diff --git a/testing/.gitignore b/testing/.gitignore new file mode 100644 index 000000000..370d0689d --- /dev/null +++ b/testing/.gitignore @@ -0,0 +1,5 @@ +*.pyc +*.pyo +*~ +*.orig +*.swp diff --git a/testing/.gitmodules b/testing/.gitmodules new file mode 100644 index 000000000..e69de29bb diff --git a/testing/.reviewboardrc b/testing/.reviewboardrc new file mode 100644 index 000000000..6a0d8e724 --- /dev/null +++ b/testing/.reviewboardrc @@ -0,0 +1,3 @@ +REPOSITORY = 'pymol-testing' +REVIEWBOARD_URL = "https://reviewboard.schrodinger.com" +TRACKING_BRANCH = 'origin/master' diff --git a/testing/README.md b/testing/README.md new file mode 100644 index 000000000..0765d54be --- /dev/null +++ b/testing/README.md @@ -0,0 +1,82 @@ +PyMOL Testing Framework +======================= + +This is a python unittest based testing framework for PyMOL. + +*Notice: "gui" tests currently don't work with PyMOL 2.x, tests should be +run with "pymol -c ...".* + +How to Run Tests +---------------- + +From the system command line: + + pymol -cq /path/to/pymol-testing/runall.pml + +From the pymol command line: + + PyMOL> run /path/to/pymol-testing/testing.py + PyMOL> run_testfiles path/to/*.py + +How to write Tests +------------------ + +A test is a method of a `pymol.testing.PyMOLTestCase` subclass and is named +with a "test" prefix. Test files go into subdirectories like "api/" or +"performance/". Each test method will start + +* with a clean PyMOL session (does reinitialize) +* from the directory of its file (does os.chdir) + +Decorators +---------- + +* `@testing.requires(keyword)`: Takes one or more keywords and skips the + test, if the requirement is not met. Valid keywords include: gui, + incentive, network, `no_run_all`, multicore +* `@testing.foreach(args1, args2, ...)`: Decorates a test method which + takes arguments + +Context Managers +---------------- + +* `PyMOLTestCase.timing(max=sec)`: Gives feedback on running time and + makes the test fail if it takes longer than `max` seconds. +* `PyMOLTestCase.mktemp()`: Generates a temporary file name and deletes + the file at context exit. + +Assertion Methods +----------------- + +In addition to the standard assertion methods of the unittest.TestCase +class, these assertion methods are currently available: + +* `assertImageEqual(img1, img2=None, delta=0)`: Takes two images (as + filenames, PIL objects or numpy arrays). If only one image is given, + grab the current PyMOL scene as second imagae +* `assertImageHasColor(color, img=None, delta=0)`: Takes a color name, RGB + or RGBA color tuple and an image (or grab the current scene) and check + if it contains the given color +* `assertImageHasNotColor` +* `assertImageHasTransparency` +* `assertImageHasNoTransparency` +* `assertColorEqual` +* `assertArrayEqual` +* `assertArrayNotEqual` + +Code Example +------------ + + from pymol import cmd, testing, stored + + class TestSomething(testing.PyMOLTestCase): + + def testFoo(self): + cmd.fragment('ala') + cmd.show_as('sticks') + cmd.orient() + self.assertImageEqual('ref-foo.png') + + @testing.requires('gui') + def testBar(self): + cmd.some_opengl_feature() diff --git a/testing/data/1519159.cif b/testing/data/1519159.cif new file mode 100644 index 000000000..ba872ada9 --- /dev/null +++ b/testing/data/1519159.cif @@ -0,0 +1,135 @@ +#------------------------------------------------------------------------------ +#$Date: 2015-05-01 08:48:03 +0000 (Fri, 01 May 2015) $ +#$Revision: 135472 $ +#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/91/1519159.cif $ +#------------------------------------------------------------------------------ +# +# This file is available in the Crystallography Open Database (COD), +# http://www.crystallography.net/ +# +# All data on this site have been placed in the public domain by the +# contributors. +# +data_1519159 +_publ_author_name 'Acharya, K.R.' +_publ_section_title +; + Crystal structure of 6-[(1-methyl-4-nitroimidazol-5-yl)thio] purine +; +_journal_issue 2 +_journal_name_full +'Proceedings of the Indian Academy of Sciences - Chemical Sciences' +_journal_page_first 183 +_journal_page_last 187 +_journal_paper_doi 10.1007/BF02842141 +_journal_volume 93 +_journal_year 1984 +_chemical_formula_moiety 'C9 H7 N7 O2 S' +_chemical_formula_sum 'C9 H7 N7 O2 S' +_chemical_name_common Azathioprine +_chemical_name_systematic +6-[(1-Methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-1H-purine +_space_group_IT_number 14 +_symmetry_cell_setting monoclinic +_symmetry_Int_Tables_number 14 +_symmetry_space_group_name_Hall '-P 2ybc' +_symmetry_space_group_name_H-M 'P 1 21/c 1' +_cell_angle_alpha 90 +_cell_angle_beta 105.99000 +_cell_angle_gamma 90 +_cell_formula_units_Z 4 +_cell_length_a 4.488(2) +_cell_length_b 31.886(4) +_cell_length_c 8.067(2) +_cell_measurement_reflns_used 20 +_cell_measurement_temperature 413 +_cell_measurement_theta_max 26 +_cell_measurement_theta_min 12 +_cell_volume 1109.8(6) +_citation_author_name 'Acharya, K.R.' +_diffrn_radiation_probe x-ray +_[local]_cod_data_source_file Azathioprine1984 +_[local]_cod_data_source_block Azathioprine +_[local]_cod_cif_authors_sg_H-M 'P 21/c' +_cod_original_cell_volume 1149.5 +_cod_database_code 1519159 +loop_ +_chemical_conn_bond_atom_1 +_chemical_conn_bond_atom_2 +_chemical_conn_bond_type +1 8 sing +1 14 sing +2 3 doub +2 8 sing +3 4 sing +3 5 sing +5 6 doub +6 7 sing +6 12 sing +7 8 doub +7 9 sing +8 1 sing +9 10 doub +10 11 sing +10 12 sing +12 13 sing +14 15 doub +14 19 sing +15 16 sing +15 24 sing +16 17 doub +17 18 sing +17 19 sing +19 20 sing +20 21 sing +20 22 sing +20 23 sing +24 25 doub +24 26 doub +20 21 sing +20 22 sing +20 23 sing +16 17 doub +17 19 sing +14 15 doub +loop_ +_symmetry_equiv_pos_as_xyz +'x, y, z' +'-x, -y, -z' +'-x, y+1/2, -z+1/2' +'x, -y+1/2, z+1/2' +loop_ +_atom_site_label +_atom_site_chemical_conn_number +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_adp_type +_atom_site_B_iso_or_equiv +_atom_site_type_symbol +S1 1 0.540(1) 0.3863(1) 0.4318(6) Bani 3.3(5) S +N2 2 0.353(3) 0.3885(4) 0.723(2) Bani 2.1(5) N +C3 3 0.315(4) 0.4101(4) 0.856(2) Bani 2.1(5) C +H3 4 0.25(3) 0.385(4) 0.96(2) Biso 2.8000 H +N4 5 0.422(3) 0.4466(4) 0.915(1) Bani 2.0(6) N +C5 6 0.575(3) 0.4655(5) 0.810(2) Bani 2.4(5) C +C6 7 0.636(3) 0.4462(5) 0.667(1) Bani 2.4(5) C +C7 8 0.510(3) 0.4086(5) 0.628(2) Bani 2.5(4) C +N8 9 0.796(3) 0.4711(3) 0.587(2) Bani 2.2(3) N +C9 10 0.837(3) 0.5039(5) 0.684(2) Bani 2.6(3) C +H9 11 0.97(3) 0.537(4) 0.66(2) Biso 3.2000 H +N10 12 0.711(3) 0.5005(3) 0.822(1) Bani 3.0(3) N +H10 13 0.64(3) 0.515(4) 0.87(2) Biso 3.7000 H +C11 14 0.382(4) 0.3377(5) 0.442(2) Bani 3.3(5) C +C12 15 0.144(5) 0.3168(6) 0.334(2) Bani 2.5000 C +N13 16 0.118(5) 0.2780(5) 0.373(3) Bani 2.7000 N +C14 17 0.351(7) 0.2754(7) 0.512(3) Bani 3.6(5) C +H14 18 0.44(3) 0.246(4) 0.59(2) Biso 4.6000 H +N15 19 0.530(4) 0.3086(4) 0.559(2) Bani 2.9(6) N +C16 20 0.797(5) 0.3125(5) 0.710(2) Bani 3.4(5) C +H16a 21 0.73(3) 0.336(4) 0.82(2) Biso 4.2000 H +H16b 22 0.82(3) 0.281(4) 0.73(2) Biso 4.2000 H +H16c 23 0.94(3) 0.345(5) 0.68(2) Biso 4.2000 H +N17 24 -0.082(4) 0.3350(5) 0.185(2) Bani 3.2(6) N +O18 25 -0.036(3) 0.3696(4) 0.136(2) Bani 3.7(3) O +O19 26 -0.316(4) 0.3156(5) 0.119(2) Bani 3.5(3) O diff --git a/testing/data/1aon.pdb.gz b/testing/data/1aon.pdb.gz new file mode 100644 index 000000000..e34b989f3 Binary files /dev/null and b/testing/data/1aon.pdb.gz differ diff --git a/testing/data/1bna.cif b/testing/data/1bna.cif new file mode 100644 index 000000000..f30df0f8d --- /dev/null +++ b/testing/data/1bna.cif @@ -0,0 +1,600 @@ +# generated by PyMOL 2.2.0a0 +# +data_1bna +_entry.id 1bna +# +_cell.entry_id 1bna +_cell.length_a 24.870 +_cell.length_b 40.390 +_cell.length_c 66.200 +_cell.angle_alpha 90.00 +_cell.angle_beta 90.00 +_cell.angle_gamma 90.00 +_symmetry.entry_id 1bna +_symmetry.space_group_name_H-M 'P 21 21 21' +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.pdbx_formal_charge +_atom_site.auth_asym_id +_atom_site.pdbx_PDB_model_num +ATOM 1 C C5' . DC A 1 1 ? 19.130 33.921 24.219 1.00 44.69 0 A 1 +ATOM 2 O O5' . DC A 1 1 ? 18.935 34.195 25.617 1.00 64.35 0 A 1 +ATOM 3 C C4' . DC A 1 1 ? 19.961 32.668 24.100 1.00 31.28 0 A 1 +ATOM 4 O O4' . DC A 1 1 ? 19.360 31.583 24.852 1.00 37.45 0 A 1 +ATOM 5 C C3' . DC A 1 1 ? 20.172 32.122 22.694 1.00 46.72 0 A 1 +ATOM 6 O O3' . DC A 1 1 ? 21.350 31.325 22.681 1.00 48.89 0 A 1 +ATOM 7 C C2' . DC A 1 1 ? 18.948 31.223 22.647 1.00 30.88 0 A 1 +ATOM 8 C C1' . DC A 1 1 ? 19.231 30.482 23.944 1.00 36.58 0 A 1 +ATOM 9 N N1 . DC A 1 1 ? 18.070 29.661 24.380 1.00 40.51 0 A 1 +ATOM 10 C C2 . DC A 1 1 ? 18.224 28.454 25.015 1.00 16.62 0 A 1 +ATOM 11 O O2 . DC A 1 1 ? 19.360 28.014 25.214 1.00 27.75 0 A 1 +ATOM 12 N N3 . DC A 1 1 ? 17.143 27.761 25.377 1.00 20.55 0 A 1 +ATOM 13 C C4 . DC A 1 1 ? 15.917 28.226 25.120 1.00 34.72 0 A 1 +ATOM 14 N N4 . DC A 1 1 ? 14.828 27.477 25.444 1.00 40.31 0 A 1 +ATOM 15 C C5 . DC A 1 1 ? 15.719 29.442 24.471 1.00 30.78 0 A 1 +ATOM 16 C C6 . DC A 1 1 ? 16.843 30.171 24.101 1.00 25.90 0 A 1 +ATOM 17 P P . DG A 1 2 ? 22.409 31.286 21.483 1.00 58.85 0 A 1 +ATOM 18 C C5' . DG A 1 2 ? 23.543 29.175 22.594 1.00 47.19 0 A 1 +ATOM 19 O O5' . DG A 1 2 ? 22.840 29.751 21.498 1.00 40.36 0 A 1 +ATOM 20 C C4' . DG A 1 2 ? 23.494 27.709 22.279 1.00 47.81 0 A 1 +ATOM 21 O O4' . DG A 1 2 ? 22.193 27.252 22.674 1.00 38.76 0 A 1 +ATOM 22 C C3' . DG A 1 2 ? 23.693 27.325 20.807 1.00 28.58 0 A 1 +ATOM 23 O O3' . DG A 1 2 ? 24.723 26.320 20.653 1.00 40.44 0 A 1 +ATOM 24 C C2' . DG A 1 2 ? 22.273 26.885 20.416 1.00 21.14 0 A 1 +ATOM 25 C C1' . DG A 1 2 ? 21.721 26.304 21.716 1.00 33.95 0 A 1 +ATOM 26 N N1 . DG A 1 2 ? 17.197 24.279 23.037 1.00 15.44 0 A 1 +ATOM 27 C C2 . DG A 1 2 ? 18.434 23.717 23.155 1.00 9.63 0 A 1 +ATOM 28 N N2 . DG A 1 2 ? 18.508 22.456 23.668 1.00 16.69 0 A 1 +ATOM 29 N N3 . DG A 1 2 ? 19.537 24.360 22.770 1.00 30.98 0 A 1 +ATOM 30 C C4 . DG A 1 2 ? 19.290 25.594 22.274 1.00 18.56 0 A 1 +ATOM 31 C C5 . DG A 1 2 ? 18.083 26.212 22.142 1.00 15.06 0 A 1 +ATOM 32 C C6 . DG A 1 2 ? 16.904 25.525 22.545 1.00 11.88 0 A 1 +ATOM 33 O O6 . DG A 1 2 ? 15.739 25.916 22.518 1.00 21.30 0 A 1 +ATOM 34 N N7 . DG A 1 2 ? 18.207 27.455 21.636 1.00 32.37 0 A 1 +ATOM 35 C C8 . DG A 1 2 ? 19.526 27.584 21.429 1.00 36.47 0 A 1 +ATOM 36 N N9 . DG A 1 2 ? 20.237 26.470 21.780 1.00 34.00 0 A 1 +ATOM 37 O OP1 . DG A 1 2 ? 23.536 32.157 21.851 1.00 57.82 0 A 1 +ATOM 38 O OP2 . DG A 1 2 ? 21.822 31.459 20.139 1.00 78.33 -1 A 1 +ATOM 39 P P . DC A 1 3 ? 25.064 25.621 19.252 1.00 44.67 0 A 1 +ATOM 40 C C5' . DC A 1 3 ? 24.584 23.285 20.335 1.00 45.75 0 A 1 +ATOM 41 O O5' . DC A 1 3 ? 24.260 24.246 19.327 1.00 35.42 0 A 1 +ATOM 42 C C4' . DC A 1 3 ? 23.523 22.233 20.245 1.00 43.02 0 A 1 +ATOM 43 O O4' . DC A 1 3 ? 22.256 22.844 20.453 1.00 36.85 0 A 1 +ATOM 44 C C3' . DC A 1 3 ? 23.424 21.557 18.903 1.00 40.14 0 A 1 +ATOM 45 O O3' . DC A 1 3 ? 24.121 20.309 18.928 1.00 49.62 0 A 1 +ATOM 46 C C2' . DC A 1 3 ? 21.930 21.406 18.661 1.00 53.79 0 A 1 +ATOM 47 C C1' . DC A 1 3 ? 21.278 21.966 19.909 1.00 22.18 0 A 1 +ATOM 48 N N1 . DC A 1 3 ? 20.196 22.889 19.521 1.00 25.44 0 A 1 +ATOM 49 C C2 . DC A 1 3 ? 18.909 22.584 19.816 1.00 19.81 0 A 1 +ATOM 50 O O2 . DC A 1 3 ? 18.685 21.512 20.382 1.00 29.92 0 A 1 +ATOM 51 N N3 . DC A 1 3 ? 17.935 23.447 19.502 1.00 21.59 0 A 1 +ATOM 52 C C4 . DC A 1 3 ? 18.217 24.603 18.897 1.00 14.01 0 A 1 +ATOM 53 N N4 . DC A 1 3 ? 17.221 25.499 18.629 1.00 26.88 0 A 1 +ATOM 54 C C5 . DC A 1 3 ? 19.526 24.945 18.571 1.00 27.59 0 A 1 +ATOM 55 C C6 . DC A 1 3 ? 20.537 24.048 18.899 1.00 27.05 0 A 1 +ATOM 56 O OP1 . DC A 1 3 ? 26.506 25.316 19.220 1.00 53.89 0 A 1 +ATOM 57 O OP2 . DC A 1 3 ? 24.559 26.412 18.115 1.00 57.79 -1 A 1 +ATOM 58 P P . DG A 1 4 ? 24.249 19.412 17.617 1.00 44.54 0 A 1 +ATOM 59 C C5' . DG A 1 4 ? 22.714 17.625 18.753 1.00 37.89 0 A 1 +ATOM 60 O O5' . DG A 1 4 ? 22.931 18.537 17.670 1.00 32.01 0 A 1 +ATOM 61 C C4' . DG A 1 4 ? 21.393 16.960 18.505 1.00 53.00 0 A 1 +ATOM 62 O O4' . DG A 1 4 ? 20.353 17.952 18.496 1.00 38.79 0 A 1 +ATOM 63 C C3' . DG A 1 4 ? 21.264 16.229 17.176 1.00 56.72 0 A 1 +ATOM 64 O O3' . DG A 1 4 ? 20.284 15.214 17.238 1.00 64.12 0 A 1 +ATOM 65 C C2' . DG A 1 4 ? 20.793 17.368 16.288 1.00 40.81 0 A 1 +ATOM 66 C C1' . DG A 1 4 ? 19.716 17.901 17.218 1.00 30.52 0 A 1 +ATOM 67 N N1 . DG A 1 4 ? 15.933 21.214 17.352 1.00 27.94 0 A 1 +ATOM 68 C C2 . DG A 1 4 ? 15.972 19.930 17.816 1.00 23.44 0 A 1 +ATOM 69 N N2 . DG A 1 4 ? 14.831 19.416 18.353 1.00 42.64 0 A 1 +ATOM 70 N N3 . DG A 1 4 ? 17.068 19.179 17.717 1.00 21.56 0 A 1 +ATOM 71 C C4 . DG A 1 4 ? 18.084 19.825 17.121 1.00 23.44 0 A 1 +ATOM 72 C C5 . DG A 1 4 ? 18.121 21.100 16.635 1.00 23.22 0 A 1 +ATOM 73 C C6 . DG A 1 4 ? 16.952 21.904 16.749 1.00 29.21 0 A 1 +ATOM 74 O O6 . DG A 1 4 ? 16.769 23.057 16.368 1.00 38.58 0 A 1 +ATOM 75 N N7 . DG A 1 4 ? 19.313 21.394 16.077 1.00 28.01 0 A 1 +ATOM 76 C C8 . DG A 1 4 ? 20.017 20.263 16.232 1.00 27.82 0 A 1 +ATOM 77 N N9 . DG A 1 4 ? 19.305 19.281 16.869 1.00 28.53 0 A 1 +ATOM 78 O OP1 . DG A 1 4 ? 25.420 18.535 17.765 1.00 61.90 0 A 1 +ATOM 79 O OP2 . DG A 1 4 ? 24.208 20.296 16.440 1.00 37.36 -1 A 1 +ATOM 80 P P . DA A 1 5 ? 20.356 13.969 16.245 1.00 57.01 0 A 1 +ATOM 81 C C5' . DA A 1 5 ? 18.015 13.569 17.362 1.00 47.67 0 A 1 +ATOM 82 O O5' . DA A 1 5 ? 18.810 13.581 16.161 1.00 47.12 0 A 1 +ATOM 83 C C4' . DA A 1 5 ? 16.672 14.088 16.957 1.00 64.79 0 A 1 +ATOM 84 O O4' . DA A 1 5 ? 16.842 15.447 16.561 1.00 47.60 0 A 1 +ATOM 85 C C3' . DA A 1 5 ? 16.019 13.393 15.764 1.00 51.50 0 A 1 +ATOM 86 O O3' . DA A 1 5 ? 14.762 12.796 16.120 1.00 52.18 0 A 1 +ATOM 87 C C2' . DA A 1 5 ? 15.952 14.498 14.696 1.00 45.00 0 A 1 +ATOM 88 C C1' . DA A 1 5 ? 15.851 15.732 15.569 1.00 26.88 0 A 1 +ATOM 89 N N1 . DA A 1 5 ? 14.966 20.578 14.118 1.00 27.61 0 A 1 +ATOM 90 C C2 . DA A 1 5 ? 14.178 19.652 14.669 1.00 18.53 0 A 1 +ATOM 91 N N3 . DA A 1 5 ? 14.463 18.392 14.984 1.00 29.16 0 A 1 +ATOM 92 C C4 . DA A 1 5 ? 15.750 18.110 14.661 1.00 15.08 0 A 1 +ATOM 93 C C5 . DA A 1 5 ? 16.673 18.953 14.098 1.00 22.49 0 A 1 +ATOM 94 C C6 . DA A 1 5 ? 16.230 20.279 13.819 1.00 18.12 0 A 1 +ATOM 95 N N6 . DA A 1 5 ? 17.045 21.222 13.268 1.00 29.30 0 A 1 +ATOM 96 N N7 . DA A 1 5 ? 17.863 18.346 13.913 1.00 34.85 0 A 1 +ATOM 97 C C8 . DA A 1 5 ? 17.658 17.103 14.382 1.00 28.14 0 A 1 +ATOM 98 N N9 . DA A 1 5 ? 16.391 16.916 14.867 1.00 16.69 0 A 1 +ATOM 99 O OP1 . DA A 1 5 ? 21.116 12.891 16.892 1.00 58.59 0 A 1 +ATOM 100 O OP2 . DA A 1 5 ? 20.837 14.423 14.910 1.00 51.96 -1 A 1 +ATOM 101 P P . DA A 1 6 ? 13.866 12.006 15.063 1.00 43.68 0 A 1 +ATOM 102 C C5' . DA A 1 6 ? 11.802 13.597 15.290 1.00 42.29 0 A 1 +ATOM 103 O O5' . DA A 1 6 ? 12.879 13.111 14.480 1.00 28.20 0 A 1 +ATOM 104 C C4' . DA A 1 6 ? 11.111 14.603 14.435 1.00 33.23 0 A 1 +ATOM 105 O O4' . DA A 1 6 ? 12.152 15.460 13.962 1.00 41.48 0 A 1 +ATOM 106 C C3' . DA A 1 6 ? 10.417 14.070 13.187 1.00 18.16 0 A 1 +ATOM 107 O O3' . DA A 1 6 ? 9.007 14.369 13.181 1.00 30.42 0 A 1 +ATOM 108 C C2' . DA A 1 6 ? 11.240 14.692 12.061 1.00 52.97 0 A 1 +ATOM 109 C C1' . DA A 1 6 ? 11.699 15.974 12.719 1.00 38.93 0 A 1 +ATOM 110 N N1 . DA A 1 6 ? 13.999 20.191 10.852 1.00 17.93 0 A 1 +ATOM 111 C C2 . DA A 1 6 ? 12.753 19.962 11.272 1.00 23.00 0 A 1 +ATOM 112 N N3 . DA A 1 6 ? 12.210 18.824 11.698 1.00 21.37 0 A 1 +ATOM 113 C C4 . DA A 1 6 ? 13.116 17.823 11.657 1.00 15.93 0 A 1 +ATOM 114 C C5 . DA A 1 6 ? 14.416 17.901 11.246 1.00 19.88 0 A 1 +ATOM 115 C C6 . DA A 1 6 ? 14.873 19.187 10.815 1.00 17.26 0 A 1 +ATOM 116 N N6 . DA A 1 6 ? 16.161 19.418 10.427 1.00 19.85 0 A 1 +ATOM 117 N N7 . DA A 1 6 ? 15.049 16.714 11.356 1.00 29.55 0 A 1 +ATOM 118 C C8 . DA A 1 6 ? 14.115 15.899 11.868 1.00 17.83 0 A 1 +ATOM 119 N N9 . DA A 1 6 ? 12.918 16.526 12.078 1.00 19.06 0 A 1 +ATOM 120 O OP1 . DA A 1 6 ? 13.028 11.039 15.800 1.00 42.55 0 A 1 +ATOM 121 O OP2 . DA A 1 6 ? 14.715 11.499 13.968 1.00 54.20 -1 A 1 +ATOM 122 P P . DT A 1 7 ? 8.081 14.050 11.915 1.00 40.72 0 A 1 +ATOM 123 C C5' . DT A 1 7 ? 7.907 16.635 11.686 1.00 34.88 0 A 1 +ATOM 124 O O5' . DT A 1 7 ? 8.239 15.387 11.076 1.00 35.21 0 A 1 +ATOM 125 C C4' . DT A 1 7 ? 8.162 17.628 10.598 1.00 31.45 0 A 1 +ATOM 126 O O4' . DT A 1 7 ? 9.543 17.580 10.279 1.00 46.82 0 A 1 +ATOM 127 C C3' . DT A 1 7 ? 7.461 17.284 9.296 1.00 23.76 0 A 1 +ATOM 128 O O3' . DT A 1 7 ? 6.251 18.034 9.162 1.00 44.27 0 A 1 +ATOM 129 C C2' . DT A 1 7 ? 8.532 17.527 8.223 1.00 26.30 0 A 1 +ATOM 130 C C1' . DT A 1 7 ? 9.644 18.209 9.019 1.00 28.96 0 A 1 +ATOM 131 N N1 . DT A 1 7 ? 11.021 17.903 8.565 1.00 20.47 0 A 1 +ATOM 132 C C2 . DT A 1 7 ? 11.822 18.923 8.176 1.00 28.01 0 A 1 +ATOM 133 O O2 . DT A 1 7 ? 11.383 20.077 8.143 1.00 40.01 0 A 1 +ATOM 134 N N3 . DT A 1 7 ? 13.119 18.641 7.852 1.00 27.94 0 A 1 +ATOM 135 C C4 . DT A 1 7 ? 13.633 17.372 7.882 1.00 15.14 0 A 1 +ATOM 136 O O4 . DT A 1 7 ? 14.830 17.222 7.619 1.00 32.54 0 A 1 +ATOM 137 C C5 . DT A 1 7 ? 12.781 16.325 8.235 1.00 10.83 0 A 1 +ATOM 138 C C6 . DT A 1 7 ? 11.465 16.616 8.594 1.00 12.19 0 A 1 +ATOM 139 C C7 . DT A 1 7 ? 13.269 14.902 8.236 1.00 36.33 0 A 1 +ATOM 140 O OP1 . DT A 1 7 ? 6.668 13.960 12.342 1.00 46.75 0 A 1 +ATOM 141 O OP2 . DT A 1 7 ? 8.600 12.894 11.137 1.00 42.53 -1 A 1 +ATOM 142 P P . DT A 1 8 ? 5.384 17.990 7.824 1.00 49.10 0 A 1 +ATOM 143 C C5' . DT A 1 8 ? 6.146 20.478 7.418 1.00 34.73 0 A 1 +ATOM 144 O O5' . DT A 1 8 ? 6.086 19.118 6.927 1.00 48.80 0 A 1 +ATOM 145 C C4' . DT A 1 8 ? 6.995 21.229 6.438 1.00 28.73 0 A 1 +ATOM 146 O O4' . DT A 1 8 ? 8.188 20.458 6.284 1.00 39.07 0 A 1 +ATOM 147 C C3' . DT A 1 8 ? 6.418 21.332 5.029 1.00 37.88 0 A 1 +ATOM 148 O O3' . DT A 1 8 ? 5.967 22.667 4.696 1.00 52.04 0 A 1 +ATOM 149 C C2' . DT A 1 8 ? 7.513 20.718 4.139 1.00 32.80 0 A 1 +ATOM 150 C C1' . DT A 1 8 ? 8.736 20.855 5.034 1.00 36.58 0 A 1 +ATOM 151 N N1 . DT A 1 8 ? 9.823 19.876 4.759 1.00 24.57 0 A 1 +ATOM 152 C C2 . DT A 1 8 ? 11.086 20.316 4.494 1.00 19.41 0 A 1 +ATOM 153 O O2 . DT A 1 8 ? 11.324 21.516 4.389 1.00 32.74 0 A 1 +ATOM 154 N N3 . DT A 1 8 ? 12.094 19.403 4.412 1.00 25.12 0 A 1 +ATOM 155 C C4 . DT A 1 8 ? 11.876 18.060 4.551 1.00 31.35 0 A 1 +ATOM 156 O O4 . DT A 1 8 ? 12.858 17.317 4.503 1.00 28.53 0 A 1 +ATOM 157 C C5 . DT A 1 8 ? 10.569 17.611 4.765 1.00 22.80 0 A 1 +ATOM 158 C C6 . DT A 1 8 ? 9.545 18.548 4.904 1.00 20.28 0 A 1 +ATOM 159 C C7 . DT A 1 8 ? 10.261 16.140 4.896 1.00 24.98 0 A 1 +ATOM 160 O OP1 . DT A 1 8 ? 4.025 18.444 8.180 1.00 41.11 0 A 1 +ATOM 161 O OP2 . DT A 1 8 ? 5.458 16.668 7.160 1.00 39.21 -1 A 1 +ATOM 162 P P . DC A 1 9 ? 5.531 23.071 3.209 1.00 48.97 0 A 1 +ATOM 163 C C5' . DC A 1 9 ? 7.636 24.627 3.249 1.00 50.86 0 A 1 +ATOM 164 O O5' . DC A 1 9 ? 6.926 23.547 2.611 1.00 43.99 0 A 1 +ATOM 165 C C4' . DC A 1 9 ? 8.897 24.853 2.457 1.00 46.66 0 A 1 +ATOM 166 O O4' . DC A 1 9 ? 9.638 23.627 2.448 1.00 42.69 0 A 1 +ATOM 167 C C3' . DC A 1 9 ? 8.717 25.240 0.998 1.00 56.96 0 A 1 +ATOM 168 O O3' . DC A 1 9 ? 9.470 26.414 0.667 1.00 63.54 0 A 1 +ATOM 169 C C2' . DC A 1 9 ? 9.126 23.965 0.253 1.00 50.41 0 A 1 +ATOM 170 C C1' . DC A 1 9 ? 10.241 23.483 1.157 1.00 41.08 0 A 1 +ATOM 171 N N1 . DC A 1 9 ? 10.524 22.022 1.015 1.00 37.23 0 A 1 +ATOM 172 C C2 . DC A 1 9 ? 11.814 21.603 0.840 1.00 40.54 0 A 1 +ATOM 173 O O2 . DC A 1 9 ? 12.691 22.447 0.670 1.00 43.89 0 A 1 +ATOM 174 N N3 . DC A 1 9 ? 12.106 20.297 0.873 1.00 32.57 0 A 1 +ATOM 175 C C4 . DC A 1 9 ? 11.141 19.395 1.046 1.00 24.65 0 A 1 +ATOM 176 N N4 . DC A 1 9 ? 11.461 18.075 1.089 1.00 27.84 0 A 1 +ATOM 177 C C5 . DC A 1 9 ? 9.803 19.775 1.177 1.00 17.61 0 A 1 +ATOM 178 C C6 . DC A 1 9 ? 9.499 21.133 1.167 1.00 30.63 0 A 1 +ATOM 179 O OP1 . DC A 1 9 ? 4.648 24.244 3.269 1.00 62.33 0 A 1 +ATOM 180 O OP2 . DC A 1 9 ? 5.010 21.905 2.470 1.00 51.53 -1 A 1 +ATOM 181 P P . DG A 1 10 ? 9.055 27.333 -0.581 1.00 65.48 0 A 1 +ATOM 182 C C5' . DG A 1 10 ? 11.382 26.940 -1.720 1.00 71.73 0 A 1 +ATOM 183 O O5' . DG A 1 10 ? 9.954 26.765 -1.771 1.00 70.30 0 A 1 +ATOM 184 C C4' . DG A 1 10 ? 11.972 26.090 -2.802 1.00 58.69 0 A 1 +ATOM 185 O O4' . DG A 1 10 ? 11.802 24.724 -2.404 1.00 41.03 0 A 1 +ATOM 186 C C3' . DG A 1 10 ? 11.327 26.178 -4.188 1.00 45.61 0 A 1 +ATOM 187 O O3' . DG A 1 10 ? 12.311 26.096 -5.214 1.00 52.70 0 A 1 +ATOM 188 C C2' . DG A 1 10 ? 10.414 24.962 -4.186 1.00 36.02 0 A 1 +ATOM 189 C C1' . DG A 1 10 ? 11.429 24.028 -3.587 1.00 50.90 0 A 1 +ATOM 190 N N1 . DG A 1 10 ? 12.729 19.299 -2.720 1.00 23.54 0 A 1 +ATOM 191 C C2 . DG A 1 10 ? 13.498 20.365 -3.082 1.00 8.73 0 A 1 +ATOM 192 N N2 . DG A 1 10 ? 14.834 20.169 -3.237 1.00 23.15 0 A 1 +ATOM 193 N N3 . DG A 1 10 ? 12.982 21.573 -3.267 1.00 24.68 0 A 1 +ATOM 194 C C4 . DG A 1 10 ? 11.656 21.601 -3.061 1.00 31.53 0 A 1 +ATOM 195 C C5 . DG A 1 10 ? 10.818 20.588 -2.718 1.00 38.99 0 A 1 +ATOM 196 C C6 . DG A 1 10 ? 11.376 19.292 -2.511 1.00 35.78 0 A 1 +ATOM 197 O O6 . DG A 1 10 ? 10.813 18.252 -2.179 1.00 34.90 0 A 1 +ATOM 198 N N7 . DG A 1 10 ? 9.541 21.009 -2.613 1.00 39.96 0 A 1 +ATOM 199 C C8 . DG A 1 10 ? 9.616 22.315 -2.910 1.00 44.49 0 A 1 +ATOM 200 N N9 . DG A 1 10 ? 10.890 22.713 -3.200 1.00 45.86 0 A 1 +ATOM 201 O OP1 . DG A 1 10 ? 9.496 28.717 -0.258 1.00 59.09 0 A 1 +ATOM 202 O OP2 . DG A 1 10 ? 7.632 27.106 -0.947 1.00 45.71 -1 A 1 +ATOM 203 P P . DC A 1 11 ? 12.763 27.421 -5.980 1.00 60.62 0 A 1 +ATOM 204 C C5' . DC A 1 11 ? 15.275 27.108 -5.318 1.00 54.70 0 A 1 +ATOM 205 O O5' . DC A 1 11 ? 14.272 27.086 -6.366 1.00 57.57 0 A 1 +ATOM 206 C C4' . DC A 1 11 ? 16.222 25.946 -5.510 1.00 72.51 0 A 1 +ATOM 207 O O4' . DC A 1 11 ? 15.443 24.754 -5.397 1.00 47.18 0 A 1 +ATOM 208 C C3' . DC A 1 11 ? 16.942 25.827 -6.848 1.00 29.82 0 A 1 +ATOM 209 O O3' . DC A 1 11 ? 18.340 25.511 -6.701 1.00 43.53 0 A 1 +ATOM 210 C C2' . DC A 1 11 ? 16.118 24.767 -7.578 1.00 51.34 0 A 1 +ATOM 211 C C1' . DC A 1 11 ? 15.856 23.836 -6.414 1.00 30.07 0 A 1 +ATOM 212 N N1 . DC A 1 11 ? 14.672 22.975 -6.637 1.00 23.25 0 A 1 +ATOM 213 C C2 . DC A 1 11 ? 14.802 21.628 -6.529 1.00 20.38 0 A 1 +ATOM 214 O O2 . DC A 1 11 ? 15.924 21.178 -6.314 1.00 38.77 0 A 1 +ATOM 215 N N3 . DC A 1 11 ? 13.723 20.842 -6.627 1.00 15.92 0 A 1 +ATOM 216 C C4 . DC A 1 11 ? 12.515 21.373 -6.836 1.00 15.82 0 A 1 +ATOM 217 N N4 . DC A 1 11 ? 11.410 20.574 -6.872 1.00 28.04 0 A 1 +ATOM 218 C C5 . DC A 1 11 ? 12.348 22.744 -6.978 1.00 26.17 0 A 1 +ATOM 219 C C6 . DC A 1 11 ? 13.470 23.558 -6.869 1.00 35.50 0 A 1 +ATOM 220 O OP1 . DC A 1 11 ? 12.796 28.572 -5.049 1.00 63.74 0 A 1 +ATOM 221 O OP2 . DC A 1 11 ? 11.886 27.542 -7.164 1.00 52.44 -1 A 1 +ATOM 222 P P . DG A 1 12 ? 19.331 25.774 -7.925 1.00 55.98 0 A 1 +ATOM 223 C C5' . DG A 1 12 ? 20.109 23.284 -8.359 1.00 69.50 0 A 1 +ATOM 224 O O5' . DG A 1 12 ? 19.302 24.412 -8.763 1.00 62.63 0 A 1 +ATOM 225 C C4' . DG A 1 12 ? 19.748 22.167 -9.299 1.00 39.92 0 A 1 +ATOM 226 O O4' . DG A 1 12 ? 18.350 21.969 -9.139 1.00 32.00 0 A 1 +ATOM 227 C C3' . DG A 1 12 ? 19.921 22.404 -10.815 1.00 50.39 0 A 1 +ATOM 228 O O3' . DG A 1 12 ? 20.985 21.635 -11.401 1.00 64.13 0 A 1 +ATOM 229 C C2' . DG A 1 12 ? 18.535 22.062 -11.381 1.00 36.18 0 A 1 +ATOM 230 C C1' . DG A 1 12 ? 17.965 21.200 -10.269 1.00 24.79 0 A 1 +ATOM 231 N N1 . DG A 1 12 ? 13.750 18.466 -9.625 1.00 40.15 0 A 1 +ATOM 232 C C2 . DG A 1 12 ? 15.042 18.043 -9.605 1.00 33.42 0 A 1 +ATOM 233 N N2 . DG A 1 12 ? 15.259 16.717 -9.406 1.00 40.53 0 A 1 +ATOM 234 N N3 . DG A 1 12 ? 16.061 18.885 -9.792 1.00 37.34 0 A 1 +ATOM 235 C C4 . DG A 1 12 ? 15.660 20.156 -10.027 1.00 31.14 0 A 1 +ATOM 236 C C5 . DG A 1 12 ? 14.388 20.640 -10.102 1.00 28.99 0 A 1 +ATOM 237 C C6 . DG A 1 12 ? 13.301 19.742 -9.856 1.00 42.63 0 A 1 +ATOM 238 O O6 . DG A 1 12 ? 12.091 19.967 -9.857 1.00 49.17 0 A 1 +ATOM 239 N N7 . DG A 1 12 ? 14.368 21.958 -10.390 1.00 38.26 0 A 1 +ATOM 240 C C8 . DG A 1 12 ? 15.663 22.289 -10.478 1.00 31.85 0 A 1 +ATOM 241 N N9 . DG A 1 12 ? 16.493 21.220 -10.265 1.00 28.44 0 A 1 +ATOM 242 O OP1 . DG A 1 12 ? 20.704 25.976 -7.408 1.00 45.83 0 A 1 +ATOM 243 O OP2 . DG A 1 12 ? 18.763 26.851 -8.758 1.00 44.26 -1 A 1 +ATOM 244 C C5' . DC B 1 13 ? 8.252 10.968 -9.854 1.00 71.49 0 B 1 +ATOM 245 O O5' . DC B 1 13 ? 7.458 11.884 -9.070 1.00 66.23 0 B 1 +ATOM 246 C C4' . DC B 1 13 ? 9.714 11.141 -9.512 1.00 56.82 0 B 1 +ATOM 247 O O4' . DC B 1 13 ? 10.144 12.455 -9.908 1.00 57.92 0 B 1 +ATOM 248 C C3' . DC B 1 13 ? 10.103 10.989 -8.055 1.00 34.34 0 B 1 +ATOM 249 O O3' . DC B 1 13 ? 11.293 10.221 -7.904 1.00 42.11 0 B 1 +ATOM 250 C C2' . DC B 1 13 ? 10.254 12.437 -7.607 1.00 29.08 0 B 1 +ATOM 251 C C1' . DC B 1 13 ? 10.896 13.044 -8.837 1.00 38.40 0 B 1 +ATOM 252 N N1 . DC B 1 13 ? 10.575 14.487 -8.944 1.00 34.33 0 B 1 +ATOM 253 C C2 . DC B 1 13 ? 11.559 15.430 -9.006 1.00 22.98 0 B 1 +ATOM 254 O O2 . DC B 1 13 ? 12.725 15.066 -8.932 1.00 50.83 0 B 1 +ATOM 255 N N3 . DC B 1 13 ? 11.246 16.714 -9.193 1.00 37.14 0 B 1 +ATOM 256 C C4 . DC B 1 13 ? 9.980 17.088 -9.334 1.00 42.60 0 B 1 +ATOM 257 N N4 . DC B 1 13 ? 9.698 18.395 -9.589 1.00 54.91 0 B 1 +ATOM 258 C C5 . DC B 1 13 ? 8.939 16.162 -9.274 1.00 56.67 0 B 1 +ATOM 259 C C6 . DC B 1 13 ? 9.265 14.824 -9.080 1.00 49.21 0 B 1 +ATOM 260 P P . DG B 1 14 ? 11.602 9.510 -6.502 1.00 60.42 0 B 1 +ATOM 261 C C5' . DG B 1 14 ? 14.100 10.021 -7.156 1.00 34.84 0 B 1 +ATOM 262 O O5' . DG B 1 14 ? 13.051 10.094 -6.177 1.00 50.94 0 B 1 +ATOM 263 C C4' . DG B 1 14 ? 15.113 10.992 -6.657 1.00 48.06 0 B 1 +ATOM 264 O O4' . DG B 1 14 ? 14.556 12.300 -6.755 1.00 37.01 0 B 1 +ATOM 265 C C3' . DG B 1 14 ? 15.445 10.806 -5.189 1.00 50.58 0 B 1 +ATOM 266 O O3' . DG B 1 14 ? 16.836 10.560 -5.013 1.00 51.98 0 B 1 +ATOM 267 C C2' . DG B 1 14 ? 14.937 12.100 -4.529 1.00 40.32 0 B 1 +ATOM 268 C C1' . DG B 1 14 ? 15.058 13.086 -5.671 1.00 46.69 0 B 1 +ATOM 269 N N1 . DG B 1 14 ? 13.952 18.079 -5.973 1.00 19.52 0 B 1 +ATOM 270 C C2 . DG B 1 14 ? 15.171 17.485 -6.107 1.00 18.48 0 B 1 +ATOM 271 N N2 . DG B 1 14 ? 16.244 18.292 -6.325 1.00 36.58 0 B 1 +ATOM 272 N N3 . DG B 1 14 ? 15.329 16.161 -5.986 1.00 46.96 0 B 1 +ATOM 273 C C4 . DG B 1 14 ? 14.179 15.499 -5.721 1.00 35.70 0 B 1 +ATOM 274 C C5 . DG B 1 14 ? 12.937 16.041 -5.558 1.00 26.27 0 B 1 +ATOM 275 C C6 . DG B 1 14 ? 12.761 17.451 -5.710 1.00 40.82 0 B 1 +ATOM 276 O O6 . DG B 1 14 ? 11.723 18.111 -5.630 1.00 44.39 0 B 1 +ATOM 277 N N7 . DG B 1 14 ? 12.016 15.103 -5.269 1.00 37.54 0 B 1 +ATOM 278 C C8 . DG B 1 14 ? 12.710 13.957 -5.259 1.00 23.48 0 B 1 +ATOM 279 N N9 . DG B 1 14 ? 14.036 14.140 -5.536 1.00 29.17 0 B 1 +ATOM 280 O OP1 . DG B 1 14 ? 11.666 8.032 -6.664 1.00 57.44 0 B 1 +ATOM 281 O OP2 . DG B 1 14 ? 10.644 10.010 -5.494 1.00 46.07 -1 B 1 +ATOM 282 P P . DC B 1 15 ? 17.478 10.380 -3.569 1.00 46.26 0 B 1 +ATOM 283 C C5' . DC B 1 15 ? 18.963 12.531 -3.996 1.00 28.78 0 B 1 +ATOM 284 O O5' . DC B 1 15 ? 17.957 11.865 -3.208 1.00 40.97 0 B 1 +ATOM 285 C C4' . DC B 1 15 ? 18.936 13.958 -3.536 1.00 32.84 0 B 1 +ATOM 286 O O4' . DC B 1 15 ? 17.592 14.409 -3.622 1.00 37.24 0 B 1 +ATOM 287 C C3' . DC B 1 15 ? 19.253 14.139 -2.066 1.00 43.98 0 B 1 +ATOM 288 O O3' . DC B 1 15 ? 20.659 14.219 -1.858 1.00 40.90 0 B 1 +ATOM 289 C C2' . DC B 1 15 ? 18.520 15.417 -1.728 1.00 36.26 0 B 1 +ATOM 290 C C1' . DC B 1 15 ? 17.545 15.602 -2.872 1.00 20.54 0 B 1 +ATOM 291 N N1 . DC B 1 15 ? 16.145 15.696 -2.428 1.00 23.10 0 B 1 +ATOM 292 C C2 . DC B 1 15 ? 15.507 16.886 -2.558 1.00 32.12 0 B 1 +ATOM 293 O O2 . DC B 1 15 ? 16.162 17.846 -2.957 1.00 30.04 0 B 1 +ATOM 294 N N3 . DC B 1 15 ? 14.209 16.983 -2.264 1.00 32.94 0 B 1 +ATOM 295 C C4 . DC B 1 15 ? 13.536 15.919 -1.825 1.00 16.43 0 B 1 +ATOM 296 N N4 . DC B 1 15 ? 12.205 16.017 -1.553 1.00 34.91 0 B 1 +ATOM 297 C C5 . DC B 1 15 ? 14.164 14.689 -1.652 1.00 22.75 0 B 1 +ATOM 298 C C6 . DC B 1 15 ? 15.509 14.584 -1.979 1.00 26.42 0 B 1 +ATOM 299 O OP1 . DC B 1 15 ? 18.665 9.516 -3.729 1.00 46.07 0 B 1 +ATOM 300 O OP2 . DC B 1 15 ? 16.427 9.940 -2.633 1.00 40.43 -1 B 1 +ATOM 301 P P . DG B 1 16 ? 21.304 14.529 -0.436 1.00 42.39 0 B 1 +ATOM 302 C C5' . DG B 1 16 ? 22.177 16.876 -1.212 1.00 33.20 0 B 1 +ATOM 303 O O5' . DG B 1 16 ? 21.306 16.117 -0.363 1.00 45.08 0 B 1 +ATOM 304 C C4' . DG B 1 16 ? 21.739 18.292 -1.021 1.00 24.95 0 B 1 +ATOM 305 O O4' . DG B 1 16 ? 20.305 18.225 -1.048 1.00 32.83 0 B 1 +ATOM 306 C C3' . DG B 1 16 ? 22.101 18.959 0.293 1.00 41.12 0 B 1 +ATOM 307 O O3' . DG B 1 16 ? 22.592 20.293 0.097 1.00 53.45 0 B 1 +ATOM 308 C C2' . DG B 1 16 ? 20.820 18.829 1.121 1.00 28.93 0 B 1 +ATOM 309 C C1' . DG B 1 16 ? 19.765 18.985 0.046 1.00 37.44 0 B 1 +ATOM 310 N N1 . DG B 1 16 ? 14.712 19.349 0.418 1.00 17.72 0 B 1 +ATOM 311 C C2 . DG B 1 16 ? 15.606 20.268 -0.027 1.00 16.23 0 B 1 +ATOM 312 N N2 . DG B 1 16 ? 15.134 21.493 -0.382 1.00 33.42 0 B 1 +ATOM 313 N N3 . DG B 1 16 ? 16.912 20.017 -0.072 1.00 26.37 0 B 1 +ATOM 314 C C4 . DG B 1 16 ? 17.236 18.794 0.384 1.00 31.72 0 B 1 +ATOM 315 C C5 . DG B 1 16 ? 16.400 17.832 0.868 1.00 9.96 0 B 1 +ATOM 316 C C6 . DG B 1 16 ? 14.996 18.090 0.882 1.00 18.10 0 B 1 +ATOM 317 O O6 . DG B 1 16 ? 14.082 17.378 1.280 1.00 31.13 0 B 1 +ATOM 318 N N7 . DG B 1 16 ? 17.080 16.744 1.281 1.00 24.14 0 B 1 +ATOM 319 C C8 . DG B 1 16 ? 18.363 17.062 1.039 1.00 17.96 0 B 1 +ATOM 320 N N9 . DG B 1 16 ? 18.513 18.299 0.468 1.00 17.75 0 B 1 +ATOM 321 O OP1 . DG B 1 16 ? 22.696 14.087 -0.524 1.00 60.41 0 B 1 +ATOM 322 O OP2 . DG B 1 16 ? 20.488 13.954 0.650 1.00 51.09 -1 B 1 +ATOM 323 P P . DA B 1 17 ? 22.904 21.238 1.339 1.00 46.87 0 B 1 +ATOM 324 C C5' . DA B 1 17 ? 21.216 22.833 0.200 1.00 30.37 0 B 1 +ATOM 325 O O5' . DA B 1 17 ? 21.577 22.107 1.390 1.00 39.51 0 B 1 +ATOM 326 C C4' . DA B 1 17 ? 20.101 23.788 0.484 1.00 35.43 0 B 1 +ATOM 327 O O4' . DA B 1 17 ? 18.913 23.054 0.816 1.00 43.05 0 B 1 +ATOM 328 C C3' . DA B 1 17 ? 20.347 24.743 1.633 1.00 44.50 0 B 1 +ATOM 329 O O3' . DA B 1 17 ? 19.732 26.010 1.411 1.00 78.59 0 B 1 +ATOM 330 C C2' . DA B 1 17 ? 19.752 23.945 2.791 1.00 44.42 0 B 1 +ATOM 331 C C1' . DA B 1 17 ? 18.497 23.393 2.145 1.00 42.55 0 B 1 +ATOM 332 N N1 . DA B 1 17 ? 14.482 20.557 3.593 1.00 35.01 0 B 1 +ATOM 333 C C2 . DA B 1 17 ? 14.597 21.801 3.118 1.00 36.47 0 B 1 +ATOM 334 N N3 . DA B 1 17 ? 15.700 22.472 2.783 1.00 38.96 0 B 1 +ATOM 335 C C4 . DA B 1 17 ? 16.791 21.706 3.002 1.00 28.24 0 B 1 +ATOM 336 C C5 . DA B 1 17 ? 16.842 20.424 3.488 1.00 18.80 0 B 1 +ATOM 337 C C6 . DA B 1 17 ? 15.577 19.817 3.786 1.00 32.58 0 B 1 +ATOM 338 N N6 . DA B 1 17 ? 15.448 18.537 4.242 1.00 29.54 0 B 1 +ATOM 339 N N7 . DA B 1 17 ? 18.114 19.984 3.584 1.00 27.60 0 B 1 +ATOM 340 C C8 . DA B 1 17 ? 18.847 21.020 3.133 1.00 20.07 0 B 1 +ATOM 341 N N9 . DA B 1 17 ? 18.079 22.095 2.758 1.00 34.56 0 B 1 +ATOM 342 O OP1 . DA B 1 17 ? 23.994 22.183 1.025 1.00 47.75 0 B 1 +ATOM 343 O OP2 . DA B 1 17 ? 23.104 20.390 2.538 1.00 46.81 -1 B 1 +ATOM 344 P P . DA B 1 18 ? 19.803 27.141 2.526 1.00 46.11 0 B 1 +ATOM 345 C C5' . DA B 1 18 ? 17.203 27.028 2.452 1.00 40.72 0 B 1 +ATOM 346 O O5' . DA B 1 18 ? 18.396 26.939 3.241 1.00 40.83 0 B 1 +ATOM 347 C C4' . DA B 1 18 ? 16.035 26.958 3.388 1.00 66.52 0 B 1 +ATOM 348 O O4' . DA B 1 18 ? 15.856 25.612 3.850 1.00 44.25 0 B 1 +ATOM 349 C C3' . DA B 1 18 ? 16.101 27.861 4.615 1.00 63.34 0 B 1 +ATOM 350 O O3' . DA B 1 18 ? 14.890 28.608 4.757 1.00 55.65 0 B 1 +ATOM 351 C C2' . DA B 1 18 ? 16.368 26.844 5.724 1.00 34.49 0 B 1 +ATOM 352 C C1' . DA B 1 18 ? 15.561 25.655 5.243 1.00 29.45 0 B 1 +ATOM 353 N N1 . DA B 1 18 ? 14.389 20.994 7.036 1.00 20.81 0 B 1 +ATOM 354 C C2 . DA B 1 18 ? 13.636 22.041 6.708 1.00 26.77 0 B 1 +ATOM 355 N N3 . DA B 1 18 ? 14.019 23.234 6.265 1.00 26.83 0 B 1 +ATOM 356 C C4 . DA B 1 18 ? 15.367 23.291 6.174 1.00 27.48 0 B 1 +ATOM 357 C C5 . DA B 1 18 ? 16.266 22.309 6.480 1.00 21.66 0 B 1 +ATOM 358 C C6 . DA B 1 18 ? 15.715 21.073 6.933 1.00 17.93 0 B 1 +ATOM 359 N N6 . DA B 1 18 ? 16.483 19.994 7.243 1.00 20.37 0 B 1 +ATOM 360 N N7 . DA B 1 18 ? 17.539 22.706 6.276 1.00 20.58 0 B 1 +ATOM 361 C C8 . DA B 1 18 ? 17.411 23.967 5.830 1.00 16.51 0 B 1 +ATOM 362 N N9 . DA B 1 18 ? 16.104 24.373 5.755 1.00 20.03 0 B 1 +ATOM 363 O OP1 . DA B 1 18 ? 19.796 28.478 1.888 1.00 49.20 0 B 1 +ATOM 364 O OP2 . DA B 1 18 ? 20.953 26.858 3.426 1.00 43.48 -1 B 1 +ATOM 365 P P . DT B 1 19 ? 14.604 29.545 6.020 1.00 48.40 0 B 1 +ATOM 366 C C5' . DT B 1 19 ? 12.398 28.171 6.303 1.00 55.04 0 B 1 +ATOM 367 O O5' . DT B 1 19 ? 13.633 28.628 6.885 1.00 53.86 0 B 1 +ATOM 368 C C4' . DT B 1 19 ? 11.809 27.217 7.302 1.00 44.86 0 B 1 +ATOM 369 O O4' . DT B 1 19 ? 12.767 26.184 7.534 1.00 48.52 0 B 1 +ATOM 370 C C3' . DT B 1 19 ? 11.515 27.822 8.669 1.00 41.77 0 B 1 +ATOM 371 O O3' . DT B 1 19 ? 10.103 27.952 8.891 1.00 57.02 0 B 1 +ATOM 372 C C2' . DT B 1 19 ? 12.267 26.906 9.630 1.00 39.28 0 B 1 +ATOM 373 C C1' . DT B 1 19 ? 12.426 25.645 8.799 1.00 27.68 0 B 1 +ATOM 374 N N1 . DT B 1 19 ? 13.609 24.850 9.205 1.00 21.67 0 B 1 +ATOM 375 C C2 . DT B 1 19 ? 13.442 23.575 9.656 1.00 31.71 0 B 1 +ATOM 376 O O2 . DT B 1 19 ? 12.311 23.101 9.802 1.00 36.00 0 B 1 +ATOM 377 N N3 . DT B 1 19 ? 14.551 22.825 9.913 1.00 24.66 0 B 1 +ATOM 378 C C4 . DT B 1 19 ? 15.815 23.321 9.777 1.00 40.64 0 B 1 +ATOM 379 O O4 . DT B 1 19 ? 16.755 22.570 10.029 1.00 31.47 0 B 1 +ATOM 380 C C5 . DT B 1 19 ? 15.972 24.647 9.362 1.00 31.79 0 B 1 +ATOM 381 C C6 . DT B 1 19 ? 14.844 25.405 9.048 1.00 14.35 0 B 1 +ATOM 382 C C7 . DT B 1 19 ? 17.345 25.239 9.234 1.00 30.05 0 B 1 +ATOM 383 O OP1 . DT B 1 19 ? 13.792 30.696 5.582 1.00 50.18 0 B 1 +ATOM 384 O OP2 . DT B 1 19 ? 15.852 29.836 6.749 1.00 44.42 -1 B 1 +ATOM 385 P P . DT B 1 20 ? 9.513 28.533 10.260 1.00 48.24 0 B 1 +ATOM 386 C C5' . DT B 1 20 ? 8.576 26.148 10.664 1.00 50.41 0 B 1 +ATOM 387 O O5' . DT B 1 20 ? 9.395 27.223 11.153 1.00 36.57 0 B 1 +ATOM 388 C C4' . DT B 1 20 ? 8.655 25.060 11.678 1.00 32.08 0 B 1 +ATOM 389 O O4' . DT B 1 20 ? 10.003 24.615 11.764 1.00 48.38 0 B 1 +ATOM 390 C C3' . DT B 1 20 ? 8.272 25.471 13.087 1.00 29.99 0 B 1 +ATOM 391 O O3' . DT B 1 20 ? 7.199 24.657 13.553 1.00 45.14 0 B 1 +ATOM 392 C C2' . DT B 1 20 ? 9.586 25.307 13.860 1.00 32.42 0 B 1 +ATOM 393 C C1' . DT B 1 20 ? 10.190 24.148 13.089 1.00 39.56 0 B 1 +ATOM 394 N N1 . DT B 1 20 ? 11.660 24.070 13.205 1.00 20.36 0 B 1 +ATOM 395 C C2 . DT B 1 20 ? 12.257 22.880 13.486 1.00 27.55 0 B 1 +ATOM 396 O O2 . DT B 1 20 ? 11.583 21.866 13.691 1.00 38.33 0 B 1 +ATOM 397 N N3 . DT B 1 20 ? 13.620 22.829 13.497 1.00 29.60 0 B 1 +ATOM 398 C C4 . DT B 1 20 ? 14.402 23.914 13.225 1.00 30.11 0 B 1 +ATOM 399 O O4 . DT B 1 20 ? 15.625 23.764 13.252 1.00 32.92 0 B 1 +ATOM 400 C C5 . DT B 1 20 ? 13.774 25.126 12.933 1.00 24.11 0 B 1 +ATOM 401 C C6 . DT B 1 20 ? 12.385 25.187 12.926 1.00 19.78 0 B 1 +ATOM 402 C C7 . DT B 1 20 ? 14.563 26.358 12.612 1.00 23.96 0 B 1 +ATOM 403 O OP1 . DT B 1 20 ? 8.145 29.007 9.998 1.00 41.28 0 B 1 +ATOM 404 O OP2 . DT B 1 20 ? 10.455 29.513 10.841 1.00 53.39 -1 B 1 +ATOM 405 P P . DC B 1 21 ? 6.594 24.823 15.016 1.00 54.73 0 B 1 +ATOM 406 C C5' . DC B 1 21 ? 7.331 22.352 15.433 1.00 60.86 0 B 1 +ATOM 407 O O5' . DC B 1 21 ? 7.409 23.731 15.839 1.00 50.67 0 B 1 +ATOM 408 C C4' . DC B 1 21 ? 8.100 21.598 16.461 1.00 40.86 0 B 1 +ATOM 409 O O4' . DC B 1 21 ? 9.478 21.902 16.263 1.00 36.88 0 B 1 +ATOM 410 C C3' . DC B 1 21 ? 7.766 22.045 17.879 1.00 53.80 0 B 1 +ATOM 411 O O3' . DC B 1 21 ? 7.036 21.041 18.611 1.00 79.04 0 B 1 +ATOM 412 C C2' . DC B 1 21 ? 9.123 22.414 18.469 1.00 48.43 0 B 1 +ATOM 413 C C1' . DC B 1 21 ? 10.107 21.743 17.523 1.00 36.51 0 B 1 +ATOM 414 N N1 . DC B 1 21 ? 11.328 22.556 17.331 1.00 24.72 0 B 1 +ATOM 415 C C2 . DC B 1 21 ? 12.534 21.939 17.329 1.00 30.96 0 B 1 +ATOM 416 O O2 . DC B 1 21 ? 12.560 20.731 17.579 1.00 34.53 0 B 1 +ATOM 417 N N3 . DC B 1 21 ? 13.639 22.639 17.035 1.00 31.69 0 B 1 +ATOM 418 C C4 . DC B 1 21 ? 13.560 23.938 16.739 1.00 21.53 0 B 1 +ATOM 419 N N4 . DC B 1 21 ? 14.685 24.628 16.404 1.00 23.72 0 B 1 +ATOM 420 C C5 . DC B 1 21 ? 12.338 24.609 16.736 1.00 30.74 0 B 1 +ATOM 421 C C6 . DC B 1 21 ? 11.193 23.878 17.035 1.00 27.58 0 B 1 +ATOM 422 O OP1 . DC B 1 21 ? 5.169 24.424 14.987 1.00 53.98 0 B 1 +ATOM 423 O OP2 . DC B 1 21 ? 6.870 26.189 15.511 1.00 65.53 -1 B 1 +ATOM 424 P P . DG B 1 22 ? 6.509 21.324 20.099 1.00 56.50 0 B 1 +ATOM 425 C C5' . DG B 1 22 ? 8.216 19.559 21.073 1.00 73.42 0 B 1 +ATOM 426 O O5' . DG B 1 22 ? 7.767 20.924 20.993 1.00 66.30 0 B 1 +ATOM 427 C C4' . DG B 1 22 ? 9.422 19.557 21.977 1.00 42.96 0 B 1 +ATOM 428 O O4' . DG B 1 22 ? 10.493 20.260 21.319 1.00 52.87 0 B 1 +ATOM 429 C C3' . DG B 1 22 ? 9.267 20.267 23.325 1.00 38.51 0 B 1 +ATOM 430 O O3' . DG B 1 22 ? 10.088 19.657 24.293 1.00 60.28 0 B 1 +ATOM 431 C C2' . DG B 1 22 ? 9.751 21.670 22.990 1.00 22.00 0 B 1 +ATOM 432 C C1' . DG B 1 22 ? 10.988 21.226 22.256 1.00 24.85 0 B 1 +ATOM 433 N N1 . DG B 1 22 ? 15.268 22.983 20.308 1.00 25.22 0 B 1 +ATOM 434 C C2 . DG B 1 22 ? 15.023 21.776 20.891 1.00 11.07 0 B 1 +ATOM 435 N N2 . DG B 1 22 ? 16.066 20.914 21.038 1.00 25.92 0 B 1 +ATOM 436 N N3 . DG B 1 22 ? 13.815 21.452 21.350 1.00 19.05 0 B 1 +ATOM 437 C C4 . DG B 1 22 ? 12.902 22.429 21.151 1.00 23.69 0 B 1 +ATOM 438 C C5 . DG B 1 22 ? 13.072 23.653 20.580 1.00 25.66 0 B 1 +ATOM 439 C C6 . DG B 1 22 ? 14.370 24.003 20.102 1.00 28.34 0 B 1 +ATOM 440 O O6 . DG B 1 22 ? 14.747 25.057 19.585 1.00 31.85 0 B 1 +ATOM 441 N N7 . DG B 1 22 ? 11.921 24.362 20.566 1.00 39.18 0 B 1 +ATOM 442 C C8 . DG B 1 22 ? 11.037 23.545 21.159 1.00 23.91 0 B 1 +ATOM 443 N N9 . DG B 1 22 ? 11.599 22.357 21.543 1.00 25.91 0 B 1 +ATOM 444 O OP1 . DG B 1 22 ? 5.387 20.397 20.396 1.00 50.81 0 B 1 +ATOM 445 O OP2 . DG B 1 22 ? 6.235 22.774 20.306 1.00 53.84 -1 B 1 +ATOM 446 P P . DC B 1 23 ? 9.477 18.627 25.340 1.00 55.93 0 B 1 +ATOM 447 C C5' . DC B 1 23 ? 11.688 17.170 25.310 1.00 63.13 0 B 1 +ATOM 448 O O5' . DC B 1 23 ? 10.807 18.067 26.034 1.00 59.70 0 B 1 +ATOM 449 C C4' . DC B 1 23 ? 13.115 17.573 25.593 1.00 27.86 0 B 1 +ATOM 450 O O4' . DC B 1 23 ? 13.284 18.804 24.893 1.00 50.51 0 B 1 +ATOM 451 C C3' . DC B 1 23 ? 13.441 17.879 27.059 1.00 46.45 0 B 1 +ATOM 452 O O3' . DC B 1 23 ? 14.341 16.938 27.677 1.00 57.21 0 B 1 +ATOM 453 C C2' . DC B 1 23 ? 13.928 19.322 27.025 1.00 68.01 0 B 1 +ATOM 454 C C1' . DC B 1 23 ? 14.312 19.508 25.568 1.00 32.05 0 B 1 +ATOM 455 N N1 . DC B 1 23 ? 14.144 20.932 25.170 1.00 23.28 0 B 1 +ATOM 456 C C2 . DC B 1 23 ? 15.199 21.595 24.630 1.00 20.62 0 B 1 +ATOM 457 O O2 . DC B 1 23 ? 16.257 20.984 24.504 1.00 29.62 0 B 1 +ATOM 458 N N3 . DC B 1 23 ? 15.067 22.877 24.257 1.00 39.00 0 B 1 +ATOM 459 C C4 . DC B 1 23 ? 13.898 23.510 24.404 1.00 30.44 0 B 1 +ATOM 460 N N4 . DC B 1 23 ? 13.771 24.813 24.018 1.00 34.66 0 B 1 +ATOM 461 C C5 . DC B 1 23 ? 12.795 22.866 24.967 1.00 27.74 0 B 1 +ATOM 462 C C6 . DC B 1 23 ? 12.935 21.540 25.359 1.00 24.58 0 B 1 +ATOM 463 O OP1 . DC B 1 23 ? 8.767 17.534 24.627 1.00 45.14 0 B 1 +ATOM 464 O OP2 . DC B 1 23 ? 8.670 19.409 26.312 1.00 41.61 -1 B 1 +ATOM 465 P P . DG B 1 24 ? 14.658 17.064 29.247 1.00 53.70 0 B 1 +ATOM 466 C C5' . DG B 1 24 ? 17.243 17.320 28.742 1.00 46.57 0 B 1 +ATOM 467 O O5' . DG B 1 24 ? 16.033 17.880 29.284 1.00 34.06 0 B 1 +ATOM 468 C C4' . DG B 1 24 ? 18.208 18.464 28.758 1.00 50.89 0 B 1 +ATOM 469 O O4' . DG B 1 24 ? 17.716 19.428 27.829 1.00 32.02 0 B 1 +ATOM 470 C C3' . DG B 1 24 ? 18.230 19.236 30.058 1.00 30.38 0 B 1 +ATOM 471 O O3' . DG B 1 24 ? 18.978 18.583 31.084 1.00 61.06 0 B 1 +ATOM 472 C C2' . DG B 1 24 ? 18.885 20.519 29.578 1.00 53.33 0 B 1 +ATOM 473 C C1' . DG B 1 24 ? 18.276 20.693 28.188 1.00 35.03 0 B 1 +ATOM 474 N N1 . DG B 1 24 ? 16.926 25.257 26.604 1.00 15.78 0 B 1 +ATOM 475 C C2 . DG B 1 24 ? 18.157 24.666 26.579 1.00 11.92 0 B 1 +ATOM 476 N N2 . DG B 1 24 ? 19.208 25.386 26.096 1.00 29.76 0 B 1 +ATOM 477 N N3 . DG B 1 24 ? 18.350 23.438 27.053 1.00 21.95 0 B 1 +ATOM 478 C C4 . DG B 1 24 ? 17.231 22.893 27.570 1.00 13.89 0 B 1 +ATOM 479 C C5 . DG B 1 24 ? 15.990 23.436 27.673 1.00 16.87 0 B 1 +ATOM 480 C C6 . DG B 1 24 ? 15.765 24.729 27.117 1.00 19.36 0 B 1 +ATOM 481 O O6 . DG B 1 24 ? 14.719 25.373 27.067 1.00 33.30 0 B 1 +ATOM 482 N N7 . DG B 1 24 ? 15.129 22.614 28.308 1.00 44.08 0 B 1 +ATOM 483 C C8 . DG B 1 24 ? 15.874 21.536 28.580 1.00 30.86 0 B 1 +ATOM 484 N N9 . DG B 1 24 ? 17.164 21.659 28.139 1.00 30.25 0 B 1 +ATOM 485 O OP1 . DG B 1 24 ? 14.863 15.717 29.825 1.00 61.79 0 B 1 +ATOM 486 O OP2 . DG B 1 24 ? 13.633 17.912 29.920 1.00 36.06 -1 B 1 +HETATM 487 O O . HOH C 2 25 ? 19.736 30.706 18.656 1.00 51.86 0 A 1 +HETATM 488 O O . HOH C 2 31 ? 10.879 26.039 -8.906 1.00 47.07 0 A 1 +HETATM 489 O O . HOH C 2 32 ? 18.320 24.816 14.948 1.00 47.72 0 A 1 +HETATM 490 O O . HOH C 2 36 ? 9.821 13.442 8.572 1.00 45.76 0 A 1 +HETATM 491 O O . HOH C 2 38 ? 8.915 15.602 -3.388 1.00 50.97 0 A 1 +HETATM 492 O O . HOH C 2 39 ? 17.505 26.340 -10.581 1.00 51.90 0 A 1 +HETATM 493 O O . HOH C 2 40 ? 28.496 23.515 18.349 1.00 45.37 0 A 1 +HETATM 494 O O . HOH C 2 41 ? 11.346 24.175 4.920 1.00 45.03 0 A 1 +HETATM 495 O O . HOH C 2 50 ? 9.098 16.119 1.277 1.00 51.80 0 A 1 +HETATM 496 O O . HOH C 2 54 ? 16.488 29.195 19.861 1.00 54.92 0 A 1 +HETATM 497 O O . HOH C 2 55 ? 22.078 25.894 15.396 1.00 62.20 0 A 1 +HETATM 498 O O . HOH C 2 58 ? 7.133 14.448 4.647 1.00 57.15 0 A 1 +HETATM 499 O O . HOH C 2 62 ? 14.095 28.151 21.614 1.00 53.85 0 A 1 +HETATM 500 O O . HOH C 2 64 ? 27.164 31.710 20.331 1.00 56.84 0 A 1 +HETATM 501 O O . HOH C 2 65 ? 15.295 11.873 12.209 1.00 57.34 0 A 1 +HETATM 502 O O . HOH C 2 66 ? 18.180 16.604 9.966 1.00 61.52 0 A 1 +HETATM 503 O O . HOH C 2 67 ? 6.216 17.035 1.672 1.00 62.91 0 A 1 +HETATM 504 O O . HOH C 2 70 ? 7.055 25.519 -2.053 1.00 55.96 0 A 1 +HETATM 505 O O . HOH C 2 74 ? 12.454 11.354 9.415 1.00 68.40 0 A 1 +HETATM 506 O O . HOH C 2 76 ? 11.492 29.103 20.090 1.00 67.46 0 A 1 +HETATM 507 O O . HOH C 2 77 ? 14.220 29.189 20.392 1.00 48.22 0 A 1 +HETATM 508 O O . HOH C 2 78 ? 6.138 19.149 13.844 1.00 62.26 0 A 1 +HETATM 509 O O . HOH C 2 79 ? 17.315 9.638 13.392 1.00 65.70 0 A 1 +HETATM 510 O O . HOH C 2 80 ? 18.951 25.757 12.989 1.00 66.47 0 A 1 +HETATM 511 O O . HOH C 2 81 ? 20.460 18.861 12.664 1.00 63.00 0 A 1 +HETATM 512 O O . HOH C 2 82 ? 3.529 19.338 12.599 1.00 65.32 0 A 1 +HETATM 513 O O . HOH C 2 84 ? 16.223 12.351 9.406 1.00 63.59 0 A 1 +HETATM 514 O O . HOH C 2 85 ? 12.989 29.901 -9.282 1.00 64.97 0 A 1 +HETATM 515 O O . HOH C 2 86 ? 17.510 30.569 18.702 1.00 61.79 0 A 1 +HETATM 516 O O . HOH C 2 87 ? 25.377 12.891 19.011 1.00 73.80 0 A 1 +HETATM 517 O O . HOH C 2 88 ? 13.610 15.742 18.593 1.00 69.48 0 A 1 +HETATM 518 O O . HOH C 2 89 ? 18.012 32.598 15.262 1.00 67.52 0 A 1 +HETATM 519 O O . HOH C 2 92 ? 8.723 13.216 6.359 1.00 70.66 0 A 1 +HETATM 520 O O . HOH C 2 97 ? 18.779 13.814 11.704 1.00 71.14 0 A 1 +HETATM 521 O O . HOH C 2 99 ? 12.227 25.192 -10.299 1.00 70.46 0 A 1 +HETATM 522 O O . HOH C 2 100 ? 12.292 30.291 27.102 1.00 73.04 0 A 1 +HETATM 523 O O . HOH C 2 102 ? 20.170 23.000 12.999 1.00 73.63 0 A 1 +HETATM 524 O O . HOH D 2 26 ? 14.354 27.683 16.369 1.00 40.92 0 B 1 +HETATM 525 O O . HOH D 2 27 ? 9.864 22.509 9.123 1.00 39.67 0 B 1 +HETATM 526 O O . HOH D 2 28 ? 19.526 19.144 7.481 1.00 51.15 0 B 1 +HETATM 527 O O . HOH D 2 29 ? 25.754 12.744 -1.835 1.00 51.80 0 B 1 +HETATM 528 O O . HOH D 2 30 ? 7.478 20.604 -9.000 1.00 44.82 0 B 1 +HETATM 529 O O . HOH D 2 33 ? 9.012 24.586 7.009 1.00 43.42 0 B 1 +HETATM 530 O O . HOH D 2 34 ? 10.152 19.917 13.381 1.00 48.04 0 B 1 +HETATM 531 O O . HOH D 2 35 ? 7.764 21.397 11.075 1.00 41.41 0 B 1 +HETATM 532 O O . HOH D 2 37 ? 13.239 14.428 2.049 1.00 55.54 0 B 1 +HETATM 533 O O . HOH D 2 42 ? 12.601 23.000 29.167 1.00 51.36 0 B 1 +HETATM 534 O O . HOH D 2 43 ? 10.440 25.542 24.443 1.00 56.79 0 B 1 +HETATM 535 O O . HOH D 2 44 ? 16.979 28.689 16.284 1.00 50.41 0 B 1 +HETATM 536 O O . HOH D 2 45 ? 4.794 22.966 13.368 1.00 45.95 0 B 1 +HETATM 537 O O . HOH D 2 46 ? 4.208 25.591 10.828 1.00 51.06 0 B 1 +HETATM 538 O O . HOH D 2 47 ? 6.362 24.374 9.188 1.00 51.85 0 B 1 +HETATM 539 O O . HOH D 2 48 ? 7.688 28.411 7.883 1.00 49.33 0 B 1 +HETATM 540 O O . HOH D 2 49 ? 18.379 17.074 4.809 1.00 50.72 0 B 1 +HETATM 541 O O . HOH D 2 51 ? 26.464 23.826 1.396 1.00 53.21 0 B 1 +HETATM 542 O O . HOH D 2 52 ? 11.014 11.318 -2.909 1.00 51.36 0 B 1 +HETATM 543 O O . HOH D 2 53 ? 9.476 27.782 26.498 1.00 60.04 0 B 1 +HETATM 544 O O . HOH D 2 56 ? 5.522 27.411 9.017 1.00 62.36 0 B 1 +HETATM 545 O O . HOH D 2 57 ? 18.456 28.409 8.821 1.00 59.63 0 B 1 +HETATM 546 O O . HOH D 2 59 ? 22.610 15.544 3.846 1.00 57.52 0 B 1 +HETATM 547 O O . HOH D 2 60 ? 24.407 13.162 2.229 1.00 52.30 0 B 1 +HETATM 548 O O . HOH D 2 61 ? 7.988 11.556 -2.976 1.00 59.14 0 B 1 +HETATM 549 O O . HOH D 2 63 ? 14.213 27.722 18.905 1.00 57.29 0 B 1 +HETATM 550 O O . HOH D 2 68 ? 19.101 11.433 1.080 1.00 59.79 0 B 1 +HETATM 551 O O . HOH D 2 69 ? 12.607 10.967 0.261 1.00 60.87 0 B 1 +HETATM 552 O O . HOH D 2 71 ? 15.062 26.024 -0.766 1.00 56.35 0 B 1 +HETATM 553 O O . HOH D 2 72 ? 16.380 6.413 -4.784 1.00 59.07 0 B 1 +HETATM 554 O O . HOH D 2 73 ? 14.059 5.751 -6.198 1.00 56.68 0 B 1 +HETATM 555 O O . HOH D 2 75 ? 9.613 17.039 29.793 1.00 63.48 0 B 1 +HETATM 556 O O . HOH D 2 83 ? 25.276 15.890 -1.301 1.00 64.53 0 B 1 +HETATM 557 O O . HOH D 2 90 ? 2.622 23.030 10.332 1.00 68.01 0 B 1 +HETATM 558 O O . HOH D 2 91 ? 19.701 22.518 9.511 1.00 70.25 0 B 1 +HETATM 559 O O . HOH D 2 93 ? 19.727 29.488 6.155 1.00 69.43 0 B 1 +HETATM 560 O O . HOH D 2 94 ? 17.241 11.563 4.511 1.00 72.18 0 B 1 +HETATM 561 O O . HOH D 2 95 ? 26.545 19.404 -1.091 1.00 70.14 0 B 1 +HETATM 562 O O . HOH D 2 96 ? 9.697 18.315 14.885 1.00 69.10 0 B 1 +HETATM 563 O O . HOH D 2 98 ? 14.292 25.159 2.287 1.00 68.44 0 B 1 +HETATM 564 O O . HOH D 2 101 ? 9.396 27.092 16.993 1.00 72.98 0 B 1 +HETATM 565 O O . HOH D 2 103 ? 19.987 21.691 6.802 1.00 72.66 0 B 1 +HETATM 566 O O . HOH D 2 104 ? 18.692 31.584 4.596 1.00 72.98 0 B 1 diff --git a/testing/data/1d_smiles.mae b/testing/data/1d_smiles.mae new file mode 100644 index 000000000..d10454451 --- /dev/null +++ b/testing/data/1d_smiles.mae @@ -0,0 +1,850 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + i_m_ct_format + s_knime_origin_directory + s_knime_origin_file_name + s_knime_origin_hostname + ::: + mol_1 + 2 + "/Users/bell" + "1D_smiles.smi" + "clara.schrodinger.com" + m_atom[18] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + i_m_color + i_m_atomic_number + ::: + 1 9 -1.125800 2.600000 0.000000 900 2 6 + 2 1 -1.125800 1.300000 0.000000 900 2 6 + 3 4 -1.125800 -0.000000 0.000000 900 2 6 + 4 7 -2.251700 -0.650000 0.000000 900 2 6 + 5 7 -3.377500 -0.000000 0.000000 900 2 6 + 6 6 -4.503300 -0.650000 0.000000 900 2 6 + 7 16 0.000000 -0.650000 0.000000 900 70 8 + 8 2 1.125800 -0.000000 0.000000 900 2 6 + 9 15 1.125800 1.300000 0.000000 900 70 8 + 10 2 2.251700 -0.650000 0.000000 900 2 6 + 11 7 2.251700 -1.950000 0.000000 900 2 6 + 12 7 3.377500 -2.600000 0.000000 900 2 6 + 13 7 4.503300 -1.950000 0.000000 900 2 6 + 14 2 3.377500 -0.000000 0.000000 900 2 6 + 15 7 4.503300 -0.650000 0.000000 900 2 6 + 16 2 3.377500 1.300000 0.000000 900 2 6 + 17 15 4.503300 1.950000 0.000000 900 70 8 + 18 17 2.251700 1.950000 0.000000 900 70 8 + ::: + } + m_bond[18] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + ::: + 1 1 2 3 + 2 2 3 1 + 3 3 4 1 + 4 3 7 1 + 5 4 5 2 + 6 5 6 1 + 7 7 8 1 + 8 8 9 2 + 9 8 10 1 + 10 10 11 1 + 11 10 14 2 + 12 11 12 2 + 13 12 13 1 + 14 13 15 2 + 15 14 15 1 + 16 14 16 1 + 17 16 17 2 + 18 16 18 1 + ::: + } +} + + +f_m_ct { + s_m_title + i_m_ct_format + s_knime_origin_directory + s_knime_origin_file_name + s_knime_origin_hostname + ::: + mol_2 + 2 + "/Users/bell" + "1D_smiles.smi" + "clara.schrodinger.com" + m_atom[28] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + i_m_color + i_m_atomic_number + i_m_formal_charge + ::: + 1 9 -7.317900 0.325000 0.000000 900 2 6 0 + 2 1 -6.192100 -0.325000 0.000000 900 2 6 0 + 3 3 -5.066200 -0.975000 0.000000 900 2 6 0 + 4 6 -4.416200 -2.100800 0.000000 900 2 6 0 + 5 6 -5.716200 -2.100800 0.000000 900 2 6 0 + 6 26 -3.940400 -0.325000 0.000000 900 43 7 0 + 7 5 -2.814600 -0.975000 0.000000 900 2 6 0 + 8 4 -1.688700 -0.325000 0.000000 900 2 6 0 + 9 6 -0.562900 -0.975000 0.000000 900 2 6 0 + 10 5 -3.940400 0.975000 0.000000 900 2 6 0 + 11 5 -2.814600 1.625000 0.000000 900 2 6 0 + 12 2 -1.688700 0.975000 0.000000 900 2 6 0 + 13 25 -0.562900 1.625000 0.000000 900 43 7 0 + 14 16 0.562900 0.975000 0.000000 900 70 8 0 + 15 2 1.688700 1.625000 0.000000 900 2 6 0 + 16 15 1.688700 2.925000 0.000000 900 70 8 0 + 17 2 2.814600 0.975000 0.000000 900 2 6 0 + 18 7 2.814600 -0.325000 0.000000 900 2 6 0 + 19 2 3.940400 -0.975000 0.000000 900 2 6 0 + 20 31 3.940400 -2.275000 0.000000 900 43 7 1 + 21 18 5.066200 -2.925000 0.000000 900 70 8 -1 + 22 15 2.814600 -2.925000 0.000000 900 70 8 0 + 23 7 5.066200 -0.325000 0.000000 900 2 6 0 + 24 2 5.066200 0.975000 0.000000 900 2 6 0 + 25 7 3.940400 1.625000 0.000000 900 2 6 0 + 26 31 6.192100 1.625000 0.000000 900 43 7 1 + 27 18 7.317900 0.975000 0.000000 900 70 8 -1 + 28 15 6.192100 2.925000 0.000000 900 70 8 0 + ::: + } + m_bond[29] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + ::: + 1 1 2 3 + 2 2 3 1 + 3 3 4 1 + 4 3 5 1 + 5 3 6 1 + 6 6 7 1 + 7 6 10 1 + 8 7 8 1 + 9 8 12 1 + 10 8 9 1 + 11 10 11 1 + 12 11 12 1 + 13 12 13 2 + 14 13 14 1 + 15 14 15 1 + 16 15 16 2 + 17 15 17 1 + 18 17 25 1 + 19 17 18 2 + 20 18 19 1 + 21 19 20 1 + 22 19 23 2 + 23 20 21 1 + 24 20 22 2 + 25 23 24 1 + 26 24 25 2 + 27 24 26 1 + 28 26 27 1 + 29 26 28 2 + ::: + } +} + + +f_m_ct { + s_m_title + i_m_ct_format + s_knime_origin_directory + s_knime_origin_file_name + s_knime_origin_hostname + ::: + mol_3 + 2 + "/Users/bell" + "1D_smiles.smi" + "clara.schrodinger.com" + m_atom[12] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + i_m_color + i_m_atomic_number + ::: + 1 9 -3.377500 0.562900 0.000000 900 2 6 + 2 1 -2.251700 -0.087100 0.000000 900 2 6 + 3 3 -1.125800 -0.737100 0.000000 900 2 6 + 4 6 -0.475800 -1.862900 0.000000 900 2 6 + 5 6 -1.775800 -1.862900 0.000000 900 2 6 + 6 26 0.000000 -0.087100 0.000000 900 43 7 + 7 5 0.000000 1.212900 0.000000 900 2 6 + 8 29 1.125800 1.862900 0.000000 900 43 7 + 9 5 1.125800 -0.737100 0.000000 900 2 6 + 10 29 2.251700 -0.087100 0.000000 900 43 7 + 11 2 2.251700 1.212900 0.000000 900 2 6 + 12 101 3.377500 1.862900 0.000000 900 13 16 + ::: + } + m_bond[12] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + ::: + 1 1 2 3 + 2 2 3 1 + 3 3 4 1 + 4 3 5 1 + 5 3 6 1 + 6 6 7 1 + 7 6 9 1 + 8 7 8 1 + 9 8 11 1 + 10 9 10 1 + 11 10 11 1 + 12 11 12 2 + ::: + } +} + + +f_m_ct { + s_m_title + i_m_ct_format + s_knime_origin_directory + s_knime_origin_file_name + s_knime_origin_hostname + ::: + mol_5 + 2 + "/Users/bell" + "1D_smiles.smi" + "clara.schrodinger.com" + m_atom[27] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + i_m_color + i_m_atomic_number + ::: + 1 9 -6.192100 -0.975000 0.000000 900 2 6 + 2 1 -5.066200 -0.325000 0.000000 900 2 6 + 3 3 -3.940400 0.325000 0.000000 900 2 6 + 4 6 -3.290400 1.450800 0.000000 900 2 6 + 5 6 -4.590400 1.450800 0.000000 900 2 6 + 6 29 -2.814600 -0.325000 0.000000 900 43 7 + 7 2 -1.688800 0.325000 0.000000 900 2 6 + 8 15 -1.688700 1.625000 0.000000 900 70 8 + 9 5 -0.562900 -0.325000 0.000000 900 2 6 + 10 25 0.562900 0.325000 0.000000 900 43 7 + 11 2 0.562900 1.625000 0.000000 900 2 6 + 12 7 1.688700 2.275000 0.000000 900 2 6 + 13 7 -0.562900 2.275000 0.000000 900 2 6 + 14 7 -0.562900 3.575000 0.000000 900 2 6 + 15 7 0.562900 4.225000 0.000000 900 2 6 + 16 7 1.688700 3.575000 0.000000 900 2 6 + 17 113 1.688700 -0.325000 0.000000 900 13 16 + 18 15 2.338700 0.800800 0.000000 900 70 8 + 19 15 1.038700 -1.450800 0.000000 900 70 8 + 20 2 2.814600 -0.975000 0.000000 900 2 6 + 21 7 3.940400 -0.325000 0.000000 900 2 6 + 22 7 5.066200 -0.975000 0.000000 900 2 6 + 23 2 5.066200 -2.275000 0.000000 900 2 6 + 24 7 3.940400 -2.925000 0.000000 900 2 6 + 25 7 2.814600 -2.275000 0.000000 900 2 6 + 26 16 6.192100 -2.925000 0.000000 900 70 8 + 27 6 6.192100 -4.225000 0.000000 900 2 6 + ::: + } + m_bond[28] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + ::: + 1 1 2 3 + 2 2 3 1 + 3 3 4 1 + 4 3 5 1 + 5 3 6 1 + 6 6 7 1 + 7 7 8 2 + 8 7 9 1 + 9 9 10 1 + 10 10 11 1 + 11 10 17 1 + 12 11 12 1 + 13 11 13 2 + 14 12 16 2 + 15 13 14 1 + 16 14 15 2 + 17 15 16 1 + 18 17 18 2 + 19 17 19 2 + 20 17 20 1 + 21 20 25 1 + 22 20 21 2 + 23 21 22 1 + 24 22 23 2 + 25 23 24 1 + 26 23 26 1 + 27 24 25 2 + 28 26 27 1 + ::: + } +} + + +f_m_ct { + s_m_title + i_m_ct_format + s_knime_origin_directory + s_knime_origin_file_name + s_knime_origin_hostname + ::: + mol_7 + 2 + "/Users/bell" + "1D_smiles.smi" + "clara.schrodinger.com" + m_atom[31] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + i_m_color + i_m_atomic_number + ::: + 1 9 -6.755000 1.625000 0.000000 900 2 6 + 2 1 -5.629200 2.275000 0.000000 900 2 6 + 3 3 -4.503300 2.925000 0.000000 900 2 6 + 4 6 -3.853300 4.050800 0.000000 900 2 6 + 5 6 -5.153300 4.050800 0.000000 900 2 6 + 6 29 -3.377500 2.275000 0.000000 900 43 7 + 7 2 -2.251700 2.925000 0.000000 900 2 6 + 8 15 -2.251700 4.225000 0.000000 900 70 8 + 9 2 -1.125800 2.275000 0.000000 900 2 6 + 10 7 -0.000000 2.925000 0.000000 900 2 6 + 11 7 1.125800 2.275000 0.000000 900 2 6 + 12 7 -1.125800 0.975000 0.000000 900 2 6 + 13 7 -0.000000 0.325000 0.000000 900 2 6 + 14 2 1.125800 0.975000 0.000000 900 2 6 + 15 5 2.251700 0.325000 0.000000 900 2 6 + 16 25 2.251700 -0.975000 0.000000 900 43 7 + 17 2 1.125800 -1.625000 0.000000 900 2 6 + 18 7 -0.000000 -0.975000 0.000000 900 2 6 + 19 7 -1.125800 -1.625000 0.000000 900 2 6 + 20 7 1.125800 -2.925000 0.000000 900 2 6 + 21 7 -0.000000 -3.575000 0.000000 900 2 6 + 22 7 -1.125800 -2.925000 0.000000 900 2 6 + 23 113 3.377500 -1.625000 0.000000 900 13 16 + 24 15 2.727500 -2.750800 0.000000 900 70 8 + 25 15 4.027500 -0.499200 0.000000 900 70 8 + 26 2 4.503300 -2.275000 0.000000 900 2 6 + 27 7 5.629200 -1.625000 0.000000 900 2 6 + 28 7 6.755000 -2.275000 0.000000 900 2 6 + 29 7 6.755000 -3.575000 0.000000 900 2 6 + 30 7 5.629200 -4.225000 0.000000 900 2 6 + 31 7 4.503300 -3.575000 0.000000 900 2 6 + ::: + } + m_bond[33] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + ::: + 1 1 2 3 + 2 2 3 1 + 3 3 4 1 + 4 3 5 1 + 5 3 6 1 + 6 6 7 1 + 7 7 8 2 + 8 7 9 1 + 9 9 10 1 + 10 9 12 2 + 11 10 11 2 + 12 11 14 1 + 13 12 13 1 + 14 13 14 2 + 15 14 15 1 + 16 15 16 1 + 17 16 17 1 + 18 16 23 1 + 19 17 18 1 + 20 17 20 2 + 21 18 19 2 + 22 19 22 1 + 23 20 21 1 + 24 21 22 2 + 25 23 24 2 + 26 23 25 2 + 27 23 26 1 + 28 26 31 1 + 29 26 27 2 + 30 27 28 1 + 31 28 29 2 + 32 29 30 1 + 33 30 31 2 + ::: + } +} + + +f_m_ct { + s_m_title + i_m_ct_format + s_knime_origin_directory + s_knime_origin_file_name + s_knime_origin_hostname + ::: + mol_8 + 2 + "/Users/bell" + "1D_smiles.smi" + "clara.schrodinger.com" + m_atom[26] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + i_m_color + i_m_atomic_number + i_m_formal_charge + ::: + 1 9 -6.192100 3.900000 0.000000 900 2 6 0 + 2 1 -5.066200 3.250000 0.000000 900 2 6 0 + 3 3 -3.940400 2.600000 0.000000 900 2 6 0 + 4 6 -3.290400 1.474200 0.000000 900 2 6 0 + 5 6 -4.590400 1.474200 0.000000 900 2 6 0 + 6 29 -2.814600 3.250000 0.000000 900 43 7 0 + 7 113 -1.688700 2.600000 0.000000 900 13 16 0 + 8 15 -1.038800 3.725800 0.000000 900 70 8 0 + 9 15 -2.338700 1.474200 0.000000 900 70 8 0 + 10 2 -0.562900 1.950000 0.000000 900 2 6 0 + 11 7 0.562900 2.600000 0.000000 900 2 6 0 + 12 7 1.688700 1.950000 0.000000 900 2 6 0 + 13 2 1.688700 0.650000 0.000000 900 2 6 0 + 14 7 0.562900 0.000000 0.000000 900 2 6 0 + 15 7 -0.562900 0.650000 0.000000 900 2 6 0 + 16 16 2.814600 0.000000 0.000000 900 70 8 0 + 17 2 2.814600 -1.300000 0.000000 900 2 6 0 + 18 2 1.688800 -1.950000 0.000000 900 2 6 0 + 19 57 0.562900 -1.300000 0.000000 900 9 17 0 + 20 7 1.688800 -3.250000 0.000000 900 2 6 0 + 21 7 2.814600 -3.900000 0.000000 900 2 6 0 + 22 7 3.940400 -3.250000 0.000000 900 2 6 0 + 23 2 3.940400 -1.950000 0.000000 900 2 6 0 + 24 31 5.066200 -1.300000 0.000000 900 43 7 1 + 25 18 6.192100 -1.950000 0.000000 900 70 8 -1 + 26 15 5.066200 0.000000 0.000000 900 70 8 0 + ::: + } + m_bond[27] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + ::: + 1 1 2 3 + 2 2 3 1 + 3 3 4 1 + 4 3 5 1 + 5 3 6 1 + 6 6 7 1 + 7 7 8 2 + 8 7 9 2 + 9 7 10 1 + 10 10 15 1 + 11 10 11 2 + 12 11 12 1 + 13 12 13 2 + 14 13 14 1 + 15 13 16 1 + 16 14 15 2 + 17 16 17 1 + 18 17 23 1 + 19 17 18 2 + 20 18 19 1 + 21 18 20 1 + 22 20 21 2 + 23 21 22 1 + 24 22 23 2 + 25 23 24 1 + 26 24 25 1 + 27 24 26 2 + ::: + } +} + + +f_m_ct { + s_m_title + i_m_ct_format + s_knime_origin_directory + s_knime_origin_file_name + s_knime_origin_hostname + ::: + mol_10 + 2 + "/Users/bell" + "1D_smiles.smi" + "clara.schrodinger.com" + m_atom[12] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + i_m_color + i_m_atomic_number + ::: + 1 9 4.503300 -1.300000 0.000000 900 2 6 + 2 1 3.377500 -0.650000 0.000000 900 2 6 + 3 3 2.251700 -0.000000 0.000000 900 2 6 + 4 6 2.901700 1.125800 0.000000 900 2 6 + 5 17 1.601700 1.125800 0.000000 900 70 8 + 6 5 1.125800 -0.650000 0.000000 900 2 6 + 7 5 0.000000 -0.000000 0.000000 900 2 6 + 8 7 -1.125800 -0.650000 0.000000 900 2 6 + 9 2 -2.251700 -0.000000 0.000000 900 2 6 + 10 6 -2.251700 1.300000 0.000000 900 2 6 + 11 5 -3.377500 -0.650000 0.000000 900 2 6 + 12 17 -4.503300 -0.000000 0.000000 900 70 8 + ::: + } + m_bond[11] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + ::: + 1 1 2 3 + 2 2 3 1 + 3 3 4 1 + 4 3 5 1 + 5 3 6 1 + 6 6 7 1 + 7 7 8 1 + 8 8 9 2 + 9 9 10 1 + 10 9 11 1 + 11 11 12 1 + ::: + } +} + + +f_m_ct { + s_m_title + i_m_ct_format + s_knime_origin_directory + s_knime_origin_file_name + s_knime_origin_hostname + ::: + mol_11 + 2 + "/Users/bell" + "1D_smiles.smi" + "clara.schrodinger.com" + m_atom[34] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + i_m_color + i_m_atomic_number + ::: + 1 9 6.346500 1.364800 0.000000 900 2 6 + 2 1 5.066200 1.590500 0.000000 900 2 6 + 3 3 3.786000 1.816300 0.000000 900 2 6 + 4 5 2.505700 1.590500 0.000000 900 2 6 + 5 5 4.230600 3.037900 0.000000 900 2 6 + 6 5 3.395000 4.033700 0.000000 900 2 6 + 7 5 2.114800 3.808000 0.000000 900 2 6 + 8 5 1.670100 2.586400 0.000000 900 2 6 + 9 29 3.786000 0.516300 0.000000 900 43 7 + 10 2 2.660200 -0.133700 0.000000 900 2 6 + 11 15 1.534300 0.516300 0.000000 900 70 8 + 12 2 2.660200 -1.433700 0.000000 900 2 6 + 13 7 3.786000 -2.083700 0.000000 900 2 6 + 14 7 3.786000 -3.383700 0.000000 900 2 6 + 15 7 2.660200 -4.033700 0.000000 900 2 6 + 16 7 1.534300 -3.383700 0.000000 900 2 6 + 17 2 1.534300 -2.083700 0.000000 900 2 6 + 18 2 0.408500 -1.433700 0.000000 900 2 6 + 19 15 0.408500 -0.133700 0.000000 900 70 8 + 20 29 -0.717300 -2.083700 0.000000 900 43 7 + 21 2 -1.843200 -1.433700 0.000000 900 2 6 + 22 7 -1.843200 -0.133700 0.000000 900 2 6 + 23 2 -2.969000 0.516300 0.000000 900 2 6 + 24 3 -2.969000 1.816300 0.000000 900 2 6 + 25 56 -1.669000 1.816300 0.000000 900 8 9 + 26 56 -2.319000 2.942100 0.000000 900 8 9 + 27 56 -4.094800 2.466300 0.000000 900 8 9 + 28 7 -4.094800 -0.133700 0.000000 900 2 6 + 29 2 -4.094800 -1.433700 0.000000 900 2 6 + 30 7 -2.969000 -2.083700 0.000000 900 2 6 + 31 3 -5.220700 -2.083700 0.000000 900 2 6 + 32 56 -4.570700 -3.209600 0.000000 900 8 9 + 33 56 -5.870700 -3.209600 0.000000 900 8 9 + 34 56 -6.346500 -1.433700 0.000000 900 8 9 + ::: + } + m_bond[36] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + ::: + 1 1 2 3 + 2 2 3 1 + 3 3 4 1 + 4 3 5 1 + 5 3 9 1 + 6 4 8 1 + 7 5 6 1 + 8 6 7 1 + 9 7 8 1 + 10 9 10 1 + 11 10 11 2 + 12 10 12 1 + 13 12 17 1 + 14 12 13 2 + 15 13 14 1 + 16 14 15 2 + 17 15 16 1 + 18 16 17 2 + 19 17 18 1 + 20 18 19 2 + 21 18 20 1 + 22 20 21 1 + 23 21 30 1 + 24 21 22 2 + 25 22 23 1 + 26 23 24 1 + 27 23 28 2 + 28 24 25 1 + 29 24 26 1 + 30 24 27 1 + 31 28 29 1 + 32 29 30 2 + 33 29 31 1 + 34 31 32 1 + 35 31 33 1 + 36 31 34 1 + ::: + } +} + + +f_m_ct { + s_m_title + i_m_ct_format + s_knime_origin_directory + s_knime_origin_file_name + s_knime_origin_hostname + ::: + mol_12 + 2 + "/Users/bell" + "1D_smiles.smi" + "clara.schrodinger.com" + m_atom[27] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + i_m_color + i_m_atomic_number + ::: + 1 9 5.656000 -3.496600 0.000000 900 2 6 + 2 1 5.211400 -2.275000 0.000000 900 2 6 + 3 3 4.766700 -1.053400 0.000000 900 2 6 + 4 5 3.931100 -0.057500 0.000000 900 2 6 + 5 5 6.047000 -0.827700 0.000000 900 2 6 + 6 5 6.491600 0.393900 0.000000 900 2 6 + 7 5 5.656000 1.389800 0.000000 900 2 6 + 8 5 4.375700 1.164100 0.000000 900 2 6 + 9 29 3.640900 -1.703400 0.000000 900 43 7 + 10 2 2.515100 -1.053400 0.000000 900 2 6 + 11 101 2.515100 0.246600 0.000000 900 13 16 + 12 29 1.389200 -1.703400 0.000000 900 43 7 + 13 2 0.263400 -1.053400 0.000000 900 2 6 + 14 7 0.263400 0.246600 0.000000 900 2 6 + 15 7 -0.862400 0.896600 0.000000 900 2 6 + 16 2 -1.988300 0.246600 0.000000 900 2 6 + 17 7 -1.988300 -1.053400 0.000000 900 2 6 + 18 7 -0.862400 -1.703400 0.000000 900 2 6 + 19 113 -3.114100 0.896600 0.000000 900 13 16 + 20 15 -2.464100 2.022400 0.000000 900 70 8 + 21 15 -3.764100 -0.229200 0.000000 900 70 8 + 22 25 -4.239900 1.546600 0.000000 900 43 7 + 23 5 -4.239900 2.846600 0.000000 900 2 6 + 24 5 -5.365800 3.496600 0.000000 900 2 6 + 25 5 -6.491600 2.846600 0.000000 900 2 6 + 26 5 -6.491600 1.546600 0.000000 900 2 6 + 27 5 -5.365800 0.896600 0.000000 900 2 6 + ::: + } + m_bond[29] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + ::: + 1 1 2 3 + 2 2 3 1 + 3 3 4 1 + 4 3 5 1 + 5 3 9 1 + 6 4 8 1 + 7 5 6 1 + 8 6 7 1 + 9 7 8 1 + 10 9 10 1 + 11 10 11 2 + 12 10 12 1 + 13 12 13 1 + 14 13 18 1 + 15 13 14 2 + 16 14 15 1 + 17 15 16 2 + 18 16 17 1 + 19 16 19 1 + 20 17 18 2 + 21 19 20 2 + 22 19 21 2 + 23 19 22 1 + 24 22 27 1 + 25 22 23 1 + 26 23 24 1 + 27 24 25 1 + 28 25 26 1 + 29 26 27 1 + ::: + } +} + + +f_m_ct { + s_m_title + i_m_ct_format + s_knime_origin_directory + s_knime_origin_file_name + s_knime_origin_hostname + ::: + mol_13 + 2 + "/Users/bell" + "1D_smiles.smi" + "clara.schrodinger.com" + m_atom[26] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + i_m_color + i_m_atomic_number + i_m_formal_charge + ::: + 1 9 5.220700 -1.689800 0.000000 900 2 6 0 + 2 1 3.940400 -1.915500 0.000000 900 2 6 0 + 3 3 2.660200 -2.141300 0.000000 900 2 6 0 + 4 5 1.379900 -1.915500 0.000000 900 2 6 0 + 5 5 3.104800 -3.362900 0.000000 900 2 6 0 + 6 5 2.269200 -4.358700 0.000000 900 2 6 0 + 7 5 0.988900 -4.133000 0.000000 900 2 6 0 + 8 5 0.544300 -2.911400 0.000000 900 2 6 0 + 9 29 2.660200 -0.841300 0.000000 900 43 7 0 + 10 113 1.534300 -0.191300 0.000000 900 13 16 0 + 11 15 2.184300 0.934600 0.000000 900 70 8 0 + 12 15 0.884300 -1.317100 0.000000 900 70 8 0 + 13 2 0.408500 0.458700 0.000000 900 2 6 0 + 14 7 -0.717300 -0.191300 0.000000 900 2 6 0 + 15 7 -1.843200 0.458700 0.000000 900 2 6 0 + 16 2 -1.843200 1.758700 0.000000 900 2 6 0 + 17 2 -0.717300 2.408700 0.000000 900 2 6 0 + 18 7 0.408500 1.758700 0.000000 900 2 6 0 + 19 31 -0.717300 3.708700 0.000000 900 43 7 1 + 20 18 -1.843200 4.358700 0.000000 900 70 8 -1 + 21 15 0.408500 4.358700 0.000000 900 70 8 0 + 22 49 -2.969000 2.408700 0.000000 900 13 16 0 + 23 3 -4.094800 1.758700 0.000000 900 2 6 0 + 24 6 -3.444800 0.632900 0.000000 900 2 6 0 + 25 6 -4.744800 0.632900 0.000000 900 2 6 0 + 26 6 -5.220700 2.408700 0.000000 900 2 6 0 + ::: + } + m_bond[27] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + ::: + 1 1 2 3 + 2 2 3 1 + 3 3 4 1 + 4 3 5 1 + 5 3 9 1 + 6 4 8 1 + 7 5 6 1 + 8 6 7 1 + 9 7 8 1 + 10 9 10 1 + 11 10 11 2 + 12 10 12 2 + 13 10 13 1 + 14 13 18 1 + 15 13 14 2 + 16 14 15 1 + 17 15 16 2 + 18 16 17 1 + 19 16 22 1 + 20 17 18 2 + 21 17 19 1 + 22 19 20 1 + 23 19 21 2 + 24 22 23 1 + 25 23 24 1 + 26 23 25 1 + 27 23 26 1 + ::: + } +} + + diff --git a/testing/data/1ehz-5.pdb b/testing/data/1ehz-5.pdb new file mode 100644 index 000000000..c4cf1557b --- /dev/null +++ b/testing/data/1ehz-5.pdb @@ -0,0 +1,113 @@ +ATOM 1 P G A 1 50.626 49.730 50.573 1.00100.19 A P +ATOM 2 C5' G A 1 50.216 49.948 53.210 1.00 98.63 A C +ATOM 3 O5' G A 1 50.161 49.136 52.023 1.00 99.82 A O +ATOM 4 C4' G A 1 50.968 49.231 54.309 1.00 97.84 A C +ATOM 5 O4' G A 1 50.450 47.888 54.472 1.00 97.10 A O +ATOM 6 C3' G A 1 52.454 49.030 54.074 1.00 98.07 A C +ATOM 7 O3' G A 1 53.203 50.177 54.425 1.00 99.39 A O +ATOM 8 C2' G A 1 52.781 47.831 54.957 1.00 96.96 A C +ATOM 9 O2' G A 1 53.018 48.156 56.313 1.00 96.77 A O +ATOM 10 C1' G A 1 51.502 47.007 54.836 1.00 95.70 A C +ATOM 11 N1 G A 1 53.588 42.588 53.534 1.00 90.71 A N +ATOM 12 C2 G A 1 53.685 43.282 54.716 1.00 91.21 A C +ATOM 13 N2 G A 1 54.452 42.733 55.671 1.00 91.23 A N +ATOM 14 N3 G A 1 53.077 44.429 54.946 1.00 91.92 A N +ATOM 15 C4 G A 1 52.356 44.836 53.879 1.00 92.62 A C +ATOM 16 C5 G A 1 52.197 44.218 52.658 1.00 91.47 A C +ATOM 17 C6 G A 1 52.848 42.992 52.425 1.00 90.68 A C +ATOM 18 O6 G A 1 52.826 42.291 51.404 1.00 90.38 A O +ATOM 19 N7 G A 1 51.379 44.966 51.831 1.00 91.19 A N +ATOM 20 C8 G A 1 51.064 46.007 52.547 1.00 92.60 A C +ATOM 21 N9 G A 1 51.628 45.992 53.798 1.00 93.67 A N +ATOM 22 OP1 G A 1 49.854 48.893 49.562 1.00100.19 A O +ATOM 23 OP2 G A 1 52.137 49.542 50.511 1.00 99.21 A O1- +ATOM 24 OP3 G A 1 50.193 51.190 50.534 1.00 99.85 A O +ATOM 25 P C A 2 54.635 50.420 53.741 1.00100.19 A P +ATOM 26 C5' C A 2 55.925 49.246 55.742 1.00 95.40 A C +ATOM 27 O5' C A 2 55.563 49.261 54.342 1.00 98.27 A O +ATOM 28 C4' C A 2 56.836 48.075 56.049 1.00 93.33 A C +ATOM 29 O4' C A 2 56.122 46.828 55.830 1.00 92.18 A O +ATOM 30 C3' C A 2 58.090 47.947 55.197 1.00 92.75 A C +ATOM 31 O3' C A 2 59.174 48.753 55.651 1.00 92.89 A O +ATOM 32 C2' C A 2 58.416 46.463 55.298 1.00 91.81 A C +ATOM 33 O2' C A 2 59.140 46.136 56.466 1.00 91.36 A O +ATOM 34 C1' C A 2 57.022 45.836 55.356 1.00 90.59 A C +ATOM 35 N1 C A 2 56.570 45.364 54.029 1.00 88.84 A N +ATOM 36 C2 C A 2 57.094 44.157 53.520 1.00 88.64 A C +ATOM 37 O2 C A 2 57.921 43.516 54.198 1.00 88.97 A O +ATOM 38 N3 C A 2 56.686 43.721 52.301 1.00 87.36 A N +ATOM 39 C4 C A 2 55.802 44.437 51.597 1.00 87.11 A C +ATOM 40 N4 C A 2 55.430 43.972 50.397 1.00 86.30 A N +ATOM 41 C5 C A 2 55.259 45.660 52.089 1.00 86.87 A C +ATOM 42 C6 C A 2 55.663 46.080 53.296 1.00 88.01 A C +ATOM 43 OP1 C A 2 55.145 51.726 54.238 1.00100.19 A O +ATOM 44 OP2 C A 2 54.465 50.204 52.269 1.00100.19 A O1- +ATOM 45 P G A 3 60.184 49.419 54.574 1.00 92.31 A P +ATOM 46 C5' G A 3 62.175 47.724 54.969 1.00 83.44 A C +ATOM 47 O5' G A 3 61.137 48.219 54.105 1.00 88.57 A O +ATOM 48 C4' G A 3 62.769 46.443 54.422 1.00 79.87 A C +ATOM 49 O4' G A 3 61.734 45.427 54.299 1.00 78.36 A O +ATOM 50 C3' G A 3 63.405 46.499 53.040 1.00 78.97 A C +ATOM 51 O3' G A 3 64.741 47.029 53.060 1.00 79.76 A O +ATOM 52 C2' G A 3 63.359 45.032 52.608 1.00 77.19 A C +ATOM 53 O2' G A 3 64.411 44.256 53.155 1.00 77.80 A O +ATOM 54 C1' G A 3 62.018 44.572 53.194 1.00 73.98 A C +ATOM 55 N1 G A 3 59.893 42.491 49.072 1.00 54.00 A N +ATOM 56 C2 G A 3 60.906 42.006 49.876 1.00 55.46 A C +ATOM 57 N2 G A 3 61.512 40.873 49.479 1.00 48.16 A N +ATOM 58 N3 G A 3 61.312 42.605 50.983 1.00 56.69 A N +ATOM 59 C4 G A 3 60.666 43.774 51.193 1.00 61.76 A C +ATOM 60 C5 G A 3 59.655 44.348 50.447 1.00 59.95 A C +ATOM 61 C6 G A 3 59.189 43.675 49.292 1.00 55.65 A C +ATOM 62 O6 G A 3 58.287 44.013 48.522 1.00 53.32 A O +ATOM 63 N7 G A 3 59.252 45.556 51.003 1.00 62.99 A N +ATOM 64 C8 G A 3 60.024 45.702 52.050 1.00 65.03 A C +ATOM 65 N9 G A 3 60.934 44.675 52.202 1.00 68.20 A N +ATOM 66 OP1 G A 3 61.015 50.422 55.295 1.00 92.97 A O +ATOM 67 OP2 G A 3 59.371 49.857 53.404 1.00 91.56 A O1- +ATOM 68 P G A 4 65.295 47.868 51.793 1.00 79.34 A P +ATOM 69 C5' G A 4 66.789 45.843 51.019 1.00 68.95 A C +ATOM 70 O5' G A 4 65.720 46.752 50.724 1.00 75.17 A O +ATOM 71 C4' G A 4 66.749 44.634 50.114 1.00 65.13 A C +ATOM 72 O4' G A 4 65.484 43.939 50.258 1.00 61.83 A O +ATOM 73 C3' G A 4 66.881 44.840 48.611 1.00 62.79 A C +ATOM 74 O3' G A 4 68.230 44.977 48.176 1.00 61.75 A O +ATOM 75 C2' G A 4 66.318 43.538 48.064 1.00 60.58 A C +ATOM 76 O2' G A 4 67.283 42.514 48.122 1.00 59.59 A O +ATOM 77 C1' G A 4 65.192 43.241 49.051 1.00 58.29 A C +ATOM 78 N1 G A 4 61.672 42.428 45.540 1.00 40.34 A N +ATOM 79 C2 G A 4 62.788 41.686 45.867 1.00 42.60 A C +ATOM 80 N2 G A 4 63.034 40.588 45.135 1.00 38.91 A N +ATOM 81 N3 G A 4 63.612 41.994 46.850 1.00 44.40 A N +ATOM 82 C4 G A 4 63.239 43.117 47.480 1.00 48.65 A C +ATOM 83 C5 G A 4 62.144 43.926 47.243 1.00 45.95 A C +ATOM 84 C6 G A 4 61.246 43.573 46.206 1.00 43.95 A C +ATOM 85 O6 G A 4 60.182 44.136 45.874 1.00 42.46 A O +ATOM 86 N7 G A 4 62.140 45.013 48.107 1.00 46.88 A N +ATOM 87 C8 G A 4 63.204 44.843 48.842 1.00 49.19 A C +ATOM 88 N9 G A 4 63.923 43.716 48.500 1.00 53.36 A N +ATOM 89 OP1 G A 4 66.538 48.562 52.246 1.00 80.87 A O +ATOM 90 OP2 G A 4 64.193 48.679 51.209 1.00 79.00 A O1- +ATOM 91 P A A 5 68.530 45.722 46.789 1.00 59.03 A P +ATOM 92 C5' A A 5 68.648 43.529 45.323 1.00 53.41 A C +ATOM 93 O5' A A 5 67.957 44.735 45.675 1.00 57.14 A O +ATOM 94 C4' A A 5 67.927 42.844 44.191 1.00 50.63 A C +ATOM 95 O4' A A 5 66.589 42.480 44.646 1.00 48.70 A O +ATOM 96 C3' A A 5 67.665 43.715 42.964 1.00 50.77 A C +ATOM 97 O3' A A 5 68.747 43.769 42.051 1.00 52.86 A O +ATOM 98 C2' A A 5 66.455 43.024 42.355 1.00 48.94 A C +ATOM 99 O2' A A 5 66.864 41.798 41.731 1.00 48.54 A O +ATOM 100 C1' A A 5 65.646 42.719 43.615 1.00 44.50 A C +ATOM 101 N1 A A 5 61.233 45.057 42.644 1.00 35.14 A N +ATOM 102 C2 A A 5 61.870 44.017 42.074 1.00 38.97 A C +ATOM 103 N3 A A 5 63.024 43.467 42.399 1.00 36.02 A N +ATOM 104 C4 A A 5 63.571 44.119 43.437 1.00 39.04 A C +ATOM 105 C5 A A 5 63.049 45.220 44.115 1.00 38.26 A C +ATOM 106 C6 A A 5 61.796 45.688 43.683 1.00 35.83 A C +ATOM 107 N6 A A 5 61.110 46.688 44.232 1.00 32.66 A N +ATOM 108 N7 A A 5 63.925 45.649 45.113 1.00 41.58 A N +ATOM 109 C8 A A 5 64.938 44.803 45.016 1.00 39.75 A C +ATOM 110 N9 A A 5 64.779 43.843 44.021 1.00 42.01 A N +ATOM 111 OP1 A A 5 69.991 45.842 46.548 1.00 60.84 A O +ATOM 112 OP2 A A 5 67.685 46.959 46.834 1.00 60.64 A O1- +END diff --git a/testing/data/1hbb_entity_poly_seq.cif b/testing/data/1hbb_entity_poly_seq.cif new file mode 100644 index 000000000..f0ff56c5b --- /dev/null +++ b/testing/data/1hbb_entity_poly_seq.cif @@ -0,0 +1,863 @@ +data_1HBB +# +loop_ +_entity_poly.entity_id +_entity_poly.type +_entity_poly.nstd_linkage +_entity_poly.nstd_monomer +1 'polypeptide(L)' no no +2 'polypeptide(L)' no no +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.num +_entity_poly_seq.mon_id +_entity_poly_seq.hetero +1 1 VAL n +1 2 LEU n +1 3 SER n +1 4 PRO n +1 5 ALA n +1 6 ASP n +1 7 LYS n +1 8 THR n +1 9 ASN n +1 10 VAL n +1 11 LYS n +1 12 ALA n +1 13 ALA n +1 14 TRP n +1 15 GLY n +1 16 LYS n +1 17 VAL n +1 18 GLY n +1 19 ALA n +1 20 HIS n +1 21 ALA n +1 22 GLY n +1 23 GLU n +1 24 TYR n +1 25 GLY n +1 26 ALA n +1 27 GLU n +1 28 ALA n +1 29 LEU n +1 30 GLU n +1 31 ARG n +1 32 MET n +1 33 PHE n +1 34 LEU n +1 35 SER n +1 36 PHE n +1 37 PRO n +1 38 THR n +1 39 THR n +1 40 LYS n +1 41 THR n +1 42 TYR n +1 43 PHE n +1 44 PRO n +1 45 HIS n +1 46 PHE n +1 47 ASP n +1 48 LEU n +1 49 SER n +1 50 HIS n +1 51 GLY n +1 52 SER n +1 53 ALA n +1 54 GLN n +1 55 VAL n +1 56 LYS n +1 57 GLY n +1 58 HIS n +1 59 GLY n +1 60 LYS n +1 61 LYS n +1 62 VAL n +1 63 ALA n +1 64 ASP n +1 65 ALA n +1 66 LEU n +1 67 THR n +1 68 ASN n +1 69 ALA n +1 70 VAL n +1 71 ALA n +1 72 HIS n +1 73 VAL n +1 74 ASP n +1 75 ASP n +1 76 MET n +1 77 PRO n +1 78 ASN n +1 79 ALA n +1 80 LEU n +1 81 SER n +1 82 ALA n +1 83 LEU n +1 84 SER n +1 85 ASP n +1 86 LEU n +1 87 HIS n +1 88 ALA n +1 89 HIS n +1 90 LYS n +1 91 LEU n +1 92 ARG n +1 93 VAL n +1 94 ASP n +1 95 PRO n +1 96 VAL n +1 97 ASN n +1 98 PHE n +1 99 LYS n +1 100 LEU n +1 101 LEU n +1 102 SER n +1 103 HIS n +1 104 CYS n +1 105 LEU n +1 106 LEU n +1 107 VAL n +1 108 THR n +1 109 LEU n +1 110 ALA n +1 111 ALA n +1 112 HIS n +1 113 LEU n +1 114 PRO n +1 115 ALA n +1 116 GLU n +1 117 PHE n +1 118 THR n +1 119 PRO n +1 120 ALA n +1 121 VAL n +1 122 HIS n +1 123 ALA n +1 124 SER n +1 125 LEU n +1 126 ASP n +1 127 LYS n +1 128 PHE n +1 129 LEU n +1 130 ALA n +1 131 SER n +1 132 VAL n +1 133 SER n +1 134 THR n +1 135 VAL n +1 136 LEU n +1 137 THR n +1 138 SER n +1 139 LYS n +1 140 TYR n +1 141 ARG n +2 1 VAL n +2 2 HIS n +2 3 LEU n +2 4 THR n +2 5 PRO n +2 6 GLU n +2 7 GLU n +2 8 LYS n +2 9 SER n +2 10 ALA n +2 11 VAL n +2 12 THR n +2 13 ALA n +2 14 LEU n +2 15 TRP n +2 16 GLY n +2 17 LYS n +2 18 VAL n +2 19 ASN n +2 20 VAL n +2 21 ASP n +2 22 GLU n +2 23 VAL n +2 24 GLY n +2 25 GLY n +2 26 GLU n +2 27 ALA n +2 28 LEU n +2 29 GLY n +2 30 ARG n +2 31 LEU n +2 32 LEU n +2 33 VAL n +2 34 VAL n +2 35 TYR n +2 36 PRO n +2 37 TRP n +2 38 THR n +2 39 GLN n +2 40 ARG n +2 41 PHE n +2 42 PHE n +2 43 GLU n +2 44 SER n +2 45 PHE n +2 46 GLY n +2 47 ASP n +2 48 LEU n +2 49 SER n +2 50 THR n +2 51 PRO n +2 52 ASP n +2 53 ALA n +2 54 VAL n +2 55 MET n +2 56 GLY n +2 57 ASN n +2 58 PRO n +2 59 LYS n +2 60 VAL n +2 61 LYS n +2 62 ALA n +2 63 HIS n +2 64 GLY n +2 65 LYS n +2 66 LYS n +2 67 VAL n +2 68 LEU n +2 69 GLY n +2 70 ALA n +2 71 PHE n +2 72 SER n +2 73 ASP n +2 74 GLY n +2 75 LEU n +2 76 ALA n +2 77 HIS n +2 78 LEU n +2 79 ASP n +2 80 ASN n +2 81 LEU n +2 82 LYS n +2 83 GLY n +2 84 THR n +2 85 PHE n +2 86 ALA n +2 87 THR n +2 88 LEU n +2 89 SER n +2 90 GLU n +2 91 LEU n +2 92 HIS n +2 93 CYS n +2 94 ASP n +2 95 LYS n +2 96 LEU n +2 97 HIS n +2 98 VAL n +2 99 ASP n +2 100 PRO n +2 101 GLU n +2 102 ASN n +2 103 PHE n +2 104 ARG n +2 105 LEU n +2 106 LEU n +2 107 GLY n +2 108 ASN n +2 109 VAL n +2 110 LEU n +2 111 VAL n +2 112 CYS n +2 113 VAL n +2 114 LEU n +2 115 ALA n +2 116 HIS n +2 117 HIS n +2 118 PHE n +2 119 GLY n +2 120 LYS n +2 121 GLU n +2 122 PHE n +2 123 THR n +2 124 PRO n +2 125 PRO n +2 126 VAL n +2 127 GLN n +2 128 ALA n +2 129 ALA n +2 130 TYR n +2 131 GLN n +2 132 LYS n +2 133 VAL n +2 134 VAL n +2 135 ALA n +2 136 GLY n +2 137 VAL n +2 138 ALA n +2 139 ASN n +2 140 ALA n +2 141 LEU n +2 142 ALA n +2 143 HIS n +2 144 LYS n +2 145 TYR n +2 146 HIS n +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.Cartn_x_esd +_atom_site.Cartn_y_esd +_atom_site.Cartn_z_esd +_atom_site.occupancy_esd +_atom_site.B_iso_or_equiv_esd +_atom_site.pdbx_formal_charge +_atom_site.auth_seq_id +_atom_site.auth_comp_id +_atom_site.auth_asym_id +_atom_site.auth_atom_id +_atom_site.pdbx_PDB_model_num +ATOM 21 O OG . SER A 1 3 ? 15.226 19.253 6.158 1.00 17.56 ? ? ? ? ? ? 3 SER A OG 1 +ATOM 22 N N . PRO A 1 4 ? 15.482 22.408 4.967 1.00 19.47 ? ? ? ? ? ? 4 PRO A N 1 +ATOM 23 C CA . PRO A 1 4 ? 16.666 22.979 4.309 1.00 17.26 ? ? ? ? ? ? 4 PRO A CA 1 +ATOM 24 C C . PRO A 1 4 ? 17.686 21.870 4.153 1.00 15.94 ? ? ? ? ? ? 4 PRO A C 1 +ATOM 25 O O . PRO A 1 4 ? 18.302 21.692 3.105 1.00 16.67 ? ? ? ? ? ? 4 PRO A O 1 +ATOM 26 C CB . PRO A 1 4 ? 17.127 24.101 5.240 1.00 17.21 ? ? ? ? ? ? 4 PRO A CB 1 +ATOM 27 C CG . PRO A 1 4 ? 15.822 24.569 5.841 1.00 17.33 ? ? ? ? ? ? 4 PRO A CG 1 +ATOM 28 C CD . PRO A 1 4 ? 15.090 23.241 6.116 1.00 19.62 ? ? ? ? ? ? 4 PRO A CD 1 +ATOM 29 N N . ALA A 1 5 ? 17.783 21.099 5.227 1.00 17.59 ? ? ? ? ? ? 5 ALA A N 1 +ATOM 30 C CA . ALA A 1 5 ? 18.704 19.941 5.288 1.00 16.08 ? ? ? ? ? ? 5 ALA A CA 1 +ATOM 31 C C . ALA A 1 5 ? 18.433 18.924 4.195 1.00 13.42 ? ? ? ? ? ? 5 ALA A C 1 +ATOM 32 O O . ALA A 1 5 ? 19.327 18.435 3.508 1.00 13.71 ? ? ? ? ? ? 5 ALA A O 1 +ATOM 33 C CB . ALA A 1 5 ? 18.545 19.336 6.677 1.00 23.14 ? ? ? ? ? ? 5 ALA A CB 1 +ATOM 34 N N . ASP A 1 6 ? 17.164 18.558 4.042 1.00 14.26 ? ? ? ? ? ? 6 ASP A N 1 +ATOM 35 C CA . ASP A 1 6 ? 16.762 17.621 2.990 1.00 13.33 ? ? ? ? ? ? 6 ASP A CA 1 +ATOM 36 C C . ASP A 1 6 ? 17.203 18.179 1.634 1.00 13.87 ? ? ? ? ? ? 6 ASP A C 1 +ATOM 37 O O . ASP A 1 6 ? 17.682 17.447 0.751 1.00 14.34 ? ? ? ? ? ? 6 ASP A O 1 +ATOM 38 C CB . ASP A 1 6 ? 15.221 17.443 2.959 1.00 15.02 ? ? ? ? ? ? 6 ASP A CB 1 +ATOM 39 C CG . ASP A 1 6 ? 14.659 16.636 4.095 1.00 14.54 ? ? ? ? ? ? 6 ASP A CG 1 +ATOM 40 O OD1 . ASP A 1 6 ? 15.304 15.686 4.574 1.00 21.33 ? ? ? ? ? ? 6 ASP A OD1 1 +ATOM 41 O OD2 . ASP A 1 6 ? 13.537 16.973 4.537 1.00 17.90 ? ? ? ? ? ? 6 ASP A OD2 1 +ATOM 42 N N . LYS A 1 7 ? 16.930 19.486 1.485 1.00 16.04 ? ? ? ? ? ? 7 LYS A N 1 +ATOM 43 C CA . LYS A 1 7 ? 17.230 20.147 0.181 1.00 13.90 ? ? ? ? ? ? 7 LYS A CA 1 +ATOM 44 C C . LYS A 1 7 ? 18.697 20.097 -0.148 1.00 12.41 ? ? ? ? ? ? 7 LYS A C 1 +ATOM 45 O O . LYS A 1 7 ? 19.142 19.769 -1.264 1.00 12.84 ? ? ? ? ? ? 7 LYS A O 1 +ATOM 46 C CB . LYS A 1 7 ? 16.658 21.533 0.111 1.00 15.72 ? ? ? ? ? ? 7 LYS A CB 1 +ATOM 47 C CG . LYS A 1 7 ? 15.126 21.608 0.162 1.00 14.98 ? ? ? ? ? ? 7 LYS A CG 1 +ATOM 48 C CD . LYS A 1 7 ? 14.715 23.062 0.385 1.00 28.79 ? ? ? ? ? ? 7 LYS A CD 1 +ATOM 49 C CE . LYS A 1 7 ? 13.239 23.292 0.519 1.00 42.39 ? ? ? ? ? ? 7 LYS A CE 1 +ATOM 50 N NZ . LYS A 1 7 ? 12.961 24.677 1.001 1.00 49.47 ? ? ? ? ? ? 7 LYS A NZ 1 +ATOM 51 N N . THR A 1 8 ? 19.510 20.370 0.861 1.00 14.33 ? ? ? ? ? ? 8 THR A N 1 +ATOM 52 C CA . THR A 1 8 ? 20.975 20.302 0.679 1.00 13.59 ? ? ? ? ? ? 8 THR A CA 1 +ATOM 53 C C . THR A 1 8 ? 21.411 18.899 0.305 1.00 12.01 ? ? ? ? ? ? 8 THR A C 1 +ATOM 54 O O . THR A 1 8 ? 22.262 18.732 -0.582 1.00 14.79 ? ? ? ? ? ? 8 THR A O 1 +ATOM 55 C CB . THR A 1 8 ? 21.665 20.739 2.043 1.00 21.53 ? ? ? ? ? ? 8 THR A CB 1 +ATOM 56 O OG1 . THR A 1 8 ? 21.263 22.125 2.225 1.00 25.38 ? ? ? ? ? ? 8 THR A OG1 1 +ATOM 57 C CG2 . THR A 1 8 ? 23.170 20.513 2.049 1.00 22.45 ? ? ? ? ? ? 8 THR A CG2 1 +ATOM 58 N N . ASN A 1 9 ? 20.824 17.931 1.014 1.00 13.02 ? ? ? ? ? ? 9 ASN A N 1 +ATOM 59 C CA . ASN A 1 9 ? 21.145 16.503 0.809 1.00 13.10 ? ? ? ? ? ? 9 ASN A CA 1 +ATOM 60 C C . ASN A 1 9 ? 20.831 16.034 -0.603 1.00 13.48 ? ? ? ? ? ? 9 ASN A C 1 +ATOM 61 O O . ASN A 1 9 ? 21.601 15.311 -1.231 1.00 12.75 ? ? ? ? ? ? 9 ASN A O 1 +ATOM 62 C CB . ASN A 1 9 ? 20.445 15.614 1.839 1.00 11.61 ? ? ? ? ? ? 9 ASN A CB 1 +ATOM 63 C CG . ASN A 1 9 ? 20.991 15.746 3.235 1.00 16.38 ? ? ? ? ? ? 9 ASN A CG 1 +ATOM 64 O OD1 . ASN A 1 9 ? 20.348 15.285 4.183 1.00 23.15 ? ? ? ? ? ? 9 ASN A OD1 1 +ATOM 65 N ND2 . ASN A 1 9 ? 22.151 16.376 3.368 1.00 17.68 ? ? ? ? ? ? 9 ASN A ND2 1 +ATOM 66 N N . VAL A 1 10 ? 19.634 16.450 -1.037 1.00 14.98 ? ? ? ? ? ? 10 VAL A N 1 +ATOM 67 C CA . VAL A 1 10 ? 19.176 16.058 -2.385 1.00 15.24 ? ? ? ? ? ? 10 VAL A CA 1 +ATOM 68 C C . VAL A 1 10 ? 19.993 16.689 -3.491 1.00 13.72 ? ? ? ? ? ? 10 VAL A C 1 +ATOM 69 O O . VAL A 1 10 ? 20.285 16.008 -4.489 1.00 15.74 ? ? ? ? ? ? 10 VAL A O 1 +ATOM 70 C CB . VAL A 1 10 ? 17.650 16.337 -2.517 1.00 18.76 ? ? ? ? ? ? 10 VAL A CB 1 +ATOM 71 C CG1 . VAL A 1 10 ? 17.214 16.215 -3.964 1.00 15.54 ? ? ? ? ? ? 10 VAL A CG1 1 +ATOM 72 C CG2 . VAL A 1 10 ? 16.859 15.468 -1.561 1.00 16.71 ? ? ? ? ? ? 10 VAL A CG2 1 +ATOM 73 N N . LYS A 1 11 ? 20.303 17.972 -3.340 1.00 17.06 ? ? ? ? ? ? 11 LYS A N 1 +ATOM 74 C CA . LYS A 1 11 ? 21.081 18.699 -4.381 1.00 17.51 ? ? ? ? ? ? 11 LYS A CA 1 +ATOM 75 C C . LYS A 1 11 ? 22.474 18.095 -4.474 1.00 18.95 ? ? ? ? ? ? 11 LYS A C 1 +ATOM 76 O O . LYS A 1 11 ? 23.069 17.902 -5.536 1.00 22.43 ? ? ? ? ? ? 11 LYS A O 1 +ATOM 77 C CB . LYS A 1 11 ? 21.175 20.180 -4.069 1.00 17.03 ? ? ? ? ? ? 11 LYS A CB 1 +ATOM 78 C CG . LYS A 1 11 ? 19.857 20.935 -3.999 1.00 24.87 ? ? ? ? ? ? 11 LYS A CG 1 +ATOM 79 C CD . LYS A 1 11 ? 19.917 22.329 -4.577 1.00 35.18 ? ? ? ? ? ? 11 LYS A CD 1 +ATOM 80 C CE . LYS A 1 11 ? 18.558 22.850 -5.012 1.00 40.16 ? ? ? ? ? ? 11 LYS A CE 1 +ATOM 81 N NZ . LYS A 1 11 ? 18.568 23.305 -6.429 1.00 31.94 ? ? ? ? ? ? 11 LYS A NZ 1 +ATOM 82 N N . ALA A 1 12 ? 22.985 17.772 -3.297 1.00 19.85 ? ? ? ? ? ? 12 ALA A N 1 +ATOM 83 C CA . ALA A 1 12 ? 24.316 17.167 -3.176 1.00 21.10 ? ? ? ? ? ? 12 ALA A CA 1 +ATOM 84 C C . ALA A 1 12 ? 24.356 15.801 -3.825 1.00 22.78 ? ? ? ? ? ? 12 ALA A C 1 +ATOM 85 O O . ALA A 1 12 ? 25.207 15.591 -4.725 1.00 26.25 ? ? ? ? ? ? 12 ALA A O 1 +ATOM 86 C CB . ALA A 1 12 ? 24.708 17.184 -1.712 1.00 22.42 ? ? ? ? ? ? 12 ALA A CB 1 +ATOM 87 N N . ALA A 1 13 ? 23.488 14.886 -3.434 1.00 21.92 ? ? ? ? ? ? 13 ALA A N 1 +ATOM 88 C CA . ALA A 1 13 ? 23.458 13.522 -4.014 1.00 20.25 ? ? ? ? ? ? 13 ALA A CA 1 +ATOM 89 C C . ALA A 1 13 ? 23.134 13.553 -5.498 1.00 21.10 ? ? ? ? ? ? 13 ALA A C 1 +ATOM 90 O O . ALA A 1 13 ? 23.820 12.872 -6.279 1.00 18.37 ? ? ? ? ? ? 13 ALA A O 1 +ATOM 91 C CB . ALA A 1 13 ? 22.520 12.639 -3.219 1.00 18.14 ? ? ? ? ? ? 13 ALA A CB 1 +ATOM 92 N N . TRP A 1 14 ? 22.124 14.335 -5.878 1.00 21.56 ? ? ? ? ? ? 14 TRP A N 1 +ATOM 93 C CA . TRP A 1 14 ? 21.749 14.460 -7.296 1.00 22.41 ? ? ? ? ? ? 14 TRP A CA 1 +ATOM 94 C C . TRP A 1 14 ? 22.901 15.111 -8.057 1.00 23.47 ? ? ? ? ? ? 14 TRP A C 1 +ATOM 95 O O . TRP A 1 14 ? 23.203 14.764 -9.216 1.00 23.11 ? ? ? ? ? ? 14 TRP A O 1 +ATOM 96 C CB . TRP A 1 14 ? 20.386 15.157 -7.504 1.00 26.63 ? ? ? ? ? ? 14 TRP A CB 1 +ATOM 97 C CG . TRP A 1 14 ? 19.840 14.816 -8.862 1.00 24.21 ? ? ? ? ? ? 14 TRP A CG 1 +ATOM 98 C CD1 . TRP A 1 14 ? 19.918 15.559 -9.999 1.00 27.73 ? ? ? ? ? ? 14 TRP A CD1 1 +ATOM 99 C CD2 . TRP A 1 14 ? 19.186 13.591 -9.229 1.00 25.26 ? ? ? ? ? ? 14 TRP A CD2 1 +ATOM 100 N NE1 . TRP A 1 14 ? 19.344 14.881 -11.055 1.00 21.50 ? ? ? ? ? ? 14 TRP A NE1 1 +ATOM 101 C CE2 . TRP A 1 14 ? 18.891 13.673 -10.606 1.00 25.61 ? ? ? ? ? ? 14 TRP A CE2 1 +ATOM 102 C CE3 . TRP A 1 14 ? 18.807 12.453 -8.522 1.00 32.79 ? ? ? ? ? ? 14 TRP A CE3 1 +ATOM 103 C CZ2 . TRP A 1 14 ? 18.256 12.645 -11.291 1.00 26.49 ? ? ? ? ? ? 14 TRP A CZ2 1 +ATOM 104 C CZ3 . TRP A 1 14 ? 18.170 11.422 -9.195 1.00 26.41 ? ? ? ? ? ? 14 TRP A CZ3 1 +ATOM 105 C CH2 . TRP A 1 14 ? 17.907 11.517 -10.560 1.00 32.64 ? ? ? ? ? ? 14 TRP A CH2 1 +ATOM 106 N N . GLY A 1 15 ? 23.594 16.028 -7.384 1.00 23.39 ? ? ? ? ? ? 15 GLY A N 1 +ATOM 107 C CA . GLY A 1 15 ? 24.754 16.705 -7.981 1.00 22.51 ? ? ? ? ? ? 15 GLY A CA 1 +ATOM 108 C C . GLY A 1 15 ? 25.751 15.675 -8.485 1.00 23.84 ? ? ? ? ? ? 15 GLY A C 1 +ATOM 109 O O . GLY A 1 15 ? 26.313 15.770 -9.594 1.00 27.89 ? ? ? ? ? ? 15 GLY A O 1 +ATOM 110 N N . LYS A 1 16 ? 25.972 14.663 -7.672 1.00 24.81 ? ? ? ? ? ? 16 LYS A N 1 +ATOM 111 C CA . LYS A 1 16 ? 26.915 13.570 -7.944 1.00 24.74 ? ? ? ? ? ? 16 LYS A CA 1 +ATOM 112 C C . LYS A 1 16 ? 26.441 12.651 -9.044 1.00 26.23 ? ? ? ? ? ? 16 LYS A C 1 +ATOM 113 O O . LYS A 1 16 ? 27.260 12.057 -9.777 1.00 29.21 ? ? ? ? ? ? 16 LYS A O 1 +ATOM 114 C CB . LYS A 1 16 ? 27.252 12.777 -6.687 1.00 27.54 ? ? ? ? ? ? 16 LYS A CB 1 +ATOM 115 C CG . LYS A 1 16 ? 28.012 13.603 -5.633 1.00 40.82 ? ? ? ? ? ? 16 LYS A CG 1 +ATOM 116 C CD . LYS A 1 16 ? 29.429 13.895 -6.099 1.00 48.03 ? ? ? ? ? ? 16 LYS A CD 1 +ATOM 117 C CE . LYS A 1 16 ? 30.308 12.662 -6.054 1.00 62.93 ? ? ? ? ? ? 16 LYS A CE 1 +ATOM 118 N NZ . LYS A 1 16 ? 30.093 11.795 -7.242 1.00 69.86 ? ? ? ? ? ? 16 LYS A NZ 1 +ATOM 119 N N . VAL A 1 17 ? 25.135 12.525 -9.176 1.00 28.19 ? ? ? ? ? ? 17 VAL A N 1 +ATOM 120 C CA . VAL A 1 17 ? 24.561 11.684 -10.254 1.00 29.11 ? ? ? ? ? ? 17 VAL A CA 1 +ATOM 121 C C . VAL A 1 17 ? 25.065 12.263 -11.582 1.00 31.13 ? ? ? ? ? ? 17 VAL A C 1 +ATOM 122 O O . VAL A 1 17 ? 25.529 11.535 -12.470 1.00 31.39 ? ? ? ? ? ? 17 VAL A O 1 +ATOM 123 C CB . VAL A 1 17 ? 23.038 11.647 -10.129 1.00 22.72 ? ? ? ? ? ? 17 VAL A CB 1 +ATOM 124 C CG1 . VAL A 1 17 ? 22.396 11.119 -11.399 1.00 27.16 ? ? ? ? ? ? 17 VAL A CG1 1 +ATOM 125 C CG2 . VAL A 1 17 ? 22.608 10.873 -8.893 1.00 24.30 ? ? ? ? ? ? 17 VAL A CG2 1 +ATOM 126 N N . GLY A 1 18 ? 24.987 13.582 -11.652 1.00 32.18 ? ? ? ? ? ? 18 GLY A N 1 +ATOM 127 C CA . GLY A 1 18 ? 25.444 14.353 -12.807 1.00 30.76 ? ? ? ? ? ? 18 GLY A CA 1 +ATOM 128 C C . GLY A 1 18 ? 24.909 13.765 -14.114 1.00 32.12 ? ? ? ? ? ? 18 GLY A C 1 +ATOM 129 O O . GLY A 1 18 ? 23.705 13.568 -14.332 1.00 32.34 ? ? ? ? ? ? 18 GLY A O 1 +ATOM 130 N N . ALA A 1 19 ? 25.852 13.485 -14.979 1.00 31.36 ? ? ? ? ? ? 19 ALA A N 1 +ATOM 131 C CA . ALA A 1 19 ? 25.729 12.962 -16.318 1.00 32.42 ? ? ? ? ? ? 19 ALA A CA 1 +ATOM 132 C C . ALA A 1 19 ? 25.287 11.510 -16.414 1.00 31.17 ? ? ? ? ? ? 19 ALA A C 1 +ATOM 133 O O . ALA A 1 19 ? 25.148 10.969 -17.531 1.00 30.73 ? ? ? ? ? ? 19 ALA A O 1 +ATOM 134 C CB . ALA A 1 19 ? 27.127 13.059 -16.988 1.00 41.83 ? ? ? ? ? ? 19 ALA A CB 1 +ATOM 135 N N . HIS A 1 20 ? 25.132 10.904 -15.253 1.00 30.34 ? ? ? ? ? ? 20 HIS A N 1 +ATOM 136 C CA . HIS A 1 20 ? 24.759 9.486 -15.198 1.00 28.13 ? ? ? ? ? ? 20 HIS A CA 1 +ATOM 137 C C . HIS A 1 20 ? 23.274 9.318 -14.973 1.00 27.48 ? ? ? ? ? ? 20 HIS A C 1 +ATOM 138 O O . HIS A 1 20 ? 22.793 8.182 -15.063 1.00 25.37 ? ? ? ? ? ? 20 HIS A O 1 +ATOM 139 C CB . HIS A 1 20 ? 25.557 8.704 -14.133 1.00 31.72 ? ? ? ? ? ? 20 HIS A CB 1 +ATOM 140 C CG . HIS A 1 20 ? 27.010 8.651 -14.521 1.00 45.96 ? ? ? ? ? ? 20 HIS A CG 1 +ATOM 141 N ND1 . HIS A 1 20 ? 27.607 7.578 -15.126 1.00 52.92 ? ? ? ? ? ? 20 HIS A ND1 1 +ATOM 142 C CD2 . HIS A 1 20 ? 27.966 9.602 -14.397 1.00 52.83 ? ? ? ? ? ? 20 HIS A CD2 1 +ATOM 143 C CE1 . HIS A 1 20 ? 28.881 7.862 -15.349 1.00 58.98 ? ? ? ? ? ? 20 HIS A CE1 1 +ATOM 144 N NE2 . HIS A 1 20 ? 29.121 9.084 -14.925 1.00 59.22 ? ? ? ? ? ? 20 HIS A NE2 1 +ATOM 145 N N . ALA A 1 21 ? 22.602 10.417 -14.696 1.00 26.29 ? ? ? ? ? ? 21 ALA A N 1 +ATOM 146 C CA . ALA A 1 21 ? 21.151 10.400 -14.438 1.00 25.26 ? ? ? ? ? ? 21 ALA A CA 1 +ATOM 147 C C . ALA A 1 21 ? 20.404 9.501 -15.407 1.00 24.31 ? ? ? ? ? ? 21 ALA A C 1 +ATOM 148 O O . ALA A 1 21 ? 19.592 8.645 -14.998 1.00 25.42 ? ? ? ? ? ? 21 ALA A O 1 +ATOM 149 C CB . ALA A 1 21 ? 20.599 11.824 -14.441 1.00 32.64 ? ? ? ? ? ? 21 ALA A CB 1 +ATOM 150 N N . GLY A 1 22 ? 20.637 9.687 -16.689 1.00 23.13 ? ? ? ? ? ? 22 GLY A N 1 +ATOM 151 C CA . GLY A 1 22 ? 19.975 8.915 -17.737 1.00 22.72 ? ? ? ? ? ? 22 GLY A CA 1 +ATOM 152 C C . GLY A 1 22 ? 20.122 7.416 -17.531 1.00 24.04 ? ? ? ? ? ? 22 GLY A C 1 +ATOM 153 O O . GLY A 1 22 ? 19.119 6.673 -17.514 1.00 25.07 ? ? ? ? ? ? 22 GLY A O 1 +ATOM 154 N N . GLU A 1 23 ? 21.363 6.991 -17.404 1.00 23.41 ? ? ? ? ? ? 23 GLU A N 1 +ATOM 155 C CA . GLU A 1 23 ? 21.708 5.569 -17.205 1.00 22.43 ? ? ? ? ? ? 23 GLU A CA 1 +ATOM 156 C C . GLU A 1 23 ? 21.099 5.042 -15.925 1.00 18.73 ? ? ? ? ? ? 23 GLU A C 1 +ATOM 157 O O . GLU A 1 23 ? 20.581 3.908 -15.844 1.00 21.52 ? ? ? ? ? ? 23 GLU A O 1 +ATOM 158 C CB . GLU A 1 23 ? 23.204 5.371 -17.269 1.00 26.47 ? ? ? ? ? ? 23 GLU A CB 1 +ATOM 159 C CG . GLU A 1 23 ? 23.972 4.606 -16.206 1.00 49.86 ? ? ? ? ? ? 23 GLU A CG 1 +ATOM 160 C CD . GLU A 1 23 ? 25.476 4.738 -16.269 1.00 60.62 ? ? ? ? ? ? 23 GLU A CD 1 +ATOM 161 O OE1 . GLU A 1 23 ? 26.071 5.601 -16.904 1.00 62.12 ? ? ? ? ? ? 23 GLU A OE1 1 +ATOM 162 O OE2 . GLU A 1 23 ? 26.052 3.852 -15.598 1.00 59.26 ? ? ? ? ? ? 23 GLU A OE2 1 +ATOM 163 N N . TYR A 1 24 ? 21.096 5.864 -14.898 1.00 16.71 ? ? ? ? ? ? 24 TYR A N 1 +ATOM 164 C CA . TYR A 1 24 ? 20.538 5.451 -13.603 1.00 17.25 ? ? ? ? ? ? 24 TYR A CA 1 +ATOM 165 C C . TYR A 1 24 ? 19.017 5.354 -13.731 1.00 18.48 ? ? ? ? ? ? 24 TYR A C 1 +ATOM 166 O O . TYR A 1 24 ? 18.408 4.476 -13.112 1.00 18.70 ? ? ? ? ? ? 24 TYR A O 1 +ATOM 167 C CB . TYR A 1 24 ? 21.011 6.374 -12.494 1.00 20.69 ? ? ? ? ? ? 24 TYR A CB 1 +ATOM 168 C CG . TYR A 1 24 ? 22.488 6.440 -12.180 1.00 16.69 ? ? ? ? ? ? 24 TYR A CG 1 +ATOM 169 C CD1 . TYR A 1 24 ? 23.436 5.631 -12.789 1.00 22.76 ? ? ? ? ? ? 24 TYR A CD1 1 +ATOM 170 C CD2 . TYR A 1 24 ? 22.956 7.356 -11.220 1.00 16.72 ? ? ? ? ? ? 24 TYR A CD2 1 +ATOM 171 C CE1 . TYR A 1 24 ? 24.787 5.728 -12.476 1.00 27.59 ? ? ? ? ? ? 24 TYR A CE1 1 +ATOM 172 C CE2 . TYR A 1 24 ? 24.298 7.466 -10.889 1.00 18.04 ? ? ? ? ? ? 24 TYR A CE2 1 +ATOM 173 C CZ . TYR A 1 24 ? 25.218 6.647 -11.525 1.00 26.84 ? ? ? ? ? ? 24 TYR A CZ 1 +ATOM 174 O OH . TYR A 1 24 ? 26.565 6.717 -11.244 1.00 28.50 ? ? ? ? ? ? 24 TYR A OH 1 +ATOM 175 N N . GLY A 1 25 ? 18.416 6.216 -14.520 1.00 14.83 ? ? ? ? ? ? 25 GLY A N 1 +ATOM 176 C CA . GLY A 1 25 ? 16.954 6.223 -14.726 1.00 15.27 ? ? ? ? ? ? 25 GLY A CA 1 +ATOM 177 C C . GLY A 1 25 ? 16.546 4.919 -15.385 1.00 14.93 ? ? ? ? ? ? 25 GLY A C 1 +ATOM 178 O O . GLY A 1 25 ? 15.588 4.246 -14.965 1.00 16.82 ? ? ? ? ? ? 25 GLY A O 1 +ATOM 179 N N . ALA A 1 26 ? 17.310 4.551 -16.396 1.00 17.01 ? ? ? ? ? ? 26 ALA A N 1 +ATOM 180 C CA . ALA A 1 26 ? 17.079 3.297 -17.136 1.00 18.58 ? ? ? ? ? ? 26 ALA A CA 1 +ATOM 181 C C . ALA A 1 26 ? 17.256 2.077 -16.236 1.00 19.41 ? ? ? ? ? ? 26 ALA A C 1 +ATOM 182 O O . ALA A 1 26 ? 16.454 1.106 -16.261 1.00 19.39 ? ? ? ? ? ? 26 ALA A O 1 +ATOM 183 C CB . ALA A 1 26 ? 17.962 3.245 -18.371 1.00 17.30 ? ? ? ? ? ? 26 ALA A CB 1 +ATOM 184 N N . GLU A 1 27 ? 18.286 2.104 -15.411 1.00 18.29 ? ? ? ? ? ? 27 GLU A N 1 +ATOM 185 C CA . GLU A 1 27 ? 18.558 0.998 -14.490 1.00 16.28 ? ? ? ? ? ? 27 GLU A CA 1 +ATOM 186 C C . GLU A 1 27 ? 17.431 0.848 -13.479 1.00 14.94 ? ? ? ? ? ? 27 GLU A C 1 +ATOM 187 O O . GLU A 1 27 ? 17.022 -0.272 -13.146 1.00 14.07 ? ? ? ? ? ? 27 GLU A O 1 +ATOM 188 C CB . GLU A 1 27 ? 19.857 1.177 -13.713 1.00 17.21 ? ? ? ? ? ? 27 GLU A CB 1 +ATOM 189 C CG . GLU A 1 27 ? 20.200 0.062 -12.720 1.00 22.24 ? ? ? ? ? ? 27 GLU A CG 1 +ATOM 190 C CD . GLU A 1 27 ? 21.496 0.240 -11.964 1.00 20.19 ? ? ? ? ? ? 27 GLU A CD 1 +ATOM 191 O OE1 . GLU A 1 27 ? 22.383 0.725 -12.697 1.00 20.46 ? ? ? ? ? ? 27 GLU A OE1 1 +ATOM 192 O OE2 . GLU A 1 27 ? 21.660 -0.056 -10.794 1.00 22.70 ? ? ? ? ? ? 27 GLU A OE2 1 +ATOM 193 N N . ALA A 1 28 ? 16.943 1.974 -12.995 1.00 13.48 ? ? ? ? ? ? 28 ALA A N 1 +ATOM 194 C CA . ALA A 1 28 ? 15.831 1.957 -12.033 1.00 14.60 ? ? ? ? ? ? 28 ALA A CA 1 +ATOM 195 C C . ALA A 1 28 ? 14.607 1.293 -12.670 1.00 15.87 ? ? ? ? ? ? 28 ALA A C 1 +ATOM 196 O O . ALA A 1 28 ? 13.911 0.512 -11.975 1.00 15.50 ? ? ? ? ? ? 28 ALA A O 1 +ATOM 197 C CB . ALA A 1 28 ? 15.502 3.332 -11.515 1.00 9.55 ? ? ? ? ? ? 28 ALA A CB 1 +ATOM 198 N N . LEU A 1 29 ? 14.369 1.577 -13.937 1.00 17.11 ? ? ? ? ? ? 29 LEU A N 1 +ATOM 199 C CA . LEU A 1 29 ? 13.197 0.984 -14.645 1.00 17.32 ? ? ? ? ? ? 29 LEU A CA 1 +ATOM 200 C C . LEU A 1 29 ? 13.380 -0.530 -14.730 1.00 16.62 ? ? ? ? ? ? 29 LEU A C 1 +ATOM 201 O O . LEU A 1 29 ? 12.474 -1.285 -14.347 1.00 17.16 ? ? ? ? ? ? 29 LEU A O 1 +ATOM 202 C CB . LEU A 1 29 ? 13.006 1.663 -15.991 1.00 14.87 ? ? ? ? ? ? 29 LEU A CB 1 +ATOM 203 C CG . LEU A 1 29 ? 12.508 3.101 -16.021 1.00 15.40 ? ? ? ? ? ? 29 LEU A CG 1 +ATOM 204 C CD1 . LEU A 1 29 ? 12.623 3.632 -17.445 1.00 18.72 ? ? ? ? ? ? 29 LEU A CD1 1 +ATOM 205 C CD2 . LEU A 1 29 ? 11.076 3.156 -15.533 1.00 15.35 ? ? ? ? ? ? 29 LEU A CD2 1 +ATOM 206 N N . GLU A 1 30 ? 14.538 -0.955 -15.207 1.00 16.68 ? ? ? ? ? ? 30 GLU A N 1 +ATOM 207 C CA . GLU A 1 30 ? 14.819 -2.407 -15.298 1.00 16.66 ? ? ? ? ? ? 30 GLU A CA 1 +ATOM 208 C C . GLU A 1 30 ? 14.671 -3.106 -13.966 1.00 16.81 ? ? ? ? ? ? 30 GLU A C 1 +ATOM 209 O O . GLU A 1 30 ? 14.074 -4.191 -13.869 1.00 17.30 ? ? ? ? ? ? 30 GLU A O 1 +ATOM 210 C CB . GLU A 1 30 ? 16.199 -2.682 -15.821 1.00 18.49 ? ? ? ? ? ? 30 GLU A CB 1 +ATOM 211 C CG . GLU A 1 30 ? 16.473 -3.999 -16.560 1.00 45.76 ? ? ? ? ? ? 30 GLU A CG 1 +ATOM 212 C CD . GLU A 1 30 ? 17.767 -3.871 -17.347 1.00 54.97 ? ? ? ? ? ? 30 GLU A CD 1 +ATOM 213 O OE1 . GLU A 1 30 ? 17.820 -3.249 -18.395 1.00 66.05 ? ? ? ? ? ? 30 GLU A OE1 1 +ATOM 214 O OE2 . GLU A 1 30 ? 18.702 -4.407 -16.734 1.00 54.03 ? ? ? ? ? ? 30 GLU A OE2 1 +ATOM 215 N N . ARG A 1 31 ? 15.209 -2.514 -12.895 1.00 16.87 ? ? ? ? ? ? 31 ARG A N 1 +ATOM 216 C CA . ARG A 1 31 ? 15.065 -3.131 -11.564 1.00 13.65 ? ? ? ? ? ? 31 ARG A CA 1 +ATOM 217 C C . ARG A 1 31 ? 13.580 -3.250 -11.234 1.00 15.77 ? ? ? ? ? ? 31 ARG A C 1 +ATOM 218 O O . ARG A 1 31 ? 13.106 -4.226 -10.629 1.00 15.42 ? ? ? ? ? ? 31 ARG A O 1 +ATOM 219 C CB . ARG A 1 31 ? 15.808 -2.328 -10.487 1.00 11.28 ? ? ? ? ? ? 31 ARG A CB 1 +ATOM 220 C CG . ARG A 1 31 ? 17.340 -2.395 -10.667 1.00 12.39 ? ? ? ? ? ? 31 ARG A CG 1 +ATOM 221 C CD . ARG A 1 31 ? 18.019 -1.574 -9.618 1.00 19.55 ? ? ? ? ? ? 31 ARG A CD 1 +ATOM 222 N NE . ARG A 1 31 ? 19.477 -1.649 -9.716 1.00 22.26 ? ? ? ? ? ? 31 ARG A NE 1 +ATOM 223 C CZ . ARG A 1 31 ? 20.242 -2.599 -9.191 1.00 16.92 ? ? ? ? ? ? 31 ARG A CZ 1 +ATOM 224 N NH1 . ARG A 1 31 ? 19.728 -3.536 -8.391 1.00 20.87 ? ? ? ? ? ? 31 ARG A NH1 1 +ATOM 225 N NH2 . ARG A 1 31 ? 21.549 -2.616 -9.473 1.00 16.00 ? ? ? ? ? ? 31 ARG A NH2 1 +ATOM 226 N N . MET A 1 32 ? 12.813 -2.225 -11.590 1.00 14.84 ? ? ? ? ? ? 32 MET A N 1 +ATOM 227 C CA . MET A 1 32 ? 11.367 -2.213 -11.299 1.00 16.19 ? ? ? ? ? ? 32 MET A CA 1 +ATOM 228 C C . MET A 1 32 ? 10.598 -3.298 -12.056 1.00 16.79 ? ? ? ? ? ? 32 MET A C 1 +ATOM 229 O O . MET A 1 32 ? 9.703 -3.986 -11.510 1.00 18.01 ? ? ? ? ? ? 32 MET A O 1 +ATOM 230 C CB . MET A 1 32 ? 10.794 -0.812 -11.538 1.00 13.10 ? ? ? ? ? ? 32 MET A CB 1 +ATOM 231 C CG . MET A 1 32 ? 9.331 -0.839 -11.126 1.00 16.54 ? ? ? ? ? ? 32 MET A CG 1 +ATOM 232 S SD . MET A 1 32 ? 8.582 0.705 -11.695 1.00 20.97 ? ? ? ? ? ? 32 MET A SD 1 +ATOM 233 C CE . MET A 1 32 ? 8.605 0.510 -13.472 1.00 16.13 ? ? ? ? ? ? 32 MET A CE 1 +ATOM 234 N N . PHE A 1 33 ? 10.932 -3.464 -13.325 1.00 15.87 ? ? ? ? ? ? 33 PHE A N 1 +ATOM 235 C CA . PHE A 1 33 ? 10.306 -4.458 -14.185 1.00 16.04 ? ? ? ? ? ? 33 PHE A CA 1 +ATOM 236 C C . PHE A 1 33 ? 10.595 -5.861 -13.677 1.00 17.84 ? ? ? ? ? ? 33 PHE A C 1 +ATOM 237 O O . PHE A 1 33 ? 9.644 -6.673 -13.741 1.00 16.73 ? ? ? ? ? ? 33 PHE A O 1 +ATOM 238 C CB . PHE A 1 33 ? 10.618 -4.268 -15.660 1.00 11.15 ? ? ? ? ? ? 33 PHE A CB 1 +ATOM 239 C CG . PHE A 1 33 ? 10.060 -2.993 -16.221 1.00 14.44 ? ? ? ? ? ? 33 PHE A CG 1 +ATOM 240 C CD1 . PHE A 1 33 ? 8.800 -2.541 -15.824 1.00 14.73 ? ? ? ? ? ? 33 PHE A CD1 1 +ATOM 241 C CD2 . PHE A 1 33 ? 10.812 -2.254 -17.131 1.00 14.08 ? ? ? ? ? ? 33 PHE A CD2 1 +ATOM 242 C CE1 . PHE A 1 33 ? 8.271 -1.372 -16.327 1.00 16.86 ? ? ? ? ? ? 33 PHE A CE1 1 +ATOM 243 C CE2 . PHE A 1 33 ? 10.287 -1.055 -17.655 1.00 15.00 ? ? ? ? ? ? 33 PHE A CE2 1 +ATOM 244 C CZ . PHE A 1 33 ? 9.020 -0.625 -17.247 1.00 12.76 ? ? ? ? ? ? 33 PHE A CZ 1 +ATOM 245 N N . LEU A 1 34 ? 11.805 -6.081 -13.193 1.00 16.09 ? ? ? ? ? ? 34 LEU A N 1 +ATOM 246 C CA . LEU A 1 34 ? 12.234 -7.383 -12.675 1.00 15.00 ? ? ? ? ? ? 34 LEU A CA 1 +ATOM 247 C C . LEU A 1 34 ? 11.685 -7.696 -11.296 1.00 15.11 ? ? ? ? ? ? 34 LEU A C 1 +ATOM 248 O O . LEU A 1 34 ? 11.257 -8.840 -11.035 1.00 16.55 ? ? ? ? ? ? 34 LEU A O 1 +ATOM 249 C CB . LEU A 1 34 ? 13.748 -7.559 -12.720 1.00 15.84 ? ? ? ? ? ? 34 LEU A CB 1 +ATOM 250 C CG . LEU A 1 34 ? 14.491 -7.623 -14.030 1.00 20.19 ? ? ? ? ? ? 34 LEU A CG 1 +ATOM 251 C CD1 . LEU A 1 34 ? 15.953 -8.003 -13.783 1.00 24.69 ? ? ? ? ? ? 34 LEU A CD1 1 +ATOM 252 C CD2 . LEU A 1 34 ? 13.859 -8.653 -14.964 1.00 18.30 ? ? ? ? ? ? 34 LEU A CD2 1 +ATOM 253 N N . SER A 1 35 ? 11.717 -6.733 -10.397 1.00 13.14 ? ? ? ? ? ? 35 SER A N 1 +ATOM 254 C CA . SER A 1 35 ? 11.223 -6.961 -9.048 1.00 14.76 ? ? ? ? ? ? 35 SER A CA 1 +ATOM 255 C C . SER A 1 35 ? 9.718 -6.863 -8.895 1.00 14.95 ? ? ? ? ? ? 35 SER A C 1 +ATOM 256 O O . SER A 1 35 ? 9.175 -7.552 -7.997 1.00 16.00 ? ? ? ? ? ? 35 SER A O 1 +ATOM 257 C CB . SER A 1 35 ? 11.921 -6.013 -8.055 1.00 18.20 ? ? ? ? ? ? 35 SER A CB 1 +ATOM 258 O OG . SER A 1 35 ? 13.325 -6.227 -8.168 1.00 27.97 ? ? ? ? ? ? 35 SER A OG 1 +ATOM 259 N N . PHE A 1 36 ? 9.070 -6.024 -9.677 1.00 13.67 ? ? ? ? ? ? 36 PHE A N 1 +ATOM 260 C CA . PHE A 1 36 ? 7.616 -5.772 -9.572 1.00 12.13 ? ? ? ? ? ? 36 PHE A CA 1 +ATOM 261 C C . PHE A 1 36 ? 7.021 -5.864 -10.971 1.00 13.68 ? ? ? ? ? ? 36 PHE A C 1 +ATOM 262 O O . PHE A 1 36 ? 6.747 -4.853 -11.628 1.00 14.45 ? ? ? ? ? ? 36 PHE A O 1 +ATOM 263 C CB . PHE A 1 36 ? 7.403 -4.396 -8.926 1.00 10.61 ? ? ? ? ? ? 36 PHE A CB 1 +ATOM 264 C CG . PHE A 1 36 ? 8.193 -4.126 -7.672 1.00 14.10 ? ? ? ? ? ? 36 PHE A CG 1 +ATOM 265 C CD1 . PHE A 1 36 ? 7.833 -4.691 -6.457 1.00 16.43 ? ? ? ? ? ? 36 PHE A CD1 1 +ATOM 266 C CD2 . PHE A 1 36 ? 9.315 -3.295 -7.709 1.00 16.49 ? ? ? ? ? ? 36 PHE A CD2 1 +ATOM 267 C CE1 . PHE A 1 36 ? 8.571 -4.463 -5.278 1.00 16.27 ? ? ? ? ? ? 36 PHE A CE1 1 +ATOM 268 C CE2 . PHE A 1 36 ? 10.061 -3.047 -6.564 1.00 14.86 ? ? ? ? ? ? 36 PHE A CE2 1 +ATOM 269 C CZ . PHE A 1 36 ? 9.703 -3.628 -5.348 1.00 17.25 ? ? ? ? ? ? 36 PHE A CZ 1 +ATOM 270 N N . PRO A 1 37 ? 6.843 -7.098 -11.415 1.00 15.12 ? ? ? ? ? ? 37 PRO A N 1 +ATOM 271 C CA . PRO A 1 37 ? 6.369 -7.401 -12.768 1.00 16.24 ? ? ? ? ? ? 37 PRO A CA 1 +ATOM 272 C C . PRO A 1 37 ? 5.046 -6.793 -13.151 1.00 15.69 ? ? ? ? ? ? 37 PRO A C 1 +ATOM 273 O O . PRO A 1 37 ? 4.804 -6.645 -14.365 1.00 20.22 ? ? ? ? ? ? 37 PRO A O 1 +ATOM 274 C CB . PRO A 1 37 ? 6.333 -8.922 -12.860 1.00 16.43 ? ? ? ? ? ? 37 PRO A CB 1 +ATOM 275 C CG . PRO A 1 37 ? 7.315 -9.365 -11.808 1.00 17.16 ? ? ? ? ? ? 37 PRO A CG 1 +ATOM 276 C CD . PRO A 1 37 ? 7.174 -8.337 -10.676 1.00 15.20 ? ? ? ? ? ? 37 PRO A CD 1 +ATOM 277 N N . THR A 1 38 ? 4.223 -6.489 -12.173 1.00 15.46 ? ? ? ? ? ? 38 THR A N 1 +ATOM 278 C CA . THR A 1 38 ? 2.910 -5.881 -12.423 1.00 15.15 ? ? ? ? ? ? 38 THR A CA 1 +ATOM 279 C C . THR A 1 38 ? 3.064 -4.500 -13.027 1.00 15.57 ? ? ? ? ? ? 38 THR A C 1 +ATOM 280 O O . THR A 1 38 ? 2.097 -4.023 -13.648 1.00 17.76 ? ? ? ? ? ? 38 THR A O 1 +ATOM 281 C CB . THR A 1 38 ? 1.998 -5.880 -11.146 1.00 16.74 ? ? ? ? ? ? 38 THR A CB 1 +ATOM 282 O OG1 . THR A 1 38 ? 2.605 -4.967 -10.180 1.00 17.92 ? ? ? ? ? ? 38 THR A OG1 1 +ATOM 283 C CG2 . THR A 1 38 ? 1.789 -7.265 -10.525 1.00 22.44 ? ? ? ? ? ? 38 THR A CG2 1 +ATOM 284 N N . THR A 1 39 ? 4.211 -3.860 -12.881 1.00 14.97 ? ? ? ? ? ? 39 THR A N 1 +ATOM 285 C CA . THR A 1 39 ? 4.430 -2.495 -13.430 1.00 12.54 ? ? ? ? ? ? 39 THR A CA 1 +ATOM 286 C C . THR A 1 39 ? 4.538 -2.525 -14.936 1.00 11.52 ? ? ? ? ? ? 39 THR A C 1 +ATOM 287 O O . THR A 1 39 ? 4.356 -1.540 -15.673 1.00 15.52 ? ? ? ? ? ? 39 THR A O 1 +ATOM 288 C CB . THR A 1 39 ? 5.666 -1.792 -12.732 1.00 13.01 ? ? ? ? ? ? 39 THR A CB 1 +ATOM 289 O OG1 . THR A 1 39 ? 6.849 -2.604 -13.036 1.00 18.63 ? ? ? ? ? ? 39 THR A OG1 1 +ATOM 290 C CG2 . THR A 1 39 ? 5.467 -1.594 -11.227 1.00 9.33 ? ? ? ? ? ? 39 THR A CG2 1 +ATOM 291 N N . LYS A 1 40 ? 4.819 -3.706 -15.459 1.00 12.85 ? ? ? ? ? ? 40 LYS A N 1 +ATOM 292 C CA . LYS A 1 40 ? 4.950 -3.931 -16.894 1.00 14.01 ? ? ? ? ? ? 40 LYS A CA 1 +ATOM 293 C C . LYS A 1 40 ? 3.637 -3.711 -17.637 1.00 14.81 ? ? ? ? ? ? 40 LYS A C 1 +ATOM 294 O O . LYS A 1 40 ? 3.647 -3.387 -18.854 1.00 17.23 ? ? ? ? ? ? 40 LYS A O 1 +HETATM 4385 C CHA . HEM E 3 . ? 5.799 8.830 -19.235 1.00 19.25 ? ? ? ? ? ? 142 HEM A CHA 1 +HETATM 4386 C CHB . HEM E 3 . ? 8.089 10.862 -15.489 1.00 15.77 ? ? ? ? ? ? 142 HEM A CHB 1 +HETATM 4387 C CHC . HEM E 3 . ? 6.306 7.444 -12.538 1.00 15.42 ? ? ? ? ? ? 142 HEM A CHC 1 +HETATM 4388 C CHD . HEM E 3 . ? 4.377 5.171 -16.402 1.00 14.62 ? ? ? ? ? ? 142 HEM A CHD 1 +HETATM 4389 C C1A . HEM E 3 . ? 6.593 9.675 -18.480 1.00 18.47 ? ? ? ? ? ? 142 HEM A C1A 1 +HETATM 4390 C C2A . HEM E 3 . ? 7.393 10.755 -18.980 1.00 19.85 ? ? ? ? ? ? 142 HEM A C2A 1 +HETATM 4391 C C3A . HEM E 3 . ? 8.015 11.327 -17.952 1.00 17.66 ? ? ? ? ? ? 142 HEM A C3A 1 +HETATM 4392 C C4A . HEM E 3 . ? 7.639 10.610 -16.768 1.00 18.06 ? ? ? ? ? ? 142 HEM A C4A 1 +HETATM 4393 C CMA . HEM E 3 . ? 8.997 12.524 -17.948 1.00 18.88 ? ? ? ? ? ? 142 HEM A CMA 1 +HETATM 4394 C CAA . HEM E 3 . ? 7.426 11.117 -20.478 1.00 23.13 ? ? ? ? ? ? 142 HEM A CAA 1 +HETATM 4395 C CBA . HEM E 3 . ? 6.307 12.065 -20.953 1.00 29.37 ? ? ? ? ? ? 142 HEM A CBA 1 +HETATM 4396 C CGA . HEM E 3 . ? 6.660 12.718 -22.276 1.00 34.50 ? ? ? ? ? ? 142 HEM A CGA 1 +HETATM 4397 O O1A . HEM E 3 . ? 7.096 13.896 -22.198 1.00 39.47 ? ? ? ? ? ? 142 HEM A O1A 1 +HETATM 4398 O O2A . HEM E 3 . ? 6.526 12.021 -23.309 1.00 38.14 ? ? ? ? ? ? 142 HEM A O2A 1 +HETATM 4399 C C1B . HEM E 3 . ? 7.857 10.065 -14.384 1.00 16.34 ? ? ? ? ? ? 142 HEM A C1B 1 +HETATM 4400 C C2B . HEM E 3 . ? 8.466 10.256 -13.075 1.00 15.70 ? ? ? ? ? ? 142 HEM A C2B 1 +HETATM 4401 C C3B . HEM E 3 . ? 7.970 9.332 -12.254 1.00 15.77 ? ? ? ? ? ? 142 HEM A C3B 1 +HETATM 4402 C C4B . HEM E 3 . ? 7.030 8.523 -13.024 1.00 14.76 ? ? ? ? ? ? 142 HEM A C4B 1 +HETATM 4403 C CMB . HEM E 3 . ? 9.482 11.389 -12.812 1.00 15.44 ? ? ? ? ? ? 142 HEM A CMB 1 +HETATM 4404 C CAB . HEM E 3 . ? 8.270 9.020 -10.790 1.00 13.66 ? ? ? ? ? ? 142 HEM A CAB 1 +HETATM 4405 C CBB . HEM E 3 . ? 8.567 9.882 -9.862 1.00 20.03 ? ? ? ? ? ? 142 HEM A CBB 1 +HETATM 4406 C C1C . HEM E 3 . ? 5.694 6.486 -13.355 1.00 17.12 ? ? ? ? ? ? 142 HEM A C1C 1 +HETATM 4407 C C2C . HEM E 3 . ? 5.325 5.155 -12.944 1.00 15.09 ? ? ? ? ? ? 142 HEM A C2C 1 +HETATM 4408 C C3C . HEM E 3 . ? 4.817 4.529 -14.009 1.00 15.89 ? ? ? ? ? ? 142 HEM A C3C 1 +HETATM 4409 C C4C . HEM E 3 . ? 4.837 5.457 -15.127 1.00 16.42 ? ? ? ? ? ? 142 HEM A C4C 1 +HETATM 4410 C CMC . HEM E 3 . ? 5.524 4.624 -11.518 1.00 13.96 ? ? ? ? ? ? 142 HEM A CMC 1 +HETATM 4411 C CAC . HEM E 3 . ? 4.282 3.077 -14.123 1.00 16.49 ? ? ? ? ? ? 142 HEM A CAC 1 +HETATM 4412 C CBC . HEM E 3 . ? 4.900 2.097 -13.450 1.00 12.09 ? ? ? ? ? ? 142 HEM A CBC 1 +HETATM 4413 C C1D . HEM E 3 . ? 4.598 5.964 -17.504 1.00 17.99 ? ? ? ? ? ? 142 HEM A C1D 1 +HETATM 4414 C C2D . HEM E 3 . ? 4.222 5.626 -18.869 1.00 20.01 ? ? ? ? ? ? 142 HEM A C2D 1 +HETATM 4415 C C3D . HEM E 3 . ? 4.610 6.643 -19.640 1.00 20.53 ? ? ? ? ? ? 142 HEM A C3D 1 +HETATM 4416 C C4D . HEM E 3 . ? 5.258 7.631 -18.803 1.00 18.62 ? ? ? ? ? ? 142 HEM A C4D 1 +HETATM 4417 C CMD . HEM E 3 . ? 3.515 4.318 -19.285 1.00 18.34 ? ? ? ? ? ? 142 HEM A CMD 1 +HETATM 4418 C CAD . HEM E 3 . ? 4.496 6.799 -21.178 1.00 19.88 ? ? ? ? ? ? 142 HEM A CAD 1 +HETATM 4419 C CBD . HEM E 3 . ? 5.700 6.165 -21.900 1.00 21.81 ? ? ? ? ? ? 142 HEM A CBD 1 +HETATM 4420 C CGD . HEM E 3 . ? 5.590 6.158 -23.399 1.00 25.09 ? ? ? ? ? ? 142 HEM A CGD 1 +HETATM 4421 O O1D . HEM E 3 . ? 6.582 6.536 -24.060 1.00 28.05 ? ? ? ? ? ? 142 HEM A O1D 1 +HETATM 4422 O O2D . HEM E 3 . ? 4.491 5.774 -23.867 1.00 27.89 ? ? ? ? ? ? 142 HEM A O2D 1 +HETATM 4423 N NA . HEM E 3 . ? 6.768 9.588 -17.120 1.00 17.60 ? ? ? ? ? ? 142 HEM A NA 1 +HETATM 4424 N NB . HEM E 3 . ? 6.981 9.005 -14.317 1.00 14.36 ? ? ? ? ? ? 142 HEM A NB 1 +HETATM 4425 N NC . HEM E 3 . ? 5.379 6.654 -14.698 1.00 16.33 ? ? ? ? ? ? 142 HEM A NC 1 +HETATM 4426 N ND . HEM E 3 . ? 5.238 7.200 -17.498 1.00 16.89 ? ? ? ? ? ? 142 HEM A ND 1 +HETATM 4427 FE FE . HEM E 3 . ? 5.757 8.338 -15.845 1.00 17.89 ? ? ? ? ? ? 142 HEM A FE 1 +HETATM 4428 C CHA . HEM F 3 . ? 12.900 -8.679 19.207 1.00 11.70 ? ? ? ? ? ? 147 HEM B CHA 1 +HETATM 4429 C CHB . HEM F 3 . ? 13.837 -10.932 15.013 1.00 9.85 ? ? ? ? ? ? 147 HEM B CHB 1 +HETATM 4430 C CHC . HEM F 3 . ? 11.847 -7.193 12.647 1.00 9.07 ? ? ? ? ? ? 147 HEM B CHC 1 +HETATM 4431 C CHD . HEM F 3 . ? 10.776 -5.030 16.812 1.00 11.17 ? ? ? ? ? ? 147 HEM B CHD 1 +HETATM 4432 C C1A . HEM F 3 . ? 13.362 -9.595 18.275 1.00 10.47 ? ? ? ? ? ? 147 HEM B C1A 1 +HETATM 4433 C C2A . HEM F 3 . ? 14.160 -10.780 18.569 1.00 9.52 ? ? ? ? ? ? 147 HEM B C2A 1 +HETATM 4434 C C3A . HEM F 3 . ? 14.414 -11.401 17.429 1.00 10.20 ? ? ? ? ? ? 147 HEM B C3A 1 +HETATM 4435 C C4A . HEM F 3 . ? 13.816 -10.615 16.358 1.00 7.84 ? ? ? ? ? ? 147 HEM B C4A 1 +HETATM 4436 C CMA . HEM F 3 . ? 15.218 -12.698 17.187 1.00 9.59 ? ? ? ? ? ? 147 HEM B CMA 1 +HETATM 4437 C CAA . HEM F 3 . ? 14.502 -11.162 20.028 1.00 9.17 ? ? ? ? ? ? 147 HEM B CAA 1 +HETATM 4438 C CBA . HEM F 3 . ? 13.391 -12.024 20.633 1.00 10.05 ? ? ? ? ? ? 147 HEM B CBA 1 +HETATM 4439 C CGA . HEM F 3 . ? 13.304 -12.136 22.113 1.00 13.77 ? ? ? ? ? ? 147 HEM B CGA 1 +HETATM 4440 O O1A . HEM F 3 . ? 12.992 -13.236 22.629 1.00 13.15 ? ? ? ? ? ? 147 HEM B O1A 1 +HETATM 4441 O O2A . HEM F 3 . ? 13.536 -11.072 22.754 1.00 18.77 ? ? ? ? ? ? 147 HEM B O2A 1 +HETATM 4442 C C1B . HEM F 3 . ? 13.318 -10.142 13.981 1.00 9.57 ? ? ? ? ? ? 147 HEM B C1B 1 +HETATM 4443 C C2B . HEM F 3 . ? 13.319 -10.457 12.594 1.00 10.27 ? ? ? ? ? ? 147 HEM B C2B 1 +HETATM 4444 C C3B . HEM F 3 . ? 12.770 -9.417 11.941 1.00 10.95 ? ? ? ? ? ? 147 HEM B C3B 1 +HETATM 4445 C C4B . HEM F 3 . ? 12.412 -8.428 12.917 1.00 11.25 ? ? ? ? ? ? 147 HEM B C4B 1 +HETATM 4446 C CMB . HEM F 3 . ? 13.856 -11.774 11.961 1.00 8.13 ? ? ? ? ? ? 147 HEM B CMB 1 +HETATM 4447 C CAB . HEM F 3 . ? 12.499 -9.213 10.434 1.00 10.45 ? ? ? ? ? ? 147 HEM B CAB 1 +HETATM 4448 C CBB . HEM F 3 . ? 13.402 -9.569 9.526 1.00 14.46 ? ? ? ? ? ? 147 HEM B CBB 1 +HETATM 4449 C C1C . HEM F 3 . ? 11.480 -6.219 13.553 1.00 6.94 ? ? ? ? ? ? 147 HEM B C1C 1 +HETATM 4450 C C2C . HEM F 3 . ? 11.074 -4.863 13.250 1.00 6.59 ? ? ? ? ? ? 147 HEM B C2C 1 +HETATM 4451 C C3C . HEM F 3 . ? 10.757 -4.280 14.402 1.00 9.17 ? ? ? ? ? ? 147 HEM B C3C 1 +HETATM 4452 C C4C . HEM F 3 . ? 10.986 -5.254 15.471 1.00 7.76 ? ? ? ? ? ? 147 HEM B C4C 1 +HETATM 4453 C CMC . HEM F 3 . ? 11.030 -4.306 11.810 1.00 7.76 ? ? ? ? ? ? 147 HEM B CMC 1 +HETATM 4454 C CAC . HEM F 3 . ? 10.241 -2.858 14.718 1.00 9.68 ? ? ? ? ? ? 147 HEM B CAC 1 +HETATM 4455 C CBC . HEM F 3 . ? 10.322 -1.894 13.792 1.00 12.13 ? ? ? ? ? ? 147 HEM B CBC 1 +HETATM 4456 C C1D . HEM F 3 . ? 11.308 -5.817 17.812 1.00 13.20 ? ? ? ? ? ? 147 HEM B C1D 1 +HETATM 4457 C C2D . HEM F 3 . ? 11.355 -5.442 19.202 1.00 14.07 ? ? ? ? ? ? 147 HEM B C2D 1 +HETATM 4458 C C3D . HEM F 3 . ? 11.922 -6.463 19.863 1.00 14.39 ? ? ? ? ? ? 147 HEM B C3D 1 +HETATM 4459 C C4D . HEM F 3 . ? 12.296 -7.472 18.926 1.00 13.11 ? ? ? ? ? ? 147 HEM B C4D 1 +HETATM 4460 C CMD . HEM F 3 . ? 10.779 -4.110 19.722 1.00 13.82 ? ? ? ? ? ? 147 HEM B CMD 1 +HETATM 4461 C CAD . HEM F 3 . ? 12.237 -6.549 21.375 1.00 15.96 ? ? ? ? ? ? 147 HEM B CAD 1 +HETATM 4462 C CBD . HEM F 3 . ? 13.517 -5.756 21.732 1.00 23.59 ? ? ? ? ? ? 147 HEM B CBD 1 +HETATM 4463 C CGD . HEM F 3 . ? 13.807 -5.695 23.205 1.00 27.39 ? ? ? ? ? ? 147 HEM B CGD 1 +HETATM 4464 O O1D . HEM F 3 . ? 13.408 -4.674 23.825 1.00 33.52 ? ? ? ? ? ? 147 HEM B O1D 1 +HETATM 4465 O O2D . HEM F 3 . ? 14.400 -6.678 23.692 1.00 30.90 ? ? ? ? ? ? 147 HEM B O2D 1 +HETATM 4466 N NA . HEM F 3 . ? 13.179 -9.537 16.918 1.00 10.72 ? ? ? ? ? ? 147 HEM B NA 1 +HETATM 4467 N NB . HEM F 3 . ? 12.722 -8.893 14.192 1.00 8.09 ? ? ? ? ? ? 147 HEM B NB 1 +HETATM 4468 N NC . HEM F 3 . ? 11.443 -6.417 14.912 1.00 9.72 ? ? ? ? ? ? 147 HEM B NC 1 +HETATM 4469 N ND . HEM F 3 . ? 11.889 -7.080 17.650 1.00 10.65 ? ? ? ? ? ? 147 HEM B ND 1 +HETATM 4470 FE FE . HEM F 3 . ? 11.994 -8.151 15.932 1.00 13.63 ? ? ? ? ? ? 147 HEM B FE 1 +HETATM 4557 O O . HOH I 4 . ? -4.367 1.008 -13.713 1.00 20.93 ? ? ? ? ? ? 204 HOH A O 1 +HETATM 4558 O O . HOH I 4 . ? 1.301 -2.694 -9.819 1.00 13.48 ? ? ? ? ? ? 205 HOH A O 1 +HETATM 4559 O O . HOH I 4 . ? -1.815 -0.575 -19.747 1.00 39.71 ? ? ? ? ? ? 206 HOH A O 1 +HETATM 4615 O O . HOH I 4 . ? -3.318 16.641 -19.855 1.00 68.40 ? ? ? ? ? ? 401 HOH A O 1 +HETATM 4620 O O . HOH I 4 . ? 15.772 18.708 -16.971 1.00 44.96 ? ? ? ? ? ? 430 HOH A O 1 +HETATM 4621 O O . HOH J 4 . ? 23.971 -3.848 -11.358 1.00 31.02 ? ? ? ? ? ? 218 HOH B O 1 +HETATM 4622 O O . HOH J 4 . ? 15.576 -13.044 -10.373 1.00 30.40 ? ? ? ? ? ? 234 HOH B O 1 +HETATM 4623 O O . HOH J 4 . ? 20.071 -3.974 22.237 1.00 23.57 ? ? ? ? ? ? 237 HOH B O 1 +HETATM 4627 O O . HOH J 4 . ? -1.232 -7.403 18.753 1.00 30.09 ? ? ? ? ? ? 242 HOH B O 1 +HETATM 4628 O O . HOH J 4 . ? 11.258 -9.574 24.065 1.00 40.51 ? ? ? ? ? ? 244 HOH B O 1 +ATOM 1102 N N . PRO B 2 5 ? 15.583 -21.977 -8.763 1.00 59.53 ? ? ? ? ? ? 5 PRO B N 1 +ATOM 1103 C CA . PRO B 2 5 ? 16.838 -22.487 -8.194 1.00 57.58 ? ? ? ? ? ? 5 PRO B CA 1 +ATOM 1104 C C . PRO B 2 5 ? 17.959 -21.498 -8.451 1.00 55.51 ? ? ? ? ? ? 5 PRO B C 1 +ATOM 1105 O O . PRO B 2 5 ? 18.846 -21.286 -7.611 1.00 55.94 ? ? ? ? ? ? 5 PRO B O 1 +ATOM 1106 C CB . PRO B 2 5 ? 17.060 -23.816 -8.912 1.00 58.92 ? ? ? ? ? ? 5 PRO B CB 1 +ATOM 1107 C CG . PRO B 2 5 ? 16.251 -23.688 -10.186 1.00 59.11 ? ? ? ? ? ? 5 PRO B CG 1 +ATOM 1108 C CD . PRO B 2 5 ? 14.994 -22.953 -9.707 1.00 59.45 ? ? ? ? ? ? 5 PRO B CD 1 +ATOM 1109 N N . GLU B 2 6 ? 17.889 -20.912 -9.640 1.00 53.55 ? ? ? ? ? ? 6 GLU B N 1 +ATOM 1110 C CA . GLU B 2 6 ? 18.921 -19.934 -10.030 1.00 52.74 ? ? ? ? ? ? 6 GLU B CA 1 +ATOM 1111 C C . GLU B 2 6 ? 18.771 -18.651 -9.234 1.00 49.33 ? ? ? ? ? ? 6 GLU B C 1 +ATOM 1112 O O . GLU B 2 6 ? 19.730 -17.862 -9.106 1.00 49.28 ? ? ? ? ? ? 6 GLU B O 1 +ATOM 1113 C CB . GLU B 2 6 ? 19.018 -19.719 -11.522 1.00 75.99 ? ? ? ? ? ? 6 GLU B CB 1 +ATOM 1114 C CG . GLU B 2 6 ? 19.705 -20.803 -12.358 1.00 102.35 ? ? ? ? ? ? 6 GLU B CG 1 +ATOM 1115 C CD . GLU B 2 6 ? 20.918 -21.496 -11.825 1.00 114.31 ? ? ? ? ? ? 6 GLU B CD 1 +ATOM 1116 O OE1 . GLU B 2 6 ? 21.968 -20.811 -11.911 1.00 121.28 ? ? ? ? ? ? 6 GLU B OE1 1 +ATOM 1117 O OE2 . GLU B 2 6 ? 20.953 -22.631 -11.355 1.00 117.07 ? ? ? ? ? ? 6 GLU B OE2 1 +ATOM 1118 N N . GLU B 2 7 ? 17.594 -18.464 -8.653 1.00 44.54 ? ? ? ? ? ? 7 GLU B N 1 +ATOM 1119 C CA . GLU B 2 7 ? 17.334 -17.291 -7.808 1.00 40.32 ? ? ? ? ? ? 7 GLU B CA 1 +ATOM 1120 C C . GLU B 2 7 ? 17.870 -17.589 -6.409 1.00 40.33 ? ? ? ? ? ? 7 GLU B C 1 +ATOM 1121 O O . GLU B 2 7 ? 18.461 -16.716 -5.759 1.00 40.21 ? ? ? ? ? ? 7 GLU B O 1 +ATOM 1122 C CB . GLU B 2 7 ? 15.867 -16.947 -7.708 1.00 30.42 ? ? ? ? ? ? 7 GLU B CB 1 +ATOM 1123 C CG . GLU B 2 7 ? 15.267 -16.248 -8.924 1.00 32.35 ? ? ? ? ? ? 7 GLU B CG 1 +ATOM 1124 C CD . GLU B 2 7 ? 13.841 -15.817 -8.818 1.00 33.93 ? ? ? ? ? ? 7 GLU B CD 1 +ATOM 1125 O OE1 . GLU B 2 7 ? 13.118 -16.654 -8.233 1.00 34.14 ? ? ? ? ? ? 7 GLU B OE1 1 +ATOM 1126 O OE2 . GLU B 2 7 ? 13.443 -14.754 -9.275 1.00 39.84 ? ? ? ? ? ? 7 GLU B OE2 1 +ATOM 1127 N N . LYS B 2 8 ? 17.664 -18.832 -6.024 1.00 38.38 ? ? ? ? ? ? 8 LYS B N 1 +ATOM 1128 C CA . LYS B 2 8 ? 18.083 -19.383 -4.727 1.00 37.24 ? ? ? ? ? ? 8 LYS B CA 1 +ATOM 1129 C C . LYS B 2 8 ? 19.594 -19.449 -4.627 1.00 35.54 ? ? ? ? ? ? 8 LYS B C 1 +ATOM 1130 O O . LYS B 2 8 ? 20.195 -19.278 -3.547 1.00 37.44 ? ? ? ? ? ? 8 LYS B O 1 +ATOM 1131 C CB . LYS B 2 8 ? 17.453 -20.749 -4.522 1.00 44.41 ? ? ? ? ? ? 8 LYS B CB 1 +ATOM 1132 C CG . LYS B 2 8 ? 17.638 -21.461 -3.206 1.00 60.83 ? ? ? ? ? ? 8 LYS B CG 1 +ATOM 1133 C CD . LYS B 2 8 ? 16.376 -21.990 -2.563 1.00 72.76 ? ? ? ? ? ? 8 LYS B CD 1 +ATOM 1134 C CE . LYS B 2 8 ? 15.450 -22.824 -3.404 1.00 75.03 ? ? ? ? ? ? 8 LYS B CE 1 +ATOM 1135 N NZ . LYS B 2 8 ? 14.142 -23.091 -2.735 1.00 66.43 ? ? ? ? ? ? 8 LYS B NZ 1 +ATOM 1136 N N . SER B 2 9 ? 20.243 -19.692 -5.751 1.00 34.32 ? ? ? ? ? ? 9 SER B N 1 +ATOM 1137 C CA . SER B 2 9 ? 21.718 -19.788 -5.748 1.00 34.92 ? ? ? ? ? ? 9 SER B CA 1 +ATOM 1138 C C . SER B 2 9 ? 22.314 -18.389 -5.604 1.00 34.25 ? ? ? ? ? ? 9 SER B C 1 +ATOM 1139 O O . SER B 2 9 ? 23.302 -18.163 -4.879 1.00 34.97 ? ? ? ? ? ? 9 SER B O 1 +ATOM 1140 C CB . SER B 2 9 ? 22.221 -20.529 -6.964 1.00 36.81 ? ? ? ? ? ? 9 SER B CB 1 +ATOM 1141 O OG . SER B 2 9 ? 22.737 -19.648 -7.948 1.00 53.56 ? ? ? ? ? ? 9 SER B OG 1 +ATOM 1142 N N . ALA B 2 10 ? 21.694 -17.467 -6.311 1.00 31.90 ? ? ? ? ? ? 10 ALA B N 1 +ATOM 1143 C CA . ALA B 2 10 ? 22.086 -16.062 -6.336 1.00 29.98 ? ? ? ? ? ? 10 ALA B CA 1 +ATOM 1144 C C . ALA B 2 10 ? 21.930 -15.445 -4.950 1.00 29.06 ? ? ? ? ? ? 10 ALA B C 1 +ATOM 1145 O O . ALA B 2 10 ? 22.816 -14.680 -4.526 1.00 28.81 ? ? ? ? ? ? 10 ALA B O 1 +ATOM 1146 C CB . ALA B 2 10 ? 21.268 -15.306 -7.370 1.00 37.55 ? ? ? ? ? ? 10 ALA B CB 1 +ATOM 1147 N N . VAL B 2 11 ? 20.842 -15.775 -4.283 1.00 27.32 ? ? ? ? ? ? 11 VAL B N 1 +ATOM 1148 C CA . VAL B 2 11 ? 20.577 -15.232 -2.933 1.00 28.51 ? ? ? ? ? ? 11 VAL B CA 1 +ATOM 1149 C C . VAL B 2 11 ? 21.674 -15.717 -1.978 1.00 30.32 ? ? ? ? ? ? 11 VAL B C 1 +ATOM 1150 O O . VAL B 2 11 ? 22.306 -14.955 -1.230 1.00 31.20 ? ? ? ? ? ? 11 VAL B O 1 +ATOM 1151 C CB . VAL B 2 11 ? 19.156 -15.608 -2.471 1.00 23.62 ? ? ? ? ? ? 11 VAL B CB 1 +ATOM 1152 C CG1 . VAL B 2 11 ? 18.975 -15.561 -0.964 1.00 21.89 ? ? ? ? ? ? 11 VAL B CG1 1 +ATOM 1153 C CG2 . VAL B 2 11 ? 18.098 -14.743 -3.153 1.00 28.74 ? ? ? ? ? ? 11 VAL B CG2 1 +ATOM 1154 N N . THR B 2 12 ? 21.855 -17.018 -2.023 1.00 29.21 ? ? ? ? ? ? 12 THR B N 1 +ATOM 1155 C CA . THR B 2 12 ? 22.816 -17.751 -1.212 1.00 29.03 ? ? ? ? ? ? 12 THR B CA 1 +ATOM 1156 C C . THR B 2 12 ? 24.245 -17.351 -1.483 1.00 26.93 ? ? ? ? ? ? 12 THR B C 1 +ATOM 1157 O O . THR B 2 12 ? 25.058 -17.193 -0.547 1.00 27.50 ? ? ? ? ? ? 12 THR B O 1 +ATOM 1158 C CB . THR B 2 12 ? 22.527 -19.299 -1.346 1.00 30.51 ? ? ? ? ? ? 12 THR B CB 1 +ATOM 1159 O OG1 . THR B 2 12 ? 21.316 -19.500 -0.524 1.00 41.91 ? ? ? ? ? ? 12 THR B OG1 1 +ATOM 1160 C CG2 . THR B 2 12 ? 23.681 -20.179 -0.898 1.00 47.29 ? ? ? ? ? ? 12 THR B CG2 1 +ATOM 1161 N N . ALA B 2 13 ? 24.605 -17.168 -2.734 1.00 26.29 ? ? ? ? ? ? 13 ALA B N 1 +ATOM 1162 C CA . ALA B 2 13 ? 25.978 -16.746 -3.054 1.00 27.65 ? ? ? ? ? ? 13 ALA B CA 1 +ATOM 1163 C C . ALA B 2 13 ? 26.317 -15.423 -2.381 1.00 28.43 ? ? ? ? ? ? 13 ALA B C 1 +ATOM 1164 O O . ALA B 2 13 ? 27.346 -15.290 -1.700 1.00 31.29 ? ? ? ? ? ? 13 ALA B O 1 +ATOM 1165 C CB . ALA B 2 13 ? 26.146 -16.642 -4.558 1.00 27.59 ? ? ? ? ? ? 13 ALA B CB 1 +ATOM 1166 N N . LEU B 2 14 ? 25.465 -14.424 -2.587 1.00 27.38 ? ? ? ? ? ? 14 LEU B N 1 +ATOM 1167 C CA . LEU B 2 14 ? 25.700 -13.091 -2.037 1.00 23.34 ? ? ? ? ? ? 14 LEU B CA 1 +ATOM 1168 C C . LEU B 2 14 ? 25.726 -13.105 -0.522 1.00 20.59 ? ? ? ? ? ? 14 LEU B C 1 +ATOM 1169 O O . LEU B 2 14 ? 26.613 -12.477 0.074 1.00 20.90 ? ? ? ? ? ? 14 LEU B O 1 +ATOM 1170 C CB . LEU B 2 14 ? 24.662 -12.086 -2.564 1.00 24.43 ? ? ? ? ? ? 14 LEU B CB 1 +ATOM 1171 C CG . LEU B 2 14 ? 25.071 -10.621 -2.504 1.00 29.06 ? ? ? ? ? ? 14 LEU B CG 1 +ATOM 1172 C CD1 . LEU B 2 14 ? 25.789 -10.228 -3.788 1.00 32.65 ? ? ? ? ? ? 14 LEU B CD1 1 +ATOM 1173 C CD2 . LEU B 2 14 ? 23.856 -9.719 -2.291 1.00 28.52 ? ? ? ? ? ? 14 LEU B CD2 1 +ATOM 1174 N N . TRP B 2 15 ? 24.738 -13.782 0.039 1.00 19.09 ? ? ? ? ? ? 15 TRP B N 1 +ATOM 1175 C CA . TRP B 2 15 ? 24.626 -13.818 1.494 1.00 20.81 ? ? ? ? ? ? 15 TRP B CA 1 +ATOM 1176 C C . TRP B 2 15 ? 25.918 -14.331 2.133 1.00 22.39 ? ? ? ? ? ? 15 TRP B C 1 +ATOM 1177 O O . TRP B 2 15 ? 26.227 -14.046 3.304 1.00 22.12 ? ? ? ? ? ? 15 TRP B O 1 +ATOM 1178 C CB . TRP B 2 15 ? 23.402 -14.578 1.972 1.00 19.11 ? ? ? ? ? ? 15 TRP B CB 1 +ATOM 1179 C CG . TRP B 2 15 ? 23.034 -14.149 3.365 1.00 22.19 ? ? ? ? ? ? 15 TRP B CG 1 +ATOM 1180 C CD1 . TRP B 2 15 ? 23.258 -14.817 4.539 1.00 15.80 ? ? ? ? ? ? 15 TRP B CD1 1 +ATOM 1181 C CD2 . TRP B 2 15 ? 22.380 -12.918 3.709 1.00 22.04 ? ? ? ? ? ? 15 TRP B CD2 1 +ATOM 1182 N NE1 . TRP B 2 15 ? 22.767 -14.077 5.589 1.00 19.10 ? ? ? ? ? ? 15 TRP B NE1 1 +ATOM 1183 C CE2 . TRP B 2 15 ? 22.234 -12.913 5.119 1.00 18.56 ? ? ? ? ? ? 15 TRP B CE2 1 +ATOM 1184 C CE3 . TRP B 2 15 ? 21.919 -11.836 2.955 1.00 24.75 ? ? ? ? ? ? 15 TRP B CE3 1 +ATOM 1185 C CZ2 . TRP B 2 15 ? 21.622 -11.872 5.797 1.00 20.92 ? ? ? ? ? ? 15 TRP B CZ2 1 +ATOM 1186 C CZ3 . TRP B 2 15 ? 21.317 -10.789 3.641 1.00 15.44 ? ? ? ? ? ? 15 TRP B CZ3 1 +ATOM 1187 C CH2 . TRP B 2 15 ? 21.160 -10.805 5.019 1.00 14.39 ? ? ? ? ? ? 15 TRP B CH2 1 +ATOM 1188 N N . GLY B 2 16 ? 26.636 -15.100 1.328 1.00 22.80 ? ? ? ? ? ? 16 GLY B N 1 +ATOM 1189 C CA . GLY B 2 16 ? 27.906 -15.666 1.789 1.00 25.34 ? ? ? ? ? ? 16 GLY B CA 1 +ATOM 1190 C C . GLY B 2 16 ? 28.865 -14.537 2.141 1.00 27.41 ? ? ? ? ? ? 16 GLY B C 1 +ATOM 1191 O O . GLY B 2 16 ? 29.690 -14.662 3.059 1.00 29.30 ? ? ? ? ? ? 16 GLY B O 1 +ATOM 1192 N N . LYS B 2 17 ? 28.743 -13.443 1.412 1.00 28.53 ? ? ? ? ? ? 17 LYS B N 1 +ATOM 1193 C CA . LYS B 2 17 ? 29.640 -12.296 1.587 1.00 28.54 ? ? ? ? ? ? 17 LYS B CA 1 +ATOM 1194 C C . LYS B 2 17 ? 29.266 -11.296 2.646 1.00 29.49 ? ? ? ? ? ? 17 LYS B C 1 +ATOM 1195 O O . LYS B 2 17 ? 30.104 -10.412 2.986 1.00 32.18 ? ? ? ? ? ? 17 LYS B O 1 +ATOM 1196 C CB . LYS B 2 17 ? 29.812 -11.599 0.225 1.00 34.05 ? ? ? ? ? ? 17 LYS B CB 1 +ATOM 1197 C CG . LYS B 2 17 ? 30.107 -12.631 -0.889 1.00 35.18 ? ? ? ? ? ? 17 LYS B CG 1 +ATOM 1198 C CD . LYS B 2 17 ? 30.241 -11.898 -2.218 1.00 29.53 ? ? ? ? ? ? 17 LYS B CD 1 +ATOM 1199 C CE . LYS B 2 17 ? 30.566 -12.885 -3.327 1.00 32.15 ? ? ? ? ? ? 17 LYS B CE 1 +ATOM 1200 N NZ . LYS B 2 17 ? 31.196 -12.115 -4.426 1.00 39.02 ? ? ? ? ? ? 17 LYS B NZ 1 +ATOM 1201 N N . VAL B 2 18 ? 28.065 -11.383 3.180 1.00 27.20 ? ? ? ? ? ? 18 VAL B N 1 +ATOM 1202 C CA . VAL B 2 18 ? 27.556 -10.443 4.162 1.00 27.03 ? ? ? ? ? ? 18 VAL B CA 1 +ATOM 1203 C C . VAL B 2 18 ? 28.112 -10.675 5.566 1.00 28.62 ? ? ? ? ? ? 18 VAL B C 1 +ATOM 1204 O O . VAL B 2 18 ? 28.175 -11.818 6.034 1.00 28.88 ? ? ? ? ? ? 18 VAL B O 1 +ATOM 1205 C CB . VAL B 2 18 ? 25.998 -10.503 4.139 1.00 16.46 ? ? ? ? ? ? 18 VAL B CB 1 +ATOM 1206 C CG1 . VAL B 2 18 ? 25.363 -9.698 5.251 1.00 21.93 ? ? ? ? ? ? 18 VAL B CG1 1 +ATOM 1207 C CG2 . VAL B 2 18 ? 25.437 -10.129 2.784 1.00 19.19 ? ? ? ? ? ? 18 VAL B CG2 1 +ATOM 1208 N N . ASN B 2 19 ? 28.437 -9.559 6.199 1.00 27.26 ? ? ? ? ? ? 19 ASN B N 1 +ATOM 1209 C CA . ASN B 2 19 ? 28.863 -9.496 7.611 1.00 26.42 ? ? ? ? ? ? 19 ASN B CA 1 +ATOM 1210 C C . ASN B 2 19 ? 27.547 -9.148 8.364 1.00 26.47 ? ? ? ? ? ? 19 ASN B C 1 +ATOM 1211 O O . ASN B 2 19 ? 27.191 -7.963 8.497 1.00 25.03 ? ? ? ? ? ? 19 ASN B O 1 +ATOM 1212 C CB . ASN B 2 19 ? 29.976 -8.507 7.851 1.00 28.19 ? ? ? ? ? ? 19 ASN B CB 1 +ATOM 1213 C CG . ASN B 2 19 ? 30.289 -8.257 9.318 1.00 35.96 ? ? ? ? ? ? 19 ASN B CG 1 +ATOM 1214 O OD1 . ASN B 2 19 ? 29.545 -8.598 10.253 1.00 34.74 ? ? ? ? ? ? 19 ASN B OD1 1 +ATOM 1215 N ND2 . ASN B 2 19 ? 31.445 -7.625 9.562 1.00 44.80 ? ? ? ? ? ? 19 ASN B ND2 1 +ATOM 1216 N N . VAL B 2 20 ? 26.870 -10.212 8.788 1.00 24.95 ? ? ? ? ? ? 20 VAL B N 1 +ATOM 1217 C CA . VAL B 2 20 ? 25.563 -10.058 9.408 1.00 26.58 ? ? ? ? ? ? 20 VAL B CA 1 +ATOM 1218 C C . VAL B 2 20 ? 25.568 -9.083 10.554 1.00 27.66 ? ? ? ? ? ? 20 VAL B C 1 +ATOM 1219 O O . VAL B 2 20 ? 24.573 -8.342 10.716 1.00 30.24 ? ? ? ? ? ? 20 VAL B O 1 +ATOM 1220 C CB . VAL B 2 20 ? 24.755 -11.347 9.561 1.00 25.72 ? ? ? ? ? ? 20 VAL B CB 1 +ATOM 1221 C CG1 . VAL B 2 20 ? 25.342 -12.548 8.855 1.00 31.75 ? ? ? ? ? ? 20 VAL B CG1 1 +ATOM 1222 C CG2 . VAL B 2 20 ? 24.305 -11.625 10.977 1.00 28.58 ? ? ? ? ? ? 20 VAL B CG2 1 +ATOM 1223 N N . ASP B 2 21 ? 26.640 -9.031 11.302 1.00 28.56 ? ? ? ? ? ? 21 ASP B N 1 +ATOM 1224 C CA . ASP B 2 21 ? 26.741 -8.103 12.442 1.00 29.72 ? ? ? ? ? ? 21 ASP B CA 1 +ATOM 1225 C C . ASP B 2 21 ? 26.572 -6.644 11.994 1.00 27.68 ? ? ? ? ? ? 21 ASP B C 1 +ATOM 1226 O O . ASP B 2 21 ? 25.767 -5.896 12.562 1.00 27.01 ? ? ? ? ? ? 21 ASP B O 1 +ATOM 1227 C CB . ASP B 2 21 ? 28.094 -8.301 13.159 1.00 48.44 ? ? ? ? ? ? 21 ASP B CB 1 +ATOM 1228 C CG . ASP B 2 21 ? 28.167 -9.714 13.727 1.00 58.57 ? ? ? ? ? ? 21 ASP B CG 1 +ATOM 1229 O OD1 . ASP B 2 21 ? 27.193 -10.151 14.354 1.00 56.65 ? ? ? ? ? ? 21 ASP B OD1 1 +ATOM 1230 O OD2 . ASP B 2 21 ? 29.215 -10.341 13.482 1.00 77.10 ? ? ? ? ? ? 21 ASP B OD2 1 +ATOM 1231 N N . GLU B 2 22 ? 27.399 -6.319 11.028 1.00 25.07 ? ? ? ? ? ? 22 GLU B N 1 +ATOM 1232 C CA . GLU B 2 22 ? 27.484 -4.989 10.436 1.00 23.04 ? ? ? ? ? ? 22 GLU B CA 1 +ATOM 1233 C C . GLU B 2 22 ? 26.246 -4.628 9.639 1.00 22.01 ? ? ? ? ? ? 22 GLU B C 1 +ATOM 1234 O O . GLU B 2 22 ? 25.714 -3.519 9.844 1.00 18.54 ? ? ? ? ? ? 22 GLU B O 1 +ATOM 1235 C CB . GLU B 2 22 ? 28.740 -4.878 9.616 1.00 41.05 ? ? ? ? ? ? 22 GLU B CB 1 +ATOM 1236 C CG . GLU B 2 22 ? 28.872 -4.075 8.343 1.00 63.99 ? ? ? ? ? ? 22 GLU B CG 1 +ATOM 1237 C CD . GLU B 2 22 ? 30.178 -4.297 7.614 1.00 81.13 ? ? ? ? ? ? 22 GLU B CD 1 +ATOM 1238 O OE1 . GLU B 2 22 ? 31.160 -4.227 8.392 1.00 87.20 ? ? ? ? ? ? 22 GLU B OE1 1 +ATOM 1239 O OE2 . GLU B 2 22 ? 30.264 -4.539 6.423 1.00 88.18 ? ? ? ? ? ? 22 GLU B OE2 1 +ATOM 1240 N N . VAL B 2 23 ? 25.766 -5.508 8.775 1.00 22.12 ? ? ? ? ? ? 23 VAL B N 1 +ATOM 1241 C CA . VAL B 2 23 ? 24.562 -5.231 7.968 1.00 20.75 ? ? ? ? ? ? 23 VAL B CA 1 +ATOM 1242 C C . VAL B 2 23 ? 23.317 -5.087 8.843 1.00 18.74 ? ? ? ? ? ? 23 VAL B C 1 +ATOM 1243 O O . VAL B 2 23 ? 22.443 -4.246 8.578 1.00 16.69 ? ? ? ? ? ? 23 VAL B O 1 +ATOM 1244 C CB . VAL B 2 23 ? 24.419 -6.242 6.824 1.00 22.72 ? ? ? ? ? ? 23 VAL B CB 1 +ATOM 1245 C CG1 . VAL B 2 23 ? 23.055 -6.186 6.141 1.00 22.57 ? ? ? ? ? ? 23 VAL B CG1 1 +ATOM 1246 C CG2 . VAL B 2 23 ? 25.530 -6.074 5.799 1.00 26.67 ? ? ? ? ? ? 23 VAL B CG2 1 +ATOM 1247 N N . GLY B 2 24 ? 23.248 -5.907 9.874 1.00 17.94 ? ? ? ? ? ? 24 GLY B N 1 +ATOM 1248 C CA . GLY B 2 24 ? 22.152 -5.901 10.834 1.00 15.78 ? ? ? ? ? ? 24 GLY B CA 1 +ATOM 1249 C C . GLY B 2 24 ? 22.021 -4.531 11.485 1.00 17.39 ? ? ? ? ? ? 24 GLY B C 1 +ATOM 1250 O O . GLY B 2 24 ? 20.905 -3.982 11.571 1.00 17.79 ? ? ? ? ? ? 24 GLY B O 1 +ATOM 1251 N N . GLY B 2 25 ? 23.138 -3.994 11.941 1.00 16.30 ? ? ? ? ? ? 25 GLY B N 1 +ATOM 1252 C CA . GLY B 2 25 ? 23.216 -2.682 12.597 1.00 12.79 ? ? ? ? ? ? 25 GLY B CA 1 +ATOM 1253 C C . GLY B 2 25 ? 22.868 -1.550 11.620 1.00 11.09 ? ? ? ? ? ? 25 GLY B C 1 +ATOM 1254 O O . GLY B 2 25 ? 22.143 -0.617 12.009 1.00 15.22 ? ? ? ? ? ? 25 GLY B O 1 +ATOM 1255 N N . GLU B 2 26 ? 23.333 -1.639 10.410 1.00 10.68 ? ? ? ? ? ? 26 GLU B N 1 +ATOM 1256 C CA . GLU B 2 26 ? 23.118 -0.679 9.338 1.00 12.56 ? ? ? ? ? ? 26 GLU B CA 1 +ATOM 1257 C C . GLU B 2 26 ? 21.659 -0.663 8.916 1.00 14.70 ? ? ? ? ? ? 26 GLU B C 1 +ATOM 1258 O O . GLU B 2 26 ? 21.052 0.401 8.756 1.00 15.63 ? ? ? ? ? ? 26 GLU B O 1 +ATOM 1259 C CB . GLU B 2 26 ? 23.941 -0.984 8.100 1.00 13.21 ? ? ? ? ? ? 26 GLU B CB 1 +ATOM 1260 C CG . GLU B 2 26 ? 25.177 -0.174 7.797 1.00 37.62 ? ? ? ? ? ? 26 GLU B CG 1 +ATOM 1261 C CD . GLU B 2 26 ? 25.093 0.937 6.804 1.00 47.85 ? ? ? ? ? ? 26 GLU B CD 1 +ATOM 1262 O OE1 . GLU B 2 26 ? 25.256 0.830 5.588 1.00 51.40 ? ? ? ? ? ? 26 GLU B OE1 1 +ATOM 1263 O OE2 . GLU B 2 26 ? 24.860 2.036 7.362 1.00 48.06 ? ? ? ? ? ? 26 GLU B OE2 1 +# diff --git a/testing/data/1hbb_pdbx_seq_one_letter_code-ins.cif b/testing/data/1hbb_pdbx_seq_one_letter_code-ins.cif new file mode 100644 index 000000000..41c47ecf2 --- /dev/null +++ b/testing/data/1hbb_pdbx_seq_one_letter_code-ins.cif @@ -0,0 +1,233 @@ +data_1HBB +# +loop_ +_entity_poly.entity_id +_entity_poly.type +_entity_poly.nstd_linkage +_entity_poly.nstd_monomer +_entity_poly.pdbx_seq_one_letter_code +_entity_poly.pdbx_strand_id +1 'polypeptide(L)' no no +;VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNAL +SALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR +; +A +# +loop_ +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.auth_seq_id +O OG . SER A 1 3 ? 15.226 19.253 6.158 3 +N N . PRO A 1 4 ? 15.482 22.408 4.967 4 +C CA . PRO A 1 4 ? 16.666 22.979 4.309 4 +C C . PRO A 1 4 ? 17.686 21.870 4.153 4 +O O . PRO A 1 4 ? 18.302 21.692 3.105 4 +C CB . PRO A 1 4 ? 17.127 24.101 5.240 4 +C CG . PRO A 1 4 ? 15.822 24.569 5.841 4 +C CD . PRO A 1 4 ? 15.090 23.241 6.116 4 +N N . ALA A 1 5 ? 17.783 21.099 5.227 5 +C CA . ALA A 1 5 ? 18.704 19.941 5.288 5 +C C . ALA A 1 5 ? 18.433 18.924 4.195 5 +O O . ALA A 1 5 ? 19.327 18.435 3.508 5 +C CB . ALA A 1 5 ? 18.545 19.336 6.677 5 +N N . ASP A 1 6 ? 17.164 18.558 4.042 6 +C CA . ASP A 1 6 ? 16.762 17.621 2.990 6 +C C . ASP A 1 6 ? 17.203 18.179 1.634 6 +O O . ASP A 1 6 ? 17.682 17.447 0.751 6 +C CB . ASP A 1 6 ? 15.221 17.443 2.959 6 +C CG . ASP A 1 6 ? 14.659 16.636 4.095 6 +O OD1 . ASP A 1 6 ? 15.304 15.686 4.574 6 +O OD2 . ASP A 1 6 ? 13.537 16.973 4.537 6 +N N . LYS A 1 7 ? 16.930 19.486 1.485 7 +C CA . LYS A 1 7 ? 17.230 20.147 0.181 7 +C C . LYS A 1 7 ? 18.697 20.097 -0.148 7 +O O . LYS A 1 7 ? 19.142 19.769 -1.264 7 +C CB . LYS A 1 7 ? 16.658 21.533 0.111 7 +C CG . LYS A 1 7 ? 15.126 21.608 0.162 7 +C CD . LYS A 1 7 ? 14.715 23.062 0.385 7 +C CE . LYS A 1 7 ? 13.239 23.292 0.519 7 +N NZ . LYS A 1 7 ? 12.961 24.677 1.001 7 +N N . THR A 1 8 ? 19.510 20.370 0.861 8 +C CA . THR A 1 8 ? 20.975 20.302 0.679 8 +C C . THR A 1 8 ? 21.411 18.899 0.305 8 +O O . THR A 1 8 ? 22.262 18.732 -0.582 8 +C CB . THR A 1 8 ? 21.665 20.739 2.043 8 +O OG1 . THR A 1 8 ? 21.263 22.125 2.225 8 +C CG2 . THR A 1 8 ? 23.170 20.513 2.049 8 +N N . ASN A 1 9 ? 20.824 17.931 1.014 9 +C CA . ASN A 1 9 ? 21.145 16.503 0.809 9 +C C . ASN A 1 9 ? 20.831 16.034 -0.603 9 +O O . ASN A 1 9 ? 21.601 15.311 -1.231 9 +C CB . ASN A 1 9 ? 20.445 15.614 1.839 9 +C CG . ASN A 1 9 ? 20.991 15.746 3.235 9 +O OD1 . ASN A 1 9 ? 20.348 15.285 4.183 9 +N ND2 . ASN A 1 9 ? 22.151 16.376 3.368 9 +N N . HIS A 1 20 ? 25.132 10.904 -15.253 10 +C CA . HIS A 1 20 ? 24.759 9.486 -15.198 10 +C C . HIS A 1 20 ? 23.274 9.318 -14.973 10 +O O . HIS A 1 20 ? 22.793 8.182 -15.063 10 +C CB . HIS A 1 20 ? 25.557 8.704 -14.133 10 +C CG . HIS A 1 20 ? 27.010 8.651 -14.521 10 +N ND1 . HIS A 1 20 ? 27.607 7.578 -15.126 10 +C CD2 . HIS A 1 20 ? 27.966 9.602 -14.397 10 +C CE1 . HIS A 1 20 ? 28.881 7.862 -15.349 10 +N NE2 . HIS A 1 20 ? 29.121 9.084 -14.925 10 +N N . ALA A 1 21 ? 22.602 10.417 -14.696 11 +C CA . ALA A 1 21 ? 21.151 10.400 -14.438 11 +C C . ALA A 1 21 ? 20.404 9.501 -15.407 11 +O O . ALA A 1 21 ? 19.592 8.645 -14.998 11 +C CB . ALA A 1 21 ? 20.599 11.824 -14.441 11 +N N . GLY A 1 22 ? 20.637 9.687 -16.689 12 +C CA . GLY A 1 22 ? 19.975 8.915 -17.737 12 +C C . GLY A 1 22 ? 20.122 7.416 -17.531 12 +O O . GLY A 1 22 ? 19.119 6.673 -17.514 12 +N N . GLU A 1 23 ? 21.363 6.991 -17.404 13 +C CA . GLU A 1 23 ? 21.708 5.569 -17.205 13 +C C . GLU A 1 23 ? 21.099 5.042 -15.925 13 +O O . GLU A 1 23 ? 20.581 3.908 -15.844 13 +C CB . GLU A 1 23 ? 23.204 5.371 -17.269 13 +C CG . GLU A 1 23 ? 23.972 4.606 -16.206 13 +C CD . GLU A 1 23 ? 25.476 4.738 -16.269 13 +O OE1 . GLU A 1 23 ? 26.071 5.601 -16.904 13 +O OE2 . GLU A 1 23 ? 26.052 3.852 -15.598 13 +N N . TYR A 1 24 ? 21.096 5.864 -14.898 14 +C CA . TYR A 1 24 ? 20.538 5.451 -13.603 14 +C C . TYR A 1 24 ? 19.017 5.354 -13.731 14 +O O . TYR A 1 24 ? 18.408 4.476 -13.112 14 +C CB . TYR A 1 24 ? 21.011 6.374 -12.494 14 +C CG . TYR A 1 24 ? 22.488 6.440 -12.180 14 +C CD1 . TYR A 1 24 ? 23.436 5.631 -12.789 14 +C CD2 . TYR A 1 24 ? 22.956 7.356 -11.220 14 +C CE1 . TYR A 1 24 ? 24.787 5.728 -12.476 14 +C CE2 . TYR A 1 24 ? 24.298 7.466 -10.889 14 +C CZ . TYR A 1 24 ? 25.218 6.647 -11.525 14 +O OH . TYR A 1 24 ? 26.565 6.717 -11.244 14 +N N . GLY A 1 25 ? 18.416 6.216 -14.520 15 +C CA . GLY A 1 25 ? 16.954 6.223 -14.726 15 +C C . GLY A 1 25 ? 16.546 4.919 -15.385 15 +O O . GLY A 1 25 ? 15.588 4.246 -14.965 15 +N N . ALA A 1 26 ? 17.310 4.551 -16.396 16 +C CA . ALA A 1 26 ? 17.079 3.297 -17.136 16 +C C . ALA A 1 26 ? 17.256 2.077 -16.236 16 +O O . ALA A 1 26 ? 16.454 1.106 -16.261 16 +C CB . ALA A 1 26 ? 17.962 3.245 -18.371 16 +N N . GLU A 1 27 ? 18.286 2.104 -15.411 17 +C CA . GLU A 1 27 ? 18.558 0.998 -14.490 17 +C C . GLU A 1 27 ? 17.431 0.848 -13.479 17 +O O . GLU A 1 27 ? 17.022 -0.272 -13.146 17 +C CB . GLU A 1 27 ? 19.857 1.177 -13.713 17 +C CG . GLU A 1 27 ? 20.200 0.062 -12.720 17 +C CD . GLU A 1 27 ? 21.496 0.240 -11.964 17 +O OE1 . GLU A 1 27 ? 22.383 0.725 -12.697 17 +O OE2 . GLU A 1 27 ? 21.660 -0.056 -10.794 17 +N N . ALA A 1 28 ? 16.943 1.974 -12.995 18 +C CA . ALA A 1 28 ? 15.831 1.957 -12.033 18 +C C . ALA A 1 28 ? 14.607 1.293 -12.670 18 +O O . ALA A 1 28 ? 13.911 0.512 -11.975 18 +C CB . ALA A 1 28 ? 15.502 3.332 -11.515 18 +N N . LEU A 1 29 ? 14.369 1.577 -13.937 19 +C CA . LEU A 1 29 ? 13.197 0.984 -14.645 19 +C C . LEU A 1 29 ? 13.380 -0.530 -14.730 19 +O O . LEU A 1 29 ? 12.474 -1.285 -14.347 19 +C CB . LEU A 1 29 ? 13.006 1.663 -15.991 19 +C CG . LEU A 1 29 ? 12.508 3.101 -16.021 19 +C CD1 . LEU A 1 29 ? 12.623 3.632 -17.445 19 +C CD2 . LEU A 1 29 ? 11.076 3.156 -15.533 19 +N N . GLU A 1 30 ? 14.538 -0.955 -15.207 30 +C CA . GLU A 1 30 ? 14.819 -2.407 -15.298 30 +C C . GLU A 1 30 ? 14.671 -3.106 -13.966 30 +O O . GLU A 1 30 ? 14.074 -4.191 -13.869 30 +C CB . GLU A 1 30 ? 16.199 -2.682 -15.821 30 +C CG . GLU A 1 30 ? 16.473 -3.999 -16.560 30 +C CD . GLU A 1 30 ? 17.767 -3.871 -17.347 30 +O OE1 . GLU A 1 30 ? 17.820 -3.249 -18.395 30 +O OE2 . GLU A 1 30 ? 18.702 -4.407 -16.734 30 +N N . ARG A 1 31 ? 15.209 -2.514 -12.895 31 +C CA . ARG A 1 31 ? 15.065 -3.131 -11.564 31 +C C . ARG A 1 31 ? 13.580 -3.250 -11.234 31 +O O . ARG A 1 31 ? 13.106 -4.226 -10.629 31 +C CB . ARG A 1 31 ? 15.808 -2.328 -10.487 31 +C CG . ARG A 1 31 ? 17.340 -2.395 -10.667 31 +C CD . ARG A 1 31 ? 18.019 -1.574 -9.618 31 +N NE . ARG A 1 31 ? 19.477 -1.649 -9.716 31 +C CZ . ARG A 1 31 ? 20.242 -2.599 -9.191 31 +N NH1 . ARG A 1 31 ? 19.728 -3.536 -8.391 31 +N NH2 . ARG A 1 31 ? 21.549 -2.616 -9.473 31 +N N . MET A 1 32 ? 12.813 -2.225 -11.590 32 +C CA . MET A 1 32 ? 11.367 -2.213 -11.299 32 +C C . MET A 1 32 ? 10.598 -3.298 -12.056 32 +O O . MET A 1 32 ? 9.703 -3.986 -11.510 32 +C CB . MET A 1 32 ? 10.794 -0.812 -11.538 32 +C CG . MET A 1 32 ? 9.331 -0.839 -11.126 32 +S SD . MET A 1 32 ? 8.582 0.705 -11.695 32 +C CE . MET A 1 32 ? 8.605 0.510 -13.472 32 +N N . PHE A 1 33 ? 10.932 -3.464 -13.325 33 +C CA . PHE A 1 33 ? 10.306 -4.458 -14.185 33 +C C . PHE A 1 33 ? 10.595 -5.861 -13.677 33 +O O . PHE A 1 33 ? 9.644 -6.673 -13.741 33 +C CB . PHE A 1 33 ? 10.618 -4.268 -15.660 33 +C CG . PHE A 1 33 ? 10.060 -2.993 -16.221 33 +C CD1 . PHE A 1 33 ? 8.800 -2.541 -15.824 33 +C CD2 . PHE A 1 33 ? 10.812 -2.254 -17.131 33 +C CE1 . PHE A 1 33 ? 8.271 -1.372 -16.327 33 +C CE2 . PHE A 1 33 ? 10.287 -1.055 -17.655 33 +C CZ . PHE A 1 33 ? 9.020 -0.625 -17.247 33 +N N . LEU A 1 34 ? 11.805 -6.081 -13.193 34 +C CA . LEU A 1 34 ? 12.234 -7.383 -12.675 34 +C C . LEU A 1 34 ? 11.685 -7.696 -11.296 34 +O O . LEU A 1 34 ? 11.257 -8.840 -11.035 34 +C CB . LEU A 1 34 ? 13.748 -7.559 -12.720 34 +C CG . LEU A 1 34 ? 14.491 -7.623 -14.030 34 +C CD1 . LEU A 1 34 ? 15.953 -8.003 -13.783 34 +C CD2 . LEU A 1 34 ? 13.859 -8.653 -14.964 34 +N N . SER A 1 35 ? 11.717 -6.733 -10.397 35 +C CA . SER A 1 35 ? 11.223 -6.961 -9.048 35 +C C . SER A 1 35 ? 9.718 -6.863 -8.895 35 +O O . SER A 1 35 ? 9.175 -7.552 -7.997 35 +C CB . SER A 1 35 ? 11.921 -6.013 -8.055 35 +O OG . SER A 1 35 ? 13.325 -6.227 -8.168 35 +N N . PHE A 1 36 ? 9.070 -6.024 -9.677 36 +C CA . PHE A 1 36 ? 7.616 -5.772 -9.572 36 +C C . PHE A 1 36 ? 7.021 -5.864 -10.971 36 +O O . PHE A 1 36 ? 6.747 -4.853 -11.628 36 +C CB . PHE A 1 36 ? 7.403 -4.396 -8.926 36 +C CG . PHE A 1 36 ? 8.193 -4.126 -7.672 36 +C CD1 . PHE A 1 36 ? 7.833 -4.691 -6.457 36 +C CD2 . PHE A 1 36 ? 9.315 -3.295 -7.709 36 +C CE1 . PHE A 1 36 ? 8.571 -4.463 -5.278 36 +C CE2 . PHE A 1 36 ? 10.061 -3.047 -6.564 36 +C CZ . PHE A 1 36 ? 9.703 -3.628 -5.348 36 +N N . PRO A 1 37 ? 6.843 -7.098 -11.415 37 +C CA . PRO A 1 37 ? 6.369 -7.401 -12.768 37 +C C . PRO A 1 37 ? 5.046 -6.793 -13.151 37 +O O . PRO A 1 37 ? 4.804 -6.645 -14.365 37 +C CB . PRO A 1 37 ? 6.333 -8.922 -12.860 37 +C CG . PRO A 1 37 ? 7.315 -9.365 -11.808 37 +C CD . PRO A 1 37 ? 7.174 -8.337 -10.676 37 +N N . THR A 1 38 ? 4.223 -6.489 -12.173 38 +C CA . THR A 1 38 ? 2.910 -5.881 -12.423 38 +C C . THR A 1 38 ? 3.064 -4.500 -13.027 38 +O O . THR A 1 38 ? 2.097 -4.023 -13.648 38 +C CB . THR A 1 38 ? 1.998 -5.880 -11.146 38 +O OG1 . THR A 1 38 ? 2.605 -4.967 -10.180 38 +C CG2 . THR A 1 38 ? 1.789 -7.265 -10.525 38 +N N . THR A 1 39 ? 4.211 -3.860 -12.881 39 +C CA . THR A 1 39 ? 4.430 -2.495 -13.430 39 +C C . THR A 1 39 ? 4.538 -2.525 -14.936 39 +O O . THR A 1 39 ? 4.356 -1.540 -15.673 39 +C CB . THR A 1 39 ? 5.666 -1.792 -12.732 39 +O OG1 . THR A 1 39 ? 6.849 -2.604 -13.036 39 +C CG2 . THR A 1 39 ? 5.467 -1.594 -11.227 39 +N N . LYS A 1 40 ? 4.819 -3.706 -15.459 40 +C CA . LYS A 1 40 ? 4.950 -3.931 -16.894 40 +C C . LYS A 1 40 ? 3.637 -3.711 -17.637 40 +O O . LYS A 1 40 ? 3.647 -3.387 -18.854 40 diff --git a/testing/data/1hbb_pdbx_seq_one_letter_code.cif b/testing/data/1hbb_pdbx_seq_one_letter_code.cif new file mode 100644 index 000000000..4755c5381 --- /dev/null +++ b/testing/data/1hbb_pdbx_seq_one_letter_code.cif @@ -0,0 +1,587 @@ +data_1HBB +# +loop_ +_entity_poly.entity_id +_entity_poly.type +_entity_poly.nstd_linkage +_entity_poly.nstd_monomer +_entity_poly.pdbx_seq_one_letter_code +_entity_poly.pdbx_seq_one_letter_code_can +_entity_poly.pdbx_strand_id +1 'polypeptide(L)' no no +;VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNAL +SALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR +; +;VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNAL +SALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR +; +A,C +2 'polypeptide(L)' no no +;VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDN +LKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH +; +;VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDN +LKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH +; +B,D +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.Cartn_x_esd +_atom_site.Cartn_y_esd +_atom_site.Cartn_z_esd +_atom_site.occupancy_esd +_atom_site.B_iso_or_equiv_esd +_atom_site.pdbx_formal_charge +_atom_site.auth_seq_id +_atom_site.auth_comp_id +_atom_site.auth_asym_id +_atom_site.auth_atom_id +_atom_site.pdbx_PDB_model_num +ATOM 21 O OG . SER A 1 3 ? 15.226 19.253 6.158 1.00 17.56 ? ? ? ? ? ? 3 SER A OG 1 +ATOM 22 N N . PRO A 1 4 ? 15.482 22.408 4.967 1.00 19.47 ? ? ? ? ? ? 4 PRO A N 1 +ATOM 23 C CA . PRO A 1 4 ? 16.666 22.979 4.309 1.00 17.26 ? ? ? ? ? ? 4 PRO A CA 1 +ATOM 24 C C . PRO A 1 4 ? 17.686 21.870 4.153 1.00 15.94 ? ? ? ? ? ? 4 PRO A C 1 +ATOM 25 O O . PRO A 1 4 ? 18.302 21.692 3.105 1.00 16.67 ? ? ? ? ? ? 4 PRO A O 1 +ATOM 26 C CB . PRO A 1 4 ? 17.127 24.101 5.240 1.00 17.21 ? ? ? ? ? ? 4 PRO A CB 1 +ATOM 27 C CG . PRO A 1 4 ? 15.822 24.569 5.841 1.00 17.33 ? ? ? ? ? ? 4 PRO A CG 1 +ATOM 28 C CD . PRO A 1 4 ? 15.090 23.241 6.116 1.00 19.62 ? ? ? ? ? ? 4 PRO A CD 1 +ATOM 29 N N . ALA A 1 5 ? 17.783 21.099 5.227 1.00 17.59 ? ? ? ? ? ? 5 ALA A N 1 +ATOM 30 C CA . ALA A 1 5 ? 18.704 19.941 5.288 1.00 16.08 ? ? ? ? ? ? 5 ALA A CA 1 +ATOM 31 C C . ALA A 1 5 ? 18.433 18.924 4.195 1.00 13.42 ? ? ? ? ? ? 5 ALA A C 1 +ATOM 32 O O . ALA A 1 5 ? 19.327 18.435 3.508 1.00 13.71 ? ? ? ? ? ? 5 ALA A O 1 +ATOM 33 C CB . ALA A 1 5 ? 18.545 19.336 6.677 1.00 23.14 ? ? ? ? ? ? 5 ALA A CB 1 +ATOM 34 N N . ASP A 1 6 ? 17.164 18.558 4.042 1.00 14.26 ? ? ? ? ? ? 6 ASP A N 1 +ATOM 35 C CA . ASP A 1 6 ? 16.762 17.621 2.990 1.00 13.33 ? ? ? ? ? ? 6 ASP A CA 1 +ATOM 36 C C . ASP A 1 6 ? 17.203 18.179 1.634 1.00 13.87 ? ? ? ? ? ? 6 ASP A C 1 +ATOM 37 O O . ASP A 1 6 ? 17.682 17.447 0.751 1.00 14.34 ? ? ? ? ? ? 6 ASP A O 1 +ATOM 38 C CB . ASP A 1 6 ? 15.221 17.443 2.959 1.00 15.02 ? ? ? ? ? ? 6 ASP A CB 1 +ATOM 39 C CG . ASP A 1 6 ? 14.659 16.636 4.095 1.00 14.54 ? ? ? ? ? ? 6 ASP A CG 1 +ATOM 40 O OD1 . ASP A 1 6 ? 15.304 15.686 4.574 1.00 21.33 ? ? ? ? ? ? 6 ASP A OD1 1 +ATOM 41 O OD2 . ASP A 1 6 ? 13.537 16.973 4.537 1.00 17.90 ? ? ? ? ? ? 6 ASP A OD2 1 +ATOM 42 N N . LYS A 1 7 ? 16.930 19.486 1.485 1.00 16.04 ? ? ? ? ? ? 7 LYS A N 1 +ATOM 43 C CA . LYS A 1 7 ? 17.230 20.147 0.181 1.00 13.90 ? ? ? ? ? ? 7 LYS A CA 1 +ATOM 44 C C . LYS A 1 7 ? 18.697 20.097 -0.148 1.00 12.41 ? ? ? ? ? ? 7 LYS A C 1 +ATOM 45 O O . LYS A 1 7 ? 19.142 19.769 -1.264 1.00 12.84 ? ? ? ? ? ? 7 LYS A O 1 +ATOM 46 C CB . LYS A 1 7 ? 16.658 21.533 0.111 1.00 15.72 ? ? ? ? ? ? 7 LYS A CB 1 +ATOM 47 C CG . LYS A 1 7 ? 15.126 21.608 0.162 1.00 14.98 ? ? ? ? ? ? 7 LYS A CG 1 +ATOM 48 C CD . LYS A 1 7 ? 14.715 23.062 0.385 1.00 28.79 ? ? ? ? ? ? 7 LYS A CD 1 +ATOM 49 C CE . LYS A 1 7 ? 13.239 23.292 0.519 1.00 42.39 ? ? ? ? ? ? 7 LYS A CE 1 +ATOM 50 N NZ . LYS A 1 7 ? 12.961 24.677 1.001 1.00 49.47 ? ? ? ? ? ? 7 LYS A NZ 1 +ATOM 51 N N . THR A 1 8 ? 19.510 20.370 0.861 1.00 14.33 ? ? ? ? ? ? 8 THR A N 1 +ATOM 52 C CA . THR A 1 8 ? 20.975 20.302 0.679 1.00 13.59 ? ? ? ? ? ? 8 THR A CA 1 +ATOM 53 C C . THR A 1 8 ? 21.411 18.899 0.305 1.00 12.01 ? ? ? ? ? ? 8 THR A C 1 +ATOM 54 O O . THR A 1 8 ? 22.262 18.732 -0.582 1.00 14.79 ? ? ? ? ? ? 8 THR A O 1 +ATOM 55 C CB . THR A 1 8 ? 21.665 20.739 2.043 1.00 21.53 ? ? ? ? ? ? 8 THR A CB 1 +ATOM 56 O OG1 . THR A 1 8 ? 21.263 22.125 2.225 1.00 25.38 ? ? ? ? ? ? 8 THR A OG1 1 +ATOM 57 C CG2 . THR A 1 8 ? 23.170 20.513 2.049 1.00 22.45 ? ? ? ? ? ? 8 THR A CG2 1 +ATOM 58 N N . ASN A 1 9 ? 20.824 17.931 1.014 1.00 13.02 ? ? ? ? ? ? 9 ASN A N 1 +ATOM 59 C CA . ASN A 1 9 ? 21.145 16.503 0.809 1.00 13.10 ? ? ? ? ? ? 9 ASN A CA 1 +ATOM 60 C C . ASN A 1 9 ? 20.831 16.034 -0.603 1.00 13.48 ? ? ? ? ? ? 9 ASN A C 1 +ATOM 61 O O . ASN A 1 9 ? 21.601 15.311 -1.231 1.00 12.75 ? ? ? ? ? ? 9 ASN A O 1 +ATOM 62 C CB . ASN A 1 9 ? 20.445 15.614 1.839 1.00 11.61 ? ? ? ? ? ? 9 ASN A CB 1 +ATOM 63 C CG . ASN A 1 9 ? 20.991 15.746 3.235 1.00 16.38 ? ? ? ? ? ? 9 ASN A CG 1 +ATOM 64 O OD1 . ASN A 1 9 ? 20.348 15.285 4.183 1.00 23.15 ? ? ? ? ? ? 9 ASN A OD1 1 +ATOM 65 N ND2 . ASN A 1 9 ? 22.151 16.376 3.368 1.00 17.68 ? ? ? ? ? ? 9 ASN A ND2 1 +ATOM 66 N N . VAL A 1 10 ? 19.634 16.450 -1.037 1.00 14.98 ? ? ? ? ? ? 10 VAL A N 1 +ATOM 67 C CA . VAL A 1 10 ? 19.176 16.058 -2.385 1.00 15.24 ? ? ? ? ? ? 10 VAL A CA 1 +ATOM 68 C C . VAL A 1 10 ? 19.993 16.689 -3.491 1.00 13.72 ? ? ? ? ? ? 10 VAL A C 1 +ATOM 69 O O . VAL A 1 10 ? 20.285 16.008 -4.489 1.00 15.74 ? ? ? ? ? ? 10 VAL A O 1 +ATOM 70 C CB . VAL A 1 10 ? 17.650 16.337 -2.517 1.00 18.76 ? ? ? ? ? ? 10 VAL A CB 1 +ATOM 71 C CG1 . VAL A 1 10 ? 17.214 16.215 -3.964 1.00 15.54 ? ? ? ? ? ? 10 VAL A CG1 1 +ATOM 72 C CG2 . VAL A 1 10 ? 16.859 15.468 -1.561 1.00 16.71 ? ? ? ? ? ? 10 VAL A CG2 1 +ATOM 73 N N . LYS A 1 11 ? 20.303 17.972 -3.340 1.00 17.06 ? ? ? ? ? ? 11 LYS A N 1 +ATOM 74 C CA . LYS A 1 11 ? 21.081 18.699 -4.381 1.00 17.51 ? ? ? ? ? ? 11 LYS A CA 1 +ATOM 75 C C . LYS A 1 11 ? 22.474 18.095 -4.474 1.00 18.95 ? ? ? ? ? ? 11 LYS A C 1 +ATOM 76 O O . LYS A 1 11 ? 23.069 17.902 -5.536 1.00 22.43 ? ? ? ? ? ? 11 LYS A O 1 +ATOM 77 C CB . LYS A 1 11 ? 21.175 20.180 -4.069 1.00 17.03 ? ? ? ? ? ? 11 LYS A CB 1 +ATOM 78 C CG . LYS A 1 11 ? 19.857 20.935 -3.999 1.00 24.87 ? ? ? ? ? ? 11 LYS A CG 1 +ATOM 79 C CD . LYS A 1 11 ? 19.917 22.329 -4.577 1.00 35.18 ? ? ? ? ? ? 11 LYS A CD 1 +ATOM 80 C CE . LYS A 1 11 ? 18.558 22.850 -5.012 1.00 40.16 ? ? ? ? ? ? 11 LYS A CE 1 +ATOM 81 N NZ . LYS A 1 11 ? 18.568 23.305 -6.429 1.00 31.94 ? ? ? ? ? ? 11 LYS A NZ 1 +ATOM 82 N N . ALA A 1 12 ? 22.985 17.772 -3.297 1.00 19.85 ? ? ? ? ? ? 12 ALA A N 1 +ATOM 83 C CA . ALA A 1 12 ? 24.316 17.167 -3.176 1.00 21.10 ? ? ? ? ? ? 12 ALA A CA 1 +ATOM 84 C C . ALA A 1 12 ? 24.356 15.801 -3.825 1.00 22.78 ? ? ? ? ? ? 12 ALA A C 1 +ATOM 85 O O . ALA A 1 12 ? 25.207 15.591 -4.725 1.00 26.25 ? ? ? ? ? ? 12 ALA A O 1 +ATOM 86 C CB . ALA A 1 12 ? 24.708 17.184 -1.712 1.00 22.42 ? ? ? ? ? ? 12 ALA A CB 1 +ATOM 87 N N . ALA A 1 13 ? 23.488 14.886 -3.434 1.00 21.92 ? ? ? ? ? ? 13 ALA A N 1 +ATOM 88 C CA . ALA A 1 13 ? 23.458 13.522 -4.014 1.00 20.25 ? ? ? ? ? ? 13 ALA A CA 1 +ATOM 89 C C . ALA A 1 13 ? 23.134 13.553 -5.498 1.00 21.10 ? ? ? ? ? ? 13 ALA A C 1 +ATOM 90 O O . ALA A 1 13 ? 23.820 12.872 -6.279 1.00 18.37 ? ? ? ? ? ? 13 ALA A O 1 +ATOM 91 C CB . ALA A 1 13 ? 22.520 12.639 -3.219 1.00 18.14 ? ? ? ? ? ? 13 ALA A CB 1 +ATOM 92 N N . TRP A 1 14 ? 22.124 14.335 -5.878 1.00 21.56 ? ? ? ? ? ? 14 TRP A N 1 +ATOM 93 C CA . TRP A 1 14 ? 21.749 14.460 -7.296 1.00 22.41 ? ? ? ? ? ? 14 TRP A CA 1 +ATOM 94 C C . TRP A 1 14 ? 22.901 15.111 -8.057 1.00 23.47 ? ? ? ? ? ? 14 TRP A C 1 +ATOM 95 O O . TRP A 1 14 ? 23.203 14.764 -9.216 1.00 23.11 ? ? ? ? ? ? 14 TRP A O 1 +ATOM 96 C CB . TRP A 1 14 ? 20.386 15.157 -7.504 1.00 26.63 ? ? ? ? ? ? 14 TRP A CB 1 +ATOM 97 C CG . TRP A 1 14 ? 19.840 14.816 -8.862 1.00 24.21 ? ? ? ? ? ? 14 TRP A CG 1 +ATOM 98 C CD1 . TRP A 1 14 ? 19.918 15.559 -9.999 1.00 27.73 ? ? ? ? ? ? 14 TRP A CD1 1 +ATOM 99 C CD2 . TRP A 1 14 ? 19.186 13.591 -9.229 1.00 25.26 ? ? ? ? ? ? 14 TRP A CD2 1 +ATOM 100 N NE1 . TRP A 1 14 ? 19.344 14.881 -11.055 1.00 21.50 ? ? ? ? ? ? 14 TRP A NE1 1 +ATOM 101 C CE2 . TRP A 1 14 ? 18.891 13.673 -10.606 1.00 25.61 ? ? ? ? ? ? 14 TRP A CE2 1 +ATOM 102 C CE3 . TRP A 1 14 ? 18.807 12.453 -8.522 1.00 32.79 ? ? ? ? ? ? 14 TRP A CE3 1 +ATOM 103 C CZ2 . TRP A 1 14 ? 18.256 12.645 -11.291 1.00 26.49 ? ? ? ? ? ? 14 TRP A CZ2 1 +ATOM 104 C CZ3 . TRP A 1 14 ? 18.170 11.422 -9.195 1.00 26.41 ? ? ? ? ? ? 14 TRP A CZ3 1 +ATOM 105 C CH2 . TRP A 1 14 ? 17.907 11.517 -10.560 1.00 32.64 ? ? ? ? ? ? 14 TRP A CH2 1 +ATOM 106 N N . GLY A 1 15 ? 23.594 16.028 -7.384 1.00 23.39 ? ? ? ? ? ? 15 GLY A N 1 +ATOM 107 C CA . GLY A 1 15 ? 24.754 16.705 -7.981 1.00 22.51 ? ? ? ? ? ? 15 GLY A CA 1 +ATOM 108 C C . GLY A 1 15 ? 25.751 15.675 -8.485 1.00 23.84 ? ? ? ? ? ? 15 GLY A C 1 +ATOM 109 O O . GLY A 1 15 ? 26.313 15.770 -9.594 1.00 27.89 ? ? ? ? ? ? 15 GLY A O 1 +ATOM 110 N N . LYS A 1 16 ? 25.972 14.663 -7.672 1.00 24.81 ? ? ? ? ? ? 16 LYS A N 1 +ATOM 111 C CA . LYS A 1 16 ? 26.915 13.570 -7.944 1.00 24.74 ? ? ? ? ? ? 16 LYS A CA 1 +ATOM 112 C C . LYS A 1 16 ? 26.441 12.651 -9.044 1.00 26.23 ? ? ? ? ? ? 16 LYS A C 1 +ATOM 113 O O . LYS A 1 16 ? 27.260 12.057 -9.777 1.00 29.21 ? ? ? ? ? ? 16 LYS A O 1 +ATOM 114 C CB . LYS A 1 16 ? 27.252 12.777 -6.687 1.00 27.54 ? ? ? ? ? ? 16 LYS A CB 1 +ATOM 115 C CG . LYS A 1 16 ? 28.012 13.603 -5.633 1.00 40.82 ? ? ? ? ? ? 16 LYS A CG 1 +ATOM 116 C CD . LYS A 1 16 ? 29.429 13.895 -6.099 1.00 48.03 ? ? ? ? ? ? 16 LYS A CD 1 +ATOM 117 C CE . LYS A 1 16 ? 30.308 12.662 -6.054 1.00 62.93 ? ? ? ? ? ? 16 LYS A CE 1 +ATOM 118 N NZ . LYS A 1 16 ? 30.093 11.795 -7.242 1.00 69.86 ? ? ? ? ? ? 16 LYS A NZ 1 +ATOM 119 N N . VAL A 1 17 ? 25.135 12.525 -9.176 1.00 28.19 ? ? ? ? ? ? 17 VAL A N 1 +ATOM 120 C CA . VAL A 1 17 ? 24.561 11.684 -10.254 1.00 29.11 ? ? ? ? ? ? 17 VAL A CA 1 +ATOM 121 C C . VAL A 1 17 ? 25.065 12.263 -11.582 1.00 31.13 ? ? ? ? ? ? 17 VAL A C 1 +ATOM 122 O O . VAL A 1 17 ? 25.529 11.535 -12.470 1.00 31.39 ? ? ? ? ? ? 17 VAL A O 1 +ATOM 123 C CB . VAL A 1 17 ? 23.038 11.647 -10.129 1.00 22.72 ? ? ? ? ? ? 17 VAL A CB 1 +ATOM 124 C CG1 . VAL A 1 17 ? 22.396 11.119 -11.399 1.00 27.16 ? ? ? ? ? ? 17 VAL A CG1 1 +ATOM 125 C CG2 . VAL A 1 17 ? 22.608 10.873 -8.893 1.00 24.30 ? ? ? ? ? ? 17 VAL A CG2 1 +ATOM 126 N N . GLY A 1 18 ? 24.987 13.582 -11.652 1.00 32.18 ? ? ? ? ? ? 18 GLY A N 1 +ATOM 127 C CA . GLY A 1 18 ? 25.444 14.353 -12.807 1.00 30.76 ? ? ? ? ? ? 18 GLY A CA 1 +ATOM 128 C C . GLY A 1 18 ? 24.909 13.765 -14.114 1.00 32.12 ? ? ? ? ? ? 18 GLY A C 1 +ATOM 129 O O . GLY A 1 18 ? 23.705 13.568 -14.332 1.00 32.34 ? ? ? ? ? ? 18 GLY A O 1 +ATOM 130 N N . ALA A 1 19 ? 25.852 13.485 -14.979 1.00 31.36 ? ? ? ? ? ? 19 ALA A N 1 +ATOM 131 C CA . ALA A 1 19 ? 25.729 12.962 -16.318 1.00 32.42 ? ? ? ? ? ? 19 ALA A CA 1 +ATOM 132 C C . ALA A 1 19 ? 25.287 11.510 -16.414 1.00 31.17 ? ? ? ? ? ? 19 ALA A C 1 +ATOM 133 O O . ALA A 1 19 ? 25.148 10.969 -17.531 1.00 30.73 ? ? ? ? ? ? 19 ALA A O 1 +ATOM 134 C CB . ALA A 1 19 ? 27.127 13.059 -16.988 1.00 41.83 ? ? ? ? ? ? 19 ALA A CB 1 +ATOM 135 N N . HIS A 1 20 ? 25.132 10.904 -15.253 1.00 30.34 ? ? ? ? ? ? 20 HIS A N 1 +ATOM 136 C CA . HIS A 1 20 ? 24.759 9.486 -15.198 1.00 28.13 ? ? ? ? ? ? 20 HIS A CA 1 +ATOM 137 C C . HIS A 1 20 ? 23.274 9.318 -14.973 1.00 27.48 ? ? ? ? ? ? 20 HIS A C 1 +ATOM 138 O O . HIS A 1 20 ? 22.793 8.182 -15.063 1.00 25.37 ? ? ? ? ? ? 20 HIS A O 1 +ATOM 139 C CB . HIS A 1 20 ? 25.557 8.704 -14.133 1.00 31.72 ? ? ? ? ? ? 20 HIS A CB 1 +ATOM 140 C CG . HIS A 1 20 ? 27.010 8.651 -14.521 1.00 45.96 ? ? ? ? ? ? 20 HIS A CG 1 +ATOM 141 N ND1 . HIS A 1 20 ? 27.607 7.578 -15.126 1.00 52.92 ? ? ? ? ? ? 20 HIS A ND1 1 +ATOM 142 C CD2 . HIS A 1 20 ? 27.966 9.602 -14.397 1.00 52.83 ? ? ? ? ? ? 20 HIS A CD2 1 +ATOM 143 C CE1 . HIS A 1 20 ? 28.881 7.862 -15.349 1.00 58.98 ? ? ? ? ? ? 20 HIS A CE1 1 +ATOM 144 N NE2 . HIS A 1 20 ? 29.121 9.084 -14.925 1.00 59.22 ? ? ? ? ? ? 20 HIS A NE2 1 +ATOM 145 N N . ALA A 1 21 ? 22.602 10.417 -14.696 1.00 26.29 ? ? ? ? ? ? 21 ALA A N 1 +ATOM 146 C CA . ALA A 1 21 ? 21.151 10.400 -14.438 1.00 25.26 ? ? ? ? ? ? 21 ALA A CA 1 +ATOM 147 C C . ALA A 1 21 ? 20.404 9.501 -15.407 1.00 24.31 ? ? ? ? ? ? 21 ALA A C 1 +ATOM 148 O O . ALA A 1 21 ? 19.592 8.645 -14.998 1.00 25.42 ? ? ? ? ? ? 21 ALA A O 1 +ATOM 149 C CB . ALA A 1 21 ? 20.599 11.824 -14.441 1.00 32.64 ? ? ? ? ? ? 21 ALA A CB 1 +ATOM 150 N N . GLY A 1 22 ? 20.637 9.687 -16.689 1.00 23.13 ? ? ? ? ? ? 22 GLY A N 1 +ATOM 151 C CA . GLY A 1 22 ? 19.975 8.915 -17.737 1.00 22.72 ? ? ? ? ? ? 22 GLY A CA 1 +ATOM 152 C C . GLY A 1 22 ? 20.122 7.416 -17.531 1.00 24.04 ? ? ? ? ? ? 22 GLY A C 1 +ATOM 153 O O . GLY A 1 22 ? 19.119 6.673 -17.514 1.00 25.07 ? ? ? ? ? ? 22 GLY A O 1 +ATOM 154 N N . GLU A 1 23 ? 21.363 6.991 -17.404 1.00 23.41 ? ? ? ? ? ? 23 GLU A N 1 +ATOM 155 C CA . GLU A 1 23 ? 21.708 5.569 -17.205 1.00 22.43 ? ? ? ? ? ? 23 GLU A CA 1 +ATOM 156 C C . GLU A 1 23 ? 21.099 5.042 -15.925 1.00 18.73 ? ? ? ? ? ? 23 GLU A C 1 +ATOM 157 O O . GLU A 1 23 ? 20.581 3.908 -15.844 1.00 21.52 ? ? ? ? ? ? 23 GLU A O 1 +ATOM 158 C CB . GLU A 1 23 ? 23.204 5.371 -17.269 1.00 26.47 ? ? ? ? ? ? 23 GLU A CB 1 +ATOM 159 C CG . GLU A 1 23 ? 23.972 4.606 -16.206 1.00 49.86 ? ? ? ? ? ? 23 GLU A CG 1 +ATOM 160 C CD . GLU A 1 23 ? 25.476 4.738 -16.269 1.00 60.62 ? ? ? ? ? ? 23 GLU A CD 1 +ATOM 161 O OE1 . GLU A 1 23 ? 26.071 5.601 -16.904 1.00 62.12 ? ? ? ? ? ? 23 GLU A OE1 1 +ATOM 162 O OE2 . GLU A 1 23 ? 26.052 3.852 -15.598 1.00 59.26 ? ? ? ? ? ? 23 GLU A OE2 1 +ATOM 163 N N . TYR A 1 24 ? 21.096 5.864 -14.898 1.00 16.71 ? ? ? ? ? ? 24 TYR A N 1 +ATOM 164 C CA . TYR A 1 24 ? 20.538 5.451 -13.603 1.00 17.25 ? ? ? ? ? ? 24 TYR A CA 1 +ATOM 165 C C . TYR A 1 24 ? 19.017 5.354 -13.731 1.00 18.48 ? ? ? ? ? ? 24 TYR A C 1 +ATOM 166 O O . TYR A 1 24 ? 18.408 4.476 -13.112 1.00 18.70 ? ? ? ? ? ? 24 TYR A O 1 +ATOM 167 C CB . TYR A 1 24 ? 21.011 6.374 -12.494 1.00 20.69 ? ? ? ? ? ? 24 TYR A CB 1 +ATOM 168 C CG . TYR A 1 24 ? 22.488 6.440 -12.180 1.00 16.69 ? ? ? ? ? ? 24 TYR A CG 1 +ATOM 169 C CD1 . TYR A 1 24 ? 23.436 5.631 -12.789 1.00 22.76 ? ? ? ? ? ? 24 TYR A CD1 1 +ATOM 170 C CD2 . TYR A 1 24 ? 22.956 7.356 -11.220 1.00 16.72 ? ? ? ? ? ? 24 TYR A CD2 1 +ATOM 171 C CE1 . TYR A 1 24 ? 24.787 5.728 -12.476 1.00 27.59 ? ? ? ? ? ? 24 TYR A CE1 1 +ATOM 172 C CE2 . TYR A 1 24 ? 24.298 7.466 -10.889 1.00 18.04 ? ? ? ? ? ? 24 TYR A CE2 1 +ATOM 173 C CZ . TYR A 1 24 ? 25.218 6.647 -11.525 1.00 26.84 ? ? ? ? ? ? 24 TYR A CZ 1 +ATOM 174 O OH . TYR A 1 24 ? 26.565 6.717 -11.244 1.00 28.50 ? ? ? ? ? ? 24 TYR A OH 1 +ATOM 175 N N . GLY A 1 25 ? 18.416 6.216 -14.520 1.00 14.83 ? ? ? ? ? ? 25 GLY A N 1 +ATOM 176 C CA . GLY A 1 25 ? 16.954 6.223 -14.726 1.00 15.27 ? ? ? ? ? ? 25 GLY A CA 1 +ATOM 177 C C . GLY A 1 25 ? 16.546 4.919 -15.385 1.00 14.93 ? ? ? ? ? ? 25 GLY A C 1 +ATOM 178 O O . GLY A 1 25 ? 15.588 4.246 -14.965 1.00 16.82 ? ? ? ? ? ? 25 GLY A O 1 +ATOM 179 N N . ALA A 1 26 ? 17.310 4.551 -16.396 1.00 17.01 ? ? ? ? ? ? 26 ALA A N 1 +ATOM 180 C CA . ALA A 1 26 ? 17.079 3.297 -17.136 1.00 18.58 ? ? ? ? ? ? 26 ALA A CA 1 +ATOM 181 C C . ALA A 1 26 ? 17.256 2.077 -16.236 1.00 19.41 ? ? ? ? ? ? 26 ALA A C 1 +ATOM 182 O O . ALA A 1 26 ? 16.454 1.106 -16.261 1.00 19.39 ? ? ? ? ? ? 26 ALA A O 1 +ATOM 183 C CB . ALA A 1 26 ? 17.962 3.245 -18.371 1.00 17.30 ? ? ? ? ? ? 26 ALA A CB 1 +ATOM 184 N N . GLU A 1 27 ? 18.286 2.104 -15.411 1.00 18.29 ? ? ? ? ? ? 27 GLU A N 1 +ATOM 185 C CA . GLU A 1 27 ? 18.558 0.998 -14.490 1.00 16.28 ? ? ? ? ? ? 27 GLU A CA 1 +ATOM 186 C C . GLU A 1 27 ? 17.431 0.848 -13.479 1.00 14.94 ? ? ? ? ? ? 27 GLU A C 1 +ATOM 187 O O . GLU A 1 27 ? 17.022 -0.272 -13.146 1.00 14.07 ? ? ? ? ? ? 27 GLU A O 1 +ATOM 188 C CB . GLU A 1 27 ? 19.857 1.177 -13.713 1.00 17.21 ? ? ? ? ? ? 27 GLU A CB 1 +ATOM 189 C CG . GLU A 1 27 ? 20.200 0.062 -12.720 1.00 22.24 ? ? ? ? ? ? 27 GLU A CG 1 +ATOM 190 C CD . GLU A 1 27 ? 21.496 0.240 -11.964 1.00 20.19 ? ? ? ? ? ? 27 GLU A CD 1 +ATOM 191 O OE1 . GLU A 1 27 ? 22.383 0.725 -12.697 1.00 20.46 ? ? ? ? ? ? 27 GLU A OE1 1 +ATOM 192 O OE2 . GLU A 1 27 ? 21.660 -0.056 -10.794 1.00 22.70 ? ? ? ? ? ? 27 GLU A OE2 1 +ATOM 193 N N . ALA A 1 28 ? 16.943 1.974 -12.995 1.00 13.48 ? ? ? ? ? ? 28 ALA A N 1 +ATOM 194 C CA . ALA A 1 28 ? 15.831 1.957 -12.033 1.00 14.60 ? ? ? ? ? ? 28 ALA A CA 1 +ATOM 195 C C . ALA A 1 28 ? 14.607 1.293 -12.670 1.00 15.87 ? ? ? ? ? ? 28 ALA A C 1 +ATOM 196 O O . ALA A 1 28 ? 13.911 0.512 -11.975 1.00 15.50 ? ? ? ? ? ? 28 ALA A O 1 +ATOM 197 C CB . ALA A 1 28 ? 15.502 3.332 -11.515 1.00 9.55 ? ? ? ? ? ? 28 ALA A CB 1 +ATOM 198 N N . LEU A 1 29 ? 14.369 1.577 -13.937 1.00 17.11 ? ? ? ? ? ? 29 LEU A N 1 +ATOM 199 C CA . LEU A 1 29 ? 13.197 0.984 -14.645 1.00 17.32 ? ? ? ? ? ? 29 LEU A CA 1 +ATOM 200 C C . LEU A 1 29 ? 13.380 -0.530 -14.730 1.00 16.62 ? ? ? ? ? ? 29 LEU A C 1 +ATOM 201 O O . LEU A 1 29 ? 12.474 -1.285 -14.347 1.00 17.16 ? ? ? ? ? ? 29 LEU A O 1 +ATOM 202 C CB . LEU A 1 29 ? 13.006 1.663 -15.991 1.00 14.87 ? ? ? ? ? ? 29 LEU A CB 1 +ATOM 203 C CG . LEU A 1 29 ? 12.508 3.101 -16.021 1.00 15.40 ? ? ? ? ? ? 29 LEU A CG 1 +ATOM 204 C CD1 . LEU A 1 29 ? 12.623 3.632 -17.445 1.00 18.72 ? ? ? ? ? ? 29 LEU A CD1 1 +ATOM 205 C CD2 . LEU A 1 29 ? 11.076 3.156 -15.533 1.00 15.35 ? ? ? ? ? ? 29 LEU A CD2 1 +ATOM 206 N N . GLU A 1 30 ? 14.538 -0.955 -15.207 1.00 16.68 ? ? ? ? ? ? 30 GLU A N 1 +ATOM 207 C CA . GLU A 1 30 ? 14.819 -2.407 -15.298 1.00 16.66 ? ? ? ? ? ? 30 GLU A CA 1 +ATOM 208 C C . GLU A 1 30 ? 14.671 -3.106 -13.966 1.00 16.81 ? ? ? ? ? ? 30 GLU A C 1 +ATOM 209 O O . GLU A 1 30 ? 14.074 -4.191 -13.869 1.00 17.30 ? ? ? ? ? ? 30 GLU A O 1 +ATOM 210 C CB . GLU A 1 30 ? 16.199 -2.682 -15.821 1.00 18.49 ? ? ? ? ? ? 30 GLU A CB 1 +ATOM 211 C CG . GLU A 1 30 ? 16.473 -3.999 -16.560 1.00 45.76 ? ? ? ? ? ? 30 GLU A CG 1 +ATOM 212 C CD . GLU A 1 30 ? 17.767 -3.871 -17.347 1.00 54.97 ? ? ? ? ? ? 30 GLU A CD 1 +ATOM 213 O OE1 . GLU A 1 30 ? 17.820 -3.249 -18.395 1.00 66.05 ? ? ? ? ? ? 30 GLU A OE1 1 +ATOM 214 O OE2 . GLU A 1 30 ? 18.702 -4.407 -16.734 1.00 54.03 ? ? ? ? ? ? 30 GLU A OE2 1 +ATOM 215 N N . ARG A 1 31 ? 15.209 -2.514 -12.895 1.00 16.87 ? ? ? ? ? ? 31 ARG A N 1 +ATOM 216 C CA . ARG A 1 31 ? 15.065 -3.131 -11.564 1.00 13.65 ? ? ? ? ? ? 31 ARG A CA 1 +ATOM 217 C C . ARG A 1 31 ? 13.580 -3.250 -11.234 1.00 15.77 ? ? ? ? ? ? 31 ARG A C 1 +ATOM 218 O O . ARG A 1 31 ? 13.106 -4.226 -10.629 1.00 15.42 ? ? ? ? ? ? 31 ARG A O 1 +ATOM 219 C CB . ARG A 1 31 ? 15.808 -2.328 -10.487 1.00 11.28 ? ? ? ? ? ? 31 ARG A CB 1 +ATOM 220 C CG . ARG A 1 31 ? 17.340 -2.395 -10.667 1.00 12.39 ? ? ? ? ? ? 31 ARG A CG 1 +ATOM 221 C CD . ARG A 1 31 ? 18.019 -1.574 -9.618 1.00 19.55 ? ? ? ? ? ? 31 ARG A CD 1 +ATOM 222 N NE . ARG A 1 31 ? 19.477 -1.649 -9.716 1.00 22.26 ? ? ? ? ? ? 31 ARG A NE 1 +ATOM 223 C CZ . ARG A 1 31 ? 20.242 -2.599 -9.191 1.00 16.92 ? ? ? ? ? ? 31 ARG A CZ 1 +ATOM 224 N NH1 . ARG A 1 31 ? 19.728 -3.536 -8.391 1.00 20.87 ? ? ? ? ? ? 31 ARG A NH1 1 +ATOM 225 N NH2 . ARG A 1 31 ? 21.549 -2.616 -9.473 1.00 16.00 ? ? ? ? ? ? 31 ARG A NH2 1 +ATOM 226 N N . MET A 1 32 ? 12.813 -2.225 -11.590 1.00 14.84 ? ? ? ? ? ? 32 MET A N 1 +ATOM 227 C CA . MET A 1 32 ? 11.367 -2.213 -11.299 1.00 16.19 ? ? ? ? ? ? 32 MET A CA 1 +ATOM 228 C C . MET A 1 32 ? 10.598 -3.298 -12.056 1.00 16.79 ? ? ? ? ? ? 32 MET A C 1 +ATOM 229 O O . MET A 1 32 ? 9.703 -3.986 -11.510 1.00 18.01 ? ? ? ? ? ? 32 MET A O 1 +ATOM 230 C CB . MET A 1 32 ? 10.794 -0.812 -11.538 1.00 13.10 ? ? ? ? ? ? 32 MET A CB 1 +ATOM 231 C CG . MET A 1 32 ? 9.331 -0.839 -11.126 1.00 16.54 ? ? ? ? ? ? 32 MET A CG 1 +ATOM 232 S SD . MET A 1 32 ? 8.582 0.705 -11.695 1.00 20.97 ? ? ? ? ? ? 32 MET A SD 1 +ATOM 233 C CE . MET A 1 32 ? 8.605 0.510 -13.472 1.00 16.13 ? ? ? ? ? ? 32 MET A CE 1 +ATOM 234 N N . PHE A 1 33 ? 10.932 -3.464 -13.325 1.00 15.87 ? ? ? ? ? ? 33 PHE A N 1 +ATOM 235 C CA . PHE A 1 33 ? 10.306 -4.458 -14.185 1.00 16.04 ? ? ? ? ? ? 33 PHE A CA 1 +ATOM 236 C C . PHE A 1 33 ? 10.595 -5.861 -13.677 1.00 17.84 ? ? ? ? ? ? 33 PHE A C 1 +ATOM 237 O O . PHE A 1 33 ? 9.644 -6.673 -13.741 1.00 16.73 ? ? ? ? ? ? 33 PHE A O 1 +ATOM 238 C CB . PHE A 1 33 ? 10.618 -4.268 -15.660 1.00 11.15 ? ? ? ? ? ? 33 PHE A CB 1 +ATOM 239 C CG . PHE A 1 33 ? 10.060 -2.993 -16.221 1.00 14.44 ? ? ? ? ? ? 33 PHE A CG 1 +ATOM 240 C CD1 . PHE A 1 33 ? 8.800 -2.541 -15.824 1.00 14.73 ? ? ? ? ? ? 33 PHE A CD1 1 +ATOM 241 C CD2 . PHE A 1 33 ? 10.812 -2.254 -17.131 1.00 14.08 ? ? ? ? ? ? 33 PHE A CD2 1 +ATOM 242 C CE1 . PHE A 1 33 ? 8.271 -1.372 -16.327 1.00 16.86 ? ? ? ? ? ? 33 PHE A CE1 1 +ATOM 243 C CE2 . PHE A 1 33 ? 10.287 -1.055 -17.655 1.00 15.00 ? ? ? ? ? ? 33 PHE A CE2 1 +ATOM 244 C CZ . PHE A 1 33 ? 9.020 -0.625 -17.247 1.00 12.76 ? ? ? ? ? ? 33 PHE A CZ 1 +ATOM 245 N N . LEU A 1 34 ? 11.805 -6.081 -13.193 1.00 16.09 ? ? ? ? ? ? 34 LEU A N 1 +ATOM 246 C CA . LEU A 1 34 ? 12.234 -7.383 -12.675 1.00 15.00 ? ? ? ? ? ? 34 LEU A CA 1 +ATOM 247 C C . LEU A 1 34 ? 11.685 -7.696 -11.296 1.00 15.11 ? ? ? ? ? ? 34 LEU A C 1 +ATOM 248 O O . LEU A 1 34 ? 11.257 -8.840 -11.035 1.00 16.55 ? ? ? ? ? ? 34 LEU A O 1 +ATOM 249 C CB . LEU A 1 34 ? 13.748 -7.559 -12.720 1.00 15.84 ? ? ? ? ? ? 34 LEU A CB 1 +ATOM 250 C CG . LEU A 1 34 ? 14.491 -7.623 -14.030 1.00 20.19 ? ? ? ? ? ? 34 LEU A CG 1 +ATOM 251 C CD1 . LEU A 1 34 ? 15.953 -8.003 -13.783 1.00 24.69 ? ? ? ? ? ? 34 LEU A CD1 1 +ATOM 252 C CD2 . LEU A 1 34 ? 13.859 -8.653 -14.964 1.00 18.30 ? ? ? ? ? ? 34 LEU A CD2 1 +ATOM 253 N N . SER A 1 35 ? 11.717 -6.733 -10.397 1.00 13.14 ? ? ? ? ? ? 35 SER A N 1 +ATOM 254 C CA . SER A 1 35 ? 11.223 -6.961 -9.048 1.00 14.76 ? ? ? ? ? ? 35 SER A CA 1 +ATOM 255 C C . SER A 1 35 ? 9.718 -6.863 -8.895 1.00 14.95 ? ? ? ? ? ? 35 SER A C 1 +ATOM 256 O O . SER A 1 35 ? 9.175 -7.552 -7.997 1.00 16.00 ? ? ? ? ? ? 35 SER A O 1 +ATOM 257 C CB . SER A 1 35 ? 11.921 -6.013 -8.055 1.00 18.20 ? ? ? ? ? ? 35 SER A CB 1 +ATOM 258 O OG . SER A 1 35 ? 13.325 -6.227 -8.168 1.00 27.97 ? ? ? ? ? ? 35 SER A OG 1 +ATOM 259 N N . PHE A 1 36 ? 9.070 -6.024 -9.677 1.00 13.67 ? ? ? ? ? ? 36 PHE A N 1 +ATOM 260 C CA . PHE A 1 36 ? 7.616 -5.772 -9.572 1.00 12.13 ? ? ? ? ? ? 36 PHE A CA 1 +ATOM 261 C C . PHE A 1 36 ? 7.021 -5.864 -10.971 1.00 13.68 ? ? ? ? ? ? 36 PHE A C 1 +ATOM 262 O O . PHE A 1 36 ? 6.747 -4.853 -11.628 1.00 14.45 ? ? ? ? ? ? 36 PHE A O 1 +ATOM 263 C CB . PHE A 1 36 ? 7.403 -4.396 -8.926 1.00 10.61 ? ? ? ? ? ? 36 PHE A CB 1 +ATOM 264 C CG . PHE A 1 36 ? 8.193 -4.126 -7.672 1.00 14.10 ? ? ? ? ? ? 36 PHE A CG 1 +ATOM 265 C CD1 . PHE A 1 36 ? 7.833 -4.691 -6.457 1.00 16.43 ? ? ? ? ? ? 36 PHE A CD1 1 +ATOM 266 C CD2 . PHE A 1 36 ? 9.315 -3.295 -7.709 1.00 16.49 ? ? ? ? ? ? 36 PHE A CD2 1 +ATOM 267 C CE1 . PHE A 1 36 ? 8.571 -4.463 -5.278 1.00 16.27 ? ? ? ? ? ? 36 PHE A CE1 1 +ATOM 268 C CE2 . PHE A 1 36 ? 10.061 -3.047 -6.564 1.00 14.86 ? ? ? ? ? ? 36 PHE A CE2 1 +ATOM 269 C CZ . PHE A 1 36 ? 9.703 -3.628 -5.348 1.00 17.25 ? ? ? ? ? ? 36 PHE A CZ 1 +ATOM 270 N N . PRO A 1 37 ? 6.843 -7.098 -11.415 1.00 15.12 ? ? ? ? ? ? 37 PRO A N 1 +ATOM 271 C CA . PRO A 1 37 ? 6.369 -7.401 -12.768 1.00 16.24 ? ? ? ? ? ? 37 PRO A CA 1 +ATOM 272 C C . PRO A 1 37 ? 5.046 -6.793 -13.151 1.00 15.69 ? ? ? ? ? ? 37 PRO A C 1 +ATOM 273 O O . PRO A 1 37 ? 4.804 -6.645 -14.365 1.00 20.22 ? ? ? ? ? ? 37 PRO A O 1 +ATOM 274 C CB . PRO A 1 37 ? 6.333 -8.922 -12.860 1.00 16.43 ? ? ? ? ? ? 37 PRO A CB 1 +ATOM 275 C CG . PRO A 1 37 ? 7.315 -9.365 -11.808 1.00 17.16 ? ? ? ? ? ? 37 PRO A CG 1 +ATOM 276 C CD . PRO A 1 37 ? 7.174 -8.337 -10.676 1.00 15.20 ? ? ? ? ? ? 37 PRO A CD 1 +ATOM 277 N N . THR A 1 38 ? 4.223 -6.489 -12.173 1.00 15.46 ? ? ? ? ? ? 38 THR A N 1 +ATOM 278 C CA . THR A 1 38 ? 2.910 -5.881 -12.423 1.00 15.15 ? ? ? ? ? ? 38 THR A CA 1 +ATOM 279 C C . THR A 1 38 ? 3.064 -4.500 -13.027 1.00 15.57 ? ? ? ? ? ? 38 THR A C 1 +ATOM 280 O O . THR A 1 38 ? 2.097 -4.023 -13.648 1.00 17.76 ? ? ? ? ? ? 38 THR A O 1 +ATOM 281 C CB . THR A 1 38 ? 1.998 -5.880 -11.146 1.00 16.74 ? ? ? ? ? ? 38 THR A CB 1 +ATOM 282 O OG1 . THR A 1 38 ? 2.605 -4.967 -10.180 1.00 17.92 ? ? ? ? ? ? 38 THR A OG1 1 +ATOM 283 C CG2 . THR A 1 38 ? 1.789 -7.265 -10.525 1.00 22.44 ? ? ? ? ? ? 38 THR A CG2 1 +ATOM 284 N N . THR A 1 39 ? 4.211 -3.860 -12.881 1.00 14.97 ? ? ? ? ? ? 39 THR A N 1 +ATOM 285 C CA . THR A 1 39 ? 4.430 -2.495 -13.430 1.00 12.54 ? ? ? ? ? ? 39 THR A CA 1 +ATOM 286 C C . THR A 1 39 ? 4.538 -2.525 -14.936 1.00 11.52 ? ? ? ? ? ? 39 THR A C 1 +ATOM 287 O O . THR A 1 39 ? 4.356 -1.540 -15.673 1.00 15.52 ? ? ? ? ? ? 39 THR A O 1 +ATOM 288 C CB . THR A 1 39 ? 5.666 -1.792 -12.732 1.00 13.01 ? ? ? ? ? ? 39 THR A CB 1 +ATOM 289 O OG1 . THR A 1 39 ? 6.849 -2.604 -13.036 1.00 18.63 ? ? ? ? ? ? 39 THR A OG1 1 +ATOM 290 C CG2 . THR A 1 39 ? 5.467 -1.594 -11.227 1.00 9.33 ? ? ? ? ? ? 39 THR A CG2 1 +ATOM 291 N N . LYS A 1 40 ? 4.819 -3.706 -15.459 1.00 12.85 ? ? ? ? ? ? 40 LYS A N 1 +ATOM 292 C CA . LYS A 1 40 ? 4.950 -3.931 -16.894 1.00 14.01 ? ? ? ? ? ? 40 LYS A CA 1 +ATOM 293 C C . LYS A 1 40 ? 3.637 -3.711 -17.637 1.00 14.81 ? ? ? ? ? ? 40 LYS A C 1 +ATOM 294 O O . LYS A 1 40 ? 3.647 -3.387 -18.854 1.00 17.23 ? ? ? ? ? ? 40 LYS A O 1 +HETATM 4385 C CHA . HEM E 3 . ? 5.799 8.830 -19.235 1.00 19.25 ? ? ? ? ? ? 142 HEM A CHA 1 +HETATM 4386 C CHB . HEM E 3 . ? 8.089 10.862 -15.489 1.00 15.77 ? ? ? ? ? ? 142 HEM A CHB 1 +HETATM 4387 C CHC . HEM E 3 . ? 6.306 7.444 -12.538 1.00 15.42 ? ? ? ? ? ? 142 HEM A CHC 1 +HETATM 4388 C CHD . HEM E 3 . ? 4.377 5.171 -16.402 1.00 14.62 ? ? ? ? ? ? 142 HEM A CHD 1 +HETATM 4389 C C1A . HEM E 3 . ? 6.593 9.675 -18.480 1.00 18.47 ? ? ? ? ? ? 142 HEM A C1A 1 +HETATM 4390 C C2A . HEM E 3 . ? 7.393 10.755 -18.980 1.00 19.85 ? ? ? ? ? ? 142 HEM A C2A 1 +HETATM 4391 C C3A . HEM E 3 . ? 8.015 11.327 -17.952 1.00 17.66 ? ? ? ? ? ? 142 HEM A C3A 1 +HETATM 4392 C C4A . HEM E 3 . ? 7.639 10.610 -16.768 1.00 18.06 ? ? ? ? ? ? 142 HEM A C4A 1 +HETATM 4393 C CMA . HEM E 3 . ? 8.997 12.524 -17.948 1.00 18.88 ? ? ? ? ? ? 142 HEM A CMA 1 +HETATM 4394 C CAA . HEM E 3 . ? 7.426 11.117 -20.478 1.00 23.13 ? ? ? ? ? ? 142 HEM A CAA 1 +HETATM 4395 C CBA . HEM E 3 . ? 6.307 12.065 -20.953 1.00 29.37 ? ? ? ? ? ? 142 HEM A CBA 1 +HETATM 4396 C CGA . HEM E 3 . ? 6.660 12.718 -22.276 1.00 34.50 ? ? ? ? ? ? 142 HEM A CGA 1 +HETATM 4397 O O1A . HEM E 3 . ? 7.096 13.896 -22.198 1.00 39.47 ? ? ? ? ? ? 142 HEM A O1A 1 +HETATM 4398 O O2A . HEM E 3 . ? 6.526 12.021 -23.309 1.00 38.14 ? ? ? ? ? ? 142 HEM A O2A 1 +HETATM 4399 C C1B . HEM E 3 . ? 7.857 10.065 -14.384 1.00 16.34 ? ? ? ? ? ? 142 HEM A C1B 1 +HETATM 4400 C C2B . HEM E 3 . ? 8.466 10.256 -13.075 1.00 15.70 ? ? ? ? ? ? 142 HEM A C2B 1 +HETATM 4401 C C3B . HEM E 3 . ? 7.970 9.332 -12.254 1.00 15.77 ? ? ? ? ? ? 142 HEM A C3B 1 +HETATM 4402 C C4B . HEM E 3 . ? 7.030 8.523 -13.024 1.00 14.76 ? ? ? ? ? ? 142 HEM A C4B 1 +HETATM 4403 C CMB . HEM E 3 . ? 9.482 11.389 -12.812 1.00 15.44 ? ? ? ? ? ? 142 HEM A CMB 1 +HETATM 4404 C CAB . HEM E 3 . ? 8.270 9.020 -10.790 1.00 13.66 ? ? ? ? ? ? 142 HEM A CAB 1 +HETATM 4405 C CBB . HEM E 3 . ? 8.567 9.882 -9.862 1.00 20.03 ? ? ? ? ? ? 142 HEM A CBB 1 +HETATM 4406 C C1C . HEM E 3 . ? 5.694 6.486 -13.355 1.00 17.12 ? ? ? ? ? ? 142 HEM A C1C 1 +HETATM 4407 C C2C . HEM E 3 . ? 5.325 5.155 -12.944 1.00 15.09 ? ? ? ? ? ? 142 HEM A C2C 1 +HETATM 4408 C C3C . HEM E 3 . ? 4.817 4.529 -14.009 1.00 15.89 ? ? ? ? ? ? 142 HEM A C3C 1 +HETATM 4409 C C4C . HEM E 3 . ? 4.837 5.457 -15.127 1.00 16.42 ? ? ? ? ? ? 142 HEM A C4C 1 +HETATM 4410 C CMC . HEM E 3 . ? 5.524 4.624 -11.518 1.00 13.96 ? ? ? ? ? ? 142 HEM A CMC 1 +HETATM 4411 C CAC . HEM E 3 . ? 4.282 3.077 -14.123 1.00 16.49 ? ? ? ? ? ? 142 HEM A CAC 1 +HETATM 4412 C CBC . HEM E 3 . ? 4.900 2.097 -13.450 1.00 12.09 ? ? ? ? ? ? 142 HEM A CBC 1 +HETATM 4413 C C1D . HEM E 3 . ? 4.598 5.964 -17.504 1.00 17.99 ? ? ? ? ? ? 142 HEM A C1D 1 +HETATM 4414 C C2D . HEM E 3 . ? 4.222 5.626 -18.869 1.00 20.01 ? ? ? ? ? ? 142 HEM A C2D 1 +HETATM 4415 C C3D . HEM E 3 . ? 4.610 6.643 -19.640 1.00 20.53 ? ? ? ? ? ? 142 HEM A C3D 1 +HETATM 4416 C C4D . HEM E 3 . ? 5.258 7.631 -18.803 1.00 18.62 ? ? ? ? ? ? 142 HEM A C4D 1 +HETATM 4417 C CMD . HEM E 3 . ? 3.515 4.318 -19.285 1.00 18.34 ? ? ? ? ? ? 142 HEM A CMD 1 +HETATM 4418 C CAD . HEM E 3 . ? 4.496 6.799 -21.178 1.00 19.88 ? ? ? ? ? ? 142 HEM A CAD 1 +HETATM 4419 C CBD . HEM E 3 . ? 5.700 6.165 -21.900 1.00 21.81 ? ? ? ? ? ? 142 HEM A CBD 1 +HETATM 4420 C CGD . HEM E 3 . ? 5.590 6.158 -23.399 1.00 25.09 ? ? ? ? ? ? 142 HEM A CGD 1 +HETATM 4421 O O1D . HEM E 3 . ? 6.582 6.536 -24.060 1.00 28.05 ? ? ? ? ? ? 142 HEM A O1D 1 +HETATM 4422 O O2D . HEM E 3 . ? 4.491 5.774 -23.867 1.00 27.89 ? ? ? ? ? ? 142 HEM A O2D 1 +HETATM 4423 N NA . HEM E 3 . ? 6.768 9.588 -17.120 1.00 17.60 ? ? ? ? ? ? 142 HEM A NA 1 +HETATM 4424 N NB . HEM E 3 . ? 6.981 9.005 -14.317 1.00 14.36 ? ? ? ? ? ? 142 HEM A NB 1 +HETATM 4425 N NC . HEM E 3 . ? 5.379 6.654 -14.698 1.00 16.33 ? ? ? ? ? ? 142 HEM A NC 1 +HETATM 4426 N ND . HEM E 3 . ? 5.238 7.200 -17.498 1.00 16.89 ? ? ? ? ? ? 142 HEM A ND 1 +HETATM 4427 FE FE . HEM E 3 . ? 5.757 8.338 -15.845 1.00 17.89 ? ? ? ? ? ? 142 HEM A FE 1 +HETATM 4428 C CHA . HEM F 3 . ? 12.900 -8.679 19.207 1.00 11.70 ? ? ? ? ? ? 147 HEM B CHA 1 +HETATM 4429 C CHB . HEM F 3 . ? 13.837 -10.932 15.013 1.00 9.85 ? ? ? ? ? ? 147 HEM B CHB 1 +HETATM 4430 C CHC . HEM F 3 . ? 11.847 -7.193 12.647 1.00 9.07 ? ? ? ? ? ? 147 HEM B CHC 1 +HETATM 4431 C CHD . HEM F 3 . ? 10.776 -5.030 16.812 1.00 11.17 ? ? ? ? ? ? 147 HEM B CHD 1 +HETATM 4432 C C1A . HEM F 3 . ? 13.362 -9.595 18.275 1.00 10.47 ? ? ? ? ? ? 147 HEM B C1A 1 +HETATM 4433 C C2A . HEM F 3 . ? 14.160 -10.780 18.569 1.00 9.52 ? ? ? ? ? ? 147 HEM B C2A 1 +HETATM 4434 C C3A . HEM F 3 . ? 14.414 -11.401 17.429 1.00 10.20 ? ? ? ? ? ? 147 HEM B C3A 1 +HETATM 4435 C C4A . HEM F 3 . ? 13.816 -10.615 16.358 1.00 7.84 ? ? ? ? ? ? 147 HEM B C4A 1 +HETATM 4436 C CMA . HEM F 3 . ? 15.218 -12.698 17.187 1.00 9.59 ? ? ? ? ? ? 147 HEM B CMA 1 +HETATM 4437 C CAA . HEM F 3 . ? 14.502 -11.162 20.028 1.00 9.17 ? ? ? ? ? ? 147 HEM B CAA 1 +HETATM 4438 C CBA . HEM F 3 . ? 13.391 -12.024 20.633 1.00 10.05 ? ? ? ? ? ? 147 HEM B CBA 1 +HETATM 4439 C CGA . HEM F 3 . ? 13.304 -12.136 22.113 1.00 13.77 ? ? ? ? ? ? 147 HEM B CGA 1 +HETATM 4440 O O1A . HEM F 3 . ? 12.992 -13.236 22.629 1.00 13.15 ? ? ? ? ? ? 147 HEM B O1A 1 +HETATM 4441 O O2A . HEM F 3 . ? 13.536 -11.072 22.754 1.00 18.77 ? ? ? ? ? ? 147 HEM B O2A 1 +HETATM 4442 C C1B . HEM F 3 . ? 13.318 -10.142 13.981 1.00 9.57 ? ? ? ? ? ? 147 HEM B C1B 1 +HETATM 4443 C C2B . HEM F 3 . ? 13.319 -10.457 12.594 1.00 10.27 ? ? ? ? ? ? 147 HEM B C2B 1 +HETATM 4444 C C3B . HEM F 3 . ? 12.770 -9.417 11.941 1.00 10.95 ? ? ? ? ? ? 147 HEM B C3B 1 +HETATM 4445 C C4B . HEM F 3 . ? 12.412 -8.428 12.917 1.00 11.25 ? ? ? ? ? ? 147 HEM B C4B 1 +HETATM 4446 C CMB . HEM F 3 . ? 13.856 -11.774 11.961 1.00 8.13 ? ? ? ? ? ? 147 HEM B CMB 1 +HETATM 4447 C CAB . HEM F 3 . ? 12.499 -9.213 10.434 1.00 10.45 ? ? ? ? ? ? 147 HEM B CAB 1 +HETATM 4448 C CBB . HEM F 3 . ? 13.402 -9.569 9.526 1.00 14.46 ? ? ? ? ? ? 147 HEM B CBB 1 +HETATM 4449 C C1C . HEM F 3 . ? 11.480 -6.219 13.553 1.00 6.94 ? ? ? ? ? ? 147 HEM B C1C 1 +HETATM 4450 C C2C . HEM F 3 . ? 11.074 -4.863 13.250 1.00 6.59 ? ? ? ? ? ? 147 HEM B C2C 1 +HETATM 4451 C C3C . HEM F 3 . ? 10.757 -4.280 14.402 1.00 9.17 ? ? ? ? ? ? 147 HEM B C3C 1 +HETATM 4452 C C4C . HEM F 3 . ? 10.986 -5.254 15.471 1.00 7.76 ? ? ? ? ? ? 147 HEM B C4C 1 +HETATM 4453 C CMC . HEM F 3 . ? 11.030 -4.306 11.810 1.00 7.76 ? ? ? ? ? ? 147 HEM B CMC 1 +HETATM 4454 C CAC . HEM F 3 . ? 10.241 -2.858 14.718 1.00 9.68 ? ? ? ? ? ? 147 HEM B CAC 1 +HETATM 4455 C CBC . HEM F 3 . ? 10.322 -1.894 13.792 1.00 12.13 ? ? ? ? ? ? 147 HEM B CBC 1 +HETATM 4456 C C1D . HEM F 3 . ? 11.308 -5.817 17.812 1.00 13.20 ? ? ? ? ? ? 147 HEM B C1D 1 +HETATM 4457 C C2D . HEM F 3 . ? 11.355 -5.442 19.202 1.00 14.07 ? ? ? ? ? ? 147 HEM B C2D 1 +HETATM 4458 C C3D . HEM F 3 . ? 11.922 -6.463 19.863 1.00 14.39 ? ? ? ? ? ? 147 HEM B C3D 1 +HETATM 4459 C C4D . HEM F 3 . ? 12.296 -7.472 18.926 1.00 13.11 ? ? ? ? ? ? 147 HEM B C4D 1 +HETATM 4460 C CMD . HEM F 3 . ? 10.779 -4.110 19.722 1.00 13.82 ? ? ? ? ? ? 147 HEM B CMD 1 +HETATM 4461 C CAD . HEM F 3 . ? 12.237 -6.549 21.375 1.00 15.96 ? ? ? ? ? ? 147 HEM B CAD 1 +HETATM 4462 C CBD . HEM F 3 . ? 13.517 -5.756 21.732 1.00 23.59 ? ? ? ? ? ? 147 HEM B CBD 1 +HETATM 4463 C CGD . HEM F 3 . ? 13.807 -5.695 23.205 1.00 27.39 ? ? ? ? ? ? 147 HEM B CGD 1 +HETATM 4464 O O1D . HEM F 3 . ? 13.408 -4.674 23.825 1.00 33.52 ? ? ? ? ? ? 147 HEM B O1D 1 +HETATM 4465 O O2D . HEM F 3 . ? 14.400 -6.678 23.692 1.00 30.90 ? ? ? ? ? ? 147 HEM B O2D 1 +HETATM 4466 N NA . HEM F 3 . ? 13.179 -9.537 16.918 1.00 10.72 ? ? ? ? ? ? 147 HEM B NA 1 +HETATM 4467 N NB . HEM F 3 . ? 12.722 -8.893 14.192 1.00 8.09 ? ? ? ? ? ? 147 HEM B NB 1 +HETATM 4468 N NC . HEM F 3 . ? 11.443 -6.417 14.912 1.00 9.72 ? ? ? ? ? ? 147 HEM B NC 1 +HETATM 4469 N ND . HEM F 3 . ? 11.889 -7.080 17.650 1.00 10.65 ? ? ? ? ? ? 147 HEM B ND 1 +HETATM 4470 FE FE . HEM F 3 . ? 11.994 -8.151 15.932 1.00 13.63 ? ? ? ? ? ? 147 HEM B FE 1 +HETATM 4557 O O . HOH I 4 . ? -4.367 1.008 -13.713 1.00 20.93 ? ? ? ? ? ? 204 HOH A O 1 +HETATM 4558 O O . HOH I 4 . ? 1.301 -2.694 -9.819 1.00 13.48 ? ? ? ? ? ? 205 HOH A O 1 +HETATM 4559 O O . HOH I 4 . ? -1.815 -0.575 -19.747 1.00 39.71 ? ? ? ? ? ? 206 HOH A O 1 +HETATM 4615 O O . HOH I 4 . ? -3.318 16.641 -19.855 1.00 68.40 ? ? ? ? ? ? 401 HOH A O 1 +HETATM 4620 O O . HOH I 4 . ? 15.772 18.708 -16.971 1.00 44.96 ? ? ? ? ? ? 430 HOH A O 1 +HETATM 4621 O O . HOH J 4 . ? 23.971 -3.848 -11.358 1.00 31.02 ? ? ? ? ? ? 218 HOH B O 1 +HETATM 4622 O O . HOH J 4 . ? 15.576 -13.044 -10.373 1.00 30.40 ? ? ? ? ? ? 234 HOH B O 1 +HETATM 4623 O O . HOH J 4 . ? 20.071 -3.974 22.237 1.00 23.57 ? ? ? ? ? ? 237 HOH B O 1 +HETATM 4627 O O . HOH J 4 . ? -1.232 -7.403 18.753 1.00 30.09 ? ? ? ? ? ? 242 HOH B O 1 +HETATM 4628 O O . HOH J 4 . ? 11.258 -9.574 24.065 1.00 40.51 ? ? ? ? ? ? 244 HOH B O 1 +ATOM 1102 N N . PRO B 2 5 ? 15.583 -21.977 -8.763 1.00 59.53 ? ? ? ? ? ? 5 PRO B N 1 +ATOM 1103 C CA . PRO B 2 5 ? 16.838 -22.487 -8.194 1.00 57.58 ? ? ? ? ? ? 5 PRO B CA 1 +ATOM 1104 C C . PRO B 2 5 ? 17.959 -21.498 -8.451 1.00 55.51 ? ? ? ? ? ? 5 PRO B C 1 +ATOM 1105 O O . PRO B 2 5 ? 18.846 -21.286 -7.611 1.00 55.94 ? ? ? ? ? ? 5 PRO B O 1 +ATOM 1106 C CB . PRO B 2 5 ? 17.060 -23.816 -8.912 1.00 58.92 ? ? ? ? ? ? 5 PRO B CB 1 +ATOM 1107 C CG . PRO B 2 5 ? 16.251 -23.688 -10.186 1.00 59.11 ? ? ? ? ? ? 5 PRO B CG 1 +ATOM 1108 C CD . PRO B 2 5 ? 14.994 -22.953 -9.707 1.00 59.45 ? ? ? ? ? ? 5 PRO B CD 1 +ATOM 1109 N N . GLU B 2 6 ? 17.889 -20.912 -9.640 1.00 53.55 ? ? ? ? ? ? 6 GLU B N 1 +ATOM 1110 C CA . GLU B 2 6 ? 18.921 -19.934 -10.030 1.00 52.74 ? ? ? ? ? ? 6 GLU B CA 1 +ATOM 1111 C C . GLU B 2 6 ? 18.771 -18.651 -9.234 1.00 49.33 ? ? ? ? ? ? 6 GLU B C 1 +ATOM 1112 O O . GLU B 2 6 ? 19.730 -17.862 -9.106 1.00 49.28 ? ? ? ? ? ? 6 GLU B O 1 +ATOM 1113 C CB . GLU B 2 6 ? 19.018 -19.719 -11.522 1.00 75.99 ? ? ? ? ? ? 6 GLU B CB 1 +ATOM 1114 C CG . GLU B 2 6 ? 19.705 -20.803 -12.358 1.00 102.35 ? ? ? ? ? ? 6 GLU B CG 1 +ATOM 1115 C CD . GLU B 2 6 ? 20.918 -21.496 -11.825 1.00 114.31 ? ? ? ? ? ? 6 GLU B CD 1 +ATOM 1116 O OE1 . GLU B 2 6 ? 21.968 -20.811 -11.911 1.00 121.28 ? ? ? ? ? ? 6 GLU B OE1 1 +ATOM 1117 O OE2 . GLU B 2 6 ? 20.953 -22.631 -11.355 1.00 117.07 ? ? ? ? ? ? 6 GLU B OE2 1 +ATOM 1118 N N . GLU B 2 7 ? 17.594 -18.464 -8.653 1.00 44.54 ? ? ? ? ? ? 7 GLU B N 1 +ATOM 1119 C CA . GLU B 2 7 ? 17.334 -17.291 -7.808 1.00 40.32 ? ? ? ? ? ? 7 GLU B CA 1 +ATOM 1120 C C . GLU B 2 7 ? 17.870 -17.589 -6.409 1.00 40.33 ? ? ? ? ? ? 7 GLU B C 1 +ATOM 1121 O O . GLU B 2 7 ? 18.461 -16.716 -5.759 1.00 40.21 ? ? ? ? ? ? 7 GLU B O 1 +ATOM 1122 C CB . GLU B 2 7 ? 15.867 -16.947 -7.708 1.00 30.42 ? ? ? ? ? ? 7 GLU B CB 1 +ATOM 1123 C CG . GLU B 2 7 ? 15.267 -16.248 -8.924 1.00 32.35 ? ? ? ? ? ? 7 GLU B CG 1 +ATOM 1124 C CD . GLU B 2 7 ? 13.841 -15.817 -8.818 1.00 33.93 ? ? ? ? ? ? 7 GLU B CD 1 +ATOM 1125 O OE1 . GLU B 2 7 ? 13.118 -16.654 -8.233 1.00 34.14 ? ? ? ? ? ? 7 GLU B OE1 1 +ATOM 1126 O OE2 . GLU B 2 7 ? 13.443 -14.754 -9.275 1.00 39.84 ? ? ? ? ? ? 7 GLU B OE2 1 +ATOM 1127 N N . LYS B 2 8 ? 17.664 -18.832 -6.024 1.00 38.38 ? ? ? ? ? ? 8 LYS B N 1 +ATOM 1128 C CA . LYS B 2 8 ? 18.083 -19.383 -4.727 1.00 37.24 ? ? ? ? ? ? 8 LYS B CA 1 +ATOM 1129 C C . LYS B 2 8 ? 19.594 -19.449 -4.627 1.00 35.54 ? ? ? ? ? ? 8 LYS B C 1 +ATOM 1130 O O . LYS B 2 8 ? 20.195 -19.278 -3.547 1.00 37.44 ? ? ? ? ? ? 8 LYS B O 1 +ATOM 1131 C CB . LYS B 2 8 ? 17.453 -20.749 -4.522 1.00 44.41 ? ? ? ? ? ? 8 LYS B CB 1 +ATOM 1132 C CG . LYS B 2 8 ? 17.638 -21.461 -3.206 1.00 60.83 ? ? ? ? ? ? 8 LYS B CG 1 +ATOM 1133 C CD . LYS B 2 8 ? 16.376 -21.990 -2.563 1.00 72.76 ? ? ? ? ? ? 8 LYS B CD 1 +ATOM 1134 C CE . LYS B 2 8 ? 15.450 -22.824 -3.404 1.00 75.03 ? ? ? ? ? ? 8 LYS B CE 1 +ATOM 1135 N NZ . LYS B 2 8 ? 14.142 -23.091 -2.735 1.00 66.43 ? ? ? ? ? ? 8 LYS B NZ 1 +ATOM 1136 N N . SER B 2 9 ? 20.243 -19.692 -5.751 1.00 34.32 ? ? ? ? ? ? 9 SER B N 1 +ATOM 1137 C CA . SER B 2 9 ? 21.718 -19.788 -5.748 1.00 34.92 ? ? ? ? ? ? 9 SER B CA 1 +ATOM 1138 C C . SER B 2 9 ? 22.314 -18.389 -5.604 1.00 34.25 ? ? ? ? ? ? 9 SER B C 1 +ATOM 1139 O O . SER B 2 9 ? 23.302 -18.163 -4.879 1.00 34.97 ? ? ? ? ? ? 9 SER B O 1 +ATOM 1140 C CB . SER B 2 9 ? 22.221 -20.529 -6.964 1.00 36.81 ? ? ? ? ? ? 9 SER B CB 1 +ATOM 1141 O OG . SER B 2 9 ? 22.737 -19.648 -7.948 1.00 53.56 ? ? ? ? ? ? 9 SER B OG 1 +ATOM 1142 N N . ALA B 2 10 ? 21.694 -17.467 -6.311 1.00 31.90 ? ? ? ? ? ? 10 ALA B N 1 +ATOM 1143 C CA . ALA B 2 10 ? 22.086 -16.062 -6.336 1.00 29.98 ? ? ? ? ? ? 10 ALA B CA 1 +ATOM 1144 C C . ALA B 2 10 ? 21.930 -15.445 -4.950 1.00 29.06 ? ? ? ? ? ? 10 ALA B C 1 +ATOM 1145 O O . ALA B 2 10 ? 22.816 -14.680 -4.526 1.00 28.81 ? ? ? ? ? ? 10 ALA B O 1 +ATOM 1146 C CB . ALA B 2 10 ? 21.268 -15.306 -7.370 1.00 37.55 ? ? ? ? ? ? 10 ALA B CB 1 +ATOM 1147 N N . VAL B 2 11 ? 20.842 -15.775 -4.283 1.00 27.32 ? ? ? ? ? ? 11 VAL B N 1 +ATOM 1148 C CA . VAL B 2 11 ? 20.577 -15.232 -2.933 1.00 28.51 ? ? ? ? ? ? 11 VAL B CA 1 +ATOM 1149 C C . VAL B 2 11 ? 21.674 -15.717 -1.978 1.00 30.32 ? ? ? ? ? ? 11 VAL B C 1 +ATOM 1150 O O . VAL B 2 11 ? 22.306 -14.955 -1.230 1.00 31.20 ? ? ? ? ? ? 11 VAL B O 1 +ATOM 1151 C CB . VAL B 2 11 ? 19.156 -15.608 -2.471 1.00 23.62 ? ? ? ? ? ? 11 VAL B CB 1 +ATOM 1152 C CG1 . VAL B 2 11 ? 18.975 -15.561 -0.964 1.00 21.89 ? ? ? ? ? ? 11 VAL B CG1 1 +ATOM 1153 C CG2 . VAL B 2 11 ? 18.098 -14.743 -3.153 1.00 28.74 ? ? ? ? ? ? 11 VAL B CG2 1 +ATOM 1154 N N . THR B 2 12 ? 21.855 -17.018 -2.023 1.00 29.21 ? ? ? ? ? ? 12 THR B N 1 +ATOM 1155 C CA . THR B 2 12 ? 22.816 -17.751 -1.212 1.00 29.03 ? ? ? ? ? ? 12 THR B CA 1 +ATOM 1156 C C . THR B 2 12 ? 24.245 -17.351 -1.483 1.00 26.93 ? ? ? ? ? ? 12 THR B C 1 +ATOM 1157 O O . THR B 2 12 ? 25.058 -17.193 -0.547 1.00 27.50 ? ? ? ? ? ? 12 THR B O 1 +ATOM 1158 C CB . THR B 2 12 ? 22.527 -19.299 -1.346 1.00 30.51 ? ? ? ? ? ? 12 THR B CB 1 +ATOM 1159 O OG1 . THR B 2 12 ? 21.316 -19.500 -0.524 1.00 41.91 ? ? ? ? ? ? 12 THR B OG1 1 +ATOM 1160 C CG2 . THR B 2 12 ? 23.681 -20.179 -0.898 1.00 47.29 ? ? ? ? ? ? 12 THR B CG2 1 +ATOM 1161 N N . ALA B 2 13 ? 24.605 -17.168 -2.734 1.00 26.29 ? ? ? ? ? ? 13 ALA B N 1 +ATOM 1162 C CA . ALA B 2 13 ? 25.978 -16.746 -3.054 1.00 27.65 ? ? ? ? ? ? 13 ALA B CA 1 +ATOM 1163 C C . ALA B 2 13 ? 26.317 -15.423 -2.381 1.00 28.43 ? ? ? ? ? ? 13 ALA B C 1 +ATOM 1164 O O . ALA B 2 13 ? 27.346 -15.290 -1.700 1.00 31.29 ? ? ? ? ? ? 13 ALA B O 1 +ATOM 1165 C CB . ALA B 2 13 ? 26.146 -16.642 -4.558 1.00 27.59 ? ? ? ? ? ? 13 ALA B CB 1 +ATOM 1166 N N . LEU B 2 14 ? 25.465 -14.424 -2.587 1.00 27.38 ? ? ? ? ? ? 14 LEU B N 1 +ATOM 1167 C CA . LEU B 2 14 ? 25.700 -13.091 -2.037 1.00 23.34 ? ? ? ? ? ? 14 LEU B CA 1 +ATOM 1168 C C . LEU B 2 14 ? 25.726 -13.105 -0.522 1.00 20.59 ? ? ? ? ? ? 14 LEU B C 1 +ATOM 1169 O O . LEU B 2 14 ? 26.613 -12.477 0.074 1.00 20.90 ? ? ? ? ? ? 14 LEU B O 1 +ATOM 1170 C CB . LEU B 2 14 ? 24.662 -12.086 -2.564 1.00 24.43 ? ? ? ? ? ? 14 LEU B CB 1 +ATOM 1171 C CG . LEU B 2 14 ? 25.071 -10.621 -2.504 1.00 29.06 ? ? ? ? ? ? 14 LEU B CG 1 +ATOM 1172 C CD1 . LEU B 2 14 ? 25.789 -10.228 -3.788 1.00 32.65 ? ? ? ? ? ? 14 LEU B CD1 1 +ATOM 1173 C CD2 . LEU B 2 14 ? 23.856 -9.719 -2.291 1.00 28.52 ? ? ? ? ? ? 14 LEU B CD2 1 +ATOM 1174 N N . TRP B 2 15 ? 24.738 -13.782 0.039 1.00 19.09 ? ? ? ? ? ? 15 TRP B N 1 +ATOM 1175 C CA . TRP B 2 15 ? 24.626 -13.818 1.494 1.00 20.81 ? ? ? ? ? ? 15 TRP B CA 1 +ATOM 1176 C C . TRP B 2 15 ? 25.918 -14.331 2.133 1.00 22.39 ? ? ? ? ? ? 15 TRP B C 1 +ATOM 1177 O O . TRP B 2 15 ? 26.227 -14.046 3.304 1.00 22.12 ? ? ? ? ? ? 15 TRP B O 1 +ATOM 1178 C CB . TRP B 2 15 ? 23.402 -14.578 1.972 1.00 19.11 ? ? ? ? ? ? 15 TRP B CB 1 +ATOM 1179 C CG . TRP B 2 15 ? 23.034 -14.149 3.365 1.00 22.19 ? ? ? ? ? ? 15 TRP B CG 1 +ATOM 1180 C CD1 . TRP B 2 15 ? 23.258 -14.817 4.539 1.00 15.80 ? ? ? ? ? ? 15 TRP B CD1 1 +ATOM 1181 C CD2 . TRP B 2 15 ? 22.380 -12.918 3.709 1.00 22.04 ? ? ? ? ? ? 15 TRP B CD2 1 +ATOM 1182 N NE1 . TRP B 2 15 ? 22.767 -14.077 5.589 1.00 19.10 ? ? ? ? ? ? 15 TRP B NE1 1 +ATOM 1183 C CE2 . TRP B 2 15 ? 22.234 -12.913 5.119 1.00 18.56 ? ? ? ? ? ? 15 TRP B CE2 1 +ATOM 1184 C CE3 . TRP B 2 15 ? 21.919 -11.836 2.955 1.00 24.75 ? ? ? ? ? ? 15 TRP B CE3 1 +ATOM 1185 C CZ2 . TRP B 2 15 ? 21.622 -11.872 5.797 1.00 20.92 ? ? ? ? ? ? 15 TRP B CZ2 1 +ATOM 1186 C CZ3 . TRP B 2 15 ? 21.317 -10.789 3.641 1.00 15.44 ? ? ? ? ? ? 15 TRP B CZ3 1 +ATOM 1187 C CH2 . TRP B 2 15 ? 21.160 -10.805 5.019 1.00 14.39 ? ? ? ? ? ? 15 TRP B CH2 1 +ATOM 1188 N N . GLY B 2 16 ? 26.636 -15.100 1.328 1.00 22.80 ? ? ? ? ? ? 16 GLY B N 1 +ATOM 1189 C CA . GLY B 2 16 ? 27.906 -15.666 1.789 1.00 25.34 ? ? ? ? ? ? 16 GLY B CA 1 +ATOM 1190 C C . GLY B 2 16 ? 28.865 -14.537 2.141 1.00 27.41 ? ? ? ? ? ? 16 GLY B C 1 +ATOM 1191 O O . GLY B 2 16 ? 29.690 -14.662 3.059 1.00 29.30 ? ? ? ? ? ? 16 GLY B O 1 +ATOM 1192 N N . LYS B 2 17 ? 28.743 -13.443 1.412 1.00 28.53 ? ? ? ? ? ? 17 LYS B N 1 +ATOM 1193 C CA . LYS B 2 17 ? 29.640 -12.296 1.587 1.00 28.54 ? ? ? ? ? ? 17 LYS B CA 1 +ATOM 1194 C C . LYS B 2 17 ? 29.266 -11.296 2.646 1.00 29.49 ? ? ? ? ? ? 17 LYS B C 1 +ATOM 1195 O O . LYS B 2 17 ? 30.104 -10.412 2.986 1.00 32.18 ? ? ? ? ? ? 17 LYS B O 1 +ATOM 1196 C CB . LYS B 2 17 ? 29.812 -11.599 0.225 1.00 34.05 ? ? ? ? ? ? 17 LYS B CB 1 +ATOM 1197 C CG . LYS B 2 17 ? 30.107 -12.631 -0.889 1.00 35.18 ? ? ? ? ? ? 17 LYS B CG 1 +ATOM 1198 C CD . LYS B 2 17 ? 30.241 -11.898 -2.218 1.00 29.53 ? ? ? ? ? ? 17 LYS B CD 1 +ATOM 1199 C CE . LYS B 2 17 ? 30.566 -12.885 -3.327 1.00 32.15 ? ? ? ? ? ? 17 LYS B CE 1 +ATOM 1200 N NZ . LYS B 2 17 ? 31.196 -12.115 -4.426 1.00 39.02 ? ? ? ? ? ? 17 LYS B NZ 1 +ATOM 1201 N N . VAL B 2 18 ? 28.065 -11.383 3.180 1.00 27.20 ? ? ? ? ? ? 18 VAL B N 1 +ATOM 1202 C CA . VAL B 2 18 ? 27.556 -10.443 4.162 1.00 27.03 ? ? ? ? ? ? 18 VAL B CA 1 +ATOM 1203 C C . VAL B 2 18 ? 28.112 -10.675 5.566 1.00 28.62 ? ? ? ? ? ? 18 VAL B C 1 +ATOM 1204 O O . VAL B 2 18 ? 28.175 -11.818 6.034 1.00 28.88 ? ? ? ? ? ? 18 VAL B O 1 +ATOM 1205 C CB . VAL B 2 18 ? 25.998 -10.503 4.139 1.00 16.46 ? ? ? ? ? ? 18 VAL B CB 1 +ATOM 1206 C CG1 . VAL B 2 18 ? 25.363 -9.698 5.251 1.00 21.93 ? ? ? ? ? ? 18 VAL B CG1 1 +ATOM 1207 C CG2 . VAL B 2 18 ? 25.437 -10.129 2.784 1.00 19.19 ? ? ? ? ? ? 18 VAL B CG2 1 +ATOM 1208 N N . ASN B 2 19 ? 28.437 -9.559 6.199 1.00 27.26 ? ? ? ? ? ? 19 ASN B N 1 +ATOM 1209 C CA . ASN B 2 19 ? 28.863 -9.496 7.611 1.00 26.42 ? ? ? ? ? ? 19 ASN B CA 1 +ATOM 1210 C C . ASN B 2 19 ? 27.547 -9.148 8.364 1.00 26.47 ? ? ? ? ? ? 19 ASN B C 1 +ATOM 1211 O O . ASN B 2 19 ? 27.191 -7.963 8.497 1.00 25.03 ? ? ? ? ? ? 19 ASN B O 1 +ATOM 1212 C CB . ASN B 2 19 ? 29.976 -8.507 7.851 1.00 28.19 ? ? ? ? ? ? 19 ASN B CB 1 +ATOM 1213 C CG . ASN B 2 19 ? 30.289 -8.257 9.318 1.00 35.96 ? ? ? ? ? ? 19 ASN B CG 1 +ATOM 1214 O OD1 . ASN B 2 19 ? 29.545 -8.598 10.253 1.00 34.74 ? ? ? ? ? ? 19 ASN B OD1 1 +ATOM 1215 N ND2 . ASN B 2 19 ? 31.445 -7.625 9.562 1.00 44.80 ? ? ? ? ? ? 19 ASN B ND2 1 +ATOM 1216 N N . VAL B 2 20 ? 26.870 -10.212 8.788 1.00 24.95 ? ? ? ? ? ? 20 VAL B N 1 +ATOM 1217 C CA . VAL B 2 20 ? 25.563 -10.058 9.408 1.00 26.58 ? ? ? ? ? ? 20 VAL B CA 1 +ATOM 1218 C C . VAL B 2 20 ? 25.568 -9.083 10.554 1.00 27.66 ? ? ? ? ? ? 20 VAL B C 1 +ATOM 1219 O O . VAL B 2 20 ? 24.573 -8.342 10.716 1.00 30.24 ? ? ? ? ? ? 20 VAL B O 1 +ATOM 1220 C CB . VAL B 2 20 ? 24.755 -11.347 9.561 1.00 25.72 ? ? ? ? ? ? 20 VAL B CB 1 +ATOM 1221 C CG1 . VAL B 2 20 ? 25.342 -12.548 8.855 1.00 31.75 ? ? ? ? ? ? 20 VAL B CG1 1 +ATOM 1222 C CG2 . VAL B 2 20 ? 24.305 -11.625 10.977 1.00 28.58 ? ? ? ? ? ? 20 VAL B CG2 1 +ATOM 1223 N N . ASP B 2 21 ? 26.640 -9.031 11.302 1.00 28.56 ? ? ? ? ? ? 21 ASP B N 1 +ATOM 1224 C CA . ASP B 2 21 ? 26.741 -8.103 12.442 1.00 29.72 ? ? ? ? ? ? 21 ASP B CA 1 +ATOM 1225 C C . ASP B 2 21 ? 26.572 -6.644 11.994 1.00 27.68 ? ? ? ? ? ? 21 ASP B C 1 +ATOM 1226 O O . ASP B 2 21 ? 25.767 -5.896 12.562 1.00 27.01 ? ? ? ? ? ? 21 ASP B O 1 +ATOM 1227 C CB . ASP B 2 21 ? 28.094 -8.301 13.159 1.00 48.44 ? ? ? ? ? ? 21 ASP B CB 1 +ATOM 1228 C CG . ASP B 2 21 ? 28.167 -9.714 13.727 1.00 58.57 ? ? ? ? ? ? 21 ASP B CG 1 +ATOM 1229 O OD1 . ASP B 2 21 ? 27.193 -10.151 14.354 1.00 56.65 ? ? ? ? ? ? 21 ASP B OD1 1 +ATOM 1230 O OD2 . ASP B 2 21 ? 29.215 -10.341 13.482 1.00 77.10 ? ? ? ? ? ? 21 ASP B OD2 1 +ATOM 1231 N N . GLU B 2 22 ? 27.399 -6.319 11.028 1.00 25.07 ? ? ? ? ? ? 22 GLU B N 1 +ATOM 1232 C CA . GLU B 2 22 ? 27.484 -4.989 10.436 1.00 23.04 ? ? ? ? ? ? 22 GLU B CA 1 +ATOM 1233 C C . GLU B 2 22 ? 26.246 -4.628 9.639 1.00 22.01 ? ? ? ? ? ? 22 GLU B C 1 +ATOM 1234 O O . GLU B 2 22 ? 25.714 -3.519 9.844 1.00 18.54 ? ? ? ? ? ? 22 GLU B O 1 +ATOM 1235 C CB . GLU B 2 22 ? 28.740 -4.878 9.616 1.00 41.05 ? ? ? ? ? ? 22 GLU B CB 1 +ATOM 1236 C CG . GLU B 2 22 ? 28.872 -4.075 8.343 1.00 63.99 ? ? ? ? ? ? 22 GLU B CG 1 +ATOM 1237 C CD . GLU B 2 22 ? 30.178 -4.297 7.614 1.00 81.13 ? ? ? ? ? ? 22 GLU B CD 1 +ATOM 1238 O OE1 . GLU B 2 22 ? 31.160 -4.227 8.392 1.00 87.20 ? ? ? ? ? ? 22 GLU B OE1 1 +ATOM 1239 O OE2 . GLU B 2 22 ? 30.264 -4.539 6.423 1.00 88.18 ? ? ? ? ? ? 22 GLU B OE2 1 +ATOM 1240 N N . VAL B 2 23 ? 25.766 -5.508 8.775 1.00 22.12 ? ? ? ? ? ? 23 VAL B N 1 +ATOM 1241 C CA . VAL B 2 23 ? 24.562 -5.231 7.968 1.00 20.75 ? ? ? ? ? ? 23 VAL B CA 1 +ATOM 1242 C C . VAL B 2 23 ? 23.317 -5.087 8.843 1.00 18.74 ? ? ? ? ? ? 23 VAL B C 1 +ATOM 1243 O O . VAL B 2 23 ? 22.443 -4.246 8.578 1.00 16.69 ? ? ? ? ? ? 23 VAL B O 1 +ATOM 1244 C CB . VAL B 2 23 ? 24.419 -6.242 6.824 1.00 22.72 ? ? ? ? ? ? 23 VAL B CB 1 +ATOM 1245 C CG1 . VAL B 2 23 ? 23.055 -6.186 6.141 1.00 22.57 ? ? ? ? ? ? 23 VAL B CG1 1 +ATOM 1246 C CG2 . VAL B 2 23 ? 25.530 -6.074 5.799 1.00 26.67 ? ? ? ? ? ? 23 VAL B CG2 1 +ATOM 1247 N N . GLY B 2 24 ? 23.248 -5.907 9.874 1.00 17.94 ? ? ? ? ? ? 24 GLY B N 1 +ATOM 1248 C CA . GLY B 2 24 ? 22.152 -5.901 10.834 1.00 15.78 ? ? ? ? ? ? 24 GLY B CA 1 +ATOM 1249 C C . GLY B 2 24 ? 22.021 -4.531 11.485 1.00 17.39 ? ? ? ? ? ? 24 GLY B C 1 +ATOM 1250 O O . GLY B 2 24 ? 20.905 -3.982 11.571 1.00 17.79 ? ? ? ? ? ? 24 GLY B O 1 +ATOM 1251 N N . GLY B 2 25 ? 23.138 -3.994 11.941 1.00 16.30 ? ? ? ? ? ? 25 GLY B N 1 +ATOM 1252 C CA . GLY B 2 25 ? 23.216 -2.682 12.597 1.00 12.79 ? ? ? ? ? ? 25 GLY B CA 1 +ATOM 1253 C C . GLY B 2 25 ? 22.868 -1.550 11.620 1.00 11.09 ? ? ? ? ? ? 25 GLY B C 1 +ATOM 1254 O O . GLY B 2 25 ? 22.143 -0.617 12.009 1.00 15.22 ? ? ? ? ? ? 25 GLY B O 1 +ATOM 1255 N N . GLU B 2 26 ? 23.333 -1.639 10.410 1.00 10.68 ? ? ? ? ? ? 26 GLU B N 1 +ATOM 1256 C CA . GLU B 2 26 ? 23.118 -0.679 9.338 1.00 12.56 ? ? ? ? ? ? 26 GLU B CA 1 +ATOM 1257 C C . GLU B 2 26 ? 21.659 -0.663 8.916 1.00 14.70 ? ? ? ? ? ? 26 GLU B C 1 +ATOM 1258 O O . GLU B 2 26 ? 21.052 0.401 8.756 1.00 15.63 ? ? ? ? ? ? 26 GLU B O 1 +ATOM 1259 C CB . GLU B 2 26 ? 23.941 -0.984 8.100 1.00 13.21 ? ? ? ? ? ? 26 GLU B CB 1 +ATOM 1260 C CG . GLU B 2 26 ? 25.177 -0.174 7.797 1.00 37.62 ? ? ? ? ? ? 26 GLU B CG 1 +ATOM 1261 C CD . GLU B 2 26 ? 25.093 0.937 6.804 1.00 47.85 ? ? ? ? ? ? 26 GLU B CD 1 +ATOM 1262 O OE1 . GLU B 2 26 ? 25.256 0.830 5.588 1.00 51.40 ? ? ? ? ? ? 26 GLU B OE1 1 +ATOM 1263 O OE2 . GLU B 2 26 ? 24.860 2.036 7.362 1.00 48.06 ? ? ? ? ? ? 26 GLU B OE2 1 +# diff --git a/testing/data/1k5e.cif b/testing/data/1k5e.cif new file mode 100644 index 000000000..a01f15387 --- /dev/null +++ b/testing/data/1k5e.cif @@ -0,0 +1,1408 @@ +data_1K5E +# +_entry.id 1K5E +# +_audit_conform.dict_name mmcif_pdbx.dic +_audit_conform.dict_version 5.279 +_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic +# +loop_ +_database_2.database_id +_database_2.database_code +PDB 1K5E +RCSB RCSB014581 +WWPDB D_1000014581 +# +_pdbx_database_related.db_name PDB +_pdbx_database_related.db_id 1K5F +_pdbx_database_related.details +;1K5F is the SAME STRUCTURE WITH (S)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE. +; +_pdbx_database_related.content_type unspecified +# +_pdbx_database_status.status_code REL +_pdbx_database_status.entry_id 1K5E +_pdbx_database_status.recvd_initial_deposition_date 2001-10-10 +_pdbx_database_status.deposit_site RCSB +_pdbx_database_status.process_site RCSB +_pdbx_database_status.SG_entry . +_pdbx_database_status.pdb_format_compatible Y +_pdbx_database_status.status_code_mr ? +_pdbx_database_status.status_code_sf ? +_pdbx_database_status.status_code_cs ? +_pdbx_database_status.methods_development_category ? +# +loop_ +_audit_author.name +_audit_author.pdbx_ordinal +'Hennard, C.' 1 +'Finneman, J.' 2 +'Harris, C.M.' 3 +'Harris, T.M.' 4 +'Stone, M.P.' 5 +# +_citation.id primary +_citation.title +;The nonmutagenic (R)- and (S)-beta-(N(6)-adenyl)styrene oxide adducts are oriented in the major groove and show little perturbation to DNA + structure. +; +_citation.journal_abbrev Biochemistry +_citation.journal_volume 40 +_citation.page_first 9780 +_citation.page_last 9791 +_citation.year 2001 +_citation.journal_id_ASTM BICHAW +_citation.country US +_citation.journal_id_ISSN 0006-2960 +_citation.journal_id_CSD 0033 +_citation.book_publisher ? +_citation.pdbx_database_id_PubMed 11502171 +_citation.pdbx_database_id_DOI 10.1021/bi010564v +# +loop_ +_citation_author.citation_id +_citation_author.name +_citation_author.ordinal +primary 'Hennard, C.' 1 +primary 'Finneman, J.' 2 +primary 'Harris, C.M.' 3 +primary 'Harris, T.M.' 4 +primary 'Stone, M.P.' 5 +# +loop_ +_entity.id +_entity.type +_entity.src_method +_entity.pdbx_description +_entity.formula_weight +_entity.pdbx_number_of_molecules +_entity.pdbx_ec +_entity.pdbx_mutation +_entity.pdbx_fragment +_entity.details +1 polymer syn "5'-D(*CP*GP*GP*AP*CP*(ABR)P*AP*GP*AP*AP*G)-3'" 3536.411 1 ? ? ? 'N-RAS Protooncogene' +2 polymer syn "5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3'" 3291.145 1 ? ? ? 'N-RAS Protooncogene' +# +loop_ +_entity_poly.entity_id +_entity_poly.type +_entity_poly.nstd_linkage +_entity_poly.nstd_monomer +_entity_poly.pdbx_seq_one_letter_code +_entity_poly.pdbx_seq_one_letter_code_can +_entity_poly.pdbx_strand_id +_entity_poly.pdbx_target_identifier +1 polydeoxyribonucleotide no yes '(DC)(DG)(DG)(DA)(DC)(ABR)(DA)(DG)(DA)(DA)(DG)' CGGACAAGAAG A ? +2 polydeoxyribonucleotide no no '(DC)(DT)(DT)(DC)(DT)(DT)(DG)(DT)(DC)(DC)(DG)' CTTCTTGTCCG B ? +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.num +_entity_poly_seq.mon_id +_entity_poly_seq.hetero +1 1 DC n +1 2 DG n +1 3 DG n +1 4 DA n +1 5 DC n +1 6 ABR n +1 7 DA n +1 8 DG n +1 9 DA n +1 10 DA n +1 11 DG n +2 1 DC n +2 2 DT n +2 3 DT n +2 4 DC n +2 5 DT n +2 6 DT n +2 7 DG n +2 8 DT n +2 9 DC n +2 10 DC n +2 11 DG n +# +loop_ +_pdbx_entity_src_syn.entity_id +_pdbx_entity_src_syn.pdbx_src_id +_pdbx_entity_src_syn.pdbx_alt_source_flag +_pdbx_entity_src_syn.pdbx_beg_seq_num +_pdbx_entity_src_syn.pdbx_end_seq_num +_pdbx_entity_src_syn.organism_scientific +_pdbx_entity_src_syn.organism_common_name +_pdbx_entity_src_syn.ncbi_taxonomy_id +_pdbx_entity_src_syn.details +1 1 sample ? ? ? ? ? 'This sequence was generated by an oligonucleotide synthesizer' +2 1 sample ? ? ? ? ? 'This sequence was generated by an oligonucleotide synthesizer' +# +loop_ +_struct_ref.id +_struct_ref.entity_id +_struct_ref.db_name +_struct_ref.db_code +_struct_ref.pdbx_db_accession +_struct_ref.pdbx_db_isoform +_struct_ref.pdbx_seq_one_letter_code +_struct_ref.pdbx_align_begin +1 1 PDB 1K5E 1K5E ? ? ? +2 2 PDB 1K5E 1K5E ? ? ? +# +loop_ +_struct_ref_seq.align_id +_struct_ref_seq.ref_id +_struct_ref_seq.pdbx_PDB_id_code +_struct_ref_seq.pdbx_strand_id +_struct_ref_seq.seq_align_beg +_struct_ref_seq.pdbx_seq_align_beg_ins_code +_struct_ref_seq.seq_align_end +_struct_ref_seq.pdbx_seq_align_end_ins_code +_struct_ref_seq.pdbx_db_accession +_struct_ref_seq.db_align_beg +_struct_ref_seq.pdbx_db_align_beg_ins_code +_struct_ref_seq.db_align_end +_struct_ref_seq.pdbx_db_align_end_ins_code +_struct_ref_seq.pdbx_auth_seq_align_beg +_struct_ref_seq.pdbx_auth_seq_align_end +1 1 1K5E A 1 ? 11 ? 1K5E 1 ? 11 ? 1 11 +2 2 1K5E B 1 ? 11 ? 1K5E 12 ? 22 ? 12 22 +# +loop_ +_chem_comp.id +_chem_comp.type +_chem_comp.mon_nstd_flag +_chem_comp.name +_chem_comp.pdbx_synonyms +_chem_comp.formula +_chem_comp.formula_weight +ABR 'DNA linking' n "(R)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE" ? 'C18 H22 N5 O7 P' 451.370 +DA 'DNA linking' y "2'-DEOXYADENOSINE-5'-MONOPHOSPHATE" ? 'C10 H14 N5 O6 P' 331.222 +DC 'DNA linking' y "2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE" ? 'C9 H14 N3 O7 P' 307.197 +DG 'DNA linking' y "2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE" ? 'C10 H14 N5 O7 P' 347.221 +DT 'DNA linking' y "THYMIDINE-5'-MONOPHOSPHATE" ? 'C10 H15 N2 O8 P' 322.208 +# +loop_ +_pdbx_nmr_exptl.experiment_id +_pdbx_nmr_exptl.solution_id +_pdbx_nmr_exptl.conditions_id +_pdbx_nmr_exptl.type +1 1 1 Noesy +2 1 1 DQF-COSY +# +_pdbx_nmr_exptl_sample_conditions.conditions_id 1 +_pdbx_nmr_exptl_sample_conditions.temperature 293 +_pdbx_nmr_exptl_sample_conditions.pressure 1 +_pdbx_nmr_exptl_sample_conditions.pH 6.9 +_pdbx_nmr_exptl_sample_conditions.ionic_strength '10mM phosphate buffer' +_pdbx_nmr_exptl_sample_conditions.pressure_units atm +_pdbx_nmr_exptl_sample_conditions.temperature_units K +# +_pdbx_nmr_sample_details.solution_id 1 +_pdbx_nmr_sample_details.contents +'130 OD260 of double stranded oligodeoxynucleotide are dissolved in 0.5 ml nmr buffer containing 99.996% D2O.' +_pdbx_nmr_sample_details.solvent_system 'The buffer is 10mM sodium phosphate pH 6.9 containing 100mM NaCl and 0.05mM Na2EDTA.' +# +_pdbx_nmr_spectrometer.spectrometer_id 1 +_pdbx_nmr_spectrometer.type ? +_pdbx_nmr_spectrometer.manufacturer Bruker +_pdbx_nmr_spectrometer.model DRX +_pdbx_nmr_spectrometer.field_strength 500 +# +_pdbx_nmr_refine.entry_id 1K5E +_pdbx_nmr_refine.method +;simulated annealing, +molecular dynamics, +matrix relaxation +; +_pdbx_nmr_refine.details ? +_pdbx_nmr_refine.software_ordinal 1 +# +_pdbx_nmr_details.entry_id 1K5E +_pdbx_nmr_details.text 'NOESY at 100, 150 and 200 ms mixing time' +# +_pdbx_nmr_ensemble.entry_id 1K5E +_pdbx_nmr_ensemble.conformers_calculated_total_number 50 +_pdbx_nmr_ensemble.conformers_submitted_total_number 1 +_pdbx_nmr_ensemble.conformer_selection_criteria 'back calculated data agree with experimental NOESY spectrum' +_pdbx_nmr_ensemble.average_constraints_per_residue ? +_pdbx_nmr_ensemble.average_constraint_violations_per_residue ? +_pdbx_nmr_ensemble.maximum_distance_constraint_violation ? +_pdbx_nmr_ensemble.average_distance_constraint_violation ? +_pdbx_nmr_ensemble.maximum_upper_distance_constraint_violation ? +_pdbx_nmr_ensemble.maximum_lower_distance_constraint_violation ? +_pdbx_nmr_ensemble.distance_constraint_violation_method ? +_pdbx_nmr_ensemble.maximum_torsion_angle_constraint_violation ? +_pdbx_nmr_ensemble.average_torsion_angle_constraint_violation ? +_pdbx_nmr_ensemble.torsion_angle_constraint_violation_method ? +# +_pdbx_nmr_representative.entry_id 1K5E +_pdbx_nmr_representative.conformer_id 1 +_pdbx_nmr_representative.selection_criteria 'minimized average structure' +# +loop_ +_pdbx_nmr_software.name +_pdbx_nmr_software.version +_pdbx_nmr_software.classification +_pdbx_nmr_software.authors +_pdbx_nmr_software.ordinal +FELIX 97 collection 'Molecular simulations' 1 +MARDIGRAS 3.0 refinement 'James, TL' 2 +X-PLOR 3.85 'iterative matrix relaxation' Brunger 3 +CORMA 4.0 'data analysis' James 4 +# +_exptl.entry_id 1K5E +_exptl.method 'SOLUTION NMR' +_exptl.crystals_number ? +# +_exptl_crystal.id 1 +_exptl_crystal.density_meas ? +_exptl_crystal.density_Matthews ? +_exptl_crystal.density_percent_sol ? +_exptl_crystal.description ? +# +_diffrn.id 1 +_diffrn.ambient_temp ? +_diffrn.ambient_temp_details ? +_diffrn.crystal_id 1 +# +_diffrn_radiation.diffrn_id 1 +_diffrn_radiation.wavelength_id 1 +_diffrn_radiation.pdbx_monochromatic_or_laue_m_l M +_diffrn_radiation.monochromator ? +_diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' +_diffrn_radiation.pdbx_scattering_type ? +# +_diffrn_radiation_wavelength.id 1 +_diffrn_radiation_wavelength.wavelength . +_diffrn_radiation_wavelength.wt 1.0 +# +_struct.entry_id 1K5E +_struct.title 'Solution Structure of R-styrene Adduct in the Ras61 Sequence' +_struct.pdbx_descriptor "5'-D(*CP*GP*GP*AP*CP*(ABR)P*AP*GP*AP*AP*G)-3'" +_struct.pdbx_model_details ? +_struct.pdbx_CASP_flag ? +_struct.pdbx_model_type_details 'minimized average' +# +_struct_keywords.entry_id 1K5E +_struct_keywords.pdbx_keywords DNA +_struct_keywords.text 'styrene, DNA adduct, solution structure of DNA, DNA' +# +loop_ +_struct_asym.id +_struct_asym.pdbx_blank_PDB_chainid_flag +_struct_asym.pdbx_modified +_struct_asym.entity_id +_struct_asym.details +A N N 1 ? +B N N 2 ? +# +_struct_biol.id 1 +# +loop_ +_struct_conn.id +_struct_conn.conn_type_id +_struct_conn.pdbx_leaving_atom_flag +_struct_conn.pdbx_PDB_id +_struct_conn.ptnr1_label_asym_id +_struct_conn.ptnr1_label_comp_id +_struct_conn.ptnr1_label_seq_id +_struct_conn.ptnr1_label_atom_id +_struct_conn.pdbx_ptnr1_label_alt_id +_struct_conn.pdbx_ptnr1_PDB_ins_code +_struct_conn.pdbx_ptnr1_standard_comp_id +_struct_conn.ptnr1_symmetry +_struct_conn.ptnr2_label_asym_id +_struct_conn.ptnr2_label_comp_id +_struct_conn.ptnr2_label_seq_id +_struct_conn.ptnr2_label_atom_id +_struct_conn.pdbx_ptnr2_label_alt_id +_struct_conn.pdbx_ptnr2_PDB_ins_code +_struct_conn.ptnr1_auth_asym_id +_struct_conn.ptnr1_auth_comp_id +_struct_conn.ptnr1_auth_seq_id +_struct_conn.ptnr2_auth_asym_id +_struct_conn.ptnr2_auth_comp_id +_struct_conn.ptnr2_auth_seq_id +_struct_conn.ptnr2_symmetry +_struct_conn.pdbx_ptnr3_label_atom_id +_struct_conn.pdbx_ptnr3_label_seq_id +_struct_conn.pdbx_ptnr3_label_comp_id +_struct_conn.pdbx_ptnr3_label_asym_id +_struct_conn.pdbx_ptnr3_label_alt_id +_struct_conn.pdbx_ptnr3_PDB_ins_code +_struct_conn.details +_struct_conn.pdbx_dist_value +_struct_conn.pdbx_value_order +covale1 covale ? ? A DC 5 "O3'" ? ? ? 1_555 A ABR 6 P ? ? A DC 5 A ABR 6 1_555 ? ? ? ? ? ? ? 1.611 ? +covale2 covale ? ? A ABR 6 "O3'" ? ? ? 1_555 A DA 7 P ? ? A ABR 6 A DA 7 1_555 ? ? ? ? ? ? ? 1.613 ? +hydrog1 hydrog ? ? A DC 1 N3 ? ? ? 1_555 B DG 11 N1 ? ? A DC 1 B DG 22 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog2 hydrog ? ? A DC 1 N4 ? ? ? 1_555 B DG 11 O6 ? ? A DC 1 B DG 22 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog3 hydrog ? ? A DC 1 O2 ? ? ? 1_555 B DG 11 N2 ? ? A DC 1 B DG 22 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog4 hydrog ? ? A DG 2 N1 ? ? ? 1_555 B DC 10 N3 ? ? A DG 2 B DC 21 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog5 hydrog ? ? A DG 2 N2 ? ? ? 1_555 B DC 10 O2 ? ? A DG 2 B DC 21 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog6 hydrog ? ? A DG 2 O6 ? ? ? 1_555 B DC 10 N4 ? ? A DG 2 B DC 21 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog7 hydrog ? ? A DG 3 N1 ? ? ? 1_555 B DC 9 N3 ? ? A DG 3 B DC 20 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog8 hydrog ? ? A DG 3 N2 ? ? ? 1_555 B DC 9 O2 ? ? A DG 3 B DC 20 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog9 hydrog ? ? A DG 3 O6 ? ? ? 1_555 B DC 9 N4 ? ? A DG 3 B DC 20 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog10 hydrog ? ? A DA 4 N1 ? ? ? 1_555 B DT 8 N3 ? ? A DA 4 B DT 19 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog11 hydrog ? ? A DA 4 N6 ? ? ? 1_555 B DT 8 O4 ? ? A DA 4 B DT 19 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog12 hydrog ? ? A DC 5 N3 ? ? ? 1_555 B DG 7 N1 ? ? A DC 5 B DG 18 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog13 hydrog ? ? A DC 5 N4 ? ? ? 1_555 B DG 7 O6 ? ? A DC 5 B DG 18 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog14 hydrog ? ? A DC 5 O2 ? ? ? 1_555 B DG 7 N2 ? ? A DC 5 B DG 18 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog15 hydrog ? ? A ABR 6 N1 ? ? ? 1_555 B DT 6 N3 ? ? A ABR 6 B DT 17 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog16 hydrog ? ? A ABR 6 N6 ? ? ? 1_555 B DT 6 O4 ? ? A ABR 6 B DT 17 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog17 hydrog ? ? A DA 7 N1 ? ? ? 1_555 B DT 5 N3 ? ? A DA 7 B DT 16 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog18 hydrog ? ? A DA 7 N6 ? ? ? 1_555 B DT 5 O4 ? ? A DA 7 B DT 16 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog19 hydrog ? ? A DG 8 N1 ? ? ? 1_555 B DC 4 N3 ? ? A DG 8 B DC 15 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog20 hydrog ? ? A DG 8 N2 ? ? ? 1_555 B DC 4 O2 ? ? A DG 8 B DC 15 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog21 hydrog ? ? A DG 8 O6 ? ? ? 1_555 B DC 4 N4 ? ? A DG 8 B DC 15 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog22 hydrog ? ? A DA 9 N1 ? ? ? 1_555 B DT 3 N3 ? ? A DA 9 B DT 14 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog23 hydrog ? ? A DA 9 N6 ? ? ? 1_555 B DT 3 O4 ? ? A DA 9 B DT 14 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog24 hydrog ? ? A DA 10 N1 ? ? ? 1_555 B DT 2 N3 ? ? A DA 10 B DT 13 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog25 hydrog ? ? A DA 10 N6 ? ? ? 1_555 B DT 2 O4 ? ? A DA 10 B DT 13 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog26 hydrog ? ? A DG 11 N1 ? ? ? 1_555 B DC 1 N3 ? ? A DG 11 B DC 12 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog27 hydrog ? ? A DG 11 N2 ? ? ? 1_555 B DC 1 O2 ? ? A DG 11 B DC 12 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog28 hydrog ? ? A DG 11 O6 ? ? ? 1_555 B DC 1 N4 ? ? A DG 11 B DC 12 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +# +loop_ +_struct_conn_type.id +_struct_conn_type.criteria +_struct_conn_type.reference +covale ? ? +hydrog ? ? +# +_database_PDB_matrix.entry_id 1K5E +_database_PDB_matrix.origx[1][1] 1.000000 +_database_PDB_matrix.origx[1][2] 0.000000 +_database_PDB_matrix.origx[1][3] 0.000000 +_database_PDB_matrix.origx[2][1] 0.000000 +_database_PDB_matrix.origx[2][2] 1.000000 +_database_PDB_matrix.origx[2][3] 0.000000 +_database_PDB_matrix.origx[3][1] 0.000000 +_database_PDB_matrix.origx[3][2] 0.000000 +_database_PDB_matrix.origx[3][3] 1.000000 +_database_PDB_matrix.origx_vector[1] 0.00000 +_database_PDB_matrix.origx_vector[2] 0.00000 +_database_PDB_matrix.origx_vector[3] 0.00000 +# +_atom_sites.entry_id 1K5E +_atom_sites.fract_transf_matrix[1][1] 1.000000 +_atom_sites.fract_transf_matrix[1][2] 0.000000 +_atom_sites.fract_transf_matrix[1][3] 0.000000 +_atom_sites.fract_transf_matrix[2][1] 0.000000 +_atom_sites.fract_transf_matrix[2][2] 1.000000 +_atom_sites.fract_transf_matrix[2][3] 0.000000 +_atom_sites.fract_transf_matrix[3][1] 0.000000 +_atom_sites.fract_transf_matrix[3][2] 0.000000 +_atom_sites.fract_transf_matrix[3][3] 1.000000 +_atom_sites.fract_transf_vector[1] 0.00000 +_atom_sites.fract_transf_vector[2] 0.00000 +_atom_sites.fract_transf_vector[3] 0.00000 +# +loop_ +_atom_type.symbol +C +H +N +O +P +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.pdbx_formal_charge +_atom_site.auth_seq_id +_atom_site.auth_comp_id +_atom_site.auth_asym_id +_atom_site.auth_atom_id +_atom_site.pdbx_PDB_model_num +ATOM 1 O "O5'" . DC A 1 1 ? 6.008 -4.471 -3.523 1.00 1.72 ? 1 DC A "O5'" 1 +ATOM 2 C "C5'" . DC A 1 1 ? 7.170 -4.341 -4.347 1.00 1.84 ? 1 DC A "C5'" 1 +ATOM 3 C "C4'" . DC A 1 1 ? 8.048 -3.177 -3.899 1.00 1.70 ? 1 DC A "C4'" 1 +ATOM 4 O "O4'" . DC A 1 1 ? 7.328 -1.919 -3.978 1.00 1.52 ? 1 DC A "O4'" 1 +ATOM 5 C "C3'" . DC A 1 1 ? 8.476 -3.346 -2.454 1.00 1.63 ? 1 DC A "C3'" 1 +ATOM 6 O "O3'" . DC A 1 1 ? 9.818 -2.889 -2.256 1.00 1.62 ? 1 DC A "O3'" 1 +ATOM 7 C "C2'" . DC A 1 1 ? 7.489 -2.517 -1.687 1.00 1.42 ? 1 DC A "C2'" 1 +ATOM 8 C "C1'" . DC A 1 1 ? 7.084 -1.412 -2.641 1.00 1.33 ? 1 DC A "C1'" 1 +ATOM 9 N N1 . DC A 1 1 ? 5.663 -1.057 -2.465 1.00 1.21 ? 1 DC A N1 1 +ATOM 10 C C2 . DC A 1 1 ? 5.336 0.290 -2.444 1.00 1.04 ? 1 DC A C2 1 +ATOM 11 O O2 . DC A 1 1 ? 6.215 1.141 -2.565 1.00 0.99 ? 1 DC A O2 1 +ATOM 12 N N3 . DC A 1 1 ? 4.028 0.634 -2.286 1.00 0.94 ? 1 DC A N3 1 +ATOM 13 C C4 . DC A 1 1 ? 3.080 -0.304 -2.155 1.00 0.99 ? 1 DC A C4 1 +ATOM 14 N N4 . DC A 1 1 ? 1.809 0.068 -2.002 1.00 0.90 ? 1 DC A N4 1 +ATOM 15 C C5 . DC A 1 1 ? 3.414 -1.694 -2.177 1.00 1.16 ? 1 DC A C5 1 +ATOM 16 C C6 . DC A 1 1 ? 4.711 -2.024 -2.333 1.00 1.27 ? 1 DC A C6 1 +ATOM 17 H "H5'" . DC A 1 1 ? 6.858 -4.174 -5.378 1.00 1.92 ? 1 DC A "H5'" 1 +ATOM 18 H "H5''" . DC A 1 1 ? 7.749 -5.263 -4.295 1.00 1.97 ? 1 DC A "H5''" 1 +ATOM 19 H "H4'" . DC A 1 1 ? 8.931 -3.123 -4.533 1.00 1.78 ? 1 DC A "H4'" 1 +ATOM 20 H "H3'" . DC A 1 1 ? 8.382 -4.394 -2.160 1.00 1.74 ? 1 DC A "H3'" 1 +ATOM 21 H "H2'" . DC A 1 1 ? 6.624 -3.118 -1.410 1.00 1.43 ? 1 DC A "H2'" 1 +ATOM 22 H "H2''" . DC A 1 1 ? 7.956 -2.096 -0.798 1.00 1.33 ? 1 DC A "H2''" 1 +ATOM 23 H "H1'" . DC A 1 1 ? 7.703 -0.532 -2.465 1.00 1.23 ? 1 DC A "H1'" 1 +ATOM 24 H H41 . DC A 1 1 ? 1.567 1.048 -1.986 1.00 0.81 ? 1 DC A H41 1 +ATOM 25 H H42 . DC A 1 1 ? 1.087 -0.632 -1.902 1.00 0.93 ? 1 DC A H42 1 +ATOM 26 H H5 . DC A 1 1 ? 2.646 -2.461 -2.070 1.00 1.21 ? 1 DC A H5 1 +ATOM 27 H H6 . DC A 1 1 ? 5.003 -3.073 -2.355 1.00 1.42 ? 1 DC A H6 1 +ATOM 28 H "HO5'" . DC A 1 1 ? 5.245 -4.291 -4.077 1.00 1.62 ? 1 DC A "HO5'" 1 +ATOM 29 P P . DG A 1 2 ? 10.351 -2.533 -0.781 1.00 1.53 ? 2 DG A P 1 +ATOM 30 O OP1 . DG A 1 2 ? 11.829 -2.464 -0.825 1.00 2.28 ? 2 DG A OP1 1 +ATOM 31 O OP2 . DG A 1 2 ? 9.683 -3.434 0.185 1.00 1.75 ? 2 DG A OP2 1 +ATOM 32 O "O5'" . DG A 1 2 ? 9.783 -1.045 -0.560 1.00 1.31 ? 2 DG A "O5'" 1 +ATOM 33 C "C5'" . DG A 1 2 ? 10.550 0.094 -0.958 1.00 1.22 ? 2 DG A "C5'" 1 +ATOM 34 C "C4'" . DG A 1 2 ? 10.156 1.326 -0.159 1.00 1.02 ? 2 DG A "C4'" 1 +ATOM 35 O "O4'" . DG A 1 2 ? 8.793 1.705 -0.451 1.00 0.91 ? 2 DG A "O4'" 1 +ATOM 36 C "C3'" . DG A 1 2 ? 10.251 1.039 1.331 1.00 1.03 ? 2 DG A "C3'" 1 +ATOM 37 O "O3'" . DG A 1 2 ? 11.163 1.941 1.968 1.00 0.98 ? 2 DG A "O3'" 1 +ATOM 38 C "C2'" . DG A 1 2 ? 8.852 1.219 1.861 1.00 0.90 ? 2 DG A "C2'" 1 +ATOM 39 C "C1'" . DG A 1 2 ? 8.100 1.966 0.782 1.00 0.78 ? 2 DG A "C1'" 1 +ATOM 40 N N9 . DG A 1 2 ? 6.705 1.509 0.705 1.00 0.74 ? 2 DG A N9 1 +ATOM 41 C C8 . DG A 1 2 ? 6.220 0.251 0.613 1.00 0.86 ? 2 DG A C8 1 +ATOM 42 N N7 . DG A 1 2 ? 4.937 0.107 0.556 1.00 0.79 ? 2 DG A N7 1 +ATOM 43 C C5 . DG A 1 2 ? 4.499 1.434 0.618 1.00 0.61 ? 2 DG A C5 1 +ATOM 44 C C6 . DG A 1 2 ? 3.180 1.964 0.601 1.00 0.48 ? 2 DG A C6 1 +ATOM 45 O O6 . DG A 1 2 ? 2.113 1.357 0.524 1.00 0.49 ? 2 DG A O6 1 +ATOM 46 N N1 . DG A 1 2 ? 3.187 3.352 0.683 1.00 0.33 ? 2 DG A N1 1 +ATOM 47 C C2 . DG A 1 2 ? 4.320 4.138 0.772 1.00 0.30 ? 2 DG A C2 1 +ATOM 48 N N2 . DG A 1 2 ? 4.123 5.453 0.842 1.00 0.19 ? 2 DG A N2 1 +ATOM 49 N N3 . DG A 1 2 ? 5.561 3.648 0.789 1.00 0.42 ? 2 DG A N3 1 +ATOM 50 C C4 . DG A 1 2 ? 5.580 2.299 0.710 1.00 0.58 ? 2 DG A C4 1 +ATOM 51 H "H5'" . DG A 1 2 ? 10.380 0.288 -2.016 1.00 1.25 ? 2 DG A "H5'" 1 +ATOM 52 H "H5''" . DG A 1 2 ? 11.608 -0.114 -0.797 1.00 1.30 ? 2 DG A "H5''" 1 +ATOM 53 H "H4'" . DG A 1 2 ? 10.819 2.144 -0.410 1.00 0.98 ? 2 DG A "H4'" 1 +ATOM 54 H "H3'" . DG A 1 2 ? 10.573 0.011 1.481 1.00 1.17 ? 2 DG A "H3'" 1 +ATOM 55 H "H2'" . DG A 1 2 ? 8.389 0.248 2.037 1.00 0.99 ? 2 DG A "H2'" 1 +ATOM 56 H "H2''" . DG A 1 2 ? 8.867 1.798 2.779 1.00 0.84 ? 2 DG A "H2''" 1 +ATOM 57 H "H1'" . DG A 1 2 ? 8.122 3.035 0.996 1.00 0.65 ? 2 DG A "H1'" 1 +ATOM 58 H H8 . DG A 1 2 ? 6.892 -0.608 0.588 1.00 1.01 ? 2 DG A H8 1 +ATOM 59 H H1 . DG A 1 2 ? 2.283 3.801 0.675 1.00 0.27 ? 2 DG A H1 1 +ATOM 60 H H21 . DG A 1 2 ? 3.185 5.826 0.829 1.00 0.20 ? 2 DG A H21 1 +ATOM 61 H H22 . DG A 1 2 ? 4.914 6.078 0.909 1.00 0.17 ? 2 DG A H22 1 +ATOM 62 P P . DG A 1 3 ? 10.964 2.351 3.512 1.00 0.94 ? 3 DG A P 1 +ATOM 63 O OP1 . DG A 1 3 ? 12.164 3.100 3.950 1.00 1.55 ? 3 DG A OP1 1 +ATOM 64 O OP2 . DG A 1 3 ? 10.533 1.148 4.259 1.00 1.72 ? 3 DG A OP2 1 +ATOM 65 O "O5'" . DG A 1 3 ? 9.725 3.376 3.448 1.00 0.73 ? 3 DG A "O5'" 1 +ATOM 66 C "C5'" . DG A 1 3 ? 9.898 4.693 2.916 1.00 0.62 ? 3 DG A "C5'" 1 +ATOM 67 C "C4'" . DG A 1 3 ? 8.872 5.666 3.487 1.00 0.49 ? 3 DG A "C4'" 1 +ATOM 68 O "O4'" . DG A 1 3 ? 7.534 5.311 3.059 1.00 0.40 ? 3 DG A "O4'" 1 +ATOM 69 C "C3'" . DG A 1 3 ? 8.900 5.639 5.010 1.00 0.59 ? 3 DG A "C3'" 1 +ATOM 70 O "O3'" . DG A 1 3 ? 9.090 6.958 5.538 1.00 0.57 ? 3 DG A "O3'" 1 +ATOM 71 C "C2'" . DG A 1 3 ? 7.565 5.075 5.417 1.00 0.57 ? 3 DG A "C2'" 1 +ATOM 72 C "C1'" . DG A 1 3 ? 6.668 5.223 4.207 1.00 0.41 ? 3 DG A "C1'" 1 +ATOM 73 N N9 . DG A 1 3 ? 5.748 4.081 4.090 1.00 0.42 ? 3 DG A N9 1 +ATOM 74 C C8 . DG A 1 3 ? 6.027 2.762 4.001 1.00 0.54 ? 3 DG A C8 1 +ATOM 75 N N7 . DG A 1 3 ? 5.032 1.944 3.900 1.00 0.53 ? 3 DG A N7 1 +ATOM 76 C C5 . DG A 1 3 ? 3.942 2.820 3.925 1.00 0.37 ? 3 DG A C5 1 +ATOM 77 C C6 . DG A 1 3 ? 2.549 2.546 3.850 1.00 0.29 ? 3 DG A C6 1 +ATOM 78 O O6 . DG A 1 3 ? 1.989 1.457 3.745 1.00 0.33 ? 3 DG A O6 1 +ATOM 79 N N1 . DG A 1 3 ? 1.797 3.712 3.911 1.00 0.18 ? 3 DG A N1 1 +ATOM 80 C C2 . DG A 1 3 ? 2.314 4.988 4.031 1.00 0.19 ? 3 DG A C2 1 +ATOM 81 N N2 . DG A 1 3 ? 1.430 5.984 4.072 1.00 0.24 ? 3 DG A N2 1 +ATOM 82 N N3 . DG A 1 3 ? 3.621 5.253 4.100 1.00 0.23 ? 3 DG A N3 1 +ATOM 83 C C4 . DG A 1 3 ? 4.374 4.132 4.042 1.00 0.32 ? 3 DG A C4 1 +ATOM 84 H "H5'" . DG A 1 3 ? 9.790 4.656 1.833 1.00 0.60 ? 3 DG A "H5'" 1 +ATOM 85 H "H5''" . DG A 1 3 ? 10.899 5.047 3.163 1.00 0.67 ? 3 DG A "H5''" 1 +ATOM 86 H "H4'" . DG A 1 3 ? 9.102 6.674 3.141 1.00 0.42 ? 3 DG A "H4'" 1 +ATOM 87 H "H3'" . DG A 1 3 ? 9.699 4.978 5.351 1.00 0.70 ? 3 DG A "H3'" 1 +ATOM 88 H "H2'" . DG A 1 3 ? 7.668 4.022 5.680 1.00 0.66 ? 3 DG A "H2'" 1 +ATOM 89 H "H2''" . DG A 1 3 ? 7.158 5.631 6.255 1.00 0.59 ? 3 DG A "H2''" 1 +ATOM 90 H "H1'" . DG A 1 3 ? 6.089 6.140 4.294 1.00 0.33 ? 3 DG A "H1'" 1 +ATOM 91 H H8 . DG A 1 3 ? 7.054 2.407 4.018 1.00 0.65 ? 3 DG A H8 1 +ATOM 92 H H1 . DG A 1 3 ? 0.794 3.596 3.864 1.00 0.14 ? 3 DG A H1 1 +ATOM 93 H H21 . DG A 1 3 ? 0.441 5.785 4.019 1.00 0.27 ? 3 DG A H21 1 +ATOM 94 H H22 . DG A 1 3 ? 1.748 6.939 4.157 1.00 0.30 ? 3 DG A H22 1 +ATOM 95 P P . DA A 1 4 ? 8.787 7.279 7.086 1.00 0.73 ? 4 DA A P 1 +ATOM 96 O OP1 . DA A 1 4 ? 9.300 8.633 7.388 1.00 1.01 ? 4 DA A OP1 1 +ATOM 97 O OP2 . DA A 1 4 ? 9.233 6.122 7.895 1.00 1.92 ? 4 DA A OP2 1 +ATOM 98 O "O5'" . DA A 1 4 ? 7.180 7.330 7.126 1.00 0.61 ? 4 DA A "O5'" 1 +ATOM 99 C "C5'" . DA A 1 4 ? 6.468 8.421 6.537 1.00 0.59 ? 4 DA A "C5'" 1 +ATOM 100 C "C4'" . DA A 1 4 ? 4.996 8.385 6.924 1.00 0.58 ? 4 DA A "C4'" 1 +ATOM 101 O "O4'" . DA A 1 4 ? 4.372 7.192 6.415 1.00 0.53 ? 4 DA A "O4'" 1 +ATOM 102 C "C3'" . DA A 1 4 ? 4.858 8.348 8.442 1.00 0.61 ? 4 DA A "C3'" 1 +ATOM 103 O "O3'" . DA A 1 4 ? 4.232 9.541 8.922 1.00 0.64 ? 4 DA A "O3'" 1 +ATOM 104 C "C2'" . DA A 1 4 ? 4.019 7.120 8.730 1.00 0.58 ? 4 DA A "C2'" 1 +ATOM 105 C "C1'" . DA A 1 4 ? 3.434 6.720 7.394 1.00 0.53 ? 4 DA A "C1'" 1 +ATOM 106 N N9 . DA A 1 4 ? 3.305 5.256 7.301 1.00 0.50 ? 4 DA A N9 1 +ATOM 107 C C8 . DA A 1 4 ? 4.281 4.328 7.195 1.00 0.50 ? 4 DA A C8 1 +ATOM 108 N N7 . DA A 1 4 ? 3.924 3.089 7.123 1.00 0.48 ? 4 DA A N7 1 +ATOM 109 C C5 . DA A 1 4 ? 2.532 3.194 7.189 1.00 0.46 ? 4 DA A C5 1 +ATOM 110 C C6 . DA A 1 4 ? 1.509 2.240 7.166 1.00 0.43 ? 4 DA A C6 1 +ATOM 111 N N6 . DA A 1 4 ? 1.737 0.930 7.064 1.00 0.42 ? 4 DA A N6 1 +ATOM 112 N N1 . DA A 1 4 ? 0.245 2.686 7.251 1.00 0.43 ? 4 DA A N1 1 +ATOM 113 C C2 . DA A 1 4 ? -0.006 3.993 7.353 1.00 0.45 ? 4 DA A C2 1 +ATOM 114 N N3 . DA A 1 4 ? 0.884 4.983 7.384 1.00 0.47 ? 4 DA A N3 1 +ATOM 115 C C4 . DA A 1 4 ? 2.144 4.511 7.298 1.00 0.48 ? 4 DA A C4 1 +ATOM 116 H "H5'" . DA A 1 4 ? 6.552 8.358 5.455 1.00 0.56 ? 4 DA A "H5'" 1 +ATOM 117 H "H5''" . DA A 1 4 ? 6.905 9.360 6.876 1.00 0.63 ? 4 DA A "H5''" 1 +ATOM 118 H "H4'" . DA A 1 4 ? 4.487 9.263 6.527 1.00 0.57 ? 4 DA A "H4'" 1 +ATOM 119 H "H3'" . DA A 1 4 ? 5.845 8.230 8.895 1.00 0.64 ? 4 DA A "H3'" 1 +ATOM 120 H "H2'" . DA A 1 4 ? 4.647 6.316 9.117 1.00 0.58 ? 4 DA A "H2'" 1 +ATOM 121 H "H2''" . DA A 1 4 ? 3.224 7.359 9.438 1.00 0.59 ? 4 DA A "H2''" 1 +ATOM 122 H "H1'" . DA A 1 4 ? 2.464 7.193 7.248 1.00 0.52 ? 4 DA A "H1'" 1 +ATOM 123 H H8 . DA A 1 4 ? 5.331 4.621 7.172 1.00 0.52 ? 4 DA A H8 1 +ATOM 124 H H61 . DA A 1 4 ? 0.962 0.281 7.049 1.00 0.40 ? 4 DA A H61 1 +ATOM 125 H H62 . DA A 1 4 ? 2.684 0.586 6.999 1.00 0.43 ? 4 DA A H62 1 +ATOM 126 H H2 . DA A 1 4 ? -1.056 4.280 7.418 1.00 0.45 ? 4 DA A H2 1 +ATOM 127 P P . DC A 1 5 ? 3.734 9.650 10.445 1.00 0.64 ? 5 DC A P 1 +ATOM 128 O OP1 . DC A 1 5 ? 3.402 11.064 10.728 1.00 1.86 ? 5 DC A OP1 1 +ATOM 129 O OP2 . DC A 1 5 ? 4.703 8.931 11.304 1.00 0.80 ? 5 DC A OP2 1 +ATOM 130 O "O5'" . DC A 1 5 ? 2.368 8.807 10.414 1.00 0.63 ? 5 DC A "O5'" 1 +ATOM 131 C "C5'" . DC A 1 5 ? 1.120 9.452 10.161 1.00 0.63 ? 5 DC A "C5'" 1 +ATOM 132 C "C4'" . DC A 1 5 ? -0.034 8.628 10.712 1.00 0.58 ? 5 DC A "C4'" 1 +ATOM 133 O "O4'" . DC A 1 5 ? -0.022 7.303 10.128 1.00 0.56 ? 5 DC A "O4'" 1 +ATOM 134 C "C3'" . DC A 1 5 ? 0.139 8.446 12.221 1.00 0.54 ? 5 DC A "C3'" 1 +ATOM 135 O "O3'" . DC A 1 5 ? -0.981 9.002 12.923 1.00 0.52 ? 5 DC A "O3'" 1 +ATOM 136 C "C2'" . DC A 1 5 ? 0.233 6.941 12.428 1.00 0.51 ? 5 DC A "C2'" 1 +ATOM 137 C "C1'" . DC A 1 5 ? -0.319 6.343 11.159 1.00 0.52 ? 5 DC A "C1'" 1 +ATOM 138 N N1 . DC A 1 5 ? 0.340 5.063 10.883 1.00 0.51 ? 5 DC A N1 1 +ATOM 139 C C2 . DC A 1 5 ? -0.462 3.955 10.693 1.00 0.49 ? 5 DC A C2 1 +ATOM 140 O O2 . DC A 1 5 ? -1.684 4.064 10.756 1.00 0.48 ? 5 DC A O2 1 +ATOM 141 N N3 . DC A 1 5 ? 0.138 2.759 10.439 1.00 0.48 ? 5 DC A N3 1 +ATOM 142 C C4 . DC A 1 5 ? 1.474 2.662 10.375 1.00 0.49 ? 5 DC A C4 1 +ATOM 143 N N4 . DC A 1 5 ? 2.030 1.474 10.122 1.00 0.49 ? 5 DC A N4 1 +ATOM 144 C C5 . DC A 1 5 ? 2.306 3.815 10.574 1.00 0.51 ? 5 DC A C5 1 +ATOM 145 C C6 . DC A 1 5 ? 1.692 4.991 10.825 1.00 0.52 ? 5 DC A C6 1 +ATOM 146 H "H5'" . DC A 1 5 ? 0.991 9.576 9.085 1.00 0.69 ? 5 DC A "H5'" 1 +ATOM 147 H "H5''" . DC A 1 5 ? 1.120 10.433 10.637 1.00 0.62 ? 5 DC A "H5''" 1 +ATOM 148 H "H4'" . DC A 1 5 ? -0.978 9.131 10.494 1.00 0.59 ? 5 DC A "H4'" 1 +ATOM 149 H "H3'" . DC A 1 5 ? 1.066 8.933 12.545 1.00 0.55 ? 5 DC A "H3'" 1 +ATOM 150 H "H2'" . DC A 1 5 ? 1.272 6.630 12.566 1.00 0.51 ? 5 DC A "H2'" 1 +ATOM 151 H "H2''" . DC A 1 5 ? -0.363 6.634 13.276 1.00 0.47 ? 5 DC A "H2''" 1 +ATOM 152 H "H1'" . DC A 1 5 ? -1.396 6.186 11.247 1.00 0.50 ? 5 DC A "H1'" 1 +ATOM 153 H H41 . DC A 1 5 ? 1.446 0.662 9.982 1.00 0.48 ? 5 DC A H41 1 +ATOM 154 H H42 . DC A 1 5 ? 3.036 1.388 10.070 1.00 0.50 ? 5 DC A H42 1 +ATOM 155 H H5 . DC A 1 5 ? 3.394 3.743 10.522 1.00 0.53 ? 5 DC A H5 1 +ATOM 156 H H6 . DC A 1 5 ? 2.280 5.897 10.990 1.00 0.53 ? 5 DC A H6 1 +HETATM 157 P P . ABR A 1 6 ? -1.375 8.492 14.399 1.00 0.47 ? 6 ABR A P 1 +HETATM 158 O OP1 . ABR A 1 6 ? -2.082 9.591 15.095 1.00 1.73 ? 6 ABR A OP1 1 +HETATM 159 O OP2 . ABR A 1 6 ? -0.179 7.877 15.017 1.00 0.84 ? 6 ABR A OP2 1 +HETATM 160 O "O5'" . ABR A 1 6 ? -2.442 7.324 14.093 1.00 0.48 ? 6 ABR A "O5'" 1 +HETATM 161 C "C5'" . ABR A 1 6 ? -3.760 7.654 13.644 1.00 0.48 ? 6 ABR A "C5'" 1 +HETATM 162 C "C4'" . ABR A 1 6 ? -4.726 6.486 13.807 1.00 0.46 ? 6 ABR A "C4'" 1 +HETATM 163 O "O4'" . ABR A 1 6 ? -4.230 5.308 13.125 1.00 0.45 ? 6 ABR A "O4'" 1 +HETATM 164 C "C1'" . ABR A 1 6 ? -4.169 4.206 14.051 1.00 0.40 ? 6 ABR A "C1'" 1 +HETATM 165 N N9 . ABR A 1 6 ? -2.933 3.429 13.870 1.00 0.39 ? 6 ABR A N9 1 +HETATM 166 C C4 . ABR A 1 6 ? -2.829 2.165 13.336 1.00 0.39 ? 6 ABR A C4 1 +HETATM 167 N N3 . ABR A 1 6 ? -3.851 1.416 12.876 1.00 0.40 ? 6 ABR A N3 1 +HETATM 168 C C2 . ABR A 1 6 ? -3.434 0.243 12.422 1.00 0.40 ? 6 ABR A C2 1 +HETATM 169 N N1 . ABR A 1 6 ? -2.185 -0.210 12.391 1.00 0.40 ? 6 ABR A N1 1 +HETATM 170 C C6 . ABR A 1 6 ? -1.151 0.558 12.861 1.00 0.39 ? 6 ABR A C6 1 +HETATM 171 N N6 . ABR A 1 6 ? 0.121 0.070 12.825 1.00 0.40 ? 6 ABR A N6 1 +HETATM 172 C CA . ABR A 1 6 ? 1.417 0.637 14.839 1.00 0.33 ? 6 ABR A CA 1 +HETATM 173 O OA . ABR A 1 6 ? 0.183 0.915 15.484 1.00 0.29 ? 6 ABR A OA 1 +HETATM 174 C CB . ABR A 1 6 ? 1.266 0.865 13.342 1.00 0.39 ? 6 ABR A CB 1 +HETATM 175 C CS6 . ABR A 1 6 ? 2.488 1.552 15.378 1.00 0.32 ? 6 ABR A CS6 1 +HETATM 176 C CS1 . ABR A 1 6 ? 2.309 2.939 15.331 1.00 0.33 ? 6 ABR A CS1 1 +HETATM 177 C CS5 . ABR A 1 6 ? 3.661 1.015 15.924 1.00 0.32 ? 6 ABR A CS5 1 +HETATM 178 C CS2 . ABR A 1 6 ? 3.301 3.791 15.830 1.00 0.32 ? 6 ABR A CS2 1 +HETATM 179 C CS4 . ABR A 1 6 ? 4.654 1.868 16.422 1.00 0.33 ? 6 ABR A CS4 1 +HETATM 180 C CS3 . ABR A 1 6 ? 4.474 3.255 16.375 1.00 0.32 ? 6 ABR A CS3 1 +HETATM 181 C C5 . ABR A 1 6 ? -1.490 1.831 13.369 1.00 0.38 ? 6 ABR A C5 1 +HETATM 182 N N7 . ABR A 1 6 ? -0.738 2.881 13.923 1.00 0.38 ? 6 ABR A N7 1 +HETATM 183 C C8 . ABR A 1 6 ? -1.663 3.758 14.181 1.00 0.38 ? 6 ABR A C8 1 +HETATM 184 C "C2'" . ABR A 1 6 ? -4.235 4.801 15.441 1.00 0.38 ? 6 ABR A "C2'" 1 +HETATM 185 C "C3'" . ABR A 1 6 ? -4.892 6.141 15.278 1.00 0.41 ? 6 ABR A "C3'" 1 +HETATM 186 O "O3'" . ABR A 1 6 ? -6.277 6.078 15.634 1.00 0.42 ? 6 ABR A "O3'" 1 +HETATM 187 H "H5'" . ABR A 1 6 ? -3.714 7.930 12.595 1.00 0.49 ? 6 ABR A "H5'" 1 +HETATM 188 H "H5''" . ABR A 1 6 ? -4.128 8.502 14.219 1.00 0.49 ? 6 ABR A "H5''" 1 +HETATM 189 H "H4'" . ABR A 1 6 ? -5.693 6.762 13.389 1.00 0.48 ? 6 ABR A "H4'" 1 +HETATM 190 H "H1'" . ABR A 1 6 ? -5.030 3.553 13.902 1.00 0.40 ? 6 ABR A "H1'" 1 +HETATM 191 H H2 . ABR A 1 6 ? -4.200 -0.424 12.027 1.00 0.41 ? 6 ABR A H2 1 +HETATM 192 H H6 . ABR A 1 6 ? 0.289 -0.851 12.445 1.00 0.41 ? 6 ABR A H6 1 +HETATM 193 H HA . ABR A 1 6 ? 1.695 -0.381 15.013 1.00 0.32 ? 6 ABR A HA 1 +HETATM 194 H HOA . ABR A 1 6 ? -0.265 1.596 14.975 1.00 0.31 ? 6 ABR A HOA 1 +HETATM 195 H HB1 . ABR A 1 6 ? 1.096 1.896 13.168 1.00 0.40 ? 6 ABR A HB1 1 +HETATM 196 H HB2 . ABR A 1 6 ? 2.168 0.562 12.835 1.00 0.42 ? 6 ABR A HB2 1 +HETATM 197 H HS1 . ABR A 1 6 ? 1.405 3.352 14.909 1.00 0.34 ? 6 ABR A HS1 1 +HETATM 198 H HS5 . ABR A 1 6 ? 3.800 -0.055 15.960 1.00 0.33 ? 6 ABR A HS5 1 +HETATM 199 H HS2 . ABR A 1 6 ? 3.162 4.862 15.793 1.00 0.33 ? 6 ABR A HS2 1 +HETATM 200 H HS4 . ABR A 1 6 ? 5.559 1.455 16.844 1.00 0.34 ? 6 ABR A HS4 1 +HETATM 201 H HS3 . ABR A 1 6 ? 5.239 3.913 16.760 1.00 0.32 ? 6 ABR A HS3 1 +HETATM 202 H H8 . ABR A 1 6 ? -1.431 4.732 14.631 1.00 0.38 ? 6 ABR A H8 1 +HETATM 203 H "H2'" . ABR A 1 6 ? -3.231 4.926 15.846 1.00 0.36 ? 6 ABR A "H2'" 1 +HETATM 204 H "H2''" . ABR A 1 6 ? -4.827 4.168 16.093 1.00 0.35 ? 6 ABR A "H2''" 1 +HETATM 205 H "H3'" . ABR A 1 6 ? -4.375 6.883 15.889 1.00 0.41 ? 6 ABR A "H3'" 1 +ATOM 206 P P . DA A 1 7 ? -6.803 5.006 16.719 1.00 0.44 ? 7 DA A P 1 +ATOM 207 O OP1 . DA A 1 7 ? -7.989 5.583 17.392 1.00 1.61 ? 7 DA A OP1 1 +ATOM 208 O OP2 . DA A 1 7 ? -5.643 4.550 17.520 1.00 1.04 ? 7 DA A OP2 1 +ATOM 209 O "O5'" . DA A 1 7 ? -7.292 3.770 15.803 1.00 0.46 ? 7 DA A "O5'" 1 +ATOM 210 C "C5'" . DA A 1 7 ? -8.669 3.642 15.419 1.00 0.44 ? 7 DA A "C5'" 1 +ATOM 211 C "C4'" . DA A 1 7 ? -9.171 2.202 15.555 1.00 0.40 ? 7 DA A "C4'" 1 +ATOM 212 O "O4'" . DA A 1 7 ? -8.128 1.252 15.232 1.00 0.36 ? 7 DA A "O4'" 1 +ATOM 213 C "C3'" . DA A 1 7 ? -9.597 1.915 16.980 1.00 0.38 ? 7 DA A "C3'" 1 +ATOM 214 O "O3'" . DA A 1 7 ? -10.741 1.053 17.020 1.00 0.38 ? 7 DA A "O3'" 1 +ATOM 215 C "C2'" . DA A 1 7 ? -8.406 1.248 17.598 1.00 0.31 ? 7 DA A "C2'" 1 +ATOM 216 C "C1'" . DA A 1 7 ? -7.638 0.628 16.444 1.00 0.29 ? 7 DA A "C1'" 1 +ATOM 217 N N9 . DA A 1 7 ? -6.195 0.870 16.590 1.00 0.26 ? 7 DA A N9 1 +ATOM 218 C C8 . DA A 1 7 ? -5.554 1.991 16.986 1.00 0.25 ? 7 DA A C8 1 +ATOM 219 N N7 . DA A 1 7 ? -4.263 1.963 17.020 1.00 0.23 ? 7 DA A N7 1 +ATOM 220 C C5 . DA A 1 7 ? -4.001 0.657 16.593 1.00 0.22 ? 7 DA A C5 1 +ATOM 221 C C6 . DA A 1 7 ? -2.813 -0.057 16.394 1.00 0.20 ? 7 DA A C6 1 +ATOM 222 N N6 . DA A 1 7 ? -1.603 0.463 16.610 1.00 0.20 ? 7 DA A N6 1 +ATOM 223 N N1 . DA A 1 7 ? -2.921 -1.326 15.966 1.00 0.21 ? 7 DA A N1 1 +ATOM 224 C C2 . DA A 1 7 ? -4.123 -1.868 15.744 1.00 0.21 ? 7 DA A C2 1 +ATOM 225 N N3 . DA A 1 7 ? -5.306 -1.284 15.900 1.00 0.23 ? 7 DA A N3 1 +ATOM 226 C C4 . DA A 1 7 ? -5.173 -0.014 16.329 1.00 0.23 ? 7 DA A C4 1 +ATOM 227 H "H5'" . DA A 1 7 ? -8.777 3.960 14.382 1.00 0.44 ? 7 DA A "H5'" 1 +ATOM 228 H "H5''" . DA A 1 7 ? -9.277 4.289 16.053 1.00 0.44 ? 7 DA A "H5''" 1 +ATOM 229 H "H4'" . DA A 1 7 ? -10.019 2.048 14.888 1.00 0.44 ? 7 DA A "H4'" 1 +ATOM 230 H "H3'" . DA A 1 7 ? -9.809 2.852 17.496 1.00 0.40 ? 7 DA A "H3'" 1 +ATOM 231 H "H2'" . DA A 1 7 ? -7.785 1.981 18.114 1.00 0.30 ? 7 DA A "H2'" 1 +ATOM 232 H "H2''" . DA A 1 7 ? -8.735 0.479 18.290 1.00 0.28 ? 7 DA A "H2''" 1 +ATOM 233 H "H1'" . DA A 1 7 ? -7.827 -0.446 16.411 1.00 0.27 ? 7 DA A "H1'" 1 +ATOM 234 H H8 . DA A 1 7 ? -6.112 2.883 17.269 1.00 0.28 ? 7 DA A H8 1 +ATOM 235 H H61 . DA A 1 7 ? -0.777 -0.096 16.451 1.00 0.70 ? 7 DA A H61 1 +ATOM 236 H H62 . DA A 1 7 ? -1.512 1.416 16.934 1.00 1.06 ? 7 DA A H62 1 +ATOM 237 H H2 . DA A 1 7 ? -4.136 -2.903 15.400 1.00 0.21 ? 7 DA A H2 1 +ATOM 238 P P . DG A 1 8 ? -11.116 0.243 18.364 1.00 0.37 ? 8 DG A P 1 +ATOM 239 O OP1 . DG A 1 8 ? -12.531 -0.181 18.266 1.00 1.23 ? 8 DG A OP1 1 +ATOM 240 O OP2 . DG A 1 8 ? -10.664 1.041 19.525 1.00 1.43 ? 8 DG A OP2 1 +ATOM 241 O "O5'" . DG A 1 8 ? -10.189 -1.074 18.267 1.00 0.32 ? 8 DG A "O5'" 1 +ATOM 242 C "C5'" . DG A 1 8 ? -10.583 -2.176 17.444 1.00 0.31 ? 8 DG A "C5'" 1 +ATOM 243 C "C4'" . DG A 1 8 ? -9.784 -3.441 17.754 1.00 0.25 ? 8 DG A "C4'" 1 +ATOM 244 O "O4'" . DG A 1 8 ? -8.379 -3.237 17.478 1.00 0.22 ? 8 DG A "O4'" 1 +ATOM 245 C "C3'" . DG A 1 8 ? -9.923 -3.831 19.224 1.00 0.24 ? 8 DG A "C3'" 1 +ATOM 246 O "O3'" . DG A 1 8 ? -10.459 -5.151 19.360 1.00 0.23 ? 8 DG A "O3'" 1 +ATOM 247 C "C2'" . DG A 1 8 ? -8.529 -3.753 19.787 1.00 0.19 ? 8 DG A "C2'" 1 +ATOM 248 C "C1'" . DG A 1 8 ? -7.598 -3.710 18.591 1.00 0.16 ? 8 DG A "C1'" 1 +ATOM 249 N N9 . DG A 1 8 ? -6.472 -2.802 18.846 1.00 0.14 ? 8 DG A N9 1 +ATOM 250 C C8 . DG A 1 8 ? -6.491 -1.494 19.183 1.00 0.16 ? 8 DG A C8 1 +ATOM 251 N N7 . DG A 1 8 ? -5.360 -0.900 19.348 1.00 0.13 ? 8 DG A N7 1 +ATOM 252 C C5 . DG A 1 8 ? -4.459 -1.935 19.090 1.00 0.09 ? 8 DG A C5 1 +ATOM 253 C C6 . DG A 1 8 ? -3.044 -1.925 19.105 1.00 0.07 ? 8 DG A C6 1 +ATOM 254 O O6 . DG A 1 8 ? -2.294 -0.987 19.356 1.00 0.06 ? 8 DG A O6 1 +ATOM 255 N N1 . DG A 1 8 ? -2.522 -3.171 18.789 1.00 0.08 ? 8 DG A N1 1 +ATOM 256 C C2 . DG A 1 8 ? -3.267 -4.295 18.494 1.00 0.08 ? 8 DG A C2 1 +ATOM 257 N N2 . DG A 1 8 ? -2.578 -5.402 18.215 1.00 0.10 ? 8 DG A N2 1 +ATOM 258 N N3 . DG A 1 8 ? -4.604 -4.313 18.476 1.00 0.08 ? 8 DG A N3 1 +ATOM 259 C C4 . DG A 1 8 ? -5.133 -3.106 18.781 1.00 0.10 ? 8 DG A C4 1 +ATOM 260 H "H5'" . DG A 1 8 ? -10.424 -1.907 16.402 1.00 0.33 ? 8 DG A "H5'" 1 +ATOM 261 H "H5''" . DG A 1 8 ? -11.642 -2.378 17.603 1.00 0.33 ? 8 DG A "H5''" 1 +ATOM 262 H "H4'" . DG A 1 8 ? -10.151 -4.255 17.132 1.00 0.26 ? 8 DG A "H4'" 1 +ATOM 263 H "H3'" . DG A 1 8 ? -10.564 -3.111 19.734 1.00 0.28 ? 8 DG A "H3'" 1 +ATOM 264 H "H2'" . DG A 1 8 ? -8.414 -2.850 20.386 1.00 0.21 ? 8 DG A "H2'" 1 +ATOM 265 H "H2''" . DG A 1 8 ? -8.323 -4.634 20.392 1.00 0.16 ? 8 DG A "H2''" 1 +ATOM 266 H "H1'" . DG A 1 8 ? -7.218 -4.708 18.374 1.00 0.13 ? 8 DG A "H1'" 1 +ATOM 267 H H8 . DG A 1 8 ? -7.430 -0.965 19.314 1.00 0.20 ? 8 DG A H8 1 +ATOM 268 H H1 . DG A 1 8 ? -1.516 -3.240 18.781 1.00 0.10 ? 8 DG A H1 1 +ATOM 269 H H21 . DG A 1 8 ? -1.569 -5.387 18.230 1.00 0.13 ? 8 DG A H21 1 +ATOM 270 H H22 . DG A 1 8 ? -3.067 -6.257 17.990 1.00 0.10 ? 8 DG A H22 1 +ATOM 271 P P . DA A 1 9 ? -9.941 -6.132 20.529 1.00 0.21 ? 9 DA A P 1 +ATOM 272 O OP1 . DA A 1 9 ? -10.731 -7.382 20.465 1.00 1.19 ? 9 DA A OP1 1 +ATOM 273 O OP2 . DA A 1 9 ? -9.881 -5.361 21.791 1.00 1.41 ? 9 DA A OP2 1 +ATOM 274 O "O5'" . DA A 1 9 ? -8.434 -6.459 20.070 1.00 0.14 ? 9 DA A "O5'" 1 +ATOM 275 C "C5'" . DA A 1 9 ? -8.086 -7.751 19.562 1.00 0.06 ? 9 DA A "C5'" 1 +ATOM 276 C "C4'" . DA A 1 9 ? -6.736 -8.211 20.099 1.00 0.08 ? 9 DA A "C4'" 1 +ATOM 277 O "O4'" . DA A 1 9 ? -5.741 -7.187 19.886 1.00 0.07 ? 9 DA A "O4'" 1 +ATOM 278 C "C3'" . DA A 1 9 ? -6.823 -8.472 21.599 1.00 0.16 ? 9 DA A "C3'" 1 +ATOM 279 O "O3'" . DA A 1 9 ? -6.485 -9.830 21.903 1.00 0.23 ? 9 DA A "O3'" 1 +ATOM 280 C "C2'" . DA A 1 9 ? -5.845 -7.512 22.228 1.00 0.20 ? 9 DA A "C2'" 1 +ATOM 281 C "C1'" . DA A 1 9 ? -4.978 -7.007 21.091 1.00 0.13 ? 9 DA A "C1'" 1 +ATOM 282 N N9 . DA A 1 9 ? -4.655 -5.583 21.274 1.00 0.10 ? 9 DA A N9 1 +ATOM 283 C C8 . DA A 1 9 ? -5.486 -4.514 21.321 1.00 0.11 ? 9 DA A C8 1 +ATOM 284 N N7 . DA A 1 9 ? -4.951 -3.351 21.490 1.00 0.13 ? 9 DA A N7 1 +ATOM 285 C C5 . DA A 1 9 ? -3.593 -3.675 21.566 1.00 0.10 ? 9 DA A C5 1 +ATOM 286 C C6 . DA A 1 9 ? -2.443 -2.900 21.743 1.00 0.09 ? 9 DA A C6 1 +ATOM 287 N N6 . DA A 1 9 ? -2.476 -1.574 21.885 1.00 0.12 ? 9 DA A N6 1 +ATOM 288 N N1 . DA A 1 9 ? -1.260 -3.542 21.770 1.00 0.11 ? 9 DA A N1 1 +ATOM 289 C C2 . DA A 1 9 ? -1.209 -4.870 21.631 1.00 0.15 ? 9 DA A C2 1 +ATOM 290 N N3 . DA A 1 9 ? -2.234 -5.699 21.458 1.00 0.15 ? 9 DA A N3 1 +ATOM 291 C C4 . DA A 1 9 ? -3.405 -5.032 21.435 1.00 0.11 ? 9 DA A C4 1 +ATOM 292 H "H5'" . DA A 1 9 ? -8.040 -7.703 18.476 1.00 0.09 ? 9 DA A "H5'" 1 +ATOM 293 H "H5''" . DA A 1 9 ? -8.851 -8.469 19.857 1.00 0.08 ? 9 DA A "H5''" 1 +ATOM 294 H "H4'" . DA A 1 9 ? -6.430 -9.122 19.586 1.00 0.12 ? 9 DA A "H4'" 1 +ATOM 295 H "H3'" . DA A 1 9 ? -7.832 -8.249 21.951 1.00 0.19 ? 9 DA A "H3'" 1 +ATOM 296 H "H2'" . DA A 1 9 ? -6.377 -6.682 22.693 1.00 0.22 ? 9 DA A "H2'" 1 +ATOM 297 H "H2''" . DA A 1 9 ? -5.235 -8.029 22.968 1.00 0.27 ? 9 DA A "H2''" 1 +ATOM 298 H "H1'" . DA A 1 9 ? -4.058 -7.588 21.041 1.00 0.18 ? 9 DA A "H1'" 1 +ATOM 299 H H8 . DA A 1 9 ? -6.565 -4.633 21.216 1.00 0.13 ? 9 DA A H8 1 +ATOM 300 H H61 . DA A 1 9 ? -1.618 -1.057 22.011 1.00 0.11 ? 9 DA A H61 1 +ATOM 301 H H62 . DA A 1 9 ? -3.361 -1.087 21.865 1.00 0.16 ? 9 DA A H62 1 +ATOM 302 H H2 . DA A 1 9 ? -0.216 -5.328 21.661 1.00 0.20 ? 9 DA A H2 1 +ATOM 303 P P . DA A 1 10 ? -5.814 -10.212 23.315 1.00 0.32 ? 10 DA A P 1 +ATOM 304 O OP1 . DA A 1 10 ? -5.676 -11.685 23.380 1.00 1.00 ? 10 DA A OP1 1 +ATOM 305 O OP2 . DA A 1 10 ? -6.541 -9.492 24.385 1.00 1.59 ? 10 DA A OP2 1 +ATOM 306 O "O5'" . DA A 1 10 ? -4.343 -9.572 23.186 1.00 0.30 ? 10 DA A "O5'" 1 +ATOM 307 C "C5'" . DA A 1 10 ? -3.354 -10.187 22.355 1.00 0.36 ? 10 DA A "C5'" 1 +ATOM 308 C "C4'" . DA A 1 10 ? -2.004 -10.255 23.060 1.00 0.46 ? 10 DA A "C4'" 1 +ATOM 309 O "O4'" . DA A 1 10 ? -1.356 -8.962 23.044 1.00 0.42 ? 10 DA A "O4'" 1 +ATOM 310 C "C3'" . DA A 1 10 ? -2.194 -10.673 24.509 1.00 0.54 ? 10 DA A "C3'" 1 +ATOM 311 O "O3'" . DA A 1 10 ? -1.358 -11.790 24.831 1.00 0.65 ? 10 DA A "O3'" 1 +ATOM 312 C "C2'" . DA A 1 10 ? -1.830 -9.466 25.330 1.00 0.54 ? 10 DA A "C2'" 1 +ATOM 313 C "C1'" . DA A 1 10 ? -1.150 -8.487 24.392 1.00 0.48 ? 10 DA A "C1'" 1 +ATOM 314 N N9 . DA A 1 10 ? -1.721 -7.143 24.563 1.00 0.40 ? 10 DA A N9 1 +ATOM 315 C C8 . DA A 1 10 ? -3.017 -6.775 24.653 1.00 0.36 ? 10 DA A C8 1 +ATOM 316 N N7 . DA A 1 10 ? -3.274 -5.519 24.807 1.00 0.33 ? 10 DA A N7 1 +ATOM 317 C C5 . DA A 1 10 ? -1.987 -4.971 24.824 1.00 0.34 ? 10 DA A C5 1 +ATOM 318 C C6 . DA A 1 10 ? -1.517 -3.660 24.958 1.00 0.32 ? 10 DA A C6 1 +ATOM 319 N N6 . DA A 1 10 ? -2.322 -2.607 25.108 1.00 0.32 ? 10 DA A N6 1 +ATOM 320 N N1 . DA A 1 10 ? -0.185 -3.476 24.931 1.00 0.33 ? 10 DA A N1 1 +ATOM 321 C C2 . DA A 1 10 ? 0.639 -4.516 24.782 1.00 0.37 ? 10 DA A C2 1 +ATOM 322 N N3 . DA A 1 10 ? 0.302 -5.795 24.646 1.00 0.41 ? 10 DA A N3 1 +ATOM 323 C C4 . DA A 1 10 ? -1.036 -5.955 24.676 1.00 0.38 ? 10 DA A C4 1 +ATOM 324 H "H5'" . DA A 1 10 ? -3.248 -9.607 21.439 1.00 0.32 ? 10 DA A "H5'" 1 +ATOM 325 H "H5''" . DA A 1 10 ? -3.676 -11.197 22.104 1.00 0.38 ? 10 DA A "H5''" 1 +ATOM 326 H "H4'" . DA A 1 10 ? -1.370 -10.982 22.555 1.00 0.52 ? 10 DA A "H4'" 1 +ATOM 327 H "H3'" . DA A 1 10 ? -3.242 -10.928 24.680 1.00 0.51 ? 10 DA A "H3'" 1 +ATOM 328 H "H2'" . DA A 1 10 ? -2.731 -9.015 25.745 1.00 0.52 ? 10 DA A "H2'" 1 +ATOM 329 H "H2''" . DA A 1 10 ? -1.154 -9.745 26.131 1.00 0.63 ? 10 DA A "H2''" 1 +ATOM 330 H "H1'" . DA A 1 10 ? -0.083 -8.456 24.609 1.00 0.54 ? 10 DA A "H1'" 1 +ATOM 331 H H8 . DA A 1 10 ? -3.812 -7.517 24.600 1.00 0.37 ? 10 DA A H8 1 +ATOM 332 H H61 . DA A 1 10 ? -1.931 -1.681 25.201 1.00 0.33 ? 10 DA A H61 1 +ATOM 333 H H62 . DA A 1 10 ? -3.324 -2.737 25.128 1.00 0.34 ? 10 DA A H62 1 +ATOM 334 H H2 . DA A 1 10 ? 1.705 -4.292 24.769 1.00 0.39 ? 10 DA A H2 1 +ATOM 335 P P . DG A 1 11 ? -0.942 -12.092 26.357 1.00 0.75 ? 11 DG A P 1 +ATOM 336 O OP1 . DG A 1 11 ? -0.306 -13.427 26.407 1.00 0.74 ? 11 DG A OP1 1 +ATOM 337 O OP2 . DG A 1 11 ? -2.104 -11.794 27.224 1.00 1.98 ? 11 DG A OP2 1 +ATOM 338 O "O5'" . DG A 1 11 ? 0.191 -10.985 26.635 1.00 0.78 ? 11 DG A "O5'" 1 +ATOM 339 C "C5'" . DG A 1 11 ? 1.127 -10.636 25.613 1.00 0.77 ? 11 DG A "C5'" 1 +ATOM 340 C "C4'" . DG A 1 11 ? 2.336 -9.912 26.191 1.00 0.82 ? 11 DG A "C4'" 1 +ATOM 341 O "O4'" . DG A 1 11 ? 2.094 -8.486 26.233 1.00 0.75 ? 11 DG A "O4'" 1 +ATOM 342 C "C3'" . DG A 1 11 ? 2.598 -10.387 27.612 1.00 0.92 ? 11 DG A "C3'" 1 +ATOM 343 O "O3'" . DG A 1 11 ? 3.981 -10.708 27.802 1.00 1.00 ? 11 DG A "O3'" 1 +ATOM 344 C "C2'" . DG A 1 11 ? 2.183 -9.236 28.484 1.00 0.90 ? 11 DG A "C2'" 1 +ATOM 345 C "C1'" . DG A 1 11 ? 2.213 -8.013 27.589 1.00 0.80 ? 11 DG A "C1'" 1 +ATOM 346 N N9 . DG A 1 11 ? 1.103 -7.104 27.914 1.00 0.75 ? 11 DG A N9 1 +ATOM 347 C C8 . DG A 1 11 ? -0.203 -7.388 28.120 1.00 0.74 ? 11 DG A C8 1 +ATOM 348 N N7 . DG A 1 11 ? -0.995 -6.405 28.390 1.00 0.71 ? 11 DG A N7 1 +ATOM 349 C C5 . DG A 1 11 ? -0.116 -5.318 28.364 1.00 0.69 ? 11 DG A C5 1 +ATOM 350 C C6 . DG A 1 11 ? -0.370 -3.939 28.585 1.00 0.66 ? 11 DG A C6 1 +ATOM 351 O O6 . DG A 1 11 ? -1.439 -3.393 28.849 1.00 0.66 ? 11 DG A O6 1 +ATOM 352 N N1 . DG A 1 11 ? 0.789 -3.183 28.466 1.00 0.64 ? 11 DG A N1 1 +ATOM 353 C C2 . DG A 1 11 ? 2.041 -3.685 28.171 1.00 0.66 ? 11 DG A C2 1 +ATOM 354 N N2 . DG A 1 11 ? 3.032 -2.796 28.099 1.00 0.64 ? 11 DG A N2 1 +ATOM 355 N N3 . DG A 1 11 ? 2.288 -4.982 27.962 1.00 0.70 ? 11 DG A N3 1 +ATOM 356 C C4 . DG A 1 11 ? 1.173 -5.739 28.073 1.00 0.71 ? 11 DG A C4 1 +ATOM 357 H "H5'" . DG A 1 11 ? 0.636 -9.986 24.889 1.00 0.72 ? 11 DG A "H5'" 1 +ATOM 358 H "H5''" . DG A 1 11 ? 1.462 -11.543 25.113 1.00 0.79 ? 11 DG A "H5''" 1 +ATOM 359 H "H4'" . DG A 1 11 ? 3.210 -10.112 25.572 1.00 0.84 ? 11 DG A "H4'" 1 +ATOM 360 H "H3'" . DG A 1 11 ? 1.974 -11.257 27.826 1.00 0.94 ? 11 DG A "H3'" 1 +ATOM 361 H "HO3'" . DG A 1 11 ? 4.494 -10.018 27.376 1.00 0.87 ? 11 DG A "HO3'" 1 +ATOM 362 H "H2'" . DG A 1 11 ? 1.176 -9.398 28.866 1.00 0.89 ? 11 DG A "H2'" 1 +ATOM 363 H "H2''" . DG A 1 11 ? 2.883 -9.115 29.309 1.00 0.96 ? 11 DG A "H2''" 1 +ATOM 364 H "H1'" . DG A 1 11 ? 3.161 -7.490 27.713 1.00 0.82 ? 11 DG A "H1'" 1 +ATOM 365 H H8 . DG A 1 11 ? -0.571 -8.413 28.058 1.00 0.77 ? 11 DG A H8 1 +ATOM 366 H H1 . DG A 1 11 ? 0.686 -2.188 28.610 1.00 0.62 ? 11 DG A H1 1 +ATOM 367 H H21 . DG A 1 11 ? 2.845 -1.817 28.257 1.00 0.62 ? 11 DG A H21 1 +ATOM 368 H H22 . DG A 1 11 ? 3.971 -3.103 27.886 1.00 0.67 ? 11 DG A H22 1 +ATOM 369 O "O5'" . DC B 2 1 ? 0.564 5.664 29.814 1.00 0.66 ? 12 DC B "O5'" 1 +ATOM 370 C "C5'" . DC B 2 1 ? 1.865 5.998 30.305 1.00 0.71 ? 12 DC B "C5'" 1 +ATOM 371 C "C4'" . DC B 2 1 ? 2.878 4.900 30.000 1.00 0.64 ? 12 DC B "C4'" 1 +ATOM 372 O "O4'" . DC B 2 1 ? 2.379 3.614 30.419 1.00 0.67 ? 12 DC B "O4'" 1 +ATOM 373 C "C3'" . DC B 2 1 ? 3.158 4.830 28.506 1.00 0.50 ? 12 DC B "C3'" 1 +ATOM 374 O "O3'" . DC B 2 1 ? 4.492 5.266 28.220 1.00 0.45 ? 12 DC B "O3'" 1 +ATOM 375 C "C2'" . DC B 2 1 ? 2.961 3.386 28.117 1.00 0.47 ? 12 DC B "C2'" 1 +ATOM 376 C "C1'" . DC B 2 1 ? 2.614 2.634 29.388 1.00 0.58 ? 12 DC B "C1'" 1 +ATOM 377 N N1 . DC B 2 1 ? 1.415 1.805 29.188 1.00 0.58 ? 12 DC B N1 1 +ATOM 378 C C2 . DC B 2 1 ? 1.591 0.442 29.018 1.00 0.58 ? 12 DC B C2 1 +ATOM 379 O O2 . DC B 2 1 ? 2.720 -0.043 29.030 1.00 0.59 ? 12 DC B O2 1 +ATOM 380 N N3 . DC B 2 1 ? 0.485 -0.331 28.836 1.00 0.58 ? 12 DC B N3 1 +ATOM 381 C C4 . DC B 2 1 ? -0.741 0.212 28.823 1.00 0.59 ? 12 DC B C4 1 +ATOM 382 N N4 . DC B 2 1 ? -1.804 -0.573 28.643 1.00 0.59 ? 12 DC B N4 1 +ATOM 383 C C5 . DC B 2 1 ? -0.922 1.620 29.000 1.00 0.61 ? 12 DC B C5 1 +ATOM 384 C C6 . DC B 2 1 ? 0.180 2.373 29.178 1.00 0.61 ? 12 DC B C6 1 +ATOM 385 H "H5'" . DC B 2 1 ? 1.811 6.143 31.384 1.00 0.80 ? 12 DC B "H5'" 1 +ATOM 386 H "H5''" . DC B 2 1 ? 2.194 6.926 29.837 1.00 0.73 ? 12 DC B "H5''" 1 +ATOM 387 H "H4'" . DC B 2 1 ? 3.806 5.112 30.530 1.00 0.66 ? 12 DC B "H4'" 1 +ATOM 388 H "H3'" . DC B 2 1 ? 2.438 5.451 27.969 1.00 0.50 ? 12 DC B "H3'" 1 +ATOM 389 H "H2'" . DC B 2 1 ? 2.146 3.301 27.398 1.00 0.43 ? 12 DC B "H2'" 1 +ATOM 390 H "H2''" . DC B 2 1 ? 3.878 2.987 27.689 1.00 0.42 ? 12 DC B "H2''" 1 +ATOM 391 H "H1'" . DC B 2 1 ? 3.449 1.997 29.674 1.00 0.60 ? 12 DC B "H1'" 1 +ATOM 392 H H41 . DC B 2 1 ? -1.682 -1.568 28.519 1.00 0.59 ? 12 DC B H41 1 +ATOM 393 H H42 . DC B 2 1 ? -2.731 -0.172 28.632 1.00 0.61 ? 12 DC B H42 1 +ATOM 394 H H5 . DC B 2 1 ? -1.916 2.067 28.990 1.00 0.64 ? 12 DC B H5 1 +ATOM 395 H H6 . DC B 2 1 ? 0.085 3.449 29.314 1.00 0.63 ? 12 DC B H6 1 +ATOM 396 H "HO5'" . DC B 2 1 ? 0.358 6.281 29.108 1.00 1.24 ? 12 DC B "HO5'" 1 +ATOM 397 P P . DT B 2 2 ? 4.977 5.475 26.700 1.00 0.33 ? 13 DT B P 1 +ATOM 398 O OP1 . DT B 2 2 ? 6.157 6.369 26.710 1.00 1.51 ? 13 DT B OP1 1 +ATOM 399 O OP2 . DT B 2 2 ? 3.795 5.821 25.880 1.00 1.09 ? 13 DT B OP2 1 +ATOM 400 O "O5'" . DT B 2 2 ? 5.466 4.000 26.286 1.00 0.29 ? 13 DT B "O5'" 1 +ATOM 401 C "C5'" . DT B 2 2 ? 6.083 3.144 27.250 1.00 0.39 ? 13 DT B "C5'" 1 +ATOM 402 C "C4'" . DT B 2 2 ? 6.101 1.695 26.779 1.00 0.40 ? 13 DT B "C4'" 1 +ATOM 403 O "O4'" . DT B 2 2 ? 4.845 1.043 27.077 1.00 0.42 ? 13 DT B "O4'" 1 +ATOM 404 C "C3'" . DT B 2 2 ? 6.310 1.627 25.271 1.00 0.32 ? 13 DT B "C3'" 1 +ATOM 405 O "O3'" . DT B 2 2 ? 7.538 0.966 24.951 1.00 0.37 ? 13 DT B "O3'" 1 +ATOM 406 C "C2'" . DT B 2 2 ? 5.126 0.860 24.739 1.00 0.29 ? 13 DT B "C2'" 1 +ATOM 407 C "C1'" . DT B 2 2 ? 4.455 0.244 25.946 1.00 0.37 ? 13 DT B "C1'" 1 +ATOM 408 N N1 . DT B 2 2 ? 2.992 0.237 25.786 1.00 0.34 ? 13 DT B N1 1 +ATOM 409 C C2 . DT B 2 2 ? 2.375 -0.983 25.590 1.00 0.35 ? 13 DT B C2 1 +ATOM 410 O O2 . DT B 2 2 ? 3.007 -2.036 25.546 1.00 0.40 ? 13 DT B O2 1 +ATOM 411 N N3 . DT B 2 2 ? 1.002 -0.950 25.445 1.00 0.33 ? 13 DT B N3 1 +ATOM 412 C C4 . DT B 2 2 ? 0.205 0.181 25.479 1.00 0.32 ? 13 DT B C4 1 +ATOM 413 O O4 . DT B 2 2 ? -1.013 0.091 25.339 1.00 0.32 ? 13 DT B O4 1 +ATOM 414 C C5 . DT B 2 2 ? 0.940 1.410 25.688 1.00 0.32 ? 13 DT B C5 1 +ATOM 415 C C7 . DT B 2 2 ? 0.189 2.737 25.751 1.00 0.35 ? 13 DT B C7 1 +ATOM 416 C C6 . DT B 2 2 ? 2.281 1.400 25.831 1.00 0.32 ? 13 DT B C6 1 +ATOM 417 H "H5'" . DT B 2 2 ? 5.532 3.207 28.188 1.00 0.47 ? 13 DT B "H5'" 1 +ATOM 418 H "H5''" . DT B 2 2 ? 7.108 3.476 27.417 1.00 0.39 ? 13 DT B "H5''" 1 +ATOM 419 H "H4'" . DT B 2 2 ? 6.908 1.162 27.280 1.00 0.46 ? 13 DT B "H4'" 1 +ATOM 420 H "H3'" . DT B 2 2 ? 6.307 2.637 24.855 1.00 0.25 ? 13 DT B "H3'" 1 +ATOM 421 H "H2'" . DT B 2 2 ? 4.437 1.535 24.230 1.00 0.23 ? 13 DT B "H2'" 1 +ATOM 422 H "H2''" . DT B 2 2 ? 5.460 0.081 24.060 1.00 0.31 ? 13 DT B "H2''" 1 +ATOM 423 H "H1'" . DT B 2 2 ? 4.811 -0.776 26.079 1.00 0.42 ? 13 DT B "H1'" 1 +ATOM 424 H H3 . DT B 2 2 ? 0.537 -1.835 25.298 1.00 0.33 ? 13 DT B H3 1 +ATOM 425 H H71 . DT B 2 2 ? 0.337 3.192 26.732 1.00 0.87 ? 13 DT B H71 1 +ATOM 426 H H72 . DT B 2 2 ? -0.874 2.562 25.589 1.00 0.72 ? 13 DT B H72 1 +ATOM 427 H H73 . DT B 2 2 ? 0.569 3.408 24.980 1.00 1.07 ? 13 DT B H73 1 +ATOM 428 H H6 . DT B 2 2 ? 2.811 2.338 25.982 1.00 0.32 ? 13 DT B H6 1 +ATOM 429 P P . DT B 2 3 ? 8.094 0.960 23.440 1.00 0.35 ? 14 DT B P 1 +ATOM 430 O OP1 . DT B 2 3 ? 9.573 0.963 23.489 1.00 1.31 ? 14 DT B OP1 1 +ATOM 431 O OP2 . DT B 2 3 ? 7.377 2.008 22.678 1.00 1.34 ? 14 DT B OP2 1 +ATOM 432 O "O5'" . DT B 2 3 ? 7.611 -0.476 22.898 1.00 0.37 ? 14 DT B "O5'" 1 +ATOM 433 C "C5'" . DT B 2 3 ? 7.550 -1.598 23.783 1.00 0.45 ? 14 DT B "C5'" 1 +ATOM 434 C "C4'" . DT B 2 3 ? 6.885 -2.799 23.122 1.00 0.44 ? 14 DT B "C4'" 1 +ATOM 435 O "O4'" . DT B 2 3 ? 5.463 -2.813 23.391 1.00 0.38 ? 14 DT B "O4'" 1 +ATOM 436 C "C3'" . DT B 2 3 ? 7.077 -2.755 21.611 1.00 0.43 ? 14 DT B "C3'" 1 +ATOM 437 O "O3'" . DT B 2 3 ? 7.757 -3.925 21.145 1.00 0.50 ? 14 DT B "O3'" 1 +ATOM 438 C "C2'" . DT B 2 3 ? 5.690 -2.672 21.033 1.00 0.36 ? 14 DT B "C2'" 1 +ATOM 439 C "C1'" . DT B 2 3 ? 4.745 -3.028 22.162 1.00 0.33 ? 14 DT B "C1'" 1 +ATOM 440 N N1 . DT B 2 3 ? 3.520 -2.207 22.112 1.00 0.25 ? 14 DT B N1 1 +ATOM 441 C C2 . DT B 2 3 ? 2.318 -2.871 21.973 1.00 0.23 ? 14 DT B C2 1 +ATOM 442 O O2 . DT B 2 3 ? 2.252 -4.094 21.888 1.00 0.28 ? 14 DT B O2 1 +ATOM 443 N N3 . DT B 2 3 ? 1.188 -2.077 21.933 1.00 0.16 ? 14 DT B N3 1 +ATOM 444 C C4 . DT B 2 3 ? 1.156 -0.698 22.019 1.00 0.11 ? 14 DT B C4 1 +ATOM 445 O O4 . DT B 2 3 ? 0.087 -0.095 21.973 1.00 0.07 ? 14 DT B O4 1 +ATOM 446 C C5 . DT B 2 3 ? 2.460 -0.089 22.164 1.00 0.14 ? 14 DT B C5 1 +ATOM 447 C C7 . DT B 2 3 ? 2.575 1.429 22.273 1.00 0.09 ? 14 DT B C7 1 +ATOM 448 C C6 . DT B 2 3 ? 3.578 -0.842 22.205 1.00 0.20 ? 14 DT B C6 1 +ATOM 449 H "H5'" . DT B 2 3 ? 6.981 -1.319 24.670 1.00 0.47 ? 14 DT B "H5'" 1 +ATOM 450 H "H5''" . DT B 2 3 ? 8.562 -1.871 24.080 1.00 0.52 ? 14 DT B "H5''" 1 +ATOM 451 H "H4'" . DT B 2 3 ? 7.330 -3.715 23.512 1.00 0.50 ? 14 DT B "H4'" 1 +ATOM 452 H "H3'" . DT B 2 3 ? 7.641 -1.860 21.339 1.00 0.43 ? 14 DT B "H3'" 1 +ATOM 453 H "H2'" . DT B 2 3 ? 5.491 -1.660 20.682 1.00 0.33 ? 14 DT B "H2'" 1 +ATOM 454 H "H2''" . DT B 2 3 ? 5.582 -3.383 20.214 1.00 0.37 ? 14 DT B "H2''" 1 +ATOM 455 H "H1'" . DT B 2 3 ? 4.473 -4.081 22.084 1.00 0.34 ? 14 DT B "H1'" 1 +ATOM 456 H H3 . DT B 2 3 ? 0.302 -2.549 21.830 1.00 0.15 ? 14 DT B H3 1 +ATOM 457 H H71 . DT B 2 3 ? 2.015 1.774 23.142 1.00 0.72 ? 14 DT B H71 1 +ATOM 458 H H72 . DT B 2 3 ? 2.170 1.890 21.373 1.00 0.61 ? 14 DT B H72 1 +ATOM 459 H H73 . DT B 2 3 ? 3.623 1.706 22.383 1.00 0.74 ? 14 DT B H73 1 +ATOM 460 H H6 . DT B 2 3 ? 4.546 -0.356 22.312 1.00 0.22 ? 14 DT B H6 1 +ATOM 461 P P . DC B 2 4 ? 7.908 -4.208 19.568 1.00 0.53 ? 15 DC B P 1 +ATOM 462 O OP1 . DC B 2 4 ? 9.059 -5.115 19.366 1.00 1.11 ? 15 DC B OP1 1 +ATOM 463 O OP2 . DC B 2 4 ? 7.858 -2.909 18.859 1.00 1.63 ? 15 DC B OP2 1 +ATOM 464 O "O5'" . DC B 2 4 ? 6.562 -5.021 19.228 1.00 0.49 ? 15 DC B "O5'" 1 +ATOM 465 C "C5'" . DC B 2 4 ? 6.303 -6.285 19.846 1.00 0.50 ? 15 DC B "C5'" 1 +ATOM 466 C "C4'" . DC B 2 4 ? 5.032 -6.923 19.297 1.00 0.46 ? 15 DC B "C4'" 1 +ATOM 467 O "O4'" . DC B 2 4 ? 3.857 -6.213 19.754 1.00 0.38 ? 15 DC B "O4'" 1 +ATOM 468 C "C3'" . DC B 2 4 ? 5.033 -6.895 17.775 1.00 0.47 ? 15 DC B "C3'" 1 +ATOM 469 O "O3'" . DC B 2 4 ? 5.007 -8.222 17.243 1.00 0.50 ? 15 DC B "O3'" 1 +ATOM 470 C "C2'" . DC B 2 4 ? 3.799 -6.121 17.385 1.00 0.40 ? 15 DC B "C2'" 1 +ATOM 471 C "C1'" . DC B 2 4 ? 2.965 -5.999 18.643 1.00 0.34 ? 15 DC B "C1'" 1 +ATOM 472 N N1 . DC B 2 4 ? 2.332 -4.671 18.727 1.00 0.28 ? 15 DC B N1 1 +ATOM 473 C C2 . DC B 2 4 ? 0.951 -4.624 18.836 1.00 0.21 ? 15 DC B C2 1 +ATOM 474 O O2 . DC B 2 4 ? 0.294 -5.663 18.856 1.00 0.21 ? 15 DC B O2 1 +ATOM 475 N N3 . DC B 2 4 ? 0.353 -3.407 18.919 1.00 0.16 ? 15 DC B N3 1 +ATOM 476 C C4 . DC B 2 4 ? 1.077 -2.282 18.897 1.00 0.17 ? 15 DC B C4 1 +ATOM 477 N N4 . DC B 2 4 ? 0.459 -1.108 18.980 1.00 0.13 ? 15 DC B N4 1 +ATOM 478 C C5 . DC B 2 4 ? 2.500 -2.323 18.784 1.00 0.24 ? 15 DC B C5 1 +ATOM 479 C C6 . DC B 2 4 ? 3.085 -3.533 18.702 1.00 0.29 ? 15 DC B C6 1 +ATOM 480 H "H5'" . DC B 2 4 ? 6.194 -6.141 20.921 1.00 0.50 ? 15 DC B "H5'" 1 +ATOM 481 H "H5''" . DC B 2 4 ? 7.145 -6.953 19.659 1.00 0.55 ? 15 DC B "H5''" 1 +ATOM 482 H "H4'" . DC B 2 4 ? 4.975 -7.957 19.635 1.00 0.48 ? 15 DC B "H4'" 1 +ATOM 483 H "H3'" . DC B 2 4 ? 5.918 -6.367 17.420 1.00 0.51 ? 15 DC B "H3'" 1 +ATOM 484 H "H2'" . DC B 2 4 ? 4.075 -5.132 17.021 1.00 0.40 ? 15 DC B "H2'" 1 +ATOM 485 H "H2''" . DC B 2 4 ? 3.243 -6.663 16.621 1.00 0.41 ? 15 DC B "H2''" 1 +ATOM 486 H "H1'" . DC B 2 4 ? 2.193 -6.766 18.642 1.00 0.32 ? 15 DC B "H1'" 1 +ATOM 487 H H41 . DC B 2 4 ? -0.547 -1.070 19.061 1.00 0.09 ? 15 DC B H41 1 +ATOM 488 H H42 . DC B 2 4 ? 0.994 -0.255 18.962 1.00 0.13 ? 15 DC B H42 1 +ATOM 489 H H5 . DC B 2 4 ? 3.090 -1.408 18.762 1.00 0.24 ? 15 DC B H5 1 +ATOM 490 H H6 . DC B 2 4 ? 4.169 -3.605 18.614 1.00 0.34 ? 15 DC B H6 1 +ATOM 491 P P . DT B 2 5 ? 4.442 -8.494 15.765 1.00 0.52 ? 16 DT B P 1 +ATOM 492 O OP1 . DT B 2 5 ? 4.344 -9.958 15.567 1.00 1.64 ? 16 DT B OP1 1 +ATOM 493 O OP2 . DT B 2 5 ? 5.219 -7.668 14.813 1.00 1.10 ? 16 DT B OP2 1 +ATOM 494 O "O5'" . DT B 2 5 ? 2.954 -7.895 15.854 1.00 0.46 ? 16 DT B "O5'" 1 +ATOM 495 C "C5'" . DT B 2 5 ? 1.914 -8.621 16.513 1.00 0.40 ? 16 DT B "C5'" 1 +ATOM 496 C "C4'" . DT B 2 5 ? 0.614 -8.545 15.726 1.00 0.36 ? 16 DT B "C4'" 1 +ATOM 497 O "O4'" . DT B 2 5 ? -0.109 -7.339 16.058 1.00 0.29 ? 16 DT B "O4'" 1 +ATOM 498 C "C3'" . DT B 2 5 ? 0.913 -8.527 14.237 1.00 0.42 ? 16 DT B "C3'" 1 +ATOM 499 O "O3'" . DT B 2 5 ? 0.265 -9.623 13.580 1.00 0.45 ? 16 DT B "O3'" 1 +ATOM 500 C "C2'" . DT B 2 5 ? 0.403 -7.201 13.733 1.00 0.39 ? 16 DT B "C2'" 1 +ATOM 501 C "C1'" . DT B 2 5 ? -0.403 -6.588 14.863 1.00 0.30 ? 16 DT B "C1'" 1 +ATOM 502 N N1 . DT B 2 5 ? -0.062 -5.165 15.049 1.00 0.29 ? 16 DT B N1 1 +ATOM 503 C C2 . DT B 2 5 ? -1.103 -4.291 15.289 1.00 0.25 ? 16 DT B C2 1 +ATOM 504 O O2 . DT B 2 5 ? -2.271 -4.667 15.343 1.00 0.22 ? 16 DT B O2 1 +ATOM 505 N N3 . DT B 2 5 ? -0.755 -2.966 15.468 1.00 0.25 ? 16 DT B N3 1 +ATOM 506 C C4 . DT B 2 5 ? 0.524 -2.446 15.426 1.00 0.28 ? 16 DT B C4 1 +ATOM 507 O O4 . DT B 2 5 ? 0.714 -1.243 15.598 1.00 0.28 ? 16 DT B O4 1 +ATOM 508 C C5 . DT B 2 5 ? 1.550 -3.434 15.169 1.00 0.33 ? 16 DT B C5 1 +ATOM 509 C C7 . DT B 2 5 ? 3.010 -2.997 15.100 1.00 0.38 ? 16 DT B C7 1 +ATOM 510 C C6 . DT B 2 5 ? 1.234 -4.736 14.991 1.00 0.34 ? 16 DT B C6 1 +ATOM 511 H "H5'" . DT B 2 5 ? 1.759 -8.199 17.506 1.00 0.37 ? 16 DT B "H5'" 1 +ATOM 512 H "H5''" . DT B 2 5 ? 2.213 -9.664 16.611 1.00 0.45 ? 16 DT B "H5''" 1 +ATOM 513 H "H4'" . DT B 2 5 ? -0.004 -9.411 15.961 1.00 0.34 ? 16 DT B "H4'" 1 +ATOM 514 H "H3'" . DT B 2 5 ? 1.992 -8.584 14.082 1.00 0.47 ? 16 DT B "H3'" 1 +ATOM 515 H "H2'" . DT B 2 5 ? 1.242 -6.555 13.483 1.00 0.41 ? 16 DT B "H2'" 1 +ATOM 516 H "H2''" . DT B 2 5 ? -0.226 -7.345 12.860 1.00 0.42 ? 16 DT B "H2''" 1 +ATOM 517 H "H1'" . DT B 2 5 ? -1.465 -6.674 14.635 1.00 0.28 ? 16 DT B "H1'" 1 +ATOM 518 H H3 . DT B 2 5 ? -1.507 -2.315 15.646 1.00 0.23 ? 16 DT B H3 1 +ATOM 519 H H71 . DT B 2 5 ? 3.600 -3.590 15.799 1.00 0.86 ? 16 DT B H71 1 +ATOM 520 H H72 . DT B 2 5 ? 3.086 -1.942 15.364 1.00 1.12 ? 16 DT B H72 1 +ATOM 521 H H73 . DT B 2 5 ? 3.386 -3.146 14.088 1.00 0.50 ? 16 DT B H73 1 +ATOM 522 H H6 . DT B 2 5 ? 2.026 -5.460 14.796 1.00 0.38 ? 16 DT B H6 1 +ATOM 523 P P . DT B 2 6 ? -0.179 -9.519 12.038 1.00 0.47 ? 17 DT B P 1 +ATOM 524 O OP1 . DT B 2 6 ? -0.578 -10.868 11.576 1.00 1.28 ? 17 DT B OP1 1 +ATOM 525 O OP2 . DT B 2 6 ? 0.864 -8.766 11.305 1.00 1.46 ? 17 DT B OP2 1 +ATOM 526 O "O5'" . DT B 2 6 ? -1.499 -8.605 12.117 1.00 0.45 ? 17 DT B "O5'" 1 +ATOM 527 C "C5'" . DT B 2 6 ? -2.776 -9.192 12.386 1.00 0.40 ? 17 DT B "C5'" 1 +ATOM 528 C "C4'" . DT B 2 6 ? -3.904 -8.266 11.952 1.00 0.40 ? 17 DT B "C4'" 1 +ATOM 529 O "O4'" . DT B 2 6 ? -3.651 -6.922 12.422 1.00 0.38 ? 17 DT B "O4'" 1 +ATOM 530 C "C3'" . DT B 2 6 ? -3.994 -8.224 10.433 1.00 0.46 ? 17 DT B "C3'" 1 +ATOM 531 O "O3'" . DT B 2 6 ? -5.347 -8.376 9.993 1.00 0.47 ? 17 DT B "O3'" 1 +ATOM 532 C "C2'" . DT B 2 6 ? -3.448 -6.877 10.056 1.00 0.47 ? 17 DT B "C2'" 1 +ATOM 533 C "C1'" . DT B 2 6 ? -3.580 -6.021 11.300 1.00 0.42 ? 17 DT B "C1'" 1 +ATOM 534 N N1 . DT B 2 6 ? -2.429 -5.114 11.438 1.00 0.42 ? 17 DT B N1 1 +ATOM 535 C C2 . DT B 2 6 ? -2.686 -3.817 11.832 1.00 0.40 ? 17 DT B C2 1 +ATOM 536 O O2 . DT B 2 6 ? -3.825 -3.416 12.061 1.00 0.39 ? 17 DT B O2 1 +ATOM 537 N N3 . DT B 2 6 ? -1.584 -2.993 11.955 1.00 0.41 ? 17 DT B N3 1 +ATOM 538 C C4 . DT B 2 6 ? -0.267 -3.353 11.720 1.00 0.43 ? 17 DT B C4 1 +ATOM 539 O O4 . DT B 2 6 ? 0.642 -2.540 11.857 1.00 0.43 ? 17 DT B O4 1 +ATOM 540 C C5 . DT B 2 6 ? -0.098 -4.728 11.313 1.00 0.46 ? 17 DT B C5 1 +ATOM 541 C C7 . DT B 2 6 ? 1.303 -5.254 11.021 1.00 0.49 ? 17 DT B C7 1 +ATOM 542 C C6 . DT B 2 6 ? -1.157 -5.550 11.186 1.00 0.45 ? 17 DT B C6 1 +ATOM 543 H "H5'" . DT B 2 6 ? -2.863 -9.385 13.454 1.00 0.37 ? 17 DT B "H5'" 1 +ATOM 544 H "H5''" . DT B 2 6 ? -2.858 -10.134 11.844 1.00 0.43 ? 17 DT B "H5''" 1 +ATOM 545 H "H4'" . DT B 2 6 ? -4.846 -8.621 12.363 1.00 0.37 ? 17 DT B "H4'" 1 +ATOM 546 H "H3'" . DT B 2 6 ? -3.367 -9.009 10.006 1.00 0.49 ? 17 DT B "H3'" 1 +ATOM 547 H "H2'" . DT B 2 6 ? -2.403 -6.967 9.767 1.00 0.48 ? 17 DT B "H2'" 1 +ATOM 548 H "H2''" . DT B 2 6 ? -4.027 -6.449 9.241 1.00 0.49 ? 17 DT B "H2''" 1 +ATOM 549 H "H1'" . DT B 2 6 ? -4.498 -5.436 11.243 1.00 0.41 ? 17 DT B "H1'" 1 +ATOM 550 H H3 . DT B 2 6 ? -1.757 -2.040 12.242 1.00 0.39 ? 17 DT B H3 1 +ATOM 551 H H71 . DT B 2 6 ? 1.271 -6.338 10.922 1.00 0.39 ? 17 DT B H71 1 +ATOM 552 H H72 . DT B 2 6 ? 1.971 -4.983 11.839 1.00 0.74 ? 17 DT B H72 1 +ATOM 553 H H73 . DT B 2 6 ? 1.670 -4.815 10.093 1.00 0.63 ? 17 DT B H73 1 +ATOM 554 H H6 . DT B 2 6 ? -0.999 -6.583 10.880 1.00 0.47 ? 17 DT B H6 1 +ATOM 555 P P . DG B 2 7 ? -5.843 -7.679 8.630 1.00 0.47 ? 18 DG B P 1 +ATOM 556 O OP1 . DG B 2 7 ? -7.219 -8.142 8.346 1.00 1.06 ? 18 DG B OP1 1 +ATOM 557 O OP2 . DG B 2 7 ? -4.782 -7.848 7.613 1.00 1.61 ? 18 DG B OP2 1 +ATOM 558 O "O5'" . DG B 2 7 ? -5.907 -6.124 9.037 1.00 0.48 ? 18 DG B "O5'" 1 +ATOM 559 C "C5'" . DG B 2 7 ? -7.130 -5.544 9.496 1.00 0.47 ? 18 DG B "C5'" 1 +ATOM 560 C "C4'" . DG B 2 7 ? -7.258 -4.093 9.046 1.00 0.47 ? 18 DG B "C4'" 1 +ATOM 561 O "O4'" . DG B 2 7 ? -6.176 -3.295 9.590 1.00 0.45 ? 18 DG B "O4'" 1 +ATOM 562 C "C3'" . DG B 2 7 ? -7.184 -3.996 7.524 1.00 0.50 ? 18 DG B "C3'" 1 +ATOM 563 O "O3'" . DG B 2 7 ? -8.270 -3.219 7.005 1.00 0.51 ? 18 DG B "O3'" 1 +ATOM 564 C "C2'" . DG B 2 7 ? -5.864 -3.331 7.255 1.00 0.51 ? 18 DG B "C2'" 1 +ATOM 565 C "C1'" . DG B 2 7 ? -5.557 -2.560 8.520 1.00 0.48 ? 18 DG B "C1'" 1 +ATOM 566 N N9 . DG B 2 7 ? -4.103 -2.436 8.739 1.00 0.48 ? 18 DG B N9 1 +ATOM 567 C C8 . DG B 2 7 ? -3.131 -3.376 8.650 1.00 0.48 ? 18 DG B C8 1 +ATOM 568 N N7 . DG B 2 7 ? -1.917 -3.008 8.902 1.00 0.48 ? 18 DG B N7 1 +ATOM 569 C C5 . DG B 2 7 ? -2.086 -1.651 9.199 1.00 0.48 ? 18 DG B C5 1 +ATOM 570 C C6 . DG B 2 7 ? -1.123 -0.668 9.562 1.00 0.47 ? 18 DG B C6 1 +ATOM 571 O O6 . DG B 2 7 ? 0.094 -0.799 9.698 1.00 0.47 ? 18 DG B O6 1 +ATOM 572 N N1 . DG B 2 7 ? -1.719 0.571 9.773 1.00 0.47 ? 18 DG B N1 1 +ATOM 573 C C2 . DG B 2 7 ? -3.069 0.837 9.652 1.00 0.47 ? 18 DG B C2 1 +ATOM 574 N N2 . DG B 2 7 ? -3.449 2.090 9.896 1.00 0.47 ? 18 DG B N2 1 +ATOM 575 N N3 . DG B 2 7 ? -3.977 -0.081 9.312 1.00 0.48 ? 18 DG B N3 1 +ATOM 576 C C4 . DG B 2 7 ? -3.424 -1.295 9.101 1.00 0.48 ? 18 DG B C4 1 +ATOM 577 H "H5'" . DG B 2 7 ? -7.156 -5.583 10.585 1.00 0.46 ? 18 DG B "H5'" 1 +ATOM 578 H "H5''" . DG B 2 7 ? -7.969 -6.117 9.099 1.00 0.49 ? 18 DG B "H5''" 1 +ATOM 579 H "H4'" . DG B 2 7 ? -8.210 -3.689 9.390 1.00 0.46 ? 18 DG B "H4'" 1 +ATOM 580 H "H3'" . DG B 2 7 ? -7.190 -4.998 7.088 1.00 0.51 ? 18 DG B "H3'" 1 +ATOM 581 H "H2'" . DG B 2 7 ? -5.094 -4.079 7.070 1.00 0.52 ? 18 DG B "H2'" 1 +ATOM 582 H "H2''" . DG B 2 7 ? -5.947 -2.654 6.407 1.00 0.54 ? 18 DG B "H2''" 1 +ATOM 583 H "H1'" . DG B 2 7 ? -6.001 -1.566 8.456 1.00 0.49 ? 18 DG B "H1'" 1 +ATOM 584 H H8 . DG B 2 7 ? -3.365 -4.404 8.376 1.00 0.49 ? 18 DG B H8 1 +ATOM 585 H H1 . DG B 2 7 ? -1.098 1.324 10.031 1.00 0.47 ? 18 DG B H1 1 +ATOM 586 H H21 . DG B 2 7 ? -2.762 2.785 10.154 1.00 0.47 ? 18 DG B H21 1 +ATOM 587 H H22 . DG B 2 7 ? -4.423 2.346 9.823 1.00 0.48 ? 18 DG B H22 1 +ATOM 588 P P . DT B 2 8 ? -8.292 -2.773 5.458 1.00 0.51 ? 19 DT B P 1 +ATOM 589 O OP1 . DT B 2 8 ? -9.635 -3.069 4.910 1.00 1.80 ? 19 DT B OP1 1 +ATOM 590 O OP2 . DT B 2 8 ? -7.089 -3.327 4.798 1.00 0.78 ? 19 DT B OP2 1 +ATOM 591 O "O5'" . DT B 2 8 ? -8.125 -1.173 5.547 1.00 0.50 ? 19 DT B "O5'" 1 +ATOM 592 C "C5'" . DT B 2 8 ? -8.294 -0.483 6.790 1.00 0.49 ? 19 DT B "C5'" 1 +ATOM 593 C "C4'" . DT B 2 8 ? -7.819 0.964 6.688 1.00 0.52 ? 19 DT B "C4'" 1 +ATOM 594 O "O4'" . DT B 2 8 ? -6.485 1.105 7.237 1.00 0.54 ? 19 DT B "O4'" 1 +ATOM 595 C "C3'" . DT B 2 8 ? -7.776 1.405 5.230 1.00 0.45 ? 19 DT B "C3'" 1 +ATOM 596 O "O3'" . DT B 2 8 ? -8.500 2.624 5.039 1.00 0.55 ? 19 DT B "O3'" 1 +ATOM 597 C "C2'" . DT B 2 8 ? -6.317 1.589 4.919 1.00 0.41 ? 19 DT B "C2'" 1 +ATOM 598 C "C1'" . DT B 2 8 ? -5.623 1.725 6.260 1.00 0.48 ? 19 DT B "C1'" 1 +ATOM 599 N N1 . DT B 2 8 ? -4.303 1.070 6.237 1.00 0.42 ? 19 DT B N1 1 +ATOM 600 C C2 . DT B 2 8 ? -3.194 1.853 6.492 1.00 0.41 ? 19 DT B C2 1 +ATOM 601 O O2 . DT B 2 8 ? -3.281 3.055 6.731 1.00 0.44 ? 19 DT B O2 1 +ATOM 602 N N3 . DT B 2 8 ? -1.974 1.203 6.463 1.00 0.39 ? 19 DT B N3 1 +ATOM 603 C C4 . DT B 2 8 ? -1.772 -0.141 6.206 1.00 0.37 ? 19 DT B C4 1 +ATOM 604 O O4 . DT B 2 8 ? -0.639 -0.615 6.208 1.00 0.37 ? 19 DT B O4 1 +ATOM 605 C C5 . DT B 2 8 ? -2.989 -0.879 5.952 1.00 0.37 ? 19 DT B C5 1 +ATOM 606 C C7 . DT B 2 8 ? -2.913 -2.372 5.655 1.00 0.35 ? 19 DT B C7 1 +ATOM 607 C C6 . DT B 2 8 ? -4.190 -0.267 5.974 1.00 0.39 ? 19 DT B C6 1 +ATOM 608 H "H5'" . DT B 2 8 ? -7.719 -0.994 7.563 1.00 0.50 ? 19 DT B "H5'" 1 +ATOM 609 H "H5''" . DT B 2 8 ? -9.349 -0.494 7.063 1.00 0.49 ? 19 DT B "H5''" 1 +ATOM 610 H "H4'" . DT B 2 8 ? -8.503 1.609 7.239 1.00 0.61 ? 19 DT B "H4'" 1 +ATOM 611 H "H3'" . DT B 2 8 ? -8.191 0.619 4.596 1.00 0.38 ? 19 DT B "H3'" 1 +ATOM 612 H "H2'" . DT B 2 8 ? -5.937 0.718 4.389 1.00 0.32 ? 19 DT B "H2'" 1 +ATOM 613 H "H2''" . DT B 2 8 ? -6.167 2.489 4.322 1.00 0.43 ? 19 DT B "H2''" 1 +ATOM 614 H "H1'" . DT B 2 8 ? -5.500 2.781 6.500 1.00 0.54 ? 19 DT B "H1'" 1 +ATOM 615 H H3 . DT B 2 8 ? -1.152 1.764 6.648 1.00 0.39 ? 19 DT B H3 1 +ATOM 616 H H71 . DT B 2 8 ? -3.883 -2.830 5.843 1.00 1.10 ? 19 DT B H71 1 +ATOM 617 H H72 . DT B 2 8 ? -2.163 -2.832 6.299 1.00 1.13 ? 19 DT B H72 1 +ATOM 618 H H73 . DT B 2 8 ? -2.636 -2.521 4.612 1.00 0.75 ? 19 DT B H73 1 +ATOM 619 H H6 . DT B 2 8 ? -5.089 -0.848 5.778 1.00 0.40 ? 19 DT B H6 1 +ATOM 620 P P . DC B 2 9 ? -8.687 3.242 3.564 1.00 0.56 ? 20 DC B P 1 +ATOM 621 O OP1 . DC B 2 9 ? -9.963 3.993 3.532 1.00 1.27 ? 20 DC B OP1 1 +ATOM 622 O OP2 . DC B 2 9 ? -8.439 2.166 2.579 1.00 1.51 ? 20 DC B OP2 1 +ATOM 623 O "O5'" . DC B 2 9 ? -7.476 4.300 3.471 1.00 0.60 ? 20 DC B "O5'" 1 +ATOM 624 C "C5'" . DC B 2 9 ? -7.384 5.375 4.407 1.00 0.67 ? 20 DC B "C5'" 1 +ATOM 625 C "C4'" . DC B 2 9 ? -6.184 6.271 4.123 1.00 0.61 ? 20 DC B "C4'" 1 +ATOM 626 O "O4'" . DC B 2 9 ? -4.960 5.641 4.567 1.00 0.49 ? 20 DC B "O4'" 1 +ATOM 627 C "C3'" . DC B 2 9 ? -6.055 6.552 2.631 1.00 0.59 ? 20 DC B "C3'" 1 +ATOM 628 O "O3'" . DC B 2 9 ? -6.212 7.948 2.353 1.00 0.70 ? 20 DC B "O3'" 1 +ATOM 629 C "C2'" . DC B 2 9 ? -4.677 6.078 2.246 1.00 0.44 ? 20 DC B "C2'" 1 +ATOM 630 C "C1'" . DC B 2 9 ? -3.955 5.760 3.541 1.00 0.36 ? 20 DC B "C1'" 1 +ATOM 631 N N1 . DC B 2 9 ? -3.173 4.516 3.414 1.00 0.23 ? 20 DC B N1 1 +ATOM 632 C C2 . DC B 2 9 ? -1.829 4.573 3.745 1.00 0.20 ? 20 DC B C2 1 +ATOM 633 O O2 . DC B 2 9 ? -1.335 5.630 4.125 1.00 0.27 ? 20 DC B O2 1 +ATOM 634 N N3 . DC B 2 9 ? -1.087 3.438 3.636 1.00 0.10 ? 20 DC B N3 1 +ATOM 635 C C4 . DC B 2 9 ? -1.639 2.291 3.221 1.00 0.05 ? 20 DC B C4 1 +ATOM 636 N N4 . DC B 2 9 ? -0.883 1.196 3.126 1.00 0.14 ? 20 DC B N4 1 +ATOM 637 C C5 . DC B 2 9 ? -3.025 2.226 2.876 1.00 0.04 ? 20 DC B C5 1 +ATOM 638 C C6 . DC B 2 9 ? -3.753 3.356 2.987 1.00 0.16 ? 20 DC B C6 1 +ATOM 639 H "H5'" . DC B 2 9 ? -7.287 4.963 5.410 1.00 0.70 ? 20 DC B "H5'" 1 +ATOM 640 H "H5''" . DC B 2 9 ? -8.295 5.971 4.354 1.00 0.76 ? 20 DC B "H5''" 1 +ATOM 641 H "H4'" . DC B 2 9 ? -6.310 7.213 4.653 1.00 0.68 ? 20 DC B "H4'" 1 +ATOM 642 H "H3'" . DC B 2 9 ? -6.805 5.976 2.084 1.00 0.63 ? 20 DC B "H3'" 1 +ATOM 643 H "H2'" . DC B 2 9 ? -4.749 5.180 1.628 1.00 0.42 ? 20 DC B "H2'" 1 +ATOM 644 H "H2''" . DC B 2 9 ? -4.146 6.867 1.707 1.00 0.43 ? 20 DC B "H2''" 1 +ATOM 645 H "H1'" . DC B 2 9 ? -3.284 6.581 3.792 1.00 0.35 ? 20 DC B "H1'" 1 +ATOM 646 H H41 . DC B 2 9 ? 0.096 1.235 3.368 1.00 0.19 ? 20 DC B H41 1 +ATOM 647 H H42 . DC B 2 9 ? -1.291 0.327 2.813 1.00 0.19 ? 20 DC B H42 1 +ATOM 648 H H5 . DC B 2 9 ? -3.475 1.296 2.531 1.00 0.06 ? 20 DC B H5 1 +ATOM 649 H H6 . DC B 2 9 ? -4.813 3.345 2.732 1.00 0.21 ? 20 DC B H6 1 +ATOM 650 P P . DC B 2 10 ? -5.365 8.647 1.175 1.00 0.75 ? 21 DC B P 1 +ATOM 651 O OP1 . DC B 2 10 ? -5.795 10.059 1.070 1.00 1.86 ? 21 DC B OP1 1 +ATOM 652 O OP2 . DC B 2 10 ? -5.415 7.769 -0.017 1.00 1.02 ? 21 DC B OP2 1 +ATOM 653 O "O5'" . DC B 2 10 ? -3.864 8.617 1.756 1.00 0.71 ? 21 DC B "O5'" 1 +ATOM 654 C "C5'" . DC B 2 10 ? -3.189 9.833 2.089 1.00 0.72 ? 21 DC B "C5'" 1 +ATOM 655 C "C4'" . DC B 2 10 ? -1.796 9.890 1.471 1.00 0.68 ? 21 DC B "C4'" 1 +ATOM 656 O "O4'" . DC B 2 10 ? -1.089 8.645 1.686 1.00 0.53 ? 21 DC B "O4'" 1 +ATOM 657 C "C3'" . DC B 2 10 ? -1.882 10.128 -0.033 1.00 0.76 ? 21 DC B "C3'" 1 +ATOM 658 O "O3'" . DC B 2 10 ? -1.167 11.311 -0.403 1.00 0.84 ? 21 DC B "O3'" 1 +ATOM 659 C "C2'" . DC B 2 10 ? -1.260 8.904 -0.665 1.00 0.66 ? 21 DC B "C2'" 1 +ATOM 660 C "C1'" . DC B 2 10 ? -0.497 8.213 0.448 1.00 0.52 ? 21 DC B "C1'" 1 +ATOM 661 N N1 . DC B 2 10 ? -0.550 6.740 0.320 1.00 0.42 ? 21 DC B N1 1 +ATOM 662 C C2 . DC B 2 10 ? 0.611 6.045 0.611 1.00 0.31 ? 21 DC B C2 1 +ATOM 663 O O2 . DC B 2 10 ? 1.620 6.655 0.955 1.00 0.28 ? 21 DC B O2 1 +ATOM 664 N N3 . DC B 2 10 ? 0.599 4.688 0.508 1.00 0.28 ? 21 DC B N3 1 +ATOM 665 C C4 . DC B 2 10 ? -0.509 4.037 0.133 1.00 0.34 ? 21 DC B C4 1 +ATOM 666 N N4 . DC B 2 10 ? -0.486 2.705 0.041 1.00 0.36 ? 21 DC B N4 1 +ATOM 667 C C5 . DC B 2 10 ? -1.712 4.748 -0.170 1.00 0.41 ? 21 DC B C5 1 +ATOM 668 C C6 . DC B 2 10 ? -1.690 6.092 -0.065 1.00 0.46 ? 21 DC B C6 1 +ATOM 669 H "H5'" . DC B 2 10 ? -3.100 9.905 3.173 1.00 0.71 ? 21 DC B "H5'" 1 +ATOM 670 H "H5''" . DC B 2 10 ? -3.775 10.676 1.723 1.00 0.78 ? 21 DC B "H5''" 1 +ATOM 671 H "H4'" . DC B 2 10 ? -1.234 10.702 1.930 1.00 0.73 ? 21 DC B "H4'" 1 +ATOM 672 H "H3'" . DC B 2 10 ? -2.930 10.215 -0.333 1.00 0.83 ? 21 DC B "H3'" 1 +ATOM 673 H "H2'" . DC B 2 10 ? -2.033 8.243 -1.060 1.00 0.68 ? 21 DC B "H2'" 1 +ATOM 674 H "H2''" . DC B 2 10 ? -0.576 9.200 -1.461 1.00 0.70 ? 21 DC B "H2''" 1 +ATOM 675 H "H1'" . DC B 2 10 ? 0.544 8.535 0.419 1.00 0.49 ? 21 DC B "H1'" 1 +ATOM 676 H H41 . DC B 2 10 ? 0.362 2.198 0.253 1.00 0.36 ? 21 DC B H41 1 +ATOM 677 H H42 . DC B 2 10 ? -1.316 2.205 -0.242 1.00 0.41 ? 21 DC B H42 1 +ATOM 678 H H5 . DC B 2 10 ? -2.616 4.221 -0.476 1.00 0.45 ? 21 DC B H5 1 +ATOM 679 H H6 . DC B 2 10 ? -2.590 6.662 -0.286 1.00 0.54 ? 21 DC B H6 1 +ATOM 680 P P . DG B 2 11 ? -1.151 11.812 -1.932 1.00 1.01 ? 22 DG B P 1 +ATOM 681 O OP1 . DG B 2 11 ? -1.237 13.290 -1.937 1.00 1.16 ? 22 DG B OP1 1 +ATOM 682 O OP2 . DG B 2 11 ? -2.137 11.013 -2.693 1.00 2.11 ? 22 DG B OP2 1 +ATOM 683 O "O5'" . DG B 2 11 ? 0.324 11.391 -2.421 1.00 0.94 ? 22 DG B "O5'" 1 +ATOM 684 C "C5'" . DG B 2 11 ? 1.429 11.443 -1.516 1.00 0.83 ? 22 DG B "C5'" 1 +ATOM 685 C "C4'" . DG B 2 11 ? 2.653 10.726 -2.083 1.00 0.79 ? 22 DG B "C4'" 1 +ATOM 686 O "O4'" . DG B 2 11 ? 2.633 9.319 -1.729 1.00 0.68 ? 22 DG B "O4'" 1 +ATOM 687 C "C3'" . DG B 2 11 ? 2.686 10.817 -3.612 1.00 0.95 ? 22 DG B "C3'" 1 +ATOM 688 O "O3'" . DG B 2 11 ? 3.939 11.339 -4.066 1.00 0.99 ? 22 DG B "O3'" 1 +ATOM 689 C "C2'" . DG B 2 11 ? 2.495 9.397 -4.079 1.00 0.95 ? 22 DG B "C2'" 1 +ATOM 690 C "C1'" . DG B 2 11 ? 2.921 8.543 -2.906 1.00 0.78 ? 22 DG B "C1'" 1 +ATOM 691 N N9 . DG B 2 11 ? 2.194 7.260 -2.889 1.00 0.77 ? 22 DG B N9 1 +ATOM 692 C C8 . DG B 2 11 ? 0.866 7.019 -3.002 1.00 0.79 ? 22 DG B C8 1 +ATOM 693 N N7 . DG B 2 11 ? 0.474 5.789 -2.953 1.00 0.78 ? 22 DG B N7 1 +ATOM 694 C C5 . DG B 2 11 ? 1.685 5.111 -2.786 1.00 0.76 ? 22 DG B C5 1 +ATOM 695 C C6 . DG B 2 11 ? 1.939 3.719 -2.663 1.00 0.79 ? 22 DG B C6 1 +ATOM 696 O O6 . DG B 2 11 ? 1.131 2.792 -2.673 1.00 0.82 ? 22 DG B O6 1 +ATOM 697 N N1 . DG B 2 11 ? 3.296 3.460 -2.511 1.00 0.80 ? 22 DG B N1 1 +ATOM 698 C C2 . DG B 2 11 ? 4.290 4.417 -2.482 1.00 0.77 ? 22 DG B C2 1 +ATOM 699 N N2 . DG B 2 11 ? 5.537 3.969 -2.327 1.00 0.79 ? 22 DG B N2 1 +ATOM 700 N N3 . DG B 2 11 ? 4.060 5.729 -2.597 1.00 0.74 ? 22 DG B N3 1 +ATOM 701 C C4 . DG B 2 11 ? 2.744 6.006 -2.746 1.00 0.75 ? 22 DG B C4 1 +ATOM 702 H "H5'" . DG B 2 11 ? 1.142 10.970 -0.571 1.00 0.71 ? 22 DG B "H5'" 1 +ATOM 703 H "H5''" . DG B 2 11 ? 1.685 12.486 -1.327 1.00 0.93 ? 22 DG B "H5''" 1 +ATOM 704 H "H4'" . DG B 2 11 ? 3.555 11.182 -1.677 1.00 0.75 ? 22 DG B "H4'" 1 +ATOM 705 H "H3'" . DG B 2 11 ? 1.863 11.443 -3.971 1.00 1.05 ? 22 DG B "H3'" 1 +ATOM 706 H "HO3'" . DG B 2 11 ? 4.610 10.680 -3.871 1.00 1.03 ? 22 DG B "HO3'" 1 +ATOM 707 H "H2'" . DG B 2 11 ? 1.446 9.210 -4.319 1.00 0.99 ? 22 DG B "H2'" 1 +ATOM 708 H "H2''" . DG B 2 11 ? 3.126 9.193 -4.944 1.00 1.03 ? 22 DG B "H2''" 1 +ATOM 709 H "H1'" . DG B 2 11 ? 3.993 8.354 -2.965 1.00 0.78 ? 22 DG B "H1'" 1 +ATOM 710 H H8 . DG B 2 11 ? 0.155 7.834 -3.132 1.00 0.82 ? 22 DG B H8 1 +ATOM 711 H H1 . DG B 2 11 ? 3.553 2.488 -2.416 1.00 0.84 ? 22 DG B H1 1 +ATOM 712 H H21 . DG B 2 11 ? 5.710 2.978 -2.240 1.00 0.84 ? 22 DG B H21 1 +ATOM 713 H H22 . DG B 2 11 ? 6.308 4.621 -2.298 1.00 0.77 ? 22 DG B H22 1 +# +loop_ +_pdbx_poly_seq_scheme.asym_id +_pdbx_poly_seq_scheme.entity_id +_pdbx_poly_seq_scheme.seq_id +_pdbx_poly_seq_scheme.mon_id +_pdbx_poly_seq_scheme.ndb_seq_num +_pdbx_poly_seq_scheme.pdb_seq_num +_pdbx_poly_seq_scheme.auth_seq_num +_pdbx_poly_seq_scheme.pdb_mon_id +_pdbx_poly_seq_scheme.auth_mon_id +_pdbx_poly_seq_scheme.pdb_strand_id +_pdbx_poly_seq_scheme.pdb_ins_code +_pdbx_poly_seq_scheme.hetero +A 1 1 DC 1 1 1 DC C A . n +A 1 2 DG 2 2 2 DG G A . n +A 1 3 DG 3 3 3 DG G A . n +A 1 4 DA 4 4 4 DA A A . n +A 1 5 DC 5 5 5 DC C A . n +A 1 6 ABR 6 6 6 ABR ABR A . n +A 1 7 DA 7 7 7 DA A A . n +A 1 8 DG 8 8 8 DG G A . n +A 1 9 DA 9 9 9 DA A A . n +A 1 10 DA 10 10 10 DA A A . n +A 1 11 DG 11 11 11 DG G A . n +B 2 1 DC 1 12 12 DC C B . n +B 2 2 DT 2 13 13 DT T B . n +B 2 3 DT 3 14 14 DT T B . n +B 2 4 DC 4 15 15 DC C B . n +B 2 5 DT 5 16 16 DT T B . n +B 2 6 DT 6 17 17 DT T B . n +B 2 7 DG 7 18 18 DG G B . n +B 2 8 DT 8 19 19 DT T B . n +B 2 9 DC 9 20 20 DC C B . n +B 2 10 DC 10 21 21 DC C B . n +B 2 11 DG 11 22 22 DG G B . n +# +_pdbx_struct_mod_residue.id 1 +_pdbx_struct_mod_residue.label_asym_id A +_pdbx_struct_mod_residue.label_comp_id ABR +_pdbx_struct_mod_residue.label_seq_id 6 +_pdbx_struct_mod_residue.auth_asym_id A +_pdbx_struct_mod_residue.auth_comp_id ABR +_pdbx_struct_mod_residue.auth_seq_id 6 +_pdbx_struct_mod_residue.PDB_ins_code ? +_pdbx_struct_mod_residue.parent_comp_id DA +_pdbx_struct_mod_residue.details ? +# +loop_ +_pdbx_audit_revision_history.ordinal +_pdbx_audit_revision_history.data_content_type +_pdbx_audit_revision_history.major_revision +_pdbx_audit_revision_history.minor_revision +_pdbx_audit_revision_history.revision_date +1 'Structure model' 1 0 2002-01-23 +2 'Structure model' 1 1 2008-04-27 +3 'Structure model' 1 2 2011-07-13 +# +_pdbx_audit_revision_details.ordinal 1 +_pdbx_audit_revision_details.revision_ordinal 1 +_pdbx_audit_revision_details.data_content_type 'Structure model' +_pdbx_audit_revision_details.provider repository +_pdbx_audit_revision_details.type 'Initial release' +_pdbx_audit_revision_details.description ? +# +loop_ +_pdbx_audit_revision_group.ordinal +_pdbx_audit_revision_group.revision_ordinal +_pdbx_audit_revision_group.data_content_type +_pdbx_audit_revision_group.group +1 2 'Structure model' 'Version format compliance' +2 3 'Structure model' 'Version format compliance' +# +loop_ +_pdbx_validate_close_contact.id +_pdbx_validate_close_contact.PDB_model_num +_pdbx_validate_close_contact.auth_atom_id_1 +_pdbx_validate_close_contact.auth_asym_id_1 +_pdbx_validate_close_contact.auth_comp_id_1 +_pdbx_validate_close_contact.auth_seq_id_1 +_pdbx_validate_close_contact.PDB_ins_code_1 +_pdbx_validate_close_contact.label_alt_id_1 +_pdbx_validate_close_contact.auth_atom_id_2 +_pdbx_validate_close_contact.auth_asym_id_2 +_pdbx_validate_close_contact.auth_comp_id_2 +_pdbx_validate_close_contact.auth_seq_id_2 +_pdbx_validate_close_contact.PDB_ins_code_2 +_pdbx_validate_close_contact.label_alt_id_2 +_pdbx_validate_close_contact.dist +1 1 HA A ABR 6 ? ? O4 B DT 16 ? ? 1.43 +2 1 "H2''" B DC 15 ? ? "O5'" B DT 16 ? ? 1.48 +3 1 CA A ABR 6 ? ? O4 B DT 16 ? ? 2.15 +# +loop_ +_pdbx_validate_rmsd_angle.id +_pdbx_validate_rmsd_angle.PDB_model_num +_pdbx_validate_rmsd_angle.auth_atom_id_1 +_pdbx_validate_rmsd_angle.auth_asym_id_1 +_pdbx_validate_rmsd_angle.auth_comp_id_1 +_pdbx_validate_rmsd_angle.auth_seq_id_1 +_pdbx_validate_rmsd_angle.PDB_ins_code_1 +_pdbx_validate_rmsd_angle.label_alt_id_1 +_pdbx_validate_rmsd_angle.auth_atom_id_2 +_pdbx_validate_rmsd_angle.auth_asym_id_2 +_pdbx_validate_rmsd_angle.auth_comp_id_2 +_pdbx_validate_rmsd_angle.auth_seq_id_2 +_pdbx_validate_rmsd_angle.PDB_ins_code_2 +_pdbx_validate_rmsd_angle.label_alt_id_2 +_pdbx_validate_rmsd_angle.auth_atom_id_3 +_pdbx_validate_rmsd_angle.auth_asym_id_3 +_pdbx_validate_rmsd_angle.auth_comp_id_3 +_pdbx_validate_rmsd_angle.auth_seq_id_3 +_pdbx_validate_rmsd_angle.PDB_ins_code_3 +_pdbx_validate_rmsd_angle.label_alt_id_3 +_pdbx_validate_rmsd_angle.angle_value +_pdbx_validate_rmsd_angle.angle_target_value +_pdbx_validate_rmsd_angle.angle_deviation +_pdbx_validate_rmsd_angle.angle_standard_deviation +_pdbx_validate_rmsd_angle.linker_flag +1 1 "O4'" A DC 1 ? ? "C1'" A DC 1 ? ? N1 A DC 1 ? ? 110.86 108.30 2.56 0.30 N +2 1 "O4'" A DG 2 ? ? "C1'" A DG 2 ? ? N9 A DG 2 ? ? 110.85 108.30 2.55 0.30 N +3 1 N7 A DG 2 ? ? C8 A DG 2 ? ? N9 A DG 2 ? ? 117.58 113.10 4.48 0.50 N +4 1 C8 A DG 2 ? ? N9 A DG 2 ? ? C4 A DG 2 ? ? 103.98 106.40 -2.42 0.40 N +5 1 "O4'" A DG 3 ? ? "C1'" A DG 3 ? ? N9 A DG 3 ? ? 111.10 108.30 2.80 0.30 N +6 1 N7 A DG 3 ? ? C8 A DG 3 ? ? N9 A DG 3 ? ? 117.66 113.10 4.56 0.50 N +7 1 C8 A DG 3 ? ? N9 A DG 3 ? ? C4 A DG 3 ? ? 103.89 106.40 -2.51 0.40 N +8 1 N7 A DA 4 ? ? C8 A DA 4 ? ? N9 A DA 4 ? ? 117.63 113.80 3.83 0.50 N +9 1 "O4'" A DC 5 ? ? "C1'" A DC 5 ? ? N1 A DC 5 ? ? 110.77 108.30 2.47 0.30 N +10 1 "O4'" A DA 7 ? ? "C1'" A DA 7 ? ? N9 A DA 7 ? ? 110.13 108.30 1.83 0.30 N +11 1 N7 A DA 7 ? ? C8 A DA 7 ? ? N9 A DA 7 ? ? 117.65 113.80 3.85 0.50 N +12 1 "O4'" A DG 8 ? ? "C1'" A DG 8 ? ? N9 A DG 8 ? ? 110.30 108.30 2.00 0.30 N +13 1 N7 A DG 8 ? ? C8 A DG 8 ? ? N9 A DG 8 ? ? 117.78 113.10 4.68 0.50 N +14 1 C8 A DG 8 ? ? N9 A DG 8 ? ? C4 A DG 8 ? ? 103.87 106.40 -2.53 0.40 N +15 1 N7 A DA 9 ? ? C8 A DA 9 ? ? N9 A DA 9 ? ? 117.46 113.80 3.66 0.50 N +16 1 "O4'" A DA 10 ? ? "C1'" A DA 10 ? ? N9 A DA 10 ? ? 110.72 108.30 2.42 0.30 N +17 1 N7 A DA 10 ? ? C8 A DA 10 ? ? N9 A DA 10 ? ? 117.65 113.80 3.85 0.50 N +18 1 "O4'" A DG 11 ? ? "C1'" A DG 11 ? ? N9 A DG 11 ? ? 110.39 108.30 2.09 0.30 N +19 1 N7 A DG 11 ? ? C8 A DG 11 ? ? N9 A DG 11 ? ? 117.67 113.10 4.57 0.50 N +20 1 C8 A DG 11 ? ? N9 A DG 11 ? ? C4 A DG 11 ? ? 103.88 106.40 -2.52 0.40 N +21 1 "O4'" B DC 12 ? ? "C1'" B DC 12 ? ? N1 B DC 12 ? ? 110.33 108.30 2.03 0.30 N +22 1 "O4'" B DT 13 ? ? "C1'" B DT 13 ? ? N1 B DT 13 ? ? 110.95 108.30 2.65 0.30 N +23 1 "O4'" B DT 14 ? ? "C1'" B DT 14 ? ? N1 B DT 14 ? ? 111.10 108.30 2.80 0.30 N +24 1 "O4'" B DC 15 ? ? "C1'" B DC 15 ? ? N1 B DC 15 ? ? 110.85 108.30 2.55 0.30 N +25 1 "O4'" B DT 16 ? ? "C1'" B DT 16 ? ? N1 B DT 16 ? ? 110.54 108.30 2.24 0.30 N +26 1 "O4'" B DT 17 ? ? "C1'" B DT 17 ? ? N1 B DT 17 ? ? 110.54 108.30 2.24 0.30 N +27 1 "O4'" B DG 18 ? ? "C1'" B DG 18 ? ? N9 B DG 18 ? ? 110.89 108.30 2.59 0.30 N +28 1 N7 B DG 18 ? ? C8 B DG 18 ? ? N9 B DG 18 ? ? 117.59 113.10 4.49 0.50 N +29 1 C8 B DG 18 ? ? N9 B DG 18 ? ? C4 B DG 18 ? ? 103.80 106.40 -2.60 0.40 N +30 1 "O4'" B DT 19 ? ? "C1'" B DT 19 ? ? N1 B DT 19 ? ? 110.77 108.30 2.47 0.30 N +31 1 "O4'" B DC 20 ? ? "C1'" B DC 20 ? ? N1 B DC 20 ? ? 111.19 108.30 2.89 0.30 N +32 1 "O4'" B DC 21 ? ? "C1'" B DC 21 ? ? N1 B DC 21 ? ? 111.02 108.30 2.72 0.30 N +33 1 "O4'" B DG 22 ? ? "C1'" B DG 22 ? ? N9 B DG 22 ? ? 111.17 108.30 2.87 0.30 N +34 1 N7 B DG 22 ? ? C8 B DG 22 ? ? N9 B DG 22 ? ? 117.63 113.10 4.53 0.50 N +35 1 C8 B DG 22 ? ? N9 B DG 22 ? ? C4 B DG 22 ? ? 103.79 106.40 -2.61 0.40 N +# +loop_ +_ndb_struct_conf_na.entry_id +_ndb_struct_conf_na.feature +1K5E 'double helix' +1K5E 'b-form double helix' +# +loop_ +_ndb_struct_na_base_pair.model_number +_ndb_struct_na_base_pair.i_label_asym_id +_ndb_struct_na_base_pair.i_label_comp_id +_ndb_struct_na_base_pair.i_label_seq_id +_ndb_struct_na_base_pair.i_symmetry +_ndb_struct_na_base_pair.j_label_asym_id +_ndb_struct_na_base_pair.j_label_comp_id +_ndb_struct_na_base_pair.j_label_seq_id +_ndb_struct_na_base_pair.j_symmetry +_ndb_struct_na_base_pair.shear +_ndb_struct_na_base_pair.stretch +_ndb_struct_na_base_pair.stagger +_ndb_struct_na_base_pair.buckle +_ndb_struct_na_base_pair.propeller +_ndb_struct_na_base_pair.opening +_ndb_struct_na_base_pair.pair_number +_ndb_struct_na_base_pair.pair_name +_ndb_struct_na_base_pair.i_auth_asym_id +_ndb_struct_na_base_pair.i_auth_seq_id +_ndb_struct_na_base_pair.i_PDB_ins_code +_ndb_struct_na_base_pair.j_auth_asym_id +_ndb_struct_na_base_pair.j_auth_seq_id +_ndb_struct_na_base_pair.j_PDB_ins_code +_ndb_struct_na_base_pair.hbond_type_28 +_ndb_struct_na_base_pair.hbond_type_12 +1 A DC 1 1_555 B DG 11 1_555 0.115 -0.122 0.324 -8.032 -10.320 -2.802 1 A_DC1:DG22_B A 1 ? B 22 ? 19 1 +1 A DG 2 1_555 B DC 10 1_555 -0.223 -0.095 -0.232 -10.951 -9.208 1.042 2 A_DG2:DC21_B A 2 ? B 21 ? 19 1 +1 A DG 3 1_555 B DC 9 1_555 -0.195 -0.105 -0.209 -10.182 -10.098 0.655 3 A_DG3:DC20_B A 3 ? B 20 ? 19 1 +1 A DA 4 1_555 B DT 8 1_555 0.101 -0.196 0.399 -10.001 -2.904 1.895 4 A_DA4:DT19_B A 4 ? B 19 ? 20 1 +1 A DC 5 1_555 B DG 7 1_555 0.318 -0.083 0.119 -6.305 7.304 1.607 5 A_DC5:DG18_B A 5 ? B 18 ? 19 1 +1 A ABR 6 1_555 B DT 6 1_555 -0.039 -0.147 -0.300 6.967 -12.813 -1.586 6 A_ABR6:DT17_B A 6 ? B 17 ? 20 1 +1 A DA 7 1_555 B DT 5 1_555 -0.049 -0.170 0.160 1.649 -11.783 4.197 7 A_DA7:DT16_B A 7 ? B 16 ? 20 1 +1 A DG 8 1_555 B DC 4 1_555 -0.065 -0.179 -0.176 -2.161 -13.492 -3.323 8 A_DG8:DC15_B A 8 ? B 15 ? 19 1 +1 A DA 9 1_555 B DT 3 1_555 -0.055 -0.123 0.164 -0.962 -2.256 0.142 9 A_DA9:DT14_B A 9 ? B 14 ? 20 1 +1 A DA 10 1_555 B DT 2 1_555 -0.031 -0.118 -0.064 3.950 -7.185 2.190 10 A_DA10:DT13_B A 10 ? B 13 ? 20 1 +1 A DG 11 1_555 B DC 1 1_555 -0.095 -0.162 0.160 1.145 -14.343 -3.004 11 A_DG11:DC12_B A 11 ? B 12 ? 19 1 +# +loop_ +_ndb_struct_na_base_pair_step.model_number +_ndb_struct_na_base_pair_step.i_label_asym_id_1 +_ndb_struct_na_base_pair_step.i_label_comp_id_1 +_ndb_struct_na_base_pair_step.i_label_seq_id_1 +_ndb_struct_na_base_pair_step.i_symmetry_1 +_ndb_struct_na_base_pair_step.j_label_asym_id_1 +_ndb_struct_na_base_pair_step.j_label_comp_id_1 +_ndb_struct_na_base_pair_step.j_label_seq_id_1 +_ndb_struct_na_base_pair_step.j_symmetry_1 +_ndb_struct_na_base_pair_step.i_label_asym_id_2 +_ndb_struct_na_base_pair_step.i_label_comp_id_2 +_ndb_struct_na_base_pair_step.i_label_seq_id_2 +_ndb_struct_na_base_pair_step.i_symmetry_2 +_ndb_struct_na_base_pair_step.j_label_asym_id_2 +_ndb_struct_na_base_pair_step.j_label_comp_id_2 +_ndb_struct_na_base_pair_step.j_label_seq_id_2 +_ndb_struct_na_base_pair_step.j_symmetry_2 +_ndb_struct_na_base_pair_step.shift +_ndb_struct_na_base_pair_step.slide +_ndb_struct_na_base_pair_step.rise +_ndb_struct_na_base_pair_step.tilt +_ndb_struct_na_base_pair_step.roll +_ndb_struct_na_base_pair_step.twist +_ndb_struct_na_base_pair_step.x_displacement +_ndb_struct_na_base_pair_step.y_displacement +_ndb_struct_na_base_pair_step.helical_rise +_ndb_struct_na_base_pair_step.inclination +_ndb_struct_na_base_pair_step.tip +_ndb_struct_na_base_pair_step.helical_twist +_ndb_struct_na_base_pair_step.step_number +_ndb_struct_na_base_pair_step.step_name +_ndb_struct_na_base_pair_step.i_auth_asym_id_1 +_ndb_struct_na_base_pair_step.i_auth_seq_id_1 +_ndb_struct_na_base_pair_step.i_PDB_ins_code_1 +_ndb_struct_na_base_pair_step.j_auth_asym_id_1 +_ndb_struct_na_base_pair_step.j_auth_seq_id_1 +_ndb_struct_na_base_pair_step.j_PDB_ins_code_1 +_ndb_struct_na_base_pair_step.i_auth_asym_id_2 +_ndb_struct_na_base_pair_step.i_auth_seq_id_2 +_ndb_struct_na_base_pair_step.i_PDB_ins_code_2 +_ndb_struct_na_base_pair_step.j_auth_asym_id_2 +_ndb_struct_na_base_pair_step.j_auth_seq_id_2 +_ndb_struct_na_base_pair_step.j_PDB_ins_code_2 +1 A DC 1 1_555 B DG 11 1_555 A DG 2 1_555 B DC 10 1_555 0.047 -0.621 3.098 1.345 11.695 29.098 -3.165 0.144 2.656 22.167 +-2.549 31.342 1 AA_DC1DG2:DC21DG22_BB A 1 ? B 22 ? A 2 ? B 21 ? +1 A DG 2 1_555 B DC 10 1_555 A DG 3 1_555 B DC 9 1_555 -0.039 -0.637 3.301 -3.411 4.403 32.846 -1.844 -0.499 3.179 7.718 +5.979 33.302 2 AA_DG2DG3:DC20DC21_BB A 2 ? B 21 ? A 3 ? B 20 ? +1 A DG 3 1_555 B DC 9 1_555 A DA 4 1_555 B DT 8 1_555 0.353 -0.829 3.262 -6.529 0.138 33.315 -1.443 -1.639 3.135 0.238 +11.254 33.931 3 AA_DG3DA4:DT19DC20_BB A 3 ? B 20 ? A 4 ? B 19 ? +1 A DA 4 1_555 B DT 8 1_555 A DC 5 1_555 B DG 7 1_555 -0.021 -1.079 3.180 4.330 1.862 32.073 -2.249 0.771 3.085 3.348 +-7.784 32.409 4 AA_DA4DC5:DG18DT19_BB A 4 ? B 19 ? A 5 ? B 18 ? +1 A DC 5 1_555 B DG 7 1_555 A ABR 6 1_555 B DT 6 1_555 -0.532 -0.755 2.745 6.820 3.705 30.234 -1.974 2.040 2.462 6.960 +-12.812 31.192 5 AA_DC5ABR6:DT17DG18_BB A 5 ? B 18 ? A 6 ? B 17 ? +1 A ABR 6 1_555 B DT 6 1_555 A DA 7 1_555 B DT 5 1_555 -0.383 0.807 3.507 -4.363 4.643 41.305 0.600 0.037 3.594 6.535 +6.141 41.772 6 AA_ABR6DA7:DT16DT17_BB A 6 ? B 17 ? A 7 ? B 16 ? +1 A DA 7 1_555 B DT 5 1_555 A DG 8 1_555 B DC 4 1_555 -0.687 -0.595 3.291 -2.651 5.042 33.304 -1.841 0.753 3.213 8.719 +4.584 33.775 7 AA_DA7DG8:DC15DT16_BB A 7 ? B 16 ? A 8 ? B 15 ? +1 A DG 8 1_555 B DC 4 1_555 A DA 9 1_555 B DT 3 1_555 0.179 -0.820 2.744 -6.287 3.729 34.795 -1.792 -1.048 2.575 6.152 +10.371 35.531 8 AA_DG8DA9:DT14DC15_BB A 8 ? B 15 ? A 9 ? B 14 ? +1 A DA 9 1_555 B DT 3 1_555 A DA 10 1_555 B DT 2 1_555 -0.226 -0.776 3.215 1.092 -2.710 34.935 -0.886 0.538 3.256 -4.505 +-1.814 35.053 9 AA_DA9DA10:DT13DT14_BB A 9 ? B 14 ? A 10 ? B 13 ? +1 A DA 10 1_555 B DT 2 1_555 A DG 11 1_555 B DC 1 1_555 -0.387 -0.692 3.486 0.539 -5.343 30.003 -0.161 0.854 3.545 -10.217 +-1.031 30.469 10 AA_DA10DG11:DC12DT13_BB A 10 ? B 13 ? A 11 ? B 12 ? +# diff --git a/testing/data/1molecule.mae b/testing/data/1molecule.mae new file mode 100644 index 000000000..5086acdab --- /dev/null +++ b/testing/data/1molecule.mae @@ -0,0 +1,171 @@ +{ + s_m_m2io_version + ::: + 1.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_name + r_mmod_Potential_Energy-MMFF94s + b_mmod_Minimization_Converged-MMFF94s + r_mmod_RMS_Derivative-MMFF94s + i_mmod_Times_Found-MMFF94s + r_mmod_Relative_Potential_Energy-MMFF94s + i_mmod_Conformation-MMFF94s + ::: + 120_ligand + 120_ligand-imp1 + -381.340515 + 1 + 0.026855 + 286 + 0.000000 + 1 + m_depend[6] { + # First column is dependency index # + i_m_depend_dependency + s_m_depend_property + ::: + 1 20 r_mmod_Potential_Energy-MMFF94s + 2 20 b_mmod_Minimization_Converged-MMFF94s + 3 20 r_mmod_RMS_Derivative-MMFF94s + 4 20 i_mmod_Times_Found-MMFF94s + 5 20 r_mmod_Relative_Potential_Energy-MMFF94s + 6 20 i_mmod_Conformation-MMFF94s + ::: + } + m_atom[31] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_insertion_code + s_m_mmod_res + s_m_chain_name + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + s_m_grow_name + i_m_atomic_number + i_m_formal_charge + i_m_representation + i_m_visibility + s_m_atom_name + i_m_template_index + ::: + 1 2 11.984135 -11.760069 23.013905 1 " " X " " 2 -0.02200 -0.02200 "120 " " C1 " " " 6 0 0 1 "" 0 + 2 2 13.208349 -11.173679 23.384226 1 " " X " " 2 -0.15000 -0.15000 "120 " " C2 " " " 6 0 0 1 "" 0 + 3 2 14.362994 -11.301371 22.599768 1 " " X " " 2 -0.15000 -0.15000 "120 " " C3 " " " 6 0 0 1 "" 0 + 4 2 14.239100 -12.042852 21.425503 1 " " X " " 2 -0.15160 -0.15160 "120 " " C4 " " " 6 0 0 1 "" 0 + 5 2 13.054782 -12.638860 21.020433 1 " " X " " 2 0.22720 0.22720 "120 " " C5 " " " 6 0 0 1 "" 0 + 6 2 11.908733 -12.501834 21.817947 1 " " X " " 2 -0.15000 -0.15000 "120 " " C6 " " " 6 0 0 1 "" 0 + 7 2 10.789842 -11.600774 23.865000 1 " " X " " 2 0.73080 0.73080 "120 " " C7 " " " 6 0 0 1 "" 0 + 8 31 10.486083 -10.416385 24.342833 1 " " X " " 4 -0.75440 -0.75440 "120 " " N1 " " " 7 1 0 1 "" 0 + 9 25 10.037661 -12.640939 24.134905 1 " " X " " 4 -0.75440 -0.75440 "120 " " N2 " " " 7 0 0 1 "" 0 + 10 25 15.136821 -12.366893 20.440437 1 " " X " " 4 0.03320 0.03320 "120 " " N3 " " " 7 0 0 1 "" 0 + 11 25 13.224428 -13.301163 19.828604 1 " " X " " 4 -0.56530 -0.56530 "120 " " N4 " " " 7 0 0 1 "" 0 + 12 2 14.494176 -13.128652 19.486595 1 " " X " " 2 0.14150 0.14150 "120 " " C8 " " " 6 0 0 1 "" 0 + 13 2 15.214800 -13.595745 18.348326 1 " " X " " 2 0.05940 0.05940 "120 " " C1'" " " 6 0 0 1 "" 0 + 14 2 14.576707 -14.340115 17.423361 1 " " X " " 2 -0.15000 -0.15000 "120 " " C2'" " " 6 0 0 1 "" 0 + 15 2 15.251211 -14.842622 16.248535 1 " " X " " 2 -0.15000 -0.15000 "120 " " C3'" " " 6 0 0 1 "" 0 + 16 2 16.545845 -14.571273 16.056757 1 " " X " " 2 -0.04100 -0.04100 "120 " " C4'" " " 6 0 0 1 "" 0 + 17 25 17.234674 -13.817963 16.971483 1 " " X " " 4 -0.53900 -0.53900 "120 " " N5'" " " 7 0 0 1 "" 0 + 18 2 16.677948 -13.296389 18.119677 1 " " X " " 2 0.61560 0.61560 "120 " " C6'" " " 6 0 0 1 "" 0 + 19 15 17.346474 -12.625440 18.907215 1 " " X " " 16 -0.57000 -0.57000 "120 " " O6'" " " 8 0 0 1 "" 0 + 20 41 13.278232 -10.609817 24.315216 1 " " X " " 21 0.15000 0.15000 "120 " " HC2" " " 1 0 0 1 "" 0 + 21 41 15.303086 -10.846291 22.898232 1 " " X " " 21 0.15000 0.15000 "120 " " HC3" " " 1 0 0 1 "" 0 + 22 41 10.975629 -12.957280 21.499336 1 " " X " " 21 0.15000 0.15000 "120 " " HC6" " " 1 0 0 1 "" 0 + 23 44 11.045464 -9.604906 24.121943 1 " " X " " 21 0.45000 0.45000 "120 " "1HH1" " " 1 0 0 1 "" 0 + 24 44 9.676047 -10.275551 24.927372 1 " " X " " 21 0.45000 0.45000 "120 " "2HH1" " " 1 0 0 1 "" 0 + 25 43 10.275645 -13.562348 23.797274 1 " " X " " 21 0.45000 0.45000 "120 " "1HH2" " " 1 0 0 1 "" 0 + 26 43 9.212526 -12.566792 24.710039 1 " " X " " 21 0.45000 0.45000 "120 " "2HH2" " " 1 0 0 1 "" 0 + 27 43 16.113317 -12.094904 20.409389 1 " " X " " 21 0.27000 0.27000 "120 " " HN3" " " 1 0 0 1 "" 0 + 28 41 13.523898 -14.593143 17.525106 1 " " X " " 21 0.15000 0.15000 "120 " "HC2'" " " 1 0 0 1 "" 0 + 29 41 14.687204 -15.437621 15.536089 1 " " X " " 21 0.15000 0.15000 "120 " "HC3'" " " 1 0 0 1 "" 0 + 30 41 17.099112 -14.924771 15.191031 1 " " X " " 21 0.15000 0.15000 "120 " "HC4'" " " 1 0 0 1 "" 0 + 31 43 18.219620 -13.622463 16.807367 1 " " X " " 21 0.37000 0.37000 "120 " "HN5'" " " 1 0 0 1 "" 0 + ::: + } + m_bond[66] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 2 2 1 1 + 2 1 6 1 1 1 + 3 1 7 1 1 1 + 4 2 1 2 1 1 + 5 2 20 1 1 1 + 6 2 3 1 1 1 + 7 3 2 1 1 1 + 8 3 21 1 1 1 + 9 3 4 2 1 1 + 10 4 3 2 1 1 + 11 4 5 1 1 1 + 12 4 10 1 1 1 + 13 5 4 1 1 1 + 14 5 6 2 1 1 + 15 5 11 1 1 1 + 16 6 1 1 1 1 + 17 6 5 2 1 1 + 18 6 22 1 1 1 + 19 7 1 1 1 1 + 20 7 8 2 1 1 + 21 7 9 1 1 1 + 22 8 7 2 1 1 + 23 8 23 1 1 1 + 24 8 24 1 1 1 + 25 9 7 1 1 1 + 26 9 25 1 1 1 + 27 9 26 1 1 1 + 28 10 4 1 1 1 + 29 10 27 1 1 1 + 30 10 12 1 1 1 + 31 11 5 1 1 1 + 32 11 12 2 1 1 + 33 12 10 1 1 1 + 34 12 11 2 1 1 + 35 12 13 1 1 1 + 36 13 12 1 1 1 + 37 13 14 2 1 1 + 38 13 18 1 1 1 + 39 14 13 2 1 1 + 40 14 28 1 1 1 + 41 14 15 1 1 1 + 42 15 14 1 1 1 + 43 15 29 1 1 1 + 44 15 16 2 1 1 + 45 16 15 2 1 1 + 46 16 30 1 1 1 + 47 16 17 1 1 1 + 48 17 16 1 1 1 + 49 17 18 1 1 1 + 50 17 31 1 1 1 + 51 18 13 1 1 1 + 52 18 17 1 1 1 + 53 18 19 2 1 1 + 54 19 18 2 1 1 + 55 20 2 1 1 1 + 56 21 3 1 1 1 + 57 22 6 1 1 1 + 58 23 8 1 1 1 + 59 24 8 1 1 1 + 60 25 9 1 1 1 + 61 26 9 1 1 1 + 62 27 10 1 1 1 + 63 28 14 1 1 1 + 64 29 15 1 1 1 + 65 30 16 1 1 1 + 66 31 17 1 1 1 + ::: + } +} + diff --git a/testing/data/1oky-frag.pdb b/testing/data/1oky-frag.pdb new file mode 100644 index 000000000..55eb8a11a --- /dev/null +++ b/testing/data/1oky-frag.pdb @@ -0,0 +1,341 @@ +ATOM 1 N ARG A 78 12.715 24.065 54.190 1.00 35.86 N +ATOM 2 CA ARG A 78 12.717 25.418 54.732 1.00 34.70 C +ATOM 3 C ARG A 78 14.008 25.666 55.502 1.00 32.87 C +ATOM 4 O ARG A 78 14.651 24.730 55.958 1.00 33.66 O +ATOM 5 CB ARG A 78 11.486 25.627 55.625 1.00 36.69 C +ATOM 6 CG ARG A 78 11.065 24.399 56.410 1.00 39.09 C +ATOM 7 CD ARG A 78 9.623 24.535 56.889 1.00 39.72 C +ATOM 8 NE ARG A 78 8.980 23.248 57.163 0.00 39.34 N +ATOM 9 CZ ARG A 78 9.323 22.430 58.153 0.00 39.35 C +ATOM 10 NH1 ARG A 78 10.312 22.759 58.972 0.00 39.28 N1+ +ATOM 11 NH2 ARG A 78 8.670 21.289 58.337 0.00 39.28 N +ATOM 12 N PRO A 79 14.405 26.939 55.654 1.00 31.42 N +ATOM 13 CA PRO A 79 15.632 27.321 56.364 1.00 30.73 C +ATOM 14 C PRO A 79 15.893 26.586 57.676 1.00 31.83 C +ATOM 15 O PRO A 79 17.024 26.180 57.954 1.00 34.23 O +ATOM 16 CB PRO A 79 15.451 28.819 56.577 1.00 29.43 C +ATOM 17 CG PRO A 79 14.660 29.216 55.387 1.00 30.80 C +ATOM 18 CD PRO A 79 13.628 28.133 55.280 1.00 28.26 C +ATOM 19 N GLU A 80 14.853 26.416 58.480 1.00 30.76 N +ATOM 20 CA GLU A 80 14.998 25.750 59.763 1.00 32.89 C +ATOM 21 C GLU A 80 15.485 24.310 59.624 1.00 31.53 C +ATOM 22 O GLU A 80 15.990 23.740 60.589 1.00 31.12 O +ATOM 23 CB GLU A 80 13.672 25.765 60.514 1.00 35.22 C +ATOM 24 CG GLU A 80 12.706 24.692 60.051 1.00 42.83 C +ATOM 25 CD GLU A 80 11.302 25.220 59.837 1.00 45.43 C +ATOM 26 OE1 GLU A 80 11.104 26.014 58.889 1.00 47.29 O +ATOM 27 OE2 GLU A 80 10.401 24.842 60.618 1.00 46.94 O1- +ATOM 28 N ASP A 81 15.336 23.721 58.439 1.00 29.05 N +ATOM 29 CA ASP A 81 15.779 22.341 58.223 1.00 28.23 C +ATOM 30 C ASP A 81 17.304 22.236 58.157 1.00 27.26 C +ATOM 31 O ASP A 81 17.857 21.136 58.159 1.00 26.24 O +ATOM 32 CB ASP A 81 15.200 21.764 56.915 1.00 28.66 C +ATOM 33 CG ASP A 81 13.673 21.689 56.916 1.00 31.36 C +ATOM 34 OD1 ASP A 81 13.072 21.451 57.988 1.00 31.67 O +ATOM 35 OD2 ASP A 81 13.070 21.848 55.833 1.00 31.65 O1- +ATOM 36 N PHE A 82 17.979 23.380 58.117 1.00 25.86 N +ATOM 37 CA PHE A 82 19.428 23.403 58.001 1.00 24.48 C +ATOM 38 C PHE A 82 20.152 24.126 59.126 1.00 25.30 C +ATOM 39 O PHE A 82 19.564 24.899 59.881 1.00 23.69 O +ATOM 40 CB PHE A 82 19.831 24.089 56.684 1.00 23.93 C +ATOM 41 CG PHE A 82 19.264 23.438 55.456 1.00 24.55 C +ATOM 42 CD1 PHE A 82 19.936 22.390 54.836 1.00 24.06 C +ATOM 43 CD2 PHE A 82 18.044 23.853 54.939 1.00 24.32 C +ATOM 44 CE1 PHE A 82 19.404 21.762 53.725 1.00 24.34 C +ATOM 45 CE2 PHE A 82 17.496 23.230 53.821 1.00 25.20 C +ATOM 46 CZ PHE A 82 18.180 22.178 53.213 1.00 26.06 C +ATOM 47 N LYS A 83 21.448 23.849 59.218 1.00 23.31 N +ATOM 48 CA LYS A 83 22.308 24.520 60.158 1.00 24.29 C +ATOM 49 C LYS A 83 23.305 25.181 59.212 1.00 25.38 C +ATOM 50 O LYS A 83 24.208 24.523 58.684 1.00 27.00 O +ATOM 51 CB LYS A 83 23.021 23.539 61.092 1.00 25.20 C +ATOM 52 CG LYS A 83 23.958 24.234 62.082 1.00 28.23 C +ATOM 53 CD LYS A 83 24.274 23.370 63.304 1.00 32.31 C +ATOM 54 CE LYS A 83 24.929 22.056 62.910 0.00 30.97 C +ATOM 55 NZ LYS A 83 26.203 22.275 62.174 0.00 31.45 N1+ +ATOM 56 N PHE A 84 23.114 26.473 58.967 1.00 22.50 N +ATOM 57 CA PHE A 84 23.990 27.206 58.075 1.00 22.52 C +ATOM 58 C PHE A 84 25.354 27.444 58.679 1.00 23.18 C +ATOM 59 O PHE A 84 25.470 27.723 59.862 1.00 25.00 O +ATOM 60 CB PHE A 84 23.359 28.538 57.687 1.00 21.53 C +ATOM 61 CG PHE A 84 22.173 28.391 56.792 1.00 20.96 C +ATOM 62 CD1 PHE A 84 20.911 28.178 57.321 1.00 19.18 C +ATOM 63 CD2 PHE A 84 22.329 28.406 55.412 1.00 20.87 C +ATOM 64 CE1 PHE A 84 19.824 27.980 56.498 1.00 20.38 C +ATOM 65 CE2 PHE A 84 21.246 28.208 54.575 1.00 22.00 C +ATOM 66 CZ PHE A 84 19.988 27.994 55.117 1.00 21.55 C +ATOM 67 N GLY A 85 26.383 27.339 57.845 1.00 23.63 N +ATOM 68 CA GLY A 85 27.746 27.532 58.300 1.00 23.57 C +ATOM 69 C GLY A 85 28.480 28.674 57.617 1.00 23.63 C +ATOM 70 O GLY A 85 27.925 29.752 57.441 1.00 23.42 O +ATOM 71 N LYS A 86 29.727 28.429 57.227 1.00 23.40 N +ATOM 72 CA LYS A 86 30.556 29.449 56.594 1.00 23.44 C +ATOM 73 C LYS A 86 30.144 29.834 55.182 1.00 24.00 C +ATOM 74 O LYS A 86 29.466 29.089 54.483 1.00 23.76 O +ATOM 75 CB LYS A 86 32.021 29.003 56.571 1.00 25.35 C +ATOM 76 CG LYS A 86 32.287 27.791 55.690 1.00 27.85 C +ATOM 77 CD LYS A 86 33.761 27.419 55.634 1.00 30.43 C +ATOM 78 CE LYS A 86 34.578 28.483 54.915 1.00 36.84 C +ATOM 79 NZ LYS A 86 36.012 28.091 54.701 1.00 39.12 N1+ +ATOM 80 N ILE A 87 30.573 31.022 54.778 1.00 23.19 N +ATOM 81 CA ILE A 87 30.299 31.546 53.454 1.00 22.13 C +ATOM 82 C ILE A 87 31.357 30.974 52.509 1.00 22.74 C +ATOM 83 O ILE A 87 32.546 31.127 52.749 1.00 22.90 O +ATOM 84 CB ILE A 87 30.405 33.090 53.454 1.00 22.96 C +ATOM 85 CG1 ILE A 87 29.279 33.683 54.309 1.00 22.56 C +ATOM 86 CG2 ILE A 87 30.401 33.632 52.018 1.00 18.56 C +ATOM 87 CD1 ILE A 87 29.403 35.182 54.538 1.00 19.38 C +ATOM 88 N LEU A 88 30.929 30.308 51.445 1.00 23.48 N +ATOM 89 CA LEU A 88 31.880 29.748 50.491 1.00 23.67 C +ATOM 90 C LEU A 88 32.296 30.816 49.503 1.00 24.44 C +ATOM 91 O LEU A 88 33.432 30.834 49.036 1.00 25.64 O +ATOM 92 CB LEU A 88 31.264 28.573 49.730 1.00 21.56 C +ATOM 93 CG LEU A 88 30.851 27.410 50.624 1.00 21.00 C +ATOM 94 CD1 LEU A 88 30.215 26.309 49.790 1.00 18.33 C +ATOM 95 CD2 LEU A 88 32.078 26.904 51.369 1.00 18.67 C +ATOM 96 N GLY A 89 31.371 31.710 49.182 1.00 25.11 N +ATOM 97 CA GLY A 89 31.689 32.760 48.240 1.00 29.48 C +ATOM 98 C GLY A 89 30.552 33.741 48.037 1.00 33.48 C +ATOM 99 O GLY A 89 29.401 33.471 48.397 1.00 33.69 O +ATOM 100 N GLU A 90 30.882 34.883 47.443 1.00 36.08 N +ATOM 101 CA GLU A 90 29.906 35.923 47.194 1.00 40.08 C +ATOM 102 C GLU A 90 29.894 36.418 45.761 1.00 41.60 C +ATOM 103 O GLU A 90 30.853 36.246 45.008 1.00 41.55 O +ATOM 104 CB GLU A 90 30.145 37.096 48.149 1.00 42.38 C +ATOM 105 CG GLU A 90 29.517 36.879 49.518 1.00 48.09 C +ATOM 106 CD GLU A 90 29.915 37.928 50.540 1.00 51.40 C +ATOM 107 OE1 GLU A 90 31.070 37.886 51.023 1.00 52.32 O +ATOM 108 OE2 GLU A 90 29.071 38.794 50.859 1.00 54.35 O1- +ATOM 109 N GLY A 91 28.772 37.022 45.397 1.00 43.49 N +ATOM 110 CA GLY A 91 28.597 37.580 44.076 1.00 44.31 C +ATOM 111 C GLY A 91 27.814 38.851 44.307 1.00 45.74 C +ATOM 112 O GLY A 91 27.350 39.103 45.425 1.00 44.55 O +ATOM 113 N SER A 92 27.677 39.669 43.273 1.00 48.13 N +ATOM 114 CA SER A 92 26.919 40.908 43.406 1.00 49.85 C +ATOM 115 C SER A 92 25.483 40.460 43.567 1.00 48.78 C +ATOM 116 O SER A 92 24.676 41.077 44.268 1.00 48.69 O +ATOM 117 CB SER A 92 27.057 41.740 42.131 1.00 52.41 C +ATOM 118 OG SER A 92 26.810 40.936 40.987 1.00 55.89 O +ATOM 119 N PHE A 93 25.205 39.340 42.918 1.00 47.40 N +ATOM 120 CA PHE A 93 23.894 38.727 42.894 1.00 46.93 C +ATOM 121 C PHE A 93 23.459 37.967 44.147 1.00 44.39 C +ATOM 122 O PHE A 93 22.303 38.064 44.561 1.00 43.06 O +ATOM 123 CB PHE A 93 23.811 37.802 41.668 1.00 50.45 C +ATOM 124 CG PHE A 93 25.116 37.102 41.324 1.00 51.20 C +ATOM 125 CD1 PHE A 93 25.298 35.750 41.604 1.00 53.20 C +ATOM 126 CD2 PHE A 93 26.142 37.790 40.677 1.00 52.85 C +ATOM 127 CE1 PHE A 93 26.477 35.091 41.240 1.00 53.19 C +ATOM 128 CE2 PHE A 93 27.319 37.146 40.313 1.00 53.49 C +ATOM 129 CZ PHE A 93 27.486 35.791 40.593 1.00 54.90 C +ATOM 130 N SER A 94 24.371 37.224 44.761 1.00 40.90 N +ATOM 131 CA SER A 94 23.984 36.434 45.919 1.00 37.03 C +ATOM 132 C SER A 94 25.131 35.962 46.799 1.00 33.20 C +ATOM 133 O SER A 94 26.271 36.394 46.655 1.00 30.95 O +ATOM 134 CB SER A 94 23.222 35.212 45.431 1.00 39.70 C +ATOM 135 OG SER A 94 24.048 34.474 44.545 1.00 41.30 O +ATOM 136 N THR A 95 24.806 35.048 47.704 1.00 29.41 N +ATOM 137 CA THR A 95 25.785 34.489 48.618 1.00 27.77 C +ATOM 138 C THR A 95 25.642 32.977 48.661 1.00 24.61 C +ATOM 139 O THR A 95 24.534 32.456 48.712 1.00 25.26 O +ATOM 140 CB THR A 95 25.583 35.023 50.047 1.00 28.81 C +ATOM 141 CG2 THR A 95 26.715 34.566 50.952 1.00 28.68 C +ATOM 142 OG1 THR A 95 25.555 36.454 50.023 1.00 33.47 O +ATOM 143 N VAL A 96 26.769 32.279 48.646 1.00 23.66 N +ATOM 144 CA VAL A 96 26.761 30.823 48.708 1.00 21.51 C +ATOM 145 C VAL A 96 27.322 30.399 50.054 1.00 22.14 C +ATOM 146 O VAL A 96 28.484 30.675 50.374 1.00 23.03 O +ATOM 147 CB VAL A 96 27.624 30.200 47.599 1.00 18.70 C +ATOM 148 CG1 VAL A 96 27.550 28.678 47.687 1.00 19.12 C +ATOM 149 CG2 VAL A 96 27.145 30.668 46.243 1.00 14.70 C +ATOM 150 N VAL A 97 26.494 29.728 50.845 1.00 22.97 N +ATOM 151 CA VAL A 97 26.912 29.289 52.169 1.00 24.98 C +ATOM 152 C VAL A 97 26.831 27.783 52.353 1.00 24.38 C +ATOM 153 O VAL A 97 25.946 27.133 51.804 1.00 27.53 O +ATOM 154 CB VAL A 97 26.070 29.994 53.252 1.00 25.82 C +ATOM 155 CG1 VAL A 97 24.617 29.957 52.868 1.00 29.88 C +ATOM 156 CG2 VAL A 97 26.275 29.333 54.604 1.00 28.88 C +ATOM 157 N LEU A 98 27.769 27.225 53.112 1.00 23.83 N +ATOM 158 CA LEU A 98 27.774 25.790 53.370 1.00 24.18 C +ATOM 159 C LEU A 98 26.719 25.536 54.431 1.00 24.86 C +ATOM 160 O LEU A 98 26.699 26.199 55.457 1.00 26.93 O +ATOM 161 CB LEU A 98 29.149 25.335 53.874 1.00 22.85 C +ATOM 162 CG LEU A 98 29.373 23.848 54.208 1.00 23.74 C +ATOM 163 CD1 LEU A 98 29.097 22.984 52.991 1.00 24.15 C +ATOM 164 CD2 LEU A 98 30.807 23.635 54.680 1.00 22.12 C +ATOM 165 N ALA A 99 25.828 24.591 54.167 1.00 25.32 N +ATOM 166 CA ALA A 99 24.775 24.260 55.113 1.00 24.67 C +ATOM 167 C ALA A 99 24.689 22.756 55.310 1.00 27.33 C +ATOM 168 O ALA A 99 25.022 21.962 54.415 1.00 27.69 O +ATOM 169 CB ALA A 99 23.444 24.788 54.621 1.00 21.55 C +ATOM 170 N ARG A 100 24.236 22.371 56.495 1.00 27.68 N +ATOM 171 CA ARG A 100 24.085 20.968 56.829 1.00 27.71 C +ATOM 172 C ARG A 100 22.630 20.720 57.207 1.00 25.23 C +ATOM 173 O ARG A 100 22.106 21.334 58.134 1.00 26.33 O +ATOM 174 CB ARG A 100 25.016 20.614 57.984 1.00 29.20 C +ATOM 175 CG ARG A 100 24.995 19.156 58.375 1.00 34.78 C +ATOM 176 CD ARG A 100 25.985 18.905 59.503 1.00 38.92 C +ATOM 177 NE ARG A 100 27.376 19.010 59.055 1.00 42.13 N +ATOM 178 CZ ARG A 100 27.979 18.123 58.268 1.00 42.37 C +ATOM 179 NH1 ARG A 100 27.319 17.056 57.835 1.00 42.19 N1+ +ATOM 180 NH2 ARG A 100 29.247 18.295 57.917 1.00 44.30 N +ATOM 181 N GLU A 101 21.972 19.845 56.459 1.00 23.32 N +ATOM 182 CA GLU A 101 20.581 19.516 56.717 1.00 23.78 C +ATOM 183 C GLU A 101 20.478 18.651 57.974 1.00 24.50 C +ATOM 184 O GLU A 101 21.087 17.588 58.053 1.00 25.71 O +ATOM 185 CB GLU A 101 20.006 18.778 55.514 1.00 22.87 C +ATOM 186 CG GLU A 101 18.621 18.226 55.733 1.00 25.59 C +ATOM 187 CD GLU A 101 18.094 17.544 54.499 1.00 29.18 C +ATOM 188 OE1 GLU A 101 18.842 16.727 53.915 1.00 29.87 O +ATOM 189 OE2 GLU A 101 16.937 17.816 54.109 1.00 30.68 O1- +ATOM 190 N LEU A 102 19.703 19.106 58.950 1.00 27.00 N +ATOM 191 CA LEU A 102 19.550 18.384 60.216 1.00 29.65 C +ATOM 192 C LEU A 102 19.083 16.933 60.132 1.00 29.23 C +ATOM 193 O LEU A 102 19.685 16.045 60.729 1.00 30.74 O +ATOM 194 CB LEU A 102 18.601 19.143 61.154 1.00 31.07 C +ATOM 195 CG LEU A 102 19.090 20.455 61.776 1.00 35.10 C +ATOM 196 CD1 LEU A 102 20.549 20.305 62.203 1.00 34.18 C +ATOM 197 CD2 LEU A 102 18.951 21.586 60.787 1.00 35.37 C +ATOM 198 N ALA A 103 18.014 16.692 59.391 1.00 28.25 N +ATOM 199 CA ALA A 103 17.461 15.352 59.285 1.00 28.72 C +ATOM 200 C ALA A 103 18.348 14.302 58.625 1.00 28.33 C +ATOM 201 O ALA A 103 18.185 13.106 58.872 1.00 29.59 O +ATOM 202 CB ALA A 103 16.136 15.414 58.561 1.00 28.39 C +ATOM 203 N THR A 104 19.291 14.735 57.799 1.00 25.88 N +ATOM 204 CA THR A 104 20.130 13.785 57.083 1.00 24.70 C +ATOM 205 C THR A 104 21.605 13.928 57.347 1.00 25.91 C +ATOM 206 O THR A 104 22.377 13.012 57.046 1.00 25.93 O +ATOM 207 CB THR A 104 19.970 13.937 55.574 1.00 22.92 C +ATOM 208 CG2 THR A 104 18.510 13.849 55.167 1.00 18.21 C +ATOM 209 OG1 THR A 104 20.505 15.208 55.183 1.00 24.82 O +ATOM 210 N SER A 105 21.994 15.089 57.868 1.00 25.80 N +ATOM 211 CA SER A 105 23.392 15.377 58.142 1.00 25.46 C +ATOM 212 C SER A 105 24.134 15.685 56.822 1.00 24.29 C +ATOM 213 O SER A 105 25.349 15.846 56.805 1.00 25.83 O +ATOM 214 CB SER A 105 24.037 14.184 58.854 1.00 27.27 C +ATOM 215 OG SER A 105 25.304 14.530 59.370 1.00 33.36 O +ATOM 216 N ARG A 106 23.394 15.772 55.721 1.00 21.42 N +ATOM 217 CA ARG A 106 23.987 16.062 54.414 1.00 20.22 C +ATOM 218 C ARG A 106 24.433 17.513 54.280 1.00 18.75 C +ATOM 219 O ARG A 106 23.771 18.410 54.785 1.00 16.78 O +ATOM 220 CB ARG A 106 22.985 15.747 53.293 1.00 19.96 C +ATOM 221 CG ARG A 106 22.905 14.268 52.915 1.00 16.60 C +ATOM 222 CD ARG A 106 21.708 14.002 52.023 1.00 20.36 C +ATOM 223 NE ARG A 106 21.710 12.656 51.463 1.00 21.89 N +ATOM 224 CZ ARG A 106 20.641 12.070 50.933 1.00 22.68 C +ATOM 225 NH1 ARG A 106 19.479 12.713 50.903 1.00 20.56 N1+ +ATOM 226 NH2 ARG A 106 20.741 10.854 50.407 1.00 22.34 N +ATOM 227 N GLU A 107 25.552 17.730 53.595 1.00 19.14 N +ATOM 228 CA GLU A 107 26.076 19.081 53.379 1.00 23.66 C +ATOM 229 C GLU A 107 25.766 19.574 51.976 1.00 21.91 C +ATOM 230 O GLU A 107 26.073 18.906 50.991 1.00 22.28 O +ATOM 231 CB GLU A 107 27.596 19.139 53.545 1.00 24.49 C +ATOM 232 CG GLU A 107 28.125 18.626 54.862 1.00 33.06 C +ATOM 233 CD GLU A 107 29.591 18.970 55.049 1.00 35.95 C +ATOM 234 OE1 GLU A 107 29.875 20.024 55.660 1.00 37.90 O +ATOM 235 OE2 GLU A 107 30.456 18.198 54.570 1.00 38.45 O1- +ATOM 236 N TYR A 108 25.188 20.761 51.902 1.00 20.39 N +ATOM 237 CA TYR A 108 24.838 21.384 50.637 1.00 19.21 C +ATOM 238 C TYR A 108 25.409 22.791 50.594 1.00 18.91 C +ATOM 239 O TYR A 108 25.598 23.432 51.630 1.00 19.03 O +ATOM 240 CB TYR A 108 23.325 21.501 50.497 1.00 18.43 C +ATOM 241 CG TYR A 108 22.597 20.191 50.364 1.00 23.66 C +ATOM 242 CD1 TYR A 108 22.484 19.555 49.127 1.00 21.85 C +ATOM 243 CD2 TYR A 108 22.002 19.590 51.476 1.00 20.32 C +ATOM 244 CE1 TYR A 108 21.794 18.354 49.008 1.00 24.82 C +ATOM 245 CE2 TYR A 108 21.318 18.404 51.369 1.00 20.24 C +ATOM 246 CZ TYR A 108 21.214 17.785 50.142 1.00 24.04 C +ATOM 247 OH TYR A 108 20.557 16.582 50.055 1.00 24.56 O +ATOM 248 N ALA A 109 25.689 23.263 49.389 1.00 18.11 N +ATOM 249 CA ALA A 109 26.175 24.615 49.192 1.00 16.21 C +ATOM 250 C ALA A 109 24.893 25.306 48.738 1.00 18.11 C +ATOM 251 O ALA A 109 24.378 25.036 47.648 1.00 18.14 O +ATOM 252 CB ALA A 109 27.227 24.652 48.100 1.00 14.35 C +ATOM 253 N ILE A 110 24.356 26.172 49.588 1.00 18.31 N +ATOM 254 CA ILE A 110 23.107 26.844 49.274 1.00 18.51 C +ATOM 255 C ILE A 110 23.265 28.271 48.769 1.00 20.74 C +ATOM 256 O ILE A 110 23.789 29.136 49.469 1.00 21.75 O +ATOM 257 CB ILE A 110 22.183 26.841 50.504 1.00 17.47 C +ATOM 258 CG1 ILE A 110 21.824 25.391 50.860 1.00 14.93 C +ATOM 259 CG2 ILE A 110 20.945 27.689 50.231 1.00 15.88 C +ATOM 260 CD1 ILE A 110 20.835 25.252 51.996 1.00 12.84 C +ATOM 261 N LYS A 111 22.818 28.519 47.547 1.00 19.49 N +ATOM 262 CA LYS A 111 22.918 29.863 47.006 1.00 21.79 C +ATOM 263 C LYS A 111 21.721 30.653 47.502 1.00 21.57 C +ATOM 264 O LYS A 111 20.574 30.232 47.324 1.00 21.14 O +ATOM 265 CB LYS A 111 22.938 29.828 45.476 1.00 22.30 C +ATOM 266 CG LYS A 111 23.191 31.182 44.842 1.00 25.75 C +ATOM 267 CD LYS A 111 23.629 31.035 43.397 1.00 28.34 C +ATOM 268 CE LYS A 111 23.739 32.383 42.717 1.00 29.35 C +ATOM 269 NZ LYS A 111 24.383 32.282 41.393 1.00 29.18 N1+ +ATOM 270 N ILE A 112 21.992 31.788 48.142 1.00 21.00 N +ATOM 271 CA ILE A 112 20.925 32.630 48.677 1.00 23.93 C +ATOM 272 C ILE A 112 20.864 33.956 47.936 1.00 23.44 C +ATOM 273 O ILE A 112 21.872 34.639 47.784 1.00 22.22 O +ATOM 274 CB ILE A 112 21.137 32.913 50.178 1.00 25.11 C +ATOM 275 CG1 ILE A 112 21.439 31.607 50.911 1.00 25.05 C +ATOM 276 CG2 ILE A 112 19.886 33.556 50.769 1.00 22.33 C +ATOM 277 CD1 ILE A 112 21.770 31.793 52.381 1.00 27.74 C +ATOM 278 N LEU A 113 19.670 34.310 47.481 1.00 24.95 N +ATOM 279 CA LEU A 113 19.463 35.550 46.738 1.00 26.72 C +ATOM 280 C LEU A 113 18.331 36.373 47.342 1.00 28.53 C +ATOM 281 O LEU A 113 17.271 35.835 47.680 1.00 30.61 O +ATOM 282 CB LEU A 113 19.112 35.251 45.272 1.00 25.57 C +ATOM 283 CG LEU A 113 20.031 34.370 44.422 1.00 27.64 C +ATOM 284 CD1 LEU A 113 19.732 32.901 44.701 1.00 25.42 C +ATOM 285 CD2 LEU A 113 19.819 34.677 42.941 1.00 27.07 C +ATOM 286 N GLU A 114 18.553 37.676 47.475 1.00 30.23 N +ATOM 287 CA GLU A 114 17.530 38.566 48.012 1.00 32.47 C +ATOM 288 C GLU A 114 16.575 38.979 46.887 1.00 31.93 C +ATOM 289 O GLU A 114 16.971 39.687 45.961 1.00 31.30 O +ATOM 290 CB GLU A 114 18.177 39.813 48.610 1.00 35.76 C +ATOM 291 CG GLU A 114 17.163 40.834 49.106 1.00 43.23 C +ATOM 292 CD GLU A 114 17.802 42.145 49.516 1.00 46.47 C +ATOM 293 OE1 GLU A 114 18.514 42.744 48.679 1.00 48.92 O +ATOM 294 OE2 GLU A 114 17.587 42.579 50.669 1.00 49.01 O1- +ATOM 295 N LYS A 115 15.324 38.536 46.966 1.00 31.49 N +ATOM 296 CA LYS A 115 14.340 38.863 45.938 1.00 32.54 C +ATOM 297 C LYS A 115 14.230 40.362 45.638 1.00 34.69 C +ATOM 298 O LYS A 115 14.034 40.763 44.487 1.00 34.52 O +ATOM 299 CB LYS A 115 12.962 38.302 46.322 1.00 29.82 C +ATOM 300 CG LYS A 115 12.829 36.796 46.073 1.00 28.98 C +ATOM 301 CD LYS A 115 11.442 36.232 46.404 1.00 24.86 C +ATOM 302 CE LYS A 115 11.245 36.038 47.896 1.00 24.80 C +ATOM 303 NZ LYS A 115 9.930 35.415 48.208 1.00 25.06 N1+ +ATOM 304 N ARG A 116 14.369 41.188 46.670 1.00 36.46 N +ATOM 305 CA ARG A 116 14.263 42.635 46.505 1.00 39.57 C +ATOM 306 C ARG A 116 15.390 43.142 45.612 1.00 38.58 C +ATOM 307 O ARG A 116 15.161 43.869 44.647 1.00 37.57 O +ATOM 308 CB ARG A 116 14.333 43.326 47.876 1.00 43.11 C +ATOM 309 CG ARG A 116 13.758 44.738 47.917 1.00 48.26 C +ATOM 310 CD ARG A 116 14.706 45.715 48.616 1.00 53.35 C +ATOM 311 NE ARG A 116 15.035 45.316 49.986 1.00 57.21 N +ATOM 312 CZ ARG A 116 14.367 45.696 51.075 1.00 58.88 C +ATOM 313 NH1 ARG A 116 13.313 46.502 50.973 1.00 59.80 N1+ +ATOM 314 NH2 ARG A 116 14.756 45.270 52.272 1.00 57.46 N +ATOM 315 N HIS A 117 16.609 42.736 45.944 1.00 38.69 N +ATOM 316 CA HIS A 117 17.798 43.136 45.208 1.00 36.79 C +ATOM 317 C HIS A 117 17.713 42.696 43.749 1.00 35.74 C +ATOM 318 O HIS A 117 18.036 43.459 42.842 1.00 36.71 O +ATOM 319 CB HIS A 117 19.027 42.527 45.880 1.00 36.51 C +ATOM 320 CG HIS A 117 20.331 43.017 45.332 1.00 37.97 C +ATOM 321 CD2 HIS A 117 21.352 42.354 44.739 1.00 39.02 C +ATOM 322 ND1 HIS A 117 20.719 44.337 45.397 1.00 38.47 N +ATOM 323 CE1 HIS A 117 21.922 44.468 44.868 1.00 39.26 C +ATOM 324 NE2 HIS A 117 22.330 43.280 44.462 1.00 39.58 N +ATOM 325 N ILE A 118 17.274 41.462 43.531 1.00 33.92 N +ATOM 326 CA ILE A 118 17.146 40.916 42.185 1.00 33.03 C +ATOM 327 C ILE A 118 16.154 41.714 41.341 1.00 32.08 C +ATOM 328 O ILE A 118 16.430 42.050 40.194 1.00 30.30 O +ATOM 329 CB ILE A 118 16.664 39.451 42.233 1.00 34.28 C +ATOM 330 CG1 ILE A 118 17.751 38.562 42.836 1.00 34.38 C +ATOM 331 CG2 ILE A 118 16.286 38.976 40.834 1.00 34.35 C +ATOM 332 CD1 ILE A 118 17.312 37.125 43.019 1.00 35.92 C +ATOM 333 N ILE A 119 14.989 41.992 41.913 1.00 32.08 N +ATOM 334 CA ILE A 119 13.952 42.740 41.221 1.00 32.64 C +ATOM 335 C ILE A 119 14.419 44.151 40.886 1.00 34.44 C +ATOM 336 O ILE A 119 14.242 44.625 39.764 1.00 33.72 O +ATOM 337 CB ILE A 119 12.677 42.808 42.083 1.00 32.36 C +ATOM 338 CG1 ILE A 119 12.015 41.430 42.102 1.00 28.46 C +ATOM 339 CG2 ILE A 119 11.732 43.885 41.562 1.00 27.89 C +ATOM 340 CD1 ILE A 119 10.890 41.300 43.093 1.00 27.43 C +END diff --git a/testing/data/1oky.pdb.gz b/testing/data/1oky.pdb.gz new file mode 100644 index 000000000..d2aee1b8e Binary files /dev/null and b/testing/data/1oky.pdb.gz differ diff --git a/testing/data/1rna.cif b/testing/data/1rna.cif new file mode 100644 index 000000000..f49d1d517 --- /dev/null +++ b/testing/data/1rna.cif @@ -0,0 +1,1702 @@ +data_1RNA +# +_entry.id 1RNA +# +_audit_conform.dict_name mmcif_pdbx.dic +_audit_conform.dict_version 5.292 +_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic +# +loop_ +_database_2.database_id +_database_2.database_code +PDB 1RNA +RCSB ARN035 +WWPDB D_1000176131 +# +_pdbx_database_status.status_code REL +_pdbx_database_status.entry_id 1RNA +_pdbx_database_status.recvd_initial_deposition_date 1990-02-01 +_pdbx_database_status.deposit_site BNL +_pdbx_database_status.process_site BNL +_pdbx_database_status.SG_entry . +_pdbx_database_status.pdb_format_compatible Y +_pdbx_database_status.status_code_mr ? +_pdbx_database_status.status_code_sf ? +_pdbx_database_status.status_code_cs ? +_pdbx_database_status.methods_development_category ? +# +loop_ +_audit_author.name +_audit_author.pdbx_ordinal +'Dock-Bregeon, A.C.' 1 +'Chevrier, B.' 2 +'Podjarny, A.' 3 +'Johnson, J.' 4 +'De Bear, J.S.' 5 +'Gough, G.R.' 6 +'Gilham, P.T.' 7 +'Moras, D.' 8 +# +loop_ +_citation.id +_citation.title +_citation.journal_abbrev +_citation.journal_volume +_citation.page_first +_citation.page_last +_citation.year +_citation.journal_id_ASTM +_citation.country +_citation.journal_id_ISSN +_citation.journal_id_CSD +_citation.book_publisher +_citation.pdbx_database_id_PubMed +_citation.pdbx_database_id_DOI +primary 'Crystallographic structure of an RNA helix: [U(UA)6A]2.' J.Mol.Biol. 209 459 474 1989 JMOBAK UK 0022-2836 0070 ? 2479753 +'10.1016/0022-2836(89)90010-7' +1 'High Resolution Structure of the RNA Duplex [u(u-A)6a]2' Nature 335 375 378 1988 NATUAS UK 0028-0836 0006 ? ? +? +# +loop_ +_citation_author.citation_id +_citation_author.name +_citation_author.ordinal +primary 'Dock-Bregeon, A.C.' 1 +primary 'Chevrier, B.' 2 +primary 'Podjarny, A.' 3 +primary 'Johnson, J.' 4 +primary 'de Bear, J.S.' 5 +primary 'Gough, G.R.' 6 +primary 'Gilham, P.T.' 7 +primary 'Moras, D.' 8 +1 'Dock-Bregeon, A.C.' 9 +1 'Chevier, B.' 10 +1 'Podjarny, A.' 11 +1 'Moras, D.' 12 +1 'De Bear, J.S.' 13 +1 'Gough, G.R.' 14 +1 'Gilham, P.T.' 15 +1 'Johnson, J.E.' 16 +# +_cell.entry_id 1RNA +_cell.length_a 34.110 +_cell.length_b 44.610 +_cell.length_c 49.110 +_cell.angle_alpha 90.00 +_cell.angle_beta 90.00 +_cell.angle_gamma 90.00 +_cell.Z_PDB 8 +_cell.pdbx_unique_axis ? +# +_symmetry.entry_id 1RNA +_symmetry.space_group_name_H-M 'P 21 21 21' +_symmetry.pdbx_full_space_group_name_H-M ? +_symmetry.cell_setting ? +_symmetry.Int_Tables_number 19 +# +loop_ +_entity.id +_entity.type +_entity.src_method +_entity.pdbx_description +_entity.formula_weight +_entity.pdbx_number_of_molecules +_entity.pdbx_ec +_entity.pdbx_mutation +_entity.pdbx_fragment +_entity.details +1 polymer syn +;RNA (5'-R(*UP*UP*AP*UP*AP*UP*AP*UP*AP*UP*AP*UP*AP*A)-3') +; +4402.644 2 ? ? ? ? +2 water nat water 18.015 91 ? ? ? ? +# +_entity_poly.entity_id 1 +_entity_poly.type polyribonucleotide +_entity_poly.nstd_linkage no +_entity_poly.nstd_monomer no +_entity_poly.pdbx_seq_one_letter_code UUAUAUAUAUAUAA +_entity_poly.pdbx_seq_one_letter_code_can UUAUAUAUAUAUAA +_entity_poly.pdbx_strand_id A,B +_entity_poly.pdbx_target_identifier ? +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.num +_entity_poly_seq.mon_id +_entity_poly_seq.hetero +1 1 U n +1 2 U n +1 3 A n +1 4 U n +1 5 A n +1 6 U n +1 7 A n +1 8 U n +1 9 A n +1 10 U n +1 11 A n +1 12 U n +1 13 A n +1 14 A n +# +_struct_ref.id 1 +_struct_ref.entity_id 1 +_struct_ref.db_name PDB +_struct_ref.db_code 1RNA +_struct_ref.pdbx_db_accession 1RNA +_struct_ref.pdbx_db_isoform ? +_struct_ref.pdbx_seq_one_letter_code ? +_struct_ref.pdbx_align_begin ? +# +loop_ +_struct_ref_seq.align_id +_struct_ref_seq.ref_id +_struct_ref_seq.pdbx_PDB_id_code +_struct_ref_seq.pdbx_strand_id +_struct_ref_seq.seq_align_beg +_struct_ref_seq.pdbx_seq_align_beg_ins_code +_struct_ref_seq.seq_align_end +_struct_ref_seq.pdbx_seq_align_end_ins_code +_struct_ref_seq.pdbx_db_accession +_struct_ref_seq.db_align_beg +_struct_ref_seq.pdbx_db_align_beg_ins_code +_struct_ref_seq.db_align_end +_struct_ref_seq.pdbx_db_align_end_ins_code +_struct_ref_seq.pdbx_auth_seq_align_beg +_struct_ref_seq.pdbx_auth_seq_align_end +1 1 1RNA A 1 ? 14 ? 1RNA 1 ? 14 ? 1 14 +2 1 1RNA B 1 ? 14 ? 1RNA 15 ? 28 ? 15 28 +# +loop_ +_chem_comp.id +_chem_comp.type +_chem_comp.mon_nstd_flag +_chem_comp.name +_chem_comp.pdbx_synonyms +_chem_comp.formula +_chem_comp.formula_weight +A 'RNA linking' y "ADENOSINE-5'-MONOPHOSPHATE" ? 'C10 H14 N5 O7 P' 347.221 +HOH non-polymer . WATER ? 'H2 O' 18.015 +U 'RNA linking' y "URIDINE-5'-MONOPHOSPHATE" ? 'C9 H13 N2 O9 P' 324.181 +# +_exptl.entry_id 1RNA +_exptl.method 'X-RAY DIFFRACTION' +_exptl.crystals_number ? +# +_exptl_crystal.id 1 +_exptl_crystal.density_meas ? +_exptl_crystal.density_Matthews 2.12 +_exptl_crystal.density_percent_sol 42.03 +_exptl_crystal.description ? +# +_exptl_crystal_grow.crystal_id 1 +_exptl_crystal_grow.method 'VAPOR DIFFUSION, HANGING DROP' +_exptl_crystal_grow.temp 308.00 +_exptl_crystal_grow.temp_details ? +_exptl_crystal_grow.pH 6.50 +_exptl_crystal_grow.pdbx_details 'pH 6.50, VAPOR DIFFUSION, HANGING DROP, temperature 308.00K' +_exptl_crystal_grow.pdbx_pH_range ? +# +loop_ +_exptl_crystal_grow_comp.crystal_id +_exptl_crystal_grow_comp.id +_exptl_crystal_grow_comp.sol_id +_exptl_crystal_grow_comp.name +_exptl_crystal_grow_comp.volume +_exptl_crystal_grow_comp.conc +_exptl_crystal_grow_comp.details +1 1 1 WATER ? ? ? +1 2 1 MPD ? ? ? +1 3 1 'NA CACODYLATE' ? ? ? +1 4 1 SPERMINE ? ? ? +1 5 1 MG2+ ? ? ? +1 6 2 WATER ? ? ? +1 7 2 MPD ? ? ? +# +_diffrn.id 1 +_diffrn.ambient_temp 291.00 +_diffrn.ambient_temp_details ? +_diffrn.crystal_id 1 +# +_diffrn_detector.diffrn_id 1 +_diffrn_detector.detector DIFFRACTOMETER +_diffrn_detector.type 'ENRAF-NONIUS CAD4' +_diffrn_detector.pdbx_collection_date ? +_diffrn_detector.details ? +# +_diffrn_radiation.diffrn_id 1 +_diffrn_radiation.wavelength_id 1 +_diffrn_radiation.pdbx_monochromatic_or_laue_m_l ? +_diffrn_radiation.monochromator ? +_diffrn_radiation.pdbx_diffrn_protocol ? +_diffrn_radiation.pdbx_scattering_type x-ray +# +_diffrn_radiation_wavelength.id 1 +_diffrn_radiation_wavelength.wavelength . +_diffrn_radiation_wavelength.wt 1.0 +# +_diffrn_source.diffrn_id 1 +_diffrn_source.source ? +_diffrn_source.type ? +_diffrn_source.pdbx_synchrotron_site ? +_diffrn_source.pdbx_synchrotron_beamline ? +_diffrn_source.pdbx_wavelength ? +_diffrn_source.pdbx_wavelength_list ? +# +_reflns.entry_id 1RNA +_reflns.observed_criterion_sigma_I ? +_reflns.observed_criterion_sigma_F 2.000 +_reflns.d_resolution_low 25.000 +_reflns.d_resolution_high 2.250 +_reflns.number_obs 2492 +_reflns.number_all 4924 +_reflns.percent_possible_obs ? +_reflns.pdbx_Rmerge_I_obs ? +_reflns.pdbx_Rsym_value ? +_reflns.pdbx_netI_over_sigmaI ? +_reflns.B_iso_Wilson_estimate ? +_reflns.pdbx_redundancy ? +_reflns.pdbx_diffrn_id 1 +_reflns.pdbx_ordinal 1 +# +_refine.entry_id 1RNA +_refine.ls_number_reflns_obs 2437 +_refine.ls_number_reflns_all ? +_refine.pdbx_ls_sigma_I ? +_refine.pdbx_ls_sigma_F 2.000 +_refine.pdbx_data_cutoff_high_absF ? +_refine.pdbx_data_cutoff_low_absF ? +_refine.pdbx_data_cutoff_high_rms_absF ? +_refine.ls_d_res_low 10.000 +_refine.ls_d_res_high 2.250 +_refine.ls_percent_reflns_obs ? +_refine.ls_R_factor_obs 0.1310000 +_refine.ls_R_factor_all ? +_refine.ls_R_factor_R_work ? +_refine.ls_R_factor_R_free ? +_refine.ls_R_factor_R_free_error ? +_refine.ls_R_factor_R_free_error_details ? +_refine.ls_percent_reflns_R_free ? +_refine.ls_number_reflns_R_free ? +_refine.ls_number_parameters ? +_refine.ls_number_restraints ? +_refine.occupancy_min 0.51 +_refine.occupancy_max 1.00 +_refine.B_iso_mean ? +_refine.aniso_B[1][1] ? +_refine.aniso_B[2][2] ? +_refine.aniso_B[3][3] ? +_refine.aniso_B[1][2] ? +_refine.aniso_B[1][3] ? +_refine.aniso_B[2][3] ? +_refine.solvent_model_details ? +_refine.solvent_model_param_ksol ? +_refine.solvent_model_param_bsol ? +_refine.pdbx_ls_cross_valid_method ? +_refine.details ? +_refine.pdbx_starting_model ? +_refine.pdbx_method_to_determine_struct ? +_refine.pdbx_isotropic_thermal_model ? +_refine.pdbx_stereochemistry_target_values ? +_refine.pdbx_stereochem_target_val_spec_case ? +_refine.pdbx_R_Free_selection_details ? +_refine.pdbx_overall_ESU_R ? +_refine.pdbx_overall_ESU_R_Free ? +_refine.overall_SU_ML ? +_refine.overall_SU_B ? +_refine.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine.pdbx_diffrn_id 1 +_refine.pdbx_TLS_residual_ADP_flag ? +_refine.correlation_coeff_Fo_to_Fc ? +_refine.correlation_coeff_Fo_to_Fc_free ? +_refine.pdbx_solvent_vdw_probe_radii ? +_refine.pdbx_solvent_ion_probe_radii ? +_refine.pdbx_solvent_shrinkage_radii ? +_refine.pdbx_overall_phase_error ? +_refine.overall_SU_R_Cruickshank_DPI ? +_refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? +_refine.pdbx_overall_SU_R_Blow_DPI ? +_refine.pdbx_overall_SU_R_free_Blow_DPI ? +# +_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine_hist.cycle_id LAST +_refine_hist.pdbx_number_atoms_protein 0 +_refine_hist.pdbx_number_atoms_nucleic_acid 582 +_refine_hist.pdbx_number_atoms_ligand 0 +_refine_hist.number_atoms_solvent 91 +_refine_hist.number_atoms_total 673 +_refine_hist.d_res_high 2.250 +_refine_hist.d_res_low 10.000 +# +loop_ +_refine_ls_restr.type +_refine_ls_restr.dev_ideal +_refine_ls_restr.dev_ideal_target +_refine_ls_restr.weight +_refine_ls_restr.number +_refine_ls_restr.pdbx_refine_id +_refine_ls_restr.pdbx_restraint_function +n_bond_d 0.004 0.010 ? ? 'X-RAY DIFFRACTION' ? +n_angle_d 0.035 0.050 ? ? 'X-RAY DIFFRACTION' ? +n_planar_d ? ? ? ? 'X-RAY DIFFRACTION' ? +n_hb_or_metal_coord ? ? ? ? 'X-RAY DIFFRACTION' ? +n_sugar_bond_it 3.490 7.500 ? ? 'X-RAY DIFFRACTION' ? +n_sugar_angle_it 4.300 7.500 ? ? 'X-RAY DIFFRACTION' ? +n_phos_bond_it 5.020 7.500 ? ? 'X-RAY DIFFRACTION' ? +n_phos_angle_it 4.550 7.500 ? ? 'X-RAY DIFFRACTION' ? +n_bond_angle_restr ? ? ? ? 'X-RAY DIFFRACTION' ? +n_dihedral_angle_restr ? ? ? ? 'X-RAY DIFFRACTION' ? +n_impr_tor ? ? ? ? 'X-RAY DIFFRACTION' ? +n_sugar_bond_d ? ? ? ? 'X-RAY DIFFRACTION' ? +n_sugar_bond_angle_d ? ? ? ? 'X-RAY DIFFRACTION' ? +n_phos_bond_d ? ? ? ? 'X-RAY DIFFRACTION' ? +n_phos_bond_angle_d ? ? ? ? 'X-RAY DIFFRACTION' ? +n_plane_restr 0.017 0.030 ? ? 'X-RAY DIFFRACTION' ? +n_chiral_restr 0.077 0.100 ? ? 'X-RAY DIFFRACTION' ? +n_singtor_nbd 0.139 0.250 ? ? 'X-RAY DIFFRACTION' ? +n_multtor_nbd 0.168 0.250 ? ? 'X-RAY DIFFRACTION' ? +n_xhyhbond_nbd ? ? ? ? 'X-RAY DIFFRACTION' ? +# +_struct.entry_id 1RNA +_struct.title 'CRYSTALLOGRAPHIC STRUCTURE OF AN RNA HELIX: [U(U-A)6A]2' +_struct.pdbx_descriptor "5'-R(*UP*UP*AP*UP*AP*UP*AP*UP*AP*UP*AP*UP*AP*A)-3'" +_struct.pdbx_model_details ? +_struct.pdbx_CASP_flag ? +_struct.pdbx_model_type_details ? +# +_struct_keywords.entry_id 1RNA +_struct_keywords.pdbx_keywords RNA +_struct_keywords.text 'A-RNA, DOUBLE HELIX, RNA' +# +loop_ +_struct_asym.id +_struct_asym.pdbx_blank_PDB_chainid_flag +_struct_asym.pdbx_modified +_struct_asym.entity_id +_struct_asym.details +A N N 1 ? +B N N 1 ? +C N N 2 ? +D N N 2 ? +# +_struct_biol.id 1 +# +loop_ +_struct_conn.id +_struct_conn.conn_type_id +_struct_conn.pdbx_leaving_atom_flag +_struct_conn.pdbx_PDB_id +_struct_conn.ptnr1_label_asym_id +_struct_conn.ptnr1_label_comp_id +_struct_conn.ptnr1_label_seq_id +_struct_conn.ptnr1_label_atom_id +_struct_conn.pdbx_ptnr1_label_alt_id +_struct_conn.pdbx_ptnr1_PDB_ins_code +_struct_conn.pdbx_ptnr1_standard_comp_id +_struct_conn.ptnr1_symmetry +_struct_conn.ptnr2_label_asym_id +_struct_conn.ptnr2_label_comp_id +_struct_conn.ptnr2_label_seq_id +_struct_conn.ptnr2_label_atom_id +_struct_conn.pdbx_ptnr2_label_alt_id +_struct_conn.pdbx_ptnr2_PDB_ins_code +_struct_conn.ptnr1_auth_asym_id +_struct_conn.ptnr1_auth_comp_id +_struct_conn.ptnr1_auth_seq_id +_struct_conn.ptnr2_auth_asym_id +_struct_conn.ptnr2_auth_comp_id +_struct_conn.ptnr2_auth_seq_id +_struct_conn.ptnr2_symmetry +_struct_conn.pdbx_ptnr3_label_atom_id +_struct_conn.pdbx_ptnr3_label_seq_id +_struct_conn.pdbx_ptnr3_label_comp_id +_struct_conn.pdbx_ptnr3_label_asym_id +_struct_conn.pdbx_ptnr3_label_alt_id +_struct_conn.pdbx_ptnr3_PDB_ins_code +_struct_conn.details +_struct_conn.pdbx_dist_value +_struct_conn.pdbx_value_order +hydrog1 hydrog ? ? A U 1 N3 ? ? ? 1_555 B A 14 N1 ? ? A U 1 B A 28 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog2 hydrog ? ? A U 1 O4 ? ? ? 1_555 B A 14 N6 ? ? A U 1 B A 28 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog3 hydrog ? ? A U 2 N3 ? ? ? 1_555 B A 13 N1 ? ? A U 2 B A 27 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog4 hydrog ? ? A U 2 O4 ? ? ? 1_555 B A 13 N6 ? ? A U 2 B A 27 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog5 hydrog ? ? A A 3 N1 ? ? ? 1_555 B U 12 N3 ? ? A A 3 B U 26 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog6 hydrog ? ? A A 3 N6 ? ? ? 1_555 B U 12 O4 ? ? A A 3 B U 26 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog7 hydrog ? ? A U 4 N3 ? ? ? 1_555 B A 11 N1 ? ? A U 4 B A 25 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog8 hydrog ? ? A U 4 O4 ? ? ? 1_555 B A 11 N6 ? ? A U 4 B A 25 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog9 hydrog ? ? A A 5 N1 ? ? ? 1_555 B U 10 N3 ? ? A A 5 B U 24 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog10 hydrog ? ? A A 5 N6 ? ? ? 1_555 B U 10 O4 ? ? A A 5 B U 24 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog11 hydrog ? ? A U 6 N3 ? ? ? 1_555 B A 9 N1 ? ? A U 6 B A 23 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog12 hydrog ? ? A U 6 O4 ? ? ? 1_555 B A 9 N6 ? ? A U 6 B A 23 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog13 hydrog ? ? A A 7 N1 ? ? ? 1_555 B U 8 N3 ? ? A A 7 B U 22 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog14 hydrog ? ? A A 7 N6 ? ? ? 1_555 B U 8 O4 ? ? A A 7 B U 22 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog15 hydrog ? ? A U 8 N3 ? ? ? 1_555 B A 7 N1 ? ? A U 8 B A 21 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog16 hydrog ? ? A U 8 O4 ? ? ? 1_555 B A 7 N6 ? ? A U 8 B A 21 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog17 hydrog ? ? A A 9 N1 ? ? ? 1_555 B U 6 N3 ? ? A A 9 B U 20 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog18 hydrog ? ? A A 9 N6 ? ? ? 1_555 B U 6 O4 ? ? A A 9 B U 20 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog19 hydrog ? ? A U 10 N3 ? ? ? 1_555 B A 5 N1 ? ? A U 10 B A 19 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog20 hydrog ? ? A U 10 O4 ? ? ? 1_555 B A 5 N6 ? ? A U 10 B A 19 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog21 hydrog ? ? A A 11 N1 ? ? ? 1_555 B U 4 N3 ? ? A A 11 B U 18 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog22 hydrog ? ? A A 11 N6 ? ? ? 1_555 B U 4 O4 ? ? A A 11 B U 18 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog23 hydrog ? ? A U 12 N3 ? ? ? 1_555 B A 3 N1 ? ? A U 12 B A 17 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog24 hydrog ? ? A U 12 O4 ? ? ? 1_555 B A 3 N6 ? ? A U 12 B A 17 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog25 hydrog ? ? A A 13 N1 ? ? ? 1_555 B U 2 N3 ? ? A A 13 B U 16 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog26 hydrog ? ? A A 13 N6 ? ? ? 1_555 B U 2 O4 ? ? A A 13 B U 16 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog27 hydrog ? ? A A 14 N1 ? ? ? 1_555 B U 1 N3 ? ? A A 14 B U 15 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +hydrog28 hydrog ? ? A A 14 N6 ? ? ? 1_555 B U 1 O4 ? ? A A 14 B U 15 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? +# +_struct_conn_type.id hydrog +_struct_conn_type.criteria ? +_struct_conn_type.reference ? +# +_database_PDB_matrix.entry_id 1RNA +_database_PDB_matrix.origx[1][1] 1.000000 +_database_PDB_matrix.origx[1][2] 0.000000 +_database_PDB_matrix.origx[1][3] 0.000000 +_database_PDB_matrix.origx[2][1] 0.000000 +_database_PDB_matrix.origx[2][2] 1.000000 +_database_PDB_matrix.origx[2][3] 0.000000 +_database_PDB_matrix.origx[3][1] 0.000000 +_database_PDB_matrix.origx[3][2] 0.000000 +_database_PDB_matrix.origx[3][3] 1.000000 +_database_PDB_matrix.origx_vector[1] 0.00000 +_database_PDB_matrix.origx_vector[2] 0.00000 +_database_PDB_matrix.origx_vector[3] 0.00000 +# +_atom_sites.entry_id 1RNA +_atom_sites.fract_transf_matrix[1][1] 0.029317 +_atom_sites.fract_transf_matrix[1][2] 0.000000 +_atom_sites.fract_transf_matrix[1][3] 0.000000 +_atom_sites.fract_transf_matrix[2][1] 0.000000 +_atom_sites.fract_transf_matrix[2][2] 0.022416 +_atom_sites.fract_transf_matrix[2][3] 0.000000 +_atom_sites.fract_transf_matrix[3][1] 0.000000 +_atom_sites.fract_transf_matrix[3][2] 0.000000 +_atom_sites.fract_transf_matrix[3][3] 0.020362 +_atom_sites.fract_transf_vector[1] 0.00000 +_atom_sites.fract_transf_vector[2] 0.00000 +_atom_sites.fract_transf_vector[3] 0.00000 +# +loop_ +_atom_type.symbol +C +N +O +P +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.pdbx_formal_charge +_atom_site.auth_seq_id +_atom_site.auth_comp_id +_atom_site.auth_asym_id +_atom_site.auth_atom_id +_atom_site.pdbx_PDB_model_num +ATOM 1 O "O5'" . U A 1 1 ? 11.161 14.632 23.863 1.00 17.12 ? 1 U A "O5'" 1 +ATOM 2 C "C5'" . U A 1 1 ? 10.813 13.651 24.869 1.00 8.66 ? 1 U A "C5'" 1 +ATOM 3 C "C4'" . U A 1 1 ? 11.874 12.580 24.909 1.00 11.63 ? 1 U A "C4'" 1 +ATOM 4 O "O4'" . U A 1 1 ? 11.106 11.411 25.085 1.00 14.38 ? 1 U A "O4'" 1 +ATOM 5 C "C3'" . U A 1 1 ? 12.706 12.330 23.661 1.00 14.98 ? 1 U A "C3'" 1 +ATOM 6 O "O3'" . U A 1 1 ? 14.009 12.924 23.592 1.00 16.97 ? 1 U A "O3'" 1 +ATOM 7 C "C2'" . U A 1 1 ? 12.986 10.836 23.779 1.00 18.69 ? 1 U A "C2'" 1 +ATOM 8 O "O2'" . U A 1 1 ? 14.023 10.733 24.747 1.00 24.74 ? 1 U A "O2'" 1 +ATOM 9 C "C1'" . U A 1 1 ? 11.717 10.300 24.398 1.00 12.90 ? 1 U A "C1'" 1 +ATOM 10 N N1 . U A 1 1 ? 10.615 9.894 23.499 1.00 15.37 ? 1 U A N1 1 +ATOM 11 C C2 . U A 1 1 ? 10.595 8.570 23.101 1.00 10.02 ? 1 U A C2 1 +ATOM 12 O O2 . U A 1 1 ? 11.550 7.834 23.347 1.00 13.22 ? 1 U A O2 1 +ATOM 13 N N3 . U A 1 1 ? 9.503 8.159 22.394 1.00 7.95 ? 1 U A N3 1 +ATOM 14 C C4 . U A 1 1 ? 8.446 8.971 22.114 1.00 9.90 ? 1 U A C4 1 +ATOM 15 O O4 . U A 1 1 ? 7.487 8.480 21.456 1.00 11.99 ? 1 U A O4 1 +ATOM 16 C C5 . U A 1 1 ? 8.490 10.323 22.566 1.00 7.92 ? 1 U A C5 1 +ATOM 17 C C6 . U A 1 1 ? 9.568 10.729 23.254 1.00 11.79 ? 1 U A C6 1 +ATOM 18 P P . U A 1 2 ? 14.592 13.271 22.144 1.00 26.17 ? 2 U A P 1 +ATOM 19 O OP1 . U A 1 2 ? 15.701 14.244 22.384 1.00 27.75 ? 2 U A OP1 1 +ATOM 20 O OP2 . U A 1 2 ? 13.504 13.847 21.279 1.00 19.00 ? 2 U A OP2 1 +ATOM 21 O "O5'" . U A 1 2 ? 15.015 11.875 21.540 1.00 20.86 ? 2 U A "O5'" 1 +ATOM 22 C "C5'" . U A 1 2 ? 16.141 11.095 22.001 1.00 12.81 ? 2 U A "C5'" 1 +ATOM 23 C "C4'" . U A 1 2 ? 16.172 9.894 21.078 1.00 7.93 ? 2 U A "C4'" 1 +ATOM 24 O "O4'" . U A 1 2 ? 15.043 9.087 21.324 1.00 8.29 ? 2 U A "O4'" 1 +ATOM 25 C "C3'" . U A 1 2 ? 16.093 10.153 19.590 1.00 8.79 ? 2 U A "C3'" 1 +ATOM 26 O "O3'" . U A 1 2 ? 17.328 10.483 18.956 1.00 11.62 ? 2 U A "O3'" 1 +ATOM 27 C "C2'" . U A 1 2 ? 15.622 8.802 19.069 1.00 8.21 ? 2 U A "C2'" 1 +ATOM 28 O "O2'" . U A 1 2 ? 16.779 7.985 19.222 1.00 17.98 ? 2 U A "O2'" 1 +ATOM 29 C "C1'" . U A 1 2 ? 14.643 8.373 20.135 1.00 5.41 ? 2 U A "C1'" 1 +ATOM 30 N N1 . U A 1 2 ? 13.245 8.739 19.840 1.00 4.77 ? 2 U A N1 1 +ATOM 31 C C2 . U A 1 2 ? 12.467 7.700 19.359 1.00 3.38 ? 2 U A C2 1 +ATOM 32 O O2 . U A 1 2 ? 12.921 6.584 19.128 1.00 3.49 ? 2 U A O2 1 +ATOM 33 N N3 . U A 1 2 ? 11.157 8.003 19.158 1.00 3.13 ? 2 U A N3 1 +ATOM 34 C C4 . U A 1 2 ? 10.622 9.234 19.369 1.00 6.12 ? 2 U A C4 1 +ATOM 35 O O4 . U A 1 2 ? 9.387 9.288 19.114 1.00 4.25 ? 2 U A O4 1 +ATOM 36 C C5 . U A 1 2 ? 11.447 10.287 19.855 1.00 4.68 ? 2 U A C5 1 +ATOM 37 C C6 . U A 1 2 ? 12.730 9.975 20.091 1.00 5.55 ? 2 U A C6 1 +ATOM 38 P P . A A 1 3 ? 17.215 10.889 17.385 1.00 8.91 ? 3 A A P 1 +ATOM 39 O OP1 . A A 1 3 ? 18.566 11.434 17.179 1.00 12.74 ? 3 A A OP1 1 +ATOM 40 O OP2 . A A 1 3 ? 16.158 11.947 17.621 1.00 10.83 ? 3 A A OP2 1 +ATOM 41 O "O5'" . A A 1 3 ? 16.728 9.587 16.643 1.00 4.43 ? 3 A A "O5'" 1 +ATOM 42 C "C5'" . A A 1 3 ? 17.707 8.534 16.457 1.00 9.32 ? 3 A A "C5'" 1 +ATOM 43 C "C4'" . A A 1 3 ? 17.007 7.499 15.612 1.00 12.75 ? 3 A A "C4'" 1 +ATOM 44 O "O4'" . A A 1 3 ? 15.844 7.071 16.280 1.00 8.90 ? 3 A A "O4'" 1 +ATOM 45 C "C3'" . A A 1 3 ? 16.516 7.981 14.257 1.00 14.41 ? 3 A A "C3'" 1 +ATOM 46 O "O3'" . A A 1 3 ? 17.505 8.141 13.235 1.00 12.93 ? 3 A A "O3'" 1 +ATOM 47 C "C2'" . A A 1 3 ? 15.455 6.928 13.957 1.00 11.47 ? 3 A A "C2'" 1 +ATOM 48 O "O2'" . A A 1 3 ? 16.097 5.706 13.638 1.00 25.34 ? 3 A A "O2'" 1 +ATOM 49 C "C1'" . A A 1 3 ? 14.834 6.692 15.317 1.00 6.20 ? 3 A A "C1'" 1 +ATOM 50 N N9 . A A 1 3 ? 13.613 7.499 15.489 1.00 2.10 ? 3 A A N9 1 +ATOM 51 C C8 . A A 1 3 ? 13.559 8.703 16.147 1.00 2.00 ? 3 A A C8 1 +ATOM 52 N N7 . A A 1 3 ? 12.351 9.203 16.206 1.00 3.84 ? 3 A A N7 1 +ATOM 53 C C5 . A A 1 3 ? 11.560 8.266 15.548 1.00 2.00 ? 3 A A C5 1 +ATOM 54 C C6 . A A 1 3 ? 10.168 8.222 15.312 1.00 2.28 ? 3 A A C6 1 +ATOM 55 N N6 . A A 1 3 ? 9.288 9.136 15.705 1.00 2.34 ? 3 A A N6 1 +ATOM 56 N N1 . A A 1 3 ? 9.735 7.129 14.610 1.00 2.00 ? 3 A A N1 1 +ATOM 57 C C2 . A A 1 3 ? 10.581 6.129 14.237 1.00 4.00 ? 3 A A C2 1 +ATOM 58 N N3 . A A 1 3 ? 11.891 6.107 14.468 1.00 6.23 ? 3 A A N3 1 +ATOM 59 C C4 . A A 1 3 ? 12.324 7.205 15.116 1.00 2.00 ? 3 A A C4 1 +ATOM 60 P P . U A 1 4 ? 17.202 9.038 11.914 1.00 2.00 ? 4 U A P 1 +ATOM 61 O OP1 . U A 1 4 ? 18.604 8.980 11.305 1.00 9.22 ? 4 U A OP1 1 +ATOM 62 O OP2 . U A 1 4 ? 16.816 10.363 12.209 1.00 5.12 ? 4 U A OP2 1 +ATOM 63 O "O5'" . U A 1 4 ? 16.165 8.266 11.143 1.00 10.36 ? 4 U A "O5'" 1 +ATOM 64 C "C5'" . U A 1 4 ? 16.172 6.919 10.618 1.00 10.19 ? 4 U A "C5'" 1 +ATOM 65 C "C4'" . U A 1 4 ? 14.790 6.558 10.131 1.00 9.61 ? 4 U A "C4'" 1 +ATOM 66 O "O4'" . U A 1 4 ? 13.903 6.602 11.227 1.00 6.89 ? 4 U A "O4'" 1 +ATOM 67 C "C3'" . U A 1 4 ? 14.091 7.423 9.095 1.00 8.26 ? 4 U A "C3'" 1 +ATOM 68 O "O3'" . U A 1 4 ? 14.381 7.231 7.710 1.00 11.09 ? 4 U A "O3'" 1 +ATOM 69 C "C2'" . U A 1 4 ? 12.658 6.955 9.282 1.00 9.03 ? 4 U A "C2'" 1 +ATOM 70 O "O2'" . U A 1 4 ? 12.713 5.572 8.933 1.00 15.88 ? 4 U A "O2'" 1 +ATOM 71 C "C1'" . U A 1 4 ? 12.552 6.852 10.780 1.00 5.76 ? 4 U A "C1'" 1 +ATOM 72 N N1 . U A 1 4 ? 12.014 8.083 11.394 1.00 2.00 ? 4 U A N1 1 +ATOM 73 C C2 . U A 1 4 ? 10.649 8.065 11.619 1.00 4.92 ? 4 U A C2 1 +ATOM 74 O O2 . U A 1 4 ? 9.946 7.142 11.212 1.00 9.92 ? 4 U A O2 1 +ATOM 75 N N3 . U A 1 4 ? 10.124 9.136 12.282 1.00 6.09 ? 4 U A N3 1 +ATOM 76 C C4 . U A 1 4 ? 10.878 10.180 12.729 1.00 2.92 ? 4 U A C4 1 +ATOM 77 O O4 . U A 1 4 ? 10.257 11.099 13.328 1.00 2.00 ? 4 U A O4 1 +ATOM 78 C C5 . U A 1 4 ? 12.276 10.162 12.479 1.00 4.04 ? 4 U A C5 1 +ATOM 79 C C6 . U A 1 4 ? 12.791 9.100 11.840 1.00 2.00 ? 4 U A C6 1 +ATOM 80 P P . A A 1 5 ? 14.026 8.320 6.654 1.00 8.18 ? 5 A A P 1 +ATOM 81 O OP1 . A A 1 5 ? 15.025 8.106 5.594 1.00 10.00 ? 5 A A OP1 1 +ATOM 82 O OP2 . A A 1 5 ? 14.275 9.582 7.425 1.00 11.16 ? 5 A A OP2 1 +ATOM 83 O "O5'" . A A 1 5 ? 12.590 8.146 6.178 1.00 13.16 ? 5 A A "O5'" 1 +ATOM 84 C "C5'" . A A 1 5 ? 11.973 7.124 5.343 1.00 14.44 ? 5 A A "C5'" 1 +ATOM 85 C "C4'" . A A 1 5 ? 10.472 7.271 5.432 1.00 12.02 ? 5 A A "C4'" 1 +ATOM 86 O "O4'" . A A 1 5 ? 10.086 7.410 6.777 1.00 13.65 ? 5 A A "O4'" 1 +ATOM 87 C "C3'" . A A 1 5 ? 9.878 8.498 4.769 1.00 13.59 ? 5 A A "C3'" 1 +ATOM 88 O "O3'" . A A 1 5 ? 9.817 8.405 3.339 1.00 18.15 ? 5 A A "O3'" 1 +ATOM 89 C "C2'" . A A 1 5 ? 8.531 8.641 5.466 1.00 11.90 ? 5 A A "C2'" 1 +ATOM 90 O "O2'" . A A 1 5 ? 7.661 7.651 4.945 1.00 15.10 ? 5 A A "O2'" 1 +ATOM 91 C "C1'" . A A 1 5 ? 8.910 8.235 6.875 1.00 8.89 ? 5 A A "C1'" 1 +ATOM 92 N N9 . A A 1 5 ? 9.165 9.373 7.784 1.00 3.67 ? 5 A A N9 1 +ATOM 93 C C8 . A A 1 5 ? 10.329 9.872 8.309 1.00 2.00 ? 5 A A C8 1 +ATOM 94 N N7 . A A 1 5 ? 10.151 10.871 9.134 1.00 2.58 ? 5 A A N7 1 +ATOM 95 C C5 . A A 1 5 ? 8.766 11.032 9.159 1.00 2.00 ? 5 A A C5 1 +ATOM 96 C C6 . A A 1 5 ? 7.934 11.960 9.832 1.00 4.93 ? 5 A A C6 1 +ATOM 97 N N6 . A A 1 5 ? 8.435 12.883 10.647 1.00 5.39 ? 5 A A N6 1 +ATOM 98 N N1 . A A 1 5 ? 6.593 11.822 9.562 1.00 6.86 ? 5 A A N1 1 +ATOM 99 C C2 . A A 1 5 ? 6.119 10.876 8.702 1.00 7.98 ? 5 A A C2 1 +ATOM 100 N N3 . A A 1 5 ? 6.842 9.984 8.034 1.00 2.26 ? 5 A A N3 1 +ATOM 101 C C4 . A A 1 5 ? 8.149 10.126 8.324 1.00 2.00 ? 5 A A C4 1 +ATOM 102 P P . U A 1 6 ? 10.158 9.828 2.573 1.00 14.24 ? 6 U A P 1 +ATOM 103 O OP1 . U A 1 6 ? 10.247 9.252 1.193 1.00 20.60 ? 6 U A OP1 1 +ATOM 104 O OP2 . U A 1 6 ? 11.447 10.381 3.163 1.00 7.32 ? 6 U A OP2 1 +ATOM 105 O "O5'" . U A 1 6 ? 8.814 10.590 2.912 1.00 10.58 ? 6 U A "O5'" 1 +ATOM 106 C "C5'" . U A 1 6 ? 7.647 9.948 2.338 1.00 6.13 ? 6 U A "C5'" 1 +ATOM 107 C "C4'" . U A 1 6 ? 6.433 10.764 2.711 1.00 6.66 ? 6 U A "C4'" 1 +ATOM 108 O "O4'" . U A 1 6 ? 6.314 10.720 4.111 1.00 9.50 ? 6 U A "O4'" 1 +ATOM 109 C "C3'" . U A 1 6 ? 6.477 12.250 2.397 1.00 11.43 ? 6 U A "C3'" 1 +ATOM 110 O "O3'" . U A 1 6 ? 6.194 12.634 1.051 1.00 17.03 ? 6 U A "O3'" 1 +ATOM 111 C "C2'" . U A 1 6 ? 5.461 12.799 3.394 1.00 10.37 ? 6 U A "C2'" 1 +ATOM 112 O "O2'" . U A 1 6 ? 4.178 12.455 2.883 1.00 12.27 ? 6 U A "O2'" 1 +ATOM 113 C "C1'" . U A 1 6 ? 5.730 11.942 4.611 1.00 5.76 ? 6 U A "C1'" 1 +ATOM 114 N N1 . U A 1 6 ? 6.696 12.607 5.505 1.00 3.44 ? 6 U A N1 1 +ATOM 115 C C2 . U A 1 6 ? 6.239 13.495 6.458 1.00 4.19 ? 6 U A C2 1 +ATOM 116 O O2 . U A 1 6 ? 5.065 13.793 6.625 1.00 11.90 ? 6 U A O2 1 +ATOM 117 N N3 . U A 1 6 ? 7.170 14.061 7.278 1.00 6.64 ? 6 U A N3 1 +ATOM 118 C C4 . U A 1 6 ? 8.507 13.820 7.150 1.00 11.12 ? 6 U A C4 1 +ATOM 119 O O4 . U A 1 6 ? 9.230 14.440 7.985 1.00 9.54 ? 6 U A O4 1 +ATOM 120 C C5 . U A 1 6 ? 8.964 12.919 6.149 1.00 3.72 ? 6 U A C5 1 +ATOM 121 C C6 . U A 1 6 ? 8.026 12.344 5.382 1.00 6.86 ? 6 U A C6 1 +ATOM 122 P P . A A 1 7 ? 6.866 14.003 0.471 1.00 20.60 ? 7 A A P 1 +ATOM 123 O OP1 . A A 1 7 ? 6.379 14.378 -0.899 1.00 22.46 ? 7 A A OP1 1 +ATOM 124 O OP2 . A A 1 7 ? 8.302 13.767 0.643 1.00 21.33 ? 7 A A OP2 1 +ATOM 125 O "O5'" . A A 1 7 ? 6.024 14.962 1.478 1.00 23.19 ? 7 A A "O5'" 1 +ATOM 126 C "C5'" . A A 1 7 ? 4.687 15.047 0.909 1.00 18.73 ? 7 A A "C5'" 1 +ATOM 127 C "C4'" . A A 1 7 ? 4.032 16.158 1.699 1.00 21.65 ? 7 A A "C4'" 1 +ATOM 128 O "O4'" . A A 1 7 ? 4.059 15.854 3.074 1.00 20.61 ? 7 A A "O4'" 1 +ATOM 129 C "C3'" . A A 1 7 ? 4.728 17.505 1.576 1.00 20.09 ? 7 A A "C3'" 1 +ATOM 130 O "O3'" . A A 1 7 ? 4.472 18.210 0.359 1.00 21.43 ? 7 A A "O3'" 1 +ATOM 131 C "C2'" . A A 1 7 ? 4.206 18.219 2.819 1.00 18.59 ? 7 A A "C2'" 1 +ATOM 132 O "O2'" . A A 1 7 ? 2.903 18.634 2.426 1.00 10.44 ? 7 A A "O2'" 1 +ATOM 133 C "C1'" . A A 1 7 ? 4.196 17.077 3.821 1.00 14.22 ? 7 A A "C1'" 1 +ATOM 134 N N9 . A A 1 7 ? 5.516 17.059 4.494 1.00 9.74 ? 7 A A N9 1 +ATOM 135 C C8 . A A 1 7 ? 6.655 16.394 4.115 1.00 6.03 ? 7 A A C8 1 +ATOM 136 N N7 . A A 1 7 ? 7.685 16.604 4.896 1.00 4.54 ? 7 A A N7 1 +ATOM 137 C C5 . A A 1 7 ? 7.180 17.447 5.878 1.00 12.99 ? 7 A A C5 1 +ATOM 138 C C6 . A A 1 7 ? 7.777 18.072 6.998 1.00 11.92 ? 7 A A C6 1 +ATOM 139 N N6 . A A 1 7 ? 9.032 17.924 7.416 1.00 13.19 ? 7 A A N6 1 +ATOM 140 N N1 . A A 1 7 ? 6.955 18.897 7.720 1.00 8.63 ? 7 A A N1 1 +ATOM 141 C C2 . A A 1 7 ? 5.655 19.089 7.381 1.00 12.17 ? 7 A A C2 1 +ATOM 142 N N3 . A A 1 7 ? 5.028 18.527 6.355 1.00 13.89 ? 7 A A N3 1 +ATOM 143 C C4 . A A 1 7 ? 5.857 17.737 5.638 1.00 10.72 ? 7 A A C4 1 +ATOM 144 P P . U A 1 8 ? 5.369 19.312 -0.216 1.00 22.44 ? 8 U A P 1 +ATOM 145 O OP1 . U A 1 8 ? 4.956 19.860 -1.503 1.00 27.17 ? 8 U A OP1 1 +ATOM 146 O OP2 . U A 1 8 ? 6.842 19.048 -0.113 1.00 26.01 ? 8 U A OP2 1 +ATOM 147 O "O5'" . U A 1 8 ? 4.932 20.382 0.948 1.00 23.45 ? 8 U A "O5'" 1 +ATOM 148 C "C5'" . U A 1 8 ? 3.721 21.145 0.712 1.00 15.82 ? 8 U A "C5'" 1 +ATOM 149 C "C4'" . U A 1 8 ? 3.858 22.247 1.743 1.00 17.65 ? 8 U A "C4'" 1 +ATOM 150 O "O4'" . U A 1 8 ? 4.138 21.636 2.981 1.00 15.70 ? 8 U A "O4'" 1 +ATOM 151 C "C3'" . U A 1 8 ? 4.997 23.228 1.552 1.00 13.92 ? 8 U A "C3'" 1 +ATOM 152 O "O3'" . U A 1 8 ? 4.758 24.339 0.688 1.00 16.39 ? 8 U A "O3'" 1 +ATOM 153 C "C2'" . U A 1 8 ? 5.209 23.737 2.976 1.00 14.81 ? 8 U A "C2'" 1 +ATOM 154 O "O2'" . U A 1 8 ? 4.138 24.647 3.163 1.00 20.27 ? 8 U A "O2'" 1 +ATOM 155 C "C1'" . U A 1 8 ? 4.960 22.492 3.801 1.00 13.16 ? 8 U A "C1'" 1 +ATOM 156 N N1 . U A 1 8 ? 6.222 21.814 4.165 1.00 10.07 ? 8 U A N1 1 +ATOM 157 C C2 . U A 1 8 ? 6.839 22.122 5.368 1.00 10.29 ? 8 U A C2 1 +ATOM 158 O O2 . U A 1 8 ? 6.396 22.974 6.134 1.00 11.85 ? 8 U A O2 1 +ATOM 159 N N3 . U A 1 8 ? 8.002 21.457 5.648 1.00 12.02 ? 8 U A N3 1 +ATOM 160 C C4 . U A 1 8 ? 8.534 20.507 4.832 1.00 7.21 ? 8 U A C4 1 +ATOM 161 O O4 . U A 1 8 ? 9.622 19.950 5.147 1.00 6.30 ? 8 U A O4 1 +ATOM 162 C C5 . U A 1 8 ? 7.838 20.182 3.634 1.00 7.76 ? 8 U A C5 1 +ATOM 163 C C6 . U A 1 8 ? 6.703 20.837 3.349 1.00 10.29 ? 8 U A C6 1 +ATOM 164 P P . A A 1 9 ? 6.205 24.843 0.103 1.00 16.80 ? 9 A A P 1 +ATOM 165 O OP1 . A A 1 9 ? 5.979 25.602 -1.149 1.00 22.48 ? 9 A A OP1 1 +ATOM 166 O OP2 . A A 1 9 ? 6.914 23.594 -0.138 1.00 24.77 ? 9 A A OP2 1 +ATOM 167 O "O5'" . A A 1 9 ? 6.784 25.709 1.238 1.00 19.82 ? 9 A A "O5'" 1 +ATOM 168 C "C5'" . A A 1 9 ? 5.983 26.730 1.886 1.00 14.47 ? 9 A A "C5'" 1 +ATOM 169 C "C4'" . A A 1 9 ? 6.996 27.359 2.819 1.00 16.27 ? 9 A A "C4'" 1 +ATOM 170 O "O4'" . A A 1 9 ? 7.207 26.467 3.894 1.00 18.90 ? 9 A A "O4'" 1 +ATOM 171 C "C3'" . A A 1 9 ? 8.377 27.605 2.225 1.00 16.08 ? 9 A A "C3'" 1 +ATOM 172 O "O3'" . A A 1 9 ? 8.473 28.769 1.400 1.00 11.57 ? 9 A A "O3'" 1 +ATOM 173 C "C2'" . A A 1 9 ? 9.254 27.631 3.472 1.00 15.91 ? 9 A A "C2'" 1 +ATOM 174 O "O2'" . A A 1 9 ? 9.193 28.894 4.125 1.00 12.64 ? 9 A A "O2'" 1 +ATOM 175 C "C1'" . A A 1 9 ? 8.575 26.579 4.341 1.00 13.28 ? 9 A A "C1'" 1 +ATOM 176 N N9 . A A 1 9 ? 9.350 25.321 4.204 1.00 6.23 ? 9 A A N9 1 +ATOM 177 C C8 . A A 1 9 ? 9.210 24.353 3.246 1.00 5.10 ? 9 A A C8 1 +ATOM 178 N N7 . A A 1 9 ? 10.066 23.376 3.379 1.00 7.76 ? 9 A A N7 1 +ATOM 179 C C5 . A A 1 9 ? 10.844 23.724 4.479 1.00 4.57 ? 9 A A C5 1 +ATOM 180 C C6 . A A 1 9 ? 11.939 23.090 5.112 1.00 6.81 ? 9 A A C6 1 +ATOM 181 N N6 . A A 1 9 ? 12.450 21.912 4.759 1.00 6.76 ? 9 A A N6 1 +ATOM 182 N N1 . A A 1 9 ? 12.443 23.773 6.188 1.00 2.72 ? 9 A A N1 1 +ATOM 183 C C2 . A A 1 9 ? 11.915 24.950 6.615 1.00 5.94 ? 9 A A C2 1 +ATOM 184 N N3 . A A 1 9 ? 10.895 25.588 6.050 1.00 4.94 ? 9 A A N3 1 +ATOM 185 C C4 . A A 1 9 ? 10.400 24.919 4.994 1.00 2.57 ? 9 A A C4 1 +ATOM 186 P P . U A 1 10 ? 9.592 29.220 0.530 1.00 12.72 ? 10 U A P 1 +ATOM 187 O OP1 . U A 1 10 ? 9.462 30.446 -0.339 1.00 17.21 ? 10 U A OP1 1 +ATOM 188 O OP2 . U A 1 10 ? 9.899 28.082 -0.383 1.00 14.19 ? 10 U A OP2 1 +ATOM 189 O "O5'" . U A 1 10 ? 10.956 29.496 1.346 1.00 12.40 ? 10 U A "O5'" 1 +ATOM 190 C "C5'" . U A 1 10 ? 11.198 30.571 2.284 1.00 7.71 ? 10 U A "C5'" 1 +ATOM 191 C "C4'" . U A 1 10 ? 12.440 30.317 3.109 1.00 6.39 ? 10 U A "C4'" 1 +ATOM 192 O "O4'" . U A 1 10 ? 12.331 29.144 3.885 1.00 6.98 ? 10 U A "O4'" 1 +ATOM 193 C "C3'" . U A 1 10 ? 13.743 30.161 2.338 1.00 5.17 ? 10 U A "C3'" 1 +ATOM 194 O "O3'" . U A 1 10 ? 14.299 31.419 1.940 1.00 10.03 ? 10 U A "O3'" 1 +ATOM 195 C "C2'" . U A 1 10 ? 14.647 29.452 3.330 1.00 5.06 ? 10 U A "C2'" 1 +ATOM 196 O "O2'" . U A 1 10 ? 15.203 30.500 4.111 1.00 5.32 ? 10 U A "O2'" 1 +ATOM 197 C "C1'" . U A 1 10 ? 13.647 28.582 4.076 1.00 7.34 ? 10 U A "C1'" 1 +ATOM 198 N N1 . U A 1 10 ? 13.627 27.199 3.556 1.00 7.85 ? 10 U A N1 1 +ATOM 199 C C2 . U A 1 10 ? 14.514 26.280 4.091 1.00 6.20 ? 10 U A C2 1 +ATOM 200 O O2 . U A 1 10 ? 15.322 26.601 4.960 1.00 7.64 ? 10 U A O2 1 +ATOM 201 N N3 . U A 1 10 ? 14.418 25.031 3.551 1.00 5.95 ? 10 U A N3 1 +ATOM 202 C C4 . U A 1 10 ? 13.542 24.678 2.573 1.00 2.00 ? 10 U A C4 1 +ATOM 203 O O4 . U A 1 10 ? 13.552 23.501 2.141 1.00 2.00 ? 10 U A O4 1 +ATOM 204 C C5 . U A 1 10 ? 12.614 25.637 2.077 1.00 3.51 ? 10 U A C5 1 +ATOM 205 C C6 . U A 1 10 ? 12.706 26.864 2.613 1.00 6.67 ? 10 U A C6 1 +ATOM 206 P P . A A 1 11 ? 14.879 31.642 0.437 1.00 20.17 ? 11 A A P 1 +ATOM 207 O OP1 . A A 1 11 ? 15.087 33.105 0.413 1.00 19.84 ? 11 A A OP1 1 +ATOM 208 O OP2 . A A 1 11 ? 13.975 31.165 -0.604 1.00 11.94 ? 11 A A OP2 1 +ATOM 209 O "O5'" . A A 1 11 ? 16.131 30.736 0.579 1.00 14.92 ? 11 A A "O5'" 1 +ATOM 210 C "C5'" . A A 1 11 ? 16.915 30.027 -0.422 1.00 12.49 ? 11 A A "C5'" 1 +ATOM 211 C "C4'" . A A 1 11 ? 17.949 29.456 0.525 1.00 5.50 ? 11 A A "C4'" 1 +ATOM 212 O "O4'" . A A 1 11 ? 17.133 28.657 1.355 1.00 10.23 ? 11 A A "O4'" 1 +ATOM 213 C "C3'" . A A 1 11 ? 19.061 28.550 0.039 1.00 10.89 ? 11 A A "C3'" 1 +ATOM 214 O "O3'" . A A 1 11 ? 20.241 29.246 -0.373 1.00 9.86 ? 11 A A "O3'" 1 +ATOM 215 C "C2'" . A A 1 11 ? 19.357 27.685 1.262 1.00 3.49 ? 11 A A "C2'" 1 +ATOM 216 O "O2'" . A A 1 11 ? 20.173 28.515 2.072 1.00 9.82 ? 11 A A "O2'" 1 +ATOM 217 C "C1'" . A A 1 11 ? 17.952 27.565 1.822 1.00 9.43 ? 11 A A "C1'" 1 +ATOM 218 N N9 . A A 1 11 ? 17.304 26.351 1.287 1.00 7.58 ? 11 A A N9 1 +ATOM 219 C C8 . A A 1 11 ? 16.144 26.333 0.555 1.00 6.75 ? 11 A A C8 1 +ATOM 220 N N7 . A A 1 11 ? 15.803 25.111 0.241 1.00 6.84 ? 11 A A N7 1 +ATOM 221 C C5 . A A 1 11 ? 16.796 24.299 0.791 1.00 8.52 ? 11 A A C5 1 +ATOM 222 C C6 . A A 1 11 ? 16.987 22.889 0.786 1.00 7.16 ? 11 A A C6 1 +ATOM 223 N N6 . A A 1 11 ? 16.151 22.055 0.177 1.00 10.40 ? 11 A A N6 1 +ATOM 224 N N1 . A A 1 11 ? 18.116 22.470 1.429 1.00 6.14 ? 11 A A N1 1 +ATOM 225 C C2 . A A 1 11 ? 18.938 23.349 2.063 1.00 10.66 ? 11 A A C2 1 +ATOM 226 N N3 . A A 1 11 ? 18.839 24.674 2.112 1.00 8.83 ? 11 A A N3 1 +ATOM 227 C C4 . A A 1 11 ? 17.741 25.062 1.434 1.00 6.83 ? 11 A A C4 1 +ATOM 228 P P . U A 1 12 ? 20.701 29.211 -1.910 1.00 10.35 ? 12 U A P 1 +ATOM 229 O OP1 . U A 1 12 ? 21.247 30.647 -2.156 1.00 13.15 ? 12 U A OP1 1 +ATOM 230 O OP2 . U A 1 12 ? 19.613 28.765 -2.814 1.00 8.99 ? 12 U A OP2 1 +ATOM 231 O "O5'" . U A 1 12 ? 21.905 28.158 -1.910 1.00 11.58 ? 12 U A "O5'" 1 +ATOM 232 C "C5'" . U A 1 12 ? 23.062 28.399 -1.071 1.00 11.63 ? 12 U A "C5'" 1 +ATOM 233 C "C4'" . U A 1 12 ? 23.403 27.034 -0.521 1.00 13.09 ? 12 U A "C4'" 1 +ATOM 234 O "O4'" . U A 1 12 ? 22.253 26.476 0.069 1.00 12.73 ? 12 U A "O4'" 1 +ATOM 235 C "C3'" . U A 1 12 ? 23.839 25.999 -1.537 1.00 13.56 ? 12 U A "C3'" 1 +ATOM 236 O "O3'" . U A 1 12 ? 25.183 26.124 -2.004 1.00 12.28 ? 12 U A "O3'" 1 +ATOM 237 C "C2'" . U A 1 12 ? 23.577 24.714 -0.776 1.00 12.13 ? 12 U A "C2'" 1 +ATOM 238 O "O2'" . U A 1 12 ? 24.569 24.647 0.236 1.00 14.53 ? 12 U A "O2'" 1 +ATOM 239 C "C1'" . U A 1 12 ? 22.284 25.040 -0.059 1.00 9.61 ? 12 U A "C1'" 1 +ATOM 240 N N1 . U A 1 12 ? 21.131 24.509 -0.820 1.00 9.82 ? 12 U A N1 1 +ATOM 241 C C2 . U A 1 12 ? 20.967 23.135 -0.796 1.00 5.32 ? 12 U A C2 1 +ATOM 242 O O2 . U A 1 12 ? 21.827 22.475 -0.206 1.00 8.34 ? 12 U A O2 1 +ATOM 243 N N3 . U A 1 12 ? 19.869 22.635 -1.434 1.00 3.38 ? 12 U A N3 1 +ATOM 244 C C4 . U A 1 12 ? 18.948 23.411 -2.068 1.00 2.46 ? 12 U A C4 1 +ATOM 245 O O4 . U A 1 12 ? 17.959 22.872 -2.627 1.00 2.31 ? 12 U A O4 1 +ATOM 246 C C5 . U A 1 12 ? 19.119 24.825 -2.053 1.00 5.84 ? 12 U A C5 1 +ATOM 247 C C6 . U A 1 12 ? 20.207 25.303 -1.429 1.00 6.82 ? 12 U A C6 1 +ATOM 248 P P . A A 1 13 ? 25.415 25.959 -3.590 1.00 14.08 ? 13 A A P 1 +ATOM 249 O OP1 . A A 1 13 ? 26.701 26.641 -4.076 1.00 15.23 ? 13 A A OP1 1 +ATOM 250 O OP2 . A A 1 13 ? 24.215 26.423 -4.273 1.00 9.92 ? 13 A A OP2 1 +ATOM 251 O "O5'" . A A 1 13 ? 25.675 24.344 -3.541 1.00 13.46 ? 13 A A "O5'" 1 +ATOM 252 C "C5'" . A A 1 13 ? 26.463 23.599 -2.578 1.00 2.00 ? 13 A A "C5'" 1 +ATOM 253 C "C4'" . A A 1 13 ? 26.381 22.113 -2.873 1.00 8.41 ? 13 A A "C4'" 1 +ATOM 254 O "O4'" . A A 1 13 ? 25.129 21.712 -2.372 1.00 12.28 ? 13 A A "O4'" 1 +ATOM 255 C "C3'" . A A 1 13 ? 26.347 21.614 -4.307 1.00 5.18 ? 13 A A "C3'" 1 +ATOM 256 O "O3'" . A A 1 13 ? 27.605 21.270 -4.896 1.00 8.02 ? 13 A A "O3'" 1 +ATOM 257 C "C2'" . A A 1 13 ? 25.583 20.293 -4.209 1.00 13.26 ? 13 A A "C2'" 1 +ATOM 258 O "O2'" . A A 1 13 ? 26.476 19.294 -3.767 1.00 17.22 ? 13 A A "O2'" 1 +ATOM 259 C "C1'" . A A 1 13 ? 24.580 20.614 -3.133 1.00 9.87 ? 13 A A "C1'" 1 +ATOM 260 N N9 . A A 1 13 ? 23.263 21.038 -3.649 1.00 8.62 ? 13 A A N9 1 +ATOM 261 C C8 . A A 1 13 ? 22.789 22.323 -3.747 1.00 5.17 ? 13 A A C8 1 +ATOM 262 N N7 . A A 1 13 ? 21.564 22.376 -4.199 1.00 10.43 ? 13 A A N7 1 +ATOM 263 C C5 . A A 1 13 ? 21.196 21.047 -4.376 1.00 4.34 ? 13 A A C5 1 +ATOM 264 C C6 . A A 1 13 ? 19.999 20.458 -4.837 1.00 2.33 ? 13 A A C6 1 +ATOM 265 N N6 . A A 1 13 ? 18.904 21.127 -5.196 1.00 11.60 ? 13 A A N6 1 +ATOM 266 N N1 . A A 1 13 ? 20.036 19.093 -4.901 1.00 10.52 ? 13 A A N1 1 +ATOM 267 C C2 . A A 1 13 ? 21.131 18.361 -4.557 1.00 8.47 ? 13 A A C2 1 +ATOM 268 N N3 . A A 1 13 ? 22.287 18.866 -4.130 1.00 11.79 ? 13 A A N3 1 +ATOM 269 C C4 . A A 1 13 ? 22.240 20.213 -4.047 1.00 6.77 ? 13 A A C4 1 +ATOM 270 P P . A A 1 14 ? 27.769 21.738 -6.433 1.00 9.14 ? 14 A A P 1 +ATOM 271 O OP1 . A A 1 14 ? 29.225 21.667 -6.645 1.00 17.21 ? 14 A A OP1 1 +ATOM 272 O OP2 . A A 1 14 ? 27.032 22.992 -6.404 1.00 11.64 ? 14 A A OP2 1 +ATOM 273 O "O5'" . A A 1 14 ? 27.141 20.534 -7.258 1.00 14.31 ? 14 A A "O5'" 1 +ATOM 274 C "C5'" . A A 1 14 ? 27.656 19.196 -7.062 1.00 8.19 ? 14 A A "C5'" 1 +ATOM 275 C "C4'" . A A 1 14 ? 26.643 18.272 -7.696 1.00 9.84 ? 14 A A "C4'" 1 +ATOM 276 O "O4'" . A A 1 14 ? 25.405 18.344 -7.028 1.00 7.88 ? 14 A A "O4'" 1 +ATOM 277 C "C3'" . A A 1 14 ? 26.292 18.522 -9.154 1.00 3.98 ? 14 A A "C3'" 1 +ATOM 278 O "O3'" . A A 1 14 ? 27.319 18.089 -10.043 1.00 12.62 ? 14 A A "O3'" 1 +ATOM 279 C "C2'" . A A 1 14 ? 24.979 17.755 -9.238 1.00 4.86 ? 14 A A "C2'" 1 +ATOM 280 O "O2'" . A A 1 14 ? 25.385 16.394 -9.326 1.00 2.00 ? 14 A A "O2'" 1 +ATOM 281 C "C1'" . A A 1 14 ? 24.307 18.022 -7.907 1.00 2.14 ? 14 A A "C1'" 1 +ATOM 282 N N9 . A A 1 14 ? 23.311 19.111 -7.921 1.00 3.95 ? 14 A A N9 1 +ATOM 283 C C8 . A A 1 14 ? 23.481 20.454 -7.720 1.00 2.22 ? 14 A A C8 1 +ATOM 284 N N7 . A A 1 14 ? 22.383 21.159 -7.843 1.00 6.16 ? 14 A A N7 1 +ATOM 285 C C5 . A A 1 14 ? 21.394 20.208 -8.088 1.00 4.33 ? 14 A A C5 1 +ATOM 286 C C6 . A A 1 14 ? 20.002 20.311 -8.309 1.00 8.14 ? 14 A A C6 1 +ATOM 287 N N6 . A A 1 14 ? 19.272 21.426 -8.309 1.00 16.01 ? 14 A A N6 1 +ATOM 288 N N1 . A A 1 14 ? 19.327 19.142 -8.540 1.00 8.87 ? 14 A A N1 1 +ATOM 289 C C2 . A A 1 14 ? 19.988 17.956 -8.575 1.00 6.82 ? 14 A A C2 1 +ATOM 290 N N3 . A A 1 14 ? 21.298 17.804 -8.403 1.00 4.22 ? 14 A A N3 1 +ATOM 291 C C4 . A A 1 14 ? 21.957 18.950 -8.147 1.00 5.89 ? 14 A A C4 1 +ATOM 292 O "O5'" . U B 1 1 ? 11.239 17.741 -7.971 1.00 28.59 ? 15 U B "O5'" 1 +ATOM 293 C "C5'" . U B 1 1 ? 10.714 16.769 -8.904 1.00 32.81 ? 15 U B "C5'" 1 +ATOM 294 C "C4'" . U B 1 1 ? 11.870 16.211 -9.699 1.00 30.58 ? 15 U B "C4'" 1 +ATOM 295 O "O4'" . U B 1 1 ? 12.498 17.242 -10.426 1.00 33.03 ? 15 U B "O4'" 1 +ATOM 296 C "C3'" . U B 1 1 ? 12.999 15.631 -8.864 1.00 30.76 ? 15 U B "C3'" 1 +ATOM 297 O "O3'" . U B 1 1 ? 12.713 14.275 -8.511 1.00 33.25 ? 15 U B "O3'" 1 +ATOM 298 C "C2'" . U B 1 1 ? 14.234 15.716 -9.758 1.00 29.76 ? 15 U B "C2'" 1 +ATOM 299 O "O2'" . U B 1 1 ? 14.238 14.574 -10.603 1.00 31.01 ? 15 U B "O2'" 1 +ATOM 300 C "C1'" . U B 1 1 ? 13.917 16.996 -10.495 1.00 27.02 ? 15 U B "C1'" 1 +ATOM 301 N N1 . U B 1 1 ? 14.568 18.121 -9.788 1.00 27.20 ? 15 U B N1 1 +ATOM 302 C C2 . U B 1 1 ? 15.885 17.951 -9.400 1.00 26.26 ? 15 U B C2 1 +ATOM 303 O O2 . U B 1 1 ? 16.448 16.894 -9.665 1.00 22.96 ? 15 U B O2 1 +ATOM 304 N N3 . U B 1 1 ? 16.461 19.004 -8.746 1.00 26.41 ? 15 U B N3 1 +ATOM 305 C C4 . U B 1 1 ? 15.800 20.164 -8.476 1.00 25.30 ? 15 U B C4 1 +ATOM 306 O O4 . U B 1 1 ? 16.414 21.096 -7.882 1.00 25.06 ? 15 U B O4 1 +ATOM 307 C C5 . U B 1 1 ? 14.439 20.298 -8.874 1.00 27.70 ? 15 U B C5 1 +ATOM 308 C C6 . U B 1 1 ? 13.873 19.258 -9.508 1.00 27.07 ? 15 U B C6 1 +ATOM 309 P P . U B 1 2 ? 12.020 14.052 -7.052 1.00 40.23 ? 16 U B P 1 +ATOM 310 O OP1 . U B 1 2 ? 10.939 13.017 -7.258 1.00 35.49 ? 16 U B OP1 1 +ATOM 311 O OP2 . U B 1 2 ? 11.434 15.390 -6.733 1.00 40.52 ? 16 U B OP2 1 +ATOM 312 O "O5'" . U B 1 2 ? 13.409 13.704 -6.276 1.00 31.34 ? 16 U B "O5'" 1 +ATOM 313 C "C5'" . U B 1 2 ? 14.118 12.607 -6.900 1.00 29.97 ? 16 U B "C5'" 1 +ATOM 314 C "C4'" . U B 1 2 ? 15.616 12.669 -6.738 1.00 22.88 ? 16 U B "C4'" 1 +ATOM 315 O "O4'" . U B 1 2 ? 16.069 13.793 -7.450 1.00 20.99 ? 16 U B "O4'" 1 +ATOM 316 C "C3'" . U B 1 2 ? 16.172 12.879 -5.338 1.00 24.36 ? 16 U B "C3'" 1 +ATOM 317 O "O3'" . U B 1 2 ? 16.284 11.715 -4.513 1.00 26.03 ? 16 U B "O3'" 1 +ATOM 318 C "C2'" . U B 1 2 ? 17.553 13.486 -5.584 1.00 25.77 ? 16 U B "C2'" 1 +ATOM 319 O "O2'" . U B 1 2 ? 18.488 12.451 -5.844 1.00 31.95 ? 16 U B "O2'" 1 +ATOM 320 C "C1'" . U B 1 2 ? 17.236 14.338 -6.802 1.00 19.70 ? 16 U B "C1'" 1 +ATOM 321 N N1 . U B 1 2 ? 16.908 15.725 -6.424 1.00 13.08 ? 16 U B N1 1 +ATOM 322 C C2 . U B 1 2 ? 17.990 16.568 -6.252 1.00 17.74 ? 16 U B C2 1 +ATOM 323 O O2 . U B 1 2 ? 19.139 16.144 -6.370 1.00 22.86 ? 16 U B O2 1 +ATOM 324 N N3 . U B 1 2 ? 17.717 17.866 -5.928 1.00 15.68 ? 16 U B N3 1 +ATOM 325 C C4 . U B 1 2 ? 16.455 18.353 -5.785 1.00 15.08 ? 16 U B C4 1 +ATOM 326 O O4 . U B 1 2 ? 16.404 19.579 -5.481 1.00 19.22 ? 16 U B O4 1 +ATOM 327 C C5 . U B 1 2 ? 15.350 17.469 -5.962 1.00 16.64 ? 16 U B C5 1 +ATOM 328 C C6 . U B 1 2 ? 15.636 16.193 -6.266 1.00 17.60 ? 16 U B C6 1 +ATOM 329 P P . A B 1 3 ? 15.755 12.103 -3.030 1.00 32.35 ? 17 A B P 1 +ATOM 330 O OP1 . A B 1 3 ? 15.377 10.912 -2.249 1.00 38.14 ? 17 A B OP1 1 +ATOM 331 O OP2 . A B 1 3 ? 14.688 13.129 -3.231 1.00 29.50 ? 17 A B OP2 1 +ATOM 332 O "O5'" . A B 1 3 ? 17.093 12.754 -2.411 1.00 27.03 ? 17 A B "O5'" 1 +ATOM 333 C "C5'" . A B 1 3 ? 18.034 11.773 -1.930 1.00 18.22 ? 17 A B "C5'" 1 +ATOM 334 C "C4'" . A B 1 3 ? 19.279 12.567 -1.621 1.00 10.91 ? 17 A B "C4'" 1 +ATOM 335 O "O4'" . A B 1 3 ? 19.426 13.566 -2.598 1.00 12.55 ? 17 A B "O4'" 1 +ATOM 336 C "C3'" . A B 1 3 ? 19.351 13.338 -0.309 1.00 13.40 ? 17 A B "C3'" 1 +ATOM 337 O "O3'" . A B 1 3 ? 19.576 12.500 0.825 1.00 14.50 ? 17 A B "O3'" 1 +ATOM 338 C "C2'" . A B 1 3 ? 20.483 14.320 -0.589 1.00 11.89 ? 17 A B "C2'" 1 +ATOM 339 O "O2'" . A B 1 3 ? 21.718 13.642 -0.727 1.00 12.48 ? 17 A B "O2'" 1 +ATOM 340 C "C1'" . A B 1 3 ? 20.145 14.668 -2.018 1.00 11.82 ? 17 A B "C1'" 1 +ATOM 341 N N9 . A B 1 3 ? 19.224 15.823 -2.033 1.00 9.30 ? 17 A B N9 1 +ATOM 342 C C8 . A B 1 3 ? 17.887 15.765 -2.328 1.00 4.21 ? 17 A B C8 1 +ATOM 343 N N7 . A B 1 3 ? 17.335 16.952 -2.347 1.00 9.17 ? 17 A B N7 1 +ATOM 344 C C5 . A B 1 3 ? 18.382 17.831 -2.068 1.00 8.36 ? 17 A B C5 1 +ATOM 345 C C6 . A B 1 3 ? 18.416 19.236 -1.905 1.00 6.35 ? 17 A B C6 1 +ATOM 346 N N6 . A B 1 3 ? 17.382 20.066 -2.072 1.00 6.81 ? 17 A B N6 1 +ATOM 347 N N1 . A B 1 3 ? 19.637 19.753 -1.581 1.00 9.04 ? 17 A B N1 1 +ATOM 348 C C2 . A B 1 3 ? 20.729 18.959 -1.434 1.00 6.73 ? 17 A B C2 1 +ATOM 349 N N3 . A B 1 3 ? 20.773 17.634 -1.552 1.00 10.40 ? 17 A B N3 1 +ATOM 350 C C4 . A B 1 3 ? 19.555 17.144 -1.861 1.00 6.80 ? 17 A B C4 1 +ATOM 351 P P . U B 1 4 ? 18.808 12.718 2.176 1.00 16.58 ? 18 U B P 1 +ATOM 352 O OP1 . U B 1 4 ? 19.132 11.608 3.192 1.00 18.79 ? 18 U B OP1 1 +ATOM 353 O OP2 . U B 1 4 ? 17.355 12.825 1.896 1.00 21.21 ? 18 U B OP2 1 +ATOM 354 O "O5'" . U B 1 4 ? 19.531 14.021 2.760 1.00 20.54 ? 18 U B "O5'" 1 +ATOM 355 C "C5'" . U B 1 4 ? 20.974 14.030 2.603 1.00 14.94 ? 18 U B "C5'" 1 +ATOM 356 C "C4'" . U B 1 4 ? 21.421 15.413 3.015 1.00 12.79 ? 18 U B "C4'" 1 +ATOM 357 O "O4'" . U B 1 4 ? 21.189 16.269 1.920 1.00 15.05 ? 18 U B "O4'" 1 +ATOM 358 C "C3'" . U B 1 4 ? 20.684 16.055 4.179 1.00 14.17 ? 18 U B "C3'" 1 +ATOM 359 O "O3'" . U B 1 4 ? 21.155 15.591 5.451 1.00 10.95 ? 18 U B "O3'" 1 +ATOM 360 C "C2'" . U B 1 4 ? 20.916 17.536 3.904 1.00 13.03 ? 18 U B "C2'" 1 +ATOM 361 O "O2'" . U B 1 4 ? 22.257 17.844 4.268 1.00 17.28 ? 18 U B "O2'" 1 +ATOM 362 C "C1'" . U B 1 4 ? 20.865 17.594 2.392 1.00 15.68 ? 18 U B "C1'" 1 +ATOM 363 N N1 . U B 1 4 ? 19.514 17.973 1.920 1.00 12.29 ? 18 U B N1 1 +ATOM 364 C C2 . U B 1 4 ? 19.269 19.321 1.709 1.00 5.83 ? 18 U B C2 1 +ATOM 365 O O2 . U B 1 4 ? 20.139 20.155 1.930 1.00 6.45 ? 18 U B O2 1 +ATOM 366 N N3 . U B 1 4 ? 18.017 19.628 1.267 1.00 11.95 ? 18 U B N3 1 +ATOM 367 C C4 . U B 1 4 ? 17.041 18.701 1.026 1.00 10.75 ? 18 U B C4 1 +ATOM 368 O O4 . U B 1 4 ? 15.953 19.196 0.609 1.00 13.13 ? 18 U B O4 1 +ATOM 369 C C5 . U B 1 4 ? 17.335 17.327 1.242 1.00 8.24 ? 18 U B C5 1 +ATOM 370 C C6 . U B 1 4 ? 18.569 17.023 1.665 1.00 10.24 ? 18 U B C6 1 +ATOM 371 P P . A B 1 5 ? 20.152 15.787 6.679 1.00 12.87 ? 19 A B P 1 +ATOM 372 O OP1 . A B 1 5 ? 20.780 14.877 7.759 1.00 18.17 ? 19 A B OP1 1 +ATOM 373 O OP2 . A B 1 5 ? 18.812 15.413 6.266 1.00 9.62 ? 19 A B OP2 1 +ATOM 374 O "O5'" . A B 1 5 ? 20.340 17.273 7.200 1.00 12.96 ? 19 A B "O5'" 1 +ATOM 375 C "C5'" . A B 1 5 ? 21.677 17.732 7.524 1.00 17.03 ? 19 A B "C5'" 1 +ATOM 376 C "C4'" . A B 1 5 ? 21.537 19.236 7.671 1.00 14.93 ? 19 A B "C4'" 1 +ATOM 377 O "O4'" . A B 1 5 ? 21.329 19.767 6.384 1.00 14.88 ? 19 A B "O4'" 1 +ATOM 378 C "C3'" . A B 1 5 ? 20.326 19.651 8.491 1.00 12.91 ? 19 A B "C3'" 1 +ATOM 379 O "O3'" . A B 1 5 ? 20.562 19.602 9.901 1.00 16.73 ? 19 A B "O3'" 1 +ATOM 380 C "C2'" . A B 1 5 ? 20.019 21.043 7.926 1.00 11.60 ? 19 A B "C2'" 1 +ATOM 381 O "O2'" . A B 1 5 ? 20.855 22.055 8.462 1.00 12.17 ? 19 A B "O2'" 1 +ATOM 382 C "C1'" . A B 1 5 ? 20.398 20.864 6.463 1.00 11.23 ? 19 A B "C1'" 1 +ATOM 383 N N9 . A B 1 5 ? 19.132 20.659 5.716 1.00 6.83 ? 19 A B N9 1 +ATOM 384 C C8 . A B 1 5 ? 18.546 19.490 5.299 1.00 5.81 ? 19 A B C8 1 +ATOM 385 N N7 . A B 1 5 ? 17.403 19.664 4.690 1.00 6.46 ? 19 A B N7 1 +ATOM 386 C C5 . A B 1 5 ? 17.246 21.047 4.695 1.00 2.00 ? 19 A B C5 1 +ATOM 387 C C6 . A B 1 5 ? 16.206 21.868 4.204 1.00 3.46 ? 19 A B C6 1 +ATOM 388 N N6 . A B 1 5 ? 15.114 21.457 3.560 1.00 5.51 ? 19 A B N6 1 +ATOM 389 N N1 . A B 1 5 ? 16.407 23.202 4.435 1.00 3.28 ? 19 A B N1 1 +ATOM 390 C C2 . A B 1 5 ? 17.498 23.715 5.058 1.00 3.85 ? 19 A B C2 1 +ATOM 391 N N3 . A B 1 5 ? 18.471 22.983 5.579 1.00 3.49 ? 19 A B N3 1 +ATOM 392 C C4 . A B 1 5 ? 18.283 21.667 5.338 1.00 3.88 ? 19 A B C4 1 +ATOM 393 P P . U B 1 6 ? 19.559 19.321 11.109 1.00 13.22 ? 20 U B P 1 +ATOM 394 O OP1 . U B 1 6 ? 20.217 18.656 12.263 1.00 16.03 ? 20 U B OP1 1 +ATOM 395 O OP2 . U B 1 6 ? 18.600 18.361 10.367 1.00 19.11 ? 20 U B OP2 1 +ATOM 396 O "O5'" . U B 1 6 ? 18.791 20.605 11.364 1.00 15.78 ? 20 U B "O5'" 1 +ATOM 397 C "C5'" . U B 1 6 ? 18.952 21.819 12.135 1.00 16.21 ? 20 U B "C5'" 1 +ATOM 398 C "C4'" . U B 1 6 ? 18.177 23.001 11.605 1.00 12.98 ? 20 U B "C4'" 1 +ATOM 399 O "O4'" . U B 1 6 ? 18.269 23.126 10.200 1.00 16.41 ? 20 U B "O4'" 1 +ATOM 400 C "C3'" . U B 1 6 ? 16.683 22.996 11.855 1.00 15.20 ? 20 U B "C3'" 1 +ATOM 401 O "O3'" . U B 1 6 ? 16.305 23.367 13.181 1.00 19.02 ? 20 U B "O3'" 1 +ATOM 402 C "C2'" . U B 1 6 ? 16.192 24.045 10.868 1.00 13.91 ? 20 U B "C2'" 1 +ATOM 403 O "O2'" . U B 1 6 ? 16.543 25.240 11.551 1.00 16.35 ? 20 U B "O2'" 1 +ATOM 404 C "C1'" . U B 1 6 ? 17.086 23.750 9.680 1.00 12.43 ? 20 U B "C1'" 1 +ATOM 405 N N1 . U B 1 6 ? 16.342 22.778 8.855 1.00 5.13 ? 20 U B N1 1 +ATOM 406 C C2 . U B 1 6 ? 15.292 23.277 8.098 1.00 12.04 ? 20 U B C2 1 +ATOM 407 O O2 . U B 1 6 ? 15.012 24.469 8.020 1.00 11.63 ? 20 U B O2 1 +ATOM 408 N N3 . U B 1 6 ? 14.585 22.350 7.386 1.00 9.80 ? 20 U B N3 1 +ATOM 409 C C4 . U B 1 6 ? 14.841 21.011 7.396 1.00 6.46 ? 20 U B C4 1 +ATOM 410 O O4 . U B 1 6 ? 14.084 20.347 6.635 1.00 8.50 ? 20 U B O4 1 +ATOM 411 C C5 . U B 1 6 ? 15.933 20.538 8.177 1.00 10.65 ? 20 U B C5 1 +ATOM 412 C C6 . U B 1 6 ? 16.622 21.448 8.879 1.00 7.39 ? 20 U B C6 1 +ATOM 413 P P . A B 1 7 ? 15.568 22.238 14.099 1.00 19.13 ? 21 A B P 1 +ATOM 414 O OP1 . A B 1 7 ? 16.543 22.243 15.254 1.00 14.55 ? 21 A B OP1 1 +ATOM 415 O OP2 . A B 1 7 ? 15.530 20.949 13.402 1.00 13.20 ? 21 A B OP2 1 +ATOM 416 O "O5'" . A B 1 7 ? 14.169 22.938 14.173 1.00 11.20 ? 21 A B "O5'" 1 +ATOM 417 C "C5'" . A B 1 7 ? 14.108 24.344 14.527 1.00 11.33 ? 21 A B "C5'" 1 +ATOM 418 C "C4'" . A B 1 7 ? 12.931 24.879 13.761 1.00 12.34 ? 21 A B "C4'" 1 +ATOM 419 O "O4'" . A B 1 7 ? 13.296 24.857 12.395 1.00 8.95 ? 21 A B "O4'" 1 +ATOM 420 C "C3'" . A B 1 7 ? 11.618 24.116 13.893 1.00 14.87 ? 21 A B "C3'" 1 +ATOM 421 O "O3'" . A B 1 7 ? 10.772 24.388 15.018 1.00 9.38 ? 21 A B "O3'" 1 +ATOM 422 C "C2'" . A B 1 7 ? 10.898 24.571 12.621 1.00 10.36 ? 21 A B "C2'" 1 +ATOM 423 O "O2'" . A B 1 7 ? 10.311 25.807 12.995 1.00 21.20 ? 21 A B "O2'" 1 +ATOM 424 C "C1'" . A B 1 7 ? 12.065 24.687 11.664 1.00 10.29 ? 21 A B "C1'" 1 +ATOM 425 N N9 . A B 1 7 ? 12.106 23.434 10.888 1.00 7.17 ? 21 A B N9 1 +ATOM 426 C C8 . A B 1 7 ? 12.921 22.345 11.020 1.00 7.56 ? 21 A B C8 1 +ATOM 427 N N7 . A B 1 7 ? 12.634 21.413 10.141 1.00 13.53 ? 21 A B N7 1 +ATOM 428 C C5 . A B 1 7 ? 11.580 21.930 9.390 1.00 11.26 ? 21 A B C5 1 +ATOM 429 C C6 . A B 1 7 ? 10.854 21.453 8.270 1.00 8.29 ? 21 A B C6 1 +ATOM 430 N N6 . A B 1 7 ? 10.983 20.266 7.676 1.00 8.24 ? 21 A B N6 1 +ATOM 431 N N1 . A B 1 7 ? 9.865 22.256 7.779 1.00 7.64 ? 21 A B N1 1 +ATOM 432 C C2 . A B 1 7 ? 9.599 23.465 8.344 1.00 8.35 ? 21 A B C2 1 +ATOM 433 N N3 . A B 1 7 ? 10.267 23.991 9.365 1.00 13.13 ? 21 A B N3 1 +ATOM 434 C C4 . A B 1 7 ? 11.236 23.179 9.851 1.00 8.24 ? 21 A B C4 1 +ATOM 435 P P . U B 1 8 ? 10.185 23.104 15.774 1.00 15.37 ? 22 U B P 1 +ATOM 436 O OP1 . U B 1 8 ? 9.755 23.643 17.105 1.00 15.74 ? 22 U B OP1 1 +ATOM 437 O OP2 . U B 1 8 ? 10.871 21.872 15.764 1.00 5.20 ? 22 U B OP2 1 +ATOM 438 O "O5'" . U B 1 8 ? 8.848 22.925 14.866 1.00 12.94 ? 22 U B "O5'" 1 +ATOM 439 C "C5'" . U B 1 8 ? 7.924 23.902 15.416 1.00 11.86 ? 22 U B "C5'" 1 +ATOM 440 C "C4'" . U B 1 8 ? 6.897 23.929 14.311 1.00 11.63 ? 22 U B "C4'" 1 +ATOM 441 O "O4'" . U B 1 8 ? 7.583 23.849 13.083 1.00 13.80 ? 22 U B "O4'" 1 +ATOM 442 C "C3'" . U B 1 8 ? 5.990 22.711 14.345 1.00 16.36 ? 22 U B "C3'" 1 +ATOM 443 O "O3'" . U B 1 8 ? 4.922 22.778 15.293 1.00 14.98 ? 22 U B "O3'" 1 +ATOM 444 C "C2'" . U B 1 8 ? 5.550 22.666 12.882 1.00 18.60 ? 22 U B "C2'" 1 +ATOM 445 O "O2'" . U B 1 8 ? 4.571 23.697 12.729 1.00 18.77 ? 22 U B "O2'" 1 +ATOM 446 C "C1'" . U B 1 8 ? 6.819 23.063 12.150 1.00 9.33 ? 22 U B "C1'" 1 +ATOM 447 N N1 . U B 1 8 ? 7.610 21.899 11.698 1.00 8.14 ? 22 U B N1 1 +ATOM 448 C C2 . U B 1 8 ? 7.180 21.261 10.549 1.00 6.96 ? 22 U B C2 1 +ATOM 449 O O2 . U B 1 8 ? 6.167 21.707 10.014 1.00 12.78 ? 22 U B O2 1 +ATOM 450 N N3 . U B 1 8 ? 7.883 20.199 10.063 1.00 6.59 ? 22 U B N3 1 +ATOM 451 C C4 . U B 1 8 ? 9.026 19.744 10.647 1.00 7.47 ? 22 U B C4 1 +ATOM 452 O O4 . U B 1 8 ? 9.629 18.745 10.151 1.00 6.64 ? 22 U B O4 1 +ATOM 453 C C5 . U B 1 8 ? 9.448 20.405 11.831 1.00 10.69 ? 22 U B C5 1 +ATOM 454 C C6 . U B 1 8 ? 8.729 21.431 12.317 1.00 11.85 ? 22 U B C6 1 +ATOM 455 P P . A B 1 9 ? 4.769 21.283 16.020 1.00 14.80 ? 23 A B P 1 +ATOM 456 O OP1 . A B 1 9 ? 3.977 21.431 17.267 1.00 19.44 ? 23 A B OP1 1 +ATOM 457 O OP2 . A B 1 9 ? 6.150 20.815 16.133 1.00 13.40 ? 23 A B OP2 1 +ATOM 458 O "O5'" . A B 1 9 ? 3.940 20.463 14.944 1.00 11.22 ? 23 A B "O5'" 1 +ATOM 459 C "C5'" . A B 1 9 ? 2.719 21.150 14.586 1.00 8.05 ? 23 A B "C5'" 1 +ATOM 460 C "C4'" . A B 1 9 ? 2.251 20.405 13.358 1.00 14.31 ? 23 A B "C4'" 1 +ATOM 461 O "O4'" . A B 1 9 ? 3.094 20.543 12.238 1.00 16.51 ? 23 A B "O4'" 1 +ATOM 462 C "C3'" . A B 1 9 ? 2.186 18.910 13.623 1.00 13.43 ? 23 A B "C3'" 1 +ATOM 463 O "O3'" . A B 1 9 ? 1.150 18.638 14.566 1.00 15.47 ? 23 A B "O3'" 1 +ATOM 464 C "C2'" . A B 1 9 ? 2.132 18.366 12.199 1.00 12.95 ? 23 A B "C2'" 1 +ATOM 465 O "O2'" . A B 1 9 ? 0.914 18.558 11.502 1.00 15.55 ? 23 A B "O2'" 1 +ATOM 466 C "C1'" . A B 1 9 ? 3.060 19.325 11.472 1.00 10.79 ? 23 A B "C1'" 1 +ATOM 467 N N9 . A B 1 9 ? 4.352 18.620 11.374 1.00 9.26 ? 23 A B N9 1 +ATOM 468 C C8 . A B 1 9 ? 5.400 18.678 12.253 1.00 11.90 ? 23 A B C8 1 +ATOM 469 N N7 . A B 1 9 ? 6.402 17.902 11.919 1.00 13.46 ? 23 A B N7 1 +ATOM 470 C C5 . A B 1 9 ? 5.973 17.282 10.750 1.00 7.23 ? 23 A B C5 1 +ATOM 471 C C6 . A B 1 9 ? 6.634 16.354 9.915 1.00 5.96 ? 23 A B C6 1 +ATOM 472 N N6 . A B 1 9 ? 7.869 15.908 10.126 1.00 5.21 ? 23 A B N6 1 +ATOM 473 N N1 . A B 1 9 ? 5.877 15.993 8.835 1.00 10.33 ? 23 A B N1 1 +ATOM 474 C C2 . A B 1 9 ? 4.622 16.452 8.599 1.00 10.95 ? 23 A B C2 1 +ATOM 475 N N3 . A B 1 9 ? 3.960 17.327 9.355 1.00 9.31 ? 23 A B N3 1 +ATOM 476 C C4 . A B 1 9 ? 4.711 17.710 10.406 1.00 8.13 ? 23 A B C4 1 +ATOM 477 P P . U B 1 10 ? 0.849 17.264 15.401 1.00 17.51 ? 24 U B P 1 +ATOM 478 O OP1 . U B 1 10 ? -0.263 17.478 16.309 1.00 16.97 ? 24 U B OP1 1 +ATOM 479 O OP2 . U B 1 10 ? 2.016 16.698 16.025 1.00 18.78 ? 24 U B OP2 1 +ATOM 480 O "O5'" . U B 1 10 ? 0.587 16.385 14.041 1.00 16.19 ? 24 U B "O5'" 1 +ATOM 481 C "C5'" . U B 1 10 ? -0.280 15.252 13.844 1.00 16.25 ? 24 U B "C5'" 1 +ATOM 482 C "C4'" . U B 1 10 ? -0.133 14.739 12.430 1.00 16.52 ? 24 U B "C4'" 1 +ATOM 483 O "O4'" . U B 1 10 ? 0.955 15.315 11.742 1.00 16.97 ? 24 U B "O4'" 1 +ATOM 484 C "C3'" . U B 1 10 ? 0.164 13.245 12.459 1.00 15.48 ? 24 U B "C3'" 1 +ATOM 485 O "O3'" . U B 1 10 ? -0.999 12.468 12.754 1.00 18.84 ? 24 U B "O3'" 1 +ATOM 486 C "C2'" . U B 1 10 ? 0.849 13.017 11.114 1.00 13.88 ? 24 U B "C2'" 1 +ATOM 487 O "O2'" . U B 1 10 ? -0.181 12.834 10.151 1.00 19.49 ? 24 U B "O2'" 1 +ATOM 488 C "C1'" . U B 1 10 ? 1.630 14.315 10.942 1.00 12.74 ? 24 U B "C1'" 1 +ATOM 489 N N1 . U B 1 10 ? 3.026 14.248 11.452 1.00 6.79 ? 24 U B N1 1 +ATOM 490 C C2 . U B 1 10 ? 3.994 13.468 10.839 1.00 5.66 ? 24 U B C2 1 +ATOM 491 O O2 . U B 1 10 ? 3.766 12.790 9.837 1.00 14.51 ? 24 U B O2 1 +ATOM 492 N N3 . U B 1 10 ? 5.246 13.508 11.379 1.00 7.61 ? 24 U B N3 1 +ATOM 493 C C4 . U B 1 10 ? 5.604 14.204 12.498 1.00 8.96 ? 24 U B C4 1 +ATOM 494 O O4 . U B 1 10 ? 6.825 14.097 12.818 1.00 8.16 ? 24 U B O4 1 +ATOM 495 C C5 . U B 1 10 ? 4.598 14.971 13.157 1.00 5.13 ? 24 U B C5 1 +ATOM 496 C C6 . U B 1 10 ? 3.387 14.940 12.582 1.00 9.60 ? 24 U B C6 1 +ATOM 497 P P . A B 1 11 ? -0.897 11.286 13.908 1.00 19.42 ? 25 A B P 1 +ATOM 498 O OP1 . A B 1 11 ? -2.309 11.014 14.330 1.00 22.20 ? 25 A B OP1 1 +ATOM 499 O OP2 . A B 1 11 ? -0.119 11.782 15.033 1.00 21.13 ? 25 A B OP2 1 +ATOM 500 O "O5'" . A B 1 11 ? -0.375 10.162 12.931 1.00 17.42 ? 25 A B "O5'" 1 +ATOM 501 C "C5'" . A B 1 11 ? -0.972 9.823 11.649 1.00 9.72 ? 25 A B "C5'" 1 +ATOM 502 C "C4'" . A B 1 11 ? 0.058 8.895 11.040 1.00 14.48 ? 25 A B "C4'" 1 +ATOM 503 O "O4'" . A B 1 11 ? 1.190 9.640 10.642 1.00 13.62 ? 25 A B "O4'" 1 +ATOM 504 C "C3'" . A B 1 11 ? 0.621 7.847 11.988 1.00 12.66 ? 25 A B "C3'" 1 +ATOM 505 O "O3'" . A B 1 11 ? -0.191 6.696 12.223 1.00 15.91 ? 25 A B "O3'" 1 +ATOM 506 C "C2'" . A B 1 11 ? 1.951 7.517 11.315 1.00 13.80 ? 25 A B "C2'" 1 +ATOM 507 O "O2'" . A B 1 11 ? 1.685 6.687 10.195 1.00 15.12 ? 25 A B "O2'" 1 +ATOM 508 C "C1'" . A B 1 11 ? 2.398 8.864 10.775 1.00 7.62 ? 25 A B "C1'" 1 +ATOM 509 N N9 . A B 1 11 ? 3.387 9.493 11.678 1.00 5.14 ? 25 A B N9 1 +ATOM 510 C C8 . A B 1 11 ? 3.176 10.457 12.631 1.00 2.07 ? 25 A B C8 1 +ATOM 511 N N7 . A B 1 11 ? 4.260 10.858 13.235 1.00 2.00 ? 25 A B N7 1 +ATOM 512 C C5 . A B 1 11 ? 5.277 10.135 12.616 1.00 3.07 ? 25 A B C5 1 +ATOM 513 C C6 . A B 1 11 ? 6.675 10.113 12.828 1.00 4.54 ? 25 A B C6 1 +ATOM 514 N N6 . A B 1 11 ? 7.340 10.858 13.712 1.00 2.00 ? 25 A B N6 1 +ATOM 515 N N1 . A B 1 11 ? 7.354 9.261 12.002 1.00 2.00 ? 25 A B N1 1 +ATOM 516 C C2 . A B 1 11 ? 6.726 8.480 11.084 1.00 4.66 ? 25 A B C2 1 +ATOM 517 N N3 . A B 1 11 ? 5.413 8.440 10.868 1.00 5.82 ? 25 A B N3 1 +ATOM 518 C C4 . A B 1 11 ? 4.748 9.292 11.669 1.00 2.00 ? 25 A B C4 1 +ATOM 519 P P . U B 1 12 ? 0.007 5.911 13.687 1.00 14.19 ? 26 U B P 1 +ATOM 520 O OP1 . U B 1 12 ? -1.238 5.442 14.276 1.00 18.89 ? 26 U B OP1 1 +ATOM 521 O OP2 . U B 1 12 ? 0.440 7.089 14.497 1.00 19.55 ? 26 U B OP2 1 +ATOM 522 O "O5'" . U B 1 12 ? 1.190 4.903 13.515 1.00 11.88 ? 26 U B "O5'" 1 +ATOM 523 C "C5'" . U B 1 12 ? 1.286 3.738 12.661 1.00 7.57 ? 26 U B "C5'" 1 +ATOM 524 C "C4'" . U B 1 12 ? 2.684 3.489 12.150 1.00 6.24 ? 26 U B "C4'" 1 +ATOM 525 O "O4'" . U B 1 12 ? 3.380 4.653 11.772 1.00 11.12 ? 26 U B "O4'" 1 +ATOM 526 C "C3'" . U B 1 12 ? 3.602 2.868 13.186 1.00 9.51 ? 26 U B "C3'" 1 +ATOM 527 O "O3'" . U B 1 12 ? 3.261 1.503 13.422 1.00 12.14 ? 26 U B "O3'" 1 +ATOM 528 C "C2'" . U B 1 12 ? 4.987 3.145 12.616 1.00 8.08 ? 26 U B "C2'" 1 +ATOM 529 O "O2'" . U B 1 12 ? 5.198 2.217 11.560 1.00 6.71 ? 26 U B "O2'" 1 +ATOM 530 C "C1'" . U B 1 12 ? 4.792 4.528 12.032 1.00 5.10 ? 26 U B "C1'" 1 +ATOM 531 N N1 . U B 1 12 ? 5.232 5.532 13.024 1.00 7.38 ? 26 U B N1 1 +ATOM 532 C C2 . U B 1 12 ? 6.593 5.719 13.206 1.00 8.27 ? 26 U B C2 1 +ATOM 533 O O2 . U B 1 12 ? 7.368 5.041 12.533 1.00 8.47 ? 26 U B O2 1 +ATOM 534 N N3 . U B 1 12 ? 6.948 6.674 14.114 1.00 4.21 ? 26 U B N3 1 +ATOM 535 C C4 . U B 1 12 ? 6.082 7.423 14.851 1.00 2.70 ? 26 U B C4 1 +ATOM 536 O O4 . U B 1 12 ? 6.488 8.253 15.705 1.00 5.62 ? 26 U B O4 1 +ATOM 537 C C5 . U B 1 12 ? 4.690 7.205 14.650 1.00 2.00 ? 26 U B C5 1 +ATOM 538 C C6 . U B 1 12 ? 4.349 6.277 13.746 1.00 7.51 ? 26 U B C6 1 +ATOM 539 P P . A B 1 13 ? 3.084 1.008 14.959 1.00 17.01 ? 27 A B P 1 +ATOM 540 O OP1 . A B 1 13 ? 2.678 -0.433 14.802 1.00 17.56 ? 27 A B OP1 1 +ATOM 541 O OP2 . A B 1 13 ? 2.538 1.851 15.990 1.00 13.38 ? 27 A B OP2 1 +ATOM 542 O "O5'" . A B 1 13 ? 4.724 0.977 15.200 1.00 18.53 ? 27 A B "O5'" 1 +ATOM 543 C "C5'" . A B 1 13 ? 5.396 0.129 14.232 1.00 17.24 ? 27 A B "C5'" 1 +ATOM 544 C "C4'" . A B 1 13 ? 6.863 0.165 14.595 1.00 13.41 ? 27 A B "C4'" 1 +ATOM 545 O "O4'" . A B 1 13 ? 7.433 1.405 14.252 1.00 17.52 ? 27 A B "O4'" 1 +ATOM 546 C "C3'" . A B 1 13 ? 7.064 0.036 16.098 1.00 13.73 ? 27 A B "C3'" 1 +ATOM 547 O "O3'" . A B 1 13 ? 6.928 -1.320 16.535 1.00 16.08 ? 27 A B "O3'" 1 +ATOM 548 C "C2'" . A B 1 13 ? 8.439 0.647 16.314 1.00 14.28 ? 27 A B "C2'" 1 +ATOM 549 O "O2'" . A B 1 13 ? 9.472 -0.228 15.882 1.00 13.43 ? 27 A B "O2'" 1 +ATOM 550 C "C1'" . A B 1 13 ? 8.371 1.762 15.288 1.00 10.49 ? 27 A B "C1'" 1 +ATOM 551 N N9 . A B 1 13 ? 7.886 2.958 16.010 1.00 2.00 ? 27 A B N9 1 +ATOM 552 C C8 . A B 1 13 ? 6.621 3.453 16.201 1.00 2.00 ? 27 A B C8 1 +ATOM 553 N N7 . A B 1 13 ? 6.570 4.559 16.894 1.00 2.00 ? 27 A B N7 1 +ATOM 554 C C5 . A B 1 13 ? 7.907 4.796 17.203 1.00 2.00 ? 27 A B C5 1 +ATOM 555 C C6 . A B 1 13 ? 8.558 5.831 17.915 1.00 2.00 ? 27 A B C6 1 +ATOM 556 N N6 . A B 1 13 ? 7.944 6.861 18.475 1.00 4.63 ? 27 A B N6 1 +ATOM 557 N N1 . A B 1 13 ? 9.916 5.737 18.028 1.00 4.44 ? 27 A B N1 1 +ATOM 558 C C2 . A B 1 13 ? 10.584 4.706 17.444 1.00 8.01 ? 27 A B C2 1 +ATOM 559 N N3 . A B 1 13 ? 10.059 3.694 16.756 1.00 5.40 ? 27 A B N3 1 +ATOM 560 C C4 . A B 1 13 ? 8.719 3.810 16.692 1.00 2.00 ? 27 A B C4 1 +ATOM 561 P P . A B 1 14 ? 6.812 -1.758 18.092 1.00 23.39 ? 28 A B P 1 +ATOM 562 O OP1 . A B 1 14 ? 6.460 -3.194 17.704 1.00 16.84 ? 28 A B OP1 1 +ATOM 563 O OP2 . A B 1 14 ? 5.768 -0.990 18.809 1.00 12.59 ? 28 A B OP2 1 +ATOM 564 O "O5'" . A B 1 14 ? 8.319 -1.615 18.510 1.00 14.74 ? 28 A B "O5'" 1 +ATOM 565 C "C5'" . A B 1 14 ? 9.121 -2.373 19.452 1.00 17.23 ? 28 A B "C5'" 1 +ATOM 566 C "C4'" . A B 1 14 ? 10.325 -1.512 19.742 1.00 11.61 ? 28 A B "C4'" 1 +ATOM 567 O "O4'" . A B 1 14 ? 10.168 -0.303 19.035 1.00 18.88 ? 28 A B "O4'" 1 +ATOM 568 C "C3'" . A B 1 14 ? 10.424 -1.111 21.206 1.00 10.76 ? 28 A B "C3'" 1 +ATOM 569 O "O3'" . A B 1 14 ? 11.035 -2.128 22.006 1.00 17.46 ? 28 A B "O3'" 1 +ATOM 570 C "C2'" . A B 1 14 ? 11.185 0.205 21.098 1.00 12.36 ? 28 A B "C2'" 1 +ATOM 571 O "O2'" . A B 1 14 ? 12.549 -0.125 20.891 1.00 11.15 ? 28 A B "O2'" 1 +ATOM 572 C "C1'" . A B 1 14 ? 10.659 0.812 19.811 1.00 10.93 ? 28 A B "C1'" 1 +ATOM 573 N N9 . A B 1 14 ? 9.554 1.735 20.115 1.00 6.32 ? 28 A B N9 1 +ATOM 574 C C8 . A B 1 14 ? 8.200 1.517 20.150 1.00 9.01 ? 28 A B C8 1 +ATOM 575 N N7 . A B 1 14 ? 7.477 2.561 20.484 1.00 8.83 ? 28 A B N7 1 +ATOM 576 C C5 . A B 1 14 ? 8.435 3.533 20.744 1.00 4.64 ? 28 A B C5 1 +ATOM 577 C C6 . A B 1 14 ? 8.309 4.876 21.161 1.00 7.73 ? 28 A B C6 1 +ATOM 578 N N6 . A B 1 14 ? 7.180 5.545 21.382 1.00 9.94 ? 28 A B N6 1 +ATOM 579 N N1 . A B 1 14 ? 9.500 5.549 21.250 1.00 7.93 ? 28 A B N1 1 +ATOM 580 C C2 . A B 1 14 ? 10.704 4.956 21.019 1.00 13.09 ? 28 A B C2 1 +ATOM 581 N N3 . A B 1 14 ? 10.881 3.685 20.651 1.00 14.90 ? 28 A B N3 1 +ATOM 582 C C4 . A B 1 14 ? 9.701 3.047 20.508 1.00 9.54 ? 28 A B C4 1 +HETATM 583 O O . HOH C 2 . ? 20.295 25.526 3.919 1.00 19.11 ? 29 HOH A O 1 +HETATM 584 O O . HOH C 2 . ? 13.869 34.140 3.266 1.00 27.76 ? 30 HOH A O 1 +HETATM 585 O O . HOH C 2 . ? 12.119 11.853 17.002 0.68 11.69 ? 31 HOH A O 1 +HETATM 586 O O . HOH C 2 . ? 15.114 5.264 18.912 1.00 16.06 ? 33 HOH A O 1 +HETATM 587 O O . HOH C 2 . ? 5.195 11.095 -1.002 0.75 7.91 ? 34 HOH A O 1 +HETATM 588 O O . HOH C 2 . ? 13.528 24.014 -1.842 0.70 13.07 ? 35 HOH A O 1 +HETATM 589 O O . HOH C 2 . ? 22.301 23.817 -7.912 1.00 34.60 ? 36 HOH A O 1 +HETATM 590 O O . HOH C 2 . ? 18.962 5.023 13.328 1.00 22.38 ? 38 HOH A O 1 +HETATM 591 O O . HOH C 2 . ? 23.679 30.652 -4.233 1.00 24.34 ? 40 HOH A O 1 +HETATM 592 O O . HOH C 2 . ? 6.935 25.468 -3.772 1.00 31.32 ? 41 HOH A O 1 +HETATM 593 O O . HOH C 2 . ? 17.932 9.011 4.847 0.83 20.14 ? 42 HOH A O 1 +HETATM 594 O O . HOH C 2 . ? 26.729 30.098 -0.697 0.88 11.21 ? 43 HOH A O 1 +HETATM 595 O O . HOH C 2 . ? 14.139 36.660 3.998 1.00 36.22 ? 45 HOH A O 1 +HETATM 596 O O . HOH C 2 . ? 5.134 8.025 4.896 1.00 23.03 ? 46 HOH A O 1 +HETATM 597 O O . HOH C 2 . ? 18.672 12.812 13.191 0.79 8.20 ? 47 HOH A O 1 +HETATM 598 O O . HOH C 2 . ? 20.125 32.904 -3.575 0.98 31.01 ? 54 HOH A O 1 +HETATM 599 O O . HOH C 2 . ? 18.607 9.698 7.553 0.67 18.26 ? 56 HOH A O 1 +HETATM 600 O O . HOH C 2 . ? 3.350 29.081 2.534 1.00 23.05 ? 61 HOH A O 1 +HETATM 601 O O . HOH C 2 . ? 28.571 21.564 -11.590 1.00 13.14 ? 62 HOH A O 1 +HETATM 602 O O . HOH C 2 . ? 31.316 28.524 0.103 0.51 9.65 ? 63 HOH A O 1 +HETATM 603 O O . HOH C 2 . ? 7.774 22.069 -2.780 1.00 37.06 ? 64 HOH A O 1 +HETATM 604 O O . HOH C 2 . ? 18.873 24.357 -5.883 1.00 29.20 ? 65 HOH A O 1 +HETATM 605 O O . HOH C 2 . ? 27.087 22.109 1.198 1.00 19.05 ? 66 HOH A O 1 +HETATM 606 O O . HOH C 2 . ? 28.506 26.199 -6.964 1.00 32.18 ? 69 HOH A O 1 +HETATM 607 O O . HOH C 2 . ? 29.328 21.199 -1.036 0.59 12.66 ? 70 HOH A O 1 +HETATM 608 O O . HOH C 2 . ? 27.213 27.730 -0.236 0.75 16.31 ? 71 HOH A O 1 +HETATM 609 O O . HOH C 2 . ? 3.609 27.346 -0.732 0.66 20.59 ? 72 HOH A O 1 +HETATM 610 O O . HOH C 2 . ? 1.289 14.025 2.195 1.00 23.97 ? 74 HOH A O 1 +HETATM 611 O O . HOH C 2 . ? 14.220 3.234 11.654 1.00 40.11 ? 78 HOH A O 1 +HETATM 612 O O . HOH C 2 . ? 12.952 12.147 9.994 0.90 42.44 ? 80 HOH A O 1 +HETATM 613 O O . HOH C 2 . ? 2.681 20.739 7.465 0.82 28.31 ? 86 HOH A O 1 +HETATM 614 O O . HOH C 2 . ? 11.307 31.410 -2.952 0.69 16.92 ? 90 HOH A O 1 +HETATM 615 O O . HOH C 2 . ? 15.227 12.036 13.510 0.70 24.93 ? 93 HOH A O 1 +HETATM 616 O O . HOH C 2 . ? 12.273 16.796 6.247 0.89 41.94 ? 95 HOH A O 1 +HETATM 617 O O . HOH C 2 . ? 21.100 7.668 14.036 0.62 27.26 ? 96 HOH A O 1 +HETATM 618 O O . HOH C 2 . ? 2.579 14.413 4.940 1.00 33.01 ? 98 HOH A O 1 +HETATM 619 O O . HOH C 2 . ? 8.326 12.375 17.567 0.83 33.01 ? 101 HOH A O 1 +HETATM 620 O O . HOH C 2 . ? 11.345 13.825 20.071 1.00 44.12 ? 102 HOH A O 1 +HETATM 621 O O . HOH C 2 . ? 10.035 15.966 4.852 0.51 23.26 ? 104 HOH A O 1 +HETATM 622 O O . HOH C 2 . ? 19.852 27.538 -5.068 1.00 36.11 ? 105 HOH A O 1 +HETATM 623 O O . HOH C 2 . ? 8.780 11.442 26.961 0.78 33.71 ? 109 HOH A O 1 +HETATM 624 O O . HOH C 2 . ? 14.292 10.046 1.738 0.99 42.74 ? 110 HOH A O 1 +HETATM 625 O O . HOH C 2 . ? 11.853 13.842 3.934 0.87 33.29 ? 112 HOH A O 1 +HETATM 626 O O . HOH C 2 . ? 12.815 27.819 -1.773 0.73 36.70 ? 114 HOH A O 1 +HETATM 627 O O . HOH C 2 . ? 24.876 17.532 -2.878 0.75 39.44 ? 115 HOH A O 1 +HETATM 628 O O . HOH C 2 . ? 13.542 36.183 6.782 0.94 38.90 ? 118 HOH A O 1 +HETATM 629 O O . HOH C 2 . ? 11.775 28.122 -4.376 0.68 37.26 ? 119 HOH A O 1 +HETATM 630 O O . HOH D 2 . ? 7.665 18.107 13.888 0.97 34.75 ? 32 HOH B O 1 +HETATM 631 O O . HOH D 2 . ? 1.668 12.535 16.692 1.00 26.70 ? 37 HOH B O 1 +HETATM 632 O O . HOH D 2 . ? 10.520 29.327 13.810 1.00 14.11 ? 39 HOH B O 1 +HETATM 633 O O . HOH D 2 . ? 3.466 19.967 19.531 0.71 7.55 ? 44 HOH B O 1 +HETATM 634 O O . HOH D 2 . ? 10.407 -3.560 24.113 1.00 27.97 ? 48 HOH B O 1 +HETATM 635 O O . HOH D 2 . ? 2.705 22.573 19.020 1.00 19.39 ? 49 HOH B O 1 +HETATM 636 O O . HOH D 2 . ? 16.247 23.309 -6.468 1.00 35.06 ? 50 HOH B O 1 +HETATM 637 O O . HOH D 2 . ? 5.205 10.524 17.223 1.00 44.48 ? 51 HOH B O 1 +HETATM 638 O O . HOH D 2 . ? 14.077 26.913 8.530 0.98 17.00 ? 52 HOH B O 1 +HETATM 639 O O . HOH D 2 . ? 11.253 16.091 -3.988 0.58 16.64 ? 53 HOH B O 1 +HETATM 640 O O . HOH D 2 . ? 15.510 17.072 4.268 0.94 24.08 ? 55 HOH B O 1 +HETATM 641 O O . HOH D 2 . ? 10.912 27.542 15.357 0.87 22.93 ? 57 HOH B O 1 +HETATM 642 O O . HOH D 2 . ? 3.612 5.023 17.233 1.00 18.08 ? 58 HOH B O 1 +HETATM 643 O O . HOH D 2 . ? 12.167 15.698 -0.570 1.00 40.94 ? 59 HOH B O 1 +HETATM 644 O O . HOH D 2 . ? 15.851 27.105 16.393 1.00 21.29 ? 60 HOH B O 1 +HETATM 645 O O . HOH D 2 . ? -2.415 14.030 7.062 0.97 24.05 ? 67 HOH B O 1 +HETATM 646 O O . HOH D 2 . ? 13.859 20.985 18.230 1.00 39.88 ? 68 HOH B O 1 +HETATM 647 O O . HOH D 2 . ? 0.171 22.992 13.103 0.96 28.27 ? 73 HOH B O 1 +HETATM 648 O O . HOH D 2 . ? 8.961 3.319 12.695 1.00 24.26 ? 75 HOH B O 1 +HETATM 649 O O . HOH D 2 . ? 11.973 14.391 -13.260 1.00 32.55 ? 76 HOH B O 1 +HETATM 650 O O . HOH D 2 . ? 20.776 13.169 -6.836 1.00 28.53 ? 77 HOH B O 1 +HETATM 651 O O . HOH D 2 . ? 3.217 -3.265 12.297 0.75 19.10 ? 79 HOH B O 1 +HETATM 652 O O . HOH D 2 . ? 14.016 18.036 10.028 1.00 39.00 ? 81 HOH B O 1 +HETATM 653 O O . HOH D 2 . ? 12.406 19.771 14.468 0.91 17.96 ? 82 HOH B O 1 +HETATM 654 O O . HOH D 2 . ? 15.609 11.688 3.934 0.96 17.61 ? 83 HOH B O 1 +HETATM 655 O O . HOH D 2 . ? 9.237 18.576 16.025 0.88 43.97 ? 84 HOH B O 1 +HETATM 656 O O . HOH D 2 . ? 16.090 15.944 6.787 1.00 24.51 ? 85 HOH B O 1 +HETATM 657 O O . HOH D 2 . ? -0.587 18.219 19.025 1.00 24.17 ? 87 HOH B O 1 +HETATM 658 O O . HOH D 2 . ? 6.044 26.333 11.055 1.00 23.60 ? 88 HOH B O 1 +HETATM 659 O O . HOH D 2 . ? 12.211 17.853 2.220 1.00 46.50 ? 89 HOH B O 1 +HETATM 660 O O . HOH D 2 . ? 8.892 16.461 -2.711 0.52 4.88 ? 91 HOH B O 1 +HETATM 661 O O . HOH D 2 . ? 14.869 24.790 19.168 0.95 40.83 ? 92 HOH B O 1 +HETATM 662 O O . HOH D 2 . ? 19.071 21.645 16.737 0.80 37.66 ? 94 HOH B O 1 +HETATM 663 O O . HOH D 2 . ? 11.921 18.794 -5.893 0.81 32.85 ? 97 HOH B O 1 +HETATM 664 O O . HOH D 2 . ? 21.053 25.147 8.491 0.63 36.43 ? 99 HOH B O 1 +HETATM 665 O O . HOH D 2 . ? 4.895 12.339 15.445 1.00 41.36 ? 100 HOH B O 1 +HETATM 666 O O . HOH D 2 . ? 11.239 15.506 11.227 0.72 40.51 ? 103 HOH B O 1 +HETATM 667 O O . HOH D 2 . ? 22.751 12.928 9.734 0.75 44.31 ? 106 HOH B O 1 +HETATM 668 O O . HOH D 2 . ? -2.609 12.366 17.360 0.96 45.52 ? 107 HOH B O 1 +HETATM 669 O O . HOH D 2 . ? 5.304 1.784 19.688 1.00 32.53 ? 108 HOH B O 1 +HETATM 670 O O . HOH D 2 . ? 3.046 3.167 19.325 0.85 39.94 ? 111 HOH B O 1 +HETATM 671 O O . HOH D 2 . ? 8.886 -6.571 22.807 0.93 38.19 ? 113 HOH B O 1 +HETATM 672 O O . HOH D 2 . ? 20.446 13.994 10.981 0.96 37.90 ? 116 HOH B O 1 +HETATM 673 O O . HOH D 2 . ? 14.562 17.492 -2.578 0.78 38.04 ? 117 HOH B O 1 +# +loop_ +_pdbx_poly_seq_scheme.asym_id +_pdbx_poly_seq_scheme.entity_id +_pdbx_poly_seq_scheme.seq_id +_pdbx_poly_seq_scheme.mon_id +_pdbx_poly_seq_scheme.ndb_seq_num +_pdbx_poly_seq_scheme.pdb_seq_num +_pdbx_poly_seq_scheme.auth_seq_num +_pdbx_poly_seq_scheme.pdb_mon_id +_pdbx_poly_seq_scheme.auth_mon_id +_pdbx_poly_seq_scheme.pdb_strand_id +_pdbx_poly_seq_scheme.pdb_ins_code +_pdbx_poly_seq_scheme.hetero +A 1 1 U 1 1 1 U U A . n +A 1 2 U 2 2 2 U U A . n +A 1 3 A 3 3 3 A A A . n +A 1 4 U 4 4 4 U U A . n +A 1 5 A 5 5 5 A A A . n +A 1 6 U 6 6 6 U U A . n +A 1 7 A 7 7 7 A A A . n +A 1 8 U 8 8 8 U U A . n +A 1 9 A 9 9 9 A A A . n +A 1 10 U 10 10 10 U U A . n +A 1 11 A 11 11 11 A A A . n +A 1 12 U 12 12 12 U U A . n +A 1 13 A 13 13 13 A A A . n +A 1 14 A 14 14 14 A A A . n +B 1 1 U 1 15 15 U U B . n +B 1 2 U 2 16 16 U U B . n +B 1 3 A 3 17 17 A A B . n +B 1 4 U 4 18 18 U U B . n +B 1 5 A 5 19 19 A A B . n +B 1 6 U 6 20 20 U U B . n +B 1 7 A 7 21 21 A A B . n +B 1 8 U 8 22 22 U U B . n +B 1 9 A 9 23 23 A A B . n +B 1 10 U 10 24 24 U U B . n +B 1 11 A 11 25 25 A A B . n +B 1 12 U 12 26 26 U U B . n +B 1 13 A 13 27 27 A A B . n +B 1 14 A 14 28 28 A A B . n +# +loop_ +_pdbx_nonpoly_scheme.asym_id +_pdbx_nonpoly_scheme.entity_id +_pdbx_nonpoly_scheme.mon_id +_pdbx_nonpoly_scheme.ndb_seq_num +_pdbx_nonpoly_scheme.pdb_seq_num +_pdbx_nonpoly_scheme.auth_seq_num +_pdbx_nonpoly_scheme.pdb_mon_id +_pdbx_nonpoly_scheme.auth_mon_id +_pdbx_nonpoly_scheme.pdb_strand_id +_pdbx_nonpoly_scheme.pdb_ins_code +C 2 HOH 1 29 29 HOH HOH A . +C 2 HOH 2 30 30 HOH HOH A . +C 2 HOH 3 31 31 HOH HOH A . +C 2 HOH 4 33 33 HOH HOH A . +C 2 HOH 5 34 34 HOH HOH A . +C 2 HOH 6 35 35 HOH HOH A . +C 2 HOH 7 36 36 HOH HOH A . +C 2 HOH 8 38 38 HOH HOH A . +C 2 HOH 9 40 40 HOH HOH A . +C 2 HOH 10 41 41 HOH HOH A . +C 2 HOH 11 42 42 HOH HOH A . +C 2 HOH 12 43 43 HOH HOH A . +C 2 HOH 13 45 45 HOH HOH A . +C 2 HOH 14 46 46 HOH HOH A . +C 2 HOH 15 47 47 HOH HOH A . +C 2 HOH 16 54 54 HOH HOH A . +C 2 HOH 17 56 56 HOH HOH A . +C 2 HOH 18 61 61 HOH HOH A . +C 2 HOH 19 62 62 HOH HOH A . +C 2 HOH 20 63 63 HOH HOH A . +C 2 HOH 21 64 64 HOH HOH A . +C 2 HOH 22 65 65 HOH HOH A . +C 2 HOH 23 66 66 HOH HOH A . +C 2 HOH 24 69 69 HOH HOH A . +C 2 HOH 25 70 70 HOH HOH A . +C 2 HOH 26 71 71 HOH HOH A . +C 2 HOH 27 72 72 HOH HOH A . +C 2 HOH 28 74 74 HOH HOH A . +C 2 HOH 29 78 78 HOH HOH A . +C 2 HOH 30 80 80 HOH HOH A . +C 2 HOH 31 86 86 HOH HOH A . +C 2 HOH 32 90 90 HOH HOH A . +C 2 HOH 33 93 93 HOH HOH A . +C 2 HOH 34 95 95 HOH HOH A . +C 2 HOH 35 96 96 HOH HOH A . +C 2 HOH 36 98 98 HOH HOH A . +C 2 HOH 37 101 101 HOH HOH A . +C 2 HOH 38 102 102 HOH HOH A . +C 2 HOH 39 104 104 HOH HOH A . +C 2 HOH 40 105 105 HOH HOH A . +C 2 HOH 41 109 109 HOH HOH A . +C 2 HOH 42 110 110 HOH HOH A . +C 2 HOH 43 112 112 HOH HOH A . +C 2 HOH 44 114 114 HOH HOH A . +C 2 HOH 45 115 115 HOH HOH A . +C 2 HOH 46 118 118 HOH HOH A . +C 2 HOH 47 119 119 HOH HOH A . +D 2 HOH 1 32 32 HOH HOH B . +D 2 HOH 2 37 37 HOH HOH B . +D 2 HOH 3 39 39 HOH HOH B . +D 2 HOH 4 44 44 HOH HOH B . +D 2 HOH 5 48 48 HOH HOH B . +D 2 HOH 6 49 49 HOH HOH B . +D 2 HOH 7 50 50 HOH HOH B . +D 2 HOH 8 51 51 HOH HOH B . +D 2 HOH 9 52 52 HOH HOH B . +D 2 HOH 10 53 53 HOH HOH B . +D 2 HOH 11 55 55 HOH HOH B . +D 2 HOH 12 57 57 HOH HOH B . +D 2 HOH 13 58 58 HOH HOH B . +D 2 HOH 14 59 59 HOH HOH B . +D 2 HOH 15 60 60 HOH HOH B . +D 2 HOH 16 67 67 HOH HOH B . +D 2 HOH 17 68 68 HOH HOH B . +D 2 HOH 18 73 73 HOH HOH B . +D 2 HOH 19 75 75 HOH HOH B . +D 2 HOH 20 76 76 HOH HOH B . +D 2 HOH 21 77 77 HOH HOH B . +D 2 HOH 22 79 79 HOH HOH B . +D 2 HOH 23 81 81 HOH HOH B . +D 2 HOH 24 82 82 HOH HOH B . +D 2 HOH 25 83 83 HOH HOH B . +D 2 HOH 26 84 84 HOH HOH B . +D 2 HOH 27 85 85 HOH HOH B . +D 2 HOH 28 87 87 HOH HOH B . +D 2 HOH 29 88 88 HOH HOH B . +D 2 HOH 30 89 89 HOH HOH B . +D 2 HOH 31 91 91 HOH HOH B . +D 2 HOH 32 92 92 HOH HOH B . +D 2 HOH 33 94 94 HOH HOH B . +D 2 HOH 34 97 97 HOH HOH B . +D 2 HOH 35 99 99 HOH HOH B . +D 2 HOH 36 100 100 HOH HOH B . +D 2 HOH 37 103 103 HOH HOH B . +D 2 HOH 38 106 106 HOH HOH B . +D 2 HOH 39 107 107 HOH HOH B . +D 2 HOH 40 108 108 HOH HOH B . +D 2 HOH 41 111 111 HOH HOH B . +D 2 HOH 42 113 113 HOH HOH B . +D 2 HOH 43 116 116 HOH HOH B . +D 2 HOH 44 117 117 HOH HOH B . +# +_pdbx_struct_assembly.id 1 +_pdbx_struct_assembly.details author_defined_assembly +_pdbx_struct_assembly.method_details ? +_pdbx_struct_assembly.oligomeric_details dimeric +_pdbx_struct_assembly.oligomeric_count 2 +# +_pdbx_struct_assembly_gen.assembly_id 1 +_pdbx_struct_assembly_gen.oper_expression 1 +_pdbx_struct_assembly_gen.asym_id_list A,B,C,D +# +_pdbx_struct_oper_list.id 1 +_pdbx_struct_oper_list.type 'identity operation' +_pdbx_struct_oper_list.name 1_555 +_pdbx_struct_oper_list.symmetry_operation x,y,z +_pdbx_struct_oper_list.matrix[1][1] 1.0000000000 +_pdbx_struct_oper_list.matrix[1][2] 0.0000000000 +_pdbx_struct_oper_list.matrix[1][3] 0.0000000000 +_pdbx_struct_oper_list.vector[1] 0.0000000000 +_pdbx_struct_oper_list.matrix[2][1] 0.0000000000 +_pdbx_struct_oper_list.matrix[2][2] 1.0000000000 +_pdbx_struct_oper_list.matrix[2][3] 0.0000000000 +_pdbx_struct_oper_list.vector[2] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][1] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][2] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][3] 1.0000000000 +_pdbx_struct_oper_list.vector[3] 0.0000000000 +# +loop_ +_pdbx_audit_revision_history.ordinal +_pdbx_audit_revision_history.data_content_type +_pdbx_audit_revision_history.major_revision +_pdbx_audit_revision_history.minor_revision +_pdbx_audit_revision_history.revision_date +1 'Structure model' 1 0 1991-04-15 +2 'Structure model' 1 1 2008-05-22 +3 'Structure model' 1 2 2011-07-13 +4 'Structure model' 1 3 2018-04-18 +# +_pdbx_audit_revision_details.ordinal 1 +_pdbx_audit_revision_details.revision_ordinal 1 +_pdbx_audit_revision_details.data_content_type 'Structure model' +_pdbx_audit_revision_details.provider repository +_pdbx_audit_revision_details.type 'Initial release' +_pdbx_audit_revision_details.description ? +# +loop_ +_pdbx_audit_revision_group.ordinal +_pdbx_audit_revision_group.revision_ordinal +_pdbx_audit_revision_group.data_content_type +_pdbx_audit_revision_group.group +1 2 'Structure model' 'Version format compliance' +2 3 'Structure model' 'Version format compliance' +3 4 'Structure model' 'Data collection' +# +_pdbx_audit_revision_category.ordinal 1 +_pdbx_audit_revision_category.revision_ordinal 4 +_pdbx_audit_revision_category.data_content_type 'Structure model' +_pdbx_audit_revision_category.category diffrn_detector +# +_pdbx_audit_revision_item.ordinal 1 +_pdbx_audit_revision_item.revision_ordinal 4 +_pdbx_audit_revision_item.data_content_type 'Structure model' +_pdbx_audit_revision_item.item '_diffrn_detector.detector' +# +loop_ +_refine_B_iso.class +_refine_B_iso.details +_refine_B_iso.treatment +_refine_B_iso.pdbx_refine_id +'ALL ATOMS' TR isotropic 'X-RAY DIFFRACTION' +'ALL WATERS' TR isotropic 'X-RAY DIFFRACTION' +# +loop_ +_refine_occupancy.class +_refine_occupancy.treatment +_refine_occupancy.pdbx_refine_id +'ALL ATOMS' fix 'X-RAY DIFFRACTION' +'ALL WATERS' ref 'X-RAY DIFFRACTION' +# +_software.name NUCLSQ +_software.classification refinement +_software.version . +_software.citation_id ? +_software.pdbx_ordinal 1 +# +loop_ +_pdbx_validate_rmsd_bond.id +_pdbx_validate_rmsd_bond.PDB_model_num +_pdbx_validate_rmsd_bond.auth_atom_id_1 +_pdbx_validate_rmsd_bond.auth_asym_id_1 +_pdbx_validate_rmsd_bond.auth_comp_id_1 +_pdbx_validate_rmsd_bond.auth_seq_id_1 +_pdbx_validate_rmsd_bond.PDB_ins_code_1 +_pdbx_validate_rmsd_bond.label_alt_id_1 +_pdbx_validate_rmsd_bond.auth_atom_id_2 +_pdbx_validate_rmsd_bond.auth_asym_id_2 +_pdbx_validate_rmsd_bond.auth_comp_id_2 +_pdbx_validate_rmsd_bond.auth_seq_id_2 +_pdbx_validate_rmsd_bond.PDB_ins_code_2 +_pdbx_validate_rmsd_bond.label_alt_id_2 +_pdbx_validate_rmsd_bond.bond_value +_pdbx_validate_rmsd_bond.bond_target_value +_pdbx_validate_rmsd_bond.bond_deviation +_pdbx_validate_rmsd_bond.bond_standard_deviation +_pdbx_validate_rmsd_bond.linker_flag +1 1 P A U 4 ? ? "O5'" A U 4 ? ? 1.505 1.593 -0.088 0.010 N +2 1 P A A 5 ? ? "O5'" A A 5 ? ? 1.523 1.593 -0.070 0.010 N +3 1 "O3'" A A 7 ? ? P A U 8 ? ? 1.533 1.607 -0.074 0.012 Y +4 1 "O3'" A A 9 ? ? P A U 10 ? ? 1.487 1.607 -0.120 0.012 Y +5 1 P B U 20 ? ? "O5'" B U 20 ? ? 1.518 1.593 -0.075 0.010 N +6 1 P B A 27 ? ? "O5'" B A 27 ? ? 1.658 1.593 0.065 0.010 N +# +loop_ +_pdbx_validate_rmsd_angle.id +_pdbx_validate_rmsd_angle.PDB_model_num +_pdbx_validate_rmsd_angle.auth_atom_id_1 +_pdbx_validate_rmsd_angle.auth_asym_id_1 +_pdbx_validate_rmsd_angle.auth_comp_id_1 +_pdbx_validate_rmsd_angle.auth_seq_id_1 +_pdbx_validate_rmsd_angle.PDB_ins_code_1 +_pdbx_validate_rmsd_angle.label_alt_id_1 +_pdbx_validate_rmsd_angle.auth_atom_id_2 +_pdbx_validate_rmsd_angle.auth_asym_id_2 +_pdbx_validate_rmsd_angle.auth_comp_id_2 +_pdbx_validate_rmsd_angle.auth_seq_id_2 +_pdbx_validate_rmsd_angle.PDB_ins_code_2 +_pdbx_validate_rmsd_angle.label_alt_id_2 +_pdbx_validate_rmsd_angle.auth_atom_id_3 +_pdbx_validate_rmsd_angle.auth_asym_id_3 +_pdbx_validate_rmsd_angle.auth_comp_id_3 +_pdbx_validate_rmsd_angle.auth_seq_id_3 +_pdbx_validate_rmsd_angle.PDB_ins_code_3 +_pdbx_validate_rmsd_angle.label_alt_id_3 +_pdbx_validate_rmsd_angle.angle_value +_pdbx_validate_rmsd_angle.angle_target_value +_pdbx_validate_rmsd_angle.angle_deviation +_pdbx_validate_rmsd_angle.angle_standard_deviation +_pdbx_validate_rmsd_angle.linker_flag +1 1 "O4'" A U 1 ? ? "C1'" A U 1 ? ? N1 A U 1 ? ? 100.68 108.20 -7.52 0.80 N +2 1 C2 A U 1 ? ? N3 A U 1 ? ? C4 A U 1 ? ? 123.24 127.00 -3.76 0.60 N +3 1 N3 A U 1 ? ? C4 A U 1 ? ? C5 A U 1 ? ? 118.43 114.60 3.83 0.60 N +4 1 "O5'" A U 2 ? ? "C5'" A U 2 ? ? "C4'" A U 2 ? ? 104.44 109.40 -4.96 0.80 N +5 1 N3 A U 2 ? ? C4 A U 2 ? ? C5 A U 2 ? ? 119.68 114.60 5.08 0.60 N +6 1 N3 A U 2 ? ? C4 A U 2 ? ? O4 A U 2 ? ? 113.12 119.40 -6.28 0.70 N +7 1 "O5'" A A 3 ? ? P A A 3 ? ? OP1 A A 3 ? ? 121.60 110.70 10.90 1.20 N +8 1 N1 A A 3 ? ? C2 A A 3 ? ? N3 A A 3 ? ? 125.19 129.30 -4.11 0.50 N +9 1 P A U 4 ? ? "O5'" A U 4 ? ? "C5'" A U 4 ? ? 131.34 120.90 10.44 1.60 N +10 1 C2 A U 4 ? ? N3 A U 4 ? ? C4 A U 4 ? ? 123.20 127.00 -3.80 0.60 N +11 1 N3 A U 4 ? ? C4 A U 4 ? ? C5 A U 4 ? ? 118.49 114.60 3.89 0.60 N +12 1 P A A 5 ? ? "O5'" A A 5 ? ? "C5'" A A 5 ? ? 131.20 120.90 10.30 1.60 N +13 1 C5 A A 5 ? ? C6 A A 5 ? ? N1 A A 5 ? ? 114.45 117.70 -3.25 0.50 N +14 1 N1 A A 5 ? ? C6 A A 5 ? ? N6 A A 5 ? ? 123.90 118.60 5.30 0.60 N +15 1 C2 A U 6 ? ? N3 A U 6 ? ? C4 A U 6 ? ? 122.63 127.00 -4.37 0.60 N +16 1 N3 A U 6 ? ? C4 A U 6 ? ? C5 A U 6 ? ? 119.52 114.60 4.92 0.60 N +17 1 N3 A U 6 ? ? C4 A U 6 ? ? O4 A U 6 ? ? 114.27 119.40 -5.13 0.70 N +18 1 "O5'" A A 7 ? ? P A A 7 ? ? OP2 A A 7 ? ? 122.00 110.70 11.30 1.20 N +19 1 "O5'" A A 7 ? ? "C5'" A A 7 ? ? "C4'" A A 7 ? ? 103.68 109.40 -5.72 0.80 N +20 1 P A A 7 ? ? "O5'" A A 7 ? ? "C5'" A A 7 ? ? 105.55 120.90 -15.35 1.60 N +21 1 N1 A A 7 ? ? C2 A A 7 ? ? N3 A A 7 ? ? 125.85 129.30 -3.45 0.50 N +22 1 "O5'" A U 8 ? ? "C5'" A U 8 ? ? "C4'" A U 8 ? ? 101.32 109.40 -8.08 0.80 N +23 1 C2 A U 8 ? ? N3 A U 8 ? ? C4 A U 8 ? ? 123.28 127.00 -3.72 0.60 N +24 1 N3 A U 8 ? ? C4 A U 8 ? ? C5 A U 8 ? ? 118.23 114.60 3.63 0.60 N +25 1 C5 A U 8 ? ? C4 A U 8 ? ? O4 A U 8 ? ? 122.06 125.90 -3.84 0.60 N +26 1 "C3'" A U 8 ? ? "O3'" A U 8 ? ? P A A 9 ? ? 107.90 119.70 -11.80 1.20 Y +27 1 "O5'" A A 9 ? ? "C5'" A A 9 ? ? "C4'" A A 9 ? ? 101.43 109.40 -7.97 0.80 N +28 1 "O4'" A A 9 ? ? "C1'" A A 9 ? ? N9 A A 9 ? ? 113.61 108.50 5.11 0.70 N +29 1 C6 A A 9 ? ? N1 A A 9 ? ? C2 A A 9 ? ? 122.38 118.60 3.78 0.60 N +30 1 N1 A A 9 ? ? C2 A A 9 ? ? N3 A A 9 ? ? 125.48 129.30 -3.82 0.50 N +31 1 C5 A A 9 ? ? C6 A A 9 ? ? N1 A A 9 ? ? 114.37 117.70 -3.33 0.50 N +32 1 "C3'" A A 9 ? ? "O3'" A A 9 ? ? P A U 10 ? ? 129.40 119.70 9.70 1.20 Y +33 1 "O3'" A A 9 ? ? P A U 10 ? ? OP1 A U 10 ? ? 121.24 110.50 10.74 1.10 Y +34 1 OP1 A U 10 ? ? P A U 10 ? ? OP2 A U 10 ? ? 106.58 119.60 -13.02 1.50 N +35 1 N3 A U 10 ? ? C4 A U 10 ? ? C5 A U 10 ? ? 119.72 114.60 5.12 0.60 N +36 1 C4 A U 10 ? ? C5 A U 10 ? ? C6 A U 10 ? ? 115.59 119.70 -4.11 0.60 N +37 1 C5 A U 10 ? ? C4 A U 10 ? ? O4 A U 10 ? ? 121.16 125.90 -4.74 0.60 N +38 1 "O5'" A A 11 ? ? "C5'" A A 11 ? ? "C4'" A A 11 ? ? 96.97 109.40 -12.43 0.80 N +39 1 P A A 11 ? ? "O5'" A A 11 ? ? "C5'" A A 11 ? ? 130.98 120.90 10.08 1.60 N +40 1 "C5'" A A 11 ? ? "C4'" A A 11 ? ? "O4'" A A 11 ? ? 100.75 109.10 -8.35 1.20 N +41 1 C5 A A 11 ? ? C6 A A 11 ? ? N1 A A 11 ? ? 114.43 117.70 -3.27 0.50 N +42 1 C8 A A 11 ? ? N9 A A 11 ? ? C4 A A 11 ? ? 108.35 105.80 2.55 0.40 N +43 1 N1 A A 11 ? ? C6 A A 11 ? ? N6 A A 11 ? ? 122.93 118.60 4.33 0.60 N +44 1 "O5'" A U 12 ? ? "C5'" A U 12 ? ? "C4'" A U 12 ? ? 103.93 109.40 -5.47 0.80 N +45 1 "O4'" A U 12 ? ? "C1'" A U 12 ? ? N1 A U 12 ? ? 112.72 108.50 4.22 0.70 N +46 1 N3 A U 12 ? ? C4 A U 12 ? ? C5 A U 12 ? ? 118.68 114.60 4.08 0.60 N +47 1 N1 A U 12 ? ? C2 A U 12 ? ? O2 A U 12 ? ? 117.17 122.80 -5.63 0.70 N +48 1 C5 A U 12 ? ? C4 A U 12 ? ? O4 A U 12 ? ? 121.64 125.90 -4.26 0.60 N +49 1 C6 A A 13 ? ? N1 A A 13 ? ? C2 A A 13 ? ? 123.15 118.60 4.55 0.60 N +50 1 N1 A A 13 ? ? C2 A A 13 ? ? N3 A A 13 ? ? 125.12 129.30 -4.18 0.50 N +51 1 C5 A A 13 ? ? C6 A A 13 ? ? N1 A A 13 ? ? 114.14 117.70 -3.56 0.50 N +52 1 N1 A A 14 ? ? C2 A A 14 ? ? N3 A A 14 ? ? 125.16 129.30 -4.14 0.50 N +53 1 C2 A A 14 ? ? N3 A A 14 ? ? C4 A A 14 ? ? 114.17 110.60 3.57 0.50 N +54 1 C2 B U 15 ? ? N3 B U 15 ? ? C4 B U 15 ? ? 123.12 127.00 -3.88 0.60 N +55 1 N3 B U 15 ? ? C4 B U 15 ? ? C5 B U 15 ? ? 119.24 114.60 4.64 0.60 N +56 1 C5 B U 15 ? ? C4 B U 15 ? ? O4 B U 15 ? ? 121.73 125.90 -4.17 0.60 N +57 1 "O5'" B U 16 ? ? P B U 16 ? ? OP1 B U 16 ? ? 121.93 110.70 11.23 1.20 N +58 1 N3 B U 16 ? ? C4 B U 16 ? ? C5 B U 16 ? ? 118.94 114.60 4.34 0.60 N +59 1 N3 B U 16 ? ? C4 B U 16 ? ? O4 B U 16 ? ? 114.20 119.40 -5.20 0.70 N +60 1 "C3'" B U 16 ? ? "O3'" B U 16 ? ? P B A 17 ? ? 107.88 119.70 -11.82 1.20 Y +61 1 "O5'" B A 17 ? ? "C5'" B A 17 ? ? "C4'" B A 17 ? ? 104.41 109.40 -4.99 0.80 N +62 1 N3 B U 18 ? ? C4 B U 18 ? ? C5 B U 18 ? ? 118.74 114.60 4.14 0.60 N +63 1 N3 B U 18 ? ? C4 B U 18 ? ? O4 B U 18 ? ? 113.98 119.40 -5.42 0.70 N +64 1 "O5'" B A 19 ? ? "C5'" B A 19 ? ? "C4'" B A 19 ? ? 104.49 109.40 -4.91 0.80 N +65 1 "O4'" B A 19 ? ? "C1'" B A 19 ? ? N9 B A 19 ? ? 114.73 108.50 6.23 0.70 N +66 1 C6 B A 19 ? ? N1 B A 19 ? ? C2 B A 19 ? ? 124.33 118.60 5.73 0.60 N +67 1 N1 B A 19 ? ? C2 B A 19 ? ? N3 B A 19 ? ? 124.22 129.30 -5.08 0.50 N +68 1 C5 B A 19 ? ? C6 B A 19 ? ? N1 B A 19 ? ? 113.55 117.70 -4.15 0.50 N +69 1 "C3'" B A 19 ? ? "O3'" B A 19 ? ? P B U 20 ? ? 130.45 119.70 10.75 1.20 Y +70 1 "O5'" B U 20 ? ? P B U 20 ? ? OP1 B U 20 ? ? 118.18 110.70 7.48 1.20 N +71 1 P B U 20 ? ? "O5'" B U 20 ? ? "C5'" B U 20 ? ? 137.98 120.90 17.08 1.60 N +72 1 N3 B U 20 ? ? C4 B U 20 ? ? C5 B U 20 ? ? 118.32 114.60 3.72 0.60 N +73 1 N3 B U 20 ? ? C4 B U 20 ? ? O4 B U 20 ? ? 113.56 119.40 -5.84 0.70 N +74 1 "O5'" B A 21 ? ? P B A 21 ? ? OP1 B A 21 ? ? 122.59 110.70 11.89 1.20 N +75 1 N1 B A 21 ? ? C2 B A 21 ? ? N3 B A 21 ? ? 124.93 129.30 -4.37 0.50 N +76 1 "O3'" B A 21 ? ? P B U 22 ? ? OP2 B U 22 ? ? 121.25 110.50 10.75 1.10 Y +77 1 "O5'" B U 22 ? ? "C5'" B U 22 ? ? "C4'" B U 22 ? ? 99.65 109.40 -9.75 0.80 N +78 1 P B U 22 ? ? "O5'" B U 22 ? ? "C5'" B U 22 ? ? 103.74 120.90 -17.16 1.60 N +79 1 N1 B U 22 ? ? C2 B U 22 ? ? N3 B U 22 ? ? 119.69 114.90 4.79 0.60 N +80 1 C2 B U 22 ? ? N3 B U 22 ? ? C4 B U 22 ? ? 122.70 127.00 -4.30 0.60 N +81 1 N1 B U 22 ? ? C2 B U 22 ? ? O2 B U 22 ? ? 116.77 122.80 -6.03 0.70 N +82 1 "C3'" B U 22 ? ? "O3'" B U 22 ? ? P B A 23 ? ? 108.38 119.70 -11.32 1.20 Y +83 1 "O5'" B A 23 ? ? "C5'" B A 23 ? ? "C4'" B A 23 ? ? 103.21 109.40 -6.19 0.80 N +84 1 N9 B A 23 ? ? "C1'" B A 23 ? ? "C2'" B A 23 ? ? 105.37 112.00 -6.63 1.10 N +85 1 "O4'" B A 23 ? ? "C1'" B A 23 ? ? N9 B A 23 ? ? 114.78 108.50 6.28 0.70 N +86 1 C6 B A 23 ? ? N1 B A 23 ? ? C2 B A 23 ? ? 124.06 118.60 5.46 0.60 N +87 1 N1 B A 23 ? ? C2 B A 23 ? ? N3 B A 23 ? ? 125.66 129.30 -3.64 0.50 N +88 1 C5 B A 23 ? ? C6 B A 23 ? ? N1 B A 23 ? ? 112.41 117.70 -5.29 0.50 N +89 1 N1 B A 23 ? ? C6 B A 23 ? ? N6 B A 23 ? ? 123.43 118.60 4.83 0.60 N +90 1 "C3'" B A 23 ? ? "O3'" B A 23 ? ? P B U 24 ? ? 129.12 119.70 9.42 1.20 Y +91 1 "O5'" B U 24 ? ? P B U 24 ? ? OP1 B U 24 ? ? 118.38 110.70 7.68 1.20 N +92 1 C4 B U 24 ? ? C5 B U 24 ? ? C6 B U 24 ? ? 115.24 119.70 -4.46 0.60 N +93 1 C5 B U 24 ? ? C6 B U 24 ? ? N1 B U 24 ? ? 127.00 122.70 4.30 0.50 N +94 1 N3 B U 24 ? ? C4 B U 24 ? ? O4 B U 24 ? ? 114.62 119.40 -4.78 0.70 N +95 1 OP1 B A 25 ? ? P B A 25 ? ? OP2 B A 25 ? ? 110.36 119.60 -9.24 1.50 N +96 1 "O5'" B A 25 ? ? P B A 25 ? ? OP2 B A 25 ? ? 123.00 110.70 12.30 1.20 N +97 1 "O5'" B A 25 ? ? "C5'" B A 25 ? ? "C4'" B A 25 ? ? 102.60 109.40 -6.80 0.80 N +98 1 "O4'" B A 25 ? ? "C1'" B A 25 ? ? N9 B A 25 ? ? 112.80 108.50 4.30 0.70 N +99 1 C6 B A 25 ? ? N1 B A 25 ? ? C2 B A 25 ? ? 122.46 118.60 3.86 0.60 N +100 1 N1 B A 25 ? ? C2 B A 25 ? ? N3 B A 25 ? ? 125.63 129.30 -3.67 0.50 N +101 1 C5 B A 25 ? ? C6 B A 25 ? ? N1 B A 25 ? ? 114.21 117.70 -3.49 0.50 N +102 1 OP1 B U 26 ? ? P B U 26 ? ? OP2 B U 26 ? ? 106.42 119.60 -13.18 1.50 N +103 1 "O5'" B U 26 ? ? P B U 26 ? ? OP1 B U 26 ? ? 118.95 110.70 8.25 1.20 N +104 1 N1 B U 26 ? ? C2 B U 26 ? ? O2 B U 26 ? ? 118.20 122.80 -4.60 0.70 N +105 1 C5 B U 26 ? ? C4 B U 26 ? ? O4 B U 26 ? ? 120.83 125.90 -5.07 0.60 N +106 1 "O3'" B U 26 ? ? P B A 27 ? ? "O5'" B A 27 ? ? 92.03 104.00 -11.97 1.90 Y +107 1 "O3'" B U 26 ? ? P B A 27 ? ? OP2 B A 27 ? ? 122.73 110.50 12.23 1.10 Y +108 1 "O3'" B A 27 ? ? P B A 28 ? ? OP1 B A 28 ? ? 91.52 105.20 -13.68 2.20 Y +109 1 "O5'" B A 28 ? ? P B A 28 ? ? OP2 B A 28 ? ? 120.02 110.70 9.32 1.20 N +110 1 P B A 28 ? ? "O5'" B A 28 ? ? "C5'" B A 28 ? ? 130.97 120.90 10.07 1.60 N +111 1 C6 B A 28 ? ? N1 B A 28 ? ? C2 B A 28 ? ? 122.91 118.60 4.31 0.60 N +112 1 N1 B A 28 ? ? C2 B A 28 ? ? N3 B A 28 ? ? 125.35 129.30 -3.95 0.50 N +113 1 C5 B A 28 ? ? C6 B A 28 ? ? N1 B A 28 ? ? 114.12 117.70 -3.58 0.50 N +# +loop_ +_ndb_struct_conf_na.entry_id +_ndb_struct_conf_na.feature +1RNA 'double helix' +1RNA 'a-form double helix' +# +loop_ +_ndb_struct_na_base_pair.model_number +_ndb_struct_na_base_pair.i_label_asym_id +_ndb_struct_na_base_pair.i_label_comp_id +_ndb_struct_na_base_pair.i_label_seq_id +_ndb_struct_na_base_pair.i_symmetry +_ndb_struct_na_base_pair.j_label_asym_id +_ndb_struct_na_base_pair.j_label_comp_id +_ndb_struct_na_base_pair.j_label_seq_id +_ndb_struct_na_base_pair.j_symmetry +_ndb_struct_na_base_pair.shear +_ndb_struct_na_base_pair.stretch +_ndb_struct_na_base_pair.stagger +_ndb_struct_na_base_pair.buckle +_ndb_struct_na_base_pair.propeller +_ndb_struct_na_base_pair.opening +_ndb_struct_na_base_pair.pair_number +_ndb_struct_na_base_pair.pair_name +_ndb_struct_na_base_pair.i_auth_asym_id +_ndb_struct_na_base_pair.i_auth_seq_id +_ndb_struct_na_base_pair.i_PDB_ins_code +_ndb_struct_na_base_pair.j_auth_asym_id +_ndb_struct_na_base_pair.j_auth_seq_id +_ndb_struct_na_base_pair.j_PDB_ins_code +_ndb_struct_na_base_pair.hbond_type_28 +_ndb_struct_na_base_pair.hbond_type_12 +1 A U 1 1_555 B A 14 1_555 -0.049 -0.122 0.012 -4.896 -28.802 -0.602 1 A_U1:A28_B A 1 ? B 28 ? 20 1 +1 A U 2 1_555 B A 13 1_555 0.388 -0.183 0.126 7.500 -15.965 0.653 2 A_U2:A27_B A 2 ? B 27 ? 20 1 +1 A A 3 1_555 B U 12 1_555 0.134 -0.111 0.149 -3.378 -17.650 -3.062 3 A_A3:U26_B A 3 ? B 26 ? 20 1 +1 A U 4 1_555 B A 11 1_555 0.265 -0.169 -0.333 10.739 -20.033 3.454 4 A_U4:A25_B A 4 ? B 25 ? 20 1 +1 A A 5 1_555 B U 10 1_555 -0.719 -0.343 0.349 -1.517 -16.449 0.801 5 A_A5:U24_B A 5 ? B 24 ? 20 1 +1 A U 6 1_555 B A 9 1_555 0.437 -0.242 -0.025 -0.198 -18.752 2.017 6 A_U6:A23_B A 6 ? B 23 ? 20 1 +1 A A 7 1_555 B U 8 1_555 0.075 -0.108 0.137 0.213 -18.580 -1.161 7 A_A7:U22_B A 7 ? B 22 ? 20 1 +1 A U 8 1_555 B A 7 1_555 -0.278 -0.002 -0.289 5.123 -18.947 -3.059 8 A_U8:A21_B A 8 ? B 21 ? 20 1 +1 A A 9 1_555 B U 6 1_555 -0.489 -0.210 0.141 1.280 -23.694 1.358 9 A_A9:U20_B A 9 ? B 20 ? 20 1 +1 A U 10 1_555 B A 5 1_555 0.047 -0.156 -0.006 0.859 -17.326 -0.261 10 A_U10:A19_B A 10 ? B 19 ? 20 1 +1 A A 11 1_555 B U 4 1_555 -0.780 -0.309 -0.048 -3.703 -15.985 0.298 11 A_A11:U18_B A 11 ? B 18 ? 20 1 +1 A U 12 1_555 B A 3 1_555 0.033 -0.094 0.070 3.776 -20.801 -4.071 12 A_U12:A17_B A 12 ? B 17 ? 20 1 +1 A A 13 1_555 B U 2 1_555 -0.368 -0.180 -0.402 -8.713 -21.687 4.344 13 A_A13:U16_B A 13 ? B 16 ? 20 1 +1 A A 14 1_555 B U 1 1_555 0.264 -0.107 0.777 10.566 -15.067 -5.718 14 A_A14:U15_B A 14 ? B 15 ? 20 1 +# +loop_ +_ndb_struct_na_base_pair_step.model_number +_ndb_struct_na_base_pair_step.i_label_asym_id_1 +_ndb_struct_na_base_pair_step.i_label_comp_id_1 +_ndb_struct_na_base_pair_step.i_label_seq_id_1 +_ndb_struct_na_base_pair_step.i_symmetry_1 +_ndb_struct_na_base_pair_step.j_label_asym_id_1 +_ndb_struct_na_base_pair_step.j_label_comp_id_1 +_ndb_struct_na_base_pair_step.j_label_seq_id_1 +_ndb_struct_na_base_pair_step.j_symmetry_1 +_ndb_struct_na_base_pair_step.i_label_asym_id_2 +_ndb_struct_na_base_pair_step.i_label_comp_id_2 +_ndb_struct_na_base_pair_step.i_label_seq_id_2 +_ndb_struct_na_base_pair_step.i_symmetry_2 +_ndb_struct_na_base_pair_step.j_label_asym_id_2 +_ndb_struct_na_base_pair_step.j_label_comp_id_2 +_ndb_struct_na_base_pair_step.j_label_seq_id_2 +_ndb_struct_na_base_pair_step.j_symmetry_2 +_ndb_struct_na_base_pair_step.shift +_ndb_struct_na_base_pair_step.slide +_ndb_struct_na_base_pair_step.rise +_ndb_struct_na_base_pair_step.tilt +_ndb_struct_na_base_pair_step.roll +_ndb_struct_na_base_pair_step.twist +_ndb_struct_na_base_pair_step.x_displacement +_ndb_struct_na_base_pair_step.y_displacement +_ndb_struct_na_base_pair_step.helical_rise +_ndb_struct_na_base_pair_step.inclination +_ndb_struct_na_base_pair_step.tip +_ndb_struct_na_base_pair_step.helical_twist +_ndb_struct_na_base_pair_step.step_number +_ndb_struct_na_base_pair_step.step_name +_ndb_struct_na_base_pair_step.i_auth_asym_id_1 +_ndb_struct_na_base_pair_step.i_auth_seq_id_1 +_ndb_struct_na_base_pair_step.i_PDB_ins_code_1 +_ndb_struct_na_base_pair_step.j_auth_asym_id_1 +_ndb_struct_na_base_pair_step.j_auth_seq_id_1 +_ndb_struct_na_base_pair_step.j_PDB_ins_code_1 +_ndb_struct_na_base_pair_step.i_auth_asym_id_2 +_ndb_struct_na_base_pair_step.i_auth_seq_id_2 +_ndb_struct_na_base_pair_step.i_PDB_ins_code_2 +_ndb_struct_na_base_pair_step.j_auth_asym_id_2 +_ndb_struct_na_base_pair_step.j_auth_seq_id_2 +_ndb_struct_na_base_pair_step.j_PDB_ins_code_2 +1 A U 1 1_555 B A 14 1_555 A U 2 1_555 B A 13 1_555 -0.328 -0.569 3.092 -5.485 4.824 34.386 -1.622 -0.229 3.003 8.047 9.149 +35.131 1 AA_U1U2:A27A28_BB A 1 ? B 28 ? A 2 ? B 27 ? +1 A U 2 1_555 B A 13 1_555 A A 3 1_555 B U 12 1_555 -0.339 -1.320 3.517 -2.566 12.709 31.406 -4.317 0.167 2.807 22.324 4.507 +33.915 2 AA_U2A3:U26A27_BB A 2 ? B 27 ? A 3 ? B 26 ? +1 A A 3 1_555 B U 12 1_555 A U 4 1_555 B A 11 1_555 0.561 -1.172 2.914 5.339 1.655 28.943 -2.620 -0.081 2.898 3.274 -10.558 +29.466 3 AA_A3U4:A25U26_BB A 3 ? B 26 ? A 4 ? B 25 ? +1 A U 4 1_555 B A 11 1_555 A A 5 1_555 B U 10 1_555 -0.039 -1.362 3.500 -5.623 13.083 29.999 -4.571 -0.870 2.657 23.671 10.173 +33.137 4 AA_U4A5:U24A25_BB A 4 ? B 25 ? A 5 ? B 24 ? +1 A A 5 1_555 B U 10 1_555 A U 6 1_555 B A 9 1_555 -0.232 -1.201 3.267 1.463 6.296 37.676 -2.603 0.532 3.024 9.662 -2.244 +38.207 5 AA_A5U6:A23U24_BB A 5 ? B 24 ? A 6 ? B 23 ? +1 A U 6 1_555 B A 9 1_555 A A 7 1_555 B U 8 1_555 -0.203 -1.466 3.168 0.056 10.393 28.505 -4.677 0.398 2.491 20.274 -0.110 +30.304 6 AA_U6A7:U22A23_BB A 6 ? B 23 ? A 7 ? B 22 ? +1 A A 7 1_555 B U 8 1_555 A U 8 1_555 B A 7 1_555 -0.243 -1.272 3.206 1.542 13.715 29.393 -4.447 0.680 2.378 25.343 -2.849 +32.407 7 AA_A7U8:A21U22_BB A 7 ? B 22 ? A 8 ? B 21 ? +1 A U 8 1_555 B A 7 1_555 A A 9 1_555 B U 6 1_555 0.251 -1.328 3.411 -3.519 16.438 28.909 -4.881 -0.988 2.301 29.945 6.410 +33.350 8 AA_U8A9:U20A21_BB A 8 ? B 21 ? A 9 ? B 20 ? +1 A A 9 1_555 B U 6 1_555 A U 10 1_555 B A 5 1_555 -0.044 -1.067 3.337 -0.540 10.533 36.121 -2.998 -0.001 2.923 16.558 0.849 +37.580 9 AA_A9U10:A19U20_BB A 9 ? B 20 ? A 10 ? B 19 ? +1 A U 10 1_555 B A 5 1_555 A A 11 1_555 B U 4 1_555 0.899 -1.407 3.377 3.020 14.066 20.748 -7.032 -1.243 2.118 34.245 -7.352 +25.203 10 AA_U10A11:U18A19_BB A 10 ? B 19 ? A 11 ? B 18 ? +1 A A 11 1_555 B U 4 1_555 A U 12 1_555 B A 3 1_555 -0.472 -1.356 3.109 -1.013 3.472 34.636 -2.759 0.645 2.975 5.812 1.695 +34.819 11 AA_A11U12:A17U18_BB A 11 ? B 18 ? A 12 ? B 17 ? +1 A U 12 1_555 B A 3 1_555 A A 13 1_555 B U 2 1_555 0.146 -1.503 3.476 0.168 14.771 35.182 -4.137 -0.202 2.657 23.213 -0.264 +38.067 12 AA_U12A13:U16A17_BB A 12 ? B 17 ? A 13 ? B 16 ? +1 A A 13 1_555 B U 2 1_555 A A 14 1_555 B U 1 1_555 -0.063 -1.188 2.662 -6.607 3.949 35.936 -2.315 -0.620 2.494 6.312 10.559 +36.725 13 AA_A13A14:U15U16_BB A 13 ? B 16 ? A 14 ? B 15 ? +# +_pdbx_entity_nonpoly.entity_id 2 +_pdbx_entity_nonpoly.name water +_pdbx_entity_nonpoly.comp_id HOH +# diff --git a/testing/data/1rx1.pdb b/testing/data/1rx1.pdb new file mode 100644 index 000000000..971391fa6 --- /dev/null +++ b/testing/data/1rx1.pdb @@ -0,0 +1,1878 @@ +HEADER OXIDOREDUCTASE 19-SEP-96 1RX1 +TITLE DIHYDROFOLATE REDUCTASE (E.C.1.5.1.3) COMPLEXED WITH +TITLE 2 NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE (REDUCED FORM) +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE; +COMPND 3 CHAIN: A; +COMPND 4 SYNONYM: DHFR; +COMPND 5 EC: 1.5.1.3; +COMPND 6 ENGINEERED: YES +SOURCE MOL_ID: 1; +SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; +SOURCE 3 ORGANISM_TAXID: 562; +SOURCE 4 STRAIN: RT500; +SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; +SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; +SOURCE 7 EXPRESSION_SYSTEM_PLASMID: PRWA-1 +KEYWDS OXIDOREDUCTASE, NADP, TRIMETHOPRIM RESISTANCE, METHOTREXATE +KEYWDS 2 RESISTANCE, ONE-CARBON METABOLISM +EXPDTA X-RAY DIFFRACTION +AUTHOR M.R.SAWAYA +REVDAT 2 24-FEB-09 1RX1 1 VERSN +REVDAT 1 11-JAN-97 1RX1 0 +JRNL AUTH M.R.SAWAYA,J.KRAUT +JRNL TITL LOOP AND SUBDOMAIN MOVEMENTS IN THE MECHANISM OF +JRNL TITL 2 ESCHERICHIA COLI DIHYDROFOLATE REDUCTASE: +JRNL TITL 3 CRYSTALLOGRAPHIC EVIDENCE. +JRNL REF BIOCHEMISTRY V. 36 586 1997 +JRNL REFN ISSN 0006-2960 +JRNL PMID 9012674 +JRNL DOI 10.1021/BI962337C +REMARK 1 +REMARK 1 REFERENCE 1 +REMARK 1 AUTH V.M.REYES,M.R.SAWAYA,K.A.BROWN,J.KRAUT +REMARK 1 TITL ISOMORPHOUS CRYSTAL STRUCTURES OF ESCHERICHIA COLI +REMARK 1 TITL 2 DIHYDROFOLATE REDUCTASE COMPLEXED WITH FOLATE, +REMARK 1 TITL 3 5-DEAZAFOLATE, AND 5,10-DIDEAZATETRAHYDROFOLATE: +REMARK 1 TITL 4 MECHANISTIC IMPLICATIONS +REMARK 1 REF BIOCHEMISTRY V. 34 2710 1995 +REMARK 1 REFN ISSN 0006-2960 +REMARK 1 REFERENCE 2 +REMARK 1 AUTH C.BYSTROFF,J.KRAUT +REMARK 1 TITL CRYSTAL STRUCTURE OF UNLIGANDED ESCHERICHIA COLI +REMARK 1 TITL 2 DIHYDROFOLATE REDUCTASE. LIGAND-INDUCED +REMARK 1 TITL 3 CONFORMATIONAL CHANGES AND COOPERATIVITY IN BINDING +REMARK 1 REF BIOCHEMISTRY V. 30 2227 1991 +REMARK 1 REFN ISSN 0006-2960 +REMARK 1 REFERENCE 3 +REMARK 1 AUTH C.BYSTROFF,S.J.OATLEY,J.KRAUT +REMARK 1 TITL CRYSTAL STRUCTURES OF ESCHERICHIA COLI +REMARK 1 TITL 2 DIHYDROFOLATE REDUCTASE: THE NADP+ HOLOENZYME AND +REMARK 1 TITL 3 THE FOLATE.NADP+ TERNARY COMPLEX. SUBSTRATE +REMARK 1 TITL 4 BINDING AND A MODEL FOR THE TRANSITION STATE +REMARK 1 REF BIOCHEMISTRY V. 29 3263 1990 +REMARK 1 REFN ISSN 0006-2960 +REMARK 2 +REMARK 2 RESOLUTION. 2.00 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : TNT V. 5-D +REMARK 3 AUTHORS : TRONRUD,TEN EYCK,MATTHEWS +REMARK 3 +REMARK 3 DATA USED IN REFINEMENT. +REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 20.00 +REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 +REMARK 3 COMPLETENESS FOR RANGE (%) : 93.0 +REMARK 3 NUMBER OF REFLECTIONS : 11692 +REMARK 3 +REMARK 3 USING DATA ABOVE SIGMA CUTOFF. +REMARK 3 CROSS-VALIDATION METHOD : NULL +REMARK 3 FREE R VALUE TEST SET SELECTION : NULL +REMARK 3 R VALUE (WORKING + TEST SET) : NULL +REMARK 3 R VALUE (WORKING SET) : 0.180 +REMARK 3 FREE R VALUE : NULL +REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL +REMARK 3 FREE R VALUE TEST SET COUNT : NULL +REMARK 3 +REMARK 3 USING ALL DATA, NO SIGMA CUTOFF. +REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL +REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : 0.1800 +REMARK 3 FREE R VALUE (NO CUTOFF) : NULL +REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL +REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL +REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL +REMARK 3 +REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. +REMARK 3 PROTEIN ATOMS : 1268 +REMARK 3 NUCLEIC ACID ATOMS : 0 +REMARK 3 HETEROGEN ATOMS : 49 +REMARK 3 SOLVENT ATOMS : 118 +REMARK 3 +REMARK 3 WILSON B VALUE (FROM FCALC, A**2) : NULL +REMARK 3 +REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. RMS WEIGHT COUNT +REMARK 3 BOND LENGTHS (A) : 0.019 ; 0.020 ; 1354 +REMARK 3 BOND ANGLES (DEGREES) : 3.000 ; 3.000 ; 1841 +REMARK 3 TORSION ANGLES (DEGREES) : 24.200; NULL ; 769 +REMARK 3 PSEUDOROTATION ANGLES (DEGREES) : NULL ; NULL ; NULL +REMARK 3 TRIGONAL CARBON PLANES (A) : 0.019 ; 0.020 ; 37 +REMARK 3 GENERAL PLANES (A) : 0.007 ; 0.020 ; 189 +REMARK 3 ISOTROPIC THERMAL FACTORS (A**2) : 5.700 ; NULL ; 1354 +REMARK 3 NON-BONDED CONTACTS (A) : 0.022 ; 0.100 ; 36 +REMARK 3 +REMARK 3 INCORRECT CHIRAL-CENTERS (COUNT) : NULL +REMARK 3 +REMARK 3 BULK SOLVENT MODELING. +REMARK 3 METHOD USED : MOEWS AND KRETSINGER +REMARK 3 KSOL : 0.94 +REMARK 3 BSOL : 295.90 +REMARK 3 +REMARK 3 RESTRAINT LIBRARIES. +REMARK 3 STEREOCHEMISTRY : TNT +REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS : TNT +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: NULL +REMARK 4 +REMARK 4 1RX1 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : 27-JUL-96 +REMARK 200 TEMPERATURE (KELVIN) : 293 +REMARK 200 PH : 8.0 +REMARK 200 NUMBER OF CRYSTALS USED : 1 +REMARK 200 +REMARK 200 SYNCHROTRON (Y/N) : N +REMARK 200 RADIATION SOURCE : ROTATING ANODE +REMARK 200 BEAMLINE : NULL +REMARK 200 X-RAY GENERATOR MODEL : RIGAKU +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M +REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418 +REMARK 200 MONOCHROMATOR : GRAPHITE(002) +REMARK 200 OPTICS : NULL +REMARK 200 +REMARK 200 DETECTOR TYPE : AREA DETECTOR +REMARK 200 DETECTOR MANUFACTURER : XUONG-HAMLIN MULTIWIRE +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : UCSD +REMARK 200 DATA SCALING SOFTWARE : UCSD +REMARK 200 +REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 11692 +REMARK 200 RESOLUTION RANGE HIGH (A) : 2.000 +REMARK 200 RESOLUTION RANGE LOW (A) : 100.000 +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL +REMARK 200 +REMARK 200 OVERALL. +REMARK 200 COMPLETENESS FOR RANGE (%) : 93.0 +REMARK 200 DATA REDUNDANCY : 3.200 +REMARK 200 R MERGE (I) : NULL +REMARK 200 R SYM (I) : 0.12900 +REMARK 200 FOR THE DATA SET : NULL +REMARK 200 +REMARK 200 IN THE HIGHEST RESOLUTION SHELL. +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.00 +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.07 +REMARK 200 COMPLETENESS FOR SHELL (%) : 86.3 +REMARK 200 DATA REDUNDANCY IN SHELL : 1.80 +REMARK 200 R MERGE FOR SHELL (I) : NULL +REMARK 200 R SYM FOR SHELL (I) : 0.18700 +REMARK 200 FOR SHELL : NULL +REMARK 200 +REMARK 200 DIFFRACTION PROTOCOL: NULL +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: DIFFERENCE FOURIER +REMARK 200 SOFTWARE USED: TNT +REMARK 200 STARTING MODEL: DHFR-FOLATE-NADP COMPLEX +REMARK 200 +REMARK 200 REMARK: NULL +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): 42.80 +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.15 +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: PH 8.0 +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21 +REMARK 290 +REMARK 290 SYMOP SYMMETRY +REMARK 290 NNNMMM OPERATOR +REMARK 290 1555 X,Y,Z +REMARK 290 2555 -X+1/2,-Y,Z+1/2 +REMARK 290 3555 -X,Y+1/2,-Z+1/2 +REMARK 290 4555 X+1/2,-Y+1/2,-Z +REMARK 290 +REMARK 290 WHERE NNN -> OPERATOR NUMBER +REMARK 290 MMM -> TRANSLATION VECTOR +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS +REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM +REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY +REMARK 290 RELATED MOLECULES. +REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 17.22750 +REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 49.35050 +REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 22.68500 +REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 49.35050 +REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 17.22750 +REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 22.68500 +REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 +REMARK 290 REMARK: NULL +REMARK 300 +REMARK 300 BIOMOLECULE: 1 +REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM +REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN +REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON +REMARK 300 BURIED SURFACE AREA. +REMARK 350 +REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN +REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE +REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS +REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND +REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. +REMARK 350 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS +REMARK 500 +REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES +REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE +REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) +REMARK 500 +REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 +REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 +REMARK 500 +REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION +REMARK 500 GLU A 17 CD GLU A 17 OE2 0.068 +REMARK 500 GLU A 48 CD GLU A 48 OE2 0.071 +REMARK 500 GLU A 118 CD GLU A 118 OE1 0.080 +REMARK 500 GLU A 129 CD GLU A 129 OE2 0.085 +REMARK 500 GLU A 154 CD GLU A 154 OE1 0.070 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: COVALENT BOND ANGLES +REMARK 500 +REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES +REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE +REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) +REMARK 500 +REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 +REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 +REMARK 500 +REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 +REMARK 500 ASP A 11 CB - CG - OD2 ANGL. DEV. = -5.6 DEGREES +REMARK 500 ARG A 12 NE - CZ - NH1 ANGL. DEV. = 5.2 DEGREES +REMARK 500 ARG A 12 NE - CZ - NH2 ANGL. DEV. = -5.3 DEGREES +REMARK 500 LEU A 24 CB - CG - CD1 ANGL. DEV. = -11.1 DEGREES +REMARK 500 ASP A 27 CB - CG - OD1 ANGL. DEV. = 6.3 DEGREES +REMARK 500 ASP A 27 CB - CG - OD2 ANGL. DEV. = -6.7 DEGREES +REMARK 500 ASP A 37 CB - CG - OD2 ANGL. DEV. = -6.8 DEGREES +REMARK 500 ARG A 44 NE - CZ - NH1 ANGL. DEV. = 3.9 DEGREES +REMARK 500 ARG A 71 NE - CZ - NH2 ANGL. DEV. = -6.0 DEGREES +REMARK 500 ASP A 79 CB - CG - OD1 ANGL. DEV. = 7.4 DEGREES +REMARK 500 ASP A 79 CB - CG - OD2 ANGL. DEV. = -5.8 DEGREES +REMARK 500 ASP A 87 CB - CG - OD1 ANGL. DEV. = -5.7 DEGREES +REMARK 500 ASP A 87 CB - CG - OD2 ANGL. DEV. = 5.4 DEGREES +REMARK 500 VAL A 88 CA - CB - CG1 ANGL. DEV. = -10.7 DEGREES +REMARK 500 LYS A 109 CB - CA - C ANGL. DEV. = -12.9 DEGREES +REMARK 500 ASP A 122 CB - CG - OD2 ANGL. DEV. = -5.7 DEGREES +REMARK 500 ASP A 132 CB - CG - OD1 ANGL. DEV. = 6.0 DEGREES +REMARK 500 ASP A 132 CB - CG - OD2 ANGL. DEV. = -6.1 DEGREES +REMARK 500 ASP A 142 CB - CG - OD2 ANGL. DEV. = -6.3 DEGREES +REMARK 500 ASP A 144 CB - CG - OD2 ANGL. DEV. = -5.9 DEGREES +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: TORSION ANGLES +REMARK 500 +REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: +REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) +REMARK 500 +REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- +REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 +REMARK 500 +REMARK 500 M RES CSSEQI PSI PHI +REMARK 500 LEU A 24 78.18 -117.38 +REMARK 500 ASP A 87 40.52 -95.29 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 620 +REMARK 620 METAL COORDINATION +REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): +REMARK 620 +REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL +REMARK 620 CA A 300 CA +REMARK 620 N RES CSSEQI ATOM +REMARK 620 1 HOH A 391 O +REMARK 620 2 ARG A 159 OXT 98.7 +REMARK 620 3 HOH A 390 O 71.7 89.1 +REMARK 620 4 HOH A 310 O 73.7 80.9 142.0 +REMARK 620 5 HOH A 370 O 83.7 176.5 94.2 97.4 +REMARK 620 6 HIS A 149 ND1 137.2 82.9 65.5 147.2 97.1 +REMARK 620 7 ASP A 116 O 148.0 87.4 140.1 76.4 89.2 74.6 +REMARK 620 N 1 2 3 4 5 6 +REMARK 800 +REMARK 800 SITE +REMARK 800 SITE_IDENTIFIER: AC1 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA A 300 +REMARK 800 SITE_IDENTIFIER: AC2 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAP A 164 +DBREF 1RX1 A 1 159 UNP P0ABQ4 DYR_ECOLI 1 159 +SEQADV 1RX1 ASP A 37 UNP P0ABQ4 ASN 37 CONFLICT +SEQRES 1 A 159 MET ILE SER LEU ILE ALA ALA LEU ALA VAL ASP ARG VAL +SEQRES 2 A 159 ILE GLY MET GLU ASN ALA MET PRO TRP ASN LEU PRO ALA +SEQRES 3 A 159 ASP LEU ALA TRP PHE LYS ARG ASN THR LEU ASP LYS PRO +SEQRES 4 A 159 VAL ILE MET GLY ARG HIS THR TRP GLU SER ILE GLY ARG +SEQRES 5 A 159 PRO LEU PRO GLY ARG LYS ASN ILE ILE LEU SER SER GLN +SEQRES 6 A 159 PRO GLY THR ASP ASP ARG VAL THR TRP VAL LYS SER VAL +SEQRES 7 A 159 ASP GLU ALA ILE ALA ALA CYS GLY ASP VAL PRO GLU ILE +SEQRES 8 A 159 MET VAL ILE GLY GLY GLY ARG VAL TYR GLU GLN PHE LEU +SEQRES 9 A 159 PRO LYS ALA GLN LYS LEU TYR LEU THR HIS ILE ASP ALA +SEQRES 10 A 159 GLU VAL GLU GLY ASP THR HIS PHE PRO ASP TYR GLU PRO +SEQRES 11 A 159 ASP ASP TRP GLU SER VAL PHE SER GLU PHE HIS ASP ALA +SEQRES 12 A 159 ASP ALA GLN ASN SER HIS SER TYR CYS PHE GLU ILE LEU +SEQRES 13 A 159 GLU ARG ARG +HET CA A 300 1 +HET NAP A 164 48 +HETNAM CA CALCIUM ION +HETNAM NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE +HETSYN NAP 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE +FORMUL 2 CA CA 2+ +FORMUL 3 NAP C21 H28 N7 O17 P3 +FORMUL 4 HOH *118(H2 O) +HELIX 1 2 PRO A 25 THR A 35 1 11 +HELIX 2 3 ARG A 44 ILE A 50 1 7 +HELIX 3 4 VAL A 78 CYS A 85 1 8 +HELIX 4 5 GLY A 97 LYS A 106 1 10 +SHEET 1 8 8 TRP A 133 SER A 135 0 +SHEET 2 8 8 TYR A 151 ARG A 158 -1 N GLU A 157 O GLU A 134 +SHEET 3 8 8 ALA A 107 ILE A 115 -1 N HIS A 114 O CYS A 152 +SHEET 4 8 8 ILE A 2 ILE A 5 1 N ILE A 2 O GLN A 108 +SHEET 5 8 8 ILE A 91 GLY A 95 1 N ILE A 91 O SER A 3 +SHEET 6 8 8 PRO A 39 GLY A 43 1 N PRO A 39 O MET A 92 +SHEET 7 8 8 LYS A 58 LEU A 62 1 N LYS A 58 O VAL A 40 +SHEET 8 8 8 THR A 73 VAL A 75 1 N THR A 73 O ILE A 61 +LINK CA CA A 300 O HOH A 391 1555 1555 2.36 +LINK CA CA A 300 OXT ARG A 159 1555 1555 2.49 +LINK CA CA A 300 O HOH A 390 1555 1555 2.22 +LINK CA CA A 300 O HOH A 310 1555 3645 2.59 +LINK CA CA A 300 O HOH A 370 1555 1455 2.42 +LINK CA CA A 300 ND1 HIS A 149 1555 1455 2.61 +LINK CA CA A 300 O ASP A 116 1555 1455 2.30 +CISPEP 1 GLY A 95 GLY A 96 0 0.50 +SITE 1 AC1 7 ASP A 116 HIS A 149 ARG A 159 HOH A 310 +SITE 2 AC1 7 HOH A 370 HOH A 390 HOH A 391 +SITE 1 AC2 28 ALA A 6 ALA A 7 ILE A 14 GLY A 15 +SITE 2 AC2 28 MET A 16 ASN A 18 ALA A 19 MET A 20 +SITE 3 AC2 28 GLY A 43 ARG A 44 HIS A 45 THR A 46 +SITE 4 AC2 28 LEU A 62 SER A 63 SER A 64 LYS A 76 +SITE 5 AC2 28 ILE A 94 GLY A 95 GLY A 96 GLY A 97 +SITE 6 AC2 28 ARG A 98 VAL A 99 TYR A 100 GLN A 102 +SITE 7 AC2 28 ASP A 131 HOH A 362 HOH A 415 HOH A 439 +CRYST1 34.455 45.370 98.701 90.00 90.00 90.00 P 21 21 21 4 +ORIGX1 1.000000 0.000000 0.000000 0.00000 +ORIGX2 0.000000 1.000000 0.000000 0.00000 +ORIGX3 0.000000 0.000000 1.000000 0.00000 +SCALE1 0.029023 0.000000 0.000000 0.00000 +SCALE2 0.000000 0.022041 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.010132 0.00000 +ATOM 1 N MET A 1 12.284 42.763 10.037 1.00 15.67 N +ATOM 2 CA MET A 1 13.039 42.249 11.169 1.00 22.34 C +ATOM 3 C MET A 1 14.463 42.676 11.106 1.00 13.33 C +ATOM 4 O MET A 1 15.086 42.541 10.088 1.00 20.18 O +ATOM 5 CB MET A 1 12.961 40.710 11.174 1.00 30.79 C +ATOM 6 CG MET A 1 13.589 39.989 12.350 1.00 41.28 C +ATOM 7 SD MET A 1 14.460 38.553 11.659 1.00 53.22 S +ATOM 8 CE MET A 1 15.212 39.482 10.276 1.00 55.67 C +ATOM 9 N ILE A 2 14.934 43.154 12.235 1.00 7.74 N +ATOM 10 CA ILE A 2 16.279 43.629 12.431 1.00 3.94 C +ATOM 11 C ILE A 2 17.215 42.663 13.112 1.00 5.88 C +ATOM 12 O ILE A 2 16.919 42.055 14.135 1.00 13.77 O +ATOM 13 CB ILE A 2 16.045 44.814 13.291 1.00 10.15 C +ATOM 14 CG1 ILE A 2 15.063 45.663 12.445 1.00 11.60 C +ATOM 15 CG2 ILE A 2 17.386 45.409 13.669 1.00 11.43 C +ATOM 16 CD1 ILE A 2 14.818 47.031 12.981 1.00 7.91 C +ATOM 17 N SER A 3 18.365 42.511 12.557 1.00 3.33 N +ATOM 18 CA SER A 3 19.321 41.611 13.121 1.00 3.18 C +ATOM 19 C SER A 3 20.601 42.344 13.326 1.00 10.13 C +ATOM 20 O SER A 3 20.868 43.266 12.577 1.00 12.19 O +ATOM 21 CB SER A 3 19.593 40.527 12.100 1.00 9.07 C +ATOM 22 OG SER A 3 18.371 39.800 11.817 1.00 10.34 O +ATOM 23 N LEU A 4 21.384 41.927 14.310 1.00 1.00 N +ATOM 24 CA LEU A 4 22.620 42.562 14.547 1.00 2.30 C +ATOM 25 C LEU A 4 23.659 41.568 14.268 1.00 4.79 C +ATOM 26 O LEU A 4 23.440 40.439 14.667 1.00 8.76 O +ATOM 27 CB LEU A 4 22.780 42.878 16.073 1.00 12.49 C +ATOM 28 CG LEU A 4 22.325 44.320 16.444 1.00 17.75 C +ATOM 29 CD1 LEU A 4 20.873 44.585 16.065 1.00 9.38 C +ATOM 30 CD2 LEU A 4 22.473 44.550 17.928 1.00 14.85 C +ATOM 31 N ILE A 5 24.784 41.969 13.625 1.00 4.33 N +ATOM 32 CA ILE A 5 25.853 41.009 13.393 1.00 4.93 C +ATOM 33 C ILE A 5 27.126 41.640 13.937 1.00 8.97 C +ATOM 34 O ILE A 5 27.444 42.774 13.583 1.00 9.74 O +ATOM 35 CB ILE A 5 25.979 40.599 11.897 1.00 7.63 C +ATOM 36 CG1 ILE A 5 27.110 39.590 11.657 1.00 12.19 C +ATOM 37 CG2 ILE A 5 26.174 41.845 11.032 1.00 8.98 C +ATOM 38 CD1 ILE A 5 26.878 38.690 10.419 1.00 7.23 C +ATOM 39 N ALA A 6 27.886 40.915 14.792 1.00 3.37 N +ATOM 40 CA ALA A 6 29.117 41.458 15.324 1.00 4.27 C +ATOM 41 C ALA A 6 30.070 40.376 15.726 1.00 1.88 C +ATOM 42 O ALA A 6 29.623 39.265 15.961 1.00 8.48 O +ATOM 43 CB ALA A 6 28.803 42.307 16.576 1.00 3.35 C +ATOM 44 N ALA A 7 31.364 40.684 15.833 1.00 3.64 N +ATOM 45 CA ALA A 7 32.383 39.712 16.259 1.00 7.31 C +ATOM 46 C ALA A 7 32.862 40.250 17.623 1.00 15.49 C +ATOM 47 O ALA A 7 33.201 41.440 17.726 1.00 10.20 O +ATOM 48 CB ALA A 7 33.562 39.617 15.319 1.00 5.57 C +ATOM 49 N LEU A 8 32.887 39.410 18.647 1.00 8.92 N +ATOM 50 CA LEU A 8 33.301 39.821 19.965 1.00 6.06 C +ATOM 51 C LEU A 8 34.442 39.026 20.538 1.00 6.67 C +ATOM 52 O LEU A 8 34.433 37.839 20.477 1.00 13.09 O +ATOM 53 CB LEU A 8 32.146 39.481 20.975 1.00 7.60 C +ATOM 54 CG LEU A 8 31.013 40.485 21.227 1.00 12.74 C +ATOM 55 CD1 LEU A 8 30.316 40.869 19.947 1.00 21.39 C +ATOM 56 CD2 LEU A 8 29.999 39.811 22.138 1.00 7.33 C +ATOM 57 N ALA A 9 35.392 39.702 21.152 1.00 9.04 N +ATOM 58 CA ALA A 9 36.479 39.075 21.790 1.00 6.26 C +ATOM 59 C ALA A 9 36.122 39.003 23.280 1.00 15.47 C +ATOM 60 O ALA A 9 35.006 39.255 23.726 1.00 9.66 O +ATOM 61 CB ALA A 9 37.749 39.839 21.618 1.00 8.62 C +ATOM 62 N VAL A 10 37.097 38.640 24.034 1.00 15.94 N +ATOM 63 CA VAL A 10 36.944 38.525 25.440 1.00 15.09 C +ATOM 64 C VAL A 10 36.468 39.877 26.004 1.00 23.75 C +ATOM 65 O VAL A 10 36.970 40.996 25.673 1.00 18.06 O +ATOM 66 CB VAL A 10 38.306 38.102 25.977 1.00 19.30 C +ATOM 67 CG1 VAL A 10 38.341 38.257 27.466 1.00 25.38 C +ATOM 68 CG2 VAL A 10 38.626 36.645 25.612 1.00 10.82 C +ATOM 69 N ASP A 11 35.460 39.786 26.862 1.00 18.63 N +ATOM 70 CA ASP A 11 34.938 40.984 27.440 1.00 24.11 C +ATOM 71 C ASP A 11 34.083 41.833 26.535 1.00 15.02 C +ATOM 72 O ASP A 11 33.922 42.989 26.799 1.00 18.02 O +ATOM 73 CB ASP A 11 35.998 41.758 28.189 1.00 44.82 C +ATOM 74 CG ASP A 11 36.381 41.036 29.465 1.00 64.32 C +ATOM 75 OD1 ASP A 11 35.614 40.288 30.073 1.00 68.25 O +ATOM 76 OD2 ASP A 11 37.599 41.340 29.878 1.00 73.28 O +ATOM 77 N ARG A 12 33.542 41.218 25.489 1.00 11.63 N +ATOM 78 CA ARG A 12 32.665 41.858 24.508 1.00 10.38 C +ATOM 79 C ARG A 12 33.385 42.921 23.761 1.00 11.97 C +ATOM 80 O ARG A 12 32.763 43.848 23.177 1.00 12.18 O +ATOM 81 CB ARG A 12 31.530 42.538 25.215 1.00 14.95 C +ATOM 82 CG ARG A 12 30.485 41.583 25.780 1.00 17.21 C +ATOM 83 CD ARG A 12 29.155 42.308 26.079 1.00 23.41 C +ATOM 84 NE ARG A 12 29.221 42.854 27.406 1.00 32.02 N +ATOM 85 CZ ARG A 12 29.215 44.085 27.831 1.00 35.08 C +ATOM 86 NH1 ARG A 12 29.106 45.157 27.072 1.00 35.56 N +ATOM 87 NH2 ARG A 12 29.316 44.222 29.131 1.00 43.00 N +ATOM 88 N VAL A 13 34.710 42.826 23.792 1.00 6.63 N +ATOM 89 CA VAL A 13 35.437 43.843 23.057 1.00 5.35 C +ATOM 90 C VAL A 13 35.122 43.718 21.577 1.00 13.49 C +ATOM 91 O VAL A 13 35.257 42.629 20.987 1.00 13.86 O +ATOM 92 CB VAL A 13 36.936 43.710 23.228 1.00 5.61 C +ATOM 93 CG1 VAL A 13 37.594 44.650 22.220 1.00 2.27 C +ATOM 94 CG2 VAL A 13 37.263 44.269 24.618 1.00 6.66 C +ATOM 95 N ILE A 14 34.707 44.820 20.957 1.00 10.74 N +ATOM 96 CA ILE A 14 34.438 44.736 19.527 1.00 8.46 C +ATOM 97 C ILE A 14 35.328 45.629 18.710 1.00 16.65 C +ATOM 98 O ILE A 14 35.407 45.508 17.474 1.00 17.50 O +ATOM 99 CB ILE A 14 33.042 45.028 19.111 1.00 7.97 C +ATOM 100 CG1 ILE A 14 32.698 46.489 19.363 1.00 9.01 C +ATOM 101 CG2 ILE A 14 32.059 44.107 19.766 1.00 4.37 C +ATOM 102 CD1 ILE A 14 31.178 46.683 19.212 1.00 12.37 C +ATOM 103 N GLY A 15 36.020 46.549 19.354 1.00 13.06 N +ATOM 104 CA GLY A 15 36.843 47.336 18.495 1.00 26.80 C +ATOM 105 C GLY A 15 37.921 48.061 19.251 1.00 36.55 C +ATOM 106 O GLY A 15 37.822 48.244 20.472 1.00 26.73 O +ATOM 107 N MET A 16 38.924 48.473 18.465 1.00 42.48 N +ATOM 108 CA MET A 16 40.037 49.194 18.991 1.00 43.75 C +ATOM 109 C MET A 16 40.583 50.187 17.994 1.00 39.48 C +ATOM 110 O MET A 16 41.205 49.869 16.931 1.00 27.91 O +ATOM 111 CB MET A 16 41.120 48.303 19.611 1.00 53.85 C +ATOM 112 CG MET A 16 42.282 48.003 18.691 1.00 68.47 C +ATOM 113 SD MET A 16 43.722 48.978 19.176 1.00 82.07 S +ATOM 114 CE MET A 16 44.771 48.861 17.682 1.00 85.31 C +ATOM 115 N GLU A 17 40.308 51.418 18.401 1.00 36.35 N +ATOM 116 CA GLU A 17 40.736 52.531 17.644 1.00 40.46 C +ATOM 117 C GLU A 17 40.355 52.404 16.207 1.00 44.11 C +ATOM 118 O GLU A 17 41.247 52.383 15.329 1.00 40.78 O +ATOM 119 CB GLU A 17 42.247 52.590 17.753 1.00 43.27 C +ATOM 120 CG GLU A 17 42.589 53.274 19.061 1.00 52.17 C +ATOM 121 CD GLU A 17 44.054 53.230 19.217 1.00 60.56 C +ATOM 122 OE1 GLU A 17 44.738 52.466 18.540 1.00 60.16 O +ATOM 123 OE2 GLU A 17 44.491 54.115 20.093 1.00 63.33 O +ATOM 124 N ASN A 18 39.032 52.299 16.021 1.00 46.92 N +ATOM 125 CA ASN A 18 38.356 52.158 14.718 1.00 51.58 C +ATOM 126 C ASN A 18 38.899 50.969 13.861 1.00 48.30 C +ATOM 127 O ASN A 18 38.915 50.994 12.637 1.00 45.85 O +ATOM 128 CB ASN A 18 37.987 53.530 14.010 1.00 52.13 C +ATOM 129 CG ASN A 18 36.694 53.661 13.158 1.00 55.75 C +ATOM 130 OD1 ASN A 18 36.555 54.623 12.350 1.00 56.86 O +ATOM 131 ND2 ASN A 18 35.721 52.755 13.338 1.00 53.71 N +ATOM 132 N ALA A 19 39.341 49.905 14.539 1.00 42.82 N +ATOM 133 CA ALA A 19 39.853 48.742 13.867 1.00 41.14 C +ATOM 134 C ALA A 19 39.546 47.508 14.694 1.00 41.18 C +ATOM 135 O ALA A 19 39.374 47.618 15.904 1.00 38.96 O +ATOM 136 CB ALA A 19 41.357 48.844 13.668 1.00 37.08 C +ATOM 137 N MET A 20 39.470 46.361 14.009 1.00 43.79 N +ATOM 138 CA MET A 20 39.226 45.072 14.630 1.00 53.02 C +ATOM 139 C MET A 20 40.667 44.532 14.672 1.00 58.97 C +ATOM 140 O MET A 20 41.306 44.497 13.622 1.00 65.54 O +ATOM 141 CB MET A 20 38.239 44.193 13.806 1.00 56.58 C +ATOM 142 CG MET A 20 36.793 44.724 13.684 1.00 58.40 C +ATOM 143 SD MET A 20 35.586 43.592 12.868 1.00 57.02 S +ATOM 144 CE MET A 20 36.600 42.902 11.541 1.00 57.06 C +ATOM 145 N PRO A 21 41.220 44.150 15.839 1.00 54.19 N +ATOM 146 CA PRO A 21 42.623 43.663 15.939 1.00 50.73 C +ATOM 147 C PRO A 21 43.089 42.335 15.300 1.00 54.88 C +ATOM 148 O PRO A 21 44.140 42.248 14.626 1.00 58.09 O +ATOM 149 CB PRO A 21 42.971 43.732 17.418 1.00 45.09 C +ATOM 150 CG PRO A 21 41.938 44.671 18.069 1.00 45.10 C +ATOM 151 CD PRO A 21 40.753 44.780 17.118 1.00 47.05 C +ATOM 152 N TRP A 22 42.296 41.307 15.520 1.00 51.23 N +ATOM 153 CA TRP A 22 42.516 39.943 15.042 1.00 49.43 C +ATOM 154 C TRP A 22 42.473 39.704 13.506 1.00 54.55 C +ATOM 155 O TRP A 22 42.222 40.612 12.726 1.00 59.56 O +ATOM 156 CB TRP A 22 41.422 39.147 15.770 1.00 36.82 C +ATOM 157 CG TRP A 22 40.052 39.671 15.461 1.00 27.70 C +ATOM 158 CD1 TRP A 22 39.379 39.534 14.280 1.00 30.79 C +ATOM 159 CD2 TRP A 22 39.183 40.396 16.314 1.00 23.04 C +ATOM 160 NE1 TRP A 22 38.123 40.113 14.351 1.00 32.49 N +ATOM 161 CE2 TRP A 22 37.980 40.644 15.592 1.00 29.91 C +ATOM 162 CE3 TRP A 22 39.311 40.851 17.610 1.00 22.91 C +ATOM 163 CZ2 TRP A 22 36.922 41.354 16.143 1.00 36.37 C +ATOM 164 CZ3 TRP A 22 38.255 41.537 18.170 1.00 28.62 C +ATOM 165 CH2 TRP A 22 37.070 41.796 17.458 1.00 34.42 C +ATOM 166 N ASN A 23 42.712 38.472 13.046 1.00 54.56 N +ATOM 167 CA ASN A 23 42.654 38.191 11.611 1.00 56.20 C +ATOM 168 C ASN A 23 41.872 36.904 11.464 1.00 43.84 C +ATOM 169 O ASN A 23 42.451 35.818 11.468 1.00 45.33 O +ATOM 170 CB ASN A 23 44.022 38.151 10.866 1.00 68.23 C +ATOM 171 CG ASN A 23 43.977 37.907 9.347 1.00 74.35 C +ATOM 172 OD1 ASN A 23 43.014 38.264 8.644 1.00 76.26 O +ATOM 173 ND2 ASN A 23 45.026 37.270 8.827 1.00 76.17 N +ATOM 174 N LEU A 24 40.546 37.064 11.343 1.00 32.11 N +ATOM 175 CA LEU A 24 39.669 35.936 11.217 1.00 21.07 C +ATOM 176 C LEU A 24 38.844 35.747 9.973 1.00 18.40 C +ATOM 177 O LEU A 24 37.631 35.949 9.904 1.00 18.32 O +ATOM 178 CB LEU A 24 38.706 35.883 12.349 1.00 19.65 C +ATOM 179 CG LEU A 24 39.229 35.329 13.621 1.00 25.40 C +ATOM 180 CD1 LEU A 24 37.989 35.393 14.458 1.00 33.80 C +ATOM 181 CD2 LEU A 24 39.511 33.849 13.508 1.00 20.03 C +ATOM 182 N PRO A 25 39.518 35.276 8.997 1.00 20.51 N +ATOM 183 CA PRO A 25 38.956 35.002 7.723 1.00 17.54 C +ATOM 184 C PRO A 25 37.696 34.112 7.750 1.00 22.99 C +ATOM 185 O PRO A 25 36.791 34.232 6.885 1.00 31.23 O +ATOM 186 CB PRO A 25 40.117 34.405 6.932 1.00 18.63 C +ATOM 187 CG PRO A 25 41.385 34.539 7.782 1.00 18.62 C +ATOM 188 CD PRO A 25 40.946 34.954 9.156 1.00 17.19 C +ATOM 189 N ALA A 26 37.595 33.193 8.713 1.00 14.15 N +ATOM 190 CA ALA A 26 36.387 32.376 8.698 1.00 12.51 C +ATOM 191 C ALA A 26 35.258 33.317 9.021 1.00 4.90 C +ATOM 192 O ALA A 26 34.143 33.183 8.572 1.00 14.39 O +ATOM 193 CB ALA A 26 36.510 31.227 9.691 1.00 15.43 C +ATOM 194 N ASP A 27 35.599 34.326 9.833 1.00 8.50 N +ATOM 195 CA ASP A 27 34.651 35.360 10.242 1.00 16.42 C +ATOM 196 C ASP A 27 34.218 36.233 9.056 1.00 10.54 C +ATOM 197 O ASP A 27 33.044 36.533 8.884 1.00 17.16 O +ATOM 198 CB ASP A 27 35.047 36.240 11.473 1.00 15.98 C +ATOM 199 CG ASP A 27 33.882 37.062 11.930 1.00 17.38 C +ATOM 200 OD1 ASP A 27 32.820 36.599 12.339 1.00 18.68 O +ATOM 201 OD2 ASP A 27 34.093 38.341 11.746 1.00 22.06 O +ATOM 202 N LEU A 28 35.158 36.627 8.223 1.00 12.10 N +ATOM 203 CA LEU A 28 34.748 37.441 7.067 1.00 17.92 C +ATOM 204 C LEU A 28 33.786 36.692 6.178 1.00 7.96 C +ATOM 205 O LEU A 28 32.831 37.253 5.634 1.00 10.72 O +ATOM 206 CB LEU A 28 35.970 37.975 6.269 1.00 28.75 C +ATOM 207 CG LEU A 28 36.945 38.581 7.266 1.00 37.35 C +ATOM 208 CD1 LEU A 28 38.341 38.800 6.695 1.00 39.65 C +ATOM 209 CD2 LEU A 28 36.376 39.881 7.840 1.00 42.21 C +ATOM 210 N ALA A 29 34.034 35.382 5.999 1.00 12.78 N +ATOM 211 CA ALA A 29 33.154 34.583 5.161 1.00 18.22 C +ATOM 212 C ALA A 29 31.783 34.458 5.823 1.00 16.80 C +ATOM 213 O ALA A 29 30.704 34.367 5.209 1.00 13.61 O +ATOM 214 CB ALA A 29 33.785 33.215 5.065 1.00 17.72 C +ATOM 215 N TRP A 30 31.798 34.426 7.141 1.00 11.12 N +ATOM 216 CA TRP A 30 30.504 34.321 7.799 1.00 6.26 C +ATOM 217 C TRP A 30 29.740 35.608 7.625 1.00 2.64 C +ATOM 218 O TRP A 30 28.561 35.632 7.262 1.00 4.52 O +ATOM 219 CB TRP A 30 30.727 34.032 9.274 1.00 8.59 C +ATOM 220 CG TRP A 30 29.602 34.176 10.254 1.00 9.24 C +ATOM 221 CD1 TRP A 30 29.421 35.232 11.076 1.00 12.50 C +ATOM 222 CD2 TRP A 30 28.580 33.259 10.575 1.00 13.76 C +ATOM 223 NE1 TRP A 30 28.356 35.035 11.879 1.00 9.99 N +ATOM 224 CE2 TRP A 30 27.812 33.836 11.581 1.00 11.11 C +ATOM 225 CE3 TRP A 30 28.262 32.006 10.108 1.00 12.25 C +ATOM 226 CZ2 TRP A 30 26.729 33.196 12.143 1.00 10.76 C +ATOM 227 CZ3 TRP A 30 27.189 31.395 10.639 1.00 12.69 C +ATOM 228 CH2 TRP A 30 26.437 31.960 11.647 1.00 9.21 C +ATOM 229 N PHE A 31 30.424 36.711 7.898 1.00 5.82 N +ATOM 230 CA PHE A 31 29.744 37.981 7.740 1.00 2.43 C +ATOM 231 C PHE A 31 29.153 38.163 6.326 1.00 9.87 C +ATOM 232 O PHE A 31 27.992 38.546 6.119 1.00 10.52 O +ATOM 233 CB PHE A 31 30.812 39.063 7.778 1.00 10.36 C +ATOM 234 CG PHE A 31 30.285 40.462 7.559 1.00 18.07 C +ATOM 235 CD1 PHE A 31 29.654 41.148 8.592 1.00 21.22 C +ATOM 236 CD2 PHE A 31 30.440 41.122 6.339 1.00 20.84 C +ATOM 237 CE1 PHE A 31 29.161 42.437 8.416 1.00 10.45 C +ATOM 238 CE2 PHE A 31 29.960 42.413 6.140 1.00 12.74 C +ATOM 239 CZ PHE A 31 29.323 43.070 7.186 1.00 15.82 C +ATOM 240 N LYS A 32 30.019 37.885 5.338 1.00 11.00 N +ATOM 241 CA LYS A 32 29.608 38.044 3.951 1.00 13.00 C +ATOM 242 C LYS A 32 28.388 37.291 3.659 1.00 18.67 C +ATOM 243 O LYS A 32 27.460 37.821 3.111 1.00 22.69 O +ATOM 244 CB LYS A 32 30.656 37.611 2.921 1.00 24.81 C +ATOM 245 CG LYS A 32 30.026 37.485 1.502 1.00 35.50 C +ATOM 246 CD LYS A 32 31.072 37.425 0.381 1.00 46.44 C +ATOM 247 CE LYS A 32 30.529 37.515 -1.045 1.00 56.01 C +ATOM 248 NZ LYS A 32 31.558 37.179 -2.057 1.00 60.23 N +ATOM 249 N ARG A 33 28.406 36.037 4.050 1.00 11.74 N +ATOM 250 CA ARG A 33 27.303 35.209 3.824 1.00 8.33 C +ATOM 251 C ARG A 33 26.060 35.625 4.498 1.00 11.53 C +ATOM 252 O ARG A 33 24.943 35.455 3.934 1.00 8.32 O +ATOM 253 CB ARG A 33 27.706 33.771 4.080 1.00 24.18 C +ATOM 254 CG ARG A 33 26.637 32.873 4.676 1.00 35.19 C +ATOM 255 CD ARG A 33 27.196 31.456 4.838 1.00 46.79 C +ATOM 256 NE ARG A 33 28.071 31.296 6.000 1.00 57.28 N +ATOM 257 CZ ARG A 33 29.401 31.219 5.963 1.00 66.01 C +ATOM 258 NH1 ARG A 33 30.074 31.278 4.813 1.00 71.09 N +ATOM 259 NH2 ARG A 33 30.079 31.065 7.109 1.00 64.63 N +ATOM 260 N ASN A 34 26.182 36.179 5.708 1.00 8.00 N +ATOM 261 CA ASN A 34 24.902 36.543 6.318 1.00 6.41 C +ATOM 262 C ASN A 34 24.383 37.902 5.877 1.00 10.70 C +ATOM 263 O ASN A 34 23.203 38.164 6.059 1.00 14.56 O +ATOM 264 CB ASN A 34 24.895 36.424 7.833 1.00 7.53 C +ATOM 265 CG ASN A 34 24.960 34.965 8.306 1.00 13.10 C +ATOM 266 OD1 ASN A 34 24.064 34.140 8.022 1.00 16.20 O +ATOM 267 ND2 ASN A 34 26.080 34.620 8.904 1.00 12.93 N +ATOM 268 N THR A 35 25.269 38.738 5.329 1.00 4.32 N +ATOM 269 CA THR A 35 24.865 40.078 4.886 1.00 8.95 C +ATOM 270 C THR A 35 24.490 40.270 3.377 1.00 15.27 C +ATOM 271 O THR A 35 23.764 41.189 2.955 1.00 8.22 O +ATOM 272 CB THR A 35 25.931 41.084 5.279 1.00 6.09 C +ATOM 273 OG1 THR A 35 27.208 40.686 4.813 1.00 11.44 O +ATOM 274 CG2 THR A 35 25.900 41.235 6.799 1.00 4.82 C +ATOM 275 N LEU A 36 25.009 39.402 2.555 1.00 7.65 N +ATOM 276 CA LEU A 36 24.768 39.428 1.121 1.00 18.56 C +ATOM 277 C LEU A 36 23.323 39.620 0.699 1.00 13.16 C +ATOM 278 O LEU A 36 22.418 38.862 1.080 1.00 13.79 O +ATOM 279 CB LEU A 36 25.232 38.120 0.451 1.00 23.93 C +ATOM 280 CG LEU A 36 25.449 38.383 -1.047 1.00 33.84 C +ATOM 281 CD1 LEU A 36 26.157 39.741 -1.252 1.00 33.11 C +ATOM 282 CD2 LEU A 36 26.267 37.263 -1.666 1.00 33.79 C +ATOM 283 N ASP A 37 23.115 40.642 -0.115 1.00 9.67 N +ATOM 284 CA ASP A 37 21.769 40.944 -0.633 1.00 7.26 C +ATOM 285 C ASP A 37 20.766 41.485 0.352 1.00 14.54 C +ATOM 286 O ASP A 37 19.539 41.349 0.148 1.00 17.33 O +ATOM 287 CB ASP A 37 21.180 39.775 -1.447 1.00 13.18 C +ATOM 288 CG ASP A 37 22.056 39.432 -2.614 1.00 22.37 C +ATOM 289 OD1 ASP A 37 22.666 40.280 -3.281 1.00 24.33 O +ATOM 290 OD2 ASP A 37 22.255 38.140 -2.701 1.00 25.45 O +ATOM 291 N LYS A 38 21.266 42.108 1.432 1.00 8.27 N +ATOM 292 CA LYS A 38 20.353 42.674 2.411 1.00 6.33 C +ATOM 293 C LYS A 38 20.884 44.038 2.662 1.00 6.70 C +ATOM 294 O LYS A 38 22.050 44.293 2.400 1.00 15.85 O +ATOM 295 CB LYS A 38 20.314 41.939 3.780 1.00 11.88 C +ATOM 296 CG LYS A 38 20.213 40.415 3.680 1.00 8.62 C +ATOM 297 CD LYS A 38 20.057 39.647 4.973 1.00 6.24 C +ATOM 298 CE LYS A 38 20.448 38.182 4.776 1.00 13.48 C +ATOM 299 NZ LYS A 38 20.491 37.337 6.026 1.00 17.55 N +ATOM 300 N PRO A 39 20.042 44.891 3.196 1.00 6.39 N +ATOM 301 CA PRO A 39 20.483 46.215 3.494 1.00 9.43 C +ATOM 302 C PRO A 39 21.269 46.152 4.789 1.00 14.83 C +ATOM 303 O PRO A 39 20.952 45.341 5.682 1.00 9.96 O +ATOM 304 CB PRO A 39 19.216 47.041 3.744 1.00 12.08 C +ATOM 305 CG PRO A 39 18.018 46.097 3.682 1.00 6.71 C +ATOM 306 CD PRO A 39 18.564 44.725 3.341 1.00 5.91 C +ATOM 307 N VAL A 40 22.273 47.011 4.887 1.00 9.82 N +ATOM 308 CA VAL A 40 23.087 47.077 6.064 1.00 4.85 C +ATOM 309 C VAL A 40 23.080 48.506 6.592 1.00 12.74 C +ATOM 310 O VAL A 40 23.211 49.462 5.805 1.00 8.79 O +ATOM 311 CB VAL A 40 24.527 46.695 5.790 1.00 2.70 C +ATOM 312 CG1 VAL A 40 24.635 45.242 5.534 1.00 5.31 C +ATOM 313 CG2 VAL A 40 25.175 47.378 4.605 1.00 9.85 C +ATOM 314 N ILE A 41 22.913 48.628 7.928 1.00 13.40 N +ATOM 315 CA ILE A 41 22.926 49.894 8.611 1.00 7.65 C +ATOM 316 C ILE A 41 24.199 49.926 9.396 1.00 6.53 C +ATOM 317 O ILE A 41 24.613 48.956 10.081 1.00 5.46 O +ATOM 318 CB ILE A 41 21.693 50.165 9.491 1.00 8.39 C +ATOM 319 CG1 ILE A 41 20.426 49.992 8.646 1.00 6.08 C +ATOM 320 CG2 ILE A 41 21.757 51.590 10.058 1.00 5.98 C +ATOM 321 CD1 ILE A 41 19.094 50.227 9.385 1.00 6.84 C +ATOM 322 N MET A 42 24.858 51.033 9.328 1.00 1.00 N +ATOM 323 CA MET A 42 26.100 51.184 10.060 1.00 1.00 C +ATOM 324 C MET A 42 26.233 52.667 10.501 1.00 10.91 C +ATOM 325 O MET A 42 25.522 53.593 9.992 1.00 7.56 O +ATOM 326 CB MET A 42 27.262 50.857 9.137 1.00 4.48 C +ATOM 327 CG MET A 42 27.607 51.923 8.106 1.00 2.50 C +ATOM 328 SD MET A 42 28.874 51.309 6.930 1.00 13.94 S +ATOM 329 CE MET A 42 27.703 50.538 5.764 1.00 15.62 C +ATOM 330 N GLY A 43 27.109 52.887 11.475 1.00 3.61 N +ATOM 331 CA GLY A 43 27.344 54.216 11.981 1.00 6.99 C +ATOM 332 C GLY A 43 28.457 54.870 11.168 1.00 10.52 C +ATOM 333 O GLY A 43 29.220 54.162 10.455 1.00 2.25 O +ATOM 334 N ARG A 44 28.573 56.211 11.273 1.00 10.28 N +ATOM 335 CA ARG A 44 29.617 56.932 10.555 1.00 9.02 C +ATOM 336 C ARG A 44 31.040 56.445 10.853 1.00 8.24 C +ATOM 337 O ARG A 44 31.876 56.348 9.978 1.00 8.88 O +ATOM 338 CB ARG A 44 29.476 58.450 10.669 1.00 15.18 C +ATOM 339 CG ARG A 44 30.415 59.202 9.698 1.00 26.97 C +ATOM 340 CD ARG A 44 30.437 60.740 9.901 1.00 27.43 C +ATOM 341 NE ARG A 44 30.675 61.130 11.311 1.00 29.36 N +ATOM 342 CZ ARG A 44 31.863 61.186 11.995 1.00 34.86 C +ATOM 343 NH1 ARG A 44 33.044 60.874 11.469 1.00 32.22 N +ATOM 344 NH2 ARG A 44 31.860 61.567 13.289 1.00 37.48 N +ATOM 345 N HIS A 45 31.404 56.097 12.081 1.00 9.65 N +ATOM 346 CA HIS A 45 32.791 55.648 12.246 1.00 14.10 C +ATOM 347 C HIS A 45 33.066 54.358 11.537 1.00 16.67 C +ATOM 348 O HIS A 45 34.162 54.157 11.010 1.00 8.36 O +ATOM 349 CB HIS A 45 33.197 55.423 13.694 1.00 21.95 C +ATOM 350 CG HIS A 45 32.974 56.676 14.399 1.00 31.93 C +ATOM 351 ND1 HIS A 45 33.777 57.781 14.128 1.00 39.76 N +ATOM 352 CD2 HIS A 45 32.048 57.011 15.314 1.00 35.21 C +ATOM 353 CE1 HIS A 45 33.337 58.756 14.904 1.00 38.29 C +ATOM 354 NE2 HIS A 45 32.305 58.330 15.623 1.00 36.15 N +ATOM 355 N THR A 46 32.043 53.512 11.535 1.00 15.00 N +ATOM 356 CA THR A 46 32.201 52.257 10.875 1.00 12.16 C +ATOM 357 C THR A 46 32.344 52.491 9.332 1.00 9.27 C +ATOM 358 O THR A 46 33.171 51.894 8.630 1.00 12.89 O +ATOM 359 CB THR A 46 31.041 51.328 11.316 1.00 13.96 C +ATOM 360 OG1 THR A 46 31.112 51.002 12.726 1.00 11.23 O +ATOM 361 CG2 THR A 46 31.028 50.081 10.452 1.00 15.68 C +ATOM 362 N TRP A 47 31.549 53.403 8.805 1.00 9.00 N +ATOM 363 CA TRP A 47 31.583 53.748 7.401 1.00 4.22 C +ATOM 364 C TRP A 47 32.983 54.168 7.014 1.00 8.12 C +ATOM 365 O TRP A 47 33.616 53.649 6.077 1.00 16.11 O +ATOM 366 CB TRP A 47 30.543 54.869 7.040 1.00 3.86 C +ATOM 367 CG TRP A 47 30.757 55.556 5.677 1.00 9.97 C +ATOM 368 CD1 TRP A 47 30.970 56.902 5.477 1.00 16.09 C +ATOM 369 CD2 TRP A 47 30.824 54.951 4.353 1.00 9.57 C +ATOM 370 NE1 TRP A 47 31.179 57.171 4.149 1.00 19.56 N +ATOM 371 CE2 TRP A 47 31.080 55.999 3.422 1.00 14.09 C +ATOM 372 CE3 TRP A 47 30.723 53.636 3.892 1.00 12.28 C +ATOM 373 CZ2 TRP A 47 31.222 55.767 2.054 1.00 8.58 C +ATOM 374 CZ3 TRP A 47 30.866 53.410 2.551 1.00 10.19 C +ATOM 375 CH2 TRP A 47 31.097 54.478 1.642 1.00 14.30 C +ATOM 376 N GLU A 48 33.498 55.129 7.757 1.00 9.92 N +ATOM 377 CA GLU A 48 34.827 55.617 7.475 1.00 15.76 C +ATOM 378 C GLU A 48 35.884 54.551 7.407 1.00 25.89 C +ATOM 379 O GLU A 48 36.727 54.520 6.489 1.00 29.86 O +ATOM 380 CB GLU A 48 35.223 56.836 8.342 1.00 15.09 C +ATOM 381 CG GLU A 48 34.118 57.910 8.225 1.00 17.90 C +ATOM 382 CD GLU A 48 34.350 59.175 9.022 1.00 28.88 C +ATOM 383 OE1 GLU A 48 35.039 59.226 10.033 1.00 31.19 O +ATOM 384 OE2 GLU A 48 33.591 60.174 8.603 1.00 33.57 O +ATOM 385 N SER A 49 35.855 53.658 8.376 1.00 26.31 N +ATOM 386 CA SER A 49 36.863 52.638 8.332 1.00 24.93 C +ATOM 387 C SER A 49 36.650 51.693 7.142 1.00 28.29 C +ATOM 388 O SER A 49 37.606 51.144 6.620 1.00 36.23 O +ATOM 389 CB SER A 49 36.999 51.867 9.633 1.00 22.67 C +ATOM 390 OG SER A 49 36.122 50.791 9.502 1.00 27.05 O +ATOM 391 N ILE A 50 35.421 51.467 6.673 1.00 23.78 N +ATOM 392 CA ILE A 50 35.326 50.560 5.547 1.00 15.38 C +ATOM 393 C ILE A 50 35.737 51.259 4.251 1.00 23.85 C +ATOM 394 O ILE A 50 36.291 50.656 3.353 1.00 30.06 O +ATOM 395 CB ILE A 50 34.135 49.601 5.553 1.00 19.53 C +ATOM 396 CG1 ILE A 50 33.383 49.673 4.276 1.00 30.25 C +ATOM 397 CG2 ILE A 50 33.130 49.924 6.641 1.00 26.90 C +ATOM 398 CD1 ILE A 50 31.969 50.164 4.524 1.00 34.87 C +ATOM 399 N GLY A 51 35.483 52.562 4.165 1.00 16.27 N +ATOM 400 CA GLY A 51 35.825 53.412 3.034 1.00 21.18 C +ATOM 401 C GLY A 51 35.125 53.270 1.670 1.00 32.29 C +ATOM 402 O GLY A 51 35.116 54.238 0.888 1.00 34.64 O +ATOM 403 N ARG A 52 34.552 52.084 1.368 1.00 32.70 N +ATOM 404 CA ARG A 52 33.850 51.814 0.118 1.00 30.41 C +ATOM 405 C ARG A 52 32.602 51.008 0.396 1.00 24.91 C +ATOM 406 O ARG A 52 32.616 50.108 1.249 1.00 21.08 O +ATOM 407 CB ARG A 52 34.683 50.944 -0.778 1.00 36.91 C +ATOM 408 CG ARG A 52 34.030 50.863 -2.125 1.00 55.48 C +ATOM 409 CD ARG A 52 34.987 50.244 -3.119 1.00 74.10 C +ATOM 410 NE ARG A 52 34.857 50.816 -4.451 1.00 85.29 N +ATOM 411 CZ ARG A 52 34.463 50.132 -5.516 1.00 89.05 C +ATOM 412 NH1 ARG A 52 34.157 48.840 -5.459 1.00 90.27 N +ATOM 413 NH2 ARG A 52 34.391 50.774 -6.668 1.00 89.75 N +ATOM 414 N PRO A 53 31.535 51.298 -0.319 1.00 16.34 N +ATOM 415 CA PRO A 53 30.309 50.549 -0.076 1.00 14.71 C +ATOM 416 C PRO A 53 30.438 49.031 -0.135 1.00 15.06 C +ATOM 417 O PRO A 53 31.223 48.467 -0.885 1.00 12.97 O +ATOM 418 CB PRO A 53 29.317 51.003 -1.147 1.00 18.86 C +ATOM 419 CG PRO A 53 29.926 52.233 -1.842 1.00 14.41 C +ATOM 420 CD PRO A 53 31.404 52.255 -1.473 1.00 12.79 C +ATOM 421 N LEU A 54 29.655 48.345 0.679 1.00 11.80 N +ATOM 422 CA LEU A 54 29.730 46.913 0.611 1.00 15.18 C +ATOM 423 C LEU A 54 28.889 46.585 -0.617 1.00 16.04 C +ATOM 424 O LEU A 54 27.765 47.018 -0.790 1.00 10.23 O +ATOM 425 CB LEU A 54 29.160 46.143 1.834 1.00 16.01 C +ATOM 426 CG LEU A 54 29.921 46.397 3.118 1.00 12.71 C +ATOM 427 CD1 LEU A 54 29.057 45.996 4.296 1.00 16.13 C +ATOM 428 CD2 LEU A 54 31.182 45.575 3.130 1.00 15.28 C +ATOM 429 N PRO A 55 29.452 45.794 -1.484 1.00 18.14 N +ATOM 430 CA PRO A 55 28.772 45.404 -2.701 1.00 12.87 C +ATOM 431 C PRO A 55 27.689 44.421 -2.494 1.00 13.22 C +ATOM 432 O PRO A 55 27.780 43.571 -1.631 1.00 21.73 O +ATOM 433 CB PRO A 55 29.799 44.681 -3.523 1.00 14.95 C +ATOM 434 CG PRO A 55 31.135 44.748 -2.782 1.00 22.68 C +ATOM 435 CD PRO A 55 30.903 45.495 -1.469 1.00 17.39 C +ATOM 436 N GLY A 56 26.693 44.543 -3.325 1.00 18.53 N +ATOM 437 CA GLY A 56 25.516 43.672 -3.333 1.00 25.60 C +ATOM 438 C GLY A 56 24.640 43.753 -2.089 1.00 30.11 C +ATOM 439 O GLY A 56 24.153 42.652 -1.615 1.00 16.08 O +ATOM 440 N ARG A 57 24.485 45.061 -1.620 1.00 25.83 N +ATOM 441 CA ARG A 57 23.687 45.435 -0.424 1.00 19.47 C +ATOM 442 C ARG A 57 23.371 46.924 -0.346 1.00 17.78 C +ATOM 443 O ARG A 57 24.232 47.753 -0.667 1.00 19.83 O +ATOM 444 CB ARG A 57 24.537 45.152 0.818 1.00 12.08 C +ATOM 445 CG ARG A 57 24.618 43.679 1.110 1.00 10.86 C +ATOM 446 CD ARG A 57 25.917 43.176 1.798 1.00 20.68 C +ATOM 447 NE ARG A 57 27.100 43.036 0.941 1.00 22.48 N +ATOM 448 CZ ARG A 57 28.304 42.606 1.357 1.00 27.14 C +ATOM 449 NH1 ARG A 57 28.548 42.237 2.615 1.00 31.64 N +ATOM 450 NH2 ARG A 57 29.315 42.532 0.492 1.00 25.75 N +ATOM 451 N LYS A 58 22.162 47.316 0.082 1.00 14.15 N +ATOM 452 CA LYS A 58 21.929 48.764 0.194 1.00 7.29 C +ATOM 453 C LYS A 58 22.691 49.245 1.447 1.00 14.92 C +ATOM 454 O LYS A 58 22.441 48.759 2.560 1.00 13.65 O +ATOM 455 CB LYS A 58 20.500 49.045 0.434 1.00 9.38 C +ATOM 456 CG LYS A 58 20.184 50.506 0.431 1.00 13.22 C +ATOM 457 CD LYS A 58 18.695 50.611 0.393 1.00 13.53 C +ATOM 458 CE LYS A 58 18.095 52.030 0.299 1.00 21.63 C +ATOM 459 NZ LYS A 58 16.648 51.915 -0.069 1.00 17.58 N +ATOM 460 N ASN A 59 23.628 50.175 1.307 1.00 17.05 N +ATOM 461 CA ASN A 59 24.385 50.696 2.461 1.00 17.36 C +ATOM 462 C ASN A 59 23.781 51.985 3.031 1.00 17.49 C +ATOM 463 O ASN A 59 23.827 53.002 2.325 1.00 16.05 O +ATOM 464 CB ASN A 59 25.829 51.051 2.105 1.00 6.27 C +ATOM 465 CG ASN A 59 26.639 49.873 1.595 1.00 5.60 C +ATOM 466 OD1 ASN A 59 27.806 49.828 1.809 1.00 11.33 O +ATOM 467 ND2 ASN A 59 26.116 49.087 0.686 1.00 8.63 N +ATOM 468 N ILE A 60 23.245 51.931 4.285 1.00 13.40 N +ATOM 469 CA ILE A 60 22.612 53.022 5.062 1.00 3.79 C +ATOM 470 C ILE A 60 23.527 53.482 6.171 1.00 12.62 C +ATOM 471 O ILE A 60 23.934 52.693 7.047 1.00 9.43 O +ATOM 472 CB ILE A 60 21.287 52.516 5.568 1.00 14.57 C +ATOM 473 CG1 ILE A 60 20.422 52.310 4.331 1.00 13.76 C +ATOM 474 CG2 ILE A 60 20.601 53.527 6.480 1.00 15.38 C +ATOM 475 CD1 ILE A 60 19.437 51.222 4.557 1.00 13.88 C +ATOM 476 N ILE A 61 23.908 54.761 6.122 1.00 6.28 N +ATOM 477 CA ILE A 61 24.812 55.294 7.124 1.00 10.58 C +ATOM 478 C ILE A 61 24.088 56.298 7.964 1.00 12.62 C +ATOM 479 O ILE A 61 23.476 57.168 7.377 1.00 7.49 O +ATOM 480 CB ILE A 61 25.925 56.043 6.446 1.00 9.16 C +ATOM 481 CG1 ILE A 61 26.459 55.285 5.223 1.00 1.00 C +ATOM 482 CG2 ILE A 61 27.001 56.442 7.426 1.00 8.69 C +ATOM 483 CD1 ILE A 61 27.132 53.993 5.604 1.00 13.61 C +ATOM 484 N LEU A 62 24.193 56.163 9.308 1.00 9.13 N +ATOM 485 CA LEU A 62 23.559 57.018 10.314 1.00 5.12 C +ATOM 486 C LEU A 62 24.565 58.094 10.752 1.00 13.44 C +ATOM 487 O LEU A 62 25.687 57.824 11.176 1.00 14.02 O +ATOM 488 CB LEU A 62 23.309 56.081 11.482 1.00 16.26 C +ATOM 489 CG LEU A 62 22.113 56.221 12.423 1.00 25.58 C +ATOM 490 CD1 LEU A 62 21.036 57.217 11.974 1.00 20.45 C +ATOM 491 CD2 LEU A 62 21.524 54.824 12.580 1.00 18.43 C +ATOM 492 N SER A 63 24.173 59.344 10.626 1.00 6.22 N +ATOM 493 CA SER A 63 25.064 60.400 11.035 1.00 14.99 C +ATOM 494 C SER A 63 24.151 61.566 11.273 1.00 14.94 C +ATOM 495 O SER A 63 23.074 61.643 10.669 1.00 13.06 O +ATOM 496 CB SER A 63 26.146 60.775 10.013 1.00 15.60 C +ATOM 497 OG SER A 63 26.518 62.190 10.114 1.00 17.77 O +ATOM 498 N SER A 64 24.553 62.451 12.157 1.00 21.04 N +ATOM 499 CA SER A 64 23.712 63.639 12.425 1.00 20.59 C +ATOM 500 C SER A 64 23.899 64.670 11.302 1.00 18.63 C +ATOM 501 O SER A 64 22.992 65.454 11.002 1.00 23.34 O +ATOM 502 CB SER A 64 24.118 64.290 13.731 1.00 13.26 C +ATOM 503 OG SER A 64 25.537 64.405 13.745 1.00 22.72 O +ATOM 504 N GLN A 65 25.095 64.602 10.701 1.00 22.89 N +ATOM 505 CA GLN A 65 25.551 65.457 9.600 1.00 36.35 C +ATOM 506 C GLN A 65 25.118 65.006 8.211 1.00 38.14 C +ATOM 507 O GLN A 65 24.847 63.832 7.960 1.00 37.72 O +ATOM 508 CB GLN A 65 27.069 65.763 9.644 1.00 40.68 C +ATOM 509 CG GLN A 65 27.576 66.169 11.054 1.00 55.67 C +ATOM 510 CD GLN A 65 27.034 67.494 11.597 1.00 70.44 C +ATOM 511 OE1 GLN A 65 26.166 68.170 11.005 1.00 71.65 O +ATOM 512 NE2 GLN A 65 27.594 67.905 12.732 1.00 79.39 N +ATOM 513 N PRO A 66 25.061 65.970 7.302 1.00 41.97 N +ATOM 514 CA PRO A 66 24.663 65.719 5.923 1.00 44.15 C +ATOM 515 C PRO A 66 25.604 64.677 5.304 1.00 33.44 C +ATOM 516 O PRO A 66 26.767 64.629 5.660 1.00 30.04 O +ATOM 517 CB PRO A 66 24.665 67.092 5.229 1.00 48.98 C +ATOM 518 CG PRO A 66 25.070 68.119 6.287 1.00 50.53 C +ATOM 519 CD PRO A 66 25.627 67.332 7.459 1.00 48.31 C +ATOM 520 N GLY A 67 25.140 63.816 4.401 1.00 25.60 N +ATOM 521 CA GLY A 67 26.104 62.862 3.920 1.00 20.52 C +ATOM 522 C GLY A 67 27.190 63.503 3.115 1.00 21.18 C +ATOM 523 O GLY A 67 27.079 64.645 2.737 1.00 27.62 O +ATOM 524 N THR A 68 28.235 62.757 2.823 1.00 20.32 N +ATOM 525 CA THR A 68 29.342 63.274 1.987 1.00 22.65 C +ATOM 526 C THR A 68 29.825 62.257 0.902 1.00 13.18 C +ATOM 527 O THR A 68 30.987 62.131 0.508 1.00 16.80 O +ATOM 528 CB THR A 68 30.476 63.699 2.890 1.00 29.61 C +ATOM 529 OG1 THR A 68 31.052 62.541 3.528 1.00 26.16 O +ATOM 530 CG2 THR A 68 29.840 64.672 3.898 1.00 33.79 C +ATOM 531 N ASP A 69 28.919 61.495 0.398 1.00 12.80 N +ATOM 532 CA ASP A 69 29.308 60.516 -0.605 1.00 12.18 C +ATOM 533 C ASP A 69 27.998 60.035 -1.105 1.00 11.35 C +ATOM 534 O ASP A 69 27.157 59.648 -0.290 1.00 12.94 O +ATOM 535 CB ASP A 69 30.078 59.415 0.080 1.00 12.52 C +ATOM 536 CG ASP A 69 30.498 58.400 -0.917 1.00 13.47 C +ATOM 537 OD1 ASP A 69 29.737 57.983 -1.742 1.00 11.72 O +ATOM 538 OD2 ASP A 69 31.734 57.985 -0.782 1.00 12.63 O +ATOM 539 N ASP A 70 27.805 60.107 -2.413 1.00 14.00 N +ATOM 540 CA ASP A 70 26.529 59.696 -3.031 1.00 8.45 C +ATOM 541 C ASP A 70 26.450 58.233 -3.299 1.00 10.78 C +ATOM 542 O ASP A 70 25.447 57.727 -3.816 1.00 12.70 O +ATOM 543 CB ASP A 70 26.098 60.468 -4.278 1.00 17.27 C +ATOM 544 CG ASP A 70 25.569 61.821 -3.873 1.00 39.02 C +ATOM 545 OD1 ASP A 70 25.223 62.095 -2.725 1.00 43.16 O +ATOM 546 OD2 ASP A 70 25.582 62.695 -4.851 1.00 50.77 O +ATOM 547 N ARG A 71 27.489 57.520 -2.962 1.00 4.80 N +ATOM 548 CA ARG A 71 27.328 56.098 -3.256 1.00 9.97 C +ATOM 549 C ARG A 71 26.456 55.396 -2.202 1.00 10.38 C +ATOM 550 O ARG A 71 25.994 54.290 -2.431 1.00 12.41 O +ATOM 551 CB ARG A 71 28.585 55.268 -3.495 1.00 12.17 C +ATOM 552 CG ARG A 71 29.717 55.877 -4.332 1.00 10.90 C +ATOM 553 CD ARG A 71 30.897 56.133 -3.391 1.00 15.34 C +ATOM 554 NE ARG A 71 31.988 55.304 -3.641 1.00 18.65 N +ATOM 555 CZ ARG A 71 33.029 55.226 -2.911 1.00 19.16 C +ATOM 556 NH1 ARG A 71 33.191 55.931 -1.790 1.00 16.85 N +ATOM 557 NH2 ARG A 71 33.939 54.373 -3.349 1.00 28.25 N +ATOM 558 N VAL A 72 26.236 56.048 -1.060 1.00 10.25 N +ATOM 559 CA VAL A 72 25.458 55.438 0.003 1.00 7.98 C +ATOM 560 C VAL A 72 24.312 56.322 0.452 1.00 7.12 C +ATOM 561 O VAL A 72 24.297 57.457 0.122 1.00 11.50 O +ATOM 562 CB VAL A 72 26.432 55.146 1.156 1.00 10.39 C +ATOM 563 CG1 VAL A 72 27.624 54.341 0.637 1.00 12.14 C +ATOM 564 CG2 VAL A 72 26.891 56.480 1.826 1.00 4.75 C +ATOM 565 N THR A 73 23.349 55.783 1.202 1.00 4.74 N +ATOM 566 CA THR A 73 22.192 56.479 1.716 1.00 8.66 C +ATOM 567 C THR A 73 22.402 56.891 3.105 1.00 14.07 C +ATOM 568 O THR A 73 22.625 55.993 3.907 1.00 8.56 O +ATOM 569 CB THR A 73 21.085 55.457 1.781 1.00 11.82 C +ATOM 570 OG1 THR A 73 20.787 55.021 0.466 1.00 21.83 O +ATOM 571 CG2 THR A 73 19.857 56.042 2.395 1.00 9.30 C +ATOM 572 N TRP A 74 22.307 58.211 3.331 1.00 13.06 N +ATOM 573 CA TRP A 74 22.499 58.859 4.610 1.00 12.34 C +ATOM 574 C TRP A 74 21.186 59.150 5.278 1.00 13.57 C +ATOM 575 O TRP A 74 20.283 59.677 4.619 1.00 9.58 O +ATOM 576 CB TRP A 74 23.234 60.175 4.335 1.00 11.54 C +ATOM 577 CG TRP A 74 24.640 59.997 3.802 1.00 1.00 C +ATOM 578 CD1 TRP A 74 25.010 59.892 2.494 1.00 9.96 C +ATOM 579 CD2 TRP A 74 25.839 59.934 4.536 1.00 6.82 C +ATOM 580 NE1 TRP A 74 26.371 59.776 2.375 1.00 5.01 N +ATOM 581 CE2 TRP A 74 26.904 59.779 3.630 1.00 3.04 C +ATOM 582 CE3 TRP A 74 26.108 59.955 5.902 1.00 9.61 C +ATOM 583 CZ2 TRP A 74 28.209 59.634 4.038 1.00 6.08 C +ATOM 584 CZ3 TRP A 74 27.409 59.833 6.290 1.00 4.70 C +ATOM 585 CH2 TRP A 74 28.455 59.708 5.392 1.00 7.07 C +ATOM 586 N VAL A 75 21.083 58.789 6.584 1.00 3.72 N +ATOM 587 CA VAL A 75 19.855 58.984 7.392 1.00 6.44 C +ATOM 588 C VAL A 75 20.248 59.617 8.733 1.00 10.77 C +ATOM 589 O VAL A 75 21.400 59.575 9.173 1.00 11.66 O +ATOM 590 CB VAL A 75 19.108 57.693 7.622 1.00 5.02 C +ATOM 591 CG1 VAL A 75 18.449 57.240 6.313 1.00 6.12 C +ATOM 592 CG2 VAL A 75 20.142 56.667 8.185 1.00 5.84 C +ATOM 593 N LYS A 76 19.303 60.234 9.407 1.00 12.55 N +ATOM 594 CA LYS A 76 19.748 60.860 10.641 1.00 16.28 C +ATOM 595 C LYS A 76 18.986 60.393 11.857 1.00 17.94 C +ATOM 596 O LYS A 76 18.915 61.093 12.863 1.00 8.53 O +ATOM 597 CB LYS A 76 19.556 62.385 10.522 1.00 21.95 C +ATOM 598 CG LYS A 76 20.094 62.992 9.233 1.00 29.33 C +ATOM 599 CD LYS A 76 20.332 64.493 9.344 1.00 35.08 C +ATOM 600 CE LYS A 76 20.339 65.153 7.977 1.00 43.46 C +ATOM 601 NZ LYS A 76 20.624 66.605 8.055 1.00 56.42 N +ATOM 602 N SER A 77 18.388 59.233 11.798 1.00 5.50 N +ATOM 603 CA SER A 77 17.672 58.823 12.970 1.00 3.29 C +ATOM 604 C SER A 77 17.431 57.397 12.788 1.00 6.59 C +ATOM 605 O SER A 77 17.477 56.898 11.659 1.00 10.55 O +ATOM 606 CB SER A 77 16.414 59.607 13.217 1.00 6.51 C +ATOM 607 OG SER A 77 15.307 59.122 12.476 1.00 15.04 O +ATOM 608 N VAL A 78 17.198 56.716 13.859 1.00 12.80 N +ATOM 609 CA VAL A 78 17.005 55.295 13.766 1.00 5.35 C +ATOM 610 C VAL A 78 15.777 54.995 12.948 1.00 10.47 C +ATOM 611 O VAL A 78 15.729 54.089 12.068 1.00 9.71 O +ATOM 612 CB VAL A 78 16.875 54.677 15.192 1.00 11.80 C +ATOM 613 CG1 VAL A 78 16.161 53.328 15.154 1.00 11.09 C +ATOM 614 CG2 VAL A 78 18.230 54.508 15.859 1.00 5.71 C +ATOM 615 N ASP A 79 14.748 55.739 13.248 1.00 9.83 N +ATOM 616 CA ASP A 79 13.566 55.436 12.520 1.00 10.68 C +ATOM 617 C ASP A 79 13.707 55.662 11.006 1.00 9.55 C +ATOM 618 O ASP A 79 13.113 54.957 10.180 1.00 10.49 O +ATOM 619 CB ASP A 79 12.256 55.892 13.239 1.00 30.32 C +ATOM 620 CG ASP A 79 11.831 55.109 14.499 1.00 44.37 C +ATOM 621 OD1 ASP A 79 11.431 53.930 14.521 1.00 45.52 O +ATOM 622 OD2 ASP A 79 11.825 55.860 15.582 1.00 52.96 O +ATOM 623 N GLU A 80 14.515 56.652 10.658 1.00 9.21 N +ATOM 624 CA GLU A 80 14.721 56.947 9.289 1.00 8.47 C +ATOM 625 C GLU A 80 15.501 55.812 8.637 1.00 12.97 C +ATOM 626 O GLU A 80 15.256 55.430 7.443 1.00 9.73 O +ATOM 627 CB GLU A 80 15.510 58.284 9.122 1.00 11.70 C +ATOM 628 CG GLU A 80 15.150 59.054 7.862 1.00 16.58 C +ATOM 629 CD GLU A 80 16.217 59.990 7.326 1.00 23.85 C +ATOM 630 OE1 GLU A 80 16.852 60.637 8.269 1.00 20.66 O +ATOM 631 OE2 GLU A 80 16.376 60.217 6.108 1.00 21.08 O +ATOM 632 N ALA A 81 16.466 55.289 9.400 1.00 4.53 N +ATOM 633 CA ALA A 81 17.234 54.249 8.794 1.00 6.25 C +ATOM 634 C ALA A 81 16.415 53.000 8.537 1.00 11.00 C +ATOM 635 O ALA A 81 16.649 52.229 7.609 1.00 9.75 O +ATOM 636 CB ALA A 81 18.565 54.011 9.436 1.00 12.76 C +ATOM 637 N ILE A 82 15.432 52.773 9.350 1.00 6.37 N +ATOM 638 CA ILE A 82 14.606 51.569 9.151 1.00 6.98 C +ATOM 639 C ILE A 82 13.683 51.825 7.958 1.00 17.44 C +ATOM 640 O ILE A 82 13.510 51.009 7.040 1.00 12.18 O +ATOM 641 CB ILE A 82 13.780 51.383 10.399 1.00 9.38 C +ATOM 642 CG1 ILE A 82 14.753 51.102 11.550 1.00 15.99 C +ATOM 643 CG2 ILE A 82 12.775 50.268 10.211 1.00 10.62 C +ATOM 644 CD1 ILE A 82 14.021 50.668 12.817 1.00 15.75 C +ATOM 645 N ALA A 83 13.084 53.002 7.957 1.00 11.91 N +ATOM 646 CA ALA A 83 12.212 53.310 6.835 1.00 12.41 C +ATOM 647 C ALA A 83 12.957 53.252 5.492 1.00 13.22 C +ATOM 648 O ALA A 83 12.387 52.884 4.476 1.00 21.13 O +ATOM 649 CB ALA A 83 11.608 54.686 7.012 1.00 4.62 C +ATOM 650 N ALA A 84 14.219 53.619 5.453 1.00 9.49 N +ATOM 651 CA ALA A 84 14.943 53.593 4.198 1.00 7.32 C +ATOM 652 C ALA A 84 15.166 52.195 3.648 1.00 14.06 C +ATOM 653 O ALA A 84 15.428 52.043 2.471 1.00 15.25 O +ATOM 654 CB ALA A 84 16.290 54.287 4.317 1.00 2.65 C +ATOM 655 N CYS A 85 15.067 51.173 4.491 1.00 11.56 N +ATOM 656 CA CYS A 85 15.293 49.834 4.022 1.00 13.25 C +ATOM 657 C CYS A 85 14.111 49.274 3.261 1.00 20.73 C +ATOM 658 O CYS A 85 14.190 48.261 2.531 1.00 30.13 O +ATOM 659 CB CYS A 85 15.544 48.941 5.267 1.00 8.70 C +ATOM 660 SG CYS A 85 17.142 49.276 6.026 1.00 10.90 S +ATOM 661 N GLY A 86 12.986 49.906 3.461 1.00 25.44 N +ATOM 662 CA GLY A 86 11.769 49.440 2.825 1.00 29.94 C +ATOM 663 C GLY A 86 11.215 48.224 3.610 1.00 33.02 C +ATOM 664 O GLY A 86 11.449 48.027 4.846 1.00 25.40 O +ATOM 665 N ASP A 87 10.474 47.404 2.851 1.00 38.82 N +ATOM 666 CA ASP A 87 9.823 46.195 3.315 1.00 44.83 C +ATOM 667 C ASP A 87 10.608 44.861 3.099 1.00 36.05 C +ATOM 668 O ASP A 87 10.032 43.840 2.748 1.00 42.23 O +ATOM 669 CB ASP A 87 8.338 46.191 2.839 1.00 66.05 C +ATOM 670 CG ASP A 87 7.521 44.952 3.167 1.00 85.19 C +ATOM 671 OD1 ASP A 87 7.838 44.431 4.336 1.00 91.22 O +ATOM 672 OD2 ASP A 87 6.713 44.438 2.388 1.00 90.88 O +ATOM 673 N VAL A 88 11.929 44.827 3.307 1.00 19.73 N +ATOM 674 CA VAL A 88 12.703 43.599 3.142 1.00 8.52 C +ATOM 675 C VAL A 88 12.469 42.613 4.279 1.00 16.33 C +ATOM 676 O VAL A 88 11.991 42.974 5.320 1.00 15.40 O +ATOM 677 CB VAL A 88 14.122 43.889 3.011 1.00 12.37 C +ATOM 678 CG1 VAL A 88 14.105 44.749 1.773 1.00 18.21 C +ATOM 679 CG2 VAL A 88 14.508 44.743 4.257 1.00 14.90 C +ATOM 680 N PRO A 89 12.781 41.365 4.078 1.00 15.63 N +ATOM 681 CA PRO A 89 12.566 40.393 5.099 1.00 19.68 C +ATOM 682 C PRO A 89 13.527 40.508 6.323 1.00 20.14 C +ATOM 683 O PRO A 89 13.163 40.124 7.432 1.00 25.02 O +ATOM 684 CB PRO A 89 12.613 39.055 4.379 1.00 20.59 C +ATOM 685 CG PRO A 89 12.948 39.340 2.941 1.00 24.22 C +ATOM 686 CD PRO A 89 13.448 40.770 2.921 1.00 26.56 C +ATOM 687 N GLU A 90 14.739 41.070 6.140 1.00 10.40 N +ATOM 688 CA GLU A 90 15.687 41.225 7.212 1.00 9.30 C +ATOM 689 C GLU A 90 16.724 42.316 6.899 1.00 10.50 C +ATOM 690 O GLU A 90 17.371 42.368 5.818 1.00 10.55 O +ATOM 691 CB GLU A 90 16.408 39.923 7.456 1.00 7.53 C +ATOM 692 CG GLU A 90 17.582 39.956 8.480 1.00 8.61 C +ATOM 693 CD GLU A 90 18.206 38.557 8.575 1.00 13.88 C +ATOM 694 OE1 GLU A 90 18.290 37.770 7.600 1.00 11.73 O +ATOM 695 OE2 GLU A 90 18.537 38.205 9.784 1.00 11.55 O +ATOM 696 N ILE A 91 16.892 43.165 7.894 1.00 6.45 N +ATOM 697 CA ILE A 91 17.814 44.295 7.896 1.00 5.91 C +ATOM 698 C ILE A 91 19.040 43.978 8.732 1.00 5.99 C +ATOM 699 O ILE A 91 18.919 43.560 9.872 1.00 12.25 O +ATOM 700 CB ILE A 91 17.034 45.467 8.548 1.00 6.77 C +ATOM 701 CG1 ILE A 91 15.886 45.839 7.624 1.00 9.43 C +ATOM 702 CG2 ILE A 91 17.985 46.636 8.745 1.00 4.41 C +ATOM 703 CD1 ILE A 91 14.965 46.917 8.145 1.00 3.32 C +ATOM 704 N MET A 92 20.241 44.134 8.232 1.00 1.00 N +ATOM 705 CA MET A 92 21.399 43.813 9.039 1.00 1.39 C +ATOM 706 C MET A 92 22.043 45.022 9.679 1.00 11.66 C +ATOM 707 O MET A 92 22.483 45.864 8.932 1.00 15.35 O +ATOM 708 CB MET A 92 22.531 43.124 8.253 1.00 4.44 C +ATOM 709 CG MET A 92 22.035 41.863 7.554 1.00 6.12 C +ATOM 710 SD MET A 92 21.394 40.596 8.700 1.00 12.39 S +ATOM 711 CE MET A 92 22.981 40.144 9.472 1.00 10.77 C +ATOM 712 N VAL A 93 22.120 45.121 11.038 1.00 7.72 N +ATOM 713 CA VAL A 93 22.797 46.260 11.675 1.00 1.00 C +ATOM 714 C VAL A 93 24.246 45.819 11.850 1.00 5.94 C +ATOM 715 O VAL A 93 24.559 44.797 12.529 1.00 3.13 O +ATOM 716 CB VAL A 93 22.107 46.625 12.946 1.00 1.09 C +ATOM 717 CG1 VAL A 93 22.830 47.761 13.643 1.00 1.00 C +ATOM 718 CG2 VAL A 93 20.695 46.988 12.593 1.00 1.00 C +ATOM 719 N ILE A 94 25.198 46.537 11.252 1.00 5.81 N +ATOM 720 CA ILE A 94 26.606 46.109 11.353 1.00 4.26 C +ATOM 721 C ILE A 94 27.638 46.787 12.235 1.00 10.53 C +ATOM 722 O ILE A 94 28.849 46.463 12.196 1.00 8.35 O +ATOM 723 CB ILE A 94 27.130 45.863 9.951 1.00 11.22 C +ATOM 724 CG1 ILE A 94 27.269 47.213 9.230 1.00 14.96 C +ATOM 725 CG2 ILE A 94 26.059 45.054 9.266 1.00 5.89 C +ATOM 726 CD1 ILE A 94 28.168 47.163 7.986 1.00 14.92 C +ATOM 727 N GLY A 95 27.203 47.718 13.050 1.00 4.88 N +ATOM 728 CA GLY A 95 28.197 48.359 13.926 1.00 15.71 C +ATOM 729 C GLY A 95 28.203 49.868 13.699 1.00 10.26 C +ATOM 730 O GLY A 95 27.554 50.344 12.744 1.00 8.30 O +ATOM 731 N GLY A 96 28.903 50.618 14.549 1.00 5.97 N +ATOM 732 CA GLY A 96 29.657 50.098 15.654 1.00 7.78 C +ATOM 733 C GLY A 96 28.865 50.070 16.953 1.00 9.94 C +ATOM 734 O GLY A 96 27.630 49.903 17.028 1.00 9.00 O +ATOM 735 N GLY A 97 29.616 50.248 18.007 1.00 5.33 N +ATOM 736 CA GLY A 97 28.999 50.206 19.327 1.00 9.51 C +ATOM 737 C GLY A 97 27.808 51.082 19.586 1.00 6.48 C +ATOM 738 O GLY A 97 26.768 50.620 20.059 1.00 6.95 O +ATOM 739 N ARG A 98 27.977 52.364 19.292 1.00 13.32 N +ATOM 740 CA ARG A 98 26.892 53.291 19.517 1.00 12.61 C +ATOM 741 C ARG A 98 25.698 52.831 18.743 1.00 11.76 C +ATOM 742 O ARG A 98 24.618 52.895 19.257 1.00 14.11 O +ATOM 743 CB ARG A 98 27.225 54.777 19.312 1.00 20.34 C +ATOM 744 CG ARG A 98 25.988 55.616 19.668 1.00 48.53 C +ATOM 745 CD ARG A 98 26.047 57.144 19.458 1.00 67.81 C +ATOM 746 NE ARG A 98 24.710 57.774 19.490 1.00 80.17 N +ATOM 747 CZ ARG A 98 24.361 58.871 18.795 1.00 91.16 C +ATOM 748 NH1 ARG A 98 25.219 59.507 17.986 1.00 94.35 N +ATOM 749 NH2 ARG A 98 23.110 59.345 18.903 1.00 94.99 N +ATOM 750 N VAL A 99 25.900 52.336 17.511 1.00 4.11 N +ATOM 751 CA VAL A 99 24.758 51.851 16.721 1.00 7.52 C +ATOM 752 C VAL A 99 24.065 50.574 17.219 1.00 1.00 C +ATOM 753 O VAL A 99 22.829 50.446 17.233 1.00 2.06 O +ATOM 754 CB VAL A 99 25.224 51.696 15.266 1.00 10.50 C +ATOM 755 CG1 VAL A 99 24.187 51.000 14.390 1.00 1.07 C +ATOM 756 CG2 VAL A 99 25.493 53.106 14.760 1.00 5.75 C +ATOM 757 N TYR A 100 24.868 49.639 17.648 1.00 4.04 N +ATOM 758 CA TYR A 100 24.288 48.429 18.115 1.00 4.03 C +ATOM 759 C TYR A 100 23.432 48.679 19.332 1.00 9.48 C +ATOM 760 O TYR A 100 22.359 48.097 19.542 1.00 7.58 O +ATOM 761 CB TYR A 100 25.418 47.487 18.576 1.00 8.68 C +ATOM 762 CG TYR A 100 26.220 46.782 17.533 1.00 5.18 C +ATOM 763 CD1 TYR A 100 25.626 46.145 16.444 1.00 1.00 C +ATOM 764 CD2 TYR A 100 27.595 46.707 17.696 1.00 8.46 C +ATOM 765 CE1 TYR A 100 26.443 45.489 15.507 1.00 1.00 C +ATOM 766 CE2 TYR A 100 28.416 46.044 16.772 1.00 8.40 C +ATOM 767 CZ TYR A 100 27.829 45.432 15.664 1.00 8.34 C +ATOM 768 OH TYR A 100 28.659 44.789 14.728 1.00 9.52 O +ATOM 769 N GLU A 101 23.918 49.570 20.206 1.00 8.87 N +ATOM 770 CA GLU A 101 23.160 49.849 21.439 1.00 4.16 C +ATOM 771 C GLU A 101 21.805 50.346 21.108 1.00 6.83 C +ATOM 772 O GLU A 101 20.789 50.098 21.750 1.00 11.10 O +ATOM 773 CB GLU A 101 23.938 50.989 22.119 1.00 14.73 C +ATOM 774 CG GLU A 101 23.849 51.037 23.634 1.00 30.30 C +ATOM 775 CD GLU A 101 23.949 52.438 24.217 1.00 39.35 C +ATOM 776 OE1 GLU A 101 25.161 52.941 24.200 1.00 34.86 O +ATOM 777 OE2 GLU A 101 23.001 53.001 24.741 1.00 44.25 O +ATOM 778 N GLN A 102 21.771 51.119 20.078 1.00 8.62 N +ATOM 779 CA GLN A 102 20.493 51.664 19.693 1.00 8.84 C +ATOM 780 C GLN A 102 19.570 50.725 18.983 1.00 12.63 C +ATOM 781 O GLN A 102 18.353 50.800 19.183 1.00 12.30 O +ATOM 782 CB GLN A 102 20.661 52.866 18.781 1.00 12.79 C +ATOM 783 CG GLN A 102 21.120 54.079 19.569 1.00 14.59 C +ATOM 784 CD GLN A 102 21.543 55.160 18.632 1.00 23.97 C +ATOM 785 OE1 GLN A 102 20.773 56.072 18.397 1.00 31.87 O +ATOM 786 NE2 GLN A 102 22.760 55.060 18.090 1.00 21.99 N +ATOM 787 N PHE A 103 20.112 49.849 18.157 1.00 9.34 N +ATOM 788 CA PHE A 103 19.216 48.927 17.476 1.00 8.31 C +ATOM 789 C PHE A 103 18.774 47.756 18.317 1.00 7.82 C +ATOM 790 O PHE A 103 17.729 47.119 18.048 1.00 13.29 O +ATOM 791 CB PHE A 103 19.917 48.397 16.207 1.00 7.08 C +ATOM 792 CG PHE A 103 19.671 49.467 15.177 1.00 10.00 C +ATOM 793 CD1 PHE A 103 18.507 49.421 14.398 1.00 10.45 C +ATOM 794 CD2 PHE A 103 20.558 50.532 15.012 1.00 6.00 C +ATOM 795 CE1 PHE A 103 18.215 50.419 13.463 1.00 13.29 C +ATOM 796 CE2 PHE A 103 20.273 51.518 14.073 1.00 2.89 C +ATOM 797 CZ PHE A 103 19.115 51.469 13.301 1.00 7.14 C +ATOM 798 N LEU A 104 19.612 47.436 19.328 1.00 7.11 N +ATOM 799 CA LEU A 104 19.333 46.282 20.237 1.00 9.49 C +ATOM 800 C LEU A 104 17.905 46.040 20.655 1.00 11.17 C +ATOM 801 O LEU A 104 17.367 44.945 20.460 1.00 8.35 O +ATOM 802 CB LEU A 104 20.350 46.117 21.394 1.00 11.62 C +ATOM 803 CG LEU A 104 20.241 44.858 22.305 1.00 20.39 C +ATOM 804 CD1 LEU A 104 20.630 43.582 21.597 1.00 16.07 C +ATOM 805 CD2 LEU A 104 21.229 44.989 23.462 1.00 24.67 C +ATOM 806 N PRO A 105 17.272 47.046 21.247 1.00 9.96 N +ATOM 807 CA PRO A 105 15.903 46.865 21.664 1.00 12.23 C +ATOM 808 C PRO A 105 14.933 46.582 20.537 1.00 12.23 C +ATOM 809 O PRO A 105 13.788 46.144 20.761 1.00 16.23 O +ATOM 810 CB PRO A 105 15.426 48.177 22.288 1.00 5.87 C +ATOM 811 CG PRO A 105 16.506 49.206 21.979 1.00 10.61 C +ATOM 812 CD PRO A 105 17.694 48.449 21.386 1.00 8.17 C +ATOM 813 N LYS A 106 15.356 46.869 19.323 1.00 12.73 N +ATOM 814 CA LYS A 106 14.438 46.640 18.234 1.00 15.31 C +ATOM 815 C LYS A 106 14.701 45.309 17.510 1.00 17.04 C +ATOM 816 O LYS A 106 13.892 44.786 16.736 1.00 15.96 O +ATOM 817 CB LYS A 106 14.713 47.748 17.254 1.00 15.88 C +ATOM 818 CG LYS A 106 14.104 49.080 17.675 1.00 22.81 C +ATOM 819 CD LYS A 106 14.088 50.052 16.524 1.00 29.83 C +ATOM 820 CE LYS A 106 12.765 50.746 16.439 1.00 33.06 C +ATOM 821 NZ LYS A 106 12.409 51.291 17.742 1.00 27.77 N +ATOM 822 N ALA A 107 15.876 44.799 17.774 1.00 12.39 N +ATOM 823 CA ALA A 107 16.295 43.582 17.145 1.00 12.75 C +ATOM 824 C ALA A 107 15.629 42.297 17.539 1.00 10.04 C +ATOM 825 O ALA A 107 15.230 42.086 18.703 1.00 9.34 O +ATOM 826 CB ALA A 107 17.803 43.453 17.297 1.00 10.21 C +ATOM 827 N GLN A 108 15.527 41.404 16.549 1.00 11.05 N +ATOM 828 CA GLN A 108 14.932 40.069 16.799 1.00 15.03 C +ATOM 829 C GLN A 108 15.973 38.917 16.708 1.00 13.70 C +ATOM 830 O GLN A 108 15.704 37.756 17.060 1.00 11.78 O +ATOM 831 CB GLN A 108 13.785 39.762 15.844 1.00 17.43 C +ATOM 832 CG GLN A 108 12.499 40.536 16.129 1.00 36.97 C +ATOM 833 CD GLN A 108 11.407 39.642 16.747 1.00 57.53 C +ATOM 834 OE1 GLN A 108 11.035 38.580 16.177 1.00 65.29 O +ATOM 835 NE2 GLN A 108 10.864 40.063 17.906 1.00 61.53 N +ATOM 836 N LYS A 109 17.173 39.208 16.222 1.00 6.60 N +ATOM 837 CA LYS A 109 18.151 38.175 16.100 1.00 1.00 C +ATOM 838 C LYS A 109 19.547 38.701 16.145 1.00 5.87 C +ATOM 839 O LYS A 109 19.747 39.837 15.704 1.00 5.66 O +ATOM 840 CB LYS A 109 18.115 37.846 14.670 1.00 8.55 C +ATOM 841 CG LYS A 109 17.428 36.609 14.322 1.00 21.19 C +ATOM 842 CD LYS A 109 18.189 36.038 13.138 1.00 19.72 C +ATOM 843 CE LYS A 109 17.396 34.967 12.439 1.00 24.74 C +ATOM 844 NZ LYS A 109 18.133 34.338 11.346 1.00 31.80 N +ATOM 845 N LEU A 110 20.490 37.877 16.665 1.00 1.97 N +ATOM 846 CA LEU A 110 21.847 38.286 16.758 1.00 1.00 C +ATOM 847 C LEU A 110 22.682 37.216 16.181 1.00 8.15 C +ATOM 848 O LEU A 110 22.455 36.032 16.386 1.00 6.67 O +ATOM 849 CB LEU A 110 22.283 38.373 18.228 1.00 7.61 C +ATOM 850 CG LEU A 110 21.405 39.259 19.118 1.00 9.21 C +ATOM 851 CD1 LEU A 110 21.987 39.302 20.548 1.00 4.87 C +ATOM 852 CD2 LEU A 110 21.322 40.659 18.542 1.00 8.66 C +ATOM 853 N TYR A 111 23.669 37.620 15.464 1.00 4.37 N +ATOM 854 CA TYR A 111 24.524 36.678 14.888 1.00 6.60 C +ATOM 855 C TYR A 111 25.845 37.057 15.508 1.00 8.91 C +ATOM 856 O TYR A 111 26.386 38.130 15.211 1.00 4.47 O +ATOM 857 CB TYR A 111 24.637 36.969 13.368 1.00 10.24 C +ATOM 858 CG TYR A 111 23.430 36.724 12.456 1.00 9.27 C +ATOM 859 CD1 TYR A 111 22.345 37.592 12.427 1.00 11.71 C +ATOM 860 CD2 TYR A 111 23.372 35.637 11.590 1.00 7.46 C +ATOM 861 CE1 TYR A 111 21.251 37.420 11.587 1.00 6.21 C +ATOM 862 CE2 TYR A 111 22.286 35.418 10.750 1.00 6.53 C +ATOM 863 CZ TYR A 111 21.223 36.319 10.732 1.00 14.20 C +ATOM 864 OH TYR A 111 20.115 36.124 9.913 1.00 16.73 O +ATOM 865 N LEU A 112 26.391 36.199 16.367 1.00 3.20 N +ATOM 866 CA LEU A 112 27.655 36.588 16.950 1.00 5.20 C +ATOM 867 C LEU A 112 28.769 35.610 16.732 1.00 5.91 C +ATOM 868 O LEU A 112 28.540 34.416 16.634 1.00 9.72 O +ATOM 869 CB LEU A 112 27.488 36.699 18.460 1.00 5.07 C +ATOM 870 CG LEU A 112 26.202 37.429 18.867 1.00 11.76 C +ATOM 871 CD1 LEU A 112 26.108 37.517 20.372 1.00 4.81 C +ATOM 872 CD2 LEU A 112 26.177 38.881 18.352 1.00 11.17 C +ATOM 873 N THR A 113 29.938 36.173 16.633 1.00 1.00 N +ATOM 874 CA THR A 113 31.112 35.401 16.489 1.00 4.39 C +ATOM 875 C THR A 113 31.862 35.655 17.794 1.00 13.56 C +ATOM 876 O THR A 113 32.266 36.798 18.084 1.00 6.81 O +ATOM 877 CB THR A 113 31.981 35.803 15.341 1.00 10.31 C +ATOM 878 OG1 THR A 113 31.296 35.651 14.090 1.00 10.83 O +ATOM 879 CG2 THR A 113 33.247 34.976 15.406 1.00 1.00 C +ATOM 880 N HIS A 114 32.044 34.592 18.608 1.00 12.04 N +ATOM 881 CA HIS A 114 32.758 34.763 19.865 1.00 6.47 C +ATOM 882 C HIS A 114 34.156 34.329 19.536 1.00 8.63 C +ATOM 883 O HIS A 114 34.423 33.181 19.126 1.00 8.99 O +ATOM 884 CB HIS A 114 32.090 33.872 21.018 1.00 2.94 C +ATOM 885 CG HIS A 114 30.665 34.161 21.308 1.00 1.00 C +ATOM 886 ND1 HIS A 114 30.256 35.299 22.012 1.00 10.41 N +ATOM 887 CD2 HIS A 114 29.541 33.478 20.932 1.00 1.00 C +ATOM 888 CE1 HIS A 114 28.872 35.249 22.095 1.00 9.70 C +ATOM 889 NE2 HIS A 114 28.426 34.148 21.411 1.00 6.60 N +ATOM 890 N ILE A 115 35.061 35.235 19.711 1.00 2.21 N +ATOM 891 CA ILE A 115 36.422 34.965 19.431 1.00 1.00 C +ATOM 892 C ILE A 115 37.259 34.798 20.699 1.00 13.33 C +ATOM 893 O ILE A 115 37.190 35.660 21.572 1.00 12.27 O +ATOM 894 CB ILE A 115 37.030 36.141 18.684 1.00 1.00 C +ATOM 895 CG1 ILE A 115 36.099 36.480 17.479 1.00 9.22 C +ATOM 896 CG2 ILE A 115 38.486 35.801 18.249 1.00 4.89 C +ATOM 897 CD1 ILE A 115 36.743 37.303 16.376 1.00 12.15 C +ATOM 898 N ASP A 116 38.051 33.731 20.760 1.00 12.94 N +ATOM 899 CA ASP A 116 38.895 33.485 21.915 1.00 11.35 C +ATOM 900 C ASP A 116 40.193 34.252 21.777 1.00 12.80 C +ATOM 901 O ASP A 116 41.275 33.722 21.540 1.00 15.09 O +ATOM 902 CB ASP A 116 39.109 31.980 22.162 1.00 11.03 C +ATOM 903 CG ASP A 116 37.808 31.302 22.598 1.00 21.60 C +ATOM 904 OD1 ASP A 116 37.045 31.806 23.403 1.00 25.68 O +ATOM 905 OD2 ASP A 116 37.527 30.154 21.986 1.00 14.13 O +ATOM 906 N ALA A 117 40.081 35.561 21.933 1.00 18.49 N +ATOM 907 CA ALA A 117 41.247 36.416 21.816 1.00 12.04 C +ATOM 908 C ALA A 117 41.220 37.442 22.926 1.00 12.20 C +ATOM 909 O ALA A 117 40.179 37.959 23.332 1.00 11.94 O +ATOM 910 CB ALA A 117 41.175 37.132 20.476 1.00 10.48 C +ATOM 911 N GLU A 118 42.367 37.716 23.445 1.00 12.34 N +ATOM 912 CA GLU A 118 42.362 38.685 24.480 1.00 15.77 C +ATOM 913 C GLU A 118 42.924 39.981 23.934 1.00 14.20 C +ATOM 914 O GLU A 118 44.118 40.088 23.643 1.00 20.91 O +ATOM 915 CB GLU A 118 43.194 38.197 25.681 1.00 32.31 C +ATOM 916 CG GLU A 118 43.350 39.384 26.648 1.00 51.92 C +ATOM 917 CD GLU A 118 44.505 39.313 27.610 1.00 64.86 C +ATOM 918 OE1 GLU A 118 45.355 38.315 27.376 1.00 67.24 O +ATOM 919 OE2 GLU A 118 44.632 40.140 28.500 1.00 67.94 O +ATOM 920 N VAL A 119 42.111 41.001 23.776 1.00 26.65 N +ATOM 921 CA VAL A 119 42.642 42.283 23.267 1.00 28.34 C +ATOM 922 C VAL A 119 42.015 43.461 23.999 1.00 27.08 C +ATOM 923 O VAL A 119 40.921 43.405 24.583 1.00 22.42 O +ATOM 924 CB VAL A 119 42.283 42.563 21.820 1.00 26.61 C +ATOM 925 CG1 VAL A 119 42.578 41.413 20.877 1.00 28.06 C +ATOM 926 CG2 VAL A 119 40.821 42.910 21.790 1.00 31.19 C +ATOM 927 N GLU A 120 42.703 44.548 23.950 1.00 34.99 N +ATOM 928 CA GLU A 120 42.138 45.677 24.581 1.00 46.81 C +ATOM 929 C GLU A 120 41.483 46.434 23.432 1.00 38.33 C +ATOM 930 O GLU A 120 41.924 46.346 22.287 1.00 31.81 O +ATOM 931 CB GLU A 120 43.195 46.479 25.378 1.00 67.75 C +ATOM 932 CG GLU A 120 42.771 46.835 26.829 1.00 82.69 C +ATOM 933 CD GLU A 120 43.958 46.954 27.742 1.00 92.90 C +ATOM 934 OE1 GLU A 120 44.750 46.051 27.921 1.00 94.78 O +ATOM 935 OE2 GLU A 120 44.124 48.162 28.216 1.00100.00 O +ATOM 936 N GLY A 121 40.423 47.160 23.731 1.00 38.34 N +ATOM 937 CA GLY A 121 39.725 47.929 22.731 1.00 38.53 C +ATOM 938 C GLY A 121 39.036 49.052 23.473 1.00 41.24 C +ATOM 939 O GLY A 121 39.081 49.089 24.718 1.00 40.59 O +ATOM 940 N ASP A 122 38.425 49.961 22.712 1.00 36.12 N +ATOM 941 CA ASP A 122 37.736 51.073 23.287 1.00 32.42 C +ATOM 942 C ASP A 122 36.269 50.913 23.182 1.00 29.21 C +ATOM 943 O ASP A 122 35.520 51.742 23.670 1.00 37.31 O +ATOM 944 CB ASP A 122 38.158 52.413 22.674 1.00 43.18 C +ATOM 945 CG ASP A 122 38.575 52.340 21.237 1.00 46.95 C +ATOM 946 OD1 ASP A 122 37.936 51.754 20.399 1.00 49.61 O +ATOM 947 OD2 ASP A 122 39.758 52.864 21.029 1.00 45.86 O +ATOM 948 N THR A 123 35.858 49.843 22.538 1.00 13.69 N +ATOM 949 CA THR A 123 34.445 49.624 22.367 1.00 15.14 C +ATOM 950 C THR A 123 34.096 48.206 22.604 1.00 9.20 C +ATOM 951 O THR A 123 34.840 47.279 22.229 1.00 13.40 O +ATOM 952 CB THR A 123 34.078 49.913 20.904 1.00 22.20 C +ATOM 953 OG1 THR A 123 34.991 50.867 20.434 1.00 22.58 O +ATOM 954 CG2 THR A 123 32.666 50.445 20.866 1.00 29.40 C +ATOM 955 N HIS A 124 32.938 48.131 23.174 1.00 6.33 N +ATOM 956 CA HIS A 124 32.274 46.971 23.600 1.00 13.13 C +ATOM 957 C HIS A 124 30.854 46.883 23.122 1.00 16.25 C +ATOM 958 O HIS A 124 30.111 47.894 22.942 1.00 19.83 O +ATOM 959 CB HIS A 124 32.144 47.089 25.128 1.00 16.22 C +ATOM 960 CG HIS A 124 33.487 47.258 25.707 1.00 18.25 C +ATOM 961 ND1 HIS A 124 34.145 46.159 26.283 1.00 18.29 N +ATOM 962 CD2 HIS A 124 34.296 48.366 25.775 1.00 12.92 C +ATOM 963 CE1 HIS A 124 35.349 46.614 26.688 1.00 15.69 C +ATOM 964 NE2 HIS A 124 35.471 47.917 26.385 1.00 13.62 N +ATOM 965 N PHE A 125 30.503 45.605 22.922 1.00 9.14 N +ATOM 966 CA PHE A 125 29.171 45.258 22.478 1.00 13.33 C +ATOM 967 C PHE A 125 28.264 45.571 23.661 1.00 16.39 C +ATOM 968 O PHE A 125 28.699 45.601 24.811 1.00 16.89 O +ATOM 969 CB PHE A 125 29.118 43.739 22.178 1.00 5.63 C +ATOM 970 CG PHE A 125 27.851 43.361 21.421 1.00 9.13 C +ATOM 971 CD1 PHE A 125 27.719 43.709 20.079 1.00 4.28 C +ATOM 972 CD2 PHE A 125 26.811 42.643 22.017 1.00 9.21 C +ATOM 973 CE1 PHE A 125 26.576 43.393 19.347 1.00 4.07 C +ATOM 974 CE2 PHE A 125 25.665 42.296 21.289 1.00 10.13 C +ATOM 975 CZ PHE A 125 25.548 42.665 19.949 1.00 5.84 C +ATOM 976 N PRO A 126 27.030 45.807 23.409 1.00 14.28 N +ATOM 977 CA PRO A 126 26.122 46.086 24.472 1.00 15.85 C +ATOM 978 C PRO A 126 25.839 44.889 25.368 1.00 23.77 C +ATOM 979 O PRO A 126 25.700 43.757 24.915 1.00 26.62 O +ATOM 980 CB PRO A 126 24.791 46.430 23.840 1.00 11.22 C +ATOM 981 CG PRO A 126 24.997 46.494 22.340 1.00 15.18 C +ATOM 982 CD PRO A 126 26.487 46.239 22.104 1.00 19.04 C +ATOM 983 N ASP A 127 25.731 45.151 26.662 1.00 31.61 N +ATOM 984 CA ASP A 127 25.449 44.088 27.591 1.00 39.15 C +ATOM 985 C ASP A 127 23.984 43.657 27.455 1.00 30.77 C +ATOM 986 O ASP A 127 23.093 44.324 27.964 1.00 35.03 O +ATOM 987 CB ASP A 127 25.740 44.512 29.067 1.00 48.67 C +ATOM 988 CG ASP A 127 25.909 43.329 30.044 1.00 61.28 C +ATOM 989 OD1 ASP A 127 26.311 42.212 29.701 1.00 68.06 O +ATOM 990 OD2 ASP A 127 25.611 43.614 31.308 1.00 62.01 O +ATOM 991 N TYR A 128 23.691 42.556 26.797 1.00 20.22 N +ATOM 992 CA TYR A 128 22.279 42.178 26.712 1.00 22.92 C +ATOM 993 C TYR A 128 21.835 41.125 27.706 1.00 27.05 C +ATOM 994 O TYR A 128 22.652 40.325 28.106 1.00 28.43 O +ATOM 995 CB TYR A 128 21.943 41.562 25.385 1.00 21.39 C +ATOM 996 CG TYR A 128 22.775 40.343 25.070 1.00 23.14 C +ATOM 997 CD1 TYR A 128 24.062 40.534 24.570 1.00 18.68 C +ATOM 998 CD2 TYR A 128 22.300 39.038 25.225 1.00 17.86 C +ATOM 999 CE1 TYR A 128 24.888 39.459 24.245 1.00 16.04 C +ATOM 1000 CE2 TYR A 128 23.103 37.951 24.869 1.00 19.13 C +ATOM 1001 CZ TYR A 128 24.399 38.164 24.394 1.00 16.10 C +ATOM 1002 OH TYR A 128 25.219 37.146 24.075 1.00 22.80 O +ATOM 1003 N GLU A 129 20.534 41.135 28.061 1.00 28.79 N +ATOM 1004 CA GLU A 129 19.888 40.185 28.996 1.00 23.64 C +ATOM 1005 C GLU A 129 19.843 38.790 28.354 1.00 15.42 C +ATOM 1006 O GLU A 129 19.101 38.504 27.455 1.00 17.52 O +ATOM 1007 CB GLU A 129 18.484 40.693 29.464 1.00 28.20 C +ATOM 1008 CG GLU A 129 17.699 39.738 30.430 1.00 42.29 C +ATOM 1009 CD GLU A 129 18.464 39.217 31.647 1.00 47.87 C +ATOM 1010 OE1 GLU A 129 18.955 39.961 32.519 1.00 50.07 O +ATOM 1011 OE2 GLU A 129 18.544 37.882 31.659 1.00 41.89 O +ATOM 1012 N PRO A 130 20.641 37.882 28.814 1.00 15.52 N +ATOM 1013 CA PRO A 130 20.638 36.597 28.219 1.00 16.13 C +ATOM 1014 C PRO A 130 19.379 35.844 28.397 1.00 21.34 C +ATOM 1015 O PRO A 130 19.194 34.802 27.756 1.00 25.05 O +ATOM 1016 CB PRO A 130 21.764 35.822 28.873 1.00 21.52 C +ATOM 1017 CG PRO A 130 22.043 36.546 30.163 1.00 19.75 C +ATOM 1018 CD PRO A 130 21.621 37.962 29.923 1.00 19.15 C +ATOM 1019 N ASP A 131 18.513 36.314 29.278 1.00 14.47 N +ATOM 1020 CA ASP A 131 17.282 35.574 29.436 1.00 11.93 C +ATOM 1021 C ASP A 131 16.344 35.889 28.267 1.00 18.74 C +ATOM 1022 O ASP A 131 15.468 35.116 27.914 1.00 16.01 O +ATOM 1023 CB ASP A 131 16.517 35.979 30.714 1.00 13.31 C +ATOM 1024 CG ASP A 131 17.115 35.382 31.970 1.00 17.76 C +ATOM 1025 OD1 ASP A 131 18.209 34.638 31.778 1.00 15.27 O +ATOM 1026 OD2 ASP A 131 16.657 35.639 33.061 1.00 15.84 O +ATOM 1027 N ASP A 132 16.493 37.064 27.666 1.00 19.59 N +ATOM 1028 CA ASP A 132 15.587 37.383 26.547 1.00 27.90 C +ATOM 1029 C ASP A 132 15.862 36.648 25.200 1.00 17.50 C +ATOM 1030 O ASP A 132 15.064 36.669 24.246 1.00 12.10 O +ATOM 1031 CB ASP A 132 15.666 38.915 26.278 1.00 33.78 C +ATOM 1032 CG ASP A 132 14.932 39.771 27.296 1.00 48.45 C +ATOM 1033 OD1 ASP A 132 14.250 39.325 28.208 1.00 50.02 O +ATOM 1034 OD2 ASP A 132 15.073 41.055 27.058 1.00 58.00 O +ATOM 1035 N TRP A 133 17.011 36.047 25.122 1.00 14.62 N +ATOM 1036 CA TRP A 133 17.448 35.372 23.921 1.00 11.77 C +ATOM 1037 C TRP A 133 17.618 33.865 23.954 1.00 19.49 C +ATOM 1038 O TRP A 133 18.058 33.244 24.925 1.00 22.54 O +ATOM 1039 CB TRP A 133 18.806 35.967 23.543 1.00 12.97 C +ATOM 1040 CG TRP A 133 18.702 37.438 23.412 1.00 16.01 C +ATOM 1041 CD1 TRP A 133 18.881 38.342 24.408 1.00 14.63 C +ATOM 1042 CD2 TRP A 133 18.320 38.186 22.207 1.00 19.22 C +ATOM 1043 NE1 TRP A 133 18.672 39.622 23.893 1.00 19.96 N +ATOM 1044 CE2 TRP A 133 18.316 39.558 22.563 1.00 18.41 C +ATOM 1045 CE3 TRP A 133 18.026 37.831 20.857 1.00 14.92 C +ATOM 1046 CZ2 TRP A 133 18.026 40.560 21.621 1.00 15.13 C +ATOM 1047 CZ3 TRP A 133 17.702 38.812 19.924 1.00 14.09 C +ATOM 1048 CH2 TRP A 133 17.717 40.172 20.308 1.00 10.59 C +ATOM 1049 N GLU A 134 17.293 33.248 22.848 1.00 12.50 N +ATOM 1050 CA GLU A 134 17.440 31.817 22.769 1.00 12.34 C +ATOM 1051 C GLU A 134 18.533 31.457 21.788 1.00 12.96 C +ATOM 1052 O GLU A 134 18.539 31.948 20.642 1.00 11.42 O +ATOM 1053 CB GLU A 134 16.125 31.162 22.384 1.00 17.27 C +ATOM 1054 CG GLU A 134 16.283 29.650 22.255 1.00 22.71 C +ATOM 1055 CD GLU A 134 15.045 29.032 21.727 1.00 36.51 C +ATOM 1056 OE1 GLU A 134 14.157 29.665 21.173 1.00 40.47 O +ATOM 1057 OE2 GLU A 134 15.013 27.755 21.995 1.00 46.14 O +ATOM 1058 N SER A 135 19.471 30.614 22.206 1.00 13.99 N +ATOM 1059 CA SER A 135 20.535 30.258 21.269 1.00 13.89 C +ATOM 1060 C SER A 135 20.100 29.173 20.320 1.00 16.99 C +ATOM 1061 O SER A 135 20.033 28.055 20.727 1.00 19.50 O +ATOM 1062 CB SER A 135 21.769 29.827 21.985 1.00 16.68 C +ATOM 1063 OG SER A 135 22.668 29.279 21.061 1.00 19.76 O +ATOM 1064 N VAL A 136 19.791 29.490 19.066 1.00 13.09 N +ATOM 1065 CA VAL A 136 19.322 28.507 18.093 1.00 12.44 C +ATOM 1066 C VAL A 136 20.385 27.916 17.178 1.00 19.55 C +ATOM 1067 O VAL A 136 20.143 26.970 16.392 1.00 22.04 O +ATOM 1068 CB VAL A 136 18.241 29.158 17.286 1.00 14.99 C +ATOM 1069 CG1 VAL A 136 17.198 29.683 18.266 1.00 5.25 C +ATOM 1070 CG2 VAL A 136 18.812 30.316 16.470 1.00 12.36 C +ATOM 1071 N PHE A 137 21.600 28.442 17.274 1.00 9.01 N +ATOM 1072 CA PHE A 137 22.622 27.905 16.428 1.00 4.74 C +ATOM 1073 C PHE A 137 23.933 28.220 17.031 1.00 11.30 C +ATOM 1074 O PHE A 137 24.152 29.359 17.456 1.00 17.35 O +ATOM 1075 CB PHE A 137 22.525 28.589 15.065 1.00 13.11 C +ATOM 1076 CG PHE A 137 23.686 28.111 14.273 1.00 17.10 C +ATOM 1077 CD1 PHE A 137 23.611 26.870 13.635 1.00 17.14 C +ATOM 1078 CD2 PHE A 137 24.848 28.876 14.195 1.00 11.47 C +ATOM 1079 CE1 PHE A 137 24.686 26.381 12.888 1.00 20.77 C +ATOM 1080 CE2 PHE A 137 25.928 28.414 13.442 1.00 15.79 C +ATOM 1081 CZ PHE A 137 25.837 27.176 12.794 1.00 24.09 C +ATOM 1082 N SER A 138 24.799 27.226 17.081 1.00 10.47 N +ATOM 1083 CA SER A 138 26.106 27.425 17.688 1.00 17.76 C +ATOM 1084 C SER A 138 27.100 26.403 17.184 1.00 18.18 C +ATOM 1085 O SER A 138 26.904 25.218 17.397 1.00 17.85 O +ATOM 1086 CB SER A 138 25.890 27.199 19.181 1.00 21.02 C +ATOM 1087 OG SER A 138 27.101 27.139 19.910 1.00 33.06 O +ATOM 1088 N GLU A 139 28.166 26.864 16.535 1.00 16.47 N +ATOM 1089 CA GLU A 139 29.213 26.009 15.984 1.00 9.59 C +ATOM 1090 C GLU A 139 30.600 26.538 16.360 1.00 12.66 C +ATOM 1091 O GLU A 139 31.024 27.642 15.992 1.00 10.17 O +ATOM 1092 CB GLU A 139 28.950 25.747 14.473 1.00 27.36 C +ATOM 1093 CG GLU A 139 29.730 26.688 13.540 1.00 39.04 C +ATOM 1094 CD GLU A 139 29.858 26.228 12.080 1.00 44.84 C +ATOM 1095 OE1 GLU A 139 29.294 25.174 11.711 1.00 54.46 O +ATOM 1096 OE2 GLU A 139 30.531 26.935 11.290 1.00 27.86 O +ATOM 1097 N PHE A 140 31.331 25.756 17.165 1.00 5.56 N +ATOM 1098 CA PHE A 140 32.661 26.104 17.632 1.00 9.94 C +ATOM 1099 C PHE A 140 33.741 25.579 16.674 1.00 16.00 C +ATOM 1100 O PHE A 140 33.601 24.530 16.095 1.00 26.09 O +ATOM 1101 CB PHE A 140 32.904 25.442 19.029 1.00 12.43 C +ATOM 1102 CG PHE A 140 34.332 25.557 19.523 1.00 18.51 C +ATOM 1103 CD1 PHE A 140 34.807 26.744 20.079 1.00 15.36 C +ATOM 1104 CD2 PHE A 140 35.221 24.489 19.426 1.00 22.23 C +ATOM 1105 CE1 PHE A 140 36.118 26.864 20.532 1.00 16.07 C +ATOM 1106 CE2 PHE A 140 36.539 24.584 19.873 1.00 20.51 C +ATOM 1107 CZ PHE A 140 36.991 25.780 20.429 1.00 21.35 C +ATOM 1108 N HIS A 141 34.824 26.290 16.558 1.00 10.78 N +ATOM 1109 CA HIS A 141 35.969 25.959 15.740 1.00 12.67 C +ATOM 1110 C HIS A 141 37.285 26.296 16.340 1.00 14.49 C +ATOM 1111 O HIS A 141 37.473 27.375 16.940 1.00 17.58 O +ATOM 1112 CB HIS A 141 36.029 26.773 14.459 1.00 13.32 C +ATOM 1113 CG HIS A 141 34.797 26.597 13.741 1.00 13.21 C +ATOM 1114 ND1 HIS A 141 34.706 25.663 12.744 1.00 18.93 N +ATOM 1115 CD2 HIS A 141 33.615 27.259 13.891 1.00 20.16 C +ATOM 1116 CE1 HIS A 141 33.453 25.764 12.286 1.00 24.87 C +ATOM 1117 NE2 HIS A 141 32.776 26.721 12.956 1.00 26.36 N +ATOM 1118 N ASP A 142 38.203 25.354 16.142 1.00 13.08 N +ATOM 1119 CA ASP A 142 39.574 25.483 16.604 1.00 15.29 C +ATOM 1120 C ASP A 142 40.331 26.332 15.625 1.00 17.78 C +ATOM 1121 O ASP A 142 40.031 26.395 14.431 1.00 22.90 O +ATOM 1122 CB ASP A 142 40.351 24.132 16.558 1.00 25.03 C +ATOM 1123 CG ASP A 142 40.050 23.318 17.750 1.00 28.16 C +ATOM 1124 OD1 ASP A 142 40.348 23.695 18.870 1.00 32.07 O +ATOM 1125 OD2 ASP A 142 39.216 22.349 17.484 1.00 31.39 O +ATOM 1126 N ALA A 143 41.336 26.971 16.161 1.00 18.57 N +ATOM 1127 CA ALA A 143 42.180 27.802 15.384 1.00 17.32 C +ATOM 1128 C ALA A 143 42.759 26.947 14.268 1.00 22.45 C +ATOM 1129 O ALA A 143 42.777 25.737 14.369 1.00 20.52 O +ATOM 1130 CB ALA A 143 43.341 28.041 16.297 1.00 11.56 C +ATOM 1131 N ASP A 144 43.241 27.555 13.220 1.00 20.72 N +ATOM 1132 CA ASP A 144 43.836 26.775 12.189 1.00 21.99 C +ATOM 1133 C ASP A 144 44.931 27.617 11.605 1.00 27.79 C +ATOM 1134 O ASP A 144 45.257 28.685 12.134 1.00 24.05 O +ATOM 1135 CB ASP A 144 42.902 26.162 11.152 1.00 23.41 C +ATOM 1136 CG ASP A 144 42.062 27.150 10.377 1.00 21.90 C +ATOM 1137 OD1 ASP A 144 42.464 28.239 10.034 1.00 21.63 O +ATOM 1138 OD2 ASP A 144 40.837 26.711 10.166 1.00 17.73 O +ATOM 1139 N ALA A 145 45.497 27.151 10.517 1.00 27.81 N +ATOM 1140 CA ALA A 145 46.564 27.885 9.871 1.00 23.39 C +ATOM 1141 C ALA A 145 46.098 29.203 9.328 1.00 18.91 C +ATOM 1142 O ALA A 145 46.914 30.069 9.084 1.00 17.54 O +ATOM 1143 CB ALA A 145 46.984 27.099 8.626 1.00 24.62 C +ATOM 1144 N GLN A 146 44.798 29.308 9.101 1.00 20.05 N +ATOM 1145 CA GLN A 146 44.253 30.546 8.544 1.00 25.85 C +ATOM 1146 C GLN A 146 43.732 31.500 9.603 1.00 25.80 C +ATOM 1147 O GLN A 146 43.877 32.729 9.473 1.00 25.61 O +ATOM 1148 CB GLN A 146 43.095 30.270 7.572 1.00 27.29 C +ATOM 1149 CG GLN A 146 43.444 29.299 6.448 1.00 43.01 C +ATOM 1150 CD GLN A 146 42.306 29.249 5.451 1.00 57.13 C +ATOM 1151 OE1 GLN A 146 41.984 28.178 4.894 1.00 63.89 O +ATOM 1152 NE2 GLN A 146 41.697 30.424 5.219 1.00 57.52 N +ATOM 1153 N ASN A 147 43.105 30.885 10.622 1.00 20.92 N +ATOM 1154 CA ASN A 147 42.524 31.559 11.751 1.00 15.91 C +ATOM 1155 C ASN A 147 43.387 31.295 12.952 1.00 13.85 C +ATOM 1156 O ASN A 147 43.493 30.186 13.409 1.00 15.38 O +ATOM 1157 CB ASN A 147 41.101 31.062 11.968 1.00 20.13 C +ATOM 1158 CG ASN A 147 40.272 31.233 10.694 1.00 18.53 C +ATOM 1159 OD1 ASN A 147 39.806 32.352 10.343 1.00 11.41 O +ATOM 1160 ND2 ASN A 147 40.302 30.174 9.881 1.00 7.11 N +ATOM 1161 N SER A 148 43.984 32.323 13.460 1.00 16.97 N +ATOM 1162 CA SER A 148 44.859 32.232 14.623 1.00 23.63 C +ATOM 1163 C SER A 148 44.150 32.144 15.982 1.00 25.02 C +ATOM 1164 O SER A 148 44.823 32.192 17.000 1.00 31.71 O +ATOM 1165 CB SER A 148 45.729 33.447 14.625 1.00 32.92 C +ATOM 1166 OG SER A 148 44.869 34.472 14.139 1.00 49.95 O +ATOM 1167 N HIS A 149 42.824 32.023 16.035 1.00 18.48 N +ATOM 1168 CA HIS A 149 42.143 31.932 17.312 1.00 13.97 C +ATOM 1169 C HIS A 149 40.997 31.026 17.175 1.00 17.69 C +ATOM 1170 O HIS A 149 40.458 30.843 16.106 1.00 20.70 O +ATOM 1171 CB HIS A 149 41.453 33.214 17.869 1.00 16.33 C +ATOM 1172 CG HIS A 149 42.384 34.329 18.155 1.00 12.93 C +ATOM 1173 ND1 HIS A 149 43.143 34.354 19.297 1.00 14.55 N +ATOM 1174 CD2 HIS A 149 42.662 35.416 17.427 1.00 8.06 C +ATOM 1175 CE1 HIS A 149 43.881 35.440 19.240 1.00 13.67 C +ATOM 1176 NE2 HIS A 149 43.621 36.083 18.128 1.00 11.93 N +ATOM 1177 N SER A 150 40.591 30.487 18.272 1.00 12.93 N +ATOM 1178 CA SER A 150 39.452 29.656 18.132 1.00 18.75 C +ATOM 1179 C SER A 150 38.249 30.575 18.139 1.00 14.34 C +ATOM 1180 O SER A 150 38.309 31.703 18.699 1.00 7.25 O +ATOM 1181 CB SER A 150 39.364 28.638 19.248 1.00 25.27 C +ATOM 1182 OG SER A 150 39.887 29.236 20.407 1.00 26.77 O +ATOM 1183 N TYR A 151 37.145 30.086 17.526 1.00 9.30 N +ATOM 1184 CA TYR A 151 35.960 30.937 17.518 1.00 11.07 C +ATOM 1185 C TYR A 151 34.725 30.101 17.444 1.00 14.01 C +ATOM 1186 O TYR A 151 34.768 28.911 17.077 1.00 16.06 O +ATOM 1187 CB TYR A 151 36.003 31.940 16.302 1.00 8.13 C +ATOM 1188 CG TYR A 151 36.241 31.141 15.059 1.00 6.63 C +ATOM 1189 CD1 TYR A 151 37.511 30.674 14.737 1.00 11.20 C +ATOM 1190 CD2 TYR A 151 35.166 30.845 14.235 1.00 6.10 C +ATOM 1191 CE1 TYR A 151 37.731 29.911 13.592 1.00 13.64 C +ATOM 1192 CE2 TYR A 151 35.373 30.087 13.097 1.00 10.73 C +ATOM 1193 CZ TYR A 151 36.641 29.647 12.774 1.00 9.84 C +ATOM 1194 OH TYR A 151 36.792 28.910 11.665 1.00 21.32 O +ATOM 1195 N CYS A 152 33.618 30.741 17.785 1.00 13.78 N +ATOM 1196 CA CYS A 152 32.345 30.084 17.770 1.00 8.02 C +ATOM 1197 C CYS A 152 31.315 30.988 17.115 1.00 13.15 C +ATOM 1198 O CYS A 152 31.210 32.181 17.459 1.00 15.15 O +ATOM 1199 CB CYS A 152 31.897 29.763 19.227 1.00 7.81 C +ATOM 1200 SG CYS A 152 30.294 28.889 19.455 1.00 23.20 S +ATOM 1201 N PHE A 153 30.549 30.415 16.162 1.00 7.50 N +ATOM 1202 CA PHE A 153 29.525 31.197 15.511 1.00 2.21 C +ATOM 1203 C PHE A 153 28.309 30.955 16.297 1.00 5.62 C +ATOM 1204 O PHE A 153 28.024 29.792 16.635 1.00 7.44 O +ATOM 1205 CB PHE A 153 29.239 30.751 14.062 1.00 2.17 C +ATOM 1206 CG PHE A 153 30.411 31.074 13.198 1.00 6.80 C +ATOM 1207 CD1 PHE A 153 30.926 32.373 13.147 1.00 7.08 C +ATOM 1208 CD2 PHE A 153 31.030 30.084 12.430 1.00 9.18 C +ATOM 1209 CE1 PHE A 153 32.042 32.683 12.363 1.00 7.28 C +ATOM 1210 CE2 PHE A 153 32.149 30.386 11.641 1.00 3.85 C +ATOM 1211 CZ PHE A 153 32.655 31.688 11.599 1.00 7.81 C +ATOM 1212 N GLU A 154 27.559 32.027 16.569 1.00 10.82 N +ATOM 1213 CA GLU A 154 26.365 31.747 17.315 1.00 10.05 C +ATOM 1214 C GLU A 154 25.190 32.562 16.831 1.00 12.98 C +ATOM 1215 O GLU A 154 25.374 33.764 16.495 1.00 9.60 O +ATOM 1216 CB GLU A 154 26.578 32.173 18.759 1.00 9.98 C +ATOM 1217 CG GLU A 154 25.339 31.740 19.582 1.00 9.37 C +ATOM 1218 CD GLU A 154 25.429 31.987 21.088 1.00 17.27 C +ATOM 1219 OE1 GLU A 154 26.249 32.946 21.481 1.00 9.37 O +ATOM 1220 OE2 GLU A 154 24.675 31.459 21.865 1.00 20.63 O +ATOM 1221 N ILE A 155 24.000 31.924 16.833 1.00 1.33 N +ATOM 1222 CA ILE A 155 22.808 32.679 16.425 1.00 7.13 C +ATOM 1223 C ILE A 155 21.762 32.645 17.498 1.00 10.92 C +ATOM 1224 O ILE A 155 21.347 31.544 17.945 1.00 9.46 O +ATOM 1225 CB ILE A 155 22.136 32.181 15.169 1.00 8.95 C +ATOM 1226 CG1 ILE A 155 23.129 32.191 14.001 1.00 1.03 C +ATOM 1227 CG2 ILE A 155 20.861 32.980 14.865 1.00 12.64 C +ATOM 1228 CD1 ILE A 155 22.439 31.692 12.702 1.00 11.01 C +ATOM 1229 N LEU A 156 21.318 33.858 17.892 1.00 3.94 N +ATOM 1230 CA LEU A 156 20.297 34.054 18.925 1.00 4.88 C +ATOM 1231 C LEU A 156 19.049 34.726 18.370 1.00 4.85 C +ATOM 1232 O LEU A 156 19.115 35.642 17.573 1.00 11.76 O +ATOM 1233 CB LEU A 156 20.727 35.026 20.099 1.00 2.28 C +ATOM 1234 CG LEU A 156 22.069 34.892 20.889 1.00 10.74 C +ATOM 1235 CD1 LEU A 156 21.902 34.347 22.281 1.00 17.61 C +ATOM 1236 CD2 LEU A 156 23.005 33.974 20.187 1.00 17.38 C +ATOM 1237 N GLU A 157 17.910 34.308 18.862 1.00 5.43 N +ATOM 1238 CA GLU A 157 16.639 34.854 18.486 1.00 10.71 C +ATOM 1239 C GLU A 157 15.877 35.293 19.712 1.00 19.30 C +ATOM 1240 O GLU A 157 15.698 34.495 20.643 1.00 17.02 O +ATOM 1241 CB GLU A 157 15.813 33.734 17.908 1.00 14.95 C +ATOM 1242 CG GLU A 157 16.543 33.151 16.690 1.00 22.36 C +ATOM 1243 CD GLU A 157 15.535 32.469 15.828 1.00 33.21 C +ATOM 1244 OE1 GLU A 157 14.553 31.919 16.295 1.00 41.40 O +ATOM 1245 OE2 GLU A 157 15.764 32.625 14.545 1.00 30.70 O +ATOM 1246 N ARG A 158 15.404 36.550 19.730 1.00 8.57 N +ATOM 1247 CA ARG A 158 14.638 37.058 20.899 1.00 12.83 C +ATOM 1248 C ARG A 158 13.423 36.169 21.326 1.00 13.88 C +ATOM 1249 O ARG A 158 12.618 35.748 20.524 1.00 16.46 O +ATOM 1250 CB ARG A 158 14.155 38.444 20.581 1.00 15.36 C +ATOM 1251 CG ARG A 158 13.420 39.027 21.752 1.00 20.00 C +ATOM 1252 CD ARG A 158 13.030 40.466 21.503 1.00 21.49 C +ATOM 1253 NE ARG A 158 14.100 41.362 21.111 1.00 23.14 N +ATOM 1254 CZ ARG A 158 14.867 42.040 21.985 1.00 25.02 C +ATOM 1255 NH1 ARG A 158 14.697 41.905 23.289 1.00 24.81 N +ATOM 1256 NH2 ARG A 158 15.834 42.867 21.547 1.00 27.24 N +ATOM 1257 N ARG A 159 13.239 35.866 22.587 1.00 9.91 N +ATOM 1258 CA ARG A 159 12.127 35.027 22.922 1.00 10.04 C +ATOM 1259 C ARG A 159 10.772 35.630 22.735 1.00 8.76 C +ATOM 1260 O ARG A 159 10.625 36.718 23.194 1.00 9.64 O +ATOM 1261 CB ARG A 159 12.244 34.474 24.315 1.00 13.93 C +ATOM 1262 CG ARG A 159 13.262 33.373 24.480 1.00 24.70 C +ATOM 1263 CD ARG A 159 13.401 33.051 25.969 1.00 29.51 C +ATOM 1264 NE ARG A 159 14.691 32.482 26.323 1.00 30.41 N +ATOM 1265 CZ ARG A 159 14.954 31.215 26.045 1.00 27.76 C +ATOM 1266 NH1 ARG A 159 14.034 30.441 25.437 1.00 20.59 N +ATOM 1267 NH2 ARG A 159 16.139 30.724 26.389 1.00 29.35 N +ATOM 1268 OXT ARG A 159 9.767 34.928 22.444 1.00 7.89 O +TER 1269 ARG A 159 +HETATM 1270 CA CA A 300 8.936 32.829 21.403 1.00 16.88 CA +HETATM 1271 PA NAP A 164 29.750 53.799 15.038 1.00 15.09 P +HETATM 1272 O1A NAP A 164 28.649 53.272 15.873 1.00 10.21 O +HETATM 1273 O2A NAP A 164 30.269 53.213 13.782 1.00 11.32 O +HETATM 1274 O5B NAP A 164 29.416 55.302 14.632 1.00 23.21 O +HETATM 1275 C5B NAP A 164 28.634 56.198 15.464 1.00 20.11 C +HETATM 1276 C4B NAP A 164 28.348 57.492 14.729 1.00 21.18 C +HETATM 1277 O4B NAP A 164 27.204 57.249 13.886 1.00 13.27 O +HETATM 1278 C3B NAP A 164 27.877 58.682 15.553 1.00 23.70 C +HETATM 1279 O3B NAP A 164 28.980 59.520 15.788 1.00 30.36 O +HETATM 1280 C2B NAP A 164 26.960 59.497 14.647 1.00 23.08 C +HETATM 1281 O2B NAP A 164 27.754 60.179 13.697 1.00 27.55 O +HETATM 1282 C1B NAP A 164 26.362 58.377 13.803 1.00 14.57 C +HETATM 1283 N9A NAP A 164 25.151 58.070 14.545 1.00 16.35 N +HETATM 1284 C8A NAP A 164 25.019 57.128 15.497 1.00 11.53 C +HETATM 1285 N7A NAP A 164 23.774 57.117 15.965 1.00 15.67 N +HETATM 1286 C5A NAP A 164 23.096 58.122 15.275 1.00 19.16 C +HETATM 1287 C6A NAP A 164 21.749 58.610 15.294 1.00 20.79 C +HETATM 1288 N6A NAP A 164 20.758 58.167 16.113 1.00 22.12 N +HETATM 1289 N1A NAP A 164 21.455 59.611 14.449 1.00 14.60 N +HETATM 1290 C2A NAP A 164 22.395 60.078 13.665 1.00 17.51 C +HETATM 1291 N3A NAP A 164 23.664 59.706 13.559 1.00 19.47 N +HETATM 1292 C4A NAP A 164 23.952 58.732 14.403 1.00 15.79 C +HETATM 1293 O3 NAP A 164 31.000 54.149 15.997 1.00 16.41 O +HETATM 1294 PN NAP A 164 31.670 53.552 17.361 1.00 19.74 P +HETATM 1295 O1N NAP A 164 30.535 53.374 18.312 1.00 11.32 O +HETATM 1296 O2N NAP A 164 32.913 54.287 17.733 1.00 27.30 O +HETATM 1297 O5D NAP A 164 32.162 52.116 16.883 1.00 25.33 O +HETATM 1298 C5D NAP A 164 33.440 52.105 16.087 1.00 33.02 C +HETATM 1299 C4D NAP A 164 34.257 50.774 16.339 1.00 37.39 C +HETATM 1300 O4D NAP A 164 33.356 49.639 16.094 1.00 35.87 O +HETATM 1301 C3D NAP A 164 35.564 50.389 15.552 1.00 38.16 C +HETATM 1302 O3D NAP A 164 36.720 50.135 16.254 1.00 34.87 O +HETATM 1303 C2D NAP A 164 35.261 49.085 14.737 1.00 37.50 C +HETATM 1304 O2D NAP A 164 36.458 48.425 14.531 1.00 28.18 O +HETATM 1305 C1D NAP A 164 34.094 48.557 15.421 1.00 38.77 C +HETATM 1306 N1N NAP A 164 33.066 47.586 14.805 1.00 37.76 N +HETATM 1307 C2N NAP A 164 33.149 46.219 15.096 1.00 40.91 C +HETATM 1308 C3N NAP A 164 32.329 45.301 14.614 1.00 38.15 C +HETATM 1309 C7N NAP A 164 32.604 43.928 15.040 1.00 36.47 C +HETATM 1310 O7N NAP A 164 31.934 42.976 14.556 1.00 31.87 O +HETATM 1311 N7N NAP A 164 33.575 43.634 15.912 1.00 34.84 N +HETATM 1312 C4N NAP A 164 31.155 45.702 13.666 1.00 34.57 C +HETATM 1313 C5N NAP A 164 31.202 47.218 13.454 1.00 32.65 C +HETATM 1314 C6N NAP A 164 32.060 48.013 13.974 1.00 29.38 C +HETATM 1315 P2B NAP A 164 27.900 61.768 13.749 1.00 22.60 P +HETATM 1316 O1X NAP A 164 28.315 61.969 12.250 1.00 31.54 O +HETATM 1317 O2X NAP A 164 26.554 62.174 14.275 1.00 21.05 O +HETATM 1318 O3X NAP A 164 29.135 61.978 14.594 1.00 20.88 O +HETATM 1319 O HOH A 301 33.257 30.709 7.450 1.00 26.34 O +HETATM 1320 O HOH A 302 29.121 37.266 13.767 1.00 12.76 O +HETATM 1321 O HOH A 303 39.429 27.779 12.544 1.00 32.53 O +HETATM 1322 O HOH A 305 14.254 57.403 15.806 1.00 17.55 O +HETATM 1323 O HOH A 307 39.408 41.270 25.265 1.00 14.01 O +HETATM 1324 O HOH A 309 16.510 37.016 5.539 1.00 24.00 O +HETATM 1325 O HOH A 310 26.216 55.060 25.495 1.00 13.04 O +HETATM 1326 O HOH A 314 16.446 41.019 3.616 1.00 18.16 O +HETATM 1327 O HOH A 316 21.290 60.065 0.838 1.00 5.99 O +HETATM 1328 O HOH A 317 22.467 53.365 -1.394 1.00 41.56 O +HETATM 1329 O HOH A 319 18.486 42.153 25.683 1.00 6.79 O +HETATM 1330 O HOH A 320 28.863 48.124 26.574 1.00 41.42 O +HETATM 1331 O HOH A 321 36.559 39.827 12.274 1.00 24.95 O +HETATM 1332 O HOH A 322 12.365 44.105 8.175 1.00 47.07 O +HETATM 1333 O HOH A 323 23.163 61.840 7.670 1.00 13.65 O +HETATM 1334 O HOH A 324 31.275 48.567 -3.995 1.00 43.88 O +HETATM 1335 O HOH A 325 26.736 49.015 -2.762 1.00 32.59 O +HETATM 1336 O HOH A 326 35.980 53.917 -2.470 1.00 7.69 O +HETATM 1337 O HOH A 327 10.238 38.278 21.268 1.00 23.50 O +HETATM 1338 O HOH A 328 40.219 23.836 13.318 1.00 38.28 O +HETATM 1339 O HOH A 329 46.977 30.688 12.381 1.00 51.02 O +HETATM 1340 O HOH A 332 15.486 61.523 10.290 1.00 18.69 O +HETATM 1341 O HOH A 334 12.892 43.165 14.494 1.00 31.99 O +HETATM 1342 O HOH A 335 16.810 44.389 24.466 1.00 17.11 O +HETATM 1343 O HOH A 336 21.693 34.943 7.322 1.00 32.80 O +HETATM 1344 O HOH A 340 16.520 41.970 1.029 1.00 22.57 O +HETATM 1345 O HOH A 341 35.094 35.494 23.346 1.00 25.47 O +HETATM 1346 O HOH A 343 13.571 55.087 18.382 1.00 67.45 O +HETATM 1347 O HOH A 344 21.013 33.551 25.960 1.00 21.53 O +HETATM 1348 O HOH A 346 26.465 30.579 7.462 1.00 34.94 O +HETATM 1349 O HOH A 347 38.644 39.272 11.296 1.00 62.28 O +HETATM 1350 O HOH A 348 22.829 31.685 9.047 1.00 65.34 O +HETATM 1351 O HOH A 349 18.831 26.605 23.239 1.00 28.44 O +HETATM 1352 O HOH A 350 32.216 59.896 3.157 1.00 44.51 O +HETATM 1353 O HOH A 354 19.068 29.413 25.008 1.00 31.81 O +HETATM 1354 O HOH A 356 25.375 51.555 -1.686 1.00 37.26 O +HETATM 1355 O HOH A 357 26.063 23.424 18.954 1.00 19.30 O +HETATM 1356 O HOH A 358 40.539 23.519 10.320 1.00 45.54 O +HETATM 1357 O HOH A 361 32.415 45.964 9.328 1.00 36.96 O +HETATM 1358 O HOH A 362 31.041 41.972 12.205 1.00 18.01 O +HETATM 1359 O HOH A 363 31.068 38.783 12.243 1.00 24.96 O +HETATM 1360 O HOH A 364 31.859 41.296 2.671 1.00 30.19 O +HETATM 1361 O HOH A 365 40.076 48.926 5.905 1.00 54.69 O +HETATM 1362 O HOH A 368 40.222 51.022 8.870 1.00 57.01 O +HETATM 1363 O HOH A 370 42.446 30.825 20.435 1.00 7.74 O +HETATM 1364 O HOH A 371 31.572 50.548 24.000 1.00 47.12 O +HETATM 1365 O HOH A 372 12.334 37.867 25.072 1.00 15.12 O +HETATM 1366 O HOH A 373 34.905 30.642 21.202 1.00 22.06 O +HETATM 1367 O HOH A 374 19.642 50.220 24.167 1.00 38.61 O +HETATM 1368 O HOH A 375 32.014 37.088 23.508 1.00 40.99 O +HETATM 1369 O HOH A 377 10.567 53.590 10.387 1.00 22.28 O +HETATM 1370 O HOH A 378 27.853 63.326 7.867 1.00 31.26 O +HETATM 1371 O HOH A 379 16.589 38.601 3.355 1.00 17.20 O +HETATM 1372 O HOH A 380 11.748 49.087 6.850 1.00 26.67 O +HETATM 1373 O HOH A 381 12.580 40.596 25.070 1.00 21.68 O +HETATM 1374 O HOH A 382 22.253 63.733 3.355 1.00 42.68 O +HETATM 1375 O HOH A 383 15.451 38.244 33.334 1.00 47.41 O +HETATM 1376 O HOH A 384 34.481 36.974 28.294 1.00 60.16 O +HETATM 1377 O HOH A 385 32.305 43.904 10.270 1.00 52.47 O +HETATM 1378 O HOH A 386 37.612 22.744 14.058 1.00 30.98 O +HETATM 1379 O HOH A 387 17.656 35.238 8.073 1.00 32.38 O +HETATM 1380 O HOH A 388 18.939 34.720 5.169 1.00 39.36 O +HETATM 1381 O HOH A 389 22.812 36.509 3.216 1.00 34.23 O +HETATM 1382 O HOH A 390 10.703 32.838 20.062 1.00 28.72 O +HETATM 1383 O HOH A 391 10.543 31.335 22.282 1.00 23.39 O +HETATM 1384 O HOH A 392 20.843 62.385 5.473 1.00 31.04 O +HETATM 1385 O HOH A 393 22.797 62.876 1.123 1.00 43.62 O +HETATM 1386 O HOH A 395 16.279 54.082 -0.714 1.00 31.87 O +HETATM 1387 O HOH A 396 22.001 26.258 24.378 1.00 42.52 O +HETATM 1388 O HOH A 397 39.261 30.016 6.569 1.00 41.45 O +HETATM 1389 O HOH A 398 38.477 20.685 16.096 1.00 58.71 O +HETATM 1390 O HOH A 399 12.837 34.313 17.484 1.00 59.12 O +HETATM 1391 O HOH A 400 22.823 63.748 -3.131 1.00 36.62 O +HETATM 1392 O HOH A 401 11.205 46.048 8.520 1.00 42.69 O +HETATM 1393 O HOH A 402 32.904 41.227 10.831 1.00 32.94 O +HETATM 1394 O HOH A 403 35.350 52.572 26.455 1.00 46.31 O +HETATM 1395 O HOH A 404 31.681 41.533 0.098 1.00 48.09 O +HETATM 1396 O HOH A 405 12.331 40.292 29.474 1.00 34.38 O +HETATM 1397 O HOH A 406 25.869 33.994 23.959 1.00 36.71 O +HETATM 1398 O HOH A 407 20.668 31.433 24.684 1.00 48.24 O +HETATM 1399 O HOH A 408 12.823 60.090 12.809 1.00 51.40 O +HETATM 1400 O HOH A 409 26.245 62.381 -0.049 1.00 43.80 O +HETATM 1401 O HOH A 410 23.063 57.764 -4.192 1.00 54.28 O +HETATM 1402 O HOH A 411 22.792 59.377 -0.939 1.00 44.20 O +HETATM 1403 O HOH A 412 39.176 28.138 23.072 1.00 55.67 O +HETATM 1404 O HOH A 413 40.236 42.465 27.023 1.00 54.05 O +HETATM 1405 O HOH A 415 29.665 44.029 11.708 1.00 39.26 O +HETATM 1406 O HOH A 416 18.461 46.707 25.088 1.00 42.02 O +HETATM 1407 O HOH A 417 19.764 45.259 -0.520 1.00 31.48 O +HETATM 1408 O HOH A 418 17.926 32.364 27.620 1.00 49.37 O +HETATM 1409 O HOH A 419 11.850 42.180 26.966 1.00 39.39 O +HETATM 1410 O HOH A 420 35.126 28.262 9.641 1.00 36.25 O +HETATM 1411 O HOH A 421 11.354 42.471 18.823 1.00 35.90 O +HETATM 1412 O HOH A 422 32.990 43.322 29.730 1.00 47.33 O +HETATM 1413 O HOH A 423 26.520 63.408 -7.583 1.00 42.82 O +HETATM 1414 O HOH A 424 35.358 54.444 22.708 1.00 39.35 O +HETATM 1415 O HOH A 425 16.192 25.931 19.937 1.00 37.42 O +HETATM 1416 O HOH A 426 19.958 25.836 13.743 1.00 53.54 O +HETATM 1417 O HOH A 427 27.638 51.904 23.765 1.00 48.24 O +HETATM 1418 O HOH A 428 33.616 39.001 -0.972 1.00 56.93 O +HETATM 1419 O HOH A 429 37.501 52.444 18.251 1.00 56.39 O +HETATM 1420 O HOH A 430 42.168 50.230 21.609 1.00 27.30 O +HETATM 1421 O HOH A 431 43.900 46.175 20.995 1.00 55.29 O +HETATM 1422 O HOH A 432 35.999 55.120 17.370 1.00 43.50 O +HETATM 1423 O HOH A 433 37.974 56.586 5.290 1.00 48.81 O +HETATM 1424 O HOH A 434 33.538 47.577 0.907 1.00 43.42 O +HETATM 1425 O HOH A 435 27.931 56.110 23.799 1.00 51.14 O +HETATM 1426 O HOH A 436 30.837 51.604 -5.572 1.00 47.50 O +HETATM 1427 O HOH A 437 23.429 35.079 25.909 1.00 52.63 O +HETATM 1428 O HOH A 438 35.499 30.302 25.117 1.00 50.72 O +HETATM 1429 O HOH A 439 28.966 63.352 16.769 1.00 47.73 O +HETATM 1430 O HOH A 440 35.903 48.054 2.510 1.00 58.85 O +HETATM 1431 O HOH A 441 38.681 47.483 4.427 1.00 60.84 O +HETATM 1432 O HOH A 442 36.197 57.432 15.931 1.00 44.41 O +HETATM 1433 O HOH A 443 47.139 33.343 10.894 1.00 49.60 O +HETATM 1434 O HOH A 444 35.809 33.099 25.064 1.00 49.43 O +HETATM 1435 O HOH A 445 14.338 38.578 30.864 1.00 52.51 O +HETATM 1436 O HOH A 446 35.596 48.487 11.512 1.00 51.77 O +CONECT 1268 1270 +CONECT 1270 1268 1382 1383 +CONECT 1271 1272 1273 1274 1293 +CONECT 1272 1271 +CONECT 1273 1271 +CONECT 1274 1271 1275 +CONECT 1275 1274 1276 +CONECT 1276 1275 1277 1278 +CONECT 1277 1276 1282 +CONECT 1278 1276 1279 1280 +CONECT 1279 1278 +CONECT 1280 1278 1281 1282 +CONECT 1281 1280 1315 +CONECT 1282 1277 1280 1283 +CONECT 1283 1282 1284 1292 +CONECT 1284 1283 1285 +CONECT 1285 1284 1286 +CONECT 1286 1285 1287 1292 +CONECT 1287 1286 1288 1289 +CONECT 1288 1287 +CONECT 1289 1287 1290 +CONECT 1290 1289 1291 +CONECT 1291 1290 1292 +CONECT 1292 1283 1286 1291 +CONECT 1293 1271 1294 +CONECT 1294 1293 1295 1296 1297 +CONECT 1295 1294 +CONECT 1296 1294 +CONECT 1297 1294 1298 +CONECT 1298 1297 1299 +CONECT 1299 1298 1300 1301 +CONECT 1300 1299 1305 +CONECT 1301 1299 1302 1303 +CONECT 1302 1301 +CONECT 1303 1301 1304 1305 +CONECT 1304 1303 +CONECT 1305 1300 1303 1306 +CONECT 1306 1305 1307 1314 +CONECT 1307 1306 1308 +CONECT 1308 1307 1309 1312 +CONECT 1309 1308 1310 1311 +CONECT 1310 1309 +CONECT 1311 1309 +CONECT 1312 1308 1313 +CONECT 1313 1312 1314 +CONECT 1314 1306 1313 +CONECT 1315 1281 1316 1317 1318 +CONECT 1316 1315 +CONECT 1317 1315 +CONECT 1318 1315 +CONECT 1382 1270 +CONECT 1383 1270 +MASTER 299 0 2 4 8 0 9 6 1435 1 52 13 +END diff --git a/testing/data/1rx1_176.pse.gz b/testing/data/1rx1_176.pse.gz new file mode 100644 index 000000000..9ed93cf18 Binary files /dev/null and b/testing/data/1rx1_176.pse.gz differ diff --git a/testing/data/1rx1_1766_bulk.pse.gz b/testing/data/1rx1_1766_bulk.pse.gz new file mode 100644 index 000000000..054fdef84 Binary files /dev/null and b/testing/data/1rx1_1766_bulk.pse.gz differ diff --git a/testing/data/1t46-frag.pdb b/testing/data/1t46-frag.pdb new file mode 100644 index 000000000..19e64cf6d --- /dev/null +++ b/testing/data/1t46-frag.pdb @@ -0,0 +1,335 @@ +ATOM 1 N ARG A 586 12.959 25.015 55.455 1.00 17.13 N +ATOM 2 CA ARG A 586 14.170 25.816 55.671 1.00 17.02 C +ATOM 3 C ARG A 586 14.702 25.737 57.104 1.00 18.17 C +ATOM 4 O ARG A 586 15.871 26.042 57.352 1.00 18.20 O +ATOM 5 CB ARG A 586 13.998 27.268 55.206 1.00 18.18 C +ATOM 6 CG ARG A 586 13.118 28.120 56.073 1.00 18.89 C +ATOM 7 CD ARG A 586 12.962 29.551 55.565 1.00 15.52 C +ATOM 8 NE ARG A 586 12.500 29.636 54.177 1.00 16.19 N +ATOM 9 CZ ARG A 586 13.231 30.096 53.166 1.00 16.94 C +ATOM 10 NH1 ARG A 586 12.722 30.142 51.942 1.00 15.95 N1+ +ATOM 11 NH2 ARG A 586 14.468 30.522 53.371 1.00 17.64 N +ATOM 12 N ASN A 587 13.854 25.307 58.039 1.00 18.69 N +ATOM 13 CA ASN A 587 14.277 25.145 59.427 1.00 18.58 C +ATOM 14 C ASN A 587 15.139 23.907 59.631 1.00 18.86 C +ATOM 15 O ASN A 587 15.714 23.711 60.703 1.00 19.96 O +ATOM 16 CB ASN A 587 13.071 25.136 60.372 1.00 20.38 C +ATOM 17 CG ASN A 587 12.342 26.474 60.402 1.00 22.39 C +ATOM 18 ND2 ASN A 587 12.979 27.517 59.871 1.00 21.13 N +ATOM 19 OD1 ASN A 587 11.222 26.568 60.908 1.00 25.07 O +ATOM 20 N ARG A 588 15.219 23.080 58.590 1.00 18.09 N +ATOM 21 CA ARG A 588 16.106 21.920 58.581 1.00 21.01 C +ATOM 22 C ARG A 588 17.445 22.226 57.907 1.00 20.09 C +ATOM 23 O ARG A 588 18.209 21.303 57.575 1.00 17.86 O +ATOM 24 CB ARG A 588 15.416 20.729 57.924 1.00 22.39 C +ATOM 25 CG ARG A 588 14.550 19.943 58.879 1.00 28.64 C +ATOM 26 CD ARG A 588 13.237 19.514 58.291 1.00 33.10 C +ATOM 27 NE ARG A 588 12.802 18.219 58.796 1.00 37.19 N +ATOM 28 CZ ARG A 588 12.507 17.178 58.031 1.00 39.31 C +ATOM 29 NH1 ARG A 588 12.609 17.265 56.710 1.00 39.87 N1+ +ATOM 30 NH2 ARG A 588 12.119 16.039 58.590 1.00 40.06 N +ATOM 31 N LEU A 589 17.726 23.516 57.706 1.00 18.62 N +ATOM 32 CA LEU A 589 19.053 23.967 57.277 1.00 18.75 C +ATOM 33 C LEU A 589 19.772 24.741 58.373 1.00 21.08 C +ATOM 34 O LEU A 589 19.174 25.583 59.057 1.00 23.90 O +ATOM 35 CB LEU A 589 18.978 24.841 56.012 1.00 17.90 C +ATOM 36 CG LEU A 589 18.555 24.212 54.692 1.00 17.05 C +ATOM 37 CD1 LEU A 589 18.346 25.280 53.606 1.00 17.06 C +ATOM 38 CD2 LEU A 589 19.573 23.175 54.220 1.00 16.67 C +ATOM 39 N SER A 590 21.062 24.461 58.520 1.00 21.90 N +ATOM 40 CA SER A 590 21.932 25.182 59.435 1.00 23.88 C +ATOM 41 C SER A 590 23.094 25.778 58.644 1.00 23.94 C +ATOM 42 O SER A 590 23.937 25.043 58.126 1.00 24.97 O +ATOM 43 CB SER A 590 22.457 24.231 60.510 1.00 27.35 C +ATOM 44 OG SER A 590 22.592 24.893 61.747 1.00 32.04 O +ATOM 45 N PHE A 591 23.145 27.103 58.555 1.00 22.16 N +ATOM 46 CA PHE A 591 24.096 27.770 57.660 1.00 21.41 C +ATOM 47 C PHE A 591 25.497 27.904 58.239 1.00 20.95 C +ATOM 48 O PHE A 591 25.668 28.237 59.413 1.00 23.31 O +ATOM 49 CB PHE A 591 23.557 29.133 57.206 1.00 21.45 C +ATOM 50 CG PHE A 591 22.210 29.052 56.543 1.00 22.92 C +ATOM 51 CD1 PHE A 591 21.073 29.524 57.191 1.00 25.19 C +ATOM 52 CD2 PHE A 591 22.071 28.482 55.284 1.00 23.82 C +ATOM 53 CE1 PHE A 591 19.825 29.443 56.588 1.00 26.75 C +ATOM 54 CE2 PHE A 591 20.827 28.389 54.675 1.00 25.01 C +ATOM 55 CZ PHE A 591 19.699 28.877 55.325 1.00 26.66 C +ATOM 56 N GLY A 592 26.490 27.639 57.396 1.00 21.52 N +ATOM 57 CA GLY A 592 27.888 27.722 57.777 1.00 21.42 C +ATOM 58 C GLY A 592 28.652 28.778 57.005 1.00 21.65 C +ATOM 59 O GLY A 592 28.125 29.865 56.734 1.00 22.84 O +ATOM 60 N LYS A 593 29.889 28.448 56.645 1.00 22.01 N +ATOM 61 CA LYS A 593 30.827 29.407 56.067 1.00 22.97 C +ATOM 62 C LYS A 593 30.478 29.811 54.638 1.00 23.48 C +ATOM 63 O LYS A 593 29.844 29.055 53.901 1.00 22.66 O +ATOM 64 CB LYS A 593 32.270 28.884 56.150 1.00 24.96 C +ATOM 65 CG LYS A 593 32.621 27.772 55.164 1.00 26.43 C +ATOM 66 CD LYS A 593 34.088 27.375 55.269 1.00 28.13 C +ATOM 67 CE LYS A 593 34.500 26.475 54.117 1.00 29.03 C +ATOM 68 NZ LYS A 593 35.712 25.665 54.424 1.00 30.16 N1+ +ATOM 69 N THR A 594 30.899 31.014 54.266 1.00 24.20 N +ATOM 70 CA THR A 594 30.711 31.525 52.917 1.00 23.86 C +ATOM 71 C THR A 594 31.695 30.869 51.951 1.00 24.20 C +ATOM 72 O THR A 594 32.908 30.839 52.194 1.00 24.44 O +ATOM 73 CB THR A 594 30.844 33.060 52.910 1.00 25.93 C +ATOM 74 CG2 THR A 594 30.615 33.627 51.513 1.00 24.79 C +ATOM 75 OG1 THR A 594 29.766 33.623 53.665 1.00 26.39 O +ATOM 76 N LEU A 595 31.149 30.333 50.864 1.00 21.57 N +ATOM 77 CA LEU A 595 31.938 29.660 49.840 1.00 21.62 C +ATOM 78 C LEU A 595 32.154 30.564 48.630 1.00 23.45 C +ATOM 79 O LEU A 595 33.048 30.326 47.816 1.00 25.99 O +ATOM 80 CB LEU A 595 31.255 28.355 49.426 1.00 20.33 C +ATOM 81 CG LEU A 595 31.074 27.310 50.531 1.00 19.10 C +ATOM 82 CD1 LEU A 595 30.181 26.192 50.029 1.00 19.33 C +ATOM 83 CD2 LEU A 595 32.421 26.756 50.983 1.00 19.31 C +ATOM 84 N GLY A 596 31.323 31.595 48.519 1.00 21.44 N +ATOM 85 CA GLY A 596 31.424 32.568 47.447 1.00 22.48 C +ATOM 86 C GLY A 596 30.353 33.627 47.602 1.00 22.29 C +ATOM 87 O GLY A 596 29.272 33.343 48.110 1.00 20.60 O +ATOM 88 N ALA A 597 30.654 34.847 47.172 1.00 23.14 N +ATOM 89 CA ALA A 597 29.702 35.947 47.302 1.00 24.58 C +ATOM 90 C ALA A 597 29.839 36.966 46.185 1.00 24.58 C +ATOM 91 O ALA A 597 30.944 37.367 45.824 1.00 24.41 O +ATOM 92 CB ALA A 597 29.847 36.629 48.664 1.00 24.92 C +ATOM 93 N GLY A 598 28.697 37.362 45.638 1.00 25.43 N +ATOM 94 CA GLY A 598 28.625 38.443 44.675 1.00 26.60 C +ATOM 95 C GLY A 598 27.797 39.567 45.265 1.00 27.65 C +ATOM 96 O GLY A 598 27.534 39.580 46.470 1.00 25.58 O +ATOM 97 N ALA A 599 27.373 40.491 44.408 1.00 29.87 N +ATOM 98 CA ALA A 599 26.592 41.656 44.822 1.00 30.64 C +ATOM 99 C ALA A 599 25.236 41.294 45.422 1.00 31.61 C +ATOM 100 O ALA A 599 24.846 41.836 46.458 1.00 31.78 O +ATOM 101 CB ALA A 599 26.415 42.611 43.648 1.00 31.09 C +ATOM 102 N PHE A 600 24.525 40.373 44.777 1.00 30.27 N +ATOM 103 CA PHE A 600 23.149 40.060 45.165 1.00 31.14 C +ATOM 104 C PHE A 600 22.965 38.649 45.699 1.00 29.41 C +ATOM 105 O PHE A 600 21.893 38.305 46.199 1.00 28.84 O +ATOM 106 CB PHE A 600 22.199 40.300 43.988 1.00 32.29 C +ATOM 107 CG PHE A 600 22.189 41.721 43.498 1.00 34.41 C +ATOM 108 CD1 PHE A 600 21.685 42.744 44.297 1.00 35.77 C +ATOM 109 CD2 PHE A 600 22.691 42.036 42.241 1.00 35.02 C +ATOM 110 CE1 PHE A 600 21.680 44.063 43.847 1.00 36.09 C +ATOM 111 CE2 PHE A 600 22.690 43.355 41.781 1.00 36.31 C +ATOM 112 CZ PHE A 600 22.184 44.366 42.587 1.00 36.86 C +ATOM 113 N GLY A 601 24.010 37.835 45.596 1.00 28.91 N +ATOM 114 CA GLY A 601 23.924 36.450 46.017 1.00 26.07 C +ATOM 115 C GLY A 601 25.186 35.931 46.663 1.00 23.41 C +ATOM 116 O GLY A 601 26.262 36.515 46.518 1.00 21.63 O +ATOM 117 N LYS A 602 25.041 34.822 47.380 1.00 22.52 N +ATOM 118 CA LYS A 602 26.165 34.154 48.009 1.00 20.45 C +ATOM 119 C LYS A 602 25.912 32.656 48.107 1.00 19.40 C +ATOM 120 O LYS A 602 24.764 32.212 48.160 1.00 19.92 O +ATOM 121 CB LYS A 602 26.463 34.760 49.395 1.00 23.22 C +ATOM 122 CG LYS A 602 25.420 34.493 50.472 1.00 25.63 C +ATOM 123 CD LYS A 602 25.530 35.493 51.628 1.00 29.03 C +ATOM 124 CE LYS A 602 26.702 35.172 52.542 1.00 30.75 C +ATOM 125 NZ LYS A 602 26.481 35.663 53.941 1.00 32.31 N1+ +ATOM 126 N VAL A 603 26.989 31.882 48.111 1.00 16.18 N +ATOM 127 CA VAL A 603 26.883 30.457 48.394 1.00 16.19 C +ATOM 128 C VAL A 603 27.497 30.195 49.752 1.00 16.51 C +ATOM 129 O VAL A 603 28.591 30.679 50.046 1.00 18.03 O +ATOM 130 CB VAL A 603 27.541 29.589 47.294 1.00 16.16 C +ATOM 131 CG1 VAL A 603 27.527 28.106 47.683 1.00 16.20 C +ATOM 132 CG2 VAL A 603 26.806 29.781 45.976 1.00 16.97 C +ATOM 133 N VAL A 604 26.785 29.437 50.581 1.00 17.18 N +ATOM 134 CA VAL A 604 27.303 29.045 51.883 1.00 17.38 C +ATOM 135 C VAL A 604 27.303 27.536 52.046 1.00 18.21 C +ATOM 136 O VAL A 604 26.484 26.832 51.452 1.00 20.44 O +ATOM 137 CB VAL A 604 26.510 29.690 53.066 1.00 19.00 C +ATOM 138 CG1 VAL A 604 26.411 31.204 52.909 1.00 20.71 C +ATOM 139 CG2 VAL A 604 25.126 29.062 53.216 1.00 19.07 C +ATOM 140 N GLU A 605 28.236 27.044 52.846 1.00 17.44 N +ATOM 141 CA GLU A 605 28.197 25.660 53.283 1.00 17.30 C +ATOM 142 C GLU A 605 27.084 25.566 54.316 1.00 17.26 C +ATOM 143 O GLU A 605 26.856 26.513 55.057 1.00 20.00 O +ATOM 144 CB GLU A 605 29.535 25.262 53.902 1.00 18.36 C +ATOM 145 CG GLU A 605 29.673 23.771 54.168 1.00 20.90 C +ATOM 146 CD GLU A 605 31.047 23.382 54.665 1.00 21.35 C +ATOM 147 OE1 GLU A 605 31.988 24.184 54.513 1.00 25.95 O +ATOM 148 OE2 GLU A 605 31.187 22.263 55.201 1.00 23.47 O1- +ATOM 149 N ALA A 606 26.380 24.443 54.361 1.00 17.34 N +ATOM 150 CA ALA A 606 25.310 24.279 55.348 1.00 16.80 C +ATOM 151 C ALA A 606 25.094 22.815 55.663 1.00 17.71 C +ATOM 152 O ALA A 606 25.666 21.947 55.011 1.00 17.72 O +ATOM 153 CB ALA A 606 24.011 24.909 54.854 1.00 15.73 C +ATOM 154 N THR A 607 24.286 22.558 56.690 1.00 18.09 N +ATOM 155 CA THR A 607 23.857 21.209 57.028 1.00 17.11 C +ATOM 156 C THR A 607 22.359 21.085 56.766 1.00 17.87 C +ATOM 157 O THR A 607 21.574 21.960 57.144 1.00 19.73 O +ATOM 158 CB THR A 607 24.170 20.918 58.508 1.00 19.06 C +ATOM 159 CG2 THR A 607 23.832 19.469 58.868 1.00 17.98 C +ATOM 160 OG1 THR A 607 25.586 20.997 58.714 1.00 20.55 O +ATOM 161 N ALA A 608 21.970 19.993 56.122 1.00 17.86 N +ATOM 162 CA ALA A 608 20.568 19.720 55.835 1.00 17.40 C +ATOM 163 C ALA A 608 20.134 18.459 56.571 1.00 17.79 C +ATOM 164 O ALA A 608 20.889 17.500 56.627 1.00 17.04 O +ATOM 165 CB ALA A 608 20.363 19.565 54.339 1.00 16.82 C +ATOM 166 N TYR A 609 18.928 18.479 57.139 1.00 19.43 N +ATOM 167 CA TYR A 609 18.407 17.357 57.927 1.00 22.11 C +ATOM 168 C TYR A 609 17.276 16.636 57.233 1.00 25.19 C +ATOM 169 O TYR A 609 16.272 17.244 56.865 1.00 24.93 O +ATOM 170 CB TYR A 609 17.968 17.824 59.312 1.00 22.65 C +ATOM 171 CG TYR A 609 19.149 18.226 60.133 1.00 21.39 C +ATOM 172 CD1 TYR A 609 19.914 17.267 60.801 1.00 23.69 C +ATOM 173 CD2 TYR A 609 19.543 19.554 60.202 1.00 22.21 C +ATOM 174 CE1 TYR A 609 21.021 17.633 61.534 1.00 23.37 C +ATOM 175 CE2 TYR A 609 20.645 19.930 60.934 1.00 24.32 C +ATOM 176 CZ TYR A 609 21.382 18.967 61.591 1.00 21.99 C +ATOM 177 OH TYR A 609 22.476 19.337 62.321 1.00 25.25 O +ATOM 178 N GLY A 610 17.458 15.328 57.062 1.00 25.56 N +ATOM 179 CA GLY A 610 16.485 14.494 56.383 1.00 30.20 C +ATOM 180 C GLY A 610 16.277 14.888 54.938 1.00 31.94 C +ATOM 181 O GLY A 610 15.172 14.746 54.407 1.00 33.72 O +ATOM 182 N LEU A 611 17.334 15.401 54.310 1.00 33.53 N +ATOM 183 CA LEU A 611 17.279 15.800 52.912 1.00 35.65 C +ATOM 184 C LEU A 611 17.226 14.573 52.008 1.00 37.92 C +ATOM 185 O LEU A 611 16.376 14.490 51.124 1.00 39.42 O +ATOM 186 CB LEU A 611 18.465 16.704 52.551 1.00 33.96 C +ATOM 187 CG LEU A 611 18.525 17.321 51.148 1.00 31.60 C +ATOM 188 CD1 LEU A 611 17.246 18.062 50.771 1.00 32.07 C +ATOM 189 CD2 LEU A 611 19.709 18.249 51.063 1.00 31.40 C +ATOM 190 N ILE A 612 18.129 13.624 52.241 1.00 42.15 N +ATOM 191 CA ILE A 612 18.117 12.354 51.513 1.00 45.31 C +ATOM 192 C ILE A 612 17.723 11.192 52.428 1.00 46.90 C +ATOM 193 O ILE A 612 17.008 10.281 52.007 1.00 47.86 O +ATOM 194 CB ILE A 612 19.478 12.081 50.801 1.00 46.15 C +ATOM 195 CG1 ILE A 612 20.657 12.232 51.768 1.00 47.28 C +ATOM 196 CG2 ILE A 612 19.648 12.997 49.592 1.00 46.42 C +ATOM 197 CD1 ILE A 612 21.555 11.014 51.836 1.00 48.11 C +ATOM 198 N LYS A 613 18.185 11.250 53.677 1.00 48.83 N +ATOM 199 CA LYS A 613 17.924 10.224 54.684 1.00 51.16 C +ATOM 200 C LYS A 613 17.322 10.880 55.928 1.00 52.28 C +ATOM 201 O LYS A 613 17.854 11.875 56.422 1.00 53.10 O +ATOM 202 CB LYS A 613 19.224 9.498 55.035 1.00 51.74 C +ATOM 203 CG LYS A 613 19.047 8.160 55.741 1.00 52.65 C +ATOM 204 CD LYS A 613 20.303 7.304 55.616 1.00 53.12 C +ATOM 205 CE LYS A 613 21.208 7.444 56.837 1.00 53.55 C +ATOM 206 NZ LYS A 613 22.334 6.466 56.817 1.00 53.51 N1+ +ATOM 207 N SER A 614 16.233 10.298 56.433 1.00 53.12 N +ATOM 208 CA SER A 614 15.385 10.908 57.470 1.00 53.72 C +ATOM 209 C SER A 614 16.096 11.436 58.726 1.00 53.33 C +ATOM 210 O SER A 614 15.877 12.582 59.129 1.00 54.19 O +ATOM 211 CB SER A 614 14.258 9.950 57.872 1.00 54.18 C +ATOM 212 OG SER A 614 13.114 10.669 58.298 1.00 54.75 O +ATOM 213 N ASP A 615 16.928 10.604 59.346 1.00 52.37 N +ATOM 214 CA ASP A 615 17.647 11.007 60.554 1.00 50.61 C +ATOM 215 C ASP A 615 19.146 11.154 60.286 1.00 47.81 C +ATOM 216 O ASP A 615 19.983 10.633 61.032 1.00 48.66 O +ATOM 217 CB ASP A 615 17.382 10.022 61.702 1.00 52.14 C +ATOM 218 CG ASP A 615 15.967 10.130 62.257 1.00 53.22 C +ATOM 219 OD1 ASP A 615 15.453 11.263 62.404 1.00 53.60 O +ATOM 220 OD2 ASP A 615 15.292 9.128 62.583 1.00 53.91 O1- +ATOM 221 N ALA A 616 19.474 11.872 59.214 1.00 42.88 N +ATOM 222 CA ALA A 616 20.861 12.092 58.827 1.00 38.60 C +ATOM 223 C ALA A 616 21.153 13.560 58.516 1.00 34.36 C +ATOM 224 O ALA A 616 20.456 14.189 57.718 1.00 35.98 O +ATOM 225 CB ALA A 616 21.231 11.212 57.640 1.00 38.32 C +ATOM 226 N ALA A 617 22.178 14.094 59.175 1.00 29.84 N +ATOM 227 CA ALA A 617 22.745 15.387 58.832 1.00 26.60 C +ATOM 228 C ALA A 617 23.637 15.199 57.617 1.00 24.93 C +ATOM 229 O ALA A 617 24.406 14.238 57.543 1.00 23.35 O +ATOM 230 CB ALA A 617 23.553 15.936 59.987 1.00 27.57 C +ATOM 231 N MET A 618 23.521 16.094 56.647 1.00 20.72 N +ATOM 232 CA MET A 618 24.430 16.052 55.511 1.00 22.96 C +ATOM 233 C MET A 618 24.868 17.454 55.145 1.00 20.98 C +ATOM 234 O MET A 618 24.098 18.405 55.254 1.00 19.80 O +ATOM 235 CB MET A 618 23.810 15.324 54.315 1.00 26.39 C +ATOM 236 CG MET A 618 22.790 16.122 53.534 1.00 28.94 C +ATOM 237 SD MET A 618 22.379 15.373 51.957 1.00 31.62 S +ATOM 238 CE MET A 618 23.755 15.863 50.983 1.00 29.17 C +ATOM 239 N THR A 619 26.122 17.575 54.741 1.00 18.39 N +ATOM 240 CA THR A 619 26.653 18.856 54.320 1.00 15.87 C +ATOM 241 C THR A 619 26.178 19.131 52.903 1.00 15.85 C +ATOM 242 O THR A 619 26.179 18.249 52.042 1.00 16.14 O +ATOM 243 CB THR A 619 28.185 18.849 54.399 1.00 18.96 C +ATOM 244 CG2 THR A 619 28.746 20.222 54.094 1.00 17.25 C +ATOM 245 OG1 THR A 619 28.577 18.626 55.761 1.00 19.87 O +ATOM 246 N VAL A 620 25.742 20.363 52.693 1.00 14.48 N +ATOM 247 CA VAL A 620 25.261 20.813 51.393 1.00 14.21 C +ATOM 248 C VAL A 620 25.851 22.182 51.101 1.00 15.52 C +ATOM 249 O VAL A 620 26.496 22.781 51.967 1.00 16.54 O +ATOM 250 CB VAL A 620 23.709 20.894 51.348 1.00 14.41 C +ATOM 251 CG1 VAL A 620 23.089 19.514 51.488 1.00 16.08 C +ATOM 252 CG2 VAL A 620 23.159 21.852 52.418 1.00 15.60 C +ATOM 253 N ALA A 621 25.662 22.652 49.870 1.00 14.55 N +ATOM 254 CA ALA A 621 25.930 24.037 49.521 1.00 15.49 C +ATOM 255 C ALA A 621 24.593 24.704 49.284 1.00 16.04 C +ATOM 256 O ALA A 621 23.671 24.086 48.747 1.00 14.47 O +ATOM 257 CB ALA A 621 26.803 24.123 48.272 1.00 16.69 C +ATOM 258 N VAL A 622 24.485 25.965 49.696 1.00 13.36 N +ATOM 259 CA VAL A 622 23.240 26.704 49.586 1.00 13.71 C +ATOM 260 C VAL A 622 23.508 28.047 48.929 1.00 16.07 C +ATOM 261 O VAL A 622 24.340 28.819 49.405 1.00 17.81 O +ATOM 262 CB VAL A 622 22.597 26.942 50.974 1.00 14.20 C +ATOM 263 CG1 VAL A 622 21.377 27.839 50.856 1.00 15.06 C +ATOM 264 CG2 VAL A 622 22.210 25.615 51.631 1.00 15.12 C +ATOM 265 N LYS A 623 22.794 28.321 47.845 1.00 15.28 N +ATOM 266 CA LYS A 623 22.880 29.616 47.183 1.00 15.99 C +ATOM 267 C LYS A 623 21.665 30.412 47.563 1.00 18.59 C +ATOM 268 O LYS A 623 20.534 29.962 47.394 1.00 18.45 O +ATOM 269 CB LYS A 623 22.950 29.477 45.663 1.00 16.10 C +ATOM 270 CG LYS A 623 23.366 30.767 44.954 1.00 18.14 C +ATOM 271 CD LYS A 623 23.356 30.611 43.436 1.00 19.14 C +ATOM 272 CE LYS A 623 24.604 29.923 42.930 1.00 24.52 C +ATOM 273 NZ LYS A 623 24.637 29.939 41.447 1.00 24.00 N1+ +ATOM 274 N MET A 624 21.911 31.614 48.058 1.00 20.86 N +ATOM 275 CA MET A 624 20.839 32.461 48.545 1.00 23.95 C +ATOM 276 C MET A 624 21.013 33.876 48.059 1.00 25.17 C +ATOM 277 O MET A 624 22.129 34.334 47.798 1.00 23.70 O +ATOM 278 CB MET A 624 20.821 32.450 50.070 1.00 24.17 C +ATOM 279 CG MET A 624 22.010 33.149 50.686 1.00 24.79 C +ATOM 280 SD MET A 624 22.115 32.903 52.439 1.00 29.27 S +ATOM 281 CE MET A 624 22.204 31.138 52.563 1.00 26.72 C +ATOM 282 N LEU A 625 19.892 34.572 47.936 1.00 28.50 N +ATOM 283 CA LEU A 625 19.918 35.990 47.695 1.00 31.97 C +ATOM 284 C LEU A 625 20.195 36.667 49.022 1.00 32.72 C +ATOM 285 O LEU A 625 19.705 36.231 50.072 1.00 33.83 O +ATOM 286 CB LEU A 625 18.569 36.458 47.156 1.00 34.16 C +ATOM 287 CG LEU A 625 18.431 36.938 45.711 1.00 36.01 C +ATOM 288 CD1 LEU A 625 18.896 35.912 44.701 1.00 35.62 C +ATOM 289 CD2 LEU A 625 16.978 37.318 45.468 1.00 36.47 C +ATOM 290 N LYS A 626 21.008 37.712 48.965 1.00 32.66 N +ATOM 291 CA LYS A 626 21.174 38.618 50.086 1.00 34.42 C +ATOM 292 C LYS A 626 19.885 39.436 50.210 1.00 35.75 C +ATOM 293 O LYS A 626 19.161 39.595 49.219 1.00 36.42 O +ATOM 294 CB LYS A 626 22.375 39.533 49.838 1.00 33.67 C +ATOM 295 CG LYS A 626 23.720 38.867 50.093 1.00 36.16 C +ATOM 296 CD LYS A 626 24.741 39.255 49.039 1.00 35.95 C +ATOM 297 CE LYS A 626 26.157 39.134 49.573 1.00 36.92 C +ATOM 298 NZ LYS A 626 26.989 40.315 49.214 1.00 37.78 N1+ +ATOM 299 N PRO A 627 19.577 39.928 51.414 1.00 35.97 N +ATOM 300 CA PRO A 627 18.441 40.842 51.622 1.00 36.55 C +ATOM 301 C PRO A 627 18.375 42.016 50.633 1.00 38.08 C +ATOM 302 O PRO A 627 17.277 42.521 50.371 1.00 38.08 O +ATOM 303 CB PRO A 627 18.685 41.373 53.035 1.00 35.88 C +ATOM 304 CG PRO A 627 19.398 40.266 53.727 1.00 36.25 C +ATOM 305 CD PRO A 627 20.260 39.608 52.683 1.00 35.93 C +ATOM 306 N SER A 628 19.522 42.426 50.090 1.00 38.68 N +ATOM 307 CA SER A 628 19.599 43.586 49.197 1.00 39.79 C +ATOM 308 C SER A 628 19.321 43.268 47.721 1.00 39.55 C +ATOM 309 O SER A 628 19.498 44.125 46.850 1.00 41.57 O +ATOM 310 CB SER A 628 20.965 44.262 49.333 1.00 40.72 C +ATOM 311 OG SER A 628 21.927 43.637 48.501 1.00 42.22 O +ATOM 312 N ALA A 629 18.893 42.043 47.438 1.00 39.12 N +ATOM 313 CA ALA A 629 18.607 41.658 46.061 1.00 37.01 C +ATOM 314 C ALA A 629 17.158 41.959 45.682 1.00 34.97 C +ATOM 315 O ALA A 629 16.262 41.961 46.533 1.00 33.62 O +ATOM 316 CB ALA A 629 18.932 40.214 45.838 1.00 37.46 C +ATOM 317 N HIS A 630 16.949 42.202 44.392 1.00 32.12 N +ATOM 318 CA HIS A 630 15.650 42.587 43.862 1.00 29.61 C +ATOM 319 C HIS A 630 14.935 41.400 43.215 1.00 26.93 C +ATOM 320 O HIS A 630 15.506 40.309 43.082 1.00 22.63 O +ATOM 321 CB HIS A 630 15.822 43.721 42.843 1.00 33.11 C +ATOM 322 CG HIS A 630 16.873 44.722 43.220 1.00 35.87 C +ATOM 323 CD2 HIS A 630 18.139 44.899 42.771 1.00 37.04 C +ATOM 324 ND1 HIS A 630 16.665 45.696 44.174 1.00 37.11 N +ATOM 325 CE1 HIS A 630 17.757 46.430 44.296 1.00 37.72 C +ATOM 326 NE2 HIS A 630 18.667 45.966 43.458 1.00 38.20 N +ATOM 327 N LEU A 631 13.684 41.621 42.817 1.00 24.64 N +ATOM 328 CA LEU A 631 12.886 40.616 42.112 1.00 22.89 C +ATOM 329 C LEU A 631 13.629 40.030 40.910 1.00 21.70 C +ATOM 330 O LEU A 631 13.561 38.822 40.663 1.00 20.14 O +ATOM 331 CB LEU A 631 11.533 41.200 41.682 1.00 24.89 C +ATOM 332 CG LEU A 631 10.503 40.299 40.984 1.00 24.39 C +ATOM 333 CD1 LEU A 631 10.059 39.150 41.889 1.00 25.14 C +ATOM 334 CD2 LEU A 631 9.302 41.115 40.528 1.00 24.29 C +END diff --git a/testing/data/1ubq.xml.gz b/testing/data/1ubq.xml.gz new file mode 100644 index 000000000..bf21d3e42 Binary files /dev/null and b/testing/data/1ubq.xml.gz differ diff --git a/testing/data/1v5a-2models-1st-trunc.cif b/testing/data/1v5a-2models-1st-trunc.cif new file mode 100644 index 000000000..32a3fb524 --- /dev/null +++ b/testing/data/1v5a-2models-1st-trunc.cif @@ -0,0 +1,1145 @@ +data_1V5A +# +_entry.id 1V5A +# +_audit_conform.dict_name mmcif_pdbx.dic +_audit_conform.dict_version 4.007 +_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic +# +loop_ +_database_2.database_id +_database_2.database_code +PDB 1V5A +RCSB RCSB006223 +# +loop_ +_database_PDB_rev.num +_database_PDB_rev.date +_database_PDB_rev.date_original +_database_PDB_rev.status +_database_PDB_rev.replaces +_database_PDB_rev.mod_type +1 2005-03-01 2003-11-21 ? 1V5A 0 +2 2009-02-24 ? ? 1V5A 1 +# +_database_PDB_rev_record.rev_num 2 +_database_PDB_rev_record.type VERSN +_database_PDB_rev_record.details ? +# +_pdbx_database_status.status_code REL +_pdbx_database_status.entry_id 1V5A +_pdbx_database_status.deposit_site PDBJ +_pdbx_database_status.process_site PDBJ +_pdbx_database_status.status_code_sf ? +_pdbx_database_status.status_code_mr ? +_pdbx_database_status.SG_entry ? +# +loop_ +_audit_author.name +_audit_author.pdbx_ordinal +'Kohno, T.' 1 +'Sasaki, T.' 2 +'Sato, K.' 3 +# +_citation.id primary +_citation.title 'Solution Structure of Covalitoxin I' +_citation.journal_abbrev 'To be Published' +_citation.journal_volume ? +_citation.page_first ? +_citation.page_last ? +_citation.year ? +_citation.journal_id_ASTM ? +_citation.country ? +_citation.journal_id_ISSN ? +_citation.journal_id_CSD 0353 +_citation.book_publisher ? +_citation.pdbx_database_id_PubMed ? +_citation.pdbx_database_id_DOI ? +# +loop_ +_citation_author.citation_id +_citation_author.name +_citation_author.ordinal +primary 'Kohno, T.' 1 +primary 'Sasaki, T.' 2 +primary 'Sato, K.' 3 +# +_entity.id 1 +_entity.type polymer +_entity.src_method syn +_entity.pdbx_description Covalitoxin-I +_entity.formula_weight 2818.430 +_entity.pdbx_number_of_molecules 1 +_entity.details ? +# +_entity_poly.entity_id 1 +_entity_poly.type 'polypeptide(L)' +_entity_poly.nstd_linkage no +_entity_poly.nstd_monomer no +_entity_poly.pdbx_seq_one_letter_code RCLPSGKACAGVTQKIPCCGSCVRGKCS +_entity_poly.pdbx_seq_one_letter_code_can RCLPSGKACAGVTQKIPCCGSCVRGKCS +_entity_poly.pdbx_strand_id A +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.num +_entity_poly_seq.mon_id +_entity_poly_seq.hetero +1 1 ARG n +1 2 CYS n +1 3 LEU n +1 4 PRO n +1 5 SER n +1 6 GLY n +1 7 LYS n +1 8 ALA n +1 9 CYS n +1 10 ALA n +1 11 GLY n +1 12 VAL n +1 13 THR n +1 14 GLN n +1 15 LYS n +1 16 ILE n +1 17 PRO n +1 18 CYS n +1 19 CYS n +1 20 GLY n +1 21 SER n +1 22 CYS n +1 23 VAL n +1 24 ARG n +1 25 GLY n +1 26 LYS n +1 27 CYS n +1 28 SER n +# +_pdbx_entity_src_syn.entity_id 1 +_pdbx_entity_src_syn.organism_scientific ? +_pdbx_entity_src_syn.organism_common_name ? +_pdbx_entity_src_syn.ncbi_taxonomy_id ? +_pdbx_entity_src_syn.details +'This peptide was chemically synthesized. This sequence occurs naturally in Coremiocnemis validus.' +# +_struct_ref.id 1 +_struct_ref.entity_id 1 +_struct_ref.db_name PDB +_struct_ref.db_code 1V5A +_struct_ref.pdbx_db_accession 1V5A +_struct_ref.biol_id . +# +_struct_ref_seq.align_id 1 +_struct_ref_seq.ref_id 1 +_struct_ref_seq.pdbx_PDB_id_code 1V5A +_struct_ref_seq.pdbx_strand_id A +_struct_ref_seq.seq_align_beg 1 +_struct_ref_seq.pdbx_seq_align_beg_ins_code ? +_struct_ref_seq.seq_align_end 28 +_struct_ref_seq.pdbx_seq_align_end_ins_code ? +_struct_ref_seq.pdbx_db_accession 1V5A +_struct_ref_seq.db_align_beg 1 +_struct_ref_seq.db_align_end 28 +_struct_ref_seq.pdbx_auth_seq_align_beg 1 +_struct_ref_seq.pdbx_auth_seq_align_end 28 +# +loop_ +_chem_comp.id +_chem_comp.type +_chem_comp.mon_nstd_flag +_chem_comp.name +_chem_comp.pdbx_synonyms +_chem_comp.formula +_chem_comp.formula_weight +ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.210 +CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.154 +LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.174 +PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.132 +SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093 +GLY 'PEPTIDE LINKING' y GLYCINE ? 'C2 H5 N O2' 75.067 +LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.197 +ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.094 +VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.147 +THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.120 +GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.146 +ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.174 +# +loop_ +_pdbx_nmr_exptl.experiment_id +_pdbx_nmr_exptl.solution_id +_pdbx_nmr_exptl.conditions_id +_pdbx_nmr_exptl.type +1 1 1 '2D NOESY' +2 1 1 DQF-COSY +3 1 1 '2D TOCSY' +4 1 1 PE-COSY +# +_pdbx_nmr_exptl_sample_conditions.conditions_id 1 +_pdbx_nmr_exptl_sample_conditions.temperature 298 +_pdbx_nmr_exptl_sample_conditions.pressure ambient +_pdbx_nmr_exptl_sample_conditions.pH 5.0 +_pdbx_nmr_exptl_sample_conditions.ionic_strength 0 +_pdbx_nmr_exptl_sample_conditions.pressure_units ? +# +_pdbx_nmr_sample_details.solution_id 1 +_pdbx_nmr_sample_details.contents '5mM Covalitoxin-I; 90% H2O, 10% D2O' +_pdbx_nmr_sample_details.solvent_system '90% H2O, 10% D2O' +# +_pdbx_nmr_spectrometer.spectrometer_id 1 +_pdbx_nmr_spectrometer.type ? +_pdbx_nmr_spectrometer.manufacturer Bruker +_pdbx_nmr_spectrometer.model DRX +_pdbx_nmr_spectrometer.field_strength 500 +# +_pdbx_nmr_refine.entry_id 1V5A +_pdbx_nmr_refine.method 'distance geometry, simulated annealing' +_pdbx_nmr_refine.details ? +# +_pdbx_nmr_details.entry_id 1V5A +_pdbx_nmr_details.text 'This structure was determined using standard 2D homonuclear techniques.' +# +_pdbx_nmr_ensemble.entry_id 1V5A +_pdbx_nmr_ensemble.conformers_calculated_total_number 50 +_pdbx_nmr_ensemble.conformers_submitted_total_number 3 +_pdbx_nmr_ensemble.conformer_selection_criteria 'structures with the lowest energy' +_pdbx_nmr_ensemble.average_constraints_per_residue ? +_pdbx_nmr_ensemble.average_constraint_violations_per_residue ? +_pdbx_nmr_ensemble.maximum_distance_constraint_violation ? +_pdbx_nmr_ensemble.average_distance_constraint_violation ? +_pdbx_nmr_ensemble.maximum_upper_distance_constraint_violation ? +_pdbx_nmr_ensemble.maximum_lower_distance_constraint_violation ? +_pdbx_nmr_ensemble.distance_constraint_violation_method ? +_pdbx_nmr_ensemble.maximum_torsion_angle_constraint_violation ? +_pdbx_nmr_ensemble.average_torsion_angle_constraint_violation ? +_pdbx_nmr_ensemble.torsion_angle_constraint_violation_method ? +# +_pdbx_nmr_representative.entry_id 1V5A +_pdbx_nmr_representative.conformer_id 1 +_pdbx_nmr_representative.selection_criteria 'lowest energy' +# +loop_ +_pdbx_nmr_software.name +_pdbx_nmr_software.version +_pdbx_nmr_software.classification +_pdbx_nmr_software.authors +_pdbx_nmr_software.ordinal +XWINNMR 2.6 collection Bruker 1 +XWINNMR 2.6 'data analysis' Bruker 2 +X-PLOR 3.1 refinement ? 3 +# +_exptl.entry_id 1V5A +_exptl.method 'SOLUTION NMR' +_exptl.crystals_number ? +# +_exptl_crystal.id 1 +_exptl_crystal.density_meas ? +_exptl_crystal.density_Matthews ? +_exptl_crystal.density_percent_sol ? +_exptl_crystal.description ? +# +_diffrn.id 1 +_diffrn.ambient_temp ? +_diffrn.ambient_temp_details ? +_diffrn.crystal_id 1 +# +_diffrn_radiation.diffrn_id 1 +_diffrn_radiation.wavelength_id 1 +_diffrn_radiation.pdbx_monochromatic_or_laue_m_l M +_diffrn_radiation.monochromator ? +_diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' +_diffrn_radiation.pdbx_scattering_type x-ray +# +_diffrn_radiation_wavelength.id 1 +_diffrn_radiation_wavelength.wavelength . +_diffrn_radiation_wavelength.wt 1.0 +# +_struct.entry_id 1V5A +_struct.title 'Solution Structure of Covalitoxin I' +_struct.pdbx_descriptor 'Covalitoxin I' +_struct.pdbx_model_details ? +_struct.pdbx_CASP_flag ? +_struct.pdbx_model_type_details ? +# +_struct_keywords.entry_id 1V5A +_struct_keywords.pdbx_keywords TOXIN +_struct_keywords.text 'TOXIN, VENOM OF CORECNEMIUS VALIDUS, DISULFIDE BOND' +# +_struct_asym.id A +_struct_asym.pdbx_blank_PDB_chainid_flag N +_struct_asym.pdbx_modified N +_struct_asym.entity_id 1 +_struct_asym.details ? +# +_struct_biol.id 1 +# +loop_ +_struct_conn.id +_struct_conn.conn_type_id +_struct_conn.pdbx_PDB_id +_struct_conn.ptnr1_label_asym_id +_struct_conn.ptnr1_label_comp_id +_struct_conn.ptnr1_label_seq_id +_struct_conn.ptnr1_label_atom_id +_struct_conn.pdbx_ptnr1_label_alt_id +_struct_conn.pdbx_ptnr1_PDB_ins_code +_struct_conn.pdbx_ptnr1_standard_comp_id +_struct_conn.ptnr1_symmetry +_struct_conn.ptnr2_label_asym_id +_struct_conn.ptnr2_label_comp_id +_struct_conn.ptnr2_label_seq_id +_struct_conn.ptnr2_label_atom_id +_struct_conn.pdbx_ptnr2_label_alt_id +_struct_conn.pdbx_ptnr2_PDB_ins_code +_struct_conn.ptnr1_auth_asym_id +_struct_conn.ptnr1_auth_comp_id +_struct_conn.ptnr1_auth_seq_id +_struct_conn.ptnr2_auth_asym_id +_struct_conn.ptnr2_auth_comp_id +_struct_conn.ptnr2_auth_seq_id +_struct_conn.ptnr2_symmetry +_struct_conn.pdbx_ptnr3_label_atom_id +_struct_conn.pdbx_ptnr3_label_seq_id +_struct_conn.pdbx_ptnr3_label_comp_id +_struct_conn.pdbx_ptnr3_label_asym_id +_struct_conn.pdbx_ptnr3_label_alt_id +_struct_conn.pdbx_ptnr3_PDB_ins_code +_struct_conn.details +_struct_conn.pdbx_dist_value +_struct_conn.pdbx_value_order +disulf1 disulf ? A CYS 2 SG ? ? ? 1_555 A CYS 19 SG ? ? A CYS 2 A CYS 19 1_555 ? ? ? ? ? ? ? 2.021 ? +disulf2 disulf ? A CYS 9 SG ? ? ? 1_555 A CYS 22 SG ? ? A CYS 9 A CYS 22 1_555 ? ? ? ? ? ? ? 2.020 ? +disulf3 disulf ? A CYS 18 SG ? ? ? 1_555 A CYS 27 SG ? ? A CYS 18 A CYS 27 1_555 ? ? ? ? ? ? ? 2.020 ? +# +_struct_conn_type.id disulf +_struct_conn_type.criteria ? +_struct_conn_type.reference ? +# +_struct_sheet.id A +_struct_sheet.type ? +_struct_sheet.number_strands 2 +_struct_sheet.details ? +# +_struct_sheet_order.sheet_id A +_struct_sheet_order.range_id_1 1 +_struct_sheet_order.range_id_2 2 +_struct_sheet_order.offset ? +_struct_sheet_order.sense anti-parallel +# +loop_ +_struct_sheet_range.sheet_id +_struct_sheet_range.id +_struct_sheet_range.beg_label_comp_id +_struct_sheet_range.beg_label_asym_id +_struct_sheet_range.beg_label_seq_id +_struct_sheet_range.pdbx_beg_PDB_ins_code +_struct_sheet_range.end_label_comp_id +_struct_sheet_range.end_label_asym_id +_struct_sheet_range.end_label_seq_id +_struct_sheet_range.pdbx_end_PDB_ins_code +_struct_sheet_range.symmetry +_struct_sheet_range.beg_auth_comp_id +_struct_sheet_range.beg_auth_asym_id +_struct_sheet_range.beg_auth_seq_id +_struct_sheet_range.end_auth_comp_id +_struct_sheet_range.end_auth_asym_id +_struct_sheet_range.end_auth_seq_id +A 1 CYS A 22 ? VAL A 23 ? ? CYS A 22 VAL A 23 +A 2 LYS A 26 ? CYS A 27 ? ? LYS A 26 CYS A 27 +# +_pdbx_struct_sheet_hbond.sheet_id A +_pdbx_struct_sheet_hbond.range_id_1 1 +_pdbx_struct_sheet_hbond.range_id_2 2 +_pdbx_struct_sheet_hbond.range_1_label_atom_id N +_pdbx_struct_sheet_hbond.range_1_label_comp_id VAL +_pdbx_struct_sheet_hbond.range_1_label_asym_id A +_pdbx_struct_sheet_hbond.range_1_label_seq_id 23 +_pdbx_struct_sheet_hbond.range_1_PDB_ins_code ? +_pdbx_struct_sheet_hbond.range_1_auth_atom_id N +_pdbx_struct_sheet_hbond.range_1_auth_comp_id VAL +_pdbx_struct_sheet_hbond.range_1_auth_asym_id A +_pdbx_struct_sheet_hbond.range_1_auth_seq_id 23 +_pdbx_struct_sheet_hbond.range_2_label_atom_id O +_pdbx_struct_sheet_hbond.range_2_label_comp_id LYS +_pdbx_struct_sheet_hbond.range_2_label_asym_id A +_pdbx_struct_sheet_hbond.range_2_label_seq_id 26 +_pdbx_struct_sheet_hbond.range_2_PDB_ins_code ? +_pdbx_struct_sheet_hbond.range_2_auth_atom_id O +_pdbx_struct_sheet_hbond.range_2_auth_comp_id LYS +_pdbx_struct_sheet_hbond.range_2_auth_asym_id A +_pdbx_struct_sheet_hbond.range_2_auth_seq_id 26 +# +_database_PDB_matrix.entry_id 1V5A +_database_PDB_matrix.origx[1][1] 1.000000 +_database_PDB_matrix.origx[1][2] 0.000000 +_database_PDB_matrix.origx[1][3] 0.000000 +_database_PDB_matrix.origx[2][1] 0.000000 +_database_PDB_matrix.origx[2][2] 1.000000 +_database_PDB_matrix.origx[2][3] 0.000000 +_database_PDB_matrix.origx[3][1] 0.000000 +_database_PDB_matrix.origx[3][2] 0.000000 +_database_PDB_matrix.origx[3][3] 1.000000 +_database_PDB_matrix.origx_vector[1] 0.00000 +_database_PDB_matrix.origx_vector[2] 0.00000 +_database_PDB_matrix.origx_vector[3] 0.00000 +# +_atom_sites.entry_id 1V5A +_atom_sites.Cartn_transform_axes ? +_atom_sites.fract_transf_matrix[1][1] 1.000000 +_atom_sites.fract_transf_matrix[1][2] 0.000000 +_atom_sites.fract_transf_matrix[1][3] 0.000000 +_atom_sites.fract_transf_matrix[2][1] 0.000000 +_atom_sites.fract_transf_matrix[2][2] 1.000000 +_atom_sites.fract_transf_matrix[2][3] 0.000000 +_atom_sites.fract_transf_matrix[3][1] 0.000000 +_atom_sites.fract_transf_matrix[3][2] 0.000000 +_atom_sites.fract_transf_matrix[3][3] 1.000000 +_atom_sites.fract_transf_vector[1] 0.00000 +_atom_sites.fract_transf_vector[2] 0.00000 +_atom_sites.fract_transf_vector[3] 0.00000 +# +loop_ +_atom_type.symbol +N +C +O +H +S +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.Cartn_x_esd +_atom_site.Cartn_y_esd +_atom_site.Cartn_z_esd +_atom_site.occupancy_esd +_atom_site.B_iso_or_equiv_esd +_atom_site.pdbx_formal_charge +_atom_site.auth_seq_id +_atom_site.auth_comp_id +_atom_site.auth_asym_id +_atom_site.auth_atom_id +_atom_site.pdbx_PDB_model_num +ATOM 1 N N . ARG A 1 1 ? -4.606 7.079 6.177 1.00 0.00 ? ? ? ? ? ? 1 ARG A N 1 +ATOM 2 C CA . ARG A 1 1 ? -4.863 5.611 6.146 1.00 0.00 ? ? ? ? ? ? 1 ARG A CA 1 +ATOM 3 C C . ARG A 1 1 ? -3.754 4.899 5.368 1.00 0.00 ? ? ? ? ? ? 1 ARG A C 1 +ATOM 4 O O . ARG A 1 1 ? -3.813 3.709 5.131 1.00 0.00 ? ? ? ? ? ? 1 ARG A O 1 +ATOM 5 C CB . ARG A 1 1 ? -6.207 5.458 5.435 1.00 0.00 ? ? ? ? ? ? 1 ARG A CB 1 +ATOM 6 C CG . ARG A 1 1 ? -7.216 4.799 6.377 1.00 0.00 ? ? ? ? ? ? 1 ARG A CG 1 +ATOM 7 C CD . ARG A 1 1 ? -7.907 3.639 5.656 1.00 0.00 ? ? ? ? ? ? 1 ARG A CD 1 +ATOM 8 N NE . ARG A 1 1 ? -8.508 2.814 6.740 1.00 0.00 ? ? ? ? ? ? 1 ARG A NE 1 +ATOM 9 C CZ . ARG A 1 1 ? -8.480 1.512 6.661 1.00 0.00 ? ? ? ? ? ? 1 ARG A CZ 1 +ATOM 10 N NH1 . ARG A 1 1 ? -7.336 0.888 6.588 1.00 0.00 ? ? ? ? ? ? 1 ARG A NH1 1 +ATOM 11 N NH2 . ARG A 1 1 ? -9.595 0.835 6.656 1.00 0.00 ? ? ? ? ? ? 1 ARG A NH2 1 +ATOM 12 H H1 . ARG A 1 1 ? -5.357 7.552 6.718 1.00 0.00 ? ? ? ? ? ? 1 ARG A H1 1 +ATOM 13 H H2 . ARG A 1 1 ? -4.591 7.448 5.205 1.00 0.00 ? ? ? ? ? ? 1 ARG A H2 1 +ATOM 14 H H3 . ARG A 1 1 ? -3.688 7.260 6.631 1.00 0.00 ? ? ? ? ? ? 1 ARG A H3 1 +ATOM 15 H HA . ARG A 1 1 ? -4.930 5.219 7.148 1.00 0.00 ? ? ? ? ? ? 1 ARG A HA 1 +ATOM 16 H HB2 . ARG A 1 1 ? -6.570 6.433 5.143 1.00 0.00 ? ? ? ? ? ? 1 ARG A HB2 1 +ATOM 17 H HB3 . ARG A 1 1 ? -6.083 4.843 4.556 1.00 0.00 ? ? ? ? ? ? 1 ARG A HB3 1 +ATOM 18 H HG2 . ARG A 1 1 ? -6.702 4.426 7.251 1.00 0.00 ? ? ? ? ? ? 1 ARG A HG2 1 +ATOM 19 H HG3 . ARG A 1 1 ? -7.957 5.525 6.678 1.00 0.00 ? ? ? ? ? ? 1 ARG A HG3 1 +ATOM 20 H HD2 . ARG A 1 1 ? -8.678 4.015 4.995 1.00 0.00 ? ? ? ? ? ? 1 ARG A HD2 1 +ATOM 21 H HD3 . ARG A 1 1 ? -7.187 3.057 5.104 1.00 0.00 ? ? ? ? ? ? 1 ARG A HD3 1 +ATOM 22 H HE . ARG A 1 1 ? -8.924 3.249 7.514 1.00 0.00 ? ? ? ? ? ? 1 ARG A HE 1 +ATOM 23 H HH11 . ARG A 1 1 ? -6.482 1.407 6.592 1.00 0.00 ? ? ? ? ? ? 1 ARG A HH11 1 +ATOM 24 H HH12 . ARG A 1 1 ? -7.315 -0.110 6.527 1.00 0.00 ? ? ? ? ? ? 1 ARG A HH12 1 +ATOM 25 H HH21 . ARG A 1 1 ? -10.471 1.315 6.713 1.00 0.00 ? ? ? ? ? ? 1 ARG A HH21 1 +ATOM 26 H HH22 . ARG A 1 1 ? -9.574 -0.162 6.596 1.00 0.00 ? ? ? ? ? ? 1 ARG A HH22 1 +ATOM 27 N N . CYS A 1 2 ? -2.738 5.620 4.973 1.00 0.00 ? ? ? ? ? ? 2 CYS A N 1 +ATOM 28 C CA . CYS A 1 2 ? -1.621 4.985 4.218 1.00 0.00 ? ? ? ? ? ? 2 CYS A CA 1 +ATOM 29 C C . CYS A 1 2 ? -1.266 3.639 4.843 1.00 0.00 ? ? ? ? ? ? 2 CYS A C 1 +ATOM 30 O O . CYS A 1 2 ? -1.366 3.452 6.039 1.00 0.00 ? ? ? ? ? ? 2 CYS A O 1 +ATOM 31 C CB . CYS A 1 2 ? -0.458 5.965 4.336 1.00 0.00 ? ? ? ? ? ? 2 CYS A CB 1 +ATOM 32 S SG . CYS A 1 2 ? 0.048 6.117 6.067 1.00 0.00 ? ? ? ? ? ? 2 CYS A SG 1 +ATOM 33 H H . CYS A 1 2 ? -2.709 6.578 5.179 1.00 0.00 ? ? ? ? ? ? 2 CYS A H 1 +ATOM 34 H HA . CYS A 1 2 ? -1.879 4.853 3.180 1.00 0.00 ? ? ? ? ? ? 2 CYS A HA 1 +ATOM 35 H HB2 . CYS A 1 2 ? 0.365 5.601 3.749 1.00 0.00 ? ? ? ? ? ? 2 CYS A HB2 1 +ATOM 36 H HB3 . CYS A 1 2 ? -0.765 6.931 3.963 1.00 0.00 ? ? ? ? ? ? 2 CYS A HB3 1 +ATOM 37 N N . LEU A 1 3 ? -0.865 2.696 4.040 1.00 0.00 ? ? ? ? ? ? 3 LEU A N 1 +ATOM 38 C CA . LEU A 1 3 ? -0.518 1.355 4.587 1.00 0.00 ? ? ? ? ? ? 3 LEU A CA 1 +ATOM 39 C C . LEU A 1 3 ? 0.963 1.297 4.965 1.00 0.00 ? ? ? ? ? ? 3 LEU A C 1 +ATOM 40 O O . LEU A 1 3 ? 1.820 1.621 4.167 1.00 0.00 ? ? ? ? ? ? 3 LEU A O 1 +ATOM 41 C CB . LEU A 1 3 ? -0.816 0.372 3.451 1.00 0.00 ? ? ? ? ? ? 3 LEU A CB 1 +ATOM 42 C CG . LEU A 1 3 ? -2.326 0.292 3.223 1.00 0.00 ? ? ? ? ? ? 3 LEU A CG 1 +ATOM 43 C CD1 . LEU A 1 3 ? -2.609 -0.548 1.977 1.00 0.00 ? ? ? ? ? ? 3 LEU A CD1 1 +ATOM 44 C CD2 . LEU A 1 3 ? -2.994 -0.360 4.436 1.00 0.00 ? ? ? ? ? ? 3 LEU A CD2 1 +ATOM 45 H H . LEU A 1 3 ? -0.800 2.870 3.074 1.00 0.00 ? ? ? ? ? ? 3 LEU A H 1 +ATOM 46 H HA . LEU A 1 3 ? -1.136 1.127 5.440 1.00 0.00 ? ? ? ? ? ? 3 LEU A HA 1 +ATOM 47 H HB2 . LEU A 1 3 ? -0.334 0.712 2.547 1.00 0.00 ? ? ? ? ? ? 3 LEU A HB2 1 +ATOM 48 H HB3 . LEU A 1 3 ? -0.441 -0.606 3.715 1.00 0.00 ? ? ? ? ? ? 3 LEU A HB3 1 +ATOM 49 H HG . LEU A 1 3 ? -2.722 1.288 3.083 1.00 0.00 ? ? ? ? ? ? 3 LEU A HG 1 +ATOM 50 H HD11 . LEU A 1 3 ? -1.784 -0.458 1.288 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD11 1 +ATOM 51 H HD12 . LEU A 1 3 ? -3.514 -0.195 1.504 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD12 1 +ATOM 52 H HD13 . LEU A 1 3 ? -2.732 -1.583 2.261 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD13 1 +ATOM 53 H HD21 . LEU A 1 3 ? -2.624 -1.368 4.552 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD21 1 +ATOM 54 H HD22 . LEU A 1 3 ? -4.063 -0.382 4.290 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD22 1 +ATOM 55 H HD23 . LEU A 1 3 ? -2.764 0.211 5.324 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD23 1 +ATOM 56 N N . PRO A 1 4 ? 1.216 0.874 6.173 1.00 0.00 ? ? ? ? ? ? 4 PRO A N 1 +ATOM 57 C CA . PRO A 1 4 ? 2.610 0.756 6.655 1.00 0.00 ? ? ? ? ? ? 4 PRO A CA 1 +ATOM 58 C C . PRO A 1 4 ? 3.272 -0.462 6.010 1.00 0.00 ? ? ? ? ? ? 4 PRO A C 1 +ATOM 59 O O . PRO A 1 4 ? 2.648 -1.487 5.822 1.00 0.00 ? ? ? ? ? ? 4 PRO A O 1 +ATOM 60 C CB . PRO A 1 4 ? 2.457 0.563 8.160 1.00 0.00 ? ? ? ? ? ? 4 PRO A CB 1 +ATOM 61 C CG . PRO A 1 4 ? 1.090 -0.021 8.339 1.00 0.00 ? ? ? ? ? ? 4 PRO A CG 1 +ATOM 62 C CD . PRO A 1 4 ? 0.242 0.470 7.193 1.00 0.00 ? ? ? ? ? ? 4 PRO A CD 1 +ATOM 63 H HA . PRO A 1 4 ? 3.167 1.655 6.448 1.00 0.00 ? ? ? ? ? ? 4 PRO A HA 1 +ATOM 64 H HB2 . PRO A 1 4 ? 3.212 -0.118 8.529 1.00 0.00 ? ? ? ? ? ? 4 PRO A HB2 1 +ATOM 65 H HB3 . PRO A 1 4 ? 2.522 1.511 8.671 1.00 0.00 ? ? ? ? ? ? 4 PRO A HB3 1 +ATOM 66 H HG2 . PRO A 1 4 ? 1.149 -1.101 8.321 1.00 0.00 ? ? ? ? ? ? 4 PRO A HG2 1 +ATOM 67 H HG3 . PRO A 1 4 ? 0.666 0.311 9.274 1.00 0.00 ? ? ? ? ? ? 4 PRO A HG3 1 +ATOM 68 H HD2 . PRO A 1 4 ? -0.390 -0.326 6.824 1.00 0.00 ? ? ? ? ? ? 4 PRO A HD2 1 +ATOM 69 H HD3 . PRO A 1 4 ? -0.352 1.318 7.496 1.00 0.00 ? ? ? ? ? ? 4 PRO A HD3 1 +ATOM 70 N N . SER A 1 5 ? 4.522 -0.355 5.656 1.00 0.00 ? ? ? ? ? ? 5 SER A N 1 +ATOM 71 C CA . SER A 1 5 ? 5.216 -1.506 5.009 1.00 0.00 ? ? ? ? ? ? 5 SER A CA 1 +ATOM 72 C C . SER A 1 5 ? 4.811 -2.827 5.672 1.00 0.00 ? ? ? ? ? ? 5 SER A C 1 +ATOM 73 O O . SER A 1 5 ? 4.338 -2.853 6.791 1.00 0.00 ? ? ? ? ? ? 5 SER A O 1 +ATOM 74 C CB . SER A 1 5 ? 6.706 -1.236 5.215 1.00 0.00 ? ? ? ? ? ? 5 SER A CB 1 +ATOM 75 O OG . SER A 1 5 ? 7.008 -1.297 6.604 1.00 0.00 ? ? ? ? ? ? 5 SER A OG 1 +ATOM 76 H H . SER A 1 5 ? 5.004 0.485 5.805 1.00 0.00 ? ? ? ? ? ? 5 SER A H 1 +ATOM 77 H HA . SER A 1 5 ? 4.991 -1.530 3.957 1.00 0.00 ? ? ? ? ? ? 5 SER A HA 1 +ATOM 78 H HB2 . SER A 1 5 ? 7.285 -1.980 4.693 1.00 0.00 ? ? ? ? ? ? 5 SER A HB2 1 +ATOM 79 H HB3 . SER A 1 5 ? 6.951 -0.256 4.826 1.00 0.00 ? ? ? ? ? ? 5 SER A HB3 1 +ATOM 80 H HG . SER A 1 5 ? 7.110 -2.221 6.845 1.00 0.00 ? ? ? ? ? ? 5 SER A HG 1 +ATOM 81 N N . GLY A 1 6 ? 4.999 -3.923 4.988 1.00 0.00 ? ? ? ? ? ? 6 GLY A N 1 +ATOM 82 C CA . GLY A 1 6 ? 4.631 -5.244 5.574 1.00 0.00 ? ? ? ? ? ? 6 GLY A CA 1 +ATOM 83 C C . GLY A 1 6 ? 3.186 -5.599 5.215 1.00 0.00 ? ? ? ? ? ? 6 GLY A C 1 +ATOM 84 O O . GLY A 1 6 ? 2.593 -6.482 5.802 1.00 0.00 ? ? ? ? ? ? 6 GLY A O 1 +ATOM 85 H H . GLY A 1 6 ? 5.386 -3.878 4.088 1.00 0.00 ? ? ? ? ? ? 6 GLY A H 1 +ATOM 86 H HA2 . GLY A 1 6 ? 5.293 -6.004 5.181 1.00 0.00 ? ? ? ? ? ? 6 GLY A HA2 1 +ATOM 87 H HA3 . GLY A 1 6 ? 4.730 -5.201 6.646 1.00 0.00 ? ? ? ? ? ? 6 GLY A HA3 1 +ATOM 88 N N . LYS A 1 7 ? 2.615 -4.928 4.253 1.00 0.00 ? ? ? ? ? ? 7 LYS A N 1 +ATOM 89 C CA . LYS A 1 7 ? 1.211 -5.243 3.858 1.00 0.00 ? ? ? ? ? ? 7 LYS A CA 1 +ATOM 90 C C . LYS A 1 7 ? 1.150 -5.553 2.362 1.00 0.00 ? ? ? ? ? ? 7 LYS A C 1 +ATOM 91 O O . LYS A 1 7 ? 2.057 -5.249 1.622 1.00 0.00 ? ? ? ? ? ? 7 LYS A O 1 +ATOM 92 C CB . LYS A 1 7 ? 0.409 -3.982 4.174 1.00 0.00 ? ? ? ? ? ? 7 LYS A CB 1 +ATOM 93 C CG . LYS A 1 7 ? -0.912 -4.366 4.842 1.00 0.00 ? ? ? ? ? ? 7 LYS A CG 1 +ATOM 94 C CD . LYS A 1 7 ? -1.089 -3.559 6.132 1.00 0.00 ? ? ? ? ? ? 7 LYS A CD 1 +ATOM 95 C CE . LYS A 1 7 ? -2.377 -3.996 6.835 1.00 0.00 ? ? ? ? ? ? 7 LYS A CE 1 +ATOM 96 N NZ . LYS A 1 7 ? -3.333 -2.874 6.618 1.00 0.00 ? ? ? ? ? ? 7 LYS A NZ 1 +ATOM 97 H H . LYS A 1 7 ? 3.110 -4.224 3.786 1.00 0.00 ? ? ? ? ? ? 7 LYS A H 1 +ATOM 98 H HA . LYS A 1 7 ? 0.834 -6.075 4.433 1.00 0.00 ? ? ? ? ? ? 7 LYS A HA 1 +ATOM 99 H HB2 . LYS A 1 7 ? 0.979 -3.351 4.838 1.00 0.00 ? ? ? ? ? ? 7 LYS A HB2 1 +ATOM 100 H HB3 . LYS A 1 7 ? 0.204 -3.449 3.257 1.00 0.00 ? ? ? ? ? ? 7 LYS A HB3 1 +ATOM 101 H HG2 . LYS A 1 7 ? -1.730 -4.152 4.168 1.00 0.00 ? ? ? ? ? ? 7 LYS A HG2 1 +ATOM 102 H HG3 . LYS A 1 7 ? -0.906 -5.419 5.077 1.00 0.00 ? ? ? ? ? ? 7 LYS A HG3 1 +ATOM 103 H HD2 . LYS A 1 7 ? -0.245 -3.733 6.783 1.00 0.00 ? ? ? ? ? ? 7 LYS A HD2 1 +ATOM 104 H HD3 . LYS A 1 7 ? -1.151 -2.508 5.893 1.00 0.00 ? ? ? ? ? ? 7 LYS A HD3 1 +ATOM 105 H HE2 . LYS A 1 7 ? -2.756 -4.907 6.392 1.00 0.00 ? ? ? ? ? ? 7 LYS A HE2 1 +ATOM 106 H HE3 . LYS A 1 7 ? -2.203 -4.133 7.890 1.00 0.00 ? ? ? ? ? ? 7 LYS A HE3 1 +ATOM 107 H HZ1 . LYS A 1 7 ? -4.134 -2.969 7.273 1.00 0.00 ? ? ? ? ? ? 7 LYS A HZ1 1 +ATOM 108 H HZ2 . LYS A 1 7 ? -3.679 -2.900 5.637 1.00 0.00 ? ? ? ? ? ? 7 LYS A HZ2 1 +ATOM 109 H HZ3 . LYS A 1 7 ? -2.851 -1.969 6.793 1.00 0.00 ? ? ? ? ? ? 7 LYS A HZ3 1 +ATOM 110 N N . ALA A 1 8 ? 0.092 -6.162 1.911 1.00 0.00 ? ? ? ? ? ? 8 ALA A N 1 +ATOM 111 C CA . ALA A 1 8 ? -0.019 -6.484 0.458 1.00 0.00 ? ? ? ? ? ? 8 ALA A CA 1 +ATOM 112 C C . ALA A 1 8 ? -0.755 -5.367 -0.287 1.00 0.00 ? ? ? ? ? ? 8 ALA A C 1 +ATOM 113 O O . ALA A 1 8 ? -1.964 -5.378 -0.397 1.00 0.00 ? ? ? ? ? ? 8 ALA A O 1 +ATOM 114 C CB . ALA A 1 8 ? -0.815 -7.788 0.396 1.00 0.00 ? ? ? ? ? ? 8 ALA A CB 1 +ATOM 115 H H . ALA A 1 8 ? -0.631 -6.401 2.526 1.00 0.00 ? ? ? ? ? ? 8 ALA A H 1 +ATOM 116 H HA . ALA A 1 8 ? 0.962 -6.631 0.030 1.00 0.00 ? ? ? ? ? ? 8 ALA A HA 1 +ATOM 117 H HB1 . ALA A 1 8 ? -0.135 -8.621 0.306 1.00 0.00 ? ? ? ? ? ? 8 ALA A HB1 1 +ATOM 118 H HB2 . ALA A 1 8 ? -1.474 -7.767 -0.460 1.00 0.00 ? ? ? ? ? ? 8 ALA A HB2 1 +ATOM 119 H HB3 . ALA A 1 8 ? -1.399 -7.896 1.298 1.00 0.00 ? ? ? ? ? ? 8 ALA A HB3 1 +ATOM 120 N N . CYS A 1 9 ? -0.041 -4.407 -0.808 1.00 0.00 ? ? ? ? ? ? 9 CYS A N 1 +ATOM 121 C CA . CYS A 1 9 ? -0.719 -3.307 -1.552 1.00 0.00 ? ? ? ? ? ? 9 CYS A CA 1 +ATOM 122 C C . CYS A 1 9 ? -1.028 -3.762 -2.981 1.00 0.00 ? ? ? ? ? ? 9 CYS A C 1 +ATOM 123 O O . CYS A 1 9 ? -0.227 -3.614 -3.882 1.00 0.00 ? ? ? ? ? ? 9 CYS A O 1 +ATOM 124 C CB . CYS A 1 9 ? 0.271 -2.141 -1.545 1.00 0.00 ? ? ? ? ? ? 9 CYS A CB 1 +ATOM 125 S SG . CYS A 1 9 ? 1.816 -2.640 -2.344 1.00 0.00 ? ? ? ? ? ? 9 CYS A SG 1 +ATOM 126 H H . CYS A 1 9 ? 0.935 -4.414 -0.719 1.00 0.00 ? ? ? ? ? ? 9 CYS A H 1 +ATOM 127 H HA . CYS A 1 9 ? -1.629 -3.021 -1.045 1.00 0.00 ? ? ? ? ? ? 9 CYS A HA 1 +ATOM 128 H HB2 . CYS A 1 9 ? -0.155 -1.306 -2.080 1.00 0.00 ? ? ? ? ? ? 9 CYS A HB2 1 +ATOM 129 H HB3 . CYS A 1 9 ? 0.473 -1.848 -0.525 1.00 0.00 ? ? ? ? ? ? 9 CYS A HB3 1 +ATOM 130 N N . ALA A 1 10 ? -2.189 -4.323 -3.192 1.00 0.00 ? ? ? ? ? ? 10 ALA A N 1 +ATOM 131 C CA . ALA A 1 10 ? -2.556 -4.798 -4.556 1.00 0.00 ? ? ? ? ? ? 10 ALA A CA 1 +ATOM 132 C C . ALA A 1 10 ? -3.860 -4.139 -5.006 1.00 0.00 ? ? ? ? ? ? 10 ALA A C 1 +ATOM 133 O O . ALA A 1 10 ? -4.895 -4.769 -5.084 1.00 0.00 ? ? ? ? ? ? 10 ALA A O 1 +ATOM 134 C CB . ALA A 1 10 ? -2.742 -6.309 -4.415 1.00 0.00 ? ? ? ? ? ? 10 ALA A CB 1 +ATOM 135 H H . ALA A 1 10 ? -2.819 -4.433 -2.450 1.00 0.00 ? ? ? ? ? ? 10 ALA A H 1 +ATOM 136 H HA . ALA A 1 10 ? -1.764 -4.586 -5.257 1.00 0.00 ? ? ? ? ? ? 10 ALA A HA 1 +ATOM 137 H HB1 . ALA A 1 10 ? -3.653 -6.509 -3.870 1.00 0.00 ? ? ? ? ? ? 10 ALA A HB1 1 +ATOM 138 H HB2 . ALA A 1 10 ? -1.903 -6.726 -3.878 1.00 0.00 ? ? ? ? ? ? 10 ALA A HB2 1 +ATOM 139 H HB3 . ALA A 1 10 ? -2.802 -6.757 -5.395 1.00 0.00 ? ? ? ? ? ? 10 ALA A HB3 1 +ATOM 388 N N . ARG A 1 1 ? -5.103 8.098 4.711 1.00 0.00 ? ? ? ? ? ? 1 ARG A N 2 +ATOM 389 C CA . ARG A 1 1 ? -4.242 7.178 5.509 1.00 0.00 ? ? ? ? ? ? 1 ARG A CA 2 +ATOM 390 C C . ARG A 1 1 ? -3.275 6.425 4.589 1.00 0.00 ? ? ? ? ? ? 1 ARG A C 2 +ATOM 391 O O . ARG A 1 1 ? -3.177 6.706 3.411 1.00 0.00 ? ? ? ? ? ? 1 ARG A O 2 +ATOM 392 C CB . ARG A 1 1 ? -5.217 6.207 6.176 1.00 0.00 ? ? ? ? ? ? 1 ARG A CB 2 +ATOM 393 C CG . ARG A 1 1 ? -5.894 6.895 7.363 1.00 0.00 ? ? ? ? ? ? 1 ARG A CG 2 +ATOM 394 C CD . ARG A 1 1 ? -6.272 5.851 8.415 1.00 0.00 ? ? ? ? ? ? 1 ARG A CD 2 +ATOM 395 N NE . ARG A 1 1 ? -7.581 5.303 7.962 1.00 0.00 ? ? ? ? ? ? 1 ARG A NE 2 +ATOM 396 C CZ . ARG A 1 1 ? -7.669 4.684 6.816 1.00 0.00 ? ? ? ? ? ? 1 ARG A CZ 2 +ATOM 397 N NH1 . ARG A 1 1 ? -7.150 3.495 6.675 1.00 0.00 ? ? ? ? ? ? 1 ARG A NH1 2 +ATOM 398 N NH2 . ARG A 1 1 ? -8.278 5.255 5.812 1.00 0.00 ? ? ? ? ? ? 1 ARG A NH2 2 +ATOM 399 H H1 . ARG A 1 1 ? -5.842 8.499 5.323 1.00 0.00 ? ? ? ? ? ? 1 ARG A H1 2 +ATOM 400 H H2 . ARG A 1 1 ? -5.545 7.570 3.931 1.00 0.00 ? ? ? ? ? ? 1 ARG A H2 2 +ATOM 401 H H3 . ARG A 1 1 ? -4.522 8.868 4.324 1.00 0.00 ? ? ? ? ? ? 1 ARG A H3 2 +ATOM 402 H HA . ARG A 1 1 ? -3.699 7.727 6.260 1.00 0.00 ? ? ? ? ? ? 1 ARG A HA 2 +ATOM 403 H HB2 . ARG A 1 1 ? -5.965 5.901 5.462 1.00 0.00 ? ? ? ? ? ? 1 ARG A HB2 2 +ATOM 404 H HB3 . ARG A 1 1 ? -4.678 5.339 6.527 1.00 0.00 ? ? ? ? ? ? 1 ARG A HB3 2 +ATOM 405 H HG2 . ARG A 1 1 ? -5.214 7.614 7.798 1.00 0.00 ? ? ? ? ? ? 1 ARG A HG2 2 +ATOM 406 H HG3 . ARG A 1 1 ? -6.786 7.403 7.026 1.00 0.00 ? ? ? ? ? ? 1 ARG A HG3 2 +ATOM 407 H HD2 . ARG A 1 1 ? -5.526 5.070 8.451 1.00 0.00 ? ? ? ? ? ? 1 ARG A HD2 2 +ATOM 408 H HD3 . ARG A 1 1 ? -6.381 6.315 9.383 1.00 0.00 ? ? ? ? ? ? 1 ARG A HD3 2 +ATOM 409 H HE . ARG A 1 1 ? -8.377 5.406 8.525 1.00 0.00 ? ? ? ? ? ? 1 ARG A HE 2 +ATOM 410 H HH11 . ARG A 1 1 ? -6.685 3.058 7.444 1.00 0.00 ? ? ? ? ? ? 1 ARG A HH11 2 +ATOM 411 H HH12 . ARG A 1 1 ? -7.217 3.022 5.797 1.00 0.00 ? ? ? ? ? ? 1 ARG A HH12 2 +ATOM 412 H HH21 . ARG A 1 1 ? -8.676 6.166 5.920 1.00 0.00 ? ? ? ? ? ? 1 ARG A HH21 2 +ATOM 413 H HH22 . ARG A 1 1 ? -8.345 4.782 4.933 1.00 0.00 ? ? ? ? ? ? 1 ARG A HH22 2 +ATOM 414 N N . CYS A 1 2 ? -2.558 5.471 5.120 1.00 0.00 ? ? ? ? ? ? 2 CYS A N 2 +ATOM 415 C CA . CYS A 1 2 ? -1.595 4.698 4.281 1.00 0.00 ? ? ? ? ? ? 2 CYS A CA 2 +ATOM 416 C C . CYS A 1 2 ? -1.206 3.394 4.980 1.00 0.00 ? ? ? ? ? ? 2 CYS A C 2 +ATOM 417 O O . CYS A 1 2 ? -1.073 3.337 6.187 1.00 0.00 ? ? ? ? ? ? 2 CYS A O 2 +ATOM 418 C CB . CYS A 1 2 ? -0.389 5.613 4.112 1.00 0.00 ? ? ? ? ? ? 2 CYS A CB 2 +ATOM 419 S SG . CYS A 1 2 ? 0.208 6.171 5.727 1.00 0.00 ? ? ? ? ? ? 2 CYS A SG 2 +ATOM 420 H H . CYS A 1 2 ? -2.653 5.262 6.073 1.00 0.00 ? ? ? ? ? ? 2 CYS A H 2 +ATOM 421 H HA . CYS A 1 2 ? -2.015 4.482 3.314 1.00 0.00 ? ? ? ? ? ? 2 CYS A HA 2 +ATOM 422 H HB2 . CYS A 1 2 ? 0.389 5.072 3.611 1.00 0.00 ? ? ? ? ? ? 2 CYS A HB2 2 +ATOM 423 H HB3 . CYS A 1 2 ? -0.671 6.470 3.517 1.00 0.00 ? ? ? ? ? ? 2 CYS A HB3 2 +ATOM 424 N N . LEU A 1 3 ? -1.034 2.344 4.224 1.00 0.00 ? ? ? ? ? ? 3 LEU A N 2 +ATOM 425 C CA . LEU A 1 3 ? -0.667 1.033 4.832 1.00 0.00 ? ? ? ? ? ? 3 LEU A CA 2 +ATOM 426 C C . LEU A 1 3 ? 0.834 0.976 5.123 1.00 0.00 ? ? ? ? ? ? 3 LEU A C 2 +ATOM 427 O O . LEU A 1 3 ? 1.642 1.356 4.300 1.00 0.00 ? ? ? ? ? ? 3 LEU A O 2 +ATOM 428 C CB . LEU A 1 3 ? -1.046 -0.009 3.778 1.00 0.00 ? ? ? ? ? ? 3 LEU A CB 2 +ATOM 429 C CG . LEU A 1 3 ? -2.561 0.005 3.566 1.00 0.00 ? ? ? ? ? ? 3 LEU A CG 2 +ATOM 430 C CD1 . LEU A 1 3 ? -2.881 -0.437 2.137 1.00 0.00 ? ? ? ? ? ? 3 LEU A CD1 2 +ATOM 431 C CD2 . LEU A 1 3 ? -3.224 -0.953 4.557 1.00 0.00 ? ? ? ? ? ? 3 LEU A CD2 2 +ATOM 432 H H . LEU A 1 3 ? -1.155 2.417 3.255 1.00 0.00 ? ? ? ? ? ? 3 LEU A H 2 +ATOM 433 H HA . LEU A 1 3 ? -1.234 0.865 5.733 1.00 0.00 ? ? ? ? ? ? 3 LEU A HA 2 +ATOM 434 H HB2 . LEU A 1 3 ? -0.550 0.225 2.846 1.00 0.00 ? ? ? ? ? ? 3 LEU A HB2 2 +ATOM 435 H HB3 . LEU A 1 3 ? -0.741 -0.988 4.113 1.00 0.00 ? ? ? ? ? ? 3 LEU A HB3 2 +ATOM 436 H HG . LEU A 1 3 ? -2.935 1.006 3.723 1.00 0.00 ? ? ? ? ? ? 3 LEU A HG 2 +ATOM 437 H HD11 . LEU A 1 3 ? -3.941 -0.617 2.045 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD11 2 +ATOM 438 H HD12 . LEU A 1 3 ? -2.342 -1.346 1.912 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD12 2 +ATOM 439 H HD13 . LEU A 1 3 ? -2.586 0.337 1.445 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD13 2 +ATOM 440 H HD21 . LEU A 1 3 ? -2.616 -1.027 5.448 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD21 2 +ATOM 441 H HD22 . LEU A 1 3 ? -3.321 -1.929 4.106 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD22 2 +ATOM 442 H HD23 . LEU A 1 3 ? -4.203 -0.579 4.819 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD23 2 +ATOM 443 N N . PRO A 1 4 ? 1.155 0.493 6.293 1.00 0.00 ? ? ? ? ? ? 4 PRO A N 2 +ATOM 444 C CA . PRO A 1 4 ? 2.573 0.376 6.702 1.00 0.00 ? ? ? ? ? ? 4 PRO A CA 2 +ATOM 445 C C . PRO A 1 4 ? 3.226 -0.815 6.001 1.00 0.00 ? ? ? ? ? ? 4 PRO A C 2 +ATOM 446 O O . PRO A 1 4 ? 2.579 -1.796 5.693 1.00 0.00 ? ? ? ? ? ? 4 PRO A O 2 +ATOM 447 C CB . PRO A 1 4 ? 2.493 0.141 8.207 1.00 0.00 ? ? ? ? ? ? 4 PRO A CB 2 +ATOM 448 C CG . PRO A 1 4 ? 1.142 -0.459 8.440 1.00 0.00 ? ? ? ? ? ? 4 PRO A CG 2 +ATOM 449 C CD . PRO A 1 4 ? 0.236 0.018 7.332 1.00 0.00 ? ? ? ? ? ? 4 PRO A CD 2 +ATOM 450 H HA . PRO A 1 4 ? 3.110 1.287 6.495 1.00 0.00 ? ? ? ? ? ? 4 PRO A HA 2 +ATOM 451 H HB2 . PRO A 1 4 ? 3.271 -0.543 8.519 1.00 0.00 ? ? ? ? ? ? 4 PRO A HB2 2 +ATOM 452 H HB3 . PRO A 1 4 ? 2.579 1.077 8.739 1.00 0.00 ? ? ? ? ? ? 4 PRO A HB3 2 +ATOM 453 H HG2 . PRO A 1 4 ? 1.212 -1.538 8.422 1.00 0.00 ? ? ? ? ? ? 4 PRO A HG2 2 +ATOM 454 H HG3 . PRO A 1 4 ? 0.753 -0.131 9.392 1.00 0.00 ? ? ? ? ? ? 4 PRO A HG3 2 +ATOM 455 H HD2 . PRO A 1 4 ? -0.367 -0.800 6.962 1.00 0.00 ? ? ? ? ? ? 4 PRO A HD2 2 +ATOM 456 H HD3 . PRO A 1 4 ? -0.388 0.828 7.675 1.00 0.00 ? ? ? ? ? ? 4 PRO A HD3 2 +ATOM 457 N N . SER A 1 5 ? 4.501 -0.734 5.746 1.00 0.00 ? ? ? ? ? ? 5 SER A N 2 +ATOM 458 C CA . SER A 1 5 ? 5.201 -1.857 5.064 1.00 0.00 ? ? ? ? ? ? 5 SER A CA 2 +ATOM 459 C C . SER A 1 5 ? 4.711 -3.205 5.600 1.00 0.00 ? ? ? ? ? ? 5 SER A C 2 +ATOM 460 O O . SER A 1 5 ? 4.199 -3.299 6.698 1.00 0.00 ? ? ? ? ? ? 5 SER A O 2 +ATOM 461 C CB . SER A 1 5 ? 6.678 -1.658 5.395 1.00 0.00 ? ? ? ? ? ? 5 SER A CB 2 +ATOM 462 O OG . SER A 1 5 ? 6.904 -1.991 6.758 1.00 0.00 ? ? ? ? ? ? 5 SER A OG 2 +ATOM 463 H H . SER A 1 5 ? 5.000 0.069 5.998 1.00 0.00 ? ? ? ? ? ? 5 SER A H 2 +ATOM 464 H HA . SER A 1 5 ? 5.051 -1.798 4.001 1.00 0.00 ? ? ? ? ? ? 5 SER A HA 2 +ATOM 465 H HB2 . SER A 1 5 ? 7.279 -2.296 4.770 1.00 0.00 ? ? ? ? ? ? 5 SER A HB2 2 +ATOM 466 H HB3 . SER A 1 5 ? 6.948 -0.625 5.218 1.00 0.00 ? ? ? ? ? ? 5 SER A HB3 2 +ATOM 467 H HG . SER A 1 5 ? 7.755 -2.432 6.818 1.00 0.00 ? ? ? ? ? ? 5 SER A HG 2 +ATOM 468 N N . GLY A 1 6 ? 4.866 -4.249 4.833 1.00 0.00 ? ? ? ? ? ? 6 GLY A N 2 +ATOM 469 C CA . GLY A 1 6 ? 4.411 -5.590 5.297 1.00 0.00 ? ? ? ? ? ? 6 GLY A CA 2 +ATOM 470 C C . GLY A 1 6 ? 2.942 -5.787 4.924 1.00 0.00 ? ? ? ? ? ? 6 GLY A C 2 +ATOM 471 O O . GLY A 1 6 ? 2.253 -6.615 5.488 1.00 0.00 ? ? ? ? ? ? 6 GLY A O 2 +ATOM 472 H H . GLY A 1 6 ? 5.283 -4.152 3.951 1.00 0.00 ? ? ? ? ? ? 6 GLY A H 2 +ATOM 473 H HA2 . GLY A 1 6 ? 5.010 -6.355 4.825 1.00 0.00 ? ? ? ? ? ? 6 GLY A HA2 2 +ATOM 474 H HA3 . GLY A 1 6 ? 4.519 -5.656 6.368 1.00 0.00 ? ? ? ? ? ? 6 GLY A HA3 2 +ATOM 475 N N . LYS A 1 7 ? 2.458 -5.034 3.977 1.00 0.00 ? ? ? ? ? ? 7 LYS A N 2 +ATOM 476 C CA . LYS A 1 7 ? 1.032 -5.173 3.561 1.00 0.00 ? ? ? ? ? ? 7 LYS A CA 2 +ATOM 477 C C . LYS A 1 7 ? 0.919 -5.023 2.051 1.00 0.00 ? ? ? ? ? ? 7 LYS A C 2 +ATOM 478 O O . LYS A 1 7 ? 1.903 -4.957 1.350 1.00 0.00 ? ? ? ? ? ? 7 LYS A O 2 +ATOM 479 C CB . LYS A 1 7 ? 0.299 -4.030 4.264 1.00 0.00 ? ? ? ? ? ? 7 LYS A CB 2 +ATOM 480 C CG . LYS A 1 7 ? 0.138 -4.362 5.749 1.00 0.00 ? ? ? ? ? ? 7 LYS A CG 2 +ATOM 481 C CD . LYS A 1 7 ? -1.319 -4.734 6.033 1.00 0.00 ? ? ? ? ? ? 7 LYS A CD 2 +ATOM 482 C CE . LYS A 1 7 ? -2.209 -3.504 5.838 1.00 0.00 ? ? ? ? ? ? 7 LYS A CE 2 +ATOM 483 N NZ . LYS A 1 7 ? -3.573 -4.051 5.597 1.00 0.00 ? ? ? ? ? ? 7 LYS A NZ 2 +ATOM 484 H H . LYS A 1 7 ? 3.035 -4.372 3.535 1.00 0.00 ? ? ? ? ? ? 7 LYS A H 2 +ATOM 485 H HA . LYS A 1 7 ? 0.625 -6.119 3.873 1.00 0.00 ? ? ? ? ? ? 7 LYS A HA 2 +ATOM 486 H HB2 . LYS A 1 7 ? 0.869 -3.117 4.159 1.00 0.00 ? ? ? ? ? ? 7 LYS A HB2 2 +ATOM 487 H HB3 . LYS A 1 7 ? -0.675 -3.900 3.819 1.00 0.00 ? ? ? ? ? ? 7 LYS A HB3 2 +ATOM 488 H HG2 . LYS A 1 7 ? 0.780 -5.192 6.004 1.00 0.00 ? ? ? ? ? ? 7 LYS A HG2 2 +ATOM 489 H HG3 . LYS A 1 7 ? 0.410 -3.501 6.342 1.00 0.00 ? ? ? ? ? ? 7 LYS A HG3 2 +ATOM 490 H HD2 . LYS A 1 7 ? -1.629 -5.516 5.355 1.00 0.00 ? ? ? ? ? ? 7 LYS A HD2 2 +ATOM 491 H HD3 . LYS A 1 7 ? -1.409 -5.082 7.051 1.00 0.00 ? ? ? ? ? ? 7 LYS A HD3 2 +ATOM 492 H HE2 . LYS A 1 7 ? -2.199 -2.889 6.728 1.00 0.00 ? ? ? ? ? ? 7 LYS A HE2 2 +ATOM 493 H HE3 . LYS A 1 7 ? -1.883 -2.935 4.982 1.00 0.00 ? ? ? ? ? ? 7 LYS A HE3 2 +ATOM 494 H HZ1 . LYS A 1 7 ? -3.804 -4.746 6.334 1.00 0.00 ? ? ? ? ? ? 7 LYS A HZ1 2 +ATOM 495 H HZ2 . LYS A 1 7 ? -3.601 -4.512 4.663 1.00 0.00 ? ? ? ? ? ? 7 LYS A HZ2 2 +ATOM 496 H HZ3 . LYS A 1 7 ? -4.268 -3.279 5.625 1.00 0.00 ? ? ? ? ? ? 7 LYS A HZ3 2 +ATOM 497 N N . ALA A 1 8 ? -0.276 -4.963 1.549 1.00 0.00 ? ? ? ? ? ? 8 ALA A N 2 +ATOM 498 C CA . ALA A 1 8 ? -0.453 -4.800 0.079 1.00 0.00 ? ? ? ? ? ? 8 ALA A CA 2 +ATOM 499 C C . ALA A 1 8 ? -0.179 -3.342 -0.297 1.00 0.00 ? ? ? ? ? ? 8 ALA A C 2 +ATOM 500 O O . ALA A 1 8 ? -0.103 -2.481 0.556 1.00 0.00 ? ? ? ? ? ? 8 ALA A O 2 +ATOM 501 C CB . ALA A 1 8 ? -1.914 -5.166 -0.192 1.00 0.00 ? ? ? ? ? ? 8 ALA A CB 2 +ATOM 502 H H . ALA A 1 8 ? -1.054 -5.019 2.141 1.00 0.00 ? ? ? ? ? ? 8 ALA A H 2 +ATOM 503 H HA . ALA A 1 8 ? 0.207 -5.461 -0.461 1.00 0.00 ? ? ? ? ? ? 8 ALA A HA 2 +ATOM 504 H HB1 . ALA A 1 8 ? -2.083 -5.208 -1.258 1.00 0.00 ? ? ? ? ? ? 8 ALA A HB1 2 +ATOM 505 H HB2 . ALA A 1 8 ? -2.559 -4.420 0.246 1.00 0.00 ? ? ? ? ? ? 8 ALA A HB2 2 +ATOM 506 H HB3 . ALA A 1 8 ? -2.130 -6.130 0.246 1.00 0.00 ? ? ? ? ? ? 8 ALA A HB3 2 +ATOM 507 N N . CYS A 1 9 ? -0.018 -3.049 -1.557 1.00 0.00 ? ? ? ? ? ? 9 CYS A N 2 +ATOM 508 C CA . CYS A 1 9 ? 0.262 -1.637 -1.946 1.00 0.00 ? ? ? ? ? ? 9 CYS A CA 2 +ATOM 509 C C . CYS A 1 9 ? -0.347 -1.311 -3.313 1.00 0.00 ? ? ? ? ? ? 9 CYS A C 2 +ATOM 510 O O . CYS A 1 9 ? 0.288 -0.701 -4.150 1.00 0.00 ? ? ? ? ? ? 9 CYS A O 2 +ATOM 511 C CB . CYS A 1 9 ? 1.785 -1.549 -2.006 1.00 0.00 ? ? ? ? ? ? 9 CYS A CB 2 +ATOM 512 S SG . CYS A 1 9 ? 2.422 -2.901 -3.026 1.00 0.00 ? ? ? ? ? ? 9 CYS A SG 2 +ATOM 513 H H . CYS A 1 9 ? -0.072 -3.751 -2.239 1.00 0.00 ? ? ? ? ? ? 9 CYS A H 2 +ATOM 514 H HA . CYS A 1 9 ? -0.114 -0.960 -1.196 1.00 0.00 ? ? ? ? ? ? 9 CYS A HA 2 +ATOM 515 H HB2 . CYS A 1 9 ? 2.074 -0.602 -2.439 1.00 0.00 ? ? ? ? ? ? 9 CYS A HB2 2 +ATOM 516 H HB3 . CYS A 1 9 ? 2.189 -1.629 -1.009 1.00 0.00 ? ? ? ? ? ? 9 CYS A HB3 2 +ATOM 517 N N . ALA A 1 10 ? -1.571 -1.697 -3.544 1.00 0.00 ? ? ? ? ? ? 10 ALA A N 2 +ATOM 518 C CA . ALA A 1 10 ? -2.207 -1.388 -4.857 1.00 0.00 ? ? ? ? ? ? 10 ALA A CA 2 +ATOM 519 C C . ALA A 1 10 ? -3.193 -0.233 -4.696 1.00 0.00 ? ? ? ? ? ? 10 ALA A C 2 +ATOM 520 O O . ALA A 1 10 ? -4.377 -0.376 -4.921 1.00 0.00 ? ? ? ? ? ? 10 ALA A O 2 +ATOM 521 C CB . ALA A 1 10 ? -2.932 -2.669 -5.269 1.00 0.00 ? ? ? ? ? ? 10 ALA A CB 2 +ATOM 522 H H . ALA A 1 10 ? -2.073 -2.180 -2.856 1.00 0.00 ? ? ? ? ? ? 10 ALA A H 2 +ATOM 523 H HA . ALA A 1 10 ? -1.454 -1.134 -5.586 1.00 0.00 ? ? ? ? ? ? 10 ALA A HA 2 +ATOM 524 H HB1 . ALA A 1 10 ? -3.980 -2.458 -5.416 1.00 0.00 ? ? ? ? ? ? 10 ALA A HB1 2 +ATOM 525 H HB2 . ALA A 1 10 ? -2.821 -3.411 -4.492 1.00 0.00 ? ? ? ? ? ? 10 ALA A HB2 2 +ATOM 526 H HB3 . ALA A 1 10 ? -2.507 -3.045 -6.188 1.00 0.00 ? ? ? ? ? ? 10 ALA A HB3 2 +ATOM 527 N N . GLY A 1 11 ? -2.704 0.909 -4.303 1.00 0.00 ? ? ? ? ? ? 11 GLY A N 2 +ATOM 528 C CA . GLY A 1 11 ? -3.595 2.089 -4.112 1.00 0.00 ? ? ? ? ? ? 11 GLY A CA 2 +ATOM 529 C C . GLY A 1 11 ? -4.386 2.362 -5.392 1.00 0.00 ? ? ? ? ? ? 11 GLY A C 2 +ATOM 530 O O . GLY A 1 11 ? -5.392 3.044 -5.374 1.00 0.00 ? ? ? ? ? ? 11 GLY A O 2 +ATOM 531 H H . GLY A 1 11 ? -1.744 0.987 -4.131 1.00 0.00 ? ? ? ? ? ? 11 GLY A H 2 +ATOM 532 H HA2 . GLY A 1 11 ? -4.281 1.891 -3.301 1.00 0.00 ? ? ? ? ? ? 11 GLY A HA2 2 +ATOM 533 H HA3 . GLY A 1 11 ? -2.997 2.955 -3.871 1.00 0.00 ? ? ? ? ? ? 11 GLY A HA3 2 +ATOM 534 N N . VAL A 1 12 ? -3.947 1.836 -6.502 1.00 0.00 ? ? ? ? ? ? 12 VAL A N 2 +ATOM 535 C CA . VAL A 1 12 ? -4.687 2.068 -7.775 1.00 0.00 ? ? ? ? ? ? 12 VAL A CA 2 +ATOM 536 C C . VAL A 1 12 ? -6.147 1.666 -7.595 1.00 0.00 ? ? ? ? ? ? 12 VAL A C 2 +ATOM 537 O O . VAL A 1 12 ? -7.056 2.330 -8.055 1.00 0.00 ? ? ? ? ? ? 12 VAL A O 2 +ATOM 538 C CB . VAL A 1 12 ? -4.003 1.165 -8.800 1.00 0.00 ? ? ? ? ? ? 12 VAL A CB 2 +ATOM 539 C CG1 . VAL A 1 12 ? -2.558 1.627 -9.001 1.00 0.00 ? ? ? ? ? ? 12 VAL A CG1 2 +ATOM 540 C CG2 . VAL A 1 12 ? -4.013 -0.280 -8.293 1.00 0.00 ? ? ? ? ? ? 12 VAL A CG2 2 +ATOM 541 H H . VAL A 1 12 ? -3.138 1.285 -6.498 1.00 0.00 ? ? ? ? ? ? 12 VAL A H 2 +ATOM 542 H HA . VAL A 1 12 ? -4.610 3.100 -8.077 1.00 0.00 ? ? ? ? ? ? 12 VAL A HA 2 +ATOM 543 H HB . VAL A 1 12 ? -4.534 1.223 -9.738 1.00 0.00 ? ? ? ? ? ? 12 VAL A HB 2 +ATOM 544 H HG11 . VAL A 1 12 ? -2.511 2.304 -9.841 1.00 0.00 ? ? ? ? ? ? 12 VAL A HG11 2 +ATOM 545 H HG12 . VAL A 1 12 ? -1.930 0.770 -9.192 1.00 0.00 ? ? ? ? ? ? 12 VAL A HG12 2 +ATOM 546 H HG13 . VAL A 1 12 ? -2.217 2.134 -8.111 1.00 0.00 ? ? ? ? ? ? 12 VAL A HG13 2 +ATOM 547 H HG21 . VAL A 1 12 ? -3.399 -0.891 -8.938 1.00 0.00 ? ? ? ? ? ? 12 VAL A HG21 2 +ATOM 548 H HG22 . VAL A 1 12 ? -5.024 -0.657 -8.298 1.00 0.00 ? ? ? ? ? ? 12 VAL A HG22 2 +ATOM 549 H HG23 . VAL A 1 12 ? -3.621 -0.313 -7.288 1.00 0.00 ? ? ? ? ? ? 12 VAL A HG23 2 +ATOM 550 N N . THR A 1 13 ? -6.369 0.582 -6.917 1.00 0.00 ? ? ? ? ? ? 13 THR A N 2 +ATOM 551 C CA . THR A 1 13 ? -7.761 0.109 -6.677 1.00 0.00 ? ? ? ? ? ? 13 THR A CA 2 +ATOM 552 C C . THR A 1 13 ? -8.041 0.068 -5.171 1.00 0.00 ? ? ? ? ? ? 13 THR A C 2 +ATOM 553 O O . THR A 1 13 ? -9.050 -0.445 -4.729 1.00 0.00 ? ? ? ? ? ? 13 THR A O 2 +ATOM 554 C CB . THR A 1 13 ? -7.808 -1.297 -7.275 1.00 0.00 ? ? ? ? ? ? 13 THR A CB 2 +ATOM 555 O OG1 . THR A 1 13 ? -9.122 -1.819 -7.145 1.00 0.00 ? ? ? ? ? ? 13 THR A OG1 2 +ATOM 556 C CG2 . THR A 1 13 ? -6.818 -2.203 -6.538 1.00 0.00 ? ? ? ? ? ? 13 THR A CG2 2 +ATOM 557 H H . THR A 1 13 ? -5.614 0.077 -6.557 1.00 0.00 ? ? ? ? ? ? 13 THR A H 2 +ATOM 558 H HA . THR A 1 13 ? -8.469 0.750 -7.178 1.00 0.00 ? ? ? ? ? ? 13 THR A HA 2 +ATOM 559 H HB . THR A 1 13 ? -7.539 -1.253 -8.319 1.00 0.00 ? ? ? ? ? ? 13 THR A HB 2 +ATOM 560 H HG1 . THR A 1 13 ? -9.064 -2.777 -7.163 1.00 0.00 ? ? ? ? ? ? 13 THR A HG1 2 +ATOM 561 H HG21 . THR A 1 13 ? -6.764 -3.158 -7.039 1.00 0.00 ? ? ? ? ? ? 13 THR A HG21 2 +ATOM 562 H HG22 . THR A 1 13 ? -7.152 -2.349 -5.521 1.00 0.00 ? ? ? ? ? ? 13 THR A HG22 2 +ATOM 563 H HG23 . THR A 1 13 ? -5.842 -1.744 -6.533 1.00 0.00 ? ? ? ? ? ? 13 THR A HG23 2 +ATOM 564 N N . GLN A 1 14 ? -7.150 0.605 -4.382 1.00 0.00 ? ? ? ? ? ? 14 GLN A N 2 +ATOM 565 C CA . GLN A 1 14 ? -7.351 0.602 -2.904 1.00 0.00 ? ? ? ? ? ? 14 GLN A CA 2 +ATOM 566 C C . GLN A 1 14 ? -7.760 1.997 -2.424 1.00 0.00 ? ? ? ? ? ? 14 GLN A C 2 +ATOM 567 O O . GLN A 1 14 ? -7.561 2.982 -3.107 1.00 0.00 ? ? ? ? ? ? 14 GLN A O 2 +ATOM 568 C CB . GLN A 1 14 ? -5.987 0.234 -2.321 1.00 0.00 ? ? ? ? ? ? 14 GLN A CB 2 +ATOM 569 C CG . GLN A 1 14 ? -6.099 -1.045 -1.492 1.00 0.00 ? ? ? ? ? ? 14 GLN A CG 2 +ATOM 570 C CD . GLN A 1 14 ? -4.841 -1.203 -0.633 1.00 0.00 ? ? ? ? ? ? 14 GLN A CD 2 +ATOM 571 O OE1 . GLN A 1 14 ? -4.866 -1.870 0.382 1.00 0.00 ? ? ? ? ? ? 14 GLN A OE1 2 +ATOM 572 N NE2 . GLN A 1 14 ? -3.734 -0.610 -0.999 1.00 0.00 ? ? ? ? ? ? 14 GLN A NE2 2 +ATOM 573 H H . GLN A 1 14 ? -6.343 1.013 -4.763 1.00 0.00 ? ? ? ? ? ? 14 GLN A H 2 +ATOM 574 H HA . GLN A 1 14 ? -8.088 -0.132 -2.619 1.00 0.00 ? ? ? ? ? ? 14 GLN A HA 2 +ATOM 575 H HB2 . GLN A 1 14 ? -5.284 0.079 -3.124 1.00 0.00 ? ? ? ? ? ? 14 GLN A HB2 2 +ATOM 576 H HB3 . GLN A 1 14 ? -5.637 1.038 -1.690 1.00 0.00 ? ? ? ? ? ? 14 GLN A HB3 2 +ATOM 577 H HG2 . GLN A 1 14 ? -6.969 -0.985 -0.853 1.00 0.00 ? ? ? ? ? ? 14 GLN A HG2 2 +ATOM 578 H HG3 . GLN A 1 14 ? -6.192 -1.895 -2.151 1.00 0.00 ? ? ? ? ? ? 14 GLN A HG3 2 +ATOM 579 H HE21 . GLN A 1 14 ? -3.713 -0.071 -1.817 1.00 0.00 ? ? ? ? ? ? 14 GLN A HE21 2 +ATOM 580 H HE22 . GLN A 1 14 ? -2.923 -0.705 -0.454 1.00 0.00 ? ? ? ? ? ? 14 GLN A HE22 2 +ATOM 581 N N . LYS A 1 15 ? -8.313 2.090 -1.247 1.00 0.00 ? ? ? ? ? ? 15 LYS A N 2 +ATOM 582 C CA . LYS A 1 15 ? -8.714 3.423 -0.719 1.00 0.00 ? ? ? ? ? ? 15 LYS A CA 2 +ATOM 583 C C . LYS A 1 15 ? -7.515 4.073 -0.022 1.00 0.00 ? ? ? ? ? ? 15 LYS A C 2 +ATOM 584 O O . LYS A 1 15 ? -7.497 5.261 0.230 1.00 0.00 ? ? ? ? ? ? 15 LYS A O 2 +ATOM 585 C CB . LYS A 1 15 ? -9.832 3.138 0.284 1.00 0.00 ? ? ? ? ? ? 15 LYS A CB 2 +ATOM 586 C CG . LYS A 1 15 ? -9.266 2.351 1.467 1.00 0.00 ? ? ? ? ? ? 15 LYS A CG 2 +ATOM 587 C CD . LYS A 1 15 ? -9.979 1.002 1.571 1.00 0.00 ? ? ? ? ? ? 15 LYS A CD 2 +ATOM 588 C CE . LYS A 1 15 ? -10.971 1.039 2.734 1.00 0.00 ? ? ? ? ? ? 15 LYS A CE 2 +ATOM 589 N NZ . LYS A 1 15 ? -12.311 1.133 2.092 1.00 0.00 ? ? ? ? ? ? 15 LYS A NZ 2 +ATOM 590 H H . LYS A 1 15 ? -8.454 1.285 -0.706 1.00 0.00 ? ? ? ? ? ? 15 LYS A H 2 +ATOM 591 H HA . LYS A 1 15 ? -9.079 4.053 -1.514 1.00 0.00 ? ? ? ? ? ? 15 LYS A HA 2 +ATOM 592 H HB2 . LYS A 1 15 ? -10.247 4.071 0.636 1.00 0.00 ? ? ? ? ? ? 15 LYS A HB2 2 +ATOM 593 H HB3 . LYS A 1 15 ? -10.605 2.557 -0.195 1.00 0.00 ? ? ? ? ? ? 15 LYS A HB3 2 +ATOM 594 H HG2 . LYS A 1 15 ? -8.208 2.189 1.320 1.00 0.00 ? ? ? ? ? ? 15 LYS A HG2 2 +ATOM 595 H HG3 . LYS A 1 15 ? -9.422 2.908 2.378 1.00 0.00 ? ? ? ? ? ? 15 LYS A HG3 2 +ATOM 596 H HD2 . LYS A 1 15 ? -10.508 0.803 0.651 1.00 0.00 ? ? ? ? ? ? 15 LYS A HD2 2 +ATOM 597 H HD3 . LYS A 1 15 ? -9.252 0.223 1.745 1.00 0.00 ? ? ? ? ? ? 15 LYS A HD3 2 +ATOM 598 H HE2 . LYS A 1 15 ? -10.895 0.134 3.322 1.00 0.00 ? ? ? ? ? ? 15 LYS A HE2 2 +ATOM 599 H HE3 . LYS A 1 15 ? -10.795 1.907 3.351 1.00 0.00 ? ? ? ? ? ? 15 LYS A HE3 2 +ATOM 600 H HZ1 . LYS A 1 15 ? -12.546 2.133 1.927 1.00 0.00 ? ? ? ? ? ? 15 LYS A HZ1 2 +ATOM 601 H HZ2 . LYS A 1 15 ? -13.025 0.707 2.717 1.00 0.00 ? ? ? ? ? ? 15 LYS A HZ2 2 +ATOM 602 H HZ3 . LYS A 1 15 ? -12.297 0.628 1.185 1.00 0.00 ? ? ? ? ? ? 15 LYS A HZ3 2 +ATOM 603 N N . ILE A 1 16 ? -6.511 3.295 0.283 1.00 0.00 ? ? ? ? ? ? 16 ILE A N 2 +ATOM 604 C CA . ILE A 1 16 ? -5.304 3.852 0.959 1.00 0.00 ? ? ? ? ? ? 16 ILE A CA 2 +ATOM 605 C C . ILE A 1 16 ? -4.040 3.211 0.373 1.00 0.00 ? ? ? ? ? ? 16 ILE A C 2 +ATOM 606 O O . ILE A 1 16 ? -3.855 2.013 0.460 1.00 0.00 ? ? ? ? ? ? 16 ILE A O 2 +ATOM 607 C CB . ILE A 1 16 ? -5.472 3.480 2.431 1.00 0.00 ? ? ? ? ? ? 16 ILE A CB 2 +ATOM 608 C CG1 . ILE A 1 16 ? -6.768 4.094 2.963 1.00 0.00 ? ? ? ? ? ? 16 ILE A CG1 2 +ATOM 609 C CG2 . ILE A 1 16 ? -4.289 4.021 3.234 1.00 0.00 ? ? ? ? ? ? 16 ILE A CG2 2 +ATOM 610 C CD1 . ILE A 1 16 ? -6.704 5.616 2.828 1.00 0.00 ? ? ? ? ? ? 16 ILE A CD1 2 +ATOM 611 H H . ILE A 1 16 ? -6.551 2.341 0.065 1.00 0.00 ? ? ? ? ? ? 16 ILE A H 2 +ATOM 612 H HA . ILE A 1 16 ? -5.274 4.924 0.849 1.00 0.00 ? ? ? ? ? ? 16 ILE A HA 2 +ATOM 613 H HB . ILE A 1 16 ? -5.512 2.405 2.530 1.00 0.00 ? ? ? ? ? ? 16 ILE A HB 2 +ATOM 614 H HG12 . ILE A 1 16 ? -7.605 3.715 2.394 1.00 0.00 ? ? ? ? ? ? 16 ILE A HG12 2 +ATOM 615 H HG13 . ILE A 1 16 ? -6.892 3.831 4.003 1.00 0.00 ? ? ? ? ? ? 16 ILE A HG13 2 +ATOM 616 H HG21 . ILE A 1 16 ? -3.628 3.208 3.496 1.00 0.00 ? ? ? ? ? ? 16 ILE A HG21 2 +ATOM 617 H HG22 . ILE A 1 16 ? -4.651 4.495 4.135 1.00 0.00 ? ? ? ? ? ? 16 ILE A HG22 2 +ATOM 618 H HG23 . ILE A 1 16 ? -3.751 4.745 2.639 1.00 0.00 ? ? ? ? ? ? 16 ILE A HG23 2 +ATOM 619 H HD11 . ILE A 1 16 ? -5.769 5.896 2.367 1.00 0.00 ? ? ? ? ? ? 16 ILE A HD11 2 +ATOM 620 H HD12 . ILE A 1 16 ? -6.774 6.069 3.805 1.00 0.00 ? ? ? ? ? ? 16 ILE A HD12 2 +ATOM 621 H HD13 . ILE A 1 16 ? -7.524 5.958 2.214 1.00 0.00 ? ? ? ? ? ? 16 ILE A HD13 2 +ATOM 622 N N . PRO A 1 17 ? -3.216 4.034 -0.220 1.00 0.00 ? ? ? ? ? ? 17 PRO A N 2 +ATOM 623 C CA . PRO A 1 17 ? -1.963 3.546 -0.848 1.00 0.00 ? ? ? ? ? ? 17 PRO A CA 2 +ATOM 624 C C . PRO A 1 17 ? -0.891 3.255 0.207 1.00 0.00 ? ? ? ? ? ? 17 PRO A C 2 +ATOM 625 O O . PRO A 1 17 ? -1.036 3.586 1.368 1.00 0.00 ? ? ? ? ? ? 17 PRO A O 2 +ATOM 626 C CB . PRO A 1 17 ? -1.536 4.709 -1.738 1.00 0.00 ? ? ? ? ? ? 17 PRO A CB 2 +ATOM 627 C CG . PRO A 1 17 ? -2.150 5.927 -1.119 1.00 0.00 ? ? ? ? ? ? 17 PRO A CG 2 +ATOM 628 C CD . PRO A 1 17 ? -3.375 5.485 -0.359 1.00 0.00 ? ? ? ? ? ? 17 PRO A CD 2 +ATOM 629 H HA . PRO A 1 17 ? -2.153 2.673 -1.451 1.00 0.00 ? ? ? ? ? ? 17 PRO A HA 2 +ATOM 630 H HB2 . PRO A 1 17 ? -0.459 4.793 -1.751 1.00 0.00 ? ? ? ? ? ? 17 PRO A HB2 2 +ATOM 631 H HB3 . PRO A 1 17 ? -1.916 4.575 -2.739 1.00 0.00 ? ? ? ? ? ? 17 PRO A HB3 2 +ATOM 632 H HG2 . PRO A 1 17 ? -1.444 6.389 -0.444 1.00 0.00 ? ? ? ? ? ? 17 PRO A HG2 2 +ATOM 633 H HG3 . PRO A 1 17 ? -2.436 6.627 -1.889 1.00 0.00 ? ? ? ? ? ? 17 PRO A HG3 2 +ATOM 634 H HD2 . PRO A 1 17 ? -3.406 5.959 0.613 1.00 0.00 ? ? ? ? ? ? 17 PRO A HD2 2 +ATOM 635 H HD3 . PRO A 1 17 ? -4.270 5.709 -0.918 1.00 0.00 ? ? ? ? ? ? 17 PRO A HD3 2 +ATOM 636 N N . CYS A 1 18 ? 0.189 2.638 -0.196 1.00 0.00 ? ? ? ? ? ? 18 CYS A N 2 +ATOM 637 C CA . CYS A 1 18 ? 1.284 2.324 0.771 1.00 0.00 ? ? ? ? ? ? 18 CYS A CA 2 +ATOM 638 C C . CYS A 1 18 ? 1.975 3.616 1.223 1.00 0.00 ? ? ? ? ? ? 18 CYS A C 2 +ATOM 639 O O . CYS A 1 18 ? 2.549 4.345 0.436 1.00 0.00 ? ? ? ? ? ? 18 CYS A O 2 +ATOM 640 C CB . CYS A 1 18 ? 2.239 1.411 -0.009 1.00 0.00 ? ? ? ? ? ? 18 CYS A CB 2 +ATOM 641 S SG . CYS A 1 18 ? 3.874 1.390 0.772 1.00 0.00 ? ? ? ? ? ? 18 CYS A SG 2 +ATOM 642 H H . CYS A 1 18 ? 0.282 2.384 -1.137 1.00 0.00 ? ? ? ? ? ? 18 CYS A H 2 +ATOM 643 H HA . CYS A 1 18 ? 0.893 1.797 1.625 1.00 0.00 ? ? ? ? ? ? 18 CYS A HA 2 +ATOM 644 H HB2 . CYS A 1 18 ? 1.840 0.407 -0.025 1.00 0.00 ? ? ? ? ? ? 18 CYS A HB2 2 +ATOM 645 H HB3 . CYS A 1 18 ? 2.331 1.773 -1.023 1.00 0.00 ? ? ? ? ? ? 18 CYS A HB3 2 +ATOM 646 N N . CYS A 1 19 ? 1.920 3.889 2.496 1.00 0.00 ? ? ? ? ? ? 19 CYS A N 2 +ATOM 647 C CA . CYS A 1 19 ? 2.563 5.117 3.048 1.00 0.00 ? ? ? ? ? ? 19 CYS A CA 2 +ATOM 648 C C . CYS A 1 19 ? 3.939 5.230 2.436 1.00 0.00 ? ? ? ? ? ? 19 CYS A C 2 +ATOM 649 O O . CYS A 1 19 ? 4.435 6.301 2.146 1.00 0.00 ? ? ? ? ? ? 19 CYS A O 2 +ATOM 650 C CB . CYS A 1 19 ? 2.654 4.867 4.555 1.00 0.00 ? ? ? ? ? ? 19 CYS A CB 2 +ATOM 651 S SG . CYS A 1 19 ? 2.199 6.370 5.453 1.00 0.00 ? ? ? ? ? ? 19 CYS A SG 2 +ATOM 652 H H . CYS A 1 19 ? 1.463 3.278 3.086 1.00 0.00 ? ? ? ? ? ? 19 CYS A H 2 +ATOM 653 H HA . CYS A 1 19 ? 1.969 5.993 2.842 1.00 0.00 ? ? ? ? ? ? 19 CYS A HA 2 +ATOM 654 H HB2 . CYS A 1 19 ? 1.979 4.068 4.828 1.00 0.00 ? ? ? ? ? ? 19 CYS A HB2 2 +ATOM 655 H HB3 . CYS A 1 19 ? 3.664 4.586 4.812 1.00 0.00 ? ? ? ? ? ? 19 CYS A HB3 2 +ATOM 656 N N . GLY A 1 20 ? 4.530 4.106 2.198 1.00 0.00 ? ? ? ? ? ? 20 GLY A N 2 +ATOM 657 C CA . GLY A 1 20 ? 5.861 4.087 1.549 1.00 0.00 ? ? ? ? ? ? 20 GLY A CA 2 +ATOM 658 C C . GLY A 1 20 ? 5.608 3.914 0.061 1.00 0.00 ? ? ? ? ? ? 20 GLY A C 2 +ATOM 659 O O . GLY A 1 20 ? 5.045 4.776 -0.583 1.00 0.00 ? ? ? ? ? ? 20 GLY A O 2 +ATOM 660 H H . GLY A 1 20 ? 4.068 3.261 2.415 1.00 0.00 ? ? ? ? ? ? 20 GLY A H 2 +ATOM 661 H HA2 . GLY A 1 20 ? 6.376 5.021 1.734 1.00 0.00 ? ? ? ? ? ? 20 GLY A HA2 2 +ATOM 662 H HA3 . GLY A 1 20 ? 6.444 3.259 1.917 1.00 0.00 ? ? ? ? ? ? 20 GLY A HA3 2 +ATOM 663 N N . SER A 1 21 ? 5.965 2.796 -0.490 1.00 0.00 ? ? ? ? ? ? 21 SER A N 2 +ATOM 664 C CA . SER A 1 21 ? 5.675 2.583 -1.928 1.00 0.00 ? ? ? ? ? ? 21 SER A CA 2 +ATOM 665 C C . SER A 1 21 ? 5.266 1.131 -2.166 1.00 0.00 ? ? ? ? ? ? 21 SER A C 2 +ATOM 666 O O . SER A 1 21 ? 5.321 0.310 -1.276 1.00 0.00 ? ? ? ? ? ? 21 SER A O 2 +ATOM 667 C CB . SER A 1 21 ? 6.967 2.923 -2.671 1.00 0.00 ? ? ? ? ? ? 21 SER A CB 2 +ATOM 668 O OG . SER A 1 21 ? 7.151 4.331 -2.674 1.00 0.00 ? ? ? ? ? ? 21 SER A OG 2 +ATOM 669 H H . SER A 1 21 ? 6.385 2.091 0.044 1.00 0.00 ? ? ? ? ? ? 21 SER A H 2 +ATOM 670 H HA . SER A 1 21 ? 4.877 3.245 -2.230 1.00 0.00 ? ? ? ? ? ? 21 SER A HA 2 +ATOM 671 H HB2 . SER A 1 21 ? 7.802 2.456 -2.177 1.00 0.00 ? ? ? ? ? ? 21 SER A HB2 2 +ATOM 672 H HB3 . SER A 1 21 ? 6.902 2.556 -3.687 1.00 0.00 ? ? ? ? ? ? 21 SER A HB3 2 +ATOM 673 H HG . SER A 1 21 ? 8.079 4.508 -2.506 1.00 0.00 ? ? ? ? ? ? 21 SER A HG 2 +ATOM 674 N N . CYS A 1 22 ? 4.848 0.808 -3.353 1.00 0.00 ? ? ? ? ? ? 22 CYS A N 2 +ATOM 675 C CA . CYS A 1 22 ? 4.430 -0.594 -3.627 1.00 0.00 ? ? ? ? ? ? 22 CYS A CA 2 +ATOM 676 C C . CYS A 1 22 ? 5.580 -1.390 -4.245 1.00 0.00 ? ? ? ? ? ? 22 CYS A C 2 +ATOM 677 O O . CYS A 1 22 ? 5.925 -1.211 -5.397 1.00 0.00 ? ? ? ? ? ? 22 CYS A O 2 +ATOM 678 C CB . CYS A 1 22 ? 3.266 -0.476 -4.613 1.00 0.00 ? ? ? ? ? ? 22 CYS A CB 2 +ATOM 679 S SG . CYS A 1 22 ? 2.535 -2.109 -4.879 1.00 0.00 ? ? ? ? ? ? 22 CYS A SG 2 +ATOM 680 H H . CYS A 1 22 ? 4.803 1.485 -4.060 1.00 0.00 ? ? ? ? ? ? 22 CYS A H 2 +ATOM 681 H HA . CYS A 1 22 ? 4.095 -1.066 -2.716 1.00 0.00 ? ? ? ? ? ? 22 CYS A HA 2 +ATOM 682 H HB2 . CYS A 1 22 ? 2.519 0.192 -4.211 1.00 0.00 ? ? ? ? ? ? 22 CYS A HB2 2 +ATOM 683 H HB3 . CYS A 1 22 ? 3.629 -0.086 -5.553 1.00 0.00 ? ? ? ? ? ? 22 CYS A HB3 2 +ATOM 684 N N . VAL A 1 23 ? 6.171 -2.275 -3.489 1.00 0.00 ? ? ? ? ? ? 23 VAL A N 2 +ATOM 685 C CA . VAL A 1 23 ? 7.292 -3.094 -4.036 1.00 0.00 ? ? ? ? ? ? 23 VAL A CA 2 +ATOM 686 C C . VAL A 1 23 ? 6.973 -4.580 -3.882 1.00 0.00 ? ? ? ? ? ? 23 VAL A C 2 +ATOM 687 O O . VAL A 1 23 ? 6.702 -5.063 -2.802 1.00 0.00 ? ? ? ? ? ? 23 VAL A O 2 +ATOM 688 C CB . VAL A 1 23 ? 8.526 -2.718 -3.213 1.00 0.00 ? ? ? ? ? ? 23 VAL A CB 2 +ATOM 689 C CG1 . VAL A 1 23 ? 9.124 -1.417 -3.751 1.00 0.00 ? ? ? ? ? ? 23 VAL A CG1 2 +ATOM 690 C CG2 . VAL A 1 23 ? 8.133 -2.529 -1.746 1.00 0.00 ? ? ? ? ? ? 23 VAL A CG2 2 +ATOM 691 H H . VAL A 1 23 ? 5.872 -2.409 -2.565 1.00 0.00 ? ? ? ? ? ? 23 VAL A H 2 +ATOM 692 H HA . VAL A 1 23 ? 7.453 -2.857 -5.074 1.00 0.00 ? ? ? ? ? ? 23 VAL A HA 2 +ATOM 693 H HB . VAL A 1 23 ? 9.259 -3.508 -3.292 1.00 0.00 ? ? ? ? ? ? 23 VAL A HB 2 +ATOM 694 H HG11 . VAL A 1 23 ? 8.327 -0.740 -4.024 1.00 0.00 ? ? ? ? ? ? 23 VAL A HG11 2 +ATOM 695 H HG12 . VAL A 1 23 ? 9.727 -1.631 -4.621 1.00 0.00 ? ? ? ? ? ? 23 VAL A HG12 2 +ATOM 696 H HG13 . VAL A 1 23 ? 9.739 -0.961 -2.990 1.00 0.00 ? ? ? ? ? ? 23 VAL A HG13 2 +ATOM 697 H HG21 . VAL A 1 23 ? 9.022 -2.513 -1.133 1.00 0.00 ? ? ? ? ? ? 23 VAL A HG21 2 +ATOM 698 H HG22 . VAL A 1 23 ? 7.495 -3.342 -1.436 1.00 0.00 ? ? ? ? ? ? 23 VAL A HG22 2 +ATOM 699 H HG23 . VAL A 1 23 ? 7.604 -1.593 -1.634 1.00 0.00 ? ? ? ? ? ? 23 VAL A HG23 2 +ATOM 700 N N . ARG A 1 24 ? 6.989 -5.297 -4.966 1.00 0.00 ? ? ? ? ? ? 24 ARG A N 2 +ATOM 701 C CA . ARG A 1 24 ? 6.667 -6.750 -4.913 1.00 0.00 ? ? ? ? ? ? 24 ARG A CA 2 +ATOM 702 C C . ARG A 1 24 ? 5.221 -6.928 -4.483 1.00 0.00 ? ? ? ? ? ? 24 ARG A C 2 +ATOM 703 O O . ARG A 1 24 ? 4.844 -7.897 -3.854 1.00 0.00 ? ? ? ? ? ? 24 ARG A O 2 +ATOM 704 C CB . ARG A 1 24 ? 7.634 -7.362 -3.897 1.00 0.00 ? ? ? ? ? ? 24 ARG A CB 2 +ATOM 705 C CG . ARG A 1 24 ? 8.448 -8.472 -4.564 1.00 0.00 ? ? ? ? ? ? 24 ARG A CG 2 +ATOM 706 C CD . ARG A 1 24 ? 7.657 -9.782 -4.525 1.00 0.00 ? ? ? ? ? ? 24 ARG A CD 2 +ATOM 707 N NE . ARG A 1 24 ? 8.478 -10.703 -3.688 1.00 0.00 ? ? ? ? ? ? 24 ARG A NE 2 +ATOM 708 C CZ . ARG A 1 24 ? 7.913 -11.706 -3.073 1.00 0.00 ? ? ? ? ? ? 24 ARG A CZ 2 +ATOM 709 N NH1 . ARG A 1 24 ? 6.862 -12.281 -3.591 1.00 0.00 ? ? ? ? ? ? 24 ARG A NH1 2 +ATOM 710 N NH2 . ARG A 1 24 ? 8.400 -12.135 -1.940 1.00 0.00 ? ? ? ? ? ? 24 ARG A NH2 2 +ATOM 711 H H . ARG A 1 24 ? 7.202 -4.877 -5.824 1.00 0.00 ? ? ? ? ? ? 24 ARG A H 2 +ATOM 712 H HA . ARG A 1 24 ? 6.807 -7.183 -5.880 1.00 0.00 ? ? ? ? ? ? 24 ARG A HA 2 +ATOM 713 H HB2 . ARG A 1 24 ? 8.301 -6.594 -3.531 1.00 0.00 ? ? ? ? ? ? 24 ARG A HB2 2 +ATOM 714 H HB3 . ARG A 1 24 ? 7.074 -7.775 -3.072 1.00 0.00 ? ? ? ? ? ? 24 ARG A HB3 2 +ATOM 715 H HG2 . ARG A 1 24 ? 8.651 -8.203 -5.591 1.00 0.00 ? ? ? ? ? ? 24 ARG A HG2 2 +ATOM 716 H HG3 . ARG A 1 24 ? 9.381 -8.602 -4.036 1.00 0.00 ? ? ? ? ? ? 24 ARG A HG3 2 +ATOM 717 H HD2 . ARG A 1 24 ? 6.688 -9.621 -4.072 1.00 0.00 ? ? ? ? ? ? 24 ARG A HD2 2 +ATOM 718 H HD3 . ARG A 1 24 ? 7.548 -10.186 -5.519 1.00 0.00 ? ? ? ? ? ? 24 ARG A HD3 2 +ATOM 719 H HE . ARG A 1 24 ? 9.443 -10.555 -3.600 1.00 0.00 ? ? ? ? ? ? 24 ARG A HE 2 +ATOM 720 H HH11 . ARG A 1 24 ? 6.489 -11.952 -4.459 1.00 0.00 ? ? ? ? ? ? 24 ARG A HH11 2 +ATOM 721 H HH12 . ARG A 1 24 ? 6.429 -13.048 -3.120 1.00 0.00 ? ? ? ? ? ? 24 ARG A HH12 2 +ATOM 722 H HH21 . ARG A 1 24 ? 9.205 -11.696 -1.544 1.00 0.00 ? ? ? ? ? ? 24 ARG A HH21 2 +ATOM 723 H HH22 . ARG A 1 24 ? 7.966 -12.904 -1.471 1.00 0.00 ? ? ? ? ? ? 24 ARG A HH22 2 +ATOM 724 N N . GLY A 1 25 ? 4.418 -5.981 -4.838 1.00 0.00 ? ? ? ? ? ? 25 GLY A N 2 +ATOM 725 C CA . GLY A 1 25 ? 2.973 -6.032 -4.487 1.00 0.00 ? ? ? ? ? ? 25 GLY A CA 2 +ATOM 726 C C . GLY A 1 25 ? 2.818 -5.848 -2.984 1.00 0.00 ? ? ? ? ? ? 25 GLY A C 2 +ATOM 727 O O . GLY A 1 25 ? 1.802 -6.183 -2.409 1.00 0.00 ? ? ? ? ? ? 25 GLY A O 2 +ATOM 728 H H . GLY A 1 25 ? 4.776 -5.228 -5.341 1.00 0.00 ? ? ? ? ? ? 25 GLY A H 2 +ATOM 729 H HA2 . GLY A 1 25 ? 2.447 -5.244 -5.006 1.00 0.00 ? ? ? ? ? ? 25 GLY A HA2 2 +ATOM 730 H HA3 . GLY A 1 25 ? 2.565 -6.990 -4.773 1.00 0.00 ? ? ? ? ? ? 25 GLY A HA3 2 +ATOM 731 N N . LYS A 1 26 ? 3.821 -5.327 -2.339 1.00 0.00 ? ? ? ? ? ? 26 LYS A N 2 +ATOM 732 C CA . LYS A 1 26 ? 3.721 -5.136 -0.873 1.00 0.00 ? ? ? ? ? ? 26 LYS A CA 2 +ATOM 733 C C . LYS A 1 26 ? 4.372 -3.820 -0.423 1.00 0.00 ? ? ? ? ? ? 26 LYS A C 2 +ATOM 734 O O . LYS A 1 26 ? 5.509 -3.536 -0.743 1.00 0.00 ? ? ? ? ? ? 26 LYS A O 2 +ATOM 735 C CB . LYS A 1 26 ? 4.466 -6.328 -0.275 1.00 0.00 ? ? ? ? ? ? 26 LYS A CB 2 +ATOM 736 C CG . LYS A 1 26 ? 3.825 -6.722 1.056 1.00 0.00 ? ? ? ? ? ? 26 LYS A CG 2 +ATOM 737 C CD . LYS A 1 26 ? 4.468 -8.014 1.563 1.00 0.00 ? ? ? ? ? ? 26 LYS A CD 2 +ATOM 738 C CE . LYS A 1 26 ? 3.617 -9.209 1.130 1.00 0.00 ? ? ? ? ? ? 26 LYS A CE 2 +ATOM 739 N NZ . LYS A 1 26 ? 3.570 -10.097 2.325 1.00 0.00 ? ? ? ? ? ? 26 LYS A NZ 2 +ATOM 740 H H . LYS A 1 26 ? 4.633 -5.067 -2.817 1.00 0.00 ? ? ? ? ? ? 26 LYS A H 2 +ATOM 741 H HA . LYS A 1 26 ? 2.691 -5.165 -0.578 1.00 0.00 ? ? ? ? ? ? 26 LYS A HA 2 +ATOM 742 H HB2 . LYS A 1 26 ? 4.418 -7.162 -0.960 1.00 0.00 ? ? ? ? ? ? 26 LYS A HB2 2 +ATOM 743 H HB3 . LYS A 1 26 ? 5.498 -6.059 -0.108 1.00 0.00 ? ? ? ? ? ? 26 LYS A HB3 2 +ATOM 744 H HG2 . LYS A 1 26 ? 3.979 -5.934 1.779 1.00 0.00 ? ? ? ? ? ? 26 LYS A HG2 2 +ATOM 745 H HG3 . LYS A 1 26 ? 2.767 -6.881 0.915 1.00 0.00 ? ? ? ? ? ? 26 LYS A HG3 2 +ATOM 746 H HD2 . LYS A 1 26 ? 5.461 -8.108 1.148 1.00 0.00 ? ? ? ? ? ? 26 LYS A HD2 2 +ATOM 747 H HD3 . LYS A 1 26 ? 4.527 -7.988 2.640 1.00 0.00 ? ? ? ? ? ? 26 LYS A HD3 2 +ATOM 748 H HE2 . LYS A 1 26 ? 2.622 -8.884 0.860 1.00 0.00 ? ? ? ? ? ? 26 LYS A HE2 2 +ATOM 749 H HE3 . LYS A 1 26 ? 4.084 -9.724 0.305 1.00 0.00 ? ? ? ? ? ? 26 LYS A HE3 2 +ATOM 750 H HZ1 . LYS A 1 26 ? 3.393 -11.075 2.023 1.00 0.00 ? ? ? ? ? ? 26 LYS A HZ1 2 +ATOM 751 H HZ2 . LYS A 1 26 ? 2.806 -9.784 2.957 1.00 0.00 ? ? ? ? ? ? 26 LYS A HZ2 2 +ATOM 752 H HZ3 . LYS A 1 26 ? 4.478 -10.051 2.827 1.00 0.00 ? ? ? ? ? ? 26 LYS A HZ3 2 +ATOM 753 N N . CYS A 1 27 ? 3.665 -3.032 0.342 1.00 0.00 ? ? ? ? ? ? 27 CYS A N 2 +ATOM 754 C CA . CYS A 1 27 ? 4.239 -1.752 0.846 1.00 0.00 ? ? ? ? ? ? 27 CYS A CA 2 +ATOM 755 C C . CYS A 1 27 ? 5.658 -2.002 1.374 1.00 0.00 ? ? ? ? ? ? 27 CYS A C 2 +ATOM 756 O O . CYS A 1 27 ? 5.854 -2.693 2.352 1.00 0.00 ? ? ? ? ? ? 27 CYS A O 2 +ATOM 757 C CB . CYS A 1 27 ? 3.291 -1.340 1.978 1.00 0.00 ? ? ? ? ? ? 27 CYS A CB 2 +ATOM 758 S SG . CYS A 1 27 ? 3.627 0.363 2.495 1.00 0.00 ? ? ? ? ? ? 27 CYS A SG 2 +ATOM 759 H H . CYS A 1 27 ? 2.760 -3.290 0.603 1.00 0.00 ? ? ? ? ? ? 27 CYS A H 2 +ATOM 760 H HA . CYS A 1 27 ? 4.245 -1.002 0.075 1.00 0.00 ? ? ? ? ? ? 27 CYS A HA 2 +ATOM 761 H HB2 . CYS A 1 27 ? 2.271 -1.410 1.631 1.00 0.00 ? ? ? ? ? ? 27 CYS A HB2 2 +ATOM 762 H HB3 . CYS A 1 27 ? 3.427 -2.004 2.819 1.00 0.00 ? ? ? ? ? ? 27 CYS A HB3 2 +ATOM 763 N N . SER A 1 28 ? 6.649 -1.460 0.722 1.00 0.00 ? ? ? ? ? ? 28 SER A N 2 +ATOM 764 C CA . SER A 1 28 ? 8.055 -1.676 1.176 1.00 0.00 ? ? ? ? ? ? 28 SER A CA 2 +ATOM 765 C C . SER A 1 28 ? 8.152 -1.551 2.698 1.00 0.00 ? ? ? ? ? ? 28 SER A C 2 +ATOM 766 O O . SER A 1 28 ? 8.770 -2.409 3.305 1.00 0.00 ? ? ? ? ? ? 28 SER A O 2 +ATOM 767 C CB . SER A 1 28 ? 8.871 -0.576 0.499 1.00 0.00 ? ? ? ? ? ? 28 SER A CB 2 +ATOM 768 O OG . SER A 1 28 ? 10.164 -1.075 0.183 1.00 0.00 ? ? ? ? ? ? 28 SER A OG 2 +ATOM 769 O OXT . SER A 1 28 ? 7.607 -0.598 3.229 1.00 0.00 ? ? ? ? ? ? 28 SER A OXT 2 +ATOM 770 H H . SER A 1 28 ? 6.468 -0.921 -0.074 1.00 0.00 ? ? ? ? ? ? 28 SER A H 2 +ATOM 771 H HA . SER A 1 28 ? 8.409 -2.644 0.856 1.00 0.00 ? ? ? ? ? ? 28 SER A HA 2 +ATOM 772 H HB2 . SER A 1 28 ? 8.379 -0.266 -0.407 1.00 0.00 ? ? ? ? ? ? 28 SER A HB2 2 +ATOM 773 H HB3 . SER A 1 28 ? 8.955 0.272 1.168 1.00 0.00 ? ? ? ? ? ? 28 SER A HB3 2 +ATOM 774 H HG . SER A 1 28 ? 10.774 -0.770 0.857 1.00 0.00 ? ? ? ? ? ? 28 SER A HG 2 +# +loop_ +_pdbx_poly_seq_scheme.asym_id +_pdbx_poly_seq_scheme.entity_id +_pdbx_poly_seq_scheme.seq_id +_pdbx_poly_seq_scheme.mon_id +_pdbx_poly_seq_scheme.ndb_seq_num +_pdbx_poly_seq_scheme.pdb_seq_num +_pdbx_poly_seq_scheme.auth_seq_num +_pdbx_poly_seq_scheme.pdb_mon_id +_pdbx_poly_seq_scheme.auth_mon_id +_pdbx_poly_seq_scheme.pdb_strand_id +_pdbx_poly_seq_scheme.pdb_ins_code +_pdbx_poly_seq_scheme.hetero +A 1 1 ARG 1 1 1 ARG ARG A . n +A 1 2 CYS 2 2 2 CYS CYS A . n +A 1 3 LEU 3 3 3 LEU LEU A . n +A 1 4 PRO 4 4 4 PRO PRO A . n +A 1 5 SER 5 5 5 SER SER A . n +A 1 6 GLY 6 6 6 GLY GLY A . n +A 1 7 LYS 7 7 7 LYS LYS A . n +A 1 8 ALA 8 8 8 ALA ALA A . n +A 1 9 CYS 9 9 9 CYS CYS A . n +A 1 10 ALA 10 10 10 ALA ALA A . n +A 1 11 GLY 11 11 11 GLY GLY A . n +A 1 12 VAL 12 12 12 VAL VAL A . n +A 1 13 THR 13 13 13 THR THR A . n +A 1 14 GLN 14 14 14 GLN GLN A . n +A 1 15 LYS 15 15 15 LYS LYS A . n +A 1 16 ILE 16 16 16 ILE ILE A . n +A 1 17 PRO 17 17 17 PRO PRO A . n +A 1 18 CYS 18 18 18 CYS CYS A . n +A 1 19 CYS 19 19 19 CYS CYS A . n +A 1 20 GLY 20 20 20 GLY GLY A . n +A 1 21 SER 21 21 21 SER SER A . n +A 1 22 CYS 22 22 22 CYS CYS A . n +A 1 23 VAL 23 23 23 VAL VAL A . n +A 1 24 ARG 24 24 24 ARG ARG A . n +A 1 25 GLY 25 25 25 GLY GLY A . n +A 1 26 LYS 26 26 26 LYS LYS A . n +A 1 27 CYS 27 27 27 CYS CYS A . n +A 1 28 SER 28 28 28 SER SER A . n +# +loop_ +_pdbx_version.entry_id +_pdbx_version.revision_date +_pdbx_version.major_version +_pdbx_version.minor_version +_pdbx_version.revision_type +_pdbx_version.details +1V5A 2008-04-27 3 2 'Version format compliance' 'compliance with PDB format V.3.15' +1V5A 2011-07-13 4 0000 'Version format compliance' 'compliance with PDB Exchange Dictionary V4' +# +loop_ +_pdbx_validate_torsion.id +_pdbx_validate_torsion.PDB_model_num +_pdbx_validate_torsion.auth_comp_id +_pdbx_validate_torsion.auth_asym_id +_pdbx_validate_torsion.auth_seq_id +_pdbx_validate_torsion.PDB_ins_code +_pdbx_validate_torsion.phi +_pdbx_validate_torsion.psi +1 1 SER A 5 ? -40.11 159.73 +2 1 VAL A 12 ? -39.28 -28.86 +3 1 THR A 13 ? -89.78 38.64 +4 2 SER A 5 ? -40.58 157.30 +5 2 CYS A 9 ? -147.37 45.41 +6 2 ALA A 10 ? -103.84 61.72 +7 3 CYS A 2 ? -176.96 145.67 +8 3 SER A 5 ? -39.32 161.66 +9 3 ALA A 8 ? -43.20 165.64 +10 3 CYS A 27 ? -67.92 94.45 +11 4 SER A 5 ? -39.68 162.23 +12 4 ALA A 8 ? -40.52 160.72 +13 5 SER A 5 ? -39.62 161.05 +14 5 ALA A 10 ? -107.22 68.16 +15 5 VAL A 12 ? -36.60 -33.41 +16 5 THR A 13 ? -88.46 42.73 +17 6 SER A 5 ? -38.70 156.82 +18 6 ALA A 10 ? -110.27 63.14 +19 6 GLN A 14 ? -37.15 158.10 +20 6 CYS A 27 ? -69.92 81.04 +21 7 CYS A 2 ? 175.39 145.43 +22 7 SER A 5 ? -39.28 153.48 +23 7 THR A 13 ? -137.16 -30.19 +24 8 SER A 5 ? -38.73 151.01 +25 8 CYS A 9 ? -160.72 73.02 +26 8 ALA A 10 ? -119.28 72.17 +27 8 VAL A 12 ? 81.49 -30.88 +28 8 GLN A 14 ? -41.34 160.36 +29 9 ALA A 8 ? -59.70 103.23 +30 9 ALA A 10 ? -118.66 64.00 +31 9 THR A 13 ? -88.29 38.01 +32 10 CYS A 2 ? 46.14 140.70 +33 10 SER A 5 ? -43.65 151.24 +34 10 PRO A 17 ? -78.28 -165.78 +35 10 CYS A 27 ? -52.90 107.17 +36 11 SER A 5 ? -39.46 158.35 +37 11 CYS A 9 ? -123.59 -91.06 +38 11 ALA A 10 ? -162.27 -135.42 +39 11 VAL A 12 ? -149.98 -39.16 +40 12 CYS A 2 ? 174.32 138.90 +41 12 SER A 5 ? -38.49 152.93 +42 12 ALA A 8 ? -42.03 160.10 +43 12 ARG A 24 ? 36.93 30.43 +44 13 CYS A 2 ? -35.45 147.78 +45 13 SER A 5 ? -39.71 164.42 +46 13 ALA A 8 ? -47.57 169.09 +47 13 VAL A 12 ? 174.12 -33.89 +48 13 GLN A 14 ? -56.89 173.87 +49 14 CYS A 2 ? -174.34 146.97 +50 14 SER A 5 ? -40.88 168.52 +51 14 CYS A 9 ? -115.67 -85.98 +52 14 ALA A 10 ? -162.08 -137.69 +53 14 VAL A 12 ? -168.70 -33.11 +54 15 CYS A 2 ? -177.53 145.22 +55 15 SER A 5 ? -42.60 169.28 +56 15 ALA A 8 ? -39.19 145.05 +57 15 CYS A 9 ? -119.91 59.90 +58 15 ARG A 24 ? 10.28 44.58 +# +loop_ +_pdbx_validate_planes.id +_pdbx_validate_planes.PDB_model_num +_pdbx_validate_planes.auth_comp_id +_pdbx_validate_planes.auth_asym_id +_pdbx_validate_planes.auth_seq_id +_pdbx_validate_planes.PDB_ins_code +_pdbx_validate_planes.rmsd +_pdbx_validate_planes.type +1 1 ARG A 1 ? 0.271 'SIDE CHAIN' +2 1 ARG A 24 ? 0.304 'SIDE CHAIN' +3 2 ARG A 1 ? 0.301 'SIDE CHAIN' +4 2 ARG A 24 ? 0.157 'SIDE CHAIN' +5 3 ARG A 1 ? 0.290 'SIDE CHAIN' +6 3 ARG A 24 ? 0.289 'SIDE CHAIN' +7 4 ARG A 1 ? 0.253 'SIDE CHAIN' +8 4 ARG A 24 ? 0.315 'SIDE CHAIN' +9 5 ARG A 24 ? 0.295 'SIDE CHAIN' +10 6 ARG A 1 ? 0.170 'SIDE CHAIN' +11 6 ARG A 24 ? 0.134 'SIDE CHAIN' +12 7 ARG A 1 ? 0.281 'SIDE CHAIN' +13 7 ARG A 24 ? 0.221 'SIDE CHAIN' +14 8 ARG A 1 ? 0.315 'SIDE CHAIN' +15 8 ARG A 24 ? 0.157 'SIDE CHAIN' +16 9 ARG A 24 ? 0.255 'SIDE CHAIN' +17 10 ARG A 1 ? 0.317 'SIDE CHAIN' +18 10 ARG A 24 ? 0.317 'SIDE CHAIN' +19 11 ARG A 1 ? 0.239 'SIDE CHAIN' +20 11 ARG A 24 ? 0.316 'SIDE CHAIN' +21 12 ARG A 1 ? 0.311 'SIDE CHAIN' +22 12 ARG A 24 ? 0.245 'SIDE CHAIN' +23 13 ARG A 1 ? 0.109 'SIDE CHAIN' +24 13 ARG A 24 ? 0.297 'SIDE CHAIN' +25 14 ARG A 1 ? 0.314 'SIDE CHAIN' +26 14 ARG A 24 ? 0.145 'SIDE CHAIN' +27 15 ARG A 1 ? 0.311 'SIDE CHAIN' +28 15 ARG A 24 ? 0.160 'SIDE CHAIN' +# +_pdbx_struct_assembly.id 1 +_pdbx_struct_assembly.details author_defined_assembly +_pdbx_struct_assembly.method_details ? +_pdbx_struct_assembly.oligomeric_details monomeric +_pdbx_struct_assembly.oligomeric_count 1 +# +_pdbx_struct_assembly_gen.assembly_id 1 +_pdbx_struct_assembly_gen.oper_expression 1 +_pdbx_struct_assembly_gen.asym_id_list A +# +_pdbx_struct_oper_list.id 1 +_pdbx_struct_oper_list.type 'identity operation' +_pdbx_struct_oper_list.name 1_555 +_pdbx_struct_oper_list.symmetry_operation x,y,z +_pdbx_struct_oper_list.matrix[1][1] 1.0000000000 +_pdbx_struct_oper_list.matrix[1][2] 0.0000000000 +_pdbx_struct_oper_list.matrix[1][3] 0.0000000000 +_pdbx_struct_oper_list.vector[1] 0.0000000000 +_pdbx_struct_oper_list.matrix[2][1] 0.0000000000 +_pdbx_struct_oper_list.matrix[2][2] 1.0000000000 +_pdbx_struct_oper_list.matrix[2][3] 0.0000000000 +_pdbx_struct_oper_list.vector[2] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][1] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][2] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][3] 1.0000000000 +_pdbx_struct_oper_list.vector[3] 0.0000000000 +# diff --git a/testing/data/1v5a-3models.cif b/testing/data/1v5a-3models.cif new file mode 100644 index 000000000..eb69d0454 --- /dev/null +++ b/testing/data/1v5a-3models.cif @@ -0,0 +1,1780 @@ +data_1V5A +# +_entry.id 1V5A +# +_audit_conform.dict_name mmcif_pdbx.dic +_audit_conform.dict_version 4.007 +_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic +# +loop_ +_database_2.database_id +_database_2.database_code +PDB 1V5A +RCSB RCSB006223 +# +loop_ +_database_PDB_rev.num +_database_PDB_rev.date +_database_PDB_rev.date_original +_database_PDB_rev.status +_database_PDB_rev.replaces +_database_PDB_rev.mod_type +1 2005-03-01 2003-11-21 ? 1V5A 0 +2 2009-02-24 ? ? 1V5A 1 +# +_database_PDB_rev_record.rev_num 2 +_database_PDB_rev_record.type VERSN +_database_PDB_rev_record.details ? +# +_pdbx_database_status.status_code REL +_pdbx_database_status.entry_id 1V5A +_pdbx_database_status.deposit_site PDBJ +_pdbx_database_status.process_site PDBJ +_pdbx_database_status.status_code_sf ? +_pdbx_database_status.status_code_mr ? +_pdbx_database_status.SG_entry ? +# +loop_ +_audit_author.name +_audit_author.pdbx_ordinal +'Kohno, T.' 1 +'Sasaki, T.' 2 +'Sato, K.' 3 +# +_citation.id primary +_citation.title 'Solution Structure of Covalitoxin I' +_citation.journal_abbrev 'To be Published' +_citation.journal_volume ? +_citation.page_first ? +_citation.page_last ? +_citation.year ? +_citation.journal_id_ASTM ? +_citation.country ? +_citation.journal_id_ISSN ? +_citation.journal_id_CSD 0353 +_citation.book_publisher ? +_citation.pdbx_database_id_PubMed ? +_citation.pdbx_database_id_DOI ? +# +loop_ +_citation_author.citation_id +_citation_author.name +_citation_author.ordinal +primary 'Kohno, T.' 1 +primary 'Sasaki, T.' 2 +primary 'Sato, K.' 3 +# +_entity.id 1 +_entity.type polymer +_entity.src_method syn +_entity.pdbx_description Covalitoxin-I +_entity.formula_weight 2818.430 +_entity.pdbx_number_of_molecules 1 +_entity.details ? +# +_entity_poly.entity_id 1 +_entity_poly.type 'polypeptide(L)' +_entity_poly.nstd_linkage no +_entity_poly.nstd_monomer no +_entity_poly.pdbx_seq_one_letter_code RCLPSGKACAGVTQKIPCCGSCVRGKCS +_entity_poly.pdbx_seq_one_letter_code_can RCLPSGKACAGVTQKIPCCGSCVRGKCS +_entity_poly.pdbx_strand_id A +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.num +_entity_poly_seq.mon_id +_entity_poly_seq.hetero +1 1 ARG n +1 2 CYS n +1 3 LEU n +1 4 PRO n +1 5 SER n +1 6 GLY n +1 7 LYS n +1 8 ALA n +1 9 CYS n +1 10 ALA n +1 11 GLY n +1 12 VAL n +1 13 THR n +1 14 GLN n +1 15 LYS n +1 16 ILE n +1 17 PRO n +1 18 CYS n +1 19 CYS n +1 20 GLY n +1 21 SER n +1 22 CYS n +1 23 VAL n +1 24 ARG n +1 25 GLY n +1 26 LYS n +1 27 CYS n +1 28 SER n +# +_pdbx_entity_src_syn.entity_id 1 +_pdbx_entity_src_syn.organism_scientific ? +_pdbx_entity_src_syn.organism_common_name ? +_pdbx_entity_src_syn.ncbi_taxonomy_id ? +_pdbx_entity_src_syn.details +'This peptide was chemically synthesized. This sequence occurs naturally in Coremiocnemis validus.' +# +_struct_ref.id 1 +_struct_ref.entity_id 1 +_struct_ref.db_name PDB +_struct_ref.db_code 1V5A +_struct_ref.pdbx_db_accession 1V5A +_struct_ref.biol_id . +# +_struct_ref_seq.align_id 1 +_struct_ref_seq.ref_id 1 +_struct_ref_seq.pdbx_PDB_id_code 1V5A +_struct_ref_seq.pdbx_strand_id A +_struct_ref_seq.seq_align_beg 1 +_struct_ref_seq.pdbx_seq_align_beg_ins_code ? +_struct_ref_seq.seq_align_end 28 +_struct_ref_seq.pdbx_seq_align_end_ins_code ? +_struct_ref_seq.pdbx_db_accession 1V5A +_struct_ref_seq.db_align_beg 1 +_struct_ref_seq.db_align_end 28 +_struct_ref_seq.pdbx_auth_seq_align_beg 1 +_struct_ref_seq.pdbx_auth_seq_align_end 28 +# +loop_ +_chem_comp.id +_chem_comp.type +_chem_comp.mon_nstd_flag +_chem_comp.name +_chem_comp.pdbx_synonyms +_chem_comp.formula +_chem_comp.formula_weight +ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.210 +CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.154 +LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.174 +PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.132 +SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093 +GLY 'PEPTIDE LINKING' y GLYCINE ? 'C2 H5 N O2' 75.067 +LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.197 +ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.094 +VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.147 +THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.120 +GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.146 +ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.174 +# +loop_ +_pdbx_nmr_exptl.experiment_id +_pdbx_nmr_exptl.solution_id +_pdbx_nmr_exptl.conditions_id +_pdbx_nmr_exptl.type +1 1 1 '2D NOESY' +2 1 1 DQF-COSY +3 1 1 '2D TOCSY' +4 1 1 PE-COSY +# +_pdbx_nmr_exptl_sample_conditions.conditions_id 1 +_pdbx_nmr_exptl_sample_conditions.temperature 298 +_pdbx_nmr_exptl_sample_conditions.pressure ambient +_pdbx_nmr_exptl_sample_conditions.pH 5.0 +_pdbx_nmr_exptl_sample_conditions.ionic_strength 0 +_pdbx_nmr_exptl_sample_conditions.pressure_units ? +# +_pdbx_nmr_sample_details.solution_id 1 +_pdbx_nmr_sample_details.contents '5mM Covalitoxin-I; 90% H2O, 10% D2O' +_pdbx_nmr_sample_details.solvent_system '90% H2O, 10% D2O' +# +_pdbx_nmr_spectrometer.spectrometer_id 1 +_pdbx_nmr_spectrometer.type ? +_pdbx_nmr_spectrometer.manufacturer Bruker +_pdbx_nmr_spectrometer.model DRX +_pdbx_nmr_spectrometer.field_strength 500 +# +_pdbx_nmr_refine.entry_id 1V5A +_pdbx_nmr_refine.method 'distance geometry, simulated annealing' +_pdbx_nmr_refine.details ? +# +_pdbx_nmr_details.entry_id 1V5A +_pdbx_nmr_details.text 'This structure was determined using standard 2D homonuclear techniques.' +# +_pdbx_nmr_ensemble.entry_id 1V5A +_pdbx_nmr_ensemble.conformers_calculated_total_number 50 +_pdbx_nmr_ensemble.conformers_submitted_total_number 3 +_pdbx_nmr_ensemble.conformer_selection_criteria 'structures with the lowest energy' +_pdbx_nmr_ensemble.average_constraints_per_residue ? +_pdbx_nmr_ensemble.average_constraint_violations_per_residue ? +_pdbx_nmr_ensemble.maximum_distance_constraint_violation ? +_pdbx_nmr_ensemble.average_distance_constraint_violation ? +_pdbx_nmr_ensemble.maximum_upper_distance_constraint_violation ? +_pdbx_nmr_ensemble.maximum_lower_distance_constraint_violation ? +_pdbx_nmr_ensemble.distance_constraint_violation_method ? +_pdbx_nmr_ensemble.maximum_torsion_angle_constraint_violation ? +_pdbx_nmr_ensemble.average_torsion_angle_constraint_violation ? +_pdbx_nmr_ensemble.torsion_angle_constraint_violation_method ? +# +_pdbx_nmr_representative.entry_id 1V5A +_pdbx_nmr_representative.conformer_id 1 +_pdbx_nmr_representative.selection_criteria 'lowest energy' +# +loop_ +_pdbx_nmr_software.name +_pdbx_nmr_software.version +_pdbx_nmr_software.classification +_pdbx_nmr_software.authors +_pdbx_nmr_software.ordinal +XWINNMR 2.6 collection Bruker 1 +XWINNMR 2.6 'data analysis' Bruker 2 +X-PLOR 3.1 refinement ? 3 +# +_exptl.entry_id 1V5A +_exptl.method 'SOLUTION NMR' +_exptl.crystals_number ? +# +_exptl_crystal.id 1 +_exptl_crystal.density_meas ? +_exptl_crystal.density_Matthews ? +_exptl_crystal.density_percent_sol ? +_exptl_crystal.description ? +# +_diffrn.id 1 +_diffrn.ambient_temp ? +_diffrn.ambient_temp_details ? +_diffrn.crystal_id 1 +# +_diffrn_radiation.diffrn_id 1 +_diffrn_radiation.wavelength_id 1 +_diffrn_radiation.pdbx_monochromatic_or_laue_m_l M +_diffrn_radiation.monochromator ? +_diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' +_diffrn_radiation.pdbx_scattering_type x-ray +# +_diffrn_radiation_wavelength.id 1 +_diffrn_radiation_wavelength.wavelength . +_diffrn_radiation_wavelength.wt 1.0 +# +_struct.entry_id 1V5A +_struct.title 'Solution Structure of Covalitoxin I' +_struct.pdbx_descriptor 'Covalitoxin I' +_struct.pdbx_model_details ? +_struct.pdbx_CASP_flag ? +_struct.pdbx_model_type_details ? +# +_struct_keywords.entry_id 1V5A +_struct_keywords.pdbx_keywords TOXIN +_struct_keywords.text 'TOXIN, VENOM OF CORECNEMIUS VALIDUS, DISULFIDE BOND' +# +_struct_asym.id A +_struct_asym.pdbx_blank_PDB_chainid_flag N +_struct_asym.pdbx_modified N +_struct_asym.entity_id 1 +_struct_asym.details ? +# +_struct_biol.id 1 +# +loop_ +_struct_conn.id +_struct_conn.conn_type_id +_struct_conn.pdbx_PDB_id +_struct_conn.ptnr1_label_asym_id +_struct_conn.ptnr1_label_comp_id +_struct_conn.ptnr1_label_seq_id +_struct_conn.ptnr1_label_atom_id +_struct_conn.pdbx_ptnr1_label_alt_id +_struct_conn.pdbx_ptnr1_PDB_ins_code +_struct_conn.pdbx_ptnr1_standard_comp_id +_struct_conn.ptnr1_symmetry +_struct_conn.ptnr2_label_asym_id +_struct_conn.ptnr2_label_comp_id +_struct_conn.ptnr2_label_seq_id +_struct_conn.ptnr2_label_atom_id +_struct_conn.pdbx_ptnr2_label_alt_id +_struct_conn.pdbx_ptnr2_PDB_ins_code +_struct_conn.ptnr1_auth_asym_id +_struct_conn.ptnr1_auth_comp_id +_struct_conn.ptnr1_auth_seq_id +_struct_conn.ptnr2_auth_asym_id +_struct_conn.ptnr2_auth_comp_id +_struct_conn.ptnr2_auth_seq_id +_struct_conn.ptnr2_symmetry +_struct_conn.pdbx_ptnr3_label_atom_id +_struct_conn.pdbx_ptnr3_label_seq_id +_struct_conn.pdbx_ptnr3_label_comp_id +_struct_conn.pdbx_ptnr3_label_asym_id +_struct_conn.pdbx_ptnr3_label_alt_id +_struct_conn.pdbx_ptnr3_PDB_ins_code +_struct_conn.details +_struct_conn.pdbx_dist_value +_struct_conn.pdbx_value_order +disulf1 disulf ? A CYS 2 SG ? ? ? 1_555 A CYS 19 SG ? ? A CYS 2 A CYS 19 1_555 ? ? ? ? ? ? ? 2.021 ? +disulf2 disulf ? A CYS 9 SG ? ? ? 1_555 A CYS 22 SG ? ? A CYS 9 A CYS 22 1_555 ? ? ? ? ? ? ? 2.020 ? +disulf3 disulf ? A CYS 18 SG ? ? ? 1_555 A CYS 27 SG ? ? A CYS 18 A CYS 27 1_555 ? ? ? ? ? ? ? 2.020 ? +# +_struct_conn_type.id disulf +_struct_conn_type.criteria ? +_struct_conn_type.reference ? +# +_struct_sheet.id A +_struct_sheet.type ? +_struct_sheet.number_strands 2 +_struct_sheet.details ? +# +_struct_sheet_order.sheet_id A +_struct_sheet_order.range_id_1 1 +_struct_sheet_order.range_id_2 2 +_struct_sheet_order.offset ? +_struct_sheet_order.sense anti-parallel +# +loop_ +_struct_sheet_range.sheet_id +_struct_sheet_range.id +_struct_sheet_range.beg_label_comp_id +_struct_sheet_range.beg_label_asym_id +_struct_sheet_range.beg_label_seq_id +_struct_sheet_range.pdbx_beg_PDB_ins_code +_struct_sheet_range.end_label_comp_id +_struct_sheet_range.end_label_asym_id +_struct_sheet_range.end_label_seq_id +_struct_sheet_range.pdbx_end_PDB_ins_code +_struct_sheet_range.symmetry +_struct_sheet_range.beg_auth_comp_id +_struct_sheet_range.beg_auth_asym_id +_struct_sheet_range.beg_auth_seq_id +_struct_sheet_range.end_auth_comp_id +_struct_sheet_range.end_auth_asym_id +_struct_sheet_range.end_auth_seq_id +A 1 CYS A 22 ? VAL A 23 ? ? CYS A 22 VAL A 23 +A 2 LYS A 26 ? CYS A 27 ? ? LYS A 26 CYS A 27 +# +_pdbx_struct_sheet_hbond.sheet_id A +_pdbx_struct_sheet_hbond.range_id_1 1 +_pdbx_struct_sheet_hbond.range_id_2 2 +_pdbx_struct_sheet_hbond.range_1_label_atom_id N +_pdbx_struct_sheet_hbond.range_1_label_comp_id VAL +_pdbx_struct_sheet_hbond.range_1_label_asym_id A +_pdbx_struct_sheet_hbond.range_1_label_seq_id 23 +_pdbx_struct_sheet_hbond.range_1_PDB_ins_code ? +_pdbx_struct_sheet_hbond.range_1_auth_atom_id N +_pdbx_struct_sheet_hbond.range_1_auth_comp_id VAL +_pdbx_struct_sheet_hbond.range_1_auth_asym_id A +_pdbx_struct_sheet_hbond.range_1_auth_seq_id 23 +_pdbx_struct_sheet_hbond.range_2_label_atom_id O +_pdbx_struct_sheet_hbond.range_2_label_comp_id LYS +_pdbx_struct_sheet_hbond.range_2_label_asym_id A +_pdbx_struct_sheet_hbond.range_2_label_seq_id 26 +_pdbx_struct_sheet_hbond.range_2_PDB_ins_code ? +_pdbx_struct_sheet_hbond.range_2_auth_atom_id O +_pdbx_struct_sheet_hbond.range_2_auth_comp_id LYS +_pdbx_struct_sheet_hbond.range_2_auth_asym_id A +_pdbx_struct_sheet_hbond.range_2_auth_seq_id 26 +# +_database_PDB_matrix.entry_id 1V5A +_database_PDB_matrix.origx[1][1] 1.000000 +_database_PDB_matrix.origx[1][2] 0.000000 +_database_PDB_matrix.origx[1][3] 0.000000 +_database_PDB_matrix.origx[2][1] 0.000000 +_database_PDB_matrix.origx[2][2] 1.000000 +_database_PDB_matrix.origx[2][3] 0.000000 +_database_PDB_matrix.origx[3][1] 0.000000 +_database_PDB_matrix.origx[3][2] 0.000000 +_database_PDB_matrix.origx[3][3] 1.000000 +_database_PDB_matrix.origx_vector[1] 0.00000 +_database_PDB_matrix.origx_vector[2] 0.00000 +_database_PDB_matrix.origx_vector[3] 0.00000 +# +_atom_sites.entry_id 1V5A +_atom_sites.Cartn_transform_axes ? +_atom_sites.fract_transf_matrix[1][1] 1.000000 +_atom_sites.fract_transf_matrix[1][2] 0.000000 +_atom_sites.fract_transf_matrix[1][3] 0.000000 +_atom_sites.fract_transf_matrix[2][1] 0.000000 +_atom_sites.fract_transf_matrix[2][2] 1.000000 +_atom_sites.fract_transf_matrix[2][3] 0.000000 +_atom_sites.fract_transf_matrix[3][1] 0.000000 +_atom_sites.fract_transf_matrix[3][2] 0.000000 +_atom_sites.fract_transf_matrix[3][3] 1.000000 +_atom_sites.fract_transf_vector[1] 0.00000 +_atom_sites.fract_transf_vector[2] 0.00000 +_atom_sites.fract_transf_vector[3] 0.00000 +# +loop_ +_atom_type.symbol +N +C +O +H +S +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.Cartn_x_esd +_atom_site.Cartn_y_esd +_atom_site.Cartn_z_esd +_atom_site.occupancy_esd +_atom_site.B_iso_or_equiv_esd +_atom_site.pdbx_formal_charge +_atom_site.auth_seq_id +_atom_site.auth_comp_id +_atom_site.auth_asym_id +_atom_site.auth_atom_id +_atom_site.pdbx_PDB_model_num +ATOM 1 N N . ARG A 1 1 ? -4.606 7.079 6.177 1.00 0.00 ? ? ? ? ? ? 1 ARG A N 1 +ATOM 2 C CA . ARG A 1 1 ? -4.863 5.611 6.146 1.00 0.00 ? ? ? ? ? ? 1 ARG A CA 1 +ATOM 3 C C . ARG A 1 1 ? -3.754 4.899 5.368 1.00 0.00 ? ? ? ? ? ? 1 ARG A C 1 +ATOM 4 O O . ARG A 1 1 ? -3.813 3.709 5.131 1.00 0.00 ? ? ? ? ? ? 1 ARG A O 1 +ATOM 5 C CB . ARG A 1 1 ? -6.207 5.458 5.435 1.00 0.00 ? ? ? ? ? ? 1 ARG A CB 1 +ATOM 6 C CG . ARG A 1 1 ? -7.216 4.799 6.377 1.00 0.00 ? ? ? ? ? ? 1 ARG A CG 1 +ATOM 7 C CD . ARG A 1 1 ? -7.907 3.639 5.656 1.00 0.00 ? ? ? ? ? ? 1 ARG A CD 1 +ATOM 8 N NE . ARG A 1 1 ? -8.508 2.814 6.740 1.00 0.00 ? ? ? ? ? ? 1 ARG A NE 1 +ATOM 9 C CZ . ARG A 1 1 ? -8.480 1.512 6.661 1.00 0.00 ? ? ? ? ? ? 1 ARG A CZ 1 +ATOM 10 N NH1 . ARG A 1 1 ? -7.336 0.888 6.588 1.00 0.00 ? ? ? ? ? ? 1 ARG A NH1 1 +ATOM 11 N NH2 . ARG A 1 1 ? -9.595 0.835 6.656 1.00 0.00 ? ? ? ? ? ? 1 ARG A NH2 1 +ATOM 12 H H1 . ARG A 1 1 ? -5.357 7.552 6.718 1.00 0.00 ? ? ? ? ? ? 1 ARG A H1 1 +ATOM 13 H H2 . ARG A 1 1 ? -4.591 7.448 5.205 1.00 0.00 ? ? ? ? ? ? 1 ARG A H2 1 +ATOM 14 H H3 . ARG A 1 1 ? -3.688 7.260 6.631 1.00 0.00 ? ? ? ? ? ? 1 ARG A H3 1 +ATOM 15 H HA . ARG A 1 1 ? -4.930 5.219 7.148 1.00 0.00 ? ? ? ? ? ? 1 ARG A HA 1 +ATOM 16 H HB2 . ARG A 1 1 ? -6.570 6.433 5.143 1.00 0.00 ? ? ? ? ? ? 1 ARG A HB2 1 +ATOM 17 H HB3 . ARG A 1 1 ? -6.083 4.843 4.556 1.00 0.00 ? ? ? ? ? ? 1 ARG A HB3 1 +ATOM 18 H HG2 . ARG A 1 1 ? -6.702 4.426 7.251 1.00 0.00 ? ? ? ? ? ? 1 ARG A HG2 1 +ATOM 19 H HG3 . ARG A 1 1 ? -7.957 5.525 6.678 1.00 0.00 ? ? ? ? ? ? 1 ARG A HG3 1 +ATOM 20 H HD2 . ARG A 1 1 ? -8.678 4.015 4.995 1.00 0.00 ? ? ? ? ? ? 1 ARG A HD2 1 +ATOM 21 H HD3 . ARG A 1 1 ? -7.187 3.057 5.104 1.00 0.00 ? ? ? ? ? ? 1 ARG A HD3 1 +ATOM 22 H HE . ARG A 1 1 ? -8.924 3.249 7.514 1.00 0.00 ? ? ? ? ? ? 1 ARG A HE 1 +ATOM 23 H HH11 . ARG A 1 1 ? -6.482 1.407 6.592 1.00 0.00 ? ? ? ? ? ? 1 ARG A HH11 1 +ATOM 24 H HH12 . ARG A 1 1 ? -7.315 -0.110 6.527 1.00 0.00 ? ? ? ? ? ? 1 ARG A HH12 1 +ATOM 25 H HH21 . ARG A 1 1 ? -10.471 1.315 6.713 1.00 0.00 ? ? ? ? ? ? 1 ARG A HH21 1 +ATOM 26 H HH22 . ARG A 1 1 ? -9.574 -0.162 6.596 1.00 0.00 ? ? ? ? ? ? 1 ARG A HH22 1 +ATOM 27 N N . CYS A 1 2 ? -2.738 5.620 4.973 1.00 0.00 ? ? ? ? ? ? 2 CYS A N 1 +ATOM 28 C CA . CYS A 1 2 ? -1.621 4.985 4.218 1.00 0.00 ? ? ? ? ? ? 2 CYS A CA 1 +ATOM 29 C C . CYS A 1 2 ? -1.266 3.639 4.843 1.00 0.00 ? ? ? ? ? ? 2 CYS A C 1 +ATOM 30 O O . CYS A 1 2 ? -1.366 3.452 6.039 1.00 0.00 ? ? ? ? ? ? 2 CYS A O 1 +ATOM 31 C CB . CYS A 1 2 ? -0.458 5.965 4.336 1.00 0.00 ? ? ? ? ? ? 2 CYS A CB 1 +ATOM 32 S SG . CYS A 1 2 ? 0.048 6.117 6.067 1.00 0.00 ? ? ? ? ? ? 2 CYS A SG 1 +ATOM 33 H H . CYS A 1 2 ? -2.709 6.578 5.179 1.00 0.00 ? ? ? ? ? ? 2 CYS A H 1 +ATOM 34 H HA . CYS A 1 2 ? -1.879 4.853 3.180 1.00 0.00 ? ? ? ? ? ? 2 CYS A HA 1 +ATOM 35 H HB2 . CYS A 1 2 ? 0.365 5.601 3.749 1.00 0.00 ? ? ? ? ? ? 2 CYS A HB2 1 +ATOM 36 H HB3 . CYS A 1 2 ? -0.765 6.931 3.963 1.00 0.00 ? ? ? ? ? ? 2 CYS A HB3 1 +ATOM 37 N N . LEU A 1 3 ? -0.865 2.696 4.040 1.00 0.00 ? ? ? ? ? ? 3 LEU A N 1 +ATOM 38 C CA . LEU A 1 3 ? -0.518 1.355 4.587 1.00 0.00 ? ? ? ? ? ? 3 LEU A CA 1 +ATOM 39 C C . LEU A 1 3 ? 0.963 1.297 4.965 1.00 0.00 ? ? ? ? ? ? 3 LEU A C 1 +ATOM 40 O O . LEU A 1 3 ? 1.820 1.621 4.167 1.00 0.00 ? ? ? ? ? ? 3 LEU A O 1 +ATOM 41 C CB . LEU A 1 3 ? -0.816 0.372 3.451 1.00 0.00 ? ? ? ? ? ? 3 LEU A CB 1 +ATOM 42 C CG . LEU A 1 3 ? -2.326 0.292 3.223 1.00 0.00 ? ? ? ? ? ? 3 LEU A CG 1 +ATOM 43 C CD1 . LEU A 1 3 ? -2.609 -0.548 1.977 1.00 0.00 ? ? ? ? ? ? 3 LEU A CD1 1 +ATOM 44 C CD2 . LEU A 1 3 ? -2.994 -0.360 4.436 1.00 0.00 ? ? ? ? ? ? 3 LEU A CD2 1 +ATOM 45 H H . LEU A 1 3 ? -0.800 2.870 3.074 1.00 0.00 ? ? ? ? ? ? 3 LEU A H 1 +ATOM 46 H HA . LEU A 1 3 ? -1.136 1.127 5.440 1.00 0.00 ? ? ? ? ? ? 3 LEU A HA 1 +ATOM 47 H HB2 . LEU A 1 3 ? -0.334 0.712 2.547 1.00 0.00 ? ? ? ? ? ? 3 LEU A HB2 1 +ATOM 48 H HB3 . LEU A 1 3 ? -0.441 -0.606 3.715 1.00 0.00 ? ? ? ? ? ? 3 LEU A HB3 1 +ATOM 49 H HG . LEU A 1 3 ? -2.722 1.288 3.083 1.00 0.00 ? ? ? ? ? ? 3 LEU A HG 1 +ATOM 50 H HD11 . LEU A 1 3 ? -1.784 -0.458 1.288 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD11 1 +ATOM 51 H HD12 . LEU A 1 3 ? -3.514 -0.195 1.504 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD12 1 +ATOM 52 H HD13 . LEU A 1 3 ? -2.732 -1.583 2.261 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD13 1 +ATOM 53 H HD21 . LEU A 1 3 ? -2.624 -1.368 4.552 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD21 1 +ATOM 54 H HD22 . LEU A 1 3 ? -4.063 -0.382 4.290 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD22 1 +ATOM 55 H HD23 . LEU A 1 3 ? -2.764 0.211 5.324 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD23 1 +ATOM 56 N N . PRO A 1 4 ? 1.216 0.874 6.173 1.00 0.00 ? ? ? ? ? ? 4 PRO A N 1 +ATOM 57 C CA . PRO A 1 4 ? 2.610 0.756 6.655 1.00 0.00 ? ? ? ? ? ? 4 PRO A CA 1 +ATOM 58 C C . PRO A 1 4 ? 3.272 -0.462 6.010 1.00 0.00 ? ? ? ? ? ? 4 PRO A C 1 +ATOM 59 O O . PRO A 1 4 ? 2.648 -1.487 5.822 1.00 0.00 ? ? ? ? ? ? 4 PRO A O 1 +ATOM 60 C CB . PRO A 1 4 ? 2.457 0.563 8.160 1.00 0.00 ? ? ? ? ? ? 4 PRO A CB 1 +ATOM 61 C CG . PRO A 1 4 ? 1.090 -0.021 8.339 1.00 0.00 ? ? ? ? ? ? 4 PRO A CG 1 +ATOM 62 C CD . PRO A 1 4 ? 0.242 0.470 7.193 1.00 0.00 ? ? ? ? ? ? 4 PRO A CD 1 +ATOM 63 H HA . PRO A 1 4 ? 3.167 1.655 6.448 1.00 0.00 ? ? ? ? ? ? 4 PRO A HA 1 +ATOM 64 H HB2 . PRO A 1 4 ? 3.212 -0.118 8.529 1.00 0.00 ? ? ? ? ? ? 4 PRO A HB2 1 +ATOM 65 H HB3 . PRO A 1 4 ? 2.522 1.511 8.671 1.00 0.00 ? ? ? ? ? ? 4 PRO A HB3 1 +ATOM 66 H HG2 . PRO A 1 4 ? 1.149 -1.101 8.321 1.00 0.00 ? ? ? ? ? ? 4 PRO A HG2 1 +ATOM 67 H HG3 . PRO A 1 4 ? 0.666 0.311 9.274 1.00 0.00 ? ? ? ? ? ? 4 PRO A HG3 1 +ATOM 68 H HD2 . PRO A 1 4 ? -0.390 -0.326 6.824 1.00 0.00 ? ? ? ? ? ? 4 PRO A HD2 1 +ATOM 69 H HD3 . PRO A 1 4 ? -0.352 1.318 7.496 1.00 0.00 ? ? ? ? ? ? 4 PRO A HD3 1 +ATOM 70 N N . SER A 1 5 ? 4.522 -0.355 5.656 1.00 0.00 ? ? ? ? ? ? 5 SER A N 1 +ATOM 71 C CA . SER A 1 5 ? 5.216 -1.506 5.009 1.00 0.00 ? ? ? ? ? ? 5 SER A CA 1 +ATOM 72 C C . SER A 1 5 ? 4.811 -2.827 5.672 1.00 0.00 ? ? ? ? ? ? 5 SER A C 1 +ATOM 73 O O . SER A 1 5 ? 4.338 -2.853 6.791 1.00 0.00 ? ? ? ? ? ? 5 SER A O 1 +ATOM 74 C CB . SER A 1 5 ? 6.706 -1.236 5.215 1.00 0.00 ? ? ? ? ? ? 5 SER A CB 1 +ATOM 75 O OG . SER A 1 5 ? 7.008 -1.297 6.604 1.00 0.00 ? ? ? ? ? ? 5 SER A OG 1 +ATOM 76 H H . SER A 1 5 ? 5.004 0.485 5.805 1.00 0.00 ? ? ? ? ? ? 5 SER A H 1 +ATOM 77 H HA . SER A 1 5 ? 4.991 -1.530 3.957 1.00 0.00 ? ? ? ? ? ? 5 SER A HA 1 +ATOM 78 H HB2 . SER A 1 5 ? 7.285 -1.980 4.693 1.00 0.00 ? ? ? ? ? ? 5 SER A HB2 1 +ATOM 79 H HB3 . SER A 1 5 ? 6.951 -0.256 4.826 1.00 0.00 ? ? ? ? ? ? 5 SER A HB3 1 +ATOM 80 H HG . SER A 1 5 ? 7.110 -2.221 6.845 1.00 0.00 ? ? ? ? ? ? 5 SER A HG 1 +ATOM 81 N N . GLY A 1 6 ? 4.999 -3.923 4.988 1.00 0.00 ? ? ? ? ? ? 6 GLY A N 1 +ATOM 82 C CA . GLY A 1 6 ? 4.631 -5.244 5.574 1.00 0.00 ? ? ? ? ? ? 6 GLY A CA 1 +ATOM 83 C C . GLY A 1 6 ? 3.186 -5.599 5.215 1.00 0.00 ? ? ? ? ? ? 6 GLY A C 1 +ATOM 84 O O . GLY A 1 6 ? 2.593 -6.482 5.802 1.00 0.00 ? ? ? ? ? ? 6 GLY A O 1 +ATOM 85 H H . GLY A 1 6 ? 5.386 -3.878 4.088 1.00 0.00 ? ? ? ? ? ? 6 GLY A H 1 +ATOM 86 H HA2 . GLY A 1 6 ? 5.293 -6.004 5.181 1.00 0.00 ? ? ? ? ? ? 6 GLY A HA2 1 +ATOM 87 H HA3 . GLY A 1 6 ? 4.730 -5.201 6.646 1.00 0.00 ? ? ? ? ? ? 6 GLY A HA3 1 +ATOM 88 N N . LYS A 1 7 ? 2.615 -4.928 4.253 1.00 0.00 ? ? ? ? ? ? 7 LYS A N 1 +ATOM 89 C CA . LYS A 1 7 ? 1.211 -5.243 3.858 1.00 0.00 ? ? ? ? ? ? 7 LYS A CA 1 +ATOM 90 C C . LYS A 1 7 ? 1.150 -5.553 2.362 1.00 0.00 ? ? ? ? ? ? 7 LYS A C 1 +ATOM 91 O O . LYS A 1 7 ? 2.057 -5.249 1.622 1.00 0.00 ? ? ? ? ? ? 7 LYS A O 1 +ATOM 92 C CB . LYS A 1 7 ? 0.409 -3.982 4.174 1.00 0.00 ? ? ? ? ? ? 7 LYS A CB 1 +ATOM 93 C CG . LYS A 1 7 ? -0.912 -4.366 4.842 1.00 0.00 ? ? ? ? ? ? 7 LYS A CG 1 +ATOM 94 C CD . LYS A 1 7 ? -1.089 -3.559 6.132 1.00 0.00 ? ? ? ? ? ? 7 LYS A CD 1 +ATOM 95 C CE . LYS A 1 7 ? -2.377 -3.996 6.835 1.00 0.00 ? ? ? ? ? ? 7 LYS A CE 1 +ATOM 96 N NZ . LYS A 1 7 ? -3.333 -2.874 6.618 1.00 0.00 ? ? ? ? ? ? 7 LYS A NZ 1 +ATOM 97 H H . LYS A 1 7 ? 3.110 -4.224 3.786 1.00 0.00 ? ? ? ? ? ? 7 LYS A H 1 +ATOM 98 H HA . LYS A 1 7 ? 0.834 -6.075 4.433 1.00 0.00 ? ? ? ? ? ? 7 LYS A HA 1 +ATOM 99 H HB2 . LYS A 1 7 ? 0.979 -3.351 4.838 1.00 0.00 ? ? ? ? ? ? 7 LYS A HB2 1 +ATOM 100 H HB3 . LYS A 1 7 ? 0.204 -3.449 3.257 1.00 0.00 ? ? ? ? ? ? 7 LYS A HB3 1 +ATOM 101 H HG2 . LYS A 1 7 ? -1.730 -4.152 4.168 1.00 0.00 ? ? ? ? ? ? 7 LYS A HG2 1 +ATOM 102 H HG3 . LYS A 1 7 ? -0.906 -5.419 5.077 1.00 0.00 ? ? ? ? ? ? 7 LYS A HG3 1 +ATOM 103 H HD2 . LYS A 1 7 ? -0.245 -3.733 6.783 1.00 0.00 ? ? ? ? ? ? 7 LYS A HD2 1 +ATOM 104 H HD3 . LYS A 1 7 ? -1.151 -2.508 5.893 1.00 0.00 ? ? ? ? ? ? 7 LYS A HD3 1 +ATOM 105 H HE2 . LYS A 1 7 ? -2.756 -4.907 6.392 1.00 0.00 ? ? ? ? ? ? 7 LYS A HE2 1 +ATOM 106 H HE3 . LYS A 1 7 ? -2.203 -4.133 7.890 1.00 0.00 ? ? ? ? ? ? 7 LYS A HE3 1 +ATOM 107 H HZ1 . LYS A 1 7 ? -4.134 -2.969 7.273 1.00 0.00 ? ? ? ? ? ? 7 LYS A HZ1 1 +ATOM 108 H HZ2 . LYS A 1 7 ? -3.679 -2.900 5.637 1.00 0.00 ? ? ? ? ? ? 7 LYS A HZ2 1 +ATOM 109 H HZ3 . LYS A 1 7 ? -2.851 -1.969 6.793 1.00 0.00 ? ? ? ? ? ? 7 LYS A HZ3 1 +ATOM 110 N N . ALA A 1 8 ? 0.092 -6.162 1.911 1.00 0.00 ? ? ? ? ? ? 8 ALA A N 1 +ATOM 111 C CA . ALA A 1 8 ? -0.019 -6.484 0.458 1.00 0.00 ? ? ? ? ? ? 8 ALA A CA 1 +ATOM 112 C C . ALA A 1 8 ? -0.755 -5.367 -0.287 1.00 0.00 ? ? ? ? ? ? 8 ALA A C 1 +ATOM 113 O O . ALA A 1 8 ? -1.964 -5.378 -0.397 1.00 0.00 ? ? ? ? ? ? 8 ALA A O 1 +ATOM 114 C CB . ALA A 1 8 ? -0.815 -7.788 0.396 1.00 0.00 ? ? ? ? ? ? 8 ALA A CB 1 +ATOM 115 H H . ALA A 1 8 ? -0.631 -6.401 2.526 1.00 0.00 ? ? ? ? ? ? 8 ALA A H 1 +ATOM 116 H HA . ALA A 1 8 ? 0.962 -6.631 0.030 1.00 0.00 ? ? ? ? ? ? 8 ALA A HA 1 +ATOM 117 H HB1 . ALA A 1 8 ? -0.135 -8.621 0.306 1.00 0.00 ? ? ? ? ? ? 8 ALA A HB1 1 +ATOM 118 H HB2 . ALA A 1 8 ? -1.474 -7.767 -0.460 1.00 0.00 ? ? ? ? ? ? 8 ALA A HB2 1 +ATOM 119 H HB3 . ALA A 1 8 ? -1.399 -7.896 1.298 1.00 0.00 ? ? ? ? ? ? 8 ALA A HB3 1 +ATOM 120 N N . CYS A 1 9 ? -0.041 -4.407 -0.808 1.00 0.00 ? ? ? ? ? ? 9 CYS A N 1 +ATOM 121 C CA . CYS A 1 9 ? -0.719 -3.307 -1.552 1.00 0.00 ? ? ? ? ? ? 9 CYS A CA 1 +ATOM 122 C C . CYS A 1 9 ? -1.028 -3.762 -2.981 1.00 0.00 ? ? ? ? ? ? 9 CYS A C 1 +ATOM 123 O O . CYS A 1 9 ? -0.227 -3.614 -3.882 1.00 0.00 ? ? ? ? ? ? 9 CYS A O 1 +ATOM 124 C CB . CYS A 1 9 ? 0.271 -2.141 -1.545 1.00 0.00 ? ? ? ? ? ? 9 CYS A CB 1 +ATOM 125 S SG . CYS A 1 9 ? 1.816 -2.640 -2.344 1.00 0.00 ? ? ? ? ? ? 9 CYS A SG 1 +ATOM 126 H H . CYS A 1 9 ? 0.935 -4.414 -0.719 1.00 0.00 ? ? ? ? ? ? 9 CYS A H 1 +ATOM 127 H HA . CYS A 1 9 ? -1.629 -3.021 -1.045 1.00 0.00 ? ? ? ? ? ? 9 CYS A HA 1 +ATOM 128 H HB2 . CYS A 1 9 ? -0.155 -1.306 -2.080 1.00 0.00 ? ? ? ? ? ? 9 CYS A HB2 1 +ATOM 129 H HB3 . CYS A 1 9 ? 0.473 -1.848 -0.525 1.00 0.00 ? ? ? ? ? ? 9 CYS A HB3 1 +ATOM 130 N N . ALA A 1 10 ? -2.189 -4.323 -3.192 1.00 0.00 ? ? ? ? ? ? 10 ALA A N 1 +ATOM 131 C CA . ALA A 1 10 ? -2.556 -4.798 -4.556 1.00 0.00 ? ? ? ? ? ? 10 ALA A CA 1 +ATOM 132 C C . ALA A 1 10 ? -3.860 -4.139 -5.006 1.00 0.00 ? ? ? ? ? ? 10 ALA A C 1 +ATOM 133 O O . ALA A 1 10 ? -4.895 -4.769 -5.084 1.00 0.00 ? ? ? ? ? ? 10 ALA A O 1 +ATOM 134 C CB . ALA A 1 10 ? -2.742 -6.309 -4.415 1.00 0.00 ? ? ? ? ? ? 10 ALA A CB 1 +ATOM 135 H H . ALA A 1 10 ? -2.819 -4.433 -2.450 1.00 0.00 ? ? ? ? ? ? 10 ALA A H 1 +ATOM 136 H HA . ALA A 1 10 ? -1.764 -4.586 -5.257 1.00 0.00 ? ? ? ? ? ? 10 ALA A HA 1 +ATOM 137 H HB1 . ALA A 1 10 ? -3.653 -6.509 -3.870 1.00 0.00 ? ? ? ? ? ? 10 ALA A HB1 1 +ATOM 138 H HB2 . ALA A 1 10 ? -1.903 -6.726 -3.878 1.00 0.00 ? ? ? ? ? ? 10 ALA A HB2 1 +ATOM 139 H HB3 . ALA A 1 10 ? -2.802 -6.757 -5.395 1.00 0.00 ? ? ? ? ? ? 10 ALA A HB3 1 +ATOM 140 N N . GLY A 1 11 ? -3.814 -2.871 -5.298 1.00 0.00 ? ? ? ? ? ? 11 GLY A N 1 +ATOM 141 C CA . GLY A 1 11 ? -5.044 -2.162 -5.741 1.00 0.00 ? ? ? ? ? ? 11 GLY A CA 1 +ATOM 142 C C . GLY A 1 11 ? -4.730 -0.677 -5.904 1.00 0.00 ? ? ? ? ? ? 11 GLY A C 1 +ATOM 143 O O . GLY A 1 11 ? -5.236 0.154 -5.180 1.00 0.00 ? ? ? ? ? ? 11 GLY A O 1 +ATOM 144 H H . GLY A 1 11 ? -2.968 -2.383 -5.226 1.00 0.00 ? ? ? ? ? ? 11 GLY A H 1 +ATOM 145 H HA2 . GLY A 1 11 ? -5.377 -2.570 -6.685 1.00 0.00 ? ? ? ? ? ? 11 GLY A HA2 1 +ATOM 146 H HA3 . GLY A 1 11 ? -5.820 -2.284 -5.001 1.00 0.00 ? ? ? ? ? ? 11 GLY A HA3 1 +ATOM 147 N N . VAL A 1 12 ? -3.888 -0.345 -6.845 1.00 0.00 ? ? ? ? ? ? 12 VAL A N 1 +ATOM 148 C CA . VAL A 1 12 ? -3.525 1.087 -7.062 1.00 0.00 ? ? ? ? ? ? 12 VAL A CA 1 +ATOM 149 C C . VAL A 1 12 ? -4.757 1.979 -6.892 1.00 0.00 ? ? ? ? ? ? 12 VAL A C 1 +ATOM 150 O O . VAL A 1 12 ? -4.658 3.125 -6.501 1.00 0.00 ? ? ? ? ? ? 12 VAL A O 1 +ATOM 151 C CB . VAL A 1 12 ? -3.006 1.151 -8.499 1.00 0.00 ? ? ? ? ? ? 12 VAL A CB 1 +ATOM 152 C CG1 . VAL A 1 12 ? -2.741 2.607 -8.883 1.00 0.00 ? ? ? ? ? ? 12 VAL A CG1 1 +ATOM 153 C CG2 . VAL A 1 12 ? -1.703 0.353 -8.601 1.00 0.00 ? ? ? ? ? ? 12 VAL A CG2 1 +ATOM 154 H H . VAL A 1 12 ? -3.488 -1.040 -7.408 1.00 0.00 ? ? ? ? ? ? 12 VAL A H 1 +ATOM 155 H HA . VAL A 1 12 ? -2.749 1.385 -6.378 1.00 0.00 ? ? ? ? ? ? 12 VAL A HA 1 +ATOM 156 H HB . VAL A 1 12 ? -3.742 0.729 -9.167 1.00 0.00 ? ? ? ? ? ? 12 VAL A HB 1 +ATOM 157 H HG11 . VAL A 1 12 ? -3.022 2.764 -9.914 1.00 0.00 ? ? ? ? ? ? 12 VAL A HG11 1 +ATOM 158 H HG12 . VAL A 1 12 ? -1.692 2.827 -8.758 1.00 0.00 ? ? ? ? ? ? 12 VAL A HG12 1 +ATOM 159 H HG13 . VAL A 1 12 ? -3.324 3.258 -8.249 1.00 0.00 ? ? ? ? ? ? 12 VAL A HG13 1 +ATOM 160 H HG21 . VAL A 1 12 ? -0.977 0.918 -9.165 1.00 0.00 ? ? ? ? ? ? 12 VAL A HG21 1 +ATOM 161 H HG22 . VAL A 1 12 ? -1.894 -0.587 -9.100 1.00 0.00 ? ? ? ? ? ? 12 VAL A HG22 1 +ATOM 162 H HG23 . VAL A 1 12 ? -1.320 0.160 -7.610 1.00 0.00 ? ? ? ? ? ? 12 VAL A HG23 1 +ATOM 163 N N . THR A 1 13 ? -5.920 1.457 -7.171 1.00 0.00 ? ? ? ? ? ? 13 THR A N 1 +ATOM 164 C CA . THR A 1 13 ? -7.160 2.270 -7.012 1.00 0.00 ? ? ? ? ? ? 13 THR A CA 1 +ATOM 165 C C . THR A 1 13 ? -7.707 2.100 -5.593 1.00 0.00 ? ? ? ? ? ? 13 THR A C 1 +ATOM 166 O O . THR A 1 13 ? -8.902 2.026 -5.380 1.00 0.00 ? ? ? ? ? ? 13 THR A O 1 +ATOM 167 C CB . THR A 1 13 ? -8.143 1.707 -8.040 1.00 0.00 ? ? ? ? ? ? 13 THR A CB 1 +ATOM 168 O OG1 . THR A 1 13 ? -9.387 2.382 -7.921 1.00 0.00 ? ? ? ? ? ? 13 THR A OG1 1 +ATOM 169 C CG2 . THR A 1 13 ? -8.347 0.212 -7.790 1.00 0.00 ? ? ? ? ? ? 13 THR A CG2 1 +ATOM 170 H H . THR A 1 13 ? -5.979 0.528 -7.476 1.00 0.00 ? ? ? ? ? ? 13 THR A H 1 +ATOM 171 H HA . THR A 1 13 ? -6.960 3.309 -7.220 1.00 0.00 ? ? ? ? ? ? 13 THR A HA 1 +ATOM 172 H HB . THR A 1 13 ? -7.749 1.850 -9.034 1.00 0.00 ? ? ? ? ? ? 13 THR A HB 1 +ATOM 173 H HG1 . THR A 1 13 ? -9.955 1.859 -7.351 1.00 0.00 ? ? ? ? ? ? 13 THR A HG1 1 +ATOM 174 H HG21 . THR A 1 13 ? -7.769 -0.355 -8.505 1.00 0.00 ? ? ? ? ? ? 13 THR A HG21 1 +ATOM 175 H HG22 . THR A 1 13 ? -9.393 -0.032 -7.898 1.00 0.00 ? ? ? ? ? ? 13 THR A HG22 1 +ATOM 176 H HG23 . THR A 1 13 ? -8.021 -0.033 -6.790 1.00 0.00 ? ? ? ? ? ? 13 THR A HG23 1 +ATOM 177 N N . GLN A 1 14 ? -6.838 2.037 -4.621 1.00 0.00 ? ? ? ? ? ? 14 GLN A N 1 +ATOM 178 C CA . GLN A 1 14 ? -7.296 1.870 -3.212 1.00 0.00 ? ? ? ? ? ? 14 GLN A CA 1 +ATOM 179 C C . GLN A 1 14 ? -7.585 3.235 -2.591 1.00 0.00 ? ? ? ? ? ? 14 GLN A C 1 +ATOM 180 O O . GLN A 1 14 ? -7.463 4.259 -3.232 1.00 0.00 ? ? ? ? ? ? 14 GLN A O 1 +ATOM 181 C CB . GLN A 1 14 ? -6.131 1.180 -2.495 1.00 0.00 ? ? ? ? ? ? 14 GLN A CB 1 +ATOM 182 C CG . GLN A 1 14 ? -4.926 2.121 -2.447 1.00 0.00 ? ? ? ? ? ? 14 GLN A CG 1 +ATOM 183 C CD . GLN A 1 14 ? -3.759 1.424 -1.743 1.00 0.00 ? ? ? ? ? ? 14 GLN A CD 1 +ATOM 184 O OE1 . GLN A 1 14 ? -3.929 0.846 -0.688 1.00 0.00 ? ? ? ? ? ? 14 GLN A OE1 1 +ATOM 185 N NE2 . GLN A 1 14 ? -2.572 1.457 -2.285 1.00 0.00 ? ? ? ? ? ? 14 GLN A NE2 1 +ATOM 186 H H . GLN A 1 14 ? -5.881 2.099 -4.819 1.00 0.00 ? ? ? ? ? ? 14 GLN A H 1 +ATOM 187 H HA . GLN A 1 14 ? -8.174 1.248 -3.167 1.00 0.00 ? ? ? ? ? ? 14 GLN A HA 1 +ATOM 188 H HB2 . GLN A 1 14 ? -6.429 0.925 -1.488 1.00 0.00 ? ? ? ? ? ? 14 GLN A HB2 1 +ATOM 189 H HB3 . GLN A 1 14 ? -5.861 0.280 -3.028 1.00 0.00 ? ? ? ? ? ? 14 GLN A HB3 1 +ATOM 190 H HG2 . GLN A 1 14 ? -4.634 2.384 -3.454 1.00 0.00 ? ? ? ? ? ? 14 GLN A HG2 1 +ATOM 191 H HG3 . GLN A 1 14 ? -5.189 3.016 -1.903 1.00 0.00 ? ? ? ? ? ? 14 GLN A HG3 1 +ATOM 192 H HE21 . GLN A 1 14 ? -2.434 1.923 -3.137 1.00 0.00 ? ? ? ? ? ? 14 GLN A HE21 1 +ATOM 193 H HE22 . GLN A 1 14 ? -1.819 1.014 -1.841 1.00 0.00 ? ? ? ? ? ? 14 GLN A HE22 1 +ATOM 194 N N . LYS A 1 15 ? -7.968 3.255 -1.349 1.00 0.00 ? ? ? ? ? ? 15 LYS A N 1 +ATOM 195 C CA . LYS A 1 15 ? -8.268 4.553 -0.684 1.00 0.00 ? ? ? ? ? ? 15 LYS A CA 1 +ATOM 196 C C . LYS A 1 15 ? -6.970 5.322 -0.444 1.00 0.00 ? ? ? ? ? ? 15 LYS A C 1 +ATOM 197 O O . LYS A 1 15 ? -6.887 6.511 -0.672 1.00 0.00 ? ? ? ? ? ? 15 LYS A O 1 +ATOM 198 C CB . LYS A 1 15 ? -8.929 4.177 0.644 1.00 0.00 ? ? ? ? ? ? 15 LYS A CB 1 +ATOM 199 C CG . LYS A 1 15 ? -10.191 3.355 0.373 1.00 0.00 ? ? ? ? ? ? 15 LYS A CG 1 +ATOM 200 C CD . LYS A 1 15 ? -11.411 4.092 0.928 1.00 0.00 ? ? ? ? ? ? 15 LYS A CD 1 +ATOM 201 C CE . LYS A 1 15 ? -12.678 3.299 0.606 1.00 0.00 ? ? ? ? ? ? 15 LYS A CE 1 +ATOM 202 N NZ . LYS A 1 15 ? -13.536 3.438 1.816 1.00 0.00 ? ? ? ? ? ? 15 LYS A NZ 1 +ATOM 203 H H . LYS A 1 15 ? -8.057 2.416 -0.852 1.00 0.00 ? ? ? ? ? ? 15 LYS A H 1 +ATOM 204 H HA . LYS A 1 15 ? -8.947 5.136 -1.283 1.00 0.00 ? ? ? ? ? ? 15 LYS A HA 1 +ATOM 205 H HB2 . LYS A 1 15 ? -8.239 3.594 1.237 1.00 0.00 ? ? ? ? ? ? 15 LYS A HB2 1 +ATOM 206 H HB3 . LYS A 1 15 ? -9.195 5.075 1.182 1.00 0.00 ? ? ? ? ? ? 15 LYS A HB3 1 +ATOM 207 H HG2 . LYS A 1 15 ? -10.308 3.214 -0.692 1.00 0.00 ? ? ? ? ? ? 15 LYS A HG2 1 +ATOM 208 H HG3 . LYS A 1 15 ? -10.105 2.393 0.856 1.00 0.00 ? ? ? ? ? ? 15 LYS A HG3 1 +ATOM 209 H HD2 . LYS A 1 15 ? -11.312 4.195 1.999 1.00 0.00 ? ? ? ? ? ? 15 LYS A HD2 1 +ATOM 210 H HD3 . LYS A 1 15 ? -11.476 5.071 0.477 1.00 0.00 ? ? ? ? ? ? 15 LYS A HD3 1 +ATOM 211 H HE2 . LYS A 1 15 ? -13.173 3.718 -0.261 1.00 0.00 ? ? ? ? ? ? 15 LYS A HE2 1 +ATOM 212 H HE3 . LYS A 1 15 ? -12.440 2.260 0.440 1.00 0.00 ? ? ? ? ? ? 15 LYS A HE3 1 +ATOM 213 H HZ1 . LYS A 1 15 ? -12.940 3.432 2.666 1.00 0.00 ? ? ? ? ? ? 15 LYS A HZ1 1 +ATOM 214 H HZ2 . LYS A 1 15 ? -14.208 2.645 1.856 1.00 0.00 ? ? ? ? ? ? 15 LYS A HZ2 1 +ATOM 215 H HZ3 . LYS A 1 15 ? -14.060 4.335 1.767 1.00 0.00 ? ? ? ? ? ? 15 LYS A HZ3 1 +ATOM 216 N N . ILE A 1 16 ? -5.956 4.643 0.011 1.00 0.00 ? ? ? ? ? ? 16 ILE A N 1 +ATOM 217 C CA . ILE A 1 16 ? -4.653 5.326 0.263 1.00 0.00 ? ? ? ? ? ? 16 ILE A CA 1 +ATOM 218 C C . ILE A 1 16 ? -3.486 4.428 -0.160 1.00 0.00 ? ? ? ? ? ? 16 ILE A C 1 +ATOM 219 O O . ILE A 1 16 ? -3.504 3.235 0.066 1.00 0.00 ? ? ? ? ? ? 16 ILE A O 1 +ATOM 220 C CB . ILE A 1 16 ? -4.614 5.578 1.771 1.00 0.00 ? ? ? ? ? ? 16 ILE A CB 1 +ATOM 221 C CG1 . ILE A 1 16 ? -5.904 6.278 2.208 1.00 0.00 ? ? ? ? ? ? 16 ILE A CG1 1 +ATOM 222 C CG2 . ILE A 1 16 ? -3.418 6.470 2.102 1.00 0.00 ? ? ? ? ? ? 16 ILE A CG2 1 +ATOM 223 C CD1 . ILE A 1 16 ? -5.933 7.702 1.650 1.00 0.00 ? ? ? ? ? ? 16 ILE A CD1 1 +ATOM 224 H H . ILE A 1 16 ? -6.054 3.682 0.180 1.00 0.00 ? ? ? ? ? ? 16 ILE A H 1 +ATOM 225 H HA . ILE A 1 16 ? -4.614 6.264 -0.265 1.00 0.00 ? ? ? ? ? ? 16 ILE A HA 1 +ATOM 226 H HB . ILE A 1 16 ? -4.516 4.637 2.292 1.00 0.00 ? ? ? ? ? ? 16 ILE A HB 1 +ATOM 227 H HG12 . ILE A 1 16 ? -6.755 5.726 1.837 1.00 0.00 ? ? ? ? ? ? 16 ILE A HG12 1 +ATOM 228 H HG13 . ILE A 1 16 ? -5.943 6.317 3.285 1.00 0.00 ? ? ? ? ? ? 16 ILE A HG13 1 +ATOM 229 H HG21 . ILE A 1 16 ? -2.504 5.971 1.814 1.00 0.00 ? ? ? ? ? ? 16 ILE A HG21 1 +ATOM 230 H HG22 . ILE A 1 16 ? -3.400 6.669 3.162 1.00 0.00 ? ? ? ? ? ? 16 ILE A HG22 1 +ATOM 231 H HG23 . ILE A 1 16 ? -3.503 7.402 1.563 1.00 0.00 ? ? ? ? ? ? 16 ILE A HG23 1 +ATOM 232 H HD11 . ILE A 1 16 ? -5.688 7.682 0.598 1.00 0.00 ? ? ? ? ? ? 16 ILE A HD11 1 +ATOM 233 H HD12 . ILE A 1 16 ? -5.211 8.309 2.175 1.00 0.00 ? ? ? ? ? ? 16 ILE A HD12 1 +ATOM 234 H HD13 . ILE A 1 16 ? -6.919 8.120 1.783 1.00 0.00 ? ? ? ? ? ? 16 ILE A HD13 1 +ATOM 235 N N . PRO A 1 17 ? -2.507 5.044 -0.763 1.00 0.00 ? ? ? ? ? ? 17 PRO A N 1 +ATOM 236 C CA . PRO A 1 17 ? -1.308 4.306 -1.233 1.00 0.00 ? ? ? ? ? ? 17 PRO A CA 1 +ATOM 237 C C . PRO A 1 17 ? -0.403 3.924 -0.060 1.00 0.00 ? ? ? ? ? ? 17 PRO A C 1 +ATOM 238 O O . PRO A 1 17 ? -0.716 4.155 1.094 1.00 0.00 ? ? ? ? ? ? 17 PRO A O 1 +ATOM 239 C CB . PRO A 1 17 ? -0.609 5.306 -2.149 1.00 0.00 ? ? ? ? ? ? 17 PRO A CB 1 +ATOM 240 C CG . PRO A 1 17 ? -1.060 6.652 -1.676 1.00 0.00 ? ? ? ? ? ? 17 PRO A CG 1 +ATOM 241 C CD . PRO A 1 17 ? -2.426 6.477 -1.065 1.00 0.00 ? ? ? ? ? ? 17 PRO A CD 1 +ATOM 242 H HA . PRO A 1 17 ? -1.588 3.431 -1.793 1.00 0.00 ? ? ? ? ? ? 17 PRO A HA 1 +ATOM 243 H HB2 . PRO A 1 17 ? 0.464 5.212 -2.057 1.00 0.00 ? ? ? ? ? ? 17 PRO A HB2 1 +ATOM 244 H HB3 . PRO A 1 17 ? -0.915 5.155 -3.173 1.00 0.00 ? ? ? ? ? ? 17 PRO A HB3 1 +ATOM 245 H HG2 . PRO A 1 17 ? -0.368 7.031 -0.936 1.00 0.00 ? ? ? ? ? ? 17 PRO A HG2 1 +ATOM 246 H HG3 . PRO A 1 17 ? -1.120 7.334 -2.510 1.00 0.00 ? ? ? ? ? ? 17 PRO A HG3 1 +ATOM 247 H HD2 . PRO A 1 17 ? -2.512 7.063 -0.159 1.00 0.00 ? ? ? ? ? ? 17 PRO A HD2 1 +ATOM 248 H HD3 . PRO A 1 17 ? -3.195 6.751 -1.769 1.00 0.00 ? ? ? ? ? ? 17 PRO A HD3 1 +ATOM 249 N N . CYS A 1 18 ? 0.718 3.336 -0.357 1.00 0.00 ? ? ? ? ? ? 18 CYS A N 1 +ATOM 250 C CA . CYS A 1 18 ? 1.663 2.926 0.720 1.00 0.00 ? ? ? ? ? ? 18 CYS A CA 1 +ATOM 251 C C . CYS A 1 18 ? 2.242 4.157 1.418 1.00 0.00 ? ? ? ? ? ? 18 CYS A C 1 +ATOM 252 O O . CYS A 1 18 ? 2.870 4.996 0.801 1.00 0.00 ? ? ? ? ? ? 18 CYS A O 1 +ATOM 253 C CB . CYS A 1 18 ? 2.772 2.153 0.000 1.00 0.00 ? ? ? ? ? ? 18 CYS A CB 1 +ATOM 254 S SG . CYS A 1 18 ? 3.686 1.133 1.187 1.00 0.00 ? ? ? ? ? ? 18 CYS A SG 1 +ATOM 255 H H . CYS A 1 18 ? 0.938 3.159 -1.295 1.00 0.00 ? ? ? ? ? ? 18 CYS A H 1 +ATOM 256 H HA . CYS A 1 18 ? 1.171 2.285 1.433 1.00 0.00 ? ? ? ? ? ? 18 CYS A HA 1 +ATOM 257 H HB2 . CYS A 1 18 ? 2.333 1.518 -0.752 1.00 0.00 ? ? ? ? ? ? 18 CYS A HB2 1 +ATOM 258 H HB3 . CYS A 1 18 ? 3.449 2.851 -0.470 1.00 0.00 ? ? ? ? ? ? 18 CYS A HB3 1 +ATOM 259 N N . CYS A 1 19 ? 2.055 4.254 2.707 1.00 0.00 ? ? ? ? ? ? 19 CYS A N 1 +ATOM 260 C CA . CYS A 1 19 ? 2.616 5.411 3.467 1.00 0.00 ? ? ? ? ? ? 19 CYS A CA 1 +ATOM 261 C C . CYS A 1 19 ? 4.034 5.622 2.980 1.00 0.00 ? ? ? ? ? ? 19 CYS A C 1 +ATOM 262 O O . CYS A 1 19 ? 4.538 6.723 2.896 1.00 0.00 ? ? ? ? ? ? 19 CYS A O 1 +ATOM 263 C CB . CYS A 1 19 ? 2.596 4.971 4.932 1.00 0.00 ? ? ? ? ? ? 19 CYS A CB 1 +ATOM 264 S SG . CYS A 1 19 ? 2.054 6.347 5.972 1.00 0.00 ? ? ? ? ? ? 19 CYS A SG 1 +ATOM 265 H H . CYS A 1 19 ? 1.568 3.557 3.171 1.00 0.00 ? ? ? ? ? ? 19 CYS A H 1 +ATOM 266 H HA . CYS A 1 19 ? 2.020 6.299 3.324 1.00 0.00 ? ? ? ? ? ? 19 CYS A HA 1 +ATOM 267 H HB2 . CYS A 1 19 ? 1.915 4.141 5.048 1.00 0.00 ? ? ? ? ? ? 19 CYS A HB2 1 +ATOM 268 H HB3 . CYS A 1 19 ? 3.589 4.665 5.229 1.00 0.00 ? ? ? ? ? ? 19 CYS A HB3 1 +ATOM 269 N N . GLY A 1 20 ? 4.647 4.546 2.599 1.00 0.00 ? ? ? ? ? ? 20 GLY A N 1 +ATOM 270 C CA . GLY A 1 20 ? 6.015 4.617 2.036 1.00 0.00 ? ? ? ? ? ? 20 GLY A CA 1 +ATOM 271 C C . GLY A 1 20 ? 5.858 4.475 0.529 1.00 0.00 ? ? ? ? ? ? 20 GLY A C 1 +ATOM 272 O O . GLY A 1 20 ? 5.359 5.363 -0.135 1.00 0.00 ? ? ? ? ? ? 20 GLY A O 1 +ATOM 273 H H . GLY A 1 20 ? 4.177 3.680 2.643 1.00 0.00 ? ? ? ? ? ? 20 GLY A H 1 +ATOM 274 H HA2 . GLY A 1 20 ? 6.467 5.570 2.279 1.00 0.00 ? ? ? ? ? ? 20 GLY A HA2 1 +ATOM 275 H HA3 . GLY A 1 20 ? 6.618 3.808 2.416 1.00 0.00 ? ? ? ? ? ? 20 GLY A HA3 1 +ATOM 276 N N . SER A 1 21 ? 6.228 3.357 -0.017 1.00 0.00 ? ? ? ? ? ? 21 SER A N 1 +ATOM 277 C CA . SER A 1 21 ? 6.036 3.164 -1.476 1.00 0.00 ? ? ? ? ? ? 21 SER A CA 1 +ATOM 278 C C . SER A 1 21 ? 5.634 1.714 -1.757 1.00 0.00 ? ? ? ? ? ? 21 SER A C 1 +ATOM 279 O O . SER A 1 21 ? 6.328 0.794 -1.386 1.00 0.00 ? ? ? ? ? ? 21 SER A O 1 +ATOM 280 C CB . SER A 1 21 ? 7.383 3.499 -2.115 1.00 0.00 ? ? ? ? ? ? 21 SER A CB 1 +ATOM 281 O OG . SER A 1 21 ? 8.421 2.858 -1.386 1.00 0.00 ? ? ? ? ? ? 21 SER A OG 1 +ATOM 282 H H . SER A 1 21 ? 6.595 2.635 0.535 1.00 0.00 ? ? ? ? ? ? 21 SER A H 1 +ATOM 283 H HA . SER A 1 21 ? 5.271 3.838 -1.830 1.00 0.00 ? ? ? ? ? ? 21 SER A HA 1 +ATOM 284 H HB2 . SER A 1 21 ? 7.396 3.148 -3.134 1.00 0.00 ? ? ? ? ? ? 21 SER A HB2 1 +ATOM 285 H HB3 . SER A 1 21 ? 7.529 4.571 -2.103 1.00 0.00 ? ? ? ? ? ? 21 SER A HB3 1 +ATOM 286 H HG . SER A 1 21 ? 8.889 3.529 -0.884 1.00 0.00 ? ? ? ? ? ? 21 SER A HG 1 +ATOM 287 N N . CYS A 1 22 ? 4.521 1.502 -2.405 1.00 0.00 ? ? ? ? ? ? 22 CYS A N 1 +ATOM 288 C CA . CYS A 1 22 ? 4.085 0.101 -2.688 1.00 0.00 ? ? ? ? ? ? 22 CYS A CA 1 +ATOM 289 C C . CYS A 1 22 ? 4.869 -0.477 -3.866 1.00 0.00 ? ? ? ? ? ? 22 CYS A C 1 +ATOM 290 O O . CYS A 1 22 ? 4.792 0.009 -4.977 1.00 0.00 ? ? ? ? ? ? 22 CYS A O 1 +ATOM 291 C CB . CYS A 1 22 ? 2.595 0.208 -3.035 1.00 0.00 ? ? ? ? ? ? 22 CYS A CB 1 +ATOM 292 S SG . CYS A 1 22 ? 2.039 -1.313 -3.851 1.00 0.00 ? ? ? ? ? ? 22 CYS A SG 1 +ATOM 293 H H . CYS A 1 22 ? 3.969 2.257 -2.696 1.00 0.00 ? ? ? ? ? ? 22 CYS A H 1 +ATOM 294 H HA . CYS A 1 22 ? 4.214 -0.515 -1.813 1.00 0.00 ? ? ? ? ? ? 22 CYS A HA 1 +ATOM 295 H HB2 . CYS A 1 22 ? 2.025 0.355 -2.131 1.00 0.00 ? ? ? ? ? ? 22 CYS A HB2 1 +ATOM 296 H HB3 . CYS A 1 22 ? 2.442 1.048 -3.696 1.00 0.00 ? ? ? ? ? ? 22 CYS A HB3 1 +ATOM 297 N N . VAL A 1 23 ? 5.614 -1.523 -3.631 1.00 0.00 ? ? ? ? ? ? 23 VAL A N 1 +ATOM 298 C CA . VAL A 1 23 ? 6.393 -2.146 -4.738 1.00 0.00 ? ? ? ? ? ? 23 VAL A CA 1 +ATOM 299 C C . VAL A 1 23 ? 6.236 -3.663 -4.685 1.00 0.00 ? ? ? ? ? ? 23 VAL A C 1 +ATOM 300 O O . VAL A 1 23 ? 6.194 -4.263 -3.632 1.00 0.00 ? ? ? ? ? ? 23 VAL A O 1 +ATOM 301 C CB . VAL A 1 23 ? 7.859 -1.762 -4.518 1.00 0.00 ? ? ? ? ? ? 23 VAL A CB 1 +ATOM 302 C CG1 . VAL A 1 23 ? 8.546 -1.594 -5.874 1.00 0.00 ? ? ? ? ? ? 23 VAL A CG1 1 +ATOM 303 C CG2 . VAL A 1 23 ? 7.964 -0.448 -3.733 1.00 0.00 ? ? ? ? ? ? 23 VAL A CG2 1 +ATOM 304 H H . VAL A 1 23 ? 5.653 -1.903 -2.729 1.00 0.00 ? ? ? ? ? ? 23 VAL A H 1 +ATOM 305 H HA . VAL A 1 23 ? 6.051 -1.772 -5.690 1.00 0.00 ? ? ? ? ? ? 23 VAL A HA 1 +ATOM 306 H HB . VAL A 1 23 ? 8.346 -2.554 -3.970 1.00 0.00 ? ? ? ? ? ? 23 VAL A HB 1 +ATOM 307 H HG11 . VAL A 1 23 ? 8.273 -2.415 -6.520 1.00 0.00 ? ? ? ? ? ? 23 VAL A HG11 1 +ATOM 308 H HG12 . VAL A 1 23 ? 9.616 -1.584 -5.737 1.00 0.00 ? ? ? ? ? ? 23 VAL A HG12 1 +ATOM 309 H HG13 . VAL A 1 23 ? 8.231 -0.663 -6.323 1.00 0.00 ? ? ? ? ? ? 23 VAL A HG13 1 +ATOM 310 H HG21 . VAL A 1 23 ? 9.003 -0.227 -3.538 1.00 0.00 ? ? ? ? ? ? 23 VAL A HG21 1 +ATOM 311 H HG22 . VAL A 1 23 ? 7.434 -0.543 -2.797 1.00 0.00 ? ? ? ? ? ? 23 VAL A HG22 1 +ATOM 312 H HG23 . VAL A 1 23 ? 7.529 0.353 -4.314 1.00 0.00 ? ? ? ? ? ? 23 VAL A HG23 1 +ATOM 313 N N . ARG A 1 24 ? 6.152 -4.278 -5.823 1.00 0.00 ? ? ? ? ? ? 24 ARG A N 1 +ATOM 314 C CA . ARG A 1 24 ? 5.986 -5.757 -5.878 1.00 0.00 ? ? ? ? ? ? 24 ARG A CA 1 +ATOM 315 C C . ARG A 1 24 ? 4.723 -6.172 -5.135 1.00 0.00 ? ? ? ? ? ? 24 ARG A C 1 +ATOM 316 O O . ARG A 1 24 ? 4.660 -7.202 -4.493 1.00 0.00 ? ? ? ? ? ? 24 ARG A O 1 +ATOM 317 C CB . ARG A 1 24 ? 7.237 -6.338 -5.216 1.00 0.00 ? ? ? ? ? ? 24 ARG A CB 1 +ATOM 318 C CG . ARG A 1 24 ? 7.277 -7.851 -5.437 1.00 0.00 ? ? ? ? ? ? 24 ARG A CG 1 +ATOM 319 C CD . ARG A 1 24 ? 7.296 -8.149 -6.937 1.00 0.00 ? ? ? ? ? ? 24 ARG A CD 1 +ATOM 320 N NE . ARG A 1 24 ? 5.910 -8.588 -7.259 1.00 0.00 ? ? ? ? ? ? 24 ARG A NE 1 +ATOM 321 C CZ . ARG A 1 24 ? 5.619 -9.001 -8.463 1.00 0.00 ? ? ? ? ? ? 24 ARG A CZ 1 +ATOM 322 N NH1 . ARG A 1 24 ? 6.027 -10.173 -8.867 1.00 0.00 ? ? ? ? ? ? 24 ARG A NH1 1 +ATOM 323 N NH2 . ARG A 1 24 ? 4.920 -8.243 -9.260 1.00 0.00 ? ? ? ? ? ? 24 ARG A NH2 1 +ATOM 324 H H . ARG A 1 24 ? 6.196 -3.761 -6.651 1.00 0.00 ? ? ? ? ? ? 24 ARG A H 1 +ATOM 325 H HA . ARG A 1 24 ? 5.918 -6.073 -6.897 1.00 0.00 ? ? ? ? ? ? 24 ARG A HA 1 +ATOM 326 H HB2 . ARG A 1 24 ? 8.117 -5.886 -5.650 1.00 0.00 ? ? ? ? ? ? 24 ARG A HB2 1 +ATOM 327 H HB3 . ARG A 1 24 ? 7.212 -6.131 -4.156 1.00 0.00 ? ? ? ? ? ? 24 ARG A HB3 1 +ATOM 328 H HG2 . ARG A 1 24 ? 8.166 -8.260 -4.976 1.00 0.00 ? ? ? ? ? ? 24 ARG A HG2 1 +ATOM 329 H HG3 . ARG A 1 24 ? 6.401 -8.303 -4.995 1.00 0.00 ? ? ? ? ? ? 24 ARG A HG3 1 +ATOM 330 H HD2 . ARG A 1 24 ? 7.549 -7.256 -7.493 1.00 0.00 ? ? ? ? ? ? 24 ARG A HD2 1 +ATOM 331 H HD3 . ARG A 1 24 ? 7.996 -8.940 -7.156 1.00 0.00 ? ? ? ? ? ? 24 ARG A HD3 1 +ATOM 332 H HE . ARG A 1 24 ? 5.216 -8.568 -6.567 1.00 0.00 ? ? ? ? ? ? 24 ARG A HE 1 +ATOM 333 H HH11 . ARG A 1 24 ? 6.563 -10.755 -8.255 1.00 0.00 ? ? ? ? ? ? 24 ARG A HH11 1 +ATOM 334 H HH12 . ARG A 1 24 ? 5.803 -10.490 -9.789 1.00 0.00 ? ? ? ? ? ? 24 ARG A HH12 1 +ATOM 335 H HH21 . ARG A 1 24 ? 4.607 -7.345 -8.950 1.00 0.00 ? ? ? ? ? ? 24 ARG A HH21 1 +ATOM 336 H HH22 . ARG A 1 24 ? 4.696 -8.558 -10.183 1.00 0.00 ? ? ? ? ? ? 24 ARG A HH22 1 +ATOM 337 N N . GLY A 1 25 ? 3.720 -5.362 -5.233 1.00 0.00 ? ? ? ? ? ? 25 GLY A N 1 +ATOM 338 C CA . GLY A 1 25 ? 2.430 -5.662 -4.558 1.00 0.00 ? ? ? ? ? ? 25 GLY A CA 1 +ATOM 339 C C . GLY A 1 25 ? 2.683 -5.767 -3.065 1.00 0.00 ? ? ? ? ? ? 25 GLY A C 1 +ATOM 340 O O . GLY A 1 25 ? 1.999 -6.470 -2.350 1.00 0.00 ? ? ? ? ? ? 25 GLY A O 1 +ATOM 341 H H . GLY A 1 25 ? 3.822 -4.551 -5.755 1.00 0.00 ? ? ? ? ? ? 25 GLY A H 1 +ATOM 342 H HA2 . GLY A 1 25 ? 1.723 -4.868 -4.755 1.00 0.00 ? ? ? ? ? ? 25 GLY A HA2 1 +ATOM 343 H HA3 . GLY A 1 25 ? 2.036 -6.600 -4.922 1.00 0.00 ? ? ? ? ? ? 25 GLY A HA3 1 +ATOM 344 N N . LYS A 1 26 ? 3.677 -5.075 -2.593 1.00 0.00 ? ? ? ? ? ? 26 LYS A N 1 +ATOM 345 C CA . LYS A 1 26 ? 3.990 -5.138 -1.149 1.00 0.00 ? ? ? ? ? ? 26 LYS A CA 1 +ATOM 346 C C . LYS A 1 26 ? 4.383 -3.758 -0.613 1.00 0.00 ? ? ? ? ? ? 26 LYS A C 1 +ATOM 347 O O . LYS A 1 26 ? 5.380 -3.187 -1.008 1.00 0.00 ? ? ? ? ? ? 26 LYS A O 1 +ATOM 348 C CB . LYS A 1 26 ? 5.166 -6.109 -1.047 1.00 0.00 ? ? ? ? ? ? 26 LYS A CB 1 +ATOM 349 C CG . LYS A 1 26 ? 5.233 -6.690 0.367 1.00 0.00 ? ? ? ? ? ? 26 LYS A CG 1 +ATOM 350 C CD . LYS A 1 26 ? 6.671 -7.117 0.671 1.00 0.00 ? ? ? ? ? ? 26 LYS A CD 1 +ATOM 351 C CE . LYS A 1 26 ? 6.879 -7.180 2.185 1.00 0.00 ? ? ? ? ? ? 26 LYS A CE 1 +ATOM 352 N NZ . LYS A 1 26 ? 8.357 -7.172 2.372 1.00 0.00 ? ? ? ? ? ? 26 LYS A NZ 1 +ATOM 353 H H . LYS A 1 26 ? 4.215 -4.522 -3.189 1.00 0.00 ? ? ? ? ? ? 26 LYS A H 1 +ATOM 354 H HA . LYS A 1 26 ? 3.147 -5.524 -0.617 1.00 0.00 ? ? ? ? ? ? 26 LYS A HA 1 +ATOM 355 H HB2 . LYS A 1 26 ? 5.033 -6.910 -1.760 1.00 0.00 ? ? ? ? ? ? 26 LYS A HB2 1 +ATOM 356 H HB3 . LYS A 1 26 ? 6.084 -5.584 -1.261 1.00 0.00 ? ? ? ? ? ? 26 LYS A HB3 1 +ATOM 357 H HG2 . LYS A 1 26 ? 4.919 -5.941 1.080 1.00 0.00 ? ? ? ? ? ? 26 LYS A HG2 1 +ATOM 358 H HG3 . LYS A 1 26 ? 4.582 -7.549 0.434 1.00 0.00 ? ? ? ? ? ? 26 LYS A HG3 1 +ATOM 359 H HD2 . LYS A 1 26 ? 6.856 -8.090 0.239 1.00 0.00 ? ? ? ? ? ? 26 LYS A HD2 1 +ATOM 360 H HD3 . LYS A 1 26 ? 7.355 -6.398 0.245 1.00 0.00 ? ? ? ? ? ? 26 LYS A HD3 1 +ATOM 361 H HE2 . LYS A 1 26 ? 6.431 -6.318 2.661 1.00 0.00 ? ? ? ? ? ? 26 LYS A HE2 1 +ATOM 362 H HE3 . LYS A 1 26 ? 6.460 -8.091 2.585 1.00 0.00 ? ? ? ? ? ? 26 LYS A HE3 1 +ATOM 363 H HZ1 . LYS A 1 26 ? 8.611 -7.804 3.156 1.00 0.00 ? ? ? ? ? ? 26 LYS A HZ1 1 +ATOM 364 H HZ2 . LYS A 1 26 ? 8.672 -6.204 2.591 1.00 0.00 ? ? ? ? ? ? 26 LYS A HZ2 1 +ATOM 365 H HZ3 . LYS A 1 26 ? 8.820 -7.500 1.500 1.00 0.00 ? ? ? ? ? ? 26 LYS A HZ3 1 +ATOM 366 N N . CYS A 1 27 ? 3.609 -3.223 0.291 1.00 0.00 ? ? ? ? ? ? 27 CYS A N 1 +ATOM 367 C CA . CYS A 1 27 ? 3.934 -1.889 0.864 1.00 0.00 ? ? ? ? ? ? 27 CYS A CA 1 +ATOM 368 C C . CYS A 1 27 ? 5.369 -1.906 1.399 1.00 0.00 ? ? ? ? ? ? 27 CYS A C 1 +ATOM 369 O O . CYS A 1 27 ? 5.680 -2.603 2.343 1.00 0.00 ? ? ? ? ? ? 27 CYS A O 1 +ATOM 370 C CB . CYS A 1 27 ? 2.933 -1.715 2.010 1.00 0.00 ? ? ? ? ? ? 27 CYS A CB 1 +ATOM 371 S SG . CYS A 1 27 ? 2.265 -0.027 2.032 1.00 0.00 ? ? ? ? ? ? 27 CYS A SG 1 +ATOM 372 H H . CYS A 1 27 ? 2.817 -3.703 0.597 1.00 0.00 ? ? ? ? ? ? 27 CYS A H 1 +ATOM 373 H HA . CYS A 1 27 ? 3.803 -1.114 0.128 1.00 0.00 ? ? ? ? ? ? 27 CYS A HA 1 +ATOM 374 H HB2 . CYS A 1 27 ? 2.121 -2.416 1.884 1.00 0.00 ? ? ? ? ? ? 27 CYS A HB2 1 +ATOM 375 H HB3 . CYS A 1 27 ? 3.431 -1.914 2.949 1.00 0.00 ? ? ? ? ? ? 27 CYS A HB3 1 +ATOM 376 N N . SER A 1 28 ? 6.248 -1.157 0.798 1.00 0.00 ? ? ? ? ? ? 28 SER A N 1 +ATOM 377 C CA . SER A 1 28 ? 7.663 -1.139 1.270 1.00 0.00 ? ? ? ? ? ? 28 SER A CA 1 +ATOM 378 C C . SER A 1 28 ? 7.994 0.217 1.900 1.00 0.00 ? ? ? ? ? ? 28 SER A C 1 +ATOM 379 O O . SER A 1 28 ? 9.163 0.566 1.925 1.00 0.00 ? ? ? ? ? ? 28 SER A O 1 +ATOM 380 C CB . SER A 1 28 ? 8.501 -1.365 0.013 1.00 0.00 ? ? ? ? ? ? 28 SER A CB 1 +ATOM 381 O OG . SER A 1 28 ? 8.988 -2.700 0.008 1.00 0.00 ? ? ? ? ? ? 28 SER A OG 1 +ATOM 382 O OXT . SER A 1 28 ? 7.074 0.882 2.346 1.00 0.00 ? ? ? ? ? ? 28 SER A OXT 1 +ATOM 383 H H . SER A 1 28 ? 5.980 -0.613 0.034 1.00 0.00 ? ? ? ? ? ? 28 SER A H 1 +ATOM 384 H HA . SER A 1 28 ? 7.836 -1.934 1.976 1.00 0.00 ? ? ? ? ? ? 28 SER A HA 1 +ATOM 385 H HB2 . SER A 1 28 ? 7.893 -1.206 -0.862 1.00 0.00 ? ? ? ? ? ? 28 SER A HB2 1 +ATOM 386 H HB3 . SER A 1 28 ? 9.330 -0.668 0.004 1.00 0.00 ? ? ? ? ? ? 28 SER A HB3 1 +ATOM 387 H HG . SER A 1 28 ? 8.248 -3.287 0.181 1.00 0.00 ? ? ? ? ? ? 28 SER A HG 1 +ATOM 388 N N . ARG A 1 1 ? -5.103 8.098 4.711 1.00 0.00 ? ? ? ? ? ? 1 ARG A N 2 +ATOM 389 C CA . ARG A 1 1 ? -4.242 7.178 5.509 1.00 0.00 ? ? ? ? ? ? 1 ARG A CA 2 +ATOM 390 C C . ARG A 1 1 ? -3.275 6.425 4.589 1.00 0.00 ? ? ? ? ? ? 1 ARG A C 2 +ATOM 391 O O . ARG A 1 1 ? -3.177 6.706 3.411 1.00 0.00 ? ? ? ? ? ? 1 ARG A O 2 +ATOM 392 C CB . ARG A 1 1 ? -5.217 6.207 6.176 1.00 0.00 ? ? ? ? ? ? 1 ARG A CB 2 +ATOM 393 C CG . ARG A 1 1 ? -5.894 6.895 7.363 1.00 0.00 ? ? ? ? ? ? 1 ARG A CG 2 +ATOM 394 C CD . ARG A 1 1 ? -6.272 5.851 8.415 1.00 0.00 ? ? ? ? ? ? 1 ARG A CD 2 +ATOM 395 N NE . ARG A 1 1 ? -7.581 5.303 7.962 1.00 0.00 ? ? ? ? ? ? 1 ARG A NE 2 +ATOM 396 C CZ . ARG A 1 1 ? -7.669 4.684 6.816 1.00 0.00 ? ? ? ? ? ? 1 ARG A CZ 2 +ATOM 397 N NH1 . ARG A 1 1 ? -7.150 3.495 6.675 1.00 0.00 ? ? ? ? ? ? 1 ARG A NH1 2 +ATOM 398 N NH2 . ARG A 1 1 ? -8.278 5.255 5.812 1.00 0.00 ? ? ? ? ? ? 1 ARG A NH2 2 +ATOM 399 H H1 . ARG A 1 1 ? -5.842 8.499 5.323 1.00 0.00 ? ? ? ? ? ? 1 ARG A H1 2 +ATOM 400 H H2 . ARG A 1 1 ? -5.545 7.570 3.931 1.00 0.00 ? ? ? ? ? ? 1 ARG A H2 2 +ATOM 401 H H3 . ARG A 1 1 ? -4.522 8.868 4.324 1.00 0.00 ? ? ? ? ? ? 1 ARG A H3 2 +ATOM 402 H HA . ARG A 1 1 ? -3.699 7.727 6.260 1.00 0.00 ? ? ? ? ? ? 1 ARG A HA 2 +ATOM 403 H HB2 . ARG A 1 1 ? -5.965 5.901 5.462 1.00 0.00 ? ? ? ? ? ? 1 ARG A HB2 2 +ATOM 404 H HB3 . ARG A 1 1 ? -4.678 5.339 6.527 1.00 0.00 ? ? ? ? ? ? 1 ARG A HB3 2 +ATOM 405 H HG2 . ARG A 1 1 ? -5.214 7.614 7.798 1.00 0.00 ? ? ? ? ? ? 1 ARG A HG2 2 +ATOM 406 H HG3 . ARG A 1 1 ? -6.786 7.403 7.026 1.00 0.00 ? ? ? ? ? ? 1 ARG A HG3 2 +ATOM 407 H HD2 . ARG A 1 1 ? -5.526 5.070 8.451 1.00 0.00 ? ? ? ? ? ? 1 ARG A HD2 2 +ATOM 408 H HD3 . ARG A 1 1 ? -6.381 6.315 9.383 1.00 0.00 ? ? ? ? ? ? 1 ARG A HD3 2 +ATOM 409 H HE . ARG A 1 1 ? -8.377 5.406 8.525 1.00 0.00 ? ? ? ? ? ? 1 ARG A HE 2 +ATOM 410 H HH11 . ARG A 1 1 ? -6.685 3.058 7.444 1.00 0.00 ? ? ? ? ? ? 1 ARG A HH11 2 +ATOM 411 H HH12 . ARG A 1 1 ? -7.217 3.022 5.797 1.00 0.00 ? ? ? ? ? ? 1 ARG A HH12 2 +ATOM 412 H HH21 . ARG A 1 1 ? -8.676 6.166 5.920 1.00 0.00 ? ? ? ? ? ? 1 ARG A HH21 2 +ATOM 413 H HH22 . ARG A 1 1 ? -8.345 4.782 4.933 1.00 0.00 ? ? ? ? ? ? 1 ARG A HH22 2 +ATOM 414 N N . CYS A 1 2 ? -2.558 5.471 5.120 1.00 0.00 ? ? ? ? ? ? 2 CYS A N 2 +ATOM 415 C CA . CYS A 1 2 ? -1.595 4.698 4.281 1.00 0.00 ? ? ? ? ? ? 2 CYS A CA 2 +ATOM 416 C C . CYS A 1 2 ? -1.206 3.394 4.980 1.00 0.00 ? ? ? ? ? ? 2 CYS A C 2 +ATOM 417 O O . CYS A 1 2 ? -1.073 3.337 6.187 1.00 0.00 ? ? ? ? ? ? 2 CYS A O 2 +ATOM 418 C CB . CYS A 1 2 ? -0.389 5.613 4.112 1.00 0.00 ? ? ? ? ? ? 2 CYS A CB 2 +ATOM 419 S SG . CYS A 1 2 ? 0.208 6.171 5.727 1.00 0.00 ? ? ? ? ? ? 2 CYS A SG 2 +ATOM 420 H H . CYS A 1 2 ? -2.653 5.262 6.073 1.00 0.00 ? ? ? ? ? ? 2 CYS A H 2 +ATOM 421 H HA . CYS A 1 2 ? -2.015 4.482 3.314 1.00 0.00 ? ? ? ? ? ? 2 CYS A HA 2 +ATOM 422 H HB2 . CYS A 1 2 ? 0.389 5.072 3.611 1.00 0.00 ? ? ? ? ? ? 2 CYS A HB2 2 +ATOM 423 H HB3 . CYS A 1 2 ? -0.671 6.470 3.517 1.00 0.00 ? ? ? ? ? ? 2 CYS A HB3 2 +ATOM 424 N N . LEU A 1 3 ? -1.034 2.344 4.224 1.00 0.00 ? ? ? ? ? ? 3 LEU A N 2 +ATOM 425 C CA . LEU A 1 3 ? -0.667 1.033 4.832 1.00 0.00 ? ? ? ? ? ? 3 LEU A CA 2 +ATOM 426 C C . LEU A 1 3 ? 0.834 0.976 5.123 1.00 0.00 ? ? ? ? ? ? 3 LEU A C 2 +ATOM 427 O O . LEU A 1 3 ? 1.642 1.356 4.300 1.00 0.00 ? ? ? ? ? ? 3 LEU A O 2 +ATOM 428 C CB . LEU A 1 3 ? -1.046 -0.009 3.778 1.00 0.00 ? ? ? ? ? ? 3 LEU A CB 2 +ATOM 429 C CG . LEU A 1 3 ? -2.561 0.005 3.566 1.00 0.00 ? ? ? ? ? ? 3 LEU A CG 2 +ATOM 430 C CD1 . LEU A 1 3 ? -2.881 -0.437 2.137 1.00 0.00 ? ? ? ? ? ? 3 LEU A CD1 2 +ATOM 431 C CD2 . LEU A 1 3 ? -3.224 -0.953 4.557 1.00 0.00 ? ? ? ? ? ? 3 LEU A CD2 2 +ATOM 432 H H . LEU A 1 3 ? -1.155 2.417 3.255 1.00 0.00 ? ? ? ? ? ? 3 LEU A H 2 +ATOM 433 H HA . LEU A 1 3 ? -1.234 0.865 5.733 1.00 0.00 ? ? ? ? ? ? 3 LEU A HA 2 +ATOM 434 H HB2 . LEU A 1 3 ? -0.550 0.225 2.846 1.00 0.00 ? ? ? ? ? ? 3 LEU A HB2 2 +ATOM 435 H HB3 . LEU A 1 3 ? -0.741 -0.988 4.113 1.00 0.00 ? ? ? ? ? ? 3 LEU A HB3 2 +ATOM 436 H HG . LEU A 1 3 ? -2.935 1.006 3.723 1.00 0.00 ? ? ? ? ? ? 3 LEU A HG 2 +ATOM 437 H HD11 . LEU A 1 3 ? -3.941 -0.617 2.045 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD11 2 +ATOM 438 H HD12 . LEU A 1 3 ? -2.342 -1.346 1.912 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD12 2 +ATOM 439 H HD13 . LEU A 1 3 ? -2.586 0.337 1.445 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD13 2 +ATOM 440 H HD21 . LEU A 1 3 ? -2.616 -1.027 5.448 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD21 2 +ATOM 441 H HD22 . LEU A 1 3 ? -3.321 -1.929 4.106 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD22 2 +ATOM 442 H HD23 . LEU A 1 3 ? -4.203 -0.579 4.819 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD23 2 +ATOM 443 N N . PRO A 1 4 ? 1.155 0.493 6.293 1.00 0.00 ? ? ? ? ? ? 4 PRO A N 2 +ATOM 444 C CA . PRO A 1 4 ? 2.573 0.376 6.702 1.00 0.00 ? ? ? ? ? ? 4 PRO A CA 2 +ATOM 445 C C . PRO A 1 4 ? 3.226 -0.815 6.001 1.00 0.00 ? ? ? ? ? ? 4 PRO A C 2 +ATOM 446 O O . PRO A 1 4 ? 2.579 -1.796 5.693 1.00 0.00 ? ? ? ? ? ? 4 PRO A O 2 +ATOM 447 C CB . PRO A 1 4 ? 2.493 0.141 8.207 1.00 0.00 ? ? ? ? ? ? 4 PRO A CB 2 +ATOM 448 C CG . PRO A 1 4 ? 1.142 -0.459 8.440 1.00 0.00 ? ? ? ? ? ? 4 PRO A CG 2 +ATOM 449 C CD . PRO A 1 4 ? 0.236 0.018 7.332 1.00 0.00 ? ? ? ? ? ? 4 PRO A CD 2 +ATOM 450 H HA . PRO A 1 4 ? 3.110 1.287 6.495 1.00 0.00 ? ? ? ? ? ? 4 PRO A HA 2 +ATOM 451 H HB2 . PRO A 1 4 ? 3.271 -0.543 8.519 1.00 0.00 ? ? ? ? ? ? 4 PRO A HB2 2 +ATOM 452 H HB3 . PRO A 1 4 ? 2.579 1.077 8.739 1.00 0.00 ? ? ? ? ? ? 4 PRO A HB3 2 +ATOM 453 H HG2 . PRO A 1 4 ? 1.212 -1.538 8.422 1.00 0.00 ? ? ? ? ? ? 4 PRO A HG2 2 +ATOM 454 H HG3 . PRO A 1 4 ? 0.753 -0.131 9.392 1.00 0.00 ? ? ? ? ? ? 4 PRO A HG3 2 +ATOM 455 H HD2 . PRO A 1 4 ? -0.367 -0.800 6.962 1.00 0.00 ? ? ? ? ? ? 4 PRO A HD2 2 +ATOM 456 H HD3 . PRO A 1 4 ? -0.388 0.828 7.675 1.00 0.00 ? ? ? ? ? ? 4 PRO A HD3 2 +ATOM 457 N N . SER A 1 5 ? 4.501 -0.734 5.746 1.00 0.00 ? ? ? ? ? ? 5 SER A N 2 +ATOM 458 C CA . SER A 1 5 ? 5.201 -1.857 5.064 1.00 0.00 ? ? ? ? ? ? 5 SER A CA 2 +ATOM 459 C C . SER A 1 5 ? 4.711 -3.205 5.600 1.00 0.00 ? ? ? ? ? ? 5 SER A C 2 +ATOM 460 O O . SER A 1 5 ? 4.199 -3.299 6.698 1.00 0.00 ? ? ? ? ? ? 5 SER A O 2 +ATOM 461 C CB . SER A 1 5 ? 6.678 -1.658 5.395 1.00 0.00 ? ? ? ? ? ? 5 SER A CB 2 +ATOM 462 O OG . SER A 1 5 ? 6.904 -1.991 6.758 1.00 0.00 ? ? ? ? ? ? 5 SER A OG 2 +ATOM 463 H H . SER A 1 5 ? 5.000 0.069 5.998 1.00 0.00 ? ? ? ? ? ? 5 SER A H 2 +ATOM 464 H HA . SER A 1 5 ? 5.051 -1.798 4.001 1.00 0.00 ? ? ? ? ? ? 5 SER A HA 2 +ATOM 465 H HB2 . SER A 1 5 ? 7.279 -2.296 4.770 1.00 0.00 ? ? ? ? ? ? 5 SER A HB2 2 +ATOM 466 H HB3 . SER A 1 5 ? 6.948 -0.625 5.218 1.00 0.00 ? ? ? ? ? ? 5 SER A HB3 2 +ATOM 467 H HG . SER A 1 5 ? 7.755 -2.432 6.818 1.00 0.00 ? ? ? ? ? ? 5 SER A HG 2 +ATOM 468 N N . GLY A 1 6 ? 4.866 -4.249 4.833 1.00 0.00 ? ? ? ? ? ? 6 GLY A N 2 +ATOM 469 C CA . GLY A 1 6 ? 4.411 -5.590 5.297 1.00 0.00 ? ? ? ? ? ? 6 GLY A CA 2 +ATOM 470 C C . GLY A 1 6 ? 2.942 -5.787 4.924 1.00 0.00 ? ? ? ? ? ? 6 GLY A C 2 +ATOM 471 O O . GLY A 1 6 ? 2.253 -6.615 5.488 1.00 0.00 ? ? ? ? ? ? 6 GLY A O 2 +ATOM 472 H H . GLY A 1 6 ? 5.283 -4.152 3.951 1.00 0.00 ? ? ? ? ? ? 6 GLY A H 2 +ATOM 473 H HA2 . GLY A 1 6 ? 5.010 -6.355 4.825 1.00 0.00 ? ? ? ? ? ? 6 GLY A HA2 2 +ATOM 474 H HA3 . GLY A 1 6 ? 4.519 -5.656 6.368 1.00 0.00 ? ? ? ? ? ? 6 GLY A HA3 2 +ATOM 475 N N . LYS A 1 7 ? 2.458 -5.034 3.977 1.00 0.00 ? ? ? ? ? ? 7 LYS A N 2 +ATOM 476 C CA . LYS A 1 7 ? 1.032 -5.173 3.561 1.00 0.00 ? ? ? ? ? ? 7 LYS A CA 2 +ATOM 477 C C . LYS A 1 7 ? 0.919 -5.023 2.051 1.00 0.00 ? ? ? ? ? ? 7 LYS A C 2 +ATOM 478 O O . LYS A 1 7 ? 1.903 -4.957 1.350 1.00 0.00 ? ? ? ? ? ? 7 LYS A O 2 +ATOM 479 C CB . LYS A 1 7 ? 0.299 -4.030 4.264 1.00 0.00 ? ? ? ? ? ? 7 LYS A CB 2 +ATOM 480 C CG . LYS A 1 7 ? 0.138 -4.362 5.749 1.00 0.00 ? ? ? ? ? ? 7 LYS A CG 2 +ATOM 481 C CD . LYS A 1 7 ? -1.319 -4.734 6.033 1.00 0.00 ? ? ? ? ? ? 7 LYS A CD 2 +ATOM 482 C CE . LYS A 1 7 ? -2.209 -3.504 5.838 1.00 0.00 ? ? ? ? ? ? 7 LYS A CE 2 +ATOM 483 N NZ . LYS A 1 7 ? -3.573 -4.051 5.597 1.00 0.00 ? ? ? ? ? ? 7 LYS A NZ 2 +ATOM 484 H H . LYS A 1 7 ? 3.035 -4.372 3.535 1.00 0.00 ? ? ? ? ? ? 7 LYS A H 2 +ATOM 485 H HA . LYS A 1 7 ? 0.625 -6.119 3.873 1.00 0.00 ? ? ? ? ? ? 7 LYS A HA 2 +ATOM 486 H HB2 . LYS A 1 7 ? 0.869 -3.117 4.159 1.00 0.00 ? ? ? ? ? ? 7 LYS A HB2 2 +ATOM 487 H HB3 . LYS A 1 7 ? -0.675 -3.900 3.819 1.00 0.00 ? ? ? ? ? ? 7 LYS A HB3 2 +ATOM 488 H HG2 . LYS A 1 7 ? 0.780 -5.192 6.004 1.00 0.00 ? ? ? ? ? ? 7 LYS A HG2 2 +ATOM 489 H HG3 . LYS A 1 7 ? 0.410 -3.501 6.342 1.00 0.00 ? ? ? ? ? ? 7 LYS A HG3 2 +ATOM 490 H HD2 . LYS A 1 7 ? -1.629 -5.516 5.355 1.00 0.00 ? ? ? ? ? ? 7 LYS A HD2 2 +ATOM 491 H HD3 . LYS A 1 7 ? -1.409 -5.082 7.051 1.00 0.00 ? ? ? ? ? ? 7 LYS A HD3 2 +ATOM 492 H HE2 . LYS A 1 7 ? -2.199 -2.889 6.728 1.00 0.00 ? ? ? ? ? ? 7 LYS A HE2 2 +ATOM 493 H HE3 . LYS A 1 7 ? -1.883 -2.935 4.982 1.00 0.00 ? ? ? ? ? ? 7 LYS A HE3 2 +ATOM 494 H HZ1 . LYS A 1 7 ? -3.804 -4.746 6.334 1.00 0.00 ? ? ? ? ? ? 7 LYS A HZ1 2 +ATOM 495 H HZ2 . LYS A 1 7 ? -3.601 -4.512 4.663 1.00 0.00 ? ? ? ? ? ? 7 LYS A HZ2 2 +ATOM 496 H HZ3 . LYS A 1 7 ? -4.268 -3.279 5.625 1.00 0.00 ? ? ? ? ? ? 7 LYS A HZ3 2 +ATOM 497 N N . ALA A 1 8 ? -0.276 -4.963 1.549 1.00 0.00 ? ? ? ? ? ? 8 ALA A N 2 +ATOM 498 C CA . ALA A 1 8 ? -0.453 -4.800 0.079 1.00 0.00 ? ? ? ? ? ? 8 ALA A CA 2 +ATOM 499 C C . ALA A 1 8 ? -0.179 -3.342 -0.297 1.00 0.00 ? ? ? ? ? ? 8 ALA A C 2 +ATOM 500 O O . ALA A 1 8 ? -0.103 -2.481 0.556 1.00 0.00 ? ? ? ? ? ? 8 ALA A O 2 +ATOM 501 C CB . ALA A 1 8 ? -1.914 -5.166 -0.192 1.00 0.00 ? ? ? ? ? ? 8 ALA A CB 2 +ATOM 502 H H . ALA A 1 8 ? -1.054 -5.019 2.141 1.00 0.00 ? ? ? ? ? ? 8 ALA A H 2 +ATOM 503 H HA . ALA A 1 8 ? 0.207 -5.461 -0.461 1.00 0.00 ? ? ? ? ? ? 8 ALA A HA 2 +ATOM 504 H HB1 . ALA A 1 8 ? -2.083 -5.208 -1.258 1.00 0.00 ? ? ? ? ? ? 8 ALA A HB1 2 +ATOM 505 H HB2 . ALA A 1 8 ? -2.559 -4.420 0.246 1.00 0.00 ? ? ? ? ? ? 8 ALA A HB2 2 +ATOM 506 H HB3 . ALA A 1 8 ? -2.130 -6.130 0.246 1.00 0.00 ? ? ? ? ? ? 8 ALA A HB3 2 +ATOM 507 N N . CYS A 1 9 ? -0.018 -3.049 -1.557 1.00 0.00 ? ? ? ? ? ? 9 CYS A N 2 +ATOM 508 C CA . CYS A 1 9 ? 0.262 -1.637 -1.946 1.00 0.00 ? ? ? ? ? ? 9 CYS A CA 2 +ATOM 509 C C . CYS A 1 9 ? -0.347 -1.311 -3.313 1.00 0.00 ? ? ? ? ? ? 9 CYS A C 2 +ATOM 510 O O . CYS A 1 9 ? 0.288 -0.701 -4.150 1.00 0.00 ? ? ? ? ? ? 9 CYS A O 2 +ATOM 511 C CB . CYS A 1 9 ? 1.785 -1.549 -2.006 1.00 0.00 ? ? ? ? ? ? 9 CYS A CB 2 +ATOM 512 S SG . CYS A 1 9 ? 2.422 -2.901 -3.026 1.00 0.00 ? ? ? ? ? ? 9 CYS A SG 2 +ATOM 513 H H . CYS A 1 9 ? -0.072 -3.751 -2.239 1.00 0.00 ? ? ? ? ? ? 9 CYS A H 2 +ATOM 514 H HA . CYS A 1 9 ? -0.114 -0.960 -1.196 1.00 0.00 ? ? ? ? ? ? 9 CYS A HA 2 +ATOM 515 H HB2 . CYS A 1 9 ? 2.074 -0.602 -2.439 1.00 0.00 ? ? ? ? ? ? 9 CYS A HB2 2 +ATOM 516 H HB3 . CYS A 1 9 ? 2.189 -1.629 -1.009 1.00 0.00 ? ? ? ? ? ? 9 CYS A HB3 2 +ATOM 517 N N . ALA A 1 10 ? -1.571 -1.697 -3.544 1.00 0.00 ? ? ? ? ? ? 10 ALA A N 2 +ATOM 518 C CA . ALA A 1 10 ? -2.207 -1.388 -4.857 1.00 0.00 ? ? ? ? ? ? 10 ALA A CA 2 +ATOM 519 C C . ALA A 1 10 ? -3.193 -0.233 -4.696 1.00 0.00 ? ? ? ? ? ? 10 ALA A C 2 +ATOM 520 O O . ALA A 1 10 ? -4.377 -0.376 -4.921 1.00 0.00 ? ? ? ? ? ? 10 ALA A O 2 +ATOM 521 C CB . ALA A 1 10 ? -2.932 -2.669 -5.269 1.00 0.00 ? ? ? ? ? ? 10 ALA A CB 2 +ATOM 522 H H . ALA A 1 10 ? -2.073 -2.180 -2.856 1.00 0.00 ? ? ? ? ? ? 10 ALA A H 2 +ATOM 523 H HA . ALA A 1 10 ? -1.454 -1.134 -5.586 1.00 0.00 ? ? ? ? ? ? 10 ALA A HA 2 +ATOM 524 H HB1 . ALA A 1 10 ? -3.980 -2.458 -5.416 1.00 0.00 ? ? ? ? ? ? 10 ALA A HB1 2 +ATOM 525 H HB2 . ALA A 1 10 ? -2.821 -3.411 -4.492 1.00 0.00 ? ? ? ? ? ? 10 ALA A HB2 2 +ATOM 526 H HB3 . ALA A 1 10 ? -2.507 -3.045 -6.188 1.00 0.00 ? ? ? ? ? ? 10 ALA A HB3 2 +ATOM 527 N N . GLY A 1 11 ? -2.704 0.909 -4.303 1.00 0.00 ? ? ? ? ? ? 11 GLY A N 2 +ATOM 528 C CA . GLY A 1 11 ? -3.595 2.089 -4.112 1.00 0.00 ? ? ? ? ? ? 11 GLY A CA 2 +ATOM 529 C C . GLY A 1 11 ? -4.386 2.362 -5.392 1.00 0.00 ? ? ? ? ? ? 11 GLY A C 2 +ATOM 530 O O . GLY A 1 11 ? -5.392 3.044 -5.374 1.00 0.00 ? ? ? ? ? ? 11 GLY A O 2 +ATOM 531 H H . GLY A 1 11 ? -1.744 0.987 -4.131 1.00 0.00 ? ? ? ? ? ? 11 GLY A H 2 +ATOM 532 H HA2 . GLY A 1 11 ? -4.281 1.891 -3.301 1.00 0.00 ? ? ? ? ? ? 11 GLY A HA2 2 +ATOM 533 H HA3 . GLY A 1 11 ? -2.997 2.955 -3.871 1.00 0.00 ? ? ? ? ? ? 11 GLY A HA3 2 +ATOM 534 N N . VAL A 1 12 ? -3.947 1.836 -6.502 1.00 0.00 ? ? ? ? ? ? 12 VAL A N 2 +ATOM 535 C CA . VAL A 1 12 ? -4.687 2.068 -7.775 1.00 0.00 ? ? ? ? ? ? 12 VAL A CA 2 +ATOM 536 C C . VAL A 1 12 ? -6.147 1.666 -7.595 1.00 0.00 ? ? ? ? ? ? 12 VAL A C 2 +ATOM 537 O O . VAL A 1 12 ? -7.056 2.330 -8.055 1.00 0.00 ? ? ? ? ? ? 12 VAL A O 2 +ATOM 538 C CB . VAL A 1 12 ? -4.003 1.165 -8.800 1.00 0.00 ? ? ? ? ? ? 12 VAL A CB 2 +ATOM 539 C CG1 . VAL A 1 12 ? -2.558 1.627 -9.001 1.00 0.00 ? ? ? ? ? ? 12 VAL A CG1 2 +ATOM 540 C CG2 . VAL A 1 12 ? -4.013 -0.280 -8.293 1.00 0.00 ? ? ? ? ? ? 12 VAL A CG2 2 +ATOM 541 H H . VAL A 1 12 ? -3.138 1.285 -6.498 1.00 0.00 ? ? ? ? ? ? 12 VAL A H 2 +ATOM 542 H HA . VAL A 1 12 ? -4.610 3.100 -8.077 1.00 0.00 ? ? ? ? ? ? 12 VAL A HA 2 +ATOM 543 H HB . VAL A 1 12 ? -4.534 1.223 -9.738 1.00 0.00 ? ? ? ? ? ? 12 VAL A HB 2 +ATOM 544 H HG11 . VAL A 1 12 ? -2.511 2.304 -9.841 1.00 0.00 ? ? ? ? ? ? 12 VAL A HG11 2 +ATOM 545 H HG12 . VAL A 1 12 ? -1.930 0.770 -9.192 1.00 0.00 ? ? ? ? ? ? 12 VAL A HG12 2 +ATOM 546 H HG13 . VAL A 1 12 ? -2.217 2.134 -8.111 1.00 0.00 ? ? ? ? ? ? 12 VAL A HG13 2 +ATOM 547 H HG21 . VAL A 1 12 ? -3.399 -0.891 -8.938 1.00 0.00 ? ? ? ? ? ? 12 VAL A HG21 2 +ATOM 548 H HG22 . VAL A 1 12 ? -5.024 -0.657 -8.298 1.00 0.00 ? ? ? ? ? ? 12 VAL A HG22 2 +ATOM 549 H HG23 . VAL A 1 12 ? -3.621 -0.313 -7.288 1.00 0.00 ? ? ? ? ? ? 12 VAL A HG23 2 +ATOM 550 N N . THR A 1 13 ? -6.369 0.582 -6.917 1.00 0.00 ? ? ? ? ? ? 13 THR A N 2 +ATOM 551 C CA . THR A 1 13 ? -7.761 0.109 -6.677 1.00 0.00 ? ? ? ? ? ? 13 THR A CA 2 +ATOM 552 C C . THR A 1 13 ? -8.041 0.068 -5.171 1.00 0.00 ? ? ? ? ? ? 13 THR A C 2 +ATOM 553 O O . THR A 1 13 ? -9.050 -0.445 -4.729 1.00 0.00 ? ? ? ? ? ? 13 THR A O 2 +ATOM 554 C CB . THR A 1 13 ? -7.808 -1.297 -7.275 1.00 0.00 ? ? ? ? ? ? 13 THR A CB 2 +ATOM 555 O OG1 . THR A 1 13 ? -9.122 -1.819 -7.145 1.00 0.00 ? ? ? ? ? ? 13 THR A OG1 2 +ATOM 556 C CG2 . THR A 1 13 ? -6.818 -2.203 -6.538 1.00 0.00 ? ? ? ? ? ? 13 THR A CG2 2 +ATOM 557 H H . THR A 1 13 ? -5.614 0.077 -6.557 1.00 0.00 ? ? ? ? ? ? 13 THR A H 2 +ATOM 558 H HA . THR A 1 13 ? -8.469 0.750 -7.178 1.00 0.00 ? ? ? ? ? ? 13 THR A HA 2 +ATOM 559 H HB . THR A 1 13 ? -7.539 -1.253 -8.319 1.00 0.00 ? ? ? ? ? ? 13 THR A HB 2 +ATOM 560 H HG1 . THR A 1 13 ? -9.064 -2.777 -7.163 1.00 0.00 ? ? ? ? ? ? 13 THR A HG1 2 +ATOM 561 H HG21 . THR A 1 13 ? -6.764 -3.158 -7.039 1.00 0.00 ? ? ? ? ? ? 13 THR A HG21 2 +ATOM 562 H HG22 . THR A 1 13 ? -7.152 -2.349 -5.521 1.00 0.00 ? ? ? ? ? ? 13 THR A HG22 2 +ATOM 563 H HG23 . THR A 1 13 ? -5.842 -1.744 -6.533 1.00 0.00 ? ? ? ? ? ? 13 THR A HG23 2 +ATOM 564 N N . GLN A 1 14 ? -7.150 0.605 -4.382 1.00 0.00 ? ? ? ? ? ? 14 GLN A N 2 +ATOM 565 C CA . GLN A 1 14 ? -7.351 0.602 -2.904 1.00 0.00 ? ? ? ? ? ? 14 GLN A CA 2 +ATOM 566 C C . GLN A 1 14 ? -7.760 1.997 -2.424 1.00 0.00 ? ? ? ? ? ? 14 GLN A C 2 +ATOM 567 O O . GLN A 1 14 ? -7.561 2.982 -3.107 1.00 0.00 ? ? ? ? ? ? 14 GLN A O 2 +ATOM 568 C CB . GLN A 1 14 ? -5.987 0.234 -2.321 1.00 0.00 ? ? ? ? ? ? 14 GLN A CB 2 +ATOM 569 C CG . GLN A 1 14 ? -6.099 -1.045 -1.492 1.00 0.00 ? ? ? ? ? ? 14 GLN A CG 2 +ATOM 570 C CD . GLN A 1 14 ? -4.841 -1.203 -0.633 1.00 0.00 ? ? ? ? ? ? 14 GLN A CD 2 +ATOM 571 O OE1 . GLN A 1 14 ? -4.866 -1.870 0.382 1.00 0.00 ? ? ? ? ? ? 14 GLN A OE1 2 +ATOM 572 N NE2 . GLN A 1 14 ? -3.734 -0.610 -0.999 1.00 0.00 ? ? ? ? ? ? 14 GLN A NE2 2 +ATOM 573 H H . GLN A 1 14 ? -6.343 1.013 -4.763 1.00 0.00 ? ? ? ? ? ? 14 GLN A H 2 +ATOM 574 H HA . GLN A 1 14 ? -8.088 -0.132 -2.619 1.00 0.00 ? ? ? ? ? ? 14 GLN A HA 2 +ATOM 575 H HB2 . GLN A 1 14 ? -5.284 0.079 -3.124 1.00 0.00 ? ? ? ? ? ? 14 GLN A HB2 2 +ATOM 576 H HB3 . GLN A 1 14 ? -5.637 1.038 -1.690 1.00 0.00 ? ? ? ? ? ? 14 GLN A HB3 2 +ATOM 577 H HG2 . GLN A 1 14 ? -6.969 -0.985 -0.853 1.00 0.00 ? ? ? ? ? ? 14 GLN A HG2 2 +ATOM 578 H HG3 . GLN A 1 14 ? -6.192 -1.895 -2.151 1.00 0.00 ? ? ? ? ? ? 14 GLN A HG3 2 +ATOM 579 H HE21 . GLN A 1 14 ? -3.713 -0.071 -1.817 1.00 0.00 ? ? ? ? ? ? 14 GLN A HE21 2 +ATOM 580 H HE22 . GLN A 1 14 ? -2.923 -0.705 -0.454 1.00 0.00 ? ? ? ? ? ? 14 GLN A HE22 2 +ATOM 581 N N . LYS A 1 15 ? -8.313 2.090 -1.247 1.00 0.00 ? ? ? ? ? ? 15 LYS A N 2 +ATOM 582 C CA . LYS A 1 15 ? -8.714 3.423 -0.719 1.00 0.00 ? ? ? ? ? ? 15 LYS A CA 2 +ATOM 583 C C . LYS A 1 15 ? -7.515 4.073 -0.022 1.00 0.00 ? ? ? ? ? ? 15 LYS A C 2 +ATOM 584 O O . LYS A 1 15 ? -7.497 5.261 0.230 1.00 0.00 ? ? ? ? ? ? 15 LYS A O 2 +ATOM 585 C CB . LYS A 1 15 ? -9.832 3.138 0.284 1.00 0.00 ? ? ? ? ? ? 15 LYS A CB 2 +ATOM 586 C CG . LYS A 1 15 ? -9.266 2.351 1.467 1.00 0.00 ? ? ? ? ? ? 15 LYS A CG 2 +ATOM 587 C CD . LYS A 1 15 ? -9.979 1.002 1.571 1.00 0.00 ? ? ? ? ? ? 15 LYS A CD 2 +ATOM 588 C CE . LYS A 1 15 ? -10.971 1.039 2.734 1.00 0.00 ? ? ? ? ? ? 15 LYS A CE 2 +ATOM 589 N NZ . LYS A 1 15 ? -12.311 1.133 2.092 1.00 0.00 ? ? ? ? ? ? 15 LYS A NZ 2 +ATOM 590 H H . LYS A 1 15 ? -8.454 1.285 -0.706 1.00 0.00 ? ? ? ? ? ? 15 LYS A H 2 +ATOM 591 H HA . LYS A 1 15 ? -9.079 4.053 -1.514 1.00 0.00 ? ? ? ? ? ? 15 LYS A HA 2 +ATOM 592 H HB2 . LYS A 1 15 ? -10.247 4.071 0.636 1.00 0.00 ? ? ? ? ? ? 15 LYS A HB2 2 +ATOM 593 H HB3 . LYS A 1 15 ? -10.605 2.557 -0.195 1.00 0.00 ? ? ? ? ? ? 15 LYS A HB3 2 +ATOM 594 H HG2 . LYS A 1 15 ? -8.208 2.189 1.320 1.00 0.00 ? ? ? ? ? ? 15 LYS A HG2 2 +ATOM 595 H HG3 . LYS A 1 15 ? -9.422 2.908 2.378 1.00 0.00 ? ? ? ? ? ? 15 LYS A HG3 2 +ATOM 596 H HD2 . LYS A 1 15 ? -10.508 0.803 0.651 1.00 0.00 ? ? ? ? ? ? 15 LYS A HD2 2 +ATOM 597 H HD3 . LYS A 1 15 ? -9.252 0.223 1.745 1.00 0.00 ? ? ? ? ? ? 15 LYS A HD3 2 +ATOM 598 H HE2 . LYS A 1 15 ? -10.895 0.134 3.322 1.00 0.00 ? ? ? ? ? ? 15 LYS A HE2 2 +ATOM 599 H HE3 . LYS A 1 15 ? -10.795 1.907 3.351 1.00 0.00 ? ? ? ? ? ? 15 LYS A HE3 2 +ATOM 600 H HZ1 . LYS A 1 15 ? -12.546 2.133 1.927 1.00 0.00 ? ? ? ? ? ? 15 LYS A HZ1 2 +ATOM 601 H HZ2 . LYS A 1 15 ? -13.025 0.707 2.717 1.00 0.00 ? ? ? ? ? ? 15 LYS A HZ2 2 +ATOM 602 H HZ3 . LYS A 1 15 ? -12.297 0.628 1.185 1.00 0.00 ? ? ? ? ? ? 15 LYS A HZ3 2 +ATOM 603 N N . ILE A 1 16 ? -6.511 3.295 0.283 1.00 0.00 ? ? ? ? ? ? 16 ILE A N 2 +ATOM 604 C CA . ILE A 1 16 ? -5.304 3.852 0.959 1.00 0.00 ? ? ? ? ? ? 16 ILE A CA 2 +ATOM 605 C C . ILE A 1 16 ? -4.040 3.211 0.373 1.00 0.00 ? ? ? ? ? ? 16 ILE A C 2 +ATOM 606 O O . ILE A 1 16 ? -3.855 2.013 0.460 1.00 0.00 ? ? ? ? ? ? 16 ILE A O 2 +ATOM 607 C CB . ILE A 1 16 ? -5.472 3.480 2.431 1.00 0.00 ? ? ? ? ? ? 16 ILE A CB 2 +ATOM 608 C CG1 . ILE A 1 16 ? -6.768 4.094 2.963 1.00 0.00 ? ? ? ? ? ? 16 ILE A CG1 2 +ATOM 609 C CG2 . ILE A 1 16 ? -4.289 4.021 3.234 1.00 0.00 ? ? ? ? ? ? 16 ILE A CG2 2 +ATOM 610 C CD1 . ILE A 1 16 ? -6.704 5.616 2.828 1.00 0.00 ? ? ? ? ? ? 16 ILE A CD1 2 +ATOM 611 H H . ILE A 1 16 ? -6.551 2.341 0.065 1.00 0.00 ? ? ? ? ? ? 16 ILE A H 2 +ATOM 612 H HA . ILE A 1 16 ? -5.274 4.924 0.849 1.00 0.00 ? ? ? ? ? ? 16 ILE A HA 2 +ATOM 613 H HB . ILE A 1 16 ? -5.512 2.405 2.530 1.00 0.00 ? ? ? ? ? ? 16 ILE A HB 2 +ATOM 614 H HG12 . ILE A 1 16 ? -7.605 3.715 2.394 1.00 0.00 ? ? ? ? ? ? 16 ILE A HG12 2 +ATOM 615 H HG13 . ILE A 1 16 ? -6.892 3.831 4.003 1.00 0.00 ? ? ? ? ? ? 16 ILE A HG13 2 +ATOM 616 H HG21 . ILE A 1 16 ? -3.628 3.208 3.496 1.00 0.00 ? ? ? ? ? ? 16 ILE A HG21 2 +ATOM 617 H HG22 . ILE A 1 16 ? -4.651 4.495 4.135 1.00 0.00 ? ? ? ? ? ? 16 ILE A HG22 2 +ATOM 618 H HG23 . ILE A 1 16 ? -3.751 4.745 2.639 1.00 0.00 ? ? ? ? ? ? 16 ILE A HG23 2 +ATOM 619 H HD11 . ILE A 1 16 ? -5.769 5.896 2.367 1.00 0.00 ? ? ? ? ? ? 16 ILE A HD11 2 +ATOM 620 H HD12 . ILE A 1 16 ? -6.774 6.069 3.805 1.00 0.00 ? ? ? ? ? ? 16 ILE A HD12 2 +ATOM 621 H HD13 . ILE A 1 16 ? -7.524 5.958 2.214 1.00 0.00 ? ? ? ? ? ? 16 ILE A HD13 2 +ATOM 622 N N . PRO A 1 17 ? -3.216 4.034 -0.220 1.00 0.00 ? ? ? ? ? ? 17 PRO A N 2 +ATOM 623 C CA . PRO A 1 17 ? -1.963 3.546 -0.848 1.00 0.00 ? ? ? ? ? ? 17 PRO A CA 2 +ATOM 624 C C . PRO A 1 17 ? -0.891 3.255 0.207 1.00 0.00 ? ? ? ? ? ? 17 PRO A C 2 +ATOM 625 O O . PRO A 1 17 ? -1.036 3.586 1.368 1.00 0.00 ? ? ? ? ? ? 17 PRO A O 2 +ATOM 626 C CB . PRO A 1 17 ? -1.536 4.709 -1.738 1.00 0.00 ? ? ? ? ? ? 17 PRO A CB 2 +ATOM 627 C CG . PRO A 1 17 ? -2.150 5.927 -1.119 1.00 0.00 ? ? ? ? ? ? 17 PRO A CG 2 +ATOM 628 C CD . PRO A 1 17 ? -3.375 5.485 -0.359 1.00 0.00 ? ? ? ? ? ? 17 PRO A CD 2 +ATOM 629 H HA . PRO A 1 17 ? -2.153 2.673 -1.451 1.00 0.00 ? ? ? ? ? ? 17 PRO A HA 2 +ATOM 630 H HB2 . PRO A 1 17 ? -0.459 4.793 -1.751 1.00 0.00 ? ? ? ? ? ? 17 PRO A HB2 2 +ATOM 631 H HB3 . PRO A 1 17 ? -1.916 4.575 -2.739 1.00 0.00 ? ? ? ? ? ? 17 PRO A HB3 2 +ATOM 632 H HG2 . PRO A 1 17 ? -1.444 6.389 -0.444 1.00 0.00 ? ? ? ? ? ? 17 PRO A HG2 2 +ATOM 633 H HG3 . PRO A 1 17 ? -2.436 6.627 -1.889 1.00 0.00 ? ? ? ? ? ? 17 PRO A HG3 2 +ATOM 634 H HD2 . PRO A 1 17 ? -3.406 5.959 0.613 1.00 0.00 ? ? ? ? ? ? 17 PRO A HD2 2 +ATOM 635 H HD3 . PRO A 1 17 ? -4.270 5.709 -0.918 1.00 0.00 ? ? ? ? ? ? 17 PRO A HD3 2 +ATOM 636 N N . CYS A 1 18 ? 0.189 2.638 -0.196 1.00 0.00 ? ? ? ? ? ? 18 CYS A N 2 +ATOM 637 C CA . CYS A 1 18 ? 1.284 2.324 0.771 1.00 0.00 ? ? ? ? ? ? 18 CYS A CA 2 +ATOM 638 C C . CYS A 1 18 ? 1.975 3.616 1.223 1.00 0.00 ? ? ? ? ? ? 18 CYS A C 2 +ATOM 639 O O . CYS A 1 18 ? 2.549 4.345 0.436 1.00 0.00 ? ? ? ? ? ? 18 CYS A O 2 +ATOM 640 C CB . CYS A 1 18 ? 2.239 1.411 -0.009 1.00 0.00 ? ? ? ? ? ? 18 CYS A CB 2 +ATOM 641 S SG . CYS A 1 18 ? 3.874 1.390 0.772 1.00 0.00 ? ? ? ? ? ? 18 CYS A SG 2 +ATOM 642 H H . CYS A 1 18 ? 0.282 2.384 -1.137 1.00 0.00 ? ? ? ? ? ? 18 CYS A H 2 +ATOM 643 H HA . CYS A 1 18 ? 0.893 1.797 1.625 1.00 0.00 ? ? ? ? ? ? 18 CYS A HA 2 +ATOM 644 H HB2 . CYS A 1 18 ? 1.840 0.407 -0.025 1.00 0.00 ? ? ? ? ? ? 18 CYS A HB2 2 +ATOM 645 H HB3 . CYS A 1 18 ? 2.331 1.773 -1.023 1.00 0.00 ? ? ? ? ? ? 18 CYS A HB3 2 +ATOM 646 N N . CYS A 1 19 ? 1.920 3.889 2.496 1.00 0.00 ? ? ? ? ? ? 19 CYS A N 2 +ATOM 647 C CA . CYS A 1 19 ? 2.563 5.117 3.048 1.00 0.00 ? ? ? ? ? ? 19 CYS A CA 2 +ATOM 648 C C . CYS A 1 19 ? 3.939 5.230 2.436 1.00 0.00 ? ? ? ? ? ? 19 CYS A C 2 +ATOM 649 O O . CYS A 1 19 ? 4.435 6.301 2.146 1.00 0.00 ? ? ? ? ? ? 19 CYS A O 2 +ATOM 650 C CB . CYS A 1 19 ? 2.654 4.867 4.555 1.00 0.00 ? ? ? ? ? ? 19 CYS A CB 2 +ATOM 651 S SG . CYS A 1 19 ? 2.199 6.370 5.453 1.00 0.00 ? ? ? ? ? ? 19 CYS A SG 2 +ATOM 652 H H . CYS A 1 19 ? 1.463 3.278 3.086 1.00 0.00 ? ? ? ? ? ? 19 CYS A H 2 +ATOM 653 H HA . CYS A 1 19 ? 1.969 5.993 2.842 1.00 0.00 ? ? ? ? ? ? 19 CYS A HA 2 +ATOM 654 H HB2 . CYS A 1 19 ? 1.979 4.068 4.828 1.00 0.00 ? ? ? ? ? ? 19 CYS A HB2 2 +ATOM 655 H HB3 . CYS A 1 19 ? 3.664 4.586 4.812 1.00 0.00 ? ? ? ? ? ? 19 CYS A HB3 2 +ATOM 656 N N . GLY A 1 20 ? 4.530 4.106 2.198 1.00 0.00 ? ? ? ? ? ? 20 GLY A N 2 +ATOM 657 C CA . GLY A 1 20 ? 5.861 4.087 1.549 1.00 0.00 ? ? ? ? ? ? 20 GLY A CA 2 +ATOM 658 C C . GLY A 1 20 ? 5.608 3.914 0.061 1.00 0.00 ? ? ? ? ? ? 20 GLY A C 2 +ATOM 659 O O . GLY A 1 20 ? 5.045 4.776 -0.583 1.00 0.00 ? ? ? ? ? ? 20 GLY A O 2 +ATOM 660 H H . GLY A 1 20 ? 4.068 3.261 2.415 1.00 0.00 ? ? ? ? ? ? 20 GLY A H 2 +ATOM 661 H HA2 . GLY A 1 20 ? 6.376 5.021 1.734 1.00 0.00 ? ? ? ? ? ? 20 GLY A HA2 2 +ATOM 662 H HA3 . GLY A 1 20 ? 6.444 3.259 1.917 1.00 0.00 ? ? ? ? ? ? 20 GLY A HA3 2 +ATOM 663 N N . SER A 1 21 ? 5.965 2.796 -0.490 1.00 0.00 ? ? ? ? ? ? 21 SER A N 2 +ATOM 664 C CA . SER A 1 21 ? 5.675 2.583 -1.928 1.00 0.00 ? ? ? ? ? ? 21 SER A CA 2 +ATOM 665 C C . SER A 1 21 ? 5.266 1.131 -2.166 1.00 0.00 ? ? ? ? ? ? 21 SER A C 2 +ATOM 666 O O . SER A 1 21 ? 5.321 0.310 -1.276 1.00 0.00 ? ? ? ? ? ? 21 SER A O 2 +ATOM 667 C CB . SER A 1 21 ? 6.967 2.923 -2.671 1.00 0.00 ? ? ? ? ? ? 21 SER A CB 2 +ATOM 668 O OG . SER A 1 21 ? 7.151 4.331 -2.674 1.00 0.00 ? ? ? ? ? ? 21 SER A OG 2 +ATOM 669 H H . SER A 1 21 ? 6.385 2.091 0.044 1.00 0.00 ? ? ? ? ? ? 21 SER A H 2 +ATOM 670 H HA . SER A 1 21 ? 4.877 3.245 -2.230 1.00 0.00 ? ? ? ? ? ? 21 SER A HA 2 +ATOM 671 H HB2 . SER A 1 21 ? 7.802 2.456 -2.177 1.00 0.00 ? ? ? ? ? ? 21 SER A HB2 2 +ATOM 672 H HB3 . SER A 1 21 ? 6.902 2.556 -3.687 1.00 0.00 ? ? ? ? ? ? 21 SER A HB3 2 +ATOM 673 H HG . SER A 1 21 ? 8.079 4.508 -2.506 1.00 0.00 ? ? ? ? ? ? 21 SER A HG 2 +ATOM 674 N N . CYS A 1 22 ? 4.848 0.808 -3.353 1.00 0.00 ? ? ? ? ? ? 22 CYS A N 2 +ATOM 675 C CA . CYS A 1 22 ? 4.430 -0.594 -3.627 1.00 0.00 ? ? ? ? ? ? 22 CYS A CA 2 +ATOM 676 C C . CYS A 1 22 ? 5.580 -1.390 -4.245 1.00 0.00 ? ? ? ? ? ? 22 CYS A C 2 +ATOM 677 O O . CYS A 1 22 ? 5.925 -1.211 -5.397 1.00 0.00 ? ? ? ? ? ? 22 CYS A O 2 +ATOM 678 C CB . CYS A 1 22 ? 3.266 -0.476 -4.613 1.00 0.00 ? ? ? ? ? ? 22 CYS A CB 2 +ATOM 679 S SG . CYS A 1 22 ? 2.535 -2.109 -4.879 1.00 0.00 ? ? ? ? ? ? 22 CYS A SG 2 +ATOM 680 H H . CYS A 1 22 ? 4.803 1.485 -4.060 1.00 0.00 ? ? ? ? ? ? 22 CYS A H 2 +ATOM 681 H HA . CYS A 1 22 ? 4.095 -1.066 -2.716 1.00 0.00 ? ? ? ? ? ? 22 CYS A HA 2 +ATOM 682 H HB2 . CYS A 1 22 ? 2.519 0.192 -4.211 1.00 0.00 ? ? ? ? ? ? 22 CYS A HB2 2 +ATOM 683 H HB3 . CYS A 1 22 ? 3.629 -0.086 -5.553 1.00 0.00 ? ? ? ? ? ? 22 CYS A HB3 2 +ATOM 684 N N . VAL A 1 23 ? 6.171 -2.275 -3.489 1.00 0.00 ? ? ? ? ? ? 23 VAL A N 2 +ATOM 685 C CA . VAL A 1 23 ? 7.292 -3.094 -4.036 1.00 0.00 ? ? ? ? ? ? 23 VAL A CA 2 +ATOM 686 C C . VAL A 1 23 ? 6.973 -4.580 -3.882 1.00 0.00 ? ? ? ? ? ? 23 VAL A C 2 +ATOM 687 O O . VAL A 1 23 ? 6.702 -5.063 -2.802 1.00 0.00 ? ? ? ? ? ? 23 VAL A O 2 +ATOM 688 C CB . VAL A 1 23 ? 8.526 -2.718 -3.213 1.00 0.00 ? ? ? ? ? ? 23 VAL A CB 2 +ATOM 689 C CG1 . VAL A 1 23 ? 9.124 -1.417 -3.751 1.00 0.00 ? ? ? ? ? ? 23 VAL A CG1 2 +ATOM 690 C CG2 . VAL A 1 23 ? 8.133 -2.529 -1.746 1.00 0.00 ? ? ? ? ? ? 23 VAL A CG2 2 +ATOM 691 H H . VAL A 1 23 ? 5.872 -2.409 -2.565 1.00 0.00 ? ? ? ? ? ? 23 VAL A H 2 +ATOM 692 H HA . VAL A 1 23 ? 7.453 -2.857 -5.074 1.00 0.00 ? ? ? ? ? ? 23 VAL A HA 2 +ATOM 693 H HB . VAL A 1 23 ? 9.259 -3.508 -3.292 1.00 0.00 ? ? ? ? ? ? 23 VAL A HB 2 +ATOM 694 H HG11 . VAL A 1 23 ? 8.327 -0.740 -4.024 1.00 0.00 ? ? ? ? ? ? 23 VAL A HG11 2 +ATOM 695 H HG12 . VAL A 1 23 ? 9.727 -1.631 -4.621 1.00 0.00 ? ? ? ? ? ? 23 VAL A HG12 2 +ATOM 696 H HG13 . VAL A 1 23 ? 9.739 -0.961 -2.990 1.00 0.00 ? ? ? ? ? ? 23 VAL A HG13 2 +ATOM 697 H HG21 . VAL A 1 23 ? 9.022 -2.513 -1.133 1.00 0.00 ? ? ? ? ? ? 23 VAL A HG21 2 +ATOM 698 H HG22 . VAL A 1 23 ? 7.495 -3.342 -1.436 1.00 0.00 ? ? ? ? ? ? 23 VAL A HG22 2 +ATOM 699 H HG23 . VAL A 1 23 ? 7.604 -1.593 -1.634 1.00 0.00 ? ? ? ? ? ? 23 VAL A HG23 2 +ATOM 700 N N . ARG A 1 24 ? 6.989 -5.297 -4.966 1.00 0.00 ? ? ? ? ? ? 24 ARG A N 2 +ATOM 701 C CA . ARG A 1 24 ? 6.667 -6.750 -4.913 1.00 0.00 ? ? ? ? ? ? 24 ARG A CA 2 +ATOM 702 C C . ARG A 1 24 ? 5.221 -6.928 -4.483 1.00 0.00 ? ? ? ? ? ? 24 ARG A C 2 +ATOM 703 O O . ARG A 1 24 ? 4.844 -7.897 -3.854 1.00 0.00 ? ? ? ? ? ? 24 ARG A O 2 +ATOM 704 C CB . ARG A 1 24 ? 7.634 -7.362 -3.897 1.00 0.00 ? ? ? ? ? ? 24 ARG A CB 2 +ATOM 705 C CG . ARG A 1 24 ? 8.448 -8.472 -4.564 1.00 0.00 ? ? ? ? ? ? 24 ARG A CG 2 +ATOM 706 C CD . ARG A 1 24 ? 7.657 -9.782 -4.525 1.00 0.00 ? ? ? ? ? ? 24 ARG A CD 2 +ATOM 707 N NE . ARG A 1 24 ? 8.478 -10.703 -3.688 1.00 0.00 ? ? ? ? ? ? 24 ARG A NE 2 +ATOM 708 C CZ . ARG A 1 24 ? 7.913 -11.706 -3.073 1.00 0.00 ? ? ? ? ? ? 24 ARG A CZ 2 +ATOM 709 N NH1 . ARG A 1 24 ? 6.862 -12.281 -3.591 1.00 0.00 ? ? ? ? ? ? 24 ARG A NH1 2 +ATOM 710 N NH2 . ARG A 1 24 ? 8.400 -12.135 -1.940 1.00 0.00 ? ? ? ? ? ? 24 ARG A NH2 2 +ATOM 711 H H . ARG A 1 24 ? 7.202 -4.877 -5.824 1.00 0.00 ? ? ? ? ? ? 24 ARG A H 2 +ATOM 712 H HA . ARG A 1 24 ? 6.807 -7.183 -5.880 1.00 0.00 ? ? ? ? ? ? 24 ARG A HA 2 +ATOM 713 H HB2 . ARG A 1 24 ? 8.301 -6.594 -3.531 1.00 0.00 ? ? ? ? ? ? 24 ARG A HB2 2 +ATOM 714 H HB3 . ARG A 1 24 ? 7.074 -7.775 -3.072 1.00 0.00 ? ? ? ? ? ? 24 ARG A HB3 2 +ATOM 715 H HG2 . ARG A 1 24 ? 8.651 -8.203 -5.591 1.00 0.00 ? ? ? ? ? ? 24 ARG A HG2 2 +ATOM 716 H HG3 . ARG A 1 24 ? 9.381 -8.602 -4.036 1.00 0.00 ? ? ? ? ? ? 24 ARG A HG3 2 +ATOM 717 H HD2 . ARG A 1 24 ? 6.688 -9.621 -4.072 1.00 0.00 ? ? ? ? ? ? 24 ARG A HD2 2 +ATOM 718 H HD3 . ARG A 1 24 ? 7.548 -10.186 -5.519 1.00 0.00 ? ? ? ? ? ? 24 ARG A HD3 2 +ATOM 719 H HE . ARG A 1 24 ? 9.443 -10.555 -3.600 1.00 0.00 ? ? ? ? ? ? 24 ARG A HE 2 +ATOM 720 H HH11 . ARG A 1 24 ? 6.489 -11.952 -4.459 1.00 0.00 ? ? ? ? ? ? 24 ARG A HH11 2 +ATOM 721 H HH12 . ARG A 1 24 ? 6.429 -13.048 -3.120 1.00 0.00 ? ? ? ? ? ? 24 ARG A HH12 2 +ATOM 722 H HH21 . ARG A 1 24 ? 9.205 -11.696 -1.544 1.00 0.00 ? ? ? ? ? ? 24 ARG A HH21 2 +ATOM 723 H HH22 . ARG A 1 24 ? 7.966 -12.904 -1.471 1.00 0.00 ? ? ? ? ? ? 24 ARG A HH22 2 +ATOM 724 N N . GLY A 1 25 ? 4.418 -5.981 -4.838 1.00 0.00 ? ? ? ? ? ? 25 GLY A N 2 +ATOM 725 C CA . GLY A 1 25 ? 2.973 -6.032 -4.487 1.00 0.00 ? ? ? ? ? ? 25 GLY A CA 2 +ATOM 726 C C . GLY A 1 25 ? 2.818 -5.848 -2.984 1.00 0.00 ? ? ? ? ? ? 25 GLY A C 2 +ATOM 727 O O . GLY A 1 25 ? 1.802 -6.183 -2.409 1.00 0.00 ? ? ? ? ? ? 25 GLY A O 2 +ATOM 728 H H . GLY A 1 25 ? 4.776 -5.228 -5.341 1.00 0.00 ? ? ? ? ? ? 25 GLY A H 2 +ATOM 729 H HA2 . GLY A 1 25 ? 2.447 -5.244 -5.006 1.00 0.00 ? ? ? ? ? ? 25 GLY A HA2 2 +ATOM 730 H HA3 . GLY A 1 25 ? 2.565 -6.990 -4.773 1.00 0.00 ? ? ? ? ? ? 25 GLY A HA3 2 +ATOM 731 N N . LYS A 1 26 ? 3.821 -5.327 -2.339 1.00 0.00 ? ? ? ? ? ? 26 LYS A N 2 +ATOM 732 C CA . LYS A 1 26 ? 3.721 -5.136 -0.873 1.00 0.00 ? ? ? ? ? ? 26 LYS A CA 2 +ATOM 733 C C . LYS A 1 26 ? 4.372 -3.820 -0.423 1.00 0.00 ? ? ? ? ? ? 26 LYS A C 2 +ATOM 734 O O . LYS A 1 26 ? 5.509 -3.536 -0.743 1.00 0.00 ? ? ? ? ? ? 26 LYS A O 2 +ATOM 735 C CB . LYS A 1 26 ? 4.466 -6.328 -0.275 1.00 0.00 ? ? ? ? ? ? 26 LYS A CB 2 +ATOM 736 C CG . LYS A 1 26 ? 3.825 -6.722 1.056 1.00 0.00 ? ? ? ? ? ? 26 LYS A CG 2 +ATOM 737 C CD . LYS A 1 26 ? 4.468 -8.014 1.563 1.00 0.00 ? ? ? ? ? ? 26 LYS A CD 2 +ATOM 738 C CE . LYS A 1 26 ? 3.617 -9.209 1.130 1.00 0.00 ? ? ? ? ? ? 26 LYS A CE 2 +ATOM 739 N NZ . LYS A 1 26 ? 3.570 -10.097 2.325 1.00 0.00 ? ? ? ? ? ? 26 LYS A NZ 2 +ATOM 740 H H . LYS A 1 26 ? 4.633 -5.067 -2.817 1.00 0.00 ? ? ? ? ? ? 26 LYS A H 2 +ATOM 741 H HA . LYS A 1 26 ? 2.691 -5.165 -0.578 1.00 0.00 ? ? ? ? ? ? 26 LYS A HA 2 +ATOM 742 H HB2 . LYS A 1 26 ? 4.418 -7.162 -0.960 1.00 0.00 ? ? ? ? ? ? 26 LYS A HB2 2 +ATOM 743 H HB3 . LYS A 1 26 ? 5.498 -6.059 -0.108 1.00 0.00 ? ? ? ? ? ? 26 LYS A HB3 2 +ATOM 744 H HG2 . LYS A 1 26 ? 3.979 -5.934 1.779 1.00 0.00 ? ? ? ? ? ? 26 LYS A HG2 2 +ATOM 745 H HG3 . LYS A 1 26 ? 2.767 -6.881 0.915 1.00 0.00 ? ? ? ? ? ? 26 LYS A HG3 2 +ATOM 746 H HD2 . LYS A 1 26 ? 5.461 -8.108 1.148 1.00 0.00 ? ? ? ? ? ? 26 LYS A HD2 2 +ATOM 747 H HD3 . LYS A 1 26 ? 4.527 -7.988 2.640 1.00 0.00 ? ? ? ? ? ? 26 LYS A HD3 2 +ATOM 748 H HE2 . LYS A 1 26 ? 2.622 -8.884 0.860 1.00 0.00 ? ? ? ? ? ? 26 LYS A HE2 2 +ATOM 749 H HE3 . LYS A 1 26 ? 4.084 -9.724 0.305 1.00 0.00 ? ? ? ? ? ? 26 LYS A HE3 2 +ATOM 750 H HZ1 . LYS A 1 26 ? 3.393 -11.075 2.023 1.00 0.00 ? ? ? ? ? ? 26 LYS A HZ1 2 +ATOM 751 H HZ2 . LYS A 1 26 ? 2.806 -9.784 2.957 1.00 0.00 ? ? ? ? ? ? 26 LYS A HZ2 2 +ATOM 752 H HZ3 . LYS A 1 26 ? 4.478 -10.051 2.827 1.00 0.00 ? ? ? ? ? ? 26 LYS A HZ3 2 +ATOM 753 N N . CYS A 1 27 ? 3.665 -3.032 0.342 1.00 0.00 ? ? ? ? ? ? 27 CYS A N 2 +ATOM 754 C CA . CYS A 1 27 ? 4.239 -1.752 0.846 1.00 0.00 ? ? ? ? ? ? 27 CYS A CA 2 +ATOM 755 C C . CYS A 1 27 ? 5.658 -2.002 1.374 1.00 0.00 ? ? ? ? ? ? 27 CYS A C 2 +ATOM 756 O O . CYS A 1 27 ? 5.854 -2.693 2.352 1.00 0.00 ? ? ? ? ? ? 27 CYS A O 2 +ATOM 757 C CB . CYS A 1 27 ? 3.291 -1.340 1.978 1.00 0.00 ? ? ? ? ? ? 27 CYS A CB 2 +ATOM 758 S SG . CYS A 1 27 ? 3.627 0.363 2.495 1.00 0.00 ? ? ? ? ? ? 27 CYS A SG 2 +ATOM 759 H H . CYS A 1 27 ? 2.760 -3.290 0.603 1.00 0.00 ? ? ? ? ? ? 27 CYS A H 2 +ATOM 760 H HA . CYS A 1 27 ? 4.245 -1.002 0.075 1.00 0.00 ? ? ? ? ? ? 27 CYS A HA 2 +ATOM 761 H HB2 . CYS A 1 27 ? 2.271 -1.410 1.631 1.00 0.00 ? ? ? ? ? ? 27 CYS A HB2 2 +ATOM 762 H HB3 . CYS A 1 27 ? 3.427 -2.004 2.819 1.00 0.00 ? ? ? ? ? ? 27 CYS A HB3 2 +ATOM 763 N N . SER A 1 28 ? 6.649 -1.460 0.722 1.00 0.00 ? ? ? ? ? ? 28 SER A N 2 +ATOM 764 C CA . SER A 1 28 ? 8.055 -1.676 1.176 1.00 0.00 ? ? ? ? ? ? 28 SER A CA 2 +ATOM 765 C C . SER A 1 28 ? 8.152 -1.551 2.698 1.00 0.00 ? ? ? ? ? ? 28 SER A C 2 +ATOM 766 O O . SER A 1 28 ? 8.770 -2.409 3.305 1.00 0.00 ? ? ? ? ? ? 28 SER A O 2 +ATOM 767 C CB . SER A 1 28 ? 8.871 -0.576 0.499 1.00 0.00 ? ? ? ? ? ? 28 SER A CB 2 +ATOM 768 O OG . SER A 1 28 ? 10.164 -1.075 0.183 1.00 0.00 ? ? ? ? ? ? 28 SER A OG 2 +ATOM 769 O OXT . SER A 1 28 ? 7.607 -0.598 3.229 1.00 0.00 ? ? ? ? ? ? 28 SER A OXT 2 +ATOM 770 H H . SER A 1 28 ? 6.468 -0.921 -0.074 1.00 0.00 ? ? ? ? ? ? 28 SER A H 2 +ATOM 771 H HA . SER A 1 28 ? 8.409 -2.644 0.856 1.00 0.00 ? ? ? ? ? ? 28 SER A HA 2 +ATOM 772 H HB2 . SER A 1 28 ? 8.379 -0.266 -0.407 1.00 0.00 ? ? ? ? ? ? 28 SER A HB2 2 +ATOM 773 H HB3 . SER A 1 28 ? 8.955 0.272 1.168 1.00 0.00 ? ? ? ? ? ? 28 SER A HB3 2 +ATOM 774 H HG . SER A 1 28 ? 10.774 -0.770 0.857 1.00 0.00 ? ? ? ? ? ? 28 SER A HG 2 +ATOM 775 N N . ARG A 1 1 ? -5.290 6.255 6.088 1.00 0.00 ? ? ? ? ? ? 1 ARG A N 3 +ATOM 776 C CA . ARG A 1 1 ? -4.330 7.263 5.549 1.00 0.00 ? ? ? ? ? ? 1 ARG A CA 3 +ATOM 777 C C . ARG A 1 1 ? -3.254 6.570 4.709 1.00 0.00 ? ? ? ? ? ? 1 ARG A C 3 +ATOM 778 O O . ARG A 1 1 ? -2.885 7.036 3.650 1.00 0.00 ? ? ? ? ? ? 1 ARG A O 3 +ATOM 779 C CB . ARG A 1 1 ? -3.708 7.916 6.783 1.00 0.00 ? ? ? ? ? ? 1 ARG A CB 3 +ATOM 780 C CG . ARG A 1 1 ? -3.248 9.334 6.435 1.00 0.00 ? ? ? ? ? ? 1 ARG A CG 3 +ATOM 781 C CD . ARG A 1 1 ? -4.268 10.346 6.962 1.00 0.00 ? ? ? ? ? ? 1 ARG A CD 3 +ATOM 782 N NE . ARG A 1 1 ? -4.572 11.224 5.800 1.00 0.00 ? ? ? ? ? ? 1 ARG A NE 3 +ATOM 783 C CZ . ARG A 1 1 ? -5.153 10.729 4.742 1.00 0.00 ? ? ? ? ? ? 1 ARG A CZ 3 +ATOM 784 N NH1 . ARG A 1 1 ? -6.383 10.298 4.814 1.00 0.00 ? ? ? ? ? ? 1 ARG A NH1 3 +ATOM 785 N NH2 . ARG A 1 1 ? -4.504 10.663 3.612 1.00 0.00 ? ? ? ? ? ? 1 ARG A NH2 3 +ATOM 786 H H1 . ARG A 1 1 ? -5.282 5.409 5.483 1.00 0.00 ? ? ? ? ? ? 1 ARG A H1 3 +ATOM 787 H H2 . ARG A 1 1 ? -6.248 6.663 6.104 1.00 0.00 ? ? ? ? ? ? 1 ARG A H2 3 +ATOM 788 H H3 . ARG A 1 1 ? -5.010 5.989 7.053 1.00 0.00 ? ? ? ? ? ? 1 ARG A H3 3 +ATOM 789 H HA . ARG A 1 1 ? -4.850 8.002 4.962 1.00 0.00 ? ? ? ? ? ? 1 ARG A HA 3 +ATOM 790 H HB2 . ARG A 1 1 ? -4.440 7.959 7.576 1.00 0.00 ? ? ? ? ? ? 1 ARG A HB2 3 +ATOM 791 H HB3 . ARG A 1 1 ? -2.859 7.335 7.109 1.00 0.00 ? ? ? ? ? ? 1 ARG A HB3 3 +ATOM 792 H HG2 . ARG A 1 1 ? -2.286 9.523 6.891 1.00 0.00 ? ? ? ? ? ? 1 ARG A HG2 3 +ATOM 793 H HG3 . ARG A 1 1 ? -3.165 9.434 5.364 1.00 0.00 ? ? ? ? ? ? 1 ARG A HG3 3 +ATOM 794 H HD2 . ARG A 1 1 ? -5.162 9.837 7.296 1.00 0.00 ? ? ? ? ? ? 1 ARG A HD2 3 +ATOM 795 H HD3 . ARG A 1 1 ? -3.843 10.928 7.765 1.00 0.00 ? ? ? ? ? ? 1 ARG A HD3 3 +ATOM 796 H HE . ARG A 1 1 ? -4.336 12.176 5.828 1.00 0.00 ? ? ? ? ? ? 1 ARG A HE 3 +ATOM 797 H HH11 . ARG A 1 1 ? -6.881 10.348 5.679 1.00 0.00 ? ? ? ? ? ? 1 ARG A HH11 3 +ATOM 798 H HH12 . ARG A 1 1 ? -6.827 9.916 4.003 1.00 0.00 ? ? ? ? ? ? 1 ARG A HH12 3 +ATOM 799 H HH21 . ARG A 1 1 ? -3.562 10.993 3.557 1.00 0.00 ? ? ? ? ? ? 1 ARG A HH21 3 +ATOM 800 H HH22 . ARG A 1 1 ? -4.949 10.282 2.802 1.00 0.00 ? ? ? ? ? ? 1 ARG A HH22 3 +ATOM 801 N N . CYS A 1 2 ? -2.747 5.464 5.178 1.00 0.00 ? ? ? ? ? ? 2 CYS A N 3 +ATOM 802 C CA . CYS A 1 2 ? -1.692 4.743 4.411 1.00 0.00 ? ? ? ? ? ? 2 CYS A CA 3 +ATOM 803 C C . CYS A 1 2 ? -1.313 3.446 5.121 1.00 0.00 ? ? ? ? ? ? 2 CYS A C 3 +ATOM 804 O O . CYS A 1 2 ? -1.319 3.357 6.332 1.00 0.00 ? ? ? ? ? ? 2 CYS A O 3 +ATOM 805 C CB . CYS A 1 2 ? -0.513 5.705 4.360 1.00 0.00 ? ? ? ? ? ? 2 CYS A CB 3 +ATOM 806 S SG . CYS A 1 2 ? 0.200 5.906 6.009 1.00 0.00 ? ? ? ? ? ? 2 CYS A SG 3 +ATOM 807 H H . CYS A 1 2 ? -3.058 5.108 6.036 1.00 0.00 ? ? ? ? ? ? 2 CYS A H 3 +ATOM 808 H HA . CYS A 1 2 ? -2.022 4.528 3.410 1.00 0.00 ? ? ? ? ? ? 2 CYS A HA 3 +ATOM 809 H HB2 . CYS A 1 2 ? 0.230 5.307 3.695 1.00 0.00 ? ? ? ? ? ? 2 CYS A HB2 3 +ATOM 810 H HB3 . CYS A 1 2 ? -0.848 6.662 3.993 1.00 0.00 ? ? ? ? ? ? 2 CYS A HB3 3 +ATOM 811 N N . LEU A 1 3 ? -0.994 2.435 4.365 1.00 0.00 ? ? ? ? ? ? 3 LEU A N 3 +ATOM 812 C CA . LEU A 1 3 ? -0.625 1.131 4.978 1.00 0.00 ? ? ? ? ? ? 3 LEU A CA 3 +ATOM 813 C C . LEU A 1 3 ? 0.867 1.092 5.293 1.00 0.00 ? ? ? ? ? ? 3 LEU A C 3 +ATOM 814 O O . LEU A 1 3 ? 1.686 1.413 4.455 1.00 0.00 ? ? ? ? ? ? 3 LEU A O 3 +ATOM 815 C CB . LEU A 1 3 ? -0.962 0.081 3.918 1.00 0.00 ? ? ? ? ? ? 3 LEU A CB 3 +ATOM 816 C CG . LEU A 1 3 ? -2.341 0.364 3.325 1.00 0.00 ? ? ? ? ? ? 3 LEU A CG 3 +ATOM 817 C CD1 . LEU A 1 3 ? -2.181 1.094 1.991 1.00 0.00 ? ? ? ? ? ? 3 LEU A CD1 3 +ATOM 818 C CD2 . LEU A 1 3 ? -3.073 -0.961 3.097 1.00 0.00 ? ? ? ? ? ? 3 LEU A CD2 3 +ATOM 819 H H . LEU A 1 3 ? -1.003 2.535 3.390 1.00 0.00 ? ? ? ? ? ? 3 LEU A H 3 +ATOM 820 H HA . LEU A 1 3 ? -1.207 0.954 5.868 1.00 0.00 ? ? ? ? ? ? 3 LEU A HA 3 +ATOM 821 H HB2 . LEU A 1 3 ? -0.219 0.114 3.134 1.00 0.00 ? ? ? ? ? ? 3 LEU A HB2 3 +ATOM 822 H HB3 . LEU A 1 3 ? -0.962 -0.899 4.372 1.00 0.00 ? ? ? ? ? ? 3 LEU A HB3 3 +ATOM 823 H HG . LEU A 1 3 ? -2.908 0.980 4.009 1.00 0.00 ? ? ? ? ? ? 3 LEU A HG 3 +ATOM 824 H HD11 . LEU A 1 3 ? -2.451 2.132 2.114 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD11 3 +ATOM 825 H HD12 . LEU A 1 3 ? -2.823 0.640 1.253 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD12 3 +ATOM 826 H HD13 . LEU A 1 3 ? -1.154 1.027 1.665 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD13 3 +ATOM 827 H HD21 . LEU A 1 3 ? -2.612 -1.734 3.695 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD21 3 +ATOM 828 H HD22 . LEU A 1 3 ? -3.011 -1.230 2.053 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD22 3 +ATOM 829 H HD23 . LEU A 1 3 ? -4.109 -0.855 3.381 1.00 0.00 ? ? ? ? ? ? 3 LEU A HD23 3 +ATOM 830 N N . PRO A 1 4 ? 1.175 0.681 6.491 1.00 0.00 ? ? ? ? ? ? 4 PRO A N 3 +ATOM 831 C CA . PRO A 1 4 ? 2.589 0.579 6.909 1.00 0.00 ? ? ? ? ? ? 4 PRO A CA 3 +ATOM 832 C C . PRO A 1 4 ? 3.238 -0.613 6.208 1.00 0.00 ? ? ? ? ? ? 4 PRO A C 3 +ATOM 833 O O . PRO A 1 4 ? 2.629 -1.652 6.051 1.00 0.00 ? ? ? ? ? ? 4 PRO A O 3 +ATOM 834 C CB . PRO A 1 4 ? 2.503 0.350 8.416 1.00 0.00 ? ? ? ? ? ? 4 PRO A CB 3 +ATOM 835 C CG . PRO A 1 4 ? 1.154 -0.257 8.636 1.00 0.00 ? ? ? ? ? ? 4 PRO A CG 3 +ATOM 836 C CD . PRO A 1 4 ? 0.250 0.277 7.555 1.00 0.00 ? ? ? ? ? ? 4 PRO A CD 3 +ATOM 837 H HA . PRO A 1 4 ? 3.122 1.492 6.697 1.00 0.00 ? ? ? ? ? ? 4 PRO A HA 3 +ATOM 838 H HB2 . PRO A 1 4 ? 3.282 -0.328 8.737 1.00 0.00 ? ? ? ? ? ? 4 PRO A HB2 3 +ATOM 839 H HB3 . PRO A 1 4 ? 2.576 1.288 8.945 1.00 0.00 ? ? ? ? ? ? 4 PRO A HB3 3 +ATOM 840 H HG2 . PRO A 1 4 ? 1.221 -1.335 8.566 1.00 0.00 ? ? ? ? ? ? 4 PRO A HG2 3 +ATOM 841 H HG3 . PRO A 1 4 ? 0.773 0.028 9.604 1.00 0.00 ? ? ? ? ? ? 4 PRO A HG3 3 +ATOM 842 H HD2 . PRO A 1 4 ? -0.421 -0.497 7.208 1.00 0.00 ? ? ? ? ? ? 4 PRO A HD2 3 +ATOM 843 H HD3 . PRO A 1 4 ? -0.304 1.132 7.912 1.00 0.00 ? ? ? ? ? ? 4 PRO A HD3 3 +ATOM 844 N N . SER A 1 5 ? 4.459 -0.468 5.769 1.00 0.00 ? ? ? ? ? ? 5 SER A N 3 +ATOM 845 C CA . SER A 1 5 ? 5.138 -1.589 5.063 1.00 0.00 ? ? ? ? ? ? 5 SER A CA 3 +ATOM 846 C C . SER A 1 5 ? 4.803 -2.929 5.722 1.00 0.00 ? ? ? ? ? ? 5 SER A C 3 +ATOM 847 O O . SER A 1 5 ? 4.354 -2.986 6.851 1.00 0.00 ? ? ? ? ? ? 5 SER A O 3 +ATOM 848 C CB . SER A 1 5 ? 6.631 -1.290 5.192 1.00 0.00 ? ? ? ? ? ? 5 SER A CB 3 +ATOM 849 O OG . SER A 1 5 ? 6.847 0.106 5.033 1.00 0.00 ? ? ? ? ? ? 5 SER A OG 3 +ATOM 850 H H . SER A 1 5 ? 4.923 0.384 5.889 1.00 0.00 ? ? ? ? ? ? 5 SER A H 3 +ATOM 851 H HA . SER A 1 5 ? 4.852 -1.600 4.027 1.00 0.00 ? ? ? ? ? ? 5 SER A HA 3 +ATOM 852 H HB2 . SER A 1 5 ? 6.978 -1.594 6.165 1.00 0.00 ? ? ? ? ? ? 5 SER A HB2 3 +ATOM 853 H HB3 . SER A 1 5 ? 7.173 -1.840 4.433 1.00 0.00 ? ? ? ? ? ? 5 SER A HB3 3 +ATOM 854 H HG . SER A 1 5 ? 7.072 0.470 5.892 1.00 0.00 ? ? ? ? ? ? 5 SER A HG 3 +ATOM 855 N N . GLY A 1 6 ? 5.012 -4.008 5.021 1.00 0.00 ? ? ? ? ? ? 6 GLY A N 3 +ATOM 856 C CA . GLY A 1 6 ? 4.699 -5.344 5.594 1.00 0.00 ? ? ? ? ? ? 6 GLY A CA 3 +ATOM 857 C C . GLY A 1 6 ? 3.258 -5.717 5.246 1.00 0.00 ? ? ? ? ? ? 6 GLY A C 3 +ATOM 858 O O . GLY A 1 6 ? 2.671 -6.597 5.844 1.00 0.00 ? ? ? ? ? ? 6 GLY A O 3 +ATOM 859 H H . GLY A 1 6 ? 5.370 -3.937 4.111 1.00 0.00 ? ? ? ? ? ? 6 GLY A H 3 +ATOM 860 H HA2 . GLY A 1 6 ? 5.373 -6.081 5.182 1.00 0.00 ? ? ? ? ? ? 6 GLY A HA2 3 +ATOM 861 H HA3 . GLY A 1 6 ? 4.809 -5.313 6.668 1.00 0.00 ? ? ? ? ? ? 6 GLY A HA3 3 +ATOM 862 N N . LYS A 1 7 ? 2.680 -5.056 4.277 1.00 0.00 ? ? ? ? ? ? 7 LYS A N 3 +ATOM 863 C CA . LYS A 1 7 ? 1.277 -5.381 3.891 1.00 0.00 ? ? ? ? ? ? 7 LYS A CA 3 +ATOM 864 C C . LYS A 1 7 ? 1.069 -5.107 2.404 1.00 0.00 ? ? ? ? ? ? 7 LYS A C 3 +ATOM 865 O O . LYS A 1 7 ? 1.644 -4.197 1.851 1.00 0.00 ? ? ? ? ? ? 7 LYS A O 3 +ATOM 866 C CB . LYS A 1 7 ? 0.401 -4.451 4.723 1.00 0.00 ? ? ? ? ? ? 7 LYS A CB 3 +ATOM 867 C CG . LYS A 1 7 ? 0.122 -5.089 6.084 1.00 0.00 ? ? ? ? ? ? 7 LYS A CG 3 +ATOM 868 C CD . LYS A 1 7 ? -1.388 -5.125 6.325 1.00 0.00 ? ? ? ? ? ? 7 LYS A CD 3 +ATOM 869 C CE . LYS A 1 7 ? -1.674 -5.737 7.698 1.00 0.00 ? ? ? ? ? ? 7 LYS A CE 3 +ATOM 870 N NZ . LYS A 1 7 ? -1.326 -4.668 8.677 1.00 0.00 ? ? ? ? ? ? 7 LYS A NZ 3 +ATOM 871 H H . LYS A 1 7 ? 3.171 -4.348 3.797 1.00 0.00 ? ? ? ? ? ? 7 LYS A H 3 +ATOM 872 H HA . LYS A 1 7 ? 1.049 -6.411 4.121 1.00 0.00 ? ? ? ? ? ? 7 LYS A HA 3 +ATOM 873 H HB2 . LYS A 1 7 ? 0.908 -3.509 4.862 1.00 0.00 ? ? ? ? ? ? 7 LYS A HB2 3 +ATOM 874 H HB3 . LYS A 1 7 ? -0.535 -4.286 4.208 1.00 0.00 ? ? ? ? ? ? 7 LYS A HB3 3 +ATOM 875 H HG2 . LYS A 1 7 ? 0.514 -6.096 6.096 1.00 0.00 ? ? ? ? ? ? 7 LYS A HG2 3 +ATOM 876 H HG3 . LYS A 1 7 ? 0.595 -4.507 6.859 1.00 0.00 ? ? ? ? ? ? 7 LYS A HG3 3 +ATOM 877 H HD2 . LYS A 1 7 ? -1.782 -4.120 6.288 1.00 0.00 ? ? ? ? ? ? 7 LYS A HD2 3 +ATOM 878 H HD3 . LYS A 1 7 ? -1.861 -5.725 5.562 1.00 0.00 ? ? ? ? ? ? 7 LYS A HD3 3 +ATOM 879 H HE2 . LYS A 1 7 ? -2.720 -6.000 7.780 1.00 0.00 ? ? ? ? ? ? 7 LYS A HE2 3 +ATOM 880 H HE3 . LYS A 1 7 ? -1.053 -6.603 7.861 1.00 0.00 ? ? ? ? ? ? 7 LYS A HE3 3 +ATOM 881 H HZ1 . LYS A 1 7 ? -1.337 -3.744 8.202 1.00 0.00 ? ? ? ? ? ? 7 LYS A HZ1 3 +ATOM 882 H HZ2 . LYS A 1 7 ? -0.376 -4.849 9.064 1.00 0.00 ? ? ? ? ? ? 7 LYS A HZ2 3 +ATOM 883 H HZ3 . LYS A 1 7 ? -2.021 -4.666 9.451 1.00 0.00 ? ? ? ? ? ? 7 LYS A HZ3 3 +ATOM 884 N N . ALA A 1 8 ? 0.247 -5.879 1.757 1.00 0.00 ? ? ? ? ? ? 8 ALA A N 3 +ATOM 885 C CA . ALA A 1 8 ? 0.006 -5.654 0.301 1.00 0.00 ? ? ? ? ? ? 8 ALA A CA 3 +ATOM 886 C C . ALA A 1 8 ? -0.154 -4.157 0.022 1.00 0.00 ? ? ? ? ? ? 8 ALA A C 3 +ATOM 887 O O . ALA A 1 8 ? -0.331 -3.363 0.925 1.00 0.00 ? ? ? ? ? ? 8 ALA A O 3 +ATOM 888 C CB . ALA A 1 8 ? -1.291 -6.401 -0.010 1.00 0.00 ? ? ? ? ? ? 8 ALA A CB 3 +ATOM 889 H H . ALA A 1 8 ? -0.214 -6.603 2.227 1.00 0.00 ? ? ? ? ? ? 8 ALA A H 3 +ATOM 890 H HA . ALA A 1 8 ? 0.818 -6.061 -0.285 1.00 0.00 ? ? ? ? ? ? 8 ALA A HA 3 +ATOM 891 H HB1 . ALA A 1 8 ? -1.064 -7.300 -0.563 1.00 0.00 ? ? ? ? ? ? 8 ALA A HB1 3 +ATOM 892 H HB2 . ALA A 1 8 ? -1.938 -5.769 -0.598 1.00 0.00 ? ? ? ? ? ? 8 ALA A HB2 3 +ATOM 893 H HB3 . ALA A 1 8 ? -1.786 -6.662 0.914 1.00 0.00 ? ? ? ? ? ? 8 ALA A HB3 3 +ATOM 894 N N . CYS A 1 9 ? -0.084 -3.766 -1.219 1.00 0.00 ? ? ? ? ? ? 9 CYS A N 3 +ATOM 895 C CA . CYS A 1 9 ? -0.222 -2.318 -1.551 1.00 0.00 ? ? ? ? ? ? 9 CYS A CA 3 +ATOM 896 C C . CYS A 1 9 ? -1.024 -2.138 -2.842 1.00 0.00 ? ? ? ? ? ? 9 CYS A C 3 +ATOM 897 O O . CYS A 1 9 ? -0.528 -1.624 -3.822 1.00 0.00 ? ? ? ? ? ? 9 CYS A O 3 +ATOM 898 C CB . CYS A 1 9 ? 1.213 -1.829 -1.749 1.00 0.00 ? ? ? ? ? ? 9 CYS A CB 3 +ATOM 899 S SG . CYS A 1 9 ? 2.091 -2.966 -2.854 1.00 0.00 ? ? ? ? ? ? 9 CYS A SG 3 +ATOM 900 H H . CYS A 1 9 ? 0.066 -4.421 -1.932 1.00 0.00 ? ? ? ? ? ? 9 CYS A H 3 +ATOM 901 H HA . CYS A 1 9 ? -0.685 -1.784 -0.738 1.00 0.00 ? ? ? ? ? ? 9 CYS A HA 3 +ATOM 902 H HB2 . CYS A 1 9 ? 1.199 -0.841 -2.185 1.00 0.00 ? ? ? ? ? ? 9 CYS A HB2 3 +ATOM 903 H HB3 . CYS A 1 9 ? 1.716 -1.794 -0.794 1.00 0.00 ? ? ? ? ? ? 9 CYS A HB3 3 +ATOM 904 N N . ALA A 1 10 ? -2.261 -2.552 -2.857 1.00 0.00 ? ? ? ? ? ? 10 ALA A N 3 +ATOM 905 C CA . ALA A 1 10 ? -3.074 -2.391 -4.096 1.00 0.00 ? ? ? ? ? ? 10 ALA A CA 3 +ATOM 906 C C . ALA A 1 10 ? -3.726 -1.011 -4.121 1.00 0.00 ? ? ? ? ? ? 10 ALA A C 3 +ATOM 907 O O . ALA A 1 10 ? -4.928 -0.879 -4.214 1.00 0.00 ? ? ? ? ? ? 10 ALA A O 3 +ATOM 908 C CB . ALA A 1 10 ? -4.133 -3.492 -4.034 1.00 0.00 ? ? ? ? ? ? 10 ALA A CB 3 +ATOM 909 H H . ALA A 1 10 ? -2.653 -2.965 -2.059 1.00 0.00 ? ? ? ? ? ? 10 ALA A H 3 +ATOM 910 H HA . ALA A 1 10 ? -2.453 -2.519 -4.965 1.00 0.00 ? ? ? ? ? ? 10 ALA A HA 3 +ATOM 911 H HB1 . ALA A 1 10 ? -3.686 -4.402 -3.664 1.00 0.00 ? ? ? ? ? ? 10 ALA A HB1 3 +ATOM 912 H HB2 . ALA A 1 10 ? -4.533 -3.662 -5.023 1.00 0.00 ? ? ? ? ? ? 10 ALA A HB2 3 +ATOM 913 H HB3 . ALA A 1 10 ? -4.930 -3.186 -3.372 1.00 0.00 ? ? ? ? ? ? 10 ALA A HB3 3 +ATOM 914 N N . GLY A 1 11 ? -2.929 0.015 -4.042 1.00 0.00 ? ? ? ? ? ? 11 GLY A N 3 +ATOM 915 C CA . GLY A 1 11 ? -3.475 1.403 -4.059 1.00 0.00 ? ? ? ? ? ? 11 GLY A CA 3 +ATOM 916 C C . GLY A 1 11 ? -3.972 1.742 -5.465 1.00 0.00 ? ? ? ? ? ? 11 GLY A C 3 +ATOM 917 O O . GLY A 1 11 ? -4.639 2.736 -5.672 1.00 0.00 ? ? ? ? ? ? 11 GLY A O 3 +ATOM 918 H H . GLY A 1 11 ? -1.966 -0.129 -3.973 1.00 0.00 ? ? ? ? ? ? 11 GLY A H 3 +ATOM 919 H HA2 . GLY A 1 11 ? -4.292 1.477 -3.358 1.00 0.00 ? ? ? ? ? ? 11 GLY A HA2 3 +ATOM 920 H HA3 . GLY A 1 11 ? -2.698 2.097 -3.779 1.00 0.00 ? ? ? ? ? ? 11 GLY A HA3 3 +ATOM 921 N N . VAL A 1 12 ? -3.659 0.924 -6.431 1.00 0.00 ? ? ? ? ? ? 12 VAL A N 3 +ATOM 922 C CA . VAL A 1 12 ? -4.125 1.205 -7.819 1.00 0.00 ? ? ? ? ? ? 12 VAL A CA 3 +ATOM 923 C C . VAL A 1 12 ? -5.637 1.422 -7.817 1.00 0.00 ? ? ? ? ? ? 12 VAL A C 3 +ATOM 924 O O . VAL A 1 12 ? -6.170 2.208 -8.575 1.00 0.00 ? ? ? ? ? ? 12 VAL A O 3 +ATOM 925 C CB . VAL A 1 12 ? -3.756 -0.040 -8.630 1.00 0.00 ? ? ? ? ? ? 12 VAL A CB 3 +ATOM 926 C CG1 . VAL A 1 12 ? -2.260 -0.017 -8.945 1.00 0.00 ? ? ? ? ? ? 12 VAL A CG1 3 +ATOM 927 C CG2 . VAL A 1 12 ? -4.084 -1.304 -7.827 1.00 0.00 ? ? ? ? ? ? 12 VAL A CG2 3 +ATOM 928 H H . VAL A 1 12 ? -3.126 0.123 -6.244 1.00 0.00 ? ? ? ? ? ? 12 VAL A H 3 +ATOM 929 H HA . VAL A 1 12 ? -3.619 2.070 -8.218 1.00 0.00 ? ? ? ? ? ? 12 VAL A HA 3 +ATOM 930 H HB . VAL A 1 12 ? -4.318 -0.043 -9.552 1.00 0.00 ? ? ? ? ? ? 12 VAL A HB 3 +ATOM 931 H HG11 . VAL A 1 12 ? -1.745 -0.714 -8.299 1.00 0.00 ? ? ? ? ? ? 12 VAL A HG11 3 +ATOM 932 H HG12 . VAL A 1 12 ? -1.872 0.978 -8.780 1.00 0.00 ? ? ? ? ? ? 12 VAL A HG12 3 +ATOM 933 H HG13 . VAL A 1 12 ? -2.103 -0.297 -9.976 1.00 0.00 ? ? ? ? ? ? 12 VAL A HG13 3 +ATOM 934 H HG21 . VAL A 1 12 ? -4.512 -1.029 -6.876 1.00 0.00 ? ? ? ? ? ? 12 VAL A HG21 3 +ATOM 935 H HG22 . VAL A 1 12 ? -3.180 -1.871 -7.664 1.00 0.00 ? ? ? ? ? ? 12 VAL A HG22 3 +ATOM 936 H HG23 . VAL A 1 12 ? -4.792 -1.906 -8.379 1.00 0.00 ? ? ? ? ? ? 12 VAL A HG23 3 +ATOM 937 N N . THR A 1 13 ? -6.326 0.730 -6.958 1.00 0.00 ? ? ? ? ? ? 13 THR A N 3 +ATOM 938 C CA . THR A 1 13 ? -7.806 0.880 -6.874 1.00 0.00 ? ? ? ? ? ? 13 THR A CA 3 +ATOM 939 C C . THR A 1 13 ? -8.215 1.185 -5.428 1.00 0.00 ? ? ? ? ? ? 13 THR A C 3 +ATOM 940 O O . THR A 1 13 ? -9.233 1.799 -5.174 1.00 0.00 ? ? ? ? ? ? 13 THR A O 3 +ATOM 941 C CB . THR A 1 13 ? -8.369 -0.469 -7.324 1.00 0.00 ? ? ? ? ? ? 13 THR A CB 3 +ATOM 942 O OG1 . THR A 1 13 ? -9.788 -0.421 -7.297 1.00 0.00 ? ? ? ? ? ? 13 THR A OG1 3 +ATOM 943 C CG2 . THR A 1 13 ? -7.876 -1.571 -6.383 1.00 0.00 ? ? ? ? ? ? 13 THR A CG2 3 +ATOM 944 H H . THR A 1 13 ? -5.863 0.110 -6.362 1.00 0.00 ? ? ? ? ? ? 13 THR A H 3 +ATOM 945 H HA . THR A 1 13 ? -8.145 1.662 -7.535 1.00 0.00 ? ? ? ? ? ? 13 THR A HA 3 +ATOM 946 H HB . THR A 1 13 ? -8.034 -0.684 -8.327 1.00 0.00 ? ? ? ? ? ? 13 THR A HB 3 +ATOM 947 H HG1 . THR A 1 13 ? -10.092 -0.183 -8.176 1.00 0.00 ? ? ? ? ? ? 13 THR A HG1 3 +ATOM 948 H HG21 . THR A 1 13 ? -7.619 -2.448 -6.961 1.00 0.00 ? ? ? ? ? ? 13 THR A HG21 3 +ATOM 949 H HG22 . THR A 1 13 ? -8.657 -1.820 -5.681 1.00 0.00 ? ? ? ? ? ? 13 THR A HG22 3 +ATOM 950 H HG23 . THR A 1 13 ? -7.007 -1.227 -5.847 1.00 0.00 ? ? ? ? ? ? 13 THR A HG23 3 +ATOM 951 N N . GLN A 1 14 ? -7.421 0.764 -4.479 1.00 0.00 ? ? ? ? ? ? 14 GLN A N 3 +ATOM 952 C CA . GLN A 1 14 ? -7.747 1.032 -3.049 1.00 0.00 ? ? ? ? ? ? 14 GLN A CA 3 +ATOM 953 C C . GLN A 1 14 ? -7.729 2.542 -2.786 1.00 0.00 ? ? ? ? ? ? 14 GLN A C 3 +ATOM 954 O O . GLN A 1 14 ? -7.210 3.311 -3.570 1.00 0.00 ? ? ? ? ? ? 14 GLN A O 3 +ATOM 955 C CB . GLN A 1 14 ? -6.639 0.321 -2.263 1.00 0.00 ? ? ? ? ? ? 14 GLN A CB 3 +ATOM 956 C CG . GLN A 1 14 ? -6.491 0.944 -0.872 1.00 0.00 ? ? ? ? ? ? 14 GLN A CG 3 +ATOM 957 C CD . GLN A 1 14 ? -5.550 0.083 -0.026 1.00 0.00 ? ? ? ? ? ? 14 GLN A CD 3 +ATOM 958 O OE1 . GLN A 1 14 ? -5.959 -0.487 0.967 1.00 0.00 ? ? ? ? ? ? 14 GLN A OE1 3 +ATOM 959 N NE2 . GLN A 1 14 ? -4.297 -0.037 -0.378 1.00 0.00 ? ? ? ? ? ? 14 GLN A NE2 3 +ATOM 960 H H . GLN A 1 14 ? -6.605 0.278 -4.707 1.00 0.00 ? ? ? ? ? ? 14 GLN A H 3 +ATOM 961 H HA . GLN A 1 14 ? -8.709 0.613 -2.796 1.00 0.00 ? ? ? ? ? ? 14 GLN A HA 3 +ATOM 962 H HB2 . GLN A 1 14 ? -6.886 -0.726 -2.161 1.00 0.00 ? ? ? ? ? ? 14 GLN A HB2 3 +ATOM 963 H HB3 . GLN A 1 14 ? -5.706 0.418 -2.794 1.00 0.00 ? ? ? ? ? ? 14 GLN A HB3 3 +ATOM 964 H HG2 . GLN A 1 14 ? -6.082 1.938 -0.967 1.00 0.00 ? ? ? ? ? ? 14 GLN A HG2 3 +ATOM 965 H HG3 . GLN A 1 14 ? -7.458 0.993 -0.396 1.00 0.00 ? ? ? ? ? ? 14 GLN A HG3 3 +ATOM 966 H HE21 . GLN A 1 14 ? -3.966 0.423 -1.177 1.00 0.00 ? ? ? ? ? ? 14 GLN A HE21 3 +ATOM 967 H HE22 . GLN A 1 14 ? -3.688 -0.589 0.158 1.00 0.00 ? ? ? ? ? ? 14 GLN A HE22 3 +ATOM 968 N N . LYS A 1 15 ? -8.292 2.971 -1.691 1.00 0.00 ? ? ? ? ? ? 15 LYS A N 3 +ATOM 969 C CA . LYS A 1 15 ? -8.307 4.430 -1.384 1.00 0.00 ? ? ? ? ? ? 15 LYS A CA 3 +ATOM 970 C C . LYS A 1 15 ? -7.014 4.840 -0.673 1.00 0.00 ? ? ? ? ? ? 15 LYS A C 3 +ATOM 971 O O . LYS A 1 15 ? -6.468 5.897 -0.917 1.00 0.00 ? ? ? ? ? ? 15 LYS A O 3 +ATOM 972 C CB . LYS A 1 15 ? -9.510 4.627 -0.461 1.00 0.00 ? ? ? ? ? ? 15 LYS A CB 3 +ATOM 973 C CG . LYS A 1 15 ? -10.796 4.280 -1.215 1.00 0.00 ? ? ? ? ? ? 15 LYS A CG 3 +ATOM 974 C CD . LYS A 1 15 ? -11.045 5.317 -2.310 1.00 0.00 ? ? ? ? ? ? 15 LYS A CD 3 +ATOM 975 C CE . LYS A 1 15 ? -11.386 4.605 -3.621 1.00 0.00 ? ? ? ? ? ? 15 LYS A CE 3 +ATOM 976 N NZ . LYS A 1 15 ? -12.486 3.664 -3.268 1.00 0.00 ? ? ? ? ? ? 15 LYS A NZ 3 +ATOM 977 H H . LYS A 1 15 ? -8.707 2.335 -1.070 1.00 0.00 ? ? ? ? ? ? 15 LYS A H 3 +ATOM 978 H HA . LYS A 1 15 ? -8.436 5.002 -2.286 1.00 0.00 ? ? ? ? ? ? 15 LYS A HA 3 +ATOM 979 H HB2 . LYS A 1 15 ? -9.412 3.983 0.400 1.00 0.00 ? ? ? ? ? ? 15 LYS A HB2 3 +ATOM 980 H HB3 . LYS A 1 15 ? -9.552 5.657 -0.139 1.00 0.00 ? ? ? ? ? ? 15 LYS A HB3 3 +ATOM 981 H HG2 . LYS A 1 15 ? -10.697 3.301 -1.662 1.00 0.00 ? ? ? ? ? ? 15 LYS A HG2 3 +ATOM 982 H HG3 . LYS A 1 15 ? -11.627 4.279 -0.527 1.00 0.00 ? ? ? ? ? ? 15 LYS A HG3 3 +ATOM 983 H HD2 . LYS A 1 15 ? -11.868 5.955 -2.022 1.00 0.00 ? ? ? ? ? ? 15 LYS A HD2 3 +ATOM 984 H HD3 . LYS A 1 15 ? -10.156 5.916 -2.450 1.00 0.00 ? ? ? ? ? ? 15 LYS A HD3 3 +ATOM 985 H HE2 . LYS A 1 15 ? -11.720 5.320 -4.360 1.00 0.00 ? ? ? ? ? ? 15 LYS A HE2 3 +ATOM 986 H HE3 . LYS A 1 15 ? -10.532 4.055 -3.984 1.00 0.00 ? ? ? ? ? ? 15 LYS A HE3 3 +ATOM 987 H HZ1 . LYS A 1 15 ? -12.087 2.732 -3.041 1.00 0.00 ? ? ? ? ? ? 15 LYS A HZ1 3 +ATOM 988 H HZ2 . LYS A 1 15 ? -13.137 3.576 -4.074 1.00 0.00 ? ? ? ? ? ? 15 LYS A HZ2 3 +ATOM 989 H HZ3 . LYS A 1 15 ? -13.002 4.029 -2.442 1.00 0.00 ? ? ? ? ? ? 15 LYS A HZ3 3 +ATOM 990 N N . ILE A 1 16 ? -6.525 4.013 0.205 1.00 0.00 ? ? ? ? ? ? 16 ILE A N 3 +ATOM 991 C CA . ILE A 1 16 ? -5.272 4.357 0.937 1.00 0.00 ? ? ? ? ? ? 16 ILE A CA 3 +ATOM 992 C C . ILE A 1 16 ? -4.111 3.486 0.441 1.00 0.00 ? ? ? ? ? ? 16 ILE A C 3 +ATOM 993 O O . ILE A 1 16 ? -4.060 2.303 0.714 1.00 0.00 ? ? ? ? ? ? 16 ILE A O 3 +ATOM 994 C CB . ILE A 1 16 ? -5.588 4.064 2.403 1.00 0.00 ? ? ? ? ? ? 16 ILE A CB 3 +ATOM 995 C CG1 . ILE A 1 16 ? -6.573 5.114 2.926 1.00 0.00 ? ? ? ? ? ? 16 ILE A CG1 3 +ATOM 996 C CG2 . ILE A 1 16 ? -4.301 4.119 3.224 1.00 0.00 ? ? ? ? ? ? 16 ILE A CG2 3 +ATOM 997 C CD1 . ILE A 1 16 ? -7.944 4.471 3.136 1.00 0.00 ? ? ? ? ? ? 16 ILE A CD1 3 +ATOM 998 H H . ILE A 1 16 ? -6.985 3.168 0.387 1.00 0.00 ? ? ? ? ? ? 16 ILE A H 3 +ATOM 999 H HA . ILE A 1 16 ? -5.039 5.402 0.813 1.00 0.00 ? ? ? ? ? ? 16 ILE A HA 3 +ATOM 1000 H HB . ILE A 1 16 ? -6.028 3.081 2.487 1.00 0.00 ? ? ? ? ? ? 16 ILE A HB 3 +ATOM 1001 H HG12 . ILE A 1 16 ? -6.212 5.510 3.865 1.00 0.00 ? ? ? ? ? ? 16 ILE A HG12 3 +ATOM 1002 H HG13 . ILE A 1 16 ? -6.660 5.915 2.208 1.00 0.00 ? ? ? ? ? ? 16 ILE A HG13 3 +ATOM 1003 H HG21 . ILE A 1 16 ? -3.772 5.034 3.002 1.00 0.00 ? ? ? ? ? ? 16 ILE A HG21 3 +ATOM 1004 H HG22 . ILE A 1 16 ? -3.677 3.273 2.976 1.00 0.00 ? ? ? ? ? ? 16 ILE A HG22 3 +ATOM 1005 H HG23 . ILE A 1 16 ? -4.544 4.092 4.276 1.00 0.00 ? ? ? ? ? ? 16 ILE A HG23 3 +ATOM 1006 H HD11 . ILE A 1 16 ? -8.285 4.039 2.207 1.00 0.00 ? ? ? ? ? ? 16 ILE A HD11 3 +ATOM 1007 H HD12 . ILE A 1 16 ? -8.649 5.223 3.463 1.00 0.00 ? ? ? ? ? ? 16 ILE A HD12 3 +ATOM 1008 H HD13 . ILE A 1 16 ? -7.869 3.698 3.887 1.00 0.00 ? ? ? ? ? ? 16 ILE A HD13 3 +ATOM 1009 N N . PRO A 1 17 ? -3.220 4.109 -0.285 1.00 0.00 ? ? ? ? ? ? 17 PRO A N 3 +ATOM 1010 C CA . PRO A 1 17 ? -2.045 3.392 -0.843 1.00 0.00 ? ? ? ? ? ? 17 PRO A CA 3 +ATOM 1011 C C . PRO A 1 17 ? -0.980 3.142 0.233 1.00 0.00 ? ? ? ? ? ? 17 PRO A C 3 +ATOM 1012 O O . PRO A 1 17 ? -1.099 3.578 1.362 1.00 0.00 ? ? ? ? ? ? 17 PRO A O 3 +ATOM 1013 C CB . PRO A 1 17 ? -1.518 4.352 -1.904 1.00 0.00 ? ? ? ? ? ? 17 PRO A CB 3 +ATOM 1014 C CG . PRO A 1 17 ? -1.976 5.710 -1.474 1.00 0.00 ? ? ? ? ? ? 17 PRO A CG 3 +ATOM 1015 C CD . PRO A 1 17 ? -3.230 5.528 -0.657 1.00 0.00 ? ? ? ? ? ? 17 PRO A CD 3 +ATOM 1016 H HA . PRO A 1 17 ? -2.347 2.466 -1.302 1.00 0.00 ? ? ? ? ? ? 17 PRO A HA 3 +ATOM 1017 H HB2 . PRO A 1 17 ? -0.438 4.312 -1.942 1.00 0.00 ? ? ? ? ? ? 17 PRO A HB2 3 +ATOM 1018 H HB3 . PRO A 1 17 ? -1.938 4.111 -2.869 1.00 0.00 ? ? ? ? ? ? 17 PRO A HB3 3 +ATOM 1019 H HG2 . PRO A 1 17 ? -1.210 6.184 -0.875 1.00 0.00 ? ? ? ? ? ? 17 PRO A HG2 3 +ATOM 1020 H HG3 . PRO A 1 17 ? -2.194 6.317 -2.339 1.00 0.00 ? ? ? ? ? ? 17 PRO A HG3 3 +ATOM 1021 H HD2 . PRO A 1 17 ? -3.198 6.154 0.226 1.00 0.00 ? ? ? ? ? ? 17 PRO A HD2 3 +ATOM 1022 H HD3 . PRO A 1 17 ? -4.104 5.750 -1.248 1.00 0.00 ? ? ? ? ? ? 17 PRO A HD3 3 +ATOM 1023 N N . CYS A 1 18 ? 0.061 2.433 -0.121 1.00 0.00 ? ? ? ? ? ? 18 CYS A N 3 +ATOM 1024 C CA . CYS A 1 18 ? 1.152 2.132 0.856 1.00 0.00 ? ? ? ? ? ? 18 CYS A CA 3 +ATOM 1025 C C . CYS A 1 18 ? 1.837 3.422 1.329 1.00 0.00 ? ? ? ? ? ? 18 CYS A C 3 +ATOM 1026 O O . CYS A 1 18 ? 2.419 4.156 0.558 1.00 0.00 ? ? ? ? ? ? 18 CYS A O 3 +ATOM 1027 C CB . CYS A 1 18 ? 2.120 1.232 0.072 1.00 0.00 ? ? ? ? ? ? 18 CYS A CB 3 +ATOM 1028 S SG . CYS A 1 18 ? 3.752 1.202 0.863 1.00 0.00 ? ? ? ? ? ? 18 CYS A SG 3 +ATOM 1029 H H . CYS A 1 18 ? 0.124 2.093 -1.038 1.00 0.00 ? ? ? ? ? ? 18 CYS A H 3 +ATOM 1030 H HA . CYS A 1 18 ? 0.762 1.591 1.702 1.00 0.00 ? ? ? ? ? ? 18 CYS A HA 3 +ATOM 1031 H HB2 . CYS A 1 18 ? 1.725 0.229 0.038 1.00 0.00 ? ? ? ? ? ? 18 CYS A HB2 3 +ATOM 1032 H HB3 . CYS A 1 18 ? 2.218 1.611 -0.936 1.00 0.00 ? ? ? ? ? ? 18 CYS A HB3 3 +ATOM 1033 N N . CYS A 1 19 ? 1.780 3.674 2.609 1.00 0.00 ? ? ? ? ? ? 19 CYS A N 3 +ATOM 1034 C CA . CYS A 1 19 ? 2.433 4.888 3.187 1.00 0.00 ? ? ? ? ? ? 19 CYS A CA 3 +ATOM 1035 C C . CYS A 1 19 ? 3.797 5.014 2.557 1.00 0.00 ? ? ? ? ? ? 19 CYS A C 3 +ATOM 1036 O O . CYS A 1 19 ? 4.281 6.089 2.261 1.00 0.00 ? ? ? ? ? ? 19 CYS A O 3 +ATOM 1037 C CB . CYS A 1 19 ? 2.560 4.589 4.682 1.00 0.00 ? ? ? ? ? ? 19 CYS A CB 3 +ATOM 1038 S SG . CYS A 1 19 ? 2.178 6.071 5.645 1.00 0.00 ? ? ? ? ? ? 19 CYS A SG 3 +ATOM 1039 H H . CYS A 1 19 ? 1.326 3.052 3.190 1.00 0.00 ? ? ? ? ? ? 19 CYS A H 3 +ATOM 1040 H HA . CYS A 1 19 ? 1.842 5.773 3.018 1.00 0.00 ? ? ? ? ? ? 19 CYS A HA 3 +ATOM 1041 H HB2 . CYS A 1 19 ? 1.870 3.801 4.949 1.00 0.00 ? ? ? ? ? ? 19 CYS A HB2 3 +ATOM 1042 H HB3 . CYS A 1 19 ? 3.568 4.270 4.899 1.00 0.00 ? ? ? ? ? ? 19 CYS A HB3 3 +ATOM 1043 N N . GLY A 1 20 ? 4.390 3.895 2.312 1.00 0.00 ? ? ? ? ? ? 20 GLY A N 3 +ATOM 1044 C CA . GLY A 1 20 ? 5.711 3.885 1.649 1.00 0.00 ? ? ? ? ? ? 20 GLY A CA 3 +ATOM 1045 C C . GLY A 1 20 ? 5.437 3.771 0.163 1.00 0.00 ? ? ? ? ? ? 20 GLY A C 3 +ATOM 1046 O O . GLY A 1 20 ? 4.867 4.658 -0.440 1.00 0.00 ? ? ? ? ? ? 20 GLY A O 3 +ATOM 1047 H H . GLY A 1 20 ? 3.937 3.047 2.535 1.00 0.00 ? ? ? ? ? ? 20 GLY A H 3 +ATOM 1048 H HA2 . GLY A 1 20 ? 6.239 4.804 1.864 1.00 0.00 ? ? ? ? ? ? 20 GLY A HA2 3 +ATOM 1049 H HA3 . GLY A 1 20 ? 6.286 3.036 1.979 1.00 0.00 ? ? ? ? ? ? 20 GLY A HA3 3 +ATOM 1050 N N . SER A 1 21 ? 5.787 2.677 -0.431 1.00 0.00 ? ? ? ? ? ? 21 SER A N 3 +ATOM 1051 C CA . SER A 1 21 ? 5.480 2.520 -1.868 1.00 0.00 ? ? ? ? ? ? 21 SER A CA 3 +ATOM 1052 C C . SER A 1 21 ? 5.079 1.075 -2.157 1.00 0.00 ? ? ? ? ? ? 21 SER A C 3 +ATOM 1053 O O . SER A 1 21 ? 5.348 0.178 -1.382 1.00 0.00 ? ? ? ? ? ? 21 SER A O 3 +ATOM 1054 C CB . SER A 1 21 ? 6.760 2.902 -2.609 1.00 0.00 ? ? ? ? ? ? 21 SER A CB 3 +ATOM 1055 O OG . SER A 1 21 ? 6.566 4.145 -3.270 1.00 0.00 ? ? ? ? ? ? 21 SER A OG 3 +ATOM 1056 H H . SER A 1 21 ? 6.213 1.952 0.072 1.00 0.00 ? ? ? ? ? ? 21 SER A H 3 +ATOM 1057 H HA . SER A 1 21 ? 4.674 3.188 -2.133 1.00 0.00 ? ? ? ? ? ? 21 SER A HA 3 +ATOM 1058 H HB2 . SER A 1 21 ? 7.571 2.997 -1.907 1.00 0.00 ? ? ? ? ? ? 21 SER A HB2 3 +ATOM 1059 H HB3 . SER A 1 21 ? 7.001 2.131 -3.330 1.00 0.00 ? ? ? ? ? ? 21 SER A HB3 3 +ATOM 1060 H HG . SER A 1 21 ? 5.628 4.245 -3.444 1.00 0.00 ? ? ? ? ? ? 21 SER A HG 3 +ATOM 1061 N N . CYS A 1 22 ? 4.435 0.838 -3.263 1.00 0.00 ? ? ? ? ? ? 22 CYS A N 3 +ATOM 1062 C CA . CYS A 1 22 ? 4.020 -0.553 -3.586 1.00 0.00 ? ? ? ? ? ? 22 CYS A CA 3 +ATOM 1063 C C . CYS A 1 22 ? 5.072 -1.231 -4.465 1.00 0.00 ? ? ? ? ? ? 22 CYS A C 3 +ATOM 1064 O O . CYS A 1 22 ? 5.003 -1.193 -5.678 1.00 0.00 ? ? ? ? ? ? 22 CYS A O 3 +ATOM 1065 C CB . CYS A 1 22 ? 2.701 -0.413 -4.343 1.00 0.00 ? ? ? ? ? ? 22 CYS A CB 3 +ATOM 1066 S SG . CYS A 1 22 ? 2.024 -2.060 -4.659 1.00 0.00 ? ? ? ? ? ? 22 CYS A SG 3 +ATOM 1067 H H . CYS A 1 22 ? 4.222 1.571 -3.877 1.00 0.00 ? ? ? ? ? ? 22 CYS A H 3 +ATOM 1068 H HA . CYS A 1 22 ? 3.868 -1.118 -2.679 1.00 0.00 ? ? ? ? ? ? 22 CYS A HA 3 +ATOM 1069 H HB2 . CYS A 1 22 ? 2.002 0.158 -3.750 1.00 0.00 ? ? ? ? ? ? 22 CYS A HB2 3 +ATOM 1070 H HB3 . CYS A 1 22 ? 2.875 0.091 -5.282 1.00 0.00 ? ? ? ? ? ? 22 CYS A HB3 3 +ATOM 1071 N N . VAL A 1 23 ? 6.039 -1.860 -3.859 1.00 0.00 ? ? ? ? ? ? 23 VAL A N 3 +ATOM 1072 C CA . VAL A 1 23 ? 7.091 -2.553 -4.657 1.00 0.00 ? ? ? ? ? ? 23 VAL A CA 3 +ATOM 1073 C C . VAL A 1 23 ? 6.953 -4.063 -4.491 1.00 0.00 ? ? ? ? ? ? 23 VAL A C 3 +ATOM 1074 O O . VAL A 1 23 ? 6.831 -4.573 -3.395 1.00 0.00 ? ? ? ? ? ? 23 VAL A O 3 +ATOM 1075 C CB . VAL A 1 23 ? 8.434 -2.070 -4.102 1.00 0.00 ? ? ? ? ? ? 23 VAL A CB 3 +ATOM 1076 C CG1 . VAL A 1 23 ? 8.785 -0.715 -4.719 1.00 0.00 ? ? ? ? ? ? 23 VAL A CG1 3 +ATOM 1077 C CG2 . VAL A 1 23 ? 8.354 -1.927 -2.581 1.00 0.00 ? ? ? ? ? ? 23 VAL A CG2 3 +ATOM 1078 H H . VAL A 1 23 ? 6.067 -1.883 -2.882 1.00 0.00 ? ? ? ? ? ? 23 VAL A H 3 +ATOM 1079 H HA . VAL A 1 23 ? 7.004 -2.287 -5.698 1.00 0.00 ? ? ? ? ? ? 23 VAL A HA 3 +ATOM 1080 H HB . VAL A 1 23 ? 9.201 -2.787 -4.355 1.00 0.00 ? ? ? ? ? ? 23 VAL A HB 3 +ATOM 1081 H HG11 . VAL A 1 23 ? 8.784 -0.799 -5.795 1.00 0.00 ? ? ? ? ? ? 23 VAL A HG11 3 +ATOM 1082 H HG12 . VAL A 1 23 ? 9.764 -0.409 -4.382 1.00 0.00 ? ? ? ? ? ? 23 VAL A HG12 3 +ATOM 1083 H HG13 . VAL A 1 23 ? 8.053 0.018 -4.414 1.00 0.00 ? ? ? ? ? ? 23 VAL A HG13 3 +ATOM 1084 H HG21 . VAL A 1 23 ? 9.347 -1.989 -2.163 1.00 0.00 ? ? ? ? ? ? 23 VAL A HG21 3 +ATOM 1085 H HG22 . VAL A 1 23 ? 7.742 -2.719 -2.176 1.00 0.00 ? ? ? ? ? ? 23 VAL A HG22 3 +ATOM 1086 H HG23 . VAL A 1 23 ? 7.917 -0.971 -2.334 1.00 0.00 ? ? ? ? ? ? 23 VAL A HG23 3 +ATOM 1087 N N . ARG A 1 24 ? 6.961 -4.781 -5.577 1.00 0.00 ? ? ? ? ? ? 24 ARG A N 3 +ATOM 1088 C CA . ARG A 1 24 ? 6.816 -6.258 -5.499 1.00 0.00 ? ? ? ? ? ? 24 ARG A CA 3 +ATOM 1089 C C . ARG A 1 24 ? 5.442 -6.603 -4.949 1.00 0.00 ? ? ? ? ? ? 24 ARG A C 3 +ATOM 1090 O O . ARG A 1 24 ? 5.249 -7.581 -4.256 1.00 0.00 ? ? ? ? ? ? 24 ARG A O 3 +ATOM 1091 C CB . ARG A 1 24 ? 7.927 -6.734 -4.563 1.00 0.00 ? ? ? ? ? ? 24 ARG A CB 3 +ATOM 1092 C CG . ARG A 1 24 ? 8.102 -8.247 -4.703 1.00 0.00 ? ? ? ? ? ? 24 ARG A CG 3 +ATOM 1093 C CD . ARG A 1 24 ? 8.126 -8.887 -3.312 1.00 0.00 ? ? ? ? ? ? 24 ARG A CD 3 +ATOM 1094 N NE . ARG A 1 24 ? 9.565 -9.155 -3.037 1.00 0.00 ? ? ? ? ? ? 24 ARG A NE 3 +ATOM 1095 C CZ . ARG A 1 24 ? 10.225 -9.993 -3.789 1.00 0.00 ? ? ? ? ? ? 24 ARG A CZ 3 +ATOM 1096 N NH1 . ARG A 1 24 ? 9.912 -11.260 -3.783 1.00 0.00 ? ? ? ? ? ? 24 ARG A NH1 3 +ATOM 1097 N NH2 . ARG A 1 24 ? 11.199 -9.563 -4.544 1.00 0.00 ? ? ? ? ? ? 24 ARG A NH2 3 +ATOM 1098 H H . ARG A 1 24 ? 7.052 -4.345 -6.450 1.00 0.00 ? ? ? ? ? ? 24 ARG A H 3 +ATOM 1099 H HA . ARG A 1 24 ? 6.928 -6.683 -6.474 1.00 0.00 ? ? ? ? ? ? 24 ARG A HA 3 +ATOM 1100 H HB2 . ARG A 1 24 ? 8.851 -6.238 -4.821 1.00 0.00 ? ? ? ? ? ? 24 ARG A HB2 3 +ATOM 1101 H HB3 . ARG A 1 24 ? 7.664 -6.498 -3.543 1.00 0.00 ? ? ? ? ? ? 24 ARG A HB3 3 +ATOM 1102 H HG2 . ARG A 1 24 ? 7.280 -8.652 -5.274 1.00 0.00 ? ? ? ? ? ? 24 ARG A HG2 3 +ATOM 1103 H HG3 . ARG A 1 24 ? 9.031 -8.457 -5.210 1.00 0.00 ? ? ? ? ? ? 24 ARG A HG3 3 +ATOM 1104 H HD2 . ARG A 1 24 ? 7.722 -8.203 -2.579 1.00 0.00 ? ? ? ? ? ? 24 ARG A HD2 3 +ATOM 1105 H HD3 . ARG A 1 24 ? 7.572 -9.811 -3.314 1.00 0.00 ? ? ? ? ? ? 24 ARG A HD3 3 +ATOM 1106 H HE . ARG A 1 24 ? 10.015 -8.703 -2.293 1.00 0.00 ? ? ? ? ? ? 24 ARG A HE 3 +ATOM 1107 H HH11 . ARG A 1 24 ? 9.166 -11.588 -3.203 1.00 0.00 ? ? ? ? ? ? 24 ARG A HH11 3 +ATOM 1108 H HH12 . ARG A 1 24 ? 10.419 -11.902 -4.358 1.00 0.00 ? ? ? ? ? ? 24 ARG A HH12 3 +ATOM 1109 H HH21 . ARG A 1 24 ? 11.437 -8.592 -4.547 1.00 0.00 ? ? ? ? ? ? 24 ARG A HH21 3 +ATOM 1110 H HH22 . ARG A 1 24 ? 11.705 -10.204 -5.121 1.00 0.00 ? ? ? ? ? ? 24 ARG A HH22 3 +ATOM 1111 N N . GLY A 1 25 ? 4.495 -5.785 -5.269 1.00 0.00 ? ? ? ? ? ? 25 GLY A N 3 +ATOM 1112 C CA . GLY A 1 25 ? 3.105 -6.010 -4.796 1.00 0.00 ? ? ? ? ? ? 25 GLY A CA 3 +ATOM 1113 C C . GLY A 1 25 ? 3.085 -5.923 -3.279 1.00 0.00 ? ? ? ? ? ? 25 GLY A C 3 +ATOM 1114 O O . GLY A 1 25 ? 2.204 -6.444 -2.626 1.00 0.00 ? ? ? ? ? ? 25 GLY A O 3 +ATOM 1115 H H . GLY A 1 25 ? 4.707 -5.015 -5.822 1.00 0.00 ? ? ? ? ? ? 25 GLY A H 3 +ATOM 1116 H HA2 . GLY A 1 25 ? 2.453 -5.255 -5.214 1.00 0.00 ? ? ? ? ? ? 25 GLY A HA2 3 +ATOM 1117 H HA3 . GLY A 1 25 ? 2.770 -6.989 -5.103 1.00 0.00 ? ? ? ? ? ? 25 GLY A HA3 3 +ATOM 1118 N N . LYS A 1 26 ? 4.060 -5.272 -2.707 1.00 0.00 ? ? ? ? ? ? 26 LYS A N 3 +ATOM 1119 C CA . LYS A 1 26 ? 4.092 -5.167 -1.233 1.00 0.00 ? ? ? ? ? ? 26 LYS A CA 3 +ATOM 1120 C C . LYS A 1 26 ? 4.550 -3.774 -0.783 1.00 0.00 ? ? ? ? ? ? 26 LYS A C 3 +ATOM 1121 O O . LYS A 1 26 ? 5.428 -3.174 -1.367 1.00 0.00 ? ? ? ? ? ? 26 LYS A O 3 +ATOM 1122 C CB . LYS A 1 26 ? 5.088 -6.235 -0.784 1.00 0.00 ? ? ? ? ? ? 26 LYS A CB 3 +ATOM 1123 C CG . LYS A 1 26 ? 4.776 -6.656 0.653 1.00 0.00 ? ? ? ? ? ? 26 LYS A CG 3 +ATOM 1124 C CD . LYS A 1 26 ? 5.847 -7.633 1.142 1.00 0.00 ? ? ? ? ? ? 26 LYS A CD 3 +ATOM 1125 C CE . LYS A 1 26 ? 7.053 -6.849 1.665 1.00 0.00 ? ? ? ? ? ? 26 LYS A CE 3 +ATOM 1126 N NZ . LYS A 1 26 ? 8.180 -7.241 0.776 1.00 0.00 ? ? ? ? ? ? 26 LYS A NZ 3 +ATOM 1127 H H . LYS A 1 26 ? 4.763 -4.863 -3.248 1.00 0.00 ? ? ? ? ? ? 26 LYS A H 3 +ATOM 1128 H HA . LYS A 1 26 ? 3.121 -5.386 -0.839 1.00 0.00 ? ? ? ? ? ? 26 LYS A HA 3 +ATOM 1129 H HB2 . LYS A 1 26 ? 5.010 -7.094 -1.436 1.00 0.00 ? ? ? ? ? ? 26 LYS A HB2 3 +ATOM 1130 H HB3 . LYS A 1 26 ? 6.090 -5.837 -0.832 1.00 0.00 ? ? ? ? ? ? 26 LYS A HB3 3 +ATOM 1131 H HG2 . LYS A 1 26 ? 4.766 -5.782 1.289 1.00 0.00 ? ? ? ? ? ? 26 LYS A HG2 3 +ATOM 1132 H HG3 . LYS A 1 26 ? 3.811 -7.136 0.687 1.00 0.00 ? ? ? ? ? ? 26 LYS A HG3 3 +ATOM 1133 H HD2 . LYS A 1 26 ? 5.441 -8.244 1.935 1.00 0.00 ? ? ? ? ? ? 26 LYS A HD2 3 +ATOM 1134 H HD3 . LYS A 1 26 ? 6.158 -8.264 0.323 1.00 0.00 ? ? ? ? ? ? 26 LYS A HD3 3 +ATOM 1135 H HE2 . LYS A 1 26 ? 6.867 -5.786 1.597 1.00 0.00 ? ? ? ? ? ? 26 LYS A HE2 3 +ATOM 1136 H HE3 . LYS A 1 26 ? 7.271 -7.129 2.684 1.00 0.00 ? ? ? ? ? ? 26 LYS A HE3 3 +ATOM 1137 H HZ1 . LYS A 1 26 ? 7.811 -7.489 -0.164 1.00 0.00 ? ? ? ? ? ? 26 LYS A HZ1 3 +ATOM 1138 H HZ2 . LYS A 1 26 ? 8.673 -8.063 1.184 1.00 0.00 ? ? ? ? ? ? 26 LYS A HZ2 3 +ATOM 1139 H HZ3 . LYS A 1 26 ? 8.845 -6.447 0.687 1.00 0.00 ? ? ? ? ? ? 26 LYS A HZ3 3 +ATOM 1140 N N . CYS A 1 27 ? 3.961 -3.271 0.267 1.00 0.00 ? ? ? ? ? ? 27 CYS A N 3 +ATOM 1141 C CA . CYS A 1 27 ? 4.345 -1.929 0.793 1.00 0.00 ? ? ? ? ? ? 27 CYS A CA 3 +ATOM 1142 C C . CYS A 1 27 ? 5.761 -1.985 1.368 1.00 0.00 ? ? ? ? ? ? 27 CYS A C 3 +ATOM 1143 O O . CYS A 1 27 ? 5.970 -2.349 2.506 1.00 0.00 ? ? ? ? ? ? 27 CYS A O 3 +ATOM 1144 C CB . CYS A 1 27 ? 3.316 -1.637 1.888 1.00 0.00 ? ? ? ? ? ? 27 CYS A CB 3 +ATOM 1145 S SG . CYS A 1 27 ? 3.522 0.054 2.512 1.00 0.00 ? ? ? ? ? ? 27 CYS A SG 3 +ATOM 1146 H H . CYS A 1 27 ? 3.267 -3.786 0.719 1.00 0.00 ? ? ? ? ? ? 27 CYS A H 3 +ATOM 1147 H HA . CYS A 1 27 ? 4.281 -1.182 0.021 1.00 0.00 ? ? ? ? ? ? 27 CYS A HA 3 +ATOM 1148 H HB2 . CYS A 1 27 ? 2.322 -1.746 1.483 1.00 0.00 ? ? ? ? ? ? 27 CYS A HB2 3 +ATOM 1149 H HB3 . CYS A 1 27 ? 3.450 -2.337 2.699 1.00 0.00 ? ? ? ? ? ? 27 CYS A HB3 3 +ATOM 1150 N N . SER A 1 28 ? 6.738 -1.639 0.583 1.00 0.00 ? ? ? ? ? ? 28 SER A N 3 +ATOM 1151 C CA . SER A 1 28 ? 8.145 -1.677 1.082 1.00 0.00 ? ? ? ? ? ? 28 SER A CA 3 +ATOM 1152 C C . SER A 1 28 ? 8.220 -1.081 2.491 1.00 0.00 ? ? ? ? ? ? 28 SER A C 3 +ATOM 1153 O O . SER A 1 28 ? 9.082 -1.502 3.245 1.00 0.00 ? ? ? ? ? ? 28 SER A O 3 +ATOM 1154 C CB . SER A 1 28 ? 8.944 -0.825 0.094 1.00 0.00 ? ? ? ? ? ? 28 SER A CB 3 +ATOM 1155 O OG . SER A 1 28 ? 9.649 0.188 0.802 1.00 0.00 ? ? ? ? ? ? 28 SER A OG 3 +ATOM 1156 O OXT . SER A 1 28 ? 7.417 -0.214 2.789 1.00 0.00 ? ? ? ? ? ? 28 SER A OXT 3 +ATOM 1157 H H . SER A 1 28 ? 6.547 -1.359 -0.336 1.00 0.00 ? ? ? ? ? ? 28 SER A H 3 +ATOM 1158 H HA . SER A 1 28 ? 8.517 -2.689 1.081 1.00 0.00 ? ? ? ? ? ? 28 SER A HA 3 +ATOM 1159 H HB2 . SER A 1 28 ? 9.651 -1.446 -0.429 1.00 0.00 ? ? ? ? ? ? 28 SER A HB2 3 +ATOM 1160 H HB3 . SER A 1 28 ? 8.267 -0.374 -0.619 1.00 0.00 ? ? ? ? ? ? 28 SER A HB3 3 +ATOM 1161 H HG . SER A 1 28 ? 9.434 1.033 0.401 1.00 0.00 ? ? ? ? ? ? 28 SER A HG 3 +# +loop_ +_pdbx_poly_seq_scheme.asym_id +_pdbx_poly_seq_scheme.entity_id +_pdbx_poly_seq_scheme.seq_id +_pdbx_poly_seq_scheme.mon_id +_pdbx_poly_seq_scheme.ndb_seq_num +_pdbx_poly_seq_scheme.pdb_seq_num +_pdbx_poly_seq_scheme.auth_seq_num +_pdbx_poly_seq_scheme.pdb_mon_id +_pdbx_poly_seq_scheme.auth_mon_id +_pdbx_poly_seq_scheme.pdb_strand_id +_pdbx_poly_seq_scheme.pdb_ins_code +_pdbx_poly_seq_scheme.hetero +A 1 1 ARG 1 1 1 ARG ARG A . n +A 1 2 CYS 2 2 2 CYS CYS A . n +A 1 3 LEU 3 3 3 LEU LEU A . n +A 1 4 PRO 4 4 4 PRO PRO A . n +A 1 5 SER 5 5 5 SER SER A . n +A 1 6 GLY 6 6 6 GLY GLY A . n +A 1 7 LYS 7 7 7 LYS LYS A . n +A 1 8 ALA 8 8 8 ALA ALA A . n +A 1 9 CYS 9 9 9 CYS CYS A . n +A 1 10 ALA 10 10 10 ALA ALA A . n +A 1 11 GLY 11 11 11 GLY GLY A . n +A 1 12 VAL 12 12 12 VAL VAL A . n +A 1 13 THR 13 13 13 THR THR A . n +A 1 14 GLN 14 14 14 GLN GLN A . n +A 1 15 LYS 15 15 15 LYS LYS A . n +A 1 16 ILE 16 16 16 ILE ILE A . n +A 1 17 PRO 17 17 17 PRO PRO A . n +A 1 18 CYS 18 18 18 CYS CYS A . n +A 1 19 CYS 19 19 19 CYS CYS A . n +A 1 20 GLY 20 20 20 GLY GLY A . n +A 1 21 SER 21 21 21 SER SER A . n +A 1 22 CYS 22 22 22 CYS CYS A . n +A 1 23 VAL 23 23 23 VAL VAL A . n +A 1 24 ARG 24 24 24 ARG ARG A . n +A 1 25 GLY 25 25 25 GLY GLY A . n +A 1 26 LYS 26 26 26 LYS LYS A . n +A 1 27 CYS 27 27 27 CYS CYS A . n +A 1 28 SER 28 28 28 SER SER A . n +# +loop_ +_pdbx_version.entry_id +_pdbx_version.revision_date +_pdbx_version.major_version +_pdbx_version.minor_version +_pdbx_version.revision_type +_pdbx_version.details +1V5A 2008-04-27 3 2 'Version format compliance' 'compliance with PDB format V.3.15' +1V5A 2011-07-13 4 0000 'Version format compliance' 'compliance with PDB Exchange Dictionary V4' +# +loop_ +_pdbx_validate_torsion.id +_pdbx_validate_torsion.PDB_model_num +_pdbx_validate_torsion.auth_comp_id +_pdbx_validate_torsion.auth_asym_id +_pdbx_validate_torsion.auth_seq_id +_pdbx_validate_torsion.PDB_ins_code +_pdbx_validate_torsion.phi +_pdbx_validate_torsion.psi +1 1 SER A 5 ? -40.11 159.73 +2 1 VAL A 12 ? -39.28 -28.86 +3 1 THR A 13 ? -89.78 38.64 +4 2 SER A 5 ? -40.58 157.30 +5 2 CYS A 9 ? -147.37 45.41 +6 2 ALA A 10 ? -103.84 61.72 +7 3 CYS A 2 ? -176.96 145.67 +8 3 SER A 5 ? -39.32 161.66 +9 3 ALA A 8 ? -43.20 165.64 +10 3 CYS A 27 ? -67.92 94.45 +11 4 SER A 5 ? -39.68 162.23 +12 4 ALA A 8 ? -40.52 160.72 +13 5 SER A 5 ? -39.62 161.05 +14 5 ALA A 10 ? -107.22 68.16 +15 5 VAL A 12 ? -36.60 -33.41 +16 5 THR A 13 ? -88.46 42.73 +17 6 SER A 5 ? -38.70 156.82 +18 6 ALA A 10 ? -110.27 63.14 +19 6 GLN A 14 ? -37.15 158.10 +20 6 CYS A 27 ? -69.92 81.04 +21 7 CYS A 2 ? 175.39 145.43 +22 7 SER A 5 ? -39.28 153.48 +23 7 THR A 13 ? -137.16 -30.19 +24 8 SER A 5 ? -38.73 151.01 +25 8 CYS A 9 ? -160.72 73.02 +26 8 ALA A 10 ? -119.28 72.17 +27 8 VAL A 12 ? 81.49 -30.88 +28 8 GLN A 14 ? -41.34 160.36 +29 9 ALA A 8 ? -59.70 103.23 +30 9 ALA A 10 ? -118.66 64.00 +31 9 THR A 13 ? -88.29 38.01 +32 10 CYS A 2 ? 46.14 140.70 +33 10 SER A 5 ? -43.65 151.24 +34 10 PRO A 17 ? -78.28 -165.78 +35 10 CYS A 27 ? -52.90 107.17 +36 11 SER A 5 ? -39.46 158.35 +37 11 CYS A 9 ? -123.59 -91.06 +38 11 ALA A 10 ? -162.27 -135.42 +39 11 VAL A 12 ? -149.98 -39.16 +40 12 CYS A 2 ? 174.32 138.90 +41 12 SER A 5 ? -38.49 152.93 +42 12 ALA A 8 ? -42.03 160.10 +43 12 ARG A 24 ? 36.93 30.43 +44 13 CYS A 2 ? -35.45 147.78 +45 13 SER A 5 ? -39.71 164.42 +46 13 ALA A 8 ? -47.57 169.09 +47 13 VAL A 12 ? 174.12 -33.89 +48 13 GLN A 14 ? -56.89 173.87 +49 14 CYS A 2 ? -174.34 146.97 +50 14 SER A 5 ? -40.88 168.52 +51 14 CYS A 9 ? -115.67 -85.98 +52 14 ALA A 10 ? -162.08 -137.69 +53 14 VAL A 12 ? -168.70 -33.11 +54 15 CYS A 2 ? -177.53 145.22 +55 15 SER A 5 ? -42.60 169.28 +56 15 ALA A 8 ? -39.19 145.05 +57 15 CYS A 9 ? -119.91 59.90 +58 15 ARG A 24 ? 10.28 44.58 +# +loop_ +_pdbx_validate_planes.id +_pdbx_validate_planes.PDB_model_num +_pdbx_validate_planes.auth_comp_id +_pdbx_validate_planes.auth_asym_id +_pdbx_validate_planes.auth_seq_id +_pdbx_validate_planes.PDB_ins_code +_pdbx_validate_planes.rmsd +_pdbx_validate_planes.type +1 1 ARG A 1 ? 0.271 'SIDE CHAIN' +2 1 ARG A 24 ? 0.304 'SIDE CHAIN' +3 2 ARG A 1 ? 0.301 'SIDE CHAIN' +4 2 ARG A 24 ? 0.157 'SIDE CHAIN' +5 3 ARG A 1 ? 0.290 'SIDE CHAIN' +6 3 ARG A 24 ? 0.289 'SIDE CHAIN' +7 4 ARG A 1 ? 0.253 'SIDE CHAIN' +8 4 ARG A 24 ? 0.315 'SIDE CHAIN' +9 5 ARG A 24 ? 0.295 'SIDE CHAIN' +10 6 ARG A 1 ? 0.170 'SIDE CHAIN' +11 6 ARG A 24 ? 0.134 'SIDE CHAIN' +12 7 ARG A 1 ? 0.281 'SIDE CHAIN' +13 7 ARG A 24 ? 0.221 'SIDE CHAIN' +14 8 ARG A 1 ? 0.315 'SIDE CHAIN' +15 8 ARG A 24 ? 0.157 'SIDE CHAIN' +16 9 ARG A 24 ? 0.255 'SIDE CHAIN' +17 10 ARG A 1 ? 0.317 'SIDE CHAIN' +18 10 ARG A 24 ? 0.317 'SIDE CHAIN' +19 11 ARG A 1 ? 0.239 'SIDE CHAIN' +20 11 ARG A 24 ? 0.316 'SIDE CHAIN' +21 12 ARG A 1 ? 0.311 'SIDE CHAIN' +22 12 ARG A 24 ? 0.245 'SIDE CHAIN' +23 13 ARG A 1 ? 0.109 'SIDE CHAIN' +24 13 ARG A 24 ? 0.297 'SIDE CHAIN' +25 14 ARG A 1 ? 0.314 'SIDE CHAIN' +26 14 ARG A 24 ? 0.145 'SIDE CHAIN' +27 15 ARG A 1 ? 0.311 'SIDE CHAIN' +28 15 ARG A 24 ? 0.160 'SIDE CHAIN' +# +_pdbx_struct_assembly.id 1 +_pdbx_struct_assembly.details author_defined_assembly +_pdbx_struct_assembly.method_details ? +_pdbx_struct_assembly.oligomeric_details monomeric +_pdbx_struct_assembly.oligomeric_count 1 +# +_pdbx_struct_assembly_gen.assembly_id 1 +_pdbx_struct_assembly_gen.oper_expression 1 +_pdbx_struct_assembly_gen.asym_id_list A +# +_pdbx_struct_oper_list.id 1 +_pdbx_struct_oper_list.type 'identity operation' +_pdbx_struct_oper_list.name 1_555 +_pdbx_struct_oper_list.symmetry_operation x,y,z +_pdbx_struct_oper_list.matrix[1][1] 1.0000000000 +_pdbx_struct_oper_list.matrix[1][2] 0.0000000000 +_pdbx_struct_oper_list.matrix[1][3] 0.0000000000 +_pdbx_struct_oper_list.vector[1] 0.0000000000 +_pdbx_struct_oper_list.matrix[2][1] 0.0000000000 +_pdbx_struct_oper_list.matrix[2][2] 1.0000000000 +_pdbx_struct_oper_list.matrix[2][3] 0.0000000000 +_pdbx_struct_oper_list.vector[2] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][1] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][2] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][3] 1.0000000000 +_pdbx_struct_oper_list.vector[3] 0.0000000000 +# diff --git a/testing/data/1x8x.mmtf.gz b/testing/data/1x8x.mmtf.gz new file mode 100644 index 000000000..48642d326 Binary files /dev/null and b/testing/data/1x8x.mmtf.gz differ diff --git a/testing/data/2cas.dcd b/testing/data/2cas.dcd new file mode 100644 index 000000000..706f5d792 Binary files /dev/null and b/testing/data/2cas.dcd differ diff --git a/testing/data/2cas.pdb.gz b/testing/data/2cas.pdb.gz new file mode 100644 index 000000000..2479ba547 Binary files /dev/null and b/testing/data/2cas.pdb.gz differ diff --git a/testing/data/3njw.mmtf.gz b/testing/data/3njw.mmtf.gz new file mode 100644 index 000000000..e3f85e7ee Binary files /dev/null and b/testing/data/3njw.mmtf.gz differ diff --git a/testing/data/4m4b-minimal-w-assembly.cif b/testing/data/4m4b-minimal-w-assembly.cif new file mode 100644 index 000000000..6427bf3d4 --- /dev/null +++ b/testing/data/4m4b-minimal-w-assembly.cif @@ -0,0 +1,200 @@ +# test mmCIF with assembly information +# strippd down to resi 1-10 +# only includes chain B in the assembly +data_4m4b +_entry.id 4m4b +# +_pdbx_struct_assembly_gen.assembly_id 1 +_pdbx_struct_assembly_gen.oper_expression 1,2 +_pdbx_struct_assembly_gen.asym_id_list X,B,Z +# +loop_ +_pdbx_struct_oper_list.id +_pdbx_struct_oper_list.type +_pdbx_struct_oper_list.name +_pdbx_struct_oper_list.symmetry_operation +_pdbx_struct_oper_list.matrix[1][1] +_pdbx_struct_oper_list.matrix[1][2] +_pdbx_struct_oper_list.matrix[1][3] +_pdbx_struct_oper_list.vector[1] +_pdbx_struct_oper_list.matrix[2][1] +_pdbx_struct_oper_list.matrix[2][2] +_pdbx_struct_oper_list.matrix[2][3] +_pdbx_struct_oper_list.vector[2] +_pdbx_struct_oper_list.matrix[3][1] +_pdbx_struct_oper_list.matrix[3][2] +_pdbx_struct_oper_list.matrix[3][3] +_pdbx_struct_oper_list.vector[3] +1 'identity operation' 1_555 x,y,z 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 +0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 +2 'crystal symmetry operation' 7_555 y,x,-z 0.0000000000 1.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 +0.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.pdbx_formal_charge +_atom_site.auth_asym_id +_atom_site.pdbx_PDB_model_num +ATOM 1 N N . VAL A 1 1 . 18.553 8.315 -1.587 1.00 77.20 0 A 1 +ATOM 2 C CA . VAL A 1 1 . 19.920 8.345 -2.105 1.00 76.82 0 A 1 +ATOM 3 C C . VAL A 1 1 . 20.053 7.594 -3.431 1.00 79.20 0 A 1 +ATOM 4 O O . VAL A 1 1 . 19.290 6.666 -3.722 1.00 80.68 0 A 1 +ATOM 5 C CB . VAL A 1 1 . 20.927 7.750 -1.098 1.00 70.07 0 A 1 +ATOM 6 C CG1 . VAL A 1 1 . 20.734 8.374 0.282 1.00 65.77 0 A 1 +ATOM 7 C CG2 . VAL A 1 1 . 20.780 6.235 -1.027 1.00 65.23 0 A 1 +ATOM 8 N N . LEU A 1 2 . 21.019 8.021 -4.236 1.00 63.99 0 A 1 +ATOM 9 C CA . LEU A 1 2 . 21.383 7.328 -5.461 1.00 54.54 0 A 1 +ATOM 10 C C . LEU A 1 2 . 22.890 7.277 -5.484 1.00 58.34 0 A 1 +ATOM 11 O O . LEU A 1 2 . 23.545 8.319 -5.514 1.00 57.23 0 A 1 +ATOM 12 C CB . LEU A 1 2 . 20.892 8.090 -6.694 1.00 56.68 0 A 1 +ATOM 13 C CG . LEU A 1 2 . 19.416 7.947 -7.065 1.00 61.82 0 A 1 +ATOM 14 C CD1 . LEU A 1 2 . 19.019 8.965 -8.120 1.00 58.35 0 A 1 +ATOM 15 C CD2 . LEU A 1 2 . 19.166 6.551 -7.566 1.00 51.44 0 A 1 +ATOM 16 N N . SER A 1 3 . 23.442 6.072 -5.463 1.00 51.05 0 A 1 +ATOM 17 C CA . SER A 1 3 . 24.890 5.890 -5.516 1.00 43.67 0 A 1 +ATOM 18 C C . SER A 1 3 . 25.438 6.252 -6.891 1.00 53.22 0 A 1 +ATOM 19 O O . SER A 1 3 . 24.673 6.414 -7.851 1.00 51.73 0 A 1 +ATOM 20 C CB . SER A 1 3 . 25.222 4.436 -5.219 1.00 40.55 0 A 1 +ATOM 21 O OG . SER A 1 3 . 24.579 3.594 -6.159 1.00 46.91 0 A 1 +ATOM 22 N N . PRO A 1 4 . 26.770 6.394 -6.995 1.00 51.42 0 A 1 +ATOM 23 C CA . PRO A 1 4 . 27.368 6.603 -8.316 1.00 52.90 0 A 1 +ATOM 24 C C . PRO A 1 4 . 27.069 5.438 -9.260 1.00 41.60 0 A 1 +ATOM 25 O O . PRO A 1 4 . 26.920 5.646 -10.467 1.00 48.02 0 A 1 +ATOM 26 C CB . PRO A 1 4 . 28.873 6.663 -8.012 1.00 57.70 0 A 1 +ATOM 27 C CG . PRO A 1 4 . 28.950 7.205 -6.612 1.00 46.32 0 A 1 +ATOM 28 C CD . PRO A 1 4 . 27.731 6.648 -5.898 1.00 52.57 0 A 1 +ATOM 29 N N . ALA A 1 5 . 27.005 4.229 -8.718 1.00 42.68 0 A 1 +ATOM 30 C CA . ALA A 1 5 . 26.657 3.060 -9.522 1.00 48.08 0 A 1 +ATOM 31 C C . ALA A 1 5 . 25.233 3.211 -10.083 1.00 44.17 0 A 1 +ATOM 32 O O . ALA A 1 5 . 25.034 3.084 -11.297 1.00 40.68 0 A 1 +ATOM 33 C CB . ALA A 1 5 . 26.791 1.787 -8.714 1.00 42.73 0 A 1 +ATOM 34 N N . ASP A 1 6 . 24.254 3.474 -9.211 1.00 33.74 0 A 1 +ATOM 35 C CA . ASP A 1 6 . 22.884 3.714 -9.681 1.00 38.65 0 A 1 +ATOM 36 C C . ASP A 1 6 . 22.835 4.766 -10.794 1.00 38.02 0 A 1 +ATOM 37 O O . ASP A 1 6 . 22.163 4.584 -11.811 1.00 40.46 0 A 1 +ATOM 38 C CB . ASP A 1 6 . 22.000 4.207 -8.537 1.00 41.28 0 A 1 +ATOM 39 C CG . ASP A 1 6 . 21.787 3.169 -7.476 1.00 45.04 0 A 1 +ATOM 40 O OD1 . ASP A 1 6 . 21.802 1.955 -7.801 1.00 40.44 0 A 1 +ATOM 41 O OD2 . ASP A 1 6 . 21.600 3.586 -6.312 1.00 49.07 -1 A 1 +ATOM 42 N N . LYS A 1 7 . 23.549 5.872 -10.599 1.00 43.31 0 A 1 +ATOM 43 C CA . LYS A 1 7 . 23.574 6.939 -11.600 1.00 38.11 0 A 1 +ATOM 44 C C . LYS A 1 7 . 24.176 6.489 -12.933 1.00 40.69 0 A 1 +ATOM 45 O O . LYS A 1 7 . 23.652 6.813 -13.993 1.00 45.60 0 A 1 +ATOM 46 C CB . LYS A 1 7 . 24.312 8.171 -11.076 1.00 45.54 0 A 1 +ATOM 47 C CG . LYS A 1 7 . 23.732 8.702 -9.778 1.00 53.70 0 A 1 +ATOM 48 C CD . LYS A 1 7 . 24.275 10.075 -9.459 1.00 60.47 0 A 1 +ATOM 49 C CE . LYS A 1 7 . 23.922 10.446 -8.034 1.00 71.64 0 A 1 +ATOM 50 N NZ . LYS A 1 7 . 24.472 9.433 -7.094 1.00 69.79 1 A 1 +ATOM 51 N N . THR A 1 8 . 25.277 5.753 -12.901 1.00 42.80 0 A 1 +ATOM 52 C CA . THR A 1 8 . 25.798 5.254 -14.170 1.00 44.35 0 A 1 +ATOM 53 C C . THR A 1 8 . 24.860 4.204 -14.785 1.00 43.82 0 A 1 +ATOM 54 O O . THR A 1 8 . 24.699 4.172 -16.002 1.00 45.93 0 A 1 +ATOM 55 C CB . THR A 1 8 . 27.289 4.780 -14.110 1.00 57.82 0 A 1 +ATOM 57 C CG2 . THR A 1 8 . 28.231 5.977 -14.049 1.00 58.53 0 A 1 +ATOM 56 O OG1 . THR A 1 8 . 27.503 3.955 -12.960 1.00 64.62 0 A 1 +ATOM 58 N N . ASN A 1 9 . 24.227 3.365 -13.962 1.00 44.04 0 A 1 +ATOM 59 C CA . ASN A 1 9 . 23.253 2.398 -14.492 1.00 43.61 0 A 1 +ATOM 60 C C . ASN A 1 9 . 22.089 3.094 -15.211 1.00 34.32 0 A 1 +ATOM 61 O O . ASN A 1 9 . 21.693 2.720 -16.314 1.00 42.90 0 A 1 +ATOM 62 C CB . ASN A 1 9 . 22.693 1.518 -13.374 1.00 28.97 0 A 1 +ATOM 63 C CG . ASN A 1 9 . 23.702 0.494 -12.863 1.00 43.87 0 A 1 +ATOM 65 N ND2 . ASN A 1 9 . 23.508 0.039 -11.630 1.00 37.27 0 A 1 +ATOM 64 O OD1 . ASN A 1 9 . 24.630 0.106 -13.574 1.00 40.64 0 A 1 +ATOM 66 N N . VAL A 1 10 . 21.535 4.103 -14.559 1.00 33.18 0 A 1 +ATOM 67 C CA . VAL A 1 10 . 20.423 4.864 -15.116 1.00 36.37 0 A 1 +ATOM 68 C C . VAL A 1 10 . 20.829 5.605 -16.394 1.00 43.98 0 A 1 +ATOM 69 O O . VAL A 1 10 . 20.092 5.606 -17.383 1.00 40.16 0 A 1 +ATOM 70 C CB . VAL A 1 10 . 19.890 5.855 -14.074 1.00 36.38 0 A 1 +ATOM 71 C CG1 . VAL A 1 10 . 18.900 6.805 -14.708 1.00 40.17 0 A 1 +ATOM 72 C CG2 . VAL A 1 10 . 19.247 5.081 -12.886 1.00 31.50 0 A 1 +ATOM 1058 N N . VAL B 2 1 . -10.732 -14.598 -9.237 1.00 55.48 0 B 1 +ATOM 1059 C CA . VAL B 2 1 . -10.854 -13.343 -9.977 1.00 65.15 0 B 1 +ATOM 1060 C C . VAL B 2 1 . -11.370 -13.572 -11.404 1.00 66.52 0 B 1 +ATOM 1061 O O . VAL B 2 1 . -11.085 -14.603 -12.029 1.00 64.59 0 B 1 +ATOM 1062 C CB . VAL B 2 1 . -9.520 -12.539 -9.980 1.00 60.17 0 B 1 +ATOM 1063 C CG1 . VAL B 2 1 . -8.437 -13.265 -10.766 1.00 64.53 0 B 1 +ATOM 1064 C CG2 . VAL B 2 1 . -9.737 -11.141 -10.536 1.00 78.29 0 B 1 +ATOM 1065 N N . HIS B 2 2 . -12.140 -12.606 -11.900 1.00 68.25 0 B 1 +ATOM 1066 C CA . HIS B 2 2 . -12.785 -12.701 -13.207 1.00 73.94 0 B 1 +ATOM 1067 C C . HIS B 2 2 . -11.865 -12.291 -14.357 1.00 56.06 0 B 1 +ATOM 1068 O O . HIS B 2 2 . -11.654 -11.098 -14.604 1.00 63.89 0 B 1 +ATOM 1069 C CB . HIS B 2 2 . -14.051 -11.830 -13.242 1.00 85.50 0 B 1 +ATOM 1070 C CG . HIS B 2 2 . -15.192 -12.370 -12.430 1.00 98.05 0 B 1 +ATOM 1072 C CD2 . HIS B 2 2 . -15.357 -12.489 -11.090 1.00 97.35 0 B 1 +ATOM 1071 N ND1 . HIS B 2 2 . -16.350 -12.849 -13.003 1.00 104.46 0 B 1 +ATOM 1073 C CE1 . HIS B 2 2 . -17.178 -13.248 -12.051 1.00 107.65 0 B 1 +ATOM 1074 N NE2 . HIS B 2 2 . -16.599 -13.042 -10.883 1.00 107.56 0 B 1 +ATOM 1075 N N . LEU B 2 3 . -11.319 -13.279 -15.059 1.00 52.73 0 B 1 +ATOM 1076 C CA . LEU B 2 3 . -10.634 -13.024 -16.323 1.00 51.24 0 B 1 +ATOM 1077 C C . LEU B 2 3 . -11.611 -13.296 -17.473 1.00 54.66 0 B 1 +ATOM 1078 O O . LEU B 2 3 . -12.293 -14.326 -17.478 1.00 54.65 0 B 1 +ATOM 1079 C CB . LEU B 2 3 . -9.402 -13.924 -16.463 1.00 53.17 0 B 1 +ATOM 1080 C CG . LEU B 2 3 . -8.031 -13.245 -16.381 1.00 50.05 0 B 1 +ATOM 1081 C CD1 . LEU B 2 3 . -7.935 -12.441 -15.116 1.00 47.03 0 B 1 +ATOM 1082 C CD2 . LEU B 2 3 . -6.911 -14.271 -16.439 1.00 44.59 0 B 1 +ATOM 1083 N N . THR B 2 4 . -11.693 -12.367 -18.428 1.00 50.37 0 B 1 +ATOM 1084 C CA . THR B 2 4 . -12.436 -12.594 -19.670 1.00 55.03 0 B 1 +ATOM 1085 C C . THR B 2 4 . -11.678 -13.633 -20.497 1.00 51.87 0 B 1 +ATOM 1086 O O . THR B 2 4 . -10.485 -13.841 -20.272 1.00 48.70 0 B 1 +ATOM 1087 C CB . THR B 2 4 . -12.567 -11.308 -20.515 1.00 54.43 0 B 1 +ATOM 1089 C CG2 . THR B 2 4 . -13.059 -10.129 -19.664 1.00 57.91 0 B 1 +ATOM 1088 O OG1 . THR B 2 4 . -11.301 -11.000 -21.114 1.00 52.01 0 B 1 +ATOM 1090 N N . PRO B 2 5 . -12.369 -14.298 -21.444 1.00 53.51 0 B 1 +ATOM 1091 C CA . PRO B 2 5 . -11.706 -15.289 -22.302 1.00 46.25 0 B 1 +ATOM 1092 C C . PRO B 2 5 . -10.449 -14.765 -23.007 1.00 39.37 0 B 1 +ATOM 1093 O O . PRO B 2 5 . -9.463 -15.495 -23.062 1.00 47.29 0 B 1 +ATOM 1094 C CB . PRO B 2 5 . -12.798 -15.629 -23.321 1.00 48.37 0 B 1 +ATOM 1095 C CG . PRO B 2 5 . -14.042 -15.546 -22.518 1.00 47.68 0 B 1 +ATOM 1096 C CD . PRO B 2 5 . -13.837 -14.341 -21.611 1.00 41.40 0 B 1 +ATOM 1097 N N . GLU B 2 6 . -10.485 -13.534 -23.524 1.00 44.08 0 B 1 +ATOM 1098 C CA . GLU B 2 6 . -9.306 -12.932 -24.152 1.00 55.65 0 B 1 +ATOM 1099 C C . GLU B 2 6 . -8.179 -12.736 -23.131 1.00 47.42 0 B 1 +ATOM 1100 O O . GLU B 2 6 . -7.011 -12.927 -23.452 1.00 48.33 0 B 1 +ATOM 1101 C CB . GLU B 2 6 . -9.662 -11.587 -24.786 1.00 57.18 0 B 1 +ATOM 1102 C CG . GLU B 2 6 . -10.801 -11.646 -25.786 1.00 59.74 0 B 1 +ATOM 1103 C CD . GLU B 2 6 . -10.866 -10.388 -26.642 1.00 85.32 0 B 1 +ATOM 1104 O OE1 . GLU B 2 6 . -11.353 -9.344 -26.148 1.00 75.64 0 B 1 +ATOM 1105 O OE2 . GLU B 2 6 . -10.416 -10.443 -27.807 1.00 85.14 -1 B 1 +ATOM 1106 N N . GLU B 2 7 . -8.543 -12.365 -21.902 1.00 49.40 0 B 1 +ATOM 1107 C CA . GLU B 2 7 . -7.586 -12.305 -20.788 1.00 50.45 0 B 1 +ATOM 1108 C C . GLU B 2 7 . -7.010 -13.691 -20.457 1.00 50.15 0 B 1 +ATOM 1109 O O . GLU B 2 7 . -5.789 -13.849 -20.321 1.00 45.73 0 B 1 +ATOM 1110 C CB . GLU B 2 7 . -8.232 -11.649 -19.547 1.00 46.12 0 B 1 +ATOM 1111 C CG . GLU B 2 7 . -8.254 -10.108 -19.609 1.00 49.02 0 B 1 +ATOM 1112 C CD . GLU B 2 7 . -9.222 -9.462 -18.625 1.00 52.00 0 B 1 +ATOM 1113 O OE1 . GLU B 2 7 . -9.383 -8.222 -18.667 1.00 62.38 0 B 1 +ATOM 1114 O OE2 . GLU B 2 7 . -9.829 -10.179 -17.807 1.00 44.25 -1 B 1 +ATOM 1115 N N . LYS B 2 8 . -7.877 -14.696 -20.323 1.00 44.10 0 B 1 +ATOM 1116 C CA . LYS B 2 8 . -7.395 -16.058 -20.082 1.00 42.23 0 B 1 +ATOM 1117 C C . LYS B 2 8 . -6.454 -16.515 -21.202 1.00 40.65 0 B 1 +ATOM 1118 O O . LYS B 2 8 . -5.405 -17.103 -20.941 1.00 44.03 0 B 1 +ATOM 1119 C CB . LYS B 2 8 . -8.552 -17.055 -19.941 1.00 53.16 0 B 1 +ATOM 1120 C CG . LYS B 2 8 . -9.578 -16.722 -18.861 1.00 54.93 0 B 1 +ATOM 1121 C CD . LYS B 2 8 . -10.391 -17.975 -18.499 1.00 60.64 0 B 1 +ATOM 1122 C CE . LYS B 2 8 . -11.702 -17.635 -17.795 1.00 62.86 0 B 1 +ATOM 1123 N NZ . LYS B 2 8 . -12.746 -17.160 -18.763 1.00 61.31 1 B 1 +ATOM 1124 N N . SER B 2 9 . -6.829 -16.233 -22.446 1.00 52.11 0 B 1 +ATOM 1125 C CA . SER B 2 9 . -6.014 -16.627 -23.600 1.00 45.25 0 B 1 +ATOM 1126 C C . SER B 2 9 . -4.635 -15.962 -23.540 1.00 49.99 0 B 1 +ATOM 1127 O O . SER B 2 9 . -3.605 -16.621 -23.675 1.00 49.13 0 B 1 +ATOM 1128 C CB . SER B 2 9 . -6.720 -16.232 -24.903 1.00 47.83 0 B 1 +ATOM 1129 O OG . SER B 2 9 . -5.960 -16.617 -26.036 1.00 53.74 0 B 1 +ATOM 1130 N N . ALA B 2 10 . -4.629 -14.651 -23.321 1.00 55.73 0 B 1 +ATOM 1131 C CA . ALA B 2 10 . -3.379 -13.896 -23.238 1.00 57.69 0 B 1 +ATOM 1132 C C . ALA B 2 10 . -2.429 -14.489 -22.200 1.00 42.52 0 B 1 +ATOM 1133 O O . ALA B 2 10 . -1.219 -14.615 -22.445 1.00 55.92 0 B 1 +ATOM 1134 C CB . ALA B 2 10 . -3.666 -12.431 -22.934 1.00 54.84 0 B 1 diff --git a/testing/data/4rwb.mtz b/testing/data/4rwb.mtz new file mode 100644 index 000000000..cf6d8176f Binary files /dev/null and b/testing/data/4rwb.mtz differ diff --git a/testing/data/AC-1744-32bit.pse.gz b/testing/data/AC-1744-32bit.pse.gz new file mode 100644 index 000000000..5ef5d9613 Binary files /dev/null and b/testing/data/AC-1744-32bit.pse.gz differ diff --git a/testing/data/AC-1744-64bit.pse.gz b/testing/data/AC-1744-64bit.pse.gz new file mode 100644 index 000000000..6fdae16f2 Binary files /dev/null and b/testing/data/AC-1744-64bit.pse.gz differ diff --git a/testing/data/CAFINE.cif b/testing/data/CAFINE.cif new file mode 100644 index 000000000..443f12e83 --- /dev/null +++ b/testing/data/CAFINE.cif @@ -0,0 +1,91 @@ +####################################################################### +# +# This file contains crystal structure data downloaded from the +# Cambridge Structural Database (CSD) hosted by the Cambridge +# Crystallographic Data Centre (CCDC). +# +# Full information about CCDC data access policies and citation +# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 +# +# Audit and citation data items may have been added by the CCDC. +# Please retain this information to preserve the provenance of +# this file and to allow appropriate attribution of the data. +# +####################################################################### + +data_CAFINE +_database_code_CSD CAFINE +loop_ +_citation_id +_citation_doi +_citation_year +1 10.1107/S0365110X58001286 1958 +_audit_creation_method 'Created from the CSD' +_audit_update_record +; +2015-05-08 downloaded from the CCDC. +; +_database_code_NBS 504758 +_chemical_name_common 'Caffeine monohydrate' +_chemical_formula_moiety 'C8 H10 N4 O2,H2 O1' +_chemical_name_systematic '1,3,7-Trimethyl-purine-2,6-dione monohydrate' +_chemical_properties_biological 'stimulant which increases CNS activity' +_chemical_absolute_configuration unk +_diffrn_ambient_temperature 295 +_exptl_crystal_density_diffrn 1.447 +#These two values have been output from a single CSD field. +_refine_ls_R_factor_gt 0.146 +_refine_ls_wR_factor_gt 0.146 +_diffrn_radiation_probe x-ray +_symmetry_cell_setting monoclinic +_symmetry_space_group_name_H-M 'P 21/a' +_symmetry_Int_Tables_number 14 +_space_group_name_Hall '-P 2yab' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 1/2-x,1/2+y,-z +3 -x,-y,-z +4 1/2+x,1/2-y,z +_cell_length_a 14.8(1) +_cell_length_b 16.7(1) +_cell_length_c 3.97(3) +_cell_angle_alpha 90 +_cell_angle_beta 97.0(5) +_cell_angle_gamma 90 +_cell_volume 973.911 +_cell_formula_units_Z 4 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +C1 C 0.24140 0.22250 -0.09980 +C2 C 0.10030 0.25330 0.12950 +C3 C 0.08410 0.17590 0.19440 +C4 C 0.14630 0.11430 0.11550 +C5 C -0.01990 0.25200 0.36380 +C6 C 0.28910 0.08320 -0.12100 +C7 C 0.19590 0.36380 -0.07910 +C8 C -0.04640 0.10530 0.45840 +N1 N 0.21960 0.14150 -0.02650 +N2 N 0.18010 0.27690 -0.01520 +N3 N 0.00200 0.17490 0.33760 +N4 N 0.04030 0.30080 0.24400 +O1 O 0.30630 0.24000 -0.23860 +O2 O 0.13630 0.04040 0.16160 +H1 H -0.08700 0.26100 0.47400 +H2 H -0.01300 0.06200 0.59900 +H3 H -0.06500 0.06300 0.27800 +H4 H -0.10500 0.13700 0.51000 +H5 H 0.26300 0.36200 -0.14300 +H6 H 0.22800 0.39600 0.10500 +H7 H 0.14200 0.37700 -0.21700 +H8 H 0.34800 0.10000 -0.22800 +H9 H 0.30000 0.03300 0.02200 +H10 H 0.25700 0.06000 -0.32400 +O3 O 0.01840 0.47050 0.27050 + +#END diff --git a/testing/data/GLY.cml b/testing/data/GLY.cml new file mode 100644 index 000000000..873cb7fd9 --- /dev/null +++ b/testing/data/GLY.cml @@ -0,0 +1,33 @@ + + + + + InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) + glycine + NCC(O)=O + O=C(O)CN + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/testing/data/MCRKY-Mg-Ca-Cl.gro b/testing/data/MCRKY-Mg-Ca-Cl.gro new file mode 100644 index 000000000..618fb84f3 --- /dev/null +++ b/testing/data/MCRKY-Mg-Ca-Cl.gro @@ -0,0 +1,104 @@ +Getting the Right Output Means no Artefacts in Calculating Stuff + 101 + 1MET N 1 0.105 -0.194 -0.117 + 1MET H1 2 0.142 -0.242 -0.196 + 1MET H2 3 0.135 -0.240 -0.033 + 1MET H3 4 0.005 -0.194 -0.122 + 1MET CA 5 0.154 -0.056 -0.117 + 1MET HA 6 0.123 -0.016 -0.203 + 1MET CB 7 0.097 0.020 0.006 + 1MET HB1 8 0.137 0.112 0.007 + 1MET HB2 9 0.125 -0.029 0.088 + 1MET CG 10 -0.057 0.035 0.010 + 1MET HG1 11 -0.094 -0.057 0.025 + 1MET HG2 12 -0.084 0.067 -0.081 + 1MET SD 13 -0.104 0.150 0.141 + 1MET CE 14 -0.280 0.115 0.145 + 1MET HE1 15 -0.324 0.172 0.215 + 1MET HE2 16 -0.320 0.135 0.056 + 1MET HE3 17 -0.294 0.019 0.167 + 1MET C 18 0.305 -0.052 -0.117 + 1MET O 19 0.373 -0.156 -0.117 + 2CYS N 20 0.364 0.062 -0.117 + 2CYS H 21 0.311 0.147 -0.117 + 2CYS CA 22 0.511 0.066 -0.117 + 2CYS HA 23 0.543 0.025 -0.032 + 2CYS CB 24 0.562 -0.014 -0.238 + 2CYS HB1 25 0.530 0.036 -0.319 + 2CYS HB2 26 0.516 -0.103 -0.233 + 2CYS SG 27 0.742 -0.029 -0.233 + 2CYS HG 28 0.773 -0.081 -0.312 + 2CYS C 29 0.561 0.209 -0.117 + 2CYS O 30 0.484 0.306 -0.117 + 3ARG N 31 0.688 0.230 -0.117 + 3ARG H 32 0.752 0.153 -0.117 + 3ARG CA 33 0.737 0.368 -0.117 + 3ARG HA 34 0.707 0.410 -0.203 + 3ARG CB 35 0.678 0.442 0.007 + 3ARG HB1 36 0.722 0.405 0.089 + 3ARG HB2 37 0.580 0.423 0.011 + 3ARG CG 38 0.697 0.596 0.008 + 3ARG HG1 39 0.651 0.635 -0.072 + 3ARG HG2 40 0.795 0.617 0.003 + 3ARG CD 41 0.639 0.660 0.135 + 3ARG HD1 42 0.694 0.740 0.161 + 3ARG HD2 43 0.639 0.594 0.210 + 3ARG NE 44 0.499 0.704 0.110 + 3ARG HE 45 0.461 0.687 0.019 + 3ARG CZ 46 0.420 0.764 0.199 + 3ARG NH1 47 0.457 0.793 0.320 + 3ARG HH11 48 0.549 0.770 0.351 + 3ARG HH12 49 0.393 0.838 0.382 + 3ARG NH2 50 0.299 0.795 0.162 + 3ARG HH21 51 0.268 0.774 0.069 + 3ARG HH22 52 0.237 0.840 0.226 + 3ARG C 53 0.888 0.371 -0.116 + 3ARG O 54 0.956 0.269 -0.119 + 4LYS N 55 0.947 0.486 -0.114 + 4LYS H 56 0.894 0.571 -0.112 + 4LYS CA 57 1.093 0.490 -0.114 + 4LYS HA 58 1.122 0.447 -0.029 + 4LYS CB 59 1.147 0.414 -0.239 + 4LYS HB1 60 1.115 0.461 -0.321 + 4LYS HB2 61 1.111 0.321 -0.238 + 4LYS CG 62 1.302 0.406 -0.244 + 4LYS HG1 63 1.334 0.354 -0.165 + 4LYS HG2 64 1.339 0.499 -0.240 + 4LYS CD 65 1.358 0.339 -0.369 + 4LYS HD1 66 1.325 0.387 -0.450 + 4LYS HD2 67 1.327 0.244 -0.372 + 4LYS CE 68 1.512 0.344 -0.364 + 4LYS HE1 69 1.545 0.306 -0.278 + 4LYS HE2 70 1.544 0.438 -0.374 + 4LYS NZ 71 1.567 0.264 -0.475 + 4LYS HZ1 72 1.667 0.267 -0.472 + 4LYS HZ2 73 1.536 0.169 -0.466 + 4LYS HZ3 74 1.535 0.301 -0.562 + 4LYS C 75 1.144 0.632 -0.111 + 4LYS O 76 1.066 0.729 -0.109 + 5TYR N 77 1.271 0.653 -0.110 + 5TYR H 78 1.335 0.577 -0.111 + 5TYR CA 79 1.319 0.791 -0.107 + 5TYR HA 80 1.283 0.832 -0.191 + 5TYR CB 81 1.270 0.865 0.020 + 5TYR HB1 82 1.345 0.866 0.086 + 5TYR HB2 83 1.193 0.814 0.058 + 5TYR CG 84 1.224 1.010 0.002 + 5TYR CD1 85 1.318 1.113 -0.008 + 5TYR HD1 86 1.416 1.092 -0.002 + 5TYR CE1 87 1.275 1.245 -0.026 + 5TYR HE1 88 1.342 1.319 -0.034 + 5TYR CZ 89 1.139 1.274 -0.033 + 5TYR OH 90 1.098 1.403 -0.050 + 5TYR HH 91 0.998 1.406 -0.053 + 5TYR CE2 92 1.045 1.171 -0.022 + 5TYR HE2 93 0.947 1.191 -0.027 + 5TYR CD2 94 1.088 1.040 -0.004 + 5TYR HD2 95 1.021 0.967 0.005 + 5TYR C 96 1.470 0.795 -0.107 + 5TYR OC1 97 1.517 0.884 -0.105 + 5TYR OC2 98 1.539 0.692 -0.109 + 1MG MG 99 0.955 0.184 0.521 + 1CA CA 100 0.418 -0.259 0.518 + 1CL CL 101 1.373 0.603 0.617 + 1.99065 1.66502 1.17907 diff --git a/testing/data/NSC7810.pdbqt b/testing/data/NSC7810.pdbqt new file mode 100644 index 000000000..8b037e4f3 --- /dev/null +++ b/testing/data/NSC7810.pdbqt @@ -0,0 +1,41 @@ +COMPND NSC7810 +REMARK 3 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: A7_7 and C22_23 +REMARK 2 A between atoms: A9_9 and A11_11 +REMARK 3 A between atoms: A17_17 and C21_21 +ROOT +ATOM 1 A1 INH I 1.054 3.021 1.101 0.00 0.00 0.002 A +ATOM 2 A2 INH I 1.150 1.704 0.764 0.00 0.00 0.012 A +ATOM 3 A3 INH I -0.006 0.975 0.431 0.00 0.00 -0.024 A +ATOM 4 A4 INH I 0.070 -0.385 0.081 0.00 0.00 0.012 A +ATOM 5 A5 INH I -1.062 -1.073 -0.238 0.00 0.00 0.002 A +ATOM 6 A6 INH I -2.306 -0.456 -0.226 0.00 0.00 0.019 A +ATOM 7 A7 INH I -2.426 0.885 0.114 0.00 0.00 0.052 A +ATOM 8 A8 INH I -1.265 1.621 0.449 0.00 0.00 0.002 A +ATOM 9 A9 INH I -1.339 2.986 0.801 0.00 0.00 -0.013 A +ATOM 10 A10 INH I -0.176 3.667 1.128 0.00 0.00 0.013 A +ENDROOT +BRANCH 9 11 +ATOM 11 A11 INH I -2.644 3.682 0.827 0.00 0.00 -0.013 A +ATOM 12 A16 INH I -3.007 4.557 -0.220 0.00 0.00 0.002 A +ATOM 13 A12 INH I -3.522 3.485 1.882 0.00 0.00 0.013 A +ATOM 14 A15 INH I -4.262 5.209 -0.177 0.00 0.00 -0.024 A +ATOM 15 A17 INH I -2.144 4.784 -1.319 0.00 0.00 0.052 A +ATOM 16 A14 INH I -5.122 4.981 0.910 0.00 0.00 0.012 A +ATOM 17 A20 INH I -4.627 6.077 -1.222 0.00 0.00 0.012 A +ATOM 18 A13 INH I -4.749 4.135 1.912 0.00 0.00 0.002 A +ATOM 19 A19 INH I -3.777 6.285 -2.267 0.00 0.00 0.002 A +ATOM 20 A18 INH I -2.543 5.650 -2.328 0.00 0.00 0.019 A +BRANCH 15 21 +ATOM 21 C21 INH I -0.834 4.113 -1.388 0.00 0.00 0.210 C +ATOM 22 O1 INH I -0.774 2.915 -1.581 0.00 0.00 -0.644 OA +ATOM 23 O3 INH I 0.298 4.828 -1.237 0.00 0.00 -0.644 OA +ENDBRANCH 15 21 +ENDBRANCH 9 11 +BRANCH 7 24 +ATOM 24 C22 INH I -3.749 1.535 0.125 0.00 0.00 0.210 C +ATOM 25 O2 INH I -4.019 2.378 -0.708 0.00 0.00 -0.644 OA +ATOM 26 O4 INH I -4.659 1.196 1.059 0.00 0.00 -0.644 OA +ENDBRANCH 7 24 +TORSDOF 3 diff --git a/testing/data/Structure_potential.vis b/testing/data/Structure_potential.vis new file mode 100644 index 000000000..0b3131f8f Binary files /dev/null and b/testing/data/Structure_potential.vis differ diff --git a/testing/data/TRPcage.top b/testing/data/TRPcage.top new file mode 100644 index 000000000..518a0bd96 --- /dev/null +++ b/testing/data/TRPcage.top @@ -0,0 +1,1635 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 06/02/05 14:13:53 +%FLAG TITLE +%FORMAT(20a4) +NASN +%FLAG POINTERS +%FORMAT(10I8) + 304 12 150 160 346 219 653 403 0 0 + 1701 20 160 219 403 32 70 34 21 0 + 0 0 0 0 0 0 0 0 24 0 + 0 +%FLAG ATOM_NAME +%FORMAT(20a4) +N H1 H2 H3 CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22C O N H CA HA +CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB +HB2 HB3 CG CD1 HD1 CE1 HE1 CZ OH HH CE2 HE2 CD2 HD2 C O N H CA HA +CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA CB +HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB2 HB3 CG +CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C O N H CA HA +CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB +HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA +HA CB HB2 HB3 CG OD1 OD2 C O N H CA HA2 HA3 C O N H CA HA2 +HA3 C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA +HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 OG HG C O N +H CA HA2 HA3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE +HE CZ NH1 HH11HH12NH2 HH21HH22C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 +CA HA C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N CD +HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB2 HB3 OG 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8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 + 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 + 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 + 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 diff --git a/testing/data/alignment.aln b/testing/data/alignment.aln new file mode 100644 index 000000000..c9ab4adff --- /dev/null +++ b/testing/data/alignment.aln @@ -0,0 +1,7 @@ +CLUSTAL O(1.2.3) multiple sequence alignment + + +seq1 -ACDEFGHIKLMNPQRS--- +seq2 -----ACDIKLM-----NP- +seq3 G------HI---KPQR---S + .* diff --git a/testing/data/benzene.moe.gz b/testing/data/benzene.moe.gz new file mode 100644 index 000000000..b57575fd2 Binary files /dev/null and b/testing/data/benzene.moe.gz differ diff --git a/testing/data/charmm.crd b/testing/data/charmm.crd new file mode 100644 index 000000000..efff0a028 --- /dev/null +++ b/testing/data/charmm.crd @@ -0,0 +1,84 @@ +* First 4 residues of MODEL PROTEIN G +* + 81 + 1 1 LYS N -14.05410 14.28359 43.57444 G 1 0.00000 + 2 1 LYS HT1 -14.19784 13.57695 44.32148 G 1 0.00000 + 3 1 LYS HT2 -13.25036 13.94523 42.97658 G 1 0.00000 + 4 1 LYS HT3 -14.89028 14.30967 42.96149 G 1 0.00000 + 5 1 LYS CA -13.73282 15.63400 44.16371 G 1 0.00000 + 6 1 LYS HA -14.62272 16.02248 44.64133 G 1 0.00000 + 7 1 LYS CB -12.62299 15.41741 45.23627 G 1 0.00000 + 8 1 LYS HB1 -13.03928 14.76461 46.03773 G 1 0.00000 + 9 1 LYS HB2 -11.76756 14.86349 44.78496 G 1 0.00000 + 10 1 LYS CG -12.03300 16.66352 45.93746 G 1 0.00000 + 11 1 LYS HG1 -11.35442 17.19643 45.23440 G 1 0.00000 + 12 1 LYS HG2 -12.84844 17.36547 46.21841 G 1 0.00000 + 13 1 LYS CD -11.25457 16.24490 47.21177 G 1 0.00000 + 14 1 LYS HD1 -11.98659 15.78319 47.91350 G 1 0.00000 + 15 1 LYS HD2 -10.52144 15.44515 46.95036 G 1 0.00000 + 16 1 LYS CE -10.52757 17.35509 48.00422 G 1 0.00000 + 17 1 LYS HE1 -11.15282 18.26812 48.06627 G 1 0.00000 + 18 1 LYS HE2 -10.29184 17.00607 49.03650 G 1 0.00000 + 19 1 LYS NZ -9.26111 17.71285 47.36837 G 1 0.00000 + 20 1 LYS HZ1 -8.78938 18.52978 47.81990 G 1 0.00000 + 21 1 LYS HZ2 -8.57208 16.91695 47.44657 G 1 0.00000 + 22 1 LYS HZ3 -9.35782 17.92014 46.36489 G 1 0.00000 + 23 1 LYS C -13.31693 16.63478 43.09635 G 1 0.00000 + 24 1 LYS O -12.44177 16.32684 42.29497 G 1 0.00000 + 25 2 LEU N -13.95325 17.82233 43.02581 G 2 0.00000 + 26 2 LEU HN -14.68117 18.11151 43.66380 G 2 0.00000 + 27 2 LEU CA -13.67320 18.81876 42.00581 G 2 0.00000 + 28 2 LEU HA -12.94538 18.45108 41.29616 G 2 0.00000 + 29 2 LEU CB -14.97607 19.23579 41.26446 G 2 0.00000 + 30 2 LEU HB1 -15.49150 18.32492 40.89415 G 2 0.00000 + 31 2 LEU HB2 -15.66207 19.72053 41.99489 G 2 0.00000 + 32 2 LEU CG -14.75922 20.19082 40.06615 G 2 0.00000 + 33 2 LEU HG -14.03184 20.98208 40.36154 G 2 0.00000 + 34 2 LEU CD1 -14.20829 19.43559 38.85617 G 2 0.00000 + 35 2 LEU HD11 -14.04301 20.14196 38.01879 G 2 0.00000 + 36 2 LEU HD12 -13.25181 18.94728 39.10078 G 2 0.00000 + 37 2 LEU HD13 -14.92725 18.65986 38.52506 G 2 0.00000 + 38 2 LEU CD2 -16.02759 20.93383 39.63898 G 2 0.00000 + 39 2 LEU HD21 -15.77775 21.73082 38.90796 G 2 0.00000 + 40 2 LEU HD22 -16.72989 20.23203 39.14453 G 2 0.00000 + 41 2 LEU HD23 -16.52516 21.41110 40.50979 G 2 0.00000 + 42 2 LEU C -13.10876 20.06341 42.66272 G 2 0.00000 + 43 2 LEU O -13.66198 20.55359 43.64446 G 2 0.00000 + 44 3 LEU N -12.00462 20.61615 42.13121 G 3 0.00000 + 45 3 LEU HN -11.54154 20.19218 41.35269 G 3 0.00000 + 46 3 LEU CA -11.57073 21.95645 42.48775 G 3 0.00000 + 47 3 LEU HA -12.00808 22.26419 43.42803 G 3 0.00000 + 48 3 LEU CB -10.03120 22.08844 42.58100 G 3 0.00000 + 49 3 LEU HB1 -9.57790 21.74599 41.62690 G 3 0.00000 + 50 3 LEU HB2 -9.77583 23.16288 42.70510 G 3 0.00000 + 51 3 LEU CG -9.36500 21.35022 43.75430 G 3 0.00000 + 52 3 LEU HG -9.68592 20.28396 43.74217 G 3 0.00000 + 53 3 LEU CD1 -7.83887 21.39195 43.60427 G 3 0.00000 + 54 3 LEU HD11 -7.35454 20.88310 44.46459 G 3 0.00000 + 55 3 LEU HD12 -7.51541 20.88901 42.66874 G 3 0.00000 + 56 3 LEU HD13 -7.47919 22.44059 43.58324 G 3 0.00000 + 57 3 LEU CD2 -9.75207 21.97099 45.10115 G 3 0.00000 + 58 3 LEU HD21 -9.17070 21.50154 45.92086 G 3 0.00000 + 59 3 LEU HD22 -9.52357 23.05786 45.10439 G 3 0.00000 + 60 3 LEU HD23 -10.82758 21.83372 45.31818 G 3 0.00000 + 61 3 LEU C -12.05929 22.92776 41.42533 G 3 0.00000 + 62 3 LEU O -11.86990 22.70726 40.22861 G 3 0.00000 + 63 4 LEU N -12.71950 24.02207 41.83641 G 4 0.00000 + 64 4 LEU HN -12.93300 24.19831 42.80126 G 4 0.00000 + 65 4 LEU CA -13.13455 25.08057 40.94212 G 4 0.00000 + 66 4 LEU HA -13.03844 24.76502 39.91297 G 4 0.00000 + 67 4 LEU CB -14.61737 25.40403 41.23263 G 4 0.00000 + 68 4 LEU HB1 -15.17856 24.44456 41.17821 G 4 0.00000 + 69 4 LEU HB2 -14.70780 25.77143 42.28026 G 4 0.00000 + 70 4 LEU CG -15.32061 26.40558 40.30031 G 4 0.00000 + 71 4 LEU HG -14.84711 27.40469 40.44475 G 4 0.00000 + 72 4 LEU CD1 -15.23980 26.03485 38.81623 G 4 0.00000 + 73 4 LEU HD11 -15.82113 26.76076 38.20902 G 4 0.00000 + 74 4 LEU HD12 -14.18985 26.04795 38.45568 G 4 0.00000 + 75 4 LEU HD13 -15.66631 25.02444 38.64569 G 4 0.00000 + 76 4 LEU CD2 -16.79334 26.49484 40.70970 G 4 0.00000 + 77 4 LEU HD21 -17.33214 27.21950 40.06936 G 4 0.00000 + 78 4 LEU HD22 -17.28597 25.50594 40.60319 G 4 0.00000 + 79 4 LEU HD23 -16.87641 26.82178 41.76822 G 4 0.00000 + 80 4 LEU C -12.19187 26.25903 41.14986 G 4 0.00000 + 81 4 LEU O -12.40459 27.13785 41.97752 G 4 0.00000 diff --git a/testing/data/chem_comp-fe.cif b/testing/data/chem_comp-fe.cif new file mode 100644 index 000000000..a95cf30b2 --- /dev/null +++ b/testing/data/chem_comp-fe.cif @@ -0,0 +1,14 @@ +data_FE +_chem_comp_atom.comp_id FE +_chem_comp_atom.atom_id FE +_chem_comp_atom.type_symbol FE +_chem_comp_atom.charge 3 +_chem_comp_atom.model_Cartn_x 1.000 +_chem_comp_atom.model_Cartn_y 2.000 +_chem_comp_atom.model_Cartn_z 3.000 +_chem_comp_atom.pdbx_model_Cartn_x_ideal 4.000 +_chem_comp_atom.pdbx_model_Cartn_y_ideal 5.000 +_chem_comp_atom.pdbx_model_Cartn_z_ideal 6.000 +_chem_comp_atom.x 7.000 +_chem_comp_atom.y 8.000 +_chem_comp_atom.z 9.000 diff --git a/testing/data/components-000-001-002.cif b/testing/data/components-000-001-002.cif new file mode 100644 index 000000000..27f339898 --- /dev/null +++ b/testing/data/components-000-001-002.cif @@ -0,0 +1,590 @@ +data_000 +# +_chem_comp.id 000 +_chem_comp.name "methyl hydrogen carbonate" +_chem_comp.type NON-POLYMER +_chem_comp.pdbx_type ATOMP +_chem_comp.formula "C2 H4 O3" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2010-04-27 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 76.051 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code 000 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 3LIN +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB +# +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_model_Cartn_x_ideal +_chem_comp_atom.pdbx_model_Cartn_y_ideal +_chem_comp_atom.pdbx_model_Cartn_z_ideal +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +000 C C C 0 1 N N N 32.880 -0.090 51.314 -0.456 0.028 -0.001 C 000 1 +000 O O O 0 1 N N N 32.160 0.180 50.105 -0.376 1.240 0.001 O 000 2 +000 OA OA O 0 1 N N N 34.147 -0.940 51.249 0.662 -0.720 0.001 OA 000 3 +000 CB CB C 0 1 N N N 33.872 -2.227 50.459 1.929 -0.010 -0.001 CB 000 4 +000 OXT OXT O 0 1 N Y N 32.419 0.429 52.564 -1.663 -0.566 -0.000 OXT 000 5 +000 HB HB H 0 1 N N N 34.788 -2.834 50.416 1.996 0.613 -0.892 HB 000 6 +000 HBA HBA H 0 1 N N N 33.076 -2.800 50.957 1.995 0.618 0.888 HBA 000 7 +000 HBB HBB H 0 1 N N N 33.555 -1.969 49.438 2.748 -0.730 0.002 HBB 000 8 +000 HXT HXT H 0 1 N Y N 31.625 0.931 52.425 -2.438 0.013 0.002 HXT 000 9 +# +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +000 C OXT SING N N 1 +000 O C DOUB N N 2 +000 OA C SING N N 3 +000 CB OA SING N N 4 +000 CB HB SING N N 5 +000 CB HBA SING N N 6 +000 CB HBB SING N N 7 +000 OXT HXT SING N N 8 +# +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +000 SMILES ACDLabs 12.01 "O=C(O)OC" +000 SMILES_CANONICAL CACTVS 3.370 "COC(O)=O" +000 SMILES CACTVS 3.370 "COC(O)=O" +000 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COC(=O)O" +000 SMILES "OpenEye OEToolkits" 1.7.0 "COC(=O)O" +000 InChI InChI 1.03 "InChI=1S/C2H4O3/c1-5-2(3)4/h1H3,(H,3,4)" +000 InChIKey InChI 1.03 CXHHBNMLPJOKQD-UHFFFAOYSA-N +# +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +000 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl hydrogen carbonate" +000 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "methyl hydrogen carbonate" +# +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +000 "Create component" 2010-04-27 RCSB +000 "Modify descriptor" 2011-06-04 RCSB +# +data_001 +# +_chem_comp.id 001 +_chem_comp.name "1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER" +_chem_comp.type NON-POLYMER +_chem_comp.pdbx_type HETAIN +_chem_comp.formula "C35 H42 F2 N2 O6" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms FKB-001 +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2001-11-06 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 624.715 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code 001 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1J4R +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB +# +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_model_Cartn_x_ideal +_chem_comp_atom.pdbx_model_Cartn_y_ideal +_chem_comp_atom.pdbx_model_Cartn_z_ideal +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +001 C01 C01 C 0 1 Y N N 26.108 12.501 25.848 0.484 -0.006 -3.053 C01 001 1 +001 C02 C02 C 0 1 Y N N 25.498 13.476 26.660 0.579 1.363 -3.213 C02 001 2 +001 C03 C03 C 0 1 Y N N 26.077 13.812 27.910 1.689 1.916 -3.833 C03 001 3 +001 C04 C04 C 0 1 Y N N 27.271 13.166 28.347 2.705 1.090 -4.300 C04 001 4 +001 C05 C05 C 0 1 Y N N 27.879 12.190 27.538 2.609 -0.286 -4.132 C05 001 5 +001 C06 C06 C 0 1 Y N N 27.300 11.861 26.289 1.495 -0.831 -3.510 C06 001 6 +001 O03 O03 O 0 1 N N N 25.493 14.769 28.709 1.781 3.264 -3.990 O03 001 7 +001 C07 C07 C 0 1 N N N 24.318 15.454 28.253 0.597 3.827 -3.422 C07 001 8 +001 O04 O04 O 0 1 N N N 27.862 13.516 29.556 3.796 1.629 -4.910 O04 001 9 +001 C08 C08 C 0 1 N N N 27.081 13.366 30.766 3.501 1.688 -6.307 C08 001 10 +001 O05 O05 O 0 1 N N N 29.004 11.523 28.001 3.603 -1.098 -4.582 O05 001 11 +001 C09 C09 C 0 1 N N N 29.839 10.812 27.079 3.214 -2.438 -4.272 C09 001 12 +001 C10 C10 C 0 1 N N N 25.502 12.055 24.548 -0.724 -0.603 -2.378 C10 001 13 +001 F10 F10 F 0 1 N N N 24.509 12.877 24.144 -1.837 0.211 -2.610 F10 001 14 +001 F11 F11 F 0 1 N N N 24.945 10.855 24.781 -0.964 -1.880 -2.894 F11 001 15 +001 C11 C11 C 0 1 N N N 26.460 11.880 23.441 -0.473 -0.700 -0.895 C11 001 16 +001 O11 O11 O 0 1 N N N 26.822 10.747 23.163 -0.825 0.199 -0.160 O11 001 17 +001 N12 N12 N 0 1 N N N 26.958 12.941 22.761 0.142 -1.785 -0.385 N12 001 18 +001 C12 C12 C 0 1 N N N 26.680 14.371 23.122 0.658 -2.838 -1.270 C12 001 19 +001 C13 C13 C 0 1 N N N 26.326 15.255 21.885 2.135 -3.077 -0.941 C13 001 20 +001 C14 C14 C 0 1 N N N 27.344 15.061 20.741 2.279 -3.385 0.551 C14 001 21 +001 C15 C15 C 0 1 N N N 27.564 13.571 20.408 1.790 -2.187 1.369 C15 001 22 +001 C16 C16 C 0 1 N N S 27.938 12.754 21.659 0.314 -1.935 1.067 C16 001 23 +001 C17 C17 C 0 1 N N N 29.320 13.158 22.147 -0.138 -0.679 1.766 C17 001 24 +001 O17 O17 O 0 1 N N N 30.235 13.267 21.354 0.483 0.348 1.624 O17 001 25 +001 O18 O18 O 0 1 N N N 29.567 13.406 23.456 -1.230 -0.700 2.546 O18 001 26 +001 C18 C18 C 0 1 N N S 30.921 13.770 23.757 -1.665 0.510 3.220 C18 001 27 +001 C19 C19 C 0 1 N N N 31.603 12.604 24.468 -0.998 0.597 4.595 C19 001 28 +001 C20 C20 C 0 1 N N N 33.010 13.010 24.940 0.522 0.627 4.423 C20 001 29 +001 C21 C21 C 0 1 N N N 33.954 11.846 24.721 1.189 0.713 5.797 C21 001 30 +001 C22 C22 C 0 1 Y N N 34.617 11.998 23.378 2.687 0.743 5.628 C22 001 31 +001 C23 C23 C 0 1 Y N N 35.552 13.034 23.155 3.413 -0.433 5.615 C23 001 32 +001 N23 N23 N 0 1 Y N N 36.204 13.109 21.980 4.722 -0.415 5.462 N23 001 33 +001 C24 C24 C 0 1 Y N N 35.987 12.205 20.983 5.389 0.714 5.327 C24 001 34 +001 C25 C25 C 0 1 Y N N 35.064 11.161 21.140 4.731 1.929 5.335 C25 001 35 +001 C26 C26 C 0 1 Y N N 34.371 11.062 22.354 3.354 1.950 5.489 C26 001 36 +001 C27 C27 C 0 1 N N N 30.983 15.038 24.632 -3.185 0.480 3.392 C27 001 37 +001 C28 C28 C 0 1 N N N 29.607 15.614 24.881 -3.852 0.394 2.018 C28 001 38 +001 C29 C29 C 0 1 N N N 29.219 15.326 26.330 -5.372 0.364 2.189 C29 001 39 +001 C30 C30 C 0 1 Y N N 28.253 16.389 26.784 -6.028 0.278 0.836 C30 001 40 +001 C31 C31 C 0 1 Y N N 27.048 16.577 26.093 -6.299 -0.956 0.276 C31 001 41 +001 C32 C32 C 0 1 Y N N 26.148 17.559 26.509 -6.902 -1.034 -0.966 C32 001 42 +001 C33 C33 C 0 1 Y N N 26.454 18.360 27.617 -7.234 0.122 -1.647 C33 001 43 +001 C34 C34 C 0 1 Y N N 27.662 18.169 28.307 -6.964 1.357 -1.087 C34 001 44 +001 C35 C35 C 0 1 Y N N 28.561 17.186 27.889 -6.365 1.435 0.157 C35 001 45 +001 H021 1H02 H 0 0 N N N 24.573 13.972 26.319 -0.213 2.004 -2.854 H021 001 46 +001 H061 1H06 H 0 0 N N N 27.782 11.099 25.653 1.418 -1.901 -3.383 H061 001 47 +001 H071 1H07 H 0 0 N N N 23.845 16.229 28.900 0.626 4.912 -3.524 H071 001 48 +001 H072 2H07 H 0 0 N N N 24.535 15.907 27.257 -0.277 3.436 -3.942 H072 001 49 +001 H073 3H07 H 0 0 N N N 23.545 14.695 27.986 0.540 3.564 -2.366 H073 001 50 +001 H081 1H08 H 0 0 N N N 27.554 13.646 31.735 4.351 2.115 -6.840 H081 001 51 +001 H082 2H08 H 0 0 N N N 26.122 13.924 30.653 3.306 0.682 -6.680 H082 001 52 +001 H083 3H08 H 0 0 N N N 26.708 12.317 30.832 2.621 2.312 -6.466 H083 001 53 +001 H091 1H09 H 0 0 N N N 30.743 10.276 27.451 3.984 -3.128 -4.616 H091 001 54 +001 H092 2H09 H 0 0 N N N 29.206 10.088 26.513 3.089 -2.540 -3.195 H092 001 55 +001 H093 3H09 H 0 0 N N N 30.150 11.513 26.270 2.272 -2.667 -4.770 H093 001 56 +001 H121 1H12 H 0 0 N N N 25.883 14.437 23.899 0.095 -3.757 -1.111 H121 001 57 +001 H122 2H12 H 0 0 N N N 27.530 14.809 23.694 0.561 -2.522 -2.308 H122 001 58 +001 H131 1H13 H 0 0 N N N 25.282 15.071 21.537 2.505 -3.921 -1.524 H131 001 59 +001 H132 2H13 H 0 0 N N N 26.228 16.329 22.166 2.712 -2.185 -1.186 H132 001 60 +001 H141 1H14 H 0 0 N N N 27.048 15.638 19.834 1.682 -4.262 0.800 H141 001 61 +001 H142 2H14 H 0 0 N N N 28.309 15.571 20.967 3.325 -3.580 0.783 H142 001 62 +001 H151 1H15 H 0 0 N N N 26.678 13.136 19.889 1.914 -2.398 2.432 H151 001 63 +001 H152 2H15 H 0 0 N N N 28.320 13.443 19.598 2.369 -1.304 1.103 H152 001 64 +001 H161 1H16 H 0 0 N N N 27.929 11.677 21.367 -0.280 -2.780 1.414 H161 001 65 +001 H181 1H18 H 0 0 N N N 31.451 13.996 22.802 -1.383 1.379 2.625 H181 001 66 +001 H191 1H19 H 0 0 N N N 30.982 12.209 25.305 -1.324 1.505 5.100 H191 001 67 +001 H192 2H19 H 0 0 N N N 31.626 11.687 23.832 -1.279 -0.272 5.190 H192 001 68 +001 H201 1H20 H 0 0 N N N 33.368 13.946 24.452 0.849 -0.282 3.917 H201 001 69 +001 H202 2H20 H 0 0 N N N 33.017 13.371 25.994 0.804 1.495 3.827 H202 001 70 +001 H211 1H21 H 0 0 N N N 34.692 11.736 25.549 0.863 1.622 6.303 H211 001 71 +001 H212 2H21 H 0 0 N N N 33.445 10.860 24.834 0.908 -0.155 6.393 H212 001 72 +001 H231 1H23 H 0 0 N N N 35.777 13.801 23.914 2.901 -1.378 5.723 H231 001 73 +001 H241 1H24 H 0 0 N N N 36.559 12.318 20.047 6.463 0.689 5.207 H241 001 74 +001 H251 1H25 H 0 0 N N N 34.887 10.435 20.328 5.283 2.851 5.224 H251 001 75 +001 H261 1H26 H 0 0 N N N 33.636 10.252 22.502 2.813 2.885 5.499 H261 001 76 +001 H271 1H27 H 0 0 N N N 31.522 14.845 25.588 -3.466 -0.388 3.988 H271 001 77 +001 H272 2H27 H 0 0 N N N 31.669 15.800 24.195 -3.511 1.389 3.898 H272 001 78 +001 H281 1H28 H 0 0 N N N 29.543 16.698 24.627 -3.570 1.262 1.422 H281 001 79 +001 H282 2H28 H 0 0 N N N 28.848 15.243 24.152 -3.525 -0.515 1.512 H282 001 80 +001 H291 1H29 H 0 0 N N N 28.818 14.294 26.469 -5.653 -0.505 2.785 H291 001 81 +001 H292 2H29 H 0 0 N N N 30.104 15.237 27.001 -5.698 1.272 2.695 H292 001 82 +001 H311 1H31 H 0 0 N N N 26.807 15.949 25.218 -6.040 -1.859 0.808 H311 001 83 +001 H321 1H32 H 0 0 N N N 25.199 17.701 25.964 -7.113 -1.998 -1.404 H321 001 84 +001 H331 1H33 H 0 0 N N N 25.745 19.139 27.945 -7.704 0.061 -2.618 H331 001 85 +001 H341 1H34 H 0 0 N N N 27.906 18.794 29.182 -7.223 2.260 -1.619 H341 001 86 +001 H351 1H35 H 0 0 N N N 29.511 17.039 28.429 -6.154 2.399 0.595 H351 001 87 +# +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +001 C01 C02 DOUB Y N 1 +001 C01 C06 SING Y N 2 +001 C01 C10 SING N N 3 +001 C02 C03 SING Y N 4 +001 C02 H021 SING N N 5 +001 C03 C04 DOUB Y N 6 +001 C03 O03 SING N N 7 +001 C04 C05 SING Y N 8 +001 C04 O04 SING N N 9 +001 C05 C06 DOUB Y N 10 +001 C05 O05 SING N N 11 +001 C06 H061 SING N N 12 +001 O03 C07 SING N N 13 +001 C07 H071 SING N N 14 +001 C07 H072 SING N N 15 +001 C07 H073 SING N N 16 +001 O04 C08 SING N N 17 +001 C08 H081 SING N N 18 +001 C08 H082 SING N N 19 +001 C08 H083 SING N N 20 +001 O05 C09 SING N N 21 +001 C09 H091 SING N N 22 +001 C09 H092 SING N N 23 +001 C09 H093 SING N N 24 +001 C10 F10 SING N N 25 +001 C10 F11 SING N N 26 +001 C10 C11 SING N N 27 +001 C11 O11 DOUB N N 28 +001 C11 N12 SING N N 29 +001 N12 C12 SING N N 30 +001 N12 C16 SING N N 31 +001 C12 C13 SING N N 32 +001 C12 H121 SING N N 33 +001 C12 H122 SING N N 34 +001 C13 C14 SING N N 35 +001 C13 H131 SING N N 36 +001 C13 H132 SING N N 37 +001 C14 C15 SING N N 38 +001 C14 H141 SING N N 39 +001 C14 H142 SING N N 40 +001 C15 C16 SING N N 41 +001 C15 H151 SING N N 42 +001 C15 H152 SING N N 43 +001 C16 C17 SING N N 44 +001 C16 H161 SING N N 45 +001 C17 O17 DOUB N N 46 +001 C17 O18 SING N N 47 +001 O18 C18 SING N N 48 +001 C18 C19 SING N N 49 +001 C18 C27 SING N N 50 +001 C18 H181 SING N N 51 +001 C19 C20 SING N N 52 +001 C19 H191 SING N N 53 +001 C19 H192 SING N N 54 +001 C20 C21 SING N N 55 +001 C20 H201 SING N N 56 +001 C20 H202 SING N N 57 +001 C21 C22 SING N N 58 +001 C21 H211 SING N N 59 +001 C21 H212 SING N N 60 +001 C22 C23 DOUB Y N 61 +001 C22 C26 SING Y N 62 +001 C23 N23 SING Y N 63 +001 C23 H231 SING N N 64 +001 N23 C24 DOUB Y N 65 +001 C24 C25 SING Y N 66 +001 C24 H241 SING N N 67 +001 C25 C26 DOUB Y N 68 +001 C25 H251 SING N N 69 +001 C26 H261 SING N N 70 +001 C27 C28 SING N N 71 +001 C27 H271 SING N N 72 +001 C27 H272 SING N N 73 +001 C28 C29 SING N N 74 +001 C28 H281 SING N N 75 +001 C28 H282 SING N N 76 +001 C29 C30 SING N N 77 +001 C29 H291 SING N N 78 +001 C29 H292 SING N N 79 +001 C30 C31 DOUB Y N 80 +001 C30 C35 SING Y N 81 +001 C31 C32 SING Y N 82 +001 C31 H311 SING N N 83 +001 C32 C33 DOUB Y N 84 +001 C32 H321 SING N N 85 +001 C33 C34 SING Y N 86 +001 C33 H331 SING N N 87 +001 C34 C35 DOUB Y N 88 +001 C34 H341 SING N N 89 +001 C35 H351 SING N N 90 +# +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +001 SMILES ACDLabs 10.04 "O=C(N3C(C(=O)OC(CCCc1ccccc1)CCCc2cccnc2)CCCC3)C(F)(F)c4cc(OC)c(OC)c(OC)c4" +001 SMILES_CANONICAL CACTVS 3.341 "COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4" +001 SMILES CACTVS 3.341 "COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N2CCCC[CH]2C(=O)O[CH](CCCc3ccccc3)CCCc4cccnc4" +001 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1OC)OC)C(C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4)(F)F" +001 SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1OC)OC)C(C(=O)N2CCCCC2C(=O)OC(CCCc3ccccc3)CCCc4cccnc4)(F)F" +001 InChI InChI 1.03 +"InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1" +001 InChIKey InChI 1.03 NBYCDVVSYOMFMS-VMPREFPWSA-N +# +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +001 "SYSTEMATIC NAME" ACDLabs 10.04 "(1S)-4-phenyl-1-(3-pyridin-3-ylpropyl)butyl (2S)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate" +001 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(4S)-1-phenyl-7-pyridin-3-yl-heptan-4-yl] (2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate" +# +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +001 "Create component" 2001-11-06 RCSB +001 "Modify descriptor" 2011-06-04 RCSB +# +data_002 +# +_chem_comp.id 002 +_chem_comp.name "N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-ISOLEUCYL-L-LEUCINE" +_chem_comp.type NON-POLYMER +_chem_comp.pdbx_type HETAIN +_chem_comp.formula "C23 H35 N3 O6" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2006-02-02 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag ? +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 449.541 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code 002 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 2FV9 +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB +# +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_model_Cartn_x_ideal +_chem_comp_atom.pdbx_model_Cartn_y_ideal +_chem_comp_atom.pdbx_model_Cartn_z_ideal +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +002 C1 C1 C 0 1 N N S 46.822 28.736 39.606 -1.036 0.293 0.447 C1 002 1 +002 C2 C2 C 0 1 N N S 47.362 28.034 38.343 -1.041 1.804 0.685 C2 002 2 +002 C3 C3 C 0 1 N N N 47.592 29.054 37.227 -2.288 2.191 1.482 C3 002 3 +002 C4 C4 C 0 1 N N N 48.413 28.490 36.077 -2.201 1.595 2.888 C4 002 4 +002 C5 C5 C 0 1 N N N 47.164 31.038 40.170 1.298 -0.400 0.528 C5 002 5 +002 C6 C6 C 0 1 N N N 46.616 27.699 40.714 -2.203 -0.081 -0.431 C6 002 6 +002 C7 C7 C 0 1 N N S 45.033 26.134 41.646 -4.574 -0.548 -0.745 C7 002 7 +002 C8 C8 C 0 1 N N N 44.110 26.453 42.830 -5.705 -1.025 0.168 C8 002 8 +002 C9 C9 C 0 1 N N N 49.255 34.145 39.314 3.102 1.743 -0.050 C9 002 9 +002 C10 C10 C 0 1 N N N 48.267 33.014 39.174 3.051 0.539 -0.954 C10 002 10 +002 C11 C11 C 0 1 N N N 44.371 25.081 40.768 -5.072 0.577 -1.616 C11 002 11 +002 C12 C12 C 0 1 N N N 46.362 26.955 37.909 -1.048 2.533 -0.660 C12 002 12 +002 N3 N3 N 0 1 N N N 47.721 29.826 39.993 0.214 -0.094 -0.212 N3 002 13 +002 O6 O6 O 0 1 N N N 47.572 27.258 41.353 -2.016 -0.388 -1.589 O6 002 14 +002 O1 O1 O 0 1 N N N 44.776 23.902 40.843 -4.546 1.663 -1.559 O1 002 15 +002 O2 O2 O 0 1 N N N 49.764 36.278 39.767 3.491 4.079 0.300 O2 002 16 +002 C13 C13 C 0 1 N N N 44.829 27.070 44.037 -5.227 -2.228 0.984 C13 002 17 +002 C20 C20 C 0 1 N N N 46.070 26.260 44.416 -6.295 -2.601 2.015 C20 002 18 +002 C21 C21 C 0 1 N N N 43.884 27.145 45.240 -4.984 -3.415 0.050 C21 002 19 +002 N1 N1 N 0 1 N N N 48.758 35.374 39.517 3.443 2.947 -0.549 N1 002 20 +002 O3 O3 O 0 1 N N N 50.462 33.928 39.241 2.836 1.629 1.128 O3 002 21 +002 C22 C22 C 0 1 N N R 48.164 32.160 40.439 2.615 -0.686 -0.148 C22 002 22 +002 C23 C23 C 0 1 N N N 47.734 32.989 41.662 3.673 -1.004 0.911 C23 002 23 +002 O4 O4 O 0 1 N N N 45.963 31.279 40.109 1.215 -0.446 1.737 O4 002 24 +002 N2 N2 N 0 1 N N N 45.328 27.357 40.908 -3.454 -0.074 0.071 N2 002 25 +002 O5 O5 O 0 1 N N N 43.450 25.442 40.002 -6.101 0.373 -2.453 O5 002 26 +002 C14 C14 C 0 1 Y N N 47.872 32.180 42.937 4.945 -1.443 0.233 C14 002 27 +002 C15 C15 C 0 1 Y N N 49.078 32.236 43.691 5.955 -0.528 0.000 C15 002 28 +002 C16 C16 C 0 1 Y N N 49.197 31.509 44.911 7.122 -0.931 -0.622 C16 002 29 +002 C17 C17 C 0 1 Y N N 48.108 30.717 45.376 7.280 -2.248 -1.010 C17 002 30 +002 C18 C18 C 0 1 Y N N 46.912 30.633 44.610 6.270 -3.163 -0.776 C18 002 31 +002 C19 C19 C 0 1 Y N N 46.792 31.365 43.390 5.105 -2.761 -0.151 C19 002 32 +002 H1 H1 H 0 1 N N N 45.842 29.195 39.406 -1.120 -0.226 1.402 H1 002 33 +002 H2 H2 H 0 1 N N N 48.329 27.559 38.563 -0.150 2.086 1.246 H2 002 34 +002 H31 1H3 H 0 1 N N N 48.153 29.898 37.656 -3.175 1.805 0.978 H31 002 35 +002 H32 2H3 H 0 1 N N N 46.613 29.366 36.835 -2.353 3.277 1.551 H32 002 36 +002 H41 1H4 H 0 1 N N N 48.839 27.520 36.372 -3.041 1.949 3.486 H41 002 37 +002 H42 2H4 H 0 1 N N N 49.226 29.188 35.830 -2.233 0.507 2.825 H42 002 38 +002 H43 3H4 H 0 1 N N N 47.767 28.354 35.197 -1.267 1.905 3.356 H43 002 39 +002 H7 H7 H 0 1 N N N 45.990 25.727 42.003 -4.241 -1.373 -1.374 H7 002 40 +002 H81 1H8 H 0 1 N N N 43.681 25.498 43.167 -5.992 -0.219 0.843 H81 002 41 +002 H82 2H8 H 0 1 N N N 43.351 27.170 42.485 -6.563 -1.315 -0.438 H82 002 42 +002 H101 1H10 H 0 0 N N N 48.618 32.363 38.359 4.039 0.361 -1.379 H101 002 43 +002 H102 2H10 H 0 0 N N N 47.276 33.442 38.963 2.337 0.718 -1.758 H102 002 44 +002 H121 1H12 H 0 0 N N N 45.442 27.047 38.505 -0.961 3.606 -0.493 H121 002 45 +002 H122 2H12 H 0 0 N N N 46.804 25.960 38.068 -0.208 2.189 -1.264 H122 002 46 +002 H123 3H12 H 0 0 N N N 46.123 27.084 36.843 -1.981 2.321 -1.182 H123 002 47 +002 HN3 HN3 H 0 1 N N N 48.702 29.676 40.120 0.261 -0.130 -1.180 HN3 002 48 +002 HO2 HO2 H 0 1 N N N 50.212 36.486 38.956 3.753 4.830 -0.249 HO2 002 49 +002 H13 H13 H 0 1 N N N 45.144 28.085 43.753 -4.300 -1.974 1.497 H13 002 50 +002 H201 1H20 H 0 0 N N N 45.761 25.304 44.864 -5.994 -3.509 2.537 H201 002 51 +002 H202 2H20 H 0 0 N N N 46.671 26.828 45.142 -6.406 -1.789 2.733 H202 002 52 +002 H203 3H20 H 0 0 N N N 46.671 26.066 43.515 -7.245 -2.770 1.509 H203 002 53 +002 H211 1H21 H 0 0 N N N 43.223 26.266 45.242 -4.224 -3.149 -0.685 H211 002 54 +002 H212 2H21 H 0 0 N N N 43.277 28.060 45.173 -4.644 -4.272 0.631 H212 002 55 +002 H213 3H21 H 0 0 N N N 44.473 27.163 46.169 -5.911 -3.669 -0.463 H213 002 56 +002 HN1 HN1 H 0 1 N N N 47.785 35.603 39.490 3.656 3.039 -1.491 HN1 002 57 +002 H22 H22 H 0 1 N N N 49.155 31.746 40.677 2.502 -1.540 -0.816 H22 002 58 +002 H231 1H23 H 0 0 N N N 46.680 33.278 41.540 3.868 -0.113 1.508 H231 002 59 +002 H232 2H23 H 0 0 N N N 48.373 33.882 41.733 3.311 -1.803 1.558 H232 002 60 +002 HN2 HN2 H 0 1 N N N 44.589 27.930 40.553 -3.612 0.245 0.974 HN2 002 61 +002 HO5 HO5 H 0 1 N N N 43.132 24.692 39.513 -6.421 1.094 -3.012 HO5 002 62 +002 H15 H15 H 0 1 N N N 49.906 32.832 43.337 5.832 0.501 0.303 H15 002 63 +002 H16 H16 H 0 1 N N N 50.112 31.558 45.483 7.911 -0.216 -0.804 H16 002 64 +002 H17 H17 H 0 1 N N N 48.190 30.180 46.310 8.191 -2.563 -1.496 H17 002 65 +002 H18 H18 H 0 1 N N N 46.095 30.015 44.951 6.393 -4.192 -1.080 H18 002 66 +002 H19 H19 H 0 1 N N N 45.883 31.302 42.810 4.316 -3.476 0.032 H19 002 67 +# +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +002 C1 C2 SING N N 1 +002 C1 C6 SING N N 2 +002 C1 N3 SING N N 3 +002 C1 H1 SING N N 4 +002 C2 C3 SING N N 5 +002 C2 C12 SING N N 6 +002 C2 H2 SING N N 7 +002 C3 C4 SING N N 8 +002 C3 H31 SING N N 9 +002 C3 H32 SING N N 10 +002 C4 H41 SING N N 11 +002 C4 H42 SING N N 12 +002 C4 H43 SING N N 13 +002 C5 N3 SING N N 14 +002 C5 C22 SING N N 15 +002 C5 O4 DOUB N N 16 +002 C6 O6 DOUB N N 17 +002 C6 N2 SING N N 18 +002 C7 C8 SING N N 19 +002 C7 C11 SING N N 20 +002 C7 N2 SING N N 21 +002 C7 H7 SING N N 22 +002 C8 C13 SING N N 23 +002 C8 H81 SING N N 24 +002 C8 H82 SING N N 25 +002 C9 C10 SING N N 26 +002 C9 N1 SING N N 27 +002 C9 O3 DOUB N N 28 +002 C10 C22 SING N N 29 +002 C10 H101 SING N N 30 +002 C10 H102 SING N N 31 +002 C11 O1 DOUB N N 32 +002 C11 O5 SING N N 33 +002 C12 H121 SING N N 34 +002 C12 H122 SING N N 35 +002 C12 H123 SING N N 36 +002 N3 HN3 SING N N 37 +002 O2 N1 SING N N 38 +002 O2 HO2 SING N N 39 +002 C13 C20 SING N N 40 +002 C13 C21 SING N N 41 +002 C13 H13 SING N N 42 +002 C20 H201 SING N N 43 +002 C20 H202 SING N N 44 +002 C20 H203 SING N N 45 +002 C21 H211 SING N N 46 +002 C21 H212 SING N N 47 +002 C21 H213 SING N N 48 +002 N1 HN1 SING N N 49 +002 C22 C23 SING N N 50 +002 C22 H22 SING N N 51 +002 C23 C14 SING N N 52 +002 C23 H231 SING N N 53 +002 C23 H232 SING N N 54 +002 N2 HN2 SING N N 55 +002 O5 HO5 SING N N 56 +002 C14 C15 DOUB Y N 57 +002 C14 C19 SING Y N 58 +002 C15 C16 SING Y N 59 +002 C15 H15 SING N N 60 +002 C16 C17 DOUB Y N 61 +002 C16 H16 SING N N 62 +002 C17 C18 SING Y N 63 +002 C17 H17 SING N N 64 +002 C18 C19 DOUB Y N 65 +002 C18 H18 SING N N 66 +002 C19 H19 SING N N 67 +# +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +002 SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)CC(=O)NO)C(C)CC)CC(C)C" +002 SMILES_CANONICAL CACTVS 3.341 "CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)=O" +002 SMILES CACTVS 3.341 "CC[CH](C)[CH](NC(=O)[CH](CC(=O)NO)Cc1ccccc1)C(=O)N[CH](CC(C)C)C(O)=O" +002 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](Cc1ccccc1)CC(=O)NO" +002 SMILES "OpenEye OEToolkits" 1.5.0 "CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(Cc1ccccc1)CC(=O)NO" +002 InChI InChI 1.03 +"InChI=1S/C23H35N3O6/c1-5-15(4)20(22(29)24-18(23(30)31)11-14(2)3)25-21(28)17(13-19(27)26-32)12-16-9-7-6-8-10-16/h6-10,14-15,17-18,20,32H,5,11-13H2,1-4H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)/t15-,17+,18-,20-/m0/s1" +002 InChIKey InChI 1.03 MWZOULASPWUGJJ-NFBUACBFSA-N +# +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +002 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-isoleucyl-L-leucine" +002 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2S,3S)-2-[[(2R)-4-(hydroxyamino)-4-oxo-2-(phenylmethyl)butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid" +# +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +002 "Create component" 2006-02-02 RCSB +002 "Modify descriptor" 2011-06-04 RCSB diff --git a/testing/data/cryst1.mae b/testing/data/cryst1.mae new file mode 100644 index 000000000..fd02bbd58 --- /dev/null +++ b/testing/data/cryst1.mae @@ -0,0 +1,75 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + r_pdb_PDB_CRYST1_a + r_pdb_PDB_CRYST1_b + r_pdb_PDB_CRYST1_c + r_pdb_PDB_CRYST1_alpha + r_pdb_PDB_CRYST1_beta + r_pdb_PDB_CRYST1_gamma + s_pdb_PDB_CRYST1_Space_Group + i_pdb_PDB_CRYST1_z + i_m_ct_format + ::: + 50.84 + 42.77 + 28.95 + 90 + 90 + 90 + "P 21 21 21" + 4 + 2 + m_atom[9] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + s_m_pdb_residue_name + s_m_pdb_atom_name + i_m_atomic_number + i_m_formal_charge + s_m_color_rgb + i_m_secondary_structure + r_m_pdb_occupancy + r_m_pdb_tfactor + i_pdb_PDB_serial + ::: + 1 35 19.810000 29.378000 18.578000 46 A A 38 "ALA " " N " 7 1 2E2EFF 0 1 6.53 1 + 2 4 18.443000 29.143000 19.083000 46 A A 24 "ALA " " CA " 6 0 808080 0 1 7.15 2 + 3 2 18.453000 28.941000 20.591000 46 A A 24 "ALA " " C " 6 0 808080 0 1 9 3 + 4 15 17.860000 27.994000 21.128000 46 A A 70 "ALA " " O " 8 0 FF2E2E 0 1 11.15 4 + 5 6 17.864000 27.977000 18.346000 46 A A 24 "ALA " " CB " 6 0 808080 0 1 8.99 5 + 6 29 19.172000 29.808000 21.243000 47 G A 38 "GLY " " N " 7 0 2E2EFF 0 1 9.35 6 + 7 5 19.399000 29.894000 22.655000 47 G A 24 "GLY " " CA " 6 0 808080 0 1 11.68 7 + 8 7 20.083000 28.729000 23.321000 47 G A 24 "GLY " " C " 6 0 808080 0 1 11.14 8 + 9 15 19.991000 28.584000 24.561000 47 G A 70 "GLY " " O " 8 0 FF2E2E 0 1 13.93 9 + ::: + } + m_bond[8] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + ::: + 1 1 2 1 + 2 2 3 1 + 3 2 5 1 + 4 3 4 2 + 5 3 6 1 + 6 6 7 1 + 7 7 8 1 + 8 8 9 2 + ::: + } +} + diff --git a/testing/data/desmond/Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0-out.cms b/testing/data/desmond/Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0-out.cms new file mode 100644 index 000000000..40bd5ce72 --- /dev/null +++ b/testing/data/desmond/Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0-out.cms @@ -0,0 +1,11395 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_leadoptmap_moltype + s_fep_fragname + r_chorus_box_ax + r_chorus_box_ay + r_chorus_box_az + r_chorus_box_bx + r_chorus_box_by + r_chorus_box_bz + r_chorus_box_cx + r_chorus_box_cy + r_chorus_box_cz + s_ffio_ct_type + s_m_original_cms_file + s_chorus_trajectory_file + i_m_ct_format + ::: + "Bace_mapper_20143_3a51a59_e85111a_solvent_4-out (full system)" + ligand + none + 26.793888092041 + 0 + 0 + 0 + 32.8073348999023 + 0 + 0 + 0 + 28.8122005462646 + full_system + Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0-out.cms + Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0-out.idx + 2 + m_atom[2524] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + i_m_atomic_number + i_m_formal_charge + i_m_visibility + s_m_color_rgb + r_ffio_x_vel + r_ffio_y_vel + r_ffio_z_vel + i_fep_mapping + i_rest_hotregion + i_fep_subst + i_m_Hcount + i_m_original_index + ::: + 1 3 1.489269 2.196039 -9.697007 900 10 -0.16775 -0.16775 "UNK " " C1 " 6 0 1 1EE11E 0 0 0 1 0 1 3 1 + 2 25 0.526522 3.267926 -9.891304 900 38 0.08921 0.08921 "UNK " " N1 " 7 0 1 2F2FFF 0 0 0 2 0 1 0 2 + 3 2 -0.480757 3.181819 -10.778575 900 10 0.24769 0.24769 "UNK " " C19" 6 0 1 1EE11E 0 0 0 3 0 1 0 3 + 4 25 -0.912153 2.200959 -11.511567 900 38 -0.58912 -0.58912 "UNK " " N2 " 7 0 1 2F2FFF 0 0 0 4 0 1 2 4 + 5 31 -1.043841 4.372266 -10.813780 900 38 -0.27379 -0.27379 "UNK " " N3 " 7 1 1 2F2FFF 0 0 0 5 0 1 1 5 + 6 3 -0.458897 5.410022 -9.951191 900 10 0.13250 0.13250 "UNK " " C2 " 6 0 1 1EE11E 0 0 0 6 0 1 0 6 + 7 2 0.213179 6.549540 -10.819997 900 10 -0.12755 -0.12755 "UNK " " C3 " 6 0 1 1EE11E 0 0 0 7 1 1 0 7 + 8 2 0.383727 6.450296 -12.224270 900 10 -0.11879 -0.11879 "UNK " " C4 " 6 0 1 1EE11E 0 0 0 8 1 1 1 8 + 9 2 0.757939 7.514107 -13.059052 900 10 -0.11708 -0.11708 "UNK " " C5 " 6 0 1 1EE11E 0 0 0 9 1 1 1 9 + 10 2 1.029359 8.689258 -12.410141 900 10 -0.08028 -0.08028 "UNK " " C6 " 6 0 1 1EE11E 0 0 0 10 1 1 1 10 + 11 2 0.919189 8.897817 -11.001310 900 10 -0.01272 -0.01272 "UNK " " C7 " 6 0 1 1EE11E 0 0 0 11 1 1 0 11 + 12 2 1.175211 10.217360 -10.336586 900 10 -0.06198 -0.06198 "UNK " " C8 " 6 0 1 1EE11E 0 0 0 12 1 1 0 12 + 13 2 0.051160 10.950606 -9.833241 900 10 -0.11177 -0.11177 "UNK " " C9 " 6 0 1 1EE11E 0 0 0 13 1 98 1 13 + 14 2 0.198595 12.263297 -9.375507 900 10 -0.11458 -0.11458 "UNK " " C10" 6 0 1 1EE11E 0 0 0 14 1 97 1 14 + 15 2 1.522081 12.870853 -9.326460 900 10 -0.10233 -0.10233 "UNK " " C11" 6 0 1 1EE11E 0 0 0 15 1 198 1 15 + 16 2 2.648975 12.021859 -9.612895 900 10 0.15968 0.15968 "UNK " " C12" 6 0 1 1EE11E 0 0 0 16 1 1 0 16 + 17 57 4.273664 12.634566 -9.393271 900 9 -0.21678 -0.21678 "UNK " "CL1 " 17 0 1 006400 0 0 0 17 1 1 0 17 + 18 2 2.490012 10.728539 -10.165363 900 10 -0.10490 -0.10490 "UNK " " C13" 6 0 1 1EE11E 0 0 0 18 1 1 1 18 + 19 2 0.536487 7.791361 -10.273532 900 10 -0.09006 -0.09006 "UNK " " C14" 6 0 1 1EE11E 0 0 0 19 1 1 1 19 + 20 3 -1.451863 5.926930 -8.901999 900 10 -0.19720 -0.19720 "UNK " " C15" 6 0 1 1EE11E 0 0 0 20 0 1 1 20 + 21 3 -2.928390 6.007609 -9.071514 900 10 -0.14528 -0.14528 "UNK " " C16" 6 0 1 1EE11E 0 0 0 21 0 1 2 21 + 22 3 -2.367210 4.896691 -8.187718 900 10 -0.14528 -0.14528 "UNK " " C17" 6 0 1 1EE11E 0 0 0 22 0 1 2 22 + 23 2 0.645041 4.606570 -9.284127 900 10 0.34523 0.34523 "UNK " " C18" 6 0 1 1EE11E 0 0 0 23 0 1 0 23 + 24 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-0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1871 + 1872 42 -10.105879 8.965323 -1.542090 596 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1872 + 1873 42 -10.335427 8.623383 -3.122284 596 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1873 + 1874 16 -1.432721 8.109622 3.562012 597 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1874 + 1875 42 -1.892991 7.555950 2.868038 597 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1875 + 1876 42 -0.449810 8.124511 3.378528 597 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1876 + 1877 16 9.830600 9.858460 2.831202 598 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1877 + 1878 42 10.464768 10.548120 3.180773 598 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1878 + 1879 42 9.079388 9.737069 3.480003 598 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1879 + 1880 16 6.823919 -3.309851 2.280704 599 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1880 + 1881 42 6.232574 -2.899156 1.586703 599 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1881 + 1882 42 6.422896 -3.169214 3.185911 599 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1882 + 1883 16 13.176409 -9.546516 -0.735180 600 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1883 + 1884 42 13.281497 -8.553916 -0.674324 600 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1884 + 1885 42 12.227147 -9.768129 -0.958304 600 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1885 + 1886 16 -12.629387 6.153065 -1.864531 601 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1886 + 1887 42 -12.440694 6.791076 -2.611079 601 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1887 + 1888 42 -11.772131 5.905158 -1.413248 601 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1888 + 1889 16 4.239458 -2.460599 12.100889 602 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1889 + 1890 42 3.696500 -1.856362 12.684061 602 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1890 + 1891 42 4.467059 -1.986702 11.250229 602 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1891 + 1892 16 -8.691875 -4.610074 1.702644 603 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1892 + 1893 42 -9.594069 -4.241136 1.926111 603 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1893 + 1894 42 -8.328989 -4.139095 0.898595 603 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1894 + 1895 16 1.880668 -16.042477 8.611566 604 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1895 + 1896 42 1.576093 -15.090163 8.593307 604 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1896 + 1897 42 1.915413 -16.363220 9.558091 604 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1897 + 1898 16 -7.589333 9.769529 3.325875 605 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1898 + 1899 42 -7.423560 8.797474 3.159663 605 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1899 + 1900 42 -6.836571 10.148793 3.863935 605 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1900 + 1901 16 -0.024192 -9.252246 -3.317583 606 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1901 + 1902 42 -0.634453 -8.540638 -2.969454 606 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1902 + 1903 42 -0.567642 -10.010444 -3.677854 606 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1903 + 1904 16 0.836479 10.774105 13.501518 607 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1904 + 1905 42 1.765665 10.827873 13.135841 607 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1905 + 1906 42 0.753749 11.380958 14.292021 607 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1906 + 1907 16 -4.911582 -9.637993 -8.636191 608 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1907 + 1908 42 -5.269613 -8.983717 -9.302324 608 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1908 + 1909 42 -4.791041 -9.183124 -7.753832 608 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1909 + 1910 16 11.175675 -5.184239 -7.702954 609 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1910 + 1911 42 12.151099 -5.379442 -7.600742 609 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1911 + 1912 42 10.906433 -4.478811 -7.047305 609 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1912 + 1913 16 -7.988730 -6.636171 8.467566 610 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1913 + 1914 42 -8.969329 -6.788608 8.590819 610 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1914 + 1915 42 -7.668655 -5.966650 9.137861 610 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1915 + 1916 16 -10.533096 0.354347 -10.382147 611 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1916 + 1917 42 -10.943105 1.264270 -10.444854 611 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1917 + 1918 42 -9.543954 0.441877 -10.264097 611 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1918 + 1919 16 11.596927 -9.180143 10.448917 612 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1919 + 1920 42 11.953970 -9.022532 11.369612 612 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1920 + 1921 42 12.303611 -9.609138 9.886279 612 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1921 + 1922 16 -0.809054 -14.541091 3.625492 613 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1922 + 1923 42 -0.842241 -14.958591 4.533564 613 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1923 + 1924 42 0.089102 -14.703125 3.216762 613 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1924 + 1925 16 0.249867 1.126945 8.893727 614 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1925 + 1926 42 -0.711676 0.852315 8.898046 614 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1926 + 1927 42 0.514755 1.398642 7.968521 614 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1927 + 1928 16 -3.549070 -3.311760 -9.923714 615 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1928 + 1929 42 -3.037695 -3.842384 -9.247744 615 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1929 + 1930 42 -4.079789 -3.931534 -10.501828 615 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1930 + 1931 16 -1.089415 -6.884129 -6.017594 616 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1931 + 1932 42 -0.518099 -6.457066 -6.718461 616 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1932 + 1933 42 -1.080263 -6.320883 -5.191357 616 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1933 + 1934 16 -9.764703 -11.860248 2.880713 617 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1934 + 1935 42 -10.475674 -11.612513 2.222576 617 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1935 + 1936 42 -8.879208 -11.528373 2.555503 617 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1936 + 1937 16 10.355279 6.663266 -5.530178 618 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1937 + 1938 42 10.168189 6.854261 -4.566578 618 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1938 + 1939 42 9.682088 7.134362 -6.100163 618 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1939 + 1940 16 -12.963331 0.609434 -8.829053 619 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1940 + 1941 42 -13.621345 0.695228 -9.577150 619 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1941 + 1942 42 -12.070484 0.351726 -9.198391 619 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1942 + 1943 16 -5.513228 -14.462469 2.467771 620 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1943 + 1944 42 -4.565392 -14.405780 2.154105 620 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1944 + 1945 42 -5.555882 -15.011897 3.302223 620 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1945 + 1946 16 -3.790437 12.886842 -7.404731 621 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1946 + 1947 42 -3.150414 12.445062 -6.776082 621 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1947 + 1948 42 -3.291931 13.231865 -8.199998 621 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1948 + 1949 16 6.434945 10.799956 5.276314 622 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1949 + 1950 42 5.841982 10.834420 6.080806 622 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1950 + 1951 42 5.873700 10.738320 4.450963 622 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1951 + 1952 16 5.978913 6.799328 -5.251358 623 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1952 + 1953 42 6.559063 6.080963 -4.867463 623 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1953 + 1954 42 5.341515 6.397279 -5.908683 623 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1954 + 1955 16 6.519456 -10.222674 -12.638943 624 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1955 + 1956 42 7.062578 -9.454879 -12.299077 624 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1956 + 1957 42 5.755679 -10.392202 -12.016125 624 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1957 + 1958 16 -7.267676 8.339499 -12.763975 625 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1958 + 1959 42 -7.961447 8.931170 -12.353359 625 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1959 + 1960 42 -6.973355 8.727425 -13.637411 625 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1960 + 1961 16 5.374222 7.841597 3.793754 626 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1961 + 1962 42 4.665791 7.992782 4.483150 626 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1962 + 1963 42 6.195807 7.479374 4.233974 626 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1963 + 1964 16 -0.422628 15.125279 1.848000 627 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1964 + 1965 42 -0.580601 15.226729 0.865780 627 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1965 + 1966 42 -0.229725 14.166645 2.057306 627 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1966 + 1967 16 -11.180572 13.737247 0.485929 628 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1967 + 1968 42 -11.196162 13.367899 1.415089 628 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1968 + 1969 42 -11.447741 13.023157 -0.161138 628 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1969 + 1970 16 -10.318499 9.768364 2.629156 629 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1970 + 1971 42 -10.665223 10.705723 2.595435 629 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1971 + 1972 42 -9.382240 9.771728 2.980452 629 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1972 + 1973 16 -3.150682 10.673762 -2.907012 630 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1973 + 1974 42 -3.036168 11.425992 -2.258135 630 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1974 + 1975 42 -2.335988 10.603127 -3.482582 630 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1975 + 1976 16 8.344589 7.698320 13.861157 631 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1976 + 1977 42 7.797098 7.543345 14.683492 631 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1977 + 1978 42 8.698014 8.633761 13.867422 631 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1978 + 1979 16 -0.237004 -7.024575 -0.382521 632 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1979 + 1980 42 0.140891 -6.169514 -0.737584 632 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1980 + 1981 42 -0.233347 -7.000870 0.617192 632 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1981 + 1982 16 -2.398885 -0.362478 -14.186480 633 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1982 + 1983 42 -2.548404 -1.339989 -14.037747 633 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1983 + 1984 42 -3.248709 0.134990 -14.012341 633 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1984 + 1985 16 6.695307 4.539927 11.880277 634 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1985 + 1986 42 7.309164 4.705220 11.108359 634 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1986 + 1987 42 7.224013 4.207791 12.661399 634 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1987 + 1988 16 12.105453 -12.069615 -12.783309 635 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1988 + 1989 42 11.904497 -11.844799 -13.736763 635 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1989 + 1990 42 12.931816 -11.586486 -12.493982 635 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1990 + 1991 16 10.796736 9.135574 -1.011658 636 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1991 + 1992 42 11.781289 8.960822 -1.000990 636 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1992 + 1993 42 10.570349 9.810349 -0.309211 636 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1993 + 1994 16 11.747460 -5.459413 -11.885487 637 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1994 + 1995 42 12.116240 -5.375441 -12.811206 637 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1995 + 1996 42 11.973652 -6.361158 -11.517118 637 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1996 + 1997 16 -9.978690 6.137578 -14.116402 638 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 1997 + 1998 42 -9.531318 6.774822 -14.743918 638 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 1998 + 1999 42 -9.284626 5.629597 -13.606277 638 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 1999 + 2000 16 4.463184 -11.313443 13.829688 639 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2000 + 2001 42 5.110775 -11.377876 13.070425 639 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2001 + 2002 42 4.291186 -10.351126 14.040314 639 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2002 + 2003 16 3.193390 15.020231 4.931575 640 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2003 + 2004 42 3.529919 14.879328 4.000501 640 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2004 + 2005 42 3.191218 14.148061 5.420766 640 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2005 + 2006 16 -12.694661 11.648407 10.731876 641 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2006 + 2007 42 -12.914201 10.767621 11.151416 641 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2007 + 2008 42 -11.791909 11.598320 10.304637 641 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2008 + 2009 16 0.599538 -4.507936 -0.786285 642 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2009 + 2010 42 0.323656 -4.254233 0.140822 642 21 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"SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2427 + 2428 42 -3.105984 15.728092 -13.429819 781 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2428 + 2429 16 -0.938251 -12.382182 -11.658540 782 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2429 + 2430 42 -1.591607 -11.629905 -11.743428 782 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2430 + 2431 42 -0.288601 -12.346722 -12.417945 782 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2431 + 2432 16 -11.120654 2.569338 10.516639 783 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2432 + 2433 42 -10.340592 2.780947 9.927811 783 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2433 + 2434 42 -10.793101 2.330357 11.430749 783 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2434 + 2435 16 -12.076805 -6.314575 -1.001292 784 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2435 + 2436 42 -13.034854 -6.584579 -0.905149 784 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2436 + 2437 42 -11.529042 -6.774974 -0.302726 784 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2437 + 2438 16 1.511464 -3.471479 12.275969 785 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2438 + 2439 42 2.335732 -3.055425 11.891933 785 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2439 + 2440 42 1.265338 -4.279322 11.740426 785 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2440 + 2441 16 2.808814 -12.299199 -12.614419 786 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2441 + 2442 42 3.516820 -12.119406 -13.297351 786 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2442 + 2443 42 3.165314 -12.926311 -11.921864 786 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2443 + 2444 16 9.136727 -16.424639 -4.136580 787 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2444 + 2445 42 8.963046 -15.947985 -3.274815 787 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2445 + 2446 42 9.945696 -16.034353 -4.576188 787 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2446 + 2447 16 6.037253 7.382793 12.483090 788 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2447 + 2448 42 6.902699 7.582752 12.942455 788 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2448 + 2449 42 6.022081 6.422642 12.204022 788 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2449 + 2450 16 5.277748 -13.242150 -11.470141 789 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2450 + 2451 42 5.899482 -12.894694 -12.172080 789 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2451 + 2452 42 5.771847 -13.340444 -10.606308 789 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2452 + 2453 16 1.476448 -15.931738 2.832153 790 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2453 + 2454 42 0.856208 -16.650835 2.518776 790 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2454 + 2455 42 1.471542 -15.899559 3.831621 790 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2455 + 2456 16 6.172471 15.937417 -5.100372 791 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2456 + 2457 42 6.314441 15.070124 -5.577497 791 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2457 + 2458 42 6.512752 16.688602 -5.665992 791 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2458 + 2459 16 9.424591 13.556996 -11.224674 792 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2459 + 2460 42 10.345086 13.181214 -11.117547 792 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2460 + 2461 42 9.050611 13.784242 -10.325509 792 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2461 + 2462 16 11.245143 -12.344754 -10.158292 793 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2462 + 2463 42 10.348102 -11.917500 -10.045263 793 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2463 + 2464 42 11.562629 -12.209987 -11.096925 793 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2464 + 2465 16 -2.894402 -4.336821 -2.501620 794 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2465 + 2466 42 -3.463549 -4.346649 -3.323797 794 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2466 + 2467 42 -2.047840 -3.838305 -2.688202 794 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2467 + 2468 16 -10.555525 -4.378359 -7.927847 795 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2468 + 2469 42 -10.061487 -3.584074 -7.574246 795 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2469 + 2470 42 -10.280004 -5.195080 -7.420847 795 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2470 + 2471 16 10.003163 -6.152420 6.818039 796 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2471 + 2472 42 9.375900 -6.004312 6.053445 796 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2472 + 2473 42 9.660212 -6.896679 7.391157 796 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2473 + 2474 16 1.259266 15.707790 -12.164870 797 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2474 + 2475 42 0.828778 16.046375 -11.328186 797 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2475 + 2476 42 0.589052 15.193509 -12.699964 797 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2476 + 2477 16 0.909262 9.980274 9.188251 798 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2477 + 2478 42 1.321694 10.889885 9.238357 798 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2478 + 2479 42 1.166849 9.452462 9.997610 798 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2479 + 2480 16 -9.798960 -13.503957 5.280982 799 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2480 + 2481 42 -8.814429 -13.401212 5.139036 799 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2481 + 2482 42 -10.288353 -12.840622 4.714867 799 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2482 + 2483 16 9.727884 0.200713 0.544682 800 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2483 + 2484 42 8.918559 0.747983 0.331399 800 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2484 + 2485 42 9.924234 0.263402 1.523213 800 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2485 + 2486 16 9.121725 -5.715392 -12.787180 801 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2486 + 2487 42 8.941257 -4.988579 -13.449882 801 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2487 + 2488 42 9.981891 -5.527925 -12.312864 801 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2488 + 2489 16 10.810518 -14.707184 13.591305 802 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2489 + 2490 42 10.581666 -15.286284 14.373787 802 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2490 + 2491 42 11.803459 -14.679992 13.475868 802 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2491 + 2492 16 -5.616739 14.303098 -1.473695 803 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2492 + 2493 42 -6.597820 14.496619 -1.468151 803 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2493 + 2494 42 -5.267885 14.376084 -2.408021 803 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2494 + 2495 16 7.803883 6.981730 5.152136 804 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2495 + 2496 42 7.325256 7.221080 5.996900 804 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2496 + 2497 42 8.725678 6.661463 5.370585 804 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2497 + 2498 16 3.126970 -6.430378 12.827070 805 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2498 + 2499 42 3.358643 -5.682950 13.449710 805 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2499 + 2500 42 2.203963 -6.291336 12.468280 805 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2500 + 2501 16 11.881155 -5.862216 11.627481 806 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2501 + 2502 42 11.015185 -6.042796 11.161122 806 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2502 + 2503 42 12.530046 -5.460058 10.981561 806 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2503 + 2504 16 -3.697356 1.116233 -3.857076 807 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2504 + 2505 42 -4.357892 0.413073 -3.593904 807 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2505 + 2506 42 -2.917249 0.687058 -4.312315 807 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2506 + 2507 16 4.177950 -5.629851 -0.147485 808 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2507 + 2508 42 3.789364 -4.921409 -0.736650 808 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2508 + 2509 42 3.627750 -5.710968 0.683598 808 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2509 + 2510 16 -8.301951 0.450751 8.014123 809 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2510 + 2511 42 -8.024242 -0.004760 8.859927 809 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2511 + 2512 42 -9.297591 0.415264 7.927840 809 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2512 + 2513 16 10.319355 -10.086034 -12.290388 810 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2513 + 2514 42 9.710413 -10.318707 -11.532064 810 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2514 + 2515 42 10.670254 -10.925322 -12.705671 810 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2515 + 2516 16 5.363238 1.573234 -9.902656 811 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2516 + 2517 42 5.662833 0.986331 -9.150470 811 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2517 + 2518 42 4.682960 1.088872 -10.452757 811 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2518 + 2519 16 9.290047 2.182738 -13.343369 812 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2519 + 2520 42 8.509867 1.814891 -12.837392 812 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2520 + 2521 42 9.320020 1.771894 -14.254580 812 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2521 + 2522 16 9.122919 4.972685 0.725123 813 70 -0.82000 -0.82000 "SPC " " O " 8 0 1 <> 0 0 0 <> <> <> 2 2522 + 2523 42 9.644877 4.566780 -0.025077 813 21 0.41000 0.41000 "SPC " " H1 " 1 0 1 <> 0 0 0 <> <> <> 0 2523 + 2524 42 9.541727 4.720233 1.597402 813 21 0.41000 0.41000 "SPC " " H2 " 1 0 1 <> 0 0 0 <> <> <> 0 2524 + ::: + } + m_bond[1806] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + b_m_thin_bond + ::: + 1 1 2 1 2 2 0 + 2 1 25 1 2 2 0 + 3 1 26 1 2 2 0 + 4 1 27 1 2 2 0 + 5 2 1 1 2 2 0 + 6 2 3 1 2 2 0 + 7 2 23 1 2 2 0 + 8 3 2 1 2 2 0 + 9 3 4 1 2 2 0 + 10 3 5 2 2 2 0 + 11 4 3 1 2 2 0 + 12 4 28 1 2 2 0 + 13 4 43 1 2 2 0 + 14 5 3 2 2 2 0 + 15 5 6 1 2 2 0 + 16 5 29 1 2 2 0 + 17 6 5 1 2 2 0 + 18 6 7 1 2 2 0 + 19 6 20 1 2 2 0 + 20 6 23 1 2 2 0 + 21 7 6 1 2 2 0 + 22 7 8 2 2 2 0 + 23 7 19 1 2 2 0 + 24 8 7 2 2 2 0 + 25 8 9 1 2 2 0 + 26 8 30 1 2 2 0 + 27 9 8 1 2 2 0 + 28 9 10 2 2 2 0 + 29 9 31 1 2 2 0 + 30 10 9 2 2 2 0 + 31 10 11 1 2 2 0 + 32 10 32 1 2 2 0 + 33 11 10 1 2 2 0 + 34 11 12 1 2 2 0 + 35 11 19 2 2 2 0 + 36 12 11 1 2 2 0 + 37 12 13 2 2 2 0 + 38 12 18 1 2 2 0 + 39 13 12 2 2 2 0 + 40 13 14 1 2 2 0 + 41 13 33 1 2 2 0 + 42 14 13 1 2 2 0 + 43 14 15 2 2 2 0 + 44 14 34 1 1 1 <> + 45 15 14 2 2 2 0 + 46 15 16 1 2 2 0 + 47 15 35 1 2 2 0 + 48 16 15 1 2 2 0 + 49 16 18 2 2 2 0 + 50 16 17 1 1 1 <> + 51 18 12 1 2 2 0 + 52 18 16 2 2 2 0 + 53 18 36 1 2 2 0 + 54 19 7 1 2 2 0 + 55 19 11 2 2 2 0 + 56 19 37 1 2 2 0 + 57 20 6 1 2 2 0 + 58 20 21 1 2 2 0 + 59 20 22 1 2 2 0 + 60 20 38 1 2 2 0 + 61 21 20 1 2 2 0 + 62 21 22 1 2 2 0 + 63 21 39 1 2 2 0 + 64 21 40 1 2 2 0 + 65 22 20 1 2 2 0 + 66 22 21 1 2 2 0 + 67 22 41 1 2 2 0 + 68 22 42 1 2 2 0 + 69 23 2 1 2 2 0 + 70 23 6 1 2 2 0 + 71 23 24 2 2 2 0 + 72 24 23 2 2 2 0 + 73 25 1 1 2 2 0 + 74 26 1 1 2 2 0 + 75 27 1 1 2 2 0 + 76 28 4 1 2 2 0 + 77 29 5 1 2 2 0 + 78 30 8 1 2 2 0 + 79 31 9 1 2 2 0 + 80 32 10 1 2 2 0 + 81 33 13 1 2 2 0 + 82 35 15 1 2 2 0 + 83 36 18 1 2 2 0 + 84 37 19 1 2 2 0 + 85 38 20 1 2 2 0 + 86 39 21 1 2 2 0 + 87 40 21 1 2 2 0 + 88 41 22 1 2 2 0 + 89 42 22 1 2 2 0 + 90 43 4 1 2 2 0 + 91 44 45 1 2 2 0 + 92 44 68 1 2 2 0 + 93 44 69 1 2 2 0 + 94 44 70 1 2 2 0 + 95 45 44 1 2 2 0 + 96 45 46 1 2 2 0 + 97 45 66 1 2 2 0 + 98 46 45 1 2 2 0 + 99 46 47 1 2 2 0 + 100 46 48 2 2 2 0 + 101 47 46 1 2 2 0 + 102 47 71 1 2 2 0 + 103 47 85 1 2 2 0 + 104 48 46 2 2 2 0 + 105 48 49 1 2 2 0 + 106 48 72 1 2 2 0 + 107 49 48 1 2 2 0 + 108 49 50 1 2 2 0 + 109 49 63 1 2 2 0 + 110 49 66 1 2 2 0 + 111 50 49 1 2 2 0 + 112 50 51 2 2 2 0 + 113 50 62 1 2 2 0 + 114 51 50 2 2 2 0 + 115 51 52 1 2 2 0 + 116 51 73 1 2 2 0 + 117 52 51 1 2 2 0 + 118 52 53 2 2 2 0 + 119 52 74 1 2 2 0 + 120 53 52 2 2 2 0 + 121 53 54 1 2 2 0 + 122 53 75 1 2 2 0 + 123 54 53 1 2 2 0 + 124 54 55 1 2 2 0 + 125 54 62 2 2 2 0 + 126 55 54 1 2 2 0 + 127 55 56 2 2 2 0 + 128 55 61 1 2 2 0 + 129 56 55 2 2 2 0 + 130 56 57 1 2 2 0 + 131 56 76 1 2 2 0 + 132 57 56 1 2 2 0 + 133 57 58 2 2 2 0 + 134 58 57 2 2 2 0 + 135 58 59 1 2 2 0 + 136 58 77 1 2 2 0 + 137 59 58 1 2 2 0 + 138 59 60 1 2 2 0 + 139 59 61 2 2 2 0 + 140 60 59 1 2 2 0 + 141 61 55 1 2 2 0 + 142 61 59 2 2 2 0 + 143 61 78 1 2 2 0 + 144 62 50 1 2 2 0 + 145 62 54 2 2 2 0 + 146 62 79 1 2 2 0 + 147 63 49 1 2 2 0 + 148 63 64 1 2 2 0 + 149 63 65 1 2 2 0 + 150 63 80 1 2 2 0 + 151 64 63 1 2 2 0 + 152 64 65 1 2 2 0 + 153 64 81 1 2 2 0 + 154 64 82 1 2 2 0 + 155 65 63 1 2 2 0 + 156 65 64 1 2 2 0 + 157 65 83 1 2 2 0 + 158 65 84 1 2 2 0 + 159 66 45 1 2 2 0 + 160 66 49 1 2 2 0 + 161 66 67 2 2 2 0 + 162 67 66 2 2 2 0 + 163 68 44 1 2 2 0 + 164 69 44 1 2 2 0 + 165 70 44 1 2 2 0 + 166 71 47 1 2 2 0 + 167 72 48 1 2 2 0 + 168 73 51 1 2 2 0 + 169 74 52 1 2 2 0 + 170 75 53 1 2 2 0 + 171 76 56 1 2 2 0 + 172 77 58 1 2 2 0 + 173 78 61 1 2 2 0 + 174 79 62 1 2 2 0 + 175 80 63 1 2 2 0 + 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<> + 1794 2504 2506 1 1 1 <> + 1795 2507 2508 1 1 1 <> + 1796 2507 2509 1 1 1 <> + 1797 2510 2511 1 1 1 <> + 1798 2510 2512 1 1 1 <> + 1799 2513 2514 1 1 1 <> + 1800 2513 2515 1 1 1 <> + 1801 2516 2517 1 1 1 <> + 1802 2516 2518 1 1 1 <> + 1803 2519 2520 1 1 1 <> + 1804 2519 2521 1 1 1 <> + 1805 2522 2523 1 1 1 <> + 1806 2522 2524 1 1 1 <> + ::: + } +} + +f_m_ct { + s_m_title + s_leadoptmap_moltype + s_fep_fragname + r_chorus_box_ax + r_chorus_box_ay + r_chorus_box_az + r_chorus_box_bx + r_chorus_box_by + r_chorus_box_bz + r_chorus_box_cx + r_chorus_box_cy + r_chorus_box_cz + s_ffio_ct_type + s_fepio_name + i_fepio_stage + s_m_original_cms_file + s_chorus_trajectory_file + i_m_ct_format + ::: + CAT-13d + ligand + none + 26.793888092041 + 0 + 0 + 0 + 32.8073348999023 + 0 + 0 + 0 + 28.8122005462646 + solute + desmond_setup + 1 + Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0-out.cms + Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0-out.idx + 2 + m_atom[43] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_atom_name + i_m_atomic_number + i_m_formal_charge + s_m_color_rgb + r_ffio_x_vel + r_ffio_y_vel + r_ffio_z_vel + i_fep_mapping + i_rest_hotregion + i_fep_subst + i_m_Hcount + ::: + 1 3 1.489269 2.196039 -9.697007 900 10 -0.16775 -0.16775 " C1 " 6 0 1EE11E 0 0 0 1 0 1 3 + 2 25 0.526522 3.267926 -9.891304 900 38 0.08921 0.08921 " N1 " 7 0 2F2FFF 0 0 0 2 0 1 0 + 3 2 -0.480757 3.181819 -10.778575 900 10 0.24769 0.24769 " C19" 6 0 1EE11E 0 0 0 3 0 1 0 + 4 25 -0.912153 2.200959 -11.511567 900 38 -0.58912 -0.58912 " N2 " 7 0 2F2FFF 0 0 0 4 0 1 2 + 5 31 -1.043841 4.372266 -10.813780 900 38 -0.27379 -0.27379 " N3 " 7 1 2F2FFF 0 0 0 5 0 1 1 + 6 3 -0.458897 5.410022 -9.951191 900 10 0.13250 0.13250 " C2 " 6 0 1EE11E 0 0 0 6 0 1 0 + 7 2 0.213179 6.549540 -10.819997 900 10 -0.12755 -0.12755 " C3 " 6 0 1EE11E 0 0 0 7 1 1 0 + 8 2 0.383727 6.450296 -12.224270 900 10 -0.11879 -0.11879 " C4 " 6 0 1EE11E 0 0 0 8 1 1 1 + 9 2 0.757939 7.514107 -13.059052 900 10 -0.11708 -0.11708 " C5 " 6 0 1EE11E 0 0 0 9 1 1 1 + 10 2 1.029359 8.689258 -12.410141 900 10 -0.08028 -0.08028 " C6 " 6 0 1EE11E 0 0 0 10 1 1 1 + 11 2 0.919189 8.897817 -11.001310 900 10 -0.01272 -0.01272 " C7 " 6 0 1EE11E 0 0 0 11 1 1 0 + 12 2 1.175211 10.217360 -10.336586 900 10 -0.06198 -0.06198 " C8 " 6 0 1EE11E 0 0 0 12 1 1 0 + 13 2 0.051160 10.950606 -9.833241 900 10 -0.11177 -0.11177 " C9 " 6 0 1EE11E 0 0 0 13 1 98 1 + 14 2 0.198595 12.263297 -9.375507 900 10 -0.11458 -0.11458 " C10" 6 0 1EE11E 0 0 0 14 1 97 1 + 15 2 1.522081 12.870853 -9.326460 900 10 -0.10233 -0.10233 " C11" 6 0 1EE11E 0 0 0 15 1 198 1 + 16 2 2.648975 12.021859 -9.612895 900 10 0.15968 0.15968 " C12" 6 0 1EE11E 0 0 0 16 1 1 0 + 17 57 4.273664 12.634566 -9.393271 900 9 -0.21678 -0.21678 "CL1 " 17 0 006400 0 0 0 17 1 1 0 + 18 2 2.490012 10.728539 -10.165363 900 10 -0.10490 -0.10490 " C13" 6 0 1EE11E 0 0 0 18 1 1 1 + 19 2 0.536487 7.791361 -10.273532 900 10 -0.09006 -0.09006 " C14" 6 0 1EE11E 0 0 0 19 1 1 1 + 20 3 -1.451863 5.926930 -8.901999 900 10 -0.19720 -0.19720 " C15" 6 0 1EE11E 0 0 0 20 0 1 1 + 21 3 -2.928390 6.007609 -9.071514 900 10 -0.14528 -0.14528 " C16" 6 0 1EE11E 0 0 0 21 0 1 2 + 22 3 -2.367210 4.896691 -8.187718 900 10 -0.14528 -0.14528 " C17" 6 0 1EE11E 0 0 0 22 0 1 2 + 23 2 0.645041 4.606570 -9.284127 900 10 0.34523 0.34523 " C18" 6 0 1EE11E 0 0 0 23 0 1 0 + 24 15 1.398688 4.914799 -8.349272 900 75 -0.36133 -0.36133 " O1 " 8 0 FF5757 0 0 0 24 0 1 0 + 25 41 2.182793 2.392775 -8.879436 900 21 0.10703 0.10703 " H1 " 1 0 FFFFFF 0 0 0 25 0 1 0 + 26 41 0.907668 1.300047 -9.480117 900 21 0.10703 0.10703 " H2 " 1 0 FFFFFF 0 0 0 26 0 1 0 + 27 41 1.916889 1.969936 -10.673797 900 21 0.10703 0.10703 " H3 " 1 0 FFFFFF 0 0 0 27 0 1 0 + 28 43 -0.244510 1.467134 -11.700904 900 21 0.38560 0.38560 " H4 " 1 0 FFFFFF 0 0 0 28 0 1 0 + 29 44 -1.681658 4.603449 -11.562005 900 21 0.30292 0.30292 " H5 " 1 0 FFFFFF 0 0 0 29 0 1 0 + 30 41 0.067124 5.499434 -12.626801 900 21 0.11530 0.11530 " H6 " 1 0 FFFFFF 0 0 0 30 1 1 0 + 31 41 0.905391 7.423663 -14.125109 900 21 0.15326 0.15326 " H7 " 1 0 FFFFFF 0 0 0 31 1 1 0 + 32 41 1.364722 9.495397 -13.045812 900 21 0.15863 0.15863 " H8 " 1 0 FFFFFF 0 0 0 32 1 1 0 + 33 41 -0.935856 10.537771 -9.980781 900 21 0.13490 0.13490 " H9 " 1 0 FFFFFF 0 0 0 33 1 1 0 + 34 41 -0.666052 12.791716 -9.001924 900 21 0.14811 0.14811 " H10" 1 0 FFFFFF 0 0 0 0 1 2 0 + 35 41 1.725570 13.847947 -8.913811 900 21 0.15575 0.15575 " H11" 1 0 FFFFFF 0 0 0 34 1 1 0 + 36 41 3.357898 10.138836 -10.421155 900 21 0.14620 0.14620 " H12" 1 0 FFFFFF 0 0 0 35 1 1 0 + 37 41 0.382309 8.072991 -9.242362 900 21 0.15551 0.15551 " H13" 1 0 FFFFFF 0 0 0 36 1 1 0 + 38 41 -1.023259 6.690338 -8.252686 900 21 0.12502 0.12502 " H14" 1 0 FFFFFF 0 0 0 37 0 1 0 + 39 41 -3.451188 6.693909 -8.405351 900 21 0.11910 0.11910 " H15" 1 0 FFFFFF 0 0 0 38 0 1 0 + 40 41 -3.295151 5.782014 -10.072858 900 21 0.11910 0.11910 " H16" 1 0 FFFFFF 0 0 0 39 0 1 0 + 41 41 -2.610158 3.924021 -8.615487 900 21 0.11910 0.11910 " H17" 1 0 FFFFFF 0 0 0 40 0 1 0 + 42 41 -2.622793 4.979967 -7.131382 900 21 0.11910 0.11910 " H18" 1 0 FFFFFF 0 0 0 41 0 1 0 + 43 43 -1.894406 2.060291 -11.699963 900 21 0.38560 0.38560 " H19" 1 0 FFFFFF 0 0 0 42 0 1 0 + ::: + } + m_bond[90] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + b_m_thin_bond + ::: + 1 1 2 1 2 2 0 + 2 1 25 1 2 2 0 + 3 1 26 1 2 2 0 + 4 1 27 1 2 2 0 + 5 2 1 1 2 2 0 + 6 2 3 1 2 2 0 + 7 2 23 1 2 2 0 + 8 3 2 1 2 2 0 + 9 3 4 1 2 2 0 + 10 3 5 2 2 2 0 + 11 4 3 1 2 2 0 + 12 4 28 1 2 2 0 + 13 4 43 1 2 2 0 + 14 5 3 2 2 2 0 + 15 5 6 1 2 2 0 + 16 5 29 1 2 2 0 + 17 6 5 1 2 2 0 + 18 6 7 1 2 2 0 + 19 6 20 1 2 2 0 + 20 6 23 1 2 2 0 + 21 7 6 1 2 2 0 + 22 7 8 2 2 2 0 + 23 7 19 1 2 2 0 + 24 8 7 2 2 2 0 + 25 8 9 1 2 2 0 + 26 8 30 1 2 2 0 + 27 9 8 1 2 2 0 + 28 9 10 2 2 2 0 + 29 9 31 1 2 2 0 + 30 10 9 2 2 2 0 + 31 10 11 1 2 2 0 + 32 10 32 1 2 2 0 + 33 11 10 1 2 2 0 + 34 11 12 1 2 2 0 + 35 11 19 2 2 2 0 + 36 12 11 1 2 2 0 + 37 12 13 2 2 2 0 + 38 12 18 1 2 2 0 + 39 13 12 2 2 2 0 + 40 13 14 1 2 2 0 + 41 13 33 1 2 2 0 + 42 14 13 1 2 2 0 + 43 14 15 2 2 2 0 + 44 14 34 1 1 1 <> + 45 15 14 2 2 2 0 + 46 15 16 1 2 2 0 + 47 15 35 1 2 2 0 + 48 16 15 1 2 2 0 + 49 16 18 2 2 2 0 + 50 16 17 1 1 1 <> + 51 18 12 1 2 2 0 + 52 18 16 2 2 2 0 + 53 18 36 1 2 2 0 + 54 19 7 1 2 2 0 + 55 19 11 2 2 2 0 + 56 19 37 1 2 2 0 + 57 20 6 1 2 2 0 + 58 20 21 1 2 2 0 + 59 20 22 1 2 2 0 + 60 20 38 1 2 2 0 + 61 21 20 1 2 2 0 + 62 21 22 1 2 2 0 + 63 21 39 1 2 2 0 + 64 21 40 1 2 2 0 + 65 22 20 1 2 2 0 + 66 22 21 1 2 2 0 + 67 22 41 1 2 2 0 + 68 22 42 1 2 2 0 + 69 23 2 1 2 2 0 + 70 23 6 1 2 2 0 + 71 23 24 2 2 2 0 + 72 24 23 2 2 2 0 + 73 25 1 1 2 2 0 + 74 26 1 1 2 2 0 + 75 27 1 1 2 2 0 + 76 28 4 1 2 2 0 + 77 29 5 1 2 2 0 + 78 30 8 1 2 2 0 + 79 31 9 1 2 2 0 + 80 32 10 1 2 2 0 + 81 33 13 1 2 2 0 + 82 35 15 1 2 2 0 + 83 36 18 1 2 2 0 + 84 37 19 1 2 2 0 + 85 38 20 1 2 2 0 + 86 39 21 1 2 2 0 + 87 40 21 1 2 2 0 + 88 41 22 1 2 2 0 + 89 42 22 1 2 2 0 + 90 43 4 1 2 2 0 + ::: + } + ffio_ff { + s_ffio_name + s_ffio_comb_rule + i_ffio_version + ::: + OPLS2.1_REASSIGN + Geometric + 1 + ffio_vdwtypes[14] { + s_ffio_name + s_ffio_funct + r_ffio_c1 + r_ffio_c2 + r_ffio_t1 + ::: + 1 C12 INVALID 0.000000 0.000000 <> + 2 C1 INVALID 0.000000 0.000000 <> + 3 C2 INVALID 0.000000 0.000000 <> + 4 C4 INVALID 0.000000 0.000000 <> + 5 Cl2 INVALID 0.000000 0.000000 <> + 6 N1 INVALID 0.000000 0.000000 <> + 7 H1 INVALID 0.000000 0.000000 <> + 8 H6 INVALID 0.000000 0.000000 <> + 9 H7 INVALID 0.000000 0.000000 <> + 10 H8 INVALID 0.000000 0.000000 <> + 11 O2 INVALID 0.000000 0.000000 <> + 12 C4_S INVALID 0.000000 0.000000 1 + 13 Cl2_S INVALID 0.000000 0.000000 1 + 14 H6_S INVALID 0.000000 0.000000 1 + ::: + } + ffio_sites[43] { + s_ffio_type + r_ffio_charge + r_ffio_mass + s_ffio_vdwtype + ::: + 1 atom -0.167752 12.011150 C1 + 2 atom 0.089213 14.006700 N1 + 3 atom 0.247685 12.011150 C12 + 4 atom -0.589123 14.006700 N1 + 5 atom -0.273792 14.006700 N1 + 6 atom 0.132504 12.011150 C1 + 7 atom -0.127549 12.011150 C4_S + 8 atom -0.118790 12.011150 C4_S + 9 atom -0.117084 12.011150 C4_S + 10 atom -0.080279 12.011150 C4_S + 11 atom -0.012724 12.011150 C4_S + 12 atom -0.061976 12.011150 C4_S + 13 atom -0.111770 12.011150 C4_S + 14 atom -0.114582 12.011150 C4_S + 15 atom -0.102331 12.011150 C4_S + 16 atom 0.159678 12.011150 C4_S + 17 atom -0.216777 35.453000 Cl2_S + 18 atom -0.104900 12.011150 C4_S + 19 atom -0.090062 12.011150 C4_S + 20 atom -0.197204 12.011150 C1 + 21 atom -0.145284 12.011150 C1 + 22 atom -0.145284 12.011150 C1 + 23 atom 0.345227 12.011150 C2 + 24 atom -0.361331 15.999400 O2 + 25 atom 0.107030 1.007970 H7 + 26 atom 0.107030 1.007970 H7 + 27 atom 0.107030 1.007970 H7 + 28 atom 0.385597 1.007970 H8 + 29 atom 0.302917 1.007970 H8 + 30 atom 0.115297 1.007970 H6_S + 31 atom 0.153262 1.007970 H6_S + 32 atom 0.158632 1.007970 H6_S + 33 atom 0.134903 1.007970 H6_S + 34 atom 0.148109 1.007970 H6_S + 35 atom 0.155752 1.007970 H6_S + 36 atom 0.146196 1.007970 H6_S + 37 atom 0.155512 1.007970 H6_S + 38 atom 0.125024 1.007970 H1 + 39 atom 0.119099 1.007970 H1 + 40 atom 0.119099 1.007970 H1 + 41 atom 0.119099 1.007970 H1 + 42 atom 0.119099 1.007970 H1 + 43 atom 0.385597 1.007970 H8 + ::: + } + ffio_bonds[46] { + i_ffio_ai + i_ffio_aj + s_ffio_funct + r_ffio_c1 + r_ffio_c2 + ::: + 1 1 2 INVALID 0.000000 0.000000 + 2 1 25 INVALID_constrained 0.000000 0.000000 + 3 1 26 INVALID_constrained 0.000000 0.000000 + 4 1 27 INVALID_constrained 0.000000 0.000000 + 5 2 3 INVALID 0.000000 0.000000 + 6 2 23 INVALID 0.000000 0.000000 + 7 3 4 INVALID 0.000000 0.000000 + 8 3 5 INVALID 0.000000 0.000000 + 9 4 28 INVALID_constrained 0.000000 0.000000 + 10 4 43 INVALID_constrained 0.000000 0.000000 + 11 5 6 INVALID 0.000000 0.000000 + 12 5 29 INVALID_constrained 0.000000 0.000000 + 13 6 7 INVALID 0.000000 0.000000 + 14 6 20 INVALID 0.000000 0.000000 + 15 6 23 INVALID 0.000000 0.000000 + 16 7 8 INVALID 0.000000 0.000000 + 17 7 19 INVALID 0.000000 0.000000 + 18 8 9 INVALID 0.000000 0.000000 + 19 8 30 INVALID_constrained 0.000000 0.000000 + 20 9 10 INVALID 0.000000 0.000000 + 21 9 31 INVALID_constrained 0.000000 0.000000 + 22 10 11 INVALID 0.000000 0.000000 + 23 10 32 INVALID_constrained 0.000000 0.000000 + 24 11 12 INVALID 0.000000 0.000000 + 25 11 19 INVALID 0.000000 0.000000 + 26 12 13 INVALID 0.000000 0.000000 + 27 12 18 INVALID 0.000000 0.000000 + 28 13 14 INVALID 0.000000 0.000000 + 29 13 33 INVALID_constrained 0.000000 0.000000 + 30 14 15 INVALID 0.000000 0.000000 + 31 14 34 INVALID_constrained 0.000000 0.000000 + 32 15 16 INVALID 0.000000 0.000000 + 33 15 35 INVALID_constrained 0.000000 0.000000 + 34 16 17 INVALID 0.000000 0.000000 + 35 16 18 INVALID 0.000000 0.000000 + 36 18 36 INVALID_constrained 0.000000 0.000000 + 37 19 37 INVALID_constrained 0.000000 0.000000 + 38 20 21 INVALID 0.000000 0.000000 + 39 20 22 INVALID 0.000000 0.000000 + 40 20 38 INVALID_constrained 0.000000 0.000000 + 41 21 22 INVALID 0.000000 0.000000 + 42 21 39 INVALID_constrained 0.000000 0.000000 + 43 21 40 INVALID_constrained 0.000000 0.000000 + 44 22 41 INVALID_constrained 0.000000 0.000000 + 45 22 42 INVALID_constrained 0.000000 0.000000 + 46 23 24 INVALID 0.000000 0.000000 + ::: + } + ffio_angles[81] { + i_ffio_ai + i_ffio_aj + i_ffio_ak + s_ffio_funct + r_ffio_c1 + r_ffio_c2 + ::: + 1 2 1 25 INVALID 0.000000 0.000000 + 2 2 1 26 INVALID 0.000000 0.000000 + 3 2 1 27 INVALID 0.000000 0.000000 + 4 25 1 26 INVALID 0.000000 0.000000 + 5 25 1 27 INVALID 0.000000 0.000000 + 6 26 1 27 INVALID 0.000000 0.000000 + 7 1 2 3 INVALID 0.000000 0.000000 + 8 1 2 23 INVALID 0.000000 0.000000 + 9 3 2 23 INVALID 0.000000 0.000000 + 10 2 3 4 INVALID 0.000000 0.000000 + 11 2 3 5 INVALID 0.000000 0.000000 + 12 4 3 5 INVALID 0.000000 0.000000 + 13 3 4 28 INVALID 0.000000 0.000000 + 14 3 4 43 INVALID 0.000000 0.000000 + 15 28 4 43 INVALID 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18 33 INVALID 0.000000 + 144 18 33 INVALID 0.000000 + 145 11 16 INVALID 0.000000 + 146 11 16 INVALID 0.000000 + 147 11 36 INVALID 0.000000 + 148 11 36 INVALID 0.000000 + 149 13 36 INVALID 0.000000 + 150 13 36 INVALID 0.000000 + 151 12 34 INVALID 0.000000 + 152 12 34 INVALID 0.000000 + 153 33 15 INVALID 0.000000 + 154 33 15 INVALID 0.000000 + 155 33 34 INVALID 0.000000 + 156 33 34 INVALID 0.000000 + 157 13 16 INVALID 0.000000 + 158 13 16 INVALID 0.000000 + 159 13 35 INVALID 0.000000 + 160 13 35 INVALID 0.000000 + 161 34 16 INVALID 0.000000 + 162 34 16 INVALID 0.000000 + 163 34 35 INVALID 0.000000 + 164 34 35 INVALID 0.000000 + 165 14 17 INVALID 0.000000 + 166 14 17 INVALID 0.000000 + 167 14 18 INVALID 0.000000 + 168 14 18 INVALID 0.000000 + 169 35 17 INVALID 0.000000 + 170 35 17 INVALID 0.000000 + 171 35 18 INVALID 0.000000 + 172 35 18 INVALID 0.000000 + 173 15 12 INVALID 0.000000 + 174 15 12 INVALID 0.000000 + 175 15 36 INVALID 0.000000 + 176 15 36 INVALID 0.000000 + 177 17 12 INVALID 0.000000 + 178 17 12 INVALID 0.000000 + 179 17 36 INVALID 0.000000 + 180 17 36 INVALID 0.000000 + 181 6 39 INVALID 0.000000 + 182 6 39 INVALID 0.000000 + 183 6 40 INVALID 0.000000 + 184 6 40 INVALID 0.000000 + 185 38 39 INVALID 0.000000 + 186 38 39 INVALID 0.000000 + 187 38 40 INVALID 0.000000 + 188 38 40 INVALID 0.000000 + 189 6 41 INVALID 0.000000 + 190 6 41 INVALID 0.000000 + 191 6 42 INVALID 0.000000 + 192 6 42 INVALID 0.000000 + 193 38 41 INVALID 0.000000 + 194 38 41 INVALID 0.000000 + 195 38 42 INVALID 0.000000 + 196 38 42 INVALID 0.000000 + 197 39 41 INVALID 0.000000 + 198 39 41 INVALID 0.000000 + 199 39 42 INVALID 0.000000 + 200 39 42 INVALID 0.000000 + 201 40 41 INVALID 0.000000 + 202 40 41 INVALID 0.000000 + 203 40 42 INVALID 0.000000 + 204 40 42 INVALID 0.000000 + ::: + } + ffio_restraints[0] { + ::: + ::: + } + ffio_virtuals[0] { + ::: + ::: + } + ffio_pseudo[0] { + ::: + ::: + } + ffio_constraints[14] { + i_ffio_ai + i_ffio_aj + i_ffio_ak + s_ffio_funct + r_ffio_c1 + r_ffio_c2 + i_ffio_al + r_ffio_c3 + ::: + 1 4 28 43 AH2 0.000000 0.000000 <> <> + 2 21 39 40 AH2 0.000000 0.000000 <> <> + 3 22 41 42 AH2 0.000000 0.000000 <> <> + 4 1 25 26 AH3 0.000000 0.000000 27 0.000000 + 5 5 29 <> AH1 0.000000 <> <> <> + 6 8 30 <> AH1 0.000000 <> <> <> + 7 9 31 <> AH1 0.000000 <> <> <> + 8 10 32 <> AH1 0.000000 <> <> <> + 9 13 33 <> AH1 0.000000 <> <> <> + 10 14 34 <> AH1 0.000000 <> <> <> + 11 15 35 <> AH1 0.000000 <> <> <> + 12 18 36 <> AH1 0.000000 <> <> <> + 13 19 37 <> AH1 0.000000 <> <> <> + 14 20 38 <> AH1 0.000000 <> <> <> + ::: + } + ffio_posre_fbhw[0] { + ::: + ::: + } + ffio_angle_fbhw[0] { + ::: + ::: + } + ffio_improper_fbhw[0] { + ::: + ::: + } + ffio_stretch_fbhw[0] { + ::: + ::: + } + ffio_vdwtypes_combined[0] { + ::: + ::: + } + } +} + +f_m_ct { + s_m_title + s_leadoptmap_moltype + s_fep_fragname + r_chorus_box_ax + r_chorus_box_ay + r_chorus_box_az + r_chorus_box_bx + r_chorus_box_by + r_chorus_box_bz + r_chorus_box_cx + r_chorus_box_cy + r_chorus_box_cz + s_ffio_ct_type + s_fepio_name + i_fepio_stage + s_m_original_cms_file + s_chorus_trajectory_file + i_m_ct_format + ::: + CAT-17h + 3a51a59d306fab36e872f91c94c3c39702b0b05f:e85111a2ad7478b368c29d986a59185f7b6ea0b0 + 3a51a59:e85111a + 26.793888092041 + 0 + 0 + 0 + 32.8073348999023 + 0 + 0 + 0 + 28.8122005462646 + solute + desmond_setup + 2 + Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0-out.cms + Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0-out.idx + 2 + m_atom[42] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_atom_name + i_m_atomic_number + i_m_formal_charge + i_m_visibility + s_m_color_rgb + r_ffio_x_vel + r_ffio_y_vel + r_ffio_z_vel + i_rest_hotregion + i_fep_subst + i_fep_mapping + i_m_Hcount + ::: + 1 3 1.489269 2.196039 -9.697007 900 18 -0.16655 -0.16655 " C1 " 6 0 1 EAADEA 0 0 0 0 1 1 3 + 2 25 0.526522 3.267926 -9.891304 900 43 0.08397 0.08397 " N1 " 7 0 1 5757FF 0 0 0 0 1 2 0 + 3 2 -0.480757 3.181819 -10.778575 900 18 0.24295 0.24295 " C18" 6 0 1 EAADEA 0 0 0 0 1 3 0 + 4 25 -0.912153 2.200959 -11.511567 900 43 -0.58892 -0.58892 " N2 " 7 0 1 5757FF 0 0 0 0 1 4 2 + 5 31 -1.043841 4.372266 -10.813780 900 43 -0.26629 -0.26629 " N3 " 7 1 1 5757FF 0 0 0 0 1 5 1 + 6 3 -0.458897 5.410022 -9.951191 900 18 0.12587 0.12587 " C2 " 6 0 1 EAADEA 0 0 0 0 1 6 0 + 7 2 0.213179 6.549540 -10.819997 900 18 -0.13396 -0.13396 " C3 " 6 0 1 EAADEA 0 0 0 1 1 7 0 + 8 2 0.383727 6.450296 -12.224270 900 18 -0.11555 -0.11555 " C4 " 6 0 1 EAADEA 0 0 0 1 1 8 1 + 9 2 0.757939 7.514107 -13.059052 900 18 -0.11755 -0.11755 " C5 " 6 0 1 EAADEA 0 0 0 1 1 9 1 + 10 2 1.029359 8.689258 -12.410141 900 18 -0.07433 -0.07433 " C6 " 6 0 1 EAADEA 0 0 0 1 1 10 1 + 11 2 0.919189 8.897817 -11.001310 900 18 -0.01855 -0.01855 " C7 " 6 0 1 EAADEA 0 0 0 1 1 11 0 + 12 2 1.175211 10.217360 -10.336586 900 18 -0.11062 -0.11062 " C8 " 6 0 1 EAADEA 0 0 0 1 1 12 0 + 13 2 0.051160 10.950606 -9.833241 900 18 0.10325 0.10325 " C9 " 6 0 1 EAADEA 0 0 0 1 98 13 1 + 14 25 0.198595 12.263297 -9.375507 900 43 -0.42602 -0.42602 " N4 " 7 0 1 5757FF 0 0 0 1 97 14 0 + 15 2 1.522081 12.870853 -9.326460 900 18 0.11126 0.11126 " C10" 6 0 1 EAADEA 0 0 0 1 198 15 1 + 16 2 2.648975 12.021859 -9.612895 900 18 0.01905 0.01905 " C11" 6 0 1 EAADEA 0 0 0 1 1 16 0 + 17 57 4.273664 12.634566 -9.393271 900 9 -0.11523 -0.11523 "CL1 " 17 0 1 006400 0 0 0 1 1 17 0 + 18 2 2.490012 10.728539 -10.165363 900 18 -0.06739 -0.06739 " C12" 6 0 1 EAADEA 0 0 0 1 1 18 1 + 19 2 0.536487 7.791361 -10.273532 900 18 -0.06863 -0.06863 " C13" 6 0 1 EAADEA 0 0 0 1 1 19 1 + 20 3 -1.451863 5.926930 -8.901999 900 18 -0.18649 -0.18649 " C14" 6 0 1 EAADEA 0 0 0 0 1 20 1 + 21 3 -2.928390 6.007609 -9.071514 900 18 -0.15601 -0.15601 " C15" 6 0 1 EAADEA 0 0 0 0 1 21 2 + 22 3 -2.367210 4.896691 -8.187718 900 18 -0.15601 -0.15601 " C16" 6 0 1 EAADEA 0 0 0 0 1 22 2 + 23 2 0.645041 4.606570 -9.284127 900 18 0.34559 0.34559 " C17" 6 0 1 EAADEA 0 0 0 0 1 23 0 + 24 15 1.398688 4.914799 -8.349272 900 70 -0.35633 -0.35633 " O1 " 8 0 1 FF2F2F 0 0 0 0 1 24 0 + 25 41 2.182793 2.392775 -8.879436 900 21 0.10698 0.10698 " H1 " 1 0 0 FFFFFF 0 0 0 0 1 25 0 + 26 41 0.907668 1.300047 -9.480117 900 21 0.10698 0.10698 " H2 " 1 0 0 FFFFFF 0 0 0 0 1 26 0 + 27 41 1.916889 1.969936 -10.673797 900 21 0.10698 0.10698 " H3 " 1 0 0 FFFFFF 0 0 0 0 1 27 0 + 28 43 -0.244510 1.467134 -11.700904 900 21 0.38588 0.38588 " H4 " 1 0 1 FFFFFF 0 0 0 0 1 28 0 + 29 44 -1.681658 4.603449 -11.562005 900 21 0.30576 0.30576 " H5 " 1 0 1 FFFFFF 0 0 0 0 1 29 0 + 30 41 0.067124 5.499434 -12.626801 900 21 0.11937 0.11937 " H6 " 1 0 0 FFFFFF 0 0 0 1 1 30 0 + 31 41 0.905391 7.423663 -14.125109 900 21 0.15397 0.15397 " H7 " 1 0 0 FFFFFF 0 0 0 1 1 31 0 + 32 41 1.364722 9.495397 -13.045812 900 21 0.15840 0.15840 " H8 " 1 0 0 FFFFFF 0 0 0 1 1 32 0 + 33 41 -0.935856 10.537771 -9.980781 900 21 0.16824 0.16824 " H9 " 1 0 0 FFFFFF 0 0 0 1 1 33 0 + 34 41 1.725570 13.847947 -8.913811 900 21 0.18308 0.18308 " H10" 1 0 0 FFFFFF 0 0 0 1 1 35 0 + 35 41 3.357898 10.138836 -10.421155 900 21 0.15081 0.15081 " H11" 1 0 0 FFFFFF 0 0 0 1 1 36 0 + 36 41 0.382309 8.072991 -9.242362 900 21 0.14980 0.14980 " H12" 1 0 0 FFFFFF 0 0 0 1 1 37 0 + 37 41 -1.023259 6.690338 -8.252686 900 21 0.13816 0.13816 " H13" 1 0 0 FFFFFF 0 0 0 0 1 38 0 + 38 41 -3.451188 6.693909 -8.405351 900 21 0.11805 0.11805 " H14" 1 0 0 FFFFFF 0 0 0 0 1 39 0 + 39 41 -3.295151 5.782014 -10.072858 900 21 0.11805 0.11805 " H15" 1 0 0 FFFFFF 0 0 0 0 1 40 0 + 40 41 -2.610158 3.924021 -8.615487 900 21 0.11805 0.11805 " H16" 1 0 0 FFFFFF 0 0 0 0 1 41 0 + 41 41 -2.622793 4.979967 -7.131382 900 21 0.11805 0.11805 " H17" 1 0 0 FFFFFF 0 0 0 0 1 42 0 + 42 43 -1.894406 2.060291 -11.699963 900 21 0.38588 0.38588 " H18" 1 0 1 FFFFFF 0 0 0 0 1 43 0 + ::: + } + m_bond[90] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + b_m_thin_bond + ::: + 1 1 2 1 2 2 0 + 2 1 25 1 2 2 0 + 3 1 26 1 2 2 0 + 4 1 27 1 2 2 0 + 5 2 1 1 2 2 0 + 6 2 3 1 2 2 0 + 7 2 23 1 2 2 0 + 8 3 2 1 2 2 0 + 9 3 4 1 2 2 0 + 10 3 5 2 2 2 0 + 11 4 3 1 2 2 0 + 12 4 28 1 2 2 0 + 13 4 42 1 2 2 0 + 14 5 3 2 2 2 0 + 15 5 6 1 2 2 0 + 16 5 29 1 2 2 0 + 17 6 5 1 2 2 0 + 18 6 7 1 2 2 0 + 19 6 20 1 2 2 0 + 20 6 23 1 2 2 0 + 21 7 6 1 2 2 0 + 22 7 8 2 2 2 0 + 23 7 19 1 2 2 0 + 24 8 7 2 2 2 0 + 25 8 9 1 2 2 0 + 26 8 30 1 2 2 0 + 27 9 8 1 2 2 0 + 28 9 10 2 2 2 0 + 29 9 31 1 2 2 0 + 30 10 9 2 2 2 0 + 31 10 11 1 2 2 0 + 32 10 32 1 2 2 0 + 33 11 10 1 2 2 0 + 34 11 12 1 2 2 0 + 35 11 19 2 2 2 0 + 36 12 11 1 2 2 0 + 37 12 13 2 2 2 0 + 38 12 18 1 2 2 0 + 39 13 12 2 2 2 0 + 40 13 14 1 2 2 0 + 41 13 33 1 2 2 0 + 42 14 13 1 2 2 0 + 43 14 15 2 2 2 0 + 44 15 14 2 2 2 0 + 45 15 16 1 2 2 0 + 46 15 34 1 2 2 0 + 47 16 15 1 2 2 0 + 48 16 17 1 2 2 0 + 49 16 18 2 2 2 0 + 50 17 16 1 2 2 0 + 51 18 12 1 2 2 0 + 52 18 16 2 2 2 0 + 53 18 35 1 2 2 0 + 54 19 7 1 2 2 0 + 55 19 11 2 2 2 0 + 56 19 36 1 2 2 0 + 57 20 6 1 2 2 0 + 58 20 21 1 2 2 0 + 59 20 22 1 2 2 0 + 60 20 37 1 2 2 0 + 61 21 20 1 2 2 0 + 62 21 22 1 2 2 0 + 63 21 38 1 2 2 0 + 64 21 39 1 2 2 0 + 65 22 20 1 2 2 0 + 66 22 21 1 2 2 0 + 67 22 40 1 2 2 0 + 68 22 41 1 2 2 0 + 69 23 2 1 2 2 0 + 70 23 6 1 2 2 0 + 71 23 24 2 2 2 0 + 72 24 23 2 2 2 0 + 73 25 1 1 2 2 0 + 74 26 1 1 2 2 0 + 75 27 1 1 2 2 0 + 76 28 4 1 2 2 0 + 77 29 5 1 2 2 0 + 78 30 8 1 2 2 0 + 79 31 9 1 2 2 0 + 80 32 10 1 2 2 0 + 81 33 13 1 2 2 0 + 82 34 15 1 2 2 0 + 83 35 18 1 2 2 0 + 84 36 19 1 2 2 0 + 85 37 20 1 2 2 0 + 86 38 21 1 2 2 0 + 87 39 21 1 2 2 0 + 88 40 22 1 2 2 0 + 89 41 22 1 2 2 0 + 90 42 4 1 2 2 0 + ::: + } + fepio_fep { + s_fepio_name + i_fepio_stage + ::: + desmond_setup + 1 + fepio_atommaps[43] { + i_fepio_ai + i_fepio_aj + ::: + 1 1 1 + 2 2 2 + 3 3 3 + 4 4 4 + 5 5 5 + 6 6 6 + 7 7 7 + 8 8 8 + 9 9 9 + 10 10 10 + 11 11 11 + 12 12 12 + 13 13 13 + 14 14 14 + 15 15 15 + 16 16 16 + 17 17 17 + 18 18 18 + 19 19 19 + 20 20 20 + 21 21 21 + 22 22 22 + 23 23 23 + 24 24 24 + 25 25 25 + 26 26 26 + 27 27 27 + 28 28 28 + 29 29 29 + 30 30 30 + 31 31 31 + 32 32 32 + 33 33 33 + 34 34 -1 + 35 35 34 + 36 36 35 + 37 37 36 + 38 38 37 + 39 39 38 + 40 40 39 + 41 41 40 + 42 42 41 + 43 43 42 + ::: + } + fepio_bondmaps[3] { + i_fepio_ti + i_fepio_tj + i_fepio_ai + i_fepio_aj + ::: + 1 28 28 13 14 + 2 30 30 14 15 + 3 31 -1 14 34 + ::: + } + fepio_anglemaps[7] { + i_fepio_ti + i_fepio_tj + i_fepio_ai + i_fepio_aj + i_fepio_ak + ::: + 1 43 43 12 13 14 + 2 45 45 14 13 33 + 3 46 46 13 14 15 + 4 47 -1 13 14 34 + 5 48 -1 15 14 34 + 6 49 47 14 15 16 + 7 50 48 14 15 35 + ::: + } + fepio_dihedmaps[10] { + i_fepio_ti + i_fepio_tj + i_fepio_ai + i_fepio_aj + i_fepio_ak + i_fepio_al + ::: + 1 86 86 12 13 14 15 + 2 87 0 12 13 14 34 + 3 88 87 33 13 14 15 + 4 89 0 33 13 14 34 + 5 90 88 13 14 15 16 + 6 91 89 13 14 15 35 + 7 92 0 34 14 15 16 + 8 93 -1 34 14 15 35 + 9 137 0 15 34 14 13 + 10 139 -1 18 17 16 15 + ::: + } + fepio_exclmaps[226] { + i_fepio_ti + i_fepio_tj + i_fepio_ai + i_fepio_aj + ::: + 1 1 1 1 2 + 2 2 2 1 3 + 3 3 3 1 4 + 4 4 4 1 5 + 5 5 5 1 6 + 6 6 6 1 23 + 7 7 7 1 24 + 8 8 8 1 25 + 9 9 9 1 26 + 10 10 10 1 27 + 11 11 11 2 3 + 12 12 12 2 4 + 13 13 13 2 5 + 14 14 14 2 6 + 15 15 15 2 7 + 16 16 16 2 20 + 17 17 17 2 23 + 18 18 18 2 24 + 19 19 19 2 25 + 20 20 20 2 26 + 21 21 21 2 27 + 22 22 22 2 28 + 23 23 23 2 29 + 24 24 24 2 43 + 25 25 25 3 4 + 26 26 26 3 5 + 27 27 27 3 6 + 28 28 28 3 7 + 29 29 29 3 20 + 30 30 30 3 23 + 31 31 31 3 24 + 32 32 32 3 25 + 33 33 33 3 26 + 34 34 34 3 27 + 35 35 35 3 28 + 36 36 36 3 29 + 37 37 37 3 43 + 38 38 38 4 5 + 39 39 39 4 6 + 40 40 40 4 23 + 41 41 41 4 28 + 42 42 42 4 29 + 43 43 43 4 43 + 44 44 44 5 6 + 45 45 45 5 7 + 46 46 46 5 8 + 47 47 47 5 19 + 48 48 48 5 20 + 49 49 49 5 21 + 50 50 50 5 22 + 51 51 51 5 23 + 52 52 52 5 24 + 53 53 53 5 28 + 54 54 54 5 29 + 55 55 55 5 38 + 56 56 56 5 43 + 57 57 57 6 7 + 58 58 58 6 8 + 59 59 59 6 9 + 60 60 60 6 11 + 61 61 61 6 19 + 62 62 62 6 20 + 63 63 63 6 21 + 64 64 64 6 22 + 65 65 65 6 23 + 66 66 66 6 24 + 67 67 67 6 29 + 68 68 68 6 30 + 69 69 69 6 37 + 70 70 70 6 38 + 71 71 71 6 39 + 72 72 72 6 40 + 73 73 73 6 41 + 74 74 74 6 42 + 75 75 75 7 8 + 76 76 76 7 9 + 77 77 77 7 10 + 78 78 78 7 11 + 79 79 79 7 12 + 80 80 80 7 19 + 81 81 81 7 20 + 82 82 82 7 21 + 83 83 83 7 22 + 84 84 84 7 23 + 85 85 85 7 24 + 86 86 86 7 29 + 87 87 87 7 30 + 88 88 88 7 31 + 89 89 89 7 37 + 90 90 90 7 38 + 91 91 91 8 9 + 92 92 92 8 10 + 93 93 93 8 11 + 94 94 94 8 19 + 95 95 95 8 20 + 96 96 96 8 23 + 97 97 97 8 30 + 98 98 98 8 31 + 99 99 99 8 32 + 100 100 100 8 37 + 101 101 101 9 10 + 102 102 102 9 11 + 103 103 103 9 12 + 104 104 104 9 19 + 105 105 105 9 30 + 106 106 106 9 31 + 107 107 107 9 32 + 108 108 108 10 11 + 109 109 109 10 12 + 110 110 110 10 13 + 111 111 111 10 18 + 112 112 112 10 19 + 113 113 113 10 30 + 114 114 114 10 31 + 115 115 115 10 32 + 116 116 116 10 37 + 117 117 117 11 12 + 118 118 118 11 13 + 119 119 119 11 14 + 120 120 120 11 16 + 121 121 121 11 18 + 122 122 122 11 19 + 123 123 123 11 31 + 124 124 124 11 32 + 125 125 125 11 33 + 126 126 126 11 36 + 127 127 127 11 37 + 128 128 128 12 13 + 129 129 129 12 14 + 130 130 130 12 15 + 131 131 131 12 16 + 132 132 132 12 17 + 133 133 133 12 18 + 134 134 134 12 19 + 135 135 135 12 32 + 136 136 136 12 33 + 137 137 -1 12 34 + 138 138 137 12 36 + 139 139 138 12 37 + 140 140 139 13 14 + 141 141 140 13 15 + 142 142 141 13 16 + 143 143 142 13 18 + 144 144 143 13 19 + 145 145 144 13 33 + 146 146 -1 13 34 + 147 147 145 13 35 + 148 148 146 13 36 + 149 149 147 14 15 + 150 150 148 14 16 + 151 151 149 14 17 + 152 152 150 14 18 + 153 153 151 14 33 + 154 154 -1 14 34 + 155 155 152 14 35 + 156 156 153 15 16 + 157 157 154 15 17 + 158 158 155 15 18 + 159 159 156 15 33 + 160 160 -1 15 34 + 161 161 157 15 35 + 162 162 158 15 36 + 163 163 159 16 17 + 164 164 160 16 18 + 165 165 -1 16 34 + 166 166 161 16 35 + 167 167 162 16 36 + 168 168 163 17 18 + 169 169 164 17 35 + 170 170 165 17 36 + 171 171 166 18 19 + 172 172 167 18 33 + 173 173 168 18 35 + 174 174 169 18 36 + 175 175 170 19 20 + 176 176 171 19 23 + 177 177 172 19 30 + 178 178 173 19 32 + 179 179 174 19 37 + 180 180 175 20 21 + 181 181 176 20 22 + 182 182 177 20 23 + 183 183 178 20 24 + 184 184 179 20 29 + 185 185 180 20 38 + 186 186 181 20 39 + 187 187 182 20 40 + 188 188 183 20 41 + 189 189 184 20 42 + 190 190 185 21 22 + 191 191 186 21 23 + 192 192 187 21 38 + 193 193 188 21 39 + 194 194 189 21 40 + 195 195 190 21 41 + 196 196 191 21 42 + 197 197 192 22 23 + 198 198 193 22 38 + 199 199 194 22 39 + 200 200 195 22 40 + 201 201 196 22 41 + 202 202 197 22 42 + 203 203 198 23 24 + 204 204 199 23 25 + 205 205 200 23 26 + 206 206 201 23 27 + 207 207 202 23 29 + 208 208 203 23 38 + 209 209 204 25 26 + 210 210 205 25 27 + 211 211 206 26 27 + 212 212 207 28 43 + 213 213 208 30 31 + 214 214 209 31 32 + 215 215 -1 33 34 + 216 216 -1 34 35 + 217 217 210 38 39 + 218 218 211 38 40 + 219 219 212 38 41 + 220 220 213 38 42 + 221 221 214 39 40 + 222 222 215 39 41 + 223 223 216 39 42 + 224 224 217 40 41 + 225 225 218 40 42 + 226 226 219 41 42 + ::: + } + fepio_pairmaps[204] { + i_fepio_ti + i_fepio_tj + i_fepio_ai + i_fepio_aj + ::: + 1 1 1 25 3 + 2 2 2 25 3 + 3 3 3 25 23 + 4 4 4 25 23 + 5 5 5 26 3 + 6 6 6 26 3 + 7 7 7 26 23 + 8 8 8 26 23 + 9 9 9 27 3 + 10 10 10 27 3 + 11 11 11 27 23 + 12 12 12 27 23 + 13 13 13 1 4 + 14 14 14 1 4 + 15 15 15 1 5 + 16 16 16 1 5 + 17 17 17 23 4 + 18 18 18 23 4 + 19 19 19 1 6 + 20 20 20 1 6 + 21 21 21 1 24 + 22 22 22 1 24 + 23 23 23 3 24 + 24 24 24 3 24 + 25 25 25 2 28 + 26 26 26 2 28 + 27 27 27 2 43 + 28 28 28 2 43 + 29 29 29 5 28 + 30 30 30 5 28 + 31 31 31 5 43 + 32 32 32 5 43 + 33 33 33 2 29 + 34 34 34 2 29 + 35 35 35 4 6 + 36 36 36 4 6 + 37 37 37 4 29 + 38 38 38 4 29 + 39 39 39 3 7 + 40 40 40 3 7 + 41 41 41 3 20 + 42 42 42 3 20 + 43 43 43 29 7 + 44 44 44 29 7 + 45 45 45 29 20 + 46 46 46 29 20 + 47 47 47 29 23 + 48 48 48 29 23 + 49 49 49 5 8 + 50 50 50 5 8 + 51 51 51 5 19 + 52 52 52 5 19 + 53 53 53 20 8 + 54 54 54 20 8 + 55 55 55 20 19 + 56 56 56 20 19 + 57 57 57 23 8 + 58 58 58 23 8 + 59 59 59 23 19 + 60 60 60 23 19 + 61 61 61 5 21 + 62 62 62 5 21 + 63 63 63 5 22 + 64 64 64 5 22 + 65 65 65 5 38 + 66 66 66 5 38 + 67 67 67 7 21 + 68 68 68 7 21 + 69 69 69 7 22 + 70 70 70 7 22 + 71 71 71 7 38 + 72 72 72 7 38 + 73 73 73 23 21 + 74 74 74 23 21 + 75 75 75 23 22 + 76 76 76 23 22 + 77 77 77 23 38 + 78 78 78 23 38 + 79 79 79 5 24 + 80 80 80 5 24 + 81 81 81 7 2 + 82 82 82 7 2 + 83 83 83 7 24 + 84 84 84 7 24 + 85 85 85 20 2 + 86 86 86 20 2 + 87 87 87 20 24 + 88 88 88 20 24 + 89 89 89 6 9 + 90 90 90 6 9 + 91 91 91 6 30 + 92 92 92 6 30 + 93 93 93 19 30 + 94 94 94 19 30 + 95 95 95 6 11 + 96 96 96 6 11 + 97 97 97 6 37 + 98 98 98 6 37 + 99 99 99 8 37 + 100 100 100 8 37 + 101 101 101 7 31 + 102 102 102 7 31 + 103 103 103 30 10 + 104 104 104 30 10 + 105 105 105 30 31 + 106 106 106 30 31 + 107 107 107 8 11 + 108 108 108 8 11 + 109 109 109 8 32 + 110 110 110 8 32 + 111 111 111 31 11 + 112 112 112 31 11 + 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atom -0.018545 12.011150 C4_S + 12 atom -0.110621 12.011150 C4_S + 13 atom 0.103248 12.011150 C4_S + 14 atom -0.426020 14.006700 N1_S + 15 atom 0.111263 12.011150 C4_S + 16 atom 0.019054 12.011150 C4_S + 17 atom -0.115233 35.453000 Cl2_S + 18 atom -0.067391 12.011150 C4_S + 19 atom -0.068628 12.011150 C4_S + 20 atom -0.186493 12.011150 C1 + 21 atom -0.156013 12.011150 C1 + 22 atom -0.156013 12.011150 C1 + 23 atom 0.345593 12.011150 C2 + 24 atom -0.356331 15.999400 O2 + 25 atom 0.106976 1.007970 H7 + 26 atom 0.106976 1.007970 H7 + 27 atom 0.106976 1.007970 H7 + 28 atom 0.385883 1.007970 H8 + 29 atom 0.305762 1.007970 H8 + 30 atom 0.119369 1.007970 H6_S + 31 atom 0.153970 1.007970 H6_S + 32 atom 0.158403 1.007970 H6_S + 33 atom 0.168242 1.007970 H6_S + 34 atom 0.183079 1.007970 H6_S + 35 atom 0.150815 1.007970 H6_S + 36 atom 0.149803 1.007970 H6_S + 37 atom 0.138159 1.007970 H1 + 38 atom 0.118050 1.007970 H1 + 39 atom 0.118050 1.007970 H1 + 40 atom 0.118050 1.007970 H1 + 41 atom 0.118050 1.007970 H1 + 42 atom 0.385883 1.007970 H8 + ::: + } + ffio_bonds[45] { + i_ffio_ai + i_ffio_aj + s_ffio_funct + r_ffio_c1 + r_ffio_c2 + ::: + 1 1 2 INVALID 0.000000 0.000000 + 2 1 25 INVALID_constrained 0.000000 0.000000 + 3 1 26 INVALID_constrained 0.000000 0.000000 + 4 1 27 INVALID_constrained 0.000000 0.000000 + 5 2 3 INVALID 0.000000 0.000000 + 6 2 23 INVALID 0.000000 0.000000 + 7 3 4 INVALID 0.000000 0.000000 + 8 3 5 INVALID 0.000000 0.000000 + 9 4 28 INVALID_constrained 0.000000 0.000000 + 10 4 42 INVALID_constrained 0.000000 0.000000 + 11 5 6 INVALID 0.000000 0.000000 + 12 5 29 INVALID_constrained 0.000000 0.000000 + 13 6 7 INVALID 0.000000 0.000000 + 14 6 20 INVALID 0.000000 0.000000 + 15 6 23 INVALID 0.000000 0.000000 + 16 7 8 INVALID 0.000000 0.000000 + 17 7 19 INVALID 0.000000 0.000000 + 18 8 9 INVALID 0.000000 0.000000 + 19 8 30 INVALID_constrained 0.000000 0.000000 + 20 9 10 INVALID 0.000000 0.000000 + 21 9 31 INVALID_constrained 0.000000 0.000000 + 22 10 11 INVALID 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0.000000 0.000000 0.000000 1 + 132 14 33 13 12 INVALID 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 + 133 16 34 15 14 INVALID 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 + 134 17 18 16 15 INVALID 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 + 135 16 35 18 12 INVALID 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 + 136 11 36 19 7 INVALID 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 + 137 2 6 23 24 INVALID 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 + ::: + } + ffio_exclusions[219] { + i_ffio_ai + i_ffio_aj + ::: + 1 1 2 + 2 1 3 + 3 1 4 + 4 1 5 + 5 1 6 + 6 1 23 + 7 1 24 + 8 1 25 + 9 1 26 + 10 1 27 + 11 2 3 + 12 2 4 + 13 2 5 + 14 2 6 + 15 2 7 + 16 2 20 + 17 2 23 + 18 2 24 + 19 2 25 + 20 2 26 + 21 2 27 + 22 2 28 + 23 2 29 + 24 2 42 + 25 3 4 + 26 3 5 + 27 3 6 + 28 3 7 + 29 3 20 + 30 3 23 + 31 3 24 + 32 3 25 + 33 3 26 + 34 3 27 + 35 3 28 + 36 3 29 + 37 3 42 + 38 4 5 + 39 4 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12 19 + 135 12 32 + 136 12 33 + 137 12 35 + 138 12 36 + 139 13 14 + 140 13 15 + 141 13 16 + 142 13 18 + 143 13 19 + 144 13 33 + 145 13 34 + 146 13 35 + 147 14 15 + 148 14 16 + 149 14 17 + 150 14 18 + 151 14 33 + 152 14 34 + 153 15 16 + 154 15 17 + 155 15 18 + 156 15 33 + 157 15 34 + 158 15 35 + 159 16 17 + 160 16 18 + 161 16 34 + 162 16 35 + 163 17 18 + 164 17 34 + 165 17 35 + 166 18 19 + 167 18 33 + 168 18 34 + 169 18 35 + 170 19 20 + 171 19 23 + 172 19 30 + 173 19 32 + 174 19 36 + 175 20 21 + 176 20 22 + 177 20 23 + 178 20 24 + 179 20 29 + 180 20 37 + 181 20 38 + 182 20 39 + 183 20 40 + 184 20 41 + 185 21 22 + 186 21 23 + 187 21 37 + 188 21 38 + 189 21 39 + 190 21 40 + 191 21 41 + 192 22 23 + 193 22 37 + 194 22 38 + 195 22 39 + 196 22 40 + 197 22 41 + 198 23 24 + 199 23 25 + 200 23 26 + 201 23 27 + 202 23 29 + 203 23 37 + 204 25 26 + 205 25 27 + 206 26 27 + 207 28 42 + 208 30 31 + 209 31 32 + 210 37 38 + 211 37 39 + 212 37 40 + 213 37 41 + 214 38 39 + 215 38 40 + 216 38 41 + 217 39 40 + 218 39 41 + 219 40 41 + ::: + } + ffio_pairs[196] { + i_ffio_ai + i_ffio_aj + s_ffio_funct + r_ffio_c1 + ::: + 1 25 3 INVALID 0.000000 + 2 25 3 INVALID 0.000000 + 3 25 23 INVALID 0.000000 + 4 25 23 INVALID 0.000000 + 5 26 3 INVALID 0.000000 + 6 26 3 INVALID 0.000000 + 7 26 23 INVALID 0.000000 + 8 26 23 INVALID 0.000000 + 9 27 3 INVALID 0.000000 + 10 27 3 INVALID 0.000000 + 11 27 23 INVALID 0.000000 + 12 27 23 INVALID 0.000000 + 13 1 4 INVALID 0.000000 + 14 1 4 INVALID 0.000000 + 15 1 5 INVALID 0.000000 + 16 1 5 INVALID 0.000000 + 17 23 4 INVALID 0.000000 + 18 23 4 INVALID 0.000000 + 19 1 6 INVALID 0.000000 + 20 1 6 INVALID 0.000000 + 21 1 24 INVALID 0.000000 + 22 1 24 INVALID 0.000000 + 23 3 24 INVALID 0.000000 + 24 3 24 INVALID 0.000000 + 25 2 28 INVALID 0.000000 + 26 2 28 INVALID 0.000000 + 27 2 42 INVALID 0.000000 + 28 2 42 INVALID 0.000000 + 29 5 28 INVALID 0.000000 + 30 5 28 INVALID 0.000000 + 31 5 42 INVALID 0.000000 + 32 5 42 INVALID 0.000000 + 33 2 29 INVALID 0.000000 + 34 2 29 INVALID 0.000000 + 35 4 6 INVALID 0.000000 + 36 4 6 INVALID 0.000000 + 37 4 29 INVALID 0.000000 + 38 4 29 INVALID 0.000000 + 39 3 7 INVALID 0.000000 + 40 3 7 INVALID 0.000000 + 41 3 20 INVALID 0.000000 + 42 3 20 INVALID 0.000000 + 43 29 7 INVALID 0.000000 + 44 29 7 INVALID 0.000000 + 45 29 20 INVALID 0.000000 + 46 29 20 INVALID 0.000000 + 47 29 23 INVALID 0.000000 + 48 29 23 INVALID 0.000000 + 49 5 8 INVALID 0.000000 + 50 5 8 INVALID 0.000000 + 51 5 19 INVALID 0.000000 + 52 5 19 INVALID 0.000000 + 53 20 8 INVALID 0.000000 + 54 20 8 INVALID 0.000000 + 55 20 19 INVALID 0.000000 + 56 20 19 INVALID 0.000000 + 57 23 8 INVALID 0.000000 + 58 23 8 INVALID 0.000000 + 59 23 19 INVALID 0.000000 + 60 23 19 INVALID 0.000000 + 61 5 21 INVALID 0.000000 + 62 5 21 INVALID 0.000000 + 63 5 22 INVALID 0.000000 + 64 5 22 INVALID 0.000000 + 65 5 37 INVALID 0.000000 + 66 5 37 INVALID 0.000000 + 67 7 21 INVALID 0.000000 + 68 7 21 INVALID 0.000000 + 69 7 22 INVALID 0.000000 + 70 7 22 INVALID 0.000000 + 71 7 37 INVALID 0.000000 + 72 7 37 INVALID 0.000000 + 73 23 21 INVALID 0.000000 + 74 23 21 INVALID 0.000000 + 75 23 22 INVALID 0.000000 + 76 23 22 INVALID 0.000000 + 77 23 37 INVALID 0.000000 + 78 23 37 INVALID 0.000000 + 79 5 24 INVALID 0.000000 + 80 5 24 INVALID 0.000000 + 81 7 2 INVALID 0.000000 + 82 7 2 INVALID 0.000000 + 83 7 24 INVALID 0.000000 + 84 7 24 INVALID 0.000000 + 85 20 2 INVALID 0.000000 + 86 20 2 INVALID 0.000000 + 87 20 24 INVALID 0.000000 + 88 20 24 INVALID 0.000000 + 89 6 9 INVALID 0.000000 + 90 6 9 INVALID 0.000000 + 91 6 30 INVALID 0.000000 + 92 6 30 INVALID 0.000000 + 93 19 30 INVALID 0.000000 + 94 19 30 INVALID 0.000000 + 95 6 11 INVALID 0.000000 + 96 6 11 INVALID 0.000000 + 97 6 36 INVALID 0.000000 + 98 6 36 INVALID 0.000000 + 99 8 36 INVALID 0.000000 + 100 8 36 INVALID 0.000000 + 101 7 31 INVALID 0.000000 + 102 7 31 INVALID 0.000000 + 103 30 10 INVALID 0.000000 + 104 30 10 INVALID 0.000000 + 105 30 31 INVALID 0.000000 + 106 30 31 INVALID 0.000000 + 107 8 11 INVALID 0.000000 + 108 8 11 INVALID 0.000000 + 109 8 32 INVALID 0.000000 + 110 8 32 INVALID 0.000000 + 111 31 11 INVALID 0.000000 + 112 31 11 INVALID 0.000000 + 113 31 32 INVALID 0.000000 + 114 31 32 INVALID 0.000000 + 115 9 12 INVALID 0.000000 + 116 9 12 INVALID 0.000000 + 117 9 19 INVALID 0.000000 + 118 9 19 INVALID 0.000000 + 119 32 12 INVALID 0.000000 + 120 32 12 INVALID 0.000000 + 121 32 19 INVALID 0.000000 + 122 32 19 INVALID 0.000000 + 123 10 13 INVALID 0.000000 + 124 10 13 INVALID 0.000000 + 125 10 18 INVALID 0.000000 + 126 10 18 INVALID 0.000000 + 127 19 13 INVALID 0.000000 + 128 19 13 INVALID 0.000000 + 129 19 18 INVALID 0.000000 + 130 19 18 INVALID 0.000000 + 131 10 7 INVALID 0.000000 + 132 10 7 INVALID 0.000000 + 133 10 36 INVALID 0.000000 + 134 10 36 INVALID 0.000000 + 135 12 7 INVALID 0.000000 + 136 12 7 INVALID 0.000000 + 137 12 36 INVALID 0.000000 + 138 12 36 INVALID 0.000000 + 139 11 14 INVALID 0.000000 + 140 11 14 INVALID 0.000000 + 141 11 33 INVALID 0.000000 + 142 11 33 INVALID 0.000000 + 143 18 33 INVALID 0.000000 + 144 18 33 INVALID 0.000000 + 145 11 16 INVALID 0.000000 + 146 11 16 INVALID 0.000000 + 147 11 35 INVALID 0.000000 + 148 11 35 INVALID 0.000000 + 149 13 35 INVALID 0.000000 + 150 13 35 INVALID 0.000000 + 151 33 15 INVALID 0.000000 + 152 33 15 INVALID 0.000000 + 153 13 16 INVALID 0.000000 + 154 13 16 INVALID 0.000000 + 155 13 34 INVALID 0.000000 + 156 13 34 INVALID 0.000000 + 157 14 17 INVALID 0.000000 + 158 14 17 INVALID 0.000000 + 159 14 18 INVALID 0.000000 + 160 14 18 INVALID 0.000000 + 161 34 17 INVALID 0.000000 + 162 34 17 INVALID 0.000000 + 163 34 18 INVALID 0.000000 + 164 34 18 INVALID 0.000000 + 165 15 12 INVALID 0.000000 + 166 15 12 INVALID 0.000000 + 167 15 35 INVALID 0.000000 + 168 15 35 INVALID 0.000000 + 169 17 12 INVALID 0.000000 + 170 17 12 INVALID 0.000000 + 171 17 35 INVALID 0.000000 + 172 17 35 INVALID 0.000000 + 173 6 38 INVALID 0.000000 + 174 6 38 INVALID 0.000000 + 175 6 39 INVALID 0.000000 + 176 6 39 INVALID 0.000000 + 177 37 38 INVALID 0.000000 + 178 37 38 INVALID 0.000000 + 179 37 39 INVALID 0.000000 + 180 37 39 INVALID 0.000000 + 181 6 40 INVALID 0.000000 + 182 6 40 INVALID 0.000000 + 183 6 41 INVALID 0.000000 + 184 6 41 INVALID 0.000000 + 185 37 40 INVALID 0.000000 + 186 37 40 INVALID 0.000000 + 187 37 41 INVALID 0.000000 + 188 37 41 INVALID 0.000000 + 189 38 40 INVALID 0.000000 + 190 38 40 INVALID 0.000000 + 191 38 41 INVALID 0.000000 + 192 38 41 INVALID 0.000000 + 193 39 40 INVALID 0.000000 + 194 39 40 INVALID 0.000000 + 195 39 41 INVALID 0.000000 + 196 39 41 INVALID 0.000000 + ::: + } + ffio_restraints[0] { + ::: + ::: + } + ffio_virtuals[0] { + ::: + ::: + } + ffio_pseudo[0] { + ::: + ::: + } + ffio_constraints[13] { + i_ffio_ai + i_ffio_aj + i_ffio_ak + s_ffio_funct + r_ffio_c1 + r_ffio_c2 + i_ffio_al + r_ffio_c3 + ::: + 1 4 28 42 AH2 0.000000 0.000000 <> <> + 2 21 38 39 AH2 0.000000 0.000000 <> <> + 3 22 40 41 AH2 0.000000 0.000000 <> <> + 4 1 25 26 AH3 0.000000 0.000000 27 0.000000 + 5 5 29 <> AH1 0.000000 <> <> <> + 6 8 30 <> AH1 0.000000 <> <> <> + 7 9 31 <> AH1 0.000000 <> <> <> + 8 10 32 <> AH1 0.000000 <> <> <> + 9 13 33 <> AH1 0.000000 <> <> <> + 10 15 34 <> AH1 0.000000 <> <> <> + 11 18 35 <> AH1 0.000000 <> <> <> + 12 19 36 <> AH1 0.000000 <> <> <> + 13 20 37 <> AH1 0.000000 <> <> <> + ::: + } + ffio_posre_fbhw[0] { + ::: + ::: + } + ffio_angle_fbhw[0] { + ::: + ::: + } + ffio_improper_fbhw[0] { + ::: + ::: + } + ffio_stretch_fbhw[0] { + ::: + ::: + } + ffio_vdwtypes_combined[0] { + ::: + ::: + } + } +} + +f_m_ct { + s_m_title + s_m_entry_name + i_ffio_num_component + r_chorus_box_ax + r_chorus_box_ay + r_chorus_box_az + r_chorus_box_bx + r_chorus_box_by + r_chorus_box_bz + r_chorus_box_cx + r_chorus_box_cy + r_chorus_box_cz + s_ffio_ct_type + s_m_original_cms_file + s_chorus_trajectory_file + i_m_ct_format + ::: + "SPC water box" + "SPC water box" + 1 + 26.793888092041 + 0 + 0 + 0 + 32.8073348999023 + 0 + 0 + 0 + 28.8122005462646 + solvent + Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0-out.cms + Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0-out.idx + 2 + m_atom[2439] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + i_m_atomic_number + r_ffio_x_vel + r_ffio_y_vel + r_ffio_z_vel + i_m_Hcount + ::: + 1 16 -7.019940 1.520593 -4.137528 1 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 2 42 -7.072365 1.605730 -3.142538 1 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 3 42 -7.908556 1.232900 -4.494724 1 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 4 16 -2.388201 -3.639446 8.160914 2 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 5 42 -2.614486 -3.027008 7.403474 2 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 6 42 -1.416472 -3.552943 8.380600 2 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 7 16 7.813592 2.204057 6.405095 3 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 8 42 8.753426 1.862667 6.392472 3 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 9 42 7.645498 2.748049 5.583014 3 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 10 16 0.505291 0.707000 3.779304 4 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 11 42 0.075796 1.597286 3.627897 4 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 12 42 -0.096228 0.137743 4.339765 4 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 13 16 -10.088841 4.651914 -3.442266 5 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 14 42 -10.481647 4.767720 -2.529963 5 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 15 42 -10.369429 5.414433 -4.025220 5 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 16 16 -4.180738 4.275685 2.692169 6 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 17 42 -3.772825 5.120820 3.037647 6 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 18 42 -4.437967 3.690949 3.461527 6 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 19 16 -6.119094 12.893862 -8.738380 7 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 20 42 -5.247599 12.867815 -8.248667 7 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 21 42 -6.704129 13.600451 -8.340298 7 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 22 16 9.583410 -14.962600 8.711785 8 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 23 42 8.783169 -15.502458 8.972866 8 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 24 42 9.486441 -14.031452 9.063305 8 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 25 16 -9.368257 0.431510 -5.333309 9 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 26 42 -9.734024 1.324005 -5.597264 9 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 27 42 -9.725410 0.177514 -4.434456 9 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 28 16 11.025860 -1.984031 3.508747 10 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 29 42 11.561805 -2.060408 4.349540 10 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 30 42 11.609872 -2.183618 2.721924 10 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 31 16 10.601057 -11.187613 0.633060 11 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 32 42 10.268646 -12.129985 0.670986 11 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 33 42 11.381297 -11.084310 1.249956 11 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 34 16 4.171609 -15.303610 5.056199 12 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 35 42 5.167313 -15.396163 5.052895 12 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 36 42 3.752412 -16.210793 5.020251 12 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 37 16 2.719894 -8.471927 -12.475940 13 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 38 42 1.959575 -8.841749 -13.009930 13 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 39 42 2.434602 -7.621024 -12.034837 13 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 40 16 10.072411 0.818423 6.960390 14 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 41 42 9.993140 -0.155045 7.175047 14 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 42 42 10.257144 1.330721 7.799091 14 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 43 16 7.195353 -8.081658 3.493559 15 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 44 42 7.511458 -7.552524 4.281019 15 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 45 42 6.882144 -7.458266 2.777122 15 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 46 16 -10.565226 13.531735 -7.851593 16 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 47 42 -9.791578 12.988463 -8.177665 16 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 48 42 -10.373804 14.502951 -7.993363 16 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 49 16 -2.102372 12.397099 13.034378 17 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 50 42 -1.146681 12.480272 13.316753 17 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 51 42 -2.597988 11.835385 13.696828 17 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 52 16 5.275254 11.805440 -12.207310 18 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 53 42 5.845940 12.220770 -12.915699 18 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 54 42 4.751217 12.518188 -11.741072 18 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 55 16 -0.067331 7.058913 8.594412 19 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 56 42 -0.442297 7.325463 7.706520 19 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 57 42 0.930525 7.117991 8.566145 19 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 58 16 9.413252 -5.698872 10.648874 20 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 59 42 8.580564 -6.082621 11.048084 20 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 60 42 9.362498 -4.700339 10.667933 20 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 61 16 2.650263 6.553725 8.818972 21 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 62 42 3.062663 5.839775 9.384835 21 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 63 42 3.367490 7.152884 8.463180 21 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 64 16 12.014443 13.652396 -1.548238 22 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 65 42 12.620460 14.277142 -1.055866 22 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 66 42 12.244830 13.662279 -2.521290 22 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 67 16 -2.809219 -0.719535 -11.330222 23 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 68 42 -2.633187 -0.498023 -12.289361 23 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 69 42 -2.497624 -1.650631 -11.140563 23 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 70 16 0.175738 -11.142676 10.548664 24 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 71 42 -0.719438 -10.798772 10.265144 24 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 72 42 0.055430 -11.957352 11.115960 24 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 73 16 -10.052783 3.040962 -5.616251 25 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 74 42 -9.935228 3.644639 -4.827741 25 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 75 42 -9.762442 3.516752 -6.446510 25 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 76 16 -0.348797 14.523910 -14.115619 26 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 77 42 -1.162096 15.052188 -13.871746 26 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 78 42 -0.096139 14.719390 -15.063224 26 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 79 16 11.474657 -10.788603 13.646658 27 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 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"SPC " " H2 " 1 0 0 0 0 + 1888 16 -3.150682 10.673762 -2.907012 630 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1889 42 -3.036168 11.425992 -2.258135 630 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1890 42 -2.335988 10.603127 -3.482582 630 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1891 16 8.344589 7.698320 13.861157 631 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1892 42 7.797098 7.543345 14.683492 631 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1893 42 8.698014 8.633761 13.867422 631 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1894 16 -0.237004 -7.024575 -0.382521 632 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1895 42 0.140891 -6.169514 -0.737584 632 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1896 42 -0.233347 -7.000870 0.617192 632 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1897 16 -2.398885 -0.362478 -14.186480 633 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1898 42 -2.548404 -1.339989 -14.037747 633 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1899 42 -3.248709 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0.41000 "SPC " " H1 " 1 0 0 0 0 + 1911 42 11.973652 -6.361158 -11.517118 637 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1912 16 -9.978690 6.137578 -14.116402 638 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1913 42 -9.531318 6.774822 -14.743918 638 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1914 42 -9.284626 5.629597 -13.606277 638 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1915 16 4.463184 -11.313443 13.829688 639 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1916 42 5.110775 -11.377876 13.070425 639 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1917 42 4.291186 -10.351126 14.040314 639 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1918 16 3.193390 15.020231 4.931575 640 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1919 42 3.529919 14.879328 4.000501 640 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1920 42 3.191218 14.148061 5.420766 640 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1921 16 -12.694661 11.648407 10.731876 641 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1922 42 -12.914201 10.767621 11.151416 641 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1923 42 -11.791909 11.598320 10.304637 641 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1924 16 0.599538 -4.507936 -0.786285 642 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1925 42 0.323656 -4.254233 0.140822 642 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1926 42 1.554818 -4.250600 -0.931953 642 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1927 16 12.341349 14.737823 -9.161238 643 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1928 42 12.090571 14.110918 -9.898870 643 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1929 42 12.051766 14.353768 -8.284514 643 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1930 16 -9.500479 -2.035914 -6.742051 644 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1931 42 -8.756265 -2.129483 -7.403409 644 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1932 42 -9.521893 -1.098383 -6.394811 644 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1933 16 0.544073 -6.296878 11.762693 645 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1934 42 -0.117925 -6.383575 12.507168 645 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1935 42 0.287783 -6.910262 11.015650 645 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1936 16 0.537973 4.037974 -3.050362 646 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1937 42 0.342853 4.652054 -2.285619 646 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1938 42 0.495172 3.089736 -2.735707 646 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1939 16 -0.712248 15.544250 -0.792419 647 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1940 42 -0.958163 16.310282 -1.386323 647 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1941 42 -0.274895 14.827966 -1.336163 647 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1942 16 -7.168938 -0.007317 10.371266 648 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1943 42 -6.339873 -0.493705 10.095448 648 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1944 42 -6.943835 0.658019 11.083063 648 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1945 16 -3.115305 -3.401618 3.244816 649 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1946 42 -3.065487 -4.400358 3.251363 649 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1947 42 -3.810468 -3.106858 2.589177 649 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1948 16 -10.524344 5.289013 4.577785 650 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1949 42 -9.563527 5.373537 4.841775 650 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1950 42 -10.794456 6.089086 4.042126 650 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1951 16 -10.041981 7.134394 -8.102390 651 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1952 42 -10.124960 7.839215 -7.397876 651 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1953 42 -10.803747 6.491537 -8.022084 651 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1954 16 8.938395 15.330032 5.256262 652 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1955 42 9.935337 15.252831 5.268613 652 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1956 42 8.546598 14.518587 4.822606 652 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1957 16 8.352699 14.065122 -8.742667 653 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1958 42 8.149207 13.086120 -8.754819 653 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1959 42 8.731466 14.315793 -7.851769 653 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1960 16 0.385110 -0.807257 -8.172826 654 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1961 42 0.628196 -0.717020 -9.138624 654 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1962 42 -0.601458 -0.684891 -8.064589 654 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1963 16 13.267584 11.468798 8.142508 655 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1964 42 13.616218 11.431229 9.079012 655 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1965 42 12.342332 11.848135 8.146258 655 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1966 16 11.489813 -14.686265 -4.660427 656 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1967 42 11.475689 -14.179606 -5.522460 656 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1968 42 11.839249 -14.096150 -3.932652 656 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1969 16 -13.225017 14.532580 3.764703 657 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1970 42 -13.450534 15.188641 3.044475 657 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1971 42 -13.774021 14.727959 4.577366 657 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1972 16 -1.726008 -14.865010 -11.238438 658 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1973 42 -1.250368 -13.993821 -11.360073 658 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1974 42 -1.149607 -15.488559 -10.710279 658 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1975 16 -4.142265 -2.893590 12.656597 659 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1976 42 -4.641887 -3.662665 13.055223 659 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1977 42 -3.848905 -2.273593 13.384293 659 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1978 16 8.710954 5.132814 -11.438621 660 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1979 42 7.897048 5.612733 -11.766094 660 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1980 42 9.069911 5.598854 -10.629946 660 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1981 16 9.402303 -6.619617 -5.853728 661 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1982 42 9.647809 -5.869393 -6.467640 661 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1983 42 9.933862 -7.432536 -6.091639 661 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1984 16 -10.603746 8.949640 -12.515470 662 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1985 42 -10.698153 7.993823 -12.237085 662 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1986 42 -10.585313 9.005794 -13.513725 662 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1987 16 -5.612472 -12.126262 9.820804 663 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1988 42 -5.270568 -11.552961 9.076202 663 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1989 42 -6.607473 -12.042857 9.875775 663 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1990 16 -3.503076 2.350338 -11.561415 664 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1991 42 -4.025854 1.741041 -12.157617 664 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1992 42 -3.999883 2.484663 -10.704011 664 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1993 16 13.369239 6.871105 -5.775126 665 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1994 42 12.411088 6.584852 -5.772965 665 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1995 42 13.642415 7.114088 -6.705894 665 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1996 16 12.206734 14.118850 -6.257895 666 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 1997 42 11.910502 13.408643 -5.619263 666 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 1998 42 12.733648 14.811407 -5.765224 666 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 1999 16 2.932674 -8.446490 3.297154 667 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 2000 42 2.209959 -8.739897 3.922925 667 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 2001 42 3.818060 -8.760722 3.639722 667 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 2002 16 -9.488396 -1.859691 6.194425 668 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 2003 42 -9.997877 -1.034271 5.951304 668 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 2004 42 -9.333776 -2.409788 5.373763 668 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 2005 16 13.122966 -0.590270 5.192878 669 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 2006 42 13.379268 -0.268842 4.281290 669 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 2007 42 12.999323 0.194338 5.800412 669 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 2008 16 -0.706789 -5.490595 -11.256981 670 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 2009 42 -0.200266 -5.905745 -10.501283 670 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 2010 42 -1.676911 -5.718161 -11.172818 670 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 2011 16 13.296068 -0.516874 -6.445418 671 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 2012 42 12.313589 -0.348703 -6.525752 671 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 2013 42 13.748366 -0.265177 -7.301028 671 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 2014 16 -7.075472 -13.022915 4.748716 672 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 2015 42 -6.342575 -12.620569 4.200101 672 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 2016 42 -6.819956 -13.951962 5.016271 672 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 2017 16 11.331431 -0.271818 9.859612 673 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 2018 42 11.172724 0.636040 10.247704 673 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 2019 42 12.254108 -0.577900 10.094090 673 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 2020 16 -5.486699 -14.424412 7.549043 674 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 2021 42 -5.748249 -14.096765 6.641167 674 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 2022 42 -5.790123 -13.768579 8.240279 674 21 0.41000 0.41000 "SPC " " H2 " 1 0 0 0 0 + 2023 16 -6.359794 -15.745323 13.540832 675 70 -0.82000 -0.82000 "SPC " " O " 8 0 0 0 2 + 2024 42 -5.547255 -16.313911 13.412433 675 21 0.41000 0.41000 "SPC " " H1 " 1 0 0 0 0 + 2025 42 -6.382664 -15.033310 12.839037 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2402 1 + 1602 2401 2403 1 + 1603 2404 2405 1 + 1604 2404 2406 1 + 1605 2407 2408 1 + 1606 2407 2409 1 + 1607 2410 2411 1 + 1608 2410 2412 1 + 1609 2413 2414 1 + 1610 2413 2415 1 + 1611 2416 2417 1 + 1612 2416 2418 1 + 1613 2419 2420 1 + 1614 2419 2421 1 + 1615 2422 2423 1 + 1616 2422 2424 1 + 1617 2425 2426 1 + 1618 2425 2427 1 + 1619 2428 2429 1 + 1620 2428 2430 1 + 1621 2431 2432 1 + 1622 2431 2433 1 + 1623 2434 2435 1 + 1624 2434 2436 1 + 1625 2437 2438 1 + 1626 2437 2439 1 + ::: + } + ffio_ff { + s_ffio_name + s_ffio_comb_rule + s_viparr_version + s_ffio_version + s_viparr_workdir + s_viparr_command + s_date + s_user + s_ffio_vdw_func + ::: + "Generated by viparr" + geometric + 1.5.1 + 1.0.0 + "/export/scr/lupyan/Bace_mapper_20143_3a51a59_e85111a_solvent#gibbs-0-30-0-53b6f843/Bace_mapper_20143_3a51a59_e85111a_solvent_fep1/Bace_mapper_20143_3a51a59_e85111a_solvent_4" + "/nfs/working/builds/OB/2014-3/build07/desmond-v39007/bin/Linux-x86_64/viparr1/viparr/viparr.py -f spc Bace_mapper_20143_3a51a59_e85111a_solvent_4-out.cms_ Bace_mapper_20143_3a51a59_e85111a_solvent_4-out.cms_vp -c 4" + "date: Sat Jul 05 02:39:35 PDT 2014" + "user: lupyan" + LJ12_6_sig_epsilon + ffio_vdwtypes[2] { + s_ffio_name + s_ffio_funct + r_ffio_c1 + r_ffio_c2 + ::: + 1 OW LJ12_6_sig_epsilon 3.165600 0.155400 + 2 HW LJ12_6_sig_epsilon 0.000000 0.000000 + ::: + } + ffio_sites[3] { + s_ffio_type + r_ffio_charge + r_ffio_mass + s_ffio_vdwtype + i_ffio_resnr + s_ffio_residue + ::: + 1 atom -0.820000 15.999400 OW 1 SPC + 2 atom 0.410000 1.008000 HW 1 SPC + 3 atom 0.410000 1.008000 HW 1 SPC + ::: + } + ffio_bonds[2] { + i_ffio_ai + i_ffio_aj + s_ffio_funct + r_ffio_c1 + r_ffio_c2 + ::: + 1 1 2 Harm_constrained 1.000000 547.500000 + 2 1 3 Harm_constrained 1.000000 547.500000 + ::: + } + ffio_angles[1] { + i_ffio_ai + i_ffio_aj + i_ffio_ak + s_ffio_funct + r_ffio_c1 + r_ffio_c2 + ::: + 1 2 1 3 Harm_constrained 109.470000 49.900000 + ::: + } + ffio_dihedrals[0] { + ::: + ::: + } + ffio_exclusions[3] { + i_ffio_ai + i_ffio_aj + ::: + 1 1 2 + 2 1 3 + 3 2 3 + ::: + } + ffio_pairs[0] { + ::: + ::: + } + ffio_restraints[0] { + ::: + ::: + } + ffio_virtuals[0] { + ::: + ::: + } + ffio_pseudo[0] { + ::: + ::: + } + ffio_constraints[1] { + i_ffio_ai + i_ffio_aj + i_ffio_ak + s_ffio_funct + r_ffio_c1 + r_ffio_c2 + r_ffio_c3 + ::: + 1 1 2 3 HOH 109.470000 1.000000 1.000000 + ::: + } + ffio_posre_fbhw[0] { + ::: + ::: + } + ffio_angle_fbhw[0] { + ::: + ::: + } + ffio_improper_fbhw[0] { + ::: + ::: + } + ffio_stretch_fbhw[0] { + ::: + ::: + } + ffio_vdwtypes_combined[0] { + ::: + ::: + } + viparr_info[2] { + s_viparr_section + s_viparr_info + ::: + 1 "Plugins: " "" + 2 "FF: " "Berendsen et al. in Intermolecular Forces, edited by B. Pullman (Reidel, Dordrecht,1981), p. 331." + ::: + } + } +} + diff --git a/testing/data/desmond/Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0-out.idx b/testing/data/desmond/Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0-out.idx new file mode 100644 index 000000000..e563cee65 --- /dev/null +++ b/testing/data/desmond/Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0-out.idx @@ -0,0 +1,2 @@ +structure = Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0-out.cms +trajectory = Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0_trj diff --git a/testing/data/desmond/Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0_trj/clickme.dtr b/testing/data/desmond/Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0_trj/clickme.dtr new file mode 100644 index 000000000..e69de29bb diff --git a/testing/data/desmond/Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0_trj/frame000000000 b/testing/data/desmond/Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0_trj/frame000000000 new file mode 100644 index 000000000..aeb416e07 Binary files /dev/null and b/testing/data/desmond/Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0_trj/frame000000000 differ diff --git a/testing/data/desmond/Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0_trj/metadata b/testing/data/desmond/Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0_trj/metadata new file mode 100644 index 000000000..292afde1b Binary files /dev/null and b/testing/data/desmond/Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0_trj/metadata differ diff --git a/testing/data/desmond/Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0_trj/not_hashed/.ddparams b/testing/data/desmond/Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0_trj/not_hashed/.ddparams new file mode 100644 index 000000000..b748e2dcf --- /dev/null +++ b/testing/data/desmond/Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0_trj/not_hashed/.ddparams @@ -0,0 +1 @@ +0 0 diff --git a/testing/data/desmond/Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0_trj/timekeys b/testing/data/desmond/Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0_trj/timekeys new file mode 100644 index 000000000..907edd1f0 Binary files /dev/null and b/testing/data/desmond/Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0_trj/timekeys differ diff --git a/testing/data/elements.mol b/testing/data/elements.mol new file mode 100644 index 000000000..711f1e25d --- /dev/null +++ b/testing/data/elements.mol @@ -0,0 +1,118 @@ +Test for all elements + PyMOL1.8 3D 0 + +113 0 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 LP 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 0.0000 0.0000 He 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0000 0.0000 0.0000 Li 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0000 0.0000 0.0000 Be 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0000 0.0000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0000 0.0000 0.0000 Ne 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0000 0.0000 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0000 0.0000 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0000 0.0000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0000 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 16.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 17.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 18.0000 0.0000 0.0000 Ar 0 0 0 0 0 0 0 0 0 0 0 0 + 19.0000 0.0000 0.0000 K 0 0 0 0 0 0 0 0 0 0 0 0 + 20.0000 0.0000 0.0000 Ca 0 0 0 0 0 0 0 0 0 0 0 0 + 21.0000 0.0000 0.0000 Sc 0 0 0 0 0 0 0 0 0 0 0 0 + 22.0000 0.0000 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 + 23.0000 0.0000 0.0000 V 0 0 0 0 0 0 0 0 0 0 0 0 + 24.0000 0.0000 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 + 25.0000 0.0000 0.0000 Mn 0 0 0 0 0 0 0 0 0 0 0 0 + 26.0000 0.0000 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 + 27.0000 0.0000 0.0000 Co 0 0 0 0 0 0 0 0 0 0 0 0 + 28.0000 0.0000 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0000 0.0000 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 + 30.0000 0.0000 0.0000 Zn 0 0 0 0 0 0 0 0 0 0 0 0 + 31.0000 0.0000 0.0000 Ga 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0000 0.0000 0.0000 Ge 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0000 0.0000 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0000 0.0000 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0000 0.0000 0.0000 Kr 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0000 0.0000 0.0000 Rb 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0000 0.0000 0.0000 Sr 0 0 0 0 0 0 0 0 0 0 0 0 + 39.0000 0.0000 0.0000 Y 0 0 0 0 0 0 0 0 0 0 0 0 + 40.0000 0.0000 0.0000 Zr 0 0 0 0 0 0 0 0 0 0 0 0 + 41.0000 0.0000 0.0000 Nb 0 0 0 0 0 0 0 0 0 0 0 0 + 42.0000 0.0000 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0 + 43.0000 0.0000 0.0000 Tc 0 0 0 0 0 0 0 0 0 0 0 0 + 44.0000 0.0000 0.0000 Ru 0 0 0 0 0 0 0 0 0 0 0 0 + 45.0000 0.0000 0.0000 Rh 0 0 0 0 0 0 0 0 0 0 0 0 + 46.0000 0.0000 0.0000 Pd 0 0 0 0 0 0 0 0 0 0 0 0 + 47.0000 0.0000 0.0000 Ag 0 0 0 0 0 0 0 0 0 0 0 0 + 48.0000 0.0000 0.0000 Cd 0 0 0 0 0 0 0 0 0 0 0 0 + 49.0000 0.0000 0.0000 In 0 0 0 0 0 0 0 0 0 0 0 0 + 50.0000 0.0000 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 + 51.0000 0.0000 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0 + 52.0000 0.0000 0.0000 Te 0 0 0 0 0 0 0 0 0 0 0 0 + 53.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + 54.0000 0.0000 0.0000 Xe 0 0 0 0 0 0 0 0 0 0 0 0 + 55.0000 0.0000 0.0000 Cs 0 0 0 0 0 0 0 0 0 0 0 0 + 56.0000 0.0000 0.0000 Ba 0 0 0 0 0 0 0 0 0 0 0 0 + 57.0000 0.0000 0.0000 La 0 0 0 0 0 0 0 0 0 0 0 0 + 58.0000 0.0000 0.0000 Ce 0 0 0 0 0 0 0 0 0 0 0 0 + 59.0000 0.0000 0.0000 Pr 0 0 0 0 0 0 0 0 0 0 0 0 + 60.0000 0.0000 0.0000 Nd 0 0 0 0 0 0 0 0 0 0 0 0 + 61.0000 0.0000 0.0000 Pm 0 0 0 0 0 0 0 0 0 0 0 0 + 62.0000 0.0000 0.0000 Sm 0 0 0 0 0 0 0 0 0 0 0 0 + 63.0000 0.0000 0.0000 Eu 0 0 0 0 0 0 0 0 0 0 0 0 + 64.0000 0.0000 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 + 65.0000 0.0000 0.0000 Tb 0 0 0 0 0 0 0 0 0 0 0 0 + 66.0000 0.0000 0.0000 Dy 0 0 0 0 0 0 0 0 0 0 0 0 + 67.0000 0.0000 0.0000 Ho 0 0 0 0 0 0 0 0 0 0 0 0 + 68.0000 0.0000 0.0000 Er 0 0 0 0 0 0 0 0 0 0 0 0 + 69.0000 0.0000 0.0000 Tm 0 0 0 0 0 0 0 0 0 0 0 0 + 70.0000 0.0000 0.0000 Yb 0 0 0 0 0 0 0 0 0 0 0 0 + 71.0000 0.0000 0.0000 Lu 0 0 0 0 0 0 0 0 0 0 0 0 + 72.0000 0.0000 0.0000 Hf 0 0 0 0 0 0 0 0 0 0 0 0 + 73.0000 0.0000 0.0000 Ta 0 0 0 0 0 0 0 0 0 0 0 0 + 74.0000 0.0000 0.0000 W 0 0 0 0 0 0 0 0 0 0 0 0 + 75.0000 0.0000 0.0000 Re 0 0 0 0 0 0 0 0 0 0 0 0 + 76.0000 0.0000 0.0000 Os 0 0 0 0 0 0 0 0 0 0 0 0 + 77.0000 0.0000 0.0000 Ir 0 0 0 0 0 0 0 0 0 0 0 0 + 78.0000 0.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 + 79.0000 0.0000 0.0000 Au 0 0 0 0 0 0 0 0 0 0 0 0 + 80.0000 0.0000 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 + 81.0000 0.0000 0.0000 Tl 0 0 0 0 0 0 0 0 0 0 0 0 + 82.0000 0.0000 0.0000 Pb 0 0 0 0 0 0 0 0 0 0 0 0 + 83.0000 0.0000 0.0000 Bi 0 0 0 0 0 0 0 0 0 0 0 0 + 84.0000 0.0000 0.0000 Po 0 0 0 0 0 0 0 0 0 0 0 0 + 85.0000 0.0000 0.0000 At 0 0 0 0 0 0 0 0 0 0 0 0 + 86.0000 0.0000 0.0000 Rn 0 0 0 0 0 0 0 0 0 0 0 0 + 87.0000 0.0000 0.0000 Fr 0 0 0 0 0 0 0 0 0 0 0 0 + 88.0000 0.0000 0.0000 Ra 0 0 0 0 0 0 0 0 0 0 0 0 + 89.0000 0.0000 0.0000 Ac 0 0 0 0 0 0 0 0 0 0 0 0 + 90.0000 0.0000 0.0000 Th 0 0 0 0 0 0 0 0 0 0 0 0 + 91.0000 0.0000 0.0000 Pa 0 0 0 0 0 0 0 0 0 0 0 0 + 92.0000 0.0000 0.0000 U 0 0 0 0 0 0 0 0 0 0 0 0 + 93.0000 0.0000 0.0000 Np 0 0 0 0 0 0 0 0 0 0 0 0 + 94.0000 0.0000 0.0000 Pu 0 0 0 0 0 0 0 0 0 0 0 0 + 95.0000 0.0000 0.0000 Am 0 0 0 0 0 0 0 0 0 0 0 0 + 96.0000 0.0000 0.0000 Cm 0 0 0 0 0 0 0 0 0 0 0 0 + 97.0000 0.0000 0.0000 Bk 0 0 0 0 0 0 0 0 0 0 0 0 + 98.0000 0.0000 0.0000 Cf 0 0 0 0 0 0 0 0 0 0 0 0 + 99.0000 0.0000 0.0000 Es 0 0 0 0 0 0 0 0 0 0 0 0 + 100.0000 0.0000 0.0000 Fm 0 0 0 0 0 0 0 0 0 0 0 0 + 101.0000 0.0000 0.0000 Md 0 0 0 0 0 0 0 0 0 0 0 0 + 102.0000 0.0000 0.0000 No 0 0 0 0 0 0 0 0 0 0 0 0 + 103.0000 0.0000 0.0000 Lr 0 0 0 0 0 0 0 0 0 0 0 0 + 104.0000 0.0000 0.0000 Rf 0 0 0 0 0 0 0 0 0 0 0 0 + 105.0000 0.0000 0.0000 Db 0 0 0 0 0 0 0 0 0 0 0 0 + 106.0000 0.0000 0.0000 Sg 0 0 0 0 0 0 0 0 0 0 0 0 + 107.0000 0.0000 0.0000 Bh 0 0 0 0 0 0 0 0 0 0 0 0 + 108.0000 0.0000 0.0000 Hs 0 0 0 0 0 0 0 0 0 0 0 0 + 109.0000 0.0000 0.0000 Mt 0 0 0 0 0 0 0 0 0 0 0 0 + 110.0000 0.0000 0.0000 Ds 0 0 0 0 0 0 0 0 0 0 0 0 + 111.0000 0.0000 0.0000 Rg 0 0 0 0 0 0 0 0 0 0 0 0 + 112.0000 0.0000 0.0000 Cn 0 0 0 0 0 0 0 0 0 0 0 0 +M END diff --git a/testing/data/elements.xyz b/testing/data/elements.xyz new file mode 100644 index 000000000..39c5cde34 --- /dev/null +++ b/testing/data/elements.xyz @@ -0,0 +1,115 @@ +113 +Test for all elements +LP 0.0 0.0 0.0 +H 1.0 0.0 0.0 +He 2.0 0.0 0.0 +Li 3.0 0.0 0.0 +Be 4.0 0.0 0.0 +B 5.0 0.0 0.0 +C 6.0 0.0 0.0 +N 7.0 0.0 0.0 +O 8.0 0.0 0.0 +F 9.0 0.0 0.0 +Ne 10.0 0.0 0.0 +Na 11.0 0.0 0.0 +Mg 12.0 0.0 0.0 +Al 13.0 0.0 0.0 +Si 14.0 0.0 0.0 +P 15.0 0.0 0.0 +S 16.0 0.0 0.0 +Cl 17.0 0.0 0.0 +Ar 18.0 0.0 0.0 +K 19.0 0.0 0.0 +Ca 20.0 0.0 0.0 +Sc 21.0 0.0 0.0 +Ti 22.0 0.0 0.0 +V 23.0 0.0 0.0 +Cr 24.0 0.0 0.0 +Mn 25.0 0.0 0.0 +Fe 26.0 0.0 0.0 +Co 27.0 0.0 0.0 +Ni 28.0 0.0 0.0 +Cu 29.0 0.0 0.0 +Zn 30.0 0.0 0.0 +Ga 31.0 0.0 0.0 +Ge 32.0 0.0 0.0 +As 33.0 0.0 0.0 +Se 34.0 0.0 0.0 +Br 35.0 0.0 0.0 +Kr 36.0 0.0 0.0 +Rb 37.0 0.0 0.0 +Sr 38.0 0.0 0.0 +Y 39.0 0.0 0.0 +Zr 40.0 0.0 0.0 +Nb 41.0 0.0 0.0 +Mo 42.0 0.0 0.0 +Tc 43.0 0.0 0.0 +Ru 44.0 0.0 0.0 +Rh 45.0 0.0 0.0 +Pd 46.0 0.0 0.0 +Ag 47.0 0.0 0.0 +Cd 48.0 0.0 0.0 +In 49.0 0.0 0.0 +Sn 50.0 0.0 0.0 +Sb 51.0 0.0 0.0 +Te 52.0 0.0 0.0 +I 53.0 0.0 0.0 +Xe 54.0 0.0 0.0 +Cs 55.0 0.0 0.0 +Ba 56.0 0.0 0.0 +La 57.0 0.0 0.0 +Ce 58.0 0.0 0.0 +Pr 59.0 0.0 0.0 +Nd 60.0 0.0 0.0 +Pm 61.0 0.0 0.0 +Sm 62.0 0.0 0.0 +Eu 63.0 0.0 0.0 +Gd 64.0 0.0 0.0 +Tb 65.0 0.0 0.0 +Dy 66.0 0.0 0.0 +Ho 67.0 0.0 0.0 +Er 68.0 0.0 0.0 +Tm 69.0 0.0 0.0 +Yb 70.0 0.0 0.0 +Lu 71.0 0.0 0.0 +Hf 72.0 0.0 0.0 +Ta 73.0 0.0 0.0 +W 74.0 0.0 0.0 +Re 75.0 0.0 0.0 +Os 76.0 0.0 0.0 +Ir 77.0 0.0 0.0 +Pt 78.0 0.0 0.0 +Au 79.0 0.0 0.0 +Hg 80.0 0.0 0.0 +Tl 81.0 0.0 0.0 +Pb 82.0 0.0 0.0 +Bi 83.0 0.0 0.0 +Po 84.0 0.0 0.0 +At 85.0 0.0 0.0 +Rn 86.0 0.0 0.0 +Fr 87.0 0.0 0.0 +Ra 88.0 0.0 0.0 +Ac 89.0 0.0 0.0 +Th 90.0 0.0 0.0 +Pa 91.0 0.0 0.0 +U 92.0 0.0 0.0 +Np 93.0 0.0 0.0 +Pu 94.0 0.0 0.0 +Am 95.0 0.0 0.0 +Cm 96.0 0.0 0.0 +Bk 97.0 0.0 0.0 +Cf 98.0 0.0 0.0 +Es 99.0 0.0 0.0 +Fm 100.0 0.0 0.0 +Md 101.0 0.0 0.0 +No 102.0 0.0 0.0 +Lr 103.0 0.0 0.0 +Rf 104.0 0.0 0.0 +Db 105.0 0.0 0.0 +Sg 106.0 0.0 0.0 +Bh 107.0 0.0 0.0 +Hs 108.0 0.0 0.0 +Mt 109.0 0.0 0.0 +Ds 110.0 0.0 0.0 +Rg 111.0 0.0 0.0 +Cn 112.0 0.0 0.0 diff --git a/testing/data/embed.p1m b/testing/data/embed.p1m new file mode 100644 index 000000000..ff4ef3b95 --- /dev/null +++ b/testing/data/embed.p1m @@ -0,0 +1,10 @@ +embed wats, pdb +HETATM 1 O WAT 1 2.573 -1.034 -1.721 +HETATM 2 H1 WAT 1 2.493 -1.949 -1.992 +HETATM 3 H2 WAT 1 2.160 -0.537 -2.427 +HETATM 4 O WAT 2 0.705 0.744 0.160 +HETATM 5 H1 WAT 2 -0.071 0.264 0.450 +HETATM 6 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‹„žŽƒŽ—ƒ€…ž•‹—ury“yr„’ˆ…„wwŽ“”yxƒ…™„{ƒŒ„†Ž~x“„~~{‚…yx†’ŒŽ|y‰’…ˆ•Š€‡˜’{t€£—‹um|Žž–‰†xyˆšv{|—Šxy}xŒš‡{z†‹}€z}ƒŠŠ‰‰‡}ˆ€{}ˆƒ‡“wsŠ„ƒ‰—‡„|p~†–’‹Œƒ}|~…x}ƒ’‘ŒŒwkq|—¡’…sv€€‰‚ƒƒŠ‹‰‡xltz{~ŠƒxxrjyŠ‹ˆ~u|…„…wz‡‰ƒx}’……‰ŽŽ•Štu…˜—šxƒŠŠˆƒ†ˆxqwyruyzz}ƒ|miqjyŒŠ„yqzws|Š…pmƒ’ŒŽ‘…rpš”ˆ‡„Œ˜œ‰‰{…’§Žˆ‘„~‰Œncgzˆ‡~~yorzxs}|€ƒ{tps||x|…Œ„y{ˆ†‰‰~u‡‹’‹…|Š‹Ž˜tz‰™ˆ‰™uƒ‚†ƒw{‰‰zmp}x}‡zyru„„‰‹…‚†‡Œˆ‹ŽŠ€|{‰Œ‡‚uo}‘ˆpq‚•š•{{†ŽŒ•‹zpy‚€y}{ww}Œ†{€so}ŠŠƒ„†‚‹{‰‘‰~‚{‚‘•Š{w„Š“ˆ€}†‹‹Œ‰„Š‘Ž†‡ˆ‡wny{x‰unqx‰ƒ‚tr}‡‹‰†“yr„’ˆ…„wwŽ“”yxƒ…™„{ƒŒ„†Ž~x“„~~{‚ˆx{€xux‹…ojpƒ‰…€zw{†‘‡£—‹um|Žž–‰†xyˆšv{|—Šxy}xŒš‡{z†‹}€z}ƒˆxv‚€xt†…keo„‹…†ƒtov}…„ˆ—‡„|p~†–’‹Œƒ}|~…x}ƒ’‘ŒŒwkq|—¡’…sv€€‰‚ƒƒ}wv„“•ƒ„utx‡™“ƒ{x€ŒŠ€wƒ~u|…„…wz‡‰ƒx}’……‰ŽŽ•Štu…˜—šxƒŠŠˆƒ†}}}‚•šŠ„u‹“–˜~~Œ—˜‹zqzws|Š…pmƒ’ŒŽ‘…rpš”ˆ‡„Œ˜œ‰‰{…’§Žˆ‘„~‰€~zƒ†‚„vˆ“ƒ}€‚…ŽŠ~tu€||x|…Œ„y{ˆ†‰‰~u‡‹’‹…|Š‹Ž˜tz‰™ˆ‰™uƒ‚†|€}ƒ‡†zwrkqˆœ”ƒxkjqƒ•˜Š‚†‡Œˆ‹ŽŠ€|{‰Œ‡‚uo}‘ˆpq‚•š•{{†ŽŒ•‹ƒxuz€„„rtkt„–v‚qo{†ŒŠx‚‹{‰‘‰~‚{‚‘•Š{w„Š“ˆ€}†‹‹Œ‰„Š‘Ž†‡ˆ‡Œzz…‡‡Š…~y‚‡’‘y†{xƒŠ‰…v“yr„’ˆ…„wwŽ“”yxƒ…™„{ƒŒ„†Ž~x“„~~{‚•~†{„Œ‡€w~Šˆ„~|€~€£—‹um|Žž–‰†xyˆšv{|—Šxy}xŒš‡{z†‹}€z}ƒ–ƒ{}xv€‘Ž…|lr|‰‹’|yvry—‡„|p~†–’‹Œƒ}|~…x}ƒ’‘ŒŒwkq|—¡’…sv€€‰‚ƒƒ†~x{ƒƒ‚‰Š„yt€~|‹”Šut}xq~u|…„…wz‡‰ƒx}’……‰ŽŽ•Štu…˜—šxƒŠŠˆƒ†ŒŠ‡ƒ‡Š}v}‚ƒ‹„z†ƒtxŠŒzws|Š…pmƒ’ŒŽ‘…rpš”ˆ‡„Œ˜œ‰‰{…’§Žˆ‘„~‰ˆ…„ƒ…ƒytyq|……‡‡†{p{€†’—||x|…Œ„y{ˆ†‰‰~u‡‹’‹…|Š‹Ž˜tz‰™ˆ‰™uƒ‚†y‰’Œ— –‰u€Œ”¤•ƒ„Œ†}‹™—‚†‡Œˆ‹ŽŠ€|{‰Œ‡‚uo}‘ˆpq‚•š•{{†ŽŒ•‹v–›ŠŒ˜”‰p‰™‰…˜”…u‹–ˆzŠ›˜‚‹{‰‘‰~‚{‚‘•Š{w„Š“ˆ€}†‹‹Œ‰„Š‘Ž†‡ˆ‡”ŒwyŒŒr‚Ž†‰Šsƒ’‘€ˆ“yr„’ˆ…„wwŽ“”yxƒ…™„{ƒŒ„†Ž~x“„~~{‚yiv‹†‰…|{„†€w‡‰‡‰~y|…£—‹um|Žž–‰†xyˆšv{|—Šxy}xŒš‡{z†‹}€z}ƒ˜ys€…z”Žzˆˆz–Š…|~‡‰—‡„|p~†–’‹Œƒ}|~…x}ƒ’‘ŒŒwkq|—¡’…sv€€‰‚ƒƒˆ‚y€„Š‹€€ƒ‡†Œ•‘’”‘‡‡Œ‚~u|…„…wz‡‰ƒx}’……‰ŽŽ•Štu…˜—šxƒŠŠˆƒ†xrt‰‰†Šxz†‘‹}~—•Ž‰}jzws|Š…pmƒ’ŒŽ‘…rpš”ˆ‡„Œ˜œ‰‰{…’§Žˆ‘„~‰tmz™ž”šš„~‡–•Œ‡‹Ž“ˆ{q||x|…Œ„y{ˆ†‰‰~u‡‹’‹…|Š‹Ž˜tz‰™ˆ‰™uƒ‚†…‚„€ys}ˆŠƒƒ|}}‰}r|”’‚|‚†‡Œˆ‹ŽŠ€|{‰Œ‡‚uo}‘ˆpq‚•š•{{†ŽŒ•‹‚‡‡xx‰‰Œ‰Š‹{x~Ž†v}‘Š|z‚‹{‰‘‰~‚{‚‘•Š{w„Š“ˆ€}†‹‹Œ‰„Š‘Ž†‡ˆ‡ˆ…Œ{€™–Š‘™˜…~Š…’•ˆŒ”ˆ|z“yr„’ˆ…„wwŽ“”yxƒ…™„{ƒŒ„†Ž~x“„~~{‚†Ž–uw‘”‚‘Ÿ›„|ŽŽŽ’Œ’“ˆ‡‰£—‹um|Žž–‰†xyˆšv{|—Šxy}xŒš‡{z†‹}€z}ƒ‚—›ˆtt‰€Š‹{ˆ‹ˆ}…‹‡Ž—‡„|p~†–’‹Œƒ}|~…x}ƒ’‘ŒŒwkq|—¡’…sv€€‰‚ƒƒ••„€‚Š~ƒ}‚Ž—–€†||˜Ž~u|…„…wz‡‰ƒx}’……‰ŽŽ•Štu…˜—šxƒŠŠˆƒ†ƒ’…|xx‚zˆ†y{Œ–oŽ{†˜–”zws|Š…pmƒ’ŒŽ‘…rpš”ˆ‡„Œ˜œ‰‰{…’§Žˆ‘„~‰ŒŒ‚pkqz„~ryy‘“|y‡ŽŒ||x|…Œ„y{ˆ†‰‰~u‡‹’‹…|Š‹Ž˜tz‰™ˆ‰™uƒ‚†’Œwz¦˜ŒŠ€ˆ–˜‚ƒˆ…ˆ‹Š„y‚†‡Œˆ‹ŽŠ€|{‰Œ‡‚uo}‘ˆpq‚•š•{{†ŽŒ•‹„‚yx‰’œ•‡‡w}™‘~„Šˆ‹…~x‚‹{‰‘‰~‚{‚‘•Š{w„Š“ˆ€}†‹‹Œ‰„Š‘Ž†‡ˆ‡…ƒwx‡‰ˆ‰~~r{’–ˆy}„…ƒ‹‰w“yr„’ˆ…„wwŽ“”yxƒ…™„{ƒŒ„†Ž~x“„~~{‚Œƒ~‚„‚~ƒ€zz†‰…€{x|ŠŠ„‚£—‹um|Žž–‰†xyˆšv{|—Šxy}xŒš‡{z†‹}€z}ƒ”„ƒŠŠ€’Ž†zty‹‚†‚‚‡Ž—‡„|p~†–’‹Œƒ}|~…x}ƒ’‘ŒŒwkq|—¡’…sv€€‰‚ƒƒ”‘{y‚‰Š„—€unt”‹†…yw}~u|…„…wz‡‰ƒx}’……‰ŽŽ•Štu…˜—šxƒŠŠˆƒ†“„„Ž†…ˆ€ƒ‡Š’Œƒzu‚–¥zws|Š…pmƒ’ŒŽ‘…rpš”ˆ‡„Œ˜œ‰‰{…’§Žˆ‘„~‰Œ™Œ~‹…~‡‰ƒ‰Š‡„}yˆš¢||x|…Œ„y{ˆ†‰‰~u‡‹’‹…|Š‹Ž˜tz‰™ˆ‰™uƒ‚†ƒ‚€ƒ•˜†|s…Œ”•ƒs}Žƒ‹ˆ}y‚†‡Œˆ‹ŽŠ€|{‰Œ‡‚uo}‘ˆpq‚•š•{{†ŽŒ•‹~n‚™›z•ˆŒ”ˆs}“Œ”Šwo‚‹{‰‘‰~‚{‚‘•Š{w„Š“ˆ€}†‹‹Œ‰„Š‘Ž†‡ˆ‡”…qu†‘‘|•‡…ˆ}oyˆ““™uk“yr„’ˆ…„wwŽ“”yxƒ…™„{ƒŒ„†Ž~x“„~~{‚„Œ‹‹ƒ‚”‘’zmƒ‰’•Ž}x£—‹um|Žž–‰†xyˆšv{|—Šxy}xŒš‡{z†‹}€z}ƒ}–“€w‰Š‘‹~vŠŒ‹Š‰‡ƒ…—‡„|p~†–’‹Œƒ}|~…x}ƒ’‘ŒŒwkq|—¡’…sv€€‰‚ƒƒ~„‘Ž†ˆ‡‡ˆ‡…ƒ‚†‚‡‰‡‡†…Œ~u|…„…wz‡‰ƒx}’……‰ŽŽ•Štu…˜—šxƒŠŠˆƒ†ƒœ†Œ‹ˆŽ„„ˆ‰Œx{€€‘zws|Š…pmƒ’ŒŽ‘…rpš”ˆ‡„Œ˜œ‰‰{…’§Žˆ‘„~‰€Ž¢“‡‡…~€Š…„ˆ‰Œysu~•˜||x|…Œ„y{ˆ†‰‰~u‡‹’‹…|Š‹Ž˜tz‰™ˆ‰™uƒ‚†yohx’Ÿ¨pqr…–™¥€Œ‘ŽŠ‡‰‚†‡Œˆ‹ŽŠ€|{‰Œ‡‚uo}‘ˆpq‚•š•{{†ŽŒ•‹wek‰¢£jn‘‹œ¡vŠ™•ˆ~†’‚‹{‰‘‰~‚{‚‘•Š{w„Š“ˆ€}†‹‹Œ‰„Š‘Ž†‡ˆ‡vzŒŒ–zŒ˜{ˆŽv–Œz}ˆ“yr„’ˆ…„wwŽ“”yxƒ…™„{ƒŒ„†Ž~x“„~~{‚†‰}†…ƒ‰†…•Žƒ|u|‚|ˆ‹„~vu‚£—‹um|Žž–‰†xyˆšv{|—Šxy}xŒš‡{z†‹}€z}ƒ‚‰€Œ‰ˆˆ†††Š†~†Œ„‚„—‡„|p~†–’‹Œƒ}|~…x}ƒ’‘ŒŒwkq|—¡’…sv€€‰‚ƒƒ‰™ƒ{†„Š‘ƒxƒ~€ˆ‹ˆ~u|…„…wz‡‰ƒx}’……‰ŽŽ•Štu…˜—šxƒŠŠˆƒ†|ƒŠ‘‹‡{n‰‡€€ywŠ€y~€‚†‡zws|Š…pmƒ’ŒŽ‘…rpš”ˆ‡„Œ˜œ‰‰{…’§Žˆ‘„~‰ƒ†‰‘—‡sŠ…†‡ŠŒ~zŠ|~Œ‚€||x|…Œ„y{ˆ†‰‰~u‡‹’‹…|Š‹Ž˜tz‰™ˆ‰™uƒ‚†”„ŠŒƒ…‹‹”ˆŒ…tu”š•‚mn|ˆ‚†‡Œˆ‹ŽŠ€|{‰Œ‡‚uo}‘ˆpq‚•š•{{†ŽŒ•‹‚…„Œ‘ƒ†Š…‘“™”Ž‹€|„Š‚‹{‰‘‰~‚{‚‘•Š{w„Š“ˆ€}†‹‹Œ‰„Š‘Ž†‡ˆ‡…{vu‚‹‰‡…ƒ‚Ž“Š‰ˆ’‘—‘„ŠŒ“yr„’ˆ…„wwŽ“”yxƒ…™„{ƒŒ„†Ž~x“„~~{‚ˆ‡syˆŠŠ‚ŽŒŽŠ‰‰“š–ŠŽ£—‹um|Žž–‰†xyˆšv{|—Šxy}xŒš‡{z†‹}€z}ƒŒ–‘yv‹”’€–›„ƒŠ‰Š‹—•Šˆˆ—‡„|p~†–’‹Œƒ}|~…x}ƒ’‘ŒŒwkq|—¡’…sv€€‰‚ƒƒ~Ž‹‚ˆ“˜“|Ž˜“Œ‚‡‡†‡‹˜”z|~u|…„…wz‡‰ƒx}’……‰ŽŽ•Štu…˜—šxƒŠŠˆƒ†q€œ’~ƒ†’˜„†ˆ‚—“}z‚zws|Š…pmƒ’ŒŽ‘…rpš”ˆ‡„Œ˜œ‰‰{…’§Žˆ‘„~‰s{~‘–~…Ž€€‹Ž}„’‡€|ŽŒ„‹||x|…Œ„y{ˆ†‰‰~u‡‹’‹…|Š‹Ž˜tz‰™ˆ‰™uƒ‚†…|‚ƒ}sv‰xu…‚ˆ€…‡€„‚†‡Œˆ‹ŽŠ€|{‰Œ‡‚uo}‘ˆpq‚•š•{{†ŽŒ•‹ˆ‡…ˆ†wx…y}Ž’€‡}‚{…‚‹{‰‘‰~‚{‚‘•Š{w„Š“ˆ€}†‹‹Œ‰„Š‘Ž†‡ˆ‡‰‰˜†ppx‘•‚}€~ms†Šƒƒ‹“yr„’ˆ…„wwŽ“”yxƒ…™„{ƒŒ„†Ž~x“„~~{‚‰„¡˜€ii†~…ˆww„‚rnvz}‰”£—‹um|Žž–‰†xyˆšv{|—Šxy}xŒš‡{z†‹}€z}ƒ†~…„wnŒŠ}x||ƒ…~vt|Ž‘—‡„|p~†–’‹Œƒ}|~…x}ƒ’‘ŒŒwkq|—¡’…sv€€‰‚ƒƒ‚{}ƒ‹Œƒu†„}{‚ŒŒ}v„’ˆ~ƒŽ‚~u|…„…wz‡‰ƒx}’……‰ŽŽ•Štu…˜—šxƒŠŠˆƒ†xz„‘Œ€~ƒ|}‚Œ‡{z„–ŽŠƒzws|Š…pmƒ’ŒŽ‘…rpš”ˆ‡„Œ˜œ‰‰{…’§Žˆ‘„~‰ƒ{~…‘‰}ƒ€‡€‚ƒ…x{‰Ž||x|…Œ„y{ˆ†‰‰~u‡‹’‹…|Š‹Ž˜tz‰™ˆ‰™uƒ‚†ƒŒŽ†~†‰†{tv‰‘–Œ‚pr‚„‡”‘‚†‡Œˆ‹ŽŠ€|{‰Œ‡‚uo}‘ˆpq‚•š•{{†ŽŒ•‹€‰‰ƒ„„|y~|t{†‘‚†zrx‹šŽ‚‹{‰‘‰~‚{‚‘•Š{w„Š“ˆ€}†‹‹Œ‰„Š‘Ž†‡ˆ‡Ž‹ˆŽ„zv‰‹|{†““„’‰xv~Ž¥—“yr„’ˆ…„wwŽ“”yxƒ…™„{ƒŒ„†Ž~x“„~~{‚„™’Š‹€yx–›‡}‡’Œ~ž•|yƒšŒ£—‹um|Žž–‰†xyˆšv{|—Šxy}xŒš‡{z†‹}€z}ƒ€—’„~qs‹•‹{ˆ‘‚y}~—Œ—‡„|p~†–’‹Œƒ}|~…x}ƒ’‘ŒŒwkq|—¡’…sv€€‰‚ƒƒvƒ…†Œ‘vpu…ƒ’—}y†‡‡––ƒ„~u|…„…wz‡‰ƒx}’……‰ŽŽ•Štu…˜—šxƒŠŠˆƒ†|sw£©†wt…ŽŸŸzƒ––‰Œ‰x€zws|Š…pmƒ’ŒŽ‘…rpš”ˆ‡„Œ˜œ‰‰{…’§Žˆ‘„~‰ƒwzŒŸœ„~u€ˆŸ€vŽ”‘ƒ‰‹||||x|…Œ„y{ˆ†‰‰~u‡‹’‹…|Š‹Ž˜tz‰™ˆ‰™uƒ‚†‚~~…‡€‰ƒyyyŠž™‡€zz‰žš‚†‡Œˆ‹ŽŠ€|{‰Œ‡‚uo}‘ˆpq‚•š•{{†ŽŒ•‹‚†€†•‘Ž~}ƒ}†—™ƒ}|€‚ˆŒ„‚‹{‰‘‰~‚{‚‘•Š{w„Š“ˆ€}†‹‹Œ‰„Š‘Ž†‡ˆ‡}‡€€’“”“uv~„’œ“„}vy„‹†{y“yr„’ˆ…„wwŽ“”yxƒ…™„{ƒŒ„†Ž~x“„~~{‚}ˆ‡ƒ†…¢pr…‘’Š…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‡Œ€‚€›ˆŒƒpŒš ‰”™‡„‹–„ž©œ„‚€Ž““—ƒˆŽŽ†x‰‰‰’‹…‹…vt’’ˆ{x‚ˆ„~z‹‡{‘‹†…–k}’”†hu‡Ž’…€‰{s|‚ƒ~|‹†syz‡ˆvo”–‰„{vy‹„~~†ˆzp’Š†{xˆ™sŠŽ†{o|ˆ”„zƒ‚‰†~Œ|„„ˆˆ~{x{Œ‰†}y{„†…†Š‰„‹€px›˜’Šurƒ•‰‰‹‡ƒ{‡z‚‹‘’†}x‚Š‘ƒƒ…‚‚€’ŒƒˆŒt}Ž…{z~ƒ‹Ž‚…‘Šv}ˆ†ƒŒ†zƒŒzsuŠ„„ƒ…„ƒ†‹‡‡…t„‚Š‘{}}—Œwy…‹w’{vx~‰“‘‰ƒ‚Œ†x|ƒ‹ŽŽ~is‚|uuv}zw~|yƒ‚xƒˆxŠˆ‡Ž{{~{……“’}w}zƒ€Ž‡„vt‹‘{|„ˆ††~„…ˆ‡{|~Š~skwvx„ƒ|uz~~‡wˆ‡†‡†…~„…ˆˆ‹™†z|w‹Œˆ~r|‚Œqs€„‡Žˆ„vz…ˆˆ„‚~šŠ‚us€Š”‹…‡ƒ}ƒ…†“˜˜}}€Š’‹“„‚—Ž€y}‰‚Šz‚‘‹€†‡†ot‰“‘’‰‚|~“Ž…~›ˆŒƒpŒš ‰”™‡„‹–„ž©œ„‚€Ž““—ƒˆŽŽ†x‰‰‰~Š–’‚~}ˆ›Ÿ‹x|…ƒ’ŒƒŒ†…–k}’”†hu‡Ž’…€‰{s|‚ƒ~|‹†syz‡ˆvoŠ’š–‡z…‡‘‘…z‰{„…„…Š”†{xˆ™sŠŽ†{o|ˆ”„zƒ‚‰†~Œ|„„ˆˆ~{x{–˜’Žˆ€~ŽŽˆ‚{|†{~~yƒ‚Œurƒ•‰‰‹‡ƒ{‡z‚‹‘’†}x‚Š‘ƒƒ…‚‚€’ŒƒˆŒt}ŽŒ‘‘€‹Š‚†‘’Šˆ…€~Œ‘Ž‰‚zsuŠ„„ƒ…„ƒ†‹‡‡…t„‚Š‘{}}—Œwy…‹w’†€{mv’™pvŒ’‘“–Šz{–Ÿ“Œ‡„|uuv}zw~|yƒ‚xƒˆxŠˆ‡Ž{{~{……“’}w}zƒ€~vvƒ–”wyŒŒ‹ƒzƒ—™‡€…ˆŠ~skwvx„ƒ|uz~~‡wˆ‡†‡†…~„…ˆˆ‹™†z|w‹Œ‡„‹Œ||™“‹…|}ˆ•–ˆ~‚‡šŠ‚us€Š”‹…‡ƒ}ƒ…†“˜˜}}€Š’‹“„‚—Ž€y}‰‚Š„ˆ‚ƒ‘‰zxŒ˜ŽŠ~€ˆ““Š€„›ˆŒƒpŒš ‰”™‡„‹–„ž©œ„‚€Ž““—ƒˆŽŽ†x‰‰‰‰‘‚}€~‚ƒ‘…oqŠ—v|€y†••†…–k}’”†hu‡Ž’…€‰{s|‚ƒ~|‹†syz‡ˆvo}€‡ˆ„’–…ˆ…tu›Œ‚…}t€‹‘†{xˆ™sŠŽ†{o|ˆ”„zƒ‚‰†~Œ|„„ˆˆ~{x{vt{‚Š••‹‰€y|‚‹ˆ•“Što€urƒ•‰‰‹‡ƒ{‡z‚‹‘’†}x‚Š‘ƒƒ…‚‚€’ŒƒˆŒt}Žvy„ˆ‡~‚yor‚Ž€ŠŠ~kr‡ˆzsuŠ„„ƒ…„ƒ†‹‡‡…t„‚Š‘{}}—Œwy…‹w’~ˆˆ‚†ˆ‚yqqt‚‘‘~{qm~“—Œ|uuv}zw~|yƒ‚xƒˆxŠˆ‡Ž{{~{……“’}w}zƒ€t}‰y„Ž’vz}rw‹ ›€}pm„šŠ~skwvx„ƒ|uz~~‡wˆ‡†‡†…~„…ˆˆ‹™†z|w‹Œr}…|vˆŽy…†mpˆ˜“ˆŠsf{›ŸšŠ‚us€Š”‹…‡ƒ}ƒ…†“˜˜}}€Š’‹“„‚—Ž€y}‰‚Šy~†…‚“‘†z„‡v|—‹Žyiy›ŸŽ›ˆŒƒpŒš ‰”™‡„‹–„ž©œ„‚€Ž““—ƒˆŽŽ†x‰‰‰~~‡•˜”Šƒ•”‘‰€ttŠ•š“ˆvbj††…–k}’”†hu‡Ž’…€‰{s|‚ƒ~|‹†syz‡ˆvo‚s•“Š„„”ˆŠ‘†vy‡–™—‘gpŒ†{xˆ™sŠŽ†{o|ˆ”„zƒ‚‰†~Œ|„„ˆˆ~{x{‚x„”…‚€Ž“ˆ‰‰˜œ—~…urƒ•‰‰‹‡ƒ{‡z‚‹‘’†}x‚Š‘ƒƒ…‚‚€’ŒƒˆŒt}ŽwzŠ•‘ˆŽŒvƒ‹ŠŽ’Š”{{ˆš–zsuŠ„„ƒ…„ƒ†‹‡‡…t„‚Š‘{}}—Œwy…‹w’yvƒŠƒ• €„y€›¡Ž›‹lk„™‘|uuv}zw~|yƒ‚xƒˆxŠˆ‡Ž{{~{……“’}w}zƒ€‹~Œ‡€‘žŒ†Œ†{|š‰”’s‚‡Š~skwvx„ƒ|uz~~‡wˆ‡†‡†…~„…ˆˆ‹™†z|w‹Œƒ|ˆŒ•—ŒŠ‡Œ”’ˆ‘ˆ}†ŠˆšŠ‚us€Š”‹…‡ƒ}ƒ…†“˜˜}}€Š’‹“„‚—Ž€y}‰‚Šƒxr‰œš•‰„€…”“Žˆ‰…„‚‡Œ›ˆŒƒpŒš ‰”™‡„‹–„ž©œ„‚€Ž““—ƒˆŽŽ†x‰‰‰‚wt—‘‰„ƒ„Ž€ŒŽ—”‘ŠvwŽž†…–k}’”†hu‡Ž’…€‰{s|‚ƒ~|‹†syz‡ˆvoŠ‰–”‰}t‘’”Œ‡~ƒœœ‹zky˜†{xˆ™sŠŽ†{o|ˆ”„zƒ‚‰†~Œ|„„ˆˆ~{x{~Ž—”ˆ}zˆ˜Œ‰„}‘‘„up€‘urƒ•‰‰‹‡ƒ{‡z‚‹‘’†}x‚Š‘ƒƒ…‚‚€’ŒƒˆŒt}Ž}‡”‚|‚t{Š‡†„„‚†~€‹ŒŠzsuŠ„„ƒ…„ƒ†‹‡‡…t„‚Š‘{}}—Œwy…‹w’‹ŠxqqwŠ‡‚‰zyˆ€ƒ‹‚…‰€|uuv}zw~|yƒ‚xƒˆxŠˆ‡Ž{{~{……“’}w}zƒ€ŠvxwtŠ„€s|‹||†‡ƒz‚†}Š~skwvx„ƒ|uz~~‡wˆ‡†‡†…~„…ˆˆ‹™†z|w‹Œ‡€‚‚zy~y{y…Œ|~Ž‚uv‚‡ƒšŠ‚us€Š”‹…‡ƒ}ƒ…†“˜˜}}€Š’‹“„‚—Ž€y}‰‚Š~|‰‚uv|x„…„„~}sx€Ž‘›ˆŒƒpŒš ‰”™‡„‹–„ž©œ„‚€Ž““—ƒˆŽŽ†x‰‰‰‰‘Žƒ|y†ˆƒ„…~ƒƒ‰†z€†…–k}’”†hu‡Ž’…€‰{s|‚ƒ~|‹†syz‡ˆvop€’’…€utx}†…‘n†{|„‰~z†{xˆ™sŠŽ†{o|ˆ”„zƒ‚‰†~Œ|„„ˆˆ~{x{ux„…Š€vu~ƒ˜w„{{Š”‹~urƒ•‰‰‹‡ƒ{‡z‚‹‘’†}x‚Š‘ƒƒ…‚‚€’ŒƒˆŒt}Ž‹~~€‹€ƒ}€€€…‚}…}zz‚ŠˆƒzsuŠ„„ƒ…„ƒ†‹‡‡…t„‚Š‘{}}—Œwy…‹w’‘Ž‰‡y{Š‡‹Œ‰w{~{yŽƒ‡|uuv}zw~|yƒ‚xƒˆxŠˆ‡Ž{{~{……“’}w}zƒ€’‘‹ˆ„‹‹‹ŒŠ}€€|†‘‘…ŠŠ~skwvx„ƒ|uz~~‡wˆ‡†‡†…~„…ˆˆ‹™†z|w‹Œ‰„†‰ˆˆ‰ƒ€„‚ƒˆ‡„‡‚ˆšŠ‚us€Š”‹…‡ƒ}ƒ…†“˜˜}}€Š’‹“„‚—Ž€y}‰‚Š†…ˆˆƒ‰“’Œ}}yŠ„Šwzx›ˆŒƒpŒš ‰”™‡„‹–„ž©œ„‚€Ž““—ƒˆŽŽ†x‰‰‰Š‚z„ˆ€‹‘‚w‚‰œxw~ˆŒ†…–k}’”†hu‡Ž’…€‰{s|‚ƒ~|‹†syz‡ˆvo…‹}~†ˆuƒ‡•›„‹†}…–š‰†{xˆ™sŠŽ†{o|ˆ”„zƒ‚‰†~Œ|„„ˆˆ~{x{‚‰Šˆ‰x„”š›Ž}~ˆŽ‘›Ÿ†urƒ•‰‰‹‡ƒ{‡z‚‹‘’†}x‚Š‘ƒƒ…‚‚€’ŒƒˆŒt}Ž”‘€‰‹‰‘ŠŒ‹‹‰¢˜„†”œ‰•ˆzsuŠ„„ƒ…„ƒ†‹‡‡…t„‚Š‘{}}—Œwy…‹w’‡r‹‘…•‘ƒƒ…‰–ŽŒŠ‘„x‡†|uuv}zw~|yƒ‚xƒˆxŠˆ‡Ž{{~{……“’}w}zƒ€Ž‚s|Œˆ~Š~†‰„…€—}ƒz††Š~skwvx„ƒ|uz~~‡wˆ‡†‡†…~„…ˆˆ‹™†z|w‹Œ†ƒ†‰~†‰‡’ƒ„‘‰~…Ž‹šŠ‚us€Š”‹…‡ƒ}ƒ…†“˜˜}}€Š’‹“„‚—Ž€y}‰‚Šƒ€|€‰…†Švƒˆ†’~ƒ‚ˆ”–›ˆŒƒpŒš ‰”™‡„‹–„ž©œ„‚€Ž““—ƒˆŽŽ†x‰‰‰‹•›”‚xz{‹šžvo|…ŒŒŒtt†•†…–k}’”†hu‡Ž’…€‰{s|‚ƒ~|‹†syz‡ˆvo“Ÿ˜‚qtz|Š—‘|w~€‚…‚}ƒŒˆƒ†{xˆ™sŠŽ†{o|ˆ”„zƒ‚‰†~Œ|„„ˆˆ~{x{‡‹†rn‰‰€|sg”€xxtwŽŸuurƒ•‰‰‹‡ƒ{‡z‚‹‘’†}x‚Š‘ƒƒ…‚‚€’ŒƒˆŒt}Ž|€‡xs‚Œ‡ypnh| šzwss‡œ“{zsuŠ„„ƒ…„ƒ†‹‡‡…t„‚Š‘{}}—Œwy…‹w’z‚‰uo€Œ‰uvzrt“Œ~}y‹Œˆ|uuv}zw~|yƒ‚xƒˆxŠˆ‡Ž{{~{……“’}w}zƒ€z~}pzŽ‘Šuy~{~ŠŠ€|~‚‚€„Š~skwvx„ƒ|uz~~‡wˆ‡†‡†…~„…ˆˆ‹™†z|w‹Œzy€‡“šŒx}‡–„tŠ€x}„ˆ€ršŠ‚us€Š”‹…‡ƒ}ƒ…†“˜˜}}€Š’‹“„‚—Ž€y}‰‚Š„~Ž˜’ˆq…‡‰‡…q”…}zz‡…q›ˆŒƒpŒš ‰”™‡„‹–„ž©œ„‚€Ž““—ƒˆŽŽ†x‰‰‰~„Š…ƒ…ˆ~{ƒ‡’„ˆu|…ƒŽ’‰†…–k}’”†hu‡Ž’…€‰{s|‚ƒ~|‹†syz‡ˆvo……‰Ž‰„{||ƒ“—}vx„Š‡ˆ…†{xˆ™sŠŽ†{o|ˆ”„zƒ‚‰†~Œ|„„ˆˆ~{x{Šƒ‹‹‰„otvƒ”Ž‰ynqu‡Œƒ€ƒ}urƒ•‰‰‹‡ƒ{‡z‚‹‘’†}x‚Š‘ƒƒ…‚‚€’ŒƒˆŒt}Ž}†Œ‡‹Œ{ss‡—ˆ„„}ouŠ—‰|€zsuŠ„„ƒ…„ƒ†‹‡‡…t„‚Š‘{}}—Œwy…‹w’ŒŠ‹†~„’‘Š†ˆˆ…Ž…†Ž›•…|||uuv}zw~|yƒ‚xƒˆxŠˆ‡Ž{{~{……“’}w}zƒ€›šŽ~oqŠ›••‰‰ˆ†Ž–’™}vŠ~skwvx„ƒ|uz~~‡wˆ‡†‡†…~„…ˆˆ‹™†z|w‹Œ‡Ž†ne„žw„‰Ž‡v{|Œˆˆ‰€€šŠ‚us€Š”‹…‡ƒ}ƒ…†“˜˜}}€Š’‹“„‚—Ž€y}‰‚Šu{„ƒqk…œfoŒ‚t}”q}„‰‚€‰›ˆŒƒpŒš ‰”™‡„‹–„ž©œ„‚€Ž““—ƒˆŽŽ†x‰‰‰Ž„y„…xz„‚zy…‚r€††‚tv}€†Š†…–k}’”†hu‡Ž’…€‰{s|‚ƒ~|‹†syz‡ˆvo‚„{{|ƒŒ†Š{x{x‡Œ‹{sz|€‹†{xˆ™sŠŽ†{o|ˆ”„zƒ‚‰†~Œ|„„ˆˆ~{x{y‰ƒw{€ˆŽƒy|†ˆ‚‰„‚~}„urƒ•‰‰‹‡ƒ{‡z‚‹‘’†}x‚Š‘ƒƒ…‚‚€’ŒƒˆŒt}Žˆ}vx}ˆƒˆ€|~|‚†€„‡‰„zx~zsuŠ„„ƒ…„ƒ†‹‡‡…t„‚Š‘{}}—Œwy…‹w’’Š€€uq~„Œ„|~{r}‚‡…xrw|uuv}zw~|yƒ‚xƒˆxŠˆ‡Ž{{~{……“’}w}zƒ€”…ˆ‘€vzvŒƒ„‰v{w~‡‡€xw}ƒŠ~skwvx„ƒ|uz~~‡wˆ‡†‡†…~„…ˆˆ‹™†z|w‹Œ|ƒ”“r‘‚ˆ“…zu…ˆ‹‹‡~~šŠ‚us€Š”‹…‡ƒ}ƒ…†“˜˜}}€Š’‹“„‚—Ž€y}‰‚Š”„‚—‘~x—„…“–ˆw€‹„‡“‘~z‡›ˆŒƒpŒš ‰”™‡„‹–„ž©œ„‚€Ž““—ƒˆŽŽ†x‰‰‰{€’›‹x{{}z““„z}€€Š‘‡ƒ‚†…–k}’”†hu‡Ž’…€‰{s|‚ƒ~|‹†syz‡ˆvo}{ˆ„|‰‰…}‹Š€‰ŠŠ‰†‚‹Š†{xˆ™sŠŽ†{o|ˆ”„zƒ‚‰†~Œ|„„ˆˆ~{x{„|{{|‚‘“Š„zs}Œ“†Š…€}}„‡urƒ•‰‰‹‡ƒ{‡z‚‹‘’†}x‚Š‘ƒƒ…‚‚€’ŒƒˆŒt}Ž‹|lq€“Œˆ~yw~„‰‡†ˆŠ~u|zsuŠ„„ƒ…„ƒ†‹‡‡…t„‚Š‘{}}—Œwy…‹w’‹‘ƒkp}„‹€ƒ€}{~~‚‚‚ƒ‡v~|uuv}zw~|yƒ‚xƒˆxŠˆ‡Ž{{~{……“’}w}zƒ€~†€vˆ€s~ƒ†„‡ƒ€~ƒˆˆ„Š~skwvx„ƒ|uz~~‡wˆ‡†‡†…~„…ˆˆ‹™†z|w‹Œ{yv~’†…u|‹’Š‚‚~„†ˆ”šŠ‚us€Š”‹…‡ƒ}ƒ…†“˜˜}}€Š’‹“„‚—Ž€y}‰‚Š€ut‹ŽŽ„y{†ˆŽŠ‹„‰‚„‰}›ˆŒƒpŒš ‰”™‡„‹–„ž©œ„‚€Ž““—ƒˆŽŽ†x‰‰‰|ƒ‰ƒ{s~}}y|‡‹ˆ‚}niyŽ•™†…–k}’”†hu‡Ž’…€‰{s|‚ƒ~|‹†syz‡ˆvo~|‘˜Œ}uw†‡‡€}„„y{ƒƒ‡†{xˆ™sŠŽ†{o|ˆ”„zƒ‚‰†~Œ|„„ˆˆ~{x{Š„ˆzqy„Œ‡zx|}…ˆŠ€€}urƒ•‰‰‹‡ƒ{‡z‚‹‘’†}x‚Š‘ƒƒ…‚‚€’ŒƒˆŒt}Ž—’‚rszƒ‘“Œyz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ŠŒƒ‚|vƒu}‹‚„Œ{nt„‹’ˆzx~‘Š€’‘wy€ƒt•’„xxz~{…‘Š€w}‡ˆ}{x~†€ƒ}„ƒ‰ˆ{|ƒƒŽ—ˆ‚~€€ƒŒ‡’€{€„†‚†‘¦–qgw„ˆ|—ms~…|ˆ‰|t€‡‚yyx{‡Žˆ‹‚}‡Š{ƒ‹ŽŽ’Š}z…”—ˆto{‰…zŒ{vsesƒ˜™ƒlk{†€‰‘Ž|swzt‹€|wuˆ’’sŠ„’˜Ž‹‰Ž‚ˆ‡‚—™‚‚{qu™”„{n|…†quvˆ‡‹‡vrz“‡|su‰|‚x‘”•„t‚Ž†‹‹yu‹›Ž„Œ‡z}Œ”Ž‡‘‡ƒˆ„‹‰––Œ{wŠ–˜’Ž€soŒŽ‰Š„rnx|€‰‡ƒrr~†‡‡†‚|ˆ‚ƒ„’ƒ…€y‘ˆ€~ƒ‰’–Œ|…‡‰Œ””„vqŽƒ~…‘x‡x†}ƒ‘}t}‚{‹Œƒ~~…ˆŒ‰‡|„ur‡‹‰†xnxsŠ‰ƒy€ƒ|ˆŽ‰vv†ƒ†ƒ‚€y|…{t™‘w}yr˜ˆut}}€ƒwp{‚‹†ƒŠ‚wx‚to…„|yƒƒ{ˆŒƒwz}ƒ€wu~ˆˆˆ~yƒv†ŠŒƒ‚|vƒu}‹‚„Œ{nt„‹’ˆzx~‘Š€l{‡‡‚‚Š„x„|u‚‹ƒ|wwqxŠˆ}{x~†€ƒ}„ƒ‰ˆ{|ƒƒŽ—ˆ‚~€€ƒŒ‡’€{€„†‚†‘or}‡‡†‹†sv}~~ˆŽƒps{{„Ž‹„‚yyx{‡Žˆ‹‚}‡Š{ƒ‹ŽŽ’Š}z…”—ˆto{‰…zŒ{v‚wouz€Šzvtu|ƒŠ‹nv{~ˆˆ‚Š‹€|wuˆ’’sŠ„’˜Ž‹‰Ž‚ˆ‡‚—™‚‚{qu™”„{n†‹ˆ‰tyˆŽ‘”xz‰“˜“‰…‰|‚x‘”•„t‚Ž†‹‹yu‹›Ž„Œ‡z}Œ”Ž‡‘‡ƒˆ„‹†‰‡}nx†‰zƒ†}w}‰tx~ƒ……x|€‰‡ƒrr~†‡‡†‚|ˆ‚ƒ„’ƒ…€y‘ˆ€~€ƒywsx|…ˆ~yrry|yyƒx…‡x†}ƒ‘}t}‚{‹Œƒ~~…ˆŒ‰‡|„ur‡‹‰†xnxxwƒ”š‡ln~„ˆ‘€o~~|ty…‡‚y|…{t™‘w}yr˜ˆut}}€ƒwp{‚‹†ƒŠ‚wx‚tvwƒ–¡‹pt‡…‚ˆ”†vˆ‡|{‚ˆ~yƒv†ŠŒƒ‚|vƒu}‹‚„Œ{nt„‹’ˆzx~‘Š€u|‡”›ˆrt„‹Žty…Ž‰}€ƒ…}{x~†€ƒ}„ƒ‰ˆ{|ƒƒŽ—ˆ‚~€€ƒŒ‡’€{€„†‚†‘y‹—šyt~‡—Ÿš„tp‚Œœ Šwx{‚yyx{‡Žˆ‹‚}‡Š{ƒ‹ŽŽ’Š}z…”—ˆto{‰…zŒ{v‡~€Œ–”ˆŒ‡œœŠyp“•ŸŽuy|‹€|wuˆ’’sŠ„’˜Ž‹‰Ž‚ˆ‡‚—™‚‚{qu™”„{n}‰}‘‡w…Œ„Ž’„„‡‡ƒ„‰|‚x‘”•„t‚Ž†‹‹yu‹›Ž„Œ‡z}Œ”Ž‡‘‡ƒˆ„‹ƒ‘Ž”‚‡yˆ–˜Ÿ€€™“—x|€‰‡ƒrr~†‡‡†‚|ˆ‚ƒ„’ƒ…€y‘ˆ€~€”™™‘ƒŽ…’¢–‘—‘ˆˆ•Ÿ’Ž˜‘‡x†}ƒ‘}t}‚{‹Œƒ~~…ˆŒ‰‡|„ur‡‹‰†xnx”‘’ƒ‹˜‘•„xˆ—‘’‘w‚y|…{t™‘w}yr˜ˆut}}€ƒwp{‚‹†ƒŠ‚wx‚t„Œ‰Œ‰z~”•Ž‚‰ƒz~Š“Š†‡‚zyzˆ~yƒv†ŠŒƒ‚|vƒu}‹‚„Œ{nt„‹’ˆzx~‘Š€€‚†Œ‰ƒ„…‡‹…€„ˆ‰‰ˆŒsq}{x~†€ƒ}„ƒ‰ˆ{|ƒƒŽ—ˆ‚~€€ƒŒ‡’€{€„†‚†‘‚‡ˆ…ŠŽˆy‰ŒŠ‡„|z}Œ†‡pp‚yyx{‡Žˆ‹‚}‡Š{ƒ‹ŽŽ’Š}z…”—ˆto{‰…zŒ{v„‰ˆ~~—‡xŽŽ‰Šy†Š{ˆŠ‰‹€|wuˆ’’sŠ„’˜Ž‹‰Ž‚ˆ‡‚—™‚‚{qu™”„{n{}‰Œ‡‹Š„vyƒ‡Ž‘‡‡ƒxv„˜—‰‰|‚x‘”•„t‚Ž†‹‹yu‹›Ž„Œ‡z}Œ”Ž‡‘‡ƒˆ„‹|€Šˆ|{ˆzsv‚€~ˆ‹‚vt{†‡‚x|€‰‡ƒrr~†‡‡†‚|ˆ‚ƒ„’ƒ…€y‘ˆ€~~‰†|„—œƒ{x‡†€‡„ƒ‰~pz‡x†}ƒ‘}t}‚{‹Œƒ~~…ˆŒ‰‡|„ur‡‹‰†xnx‡†‰…–’‹†‚’“‡…‚…ŽŽ€pxy|…{t™‘w}yr˜ˆut}}€ƒwp{‚‹†ƒŠ‚wx‚t•‹„†‡‡ƒ“‰€‡ˆ€ƒŽˆ…z~ˆ~yƒv†ŠŒƒ‚|vƒu}‹‚„Œ{nt„‹’ˆzx~‘Š€”Œ‰{‹{{ƒŠŠ…€‹ƒˆ‘‹‚}{x~†€ƒ}„ƒ‰ˆ{|ƒƒŽ—ˆ‚~€€ƒŒ‡’€{€„†‚†‘…}u}˜š€„Š‚–£’|ƒ–‘Š“¢“x‚yyx{‡Žˆ‹‚}‡Š{ƒ‹ŽŽ’Š}z…”—ˆto{‰…zŒ{vytxˆ ›†w~„‰ž¡†l‹‡ˆ–Œr‹€|wuˆ’’sŠ„’˜Ž‹‰Ž‚ˆ‡‚—™‚‚{qu™”„{nyy“¤Ÿˆ†€}‰–‘Ž‘ƒƒ€„‡ˆ“œ‰|‚x‘”•„t‚Ž†‹‹yu‹›Ž„Œ‡z}Œ”Ž‡‘‡ƒˆ„‹ˆ|ˆ’•ŽŽ‚v’œ‚‚…Œš¤x|€‰‡ƒrr~†‡‡†‚|ˆ‚ƒ„’ƒ…€y‘ˆ€~‰you„‹—ŽmuˆŠŸ†‰‚ˆ‘˜‡x†}ƒ‘}t}‚{‹Œƒ~~…ˆŒ‰‡|„ur‡‹‰†xnx~prƒŽ”ƒ€xƒŽ…„œˆ‘Œ’ŽˆŽy|…{t™‘w}yr˜ˆut}}€ƒwp{‚‹†ƒŠ‚wx‚tzx~‘žŒ~‹„‡„“‹Šš‰‘—˜’‘ˆ~yƒv†ŠŒƒ‚|vƒu}‹‚„Œ{nt„‹’ˆzx~‘Š€~|‰š˜‡Œ…„‚‰‘…‰„‚–’Œ}{x~†€ƒ}„ƒ‰ˆ{|ƒƒŽ—ˆ‚~€€ƒŒ‡’€{€„†‚†‘~yv–‰Žvzˆ‰‡„~x„‚y|‚ƒ‚yyx{‡Žˆ‹‚}‡Š{ƒ‹ŽŽ’Š}z…”—ˆto{‰…zŒ{vusz†‰ˆ†fsƒŠˆŠ‰‚q‚……‡Š‹€|wuˆ’’sŠ„’˜Ž‹‰Ž‚ˆ‡‚—™‚‚{qu™”„{n–ˆzvƒŠŠ†||•€uy€’Œ‰|‚x‘”•„t‚Ž†‹‹yu‹›Ž„Œ‡z}Œ”Ž‡‘‡ƒˆ„‹Žƒ€Ž‘‰…žˆ{…Œƒyxž…rs‚„}x|€‰‡ƒrr~†‡‡†‚|ˆ‚ƒ„’ƒ…€y‘ˆ€~Ÿ‰~†‹ˆ‰«“vy‚‚{Œvp€ˆ|‡x†}ƒ‘}t}‚{‹Œƒ~~…ˆŒ‰‡|„ur‡‹‰†xnx¡•’‹~­˜€xv€‹†™xr}Šy|…{t™‘w}yr˜ˆut}}€ƒwp{‚‹†ƒŠ‚wx‚tŽŠ“™ŽŠ‹}Ÿ†{|ˆˆ’kr€““ˆ~yƒv†ŠŒƒ‚|vƒu}‹‚„Œ{nt„‹’ˆzx~‘Š€„zy‹›˜†{‹zq|“–Ž‚Œow†Ž}{x~†€ƒ}„ƒ‰ˆ{|ƒƒŽ—ˆ‚~€€ƒŒ‡’€{€„†‚†‘Œ‚nx’–Œˆ‡‰yw‘ž˜Œ“’‚|„Ž••‚yyx{‡Žˆ‹‚}‡Š{ƒ‹ŽŽ’Š}z…”—ˆto{‰…zŒ{v‹Žƒ‹‹’Œ’…|‡’˜–•”‚z‹™œ‹€|wuˆ’’sŠ„’˜Ž‹‰Ž‚ˆ‡‚—™‚‚{qu™”„{n’’†€~…Ž‹‡”“‰ƒ~r‰„ˆ‰‚ui‰|‚x‘”•„t‚Ž†‹‹yu‹›Ž„Œ‡z}Œ”Ž‡‘‡ƒˆ„‹†„€†‡’‘‚ƒŽ•’Š}ƒŠ‰‘“rx|€‰‡ƒrr~†‡‡†‚|ˆ‚ƒ„’ƒ…€y‘ˆ€~tz†–ŽŒ‡}yœ–„~‰‹—–Ž‰‡x†}ƒ‘}t}‚{‹Œƒ~~…ˆŒ‰‡|„ur‡‹‰†xnxpy‰“Š„€’™‹ƒ‚~‡‰Ž“‰~{|y|…{t™‘w}yr˜ˆut}}€ƒwp{‚‹†ƒŠ‚wx‚tvy„†Š—’„‹’‘…ƒ{w‘•€rlvˆ~yƒv†ŠŒƒ‚|vƒu}‹‚„Œ{nt„‹’ˆzx~‘Š€|‰†‡––}Ž“‰‚Š}u‘—Ž~tmt}{x~†€ƒ}„ƒ‰ˆ{|ƒƒŽ—ˆ‚~€€ƒŒ‡’€{€„†‚†‘‡‰Œ€u~’Š‹Žzo€†„Œ…Œ‚vw|~‚yyx{‡Žˆ‹‚}‡Š{ƒ‹ŽŽ’Š}z…”—ˆto{‰…zŒ{vŽ‹Š}pm‡•ˆ„…wisˆ“ˆy|ty‰‹€|wuˆ’’sŠ„’˜Ž‹‰Ž‚ˆ‡‚—™‚‚{qu™”„{n„{ln|ƒŽ—qzz|‡‹‰”sŠŒ‰‹„ƒŽ‰|‚x‘”•„t‚Ž†‹‹yu‹›Ž„Œ‡z}Œ”Ž‡‘‡ƒˆ„‹ƒut€…’~„|}Š’‰†z“ˆ…†ˆ‰x|€‰‡ƒrr~†‡‡†‚|ˆ‚ƒ„’ƒ…€y‘ˆ€~‹ƒ€‰’‡ƒ€€{‹˜—ƒu{ƒˆ‰Œˆ‡x†}ƒ‘}t}‚{‹Œƒ~~…ˆŒ‰‡|„ur‡‹‰†xnxŠ‚{Š—‡{v‚€y‹–Ž|t~†„ˆ„„‚y|…{t™‘w}yr˜ˆut}}€ƒwp{‚‹†ƒŠ‚wx‚tˆˆwv‚„ƒƒ‹”~u|€„‹—‡z~~~‚ˆ~yƒv†ŠŒƒ‚|vƒu}‹‚„Œ{nt„‹’ˆzx~‘Š€|‰ƒut~…„†—†ppy†“˜…y}ƒ‚‡}{x~†€ƒ}„ƒ‰ˆ{|ƒƒŽ—ˆ‚~€€ƒŒ‡’€{€„†‚†‘{‚‹ˆ~}y‡‰€||{€ƒ„‚‚€„€‚yyx{‡Žˆ‹‚}‡Š{ƒ‹ŽŽ’Š}z…”—ˆto{‰…zŒ{v€v}ŠŒŠ†…‹ƒ~‚€‡…Šƒty|v‹€|wuˆ’’sŠ„’˜Ž‹‰Ž‚ˆ‡‚—™‚‚{qu™”„{n“ˆ€vy{“‹Ž‰wx‰Žƒtv}z‰|‚x‘”•„t‚Ž†‹‹yu‹›Ž„Œ‡z}Œ”Ž‡‘‡ƒˆ„‹Œƒ‚‚ŒŽ€vu€‚Ž‡zkkzx|€‰‡ƒrr~†‡‡†‚|ˆ‚ƒ„’ƒ…€y‘ˆ€~xsz†‹ŒŽosƒŽŽ|ˆ~|}}tp‡x†}ƒ‘}t}‚{‹Œƒ~~…ˆŒ‰‡|„ur‡‹‰†xnxtv†€{‹“v{ƒ‡ˆ‡‘‡†}y„…„Šy|…{t™‘w}yr˜ˆut}}€ƒwp{‚‹†ƒŠ‚wx‚t…Š”‘|ptŽ†‚‚{|€“’€x…‡„ˆ~yƒv†ŠŒƒ‚|vƒu}‹‚„Œ{nt„‹’ˆzx~‘Š€‰Ž’–’…qu˜“††Žss˜•~y…Š~„}{x~†€ƒ}„ƒ‰ˆ{|ƒƒŽ—ˆ‚~€€ƒŒ‡’€{€„†‚†‘‚‹’”‰{…–‘y‚‘ž‹ˆyŒ‚yyx{‡Žˆ‹‚}‡Š{ƒ‹ŽŽ’Š}z…”—ˆto{‰…zŒ{vŒ†}wu€˜’Œs€‡£¤‹yx„‹€|wuˆ’’sŠ„’˜Ž‹‰Ž‚ˆ‡‚—™‚‚{qu™”„{n~~ytx†”vq|†„~‚‹€€Š‘‡xz‰|‚x‘”•„t‚Ž†‹‹yu‹›Ž„Œ‡z}Œ”Ž‡‘‡ƒˆ„‹…wsz„“‚y…„~…ˆ„‰”’‚srx|€‰‡ƒrr~†‡‡†‚|ˆ‚ƒ„’ƒ…€y‘ˆ€~„…zwy…˜‡~„…yŠ„‘˜ˆ|ƒ‡x†}ƒ‘}t}‚{‹Œƒ~~…ˆŒ‰‡|„ur‡‹‰†xnx„Œ‰‰‹‡‰…‡ˆ‚…ˆ‚Ž‚ƒˆ‚y|…{t™‘w}yr˜ˆut}}€ƒwp{‚‹†ƒŠ‚wx‚tŽ”ˆ‚˜¡Šuˆ”‘†Ž”}m…‹Ž~ˆ…tˆ~yƒv†ŠŒƒ‚|vƒu}‹‚„Œ{nt„‹’ˆzx~‘Š€‹”„yŒ™‹}ž—†…‹{rŽš•‡~|v}{x~†€ƒ}„ƒ‰ˆ{|ƒƒŽ—ˆ‚~€€ƒŒ‡’€{€„†‚†‘••nyƒŠ—˜‹|tz’Ž‰uwŠ‚yyx{‡Žˆ‹‚}‡Š{ƒ‹ŽŽ’Š}z…”—ˆto{‰…zŒ{v˜šŠtnp“‘‹„vlq‰£€x|‰|€˜‹€|wuˆ’’sŠ„’˜Ž‹‰Ž‚ˆ‡‚—™‚‚{qu™”„{n“Ž…‹•‰zƒ‘‡‡z€‚‹–wz“‰|‚x‘”•„t‚Ž†‹‹yu‹›Ž„Œ‡z}Œ”Ž‡‘‡ƒˆ„‹Ž†|ƒ’‹ƒ‰Ž‰‰Š†~ŒzŠ˜–lw“x|€‰‡ƒrr~†‡‡†‚|ˆ‚ƒ„’ƒ…€y‘ˆ€~‚yy‚ˆ…‰”‰†„{…Š–•lt‹‡x†}ƒ‘}t}‚{‹Œƒ~~…ˆŒ‰‡|„ur‡‹‰†xnxˆ‡…|z~‡ŒŒŒ‡ƒxy€|Š”—‰vry|…{t™‘w}yr˜ˆut}}€ƒwp{‚‹†ƒŠ‚wx‚t|ŠŠ€~ƒ„{“‡…}zy’”Š‚ytˆ~yƒv†ŠŒƒ‚|vƒu}‹‚„Œ{nt„‹’ˆzx~‘Š€„ŽŠ€|„…{•Œ†ˆ…x~Ž‘‹‹…o}{x~†€ƒ}„ƒ‰ˆ{|ƒƒŽ—ˆ‚~€€ƒŒ‡’€{€„†‚†‘‹Žƒƒ†„ˆ™š‰~{xŒ˜˜‡{zr‚yyx{‡Žˆ‹‚}‡Š{ƒ‹ŽŽ’Š}z…”—ˆto{‰…zŒ{v‹}ˆŽŠ“‚’{‰Žˆ‡Ž…”’|sw~‹€|wuˆ’’sŠ„’˜Ž‹‰Ž‚ˆ‡‚—™‚‚{qu™”„{n…tt…Ž‘‡xz‚ƒz–„ƒ„vtsv‰|‚x‘”•„t‚Ž†‹‹yu‹›Ž„Œ‡z}Œ”Ž‡‘‡ƒˆ„‹or}‡ƒ…t|‚}…ˆ“…„vvt€x|€‰‡ƒrr~†‡‡†‚|ˆ‚ƒ„’ƒ…€y‘ˆ€~€tu{††€uy~…œŠ~}~|€†”‡x†}ƒ‘}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K•dC(#3Z—¸PLM]t‹ ¡[hr‚“’Œ†u}u{‹“„~wwv‹…w|‚}y~w~…}pv{w…v]?+ B "ILE " " N " 7 0 3333FF 2 1.00 29 +1 0 1 3 <> "" 2 "" +2 3 -4.862 -36.015 -21.463 51 <> B "ILE " " CA " 6 0 00FFFF 2 1.00 30 +1 0 1 3 <> "" 2 "" +3 2 -4.309 -37.415 -21.701 51 <> B "ILE " " C " 6 0 00FFFF 2 1.00 31 +1 0 1 3 <> "" 2 "" +4 15 -4.693 -38.337 -21.000 51 <> B "ILE " " O " 8 0 FF4C4C 2 1.00 32 +1 0 1 3 <> "" 2 "" +5 3 -3.815 -34.880 -21.684 51 <> B "ILE " " CB " 6 0 00FFFF 2 1.00 33 +1 0 1 3 <> "" 2 "" +6 3 -3.705 -34.510 -23.167 51 <> B "ILE " " CG1" 6 0 00FFFF 2 1.00 34 +1 0 1 3 <> "" 2 "" +7 3 -2.479 -35.241 -21.079 51 <> B "ILE " " CG2" 6 0 00FFFF 2 1.00 35 +1 0 1 3 <> "" 2 "" +8 3 -3.400 -32.999 -23.416 51 <> B "ILE " " CD1" 6 0 00FFFF 2 1.00 36 +1 0 1 3 <> "" 2 "" +9 25 -3.487 -37.610 -22.718 52 <> B "ASN " " N " 7 0 3333FF 0 1.00 38 +1 0 1 3 <> "" 2 "" +10 3 -2.923 -38.940 -22.955 52 <> B "ASN " " CA " 6 0 00FFFF 0 1.00 39 +1 0 1 3 <> "" 2 "" +11 2 -1.518 -38.767 -23.550 52 <> B "ASN " " C " 6 0 00FFFF 0 1.00 40 +1 0 1 3 <> "" 2 "" +12 15 -1.072 -37.623 -23.713 52 <> B "ASN " " O " 8 0 FF4C4C 0 1.00 41 +1 0 1 3 <> "" 2 "" +13 3 -3.823 -39.738 -23.883 52 <> B "ASN " " CB " 6 0 00FFFF 0 1.00 42 +1 0 1 3 <> "" 2 "" +14 2 -3.683 -39.305 -25.298 52 <> B "ASN " " CG " 6 0 00FFFF 0 1.00 43 +1 0 1 3 <> "" 2 "" +15 25 -3.313 -40.237 -26.169 52 <> B "ASN " " ND2" 7 0 3333FF 0 1.00 44 +1 0 1 3 <> "" 2 "" +16 15 -3.846 -38.127 -25.605 52 <> B "ASN " " OD1" 8 0 FF4C4C 0 1.00 45 +1 0 1 3 <> "" 2 "" +17 25 -0.811 -39.882 -23.882 52 A B "PRO " " N " 7 0 3333FF 0 1.00 49 +1 0 1 3 <> "" 2 "" +18 3 0.530 -39.717 -24.436 52 A B "PRO " " CA " 6 0 00FFFF 0 1.00 50 +1 0 1 3 <> "" 2 "" +19 2 0.551 -38.668 -25.518 52 A B "PRO " " C " 6 0 00FFFF 0 1.00 51 +1 0 1 3 <> "" 2 "" +20 15 0.751 -37.490 -25.226 52 A B "PRO " " O " 8 0 FF4C4C 0 1.00 52 +1 0 1 3 <> "" 2 "" +21 3 0.852 -41.118 -24.971 52 A B "PRO " " CB " 6 0 00FFFF 0 1.00 53 +1 0 1 3 <> "" 2 "" +22 3 0.183 -42.000 -24.023 52 A B "PRO " " CG " 6 0 00FFFF 0 1.00 54 +1 0 1 3 <> "" 2 "" +23 3 -1.161 -41.317 -23.829 52 A B "PRO " " CD " 6 0 00FFFF 0 1.00 55 +1 0 1 3 <> "" 2 "" +24 25 0.238 -39.099 -26.740 53 <> B "SER " " N " 7 0 3333FF 0 1.00 56 +1 0 1 3 <> "" 2 "" +25 3 0.210 -38.257 -27.933 53 <> B "SER " " CA " 6 0 00FFFF 0 1.00 57 +1 0 1 3 <> "" 2 "" +26 2 -0.527 -36.931 -27.736 53 <> B "SER " " C " 6 0 00FFFF 0 1.00 58 +1 0 1 3 <> "" 2 "" +27 15 0.088 -35.868 -27.810 53 <> B "SER " " O " 8 0 FF4C4C 0 1.00 59 +1 0 1 3 <> "" 2 "" +28 3 -0.383 -39.058 -29.108 53 <> B "SER " " CB " 6 0 00FFFF 0 1.00 60 +1 0 1 3 <> "" 2 "" +29 16 -1.395 -39.963 -28.682 53 <> B "SER " " OG " 8 0 FF4C4C 0 1.00 61 +1 0 1 3 <> "" 2 "" +::: +} +m_bond[29] { +# First column is bond index # +i_m_from +i_m_to +i_m_order +i_m_from_rep +i_m_to_rep +::: +1 1 2 1 +1 1 +2 2 3 1 +1 1 +3 2 5 1 +1 1 +4 3 4 2 +1 1 +5 3 9 1 +1 1 +6 5 6 1 +1 1 +7 5 7 1 +1 1 +8 6 8 1 +1 1 +9 9 10 1 +1 1 +10 10 11 1 +1 1 +11 10 13 1 +1 1 +12 11 12 2 +1 1 +13 11 17 1 +1 1 +14 13 14 1 +1 1 +15 14 15 1 +1 1 +16 14 16 2 +1 1 +17 17 18 1 +1 1 +18 17 23 1 +1 1 +19 18 19 1 +1 1 +20 18 21 1 +1 1 +21 19 20 2 +1 1 +22 19 24 1 +1 1 +23 21 22 1 +1 1 +24 22 23 1 +1 1 +25 24 25 1 +1 1 +26 25 26 1 +1 1 +27 25 28 1 +1 1 +28 26 27 2 +1 1 +29 28 29 1 +1 1 +::: +} +} diff --git a/testing/data/labels.mae b/testing/data/labels.mae new file mode 100644 index 000000000..30280bd64 --- /dev/null +++ b/testing/data/labels.mae @@ -0,0 +1,101 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_id + s_m_entry_name + s_m_Source_Path + s_m_Source_File + i_m_Source_File_Index + i_m_ct_format + ::: + foo_e_chg + 1 + gc.1 + /tmp + gc.mae + 1 + 2 + m_atom[21] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_chain_name + i_m_color + r_m_charge1 + s_m_pdb_residue_name + s_m_pdb_atom_name + i_m_atomic_number + i_m_formal_charge + s_m_color_rgb + s_m_atom_name + i_m_secondary_structure + s_m_label_format + i_m_label_color + s_m_label_user_text + r_m_pdb_occupancy + r_m_pdb_tfactor + i_pdb_PDB_serial + ::: + 1 32 -1.195000 0.201000 -0.206000 1 D 38 0.29000 "GLY " " N " 7 1 3333FF N1 0 %EL%FC%XY0.1%C10.3%OC%BF%RT%RN%CH%PA%NU%UA:i_pdb_PDB_serial: 2 "" 0.75 18.5 1 + 2 3 0.230000 0.318000 -0.502000 1 D 137 -0.01000 "GLY " " CA " 6 0 33FF33 C2 0 %EL%FC%XY0.1%C10.3%OC%BF%RT%RN%CH%PA%NU%UA:i_pdb_PDB_serial: 2 "" 0.75 24.17 2 + 3 2 1.059000 -0.390000 0.542000 1 D 137 0.62000 "GLY " " C " 6 0 33FF33 C3 0 %EL%FC%XY0.1%C10.3%OC%BF%RT%RN%CH%PA%NU%UA:i_pdb_PDB_serial: 2 "" 0.75 11.07 3 + 4 15 0.545000 -0.975000 1.499000 1 D 74 -0.57000 "GLY " " O " 8 0 FF4C4C O4 0 %EL%FC%XY0.1%C10.3%OC%BF%RT%RN%CH%PA%NU%UA:i_pdb_PDB_serial: 2 "" 0.75 31.09 4 + 5 48 -1.720000 0.216000 -1.069000 1 D 104 0.16000 "GLY " " H2 " 1 0 E5E5E5 H5 0 %EL%FC%XY0.1%C10.3%OC%BF%RT%RN%CH%PA%NU%UA:i_pdb_PDB_serial: 2 "" 0.75 18.5 12 + 6 48 -1.369000 -0.668000 0.278000 1 D 104 0.16000 "GLY " " H3 " 1 0 E5E5E5 H6 0 %EL%FC%XY0.1%C10.3%OC%BF%RT%RN%CH%PA%NU%UA:i_pdb_PDB_serial: 2 "" 0.75 18.5 13 + 7 48 -1.483000 0.974000 0.376000 1 D 104 0.16000 "GLY " " H1 " 1 0 E5E5E5 H7 0 %EL%FC%XY0.1%C10.3%OC%BF%RT%RN%CH%PA%NU%UA:i_pdb_PDB_serial: 2 "" 0.75 18.5 14 + 8 48 0.499000 1.374000 -0.501000 1 D 104 0.09000 "GLY " " HA3" 1 0 E5E5E5 H8 0 %EL%FC%XY0.1%C10.3%OC%BF%RT%RN%CH%PA%NU%UA:i_pdb_PDB_serial: 2 "" 0.75 24.17 15 + 9 48 0.430000 -0.125000 -1.478000 1 D 104 0.09000 "GLY " " HA " 1 0 E5E5E5 H9 0 %EL%FC%XY0.1%C10.3%OC%BF%RT%RN%CH%PA%NU%UA:i_pdb_PDB_serial: 2 "" 0.75 24.17 16 + 10 25 2.345000 -0.383000 0.430000 2 D 38 -0.38000 "CYS " " N " 7 0 3333FF N10 0 %EL%FC%XY0.1%C10.3%OC%BF%RT%RN%CH%PA%NU%UA:i_pdb_PDB_serial: 2 "" 1 48.64 5 + 11 3 3.147000 -1.068000 1.440000 2 D 137 -0.16000 "CYS " " CA " 6 0 33FF33 C11 0 %EL%FC%XY0.1%C10.3%OC%BF%RT%RN%CH%PA%NU%UA:i_pdb_PDB_serial: 2 "" 1 41.94 6 + 12 2 4.621000 -0.946000 1.133000 2 D 137 0.75000 "CYS " " C " 6 0 33FF33 C12 0 %EL%FC%XY0.1%C10.3%OC%BF%RT%RN%CH%PA%NU%UA:i_pdb_PDB_serial: 2 "" 1 0.21 7 + 13 15 5.037000 -0.333000 0.139000 2 D 74 -0.80000 "CYS " " O " 8 0 FF4C4C O13 0 %EL%FC%XY0.1%C10.3%OC%BF%RT%RN%CH%PA%NU%UA:i_pdb_PDB_serial: 2 "" 1 3.55 8 + 14 3 2.682000 -2.534000 1.523000 2 D 137 -0.20000 "CYS " " CB " 6 0 33FF33 C14 0 %EL%FC%XY0.1%C10.3%OC%BF%RT%RN%CH%PA%NU%UA:i_pdb_PDB_serial: 2 "" 1 38.71 9 + 15 52 3.512000 -3.392000 2.881000 2 D 25 -0.31000 "CYS " " SG " 16 0 E5C53F S15 0 %EL%FC%XY0.1%C10.3%OC%BF%RT%RN%CH%PA%NU%UA:i_pdb_PDB_serial: 2 "" 1 18.13 10 + 16 18 5.566000 -1.556000 2.016000 2 D 74 -0.80000 "CYS " " OXT" 8 -1 FF4C4C O16 0 %EL%FC%XY0.1%C10.3%OC%BF%RT%RN%CH%PA%NU%UA:i_pdb_PDB_serial: 2 "" 1 0.21 11 + 17 48 3.002000 -0.602000 2.415000 2 D 104 0.14000 "CYS " " HA " 1 0 E5E5E5 H17 0 %EL%FC%XY0.1%C10.3%OC%BF%RT%RN%CH%PA%NU%UA:i_pdb_PDB_serial: 2 "" 1 41.94 17 + 18 48 2.933000 -3.034000 0.588000 2 D 104 0.14000 "CYS " " HB2" 1 0 E5E5E5 H18 0 %EL%FC%XY0.1%C10.3%OC%BF%RT%RN%CH%PA%NU%UA:i_pdb_PDB_serial: 2 "" 1 38.71 18 + 19 48 1.605000 -2.560000 1.688000 2 D 104 0.14000 "CYS " " HB3" 1 0 E5E5E5 H19 0 %EL%FC%XY0.1%C10.3%OC%BF%RT%RN%CH%PA%NU%UA:i_pdb_PDB_serial: 2 "" 1 38.71 19 + 20 48 3.830000 -4.636000 2.497000 2 D 104 0.21000 "CYS " " HG " 1 0 E5E5E5 H20 0 %EL%FC%XY0.1%C10.3%OC%BF%RT%RN%CH%PA%NU%UA:i_pdb_PDB_serial: 2 "" 1 18.13 20 + 21 48 2.790000 0.089000 -0.344000 2 D 104 0.27000 "CYS " " H " 1 0 E5E5E5 H21 0 %EL%FC%XY0.1%C10.3%OC%BF%RT%RN%CH%PA%NU%UA:i_pdb_PDB_serial: 2 "" 1 48.64 21 + ::: + } + m_bond[20] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 2 1 2 2 + 2 1 5 1 2 2 + 3 1 6 1 2 2 + 4 1 7 1 2 2 + 5 2 3 1 2 2 + 6 2 8 1 2 2 + 7 2 9 1 2 2 + 8 3 4 2 2 2 + 9 3 10 1 2 2 + 10 10 11 1 2 2 + 11 10 21 1 2 2 + 12 11 12 1 2 2 + 13 11 14 1 2 2 + 14 11 17 1 2 2 + 15 12 13 2 2 2 + 16 12 16 1 2 2 + 17 14 15 1 2 2 + 18 14 18 1 2 2 + 19 14 19 1 2 2 + 20 15 20 1 2 2 + ::: + } +} + diff --git a/testing/data/ligs3d.mmd b/testing/data/ligs3d.mmd new file mode 100644 index 000000000..a21709fab --- /dev/null +++ b/testing/data/ligs3d.mmd @@ -0,0 +1,347 @@ + 36 MFCD02681585 + 15 2 2 0 0 0 0 0 0 0 0 0 0 52.512001 32.181000 21.016001 0X 70 0.00000 0.00000 O + 2 1 2 3 1 20 1 0 0 0 0 0 0 53.172001 32.376999 20.020000 0X 2 0.00000 0.00000 C + 2 2 1 4 1 7 2 0 0 0 0 0 0 54.452000 31.715000 19.816999 0X 2 0.00000 0.00000 C + 25 3 1 5 1 12 1 0 0 0 0 0 0 54.730000 30.375999 20.024000 0X 43 0.00000 0.00000 N + 25 4 1 6 2 0 0 0 0 0 0 0 0 56.022999 30.042999 19.781000 0X 43 0.00000 0.00000 N + 2 5 2 7 1 8 1 0 0 0 0 0 0 56.595001 31.188999 19.374001 0X 2 0.00000 0.00000 C + 7 3 2 6 1 0 0 0 0 0 0 0 0 55.653999 32.249001 19.361000 0X 2 0.00000 0.00000 C + 3 6 1 9 1 10 1 11 1 0 0 0 0 58.057999 31.222000 18.990999 0X 2 0.00000 0.00000 C + 6 8 1 0 0 0 0 0 0 0 0 0 0 58.897999 30.212999 19.756001 0X 2 0.00000 0.00000 C + 6 8 1 0 0 0 0 0 0 0 0 0 0 58.195000 30.899000 17.476000 0X 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57.771 34.320 18.156 O.2 0.000 +167 O 52.562 30.875 21.194 O.2 0.000 +168 Cl 55.172 27.774 27.502 Cl 0.000 +@BOND +0 30 4 2 +1 4 5 1 +2 4 2 1 +3 5 6 ar +4 5 10 ar +5 6 7 ar +6 7 8 ar +7 8 9 ar +8 8 1 1 +9 9 10 ar +10 1 11 1 +11 11 31 2 +12 11 12 1 +13 12 13 1 +14 13 14 ar +15 13 18 ar +16 14 15 ar +17 15 16 ar +18 16 32 1 +19 16 17 ar +20 17 18 ar +21 2 19 1 +22 2 27 1 +23 19 20 1 +24 19 23 1 +25 20 21 1 +26 21 3 1 +27 3 22 1 +28 3 24 1 +29 22 23 1 +30 24 25 1 +31 25 26 1 +32 27 28 1 +33 27 29 1 +34 28 29 1 + +# created with PyMOL +@MOLECULE +MFCD02579135 +34 36 0 0 0 +PROTEIN +USER_CHARGES +@ATOM +169 N 54.449 28.324 23.357 N.ar 0.000 +170 N 54.280 30.391 20.561 N.ar 0.000 +171 N 55.605 28.759 21.270 N.ar 0.000 +172 N 56.176 29.836 19.178 N.2 0.000 +173 N 59.731 30.917 18.989 N.4 0.000 +174 N 52.555 29.757 23.766 N.ar 0.000 +175 C 53.389 28.682 24.197 C.ar 0.000 +176 C 55.361 27.240 23.765 C.3 0.000 +177 C 54.627 29.003 22.184 C.ar 0.000 +178 C 53.825 29.986 21.780 C.ar 0.000 +179 C 55.410 29.643 20.293 C.ar 0.000 +180 C 57.586 29.555 19.174 C.3 0.000 +181 C 58.400 30.745 19.734 C.3 0.000 +182 C 60.749 31.657 19.843 C.3 0.000 +183 C 61.544 30.721 20.681 C.3 0.000 +184 C 59.546 31.545 17.630 C.3 0.000 +185 C 58.923 32.954 17.756 C.3 0.000 +186 C 53.726 31.462 19.706 C.3 0.000 +187 C 54.237 32.852 20.136 C.3 0.000 +188 C 53.197 33.965 19.891 C.3 0.000 +189 C 51.457 34.136 18.236 C.ar 0.000 +190 C 50.971 33.508 17.094 C.ar 0.000 +191 C 49.631 33.678 16.697 C.ar 0.000 +192 C 48.779 34.447 17.448 C.ar 0.000 +193 C 46.549 35.359 17.724 C.3 0.000 +194 C 49.238 35.075 18.618 C.ar 0.000 +195 C 50.565 34.913 19.014 C.ar 0.000 +196 C 52.699 30.471 22.562 C.ar 0.000 +197 C 51.403 30.140 24.604 C.3 0.000 +198 O 53.165 28.144 25.261 O.2 0.000 +199 O 55.419 33.156 19.373 O.3 0.000 +200 O 52.811 33.928 18.512 O.3 0.000 +201 O 47.474 34.515 16.991 O.3 0.000 +202 O 51.977 31.385 22.223 O.2 0.000 +@BOND +0 30 7 2 +1 7 1 1 +2 7 6 1 +3 1 8 1 +4 1 9 1 +5 9 10 ar +6 9 3 ar +7 10 2 ar +8 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C 60.114 30.715 14.667 C.ar 0.000 +219 C 59.312 30.982 15.788 C.ar 0.000 +220 C 59.021 32.310 16.091 C.ar 0.000 +221 C 51.653 30.180 24.241 C.3 0.000 +222 C 50.236 29.969 23.696 C.3 0.000 +223 C 49.164 30.274 24.759 C.3 0.000 +224 C 49.360 31.674 25.367 C.3 0.000 +225 C 50.740 31.889 25.872 C.3 0.000 +226 C 51.826 31.604 24.849 C.3 0.000 +227 C 53.532 28.654 23.491 C.ar 0.000 +228 C 53.731 27.659 22.517 C.ar 0.000 +229 C 54.519 26.572 22.743 C.ar 0.000 +230 C 55.191 26.406 23.934 C.ar 0.000 +231 C 55.009 27.367 24.948 C.ar 0.000 +232 C 54.202 28.463 24.735 C.ar 0.000 +233 O 51.981 31.437 21.803 O.2 0.000 +234 O 57.658 34.906 19.352 O.2 0.000 +235 O 59.333 34.694 15.597 O.3 0.000 +236 O 58.220 32.558 17.223 O.3 0.000 +@BOND +0 31 4 2 +1 4 5 1 +2 4 3 1 +3 5 1 1 +4 1 6 1 +5 1 9 1 +6 6 7 1 +7 7 2 1 +8 2 8 1 +9 2 10 1 +10 8 9 1 +11 10 32 2 +12 10 11 1 +13 11 12 1 +14 11 34 1 +15 12 33 1 +16 33 13 1 +17 13 14 ar +18 13 18 ar +19 14 15 ar +20 15 16 ar +21 16 17 ar +22 17 18 ar +23 18 34 1 +24 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45.753 35.557 16.631 C.ar 0.000 +257 C 45.457 36.869 16.953 C.ar 0.000 +258 C 46.449 37.667 17.577 C.ar 0.000 +259 C 47.683 37.115 17.854 C.ar 0.000 +260 C 43.853 38.656 16.878 C.3 0.000 +261 C 54.930 31.941 19.421 C.ar 0.000 +262 C 54.912 30.559 19.547 C.ar 0.000 +263 C 56.086 29.858 19.340 C.ar 0.000 +264 C 57.288 30.556 19.042 C.ar 0.000 +265 C 57.292 31.935 18.966 C.ar 0.000 +266 C 56.105 32.653 19.150 C.ar 0.000 +267 O 51.485 32.190 22.831 O.2 0.000 +268 O 53.246 31.520 21.480 O.3 0.000 +269 O 44.141 37.294 16.625 O.3 0.000 +270 F 56.019 27.884 22.382 F 0.000 +271 F 55.847 26.733 24.212 F 0.000 +272 F 54.551 26.283 22.519 F 0.000 +@BOND +0 31 4 2 +1 4 5 1 +2 4 32 1 +3 5 6 ar +4 5 11 ar +5 6 7 ar +6 7 8 1 +7 7 9 ar +8 8 34 1 +9 8 35 1 +10 8 36 1 +11 9 10 ar +12 10 11 ar +13 32 1 1 +14 1 12 2 +15 12 13 1 +16 12 25 1 +17 13 2 1 +18 2 14 1 +19 2 17 1 +20 14 15 1 +21 15 3 1 +22 3 16 1 +23 3 18 1 +24 16 17 1 +25 18 19 ar +26 18 23 ar +27 19 20 ar +28 20 21 ar +29 21 22 ar +30 21 33 1 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0.000 +294 C 55.956 30.512 19.960 C.ar 0.000 +295 C 57.707 29.825 18.389 C.3 0.000 +296 C 58.184 30.234 17.002 C.3 0.000 +297 C 57.993 32.652 17.708 C.3 0.000 +298 C 57.548 32.166 19.113 C.3 0.000 +299 C 59.669 31.987 15.951 C.ar 0.000 +300 C 59.663 31.342 14.714 C.ar 0.000 +301 C 60.542 31.729 13.703 C.ar 0.000 +302 C 61.445 32.765 13.902 C.ar 0.000 +303 C 61.451 33.429 15.116 C.ar 0.000 +304 C 60.575 33.034 16.145 C.ar 0.000 +305 O 52.998 28.154 24.164 O.2 0.000 +306 O 52.186 31.874 21.554 O.2 0.000 +@BOND +0 33 7 2 +1 7 1 1 +2 7 2 1 +3 1 8 1 +4 1 9 1 +5 9 10 ar +6 9 4 ar +7 10 11 1 +8 10 3 ar +9 11 34 2 +10 11 2 1 +11 2 12 1 +12 3 13 1 +13 3 22 ar +14 13 14 1 +15 14 15 1 +16 15 16 1 +17 16 17 ar +18 16 21 ar +19 17 18 ar +20 18 19 ar +21 19 20 ar +22 20 21 ar +23 22 4 ar +24 22 5 1 +25 5 23 1 +26 5 26 1 +27 23 24 1 +28 24 6 1 +29 6 25 1 +30 6 27 1 +31 25 26 1 +32 27 28 ar +33 27 32 ar +34 28 29 ar +35 29 30 ar +36 30 31 ar +37 31 32 ar + +# created with PyMOL +@MOLECULE 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24.180 C.ar 0.000 +332 C 50.818 32.218 24.944 C.ar 0.000 +333 C 49.528 31.740 24.966 C.ar 0.000 +334 C 49.166 30.656 24.208 C.ar 0.000 +335 C 50.132 29.999 23.404 C.ar 0.000 +336 O 52.691 31.955 21.461 O.2 0.000 +337 O 58.178 33.405 17.063 O.2 0.000 +@BOND +0 30 4 2 +1 4 1 1 +2 4 18 1 +3 1 5 1 +4 5 6 ar +5 5 10 ar +6 6 7 ar +7 7 8 ar +8 8 9 ar +9 8 11 1 +10 9 10 ar +11 11 31 2 +12 11 2 1 +13 2 12 1 +14 12 13 1 +15 13 3 1 +16 3 14 1 +17 3 16 1 +18 14 15 1 +19 16 17 1 +20 18 19 1 +21 18 24 1 +22 19 20 1 +23 19 23 1 +24 20 21 1 +25 21 22 1 +26 22 23 1 +27 24 25 ar +28 24 29 ar +29 25 26 ar +30 26 27 ar +31 27 28 ar +32 28 29 ar + diff --git a/testing/data/ligs3d.pdb b/testing/data/ligs3d.pdb new file mode 100644 index 000000000..4d32d9060 --- /dev/null +++ b/testing/data/ligs3d.pdb @@ -0,0 +1,358 @@ +MODEL 1 +HETATM 1 O UNK 52.512 32.181 21.016 0.00 0.00 O +HETATM 2 C UNK 53.172 32.377 20.020 0.00 0.00 C +HETATM 3 C UNK 54.452 31.715 19.817 0.00 0.00 C +HETATM 4 N UNK 54.730 30.376 20.024 0.00 0.00 N +HETATM 5 N UNK 56.023 30.043 19.781 0.00 0.00 N +HETATM 6 C UNK 56.595 31.189 19.374 0.00 0.00 C +HETATM 7 C UNK 55.654 32.249 19.361 0.00 0.00 C +HETATM 8 C UNK 58.058 31.222 18.991 0.00 0.00 C +HETATM 9 C UNK 58.898 30.213 19.756 0.00 0.00 C +HETATM 10 C UNK 58.195 30.899 17.476 0.00 0.00 C +HETATM 11 C UNK 58.610 32.642 19.242 0.00 0.00 C +HETATM 12 C UNK 53.826 29.323 20.432 0.00 0.00 C +HETATM 13 C UNK 54.092 28.851 21.875 0.00 0.00 C +HETATM 14 C UNK 53.281 29.285 22.930 0.00 0.00 C +HETATM 15 C UNK 53.467 28.857 24.226 0.00 0.00 C +HETATM 16 C UNK 52.555 29.327 25.334 0.00 0.00 C +HETATM 17 C UNK 54.528 27.953 24.478 0.00 0.00 C +HETATM 18 C UNK 55.335 27.533 23.444 0.00 0.00 C +HETATM 19 C UNK 55.125 27.985 22.155 0.00 0.00 C +HETATM 20 N UNK 52.816 33.237 18.977 0.00 0.00 N +HETATM 21 C UNK 51.546 33.865 18.806 0.00 0.00 C +HETATM 22 C UNK 50.729 34.355 19.820 0.00 0.00 C +HETATM 23 C UNK 49.478 34.947 19.531 0.00 0.00 C +HETATM 24 C UNK 48.617 35.367 20.653 0.00 0.00 C +HETATM 25 O UNK 49.027 35.853 21.716 0.00 0.00 O +HETATM 26 O UNK 47.313 35.106 20.312 0.00 0.00 O +HETATM 27 C UNK 46.361 35.539 21.271 0.00 0.00 C +HETATM 28 C UNK 49.039 35.075 18.195 0.00 0.00 C +HETATM 29 C UNK 49.857 34.542 17.186 0.00 0.00 C +HETATM 30 C UNK 51.085 33.956 17.468 0.00 0.00 C +HETATM 31 N UNK 47.777 35.706 17.864 0.00 0.00 N +HETATM 32 C UNK 46.926 35.128 16.802 0.00 0.00 C +HETATM 33 C UNK 45.530 35.679 16.943 0.00 0.00 C +HETATM 34 O UNK 45.511 37.103 16.979 0.00 0.00 O +HETATM 35 C UNK 46.259 37.598 18.084 0.00 0.00 C +HETATM 36 C UNK 47.735 37.166 17.983 0.00 0.00 C +ENDMDL +MODEL 2 +HETATM 37 O UNK 52.617 31.383 20.612 0.00 0.00 O +HETATM 38 C UNK 53.218 30.563 21.313 0.00 0.00 C +HETATM 39 N UNK 52.879 30.253 22.622 0.00 0.00 N +HETATM 40 C UNK 53.583 29.230 23.359 0.00 0.00 C +HETATM 41 C UNK 54.610 28.518 22.747 0.00 0.00 C +HETATM 42 C UNK 55.276 27.521 23.455 0.00 0.00 C +HETATM 43 C UNK 54.901 27.187 24.747 0.00 0.00 C +HETATM 44 C UNK 53.895 27.917 25.361 0.00 0.00 C +HETATM 45 C UNK 53.222 28.952 24.683 0.00 0.00 C +HETATM 46 C UNK 52.108 29.687 25.391 0.00 0.00 C +HETATM 47 C UNK 51.921 31.057 24.783 0.00 0.00 C +HETATM 48 C UNK 51.796 30.931 23.259 0.00 0.00 C +HETATM 49 C UNK 54.993 28.844 21.358 0.00 0.00 C +HETATM 50 C UNK 54.353 29.787 20.687 0.00 0.00 C +HETATM 51 C UNK 54.724 30.183 19.277 0.00 0.00 C +HETATM 52 N UNK 55.868 31.211 19.159 0.00 0.00 N1+ +HETATM 53 C UNK 55.562 32.469 19.911 0.00 0.00 C +HETATM 54 C UNK 56.649 33.508 19.669 0.00 0.00 C +HETATM 55 N UNK 57.987 32.968 19.994 0.00 0.00 N +HETATM 56 C UNK 58.817 33.698 20.826 0.00 0.00 C +HETATM 57 O UNK 58.500 34.687 21.472 0.00 0.00 O +HETATM 58 C UNK 60.245 33.288 20.976 0.00 0.00 C +HETATM 59 C UNK 60.789 33.016 22.238 0.00 0.00 C +HETATM 60 C UNK 62.123 32.659 22.331 0.00 0.00 C +HETATM 61 C UNK 62.974 32.562 21.203 0.00 0.00 C +HETATM 62 C UNK 62.380 32.885 19.977 0.00 0.00 C +HETATM 63 C UNK 61.064 33.252 19.832 0.00 0.00 C +HETATM 64 C UNK 64.439 32.153 21.311 0.00 0.00 C +HETATM 65 C UNK 64.851 31.626 22.705 0.00 0.00 C +HETATM 66 C UNK 64.757 31.044 20.285 0.00 0.00 C +HETATM 67 C UNK 65.352 33.370 21.013 0.00 0.00 C +HETATM 68 C UNK 58.319 31.700 19.330 0.00 0.00 C +HETATM 69 C UNK 57.226 30.642 19.557 0.00 0.00 C +ENDMDL +MODEL 3 +HETATM 70 O UNK 64.233 30.520 20.358 0.00 0.00 O +HETATM 71 C UNK 64.054 31.556 21.006 0.00 0.00 C +HETATM 72 N UNK 64.998 31.972 21.967 0.00 0.00 N +HETATM 73 C UNK 66.351 31.438 21.906 0.00 0.00 C +HETATM 74 C UNK 66.794 30.887 23.262 0.00 0.00 C +HETATM 75 C UNK 66.605 31.863 24.392 0.00 0.00 C +HETATM 76 C UNK 66.999 31.273 25.738 0.00 0.00 C +HETATM 77 C UNK 65.185 32.381 24.398 0.00 0.00 C +HETATM 78 C UNK 64.722 32.940 23.048 0.00 0.00 C +HETATM 79 N UNK 62.968 32.356 20.843 0.00 0.00 N +HETATM 80 C UNK 61.732 32.078 20.173 0.00 0.00 C +HETATM 81 C UNK 61.023 33.122 19.599 0.00 0.00 C +HETATM 82 C UNK 59.825 32.933 18.951 0.00 0.00 C +HETATM 83 C UNK 59.273 31.624 18.854 0.00 0.00 C +HETATM 84 C UNK 59.986 30.586 19.427 0.00 0.00 C +HETATM 85 C UNK 61.179 30.784 20.091 0.00 0.00 C +HETATM 86 C UNK 57.957 31.405 18.142 0.00 0.00 C +HETATM 87 C UNK 56.821 31.045 19.087 0.00 0.00 C +HETATM 88 C UNK 56.648 29.742 19.553 0.00 0.00 C +HETATM 89 C UNK 55.608 29.438 20.448 0.00 0.00 C +HETATM 90 C UNK 54.740 30.417 20.870 0.00 0.00 C +HETATM 91 N UNK 53.720 30.032 21.791 0.00 0.00 N +HETATM 92 C UNK 52.562 30.694 22.144 0.00 0.00 C +HETATM 93 O UNK 52.195 31.695 21.565 0.00 0.00 O +HETATM 94 N UNK 51.839 30.145 23.208 0.00 0.00 N +HETATM 95 C UNK 50.403 30.438 23.338 0.00 0.00 C +HETATM 96 C UNK 50.050 30.989 24.722 0.00 0.00 C +HETATM 97 C UNK 50.542 30.036 25.836 0.00 0.00 C +HETATM 98 C UNK 50.228 30.616 27.191 0.00 0.00 C +HETATM 99 C UNK 52.045 29.759 25.660 0.00 0.00 C +HETATM 100 C UNK 52.381 29.256 24.256 0.00 0.00 C +HETATM 101 C UNK 54.888 31.727 20.436 0.00 0.00 C +HETATM 102 C UNK 55.944 32.037 19.545 0.00 0.00 C +ENDMDL +MODEL 4 +HETATM 103 O UNK 52.466 32.415 20.136 0.00 0.00 O +HETATM 104 C UNK 53.493 32.806 19.529 0.00 0.00 C +HETATM 105 N UNK 54.646 32.037 19.504 0.00 0.00 N +HETATM 106 C UNK 54.978 30.845 20.214 0.00 0.00 C +HETATM 107 C UNK 54.347 30.506 21.437 0.00 0.00 C +HETATM 108 C UNK 54.724 29.316 22.111 0.00 0.00 C +HETATM 109 C UNK 55.693 28.477 21.585 0.00 0.00 C +HETATM 110 C UNK 56.320 28.812 20.411 0.00 0.00 C +HETATM 111 C UNK 55.946 29.958 19.722 0.00 0.00 C +HETATM 112 C UNK 56.660 30.250 18.447 0.00 0.00 C +HETATM 113 O UNK 55.998 30.209 17.421 0.00 0.00 O +HETATM 114 N UNK 58.025 30.507 18.511 0.00 0.00 N +HETATM 115 C UNK 58.763 30.802 17.283 0.00 0.00 C +HETATM 116 C UNK 59.582 32.093 17.427 0.00 0.00 C +HETATM 117 C UNK 60.438 32.031 18.665 0.00 0.00 C +HETATM 118 C UNK 61.581 32.846 18.734 0.00 0.00 C +HETATM 119 C UNK 62.392 32.830 19.878 0.00 0.00 C +HETATM 120 C UNK 62.043 32.036 20.954 0.00 0.00 C +HETATM 121 C UNK 60.898 31.264 20.900 0.00 0.00 C +HETATM 122 C UNK 60.086 31.270 19.760 0.00 0.00 C +HETATM 123 C UNK 58.843 30.387 19.722 0.00 0.00 C +HETATM 124 N UNK 53.548 34.026 18.872 0.00 0.00 N +HETATM 125 C UNK 54.802 34.722 18.637 0.00 0.00 C +HETATM 126 C UNK 55.066 36.085 19.207 0.00 0.00 C +HETATM 127 C UNK 55.824 34.939 19.760 0.00 0.00 C +HETATM 128 C UNK 52.331 34.706 18.414 0.00 0.00 C +HETATM 129 C UNK 51.514 33.828 17.422 0.00 0.00 C +HETATM 130 C UNK 50.263 34.592 16.904 0.00 0.00 C +HETATM 131 N UNK 49.408 35.000 18.111 0.00 0.00 N1+ +HETATM 132 C UNK 48.105 35.653 17.690 0.00 0.00 C +HETATM 133 C UNK 47.042 34.610 17.399 0.00 0.00 C +HETATM 134 C UNK 45.904 35.212 16.571 0.00 0.00 C +HETATM 135 C UNK 50.190 35.910 19.032 0.00 0.00 C +HETATM 136 C UNK 51.428 35.208 19.567 0.00 0.00 C +ENDMDL +MODEL 5 +HETATM 137 O UNK 57.771 34.320 18.156 0.00 0.00 O +HETATM 138 C UNK 58.055 33.092 18.070 0.00 0.00 C +HETATM 139 C UNK 57.108 32.177 18.784 0.00 0.00 C +HETATM 140 C UNK 57.597 31.126 19.514 0.00 0.00 C +HETATM 141 C UNK 56.711 30.272 20.201 0.00 0.00 C +HETATM 142 C UNK 55.319 30.534 20.143 0.00 0.00 C +HETATM 143 C UNK 54.846 31.652 19.432 0.00 0.00 C +HETATM 144 C UNK 55.731 32.482 18.750 0.00 0.00 C +HETATM 145 N UNK 54.506 29.621 20.853 0.00 0.00 N +HETATM 146 C UNK 53.208 29.840 21.349 0.00 0.00 C +HETATM 147 O UNK 52.562 30.875 21.194 0.00 0.00 O +HETATM 148 C UNK 52.673 28.619 22.067 0.00 0.00 C +HETATM 149 C UNK 53.288 28.408 23.440 0.00 0.00 C +HETATM 150 C UNK 52.825 29.083 24.559 0.00 0.00 C +HETATM 151 C UNK 53.392 28.889 25.786 0.00 0.00 C +HETATM 152 C UNK 54.470 28.001 25.927 0.00 0.00 C +HETATM 153 Cl UNK 55.172 27.774 27.502 0.00 0.00 Cl +HETATM 154 C UNK 54.940 27.280 24.847 0.00 0.00 C +HETATM 155 C UNK 54.382 27.492 23.595 0.00 0.00 C +HETATM 156 N UNK 59.161 32.583 17.384 0.00 0.00 N +HETATM 157 C UNK 60.305 33.513 17.160 0.00 0.00 C +HETATM 158 C UNK 60.996 33.840 18.487 0.00 0.00 C +HETATM 159 C UNK 61.966 32.756 18.951 0.00 0.00 C +HETATM 160 N UNK 63.021 32.524 17.887 0.00 0.00 N1+ +HETATM 161 C UNK 62.368 32.106 16.558 0.00 0.00 C +HETATM 162 C UNK 61.340 33.134 16.110 0.00 0.00 C +HETATM 163 C UNK 64.086 31.538 18.353 0.00 0.00 C +HETATM 164 C UNK 65.238 32.238 19.059 0.00 0.00 C +HETATM 165 C UNK 66.130 31.251 19.785 0.00 0.00 C +HETATM 166 C UNK 59.274 31.201 17.004 0.00 0.00 C +HETATM 167 C UNK 58.081 30.372 16.479 0.00 0.00 C +HETATM 168 C UNK 59.212 30.715 15.560 0.00 0.00 C +ENDMDL +MODEL 6 +HETATM 169 O UNK 53.165 28.144 25.261 0.00 0.00 O +HETATM 170 C UNK 53.389 28.682 24.197 0.00 0.00 C +HETATM 171 N UNK 54.449 28.324 23.357 0.00 0.00 N +HETATM 172 C UNK 55.361 27.240 23.765 0.00 0.00 C +HETATM 173 C UNK 54.627 29.003 22.184 0.00 0.00 C +HETATM 174 C UNK 53.825 29.986 21.780 0.00 0.00 C +HETATM 175 N UNK 54.280 30.391 20.561 0.00 0.00 N +HETATM 176 C UNK 55.410 29.643 20.293 0.00 0.00 C +HETATM 177 N UNK 55.605 28.759 21.270 0.00 0.00 N +HETATM 178 N UNK 56.176 29.836 19.178 0.00 0.00 N +HETATM 179 C UNK 57.586 29.555 19.174 0.00 0.00 C +HETATM 180 C UNK 58.400 30.745 19.734 0.00 0.00 C +HETATM 181 N UNK 59.731 30.917 18.989 0.00 0.00 N1+ +HETATM 182 C UNK 60.749 31.657 19.843 0.00 0.00 C +HETATM 183 C UNK 61.544 30.721 20.681 0.00 0.00 C +HETATM 184 C UNK 59.546 31.545 17.630 0.00 0.00 C +HETATM 185 C UNK 58.923 32.954 17.756 0.00 0.00 C +HETATM 186 C UNK 53.726 31.462 19.706 0.00 0.00 C +HETATM 187 C UNK 54.237 32.852 20.136 0.00 0.00 C +HETATM 188 O UNK 55.419 33.156 19.373 0.00 0.00 O +HETATM 189 C UNK 53.197 33.965 19.891 0.00 0.00 C +HETATM 190 O UNK 52.811 33.928 18.512 0.00 0.00 O +HETATM 191 C UNK 51.457 34.136 18.236 0.00 0.00 C +HETATM 192 C UNK 50.971 33.508 17.094 0.00 0.00 C +HETATM 193 C UNK 49.631 33.678 16.697 0.00 0.00 C +HETATM 194 C UNK 48.779 34.447 17.448 0.00 0.00 C +HETATM 195 O UNK 47.474 34.515 16.991 0.00 0.00 O +HETATM 196 C UNK 46.549 35.359 17.724 0.00 0.00 C +HETATM 197 C UNK 49.238 35.075 18.618 0.00 0.00 C +HETATM 198 C UNK 50.565 34.913 19.014 0.00 0.00 C +HETATM 199 C UNK 52.699 30.471 22.562 0.00 0.00 C +HETATM 200 O UNK 51.977 31.385 22.223 0.00 0.00 O +HETATM 201 N UNK 52.555 29.757 23.766 0.00 0.00 N +HETATM 202 C UNK 51.403 30.140 24.604 0.00 0.00 C +ENDMDL +MODEL 7 +HETATM 203 O UNK 51.981 31.437 21.803 0.00 0.00 O +HETATM 204 C UNK 52.763 30.550 22.079 0.00 0.00 C +HETATM 205 C UNK 53.944 30.292 21.116 0.00 0.00 C +HETATM 206 N UNK 54.262 31.510 20.265 0.00 0.00 N1+ +HETATM 207 C UNK 55.047 31.163 19.037 0.00 0.00 C +HETATM 208 C UNK 55.321 32.362 18.164 0.00 0.00 C +HETATM 209 N UNK 55.934 33.458 18.937 0.00 0.00 N +HETATM 210 C UNK 55.188 33.811 20.149 0.00 0.00 C +HETATM 211 C UNK 54.957 32.625 21.063 0.00 0.00 C +HETATM 212 C UNK 57.094 34.167 18.599 0.00 0.00 C +HETATM 213 O UNK 57.658 34.906 19.352 0.00 0.00 O +HETATM 214 C UNK 57.689 33.900 17.199 0.00 0.00 C +HETATM 215 C UNK 58.821 34.871 16.933 0.00 0.00 C +HETATM 216 O UNK 59.333 34.694 15.597 0.00 0.00 O +HETATM 217 C UNK 59.532 33.366 15.295 0.00 0.00 C +HETATM 218 C UNK 60.298 33.054 14.194 0.00 0.00 C +HETATM 219 C UNK 60.596 31.737 13.876 0.00 0.00 C +HETATM 220 C UNK 60.114 30.715 14.667 0.00 0.00 C +HETATM 221 C UNK 59.312 30.982 15.788 0.00 0.00 C +HETATM 222 C UNK 59.021 32.310 16.091 0.00 0.00 C +HETATM 223 O UNK 58.220 32.558 17.223 0.00 0.00 O +HETATM 224 N UNK 52.686 29.774 23.270 0.00 0.00 N +HETATM 225 C UNK 51.653 30.180 24.241 0.00 0.00 C +HETATM 226 C UNK 50.236 29.969 23.696 0.00 0.00 C +HETATM 227 C UNK 49.164 30.274 24.759 0.00 0.00 C +HETATM 228 C UNK 49.360 31.674 25.367 0.00 0.00 C +HETATM 229 C UNK 50.740 31.889 25.872 0.00 0.00 C +HETATM 230 C UNK 51.826 31.604 24.849 0.00 0.00 C +HETATM 231 C UNK 53.532 28.654 23.491 0.00 0.00 C +HETATM 232 C UNK 53.731 27.659 22.517 0.00 0.00 C +HETATM 233 C UNK 54.519 26.572 22.743 0.00 0.00 C +HETATM 234 C UNK 55.191 26.406 23.934 0.00 0.00 C +HETATM 235 C UNK 55.009 27.367 24.948 0.00 0.00 C +HETATM 236 C UNK 54.202 28.463 24.735 0.00 0.00 C +ENDMDL +MODEL 8 +HETATM 237 O UNK 51.485 32.190 22.831 0.00 0.00 O +HETATM 238 C UNK 52.412 31.451 22.587 0.00 0.00 C +HETATM 239 C UNK 52.806 30.312 23.480 0.00 0.00 C +HETATM 240 C UNK 53.727 29.353 23.010 0.00 0.00 C +HETATM 241 C UNK 54.094 28.294 23.762 0.00 0.00 C +HETATM 242 C UNK 55.109 27.293 23.231 0.00 0.00 C +HETATM 243 F UNK 56.019 27.884 22.382 0.00 0.00 F +HETATM 244 F UNK 55.847 26.733 24.212 0.00 0.00 F +HETATM 245 F UNK 54.551 26.283 22.519 0.00 0.00 F +HETATM 246 C UNK 53.617 28.189 25.085 0.00 0.00 C +HETATM 247 C UNK 52.735 29.113 25.590 0.00 0.00 C +HETATM 248 C UNK 52.322 30.201 24.800 0.00 0.00 C +HETATM 249 O UNK 53.246 31.520 21.480 0.00 0.00 O +HETATM 250 N UNK 52.873 32.572 20.651 0.00 0.00 N +HETATM 251 C UNK 53.664 32.737 19.648 0.00 0.00 C +HETATM 252 C UNK 53.327 33.804 18.630 0.00 0.00 C +HETATM 253 N UNK 51.807 34.012 18.496 0.00 0.00 N1+ +HETATM 254 C UNK 51.385 34.106 17.038 0.00 0.00 C +HETATM 255 C UNK 49.870 34.164 16.928 0.00 0.00 C +HETATM 256 N UNK 49.296 35.244 17.801 0.00 0.00 N +HETATM 257 C UNK 49.764 35.263 19.191 0.00 0.00 C +HETATM 258 C UNK 51.290 35.206 19.257 0.00 0.00 C +HETATM 259 C UNK 48.012 35.785 17.512 0.00 0.00 C +HETATM 260 C UNK 46.994 35.050 16.909 0.00 0.00 C +HETATM 261 C UNK 45.753 35.557 16.631 0.00 0.00 C +HETATM 262 C UNK 45.457 36.869 16.953 0.00 0.00 C +HETATM 263 C UNK 46.449 37.667 17.577 0.00 0.00 C +HETATM 264 C UNK 47.683 37.115 17.854 0.00 0.00 C +HETATM 265 O UNK 44.141 37.294 16.625 0.00 0.00 O +HETATM 266 C UNK 43.853 38.656 16.878 0.00 0.00 C +HETATM 267 C UNK 54.930 31.941 19.421 0.00 0.00 C +HETATM 268 C UNK 54.912 30.559 19.547 0.00 0.00 C +HETATM 269 C UNK 56.086 29.858 19.340 0.00 0.00 C +HETATM 270 C UNK 57.288 30.556 19.042 0.00 0.00 C +HETATM 271 C UNK 57.292 31.935 18.966 0.00 0.00 C +HETATM 272 C UNK 56.105 32.653 19.150 0.00 0.00 C +ENDMDL +MODEL 9 +HETATM 273 O UNK 52.998 28.154 24.164 0.00 0.00 O +HETATM 274 C UNK 53.348 28.904 23.239 0.00 0.00 C +HETATM 275 N UNK 54.557 28.715 22.588 0.00 0.00 N +HETATM 276 C UNK 55.472 27.589 22.938 0.00 0.00 C +HETATM 277 C UNK 54.893 29.558 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18.101601 +C 61.280399 32.084801 20.045200 +C 61.312302 30.756500 20.816000 +C 52.484402 29.814600 22.527599 +C 53.630100 29.177799 23.342300 +C 53.212200 28.703300 24.712700 +C 54.300598 27.740900 25.157200 +C 54.924400 27.218000 23.895800 +C 54.196098 27.902100 22.752800 +C 51.445301 30.471500 23.390200 +C 51.769100 31.595301 24.180201 +C 50.818001 32.217899 24.943899 +C 49.527599 31.740499 24.966200 +C 49.165798 30.655600 24.208401 +C 50.131901 29.998800 23.403799 diff --git a/testing/data/mapaligned.dx b/testing/data/mapaligned.dx new file mode 100644 index 000000000..ed14d4eb9 --- /dev/null +++ b/testing/data/mapaligned.dx @@ -0,0 +1,9 @@ +# dx file with non-zero origin and axis-aligned deltas +object 1 class gridpositions counts 2 2 2 +origin 1 2 3 +delta 4 0 0 +delta 0 5 0 +delta 0 0 6 +object 3 class array type double rank 0 items 8 data follows +1 3.4 3.4 5.1 +1 2.3 6 9.1 diff --git a/testing/data/mapnumeric.dx b/testing/data/mapnumeric.dx new file mode 100644 index 000000000..80571dafa --- /dev/null +++ b/testing/data/mapnumeric.dx @@ -0,0 +1,10 @@ +# dx file with non-zero origin and axis-aligned deltas +# no "origin" and "delta" keys +object 1 class gridpositions counts 2 2 2 +1 2 3 +4 0 0 +0 5 0 +0 0 6 +object 3 class array type double rank 0 items 8 data follows +1 3.4 3.4 5.1 +1 2.3 6 9.1 diff --git a/testing/data/mapskewed.dx b/testing/data/mapskewed.dx new file mode 100644 index 000000000..e79fff916 --- /dev/null +++ b/testing/data/mapskewed.dx @@ -0,0 +1,11 @@ +# dx file with non-zero origin and skewed delta matrix +object 1 class gridpositions counts 2 2 2 + +origin 1 2 3 +delta 4 0 0 +delta 0 5 0 +delta 0 2 4 +# random comment +object 3 class array type float rank 0 items 8 data follows +1 3.4 3.4 5.1 +1 2.3 6 9.1 diff --git a/testing/data/mmtf/empty-all0.mmtf b/testing/data/mmtf/empty-all0.mmtf new file mode 100644 index 000000000..6f46e14dc Binary files /dev/null and b/testing/data/mmtf/empty-all0.mmtf differ diff --git a/testing/data/mmtf/empty-mmtfVersion99999999.mmtf b/testing/data/mmtf/empty-mmtfVersion99999999.mmtf new file mode 100644 index 000000000..e055c28ec --- /dev/null +++ b/testing/data/mmtf/empty-mmtfVersion99999999.mmtf @@ -0,0 +1 @@ +«mmtfVersionª99999999.0 \ No newline at end of file diff --git a/testing/data/mmtf/empty-numChains1.mmtf.gz b/testing/data/mmtf/empty-numChains1.mmtf.gz new file mode 100644 index 000000000..1dbef5068 Binary files /dev/null and b/testing/data/mmtf/empty-numChains1.mmtf.gz differ diff --git a/testing/data/mmtf/empty-numModels1.mmtf.gz b/testing/data/mmtf/empty-numModels1.mmtf.gz new file mode 100644 index 000000000..82dbe1ef9 Binary files /dev/null and b/testing/data/mmtf/empty-numModels1.mmtf.gz differ diff --git a/testing/data/mmtf/missing-optional-grouptype-fields.mmtf.gz b/testing/data/mmtf/missing-optional-grouptype-fields.mmtf.gz new file mode 100644 index 000000000..bfd5e2ea5 Binary files /dev/null and b/testing/data/mmtf/missing-optional-grouptype-fields.mmtf.gz differ diff --git a/testing/data/multimae.maegz b/testing/data/multimae.maegz new file mode 100644 index 000000000..037acd782 Binary files /dev/null and b/testing/data/multimae.maegz differ diff --git a/testing/data/pbc.mae b/testing/data/pbc.mae new file mode 100644 index 000000000..271430093 --- /dev/null +++ b/testing/data/pbc.mae @@ -0,0 +1,46 @@ +{ s_m_m2io_version ::: 2.0.0 } +f_m_ct { + r_chorus_box_ax + r_chorus_box_ay + r_chorus_box_az + r_chorus_box_bx + r_chorus_box_by + r_chorus_box_bz + r_chorus_box_cx + r_chorus_box_cy + r_chorus_box_cz + ::: + 3.84 + 0 + 0 + 1.91999999999977 + 3.32553755053238 + 0 + 1.91999999999977 + 1.10851251684404 + 3.13534687076262 + m_atom[2] { + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_atomic_number + i_m_representation + s_m_color_rgb + s_m_atom_name + ::: + 1 60 0.000000 0.000000 0.000000 14 3 FF0000 Sia + 2 60 1.920000 1.108513 0.783837 14 3 FFFF00 Si2 + ::: + } + m_bond[1] { + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 2 1 3 3 + ::: + } +} diff --git a/testing/data/pdb.mirror/data/structures/divided/pdb/aq/pdb1aq5.ent.gz b/testing/data/pdb.mirror/data/structures/divided/pdb/aq/pdb1aq5.ent.gz new file mode 100644 index 000000000..590fcf03c Binary files /dev/null and b/testing/data/pdb.mirror/data/structures/divided/pdb/aq/pdb1aq5.ent.gz differ diff --git a/testing/data/pdb.mirror/data/structures/divided/pdb/av/pdb1avy.ent.gz b/testing/data/pdb.mirror/data/structures/divided/pdb/av/pdb1avy.ent.gz new file mode 100644 index 000000000..6777826bf Binary files /dev/null and b/testing/data/pdb.mirror/data/structures/divided/pdb/av/pdb1avy.ent.gz differ diff --git a/testing/data/phase/1M7Q_hypo.xvol b/testing/data/phase/1M7Q_hypo.xvol new file mode 100644 index 000000000..3d2cccb93 --- /dev/null +++ b/testing/data/phase/1M7Q_hypo.xvol @@ -0,0 +1,131 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_table { + ::: + m_column[5] { + s_m_data_name + s_m_column_name + i_m_width + b_m_visible + s_m_print_format + b_m_editable + ::: + 1 r_m_phase_radius Radius 8 1 "%.3lf" 1 + 2 r_m_phase_x X 8 1 "%.3lf" 1 + 3 r_m_phase_y Y 8 1 "%.3lf" 1 + 4 r_m_phase_z Z 8 1 "%.3lf" 1 + 5 b_m_selected selected 10 0 "" 0 + ::: + } + m_row[46] { + r_m_phase_radius + r_m_phase_x + r_m_phase_y + r_m_phase_z + b_m_selected + ::: + 1 1.500 47.563 25.601 24.131 0 + 2 1.720 37.593 30.631 25.338 0 + 3 1.500 36.479 30.696 25.849 0 + 4 1.700 39.700 27.248 28.880 0 + 5 1.550 34.498 32.014 27.379 0 + 6 1.720 39.323 38.173 31.965 0 + 7 1.550 39.933 38.531 33.086 0 + 8 1.720 53.482 33.488 36.391 0 + 9 1.500 54.344 31.443 34.599 0 + 10 1.550 42.878 28.104 36.790 0 + 11 1.200 45.726 35.001 23.741 0 + 12 1.200 41.779 24.072 28.580 0 + 13 1.200 43.228 23.055 28.396 0 + 14 1.200 41.489 26.052 26.900 0 + 15 1.200 41.656 31.667 24.474 0 + 16 1.200 42.595 29.602 26.086 0 + 17 1.100 40.658 38.291 29.304 0 + 18 1.200 42.117 37.202 26.938 0 + 19 1.100 40.781 36.144 25.564 0 + 20 1.200 38.354 28.723 26.940 0 + 21 1.200 40.095 28.903 26.618 0 + 22 1.200 40.415 26.854 28.158 0 + 23 1.200 40.242 25.954 30.387 0 + 24 1.200 34.395 31.400 35.470 0 + 25 1.200 35.800 28.743 35.745 0 + 26 1.200 36.848 30.546 36.945 0 + 27 1.200 41.655 32.834 37.948 0 + 28 1.200 38.785 32.043 37.713 0 + 29 1.200 41.428 35.574 36.622 0 + 30 1.200 35.255 35.441 34.517 0 + 31 1.100 35.342 31.690 26.929 0 + 32 1.200 33.622 32.889 29.071 0 + 33 1.100 34.275 34.881 29.698 0 + 34 1.000 38.417 35.719 34.654 0 + 35 1.100 39.672 38.102 33.962 0 + 36 1.200 54.255 36.113 33.261 0 + 37 1.200 53.739 37.344 32.085 0 + 38 1.200 52.004 31.298 35.940 0 + 39 1.200 51.660 27.451 34.238 0 + 40 1.200 47.730 28.491 36.755 0 + 41 1.100 50.609 36.549 36.767 0 + 42 1.200 42.574 30.439 37.890 0 + 43 1.200 42.317 26.586 35.484 0 + 44 1.200 44.739 26.320 37.036 0 + 45 1.200 43.885 24.917 36.352 0 + 46 1.200 43.025 23.773 32.321 0 + ::: + } + m_exists[46] { + s_m_exists + ::: + 1 11111 + 2 11111 + 3 11111 + 4 11111 + 5 11111 + 6 11111 + 7 11111 + 8 11111 + 9 11111 + 10 11111 + 11 11111 + 12 11111 + 13 11111 + 14 11111 + 15 11111 + 16 11111 + 17 11111 + 18 11111 + 19 11111 + 20 11111 + 21 11111 + 22 11111 + 23 11111 + 24 11111 + 25 11111 + 26 11111 + 27 11111 + 28 11111 + 29 11111 + 30 11111 + 31 11111 + 32 11111 + 33 11111 + 34 11111 + 35 11111 + 36 11111 + 37 11111 + 38 11111 + 39 11111 + 40 11111 + 41 11111 + 42 11111 + 43 11111 + 44 11111 + 45 11111 + 46 11111 + ::: + } +} + diff --git a/testing/data/phase/ADHHRR_1_trans.phypo b/testing/data/phase/ADHHRR_1_trans.phypo new file mode 100755 index 000000000..b93929107 Binary files /dev/null and b/testing/data/phase/ADHHRR_1_trans.phypo differ diff --git a/testing/data/phase/ALL.xyz b/testing/data/phase/ALL.xyz new file mode 100644 index 000000000..9e78e5132 --- /dev/null +++ b/testing/data/phase/ALL.xyz @@ -0,0 +1,27 @@ +0 A 7.3645 3.7516 0.7068 +1 A 4.3139 -1.2189 -0.1820 +2 A 5.2639 0.5440 -1.6812 +3 A 6.2688 2.8891 0.4151 +4 D 5.8789 -0.0852 1.5417 +5 H -3.2179 2.5100 1.0222 +6 H 8.5061 0.6898 2.3940 +7 H 9.5364 3.6776 1.9124 +8 H -1.0618 3.3932 2.5364 +9 R 7.2563 2.6308 1.0392 +10 R 2.0745 2.1022 0.0285 +11 R 0.8803 0.3727 1.2862 +12 Q 7.5062 5.4664 0.1784 +13 Q 5.8044 -2.1817 -0.4845 +14 Q 3.8111 -1.4139 1.5353 +15 Q 2.9958 -1.7968 -1.2631 +16 Q 6.6899 -0.5321 -1.9014 +17 Q 4.1372 0.3399 -3.0701 +18 Q 5.8111 2.2568 -1.5984 +19 Q 4.7863 3.2947 -0.5218 +20 Q 6.3566 -1.4175 2.6538 +21 Q 8.0775 2.1102 -0.4756 +22 Q 6.4351 3.1513 2.5540 +23 Q 1.2630 1.5322 -1.4736 +24 Q 2.8860 2.6722 1.5307 +25 Q 1.6858 0.8720 2.8164 +26 Q 0.0747 -0.1266 -0.2441 diff --git a/testing/data/phase/hypothesis.xyz b/testing/data/phase/hypothesis.xyz new file mode 100644 index 000000000..3d0561331 --- /dev/null +++ b/testing/data/phase/hypothesis.xyz @@ -0,0 +1,12 @@ +0 A 7.3645 3.7516 0.7068 +1 A 4.3139 -1.2189 -0.1820 +2 A 5.2639 0.5440 -1.6812 +3 A 6.2688 2.8891 0.4151 +4 D 5.8789 -0.0852 1.5417 +5 H -3.2179 2.5100 1.0222 +6 H 8.5061 0.6898 2.3940 +7 H 9.5364 3.6776 1.9124 +8 H -1.0618 3.3932 2.5364 +9 R 7.2563 2.6308 1.0392 +10 R 2.0745 2.1022 0.0285 +11 R 0.8803 0.3727 1.2862 diff --git a/testing/data/pqr/1000-chain-whitespace.pqr b/testing/data/pqr/1000-chain-whitespace.pqr new file mode 100644 index 000000000..608c242e4 --- /dev/null +++ b/testing/data/pqr/1000-chain-whitespace.pqr @@ -0,0 +1,46 @@ +REMARK 1 PQR file generated by PDB2PQR (Version @PDB2PQR_VERSION@) +REMARK 1 +REMARK 1 Command line used to generate this file: +REMARK 1 --ff=AMBER --chain --whitespace 1000.pdb 1000-chain-whitespace.pqr +REMARK 1 +REMARK 1 Forcefield Used: AMBER +REMARK 1 +REMARK 5 +REMARK 6 Total charge on this protein: -1.0000 e +REMARK 6 +ATOM 1 N ALA A 1 1999.323 2998.770 -900.490 0.1414 1.8240 +ATOM 2 CA ALA A 1 1999.999 3000.064 -900.490 0.0962 1.9080 +ATOM 3 C ALA A 1 2001.499 2999.890 -900.490 0.6163 1.9080 +ATOM 4 O ALA A 1 2002.030 2998.773 -900.502 -0.5722 1.6612 +ATOM 5 CB ALA A 1 1999.491 3000.856 -899.273 -0.0597 1.9080 +ATOM 6 H2 ALA A 1 1998.747 2998.689 -901.307 0.1997 0.6000 +ATOM 7 H3 ALA A 1 2000.003 2998.033 -900.491 0.1997 0.6000 +ATOM 8 H ALA A 1 1998.749 2998.688 -899.672 0.1997 0.6000 +ATOM 9 HA ALA A 1 1999.728 3000.568 -901.321 0.0889 1.1000 +ATOM 10 HB1 ALA A 1 1998.629 3001.298 -899.508 0.0300 1.4870 +ATOM 11 HB3 ALA A 1 1999.352 3000.229 -898.511 0.0300 1.4870 +ATOM 12 HB2 ALA A 1 2000.168 3001.544 -899.026 0.0300 1.4870 +ATOM 13 N CYS A 2 2002.250 3000.938 -900.479 -0.4157 1.8240 +ATOM 14 CA CYS A 2 2003.701 3000.771 -900.479 0.0213 1.9080 +ATOM 15 C CYS A 2 2004.400 3002.111 -900.464 0.5973 1.9080 +ATOM 16 O CYS A 2 2003.772 3003.179 -900.453 -0.5679 1.6612 +ATOM 17 CB CYS A 2 2004.095 2999.915 -901.697 -0.1231 1.9080 +ATOM 18 SG CYS A 2 2005.858 2999.519 -901.657 -0.3119 2.0000 +ATOM 19 H CYS A 2 2001.784 3001.852 -900.471 0.2719 0.6000 +ATOM 20 HA CYS A 2 2003.957 3000.269 -899.644 0.1124 1.3870 +ATOM 21 HB3 CYS A 2 2003.910 3000.435 -902.509 0.1112 1.3870 +ATOM 22 HB2 CYS A 2 2003.586 2999.078 -901.661 0.1112 1.3870 +ATOM 23 HG CYS A 2 2006.366 3000.298 -901.289 0.1933 0.6000 +ATOM 24 N ASP A 3 2005.689 3002.143 -900.462 -0.5192 1.8240 +ATOM 25 CA ASP A 3 2006.365 3003.437 -900.448 -0.1817 1.9080 +ATOM 26 C ASP A 3 2007.865 3003.265 -900.448 0.7256 1.9080 +ATOM 27 O ASP A 3 2008.398 3002.145 -900.459 -0.7887 1.6612 +ATOM 28 CB ASP A 3 2005.902 3004.281 -899.227 -0.0677 1.9080 +ATOM 29 CG ASP A 3 2006.492 3005.697 -899.142 0.8851 1.9080 +ATOM 30 OD1 ASP A 3 2006.667 3006.347 -900.193 -0.8162 1.6612 +ATOM 31 OD2 ASP A 3 2006.821 3006.140 -898.022 -0.8162 1.6612 +ATOM 32 OXT ASP A 3 2008.765 3004.122 -900.438 -0.7887 1.6612 +ATOM 33 H ASP A 3 2006.183 3001.244 -900.470 0.3055 0.6000 +ATOM 34 HA ASP A 3 2006.116 3003.909 -901.304 0.1046 1.3870 +ATOM 35 HB3 ASP A 3 2006.159 3003.780 -898.400 -0.0212 1.4870 +ATOM 36 HB2 ASP A 3 2004.905 3004.355 -899.274 -0.0212 1.4870 diff --git a/testing/data/pqr/1000-chain.pqr b/testing/data/pqr/1000-chain.pqr new file mode 100644 index 000000000..0cfeca9d2 --- /dev/null +++ b/testing/data/pqr/1000-chain.pqr @@ -0,0 +1,48 @@ +REMARK 1 PQR file generated by PDB2PQR (Version @PDB2PQR_VERSION@) +REMARK 1 +REMARK 1 Command line used to generate this file: +REMARK 1 --ff=AMBER --chain 1000.pdb 1000-chain.pqr +REMARK 1 +REMARK 1 Forcefield Used: AMBER +REMARK 1 +REMARK 5 +REMARK 6 Total charge on this protein: -1.0000 e +REMARK 6 +ATOM 1 N ALA A 1 1999.3232998.770-900.490 0.1414 1.8240 +ATOM 2 CA ALA A 1 1999.9993000.064-900.490 0.0962 1.9080 +ATOM 3 C ALA A 1 2001.4992999.890-900.490 0.6163 1.9080 +ATOM 4 O ALA A 1 2002.0302998.773-900.502 -0.5722 1.6612 +ATOM 5 CB ALA A 1 1999.4913000.856-899.273 -0.0597 1.9080 +ATOM 6 H2 ALA A 1 1998.7472998.689-901.307 0.1997 0.6000 +ATOM 7 H3 ALA A 1 2000.0032998.033-900.491 0.1997 0.6000 +ATOM 8 H ALA A 1 1998.7492998.688-899.672 0.1997 0.6000 +ATOM 9 HA ALA A 1 1999.7283000.568-901.321 0.0889 1.1000 +ATOM 10 HB1 ALA A 1 1998.6293001.298-899.508 0.0300 1.4870 +ATOM 11 HB3 ALA A 1 1999.3523000.229-898.511 0.0300 1.4870 +ATOM 12 HB2 ALA A 1 2000.1683001.544-899.026 0.0300 1.4870 +ATOM 13 N CYS A 2 2002.2503000.938-900.479 -0.4157 1.8240 +ATOM 14 CA CYS A 2 2003.7013000.771-900.479 0.0213 1.9080 +ATOM 15 C CYS A 2 2004.4003002.111-900.464 0.5973 1.9080 +ATOM 16 O CYS A 2 2003.7723003.179-900.453 -0.5679 1.6612 +ATOM 17 CB CYS A 2 2004.0952999.915-901.697 -0.1231 1.9080 +ATOM 18 SG CYS A 2 2005.8582999.519-901.657 -0.3119 2.0000 +ATOM 19 H CYS A 2 2001.7843001.852-900.471 0.2719 0.6000 +ATOM 20 HA CYS A 2 2003.9573000.269-899.644 0.1124 1.3870 +ATOM 21 HB3 CYS A 2 2003.9103000.435-902.509 0.1112 1.3870 +ATOM 22 HB2 CYS A 2 2003.5862999.078-901.661 0.1112 1.3870 +ATOM 23 HG CYS A 2 2006.3663000.298-901.289 0.1933 0.6000 +ATOM 24 N ASP A 3 2005.6893002.143-900.462 -0.5192 1.8240 +ATOM 25 CA ASP A 3 2006.3653003.437-900.448 -0.1817 1.9080 +ATOM 26 C ASP A 3 2007.8653003.265-900.448 0.7256 1.9080 +ATOM 27 O ASP A 3 2008.3983002.145-900.459 -0.7887 1.6612 +ATOM 28 CB ASP A 3 2005.9023004.281-899.227 -0.0677 1.9080 +ATOM 29 CG ASP A 3 2006.4923005.697-899.142 0.8851 1.9080 +ATOM 30 OD1 ASP A 3 2006.6673006.347-900.193 -0.8162 1.6612 +ATOM 31 OD2 ASP A 3 2006.8213006.140-898.022 -0.8162 1.6612 +ATOM 32 OXT ASP A 3 2008.7653004.122-900.438 -0.7887 1.6612 +ATOM 33 H ASP A 3 2006.1833001.244-900.470 0.3055 0.6000 +ATOM 34 HA ASP A 3 2006.1163003.909-901.304 0.1046 1.3870 +ATOM 35 HB3 ASP A 3 2006.1593003.780-898.400 -0.0212 1.4870 +ATOM 36 HB2 ASP A 3 2004.9053004.355-899.274 -0.0212 1.4870 +TER +END \ No newline at end of file diff --git a/testing/data/pqr/1000-custom.pqr b/testing/data/pqr/1000-custom.pqr new file mode 100644 index 000000000..9c7fc1e0e --- /dev/null +++ b/testing/data/pqr/1000-custom.pqr @@ -0,0 +1,48 @@ +REMARK 1 PQR file generated by PDB2PQR (Version @PDB2PQR_VERSION@) +REMARK 1 +REMARK 1 Command line used to generate this file: +REMARK 1 --ff=AMBER 1000.pdb 1000.pqr +REMARK 1 +REMARK 1 Forcefield Used: AMBER +REMARK 1 +REMARK 5 +REMARK 6 Total charge on this protein: -1.0000 e +REMARK 6 +ATOM 1 N ALA 1 1999.323 2998.770 -900.490 0.1414 1.8240 +ATOM 2 CA ALA 1 1999.999 3000.064 -900.490 0.0962 1.9080 +ATOM 3 C ALA 1 2001.499 2999.890 -900.490 0.6163 1.9080 +ATOM 4 O ALA 1 2002.030 2998.773 -900.502 -0.5722 1.6612 +ATOM 5 CB ALA 1 1999.491 3000.856 -899.273 -0.0597 1.9080 +ATOM 6 H2 ALA 1 1998.747 2998.689 -901.307 0.1997 0.6000 +ATOM 7 H3 ALA 1 2000.003 2998.033 -900.491 0.1997 0.6000 +ATOM 8 H ALA 1 1998.749 2998.688 -899.672 0.1997 0.6000 +ATOM 9 HA ALA 1 1999.728 3000.568 -901.321 0.0889 1.1000 +ATOM 10 HB1 ALA 1 1998.629 3001.298 -899.508 0.0300 1.4870 +ATOM 11 HB3 ALA 1 1999.352 3000.229 -898.511 0.0300 1.4870 +ATOM 12 HB2 ALA 1 2000.168 3001.544 -899.026 0.0300 1.4870 +ATOM 13 N CYS 2 2002.250 3000.938 -900.479 -0.4157 1.8240 +ATOM 14 CA CYS 2 2003.701 3000.771 -900.479 0.0213 1.9080 +ATOM 15 C CYS 2 2004.400 3002.111 -900.464 0.5973 1.9080 +ATOM 16 O CYS 2 2003.772 3003.179 -900.453 -0.5679 1.6612 +ATOM 17 CB CYS 2 2004.095 2999.915 -901.697 -0.1231 1.9080 +ATOM 18 SG CYS 2 2005.858 2999.519 -901.657 -0.3119 2.0000 +ATOM 19 H CYS 2 2001.784 3001.852 -900.471 0.2719 0.6000 +ATOM 20 HA CYS 2 2003.957 3000.269 -899.644 0.1124 1.3870 +ATOM 21 HB3 CYS 2 2003.910 3000.435 -902.509 0.1112 1.3870 +ATOM 22 HB2 CYS 2 2003.586 2999.078 -901.661 0.1112 1.3870 +ATOM 23 HG CYS 2 2006.366 3000.298 -901.289 0.1933 0.6000 +ATOM 24 N ASP 3 2005.689 3002.143 -900.462 -0.5192 1.8240 +ATOM 25 CA ASP 3 2006.365 3003.437 -900.448 -0.1817 1.9080 +ATOM 26 C ASP 3 2007.865 3003.265 -900.448 0.7256 1.9080 +ATOM 27 O ASP 3 2008.398 3002.145 -900.459 -0.7887 1.6612 +ATOM 28 CB ASP 3 2005.902 3004.281 -899.227 -0.0677 1.9080 +ATOM 29 CG ASP 3 2006.492 3005.697 -899.142 0.8851 1.9080 +ATOM 30 OD1 ASP 3 2006.667 3006.347 -900.193 -0.8162 1.6612 +ATOM 31 OD2 ASP 3 2006.821 3006.140 -898.022 -0.8162 1.6612 +ATOM 32 OXT ASP 3 2008.765 3004.122 -900.438 -0.7887 1.6612 +ATOM 33 H ASP 3 2006.183 3001.244 -900.470 0.3055 0.6000 +ATOM 34 HA ASP 3 2006.116 3003.909 -901.304 0.1046 1.3870 +ATOM 35 HB3 ASP 3 2006.159 3003.780 -898.400 -0.0212 1.4870 +ATOM 36 HB2 ASP 3 2004.905 3004.355 -899.274 -0.0212 1.4870 +TER +END diff --git a/testing/data/pqr/1000-pymol-chain.pqr b/testing/data/pqr/1000-pymol-chain.pqr new file mode 100644 index 000000000..8bfc9f47d --- /dev/null +++ b/testing/data/pqr/1000-pymol-chain.pqr @@ -0,0 +1,20 @@ +ATOM 1 N ALA A 1 1999.32 2998.77 -900.49 -0.41569999 0.000 +ATOM 2 CA ALA A 1 2000.00 3000.06 -900.49 0.03370000 0.000 +ATOM 3 C ALA A 1 2001.50 2999.89 -900.49 0.59729999 0.000 +ATOM 4 O ALA A 1 2002.03 2998.77 -900.50 -0.56790000 0.000 +ATOM 5 CB ALA A 1 1999.49 3000.86 -899.27 -0.18250000 0.000 +ATOM 6 N CYS A 2 2002.25 3000.94 -900.48 -0.41569999 0.000 +ATOM 7 CA CYS A 2 2003.70 3000.77 -900.48 0.02130000 0.000 +ATOM 8 C CYS A 2 2004.40 3002.11 -900.46 0.59729999 0.000 +ATOM 9 O CYS A 2 2003.77 3003.18 -900.45 -0.56790000 0.000 +ATOM 10 CB CYS A 2 2004.09 2999.91 -901.70 -0.12310000 0.000 +ATOM 11 SG CYS A 2 2005.86 2999.52 -901.66 -0.31189999 0.000 +ATOM 12 N ASP A 3 2005.69 3002.14 -900.46 -0.51630002 0.000 +ATOM 13 CA ASP A 3 2006.36 3003.44 -900.45 0.03810000 0.000 +ATOM 14 C ASP A 3 2007.86 3003.27 -900.45 0.53659999 0.000 +ATOM 15 O ASP A 3 2008.40 3002.14 -900.46 -0.58190000 0.000 +ATOM 16 CB ASP A 3 2005.90 3004.28 -899.23 -0.03030000 0.000 +ATOM 17 CG ASP A 3 2006.49 3005.70 -899.14 0.79939997 0.000 +ATOM 18 OD1 ASP A 3 2006.67 3006.35 -900.19 -0.80140001 0.000 +ATOM 19 OD2 ASP A 3 2006.82 3006.14 -898.02 -0.80140001 0.000 +END diff --git a/testing/data/pqr/1000-pymol.pqr b/testing/data/pqr/1000-pymol.pqr new file mode 100644 index 000000000..f89f6992c --- /dev/null +++ b/testing/data/pqr/1000-pymol.pqr @@ -0,0 +1,20 @@ +ATOM 1 N ALA 1 1999.32 2998.77 -900.49 0.00000000 0.000 +ATOM 2 CA ALA 1 2000.00 3000.06 -900.49 0.00000000 0.000 +ATOM 3 C ALA 1 2001.50 2999.89 -900.49 0.00000000 0.000 +ATOM 4 O ALA 1 2002.03 2998.77 -900.50 0.00000000 0.000 +ATOM 5 CB ALA 1 1999.49 3000.86 -899.27 0.00000000 0.000 +ATOM 6 N CYS 2 2002.25 3000.94 -900.48 0.00000000 0.000 +ATOM 7 CA CYS 2 2003.70 3000.77 -900.48 0.00000000 0.000 +ATOM 8 C CYS 2 2004.40 3002.11 -900.46 0.00000000 0.000 +ATOM 9 O CYS 2 2003.77 3003.18 -900.45 0.00000000 0.000 +ATOM 10 CB CYS 2 2004.09 2999.92 -901.70 0.00000000 0.000 +ATOM 11 SG CYS 2 2005.86 2999.52 -901.66 0.00000000 0.000 +ATOM 12 N ASP 3 2005.69 3002.14 -900.46 0.00000000 0.000 +ATOM 13 CA ASP 3 2006.36 3003.44 -900.45 0.00000000 0.000 +ATOM 14 C ASP 3 2007.86 3003.26 -900.45 0.00000000 0.000 +ATOM 15 O ASP 3 2008.40 3002.15 -900.46 0.00000000 0.000 +ATOM 16 CB ASP 3 2005.90 3004.28 -899.23 0.00000000 0.000 +ATOM 17 CG ASP 3 2006.49 3005.70 -899.14 0.00000000 0.000 +ATOM 18 OD1 ASP 3 2006.67 3006.35 -900.19 0.00000000 0.000 +ATOM 19 OD2 ASP 3 2006.82 3006.14 -898.02 0.00000000 0.000 +END diff --git a/testing/data/pqr/1000-resi-chain-whitespace.pqr b/testing/data/pqr/1000-resi-chain-whitespace.pqr new file mode 100644 index 000000000..8c69b36ef --- /dev/null +++ b/testing/data/pqr/1000-resi-chain-whitespace.pqr @@ -0,0 +1,46 @@ +REMARK 1 PQR file generated by PDB2PQR (Version master) +REMARK 1 +REMARK 1 Command line used to generate this file: +REMARK 1 --ff=AMBER --chain --whitespace 1000-resi.pdb 1000-resi-chain-whitespace.pqr +REMARK 1 +REMARK 1 Forcefield Used: AMBER +REMARK 1 +REMARK 5 +REMARK 6 Total charge on this protein: -1.0000 e +REMARK 6 +ATOM 1 N ALA A1001 1999.323 2998.770 -900.490 0.1414 1.8240 +ATOM 2 CA ALA A1001 1999.999 3000.064 -900.490 0.0962 1.9080 +ATOM 3 C ALA A1001 2001.499 2999.890 -900.490 0.6163 1.9080 +ATOM 4 O ALA A1001 2002.030 2998.773 -900.502 -0.5722 1.6612 +ATOM 5 CB ALA A1001 1999.491 3000.856 -899.273 -0.0597 1.9080 +ATOM 6 H ALA A1001 1998.749 2998.688 -899.672 0.1997 0.6000 +ATOM 7 HA ALA A1001 1999.728 3000.568 -901.321 0.0889 1.1000 +ATOM 8 HB1 ALA A1001 1998.629 3001.298 -899.508 0.0300 1.4870 +ATOM 9 HB2 ALA A1001 2000.168 3001.544 -899.026 0.0300 1.4870 +ATOM 10 HB3 ALA A1001 1999.352 3000.229 -898.511 0.0300 1.4870 +ATOM 11 H2 ALA A1001 1998.747 2998.689 -901.307 0.1997 0.6000 +ATOM 12 H3 ALA A1001 2000.003 2998.033 -900.491 0.1997 0.6000 +ATOM 13 N CYS A1002 2002.250 3000.938 -900.479 -0.4157 1.8240 +ATOM 14 CA CYS A1002 2003.701 3000.771 -900.479 0.0213 1.9080 +ATOM 15 C CYS A1002 2004.400 3002.111 -900.464 0.5973 1.9080 +ATOM 16 O CYS A1002 2003.772 3003.179 -900.453 -0.5679 1.6612 +ATOM 17 CB CYS A1002 2004.095 2999.915 -901.697 -0.1231 1.9080 +ATOM 18 SG CYS A1002 2005.858 2999.519 -901.657 -0.3119 2.0000 +ATOM 19 H CYS A1002 2001.784 3001.852 -900.471 0.2719 0.6000 +ATOM 20 HA CYS A1002 2003.957 3000.269 -899.644 0.1124 1.3870 +ATOM 21 HB2 CYS A1002 2003.586 2999.078 -901.661 0.1112 1.3870 +ATOM 22 HB3 CYS A1002 2003.910 3000.435 -902.509 0.1112 1.3870 +ATOM 23 HG CYS A1002 2006.366 3000.298 -901.289 0.1933 0.6000 +ATOM 24 N ASP A1003A 2005.689 3002.143 -900.462 -0.5192 1.8240 +ATOM 25 CA ASP A1003A 2006.365 3003.437 -900.448 -0.1817 1.9080 +ATOM 26 C ASP A1003A 2007.865 3003.265 -900.448 0.7256 1.9080 +ATOM 27 O ASP A1003A 2008.398 3002.145 -900.459 -0.7887 1.6612 +ATOM 28 CB ASP A1003A 2005.902 3004.281 -899.227 -0.0677 1.9080 +ATOM 29 CG ASP A1003A 2006.492 3005.697 -899.142 0.8851 1.9080 +ATOM 30 OD1 ASP A1003A 2006.667 3006.347 -900.193 -0.8162 1.6612 +ATOM 31 OD2 ASP A1003A 2006.821 3006.140 -898.022 -0.8162 1.6612 +ATOM 32 OXT ASP A1003A 2008.765 3004.122 -900.438 -0.7887 1.6612 +ATOM 33 H ASP A1003A 2006.183 3001.244 -900.470 0.3055 0.6000 +ATOM 34 HA ASP A1003A 2006.116 3003.909 -901.304 0.1046 1.3870 +ATOM 35 HB2 ASP A1003A 2004.905 3004.355 -899.274 -0.0212 1.4870 +ATOM 36 HB3 ASP A1003A 2006.159 3003.780 -898.400 -0.0212 1.4870 diff --git a/testing/data/pqr/1000-resi-chain.pqr b/testing/data/pqr/1000-resi-chain.pqr new file mode 100644 index 000000000..896e1103d --- /dev/null +++ b/testing/data/pqr/1000-resi-chain.pqr @@ -0,0 +1,48 @@ +REMARK 1 PQR file generated by PDB2PQR (Version master) +REMARK 1 +REMARK 1 Command line used to generate this file: +REMARK 1 --ff=AMBER --chain 1000-resi.pdb 1000-resi-chain.pqr +REMARK 1 +REMARK 1 Forcefield Used: AMBER +REMARK 1 +REMARK 5 +REMARK 6 Total charge on this protein: -1.0000 e +REMARK 6 +ATOM 1 N ALA A1001 1999.3232998.770-900.490 0.1414 1.8240 +ATOM 2 CA ALA A1001 1999.9993000.064-900.490 0.0962 1.9080 +ATOM 3 C ALA A1001 2001.4992999.890-900.490 0.6163 1.9080 +ATOM 4 O ALA A1001 2002.0302998.773-900.502 -0.5722 1.6612 +ATOM 5 CB ALA A1001 1999.4913000.856-899.273 -0.0597 1.9080 +ATOM 6 H ALA A1001 1998.7492998.688-899.672 0.1997 0.6000 +ATOM 7 HA ALA A1001 1999.7283000.568-901.321 0.0889 1.1000 +ATOM 8 HB1 ALA A1001 1998.6293001.298-899.508 0.0300 1.4870 +ATOM 9 HB2 ALA A1001 2000.1683001.544-899.026 0.0300 1.4870 +ATOM 10 HB3 ALA A1001 1999.3523000.229-898.511 0.0300 1.4870 +ATOM 11 H2 ALA A1001 1998.7472998.689-901.307 0.1997 0.6000 +ATOM 12 H3 ALA A1001 2000.0032998.033-900.491 0.1997 0.6000 +ATOM 13 N CYS A1002 2002.2503000.938-900.479 -0.4157 1.8240 +ATOM 14 CA CYS A1002 2003.7013000.771-900.479 0.0213 1.9080 +ATOM 15 C CYS A1002 2004.4003002.111-900.464 0.5973 1.9080 +ATOM 16 O CYS A1002 2003.7723003.179-900.453 -0.5679 1.6612 +ATOM 17 CB CYS A1002 2004.0952999.915-901.697 -0.1231 1.9080 +ATOM 18 SG CYS A1002 2005.8582999.519-901.657 -0.3119 2.0000 +ATOM 19 H CYS A1002 2001.7843001.852-900.471 0.2719 0.6000 +ATOM 20 HA CYS A1002 2003.9573000.269-899.644 0.1124 1.3870 +ATOM 21 HB2 CYS A1002 2003.5862999.078-901.661 0.1112 1.3870 +ATOM 22 HB3 CYS A1002 2003.9103000.435-902.509 0.1112 1.3870 +ATOM 23 HG CYS A1002 2006.3663000.298-901.289 0.1933 0.6000 +ATOM 24 N ASP A1003A 2005.6893002.143-900.462 -0.5192 1.8240 +ATOM 25 CA ASP A1003A 2006.3653003.437-900.448 -0.1817 1.9080 +ATOM 26 C ASP A1003A 2007.8653003.265-900.448 0.7256 1.9080 +ATOM 27 O ASP A1003A 2008.3983002.145-900.459 -0.7887 1.6612 +ATOM 28 CB ASP A1003A 2005.9023004.281-899.227 -0.0677 1.9080 +ATOM 29 CG ASP A1003A 2006.4923005.697-899.142 0.8851 1.9080 +ATOM 30 OD1 ASP A1003A 2006.6673006.347-900.193 -0.8162 1.6612 +ATOM 31 OD2 ASP A1003A 2006.8213006.140-898.022 -0.8162 1.6612 +ATOM 32 OXT ASP A1003A 2008.7653004.122-900.438 -0.7887 1.6612 +ATOM 33 H ASP A1003A 2006.1833001.244-900.470 0.3055 0.6000 +ATOM 34 HA ASP A1003A 2006.1163003.909-901.304 0.1046 1.3870 +ATOM 35 HB2 ASP A1003A 2004.9053004.355-899.274 -0.0212 1.4870 +ATOM 36 HB3 ASP A1003A 2006.1593003.780-898.400 -0.0212 1.4870 +TER +END \ No newline at end of file diff --git a/testing/data/pqr/1000-resi-whitespace.pqr b/testing/data/pqr/1000-resi-whitespace.pqr new file mode 100644 index 000000000..40f0681b0 --- /dev/null +++ b/testing/data/pqr/1000-resi-whitespace.pqr @@ -0,0 +1,46 @@ +REMARK 1 PQR file generated by PDB2PQR (Version master) +REMARK 1 +REMARK 1 Command line used to generate this file: +REMARK 1 --ff=AMBER --whitespace 1000-resi.pdb 1000-resi-whitespace.pqr +REMARK 1 +REMARK 1 Forcefield Used: AMBER +REMARK 1 +REMARK 5 +REMARK 6 Total charge on this protein: -1.0000 e +REMARK 6 +ATOM 1 N ALA 1001 1999.323 2998.770 -900.490 0.1414 1.8240 +ATOM 2 CA ALA 1001 1999.999 3000.064 -900.490 0.0962 1.9080 +ATOM 3 C ALA 1001 2001.499 2999.890 -900.490 0.6163 1.9080 +ATOM 4 O ALA 1001 2002.030 2998.773 -900.502 -0.5722 1.6612 +ATOM 5 CB ALA 1001 1999.491 3000.856 -899.273 -0.0597 1.9080 +ATOM 6 H ALA 1001 1998.749 2998.688 -899.672 0.1997 0.6000 +ATOM 7 HA ALA 1001 1999.728 3000.568 -901.321 0.0889 1.1000 +ATOM 8 HB1 ALA 1001 1998.629 3001.298 -899.508 0.0300 1.4870 +ATOM 9 HB2 ALA 1001 2000.168 3001.544 -899.026 0.0300 1.4870 +ATOM 10 HB3 ALA 1001 1999.352 3000.229 -898.511 0.0300 1.4870 +ATOM 11 H2 ALA 1001 1998.747 2998.689 -901.307 0.1997 0.6000 +ATOM 12 H3 ALA 1001 2000.003 2998.033 -900.491 0.1997 0.6000 +ATOM 13 N CYS 1002 2002.250 3000.938 -900.479 -0.4157 1.8240 +ATOM 14 CA CYS 1002 2003.701 3000.771 -900.479 0.0213 1.9080 +ATOM 15 C CYS 1002 2004.400 3002.111 -900.464 0.5973 1.9080 +ATOM 16 O CYS 1002 2003.772 3003.179 -900.453 -0.5679 1.6612 +ATOM 17 CB CYS 1002 2004.095 2999.915 -901.697 -0.1231 1.9080 +ATOM 18 SG CYS 1002 2005.858 2999.519 -901.657 -0.3119 2.0000 +ATOM 19 H CYS 1002 2001.784 3001.852 -900.471 0.2719 0.6000 +ATOM 20 HA CYS 1002 2003.957 3000.269 -899.644 0.1124 1.3870 +ATOM 21 HB2 CYS 1002 2003.586 2999.078 -901.661 0.1112 1.3870 +ATOM 22 HB3 CYS 1002 2003.910 3000.435 -902.509 0.1112 1.3870 +ATOM 23 HG CYS 1002 2006.366 3000.298 -901.289 0.1933 0.6000 +ATOM 24 N ASP 1003A 2005.689 3002.143 -900.462 -0.5192 1.8240 +ATOM 25 CA ASP 1003A 2006.365 3003.437 -900.448 -0.1817 1.9080 +ATOM 26 C ASP 1003A 2007.865 3003.265 -900.448 0.7256 1.9080 +ATOM 27 O ASP 1003A 2008.398 3002.145 -900.459 -0.7887 1.6612 +ATOM 28 CB ASP 1003A 2005.902 3004.281 -899.227 -0.0677 1.9080 +ATOM 29 CG ASP 1003A 2006.492 3005.697 -899.142 0.8851 1.9080 +ATOM 30 OD1 ASP 1003A 2006.667 3006.347 -900.193 -0.8162 1.6612 +ATOM 31 OD2 ASP 1003A 2006.821 3006.140 -898.022 -0.8162 1.6612 +ATOM 32 OXT ASP 1003A 2008.765 3004.122 -900.438 -0.7887 1.6612 +ATOM 33 H ASP 1003A 2006.183 3001.244 -900.470 0.3055 0.6000 +ATOM 34 HA ASP 1003A 2006.116 3003.909 -901.304 0.1046 1.3870 +ATOM 35 HB2 ASP 1003A 2004.905 3004.355 -899.274 -0.0212 1.4870 +ATOM 36 HB3 ASP 1003A 2006.159 3003.780 -898.400 -0.0212 1.4870 diff --git a/testing/data/pqr/1000-resi.pqr b/testing/data/pqr/1000-resi.pqr new file mode 100644 index 000000000..b3bdc9f6f --- /dev/null +++ b/testing/data/pqr/1000-resi.pqr @@ -0,0 +1,48 @@ +REMARK 1 PQR file generated by PDB2PQR (Version master) +REMARK 1 +REMARK 1 Command line used to generate this file: +REMARK 1 --ff=AMBER 1000-resi.pdb 1000-resi.pqr +REMARK 1 +REMARK 1 Forcefield Used: AMBER +REMARK 1 +REMARK 5 +REMARK 6 Total charge on this protein: -1.0000 e +REMARK 6 +ATOM 1 N ALA 1001 1999.3232998.770-900.490 0.1414 1.8240 +ATOM 2 CA ALA 1001 1999.9993000.064-900.490 0.0962 1.9080 +ATOM 3 C ALA 1001 2001.4992999.890-900.490 0.6163 1.9080 +ATOM 4 O ALA 1001 2002.0302998.773-900.502 -0.5722 1.6612 +ATOM 5 CB ALA 1001 1999.4913000.856-899.273 -0.0597 1.9080 +ATOM 6 H ALA 1001 1998.7492998.688-899.672 0.1997 0.6000 +ATOM 7 HA ALA 1001 1999.7283000.568-901.321 0.0889 1.1000 +ATOM 8 HB1 ALA 1001 1998.6293001.298-899.508 0.0300 1.4870 +ATOM 9 HB2 ALA 1001 2000.1683001.544-899.026 0.0300 1.4870 +ATOM 10 HB3 ALA 1001 1999.3523000.229-898.511 0.0300 1.4870 +ATOM 11 H2 ALA 1001 1998.7472998.689-901.307 0.1997 0.6000 +ATOM 12 H3 ALA 1001 2000.0032998.033-900.491 0.1997 0.6000 +ATOM 13 N CYS 1002 2002.2503000.938-900.479 -0.4157 1.8240 +ATOM 14 CA CYS 1002 2003.7013000.771-900.479 0.0213 1.9080 +ATOM 15 C CYS 1002 2004.4003002.111-900.464 0.5973 1.9080 +ATOM 16 O CYS 1002 2003.7723003.179-900.453 -0.5679 1.6612 +ATOM 17 CB CYS 1002 2004.0952999.915-901.697 -0.1231 1.9080 +ATOM 18 SG CYS 1002 2005.8582999.519-901.657 -0.3119 2.0000 +ATOM 19 H CYS 1002 2001.7843001.852-900.471 0.2719 0.6000 +ATOM 20 HA CYS 1002 2003.9573000.269-899.644 0.1124 1.3870 +ATOM 21 HB2 CYS 1002 2003.5862999.078-901.661 0.1112 1.3870 +ATOM 22 HB3 CYS 1002 2003.9103000.435-902.509 0.1112 1.3870 +ATOM 23 HG CYS 1002 2006.3663000.298-901.289 0.1933 0.6000 +ATOM 24 N ASP 1003A 2005.6893002.143-900.462 -0.5192 1.8240 +ATOM 25 CA ASP 1003A 2006.3653003.437-900.448 -0.1817 1.9080 +ATOM 26 C ASP 1003A 2007.8653003.265-900.448 0.7256 1.9080 +ATOM 27 O ASP 1003A 2008.3983002.145-900.459 -0.7887 1.6612 +ATOM 28 CB ASP 1003A 2005.9023004.281-899.227 -0.0677 1.9080 +ATOM 29 CG ASP 1003A 2006.4923005.697-899.142 0.8851 1.9080 +ATOM 30 OD1 ASP 1003A 2006.6673006.347-900.193 -0.8162 1.6612 +ATOM 31 OD2 ASP 1003A 2006.8213006.140-898.022 -0.8162 1.6612 +ATOM 32 OXT ASP 1003A 2008.7653004.122-900.438 -0.7887 1.6612 +ATOM 33 H ASP 1003A 2006.1833001.244-900.470 0.3055 0.6000 +ATOM 34 HA ASP 1003A 2006.1163003.909-901.304 0.1046 1.3870 +ATOM 35 HB2 ASP 1003A 2004.9053004.355-899.274 -0.0212 1.4870 +ATOM 36 HB3 ASP 1003A 2006.1593003.780-898.400 -0.0212 1.4870 +TER +END \ No newline at end of file diff --git a/testing/data/pqr/1000-whitespace.pqr b/testing/data/pqr/1000-whitespace.pqr new file mode 100644 index 000000000..fe5473722 --- /dev/null +++ b/testing/data/pqr/1000-whitespace.pqr @@ -0,0 +1,46 @@ +REMARK 1 PQR file generated by PDB2PQR (Version @PDB2PQR_VERSION@) +REMARK 1 +REMARK 1 Command line used to generate this file: +REMARK 1 --ff=AMBER --whitespace 1000.pdb 1000-whitespace.pqr +REMARK 1 +REMARK 1 Forcefield Used: AMBER +REMARK 1 +REMARK 5 +REMARK 6 Total charge on this protein: -1.0000 e +REMARK 6 +ATOM 1 N ALA 1 1999.323 2998.770 -900.490 0.1414 1.8240 +ATOM 2 CA ALA 1 1999.999 3000.064 -900.490 0.0962 1.9080 +ATOM 3 C ALA 1 2001.499 2999.890 -900.490 0.6163 1.9080 +ATOM 4 O ALA 1 2002.030 2998.773 -900.502 -0.5722 1.6612 +ATOM 5 CB ALA 1 1999.491 3000.856 -899.273 -0.0597 1.9080 +ATOM 6 H2 ALA 1 1998.747 2998.689 -901.307 0.1997 0.6000 +ATOM 7 H3 ALA 1 2000.003 2998.033 -900.491 0.1997 0.6000 +ATOM 8 H ALA 1 1998.749 2998.688 -899.672 0.1997 0.6000 +ATOM 9 HA ALA 1 1999.728 3000.568 -901.321 0.0889 1.1000 +ATOM 10 HB1 ALA 1 1998.629 3001.298 -899.508 0.0300 1.4870 +ATOM 11 HB3 ALA 1 1999.352 3000.229 -898.511 0.0300 1.4870 +ATOM 12 HB2 ALA 1 2000.168 3001.544 -899.026 0.0300 1.4870 +ATOM 13 N CYS 2 2002.250 3000.938 -900.479 -0.4157 1.8240 +ATOM 14 CA CYS 2 2003.701 3000.771 -900.479 0.0213 1.9080 +ATOM 15 C CYS 2 2004.400 3002.111 -900.464 0.5973 1.9080 +ATOM 16 O CYS 2 2003.772 3003.179 -900.453 -0.5679 1.6612 +ATOM 17 CB CYS 2 2004.095 2999.915 -901.697 -0.1231 1.9080 +ATOM 18 SG CYS 2 2005.858 2999.519 -901.657 -0.3119 2.0000 +ATOM 19 H CYS 2 2001.784 3001.852 -900.471 0.2719 0.6000 +ATOM 20 HA CYS 2 2003.957 3000.269 -899.644 0.1124 1.3870 +ATOM 21 HB3 CYS 2 2003.910 3000.435 -902.509 0.1112 1.3870 +ATOM 22 HB2 CYS 2 2003.586 2999.078 -901.661 0.1112 1.3870 +ATOM 23 HG CYS 2 2006.366 3000.298 -901.289 0.1933 0.6000 +ATOM 24 N ASP 3 2005.689 3002.143 -900.462 -0.5192 1.8240 +ATOM 25 CA ASP 3 2006.365 3003.437 -900.448 -0.1817 1.9080 +ATOM 26 C ASP 3 2007.865 3003.265 -900.448 0.7256 1.9080 +ATOM 27 O ASP 3 2008.398 3002.145 -900.459 -0.7887 1.6612 +ATOM 28 CB ASP 3 2005.902 3004.281 -899.227 -0.0677 1.9080 +ATOM 29 CG ASP 3 2006.492 3005.697 -899.142 0.8851 1.9080 +ATOM 30 OD1 ASP 3 2006.667 3006.347 -900.193 -0.8162 1.6612 +ATOM 31 OD2 ASP 3 2006.821 3006.140 -898.022 -0.8162 1.6612 +ATOM 32 OXT ASP 3 2008.765 3004.122 -900.438 -0.7887 1.6612 +ATOM 33 H ASP 3 2006.183 3001.244 -900.470 0.3055 0.6000 +ATOM 34 HA ASP 3 2006.116 3003.909 -901.304 0.1046 1.3870 +ATOM 35 HB3 ASP 3 2006.159 3003.780 -898.400 -0.0212 1.4870 +ATOM 36 HB2 ASP 3 2004.905 3004.355 -899.274 -0.0212 1.4870 diff --git a/testing/data/pqr/1000.pqr b/testing/data/pqr/1000.pqr new file mode 100644 index 000000000..316d9eb96 --- /dev/null +++ b/testing/data/pqr/1000.pqr @@ -0,0 +1,48 @@ +REMARK 1 PQR file generated by PDB2PQR (Version @PDB2PQR_VERSION@) +REMARK 1 +REMARK 1 Command line used to generate this file: +REMARK 1 --ff=AMBER 1000.pdb 1000.pqr +REMARK 1 +REMARK 1 Forcefield Used: AMBER +REMARK 1 +REMARK 5 +REMARK 6 Total charge on this protein: -1.0000 e +REMARK 6 +ATOM 1 N ALA 1 1999.3232998.770-900.490 0.1414 1.8240 +ATOM 2 CA ALA 1 1999.9993000.064-900.490 0.0962 1.9080 +ATOM 3 C ALA 1 2001.4992999.890-900.490 0.6163 1.9080 +ATOM 4 O ALA 1 2002.0302998.773-900.502 -0.5722 1.6612 +ATOM 5 CB ALA 1 1999.4913000.856-899.273 -0.0597 1.9080 +ATOM 6 H2 ALA 1 1998.7472998.689-901.307 0.1997 0.6000 +ATOM 7 H3 ALA 1 2000.0032998.033-900.491 0.1997 0.6000 +ATOM 8 H ALA 1 1998.7492998.688-899.672 0.1997 0.6000 +ATOM 9 HA ALA 1 1999.7283000.568-901.321 0.0889 1.1000 +ATOM 10 HB1 ALA 1 1998.6293001.298-899.508 0.0300 1.4870 +ATOM 11 HB3 ALA 1 1999.3523000.229-898.511 0.0300 1.4870 +ATOM 12 HB2 ALA 1 2000.1683001.544-899.026 0.0300 1.4870 +ATOM 13 N CYS 2 2002.2503000.938-900.479 -0.4157 1.8240 +ATOM 14 CA CYS 2 2003.7013000.771-900.479 0.0213 1.9080 +ATOM 15 C CYS 2 2004.4003002.111-900.464 0.5973 1.9080 +ATOM 16 O CYS 2 2003.7723003.179-900.453 -0.5679 1.6612 +ATOM 17 CB CYS 2 2004.0952999.915-901.697 -0.1231 1.9080 +ATOM 18 SG CYS 2 2005.8582999.519-901.657 -0.3119 2.0000 +ATOM 19 H CYS 2 2001.7843001.852-900.471 0.2719 0.6000 +ATOM 20 HA CYS 2 2003.9573000.269-899.644 0.1124 1.3870 +ATOM 21 HB3 CYS 2 2003.9103000.435-902.509 0.1112 1.3870 +ATOM 22 HB2 CYS 2 2003.5862999.078-901.661 0.1112 1.3870 +ATOM 23 HG CYS 2 2006.3663000.298-901.289 0.1933 0.6000 +ATOM 24 N ASP 3 2005.6893002.143-900.462 -0.5192 1.8240 +ATOM 25 CA ASP 3 2006.3653003.437-900.448 -0.1817 1.9080 +ATOM 26 C ASP 3 2007.8653003.265-900.448 0.7256 1.9080 +ATOM 27 O ASP 3 2008.3983002.145-900.459 -0.7887 1.6612 +ATOM 28 CB ASP 3 2005.9023004.281-899.227 -0.0677 1.9080 +ATOM 29 CG ASP 3 2006.4923005.697-899.142 0.8851 1.9080 +ATOM 30 OD1 ASP 3 2006.6673006.347-900.193 -0.8162 1.6612 +ATOM 31 OD2 ASP 3 2006.8213006.140-898.022 -0.8162 1.6612 +ATOM 32 OXT ASP 3 2008.7653004.122-900.438 -0.7887 1.6612 +ATOM 33 H ASP 3 2006.1833001.244-900.470 0.3055 0.6000 +ATOM 34 HA ASP 3 2006.1163003.909-901.304 0.1046 1.3870 +ATOM 35 HB3 ASP 3 2006.1593003.780-898.400 -0.0212 1.4870 +ATOM 36 HB2 ASP 3 2004.9053004.355-899.274 -0.0212 1.4870 +TER +END \ No newline at end of file diff --git a/testing/data/repr.mae b/testing/data/repr.mae new file mode 100644 index 000000000..3ae734361 --- /dev/null +++ b/testing/data/repr.mae @@ -0,0 +1,1284 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_id + s_m_entry_name + s_m_source_file + i_m_source_file_index + i_m_ct_format + ::: + x_lines + 1 + x.1 + /tmp/x.pdb + 1 + 2 + m_atom[60] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + i_m_color + s_m_pdb_residue_name + s_m_pdb_atom_name + i_m_atomic_number + i_m_formal_charge + s_m_color_rgb + i_m_secondary_structure + r_m_pdb_occupancy + i_pdb_PDB_serial + ::: + 1 34 1.968000 -1.400000 -2.402000 1 A 38 "ALA " " N " 7 1 2F2FFF 0 1 1 + 2 3 2.644000 -0.106000 -2.402000 1 A 10 "ALA " " CA " 6 0 1EE11E 0 1 2 + 3 2 4.144000 -0.280000 -2.402000 1 A 10 "ALA " " C " 6 0 1EE11E 0 1 3 + 4 15 4.878000 0.354000 -3.168000 1 A 75 "ALA " " O " 8 0 FF5757 0 1 4 + 5 3 2.136000 0.686000 -1.185000 1 A 10 "ALA " " CB " 6 0 1EE11E 0 1 5 + 6 44 2.514000 -2.332000 -2.402000 1 A 21 "ALA " " H " 1 0 FFFFFF 0 1 6 + 7 41 2.376000 0.433000 -3.330000 1 A 21 "ALA " " HA " 1 0 FFFFFF 0 1 7 + 8 41 1.040000 0.836000 -1.221000 1 A 21 "ALA " "1HB " 1 0 FFFFFF 0 1 8 + 9 41 2.360000 0.172000 -0.230000 1 A 21 "ALA " "2HB " 1 0 FFFFFF 0 1 9 + 10 41 2.592000 1.691000 -1.128000 1 A 21 "ALA " "3HB " 1 0 FFFFFF 0 1 10 + 11 25 4.750000 -1.234000 -1.461000 2 A 38 "ALA " " N " 7 0 2F2FFF 1 1 11 + 12 3 6.190000 -1.180000 -1.696000 2 A 10 "ALA " " CA " 6 0 1EE11E 1 1 12 + 13 2 6.515000 -1.493000 -3.137000 2 A 10 "ALA " " C " 6 0 1EE11E 1 1 13 + 14 15 7.296000 -0.799000 -3.799000 2 A 75 "ALA " " O " 8 0 FF5757 1 1 14 + 15 3 6.860000 -2.153000 -0.710000 2 A 10 "ALA " " CB " 6 0 1EE11E 1 1 15 + 16 43 4.234000 -1.850000 -0.740000 2 A 21 "ALA " " H " 1 0 FFFFFF 1 1 16 + 17 41 6.543000 -0.151000 -1.495000 2 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 17 + 18 41 6.642000 -1.886000 0.342000 2 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 18 + 19 41 6.519000 -3.196000 -0.856000 2 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 19 + 20 41 7.960000 -2.153000 -0.816000 2 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 20 + 21 25 5.882000 -2.657000 -3.773000 3 A 38 "ALA " " N " 7 0 2F2FFF 1 1 21 + 22 3 6.384000 -2.698000 -5.144000 3 A 10 "ALA " " CA " 6 0 1EE11E 1 1 22 + 23 2 6.090000 -1.404000 -5.865000 3 A 10 "ALA " " C " 6 0 1EE11E 1 1 23 + 24 15 6.950000 -0.813000 -6.529000 3 A 75 "ALA " " O " 8 0 FF5757 1 1 24 + 25 3 5.758000 -3.921000 -5.834000 3 A 10 "ALA " " CB " 6 0 1EE11E 1 1 25 + 26 43 5.185000 -3.345000 -3.318000 3 A 21 "ALA " " H " 1 0 FFFFFF 1 1 26 + 27 41 7.484000 -2.814000 -5.114000 3 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 27 + 28 41 6.015000 -4.863000 -5.313000 3 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 28 + 29 41 4.652000 -3.861000 -5.866000 3 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 29 + 30 41 6.108000 -4.030000 -6.877000 3 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 30 + 31 25 4.740000 -0.830000 -5.776000 4 A 38 "ALA " " N " 7 0 2F2FFF 1 1 31 + 32 3 4.765000 0.399000 -6.564000 4 A 10 "ALA " " CA " 6 0 1EE11E 1 1 32 + 33 2 5.836000 1.339000 -6.065000 4 A 10 "ALA " " C " 6 0 1EE11E 1 1 33 + 34 15 6.624000 1.903000 -6.833000 4 A 75 "ALA " " O " 8 0 FF5757 1 1 34 + 35 3 3.357000 1.016000 -6.510000 4 A 10 "ALA " " CB " 6 0 1EE11E 1 1 35 + 36 43 3.897000 -1.236000 -5.235000 4 A 21 "ALA " " H " 1 0 FFFFFF 1 1 36 + 37 41 5.015000 0.143000 -7.611000 4 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 37 + 38 41 2.591000 0.328000 -6.915000 4 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 38 + 39 41 3.051000 1.268000 -5.476000 4 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 39 + 40 41 3.292000 1.947000 -7.104000 4 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 40 + 41 25 5.944000 1.593000 -4.621000 5 A 38 "ALA " " N " 7 0 2F2FFF 1 1 41 + 42 3 7.053000 2.527000 -4.451000 5 A 10 "ALA " " CA " 6 0 1EE11E 1 1 42 + 43 2 8.325000 1.970000 -5.045000 5 A 10 "ALA " " C " 6 0 1EE11E 1 1 43 + 44 15 9.056000 2.644000 -5.780000 5 A 75 "ALA " " O " 8 0 FF5757 1 1 44 + 45 3 7.181000 2.832000 -2.949000 5 A 10 "ALA " " CB " 6 0 1EE11E 1 1 45 + 46 43 5.327000 1.172000 -3.841000 5 A 21 "ALA " " H " 1 0 FFFFFF 1 1 46 + 47 41 6.816000 3.459000 -4.998000 5 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 47 + 48 41 6.253000 3.275000 -2.540000 5 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 48 + 49 41 7.394000 1.922000 -2.355000 5 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 49 + 50 41 7.993000 3.553000 -2.743000 5 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 50 + 51 25 8.704000 0.582000 -4.741000 6 A 38 "ALA " " N " 7 0 2F2FFF 0 1 51 + 52 3 9.958000 0.338000 -5.447000 6 A 10 "ALA " " CA " 6 0 1EE11E 0 1 52 + 53 7 9.804000 0.592000 -6.928000 6 A 10 "ALA " " C " 6 0 1EE11E 0 1 53 + 54 15 8.734000 0.968000 -7.421000 6 A 75 "ALA " " O " 8 0 FF5757 0 1 54 + 55 3 10.398000 -1.103000 -5.133000 6 A 10 "ALA " " CB " 6 0 1EE11E 0 1 55 + 56 43 8.163000 -0.116000 -4.120000 6 A 21 "ALA " " H " 1 0 FFFFFF 0 1 56 + 57 41 10.720000 1.045000 -5.071000 6 A 21 "ALA " " HA " 1 0 FFFFFF 0 1 57 + 58 41 10.542000 -1.260000 -4.047000 6 A 21 "ALA " "1HB " 1 0 FFFFFF 0 1 58 + 59 41 9.652000 -1.849000 -5.470000 6 A 21 "ALA " "2HB " 1 0 FFFFFF 0 1 59 + 60 41 11.356000 -1.357000 -5.620000 6 A 21 "ALA " "3HB " 1 0 FFFFFF 0 1 60 + ::: + } + m_bond[59] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + ::: + 1 1 2 1 + 2 1 6 1 + 3 2 3 1 + 4 2 5 1 + 5 2 7 1 + 6 3 4 2 + 7 3 11 1 + 8 5 8 1 + 9 5 9 1 + 10 5 10 1 + 11 11 12 1 + 12 11 16 1 + 13 12 13 1 + 14 12 15 1 + 15 12 17 1 + 16 13 14 2 + 17 13 21 1 + 18 15 18 1 + 19 15 19 1 + 20 15 20 1 + 21 21 22 1 + 22 21 26 1 + 23 22 23 1 + 24 22 25 1 + 25 22 27 1 + 26 23 24 2 + 27 23 31 1 + 28 25 28 1 + 29 25 29 1 + 30 25 30 1 + 31 31 32 1 + 32 31 36 1 + 33 32 33 1 + 34 32 35 1 + 35 32 37 1 + 36 33 34 2 + 37 33 41 1 + 38 35 38 1 + 39 35 39 1 + 40 35 40 1 + 41 41 42 1 + 42 41 46 1 + 43 42 43 1 + 44 42 45 1 + 45 42 47 1 + 46 43 44 2 + 47 43 51 1 + 48 45 48 1 + 49 45 49 1 + 50 45 50 1 + 51 51 52 1 + 52 51 56 1 + 53 52 53 1 + 54 52 55 1 + 55 52 57 1 + 56 53 54 2 + 57 55 58 1 + 58 55 59 1 + 59 55 60 1 + ::: + } +} + +f_m_ct { + s_m_title + s_m_entry_id + s_m_entry_name + s_m_source_file + i_m_source_file_index + i_m_ct_format + ::: + x_sticks + 2 + x.1 + /tmp/x.pdb + 1 + 2 + m_atom[60] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + i_m_color + s_m_pdb_residue_name + s_m_pdb_atom_name + i_m_atomic_number + i_m_formal_charge + s_m_color_rgb + i_m_secondary_structure + r_m_pdb_occupancy + i_pdb_PDB_serial + ::: + 1 34 1.968000 -1.400000 -2.402000 1 A 38 "ALA " " N " 7 1 2F2FFF 0 1 1 + 2 3 2.644000 -0.106000 -2.402000 1 A 10 "ALA " " CA " 6 0 1EE11E 0 1 2 + 3 2 4.144000 -0.280000 -2.402000 1 A 10 "ALA " " C " 6 0 1EE11E 0 1 3 + 4 15 4.878000 0.354000 -3.168000 1 A 75 "ALA " " O " 8 0 FF5757 0 1 4 + 5 3 2.136000 0.686000 -1.185000 1 A 10 "ALA " " CB " 6 0 1EE11E 0 1 5 + 6 44 2.514000 -2.332000 -2.402000 1 A 21 "ALA " " H " 1 0 FFFFFF 0 1 6 + 7 41 2.376000 0.433000 -3.330000 1 A 21 "ALA " " HA " 1 0 FFFFFF 0 1 7 + 8 41 1.040000 0.836000 -1.221000 1 A 21 "ALA " "1HB " 1 0 FFFFFF 0 1 8 + 9 41 2.360000 0.172000 -0.230000 1 A 21 "ALA " "2HB " 1 0 FFFFFF 0 1 9 + 10 41 2.592000 1.691000 -1.128000 1 A 21 "ALA " "3HB " 1 0 FFFFFF 0 1 10 + 11 25 4.750000 -1.234000 -1.461000 2 A 38 "ALA " " N " 7 0 2F2FFF 1 1 11 + 12 3 6.190000 -1.180000 -1.696000 2 A 10 "ALA " " CA " 6 0 1EE11E 1 1 12 + 13 2 6.515000 -1.493000 -3.137000 2 A 10 "ALA " " C " 6 0 1EE11E 1 1 13 + 14 15 7.296000 -0.799000 -3.799000 2 A 75 "ALA " " O " 8 0 FF5757 1 1 14 + 15 3 6.860000 -2.153000 -0.710000 2 A 10 "ALA " " CB " 6 0 1EE11E 1 1 15 + 16 43 4.234000 -1.850000 -0.740000 2 A 21 "ALA " " H " 1 0 FFFFFF 1 1 16 + 17 41 6.543000 -0.151000 -1.495000 2 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 17 + 18 41 6.642000 -1.886000 0.342000 2 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 18 + 19 41 6.519000 -3.196000 -0.856000 2 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 19 + 20 41 7.960000 -2.153000 -0.816000 2 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 20 + 21 25 5.882000 -2.657000 -3.773000 3 A 38 "ALA " " N " 7 0 2F2FFF 1 1 21 + 22 3 6.384000 -2.698000 -5.144000 3 A 10 "ALA " " CA " 6 0 1EE11E 1 1 22 + 23 2 6.090000 -1.404000 -5.865000 3 A 10 "ALA " " C " 6 0 1EE11E 1 1 23 + 24 15 6.950000 -0.813000 -6.529000 3 A 75 "ALA " " O " 8 0 FF5757 1 1 24 + 25 3 5.758000 -3.921000 -5.834000 3 A 10 "ALA " " CB " 6 0 1EE11E 1 1 25 + 26 43 5.185000 -3.345000 -3.318000 3 A 21 "ALA " " H " 1 0 FFFFFF 1 1 26 + 27 41 7.484000 -2.814000 -5.114000 3 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 27 + 28 41 6.015000 -4.863000 -5.313000 3 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 28 + 29 41 4.652000 -3.861000 -5.866000 3 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 29 + 30 41 6.108000 -4.030000 -6.877000 3 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 30 + 31 25 4.740000 -0.830000 -5.776000 4 A 38 "ALA " " N " 7 0 2F2FFF 1 1 31 + 32 3 4.765000 0.399000 -6.564000 4 A 10 "ALA " " CA " 6 0 1EE11E 1 1 32 + 33 2 5.836000 1.339000 -6.065000 4 A 10 "ALA " " C " 6 0 1EE11E 1 1 33 + 34 15 6.624000 1.903000 -6.833000 4 A 75 "ALA " " O " 8 0 FF5757 1 1 34 + 35 3 3.357000 1.016000 -6.510000 4 A 10 "ALA " " CB " 6 0 1EE11E 1 1 35 + 36 43 3.897000 -1.236000 -5.235000 4 A 21 "ALA " " H " 1 0 FFFFFF 1 1 36 + 37 41 5.015000 0.143000 -7.611000 4 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 37 + 38 41 2.591000 0.328000 -6.915000 4 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 38 + 39 41 3.051000 1.268000 -5.476000 4 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 39 + 40 41 3.292000 1.947000 -7.104000 4 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 40 + 41 25 5.944000 1.593000 -4.621000 5 A 38 "ALA " " N " 7 0 2F2FFF 1 1 41 + 42 3 7.053000 2.527000 -4.451000 5 A 10 "ALA " " CA " 6 0 1EE11E 1 1 42 + 43 2 8.325000 1.970000 -5.045000 5 A 10 "ALA " " C " 6 0 1EE11E 1 1 43 + 44 15 9.056000 2.644000 -5.780000 5 A 75 "ALA " " O " 8 0 FF5757 1 1 44 + 45 3 7.181000 2.832000 -2.949000 5 A 10 "ALA " " CB " 6 0 1EE11E 1 1 45 + 46 43 5.327000 1.172000 -3.841000 5 A 21 "ALA " " H " 1 0 FFFFFF 1 1 46 + 47 41 6.816000 3.459000 -4.998000 5 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 47 + 48 41 6.253000 3.275000 -2.540000 5 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 48 + 49 41 7.394000 1.922000 -2.355000 5 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 49 + 50 41 7.993000 3.553000 -2.743000 5 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 50 + 51 25 8.704000 0.582000 -4.741000 6 A 38 "ALA " " N " 7 0 2F2FFF 0 1 51 + 52 3 9.958000 0.338000 -5.447000 6 A 10 "ALA " " CA " 6 0 1EE11E 0 1 52 + 53 7 9.804000 0.592000 -6.928000 6 A 10 "ALA " " C " 6 0 1EE11E 0 1 53 + 54 15 8.734000 0.968000 -7.421000 6 A 75 "ALA " " O " 8 0 FF5757 0 1 54 + 55 3 10.398000 -1.103000 -5.133000 6 A 10 "ALA " " CB " 6 0 1EE11E 0 1 55 + 56 43 8.163000 -0.116000 -4.120000 6 A 21 "ALA " " H " 1 0 FFFFFF 0 1 56 + 57 41 10.720000 1.045000 -5.071000 6 A 21 "ALA " " HA " 1 0 FFFFFF 0 1 57 + 58 41 10.542000 -1.260000 -4.047000 6 A 21 "ALA " "1HB " 1 0 FFFFFF 0 1 58 + 59 41 9.652000 -1.849000 -5.470000 6 A 21 "ALA " "2HB " 1 0 FFFFFF 0 1 59 + 60 41 11.356000 -1.357000 -5.620000 6 A 21 "ALA " "3HB " 1 0 FFFFFF 0 1 60 + ::: + } + m_bond[118] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + b_m_thin_bond + ::: + 1 1 2 1 2 2 0 + 2 1 6 1 2 2 0 + 3 2 1 1 2 2 0 + 4 2 3 1 2 2 0 + 5 2 5 1 2 2 0 + 6 2 7 1 2 2 0 + 7 3 2 1 2 2 0 + 8 3 4 2 2 2 0 + 9 3 11 1 2 2 0 + 10 4 3 2 2 2 0 + 11 5 2 1 2 2 0 + 12 5 8 1 2 2 0 + 13 5 9 1 2 2 0 + 14 5 10 1 2 2 0 + 15 6 1 1 2 2 0 + 16 7 2 1 2 2 0 + 17 8 5 1 2 2 0 + 18 9 5 1 2 2 0 + 19 10 5 1 2 2 0 + 20 11 3 1 2 2 0 + 21 11 12 1 2 2 0 + 22 11 16 1 2 2 0 + 23 12 11 1 2 2 0 + 24 12 13 1 2 2 0 + 25 12 15 1 2 2 0 + 26 12 17 1 2 2 0 + 27 13 12 1 2 2 0 + 28 13 14 2 2 2 0 + 29 13 21 1 2 2 0 + 30 14 13 2 2 2 0 + 31 15 12 1 2 2 0 + 32 15 18 1 2 2 0 + 33 15 19 1 2 2 0 + 34 15 20 1 2 2 0 + 35 16 11 1 2 2 0 + 36 17 12 1 2 2 0 + 37 18 15 1 2 2 0 + 38 19 15 1 2 2 0 + 39 20 15 1 2 2 0 + 40 21 13 1 2 2 0 + 41 21 22 1 2 2 0 + 42 21 26 1 2 2 0 + 43 22 21 1 2 2 0 + 44 22 23 1 2 2 0 + 45 22 25 1 2 2 0 + 46 22 27 1 2 2 0 + 47 23 22 1 2 2 0 + 48 23 24 2 2 2 0 + 49 23 31 1 2 2 0 + 50 24 23 2 2 2 0 + 51 25 22 1 2 2 0 + 52 25 28 1 2 2 0 + 53 25 29 1 2 2 0 + 54 25 30 1 2 2 0 + 55 26 21 1 2 2 0 + 56 27 22 1 2 2 0 + 57 28 25 1 2 2 0 + 58 29 25 1 2 2 0 + 59 30 25 1 2 2 0 + 60 31 23 1 2 2 0 + 61 31 32 1 2 2 0 + 62 31 36 1 2 2 0 + 63 32 31 1 2 2 0 + 64 32 33 1 2 2 0 + 65 32 35 1 2 2 0 + 66 32 37 1 2 2 0 + 67 33 32 1 2 2 0 + 68 33 34 2 2 2 0 + 69 33 41 1 2 2 0 + 70 34 33 2 2 2 0 + 71 35 32 1 2 2 0 + 72 35 38 1 2 2 0 + 73 35 39 1 2 2 0 + 74 35 40 1 2 2 0 + 75 36 31 1 2 2 0 + 76 37 32 1 2 2 0 + 77 38 35 1 2 2 0 + 78 39 35 1 2 2 0 + 79 40 35 1 2 2 0 + 80 41 33 1 2 2 0 + 81 41 42 1 2 2 0 + 82 41 46 1 2 2 0 + 83 42 41 1 2 2 0 + 84 42 43 1 2 2 0 + 85 42 45 1 2 2 0 + 86 42 47 1 2 2 0 + 87 43 42 1 2 2 0 + 88 43 44 2 2 2 0 + 89 43 51 1 2 2 0 + 90 44 43 2 2 2 0 + 91 45 42 1 2 2 0 + 92 45 48 1 2 2 0 + 93 45 49 1 2 2 0 + 94 45 50 1 2 2 0 + 95 46 41 1 2 2 0 + 96 47 42 1 2 2 0 + 97 48 45 1 2 2 0 + 98 49 45 1 2 2 0 + 99 50 45 1 2 2 0 + 100 51 43 1 2 2 0 + 101 51 52 1 2 2 0 + 102 51 56 1 2 2 0 + 103 52 51 1 2 2 0 + 104 52 53 1 2 2 0 + 105 52 55 1 2 2 0 + 106 52 57 1 2 2 0 + 107 53 52 1 2 2 0 + 108 53 54 2 2 2 0 + 109 54 53 2 2 2 0 + 110 55 52 1 2 2 0 + 111 55 58 1 2 2 0 + 112 55 59 1 2 2 0 + 113 55 60 1 2 2 0 + 114 56 51 1 2 2 0 + 115 57 52 1 2 2 0 + 116 58 55 1 2 2 0 + 117 59 55 1 2 2 0 + 118 60 55 1 2 2 0 + ::: + } +} + +f_m_ct { + s_m_title + s_m_entry_id + s_m_entry_name + s_m_source_file + i_m_source_file_index + i_m_ct_format + ::: + x_cartoon + 3 + x.1 + /tmp/x.pdb + 1 + 2 + m_atom[60] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + i_m_color + s_m_pdb_residue_name + s_m_pdb_atom_name + i_m_atomic_number + i_m_formal_charge + i_m_visibility + s_m_color_rgb + i_m_secondary_structure + i_m_ribbon_style + i_m_ribbon_color + s_m_ribbon_color_rgb + r_m_pdb_occupancy + i_pdb_PDB_serial + ::: + 1 34 1.968000 -1.400000 -2.402000 1 A 38 "ALA " " N " 7 1 0 2F2FFF 0 1 1 <> 1 1 + 2 3 2.644000 -0.106000 -2.402000 1 A 10 "ALA " " CA " 6 0 0 1EE11E 0 1 -2 A0A0A0 1 2 + 3 2 4.144000 -0.280000 -2.402000 1 A 10 "ALA " " C " 6 0 0 1EE11E 0 1 1 <> 1 3 + 4 15 4.878000 0.354000 -3.168000 1 A 75 "ALA " " O " 8 0 0 FF5757 0 1 1 <> 1 4 + 5 3 2.136000 0.686000 -1.185000 1 A 10 "ALA " " CB " 6 0 0 1EE11E 0 1 1 <> 1 5 + 6 44 2.514000 -2.332000 -2.402000 1 A 21 "ALA " " H " 1 0 0 FFFFFF 0 1 1 <> 1 6 + 7 41 2.376000 0.433000 -3.330000 1 A 21 "ALA " " HA " 1 0 0 FFFFFF 0 1 1 <> 1 7 + 8 41 1.040000 0.836000 -1.221000 1 A 21 "ALA " "1HB " 1 0 0 FFFFFF 0 1 1 <> 1 8 + 9 41 2.360000 0.172000 -0.230000 1 A 21 "ALA " "2HB " 1 0 0 FFFFFF 0 1 1 <> 1 9 + 10 41 2.592000 1.691000 -1.128000 1 A 21 "ALA " "3HB " 1 0 0 FFFFFF 0 1 1 <> 1 10 + 11 25 4.750000 -1.234000 -1.461000 2 A 38 "ALA " " N " 7 0 0 2F2FFF 1 1 1 <> 1 11 + 12 3 6.190000 -1.180000 -1.696000 2 A 10 "ALA " " CA " 6 0 0 1EE11E 1 1 -16 E11E1E 1 12 + 13 2 6.515000 -1.493000 -3.137000 2 A 10 "ALA " " C " 6 0 0 1EE11E 1 1 1 <> 1 13 + 14 15 7.296000 -0.799000 -3.799000 2 A 75 "ALA " " O " 8 0 0 FF5757 1 1 1 <> 1 14 + 15 3 6.860000 -2.153000 -0.710000 2 A 10 "ALA " " CB " 6 0 0 1EE11E 1 1 1 <> 1 15 + 16 43 4.234000 -1.850000 -0.740000 2 A 21 "ALA " " H " 1 0 0 FFFFFF 1 1 1 <> 1 16 + 17 41 6.543000 -0.151000 -1.495000 2 A 21 "ALA " " HA " 1 0 0 FFFFFF 1 1 1 <> 1 17 + 18 41 6.642000 -1.886000 0.342000 2 A 21 "ALA " "1HB " 1 0 0 FFFFFF 1 1 1 <> 1 18 + 19 41 6.519000 -3.196000 -0.856000 2 A 21 "ALA " "2HB " 1 0 0 FFFFFF 1 1 1 <> 1 19 + 20 41 7.960000 -2.153000 -0.816000 2 A 21 "ALA " "3HB " 1 0 0 FFFFFF 1 1 1 <> 1 20 + 21 25 5.882000 -2.657000 -3.773000 3 A 38 "ALA " " N " 7 0 0 2F2FFF 1 1 1 <> 1 21 + 22 3 6.384000 -2.698000 -5.144000 3 A 10 "ALA " " CA " 6 0 0 1EE11E 1 1 -16 E11E1E 1 22 + 23 2 6.090000 -1.404000 -5.865000 3 A 10 "ALA " " C " 6 0 0 1EE11E 1 1 1 <> 1 23 + 24 15 6.950000 -0.813000 -6.529000 3 A 75 "ALA " " O " 8 0 0 FF5757 1 1 1 <> 1 24 + 25 3 5.758000 -3.921000 -5.834000 3 A 10 "ALA " " CB " 6 0 0 1EE11E 1 1 1 <> 1 25 + 26 43 5.185000 -3.345000 -3.318000 3 A 21 "ALA " " H " 1 0 0 FFFFFF 1 1 1 <> 1 26 + 27 41 7.484000 -2.814000 -5.114000 3 A 21 "ALA " " HA " 1 0 0 FFFFFF 1 1 1 <> 1 27 + 28 41 6.015000 -4.863000 -5.313000 3 A 21 "ALA " "1HB " 1 0 0 FFFFFF 1 1 1 <> 1 28 + 29 41 4.652000 -3.861000 -5.866000 3 A 21 "ALA " "2HB " 1 0 0 FFFFFF 1 1 1 <> 1 29 + 30 41 6.108000 -4.030000 -6.877000 3 A 21 "ALA " "3HB " 1 0 0 FFFFFF 1 1 1 <> 1 30 + 31 25 4.740000 -0.830000 -5.776000 4 A 38 "ALA " " N " 7 0 0 2F2FFF 1 1 1 <> 1 31 + 32 3 4.765000 0.399000 -6.564000 4 A 10 "ALA " " CA " 6 0 0 1EE11E 1 1 -16 E11E1E 1 32 + 33 2 5.836000 1.339000 -6.065000 4 A 10 "ALA " " C " 6 0 0 1EE11E 1 1 1 <> 1 33 + 34 15 6.624000 1.903000 -6.833000 4 A 75 "ALA " " O " 8 0 0 FF5757 1 1 1 <> 1 34 + 35 3 3.357000 1.016000 -6.510000 4 A 10 "ALA " " CB " 6 0 0 1EE11E 1 1 1 <> 1 35 + 36 43 3.897000 -1.236000 -5.235000 4 A 21 "ALA " " H " 1 0 0 FFFFFF 1 1 1 <> 1 36 + 37 41 5.015000 0.143000 -7.611000 4 A 21 "ALA " " HA " 1 0 0 FFFFFF 1 1 1 <> 1 37 + 38 41 2.591000 0.328000 -6.915000 4 A 21 "ALA " "1HB " 1 0 0 FFFFFF 1 1 1 <> 1 38 + 39 41 3.051000 1.268000 -5.476000 4 A 21 "ALA " "2HB " 1 0 0 FFFFFF 1 1 1 <> 1 39 + 40 41 3.292000 1.947000 -7.104000 4 A 21 "ALA " "3HB " 1 0 0 FFFFFF 1 1 1 <> 1 40 + 41 25 5.944000 1.593000 -4.621000 5 A 38 "ALA " " N " 7 0 0 2F2FFF 1 1 1 <> 1 41 + 42 3 7.053000 2.527000 -4.451000 5 A 10 "ALA " " CA " 6 0 0 1EE11E 1 1 -16 E11E1E 1 42 + 43 2 8.325000 1.970000 -5.045000 5 A 10 "ALA " " C " 6 0 0 1EE11E 1 1 1 <> 1 43 + 44 15 9.056000 2.644000 -5.780000 5 A 75 "ALA " " O " 8 0 0 FF5757 1 1 1 <> 1 44 + 45 3 7.181000 2.832000 -2.949000 5 A 10 "ALA " " CB " 6 0 0 1EE11E 1 1 1 <> 1 45 + 46 43 5.327000 1.172000 -3.841000 5 A 21 "ALA " " H " 1 0 0 FFFFFF 1 1 1 <> 1 46 + 47 41 6.816000 3.459000 -4.998000 5 A 21 "ALA " " HA " 1 0 0 FFFFFF 1 1 1 <> 1 47 + 48 41 6.253000 3.275000 -2.540000 5 A 21 "ALA " "1HB " 1 0 0 FFFFFF 1 1 1 <> 1 48 + 49 41 7.394000 1.922000 -2.355000 5 A 21 "ALA " "2HB " 1 0 0 FFFFFF 1 1 1 <> 1 49 + 50 41 7.993000 3.553000 -2.743000 5 A 21 "ALA " "3HB " 1 0 0 FFFFFF 1 1 1 <> 1 50 + 51 25 8.704000 0.582000 -4.741000 6 A 38 "ALA " " N " 7 0 0 2F2FFF 0 1 1 <> 1 51 + 52 3 9.958000 0.338000 -5.447000 6 A 10 "ALA " " CA " 6 0 0 1EE11E 0 1 -2 A0A0A0 1 52 + 53 7 9.804000 0.592000 -6.928000 6 A 10 "ALA " " C " 6 0 0 1EE11E 0 1 1 <> 1 53 + 54 15 8.734000 0.968000 -7.421000 6 A 75 "ALA " " O " 8 0 0 FF5757 0 1 1 <> 1 54 + 55 3 10.398000 -1.103000 -5.133000 6 A 10 "ALA " " CB " 6 0 0 1EE11E 0 1 1 <> 1 55 + 56 43 8.163000 -0.116000 -4.120000 6 A 21 "ALA " " H " 1 0 0 FFFFFF 0 1 1 <> 1 56 + 57 41 10.720000 1.045000 -5.071000 6 A 21 "ALA " " HA " 1 0 0 FFFFFF 0 1 1 <> 1 57 + 58 41 10.542000 -1.260000 -4.047000 6 A 21 "ALA " "1HB " 1 0 0 FFFFFF 0 1 1 <> 1 58 + 59 41 9.652000 -1.849000 -5.470000 6 A 21 "ALA " "2HB " 1 0 0 FFFFFF 0 1 1 <> 1 59 + 60 41 11.356000 -1.357000 -5.620000 6 A 21 "ALA " "3HB " 1 0 0 FFFFFF 0 1 1 <> 1 60 + ::: + } + m_bond[59] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + ::: + 1 1 2 1 + 2 1 6 1 + 3 2 3 1 + 4 2 5 1 + 5 2 7 1 + 6 3 4 2 + 7 3 11 1 + 8 5 8 1 + 9 5 9 1 + 10 5 10 1 + 11 11 12 1 + 12 11 16 1 + 13 12 13 1 + 14 12 15 1 + 15 12 17 1 + 16 13 14 2 + 17 13 21 1 + 18 15 18 1 + 19 15 19 1 + 20 15 20 1 + 21 21 22 1 + 22 21 26 1 + 23 22 23 1 + 24 22 25 1 + 25 22 27 1 + 26 23 24 2 + 27 23 31 1 + 28 25 28 1 + 29 25 29 1 + 30 25 30 1 + 31 31 32 1 + 32 31 36 1 + 33 32 33 1 + 34 32 35 1 + 35 32 37 1 + 36 33 34 2 + 37 33 41 1 + 38 35 38 1 + 39 35 39 1 + 40 35 40 1 + 41 41 42 1 + 42 41 46 1 + 43 42 43 1 + 44 42 45 1 + 45 42 47 1 + 46 43 44 2 + 47 43 51 1 + 48 45 48 1 + 49 45 49 1 + 50 45 50 1 + 51 51 52 1 + 52 51 56 1 + 53 52 53 1 + 54 52 55 1 + 55 52 57 1 + 56 53 54 2 + 57 55 58 1 + 58 55 59 1 + 59 55 60 1 + ::: + } +} + +f_m_ct { + s_m_title + s_m_entry_id + s_m_entry_name + s_m_source_file + i_m_source_file_index + i_m_ct_format + ::: + x_cart_lines + 4 + x.1 + /tmp/x.pdb + 1 + 2 + m_atom[60] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + i_m_color + s_m_pdb_residue_name + s_m_pdb_atom_name + i_m_atomic_number + i_m_formal_charge + s_m_color_rgb + i_m_secondary_structure + i_m_ribbon_style + i_m_ribbon_color + s_m_ribbon_color_rgb + r_m_pdb_occupancy + i_pdb_PDB_serial + ::: + 1 34 1.968000 -1.400000 -2.402000 1 A 38 "ALA " " N " 7 1 2F2FFF 0 1 1 <> 1 1 + 2 3 2.644000 -0.106000 -2.402000 1 A 10 "ALA " " CA " 6 0 1EE11E 0 1 -2 A0A0A0 1 2 + 3 2 4.144000 -0.280000 -2.402000 1 A 10 "ALA " " C " 6 0 1EE11E 0 1 1 <> 1 3 + 4 15 4.878000 0.354000 -3.168000 1 A 75 "ALA " " O " 8 0 FF5757 0 1 1 <> 1 4 + 5 3 2.136000 0.686000 -1.185000 1 A 10 "ALA " " CB " 6 0 1EE11E 0 1 1 <> 1 5 + 6 44 2.514000 -2.332000 -2.402000 1 A 21 "ALA " " H " 1 0 FFFFFF 0 1 1 <> 1 6 + 7 41 2.376000 0.433000 -3.330000 1 A 21 "ALA " " HA " 1 0 FFFFFF 0 1 1 <> 1 7 + 8 41 1.040000 0.836000 -1.221000 1 A 21 "ALA " "1HB " 1 0 FFFFFF 0 1 1 <> 1 8 + 9 41 2.360000 0.172000 -0.230000 1 A 21 "ALA " "2HB " 1 0 FFFFFF 0 1 1 <> 1 9 + 10 41 2.592000 1.691000 -1.128000 1 A 21 "ALA " "3HB " 1 0 FFFFFF 0 1 1 <> 1 10 + 11 25 4.750000 -1.234000 -1.461000 2 A 38 "ALA " " N " 7 0 2F2FFF 1 1 1 <> 1 11 + 12 3 6.190000 -1.180000 -1.696000 2 A 10 "ALA " " CA " 6 0 1EE11E 1 1 -16 E11E1E 1 12 + 13 2 6.515000 -1.493000 -3.137000 2 A 10 "ALA " " C " 6 0 1EE11E 1 1 1 <> 1 13 + 14 15 7.296000 -0.799000 -3.799000 2 A 75 "ALA " " O " 8 0 FF5757 1 1 1 <> 1 14 + 15 3 6.860000 -2.153000 -0.710000 2 A 10 "ALA " " CB " 6 0 1EE11E 1 1 1 <> 1 15 + 16 43 4.234000 -1.850000 -0.740000 2 A 21 "ALA " " H " 1 0 FFFFFF 1 1 1 <> 1 16 + 17 41 6.543000 -0.151000 -1.495000 2 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 1 <> 1 17 + 18 41 6.642000 -1.886000 0.342000 2 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 1 <> 1 18 + 19 41 6.519000 -3.196000 -0.856000 2 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 1 <> 1 19 + 20 41 7.960000 -2.153000 -0.816000 2 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 1 <> 1 20 + 21 25 5.882000 -2.657000 -3.773000 3 A 38 "ALA " " N " 7 0 2F2FFF 1 1 1 <> 1 21 + 22 3 6.384000 -2.698000 -5.144000 3 A 10 "ALA " " CA " 6 0 1EE11E 1 1 -16 E11E1E 1 22 + 23 2 6.090000 -1.404000 -5.865000 3 A 10 "ALA " " C " 6 0 1EE11E 1 1 1 <> 1 23 + 24 15 6.950000 -0.813000 -6.529000 3 A 75 "ALA " " O " 8 0 FF5757 1 1 1 <> 1 24 + 25 3 5.758000 -3.921000 -5.834000 3 A 10 "ALA " " CB " 6 0 1EE11E 1 1 1 <> 1 25 + 26 43 5.185000 -3.345000 -3.318000 3 A 21 "ALA " " H " 1 0 FFFFFF 1 1 1 <> 1 26 + 27 41 7.484000 -2.814000 -5.114000 3 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 1 <> 1 27 + 28 41 6.015000 -4.863000 -5.313000 3 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 1 <> 1 28 + 29 41 4.652000 -3.861000 -5.866000 3 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 1 <> 1 29 + 30 41 6.108000 -4.030000 -6.877000 3 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 1 <> 1 30 + 31 25 4.740000 -0.830000 -5.776000 4 A 38 "ALA " " N " 7 0 2F2FFF 1 1 1 <> 1 31 + 32 3 4.765000 0.399000 -6.564000 4 A 10 "ALA " " CA " 6 0 1EE11E 1 1 -16 E11E1E 1 32 + 33 2 5.836000 1.339000 -6.065000 4 A 10 "ALA " " C " 6 0 1EE11E 1 1 1 <> 1 33 + 34 15 6.624000 1.903000 -6.833000 4 A 75 "ALA " " O " 8 0 FF5757 1 1 1 <> 1 34 + 35 3 3.357000 1.016000 -6.510000 4 A 10 "ALA " " CB " 6 0 1EE11E 1 1 1 <> 1 35 + 36 43 3.897000 -1.236000 -5.235000 4 A 21 "ALA " " H " 1 0 FFFFFF 1 1 1 <> 1 36 + 37 41 5.015000 0.143000 -7.611000 4 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 1 <> 1 37 + 38 41 2.591000 0.328000 -6.915000 4 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 1 <> 1 38 + 39 41 3.051000 1.268000 -5.476000 4 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 1 <> 1 39 + 40 41 3.292000 1.947000 -7.104000 4 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 1 <> 1 40 + 41 25 5.944000 1.593000 -4.621000 5 A 38 "ALA " " N " 7 0 2F2FFF 1 1 1 <> 1 41 + 42 3 7.053000 2.527000 -4.451000 5 A 10 "ALA " " CA " 6 0 1EE11E 1 1 -16 E11E1E 1 42 + 43 2 8.325000 1.970000 -5.045000 5 A 10 "ALA " " C " 6 0 1EE11E 1 1 1 <> 1 43 + 44 15 9.056000 2.644000 -5.780000 5 A 75 "ALA " " O " 8 0 FF5757 1 1 1 <> 1 44 + 45 3 7.181000 2.832000 -2.949000 5 A 10 "ALA " " CB " 6 0 1EE11E 1 1 1 <> 1 45 + 46 43 5.327000 1.172000 -3.841000 5 A 21 "ALA " " H " 1 0 FFFFFF 1 1 1 <> 1 46 + 47 41 6.816000 3.459000 -4.998000 5 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 1 <> 1 47 + 48 41 6.253000 3.275000 -2.540000 5 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 1 <> 1 48 + 49 41 7.394000 1.922000 -2.355000 5 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 1 <> 1 49 + 50 41 7.993000 3.553000 -2.743000 5 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 1 <> 1 50 + 51 25 8.704000 0.582000 -4.741000 6 A 38 "ALA " " N " 7 0 2F2FFF 0 1 1 <> 1 51 + 52 3 9.958000 0.338000 -5.447000 6 A 10 "ALA " " CA " 6 0 1EE11E 0 1 -2 A0A0A0 1 52 + 53 7 9.804000 0.592000 -6.928000 6 A 10 "ALA " " C " 6 0 1EE11E 0 1 1 <> 1 53 + 54 15 8.734000 0.968000 -7.421000 6 A 75 "ALA " " O " 8 0 FF5757 0 1 1 <> 1 54 + 55 3 10.398000 -1.103000 -5.133000 6 A 10 "ALA " " CB " 6 0 1EE11E 0 1 1 <> 1 55 + 56 43 8.163000 -0.116000 -4.120000 6 A 21 "ALA " " H " 1 0 FFFFFF 0 1 1 <> 1 56 + 57 41 10.720000 1.045000 -5.071000 6 A 21 "ALA " " HA " 1 0 FFFFFF 0 1 1 <> 1 57 + 58 41 10.542000 -1.260000 -4.047000 6 A 21 "ALA " "1HB " 1 0 FFFFFF 0 1 1 <> 1 58 + 59 41 9.652000 -1.849000 -5.470000 6 A 21 "ALA " "2HB " 1 0 FFFFFF 0 1 1 <> 1 59 + 60 41 11.356000 -1.357000 -5.620000 6 A 21 "ALA " "3HB " 1 0 FFFFFF 0 1 1 <> 1 60 + ::: + } + m_bond[59] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + ::: + 1 1 2 1 + 2 1 6 1 + 3 2 3 1 + 4 2 5 1 + 5 2 7 1 + 6 3 4 2 + 7 3 11 1 + 8 5 8 1 + 9 5 9 1 + 10 5 10 1 + 11 11 12 1 + 12 11 16 1 + 13 12 13 1 + 14 12 15 1 + 15 12 17 1 + 16 13 14 2 + 17 13 21 1 + 18 15 18 1 + 19 15 19 1 + 20 15 20 1 + 21 21 22 1 + 22 21 26 1 + 23 22 23 1 + 24 22 25 1 + 25 22 27 1 + 26 23 24 2 + 27 23 31 1 + 28 25 28 1 + 29 25 29 1 + 30 25 30 1 + 31 31 32 1 + 32 31 36 1 + 33 32 33 1 + 34 32 35 1 + 35 32 37 1 + 36 33 34 2 + 37 33 41 1 + 38 35 38 1 + 39 35 39 1 + 40 35 40 1 + 41 41 42 1 + 42 41 46 1 + 43 42 43 1 + 44 42 45 1 + 45 42 47 1 + 46 43 44 2 + 47 43 51 1 + 48 45 48 1 + 49 45 49 1 + 50 45 50 1 + 51 51 52 1 + 52 51 56 1 + 53 52 53 1 + 54 52 55 1 + 55 52 57 1 + 56 53 54 2 + 57 55 58 1 + 58 55 59 1 + 59 55 60 1 + ::: + } +} + +f_m_ct { + s_m_title + s_m_entry_id + s_m_entry_name + s_m_source_file + i_m_source_file_index + i_m_ct_format + ::: + x_spheres + 5 + x.1 + /tmp/x.pdb + 1 + 2 + m_atom[60] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + i_m_color + s_m_pdb_residue_name + s_m_pdb_atom_name + i_m_atomic_number + i_m_formal_charge + i_m_representation + s_m_color_rgb + i_m_secondary_structure + r_m_pdb_occupancy + i_pdb_PDB_serial + ::: + 1 34 1.968000 -1.400000 -2.402000 1 A 38 "ALA " " N " 7 1 2 2F2FFF 0 1 1 + 2 3 2.644000 -0.106000 -2.402000 1 A 10 "ALA " " CA " 6 0 2 1EE11E 0 1 2 + 3 2 4.144000 -0.280000 -2.402000 1 A 10 "ALA " " C " 6 0 2 1EE11E 0 1 3 + 4 15 4.878000 0.354000 -3.168000 1 A 75 "ALA " " O " 8 0 2 FF5757 0 1 4 + 5 3 2.136000 0.686000 -1.185000 1 A 10 "ALA " " CB " 6 0 2 1EE11E 0 1 5 + 6 44 2.514000 -2.332000 -2.402000 1 A 21 "ALA " " H " 1 0 2 FFFFFF 0 1 6 + 7 41 2.376000 0.433000 -3.330000 1 A 21 "ALA " " HA " 1 0 2 FFFFFF 0 1 7 + 8 41 1.040000 0.836000 -1.221000 1 A 21 "ALA " "1HB " 1 0 2 FFFFFF 0 1 8 + 9 41 2.360000 0.172000 -0.230000 1 A 21 "ALA " "2HB " 1 0 2 FFFFFF 0 1 9 + 10 41 2.592000 1.691000 -1.128000 1 A 21 "ALA " "3HB " 1 0 2 FFFFFF 0 1 10 + 11 25 4.750000 -1.234000 -1.461000 2 A 38 "ALA " " N " 7 0 2 2F2FFF 1 1 11 + 12 3 6.190000 -1.180000 -1.696000 2 A 10 "ALA " " CA " 6 0 2 1EE11E 1 1 12 + 13 2 6.515000 -1.493000 -3.137000 2 A 10 "ALA " " C " 6 0 2 1EE11E 1 1 13 + 14 15 7.296000 -0.799000 -3.799000 2 A 75 "ALA " " O " 8 0 2 FF5757 1 1 14 + 15 3 6.860000 -2.153000 -0.710000 2 A 10 "ALA " " CB " 6 0 2 1EE11E 1 1 15 + 16 43 4.234000 -1.850000 -0.740000 2 A 21 "ALA " " H " 1 0 2 FFFFFF 1 1 16 + 17 41 6.543000 -0.151000 -1.495000 2 A 21 "ALA " " HA " 1 0 2 FFFFFF 1 1 17 + 18 41 6.642000 -1.886000 0.342000 2 A 21 "ALA " "1HB " 1 0 2 FFFFFF 1 1 18 + 19 41 6.519000 -3.196000 -0.856000 2 A 21 "ALA " "2HB " 1 0 2 FFFFFF 1 1 19 + 20 41 7.960000 -2.153000 -0.816000 2 A 21 "ALA " "3HB " 1 0 2 FFFFFF 1 1 20 + 21 25 5.882000 -2.657000 -3.773000 3 A 38 "ALA " " N " 7 0 2 2F2FFF 1 1 21 + 22 3 6.384000 -2.698000 -5.144000 3 A 10 "ALA " " CA " 6 0 2 1EE11E 1 1 22 + 23 2 6.090000 -1.404000 -5.865000 3 A 10 "ALA " " C " 6 0 2 1EE11E 1 1 23 + 24 15 6.950000 -0.813000 -6.529000 3 A 75 "ALA " " O " 8 0 2 FF5757 1 1 24 + 25 3 5.758000 -3.921000 -5.834000 3 A 10 "ALA " " CB " 6 0 2 1EE11E 1 1 25 + 26 43 5.185000 -3.345000 -3.318000 3 A 21 "ALA " " H " 1 0 2 FFFFFF 1 1 26 + 27 41 7.484000 -2.814000 -5.114000 3 A 21 "ALA " " HA " 1 0 2 FFFFFF 1 1 27 + 28 41 6.015000 -4.863000 -5.313000 3 A 21 "ALA " "1HB " 1 0 2 FFFFFF 1 1 28 + 29 41 4.652000 -3.861000 -5.866000 3 A 21 "ALA " "2HB " 1 0 2 FFFFFF 1 1 29 + 30 41 6.108000 -4.030000 -6.877000 3 A 21 "ALA " "3HB " 1 0 2 FFFFFF 1 1 30 + 31 25 4.740000 -0.830000 -5.776000 4 A 38 "ALA " " N " 7 0 2 2F2FFF 1 1 31 + 32 3 4.765000 0.399000 -6.564000 4 A 10 "ALA " " CA " 6 0 2 1EE11E 1 1 32 + 33 2 5.836000 1.339000 -6.065000 4 A 10 "ALA " " C " 6 0 2 1EE11E 1 1 33 + 34 15 6.624000 1.903000 -6.833000 4 A 75 "ALA " " O " 8 0 2 FF5757 1 1 34 + 35 3 3.357000 1.016000 -6.510000 4 A 10 "ALA " " CB " 6 0 2 1EE11E 1 1 35 + 36 43 3.897000 -1.236000 -5.235000 4 A 21 "ALA " " H " 1 0 2 FFFFFF 1 1 36 + 37 41 5.015000 0.143000 -7.611000 4 A 21 "ALA " " HA " 1 0 2 FFFFFF 1 1 37 + 38 41 2.591000 0.328000 -6.915000 4 A 21 "ALA " "1HB " 1 0 2 FFFFFF 1 1 38 + 39 41 3.051000 1.268000 -5.476000 4 A 21 "ALA " "2HB " 1 0 2 FFFFFF 1 1 39 + 40 41 3.292000 1.947000 -7.104000 4 A 21 "ALA " "3HB " 1 0 2 FFFFFF 1 1 40 + 41 25 5.944000 1.593000 -4.621000 5 A 38 "ALA " " N " 7 0 2 2F2FFF 1 1 41 + 42 3 7.053000 2.527000 -4.451000 5 A 10 "ALA " " CA " 6 0 2 1EE11E 1 1 42 + 43 2 8.325000 1.970000 -5.045000 5 A 10 "ALA " " C " 6 0 2 1EE11E 1 1 43 + 44 15 9.056000 2.644000 -5.780000 5 A 75 "ALA " " O " 8 0 2 FF5757 1 1 44 + 45 3 7.181000 2.832000 -2.949000 5 A 10 "ALA " " CB " 6 0 2 1EE11E 1 1 45 + 46 43 5.327000 1.172000 -3.841000 5 A 21 "ALA " " H " 1 0 2 FFFFFF 1 1 46 + 47 41 6.816000 3.459000 -4.998000 5 A 21 "ALA " " HA " 1 0 2 FFFFFF 1 1 47 + 48 41 6.253000 3.275000 -2.540000 5 A 21 "ALA " "1HB " 1 0 2 FFFFFF 1 1 48 + 49 41 7.394000 1.922000 -2.355000 5 A 21 "ALA " "2HB " 1 0 2 FFFFFF 1 1 49 + 50 41 7.993000 3.553000 -2.743000 5 A 21 "ALA " "3HB " 1 0 2 FFFFFF 1 1 50 + 51 25 8.704000 0.582000 -4.741000 6 A 38 "ALA " " N " 7 0 2 2F2FFF 0 1 51 + 52 3 9.958000 0.338000 -5.447000 6 A 10 "ALA " " CA " 6 0 2 1EE11E 0 1 52 + 53 7 9.804000 0.592000 -6.928000 6 A 10 "ALA " " C " 6 0 2 1EE11E 0 1 53 + 54 15 8.734000 0.968000 -7.421000 6 A 75 "ALA " " O " 8 0 2 FF5757 0 1 54 + 55 3 10.398000 -1.103000 -5.133000 6 A 10 "ALA " " CB " 6 0 2 1EE11E 0 1 55 + 56 43 8.163000 -0.116000 -4.120000 6 A 21 "ALA " " H " 1 0 2 FFFFFF 0 1 56 + 57 41 10.720000 1.045000 -5.071000 6 A 21 "ALA " " HA " 1 0 2 FFFFFF 0 1 57 + 58 41 10.542000 -1.260000 -4.047000 6 A 21 "ALA " "1HB " 1 0 2 FFFFFF 0 1 58 + 59 41 9.652000 -1.849000 -5.470000 6 A 21 "ALA " "2HB " 1 0 2 FFFFFF 0 1 59 + 60 41 11.356000 -1.357000 -5.620000 6 A 21 "ALA " "3HB " 1 0 2 FFFFFF 0 1 60 + ::: + } + m_bond[59] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 2 1 0 0 + 2 1 6 1 0 0 + 3 2 3 1 0 0 + 4 2 5 1 0 0 + 5 2 7 1 0 0 + 6 3 4 2 0 0 + 7 3 11 1 0 0 + 8 5 8 1 0 0 + 9 5 9 1 0 0 + 10 5 10 1 0 0 + 11 11 12 1 0 0 + 12 11 16 1 0 0 + 13 12 13 1 0 0 + 14 12 15 1 0 0 + 15 12 17 1 0 0 + 16 13 14 2 0 0 + 17 13 21 1 0 0 + 18 15 18 1 0 0 + 19 15 19 1 0 0 + 20 15 20 1 0 0 + 21 21 22 1 0 0 + 22 21 26 1 0 0 + 23 22 23 1 0 0 + 24 22 25 1 0 0 + 25 22 27 1 0 0 + 26 23 24 2 0 0 + 27 23 31 1 0 0 + 28 25 28 1 0 0 + 29 25 29 1 0 0 + 30 25 30 1 0 0 + 31 31 32 1 0 0 + 32 31 36 1 0 0 + 33 32 33 1 0 0 + 34 32 35 1 0 0 + 35 32 37 1 0 0 + 36 33 34 2 0 0 + 37 33 41 1 0 0 + 38 35 38 1 0 0 + 39 35 39 1 0 0 + 40 35 40 1 0 0 + 41 41 42 1 0 0 + 42 41 46 1 0 0 + 43 42 43 1 0 0 + 44 42 45 1 0 0 + 45 42 47 1 0 0 + 46 43 44 2 0 0 + 47 43 51 1 0 0 + 48 45 48 1 0 0 + 49 45 49 1 0 0 + 50 45 50 1 0 0 + 51 51 52 1 0 0 + 52 51 56 1 0 0 + 53 52 53 1 0 0 + 54 52 55 1 0 0 + 55 52 57 1 0 0 + 56 53 54 2 0 0 + 57 55 58 1 0 0 + 58 55 59 1 0 0 + 59 55 60 1 0 0 + ::: + } +} + +f_m_ct { + s_m_title + s_m_entry_id + s_m_entry_name + s_m_source_file + i_m_source_file_index + i_m_ct_format + ::: + x_thinsticks + 6 + x.1 + /tmp/x.pdb + 1 + 2 + m_atom[60] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + i_m_color + s_m_pdb_residue_name + s_m_pdb_atom_name + i_m_atomic_number + i_m_formal_charge + s_m_color_rgb + i_m_secondary_structure + r_m_pdb_occupancy + i_pdb_PDB_serial + ::: + 1 34 1.968000 -1.400000 -2.402000 1 A 38 "ALA " " N " 7 1 2F2FFF 0 1 1 + 2 3 2.644000 -0.106000 -2.402000 1 A 10 "ALA " " CA " 6 0 1EE11E 0 1 2 + 3 2 4.144000 -0.280000 -2.402000 1 A 10 "ALA " " C " 6 0 1EE11E 0 1 3 + 4 15 4.878000 0.354000 -3.168000 1 A 75 "ALA " " O " 8 0 FF5757 0 1 4 + 5 3 2.136000 0.686000 -1.185000 1 A 10 "ALA " " CB " 6 0 1EE11E 0 1 5 + 6 44 2.514000 -2.332000 -2.402000 1 A 21 "ALA " " H " 1 0 FFFFFF 0 1 6 + 7 41 2.376000 0.433000 -3.330000 1 A 21 "ALA " " HA " 1 0 FFFFFF 0 1 7 + 8 41 1.040000 0.836000 -1.221000 1 A 21 "ALA " "1HB " 1 0 FFFFFF 0 1 8 + 9 41 2.360000 0.172000 -0.230000 1 A 21 "ALA " "2HB " 1 0 FFFFFF 0 1 9 + 10 41 2.592000 1.691000 -1.128000 1 A 21 "ALA " "3HB " 1 0 FFFFFF 0 1 10 + 11 25 4.750000 -1.234000 -1.461000 2 A 38 "ALA " " N " 7 0 2F2FFF 1 1 11 + 12 3 6.190000 -1.180000 -1.696000 2 A 10 "ALA " " CA " 6 0 1EE11E 1 1 12 + 13 2 6.515000 -1.493000 -3.137000 2 A 10 "ALA " " C " 6 0 1EE11E 1 1 13 + 14 15 7.296000 -0.799000 -3.799000 2 A 75 "ALA " " O " 8 0 FF5757 1 1 14 + 15 3 6.860000 -2.153000 -0.710000 2 A 10 "ALA " " CB " 6 0 1EE11E 1 1 15 + 16 43 4.234000 -1.850000 -0.740000 2 A 21 "ALA " " H " 1 0 FFFFFF 1 1 16 + 17 41 6.543000 -0.151000 -1.495000 2 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 17 + 18 41 6.642000 -1.886000 0.342000 2 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 18 + 19 41 6.519000 -3.196000 -0.856000 2 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 19 + 20 41 7.960000 -2.153000 -0.816000 2 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 20 + 21 25 5.882000 -2.657000 -3.773000 3 A 38 "ALA " " N " 7 0 2F2FFF 1 1 21 + 22 3 6.384000 -2.698000 -5.144000 3 A 10 "ALA " " CA " 6 0 1EE11E 1 1 22 + 23 2 6.090000 -1.404000 -5.865000 3 A 10 "ALA " " C " 6 0 1EE11E 1 1 23 + 24 15 6.950000 -0.813000 -6.529000 3 A 75 "ALA " " O " 8 0 FF5757 1 1 24 + 25 3 5.758000 -3.921000 -5.834000 3 A 10 "ALA " " CB " 6 0 1EE11E 1 1 25 + 26 43 5.185000 -3.345000 -3.318000 3 A 21 "ALA " " H " 1 0 FFFFFF 1 1 26 + 27 41 7.484000 -2.814000 -5.114000 3 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 27 + 28 41 6.015000 -4.863000 -5.313000 3 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 28 + 29 41 4.652000 -3.861000 -5.866000 3 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 29 + 30 41 6.108000 -4.030000 -6.877000 3 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 30 + 31 25 4.740000 -0.830000 -5.776000 4 A 38 "ALA " " N " 7 0 2F2FFF 1 1 31 + 32 3 4.765000 0.399000 -6.564000 4 A 10 "ALA " " CA " 6 0 1EE11E 1 1 32 + 33 2 5.836000 1.339000 -6.065000 4 A 10 "ALA " " C " 6 0 1EE11E 1 1 33 + 34 15 6.624000 1.903000 -6.833000 4 A 75 "ALA " " O " 8 0 FF5757 1 1 34 + 35 3 3.357000 1.016000 -6.510000 4 A 10 "ALA " " CB " 6 0 1EE11E 1 1 35 + 36 43 3.897000 -1.236000 -5.235000 4 A 21 "ALA " " H " 1 0 FFFFFF 1 1 36 + 37 41 5.015000 0.143000 -7.611000 4 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 37 + 38 41 2.591000 0.328000 -6.915000 4 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 38 + 39 41 3.051000 1.268000 -5.476000 4 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 39 + 40 41 3.292000 1.947000 -7.104000 4 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 40 + 41 25 5.944000 1.593000 -4.621000 5 A 38 "ALA " " N " 7 0 2F2FFF 1 1 41 + 42 3 7.053000 2.527000 -4.451000 5 A 10 "ALA " " CA " 6 0 1EE11E 1 1 42 + 43 2 8.325000 1.970000 -5.045000 5 A 10 "ALA " " C " 6 0 1EE11E 1 1 43 + 44 15 9.056000 2.644000 -5.780000 5 A 75 "ALA " " O " 8 0 FF5757 1 1 44 + 45 3 7.181000 2.832000 -2.949000 5 A 10 "ALA " " CB " 6 0 1EE11E 1 1 45 + 46 43 5.327000 1.172000 -3.841000 5 A 21 "ALA " " H " 1 0 FFFFFF 1 1 46 + 47 41 6.816000 3.459000 -4.998000 5 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 47 + 48 41 6.253000 3.275000 -2.540000 5 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 48 + 49 41 7.394000 1.922000 -2.355000 5 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 49 + 50 41 7.993000 3.553000 -2.743000 5 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 50 + 51 25 8.704000 0.582000 -4.741000 6 A 38 "ALA " " N " 7 0 2F2FFF 0 1 51 + 52 3 9.958000 0.338000 -5.447000 6 A 10 "ALA " " CA " 6 0 1EE11E 0 1 52 + 53 7 9.804000 0.592000 -6.928000 6 A 10 "ALA " " C " 6 0 1EE11E 0 1 53 + 54 15 8.734000 0.968000 -7.421000 6 A 75 "ALA " " O " 8 0 FF5757 0 1 54 + 55 3 10.398000 -1.103000 -5.133000 6 A 10 "ALA " " CB " 6 0 1EE11E 0 1 55 + 56 43 8.163000 -0.116000 -4.120000 6 A 21 "ALA " " H " 1 0 FFFFFF 0 1 56 + 57 41 10.720000 1.045000 -5.071000 6 A 21 "ALA " " HA " 1 0 FFFFFF 0 1 57 + 58 41 10.542000 -1.260000 -4.047000 6 A 21 "ALA " "1HB " 1 0 FFFFFF 0 1 58 + 59 41 9.652000 -1.849000 -5.470000 6 A 21 "ALA " "2HB " 1 0 FFFFFF 0 1 59 + 60 41 11.356000 -1.357000 -5.620000 6 A 21 "ALA " "3HB " 1 0 FFFFFF 0 1 60 + ::: + } + m_bond[118] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + b_m_thin_bond + ::: + 1 1 2 1 2 2 1 + 2 1 6 1 2 2 1 + 3 2 1 1 2 2 1 + 4 2 3 1 2 2 1 + 5 2 5 1 2 2 1 + 6 2 7 1 2 2 1 + 7 3 2 1 2 2 1 + 8 3 4 2 2 2 1 + 9 3 11 1 2 2 1 + 10 4 3 2 2 2 1 + 11 5 2 1 2 2 1 + 12 5 8 1 2 2 1 + 13 5 9 1 2 2 1 + 14 5 10 1 2 2 1 + 15 6 1 1 2 2 1 + 16 7 2 1 2 2 1 + 17 8 5 1 2 2 1 + 18 9 5 1 2 2 1 + 19 10 5 1 2 2 1 + 20 11 3 1 2 2 1 + 21 11 12 1 2 2 1 + 22 11 16 1 2 2 1 + 23 12 11 1 2 2 1 + 24 12 13 1 2 2 1 + 25 12 15 1 2 2 1 + 26 12 17 1 2 2 1 + 27 13 12 1 2 2 1 + 28 13 14 2 2 2 1 + 29 13 21 1 2 2 1 + 30 14 13 2 2 2 1 + 31 15 12 1 2 2 1 + 32 15 18 1 2 2 1 + 33 15 19 1 2 2 1 + 34 15 20 1 2 2 1 + 35 16 11 1 2 2 1 + 36 17 12 1 2 2 1 + 37 18 15 1 2 2 1 + 38 19 15 1 2 2 1 + 39 20 15 1 2 2 1 + 40 21 13 1 2 2 1 + 41 21 22 1 2 2 1 + 42 21 26 1 2 2 1 + 43 22 21 1 2 2 1 + 44 22 23 1 2 2 1 + 45 22 25 1 2 2 1 + 46 22 27 1 2 2 1 + 47 23 22 1 2 2 1 + 48 23 24 2 2 2 1 + 49 23 31 1 2 2 1 + 50 24 23 2 2 2 1 + 51 25 22 1 2 2 1 + 52 25 28 1 2 2 1 + 53 25 29 1 2 2 1 + 54 25 30 1 2 2 1 + 55 26 21 1 2 2 1 + 56 27 22 1 2 2 1 + 57 28 25 1 2 2 1 + 58 29 25 1 2 2 1 + 59 30 25 1 2 2 1 + 60 31 23 1 2 2 1 + 61 31 32 1 2 2 1 + 62 31 36 1 2 2 1 + 63 32 31 1 2 2 1 + 64 32 33 1 2 2 1 + 65 32 35 1 2 2 1 + 66 32 37 1 2 2 1 + 67 33 32 1 2 2 1 + 68 33 34 2 2 2 1 + 69 33 41 1 2 2 1 + 70 34 33 2 2 2 1 + 71 35 32 1 2 2 1 + 72 35 38 1 2 2 1 + 73 35 39 1 2 2 1 + 74 35 40 1 2 2 1 + 75 36 31 1 2 2 1 + 76 37 32 1 2 2 1 + 77 38 35 1 2 2 1 + 78 39 35 1 2 2 1 + 79 40 35 1 2 2 1 + 80 41 33 1 2 2 1 + 81 41 42 1 2 2 1 + 82 41 46 1 2 2 1 + 83 42 41 1 2 2 1 + 84 42 43 1 2 2 1 + 85 42 45 1 2 2 1 + 86 42 47 1 2 2 1 + 87 43 42 1 2 2 1 + 88 43 44 2 2 2 1 + 89 43 51 1 2 2 1 + 90 44 43 2 2 2 1 + 91 45 42 1 2 2 1 + 92 45 48 1 2 2 1 + 93 45 49 1 2 2 1 + 94 45 50 1 2 2 1 + 95 46 41 1 2 2 1 + 96 47 42 1 2 2 1 + 97 48 45 1 2 2 1 + 98 49 45 1 2 2 1 + 99 50 45 1 2 2 1 + 100 51 43 1 2 2 1 + 101 51 52 1 2 2 1 + 102 51 56 1 2 2 1 + 103 52 51 1 2 2 1 + 104 52 53 1 2 2 1 + 105 52 55 1 2 2 1 + 106 52 57 1 2 2 1 + 107 53 52 1 2 2 1 + 108 53 54 2 2 2 1 + 109 54 53 2 2 2 1 + 110 55 52 1 2 2 1 + 111 55 58 1 2 2 1 + 112 55 59 1 2 2 1 + 113 55 60 1 2 2 1 + 114 56 51 1 2 2 1 + 115 57 52 1 2 2 1 + 116 58 55 1 2 2 1 + 117 59 55 1 2 2 1 + 118 60 55 1 2 2 1 + ::: + } +} + +f_m_ct { + s_m_title + s_m_entry_id + s_m_entry_name + s_m_source_file + i_m_source_file_index + i_m_ct_format + ::: + x_ballstick + 7 + x.1 + /tmp/x.pdb + 1 + 2 + m_atom[60] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + i_m_color + s_m_pdb_residue_name + s_m_pdb_atom_name + i_m_atomic_number + i_m_formal_charge + i_m_representation + s_m_color_rgb + i_m_secondary_structure + r_m_pdb_occupancy + i_pdb_PDB_serial + ::: + 1 34 1.968000 -1.400000 -2.402000 1 A 38 "ALA " " N " 7 1 3 2F2FFF 0 1 1 + 2 3 2.644000 -0.106000 -2.402000 1 A 10 "ALA " " CA " 6 0 3 1EE11E 0 1 2 + 3 2 4.144000 -0.280000 -2.402000 1 A 10 "ALA " " C " 6 0 3 1EE11E 0 1 3 + 4 15 4.878000 0.354000 -3.168000 1 A 75 "ALA " " O " 8 0 3 FF5757 0 1 4 + 5 3 2.136000 0.686000 -1.185000 1 A 10 "ALA " " CB " 6 0 3 1EE11E 0 1 5 + 6 44 2.514000 -2.332000 -2.402000 1 A 21 "ALA " " H " 1 0 3 FFFFFF 0 1 6 + 7 41 2.376000 0.433000 -3.330000 1 A 21 "ALA " " HA " 1 0 3 FFFFFF 0 1 7 + 8 41 1.040000 0.836000 -1.221000 1 A 21 "ALA " "1HB " 1 0 3 FFFFFF 0 1 8 + 9 41 2.360000 0.172000 -0.230000 1 A 21 "ALA " "2HB " 1 0 3 FFFFFF 0 1 9 + 10 41 2.592000 1.691000 -1.128000 1 A 21 "ALA " "3HB " 1 0 3 FFFFFF 0 1 10 + 11 25 4.750000 -1.234000 -1.461000 2 A 38 "ALA " " N " 7 0 3 2F2FFF 1 1 11 + 12 3 6.190000 -1.180000 -1.696000 2 A 10 "ALA " " CA " 6 0 3 1EE11E 1 1 12 + 13 2 6.515000 -1.493000 -3.137000 2 A 10 "ALA " " C " 6 0 3 1EE11E 1 1 13 + 14 15 7.296000 -0.799000 -3.799000 2 A 75 "ALA " " O " 8 0 3 FF5757 1 1 14 + 15 3 6.860000 -2.153000 -0.710000 2 A 10 "ALA " " CB " 6 0 3 1EE11E 1 1 15 + 16 43 4.234000 -1.850000 -0.740000 2 A 21 "ALA " " H " 1 0 3 FFFFFF 1 1 16 + 17 41 6.543000 -0.151000 -1.495000 2 A 21 "ALA " " HA " 1 0 3 FFFFFF 1 1 17 + 18 41 6.642000 -1.886000 0.342000 2 A 21 "ALA " "1HB " 1 0 3 FFFFFF 1 1 18 + 19 41 6.519000 -3.196000 -0.856000 2 A 21 "ALA " "2HB " 1 0 3 FFFFFF 1 1 19 + 20 41 7.960000 -2.153000 -0.816000 2 A 21 "ALA " "3HB " 1 0 3 FFFFFF 1 1 20 + 21 25 5.882000 -2.657000 -3.773000 3 A 38 "ALA " " N " 7 0 3 2F2FFF 1 1 21 + 22 3 6.384000 -2.698000 -5.144000 3 A 10 "ALA " " CA " 6 0 3 1EE11E 1 1 22 + 23 2 6.090000 -1.404000 -5.865000 3 A 10 "ALA " " C " 6 0 3 1EE11E 1 1 23 + 24 15 6.950000 -0.813000 -6.529000 3 A 75 "ALA " " O " 8 0 3 FF5757 1 1 24 + 25 3 5.758000 -3.921000 -5.834000 3 A 10 "ALA " " CB " 6 0 3 1EE11E 1 1 25 + 26 43 5.185000 -3.345000 -3.318000 3 A 21 "ALA " " H " 1 0 3 FFFFFF 1 1 26 + 27 41 7.484000 -2.814000 -5.114000 3 A 21 "ALA " " HA " 1 0 3 FFFFFF 1 1 27 + 28 41 6.015000 -4.863000 -5.313000 3 A 21 "ALA " "1HB " 1 0 3 FFFFFF 1 1 28 + 29 41 4.652000 -3.861000 -5.866000 3 A 21 "ALA " "2HB " 1 0 3 FFFFFF 1 1 29 + 30 41 6.108000 -4.030000 -6.877000 3 A 21 "ALA " "3HB " 1 0 3 FFFFFF 1 1 30 + 31 25 4.740000 -0.830000 -5.776000 4 A 38 "ALA " " N " 7 0 3 2F2FFF 1 1 31 + 32 3 4.765000 0.399000 -6.564000 4 A 10 "ALA " " CA " 6 0 3 1EE11E 1 1 32 + 33 2 5.836000 1.339000 -6.065000 4 A 10 "ALA " " C " 6 0 3 1EE11E 1 1 33 + 34 15 6.624000 1.903000 -6.833000 4 A 75 "ALA " " O " 8 0 3 FF5757 1 1 34 + 35 3 3.357000 1.016000 -6.510000 4 A 10 "ALA " " CB " 6 0 3 1EE11E 1 1 35 + 36 43 3.897000 -1.236000 -5.235000 4 A 21 "ALA " " H " 1 0 3 FFFFFF 1 1 36 + 37 41 5.015000 0.143000 -7.611000 4 A 21 "ALA " " HA " 1 0 3 FFFFFF 1 1 37 + 38 41 2.591000 0.328000 -6.915000 4 A 21 "ALA " "1HB " 1 0 3 FFFFFF 1 1 38 + 39 41 3.051000 1.268000 -5.476000 4 A 21 "ALA " "2HB " 1 0 3 FFFFFF 1 1 39 + 40 41 3.292000 1.947000 -7.104000 4 A 21 "ALA " "3HB " 1 0 3 FFFFFF 1 1 40 + 41 25 5.944000 1.593000 -4.621000 5 A 38 "ALA " " N " 7 0 3 2F2FFF 1 1 41 + 42 3 7.053000 2.527000 -4.451000 5 A 10 "ALA " " CA " 6 0 3 1EE11E 1 1 42 + 43 2 8.325000 1.970000 -5.045000 5 A 10 "ALA " " C " 6 0 3 1EE11E 1 1 43 + 44 15 9.056000 2.644000 -5.780000 5 A 75 "ALA " " O " 8 0 3 FF5757 1 1 44 + 45 3 7.181000 2.832000 -2.949000 5 A 10 "ALA " " CB " 6 0 3 1EE11E 1 1 45 + 46 43 5.327000 1.172000 -3.841000 5 A 21 "ALA " " H " 1 0 3 FFFFFF 1 1 46 + 47 41 6.816000 3.459000 -4.998000 5 A 21 "ALA " " HA " 1 0 3 FFFFFF 1 1 47 + 48 41 6.253000 3.275000 -2.540000 5 A 21 "ALA " "1HB " 1 0 3 FFFFFF 1 1 48 + 49 41 7.394000 1.922000 -2.355000 5 A 21 "ALA " "2HB " 1 0 3 FFFFFF 1 1 49 + 50 41 7.993000 3.553000 -2.743000 5 A 21 "ALA " "3HB " 1 0 3 FFFFFF 1 1 50 + 51 25 8.704000 0.582000 -4.741000 6 A 38 "ALA " " N " 7 0 3 2F2FFF 0 1 51 + 52 3 9.958000 0.338000 -5.447000 6 A 10 "ALA " " CA " 6 0 3 1EE11E 0 1 52 + 53 7 9.804000 0.592000 -6.928000 6 A 10 "ALA " " C " 6 0 3 1EE11E 0 1 53 + 54 15 8.734000 0.968000 -7.421000 6 A 75 "ALA " " O " 8 0 3 FF5757 0 1 54 + 55 3 10.398000 -1.103000 -5.133000 6 A 10 "ALA " " CB " 6 0 3 1EE11E 0 1 55 + 56 43 8.163000 -0.116000 -4.120000 6 A 21 "ALA " " H " 1 0 3 FFFFFF 0 1 56 + 57 41 10.720000 1.045000 -5.071000 6 A 21 "ALA " " HA " 1 0 3 FFFFFF 0 1 57 + 58 41 10.542000 -1.260000 -4.047000 6 A 21 "ALA " "1HB " 1 0 3 FFFFFF 0 1 58 + 59 41 9.652000 -1.849000 -5.470000 6 A 21 "ALA " "2HB " 1 0 3 FFFFFF 0 1 59 + 60 41 11.356000 -1.357000 -5.620000 6 A 21 "ALA " "3HB " 1 0 3 FFFFFF 0 1 60 + ::: + } + m_bond[59] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 2 1 3 3 + 2 1 6 1 3 3 + 3 2 3 1 3 3 + 4 2 5 1 3 3 + 5 2 7 1 3 3 + 6 3 4 2 3 3 + 7 3 11 1 3 3 + 8 5 8 1 3 3 + 9 5 9 1 3 3 + 10 5 10 1 3 3 + 11 11 12 1 3 3 + 12 11 16 1 3 3 + 13 12 13 1 3 3 + 14 12 15 1 3 3 + 15 12 17 1 3 3 + 16 13 14 2 3 3 + 17 13 21 1 3 3 + 18 15 18 1 3 3 + 19 15 19 1 3 3 + 20 15 20 1 3 3 + 21 21 22 1 3 3 + 22 21 26 1 3 3 + 23 22 23 1 3 3 + 24 22 25 1 3 3 + 25 22 27 1 3 3 + 26 23 24 2 3 3 + 27 23 31 1 3 3 + 28 25 28 1 3 3 + 29 25 29 1 3 3 + 30 25 30 1 3 3 + 31 31 32 1 3 3 + 32 31 36 1 3 3 + 33 32 33 1 3 3 + 34 32 35 1 3 3 + 35 32 37 1 3 3 + 36 33 34 2 3 3 + 37 33 41 1 3 3 + 38 35 38 1 3 3 + 39 35 39 1 3 3 + 40 35 40 1 3 3 + 41 41 42 1 3 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29.750 + 55.820 21.330 28.600 56.260 22.230 28.370 57.710 22.310 33.000 52.360 + 20.680 27.630 57.880 22.960 29.180 58.240 22.630 28.110 58.140 21.430 + 31.860 52.340 17.650 31.810 52.530 16.220 31.210 51.260 15.620 30.970 + 51.310 14.410 33.220 52.790 15.680 33.220 54.000 14.750 34.560 54.570 + 14.310 35.650 54.050 14.630 34.640 55.500 13.480 32.830 52.390 17.950 + 31.000 50.150 16.330 30.500 48.890 15.820 31.520 47.760 15.780 31.080 + 46.650 15.470 31.300 50.130 17.290 + 42.430 52.950 25.400 42.990 54.190 24.920 41.800 54.950 24.350 40.650 + 54.560 24.550 44.170 53.950 23.980 43.940 53.610 22.510 44.910 53.780 + 21.740 42.820 53.100 22.280 41.670 52.540 24.870 42.030 56.080 23.670 + 41.090 56.930 22.970 40.530 56.210 21.760 39.520 56.560 21.160 41.730 + 58.220 22.460 42.140 59.040 23.540 43.010 56.280 23.500 41.380 59.380 + 23.990 41.190 55.160 21.270 40.790 54.300 20.170 39.800 53.230 20.590 + 38.790 53.030 19.910 41.930 53.630 19.400 41.400 53.050 18.090 42.490 + 52.670 17.080 42.070 51.780 15.910 43.270 51.560 15.090 42.110 54.800 + 21.500 43.030 51.110 14.220 43.750 52.430 14.900 43.860 50.880 15.540 + 40.010 52.660 21.780 39.110 51.820 22.550 37.930 52.660 23.000 36.820 + 52.140 22.920 39.820 51.350 23.820 39.340 49.980 24.220 38.240 49.860 + 25.080 39.780 48.880 23.480 37.700 48.600 25.320 39.160 47.640 23.690 + 38.080 47.480 24.570 40.960 52.800 22.110 38.010 53.980 23.240 36.860 + 54.810 23.530 36.400 55.470 22.240 35.920 56.600 22.200 37.220 55.940 + 24.490 37.540 55.440 25.880 38.730 55.900 26.460 36.630 54.690 26.630 + 39.110 55.480 27.740 37.040 54.270 27.900 38.260 54.640 28.480 38.400 + 54.240 29.780 38.930 54.390 23.140 39.240 54.440 30.170 36.440 54.730 + 21.120 35.810 55.080 19.870 35.400 53.840 19.090 34.220 53.590 18.880 + 36.580 56.070 18.990 35.900 56.630 17.740 36.840 57.310 16.740 36.090 + 58.210 15.760 36.960 58.890 14.790 36.720 53.770 21.290 36.440 59.470 + 14.150 37.730 59.400 15.210 37.420 58.090 14.390 36.400 53.040 18.710 + 36.330 51.820 17.920 35.230 50.820 18.230 34.440 50.440 17.380 37.700 + 51.130 17.890 37.920 50.160 16.730 39.520 49.310 16.780 39.400 48.340 + 15.260 37.260 53.180 19.210 35.080 50.390 19.490 34.070 49.500 20.040 + 32.690 50.110 19.830 31.790 49.370 19.430 34.380 49.390 21.540 35.850 + 49.080 21.830 33.380 48.460 22.220 36.150 47.640 21.440 35.850 50.540 + 20.120 32.570 51.410 20.090 31.320 52.100 19.850 31.080 52.250 18.350 + 29.940 52.200 17.890 31.500 53.430 20.570 30.230 54.190 20.950 30.380 + 54.950 22.270 29.160 55.580 22.930 28.880 56.860 22.250 33.420 51.920 + 20.300 28.430 57.430 22.940 29.730 57.320 21.960 28.190 56.750 21.520 + 32.130 52.470 17.570 32.170 52.470 16.120 31.630 51.190 15.490 31.550 + 51.090 14.270 33.600 52.830 15.710 33.640 53.820 14.540 35.030 54.330 + 14.210 36.030 53.730 14.650 35.160 55.370 13.530 33.030 52.470 18.030 + 31.370 50.180 16.320 30.540 49.100 15.840 31.250 47.770 16.040 30.680 + 46.680 16.080 31.530 50.210 17.320 + 42.530 53.190 25.320 43.150 54.350 24.700 42.070 55.120 23.970 40.930 + 54.680 23.880 44.320 53.980 23.790 44.060 53.170 22.520 44.910 53.160 + 21.610 42.990 52.530 22.460 41.780 53.050 24.670 42.390 56.290 23.390 + 41.660 57.050 22.400 41.080 56.250 21.240 40.120 56.700 20.630 42.520 + 58.210 21.910 43.330 58.880 22.850 43.350 56.570 23.530 43.420 59.730 + 22.440 41.700 55.170 20.740 41.140 54.250 19.770 40.210 53.220 20.390 + 39.220 52.890 19.720 42.250 53.590 18.960 41.850 53.260 17.520 43.070 + 52.910 16.670 42.660 52.410 15.280 43.760 51.910 14.440 42.610 54.990 + 21.150 43.440 51.950 13.480 44.590 52.480 14.380 44.020 50.980 14.720 + 40.390 52.800 21.640 39.390 51.990 22.300 38.200 52.860 22.700 37.060 + 52.450 22.510 40.020 51.290 23.510 39.300 50.100 24.090 38.250 50.350 + 24.980 39.790 48.790 23.960 37.670 49.230 25.600 39.250 47.700 24.650 + 38.100 47.910 25.430 41.200 53.070 22.180 38.490 54.100 23.090 37.390 + 54.990 23.430 36.880 55.660 22.170 36.730 56.880 22.060 37.820 56.060 + 24.430 38.060 55.580 25.840 39.040 56.290 26.550 37.290 54.580 26.440 + 39.200 55.950 27.900 37.640 54.190 27.740 38.520 54.920 28.550 38.700 + 54.690 29.890 39.460 54.340 23.270 39.430 55.200 30.200 36.690 54.910 + 21.080 35.970 55.300 19.890 35.410 54.010 19.300 34.210 53.770 19.260 + 36.710 56.230 18.930 35.840 56.590 17.730 36.650 57.350 16.670 35.790 + 58.090 15.640 36.520 58.570 14.460 36.910 53.920 21.130 35.880 59.020 + 13.830 37.160 59.300 14.700 37.140 57.880 14.060 36.320 53.130 18.860 + 36.170 51.910 18.110 35.300 50.840 18.760 34.650 50.100 18.020 37.570 + 51.340 17.920 37.720 50.440 16.700 39.410 50.200 16.100 39.280 49.370 + 14.500 37.250 53.430 19.130 35.180 50.790 20.080 34.230 49.950 20.790 + 32.790 50.410 20.630 31.890 49.620 20.320 34.650 49.720 22.240 36.070 + 49.160 22.370 33.730 48.850 23.090 36.350 47.940 21.490 35.810 51.380 + 20.610 32.510 51.710 20.680 31.220 52.370 20.600 30.860 52.570 19.130 + 29.690 52.790 18.870 31.130 53.630 21.460 29.760 54.150 21.890 29.700 + 55.670 21.790 28.510 56.330 22.470 28.280 57.760 22.190 33.300 52.260 + 20.980 27.400 57.970 22.640 28.940 58.410 22.580 28.090 57.870 21.200 + 31.800 52.480 18.180 31.710 52.290 16.750 31.120 50.950 16.330 30.660 + 50.880 15.190 33.130 52.440 16.190 33.230 53.020 14.780 34.410 53.960 + 14.590 35.490 53.670 15.160 34.280 55.030 13.950 32.740 52.580 18.540 + 31.100 49.890 17.140 30.440 48.630 16.860 31.310 47.390 16.820 30.840 + 46.330 16.410 31.550 50.090 18.020 + 42.400 53.280 25.250 43.140 54.380 24.650 42.080 55.170 23.910 40.870 + 54.930 23.910 44.180 53.790 23.700 43.750 53.090 22.420 44.730 52.830 + 21.680 42.550 52.770 22.300 41.470 53.110 24.910 42.490 56.200 23.160 + 41.610 57.070 22.410 41.240 56.440 21.080 40.590 57.110 20.280 42.280 + 58.420 22.140 42.630 59.040 23.360 43.460 56.470 23.200 42.550 59.980 + 23.270 41.460 55.150 20.800 40.920 54.410 19.690 39.850 53.450 20.190 + 38.770 53.400 19.600 42.070 53.860 18.840 41.650 52.850 17.780 42.870 + 52.430 16.950 42.530 51.470 15.810 43.620 51.230 14.840 41.780 54.520 + 21.520 43.310 50.650 14.080 44.060 52.080 14.530 44.290 50.730 15.400 + 39.960 52.810 21.350 39.020 51.900 21.970 37.710 52.640 22.180 36.680 + 52.220 21.670 39.560 51.420 23.320 38.730 50.390 24.050 38.050 50.790 + 25.210 38.830 49.050 23.670 37.340 49.880 26.000 38.160 48.170 24.530 + 37.390 48.520 25.650 40.880 52.780 21.790 37.840 53.840 22.750 36.730 + 54.750 23.000 35.980 55.400 21.850 35.160 56.280 22.090 37.200 55.830 + 23.970 37.600 55.430 25.370 38.460 56.230 26.120 36.970 54.350 26.000 + 38.670 55.960 27.480 37.170 54.070 27.360 38.080 54.850 28.090 38.390 + 54.490 29.370 38.700 54.050 23.240 39.260 54.720 29.650 36.360 55.020 + 20.630 35.630 55.170 19.390 35.250 53.810 18.800 34.090 53.410 18.810 + 36.330 56.050 18.350 35.310 56.520 17.320 35.950 57.390 16.240 35.000 + 57.910 15.160 35.640 58.330 13.900 36.860 54.150 20.570 35.020 58.510 + 13.130 36.160 59.190 14.050 36.310 57.610 13.670 36.260 53.050 18.380 + 36.260 51.790 17.660 35.330 50.680 18.150 34.580 50.010 17.440 37.690 + 51.260 17.570 37.960 50.030 16.700 39.710 49.610 16.830 39.910 48.540 + 15.380 37.210 53.370 18.510 35.230 50.450 19.460 34.320 49.580 20.170 + 32.900 50.090 19.970 31.950 49.350 19.750 34.590 49.560 21.680 35.740 + 48.580 21.880 33.390 49.030 22.470 35.520 47.110 21.510 35.630 51.120 + 20.100 32.640 51.400 20.070 31.310 51.960 20.080 30.850 52.210 18.650 + 29.740 52.640 18.340 31.410 53.270 20.860 30.150 53.830 21.520 30.350 + 55.210 22.150 29.120 55.760 22.870 28.940 57.220 22.780 33.390 52.070 + 20.180 28.090 57.390 23.290 29.680 57.810 23.150 28.750 57.380 21.800 + 31.740 52.050 17.660 31.670 52.140 16.220 31.230 50.780 15.680 30.620 + 50.630 14.620 33.030 52.580 15.680 32.870 53.220 14.290 34.190 53.870 + 13.920 35.240 53.710 14.580 34.050 54.690 12.980 32.560 51.660 18.090 + 31.460 49.660 16.360 30.700 48.430 16.380 31.490 47.170 16.060 30.900 + 46.090 16.160 32.160 49.810 17.080 + 42.380 52.760 25.090 42.900 54.050 24.700 41.940 54.720 23.720 40.750 + 54.430 23.750 44.330 53.840 24.200 44.420 53.330 22.770 45.620 53.190 + 22.430 43.480 53.090 21.980 41.680 52.300 24.520 42.510 55.690 23.010 + 41.830 56.520 22.030 41.370 55.800 20.770 40.510 56.390 20.120 42.760 + 57.660 21.600 43.120 58.600 22.590 43.390 56.100 23.280 43.890 59.030 + 22.240 41.710 54.560 20.430 41.040 53.700 19.470 39.790 53.090 20.110 + 38.770 52.950 19.440 41.930 52.630 18.850 41.390 52.300 17.460 42.290 + 51.220 16.850 42.060 51.170 15.340 43.030 50.290 14.660 42.340 54.100 + 21.070 42.640 50.090 13.750 43.870 50.840 14.540 43.100 49.420 15.160 + 39.900 52.670 21.370 38.890 51.880 22.050 37.610 52.680 22.200 36.510 + 52.270 21.810 39.400 51.380 23.400 38.590 50.430 24.260 37.530 50.910 + 25.040 38.880 49.060 24.230 36.830 49.950 25.790 38.190 48.130 25.000 + 37.150 48.590 25.820 40.690 53.040 21.890 37.670 53.860 22.830 36.540 + 54.690 23.170 35.800 55.280 21.970 34.840 56.020 22.180 37.020 55.770 + 24.150 37.510 55.470 25.540 38.890 55.580 25.790 36.610 55.250 26.590 + 39.400 55.290 27.060 37.100 54.930 27.860 38.480 55.030 28.080 38.830 + 54.700 29.360 38.640 54.080 23.000 39.710 54.950 29.590 36.130 54.970 + 20.720 35.390 55.230 19.500 35.040 53.800 19.120 33.850 53.510 19.140 + 36.230 56.020 18.500 35.450 56.420 17.250 36.210 57.280 16.240 35.470 + 57.720 14.980 36.150 58.830 14.280 36.900 54.340 20.530 35.710 59.000 + 13.390 35.940 59.650 14.830 37.140 58.670 14.220 36.020 52.950 18.790 + 35.840 51.680 18.110 34.810 50.700 18.640 34.140 50.010 17.870 37.230 + 51.060 18.000 37.320 49.900 17.020 39.050 49.680 16.550 39.130 48.000 + 15.880 36.950 53.150 19.130 34.640 50.660 19.960 33.760 49.750 20.680 + 32.380 50.380 20.620 31.400 49.660 20.400 34.300 49.500 22.090 35.720 + 48.950 22.050 33.410 48.470 22.780 36.000 47.870 21.010 35.190 51.380 + 20.400 32.260 51.700 20.820 31.090 52.530 20.650 30.540 52.210 19.260 + 29.340 52.040 19.030 31.390 53.980 20.990 30.170 54.660 21.610 30.210 + 56.180 21.660 28.770 56.570 22.000 28.640 58.040 21.930 33.100 52.230 + 21.020 27.660 58.200 22.060 29.240 58.410 22.660 28.910 58.480 21.070 + 31.480 52.180 18.310 31.320 52.120 16.880 30.980 50.690 16.480 30.450 + 50.460 15.400 32.550 52.690 16.160 32.380 53.090 14.700 33.580 53.830 + 14.120 34.710 53.640 14.610 33.480 54.680 13.210 32.400 52.470 18.610 + 31.180 49.740 17.400 30.510 48.470 17.260 31.390 47.240 17.380 30.870 + 46.140 17.580 31.490 50.090 18.290 diff --git a/testing/data/sampletrajectory.dcd b/testing/data/sampletrajectory.dcd new file mode 100644 index 000000000..fb9603958 Binary files /dev/null and b/testing/data/sampletrajectory.dcd differ diff --git a/testing/data/sampletrajectory.gro b/testing/data/sampletrajectory.gro new file mode 100644 index 000000000..b2aeea72a --- /dev/null +++ b/testing/data/sampletrajectory.gro @@ -0,0 +1,118 @@ +Atom order identical to sampletrajectory.pdb + 115 + 242ASP N 1 4.235 5.110 2.553 + 242ASP CA 2 4.283 5.240 2.511 + 242ASP C 7 4.171 5.307 2.430 + 242ASP O 8 4.059 5.256 2.420 + 242ASP CB 3 4.417 5.224 2.435 + 242ASP CG 4 4.419 5.141 2.306 + 242ASP OD1 5 4.524 5.108 2.260 + 242ASP OD2 6 4.306 5.126 2.244 + 242ASP H 9 4.178 5.063 2.484 + 243SER N 10 4.204 5.420 2.367 + 243SER CA 11 4.117 5.493 2.275 + 243SER C 14 4.072 5.409 2.156 + 243SER O 15 3.959 5.424 2.110 + 243SER CB 12 4.194 5.615 2.220 + 243SER OG 13 4.219 5.716 2.316 + 243SER H 16 4.297 5.456 2.382 + 243SER HG 17 4.257 5.789 2.267 + 244LYS N 18 4.159 5.319 2.107 + 244LYS CA 19 4.129 5.233 1.995 + 244LYS C 25 4.023 5.129 2.035 + 244LYS O 26 3.930 5.106 1.958 + 244LYS CB 20 4.254 5.161 1.941 + 244LYS CG 21 4.239 5.124 1.792 + 244LYS CD 22 4.349 5.040 1.734 + 244LYS CE 23 4.312 4.989 1.594 + 244LYS NZ 24 4.433 4.980 1.512 + 244LYS H 27 4.241 5.293 2.162 + 244LYS HZ1 28 4.408 4.943 1.420 + 244LYS HZ2 29 4.470 5.073 1.503 + 244LYS HZ3 30 4.499 4.919 1.558 + 245PHE N 31 4.036 5.069 2.154 + 245PHE CA 32 3.941 4.974 2.212 + 245PHE C 40 3.799 5.032 2.217 + 245PHE O 41 3.706 4.970 2.166 + 245PHE CB 33 3.989 4.927 2.351 + 245PHE CG 34 3.900 4.826 2.421 + 245PHE CD1 35 3.797 4.869 2.507 + 245PHE CD2 36 3.915 4.689 2.395 + 245PHE CE1 37 3.708 4.775 2.563 + 245PHE CE2 38 3.826 4.595 2.451 + 245PHE CZ 39 3.721 4.639 2.534 + 245PHE H 42 4.120 5.094 2.208 + 246TYR N 43 3.783 5.153 2.273 + 246TYR CA 44 3.653 5.219 2.288 + 246TYR C 53 3.583 5.247 2.157 + 246TYR O 54 3.463 5.227 2.144 + 246TYR CB 45 3.666 5.352 2.363 + 246TYR CG 46 3.702 5.334 2.508 + 246TYR CD1 47 3.822 5.382 2.562 + 246TYR CD2 48 3.617 5.255 2.586 + 246TYR CE1 49 3.857 5.351 2.695 + 246TYR CE2 50 3.658 5.214 2.713 + 246TYR CZ 51 3.775 5.266 2.770 + 246TYR OH 52 3.807 5.238 2.899 + 246TYR H 55 3.865 5.197 2.312 + 246TYR HH 56 3.733 5.194 2.941 + 247LYS N 57 3.661 5.295 2.060 + 247LYS CA 58 3.616 5.318 1.924 + 247LYS C 64 3.573 5.186 1.858 + 247LYS O 65 3.468 5.183 1.795 + 247LYS CB 59 3.732 5.384 1.848 + 247LYS CG 60 3.696 5.423 1.704 + 247LYS CD 61 3.813 5.442 1.610 + 247LYS CE 62 3.793 5.543 1.499 + 247LYS NZ 63 3.925 5.598 1.471 + 247LYS H 66 3.760 5.307 2.080 + 247LYS HZ1 67 3.913 5.678 1.410 + 247LYS HZ2 68 3.967 5.631 1.556 + 247LYS HZ3 69 3.981 5.528 1.423 + 248MET N 70 3.652 5.078 1.873 + 248MET CA 71 3.625 4.950 1.809 + 248MET C 76 3.500 4.882 1.865 + 248MET O 77 3.418 4.832 1.788 + 248MET CB 72 3.747 4.857 1.820 + 248MET CG 73 3.853 4.894 1.715 + 248MET SD 74 3.997 4.784 1.707 + 248MET CE 75 4.070 4.807 1.870 + 248MET H 78 3.737 5.087 1.927 + 249ILE N 79 3.481 4.882 1.998 + 249ILE CA 80 3.358 4.831 2.059 + 249ILE C 85 3.234 4.908 2.008 + 249ILE O 86 3.132 4.845 1.979 + 249ILE CB 81 3.370 4.829 2.214 + 249ILE CG1 82 3.483 4.735 2.262 + 249ILE CG2 83 3.240 4.790 2.288 + 249ILE CD 84 3.460 4.587 2.232 + 249ILE H 87 3.551 4.924 2.057 + 250LYS N 88 3.248 5.041 1.990 + 250LYS CA 89 3.142 5.130 1.943 + 250LYS C 95 3.117 5.111 1.793 + 250LYS O 96 3.003 5.118 1.749 + 250LYS CB 90 3.183 5.277 1.972 + 250LYS CG 91 3.064 5.373 1.988 + 250LYS CD 92 3.107 5.509 2.043 + 250LYS CE 93 3.002 5.619 2.024 + 250LYS NZ 94 3.052 5.725 1.934 + 250LYS H 97 3.334 5.084 2.021 + 250LYS HZ1 98 2.977 5.787 1.909 + 250LYS HZ2 99 3.128 5.777 1.975 + 250LYS HZ3 100 3.083 5.682 1.848 + 251GLU N 101 3.221 5.080 1.715 + 251GLU CA 102 3.210 5.044 1.574 + 251GLU C 108 3.133 4.913 1.556 + 251GLU O 109 3.061 4.899 1.457 + 251GLU CB 103 3.350 5.024 1.513 + 251GLU CG 104 3.404 5.146 1.438 + 251GLU CD 105 3.557 5.148 1.424 + 251GLU OE1 106 3.628 5.079 1.501 + 251GLU OE2 107 3.607 5.213 1.332 + 251GLU H 110 3.314 5.081 1.756 + 252GLY N 111 3.146 4.821 1.651 + 252GLY CA 112 3.082 4.691 1.644 + 252GLY C 113 3.177 4.574 1.658 + 252GLY O 114 3.132 4.461 1.644 + 252GLY H 115 3.202 4.845 1.731 + 1.54700 1.33959 1.60900 diff --git a/testing/data/sampletrajectory.pdb b/testing/data/sampletrajectory.pdb new file mode 100644 index 000000000..e9c93ecef --- /dev/null +++ b/testing/data/sampletrajectory.pdb @@ -0,0 +1,116 @@ +ATOM 1 N ASP 242 42.350 51.100 25.530 1.00 0.00 N +ATOM 2 CA ASP 242 42.830 52.400 25.110 1.00 0.00 C +ATOM 3 C ASP 242 41.710 53.070 24.300 1.00 0.00 C +ATOM 4 O ASP 242 40.590 52.560 24.200 1.00 0.00 O +ATOM 5 CB ASP 242 44.170 52.240 24.350 1.00 0.00 C +ATOM 6 CG ASP 242 44.190 51.410 23.060 1.00 0.00 C +ATOM 7 OD1 ASP 242 45.240 51.080 22.600 1.00 0.00 O +ATOM 8 OD2 ASP 242 43.060 51.260 22.440 1.00 0.00 O1- +ATOM 9 H ASP 242 41.780 50.630 24.840 1.00 0.00 H +ATOM 10 N SER 243 42.040 54.200 23.670 1.00 0.00 N +ATOM 11 CA SER 243 41.170 54.930 22.750 1.00 0.00 C +ATOM 12 C SER 243 40.720 54.090 21.560 1.00 0.00 C +ATOM 13 O SER 243 39.590 54.240 21.100 1.00 0.00 O +ATOM 14 CB SER 243 41.940 56.150 22.200 1.00 0.00 C +ATOM 15 OG SER 243 42.190 57.160 23.160 1.00 0.00 O +ATOM 16 H SER 243 42.970 54.560 23.820 1.00 0.00 H +ATOM 17 HG SER 243 42.570 57.890 22.670 1.00 0.00 H +ATOM 18 N LYS 244 41.590 53.190 21.070 1.00 0.00 N +ATOM 19 CA LYS 244 41.290 52.330 19.950 1.00 0.00 C +ATOM 20 C LYS 244 40.230 51.290 20.350 1.00 0.00 C +ATOM 21 O LYS 244 39.300 51.060 19.580 1.00 0.00 O +ATOM 22 CB LYS 244 42.540 51.610 19.410 1.00 0.00 C +ATOM 23 CG LYS 244 42.390 51.240 17.920 1.00 0.00 C +ATOM 24 CD LYS 244 43.490 50.400 17.340 1.00 0.00 C +ATOM 25 CE LYS 244 43.120 49.890 15.940 1.00 0.00 C +ATOM 26 NZ LYS 244 44.330 49.800 15.120 1.00 0.00 N1+ +ATOM 27 H LYS 244 42.410 52.930 21.620 1.00 0.00 H +ATOM 28 HZ1 LYS 244 44.080 49.430 14.200 1.00 0.00 H +ATOM 29 HZ2 LYS 244 44.700 50.730 15.030 1.00 0.00 H +ATOM 30 HZ3 LYS 244 44.990 49.190 15.580 1.00 0.00 H +ATOM 31 N PHE 245 40.360 50.690 21.540 1.00 0.00 N +ATOM 32 CA PHE 245 39.410 49.740 22.120 1.00 0.00 C +ATOM 33 C PHE 245 37.990 50.320 22.170 1.00 0.00 C +ATOM 34 O PHE 245 37.060 49.700 21.660 1.00 0.00 O +ATOM 35 CB PHE 245 39.890 49.270 23.510 1.00 0.00 C +ATOM 36 CG PHE 245 39.000 48.260 24.210 1.00 0.00 C +ATOM 37 CD1 PHE 245 37.970 48.690 25.070 1.00 0.00 C +ATOM 38 CD2 PHE 245 39.150 46.890 23.950 1.00 0.00 C +ATOM 39 CE1 PHE 245 37.080 47.750 25.630 1.00 0.00 C +ATOM 40 CE2 PHE 245 38.260 45.950 24.510 1.00 0.00 C +ATOM 41 CZ PHE 245 37.210 46.390 25.340 1.00 0.00 C +ATOM 42 H PHE 245 41.200 50.940 22.080 1.00 0.00 H +ATOM 43 N TYR 246 37.830 51.530 22.730 1.00 0.00 N +ATOM 44 CA TYR 246 36.530 52.190 22.880 1.00 0.00 C +ATOM 45 C TYR 246 35.830 52.470 21.570 1.00 0.00 C +ATOM 46 O TYR 246 34.630 52.270 21.440 1.00 0.00 O +ATOM 47 CB TYR 246 36.660 53.520 23.630 1.00 0.00 C +ATOM 48 CG TYR 246 37.020 53.340 25.080 1.00 0.00 C +ATOM 49 CD1 TYR 246 38.220 53.820 25.620 1.00 0.00 C +ATOM 50 CD2 TYR 246 36.170 52.550 25.860 1.00 0.00 C +ATOM 51 CE1 TYR 246 38.570 53.510 26.950 1.00 0.00 C +ATOM 52 CE2 TYR 246 36.580 52.140 27.130 1.00 0.00 C +ATOM 53 CZ TYR 246 37.750 52.660 27.700 1.00 0.00 C +ATOM 54 OH TYR 246 38.070 52.380 28.990 1.00 0.00 O +ATOM 55 H TYR 246 38.650 51.970 23.120 1.00 0.00 H +ATOM 56 HH TYR 246 37.330 51.940 29.410 1.00 0.00 H +ATOM 57 N LYS 247 36.610 52.950 20.600 1.00 0.00 N +ATOM 58 CA LYS 247 36.160 53.180 19.240 1.00 0.00 C +ATOM 59 C LYS 247 35.730 51.860 18.580 1.00 0.00 C +ATOM 60 O LYS 247 34.680 51.830 17.950 1.00 0.00 O +ATOM 61 CB LYS 247 37.320 53.840 18.480 1.00 0.00 C +ATOM 62 CG LYS 247 36.960 54.230 17.040 1.00 0.00 C +ATOM 63 CD LYS 247 38.130 54.420 16.100 1.00 0.00 C +ATOM 64 CE LYS 247 37.930 55.430 14.990 1.00 0.00 C +ATOM 65 NZ LYS 247 39.250 55.980 14.710 1.00 0.00 N1+ +ATOM 66 H LYS 247 37.600 53.070 20.800 1.00 0.00 H +ATOM 67 HZ1 LYS 247 39.130 56.780 14.100 1.00 0.00 H +ATOM 68 HZ2 LYS 247 39.670 56.310 15.560 1.00 0.00 H +ATOM 69 HZ3 LYS 247 39.810 55.280 14.230 1.00 0.00 H +ATOM 70 N MET 248 36.520 50.780 18.730 1.00 0.00 N +ATOM 71 CA MET 248 36.250 49.500 18.090 1.00 0.00 C +ATOM 72 C MET 248 35.000 48.820 18.650 1.00 0.00 C +ATOM 73 O MET 248 34.180 48.320 17.880 1.00 0.00 O +ATOM 74 CB MET 248 37.470 48.570 18.200 1.00 0.00 C +ATOM 75 CG MET 248 38.530 48.940 17.150 1.00 0.00 C +ATOM 76 SD MET 248 39.970 47.840 17.070 1.00 0.00 S +ATOM 77 CE MET 248 40.700 48.070 18.700 1.00 0.00 C +ATOM 78 H MET 248 37.370 50.870 19.270 1.00 0.00 H +ATOM 79 N ILE 249 34.810 48.820 19.980 1.00 0.00 N +ATOM 80 CA ILE 249 33.580 48.310 20.590 1.00 0.00 C +ATOM 81 C ILE 249 32.340 49.080 20.080 1.00 0.00 C +ATOM 82 O ILE 249 31.320 48.450 19.790 1.00 0.00 O +ATOM 83 CB ILE 249 33.700 48.290 22.140 1.00 0.00 C +ATOM 84 CG1 ILE 249 34.830 47.350 22.620 1.00 0.00 C +ATOM 85 CG2 ILE 249 32.400 47.900 22.880 1.00 0.00 C +ATOM 86 CD ILE 249 34.600 45.870 22.320 1.00 0.00 C +ATOM 87 H ILE 249 35.510 49.240 20.570 1.00 0.00 H +ATOM 88 N LYS 250 32.480 50.410 19.900 1.00 0.00 N +ATOM 89 CA LYS 250 31.420 51.300 19.430 1.00 0.00 C +ATOM 90 C LYS 250 31.170 51.110 17.930 1.00 0.00 C +ATOM 91 O LYS 250 30.030 51.180 17.490 1.00 0.00 O +ATOM 92 CB LYS 250 31.830 52.770 19.720 1.00 0.00 C +ATOM 93 CG LYS 250 30.640 53.730 19.880 1.00 0.00 C +ATOM 94 CD LYS 250 31.070 55.090 20.430 1.00 0.00 C +ATOM 95 CE LYS 250 30.020 56.190 20.240 1.00 0.00 C +ATOM 96 NZ LYS 250 30.520 57.250 19.340 1.00 0.00 N1+ +ATOM 97 H LYS 250 33.340 50.840 20.210 1.00 0.00 H +ATOM 98 HZ1 LYS 250 29.770 57.870 19.090 1.00 0.00 H +ATOM 99 HZ2 LYS 250 31.280 57.770 19.750 1.00 0.00 H +ATOM 100 HZ3 LYS 250 30.830 56.820 18.480 1.00 0.00 H +ATOM 101 N GLU 251 32.210 50.800 17.150 1.00 0.00 N +ATOM 102 CA GLU 251 32.100 50.440 15.740 1.00 0.00 C +ATOM 103 C GLU 251 31.330 49.130 15.560 1.00 0.00 C +ATOM 104 O GLU 251 30.610 48.990 14.570 1.00 0.00 O +ATOM 105 CB GLU 251 33.500 50.240 15.130 1.00 0.00 C +ATOM 106 CG GLU 251 34.040 51.460 14.380 1.00 0.00 C +ATOM 107 CD GLU 251 35.570 51.480 14.240 1.00 0.00 C +ATOM 108 OE1 GLU 251 36.280 50.790 15.010 1.00 0.00 O +ATOM 109 OE2 GLU 251 36.070 52.130 13.320 1.00 0.00 O1- +ATOM 110 H GLU 251 33.140 50.810 17.560 1.00 0.00 H +ATOM 111 N GLY 252 31.460 48.210 16.510 1.00 0.00 N +ATOM 112 CA GLY 252 30.820 46.910 16.440 1.00 0.00 C +ATOM 113 C GLY 252 31.770 45.740 16.580 1.00 0.00 C +ATOM 114 O GLY 252 31.320 44.610 16.440 1.00 0.00 O +ATOM 115 H GLY 252 32.020 48.450 17.310 1.00 0.00 H +END diff --git a/testing/data/sampletrajectory.xtc b/testing/data/sampletrajectory.xtc new file mode 100644 index 000000000..cc53b961e Binary files /dev/null and b/testing/data/sampletrajectory.xtc differ diff --git a/testing/data/sia-alt-id.cif b/testing/data/sia-alt-id.cif new file mode 100644 index 000000000..612a9df3c --- /dev/null +++ b/testing/data/sia-alt-id.cif @@ -0,0 +1,73 @@ +data_sia-alt-id +loop_ +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +1 C C1 SIA -9.792 2.643 -25.471 +2 C C2 SIA -8.461 2.401 -24.761 +3 C C3 SIA -7.200 2.488 -25.651 +4 C C4 SIA -6.995 3.928 -26.085 +5 O O4 SIA -5.761 4.004 -26.809 +6 C C5 SIA -6.891 4.846 -24.874 +7 N N5 SIA -6.770 6.210 -25.392 +8 C C6 SIA -8.191 4.667 -24.064 +9 O O6 SIA -8.297 3.294 -23.642 +10 C C7 SIA -8.309 5.553 -22.832 +11 O O7 SIA -7.121 5.555 -22.009 +12 C C8 SIA -9.437 5.080 -21.937 +13 O O8 SIA -10.621 4.808 -22.722 +14 C C9 SIA -9.711 6.183 -20.926 +15 O O9 SIA -10.787 5.756 -20.068 +16 C C10 SIA -5.843 7.103 -25.047 +17 O O10 SIA -4.971 6.834 -24.241 +18 C C11 SIA -5.961 8.457 -25.719 +# <<< old nomenclature +19 O O1A SIA -9.933 2.165 -26.635 +20 O O1B SIA -10.697 3.279 -24.857 +# >>> + +# mapping to new nomenclature +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +SIA O11 O1A +SIA O12 O1B +# <<< conflicting old<>new nomenclature, must be ignored +# (note: there might be better ways to solve this - this example +# isn't even real because it mixes old and new nomenclature) +SIA C2 C3 +SIA C3 C2 +# >>> + +# bonds with new nomenclature +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +SIA C1 C2 SING +SIA C1 O11 DOUB +SIA C1 O12 SING +SIA C2 C3 SING +SIA C2 O2 SING +SIA C2 O6 SING +SIA C3 C4 SING +SIA C4 C5 SING +SIA C4 O4 SING +SIA C5 C6 SING +SIA C5 N5 SING +SIA C6 C7 SING +SIA C6 O6 SING +SIA C7 C8 SING +SIA C7 O7 SING +SIA C8 C9 SING +SIA C8 O8 SING +SIA C9 O9 SING +SIA C10 C11 SING +SIA C10 N5 SING +SIA C10 O10 DOUB diff --git a/testing/data/small01.mol b/testing/data/small01.mol new file mode 100644 index 000000000..84c8acde2 --- /dev/null +++ b/testing/data/small01.mol @@ -0,0 +1,78 @@ +MFCD00001453 + ChemPy 3D 0 + + 36 37 0 0 1 0 0 0 0 0999 V2000 + -3.6244 -0.5394 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8947 -0.9483 -1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5846 0.1301 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3950 -0.8637 -1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1811 -1.0648 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1139 -0.1170 -2.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3709 0.4677 1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1857 -0.5296 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3961 -1.5390 -1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3255 -0.5880 -3.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1499 0.1372 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6016 -0.7092 -2.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0981 0.5442 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4600 0.3372 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0512 1.9553 1.5505 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0697 -0.1609 2.5167 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6497 -1.9940 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4908 0.4121 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3924 -1.3860 -2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0428 -1.7873 0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4504 -0.1047 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2545 -0.1738 -3.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2596 0.9441 -2.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3863 0.9911 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2747 -0.8052 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2947 -1.4624 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2635 -2.5946 -1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4929 0.1364 -4.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0966 -1.5538 -3.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9680 0.2880 -2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3693 -1.1986 -3.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2559 0.6751 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5230 0.8950 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6149 -0.7243 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6501 2.2469 2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1788 -1.0979 2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 2 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 7 2 0 0 0 0 + 3 18 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 25 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 16 1 0 0 0 0 + 14 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 36 1 0 0 0 0 +M END diff --git a/testing/data/subblock.mae b/testing/data/subblock.mae new file mode 100644 index 000000000..7a8f3dc4c --- /dev/null +++ b/testing/data/subblock.mae @@ -0,0 +1,72 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_id + s_m_entry_name + i_m_ct_format + ::: + 27511682 + 1 + wtf.1 + 2 + m_atom[5] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + i_m_color + r_m_charge1 + r_m_charge2 + i_m_atomic_number + i_m_representation + s_m_color_rgb + s_m_atom_name + r_wsviz_coulat + r_wsviz_evdw + r_wsviz_lipo + i_wsviz_ipcat + ::: + 1 3 11.292253 12.455858 14.534621 900 118 0.07310 0.07310 6 3 00CC00 "C11" -0.176747537463116 -0.0865415879476963 -0.221191903208114 0 + 2 41 10.620537 11.636609 14.744451 900 21 0.00000 0.00000 1 3 FFFFFF "" <> <> <> <> + 3 41 10.736891 13.250007 14.035622 900 21 0.00000 0.00000 1 3 FFFFFF "" <> <> <> <> + 4 41 11.525017 12.970398 15.466914 900 21 0.00000 0.00000 1 3 FFFFFF "" <> <> <> <> + 5 41 12.181451 12.147515 13.984757 900 21 0.00000 0.00000 1 3 FFFFFF "" <> <> <> <> + ::: + } + m_bond[4] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + ::: + 1 1 2 1 3 3 + 2 1 3 1 3 3 + 3 1 4 1 3 3 + 4 1 5 1 3 3 + ::: + + # the following blocks break loading into PyMOL 1.8.0 # + x_some_random_subblock { + s_x_key1 + i_x_key2 + ::: + "foo bar" + 123 + } + x_some_random_subtable[3] { + s_x_col1 + ::: + 1 A 2 B 3 C + ::: + } + } +} diff --git a/testing/data/surf2.vis b/testing/data/surf2.vis new file mode 100644 index 000000000..594dacb62 Binary files /dev/null and b/testing/data/surf2.vis differ diff --git a/testing/data/surface.face b/testing/data/surface.face new file mode 100644 index 000000000..7c8e40b1f --- /dev/null +++ b/testing/data/surface.face @@ -0,0 +1,221 @@ +# MSMS solvent excluded surface faces for /tmp/tmpcQE9uf/xxxx.xyzr +#faces #sphere density probe_r + 218 10 1.00 1.40 + 1 5 2 3 3 + 2 5 4 3 3 + 5 61 6 3 5 + 6 61 62 3 5 + 61 63 62 3 5 + 62 63 64 3 5 + 63 65 64 3 5 + 64 65 66 3 5 + 65 8 66 3 5 + 66 8 7 3 5 + 8 1 9 3 6 + 9 1 3 3 6 + 9 11 7 3 8 + 7 11 10 3 8 + 11 14 12 3 10 + 12 14 13 3 10 + 14 17 15 3 12 + 15 17 16 3 12 + 17 20 18 3 14 + 18 20 19 3 14 + 20 68 67 3 16 + 67 68 69 3 16 + 67 69 21 3 16 + 21 69 70 3 16 + 68 71 69 3 16 + 69 71 72 3 16 + 69 72 70 3 16 + 70 72 73 3 16 + 71 23 72 3 16 + 72 23 74 3 16 + 72 74 73 3 16 + 73 74 22 3 16 + 23 26 24 3 18 + 24 26 25 3 18 + 26 29 27 3 20 + 27 29 28 3 20 + 29 32 30 3 22 + 30 32 31 3 22 + 32 35 33 3 24 + 33 35 34 3 24 + 35 3 36 3 25 + 36 3 2 3 25 + 36 38 34 3 27 + 34 38 37 3 27 + 38 4 39 3 28 + 39 4 6 3 28 + 39 41 37 3 30 + 37 41 40 3 30 + 41 44 42 3 32 + 42 44 43 3 32 + 44 75 45 3 34 + 45 75 76 3 34 + 75 77 76 3 34 + 76 77 78 3 34 + 77 79 78 3 34 + 78 79 80 3 34 + 79 47 80 3 34 + 80 47 46 3 34 + 47 50 48 3 36 + 48 50 49 3 36 + 50 81 51 3 37 + 51 81 82 3 37 + 81 83 82 3 37 + 82 83 84 3 37 + 83 10 84 3 37 + 84 10 12 3 37 + 51 13 49 3 38 + 49 13 15 3 38 + 48 53 46 3 40 + 46 53 52 3 40 + 53 56 54 3 42 + 54 56 55 3 42 + 56 59 57 3 44 + 57 59 58 3 44 + 59 28 60 3 45 + 60 28 30 3 45 + 60 31 58 3 46 + 58 31 33 3 46 + 57 40 55 3 47 + 55 40 42 3 47 + 54 43 52 3 48 + 52 43 45 3 48 + 27 85 25 3 49 + 25 85 86 3 49 + 85 87 86 3 49 + 86 87 88 3 49 + 87 89 88 3 49 + 88 89 90 3 49 + 89 91 90 3 49 + 90 91 92 3 49 + 91 16 92 3 49 + 92 16 18 3 49 + 24 93 22 3 50 + 22 93 94 3 50 + 93 19 94 3 50 + 94 19 21 3 50 + 3 1 2 2 1 + 6 4 5 2 2 + 9 7 8 2 4 + 12 10 11 2 7 + 15 13 14 2 9 + 18 16 17 2 11 + 21 19 67 2 13 + 67 19 20 2 13 + 24 22 74 2 15 + 24 74 23 2 15 + 27 25 26 2 17 + 30 28 29 2 19 + 33 31 32 2 21 + 36 34 35 2 23 + 39 37 38 2 26 + 42 40 41 2 29 + 45 43 44 2 31 + 48 46 47 2 33 + 51 49 50 2 35 + 54 52 53 2 39 + 57 55 56 2 41 + 60 58 59 2 43 + 1 8 95 1 51 + 1 95 5 1 51 + 5 95 61 1 51 + 61 95 63 1 51 + 63 95 65 1 51 + 65 95 8 1 51 + 4 38 36 1 52 + 4 36 2 1 52 + 7 10 66 1 53 + 66 10 83 1 53 + 66 83 64 1 53 + 64 83 77 1 53 + 64 77 75 1 53 + 64 75 62 1 53 + 62 75 41 1 53 + 62 41 39 1 53 + 62 39 6 1 53 + 41 75 44 1 53 + 77 83 81 1 53 + 77 81 79 1 53 + 79 81 50 1 53 + 79 50 47 1 53 + 98 97 100 1 54 + 99 98 100 1 54 + 99 100 35 1 54 + 99 35 96 1 54 + 99 96 71 1 54 + 99 71 98 1 54 + 98 71 68 1 54 + 98 68 97 1 54 + 97 68 11 1 54 + 97 11 9 1 54 + 97 9 100 1 54 + 100 9 3 1 54 + 100 3 35 1 54 + 11 68 20 1 54 + 11 20 17 1 54 + 11 17 14 1 54 + 71 96 23 1 54 + 23 96 26 1 54 + 26 96 29 1 54 + 29 96 32 1 54 + 32 96 35 1 54 + 13 51 82 1 55 + 13 82 84 1 55 + 13 84 12 1 55 + 103 104 105 1 56 + 101 103 105 1 56 + 101 105 53 1 56 + 101 53 48 1 56 + 101 48 102 1 56 + 101 102 89 1 56 + 101 89 87 1 56 + 101 87 103 1 56 + 103 87 85 1 56 + 103 85 104 1 56 + 104 85 59 1 56 + 104 59 56 1 56 + 104 56 105 1 56 + 105 56 53 1 56 + 59 85 28 1 56 + 28 85 27 1 56 + 89 102 91 1 56 + 91 102 49 1 56 + 91 49 15 1 56 + 91 15 16 1 56 + 49 102 48 1 56 + 106 107 108 1 57 + 106 108 109 1 57 + 106 109 88 1 57 + 106 88 90 1 57 + 106 90 107 1 57 + 107 90 92 1 57 + 107 92 18 1 57 + 107 18 19 1 57 + 107 19 93 1 57 + 107 93 108 1 57 + 108 93 109 1 57 + 109 93 24 1 57 + 109 24 25 1 57 + 109 25 86 1 57 + 109 86 88 1 57 + 94 21 70 1 58 + 94 70 73 1 58 + 94 73 22 1 58 + 31 60 30 1 59 + 34 37 110 1 60 + 34 110 33 1 60 + 33 110 58 1 60 + 58 110 57 1 60 + 57 110 40 1 60 + 40 110 37 1 60 + 43 54 55 1 61 + 43 55 42 1 61 + 46 52 111 1 62 + 46 111 80 1 62 + 80 111 78 1 62 + 78 111 76 1 62 + 76 111 45 1 62 + 45 111 52 1 62 diff --git a/testing/data/surface.vert b/testing/data/surface.vert new file mode 100644 index 000000000..283648c70 --- /dev/null +++ b/testing/data/surface.vert @@ -0,0 +1,114 @@ +# MSMS solvent excluded surface vertices for /tmp/tmpcQE9uf/xxxx.xyzr +#vertex #sphere density probe_r + 111 10 1.00 1.40 + 28.496 29.535 15.041 -0.552 -0.083 -0.830 0 8 2 + 29.029 29.097 14.270 -0.932 0.230 -0.279 0 2 2 + 28.733 28.531 14.270 -0.721 0.634 -0.279 0 1 2 + 29.163 29.412 14.202 -0.858 0.404 -0.317 0 2 2 + 28.601 29.781 14.988 -0.456 0.141 -0.879 0 8 2 + 28.941 29.758 14.734 -0.699 0.157 -0.698 0 5 2 + 28.720 28.549 16.428 -0.822 -0.515 0.244 0 5 2 + 28.428 28.835 16.313 -0.614 -0.719 0.326 0 8 2 + 28.646 27.637 15.896 -0.769 0.137 0.624 0 1 2 + 29.480 28.162 16.988 -0.399 -0.730 0.554 0 5 2 + 29.407 27.249 16.455 -0.347 -0.078 0.935 0 1 2 + 29.762 28.160 17.305 -0.601 -0.729 0.328 0 9 2 + 30.975 28.039 17.174 0.502 -0.839 0.209 0 9 2 + 30.957 27.094 16.288 0.515 -0.164 0.841 0 1 2 + 31.909 27.584 16.288 -0.165 -0.514 0.841 0 3 2 + 31.941 27.523 16.255 -0.148 -0.548 0.823 0 3 2 + 30.989 27.033 16.255 0.532 -0.198 0.823 0 1 2 + 32.219 27.063 16.130 -0.346 -0.220 0.912 0 4 2 + 32.218 26.476 15.829 -0.347 -0.611 0.712 0 4 2 + 30.988 26.395 15.928 0.532 -0.553 0.641 0 1 2 + 31.086 26.090 15.676 0.462 -0.335 0.821 0 6 2 + 31.078 26.085 13.868 0.456 -0.339 -0.823 0 6 2 + 30.979 26.389 13.615 0.527 -0.556 -0.643 0 1 2 + 32.209 26.471 13.703 -0.352 -0.615 -0.706 0 4 2 + 32.208 27.085 13.393 -0.354 -0.205 -0.913 0 4 2 + 30.977 27.057 13.278 0.525 -0.185 -0.830 0 1 2 + 31.929 27.547 13.278 -0.155 -0.535 -0.830 0 3 2 + 31.716 27.960 13.131 -0.273 -0.305 -0.912 0 3 2 + 30.764 27.470 13.131 0.407 0.045 -0.912 0 1 2 + 31.059 28.037 13.131 0.196 -0.360 -0.912 0 2 2 + 30.543 28.306 13.021 -0.091 -0.210 -0.973 0 2 2 + 30.248 27.740 13.021 0.120 0.194 -0.973 0 1 2 + 30.429 28.690 12.883 -0.009 -0.484 -0.875 0 7 2 + 29.396 29.230 13.494 -0.948 0.006 -0.319 0 7 2 + 28.928 28.430 13.802 -0.613 0.578 -0.539 0 1 2 + 29.223 28.996 13.802 -0.824 0.173 -0.539 0 2 2 + 29.454 29.704 13.753 -0.895 0.438 -0.083 0 7 2 + 29.297 29.603 14.134 -0.783 0.510 -0.355 0 2 2 + 29.075 29.949 14.666 -0.624 0.263 -0.736 0 5 2 + 30.525 30.319 13.801 0.079 0.996 -0.040 0 7 2 + 30.445 30.734 14.727 0.136 0.699 -0.702 0 5 2 + 30.667 30.388 14.194 -0.022 0.947 -0.322 0 2 2 + 30.971 30.404 14.311 0.147 0.955 -0.257 0 2 2 + 30.749 30.750 14.843 0.305 0.708 -0.637 0 5 2 + 30.884 31.035 15.125 0.208 0.504 -0.838 0 10 2 + 31.679 30.601 16.431 0.931 0.109 0.349 0 10 2 + 31.764 30.194 16.513 0.870 0.399 0.290 0 5 2 + 32.643 29.772 15.980 0.242 0.701 0.671 0 3 2 + 32.506 28.802 16.524 0.166 0.162 0.973 0 3 2 + 31.627 29.224 17.056 0.793 -0.140 0.592 0 5 2 + 31.442 28.991 17.358 0.926 0.027 0.377 0 9 2 + 31.162 30.983 15.210 0.461 0.457 -0.761 0 10 2 + 31.983 30.261 14.420 -0.125 0.973 -0.196 0 3 2 + 31.326 30.337 14.420 0.344 0.918 -0.196 0 2 2 + 31.300 30.111 13.851 0.330 0.793 -0.512 0 2 2 + 31.956 30.035 13.851 -0.139 0.847 -0.512 0 3 2 + 31.021 30.102 13.532 0.529 0.799 -0.285 0 7 2 + 30.884 28.921 12.885 0.404 -0.274 -0.872 0 7 2 + 31.781 28.525 13.024 -0.237 0.008 -0.972 0 3 2 + 31.125 28.601 13.024 0.232 -0.046 -0.972 0 2 2 + 28.689 30.558 15.542 -0.376 0.847 -0.375 -5 8 2 + 29.053 30.752 15.442 -0.636 0.709 -0.304 -5 5 2 + 28.645 30.468 16.495 -0.416 0.765 0.492 -5 8 2 + 28.997 30.636 16.661 -0.668 0.645 0.373 -5 5 2 + 28.514 29.601 16.883 -0.535 -0.023 0.844 -5 8 2 + 28.830 29.528 17.157 -0.761 0.029 0.648 -5 5 2 + 31.029 26.249 15.791 0.502 -0.449 0.739 -16 6 2 + 29.866 25.737 15.467 -0.091 -0.918 0.386 -16 1 2 + 30.040 25.669 15.385 -0.216 -0.869 0.444 16 6 2 + 30.208 25.575 15.316 -0.335 -0.802 0.494 -16 6 2 + 29.861 25.734 14.088 -0.095 -0.920 -0.381 -16 1 2 + 30.036 25.666 14.169 -0.219 -0.872 -0.438 16 6 2 + 30.204 25.573 14.237 -0.339 -0.805 -0.487 -16 6 2 + 31.021 26.244 13.753 0.496 -0.452 -0.741 -16 6 2 + 29.771 31.156 15.505 -0.238 0.933 -0.269 -34 5 2 + 30.120 31.353 15.643 -0.487 0.793 -0.367 -34 10 2 + 29.820 31.063 16.749 -0.211 0.882 0.422 -34 5 2 + 30.158 31.281 16.616 -0.452 0.727 0.517 -34 10 2 + 30.843 30.570 17.266 0.358 0.608 0.709 -34 5 2 + 30.958 30.894 17.020 0.275 0.376 0.885 -34 10 2 + 30.667 29.937 17.666 0.260 0.256 0.931 -37 5 2 + 30.690 29.549 17.835 0.243 0.533 0.810 -37 9 2 + 29.464 29.342 17.628 -0.408 -0.075 0.910 -37 5 2 + 29.749 29.083 17.805 -0.612 0.110 0.783 -37 9 2 + 33.070 28.089 13.250 0.479 -0.234 -0.846 -49 3 2 + 33.257 27.584 13.368 0.346 0.127 -0.930 -49 4 2 + 33.889 28.470 14.134 0.935 -0.022 -0.355 -49 3 2 + 34.010 27.934 14.180 0.848 0.361 -0.388 -49 4 2 + 33.894 28.460 15.398 0.937 -0.028 0.347 -49 3 2 + 34.015 27.925 15.342 0.851 0.355 0.387 -49 4 2 + 33.082 28.065 16.282 0.486 -0.247 0.838 -49 3 2 + 33.268 27.562 16.155 0.353 0.113 0.929 -49 4 2 + 32.453 25.920 14.767 -0.190 -0.982 0.003 -50 4 2 + 31.286 25.617 14.772 0.644 -0.765 -0.001 -50 6 2 + 28.003 29.626 15.954 -1.000 -0.000 -0.000 51 8 1 + 29.475 26.861 13.145 -0.309 -0.294 -0.905 54 1 1 + 28.575 26.861 15.689 -0.809 -0.294 0.509 54 1 1 + 28.575 26.332 14.773 -0.809 -0.588 -0.000 54 1 1 + 28.575 26.861 13.857 -0.809 -0.294 -0.509 54 1 1 + 28.231 27.390 14.773 -1.000 -0.000 -0.000 54 1 1 + 33.663 29.568 14.773 0.809 0.588 0.000 56 3 1 + 33.663 29.039 15.689 0.809 0.294 0.509 56 3 1 + 33.663 29.039 13.857 0.809 0.294 -0.509 56 3 1 + 32.763 29.039 13.145 0.309 0.294 -0.905 56 3 1 + 32.763 29.895 13.767 0.309 0.769 -0.559 56 3 1 + 34.238 27.393 14.762 1.000 0.000 0.000 57 4 1 + 33.799 26.863 15.681 0.707 -0.354 0.612 57 4 1 + 33.799 26.332 14.762 0.707 -0.707 -0.000 57 4 1 + 33.799 26.863 13.843 0.707 -0.354 -0.612 57 4 1 + 29.889 29.517 12.939 -0.500 0.268 -0.824 60 7 1 + 31.205 31.434 16.047 0.500 0.866 0.000 62 10 1 diff --git a/testing/data/ter-records/atom-solvent.pdb b/testing/data/ter-records/atom-solvent.pdb new file mode 100644 index 000000000..5f9a240b2 --- /dev/null +++ b/testing/data/ter-records/atom-solvent.pdb @@ -0,0 +1,3 @@ +ATOM 8385 O HOH A2001 -41.587 32.457 -13.024 1.00 58.94 O +ATOM 8386 O HOH A2002 -56.907 11.915 4.210 1.00 34.17 O +END diff --git a/testing/data/ter-records/gap.pdb b/testing/data/ter-records/gap.pdb new file mode 100644 index 000000000..bcae3977d --- /dev/null +++ b/testing/data/ter-records/gap.pdb @@ -0,0 +1,29 @@ +ATOM 2437 N GLN B 151 -10.455 6.128 -0.721 1.00 88.69 N +ATOM 2438 CA GLN B 151 -9.051 6.525 -0.653 1.00 89.26 C +ATOM 2439 C GLN B 151 -8.228 5.802 -1.721 1.00 90.29 C +ATOM 2440 O GLN B 151 -8.073 4.586 -1.672 1.00 90.17 O +ATOM 2441 CB GLN B 151 -8.494 6.235 0.744 1.00 88.21 C +ATOM 2442 CG GLN B 151 -9.122 7.101 1.830 1.00 86.38 C +ATOM 2443 CD GLN B 151 -8.612 6.786 3.230 1.00 85.26 C +ATOM 2444 OE1 GLN B 151 -8.963 7.470 4.195 1.00 83.99 O +ATOM 2445 NE2 GLN B 151 -7.786 5.749 3.349 1.00 84.39 N +ATOM 2446 N ALA B 152 -7.718 6.570 -2.685 1.00 91.86 N +ATOM 2447 CA ALA B 152 -6.909 6.056 -3.797 1.00 92.34 C +ATOM 2448 C ALA B 152 -7.766 5.299 -4.802 1.00 92.13 C +ATOM 2449 O ALA B 152 -8.231 4.199 -4.521 1.00 91.38 O +ATOM 2450 CB ALA B 152 -5.776 5.141 -3.280 1.00 92.74 C +ATOM 2451 N GLY B 159 -8.159 13.592 -5.819 1.00 67.28 N +ATOM 2452 CA GLY B 159 -7.800 13.290 -4.445 1.00 68.25 C +ATOM 2453 C GLY B 159 -8.619 14.086 -3.445 1.00 68.96 C +ATOM 2454 O GLY B 159 -9.110 13.543 -2.454 1.00 68.89 O +ATOM 2455 N GLN B 160 -8.762 15.382 -3.701 1.00 69.25 N +ATOM 2456 CA GLN B 160 -9.529 16.243 -2.821 1.00 69.07 C +ATOM 2457 C GLN B 160 -11.002 15.921 -2.988 1.00 68.78 C +ATOM 2458 O GLN B 160 -11.716 15.711 -2.007 1.00 68.51 O +ATOM 2459 CB GLN B 160 -9.287 17.712 -3.163 1.00 69.98 C +ATOM 2460 CG GLN B 160 -8.543 18.478 -2.081 1.00 71.34 C +ATOM 2461 CD GLN B 160 -8.609 19.977 -2.291 1.00 71.28 C +ATOM 2462 OE1 GLN B 160 -9.694 20.534 -2.517 1.00 70.25 O +ATOM 2463 NE2 GLN B 160 -7.455 20.643 -2.211 1.00 69.49 N +TER +END diff --git a/testing/data/ter-records/hetatm-polymer.pdb b/testing/data/ter-records/hetatm-polymer.pdb new file mode 100644 index 000000000..b0ba6190b --- /dev/null +++ b/testing/data/ter-records/hetatm-polymer.pdb @@ -0,0 +1,27 @@ +ATOM 1636 N LEU B 49 -44.418 12.220 -13.980 1.00 48.92 N +ATOM 1637 CA LEU B 49 -43.079 11.991 -13.461 1.00 50.19 C +ATOM 1638 C LEU B 49 -43.068 11.055 -12.255 1.00 51.22 C +ATOM 1639 O LEU B 49 -42.067 10.383 -11.968 1.00 50.38 O +ATOM 1640 CB LEU B 49 -42.429 13.335 -13.137 1.00 49.88 C +ATOM 1641 CG LEU B 49 -41.918 14.074 -14.380 1.00 47.69 C +ATOM 1642 CD1 LEU B 49 -41.922 15.573 -14.155 1.00 45.84 C +ATOM 1643 CD2 LEU B 49 -40.526 13.542 -14.727 1.00 44.85 C +HETATM 1644 N MSE B 50 -44.193 11.008 -11.552 1.00 52.61 N +HETATM 1645 CA MSE B 50 -44.322 10.128 -10.403 1.00 53.32 C +HETATM 1646 C MSE B 50 -44.392 8.706 -10.944 1.00 53.69 C +HETATM 1647 O MSE B 50 -43.820 7.783 -10.370 1.00 54.40 O +HETATM 1648 CB MSE B 50 -45.605 10.426 -9.645 1.00 54.39 C +HETATM 1649 CG MSE B 50 -45.486 11.396 -8.513 1.00 57.63 C +HETATM 1650 SE MSE B 50 -47.238 11.822 -7.856 1.00 64.35 SE +HETATM 1651 CE MSE B 50 -47.361 10.412 -6.542 1.00 59.98 C +ATOM 1652 N GLN B 51 -45.108 8.544 -12.054 1.00 52.72 N +ATOM 1653 CA GLN B 51 -45.263 7.244 -12.686 1.00 49.89 C +ATOM 1654 C GLN B 51 -43.923 6.753 -13.206 1.00 49.32 C +ATOM 1655 O GLN B 51 -43.555 5.599 -12.997 1.00 48.88 O +ATOM 1656 CB GLN B 51 -46.247 7.339 -13.839 1.00 49.72 C +ATOM 1657 CG GLN B 51 -47.702 7.484 -13.450 1.00 51.79 C +ATOM 1658 CD GLN B 51 -48.569 7.807 -14.660 1.00 56.53 C +ATOM 1659 OE1 GLN B 51 -48.327 7.305 -15.770 1.00 58.93 O +ATOM 1660 NE2 GLN B 51 -49.587 8.648 -14.457 1.00 57.63 N +TER +END diff --git a/testing/data/ter-records/multi-model.pdb b/testing/data/ter-records/multi-model.pdb new file mode 100644 index 000000000..89dc7c4bb --- /dev/null +++ b/testing/data/ter-records/multi-model.pdb @@ -0,0 +1,69 @@ +MODEL 1 +ATOM 1260 N ASN A 84 -10.365 -11.814 11.470 1.00 0.00 N +ATOM 1261 CA ASN A 84 -10.393 -12.611 10.251 1.00 0.00 C +ATOM 1262 C ASN A 84 -10.138 -11.738 9.026 1.00 0.00 C +ATOM 1263 O ASN A 84 -9.689 -10.598 9.147 1.00 0.00 O +ATOM 1264 CB ASN A 84 -11.739 -13.329 10.118 1.00 0.00 C +ATOM 1265 CG ASN A 84 -11.580 -14.822 9.909 1.00 0.00 C +ATOM 1266 OD1 ASN A 84 -11.818 -15.336 8.816 1.00 0.00 O +ATOM 1267 ND2 ASN A 84 -11.175 -15.528 10.959 1.00 0.00 N +ATOM 1268 H ASN A 84 -11.177 -11.344 11.751 1.00 0.00 H +ATOM 1269 HA ASN A 84 -9.608 -13.349 10.320 1.00 0.00 H +ATOM 1270 HB2 ASN A 84 -12.314 -13.171 11.019 1.00 0.00 H +ATOM 1271 HB3 ASN A 84 -12.279 -12.920 9.276 1.00 0.00 H +ATOM 1272 HD21 ASN A 84 -11.004 -15.051 11.798 1.00 0.00 H +ATOM 1273 HD22 ASN A 84 -11.064 -16.495 10.851 1.00 0.00 H +ATOM 1274 N VAL A 85 -10.426 -12.280 7.848 1.00 0.00 N +ATOM 1275 CA VAL A 85 -10.227 -11.552 6.601 1.00 0.00 C +ATOM 1276 C VAL A 85 -11.394 -11.771 5.644 1.00 0.00 C +ATOM 1277 O VAL A 85 -11.633 -12.936 5.261 1.00 0.00 O +ATOM 1278 CB VAL A 85 -8.920 -11.976 5.906 1.00 0.00 C +ATOM 1279 CG1 VAL A 85 -7.715 -11.414 6.644 1.00 0.00 C +ATOM 1280 CG2 VAL A 85 -8.835 -13.491 5.806 1.00 0.00 C +ATOM 1281 OXT VAL A 85 -12.060 -10.777 5.287 1.00 0.00 O +ATOM 1282 H VAL A 85 -10.780 -13.192 7.817 1.00 0.00 H +ATOM 1283 HA VAL A 85 -10.161 -10.500 6.837 1.00 0.00 H +ATOM 1284 HB VAL A 85 -8.922 -11.570 4.904 1.00 0.00 H +ATOM 1285 HG11 VAL A 85 -6.894 -11.294 5.953 1.00 0.00 H +ATOM 1286 HG12 VAL A 85 -7.426 -12.094 7.431 1.00 0.00 H +ATOM 1287 HG13 VAL A 85 -7.969 -10.455 7.071 1.00 0.00 H +ATOM 1288 HG21 VAL A 85 -8.995 -13.925 6.782 1.00 0.00 H +ATOM 1289 HG22 VAL A 85 -7.859 -13.774 5.442 1.00 0.00 H +ATOM 1290 HG23 VAL A 85 -9.592 -13.850 5.124 1.00 0.00 H +TER 1291 VAL A 85 +ENDMDL +MODEL 2 +ATOM 1260 N ASN A 84 -11.169 -12.733 13.691 1.00 0.00 N +ATOM 1261 CA ASN A 84 -12.376 -13.539 13.578 1.00 0.00 C +ATOM 1262 C ASN A 84 -13.134 -13.571 14.901 1.00 0.00 C +ATOM 1263 O ASN A 84 -14.364 -13.609 14.924 1.00 0.00 O +ATOM 1264 CB ASN A 84 -12.022 -14.962 13.143 1.00 0.00 C +ATOM 1265 CG ASN A 84 -11.745 -15.061 11.654 1.00 0.00 C +ATOM 1266 OD1 ASN A 84 -12.415 -15.801 10.935 1.00 0.00 O +ATOM 1267 ND2 ASN A 84 -10.751 -14.316 11.184 1.00 0.00 N +ATOM 1268 H ASN A 84 -10.308 -13.179 13.827 1.00 0.00 H +ATOM 1269 HA ASN A 84 -13.007 -13.088 12.827 1.00 0.00 H +ATOM 1270 HB2 ASN A 84 -11.141 -15.284 13.675 1.00 0.00 H +ATOM 1271 HB3 ASN A 84 -12.845 -15.619 13.382 1.00 0.00 H +ATOM 1272 HD21 ASN A 84 -10.259 -13.748 11.813 1.00 0.00 H +ATOM 1273 HD22 ASN A 84 -10.552 -14.362 10.225 1.00 0.00 H +ATOM 1274 N VAL A 85 -12.390 -13.555 16.004 1.00 0.00 N +ATOM 1275 CA VAL A 85 -12.992 -13.581 17.333 1.00 0.00 C +ATOM 1276 C VAL A 85 -12.837 -12.235 18.032 1.00 0.00 C +ATOM 1277 O VAL A 85 -13.414 -12.067 19.126 1.00 0.00 O +ATOM 1278 CB VAL A 85 -12.365 -14.679 18.215 1.00 0.00 C +ATOM 1279 CG1 VAL A 85 -13.148 -14.834 19.509 1.00 0.00 C +ATOM 1280 CG2 VAL A 85 -12.296 -16.000 17.464 1.00 0.00 C +ATOM 1281 OXT VAL A 85 -12.138 -11.359 17.480 1.00 0.00 O +ATOM 1282 H VAL A 85 -11.414 -13.523 15.923 1.00 0.00 H +ATOM 1283 HA VAL A 85 -14.043 -13.797 17.218 1.00 0.00 H +ATOM 1284 HB VAL A 85 -11.357 -14.378 18.465 1.00 0.00 H +ATOM 1285 HG11 VAL A 85 -12.857 -15.751 19.998 1.00 0.00 H +ATOM 1286 HG12 VAL A 85 -14.206 -14.863 19.288 1.00 0.00 H +ATOM 1287 HG13 VAL A 85 -12.941 -13.996 20.159 1.00 0.00 H +ATOM 1288 HG21 VAL A 85 -11.431 -16.556 17.796 1.00 0.00 H +ATOM 1289 HG22 VAL A 85 -12.217 -15.811 16.406 1.00 0.00 H +ATOM 1290 HG23 VAL A 85 -13.190 -16.573 17.663 1.00 0.00 H +TER 1291 VAL A 85 +ENDMDL +END diff --git a/testing/data/ter-records/no-polymer.pdb b/testing/data/ter-records/no-polymer.pdb new file mode 100644 index 000000000..a1ad76bca --- /dev/null +++ b/testing/data/ter-records/no-polymer.pdb @@ -0,0 +1,33 @@ +HETATM 8352 PG GTP A1181 -51.165 16.348 3.907 1.00 56.37 P +HETATM 8353 O1G GTP A1181 -50.185 17.422 3.660 1.00 63.20 O +HETATM 8354 O2G GTP A1181 -50.432 14.960 4.218 1.00 55.97 O +HETATM 8355 O3G GTP A1181 -52.070 16.109 2.613 1.00 51.62 O +HETATM 8356 O3B GTP A1181 -52.125 16.728 5.141 1.00 54.27 O +HETATM 8357 PB GTP A1181 -52.872 18.128 4.854 1.00 54.12 P +HETATM 8358 O1B GTP A1181 -51.860 19.193 5.165 1.00 48.17 O +HETATM 8359 O2B GTP A1181 -53.434 18.316 3.360 1.00 53.20 O +HETATM 8360 O3A GTP A1181 -53.960 18.133 6.013 1.00 55.16 O +HETATM 8361 PA GTP A1181 -55.156 19.161 5.818 1.00 56.07 P +HETATM 8362 O1A GTP A1181 -54.681 20.551 5.689 1.00 58.29 O +HETATM 8363 O2A GTP A1181 -56.032 18.758 4.517 1.00 49.68 O +HETATM 8364 O5' GTP A1181 -55.961 18.876 7.189 1.00 58.71 O +HETATM 8365 C5' GTP A1181 -57.123 19.609 7.191 1.00 63.65 C +HETATM 8366 C4' GTP A1181 -57.861 19.358 8.483 1.00 64.00 C +HETATM 8367 O4' GTP A1181 -57.074 19.921 9.585 1.00 63.36 O +HETATM 8368 C3' GTP A1181 -59.162 20.103 8.367 1.00 65.72 C +HETATM 8369 O3' GTP A1181 -60.256 19.195 8.347 1.00 69.61 O +HETATM 8370 C2' GTP A1181 -59.217 21.081 9.517 1.00 65.18 C +HETATM 8371 O2' GTP A1181 -60.384 20.904 10.319 1.00 69.59 O +HETATM 8372 C1' GTP A1181 -57.921 20.861 10.312 1.00 64.08 C +HETATM 8373 N9 GTP A1181 -57.307 22.156 10.496 1.00 62.42 N +HETATM 8374 C8 GTP A1181 -56.566 22.887 9.595 1.00 62.16 C +HETATM 8375 N7 GTP A1181 -56.223 24.025 10.135 1.00 62.21 N +HETATM 8376 C5 GTP A1181 -56.729 24.089 11.397 1.00 63.81 C +HETATM 8377 C6 GTP A1181 -56.713 25.065 12.464 1.00 63.91 C +HETATM 8378 O6 GTP A1181 -56.133 26.125 12.335 1.00 65.26 O +HETATM 8379 N1 GTP A1181 -57.364 24.765 13.640 1.00 63.88 N +HETATM 8380 C2 GTP A1181 -58.033 23.563 13.792 1.00 63.04 C +HETATM 8381 N2 GTP A1181 -58.675 23.290 14.975 1.00 60.58 N +HETATM 8382 N3 GTP A1181 -58.048 22.659 12.818 1.00 62.42 N +HETATM 8383 C4 GTP A1181 -57.449 22.900 11.618 1.00 62.82 C +END diff --git a/testing/data/ter-records/no-solvent.pdb b/testing/data/ter-records/no-solvent.pdb new file mode 100644 index 000000000..46c39dbc3 --- /dev/null +++ b/testing/data/ter-records/no-solvent.pdb @@ -0,0 +1,24 @@ +ATOM 8329 N CYS B 951 -44.374 -2.004 15.270 1.00 67.12 N +ATOM 8330 CA CYS B 951 -45.227 -2.174 14.094 1.00 68.58 C +ATOM 8331 C CYS B 951 -44.821 -1.267 12.945 1.00 69.34 C +ATOM 8332 O CYS B 951 -44.960 -1.642 11.780 1.00 70.18 O +ATOM 8333 CB CYS B 951 -46.686 -1.851 14.435 1.00 69.63 C +ATOM 8334 SG CYS B 951 -47.420 -2.799 15.788 1.00 70.33 S +ATOM 8335 N ARG B 952 -44.332 -0.068 13.266 1.00 69.96 N +ATOM 8336 CA ARG B 952 -43.963 0.915 12.235 1.00 68.31 C +ATOM 8337 C ARG B 952 -42.470 0.995 11.913 1.00 69.54 C +ATOM 8338 O ARG B 952 -42.105 1.119 10.753 1.00 70.39 O +ATOM 8339 CB ARG B 952 -44.460 2.295 12.652 1.00 64.62 C +ATOM 8340 CG ARG B 952 -45.854 2.310 13.247 1.00 59.70 C +ATOM 8341 CD ARG B 952 -45.931 3.489 14.167 1.00 57.98 C +ATOM 8342 NE ARG B 952 -47.253 3.786 14.704 1.00 55.80 N +ATOM 8343 CZ ARG B 952 -48.279 4.227 13.986 1.00 55.47 C +ATOM 8344 NH1 ARG B 952 -48.156 4.409 12.680 1.00 54.30 N +ATOM 8345 NH2 ARG B 952 -49.415 4.550 14.590 1.00 54.85 N +ATOM 8346 N GLY B 953 -41.621 0.948 12.932 1.00 71.27 N +ATOM 8347 CA GLY B 953 -40.199 1.016 12.706 1.00 72.96 C +ATOM 8348 C GLY B 953 -39.413 1.923 13.633 1.00 74.52 C +ATOM 8349 O GLY B 953 -39.937 2.901 14.202 1.00 74.08 O +ATOM 8350 N LEU B 954 -38.138 1.770 13.611 1.00 76.47 N +TER +END diff --git a/testing/data/ter-records/solvent.pdb b/testing/data/ter-records/solvent.pdb new file mode 100644 index 000000000..2a5ca44d4 --- /dev/null +++ b/testing/data/ter-records/solvent.pdb @@ -0,0 +1,3 @@ +HETATM 8385 O HOH A2001 -41.587 32.457 -13.024 1.00 58.94 O +HETATM 8386 O HOH A2002 -56.907 11.915 4.210 1.00 34.17 O +END diff --git a/testing/data/ter-records/two-chains.pdb b/testing/data/ter-records/two-chains.pdb new file mode 100644 index 000000000..6025cea28 --- /dev/null +++ b/testing/data/ter-records/two-chains.pdb @@ -0,0 +1,35 @@ +ATOM 1354 N PHE A 178 -49.608 44.428 2.696 1.00 59.92 N +ATOM 1355 CA PHE A 178 -50.635 43.929 1.781 1.00 62.06 C +ATOM 1356 C PHE A 178 -51.770 44.941 1.708 1.00 63.81 C +ATOM 1357 O PHE A 178 -52.062 45.631 2.681 1.00 65.01 O +ATOM 1358 CB PHE A 178 -51.180 42.569 2.254 1.00 60.72 C +ATOM 1359 CG PHE A 178 -50.237 41.407 2.020 1.00 58.96 C +ATOM 1360 CD1 PHE A 178 -50.302 40.269 2.821 1.00 57.36 C +ATOM 1361 CD2 PHE A 178 -49.296 41.441 0.992 1.00 56.95 C +ATOM 1362 CE1 PHE A 178 -49.439 39.191 2.600 1.00 57.18 C +ATOM 1363 CE2 PHE A 178 -48.433 40.365 0.766 1.00 54.46 C +ATOM 1364 CZ PHE A 178 -48.505 39.243 1.566 1.00 55.03 C +ATOM 1365 N VAL A 179 -52.409 45.038 0.552 1.00 66.12 N +ATOM 1366 CA VAL A 179 -53.515 45.974 0.398 1.00 67.57 C +ATOM 1367 C VAL A 179 -54.821 45.198 0.209 1.00 68.26 C +ATOM 1368 O VAL A 179 -55.522 44.941 1.216 1.00 67.97 O +ATOM 1369 CB VAL A 179 -53.291 46.885 -0.823 1.00 68.45 C +ATOM 1370 CG1 VAL A 179 -54.312 48.029 -0.814 1.00 68.92 C +ATOM 1371 CG2 VAL A 179 -51.851 47.415 -0.821 1.00 68.85 C +ATOM 1372 OXT VAL A 179 -55.113 44.828 -0.948 1.00 69.32 O +TER +ATOM 1374 N ALA B 18 -49.236 8.586 -26.698 1.00 69.49 N +ATOM 1375 CA ALA B 18 -48.584 7.358 -26.131 1.00 70.08 C +ATOM 1376 C ALA B 18 -47.126 7.629 -25.738 1.00 69.38 C +ATOM 1377 O ALA B 18 -46.221 7.472 -26.566 1.00 70.29 O +ATOM 1378 CB ALA B 18 -48.650 6.210 -27.159 1.00 69.35 C +ATOM 1379 N LEU B 19 -46.894 8.021 -24.479 1.00 67.54 N +ATOM 1380 CA LEU B 19 -45.533 8.328 -24.016 1.00 65.39 C +ATOM 1381 C LEU B 19 -44.904 7.342 -23.038 1.00 62.61 C +ATOM 1382 O LEU B 19 -45.301 7.269 -21.885 1.00 59.98 O +ATOM 1383 CB LEU B 19 -45.490 9.720 -23.389 1.00 66.66 C +ATOM 1384 CG LEU B 19 -45.778 10.907 -24.311 1.00 68.09 C +ATOM 1385 CD1 LEU B 19 -45.752 12.204 -23.483 1.00 69.41 C +ATOM 1386 CD2 LEU B 19 -44.758 10.941 -25.459 1.00 67.46 C +TER +END diff --git a/testing/data/test_PHE_pentamer.ply.gz b/testing/data/test_PHE_pentamer.ply.gz new file mode 100644 index 000000000..7f8982cf4 Binary files /dev/null and b/testing/data/test_PHE_pentamer.ply.gz differ diff --git a/testing/data/ubiquitin.psf b/testing/data/ubiquitin.psf new file mode 100644 index 000000000..c666c8571 --- /dev/null +++ b/testing/data/ubiquitin.psf @@ -0,0 +1,39231 @@ +PSF + + 1 !NTITLE + REMARKS original generated structure x-plor psf file + + 26190 !NATOM + 1 SOD 1 SOD SOD SOD 1.000000 22.9898 0 + 2 SOD 2 SOD SOD SOD 1.000000 22.9898 0 + 3 SOD 3 SOD SOD SOD 1.000000 22.9898 0 + 4 SOD 4 SOD SOD SOD 1.000000 22.9898 0 + 5 SOD 5 SOD SOD SOD 1.000000 22.9898 0 + 6 SOD 6 SOD SOD SOD 1.000000 22.9898 0 + 7 SOD 7 SOD SOD SOD 1.000000 22.9898 0 + 8 CLA 1 CLA CLA CLA -1.000000 35.4500 0 + 9 CLA 2 CLA CLA CLA -1.000000 35.4500 0 + 10 CLA 3 CLA CLA CLA -1.000000 35.4500 0 + 11 CLA 4 CLA CLA CLA -1.000000 35.4500 0 + 12 CLA 5 CLA CLA CLA -1.000000 35.4500 0 + 13 CLA 6 CLA CLA CLA -1.000000 35.4500 0 + 14 CLA 7 CLA CLA CLA -1.000000 35.4500 0 + 15 UBIQ 1 MET N NH3 -0.300000 14.0070 0 + 16 UBIQ 1 MET HT1 HC 0.330000 1.0080 0 + 17 UBIQ 1 MET HT2 HC 0.330000 1.0080 0 + 18 UBIQ 1 MET HT3 HC 0.330000 1.0080 0 + 19 UBIQ 1 MET CA CT1 0.210000 12.0110 0 + 20 UBIQ 1 MET HA HB 0.100000 1.0080 0 + 21 UBIQ 1 MET CB CT2 -0.180000 12.0110 0 + 22 UBIQ 1 MET HB1 HA 0.090000 1.0080 0 + 23 UBIQ 1 MET HB2 HA 0.090000 1.0080 0 + 24 UBIQ 1 MET CG CT2 -0.140000 12.0110 0 + 25 UBIQ 1 MET HG1 HA 0.090000 1.0080 0 + 26 UBIQ 1 MET HG2 HA 0.090000 1.0080 0 + 27 UBIQ 1 MET SD S -0.090000 32.0600 0 + 28 UBIQ 1 MET CE CT3 -0.220000 12.0110 0 + 29 UBIQ 1 MET HE1 HA 0.090000 1.0080 0 + 30 UBIQ 1 MET HE2 HA 0.090000 1.0080 0 + 31 UBIQ 1 MET HE3 HA 0.090000 1.0080 0 + 32 UBIQ 1 MET C C 0.510000 12.0110 0 + 33 UBIQ 1 MET O O -0.510000 15.9990 0 + 34 UBIQ 2 GLN N NH1 -0.470000 14.0070 0 + 35 UBIQ 2 GLN HN H 0.310000 1.0080 0 + 36 UBIQ 2 GLN CA CT1 0.070000 12.0110 0 + 37 UBIQ 2 GLN HA HB 0.090000 1.0080 0 + 38 UBIQ 2 GLN CB CT2 -0.180000 12.0110 0 + 39 UBIQ 2 GLN HB1 HA 0.090000 1.0080 0 + 40 UBIQ 2 GLN HB2 HA 0.090000 1.0080 0 + 41 UBIQ 2 GLN CG CT2 -0.180000 12.0110 0 + 42 UBIQ 2 GLN HG1 HA 0.090000 1.0080 0 + 43 UBIQ 2 GLN HG2 HA 0.090000 1.0080 0 + 44 UBIQ 2 GLN CD CC 0.550000 12.0110 0 + 45 UBIQ 2 GLN OE1 O -0.550000 15.9990 0 + 46 UBIQ 2 GLN NE2 NH2 -0.620000 14.0070 0 + 47 UBIQ 2 GLN HE21 H 0.320000 1.0080 0 + 48 UBIQ 2 GLN HE22 H 0.300000 1.0080 0 + 49 UBIQ 2 GLN C C 0.510000 12.0110 0 + 50 UBIQ 2 GLN O O -0.510000 15.9990 0 + 51 UBIQ 3 ILE N NH1 -0.470000 14.0070 0 + 52 UBIQ 3 ILE HN H 0.310000 1.0080 0 + 53 UBIQ 3 ILE CA CT1 0.070000 12.0110 0 + 54 UBIQ 3 ILE HA HB 0.090000 1.0080 0 + 55 UBIQ 3 ILE CB CT1 -0.090000 12.0110 0 + 56 UBIQ 3 ILE HB HA 0.090000 1.0080 0 + 57 UBIQ 3 ILE CG2 CT3 -0.270000 12.0110 0 + 58 UBIQ 3 ILE HG21 HA 0.090000 1.0080 0 + 59 UBIQ 3 ILE HG22 HA 0.090000 1.0080 0 + 60 UBIQ 3 ILE HG23 HA 0.090000 1.0080 0 + 61 UBIQ 3 ILE CG1 CT2 -0.180000 12.0110 0 + 62 UBIQ 3 ILE HG11 HA 0.090000 1.0080 0 + 63 UBIQ 3 ILE HG12 HA 0.090000 1.0080 0 + 64 UBIQ 3 ILE CD CT3 -0.270000 12.0110 0 + 65 UBIQ 3 ILE HD1 HA 0.090000 1.0080 0 + 66 UBIQ 3 ILE HD2 HA 0.090000 1.0080 0 + 67 UBIQ 3 ILE HD3 HA 0.090000 1.0080 0 + 68 UBIQ 3 ILE C C 0.510000 12.0110 0 + 69 UBIQ 3 ILE O O -0.510000 15.9990 0 + 70 UBIQ 4 PHE N NH1 -0.470000 14.0070 0 + 71 UBIQ 4 PHE HN H 0.310000 1.0080 0 + 72 UBIQ 4 PHE CA CT1 0.070000 12.0110 0 + 73 UBIQ 4 PHE HA HB 0.090000 1.0080 0 + 74 UBIQ 4 PHE CB CT2 -0.180000 12.0110 0 + 75 UBIQ 4 PHE HB1 HA 0.090000 1.0080 0 + 76 UBIQ 4 PHE HB2 HA 0.090000 1.0080 0 + 77 UBIQ 4 PHE CG CA 0.000000 12.0110 0 + 78 UBIQ 4 PHE CD1 CA -0.115000 12.0110 0 + 79 UBIQ 4 PHE HD1 HP 0.115000 1.0080 0 + 80 UBIQ 4 PHE CE1 CA -0.115000 12.0110 0 + 81 UBIQ 4 PHE HE1 HP 0.115000 1.0080 0 + 82 UBIQ 4 PHE CZ CA -0.115000 12.0110 0 + 83 UBIQ 4 PHE HZ HP 0.115000 1.0080 0 + 84 UBIQ 4 PHE CD2 CA -0.115000 12.0110 0 + 85 UBIQ 4 PHE HD2 HP 0.115000 1.0080 0 + 86 UBIQ 4 PHE CE2 CA -0.115000 12.0110 0 + 87 UBIQ 4 PHE HE2 HP 0.115000 1.0080 0 + 88 UBIQ 4 PHE C C 0.510000 12.0110 0 + 89 UBIQ 4 PHE O O -0.510000 15.9990 0 + 90 UBIQ 5 VAL N NH1 -0.470000 14.0070 0 + 91 UBIQ 5 VAL HN H 0.310000 1.0080 0 + 92 UBIQ 5 VAL CA CT1 0.070000 12.0110 0 + 93 UBIQ 5 VAL HA HB 0.090000 1.0080 0 + 94 UBIQ 5 VAL CB CT1 -0.090000 12.0110 0 + 95 UBIQ 5 VAL HB HA 0.090000 1.0080 0 + 96 UBIQ 5 VAL CG1 CT3 -0.270000 12.0110 0 + 97 UBIQ 5 VAL HG11 HA 0.090000 1.0080 0 + 98 UBIQ 5 VAL HG12 HA 0.090000 1.0080 0 + 99 UBIQ 5 VAL HG13 HA 0.090000 1.0080 0 + 100 UBIQ 5 VAL CG2 CT3 -0.270000 12.0110 0 + 101 UBIQ 5 VAL HG21 HA 0.090000 1.0080 0 + 102 UBIQ 5 VAL HG22 HA 0.090000 1.0080 0 + 103 UBIQ 5 VAL HG23 HA 0.090000 1.0080 0 + 104 UBIQ 5 VAL C C 0.510000 12.0110 0 + 105 UBIQ 5 VAL O O -0.510000 15.9990 0 + 106 UBIQ 6 LYS N NH1 -0.470000 14.0070 0 + 107 UBIQ 6 LYS HN H 0.310000 1.0080 0 + 108 UBIQ 6 LYS CA CT1 0.070000 12.0110 0 + 109 UBIQ 6 LYS HA HB 0.090000 1.0080 0 + 110 UBIQ 6 LYS CB CT2 -0.180000 12.0110 0 + 111 UBIQ 6 LYS HB1 HA 0.090000 1.0080 0 + 112 UBIQ 6 LYS HB2 HA 0.090000 1.0080 0 + 113 UBIQ 6 LYS CG CT2 -0.180000 12.0110 0 + 114 UBIQ 6 LYS HG1 HA 0.090000 1.0080 0 + 115 UBIQ 6 LYS HG2 HA 0.090000 1.0080 0 + 116 UBIQ 6 LYS CD CT2 -0.180000 12.0110 0 + 117 UBIQ 6 LYS HD1 HA 0.090000 1.0080 0 + 118 UBIQ 6 LYS HD2 HA 0.090000 1.0080 0 + 119 UBIQ 6 LYS CE CT2 0.210000 12.0110 0 + 120 UBIQ 6 LYS HE1 HA 0.050000 1.0080 0 + 121 UBIQ 6 LYS HE2 HA 0.050000 1.0080 0 + 122 UBIQ 6 LYS NZ NH3 -0.300000 14.0070 0 + 123 UBIQ 6 LYS HZ1 HC 0.330000 1.0080 0 + 124 UBIQ 6 LYS HZ2 HC 0.330000 1.0080 0 + 125 UBIQ 6 LYS HZ3 HC 0.330000 1.0080 0 + 126 UBIQ 6 LYS C C 0.510000 12.0110 0 + 127 UBIQ 6 LYS O O -0.510000 15.9990 0 + 128 UBIQ 7 THR N NH1 -0.470000 14.0070 0 + 129 UBIQ 7 THR HN H 0.310000 1.0080 0 + 130 UBIQ 7 THR CA CT1 0.070000 12.0110 0 + 131 UBIQ 7 THR HA HB 0.090000 1.0080 0 + 132 UBIQ 7 THR CB CT1 0.140000 12.0110 0 + 133 UBIQ 7 THR HB HA 0.090000 1.0080 0 + 134 UBIQ 7 THR OG1 OH1 -0.660000 15.9990 0 + 135 UBIQ 7 THR HG1 H 0.430000 1.0080 0 + 136 UBIQ 7 THR CG2 CT3 -0.270000 12.0110 0 + 137 UBIQ 7 THR HG21 HA 0.090000 1.0080 0 + 138 UBIQ 7 THR HG22 HA 0.090000 1.0080 0 + 139 UBIQ 7 THR HG23 HA 0.090000 1.0080 0 + 140 UBIQ 7 THR C C 0.510000 12.0110 0 + 141 UBIQ 7 THR O O -0.510000 15.9990 0 + 142 UBIQ 8 LEU N NH1 -0.470000 14.0070 0 + 143 UBIQ 8 LEU HN H 0.310000 1.0080 0 + 144 UBIQ 8 LEU CA CT1 0.070000 12.0110 0 + 145 UBIQ 8 LEU HA HB 0.090000 1.0080 0 + 146 UBIQ 8 LEU CB CT2 -0.180000 12.0110 0 + 147 UBIQ 8 LEU HB1 HA 0.090000 1.0080 0 + 148 UBIQ 8 LEU HB2 HA 0.090000 1.0080 0 + 149 UBIQ 8 LEU CG CT1 -0.090000 12.0110 0 + 150 UBIQ 8 LEU HG HA 0.090000 1.0080 0 + 151 UBIQ 8 LEU CD1 CT3 -0.270000 12.0110 0 + 152 UBIQ 8 LEU HD11 HA 0.090000 1.0080 0 + 153 UBIQ 8 LEU HD12 HA 0.090000 1.0080 0 + 154 UBIQ 8 LEU HD13 HA 0.090000 1.0080 0 + 155 UBIQ 8 LEU CD2 CT3 -0.270000 12.0110 0 + 156 UBIQ 8 LEU HD21 HA 0.090000 1.0080 0 + 157 UBIQ 8 LEU HD22 HA 0.090000 1.0080 0 + 158 UBIQ 8 LEU HD23 HA 0.090000 1.0080 0 + 159 UBIQ 8 LEU C C 0.510000 12.0110 0 + 160 UBIQ 8 LEU O O -0.510000 15.9990 0 + 161 UBIQ 9 THR N NH1 -0.470000 14.0070 0 + 162 UBIQ 9 THR HN H 0.310000 1.0080 0 + 163 UBIQ 9 THR CA CT1 0.070000 12.0110 0 + 164 UBIQ 9 THR HA HB 0.090000 1.0080 0 + 165 UBIQ 9 THR CB CT1 0.140000 12.0110 0 + 166 UBIQ 9 THR HB HA 0.090000 1.0080 0 + 167 UBIQ 9 THR OG1 OH1 -0.660000 15.9990 0 + 168 UBIQ 9 THR HG1 H 0.430000 1.0080 0 + 169 UBIQ 9 THR CG2 CT3 -0.270000 12.0110 0 + 170 UBIQ 9 THR HG21 HA 0.090000 1.0080 0 + 171 UBIQ 9 THR HG22 HA 0.090000 1.0080 0 + 172 UBIQ 9 THR HG23 HA 0.090000 1.0080 0 + 173 UBIQ 9 THR C C 0.510000 12.0110 0 + 174 UBIQ 9 THR O O -0.510000 15.9990 0 + 175 UBIQ 10 GLY N NH1 -0.470000 14.0070 0 + 176 UBIQ 10 GLY HN H 0.310000 1.0080 0 + 177 UBIQ 10 GLY CA CT2 -0.020000 12.0110 0 + 178 UBIQ 10 GLY HA1 HB 0.090000 1.0080 0 + 179 UBIQ 10 GLY HA2 HB 0.090000 1.0080 0 + 180 UBIQ 10 GLY C C 0.510000 12.0110 0 + 181 UBIQ 10 GLY O O -0.510000 15.9990 0 + 182 UBIQ 11 LYS N NH1 -0.470000 14.0070 0 + 183 UBIQ 11 LYS HN H 0.310000 1.0080 0 + 184 UBIQ 11 LYS CA CT1 0.070000 12.0110 0 + 185 UBIQ 11 LYS HA HB 0.090000 1.0080 0 + 186 UBIQ 11 LYS CB CT2 -0.180000 12.0110 0 + 187 UBIQ 11 LYS HB1 HA 0.090000 1.0080 0 + 188 UBIQ 11 LYS HB2 HA 0.090000 1.0080 0 + 189 UBIQ 11 LYS CG CT2 -0.180000 12.0110 0 + 190 UBIQ 11 LYS HG1 HA 0.090000 1.0080 0 + 191 UBIQ 11 LYS HG2 HA 0.090000 1.0080 0 + 192 UBIQ 11 LYS CD CT2 -0.180000 12.0110 0 + 193 UBIQ 11 LYS HD1 HA 0.090000 1.0080 0 + 194 UBIQ 11 LYS HD2 HA 0.090000 1.0080 0 + 195 UBIQ 11 LYS CE CT2 0.210000 12.0110 0 + 196 UBIQ 11 LYS HE1 HA 0.050000 1.0080 0 + 197 UBIQ 11 LYS HE2 HA 0.050000 1.0080 0 + 198 UBIQ 11 LYS NZ NH3 -0.300000 14.0070 0 + 199 UBIQ 11 LYS HZ1 HC 0.330000 1.0080 0 + 200 UBIQ 11 LYS HZ2 HC 0.330000 1.0080 0 + 201 UBIQ 11 LYS HZ3 HC 0.330000 1.0080 0 + 202 UBIQ 11 LYS C C 0.510000 12.0110 0 + 203 UBIQ 11 LYS O O -0.510000 15.9990 0 + 204 UBIQ 12 THR N NH1 -0.470000 14.0070 0 + 205 UBIQ 12 THR HN H 0.310000 1.0080 0 + 206 UBIQ 12 THR CA CT1 0.070000 12.0110 0 + 207 UBIQ 12 THR HA HB 0.090000 1.0080 0 + 208 UBIQ 12 THR CB CT1 0.140000 12.0110 0 + 209 UBIQ 12 THR HB HA 0.090000 1.0080 0 + 210 UBIQ 12 THR OG1 OH1 -0.660000 15.9990 0 + 211 UBIQ 12 THR HG1 H 0.430000 1.0080 0 + 212 UBIQ 12 THR CG2 CT3 -0.270000 12.0110 0 + 213 UBIQ 12 THR HG21 HA 0.090000 1.0080 0 + 214 UBIQ 12 THR HG22 HA 0.090000 1.0080 0 + 215 UBIQ 12 THR HG23 HA 0.090000 1.0080 0 + 216 UBIQ 12 THR C C 0.510000 12.0110 0 + 217 UBIQ 12 THR O O -0.510000 15.9990 0 + 218 UBIQ 13 ILE N NH1 -0.470000 14.0070 0 + 219 UBIQ 13 ILE HN H 0.310000 1.0080 0 + 220 UBIQ 13 ILE CA CT1 0.070000 12.0110 0 + 221 UBIQ 13 ILE HA HB 0.090000 1.0080 0 + 222 UBIQ 13 ILE CB CT1 -0.090000 12.0110 0 + 223 UBIQ 13 ILE HB HA 0.090000 1.0080 0 + 224 UBIQ 13 ILE CG2 CT3 -0.270000 12.0110 0 + 225 UBIQ 13 ILE HG21 HA 0.090000 1.0080 0 + 226 UBIQ 13 ILE HG22 HA 0.090000 1.0080 0 + 227 UBIQ 13 ILE HG23 HA 0.090000 1.0080 0 + 228 UBIQ 13 ILE CG1 CT2 -0.180000 12.0110 0 + 229 UBIQ 13 ILE HG11 HA 0.090000 1.0080 0 + 230 UBIQ 13 ILE HG12 HA 0.090000 1.0080 0 + 231 UBIQ 13 ILE CD CT3 -0.270000 12.0110 0 + 232 UBIQ 13 ILE HD1 HA 0.090000 1.0080 0 + 233 UBIQ 13 ILE HD2 HA 0.090000 1.0080 0 + 234 UBIQ 13 ILE HD3 HA 0.090000 1.0080 0 + 235 UBIQ 13 ILE C C 0.510000 12.0110 0 + 236 UBIQ 13 ILE O O -0.510000 15.9990 0 + 237 UBIQ 14 THR N NH1 -0.470000 14.0070 0 + 238 UBIQ 14 THR HN H 0.310000 1.0080 0 + 239 UBIQ 14 THR CA CT1 0.070000 12.0110 0 + 240 UBIQ 14 THR HA HB 0.090000 1.0080 0 + 241 UBIQ 14 THR CB CT1 0.140000 12.0110 0 + 242 UBIQ 14 THR HB HA 0.090000 1.0080 0 + 243 UBIQ 14 THR OG1 OH1 -0.660000 15.9990 0 + 244 UBIQ 14 THR HG1 H 0.430000 1.0080 0 + 245 UBIQ 14 THR CG2 CT3 -0.270000 12.0110 0 + 246 UBIQ 14 THR HG21 HA 0.090000 1.0080 0 + 247 UBIQ 14 THR HG22 HA 0.090000 1.0080 0 + 248 UBIQ 14 THR HG23 HA 0.090000 1.0080 0 + 249 UBIQ 14 THR C C 0.510000 12.0110 0 + 250 UBIQ 14 THR O O -0.510000 15.9990 0 + 251 UBIQ 15 LEU N NH1 -0.470000 14.0070 0 + 252 UBIQ 15 LEU HN H 0.310000 1.0080 0 + 253 UBIQ 15 LEU CA CT1 0.070000 12.0110 0 + 254 UBIQ 15 LEU HA HB 0.090000 1.0080 0 + 255 UBIQ 15 LEU CB CT2 -0.180000 12.0110 0 + 256 UBIQ 15 LEU HB1 HA 0.090000 1.0080 0 + 257 UBIQ 15 LEU HB2 HA 0.090000 1.0080 0 + 258 UBIQ 15 LEU CG CT1 -0.090000 12.0110 0 + 259 UBIQ 15 LEU HG HA 0.090000 1.0080 0 + 260 UBIQ 15 LEU CD1 CT3 -0.270000 12.0110 0 + 261 UBIQ 15 LEU HD11 HA 0.090000 1.0080 0 + 262 UBIQ 15 LEU HD12 HA 0.090000 1.0080 0 + 263 UBIQ 15 LEU HD13 HA 0.090000 1.0080 0 + 264 UBIQ 15 LEU CD2 CT3 -0.270000 12.0110 0 + 265 UBIQ 15 LEU HD21 HA 0.090000 1.0080 0 + 266 UBIQ 15 LEU HD22 HA 0.090000 1.0080 0 + 267 UBIQ 15 LEU HD23 HA 0.090000 1.0080 0 + 268 UBIQ 15 LEU C C 0.510000 12.0110 0 + 269 UBIQ 15 LEU O O -0.510000 15.9990 0 + 270 UBIQ 16 GLU N NH1 -0.470000 14.0070 0 + 271 UBIQ 16 GLU HN H 0.310000 1.0080 0 + 272 UBIQ 16 GLU CA CT1 0.070000 12.0110 0 + 273 UBIQ 16 GLU HA HB 0.090000 1.0080 0 + 274 UBIQ 16 GLU CB CT2 -0.180000 12.0110 0 + 275 UBIQ 16 GLU HB1 HA 0.090000 1.0080 0 + 276 UBIQ 16 GLU HB2 HA 0.090000 1.0080 0 + 277 UBIQ 16 GLU CG CT2 -0.280000 12.0110 0 + 278 UBIQ 16 GLU HG1 HA 0.090000 1.0080 0 + 279 UBIQ 16 GLU HG2 HA 0.090000 1.0080 0 + 280 UBIQ 16 GLU CD CC 0.620000 12.0110 0 + 281 UBIQ 16 GLU OE1 OC -0.760000 15.9990 0 + 282 UBIQ 16 GLU OE2 OC -0.760000 15.9990 0 + 283 UBIQ 16 GLU C C 0.510000 12.0110 0 + 284 UBIQ 16 GLU O O -0.510000 15.9990 0 + 285 UBIQ 17 VAL N NH1 -0.470000 14.0070 0 + 286 UBIQ 17 VAL HN H 0.310000 1.0080 0 + 287 UBIQ 17 VAL CA CT1 0.070000 12.0110 0 + 288 UBIQ 17 VAL HA HB 0.090000 1.0080 0 + 289 UBIQ 17 VAL CB CT1 -0.090000 12.0110 0 + 290 UBIQ 17 VAL HB HA 0.090000 1.0080 0 + 291 UBIQ 17 VAL CG1 CT3 -0.270000 12.0110 0 + 292 UBIQ 17 VAL HG11 HA 0.090000 1.0080 0 + 293 UBIQ 17 VAL HG12 HA 0.090000 1.0080 0 + 294 UBIQ 17 VAL HG13 HA 0.090000 1.0080 0 + 295 UBIQ 17 VAL CG2 CT3 -0.270000 12.0110 0 + 296 UBIQ 17 VAL HG21 HA 0.090000 1.0080 0 + 297 UBIQ 17 VAL HG22 HA 0.090000 1.0080 0 + 298 UBIQ 17 VAL HG23 HA 0.090000 1.0080 0 + 299 UBIQ 17 VAL C C 0.510000 12.0110 0 + 300 UBIQ 17 VAL O O -0.510000 15.9990 0 + 301 UBIQ 18 GLU N NH1 -0.470000 14.0070 0 + 302 UBIQ 18 GLU HN H 0.310000 1.0080 0 + 303 UBIQ 18 GLU CA CT1 0.070000 12.0110 0 + 304 UBIQ 18 GLU HA HB 0.090000 1.0080 0 + 305 UBIQ 18 GLU CB CT2 -0.180000 12.0110 0 + 306 UBIQ 18 GLU HB1 HA 0.090000 1.0080 0 + 307 UBIQ 18 GLU HB2 HA 0.090000 1.0080 0 + 308 UBIQ 18 GLU CG CT2 -0.280000 12.0110 0 + 309 UBIQ 18 GLU HG1 HA 0.090000 1.0080 0 + 310 UBIQ 18 GLU HG2 HA 0.090000 1.0080 0 + 311 UBIQ 18 GLU CD CC 0.620000 12.0110 0 + 312 UBIQ 18 GLU OE1 OC -0.760000 15.9990 0 + 313 UBIQ 18 GLU OE2 OC -0.760000 15.9990 0 + 314 UBIQ 18 GLU C C 0.510000 12.0110 0 + 315 UBIQ 18 GLU O O -0.510000 15.9990 0 + 316 UBIQ 19 PRO N N -0.290000 14.0070 0 + 317 UBIQ 19 PRO CD CP3 0.000000 12.0110 0 + 318 UBIQ 19 PRO HD1 HA 0.090000 1.0080 0 + 319 UBIQ 19 PRO HD2 HA 0.090000 1.0080 0 + 320 UBIQ 19 PRO CA CP1 0.020000 12.0110 0 + 321 UBIQ 19 PRO HA HB 0.090000 1.0080 0 + 322 UBIQ 19 PRO CB CP2 -0.180000 12.0110 0 + 323 UBIQ 19 PRO HB1 HA 0.090000 1.0080 0 + 324 UBIQ 19 PRO HB2 HA 0.090000 1.0080 0 + 325 UBIQ 19 PRO CG CP2 -0.180000 12.0110 0 + 326 UBIQ 19 PRO HG1 HA 0.090000 1.0080 0 + 327 UBIQ 19 PRO HG2 HA 0.090000 1.0080 0 + 328 UBIQ 19 PRO C C 0.510000 12.0110 0 + 329 UBIQ 19 PRO O O -0.510000 15.9990 0 + 330 UBIQ 20 SER N NH1 -0.470000 14.0070 0 + 331 UBIQ 20 SER HN H 0.310000 1.0080 0 + 332 UBIQ 20 SER CA CT1 0.070000 12.0110 0 + 333 UBIQ 20 SER HA HB 0.090000 1.0080 0 + 334 UBIQ 20 SER CB CT2 0.050000 12.0110 0 + 335 UBIQ 20 SER HB1 HA 0.090000 1.0080 0 + 336 UBIQ 20 SER HB2 HA 0.090000 1.0080 0 + 337 UBIQ 20 SER OG OH1 -0.660000 15.9990 0 + 338 UBIQ 20 SER HG1 H 0.430000 1.0080 0 + 339 UBIQ 20 SER C C 0.510000 12.0110 0 + 340 UBIQ 20 SER O O -0.510000 15.9990 0 + 341 UBIQ 21 ASP N NH1 -0.470000 14.0070 0 + 342 UBIQ 21 ASP HN H 0.310000 1.0080 0 + 343 UBIQ 21 ASP CA CT1 0.070000 12.0110 0 + 344 UBIQ 21 ASP HA HB 0.090000 1.0080 0 + 345 UBIQ 21 ASP CB CT2 -0.280000 12.0110 0 + 346 UBIQ 21 ASP HB1 HA 0.090000 1.0080 0 + 347 UBIQ 21 ASP HB2 HA 0.090000 1.0080 0 + 348 UBIQ 21 ASP CG CC 0.620000 12.0110 0 + 349 UBIQ 21 ASP OD1 OC -0.760000 15.9990 0 + 350 UBIQ 21 ASP OD2 OC -0.760000 15.9990 0 + 351 UBIQ 21 ASP C C 0.510000 12.0110 0 + 352 UBIQ 21 ASP O O -0.510000 15.9990 0 + 353 UBIQ 22 THR N NH1 -0.470000 14.0070 0 + 354 UBIQ 22 THR HN H 0.310000 1.0080 0 + 355 UBIQ 22 THR CA CT1 0.070000 12.0110 0 + 356 UBIQ 22 THR HA HB 0.090000 1.0080 0 + 357 UBIQ 22 THR CB CT1 0.140000 12.0110 0 + 358 UBIQ 22 THR HB HA 0.090000 1.0080 0 + 359 UBIQ 22 THR OG1 OH1 -0.660000 15.9990 0 + 360 UBIQ 22 THR HG1 H 0.430000 1.0080 0 + 361 UBIQ 22 THR CG2 CT3 -0.270000 12.0110 0 + 362 UBIQ 22 THR HG21 HA 0.090000 1.0080 0 + 363 UBIQ 22 THR HG22 HA 0.090000 1.0080 0 + 364 UBIQ 22 THR HG23 HA 0.090000 1.0080 0 + 365 UBIQ 22 THR C C 0.510000 12.0110 0 + 366 UBIQ 22 THR O O -0.510000 15.9990 0 + 367 UBIQ 23 ILE N NH1 -0.470000 14.0070 0 + 368 UBIQ 23 ILE HN H 0.310000 1.0080 0 + 369 UBIQ 23 ILE CA CT1 0.070000 12.0110 0 + 370 UBIQ 23 ILE HA HB 0.090000 1.0080 0 + 371 UBIQ 23 ILE CB CT1 -0.090000 12.0110 0 + 372 UBIQ 23 ILE HB HA 0.090000 1.0080 0 + 373 UBIQ 23 ILE CG2 CT3 -0.270000 12.0110 0 + 374 UBIQ 23 ILE HG21 HA 0.090000 1.0080 0 + 375 UBIQ 23 ILE HG22 HA 0.090000 1.0080 0 + 376 UBIQ 23 ILE HG23 HA 0.090000 1.0080 0 + 377 UBIQ 23 ILE CG1 CT2 -0.180000 12.0110 0 + 378 UBIQ 23 ILE HG11 HA 0.090000 1.0080 0 + 379 UBIQ 23 ILE HG12 HA 0.090000 1.0080 0 + 380 UBIQ 23 ILE CD CT3 -0.270000 12.0110 0 + 381 UBIQ 23 ILE HD1 HA 0.090000 1.0080 0 + 382 UBIQ 23 ILE HD2 HA 0.090000 1.0080 0 + 383 UBIQ 23 ILE HD3 HA 0.090000 1.0080 0 + 384 UBIQ 23 ILE C C 0.510000 12.0110 0 + 385 UBIQ 23 ILE O O -0.510000 15.9990 0 + 386 UBIQ 24 GLU N NH1 -0.470000 14.0070 0 + 387 UBIQ 24 GLU HN H 0.310000 1.0080 0 + 388 UBIQ 24 GLU CA CT1 0.070000 12.0110 0 + 389 UBIQ 24 GLU HA HB 0.090000 1.0080 0 + 390 UBIQ 24 GLU CB CT2 -0.180000 12.0110 0 + 391 UBIQ 24 GLU HB1 HA 0.090000 1.0080 0 + 392 UBIQ 24 GLU HB2 HA 0.090000 1.0080 0 + 393 UBIQ 24 GLU CG CT2 -0.280000 12.0110 0 + 394 UBIQ 24 GLU HG1 HA 0.090000 1.0080 0 + 395 UBIQ 24 GLU HG2 HA 0.090000 1.0080 0 + 396 UBIQ 24 GLU CD CC 0.620000 12.0110 0 + 397 UBIQ 24 GLU OE1 OC -0.760000 15.9990 0 + 398 UBIQ 24 GLU OE2 OC -0.760000 15.9990 0 + 399 UBIQ 24 GLU C C 0.510000 12.0110 0 + 400 UBIQ 24 GLU O O -0.510000 15.9990 0 + 401 UBIQ 25 ASN N NH1 -0.470000 14.0070 0 + 402 UBIQ 25 ASN HN H 0.310000 1.0080 0 + 403 UBIQ 25 ASN CA CT1 0.070000 12.0110 0 + 404 UBIQ 25 ASN HA HB 0.090000 1.0080 0 + 405 UBIQ 25 ASN CB CT2 -0.180000 12.0110 0 + 406 UBIQ 25 ASN HB1 HA 0.090000 1.0080 0 + 407 UBIQ 25 ASN HB2 HA 0.090000 1.0080 0 + 408 UBIQ 25 ASN CG CC 0.550000 12.0110 0 + 409 UBIQ 25 ASN OD1 O -0.550000 15.9990 0 + 410 UBIQ 25 ASN ND2 NH2 -0.620000 14.0070 0 + 411 UBIQ 25 ASN HD21 H 0.320000 1.0080 0 + 412 UBIQ 25 ASN HD22 H 0.300000 1.0080 0 + 413 UBIQ 25 ASN C C 0.510000 12.0110 0 + 414 UBIQ 25 ASN O O -0.510000 15.9990 0 + 415 UBIQ 26 VAL N NH1 -0.470000 14.0070 0 + 416 UBIQ 26 VAL HN H 0.310000 1.0080 0 + 417 UBIQ 26 VAL CA CT1 0.070000 12.0110 0 + 418 UBIQ 26 VAL HA HB 0.090000 1.0080 0 + 419 UBIQ 26 VAL CB CT1 -0.090000 12.0110 0 + 420 UBIQ 26 VAL HB HA 0.090000 1.0080 0 + 421 UBIQ 26 VAL CG1 CT3 -0.270000 12.0110 0 + 422 UBIQ 26 VAL HG11 HA 0.090000 1.0080 0 + 423 UBIQ 26 VAL HG12 HA 0.090000 1.0080 0 + 424 UBIQ 26 VAL HG13 HA 0.090000 1.0080 0 + 425 UBIQ 26 VAL CG2 CT3 -0.270000 12.0110 0 + 426 UBIQ 26 VAL HG21 HA 0.090000 1.0080 0 + 427 UBIQ 26 VAL HG22 HA 0.090000 1.0080 0 + 428 UBIQ 26 VAL HG23 HA 0.090000 1.0080 0 + 429 UBIQ 26 VAL C C 0.510000 12.0110 0 + 430 UBIQ 26 VAL O O -0.510000 15.9990 0 + 431 UBIQ 27 LYS N NH1 -0.470000 14.0070 0 + 432 UBIQ 27 LYS HN H 0.310000 1.0080 0 + 433 UBIQ 27 LYS CA CT1 0.070000 12.0110 0 + 434 UBIQ 27 LYS HA HB 0.090000 1.0080 0 + 435 UBIQ 27 LYS CB CT2 -0.180000 12.0110 0 + 436 UBIQ 27 LYS HB1 HA 0.090000 1.0080 0 + 437 UBIQ 27 LYS HB2 HA 0.090000 1.0080 0 + 438 UBIQ 27 LYS CG CT2 -0.180000 12.0110 0 + 439 UBIQ 27 LYS HG1 HA 0.090000 1.0080 0 + 440 UBIQ 27 LYS HG2 HA 0.090000 1.0080 0 + 441 UBIQ 27 LYS CD CT2 -0.180000 12.0110 0 + 442 UBIQ 27 LYS HD1 HA 0.090000 1.0080 0 + 443 UBIQ 27 LYS HD2 HA 0.090000 1.0080 0 + 444 UBIQ 27 LYS CE CT2 0.210000 12.0110 0 + 445 UBIQ 27 LYS HE1 HA 0.050000 1.0080 0 + 446 UBIQ 27 LYS HE2 HA 0.050000 1.0080 0 + 447 UBIQ 27 LYS NZ NH3 -0.300000 14.0070 0 + 448 UBIQ 27 LYS HZ1 HC 0.330000 1.0080 0 + 449 UBIQ 27 LYS HZ2 HC 0.330000 1.0080 0 + 450 UBIQ 27 LYS HZ3 HC 0.330000 1.0080 0 + 451 UBIQ 27 LYS C C 0.510000 12.0110 0 + 452 UBIQ 27 LYS O O -0.510000 15.9990 0 + 453 UBIQ 28 ALA N NH1 -0.470000 14.0070 0 + 454 UBIQ 28 ALA HN H 0.310000 1.0080 0 + 455 UBIQ 28 ALA CA CT1 0.070000 12.0110 0 + 456 UBIQ 28 ALA HA HB 0.090000 1.0080 0 + 457 UBIQ 28 ALA CB CT3 -0.270000 12.0110 0 + 458 UBIQ 28 ALA HB1 HA 0.090000 1.0080 0 + 459 UBIQ 28 ALA HB2 HA 0.090000 1.0080 0 + 460 UBIQ 28 ALA HB3 HA 0.090000 1.0080 0 + 461 UBIQ 28 ALA C C 0.510000 12.0110 0 + 462 UBIQ 28 ALA O O -0.510000 15.9990 0 + 463 UBIQ 29 LYS N NH1 -0.470000 14.0070 0 + 464 UBIQ 29 LYS HN H 0.310000 1.0080 0 + 465 UBIQ 29 LYS CA CT1 0.070000 12.0110 0 + 466 UBIQ 29 LYS HA HB 0.090000 1.0080 0 + 467 UBIQ 29 LYS CB CT2 -0.180000 12.0110 0 + 468 UBIQ 29 LYS HB1 HA 0.090000 1.0080 0 + 469 UBIQ 29 LYS HB2 HA 0.090000 1.0080 0 + 470 UBIQ 29 LYS CG CT2 -0.180000 12.0110 0 + 471 UBIQ 29 LYS HG1 HA 0.090000 1.0080 0 + 472 UBIQ 29 LYS HG2 HA 0.090000 1.0080 0 + 473 UBIQ 29 LYS CD CT2 -0.180000 12.0110 0 + 474 UBIQ 29 LYS HD1 HA 0.090000 1.0080 0 + 475 UBIQ 29 LYS HD2 HA 0.090000 1.0080 0 + 476 UBIQ 29 LYS CE CT2 0.210000 12.0110 0 + 477 UBIQ 29 LYS HE1 HA 0.050000 1.0080 0 + 478 UBIQ 29 LYS HE2 HA 0.050000 1.0080 0 + 479 UBIQ 29 LYS NZ NH3 -0.300000 14.0070 0 + 480 UBIQ 29 LYS HZ1 HC 0.330000 1.0080 0 + 481 UBIQ 29 LYS HZ2 HC 0.330000 1.0080 0 + 482 UBIQ 29 LYS HZ3 HC 0.330000 1.0080 0 + 483 UBIQ 29 LYS C C 0.510000 12.0110 0 + 484 UBIQ 29 LYS O O -0.510000 15.9990 0 + 485 UBIQ 30 ILE N NH1 -0.470000 14.0070 0 + 486 UBIQ 30 ILE HN H 0.310000 1.0080 0 + 487 UBIQ 30 ILE CA CT1 0.070000 12.0110 0 + 488 UBIQ 30 ILE HA HB 0.090000 1.0080 0 + 489 UBIQ 30 ILE CB CT1 -0.090000 12.0110 0 + 490 UBIQ 30 ILE HB HA 0.090000 1.0080 0 + 491 UBIQ 30 ILE CG2 CT3 -0.270000 12.0110 0 + 492 UBIQ 30 ILE HG21 HA 0.090000 1.0080 0 + 493 UBIQ 30 ILE HG22 HA 0.090000 1.0080 0 + 494 UBIQ 30 ILE HG23 HA 0.090000 1.0080 0 + 495 UBIQ 30 ILE CG1 CT2 -0.180000 12.0110 0 + 496 UBIQ 30 ILE HG11 HA 0.090000 1.0080 0 + 497 UBIQ 30 ILE HG12 HA 0.090000 1.0080 0 + 498 UBIQ 30 ILE CD CT3 -0.270000 12.0110 0 + 499 UBIQ 30 ILE HD1 HA 0.090000 1.0080 0 + 500 UBIQ 30 ILE HD2 HA 0.090000 1.0080 0 + 501 UBIQ 30 ILE HD3 HA 0.090000 1.0080 0 + 502 UBIQ 30 ILE C C 0.510000 12.0110 0 + 503 UBIQ 30 ILE O O -0.510000 15.9990 0 + 504 UBIQ 31 GLN N NH1 -0.470000 14.0070 0 + 505 UBIQ 31 GLN HN H 0.310000 1.0080 0 + 506 UBIQ 31 GLN CA CT1 0.070000 12.0110 0 + 507 UBIQ 31 GLN HA HB 0.090000 1.0080 0 + 508 UBIQ 31 GLN CB CT2 -0.180000 12.0110 0 + 509 UBIQ 31 GLN HB1 HA 0.090000 1.0080 0 + 510 UBIQ 31 GLN HB2 HA 0.090000 1.0080 0 + 511 UBIQ 31 GLN CG CT2 -0.180000 12.0110 0 + 512 UBIQ 31 GLN HG1 HA 0.090000 1.0080 0 + 513 UBIQ 31 GLN HG2 HA 0.090000 1.0080 0 + 514 UBIQ 31 GLN CD CC 0.550000 12.0110 0 + 515 UBIQ 31 GLN OE1 O -0.550000 15.9990 0 + 516 UBIQ 31 GLN NE2 NH2 -0.620000 14.0070 0 + 517 UBIQ 31 GLN HE21 H 0.320000 1.0080 0 + 518 UBIQ 31 GLN HE22 H 0.300000 1.0080 0 + 519 UBIQ 31 GLN C C 0.510000 12.0110 0 + 520 UBIQ 31 GLN O O -0.510000 15.9990 0 + 521 UBIQ 32 ASP N NH1 -0.470000 14.0070 0 + 522 UBIQ 32 ASP HN H 0.310000 1.0080 0 + 523 UBIQ 32 ASP CA CT1 0.070000 12.0110 0 + 524 UBIQ 32 ASP HA HB 0.090000 1.0080 0 + 525 UBIQ 32 ASP CB CT2 -0.280000 12.0110 0 + 526 UBIQ 32 ASP HB1 HA 0.090000 1.0080 0 + 527 UBIQ 32 ASP HB2 HA 0.090000 1.0080 0 + 528 UBIQ 32 ASP CG CC 0.620000 12.0110 0 + 529 UBIQ 32 ASP OD1 OC -0.760000 15.9990 0 + 530 UBIQ 32 ASP OD2 OC -0.760000 15.9990 0 + 531 UBIQ 32 ASP C C 0.510000 12.0110 0 + 532 UBIQ 32 ASP O O -0.510000 15.9990 0 + 533 UBIQ 33 LYS N NH1 -0.470000 14.0070 0 + 534 UBIQ 33 LYS HN H 0.310000 1.0080 0 + 535 UBIQ 33 LYS CA CT1 0.070000 12.0110 0 + 536 UBIQ 33 LYS HA HB 0.090000 1.0080 0 + 537 UBIQ 33 LYS CB CT2 -0.180000 12.0110 0 + 538 UBIQ 33 LYS HB1 HA 0.090000 1.0080 0 + 539 UBIQ 33 LYS HB2 HA 0.090000 1.0080 0 + 540 UBIQ 33 LYS CG CT2 -0.180000 12.0110 0 + 541 UBIQ 33 LYS HG1 HA 0.090000 1.0080 0 + 542 UBIQ 33 LYS HG2 HA 0.090000 1.0080 0 + 543 UBIQ 33 LYS CD CT2 -0.180000 12.0110 0 + 544 UBIQ 33 LYS HD1 HA 0.090000 1.0080 0 + 545 UBIQ 33 LYS HD2 HA 0.090000 1.0080 0 + 546 UBIQ 33 LYS CE CT2 0.210000 12.0110 0 + 547 UBIQ 33 LYS HE1 HA 0.050000 1.0080 0 + 548 UBIQ 33 LYS HE2 HA 0.050000 1.0080 0 + 549 UBIQ 33 LYS NZ NH3 -0.300000 14.0070 0 + 550 UBIQ 33 LYS HZ1 HC 0.330000 1.0080 0 + 551 UBIQ 33 LYS HZ2 HC 0.330000 1.0080 0 + 552 UBIQ 33 LYS HZ3 HC 0.330000 1.0080 0 + 553 UBIQ 33 LYS C C 0.510000 12.0110 0 + 554 UBIQ 33 LYS O O -0.510000 15.9990 0 + 555 UBIQ 34 GLU N NH1 -0.470000 14.0070 0 + 556 UBIQ 34 GLU HN H 0.310000 1.0080 0 + 557 UBIQ 34 GLU CA CT1 0.070000 12.0110 0 + 558 UBIQ 34 GLU HA HB 0.090000 1.0080 0 + 559 UBIQ 34 GLU CB CT2 -0.180000 12.0110 0 + 560 UBIQ 34 GLU HB1 HA 0.090000 1.0080 0 + 561 UBIQ 34 GLU HB2 HA 0.090000 1.0080 0 + 562 UBIQ 34 GLU CG CT2 -0.280000 12.0110 0 + 563 UBIQ 34 GLU HG1 HA 0.090000 1.0080 0 + 564 UBIQ 34 GLU HG2 HA 0.090000 1.0080 0 + 565 UBIQ 34 GLU CD CC 0.620000 12.0110 0 + 566 UBIQ 34 GLU OE1 OC -0.760000 15.9990 0 + 567 UBIQ 34 GLU OE2 OC -0.760000 15.9990 0 + 568 UBIQ 34 GLU C C 0.510000 12.0110 0 + 569 UBIQ 34 GLU O O -0.510000 15.9990 0 + 570 UBIQ 35 GLY N NH1 -0.470000 14.0070 0 + 571 UBIQ 35 GLY HN H 0.310000 1.0080 0 + 572 UBIQ 35 GLY CA CT2 -0.020000 12.0110 0 + 573 UBIQ 35 GLY HA1 HB 0.090000 1.0080 0 + 574 UBIQ 35 GLY HA2 HB 0.090000 1.0080 0 + 575 UBIQ 35 GLY C C 0.510000 12.0110 0 + 576 UBIQ 35 GLY O O -0.510000 15.9990 0 + 577 UBIQ 36 ILE N NH1 -0.470000 14.0070 0 + 578 UBIQ 36 ILE HN H 0.310000 1.0080 0 + 579 UBIQ 36 ILE CA CT1 0.070000 12.0110 0 + 580 UBIQ 36 ILE HA HB 0.090000 1.0080 0 + 581 UBIQ 36 ILE CB CT1 -0.090000 12.0110 0 + 582 UBIQ 36 ILE HB HA 0.090000 1.0080 0 + 583 UBIQ 36 ILE CG2 CT3 -0.270000 12.0110 0 + 584 UBIQ 36 ILE HG21 HA 0.090000 1.0080 0 + 585 UBIQ 36 ILE HG22 HA 0.090000 1.0080 0 + 586 UBIQ 36 ILE HG23 HA 0.090000 1.0080 0 + 587 UBIQ 36 ILE CG1 CT2 -0.180000 12.0110 0 + 588 UBIQ 36 ILE HG11 HA 0.090000 1.0080 0 + 589 UBIQ 36 ILE HG12 HA 0.090000 1.0080 0 + 590 UBIQ 36 ILE CD CT3 -0.270000 12.0110 0 + 591 UBIQ 36 ILE HD1 HA 0.090000 1.0080 0 + 592 UBIQ 36 ILE HD2 HA 0.090000 1.0080 0 + 593 UBIQ 36 ILE HD3 HA 0.090000 1.0080 0 + 594 UBIQ 36 ILE C C 0.510000 12.0110 0 + 595 UBIQ 36 ILE O O -0.510000 15.9990 0 + 596 UBIQ 37 PRO N N -0.290000 14.0070 0 + 597 UBIQ 37 PRO CD CP3 0.000000 12.0110 0 + 598 UBIQ 37 PRO HD1 HA 0.090000 1.0080 0 + 599 UBIQ 37 PRO HD2 HA 0.090000 1.0080 0 + 600 UBIQ 37 PRO CA CP1 0.020000 12.0110 0 + 601 UBIQ 37 PRO HA HB 0.090000 1.0080 0 + 602 UBIQ 37 PRO CB CP2 -0.180000 12.0110 0 + 603 UBIQ 37 PRO HB1 HA 0.090000 1.0080 0 + 604 UBIQ 37 PRO HB2 HA 0.090000 1.0080 0 + 605 UBIQ 37 PRO CG CP2 -0.180000 12.0110 0 + 606 UBIQ 37 PRO HG1 HA 0.090000 1.0080 0 + 607 UBIQ 37 PRO HG2 HA 0.090000 1.0080 0 + 608 UBIQ 37 PRO C C 0.510000 12.0110 0 + 609 UBIQ 37 PRO O O -0.510000 15.9990 0 + 610 UBIQ 38 PRO N N -0.290000 14.0070 0 + 611 UBIQ 38 PRO CD CP3 0.000000 12.0110 0 + 612 UBIQ 38 PRO HD1 HA 0.090000 1.0080 0 + 613 UBIQ 38 PRO HD2 HA 0.090000 1.0080 0 + 614 UBIQ 38 PRO CA CP1 0.020000 12.0110 0 + 615 UBIQ 38 PRO HA HB 0.090000 1.0080 0 + 616 UBIQ 38 PRO CB CP2 -0.180000 12.0110 0 + 617 UBIQ 38 PRO HB1 HA 0.090000 1.0080 0 + 618 UBIQ 38 PRO HB2 HA 0.090000 1.0080 0 + 619 UBIQ 38 PRO CG CP2 -0.180000 12.0110 0 + 620 UBIQ 38 PRO HG1 HA 0.090000 1.0080 0 + 621 UBIQ 38 PRO HG2 HA 0.090000 1.0080 0 + 622 UBIQ 38 PRO C C 0.510000 12.0110 0 + 623 UBIQ 38 PRO O O -0.510000 15.9990 0 + 624 UBIQ 39 ASP N NH1 -0.470000 14.0070 0 + 625 UBIQ 39 ASP HN H 0.310000 1.0080 0 + 626 UBIQ 39 ASP CA CT1 0.070000 12.0110 0 + 627 UBIQ 39 ASP HA HB 0.090000 1.0080 0 + 628 UBIQ 39 ASP CB CT2 -0.280000 12.0110 0 + 629 UBIQ 39 ASP HB1 HA 0.090000 1.0080 0 + 630 UBIQ 39 ASP HB2 HA 0.090000 1.0080 0 + 631 UBIQ 39 ASP CG CC 0.620000 12.0110 0 + 632 UBIQ 39 ASP OD1 OC -0.760000 15.9990 0 + 633 UBIQ 39 ASP OD2 OC -0.760000 15.9990 0 + 634 UBIQ 39 ASP C C 0.510000 12.0110 0 + 635 UBIQ 39 ASP O O -0.510000 15.9990 0 + 636 UBIQ 40 GLN N NH1 -0.470000 14.0070 0 + 637 UBIQ 40 GLN HN H 0.310000 1.0080 0 + 638 UBIQ 40 GLN CA CT1 0.070000 12.0110 0 + 639 UBIQ 40 GLN HA HB 0.090000 1.0080 0 + 640 UBIQ 40 GLN CB CT2 -0.180000 12.0110 0 + 641 UBIQ 40 GLN HB1 HA 0.090000 1.0080 0 + 642 UBIQ 40 GLN HB2 HA 0.090000 1.0080 0 + 643 UBIQ 40 GLN CG CT2 -0.180000 12.0110 0 + 644 UBIQ 40 GLN HG1 HA 0.090000 1.0080 0 + 645 UBIQ 40 GLN HG2 HA 0.090000 1.0080 0 + 646 UBIQ 40 GLN CD CC 0.550000 12.0110 0 + 647 UBIQ 40 GLN OE1 O -0.550000 15.9990 0 + 648 UBIQ 40 GLN NE2 NH2 -0.620000 14.0070 0 + 649 UBIQ 40 GLN HE21 H 0.320000 1.0080 0 + 650 UBIQ 40 GLN HE22 H 0.300000 1.0080 0 + 651 UBIQ 40 GLN C C 0.510000 12.0110 0 + 652 UBIQ 40 GLN O O -0.510000 15.9990 0 + 653 UBIQ 41 GLN N NH1 -0.470000 14.0070 0 + 654 UBIQ 41 GLN HN H 0.310000 1.0080 0 + 655 UBIQ 41 GLN CA CT1 0.070000 12.0110 0 + 656 UBIQ 41 GLN HA HB 0.090000 1.0080 0 + 657 UBIQ 41 GLN CB CT2 -0.180000 12.0110 0 + 658 UBIQ 41 GLN HB1 HA 0.090000 1.0080 0 + 659 UBIQ 41 GLN HB2 HA 0.090000 1.0080 0 + 660 UBIQ 41 GLN CG CT2 -0.180000 12.0110 0 + 661 UBIQ 41 GLN HG1 HA 0.090000 1.0080 0 + 662 UBIQ 41 GLN HG2 HA 0.090000 1.0080 0 + 663 UBIQ 41 GLN CD CC 0.550000 12.0110 0 + 664 UBIQ 41 GLN OE1 O -0.550000 15.9990 0 + 665 UBIQ 41 GLN NE2 NH2 -0.620000 14.0070 0 + 666 UBIQ 41 GLN HE21 H 0.320000 1.0080 0 + 667 UBIQ 41 GLN HE22 H 0.300000 1.0080 0 + 668 UBIQ 41 GLN C C 0.510000 12.0110 0 + 669 UBIQ 41 GLN O O -0.510000 15.9990 0 + 670 UBIQ 42 ARG N NH1 -0.470000 14.0070 0 + 671 UBIQ 42 ARG HN H 0.310000 1.0080 0 + 672 UBIQ 42 ARG CA CT1 0.070000 12.0110 0 + 673 UBIQ 42 ARG HA HB 0.090000 1.0080 0 + 674 UBIQ 42 ARG CB CT2 -0.180000 12.0110 0 + 675 UBIQ 42 ARG HB1 HA 0.090000 1.0080 0 + 676 UBIQ 42 ARG HB2 HA 0.090000 1.0080 0 + 677 UBIQ 42 ARG CG CT2 -0.180000 12.0110 0 + 678 UBIQ 42 ARG HG1 HA 0.090000 1.0080 0 + 679 UBIQ 42 ARG HG2 HA 0.090000 1.0080 0 + 680 UBIQ 42 ARG CD CT2 0.200000 12.0110 0 + 681 UBIQ 42 ARG HD1 HA 0.090000 1.0080 0 + 682 UBIQ 42 ARG HD2 HA 0.090000 1.0080 0 + 683 UBIQ 42 ARG NE NC2 -0.700000 14.0070 0 + 684 UBIQ 42 ARG HE HC 0.440000 1.0080 0 + 685 UBIQ 42 ARG CZ C 0.640000 12.0110 0 + 686 UBIQ 42 ARG NH1 NC2 -0.800000 14.0070 0 + 687 UBIQ 42 ARG HH11 HC 0.460000 1.0080 0 + 688 UBIQ 42 ARG HH12 HC 0.460000 1.0080 0 + 689 UBIQ 42 ARG NH2 NC2 -0.800000 14.0070 0 + 690 UBIQ 42 ARG HH21 HC 0.460000 1.0080 0 + 691 UBIQ 42 ARG HH22 HC 0.460000 1.0080 0 + 692 UBIQ 42 ARG C C 0.510000 12.0110 0 + 693 UBIQ 42 ARG O O -0.510000 15.9990 0 + 694 UBIQ 43 LEU N NH1 -0.470000 14.0070 0 + 695 UBIQ 43 LEU HN H 0.310000 1.0080 0 + 696 UBIQ 43 LEU CA CT1 0.070000 12.0110 0 + 697 UBIQ 43 LEU HA HB 0.090000 1.0080 0 + 698 UBIQ 43 LEU CB CT2 -0.180000 12.0110 0 + 699 UBIQ 43 LEU HB1 HA 0.090000 1.0080 0 + 700 UBIQ 43 LEU HB2 HA 0.090000 1.0080 0 + 701 UBIQ 43 LEU CG CT1 -0.090000 12.0110 0 + 702 UBIQ 43 LEU HG HA 0.090000 1.0080 0 + 703 UBIQ 43 LEU CD1 CT3 -0.270000 12.0110 0 + 704 UBIQ 43 LEU HD11 HA 0.090000 1.0080 0 + 705 UBIQ 43 LEU HD12 HA 0.090000 1.0080 0 + 706 UBIQ 43 LEU HD13 HA 0.090000 1.0080 0 + 707 UBIQ 43 LEU CD2 CT3 -0.270000 12.0110 0 + 708 UBIQ 43 LEU HD21 HA 0.090000 1.0080 0 + 709 UBIQ 43 LEU HD22 HA 0.090000 1.0080 0 + 710 UBIQ 43 LEU HD23 HA 0.090000 1.0080 0 + 711 UBIQ 43 LEU C C 0.510000 12.0110 0 + 712 UBIQ 43 LEU O O -0.510000 15.9990 0 + 713 UBIQ 44 ILE N NH1 -0.470000 14.0070 0 + 714 UBIQ 44 ILE HN H 0.310000 1.0080 0 + 715 UBIQ 44 ILE CA CT1 0.070000 12.0110 0 + 716 UBIQ 44 ILE HA HB 0.090000 1.0080 0 + 717 UBIQ 44 ILE CB CT1 -0.090000 12.0110 0 + 718 UBIQ 44 ILE HB HA 0.090000 1.0080 0 + 719 UBIQ 44 ILE CG2 CT3 -0.270000 12.0110 0 + 720 UBIQ 44 ILE HG21 HA 0.090000 1.0080 0 + 721 UBIQ 44 ILE HG22 HA 0.090000 1.0080 0 + 722 UBIQ 44 ILE HG23 HA 0.090000 1.0080 0 + 723 UBIQ 44 ILE CG1 CT2 -0.180000 12.0110 0 + 724 UBIQ 44 ILE HG11 HA 0.090000 1.0080 0 + 725 UBIQ 44 ILE HG12 HA 0.090000 1.0080 0 + 726 UBIQ 44 ILE CD CT3 -0.270000 12.0110 0 + 727 UBIQ 44 ILE HD1 HA 0.090000 1.0080 0 + 728 UBIQ 44 ILE HD2 HA 0.090000 1.0080 0 + 729 UBIQ 44 ILE HD3 HA 0.090000 1.0080 0 + 730 UBIQ 44 ILE C C 0.510000 12.0110 0 + 731 UBIQ 44 ILE O O -0.510000 15.9990 0 + 732 UBIQ 45 PHE N NH1 -0.470000 14.0070 0 + 733 UBIQ 45 PHE HN H 0.310000 1.0080 0 + 734 UBIQ 45 PHE CA CT1 0.070000 12.0110 0 + 735 UBIQ 45 PHE HA HB 0.090000 1.0080 0 + 736 UBIQ 45 PHE CB CT2 -0.180000 12.0110 0 + 737 UBIQ 45 PHE HB1 HA 0.090000 1.0080 0 + 738 UBIQ 45 PHE HB2 HA 0.090000 1.0080 0 + 739 UBIQ 45 PHE CG CA 0.000000 12.0110 0 + 740 UBIQ 45 PHE CD1 CA -0.115000 12.0110 0 + 741 UBIQ 45 PHE HD1 HP 0.115000 1.0080 0 + 742 UBIQ 45 PHE CE1 CA -0.115000 12.0110 0 + 743 UBIQ 45 PHE HE1 HP 0.115000 1.0080 0 + 744 UBIQ 45 PHE CZ CA -0.115000 12.0110 0 + 745 UBIQ 45 PHE HZ HP 0.115000 1.0080 0 + 746 UBIQ 45 PHE CD2 CA -0.115000 12.0110 0 + 747 UBIQ 45 PHE HD2 HP 0.115000 1.0080 0 + 748 UBIQ 45 PHE CE2 CA -0.115000 12.0110 0 + 749 UBIQ 45 PHE HE2 HP 0.115000 1.0080 0 + 750 UBIQ 45 PHE C C 0.510000 12.0110 0 + 751 UBIQ 45 PHE O O -0.510000 15.9990 0 + 752 UBIQ 46 ALA N NH1 -0.470000 14.0070 0 + 753 UBIQ 46 ALA HN H 0.310000 1.0080 0 + 754 UBIQ 46 ALA CA CT1 0.070000 12.0110 0 + 755 UBIQ 46 ALA HA HB 0.090000 1.0080 0 + 756 UBIQ 46 ALA CB CT3 -0.270000 12.0110 0 + 757 UBIQ 46 ALA HB1 HA 0.090000 1.0080 0 + 758 UBIQ 46 ALA HB2 HA 0.090000 1.0080 0 + 759 UBIQ 46 ALA HB3 HA 0.090000 1.0080 0 + 760 UBIQ 46 ALA C C 0.510000 12.0110 0 + 761 UBIQ 46 ALA O O -0.510000 15.9990 0 + 762 UBIQ 47 GLY N NH1 -0.470000 14.0070 0 + 763 UBIQ 47 GLY HN H 0.310000 1.0080 0 + 764 UBIQ 47 GLY CA CT2 -0.020000 12.0110 0 + 765 UBIQ 47 GLY HA1 HB 0.090000 1.0080 0 + 766 UBIQ 47 GLY HA2 HB 0.090000 1.0080 0 + 767 UBIQ 47 GLY C C 0.510000 12.0110 0 + 768 UBIQ 47 GLY O O -0.510000 15.9990 0 + 769 UBIQ 48 LYS N NH1 -0.470000 14.0070 0 + 770 UBIQ 48 LYS HN H 0.310000 1.0080 0 + 771 UBIQ 48 LYS CA CT1 0.070000 12.0110 0 + 772 UBIQ 48 LYS HA HB 0.090000 1.0080 0 + 773 UBIQ 48 LYS CB CT2 -0.180000 12.0110 0 + 774 UBIQ 48 LYS HB1 HA 0.090000 1.0080 0 + 775 UBIQ 48 LYS HB2 HA 0.090000 1.0080 0 + 776 UBIQ 48 LYS CG CT2 -0.180000 12.0110 0 + 777 UBIQ 48 LYS HG1 HA 0.090000 1.0080 0 + 778 UBIQ 48 LYS HG2 HA 0.090000 1.0080 0 + 779 UBIQ 48 LYS CD CT2 -0.180000 12.0110 0 + 780 UBIQ 48 LYS HD1 HA 0.090000 1.0080 0 + 781 UBIQ 48 LYS HD2 HA 0.090000 1.0080 0 + 782 UBIQ 48 LYS CE CT2 0.210000 12.0110 0 + 783 UBIQ 48 LYS HE1 HA 0.050000 1.0080 0 + 784 UBIQ 48 LYS HE2 HA 0.050000 1.0080 0 + 785 UBIQ 48 LYS NZ NH3 -0.300000 14.0070 0 + 786 UBIQ 48 LYS HZ1 HC 0.330000 1.0080 0 + 787 UBIQ 48 LYS HZ2 HC 0.330000 1.0080 0 + 788 UBIQ 48 LYS HZ3 HC 0.330000 1.0080 0 + 789 UBIQ 48 LYS C C 0.510000 12.0110 0 + 790 UBIQ 48 LYS O O -0.510000 15.9990 0 + 791 UBIQ 49 GLN N NH1 -0.470000 14.0070 0 + 792 UBIQ 49 GLN HN H 0.310000 1.0080 0 + 793 UBIQ 49 GLN CA CT1 0.070000 12.0110 0 + 794 UBIQ 49 GLN HA HB 0.090000 1.0080 0 + 795 UBIQ 49 GLN CB CT2 -0.180000 12.0110 0 + 796 UBIQ 49 GLN HB1 HA 0.090000 1.0080 0 + 797 UBIQ 49 GLN HB2 HA 0.090000 1.0080 0 + 798 UBIQ 49 GLN CG CT2 -0.180000 12.0110 0 + 799 UBIQ 49 GLN HG1 HA 0.090000 1.0080 0 + 800 UBIQ 49 GLN HG2 HA 0.090000 1.0080 0 + 801 UBIQ 49 GLN CD CC 0.550000 12.0110 0 + 802 UBIQ 49 GLN OE1 O -0.550000 15.9990 0 + 803 UBIQ 49 GLN NE2 NH2 -0.620000 14.0070 0 + 804 UBIQ 49 GLN HE21 H 0.320000 1.0080 0 + 805 UBIQ 49 GLN HE22 H 0.300000 1.0080 0 + 806 UBIQ 49 GLN C C 0.510000 12.0110 0 + 807 UBIQ 49 GLN O O -0.510000 15.9990 0 + 808 UBIQ 50 LEU N NH1 -0.470000 14.0070 0 + 809 UBIQ 50 LEU HN H 0.310000 1.0080 0 + 810 UBIQ 50 LEU CA CT1 0.070000 12.0110 0 + 811 UBIQ 50 LEU HA HB 0.090000 1.0080 0 + 812 UBIQ 50 LEU CB CT2 -0.180000 12.0110 0 + 813 UBIQ 50 LEU HB1 HA 0.090000 1.0080 0 + 814 UBIQ 50 LEU HB2 HA 0.090000 1.0080 0 + 815 UBIQ 50 LEU CG CT1 -0.090000 12.0110 0 + 816 UBIQ 50 LEU HG HA 0.090000 1.0080 0 + 817 UBIQ 50 LEU CD1 CT3 -0.270000 12.0110 0 + 818 UBIQ 50 LEU HD11 HA 0.090000 1.0080 0 + 819 UBIQ 50 LEU HD12 HA 0.090000 1.0080 0 + 820 UBIQ 50 LEU HD13 HA 0.090000 1.0080 0 + 821 UBIQ 50 LEU CD2 CT3 -0.270000 12.0110 0 + 822 UBIQ 50 LEU HD21 HA 0.090000 1.0080 0 + 823 UBIQ 50 LEU HD22 HA 0.090000 1.0080 0 + 824 UBIQ 50 LEU HD23 HA 0.090000 1.0080 0 + 825 UBIQ 50 LEU C C 0.510000 12.0110 0 + 826 UBIQ 50 LEU O O -0.510000 15.9990 0 + 827 UBIQ 51 GLU N NH1 -0.470000 14.0070 0 + 828 UBIQ 51 GLU HN H 0.310000 1.0080 0 + 829 UBIQ 51 GLU CA CT1 0.070000 12.0110 0 + 830 UBIQ 51 GLU HA HB 0.090000 1.0080 0 + 831 UBIQ 51 GLU CB CT2 -0.180000 12.0110 0 + 832 UBIQ 51 GLU HB1 HA 0.090000 1.0080 0 + 833 UBIQ 51 GLU HB2 HA 0.090000 1.0080 0 + 834 UBIQ 51 GLU CG CT2 -0.280000 12.0110 0 + 835 UBIQ 51 GLU HG1 HA 0.090000 1.0080 0 + 836 UBIQ 51 GLU HG2 HA 0.090000 1.0080 0 + 837 UBIQ 51 GLU CD CC 0.620000 12.0110 0 + 838 UBIQ 51 GLU OE1 OC -0.760000 15.9990 0 + 839 UBIQ 51 GLU OE2 OC -0.760000 15.9990 0 + 840 UBIQ 51 GLU C C 0.510000 12.0110 0 + 841 UBIQ 51 GLU O O -0.510000 15.9990 0 + 842 UBIQ 52 ASP N NH1 -0.470000 14.0070 0 + 843 UBIQ 52 ASP HN H 0.310000 1.0080 0 + 844 UBIQ 52 ASP CA CT1 0.070000 12.0110 0 + 845 UBIQ 52 ASP HA HB 0.090000 1.0080 0 + 846 UBIQ 52 ASP CB CT2 -0.280000 12.0110 0 + 847 UBIQ 52 ASP HB1 HA 0.090000 1.0080 0 + 848 UBIQ 52 ASP HB2 HA 0.090000 1.0080 0 + 849 UBIQ 52 ASP CG CC 0.620000 12.0110 0 + 850 UBIQ 52 ASP OD1 OC -0.760000 15.9990 0 + 851 UBIQ 52 ASP OD2 OC -0.760000 15.9990 0 + 852 UBIQ 52 ASP C C 0.510000 12.0110 0 + 853 UBIQ 52 ASP O O -0.510000 15.9990 0 + 854 UBIQ 53 GLY N NH1 -0.470000 14.0070 0 + 855 UBIQ 53 GLY HN H 0.310000 1.0080 0 + 856 UBIQ 53 GLY CA CT2 -0.020000 12.0110 0 + 857 UBIQ 53 GLY HA1 HB 0.090000 1.0080 0 + 858 UBIQ 53 GLY HA2 HB 0.090000 1.0080 0 + 859 UBIQ 53 GLY C C 0.510000 12.0110 0 + 860 UBIQ 53 GLY O O -0.510000 15.9990 0 + 861 UBIQ 54 ARG N NH1 -0.470000 14.0070 0 + 862 UBIQ 54 ARG HN H 0.310000 1.0080 0 + 863 UBIQ 54 ARG CA CT1 0.070000 12.0110 0 + 864 UBIQ 54 ARG HA HB 0.090000 1.0080 0 + 865 UBIQ 54 ARG CB CT2 -0.180000 12.0110 0 + 866 UBIQ 54 ARG HB1 HA 0.090000 1.0080 0 + 867 UBIQ 54 ARG HB2 HA 0.090000 1.0080 0 + 868 UBIQ 54 ARG CG CT2 -0.180000 12.0110 0 + 869 UBIQ 54 ARG HG1 HA 0.090000 1.0080 0 + 870 UBIQ 54 ARG HG2 HA 0.090000 1.0080 0 + 871 UBIQ 54 ARG CD CT2 0.200000 12.0110 0 + 872 UBIQ 54 ARG HD1 HA 0.090000 1.0080 0 + 873 UBIQ 54 ARG HD2 HA 0.090000 1.0080 0 + 874 UBIQ 54 ARG NE NC2 -0.700000 14.0070 0 + 875 UBIQ 54 ARG HE HC 0.440000 1.0080 0 + 876 UBIQ 54 ARG CZ C 0.640000 12.0110 0 + 877 UBIQ 54 ARG NH1 NC2 -0.800000 14.0070 0 + 878 UBIQ 54 ARG HH11 HC 0.460000 1.0080 0 + 879 UBIQ 54 ARG HH12 HC 0.460000 1.0080 0 + 880 UBIQ 54 ARG NH2 NC2 -0.800000 14.0070 0 + 881 UBIQ 54 ARG HH21 HC 0.460000 1.0080 0 + 882 UBIQ 54 ARG HH22 HC 0.460000 1.0080 0 + 883 UBIQ 54 ARG C C 0.510000 12.0110 0 + 884 UBIQ 54 ARG O O -0.510000 15.9990 0 + 885 UBIQ 55 THR N NH1 -0.470000 14.0070 0 + 886 UBIQ 55 THR HN H 0.310000 1.0080 0 + 887 UBIQ 55 THR CA CT1 0.070000 12.0110 0 + 888 UBIQ 55 THR HA HB 0.090000 1.0080 0 + 889 UBIQ 55 THR CB CT1 0.140000 12.0110 0 + 890 UBIQ 55 THR HB HA 0.090000 1.0080 0 + 891 UBIQ 55 THR OG1 OH1 -0.660000 15.9990 0 + 892 UBIQ 55 THR HG1 H 0.430000 1.0080 0 + 893 UBIQ 55 THR CG2 CT3 -0.270000 12.0110 0 + 894 UBIQ 55 THR HG21 HA 0.090000 1.0080 0 + 895 UBIQ 55 THR HG22 HA 0.090000 1.0080 0 + 896 UBIQ 55 THR HG23 HA 0.090000 1.0080 0 + 897 UBIQ 55 THR C C 0.510000 12.0110 0 + 898 UBIQ 55 THR O O -0.510000 15.9990 0 + 899 UBIQ 56 LEU N NH1 -0.470000 14.0070 0 + 900 UBIQ 56 LEU HN H 0.310000 1.0080 0 + 901 UBIQ 56 LEU CA CT1 0.070000 12.0110 0 + 902 UBIQ 56 LEU HA HB 0.090000 1.0080 0 + 903 UBIQ 56 LEU CB CT2 -0.180000 12.0110 0 + 904 UBIQ 56 LEU HB1 HA 0.090000 1.0080 0 + 905 UBIQ 56 LEU HB2 HA 0.090000 1.0080 0 + 906 UBIQ 56 LEU CG CT1 -0.090000 12.0110 0 + 907 UBIQ 56 LEU HG HA 0.090000 1.0080 0 + 908 UBIQ 56 LEU CD1 CT3 -0.270000 12.0110 0 + 909 UBIQ 56 LEU HD11 HA 0.090000 1.0080 0 + 910 UBIQ 56 LEU HD12 HA 0.090000 1.0080 0 + 911 UBIQ 56 LEU HD13 HA 0.090000 1.0080 0 + 912 UBIQ 56 LEU CD2 CT3 -0.270000 12.0110 0 + 913 UBIQ 56 LEU HD21 HA 0.090000 1.0080 0 + 914 UBIQ 56 LEU HD22 HA 0.090000 1.0080 0 + 915 UBIQ 56 LEU HD23 HA 0.090000 1.0080 0 + 916 UBIQ 56 LEU C C 0.510000 12.0110 0 + 917 UBIQ 56 LEU O O -0.510000 15.9990 0 + 918 UBIQ 57 SER N NH1 -0.470000 14.0070 0 + 919 UBIQ 57 SER HN H 0.310000 1.0080 0 + 920 UBIQ 57 SER CA CT1 0.070000 12.0110 0 + 921 UBIQ 57 SER HA HB 0.090000 1.0080 0 + 922 UBIQ 57 SER CB CT2 0.050000 12.0110 0 + 923 UBIQ 57 SER HB1 HA 0.090000 1.0080 0 + 924 UBIQ 57 SER HB2 HA 0.090000 1.0080 0 + 925 UBIQ 57 SER OG OH1 -0.660000 15.9990 0 + 926 UBIQ 57 SER HG1 H 0.430000 1.0080 0 + 927 UBIQ 57 SER C C 0.510000 12.0110 0 + 928 UBIQ 57 SER O O -0.510000 15.9990 0 + 929 UBIQ 58 ASP N NH1 -0.470000 14.0070 0 + 930 UBIQ 58 ASP HN H 0.310000 1.0080 0 + 931 UBIQ 58 ASP CA CT1 0.070000 12.0110 0 + 932 UBIQ 58 ASP HA HB 0.090000 1.0080 0 + 933 UBIQ 58 ASP CB CT2 -0.280000 12.0110 0 + 934 UBIQ 58 ASP HB1 HA 0.090000 1.0080 0 + 935 UBIQ 58 ASP HB2 HA 0.090000 1.0080 0 + 936 UBIQ 58 ASP CG CC 0.620000 12.0110 0 + 937 UBIQ 58 ASP OD1 OC -0.760000 15.9990 0 + 938 UBIQ 58 ASP OD2 OC -0.760000 15.9990 0 + 939 UBIQ 58 ASP C C 0.510000 12.0110 0 + 940 UBIQ 58 ASP O O -0.510000 15.9990 0 + 941 UBIQ 59 TYR N NH1 -0.470000 14.0070 0 + 942 UBIQ 59 TYR HN H 0.310000 1.0080 0 + 943 UBIQ 59 TYR CA CT1 0.070000 12.0110 0 + 944 UBIQ 59 TYR HA HB 0.090000 1.0080 0 + 945 UBIQ 59 TYR CB CT2 -0.180000 12.0110 0 + 946 UBIQ 59 TYR HB1 HA 0.090000 1.0080 0 + 947 UBIQ 59 TYR HB2 HA 0.090000 1.0080 0 + 948 UBIQ 59 TYR CG CA 0.000000 12.0110 0 + 949 UBIQ 59 TYR CD1 CA -0.115000 12.0110 0 + 950 UBIQ 59 TYR HD1 HP 0.115000 1.0080 0 + 951 UBIQ 59 TYR CE1 CA -0.115000 12.0110 0 + 952 UBIQ 59 TYR HE1 HP 0.115000 1.0080 0 + 953 UBIQ 59 TYR CZ CA 0.110000 12.0110 0 + 954 UBIQ 59 TYR OH OH1 -0.540000 15.9990 0 + 955 UBIQ 59 TYR HH H 0.430000 1.0080 0 + 956 UBIQ 59 TYR CD2 CA -0.115000 12.0110 0 + 957 UBIQ 59 TYR HD2 HP 0.115000 1.0080 0 + 958 UBIQ 59 TYR CE2 CA -0.115000 12.0110 0 + 959 UBIQ 59 TYR HE2 HP 0.115000 1.0080 0 + 960 UBIQ 59 TYR C C 0.510000 12.0110 0 + 961 UBIQ 59 TYR O O -0.510000 15.9990 0 + 962 UBIQ 60 ASN N NH1 -0.470000 14.0070 0 + 963 UBIQ 60 ASN HN H 0.310000 1.0080 0 + 964 UBIQ 60 ASN CA CT1 0.070000 12.0110 0 + 965 UBIQ 60 ASN HA HB 0.090000 1.0080 0 + 966 UBIQ 60 ASN CB CT2 -0.180000 12.0110 0 + 967 UBIQ 60 ASN HB1 HA 0.090000 1.0080 0 + 968 UBIQ 60 ASN HB2 HA 0.090000 1.0080 0 + 969 UBIQ 60 ASN CG CC 0.550000 12.0110 0 + 970 UBIQ 60 ASN OD1 O -0.550000 15.9990 0 + 971 UBIQ 60 ASN ND2 NH2 -0.620000 14.0070 0 + 972 UBIQ 60 ASN HD21 H 0.320000 1.0080 0 + 973 UBIQ 60 ASN HD22 H 0.300000 1.0080 0 + 974 UBIQ 60 ASN C C 0.510000 12.0110 0 + 975 UBIQ 60 ASN O O -0.510000 15.9990 0 + 976 UBIQ 61 ILE N NH1 -0.470000 14.0070 0 + 977 UBIQ 61 ILE HN H 0.310000 1.0080 0 + 978 UBIQ 61 ILE CA CT1 0.070000 12.0110 0 + 979 UBIQ 61 ILE HA HB 0.090000 1.0080 0 + 980 UBIQ 61 ILE CB CT1 -0.090000 12.0110 0 + 981 UBIQ 61 ILE HB HA 0.090000 1.0080 0 + 982 UBIQ 61 ILE CG2 CT3 -0.270000 12.0110 0 + 983 UBIQ 61 ILE HG21 HA 0.090000 1.0080 0 + 984 UBIQ 61 ILE HG22 HA 0.090000 1.0080 0 + 985 UBIQ 61 ILE HG23 HA 0.090000 1.0080 0 + 986 UBIQ 61 ILE CG1 CT2 -0.180000 12.0110 0 + 987 UBIQ 61 ILE HG11 HA 0.090000 1.0080 0 + 988 UBIQ 61 ILE HG12 HA 0.090000 1.0080 0 + 989 UBIQ 61 ILE CD CT3 -0.270000 12.0110 0 + 990 UBIQ 61 ILE HD1 HA 0.090000 1.0080 0 + 991 UBIQ 61 ILE HD2 HA 0.090000 1.0080 0 + 992 UBIQ 61 ILE HD3 HA 0.090000 1.0080 0 + 993 UBIQ 61 ILE C C 0.510000 12.0110 0 + 994 UBIQ 61 ILE O O -0.510000 15.9990 0 + 995 UBIQ 62 GLN N NH1 -0.470000 14.0070 0 + 996 UBIQ 62 GLN HN H 0.310000 1.0080 0 + 997 UBIQ 62 GLN CA CT1 0.070000 12.0110 0 + 998 UBIQ 62 GLN HA HB 0.090000 1.0080 0 + 999 UBIQ 62 GLN CB CT2 -0.180000 12.0110 0 + 1000 UBIQ 62 GLN HB1 HA 0.090000 1.0080 0 + 1001 UBIQ 62 GLN HB2 HA 0.090000 1.0080 0 + 1002 UBIQ 62 GLN CG CT2 -0.180000 12.0110 0 + 1003 UBIQ 62 GLN HG1 HA 0.090000 1.0080 0 + 1004 UBIQ 62 GLN HG2 HA 0.090000 1.0080 0 + 1005 UBIQ 62 GLN CD CC 0.550000 12.0110 0 + 1006 UBIQ 62 GLN OE1 O -0.550000 15.9990 0 + 1007 UBIQ 62 GLN NE2 NH2 -0.620000 14.0070 0 + 1008 UBIQ 62 GLN HE21 H 0.320000 1.0080 0 + 1009 UBIQ 62 GLN HE22 H 0.300000 1.0080 0 + 1010 UBIQ 62 GLN C C 0.510000 12.0110 0 + 1011 UBIQ 62 GLN O O -0.510000 15.9990 0 + 1012 UBIQ 63 LYS N NH1 -0.470000 14.0070 0 + 1013 UBIQ 63 LYS HN H 0.310000 1.0080 0 + 1014 UBIQ 63 LYS CA CT1 0.070000 12.0110 0 + 1015 UBIQ 63 LYS HA HB 0.090000 1.0080 0 + 1016 UBIQ 63 LYS CB CT2 -0.180000 12.0110 0 + 1017 UBIQ 63 LYS HB1 HA 0.090000 1.0080 0 + 1018 UBIQ 63 LYS HB2 HA 0.090000 1.0080 0 + 1019 UBIQ 63 LYS CG CT2 -0.180000 12.0110 0 + 1020 UBIQ 63 LYS HG1 HA 0.090000 1.0080 0 + 1021 UBIQ 63 LYS HG2 HA 0.090000 1.0080 0 + 1022 UBIQ 63 LYS CD CT2 -0.180000 12.0110 0 + 1023 UBIQ 63 LYS HD1 HA 0.090000 1.0080 0 + 1024 UBIQ 63 LYS HD2 HA 0.090000 1.0080 0 + 1025 UBIQ 63 LYS CE CT2 0.210000 12.0110 0 + 1026 UBIQ 63 LYS HE1 HA 0.050000 1.0080 0 + 1027 UBIQ 63 LYS HE2 HA 0.050000 1.0080 0 + 1028 UBIQ 63 LYS NZ NH3 -0.300000 14.0070 0 + 1029 UBIQ 63 LYS HZ1 HC 0.330000 1.0080 0 + 1030 UBIQ 63 LYS HZ2 HC 0.330000 1.0080 0 + 1031 UBIQ 63 LYS HZ3 HC 0.330000 1.0080 0 + 1032 UBIQ 63 LYS C C 0.510000 12.0110 0 + 1033 UBIQ 63 LYS O O -0.510000 15.9990 0 + 1034 UBIQ 64 GLU N NH1 -0.470000 14.0070 0 + 1035 UBIQ 64 GLU HN H 0.310000 1.0080 0 + 1036 UBIQ 64 GLU CA CT1 0.070000 12.0110 0 + 1037 UBIQ 64 GLU HA HB 0.090000 1.0080 0 + 1038 UBIQ 64 GLU CB CT2 -0.180000 12.0110 0 + 1039 UBIQ 64 GLU HB1 HA 0.090000 1.0080 0 + 1040 UBIQ 64 GLU HB2 HA 0.090000 1.0080 0 + 1041 UBIQ 64 GLU CG CT2 -0.280000 12.0110 0 + 1042 UBIQ 64 GLU HG1 HA 0.090000 1.0080 0 + 1043 UBIQ 64 GLU HG2 HA 0.090000 1.0080 0 + 1044 UBIQ 64 GLU CD CC 0.620000 12.0110 0 + 1045 UBIQ 64 GLU OE1 OC -0.760000 15.9990 0 + 1046 UBIQ 64 GLU OE2 OC -0.760000 15.9990 0 + 1047 UBIQ 64 GLU C C 0.510000 12.0110 0 + 1048 UBIQ 64 GLU O O -0.510000 15.9990 0 + 1049 UBIQ 65 SER N NH1 -0.470000 14.0070 0 + 1050 UBIQ 65 SER HN H 0.310000 1.0080 0 + 1051 UBIQ 65 SER CA CT1 0.070000 12.0110 0 + 1052 UBIQ 65 SER HA HB 0.090000 1.0080 0 + 1053 UBIQ 65 SER CB CT2 0.050000 12.0110 0 + 1054 UBIQ 65 SER HB1 HA 0.090000 1.0080 0 + 1055 UBIQ 65 SER HB2 HA 0.090000 1.0080 0 + 1056 UBIQ 65 SER OG OH1 -0.660000 15.9990 0 + 1057 UBIQ 65 SER HG1 H 0.430000 1.0080 0 + 1058 UBIQ 65 SER C C 0.510000 12.0110 0 + 1059 UBIQ 65 SER O O -0.510000 15.9990 0 + 1060 UBIQ 66 THR N NH1 -0.470000 14.0070 0 + 1061 UBIQ 66 THR HN H 0.310000 1.0080 0 + 1062 UBIQ 66 THR CA CT1 0.070000 12.0110 0 + 1063 UBIQ 66 THR HA HB 0.090000 1.0080 0 + 1064 UBIQ 66 THR CB CT1 0.140000 12.0110 0 + 1065 UBIQ 66 THR HB HA 0.090000 1.0080 0 + 1066 UBIQ 66 THR OG1 OH1 -0.660000 15.9990 0 + 1067 UBIQ 66 THR HG1 H 0.430000 1.0080 0 + 1068 UBIQ 66 THR CG2 CT3 -0.270000 12.0110 0 + 1069 UBIQ 66 THR HG21 HA 0.090000 1.0080 0 + 1070 UBIQ 66 THR HG22 HA 0.090000 1.0080 0 + 1071 UBIQ 66 THR HG23 HA 0.090000 1.0080 0 + 1072 UBIQ 66 THR C C 0.510000 12.0110 0 + 1073 UBIQ 66 THR O O -0.510000 15.9990 0 + 1074 UBIQ 67 LEU N NH1 -0.470000 14.0070 0 + 1075 UBIQ 67 LEU HN H 0.310000 1.0080 0 + 1076 UBIQ 67 LEU CA CT1 0.070000 12.0110 0 + 1077 UBIQ 67 LEU HA HB 0.090000 1.0080 0 + 1078 UBIQ 67 LEU CB CT2 -0.180000 12.0110 0 + 1079 UBIQ 67 LEU HB1 HA 0.090000 1.0080 0 + 1080 UBIQ 67 LEU HB2 HA 0.090000 1.0080 0 + 1081 UBIQ 67 LEU CG CT1 -0.090000 12.0110 0 + 1082 UBIQ 67 LEU HG HA 0.090000 1.0080 0 + 1083 UBIQ 67 LEU CD1 CT3 -0.270000 12.0110 0 + 1084 UBIQ 67 LEU HD11 HA 0.090000 1.0080 0 + 1085 UBIQ 67 LEU HD12 HA 0.090000 1.0080 0 + 1086 UBIQ 67 LEU HD13 HA 0.090000 1.0080 0 + 1087 UBIQ 67 LEU CD2 CT3 -0.270000 12.0110 0 + 1088 UBIQ 67 LEU HD21 HA 0.090000 1.0080 0 + 1089 UBIQ 67 LEU HD22 HA 0.090000 1.0080 0 + 1090 UBIQ 67 LEU HD23 HA 0.090000 1.0080 0 + 1091 UBIQ 67 LEU C C 0.510000 12.0110 0 + 1092 UBIQ 67 LEU O O -0.510000 15.9990 0 + 1093 UBIQ 68 HSE N NH1 -0.470000 14.0070 0 + 1094 UBIQ 68 HSE HN H 0.310000 1.0080 0 + 1095 UBIQ 68 HSE CA CT1 0.070000 12.0110 0 + 1096 UBIQ 68 HSE HA HB 0.090000 1.0080 0 + 1097 UBIQ 68 HSE CB CT2 -0.080000 12.0110 0 + 1098 UBIQ 68 HSE HB1 HA 0.090000 1.0080 0 + 1099 UBIQ 68 HSE HB2 HA 0.090000 1.0080 0 + 1100 UBIQ 68 HSE ND1 NR2 -0.700000 14.0070 0 + 1101 UBIQ 68 HSE CG CPH1 0.220000 12.0110 0 + 1102 UBIQ 68 HSE CE1 CPH2 0.250000 12.0110 0 + 1103 UBIQ 68 HSE HE1 HR1 0.130000 1.0080 0 + 1104 UBIQ 68 HSE NE2 NR1 -0.360000 14.0070 0 + 1105 UBIQ 68 HSE HE2 H 0.320000 1.0080 0 + 1106 UBIQ 68 HSE CD2 CPH1 -0.050000 12.0110 0 + 1107 UBIQ 68 HSE HD2 HR3 0.090000 1.0080 0 + 1108 UBIQ 68 HSE C C 0.510000 12.0110 0 + 1109 UBIQ 68 HSE O O -0.510000 15.9990 0 + 1110 UBIQ 69 LEU N NH1 -0.470000 14.0070 0 + 1111 UBIQ 69 LEU HN H 0.310000 1.0080 0 + 1112 UBIQ 69 LEU CA CT1 0.070000 12.0110 0 + 1113 UBIQ 69 LEU HA HB 0.090000 1.0080 0 + 1114 UBIQ 69 LEU CB CT2 -0.180000 12.0110 0 + 1115 UBIQ 69 LEU HB1 HA 0.090000 1.0080 0 + 1116 UBIQ 69 LEU HB2 HA 0.090000 1.0080 0 + 1117 UBIQ 69 LEU CG CT1 -0.090000 12.0110 0 + 1118 UBIQ 69 LEU HG HA 0.090000 1.0080 0 + 1119 UBIQ 69 LEU CD1 CT3 -0.270000 12.0110 0 + 1120 UBIQ 69 LEU HD11 HA 0.090000 1.0080 0 + 1121 UBIQ 69 LEU HD12 HA 0.090000 1.0080 0 + 1122 UBIQ 69 LEU HD13 HA 0.090000 1.0080 0 + 1123 UBIQ 69 LEU CD2 CT3 -0.270000 12.0110 0 + 1124 UBIQ 69 LEU HD21 HA 0.090000 1.0080 0 + 1125 UBIQ 69 LEU HD22 HA 0.090000 1.0080 0 + 1126 UBIQ 69 LEU HD23 HA 0.090000 1.0080 0 + 1127 UBIQ 69 LEU C C 0.510000 12.0110 0 + 1128 UBIQ 69 LEU O O -0.510000 15.9990 0 + 1129 UBIQ 70 VAL N NH1 -0.470000 14.0070 0 + 1130 UBIQ 70 VAL HN H 0.310000 1.0080 0 + 1131 UBIQ 70 VAL CA CT1 0.070000 12.0110 0 + 1132 UBIQ 70 VAL HA HB 0.090000 1.0080 0 + 1133 UBIQ 70 VAL CB CT1 -0.090000 12.0110 0 + 1134 UBIQ 70 VAL HB HA 0.090000 1.0080 0 + 1135 UBIQ 70 VAL CG1 CT3 -0.270000 12.0110 0 + 1136 UBIQ 70 VAL HG11 HA 0.090000 1.0080 0 + 1137 UBIQ 70 VAL HG12 HA 0.090000 1.0080 0 + 1138 UBIQ 70 VAL HG13 HA 0.090000 1.0080 0 + 1139 UBIQ 70 VAL CG2 CT3 -0.270000 12.0110 0 + 1140 UBIQ 70 VAL HG21 HA 0.090000 1.0080 0 + 1141 UBIQ 70 VAL HG22 HA 0.090000 1.0080 0 + 1142 UBIQ 70 VAL HG23 HA 0.090000 1.0080 0 + 1143 UBIQ 70 VAL C C 0.510000 12.0110 0 + 1144 UBIQ 70 VAL O O -0.510000 15.9990 0 + 1145 UBIQ 71 LEU N NH1 -0.470000 14.0070 0 + 1146 UBIQ 71 LEU HN H 0.310000 1.0080 0 + 1147 UBIQ 71 LEU CA CT1 0.070000 12.0110 0 + 1148 UBIQ 71 LEU HA HB 0.090000 1.0080 0 + 1149 UBIQ 71 LEU CB CT2 -0.180000 12.0110 0 + 1150 UBIQ 71 LEU HB1 HA 0.090000 1.0080 0 + 1151 UBIQ 71 LEU HB2 HA 0.090000 1.0080 0 + 1152 UBIQ 71 LEU CG CT1 -0.090000 12.0110 0 + 1153 UBIQ 71 LEU HG HA 0.090000 1.0080 0 + 1154 UBIQ 71 LEU CD1 CT3 -0.270000 12.0110 0 + 1155 UBIQ 71 LEU HD11 HA 0.090000 1.0080 0 + 1156 UBIQ 71 LEU HD12 HA 0.090000 1.0080 0 + 1157 UBIQ 71 LEU HD13 HA 0.090000 1.0080 0 + 1158 UBIQ 71 LEU CD2 CT3 -0.270000 12.0110 0 + 1159 UBIQ 71 LEU HD21 HA 0.090000 1.0080 0 + 1160 UBIQ 71 LEU HD22 HA 0.090000 1.0080 0 + 1161 UBIQ 71 LEU HD23 HA 0.090000 1.0080 0 + 1162 UBIQ 71 LEU C C 0.510000 12.0110 0 + 1163 UBIQ 71 LEU O O -0.510000 15.9990 0 + 1164 UBIQ 72 ARG N NH1 -0.470000 14.0070 0 + 1165 UBIQ 72 ARG HN H 0.310000 1.0080 0 + 1166 UBIQ 72 ARG CA CT1 0.070000 12.0110 0 + 1167 UBIQ 72 ARG HA HB 0.090000 1.0080 0 + 1168 UBIQ 72 ARG CB CT2 -0.180000 12.0110 0 + 1169 UBIQ 72 ARG HB1 HA 0.090000 1.0080 0 + 1170 UBIQ 72 ARG HB2 HA 0.090000 1.0080 0 + 1171 UBIQ 72 ARG CG CT2 -0.180000 12.0110 0 + 1172 UBIQ 72 ARG HG1 HA 0.090000 1.0080 0 + 1173 UBIQ 72 ARG HG2 HA 0.090000 1.0080 0 + 1174 UBIQ 72 ARG CD CT2 0.200000 12.0110 0 + 1175 UBIQ 72 ARG HD1 HA 0.090000 1.0080 0 + 1176 UBIQ 72 ARG HD2 HA 0.090000 1.0080 0 + 1177 UBIQ 72 ARG NE NC2 -0.700000 14.0070 0 + 1178 UBIQ 72 ARG HE HC 0.440000 1.0080 0 + 1179 UBIQ 72 ARG CZ C 0.640000 12.0110 0 + 1180 UBIQ 72 ARG NH1 NC2 -0.800000 14.0070 0 + 1181 UBIQ 72 ARG HH11 HC 0.460000 1.0080 0 + 1182 UBIQ 72 ARG HH12 HC 0.460000 1.0080 0 + 1183 UBIQ 72 ARG NH2 NC2 -0.800000 14.0070 0 + 1184 UBIQ 72 ARG HH21 HC 0.460000 1.0080 0 + 1185 UBIQ 72 ARG HH22 HC 0.460000 1.0080 0 + 1186 UBIQ 72 ARG C C 0.510000 12.0110 0 + 1187 UBIQ 72 ARG O O -0.510000 15.9990 0 + 1188 UBIQ 73 LEU N NH1 -0.470000 14.0070 0 + 1189 UBIQ 73 LEU HN H 0.310000 1.0080 0 + 1190 UBIQ 73 LEU CA CT1 0.070000 12.0110 0 + 1191 UBIQ 73 LEU HA HB 0.090000 1.0080 0 + 1192 UBIQ 73 LEU CB CT2 -0.180000 12.0110 0 + 1193 UBIQ 73 LEU HB1 HA 0.090000 1.0080 0 + 1194 UBIQ 73 LEU HB2 HA 0.090000 1.0080 0 + 1195 UBIQ 73 LEU CG CT1 -0.090000 12.0110 0 + 1196 UBIQ 73 LEU HG HA 0.090000 1.0080 0 + 1197 UBIQ 73 LEU CD1 CT3 -0.270000 12.0110 0 + 1198 UBIQ 73 LEU HD11 HA 0.090000 1.0080 0 + 1199 UBIQ 73 LEU HD12 HA 0.090000 1.0080 0 + 1200 UBIQ 73 LEU HD13 HA 0.090000 1.0080 0 + 1201 UBIQ 73 LEU CD2 CT3 -0.270000 12.0110 0 + 1202 UBIQ 73 LEU HD21 HA 0.090000 1.0080 0 + 1203 UBIQ 73 LEU HD22 HA 0.090000 1.0080 0 + 1204 UBIQ 73 LEU HD23 HA 0.090000 1.0080 0 + 1205 UBIQ 73 LEU C C 0.510000 12.0110 0 + 1206 UBIQ 73 LEU O O -0.510000 15.9990 0 + 1207 UBIQ 74 ARG N NH1 -0.470000 14.0070 0 + 1208 UBIQ 74 ARG HN H 0.310000 1.0080 0 + 1209 UBIQ 74 ARG CA CT1 0.070000 12.0110 0 + 1210 UBIQ 74 ARG HA HB 0.090000 1.0080 0 + 1211 UBIQ 74 ARG CB CT2 -0.180000 12.0110 0 + 1212 UBIQ 74 ARG HB1 HA 0.090000 1.0080 0 + 1213 UBIQ 74 ARG HB2 HA 0.090000 1.0080 0 + 1214 UBIQ 74 ARG CG CT2 -0.180000 12.0110 0 + 1215 UBIQ 74 ARG HG1 HA 0.090000 1.0080 0 + 1216 UBIQ 74 ARG HG2 HA 0.090000 1.0080 0 + 1217 UBIQ 74 ARG CD CT2 0.200000 12.0110 0 + 1218 UBIQ 74 ARG HD1 HA 0.090000 1.0080 0 + 1219 UBIQ 74 ARG HD2 HA 0.090000 1.0080 0 + 1220 UBIQ 74 ARG NE NC2 -0.700000 14.0070 0 + 1221 UBIQ 74 ARG HE HC 0.440000 1.0080 0 + 1222 UBIQ 74 ARG CZ C 0.640000 12.0110 0 + 1223 UBIQ 74 ARG NH1 NC2 -0.800000 14.0070 0 + 1224 UBIQ 74 ARG HH11 HC 0.460000 1.0080 0 + 1225 UBIQ 74 ARG HH12 HC 0.460000 1.0080 0 + 1226 UBIQ 74 ARG NH2 NC2 -0.800000 14.0070 0 + 1227 UBIQ 74 ARG HH21 HC 0.460000 1.0080 0 + 1228 UBIQ 74 ARG HH22 HC 0.460000 1.0080 0 + 1229 UBIQ 74 ARG C C 0.510000 12.0110 0 + 1230 UBIQ 74 ARG O O -0.510000 15.9990 0 + 1231 UBIQ 75 GLY N NH1 -0.470000 14.0070 0 + 1232 UBIQ 75 GLY HN H 0.310000 1.0080 0 + 1233 UBIQ 75 GLY CA CT2 -0.020000 12.0110 0 + 1234 UBIQ 75 GLY HA1 HB 0.090000 1.0080 0 + 1235 UBIQ 75 GLY HA2 HB 0.090000 1.0080 0 + 1236 UBIQ 75 GLY C C 0.510000 12.0110 0 + 1237 UBIQ 75 GLY O O -0.510000 15.9990 0 + 1238 UBIQ 76 GLY C CC 0.340000 12.0110 0 + 1239 UBIQ 76 GLY OT1 OC -0.670000 15.9990 0 + 1240 UBIQ 76 GLY OT2 OC -0.670000 15.9990 0 + 1241 UBIQ 76 GLY N NH1 -0.470000 14.0070 0 + 1242 UBIQ 76 GLY HN H 0.310000 1.0080 0 + 1243 UBIQ 76 GLY CA CT2 -0.020000 12.0110 0 + 1244 UBIQ 76 GLY HA1 HB 0.090000 1.0080 0 + 1245 UBIQ 76 GLY HA2 HB 0.090000 1.0080 0 + 1246 WT1 1 TIP3 OH2 OT -0.834000 15.9994 0 + 1247 WT1 1 TIP3 H1 HT 0.417000 1.0080 0 + 1248 WT1 1 TIP3 H2 HT 0.417000 1.0080 0 + 1249 WT1 2 TIP3 OH2 OT -0.834000 15.9994 0 + 1250 WT1 2 TIP3 H1 HT 0.417000 1.0080 0 + 1251 WT1 2 TIP3 H2 HT 0.417000 1.0080 0 + 1252 WT1 3 TIP3 OH2 OT -0.834000 15.9994 0 + 1253 WT1 3 TIP3 H1 HT 0.417000 1.0080 0 + 1254 WT1 3 TIP3 H2 HT 0.417000 1.0080 0 + 1255 WT1 4 TIP3 OH2 OT -0.834000 15.9994 0 + 1256 WT1 4 TIP3 H1 HT 0.417000 1.0080 0 + 1257 WT1 4 TIP3 H2 HT 0.417000 1.0080 0 + 1258 WT1 5 TIP3 OH2 OT -0.834000 15.9994 0 + 1259 WT1 5 TIP3 H1 HT 0.417000 1.0080 0 + 1260 WT1 5 TIP3 H2 HT 0.417000 1.0080 0 + 1261 WT1 6 TIP3 OH2 OT -0.834000 15.9994 0 + 1262 WT1 6 TIP3 H1 HT 0.417000 1.0080 0 + 1263 WT1 6 TIP3 H2 HT 0.417000 1.0080 0 + 1264 WT1 7 TIP3 OH2 OT -0.834000 15.9994 0 + 1265 WT1 7 TIP3 H1 HT 0.417000 1.0080 0 + 1266 WT1 7 TIP3 H2 HT 0.417000 1.0080 0 + 1267 WT1 8 TIP3 OH2 OT -0.834000 15.9994 0 + 1268 WT1 8 TIP3 H1 HT 0.417000 1.0080 0 + 1269 WT1 8 TIP3 H2 HT 0.417000 1.0080 0 + 1270 WT1 9 TIP3 OH2 OT -0.834000 15.9994 0 + 1271 WT1 9 TIP3 H1 HT 0.417000 1.0080 0 + 1272 WT1 9 TIP3 H2 HT 0.417000 1.0080 0 + 1273 WT1 10 TIP3 OH2 OT -0.834000 15.9994 0 + 1274 WT1 10 TIP3 H1 HT 0.417000 1.0080 0 + 1275 WT1 10 TIP3 H2 HT 0.417000 1.0080 0 + 1276 WT1 11 TIP3 OH2 OT -0.834000 15.9994 0 + 1277 WT1 11 TIP3 H1 HT 0.417000 1.0080 0 + 1278 WT1 11 TIP3 H2 HT 0.417000 1.0080 0 + 1279 WT1 12 TIP3 OH2 OT -0.834000 15.9994 0 + 1280 WT1 12 TIP3 H1 HT 0.417000 1.0080 0 + 1281 WT1 12 TIP3 H2 HT 0.417000 1.0080 0 + 1282 WT1 13 TIP3 OH2 OT -0.834000 15.9994 0 + 1283 WT1 13 TIP3 H1 HT 0.417000 1.0080 0 + 1284 WT1 13 TIP3 H2 HT 0.417000 1.0080 0 + 1285 WT1 14 TIP3 OH2 OT -0.834000 15.9994 0 + 1286 WT1 14 TIP3 H1 HT 0.417000 1.0080 0 + 1287 WT1 14 TIP3 H2 HT 0.417000 1.0080 0 + 1288 WT1 15 TIP3 OH2 OT -0.834000 15.9994 0 + 1289 WT1 15 TIP3 H1 HT 0.417000 1.0080 0 + 1290 WT1 15 TIP3 H2 HT 0.417000 1.0080 0 + 1291 WT1 16 TIP3 OH2 OT -0.834000 15.9994 0 + 1292 WT1 16 TIP3 H1 HT 0.417000 1.0080 0 + 1293 WT1 16 TIP3 H2 HT 0.417000 1.0080 0 + 1294 WT1 17 TIP3 OH2 OT -0.834000 15.9994 0 + 1295 WT1 17 TIP3 H1 HT 0.417000 1.0080 0 + 1296 WT1 17 TIP3 H2 HT 0.417000 1.0080 0 + 1297 WT1 18 TIP3 OH2 OT -0.834000 15.9994 0 + 1298 WT1 18 TIP3 H1 HT 0.417000 1.0080 0 + 1299 WT1 18 TIP3 H2 HT 0.417000 1.0080 0 + 1300 WT1 19 TIP3 OH2 OT -0.834000 15.9994 0 + 1301 WT1 19 TIP3 H1 HT 0.417000 1.0080 0 + 1302 WT1 19 TIP3 H2 HT 0.417000 1.0080 0 + 1303 WT1 20 TIP3 OH2 OT -0.834000 15.9994 0 + 1304 WT1 20 TIP3 H1 HT 0.417000 1.0080 0 + 1305 WT1 20 TIP3 H2 HT 0.417000 1.0080 0 + 1306 WT1 21 TIP3 OH2 OT -0.834000 15.9994 0 + 1307 WT1 21 TIP3 H1 HT 0.417000 1.0080 0 + 1308 WT1 21 TIP3 H2 HT 0.417000 1.0080 0 + 1309 WT1 22 TIP3 OH2 OT -0.834000 15.9994 0 + 1310 WT1 22 TIP3 H1 HT 0.417000 1.0080 0 + 1311 WT1 22 TIP3 H2 HT 0.417000 1.0080 0 + 1312 WT1 23 TIP3 OH2 OT -0.834000 15.9994 0 + 1313 WT1 23 TIP3 H1 HT 0.417000 1.0080 0 + 1314 WT1 23 TIP3 H2 HT 0.417000 1.0080 0 + 1315 WT1 24 TIP3 OH2 OT -0.834000 15.9994 0 + 1316 WT1 24 TIP3 H1 HT 0.417000 1.0080 0 + 1317 WT1 24 TIP3 H2 HT 0.417000 1.0080 0 + 1318 WT1 25 TIP3 OH2 OT -0.834000 15.9994 0 + 1319 WT1 25 TIP3 H1 HT 0.417000 1.0080 0 + 1320 WT1 25 TIP3 H2 HT 0.417000 1.0080 0 + 1321 WT1 26 TIP3 OH2 OT -0.834000 15.9994 0 + 1322 WT1 26 TIP3 H1 HT 0.417000 1.0080 0 + 1323 WT1 26 TIP3 H2 HT 0.417000 1.0080 0 + 1324 WT1 27 TIP3 OH2 OT -0.834000 15.9994 0 + 1325 WT1 27 TIP3 H1 HT 0.417000 1.0080 0 + 1326 WT1 27 TIP3 H2 HT 0.417000 1.0080 0 + 1327 WT1 28 TIP3 OH2 OT -0.834000 15.9994 0 + 1328 WT1 28 TIP3 H1 HT 0.417000 1.0080 0 + 1329 WT1 28 TIP3 H2 HT 0.417000 1.0080 0 + 1330 WT1 29 TIP3 OH2 OT -0.834000 15.9994 0 + 1331 WT1 29 TIP3 H1 HT 0.417000 1.0080 0 + 1332 WT1 29 TIP3 H2 HT 0.417000 1.0080 0 + 1333 WT1 30 TIP3 OH2 OT -0.834000 15.9994 0 + 1334 WT1 30 TIP3 H1 HT 0.417000 1.0080 0 + 1335 WT1 30 TIP3 H2 HT 0.417000 1.0080 0 + 1336 WT1 31 TIP3 OH2 OT -0.834000 15.9994 0 + 1337 WT1 31 TIP3 H1 HT 0.417000 1.0080 0 + 1338 WT1 31 TIP3 H2 HT 0.417000 1.0080 0 + 1339 WT1 32 TIP3 OH2 OT -0.834000 15.9994 0 + 1340 WT1 32 TIP3 H1 HT 0.417000 1.0080 0 + 1341 WT1 32 TIP3 H2 HT 0.417000 1.0080 0 + 1342 WT1 33 TIP3 OH2 OT -0.834000 15.9994 0 + 1343 WT1 33 TIP3 H1 HT 0.417000 1.0080 0 + 1344 WT1 33 TIP3 H2 HT 0.417000 1.0080 0 + 1345 WT1 34 TIP3 OH2 OT -0.834000 15.9994 0 + 1346 WT1 34 TIP3 H1 HT 0.417000 1.0080 0 + 1347 WT1 34 TIP3 H2 HT 0.417000 1.0080 0 + 1348 WT1 35 TIP3 OH2 OT -0.834000 15.9994 0 + 1349 WT1 35 TIP3 H1 HT 0.417000 1.0080 0 + 1350 WT1 35 TIP3 H2 HT 0.417000 1.0080 0 + 1351 WT1 38 TIP3 OH2 OT -0.834000 15.9994 0 + 1352 WT1 38 TIP3 H1 HT 0.417000 1.0080 0 + 1353 WT1 38 TIP3 H2 HT 0.417000 1.0080 0 + 1354 WT1 39 TIP3 OH2 OT -0.834000 15.9994 0 + 1355 WT1 39 TIP3 H1 HT 0.417000 1.0080 0 + 1356 WT1 39 TIP3 H2 HT 0.417000 1.0080 0 + 1357 WT1 40 TIP3 OH2 OT -0.834000 15.9994 0 + 1358 WT1 40 TIP3 H1 HT 0.417000 1.0080 0 + 1359 WT1 40 TIP3 H2 HT 0.417000 1.0080 0 + 1360 WT1 41 TIP3 OH2 OT -0.834000 15.9994 0 + 1361 WT1 41 TIP3 H1 HT 0.417000 1.0080 0 + 1362 WT1 41 TIP3 H2 HT 0.417000 1.0080 0 + 1363 WT1 42 TIP3 OH2 OT -0.834000 15.9994 0 + 1364 WT1 42 TIP3 H1 HT 0.417000 1.0080 0 + 1365 WT1 42 TIP3 H2 HT 0.417000 1.0080 0 + 1366 WT1 43 TIP3 OH2 OT -0.834000 15.9994 0 + 1367 WT1 43 TIP3 H1 HT 0.417000 1.0080 0 + 1368 WT1 43 TIP3 H2 HT 0.417000 1.0080 0 + 1369 WT1 44 TIP3 OH2 OT -0.834000 15.9994 0 + 1370 WT1 44 TIP3 H1 HT 0.417000 1.0080 0 + 1371 WT1 44 TIP3 H2 HT 0.417000 1.0080 0 + 1372 WT1 45 TIP3 OH2 OT -0.834000 15.9994 0 + 1373 WT1 45 TIP3 H1 HT 0.417000 1.0080 0 + 1374 WT1 45 TIP3 H2 HT 0.417000 1.0080 0 + 1375 WT1 46 TIP3 OH2 OT -0.834000 15.9994 0 + 1376 WT1 46 TIP3 H1 HT 0.417000 1.0080 0 + 1377 WT1 46 TIP3 H2 HT 0.417000 1.0080 0 + 1378 WT1 47 TIP3 OH2 OT -0.834000 15.9994 0 + 1379 WT1 47 TIP3 H1 HT 0.417000 1.0080 0 + 1380 WT1 47 TIP3 H2 HT 0.417000 1.0080 0 + 1381 WT1 48 TIP3 OH2 OT -0.834000 15.9994 0 + 1382 WT1 48 TIP3 H1 HT 0.417000 1.0080 0 + 1383 WT1 48 TIP3 H2 HT 0.417000 1.0080 0 + 1384 WT1 50 TIP3 OH2 OT -0.834000 15.9994 0 + 1385 WT1 50 TIP3 H1 HT 0.417000 1.0080 0 + 1386 WT1 50 TIP3 H2 HT 0.417000 1.0080 0 + 1387 WT1 51 TIP3 OH2 OT -0.834000 15.9994 0 + 1388 WT1 51 TIP3 H1 HT 0.417000 1.0080 0 + 1389 WT1 51 TIP3 H2 HT 0.417000 1.0080 0 + 1390 WT1 52 TIP3 OH2 OT -0.834000 15.9994 0 + 1391 WT1 52 TIP3 H1 HT 0.417000 1.0080 0 + 1392 WT1 52 TIP3 H2 HT 0.417000 1.0080 0 + 1393 WT1 53 TIP3 OH2 OT -0.834000 15.9994 0 + 1394 WT1 53 TIP3 H1 HT 0.417000 1.0080 0 + 1395 WT1 53 TIP3 H2 HT 0.417000 1.0080 0 + 1396 WT1 54 TIP3 OH2 OT -0.834000 15.9994 0 + 1397 WT1 54 TIP3 H1 HT 0.417000 1.0080 0 + 1398 WT1 54 TIP3 H2 HT 0.417000 1.0080 0 + 1399 WT1 55 TIP3 OH2 OT -0.834000 15.9994 0 + 1400 WT1 55 TIP3 H1 HT 0.417000 1.0080 0 + 1401 WT1 55 TIP3 H2 HT 0.417000 1.0080 0 + 1402 WT1 56 TIP3 OH2 OT -0.834000 15.9994 0 + 1403 WT1 56 TIP3 H1 HT 0.417000 1.0080 0 + 1404 WT1 56 TIP3 H2 HT 0.417000 1.0080 0 + 1405 WT1 57 TIP3 OH2 OT -0.834000 15.9994 0 + 1406 WT1 57 TIP3 H1 HT 0.417000 1.0080 0 + 1407 WT1 57 TIP3 H2 HT 0.417000 1.0080 0 + 1408 WT1 58 TIP3 OH2 OT -0.834000 15.9994 0 + 1409 WT1 58 TIP3 H1 HT 0.417000 1.0080 0 + 1410 WT1 58 TIP3 H2 HT 0.417000 1.0080 0 + 1411 WT1 59 TIP3 OH2 OT -0.834000 15.9994 0 + 1412 WT1 59 TIP3 H1 HT 0.417000 1.0080 0 + 1413 WT1 59 TIP3 H2 HT 0.417000 1.0080 0 + 1414 WT1 60 TIP3 OH2 OT -0.834000 15.9994 0 + 1415 WT1 60 TIP3 H1 HT 0.417000 1.0080 0 + 1416 WT1 60 TIP3 H2 HT 0.417000 1.0080 0 + 1417 WT1 61 TIP3 OH2 OT -0.834000 15.9994 0 + 1418 WT1 61 TIP3 H1 HT 0.417000 1.0080 0 + 1419 WT1 61 TIP3 H2 HT 0.417000 1.0080 0 + 1420 WT1 62 TIP3 OH2 OT -0.834000 15.9994 0 + 1421 WT1 62 TIP3 H1 HT 0.417000 1.0080 0 + 1422 WT1 62 TIP3 H2 HT 0.417000 1.0080 0 + 1423 WT1 63 TIP3 OH2 OT -0.834000 15.9994 0 + 1424 WT1 63 TIP3 H1 HT 0.417000 1.0080 0 + 1425 WT1 63 TIP3 H2 HT 0.417000 1.0080 0 + 1426 WT1 64 TIP3 OH2 OT -0.834000 15.9994 0 + 1427 WT1 64 TIP3 H1 HT 0.417000 1.0080 0 + 1428 WT1 64 TIP3 H2 HT 0.417000 1.0080 0 + 1429 WT1 65 TIP3 OH2 OT -0.834000 15.9994 0 + 1430 WT1 65 TIP3 H1 HT 0.417000 1.0080 0 + 1431 WT1 65 TIP3 H2 HT 0.417000 1.0080 0 + 1432 WT1 66 TIP3 OH2 OT -0.834000 15.9994 0 + 1433 WT1 66 TIP3 H1 HT 0.417000 1.0080 0 + 1434 WT1 66 TIP3 H2 HT 0.417000 1.0080 0 + 1435 WT1 67 TIP3 OH2 OT -0.834000 15.9994 0 + 1436 WT1 67 TIP3 H1 HT 0.417000 1.0080 0 + 1437 WT1 67 TIP3 H2 HT 0.417000 1.0080 0 + 1438 WT1 68 TIP3 OH2 OT -0.834000 15.9994 0 + 1439 WT1 68 TIP3 H1 HT 0.417000 1.0080 0 + 1440 WT1 68 TIP3 H2 HT 0.417000 1.0080 0 + 1441 WT1 69 TIP3 OH2 OT -0.834000 15.9994 0 + 1442 WT1 69 TIP3 H1 HT 0.417000 1.0080 0 + 1443 WT1 69 TIP3 H2 HT 0.417000 1.0080 0 + 1444 WT1 70 TIP3 OH2 OT -0.834000 15.9994 0 + 1445 WT1 70 TIP3 H1 HT 0.417000 1.0080 0 + 1446 WT1 70 TIP3 H2 HT 0.417000 1.0080 0 + 1447 WT1 71 TIP3 OH2 OT -0.834000 15.9994 0 + 1448 WT1 71 TIP3 H1 HT 0.417000 1.0080 0 + 1449 WT1 71 TIP3 H2 HT 0.417000 1.0080 0 + 1450 WT1 72 TIP3 OH2 OT -0.834000 15.9994 0 + 1451 WT1 72 TIP3 H1 HT 0.417000 1.0080 0 + 1452 WT1 72 TIP3 H2 HT 0.417000 1.0080 0 + 1453 WT1 74 TIP3 OH2 OT -0.834000 15.9994 0 + 1454 WT1 74 TIP3 H1 HT 0.417000 1.0080 0 + 1455 WT1 74 TIP3 H2 HT 0.417000 1.0080 0 + 1456 WT1 75 TIP3 OH2 OT -0.834000 15.9994 0 + 1457 WT1 75 TIP3 H1 HT 0.417000 1.0080 0 + 1458 WT1 75 TIP3 H2 HT 0.417000 1.0080 0 + 1459 WT1 76 TIP3 OH2 OT -0.834000 15.9994 0 + 1460 WT1 76 TIP3 H1 HT 0.417000 1.0080 0 + 1461 WT1 76 TIP3 H2 HT 0.417000 1.0080 0 + 1462 WT1 78 TIP3 OH2 OT -0.834000 15.9994 0 + 1463 WT1 78 TIP3 H1 HT 0.417000 1.0080 0 + 1464 WT1 78 TIP3 H2 HT 0.417000 1.0080 0 + 1465 WT1 80 TIP3 OH2 OT -0.834000 15.9994 0 + 1466 WT1 80 TIP3 H1 HT 0.417000 1.0080 0 + 1467 WT1 80 TIP3 H2 HT 0.417000 1.0080 0 + 1468 WT1 81 TIP3 OH2 OT -0.834000 15.9994 0 + 1469 WT1 81 TIP3 H1 HT 0.417000 1.0080 0 + 1470 WT1 81 TIP3 H2 HT 0.417000 1.0080 0 + 1471 WT1 82 TIP3 OH2 OT -0.834000 15.9994 0 + 1472 WT1 82 TIP3 H1 HT 0.417000 1.0080 0 + 1473 WT1 82 TIP3 H2 HT 0.417000 1.0080 0 + 1474 WT1 83 TIP3 OH2 OT -0.834000 15.9994 0 + 1475 WT1 83 TIP3 H1 HT 0.417000 1.0080 0 + 1476 WT1 83 TIP3 H2 HT 0.417000 1.0080 0 + 1477 WT1 84 TIP3 OH2 OT -0.834000 15.9994 0 + 1478 WT1 84 TIP3 H1 HT 0.417000 1.0080 0 + 1479 WT1 84 TIP3 H2 HT 0.417000 1.0080 0 + 1480 WT1 85 TIP3 OH2 OT -0.834000 15.9994 0 + 1481 WT1 85 TIP3 H1 HT 0.417000 1.0080 0 + 1482 WT1 85 TIP3 H2 HT 0.417000 1.0080 0 + 1483 WT1 86 TIP3 OH2 OT -0.834000 15.9994 0 + 1484 WT1 86 TIP3 H1 HT 0.417000 1.0080 0 + 1485 WT1 86 TIP3 H2 HT 0.417000 1.0080 0 + 1486 WT1 87 TIP3 OH2 OT -0.834000 15.9994 0 + 1487 WT1 87 TIP3 H1 HT 0.417000 1.0080 0 + 1488 WT1 87 TIP3 H2 HT 0.417000 1.0080 0 + 1489 WT1 88 TIP3 OH2 OT -0.834000 15.9994 0 + 1490 WT1 88 TIP3 H1 HT 0.417000 1.0080 0 + 1491 WT1 88 TIP3 H2 HT 0.417000 1.0080 0 + 1492 WT1 90 TIP3 OH2 OT -0.834000 15.9994 0 + 1493 WT1 90 TIP3 H1 HT 0.417000 1.0080 0 + 1494 WT1 90 TIP3 H2 HT 0.417000 1.0080 0 + 1495 WT1 91 TIP3 OH2 OT -0.834000 15.9994 0 + 1496 WT1 91 TIP3 H1 HT 0.417000 1.0080 0 + 1497 WT1 91 TIP3 H2 HT 0.417000 1.0080 0 + 1498 WT1 92 TIP3 OH2 OT -0.834000 15.9994 0 + 1499 WT1 92 TIP3 H1 HT 0.417000 1.0080 0 + 1500 WT1 92 TIP3 H2 HT 0.417000 1.0080 0 + 1501 WT1 93 TIP3 OH2 OT -0.834000 15.9994 0 + 1502 WT1 93 TIP3 H1 HT 0.417000 1.0080 0 + 1503 WT1 93 TIP3 H2 HT 0.417000 1.0080 0 + 1504 WT1 94 TIP3 OH2 OT -0.834000 15.9994 0 + 1505 WT1 94 TIP3 H1 HT 0.417000 1.0080 0 + 1506 WT1 94 TIP3 H2 HT 0.417000 1.0080 0 + 1507 WT1 95 TIP3 OH2 OT -0.834000 15.9994 0 + 1508 WT1 95 TIP3 H1 HT 0.417000 1.0080 0 + 1509 WT1 95 TIP3 H2 HT 0.417000 1.0080 0 + 1510 WT1 96 TIP3 OH2 OT -0.834000 15.9994 0 + 1511 WT1 96 TIP3 H1 HT 0.417000 1.0080 0 + 1512 WT1 96 TIP3 H2 HT 0.417000 1.0080 0 + 1513 WT1 97 TIP3 OH2 OT -0.834000 15.9994 0 + 1514 WT1 97 TIP3 H1 HT 0.417000 1.0080 0 + 1515 WT1 97 TIP3 H2 HT 0.417000 1.0080 0 + 1516 WT1 98 TIP3 OH2 OT -0.834000 15.9994 0 + 1517 WT1 98 TIP3 H1 HT 0.417000 1.0080 0 + 1518 WT1 98 TIP3 H2 HT 0.417000 1.0080 0 + 1519 WT1 99 TIP3 OH2 OT -0.834000 15.9994 0 + 1520 WT1 99 TIP3 H1 HT 0.417000 1.0080 0 + 1521 WT1 99 TIP3 H2 HT 0.417000 1.0080 0 + 1522 WT1 100 TIP3 OH2 OT -0.834000 15.9994 0 + 1523 WT1 100 TIP3 H1 HT 0.417000 1.0080 0 + 1524 WT1 100 TIP3 H2 HT 0.417000 1.0080 0 + 1525 WT1 101 TIP3 OH2 OT -0.834000 15.9994 0 + 1526 WT1 101 TIP3 H1 HT 0.417000 1.0080 0 + 1527 WT1 101 TIP3 H2 HT 0.417000 1.0080 0 + 1528 WT1 102 TIP3 OH2 OT -0.834000 15.9994 0 + 1529 WT1 102 TIP3 H1 HT 0.417000 1.0080 0 + 1530 WT1 102 TIP3 H2 HT 0.417000 1.0080 0 + 1531 WT1 103 TIP3 OH2 OT -0.834000 15.9994 0 + 1532 WT1 103 TIP3 H1 HT 0.417000 1.0080 0 + 1533 WT1 103 TIP3 H2 HT 0.417000 1.0080 0 + 1534 WT1 104 TIP3 OH2 OT -0.834000 15.9994 0 + 1535 WT1 104 TIP3 H1 HT 0.417000 1.0080 0 + 1536 WT1 104 TIP3 H2 HT 0.417000 1.0080 0 + 1537 WT1 106 TIP3 OH2 OT -0.834000 15.9994 0 + 1538 WT1 106 TIP3 H1 HT 0.417000 1.0080 0 + 1539 WT1 106 TIP3 H2 HT 0.417000 1.0080 0 + 1540 WT1 107 TIP3 OH2 OT -0.834000 15.9994 0 + 1541 WT1 107 TIP3 H1 HT 0.417000 1.0080 0 + 1542 WT1 107 TIP3 H2 HT 0.417000 1.0080 0 + 1543 WT1 108 TIP3 OH2 OT -0.834000 15.9994 0 + 1544 WT1 108 TIP3 H1 HT 0.417000 1.0080 0 + 1545 WT1 108 TIP3 H2 HT 0.417000 1.0080 0 + 1546 WT1 109 TIP3 OH2 OT -0.834000 15.9994 0 + 1547 WT1 109 TIP3 H1 HT 0.417000 1.0080 0 + 1548 WT1 109 TIP3 H2 HT 0.417000 1.0080 0 + 1549 WT1 110 TIP3 OH2 OT -0.834000 15.9994 0 + 1550 WT1 110 TIP3 H1 HT 0.417000 1.0080 0 + 1551 WT1 110 TIP3 H2 HT 0.417000 1.0080 0 + 1552 WT1 111 TIP3 OH2 OT -0.834000 15.9994 0 + 1553 WT1 111 TIP3 H1 HT 0.417000 1.0080 0 + 1554 WT1 111 TIP3 H2 HT 0.417000 1.0080 0 + 1555 WT1 112 TIP3 OH2 OT -0.834000 15.9994 0 + 1556 WT1 112 TIP3 H1 HT 0.417000 1.0080 0 + 1557 WT1 112 TIP3 H2 HT 0.417000 1.0080 0 + 1558 WT1 113 TIP3 OH2 OT -0.834000 15.9994 0 + 1559 WT1 113 TIP3 H1 HT 0.417000 1.0080 0 + 1560 WT1 113 TIP3 H2 HT 0.417000 1.0080 0 + 1561 WT1 114 TIP3 OH2 OT -0.834000 15.9994 0 + 1562 WT1 114 TIP3 H1 HT 0.417000 1.0080 0 + 1563 WT1 114 TIP3 H2 HT 0.417000 1.0080 0 + 1564 WT1 115 TIP3 OH2 OT -0.834000 15.9994 0 + 1565 WT1 115 TIP3 H1 HT 0.417000 1.0080 0 + 1566 WT1 115 TIP3 H2 HT 0.417000 1.0080 0 + 1567 WT1 116 TIP3 OH2 OT -0.834000 15.9994 0 + 1568 WT1 116 TIP3 H1 HT 0.417000 1.0080 0 + 1569 WT1 116 TIP3 H2 HT 0.417000 1.0080 0 + 1570 WT1 117 TIP3 OH2 OT -0.834000 15.9994 0 + 1571 WT1 117 TIP3 H1 HT 0.417000 1.0080 0 + 1572 WT1 117 TIP3 H2 HT 0.417000 1.0080 0 + 1573 WT1 118 TIP3 OH2 OT -0.834000 15.9994 0 + 1574 WT1 118 TIP3 H1 HT 0.417000 1.0080 0 + 1575 WT1 118 TIP3 H2 HT 0.417000 1.0080 0 + 1576 WT1 119 TIP3 OH2 OT -0.834000 15.9994 0 + 1577 WT1 119 TIP3 H1 HT 0.417000 1.0080 0 + 1578 WT1 119 TIP3 H2 HT 0.417000 1.0080 0 + 1579 WT1 120 TIP3 OH2 OT -0.834000 15.9994 0 + 1580 WT1 120 TIP3 H1 HT 0.417000 1.0080 0 + 1581 WT1 120 TIP3 H2 HT 0.417000 1.0080 0 + 1582 WT1 121 TIP3 OH2 OT -0.834000 15.9994 0 + 1583 WT1 121 TIP3 H1 HT 0.417000 1.0080 0 + 1584 WT1 121 TIP3 H2 HT 0.417000 1.0080 0 + 1585 WT1 122 TIP3 OH2 OT -0.834000 15.9994 0 + 1586 WT1 122 TIP3 H1 HT 0.417000 1.0080 0 + 1587 WT1 122 TIP3 H2 HT 0.417000 1.0080 0 + 1588 WT1 123 TIP3 OH2 OT -0.834000 15.9994 0 + 1589 WT1 123 TIP3 H1 HT 0.417000 1.0080 0 + 1590 WT1 123 TIP3 H2 HT 0.417000 1.0080 0 + 1591 WT1 124 TIP3 OH2 OT -0.834000 15.9994 0 + 1592 WT1 124 TIP3 H1 HT 0.417000 1.0080 0 + 1593 WT1 124 TIP3 H2 HT 0.417000 1.0080 0 + 1594 WT1 125 TIP3 OH2 OT -0.834000 15.9994 0 + 1595 WT1 125 TIP3 H1 HT 0.417000 1.0080 0 + 1596 WT1 125 TIP3 H2 HT 0.417000 1.0080 0 + 1597 WT1 126 TIP3 OH2 OT -0.834000 15.9994 0 + 1598 WT1 126 TIP3 H1 HT 0.417000 1.0080 0 + 1599 WT1 126 TIP3 H2 HT 0.417000 1.0080 0 + 1600 WT1 127 TIP3 OH2 OT -0.834000 15.9994 0 + 1601 WT1 127 TIP3 H1 HT 0.417000 1.0080 0 + 1602 WT1 127 TIP3 H2 HT 0.417000 1.0080 0 + 1603 WT1 128 TIP3 OH2 OT -0.834000 15.9994 0 + 1604 WT1 128 TIP3 H1 HT 0.417000 1.0080 0 + 1605 WT1 128 TIP3 H2 HT 0.417000 1.0080 0 + 1606 WT1 129 TIP3 OH2 OT -0.834000 15.9994 0 + 1607 WT1 129 TIP3 H1 HT 0.417000 1.0080 0 + 1608 WT1 129 TIP3 H2 HT 0.417000 1.0080 0 + 1609 WT1 130 TIP3 OH2 OT -0.834000 15.9994 0 + 1610 WT1 130 TIP3 H1 HT 0.417000 1.0080 0 + 1611 WT1 130 TIP3 H2 HT 0.417000 1.0080 0 + 1612 WT1 133 TIP3 OH2 OT -0.834000 15.9994 0 + 1613 WT1 133 TIP3 H1 HT 0.417000 1.0080 0 + 1614 WT1 133 TIP3 H2 HT 0.417000 1.0080 0 + 1615 WT1 134 TIP3 OH2 OT -0.834000 15.9994 0 + 1616 WT1 134 TIP3 H1 HT 0.417000 1.0080 0 + 1617 WT1 134 TIP3 H2 HT 0.417000 1.0080 0 + 1618 WT1 135 TIP3 OH2 OT -0.834000 15.9994 0 + 1619 WT1 135 TIP3 H1 HT 0.417000 1.0080 0 + 1620 WT1 135 TIP3 H2 HT 0.417000 1.0080 0 + 1621 WT1 136 TIP3 OH2 OT -0.834000 15.9994 0 + 1622 WT1 136 TIP3 H1 HT 0.417000 1.0080 0 + 1623 WT1 136 TIP3 H2 HT 0.417000 1.0080 0 + 1624 WT1 137 TIP3 OH2 OT -0.834000 15.9994 0 + 1625 WT1 137 TIP3 H1 HT 0.417000 1.0080 0 + 1626 WT1 137 TIP3 H2 HT 0.417000 1.0080 0 + 1627 WT1 138 TIP3 OH2 OT -0.834000 15.9994 0 + 1628 WT1 138 TIP3 H1 HT 0.417000 1.0080 0 + 1629 WT1 138 TIP3 H2 HT 0.417000 1.0080 0 + 1630 WT1 139 TIP3 OH2 OT -0.834000 15.9994 0 + 1631 WT1 139 TIP3 H1 HT 0.417000 1.0080 0 + 1632 WT1 139 TIP3 H2 HT 0.417000 1.0080 0 + 1633 WT1 140 TIP3 OH2 OT -0.834000 15.9994 0 + 1634 WT1 140 TIP3 H1 HT 0.417000 1.0080 0 + 1635 WT1 140 TIP3 H2 HT 0.417000 1.0080 0 + 1636 WT1 141 TIP3 OH2 OT -0.834000 15.9994 0 + 1637 WT1 141 TIP3 H1 HT 0.417000 1.0080 0 + 1638 WT1 141 TIP3 H2 HT 0.417000 1.0080 0 + 1639 WT1 142 TIP3 OH2 OT -0.834000 15.9994 0 + 1640 WT1 142 TIP3 H1 HT 0.417000 1.0080 0 + 1641 WT1 142 TIP3 H2 HT 0.417000 1.0080 0 + 1642 WT1 143 TIP3 OH2 OT -0.834000 15.9994 0 + 1643 WT1 143 TIP3 H1 HT 0.417000 1.0080 0 + 1644 WT1 143 TIP3 H2 HT 0.417000 1.0080 0 + 1645 WT1 145 TIP3 OH2 OT -0.834000 15.9994 0 + 1646 WT1 145 TIP3 H1 HT 0.417000 1.0080 0 + 1647 WT1 145 TIP3 H2 HT 0.417000 1.0080 0 + 1648 WT1 146 TIP3 OH2 OT -0.834000 15.9994 0 + 1649 WT1 146 TIP3 H1 HT 0.417000 1.0080 0 + 1650 WT1 146 TIP3 H2 HT 0.417000 1.0080 0 + 1651 WT1 147 TIP3 OH2 OT -0.834000 15.9994 0 + 1652 WT1 147 TIP3 H1 HT 0.417000 1.0080 0 + 1653 WT1 147 TIP3 H2 HT 0.417000 1.0080 0 + 1654 WT1 148 TIP3 OH2 OT -0.834000 15.9994 0 + 1655 WT1 148 TIP3 H1 HT 0.417000 1.0080 0 + 1656 WT1 148 TIP3 H2 HT 0.417000 1.0080 0 + 1657 WT1 149 TIP3 OH2 OT -0.834000 15.9994 0 + 1658 WT1 149 TIP3 H1 HT 0.417000 1.0080 0 + 1659 WT1 149 TIP3 H2 HT 0.417000 1.0080 0 + 1660 WT1 150 TIP3 OH2 OT -0.834000 15.9994 0 + 1661 WT1 150 TIP3 H1 HT 0.417000 1.0080 0 + 1662 WT1 150 TIP3 H2 HT 0.417000 1.0080 0 + 1663 WT1 151 TIP3 OH2 OT -0.834000 15.9994 0 + 1664 WT1 151 TIP3 H1 HT 0.417000 1.0080 0 + 1665 WT1 151 TIP3 H2 HT 0.417000 1.0080 0 + 1666 WT1 152 TIP3 OH2 OT -0.834000 15.9994 0 + 1667 WT1 152 TIP3 H1 HT 0.417000 1.0080 0 + 1668 WT1 152 TIP3 H2 HT 0.417000 1.0080 0 + 1669 WT1 153 TIP3 OH2 OT -0.834000 15.9994 0 + 1670 WT1 153 TIP3 H1 HT 0.417000 1.0080 0 + 1671 WT1 153 TIP3 H2 HT 0.417000 1.0080 0 + 1672 WT1 154 TIP3 OH2 OT -0.834000 15.9994 0 + 1673 WT1 154 TIP3 H1 HT 0.417000 1.0080 0 + 1674 WT1 154 TIP3 H2 HT 0.417000 1.0080 0 + 1675 WT1 155 TIP3 OH2 OT -0.834000 15.9994 0 + 1676 WT1 155 TIP3 H1 HT 0.417000 1.0080 0 + 1677 WT1 155 TIP3 H2 HT 0.417000 1.0080 0 + 1678 WT1 156 TIP3 OH2 OT -0.834000 15.9994 0 + 1679 WT1 156 TIP3 H1 HT 0.417000 1.0080 0 + 1680 WT1 156 TIP3 H2 HT 0.417000 1.0080 0 + 1681 WT1 157 TIP3 OH2 OT -0.834000 15.9994 0 + 1682 WT1 157 TIP3 H1 HT 0.417000 1.0080 0 + 1683 WT1 157 TIP3 H2 HT 0.417000 1.0080 0 + 1684 WT1 158 TIP3 OH2 OT -0.834000 15.9994 0 + 1685 WT1 158 TIP3 H1 HT 0.417000 1.0080 0 + 1686 WT1 158 TIP3 H2 HT 0.417000 1.0080 0 + 1687 WT1 159 TIP3 OH2 OT -0.834000 15.9994 0 + 1688 WT1 159 TIP3 H1 HT 0.417000 1.0080 0 + 1689 WT1 159 TIP3 H2 HT 0.417000 1.0080 0 + 1690 WT1 160 TIP3 OH2 OT -0.834000 15.9994 0 + 1691 WT1 160 TIP3 H1 HT 0.417000 1.0080 0 + 1692 WT1 160 TIP3 H2 HT 0.417000 1.0080 0 + 1693 WT1 161 TIP3 OH2 OT -0.834000 15.9994 0 + 1694 WT1 161 TIP3 H1 HT 0.417000 1.0080 0 + 1695 WT1 161 TIP3 H2 HT 0.417000 1.0080 0 + 1696 WT1 162 TIP3 OH2 OT -0.834000 15.9994 0 + 1697 WT1 162 TIP3 H1 HT 0.417000 1.0080 0 + 1698 WT1 162 TIP3 H2 HT 0.417000 1.0080 0 + 1699 WT1 163 TIP3 OH2 OT -0.834000 15.9994 0 + 1700 WT1 163 TIP3 H1 HT 0.417000 1.0080 0 + 1701 WT1 163 TIP3 H2 HT 0.417000 1.0080 0 + 1702 WT1 164 TIP3 OH2 OT -0.834000 15.9994 0 + 1703 WT1 164 TIP3 H1 HT 0.417000 1.0080 0 + 1704 WT1 164 TIP3 H2 HT 0.417000 1.0080 0 + 1705 WT1 165 TIP3 OH2 OT -0.834000 15.9994 0 + 1706 WT1 165 TIP3 H1 HT 0.417000 1.0080 0 + 1707 WT1 165 TIP3 H2 HT 0.417000 1.0080 0 + 1708 WT1 166 TIP3 OH2 OT -0.834000 15.9994 0 + 1709 WT1 166 TIP3 H1 HT 0.417000 1.0080 0 + 1710 WT1 166 TIP3 H2 HT 0.417000 1.0080 0 + 1711 WT1 167 TIP3 OH2 OT -0.834000 15.9994 0 + 1712 WT1 167 TIP3 H1 HT 0.417000 1.0080 0 + 1713 WT1 167 TIP3 H2 HT 0.417000 1.0080 0 + 1714 WT1 168 TIP3 OH2 OT -0.834000 15.9994 0 + 1715 WT1 168 TIP3 H1 HT 0.417000 1.0080 0 + 1716 WT1 168 TIP3 H2 HT 0.417000 1.0080 0 + 1717 WT1 169 TIP3 OH2 OT -0.834000 15.9994 0 + 1718 WT1 169 TIP3 H1 HT 0.417000 1.0080 0 + 1719 WT1 169 TIP3 H2 HT 0.417000 1.0080 0 + 1720 WT1 170 TIP3 OH2 OT -0.834000 15.9994 0 + 1721 WT1 170 TIP3 H1 HT 0.417000 1.0080 0 + 1722 WT1 170 TIP3 H2 HT 0.417000 1.0080 0 + 1723 WT1 171 TIP3 OH2 OT -0.834000 15.9994 0 + 1724 WT1 171 TIP3 H1 HT 0.417000 1.0080 0 + 1725 WT1 171 TIP3 H2 HT 0.417000 1.0080 0 + 1726 WT1 172 TIP3 OH2 OT -0.834000 15.9994 0 + 1727 WT1 172 TIP3 H1 HT 0.417000 1.0080 0 + 1728 WT1 172 TIP3 H2 HT 0.417000 1.0080 0 + 1729 WT1 173 TIP3 OH2 OT -0.834000 15.9994 0 + 1730 WT1 173 TIP3 H1 HT 0.417000 1.0080 0 + 1731 WT1 173 TIP3 H2 HT 0.417000 1.0080 0 + 1732 WT1 174 TIP3 OH2 OT -0.834000 15.9994 0 + 1733 WT1 174 TIP3 H1 HT 0.417000 1.0080 0 + 1734 WT1 174 TIP3 H2 HT 0.417000 1.0080 0 + 1735 WT1 176 TIP3 OH2 OT -0.834000 15.9994 0 + 1736 WT1 176 TIP3 H1 HT 0.417000 1.0080 0 + 1737 WT1 176 TIP3 H2 HT 0.417000 1.0080 0 + 1738 WT1 177 TIP3 OH2 OT -0.834000 15.9994 0 + 1739 WT1 177 TIP3 H1 HT 0.417000 1.0080 0 + 1740 WT1 177 TIP3 H2 HT 0.417000 1.0080 0 + 1741 WT1 178 TIP3 OH2 OT -0.834000 15.9994 0 + 1742 WT1 178 TIP3 H1 HT 0.417000 1.0080 0 + 1743 WT1 178 TIP3 H2 HT 0.417000 1.0080 0 + 1744 WT1 179 TIP3 OH2 OT -0.834000 15.9994 0 + 1745 WT1 179 TIP3 H1 HT 0.417000 1.0080 0 + 1746 WT1 179 TIP3 H2 HT 0.417000 1.0080 0 + 1747 WT1 180 TIP3 OH2 OT -0.834000 15.9994 0 + 1748 WT1 180 TIP3 H1 HT 0.417000 1.0080 0 + 1749 WT1 180 TIP3 H2 HT 0.417000 1.0080 0 + 1750 WT1 181 TIP3 OH2 OT -0.834000 15.9994 0 + 1751 WT1 181 TIP3 H1 HT 0.417000 1.0080 0 + 1752 WT1 181 TIP3 H2 HT 0.417000 1.0080 0 + 1753 WT1 182 TIP3 OH2 OT -0.834000 15.9994 0 + 1754 WT1 182 TIP3 H1 HT 0.417000 1.0080 0 + 1755 WT1 182 TIP3 H2 HT 0.417000 1.0080 0 + 1756 WT1 183 TIP3 OH2 OT -0.834000 15.9994 0 + 1757 WT1 183 TIP3 H1 HT 0.417000 1.0080 0 + 1758 WT1 183 TIP3 H2 HT 0.417000 1.0080 0 + 1759 WT1 184 TIP3 OH2 OT -0.834000 15.9994 0 + 1760 WT1 184 TIP3 H1 HT 0.417000 1.0080 0 + 1761 WT1 184 TIP3 H2 HT 0.417000 1.0080 0 + 1762 WT1 185 TIP3 OH2 OT -0.834000 15.9994 0 + 1763 WT1 185 TIP3 H1 HT 0.417000 1.0080 0 + 1764 WT1 185 TIP3 H2 HT 0.417000 1.0080 0 + 1765 WT1 186 TIP3 OH2 OT -0.834000 15.9994 0 + 1766 WT1 186 TIP3 H1 HT 0.417000 1.0080 0 + 1767 WT1 186 TIP3 H2 HT 0.417000 1.0080 0 + 1768 WT1 187 TIP3 OH2 OT -0.834000 15.9994 0 + 1769 WT1 187 TIP3 H1 HT 0.417000 1.0080 0 + 1770 WT1 187 TIP3 H2 HT 0.417000 1.0080 0 + 1771 WT1 188 TIP3 OH2 OT -0.834000 15.9994 0 + 1772 WT1 188 TIP3 H1 HT 0.417000 1.0080 0 + 1773 WT1 188 TIP3 H2 HT 0.417000 1.0080 0 + 1774 WT1 190 TIP3 OH2 OT -0.834000 15.9994 0 + 1775 WT1 190 TIP3 H1 HT 0.417000 1.0080 0 + 1776 WT1 190 TIP3 H2 HT 0.417000 1.0080 0 + 1777 WT1 191 TIP3 OH2 OT -0.834000 15.9994 0 + 1778 WT1 191 TIP3 H1 HT 0.417000 1.0080 0 + 1779 WT1 191 TIP3 H2 HT 0.417000 1.0080 0 + 1780 WT1 192 TIP3 OH2 OT -0.834000 15.9994 0 + 1781 WT1 192 TIP3 H1 HT 0.417000 1.0080 0 + 1782 WT1 192 TIP3 H2 HT 0.417000 1.0080 0 + 1783 WT1 193 TIP3 OH2 OT -0.834000 15.9994 0 + 1784 WT1 193 TIP3 H1 HT 0.417000 1.0080 0 + 1785 WT1 193 TIP3 H2 HT 0.417000 1.0080 0 + 1786 WT1 195 TIP3 OH2 OT -0.834000 15.9994 0 + 1787 WT1 195 TIP3 H1 HT 0.417000 1.0080 0 + 1788 WT1 195 TIP3 H2 HT 0.417000 1.0080 0 + 1789 WT1 196 TIP3 OH2 OT -0.834000 15.9994 0 + 1790 WT1 196 TIP3 H1 HT 0.417000 1.0080 0 + 1791 WT1 196 TIP3 H2 HT 0.417000 1.0080 0 + 1792 WT1 197 TIP3 OH2 OT -0.834000 15.9994 0 + 1793 WT1 197 TIP3 H1 HT 0.417000 1.0080 0 + 1794 WT1 197 TIP3 H2 HT 0.417000 1.0080 0 + 1795 WT1 198 TIP3 OH2 OT -0.834000 15.9994 0 + 1796 WT1 198 TIP3 H1 HT 0.417000 1.0080 0 + 1797 WT1 198 TIP3 H2 HT 0.417000 1.0080 0 + 1798 WT1 199 TIP3 OH2 OT -0.834000 15.9994 0 + 1799 WT1 199 TIP3 H1 HT 0.417000 1.0080 0 + 1800 WT1 199 TIP3 H2 HT 0.417000 1.0080 0 + 1801 WT1 200 TIP3 OH2 OT -0.834000 15.9994 0 + 1802 WT1 200 TIP3 H1 HT 0.417000 1.0080 0 + 1803 WT1 200 TIP3 H2 HT 0.417000 1.0080 0 + 1804 WT1 201 TIP3 OH2 OT -0.834000 15.9994 0 + 1805 WT1 201 TIP3 H1 HT 0.417000 1.0080 0 + 1806 WT1 201 TIP3 H2 HT 0.417000 1.0080 0 + 1807 WT1 202 TIP3 OH2 OT -0.834000 15.9994 0 + 1808 WT1 202 TIP3 H1 HT 0.417000 1.0080 0 + 1809 WT1 202 TIP3 H2 HT 0.417000 1.0080 0 + 1810 WT1 203 TIP3 OH2 OT -0.834000 15.9994 0 + 1811 WT1 203 TIP3 H1 HT 0.417000 1.0080 0 + 1812 WT1 203 TIP3 H2 HT 0.417000 1.0080 0 + 1813 WT1 204 TIP3 OH2 OT -0.834000 15.9994 0 + 1814 WT1 204 TIP3 H1 HT 0.417000 1.0080 0 + 1815 WT1 204 TIP3 H2 HT 0.417000 1.0080 0 + 1816 WT1 205 TIP3 OH2 OT -0.834000 15.9994 0 + 1817 WT1 205 TIP3 H1 HT 0.417000 1.0080 0 + 1818 WT1 205 TIP3 H2 HT 0.417000 1.0080 0 + 1819 WT1 206 TIP3 OH2 OT -0.834000 15.9994 0 + 1820 WT1 206 TIP3 H1 HT 0.417000 1.0080 0 + 1821 WT1 206 TIP3 H2 HT 0.417000 1.0080 0 + 1822 WT1 207 TIP3 OH2 OT -0.834000 15.9994 0 + 1823 WT1 207 TIP3 H1 HT 0.417000 1.0080 0 + 1824 WT1 207 TIP3 H2 HT 0.417000 1.0080 0 + 1825 WT1 208 TIP3 OH2 OT -0.834000 15.9994 0 + 1826 WT1 208 TIP3 H1 HT 0.417000 1.0080 0 + 1827 WT1 208 TIP3 H2 HT 0.417000 1.0080 0 + 1828 WT1 209 TIP3 OH2 OT -0.834000 15.9994 0 + 1829 WT1 209 TIP3 H1 HT 0.417000 1.0080 0 + 1830 WT1 209 TIP3 H2 HT 0.417000 1.0080 0 + 1831 WT1 211 TIP3 OH2 OT -0.834000 15.9994 0 + 1832 WT1 211 TIP3 H1 HT 0.417000 1.0080 0 + 1833 WT1 211 TIP3 H2 HT 0.417000 1.0080 0 + 1834 WT1 212 TIP3 OH2 OT -0.834000 15.9994 0 + 1835 WT1 212 TIP3 H1 HT 0.417000 1.0080 0 + 1836 WT1 212 TIP3 H2 HT 0.417000 1.0080 0 + 1837 WT1 213 TIP3 OH2 OT -0.834000 15.9994 0 + 1838 WT1 213 TIP3 H1 HT 0.417000 1.0080 0 + 1839 WT1 213 TIP3 H2 HT 0.417000 1.0080 0 + 1840 WT1 214 TIP3 OH2 OT -0.834000 15.9994 0 + 1841 WT1 214 TIP3 H1 HT 0.417000 1.0080 0 + 1842 WT1 214 TIP3 H2 HT 0.417000 1.0080 0 + 1843 WT1 215 TIP3 OH2 OT -0.834000 15.9994 0 + 1844 WT1 215 TIP3 H1 HT 0.417000 1.0080 0 + 1845 WT1 215 TIP3 H2 HT 0.417000 1.0080 0 + 1846 WT1 217 TIP3 OH2 OT -0.834000 15.9994 0 + 1847 WT1 217 TIP3 H1 HT 0.417000 1.0080 0 + 1848 WT1 217 TIP3 H2 HT 0.417000 1.0080 0 + 1849 WT1 218 TIP3 OH2 OT -0.834000 15.9994 0 + 1850 WT1 218 TIP3 H1 HT 0.417000 1.0080 0 + 1851 WT1 218 TIP3 H2 HT 0.417000 1.0080 0 + 1852 WT1 219 TIP3 OH2 OT -0.834000 15.9994 0 + 1853 WT1 219 TIP3 H1 HT 0.417000 1.0080 0 + 1854 WT1 219 TIP3 H2 HT 0.417000 1.0080 0 + 1855 WT1 220 TIP3 OH2 OT -0.834000 15.9994 0 + 1856 WT1 220 TIP3 H1 HT 0.417000 1.0080 0 + 1857 WT1 220 TIP3 H2 HT 0.417000 1.0080 0 + 1858 WT1 221 TIP3 OH2 OT -0.834000 15.9994 0 + 1859 WT1 221 TIP3 H1 HT 0.417000 1.0080 0 + 1860 WT1 221 TIP3 H2 HT 0.417000 1.0080 0 + 1861 WT1 222 TIP3 OH2 OT -0.834000 15.9994 0 + 1862 WT1 222 TIP3 H1 HT 0.417000 1.0080 0 + 1863 WT1 222 TIP3 H2 HT 0.417000 1.0080 0 + 1864 WT1 223 TIP3 OH2 OT -0.834000 15.9994 0 + 1865 WT1 223 TIP3 H1 HT 0.417000 1.0080 0 + 1866 WT1 223 TIP3 H2 HT 0.417000 1.0080 0 + 1867 WT1 224 TIP3 OH2 OT -0.834000 15.9994 0 + 1868 WT1 224 TIP3 H1 HT 0.417000 1.0080 0 + 1869 WT1 224 TIP3 H2 HT 0.417000 1.0080 0 + 1870 WT1 225 TIP3 OH2 OT -0.834000 15.9994 0 + 1871 WT1 225 TIP3 H1 HT 0.417000 1.0080 0 + 1872 WT1 225 TIP3 H2 HT 0.417000 1.0080 0 + 1873 WT1 226 TIP3 OH2 OT -0.834000 15.9994 0 + 1874 WT1 226 TIP3 H1 HT 0.417000 1.0080 0 + 1875 WT1 226 TIP3 H2 HT 0.417000 1.0080 0 + 1876 WT1 227 TIP3 OH2 OT -0.834000 15.9994 0 + 1877 WT1 227 TIP3 H1 HT 0.417000 1.0080 0 + 1878 WT1 227 TIP3 H2 HT 0.417000 1.0080 0 + 1879 WT1 228 TIP3 OH2 OT -0.834000 15.9994 0 + 1880 WT1 228 TIP3 H1 HT 0.417000 1.0080 0 + 1881 WT1 228 TIP3 H2 HT 0.417000 1.0080 0 + 1882 WT1 229 TIP3 OH2 OT -0.834000 15.9994 0 + 1883 WT1 229 TIP3 H1 HT 0.417000 1.0080 0 + 1884 WT1 229 TIP3 H2 HT 0.417000 1.0080 0 + 1885 WT1 230 TIP3 OH2 OT -0.834000 15.9994 0 + 1886 WT1 230 TIP3 H1 HT 0.417000 1.0080 0 + 1887 WT1 230 TIP3 H2 HT 0.417000 1.0080 0 + 1888 WT1 231 TIP3 OH2 OT -0.834000 15.9994 0 + 1889 WT1 231 TIP3 H1 HT 0.417000 1.0080 0 + 1890 WT1 231 TIP3 H2 HT 0.417000 1.0080 0 + 1891 WT1 232 TIP3 OH2 OT -0.834000 15.9994 0 + 1892 WT1 232 TIP3 H1 HT 0.417000 1.0080 0 + 1893 WT1 232 TIP3 H2 HT 0.417000 1.0080 0 + 1894 WT1 233 TIP3 OH2 OT -0.834000 15.9994 0 + 1895 WT1 233 TIP3 H1 HT 0.417000 1.0080 0 + 1896 WT1 233 TIP3 H2 HT 0.417000 1.0080 0 + 1897 WT1 234 TIP3 OH2 OT -0.834000 15.9994 0 + 1898 WT1 234 TIP3 H1 HT 0.417000 1.0080 0 + 1899 WT1 234 TIP3 H2 HT 0.417000 1.0080 0 + 1900 WT1 235 TIP3 OH2 OT -0.834000 15.9994 0 + 1901 WT1 235 TIP3 H1 HT 0.417000 1.0080 0 + 1902 WT1 235 TIP3 H2 HT 0.417000 1.0080 0 + 1903 WT1 236 TIP3 OH2 OT -0.834000 15.9994 0 + 1904 WT1 236 TIP3 H1 HT 0.417000 1.0080 0 + 1905 WT1 236 TIP3 H2 HT 0.417000 1.0080 0 + 1906 WT1 237 TIP3 OH2 OT -0.834000 15.9994 0 + 1907 WT1 237 TIP3 H1 HT 0.417000 1.0080 0 + 1908 WT1 237 TIP3 H2 HT 0.417000 1.0080 0 + 1909 WT1 238 TIP3 OH2 OT -0.834000 15.9994 0 + 1910 WT1 238 TIP3 H1 HT 0.417000 1.0080 0 + 1911 WT1 238 TIP3 H2 HT 0.417000 1.0080 0 + 1912 WT1 239 TIP3 OH2 OT -0.834000 15.9994 0 + 1913 WT1 239 TIP3 H1 HT 0.417000 1.0080 0 + 1914 WT1 239 TIP3 H2 HT 0.417000 1.0080 0 + 1915 WT1 240 TIP3 OH2 OT -0.834000 15.9994 0 + 1916 WT1 240 TIP3 H1 HT 0.417000 1.0080 0 + 1917 WT1 240 TIP3 H2 HT 0.417000 1.0080 0 + 1918 WT1 241 TIP3 OH2 OT -0.834000 15.9994 0 + 1919 WT1 241 TIP3 H1 HT 0.417000 1.0080 0 + 1920 WT1 241 TIP3 H2 HT 0.417000 1.0080 0 + 1921 WT1 242 TIP3 OH2 OT -0.834000 15.9994 0 + 1922 WT1 242 TIP3 H1 HT 0.417000 1.0080 0 + 1923 WT1 242 TIP3 H2 HT 0.417000 1.0080 0 + 1924 WT1 243 TIP3 OH2 OT -0.834000 15.9994 0 + 1925 WT1 243 TIP3 H1 HT 0.417000 1.0080 0 + 1926 WT1 243 TIP3 H2 HT 0.417000 1.0080 0 + 1927 WT1 244 TIP3 OH2 OT -0.834000 15.9994 0 + 1928 WT1 244 TIP3 H1 HT 0.417000 1.0080 0 + 1929 WT1 244 TIP3 H2 HT 0.417000 1.0080 0 + 1930 WT1 245 TIP3 OH2 OT -0.834000 15.9994 0 + 1931 WT1 245 TIP3 H1 HT 0.417000 1.0080 0 + 1932 WT1 245 TIP3 H2 HT 0.417000 1.0080 0 + 1933 WT1 246 TIP3 OH2 OT -0.834000 15.9994 0 + 1934 WT1 246 TIP3 H1 HT 0.417000 1.0080 0 + 1935 WT1 246 TIP3 H2 HT 0.417000 1.0080 0 + 1936 WT1 247 TIP3 OH2 OT -0.834000 15.9994 0 + 1937 WT1 247 TIP3 H1 HT 0.417000 1.0080 0 + 1938 WT1 247 TIP3 H2 HT 0.417000 1.0080 0 + 1939 WT1 248 TIP3 OH2 OT -0.834000 15.9994 0 + 1940 WT1 248 TIP3 H1 HT 0.417000 1.0080 0 + 1941 WT1 248 TIP3 H2 HT 0.417000 1.0080 0 + 1942 WT1 249 TIP3 OH2 OT -0.834000 15.9994 0 + 1943 WT1 249 TIP3 H1 HT 0.417000 1.0080 0 + 1944 WT1 249 TIP3 H2 HT 0.417000 1.0080 0 + 1945 WT1 250 TIP3 OH2 OT -0.834000 15.9994 0 + 1946 WT1 250 TIP3 H1 HT 0.417000 1.0080 0 + 1947 WT1 250 TIP3 H2 HT 0.417000 1.0080 0 + 1948 WT1 251 TIP3 OH2 OT -0.834000 15.9994 0 + 1949 WT1 251 TIP3 H1 HT 0.417000 1.0080 0 + 1950 WT1 251 TIP3 H2 HT 0.417000 1.0080 0 + 1951 WT1 252 TIP3 OH2 OT -0.834000 15.9994 0 + 1952 WT1 252 TIP3 H1 HT 0.417000 1.0080 0 + 1953 WT1 252 TIP3 H2 HT 0.417000 1.0080 0 + 1954 WT1 253 TIP3 OH2 OT -0.834000 15.9994 0 + 1955 WT1 253 TIP3 H1 HT 0.417000 1.0080 0 + 1956 WT1 253 TIP3 H2 HT 0.417000 1.0080 0 + 1957 WT1 254 TIP3 OH2 OT -0.834000 15.9994 0 + 1958 WT1 254 TIP3 H1 HT 0.417000 1.0080 0 + 1959 WT1 254 TIP3 H2 HT 0.417000 1.0080 0 + 1960 WT1 255 TIP3 OH2 OT -0.834000 15.9994 0 + 1961 WT1 255 TIP3 H1 HT 0.417000 1.0080 0 + 1962 WT1 255 TIP3 H2 HT 0.417000 1.0080 0 + 1963 WT1 256 TIP3 OH2 OT -0.834000 15.9994 0 + 1964 WT1 256 TIP3 H1 HT 0.417000 1.0080 0 + 1965 WT1 256 TIP3 H2 HT 0.417000 1.0080 0 + 1966 WT1 257 TIP3 OH2 OT -0.834000 15.9994 0 + 1967 WT1 257 TIP3 H1 HT 0.417000 1.0080 0 + 1968 WT1 257 TIP3 H2 HT 0.417000 1.0080 0 + 1969 WT1 258 TIP3 OH2 OT -0.834000 15.9994 0 + 1970 WT1 258 TIP3 H1 HT 0.417000 1.0080 0 + 1971 WT1 258 TIP3 H2 HT 0.417000 1.0080 0 + 1972 WT1 259 TIP3 OH2 OT -0.834000 15.9994 0 + 1973 WT1 259 TIP3 H1 HT 0.417000 1.0080 0 + 1974 WT1 259 TIP3 H2 HT 0.417000 1.0080 0 + 1975 WT1 260 TIP3 OH2 OT -0.834000 15.9994 0 + 1976 WT1 260 TIP3 H1 HT 0.417000 1.0080 0 + 1977 WT1 260 TIP3 H2 HT 0.417000 1.0080 0 + 1978 WT1 261 TIP3 OH2 OT -0.834000 15.9994 0 + 1979 WT1 261 TIP3 H1 HT 0.417000 1.0080 0 + 1980 WT1 261 TIP3 H2 HT 0.417000 1.0080 0 + 1981 WT1 262 TIP3 OH2 OT -0.834000 15.9994 0 + 1982 WT1 262 TIP3 H1 HT 0.417000 1.0080 0 + 1983 WT1 262 TIP3 H2 HT 0.417000 1.0080 0 + 1984 WT1 263 TIP3 OH2 OT -0.834000 15.9994 0 + 1985 WT1 263 TIP3 H1 HT 0.417000 1.0080 0 + 1986 WT1 263 TIP3 H2 HT 0.417000 1.0080 0 + 1987 WT1 264 TIP3 OH2 OT -0.834000 15.9994 0 + 1988 WT1 264 TIP3 H1 HT 0.417000 1.0080 0 + 1989 WT1 264 TIP3 H2 HT 0.417000 1.0080 0 + 1990 WT1 265 TIP3 OH2 OT -0.834000 15.9994 0 + 1991 WT1 265 TIP3 H1 HT 0.417000 1.0080 0 + 1992 WT1 265 TIP3 H2 HT 0.417000 1.0080 0 + 1993 WT1 266 TIP3 OH2 OT -0.834000 15.9994 0 + 1994 WT1 266 TIP3 H1 HT 0.417000 1.0080 0 + 1995 WT1 266 TIP3 H2 HT 0.417000 1.0080 0 + 1996 WT1 267 TIP3 OH2 OT -0.834000 15.9994 0 + 1997 WT1 267 TIP3 H1 HT 0.417000 1.0080 0 + 1998 WT1 267 TIP3 H2 HT 0.417000 1.0080 0 + 1999 WT1 268 TIP3 OH2 OT -0.834000 15.9994 0 + 2000 WT1 268 TIP3 H1 HT 0.417000 1.0080 0 + 2001 WT1 268 TIP3 H2 HT 0.417000 1.0080 0 + 2002 WT1 269 TIP3 OH2 OT -0.834000 15.9994 0 + 2003 WT1 269 TIP3 H1 HT 0.417000 1.0080 0 + 2004 WT1 269 TIP3 H2 HT 0.417000 1.0080 0 + 2005 WT1 270 TIP3 OH2 OT -0.834000 15.9994 0 + 2006 WT1 270 TIP3 H1 HT 0.417000 1.0080 0 + 2007 WT1 270 TIP3 H2 HT 0.417000 1.0080 0 + 2008 WT1 271 TIP3 OH2 OT -0.834000 15.9994 0 + 2009 WT1 271 TIP3 H1 HT 0.417000 1.0080 0 + 2010 WT1 271 TIP3 H2 HT 0.417000 1.0080 0 + 2011 WT1 272 TIP3 OH2 OT -0.834000 15.9994 0 + 2012 WT1 272 TIP3 H1 HT 0.417000 1.0080 0 + 2013 WT1 272 TIP3 H2 HT 0.417000 1.0080 0 + 2014 WT1 273 TIP3 OH2 OT -0.834000 15.9994 0 + 2015 WT1 273 TIP3 H1 HT 0.417000 1.0080 0 + 2016 WT1 273 TIP3 H2 HT 0.417000 1.0080 0 + 2017 WT1 274 TIP3 OH2 OT -0.834000 15.9994 0 + 2018 WT1 274 TIP3 H1 HT 0.417000 1.0080 0 + 2019 WT1 274 TIP3 H2 HT 0.417000 1.0080 0 + 2020 WT1 275 TIP3 OH2 OT -0.834000 15.9994 0 + 2021 WT1 275 TIP3 H1 HT 0.417000 1.0080 0 + 2022 WT1 275 TIP3 H2 HT 0.417000 1.0080 0 + 2023 WT1 276 TIP3 OH2 OT -0.834000 15.9994 0 + 2024 WT1 276 TIP3 H1 HT 0.417000 1.0080 0 + 2025 WT1 276 TIP3 H2 HT 0.417000 1.0080 0 + 2026 WT1 277 TIP3 OH2 OT -0.834000 15.9994 0 + 2027 WT1 277 TIP3 H1 HT 0.417000 1.0080 0 + 2028 WT1 277 TIP3 H2 HT 0.417000 1.0080 0 + 2029 WT1 278 TIP3 OH2 OT -0.834000 15.9994 0 + 2030 WT1 278 TIP3 H1 HT 0.417000 1.0080 0 + 2031 WT1 278 TIP3 H2 HT 0.417000 1.0080 0 + 2032 WT1 279 TIP3 OH2 OT -0.834000 15.9994 0 + 2033 WT1 279 TIP3 H1 HT 0.417000 1.0080 0 + 2034 WT1 279 TIP3 H2 HT 0.417000 1.0080 0 + 2035 WT1 280 TIP3 OH2 OT -0.834000 15.9994 0 + 2036 WT1 280 TIP3 H1 HT 0.417000 1.0080 0 + 2037 WT1 280 TIP3 H2 HT 0.417000 1.0080 0 + 2038 WT1 281 TIP3 OH2 OT -0.834000 15.9994 0 + 2039 WT1 281 TIP3 H1 HT 0.417000 1.0080 0 + 2040 WT1 281 TIP3 H2 HT 0.417000 1.0080 0 + 2041 WT1 282 TIP3 OH2 OT -0.834000 15.9994 0 + 2042 WT1 282 TIP3 H1 HT 0.417000 1.0080 0 + 2043 WT1 282 TIP3 H2 HT 0.417000 1.0080 0 + 2044 WT1 283 TIP3 OH2 OT -0.834000 15.9994 0 + 2045 WT1 283 TIP3 H1 HT 0.417000 1.0080 0 + 2046 WT1 283 TIP3 H2 HT 0.417000 1.0080 0 + 2047 WT1 284 TIP3 OH2 OT -0.834000 15.9994 0 + 2048 WT1 284 TIP3 H1 HT 0.417000 1.0080 0 + 2049 WT1 284 TIP3 H2 HT 0.417000 1.0080 0 + 2050 WT1 285 TIP3 OH2 OT -0.834000 15.9994 0 + 2051 WT1 285 TIP3 H1 HT 0.417000 1.0080 0 + 2052 WT1 285 TIP3 H2 HT 0.417000 1.0080 0 + 2053 WT1 286 TIP3 OH2 OT -0.834000 15.9994 0 + 2054 WT1 286 TIP3 H1 HT 0.417000 1.0080 0 + 2055 WT1 286 TIP3 H2 HT 0.417000 1.0080 0 + 2056 WT1 287 TIP3 OH2 OT -0.834000 15.9994 0 + 2057 WT1 287 TIP3 H1 HT 0.417000 1.0080 0 + 2058 WT1 287 TIP3 H2 HT 0.417000 1.0080 0 + 2059 WT1 288 TIP3 OH2 OT -0.834000 15.9994 0 + 2060 WT1 288 TIP3 H1 HT 0.417000 1.0080 0 + 2061 WT1 288 TIP3 H2 HT 0.417000 1.0080 0 + 2062 WT1 289 TIP3 OH2 OT -0.834000 15.9994 0 + 2063 WT1 289 TIP3 H1 HT 0.417000 1.0080 0 + 2064 WT1 289 TIP3 H2 HT 0.417000 1.0080 0 + 2065 WT1 290 TIP3 OH2 OT -0.834000 15.9994 0 + 2066 WT1 290 TIP3 H1 HT 0.417000 1.0080 0 + 2067 WT1 290 TIP3 H2 HT 0.417000 1.0080 0 + 2068 WT1 292 TIP3 OH2 OT -0.834000 15.9994 0 + 2069 WT1 292 TIP3 H1 HT 0.417000 1.0080 0 + 2070 WT1 292 TIP3 H2 HT 0.417000 1.0080 0 + 2071 WT1 293 TIP3 OH2 OT -0.834000 15.9994 0 + 2072 WT1 293 TIP3 H1 HT 0.417000 1.0080 0 + 2073 WT1 293 TIP3 H2 HT 0.417000 1.0080 0 + 2074 WT1 294 TIP3 OH2 OT -0.834000 15.9994 0 + 2075 WT1 294 TIP3 H1 HT 0.417000 1.0080 0 + 2076 WT1 294 TIP3 H2 HT 0.417000 1.0080 0 + 2077 WT1 295 TIP3 OH2 OT -0.834000 15.9994 0 + 2078 WT1 295 TIP3 H1 HT 0.417000 1.0080 0 + 2079 WT1 295 TIP3 H2 HT 0.417000 1.0080 0 + 2080 WT1 296 TIP3 OH2 OT -0.834000 15.9994 0 + 2081 WT1 296 TIP3 H1 HT 0.417000 1.0080 0 + 2082 WT1 296 TIP3 H2 HT 0.417000 1.0080 0 + 2083 WT1 297 TIP3 OH2 OT -0.834000 15.9994 0 + 2084 WT1 297 TIP3 H1 HT 0.417000 1.0080 0 + 2085 WT1 297 TIP3 H2 HT 0.417000 1.0080 0 + 2086 WT1 298 TIP3 OH2 OT -0.834000 15.9994 0 + 2087 WT1 298 TIP3 H1 HT 0.417000 1.0080 0 + 2088 WT1 298 TIP3 H2 HT 0.417000 1.0080 0 + 2089 WT1 299 TIP3 OH2 OT -0.834000 15.9994 0 + 2090 WT1 299 TIP3 H1 HT 0.417000 1.0080 0 + 2091 WT1 299 TIP3 H2 HT 0.417000 1.0080 0 + 2092 WT1 300 TIP3 OH2 OT -0.834000 15.9994 0 + 2093 WT1 300 TIP3 H1 HT 0.417000 1.0080 0 + 2094 WT1 300 TIP3 H2 HT 0.417000 1.0080 0 + 2095 WT1 301 TIP3 OH2 OT -0.834000 15.9994 0 + 2096 WT1 301 TIP3 H1 HT 0.417000 1.0080 0 + 2097 WT1 301 TIP3 H2 HT 0.417000 1.0080 0 + 2098 WT1 302 TIP3 OH2 OT -0.834000 15.9994 0 + 2099 WT1 302 TIP3 H1 HT 0.417000 1.0080 0 + 2100 WT1 302 TIP3 H2 HT 0.417000 1.0080 0 + 2101 WT1 303 TIP3 OH2 OT -0.834000 15.9994 0 + 2102 WT1 303 TIP3 H1 HT 0.417000 1.0080 0 + 2103 WT1 303 TIP3 H2 HT 0.417000 1.0080 0 + 2104 WT1 304 TIP3 OH2 OT -0.834000 15.9994 0 + 2105 WT1 304 TIP3 H1 HT 0.417000 1.0080 0 + 2106 WT1 304 TIP3 H2 HT 0.417000 1.0080 0 + 2107 WT1 305 TIP3 OH2 OT -0.834000 15.9994 0 + 2108 WT1 305 TIP3 H1 HT 0.417000 1.0080 0 + 2109 WT1 305 TIP3 H2 HT 0.417000 1.0080 0 + 2110 WT1 306 TIP3 OH2 OT -0.834000 15.9994 0 + 2111 WT1 306 TIP3 H1 HT 0.417000 1.0080 0 + 2112 WT1 306 TIP3 H2 HT 0.417000 1.0080 0 + 2113 WT1 307 TIP3 OH2 OT -0.834000 15.9994 0 + 2114 WT1 307 TIP3 H1 HT 0.417000 1.0080 0 + 2115 WT1 307 TIP3 H2 HT 0.417000 1.0080 0 + 2116 WT1 308 TIP3 OH2 OT -0.834000 15.9994 0 + 2117 WT1 308 TIP3 H1 HT 0.417000 1.0080 0 + 2118 WT1 308 TIP3 H2 HT 0.417000 1.0080 0 + 2119 WT1 309 TIP3 OH2 OT -0.834000 15.9994 0 + 2120 WT1 309 TIP3 H1 HT 0.417000 1.0080 0 + 2121 WT1 309 TIP3 H2 HT 0.417000 1.0080 0 + 2122 WT1 310 TIP3 OH2 OT -0.834000 15.9994 0 + 2123 WT1 310 TIP3 H1 HT 0.417000 1.0080 0 + 2124 WT1 310 TIP3 H2 HT 0.417000 1.0080 0 + 2125 WT1 311 TIP3 OH2 OT -0.834000 15.9994 0 + 2126 WT1 311 TIP3 H1 HT 0.417000 1.0080 0 + 2127 WT1 311 TIP3 H2 HT 0.417000 1.0080 0 + 2128 WT1 312 TIP3 OH2 OT -0.834000 15.9994 0 + 2129 WT1 312 TIP3 H1 HT 0.417000 1.0080 0 + 2130 WT1 312 TIP3 H2 HT 0.417000 1.0080 0 + 2131 WT1 313 TIP3 OH2 OT -0.834000 15.9994 0 + 2132 WT1 313 TIP3 H1 HT 0.417000 1.0080 0 + 2133 WT1 313 TIP3 H2 HT 0.417000 1.0080 0 + 2134 WT1 314 TIP3 OH2 OT -0.834000 15.9994 0 + 2135 WT1 314 TIP3 H1 HT 0.417000 1.0080 0 + 2136 WT1 314 TIP3 H2 HT 0.417000 1.0080 0 + 2137 WT1 316 TIP3 OH2 OT -0.834000 15.9994 0 + 2138 WT1 316 TIP3 H1 HT 0.417000 1.0080 0 + 2139 WT1 316 TIP3 H2 HT 0.417000 1.0080 0 + 2140 WT1 317 TIP3 OH2 OT -0.834000 15.9994 0 + 2141 WT1 317 TIP3 H1 HT 0.417000 1.0080 0 + 2142 WT1 317 TIP3 H2 HT 0.417000 1.0080 0 + 2143 WT1 318 TIP3 OH2 OT -0.834000 15.9994 0 + 2144 WT1 318 TIP3 H1 HT 0.417000 1.0080 0 + 2145 WT1 318 TIP3 H2 HT 0.417000 1.0080 0 + 2146 WT1 319 TIP3 OH2 OT -0.834000 15.9994 0 + 2147 WT1 319 TIP3 H1 HT 0.417000 1.0080 0 + 2148 WT1 319 TIP3 H2 HT 0.417000 1.0080 0 + 2149 WT1 320 TIP3 OH2 OT -0.834000 15.9994 0 + 2150 WT1 320 TIP3 H1 HT 0.417000 1.0080 0 + 2151 WT1 320 TIP3 H2 HT 0.417000 1.0080 0 + 2152 WT1 321 TIP3 OH2 OT -0.834000 15.9994 0 + 2153 WT1 321 TIP3 H1 HT 0.417000 1.0080 0 + 2154 WT1 321 TIP3 H2 HT 0.417000 1.0080 0 + 2155 WT1 322 TIP3 OH2 OT -0.834000 15.9994 0 + 2156 WT1 322 TIP3 H1 HT 0.417000 1.0080 0 + 2157 WT1 322 TIP3 H2 HT 0.417000 1.0080 0 + 2158 WT1 324 TIP3 OH2 OT -0.834000 15.9994 0 + 2159 WT1 324 TIP3 H1 HT 0.417000 1.0080 0 + 2160 WT1 324 TIP3 H2 HT 0.417000 1.0080 0 + 2161 WT1 325 TIP3 OH2 OT -0.834000 15.9994 0 + 2162 WT1 325 TIP3 H1 HT 0.417000 1.0080 0 + 2163 WT1 325 TIP3 H2 HT 0.417000 1.0080 0 + 2164 WT1 326 TIP3 OH2 OT -0.834000 15.9994 0 + 2165 WT1 326 TIP3 H1 HT 0.417000 1.0080 0 + 2166 WT1 326 TIP3 H2 HT 0.417000 1.0080 0 + 2167 WT1 327 TIP3 OH2 OT -0.834000 15.9994 0 + 2168 WT1 327 TIP3 H1 HT 0.417000 1.0080 0 + 2169 WT1 327 TIP3 H2 HT 0.417000 1.0080 0 + 2170 WT1 328 TIP3 OH2 OT -0.834000 15.9994 0 + 2171 WT1 328 TIP3 H1 HT 0.417000 1.0080 0 + 2172 WT1 328 TIP3 H2 HT 0.417000 1.0080 0 + 2173 WT1 329 TIP3 OH2 OT -0.834000 15.9994 0 + 2174 WT1 329 TIP3 H1 HT 0.417000 1.0080 0 + 2175 WT1 329 TIP3 H2 HT 0.417000 1.0080 0 + 2176 WT1 330 TIP3 OH2 OT -0.834000 15.9994 0 + 2177 WT1 330 TIP3 H1 HT 0.417000 1.0080 0 + 2178 WT1 330 TIP3 H2 HT 0.417000 1.0080 0 + 2179 WT1 332 TIP3 OH2 OT -0.834000 15.9994 0 + 2180 WT1 332 TIP3 H1 HT 0.417000 1.0080 0 + 2181 WT1 332 TIP3 H2 HT 0.417000 1.0080 0 + 2182 WT1 333 TIP3 OH2 OT -0.834000 15.9994 0 + 2183 WT1 333 TIP3 H1 HT 0.417000 1.0080 0 + 2184 WT1 333 TIP3 H2 HT 0.417000 1.0080 0 + 2185 WT1 334 TIP3 OH2 OT -0.834000 15.9994 0 + 2186 WT1 334 TIP3 H1 HT 0.417000 1.0080 0 + 2187 WT1 334 TIP3 H2 HT 0.417000 1.0080 0 + 2188 WT1 335 TIP3 OH2 OT -0.834000 15.9994 0 + 2189 WT1 335 TIP3 H1 HT 0.417000 1.0080 0 + 2190 WT1 335 TIP3 H2 HT 0.417000 1.0080 0 + 2191 WT1 336 TIP3 OH2 OT -0.834000 15.9994 0 + 2192 WT1 336 TIP3 H1 HT 0.417000 1.0080 0 + 2193 WT1 336 TIP3 H2 HT 0.417000 1.0080 0 + 2194 WT1 337 TIP3 OH2 OT -0.834000 15.9994 0 + 2195 WT1 337 TIP3 H1 HT 0.417000 1.0080 0 + 2196 WT1 337 TIP3 H2 HT 0.417000 1.0080 0 + 2197 WT1 338 TIP3 OH2 OT -0.834000 15.9994 0 + 2198 WT1 338 TIP3 H1 HT 0.417000 1.0080 0 + 2199 WT1 338 TIP3 H2 HT 0.417000 1.0080 0 + 2200 WT1 340 TIP3 OH2 OT -0.834000 15.9994 0 + 2201 WT1 340 TIP3 H1 HT 0.417000 1.0080 0 + 2202 WT1 340 TIP3 H2 HT 0.417000 1.0080 0 + 2203 WT1 341 TIP3 OH2 OT -0.834000 15.9994 0 + 2204 WT1 341 TIP3 H1 HT 0.417000 1.0080 0 + 2205 WT1 341 TIP3 H2 HT 0.417000 1.0080 0 + 2206 WT1 342 TIP3 OH2 OT -0.834000 15.9994 0 + 2207 WT1 342 TIP3 H1 HT 0.417000 1.0080 0 + 2208 WT1 342 TIP3 H2 HT 0.417000 1.0080 0 + 2209 WT1 343 TIP3 OH2 OT -0.834000 15.9994 0 + 2210 WT1 343 TIP3 H1 HT 0.417000 1.0080 0 + 2211 WT1 343 TIP3 H2 HT 0.417000 1.0080 0 + 2212 WT1 344 TIP3 OH2 OT -0.834000 15.9994 0 + 2213 WT1 344 TIP3 H1 HT 0.417000 1.0080 0 + 2214 WT1 344 TIP3 H2 HT 0.417000 1.0080 0 + 2215 WT1 345 TIP3 OH2 OT -0.834000 15.9994 0 + 2216 WT1 345 TIP3 H1 HT 0.417000 1.0080 0 + 2217 WT1 345 TIP3 H2 HT 0.417000 1.0080 0 + 2218 WT1 346 TIP3 OH2 OT -0.834000 15.9994 0 + 2219 WT1 346 TIP3 H1 HT 0.417000 1.0080 0 + 2220 WT1 346 TIP3 H2 HT 0.417000 1.0080 0 + 2221 WT1 347 TIP3 OH2 OT -0.834000 15.9994 0 + 2222 WT1 347 TIP3 H1 HT 0.417000 1.0080 0 + 2223 WT1 347 TIP3 H2 HT 0.417000 1.0080 0 + 2224 WT1 348 TIP3 OH2 OT -0.834000 15.9994 0 + 2225 WT1 348 TIP3 H1 HT 0.417000 1.0080 0 + 2226 WT1 348 TIP3 H2 HT 0.417000 1.0080 0 + 2227 WT1 349 TIP3 OH2 OT -0.834000 15.9994 0 + 2228 WT1 349 TIP3 H1 HT 0.417000 1.0080 0 + 2229 WT1 349 TIP3 H2 HT 0.417000 1.0080 0 + 2230 WT1 351 TIP3 OH2 OT -0.834000 15.9994 0 + 2231 WT1 351 TIP3 H1 HT 0.417000 1.0080 0 + 2232 WT1 351 TIP3 H2 HT 0.417000 1.0080 0 + 2233 WT1 352 TIP3 OH2 OT -0.834000 15.9994 0 + 2234 WT1 352 TIP3 H1 HT 0.417000 1.0080 0 + 2235 WT1 352 TIP3 H2 HT 0.417000 1.0080 0 + 2236 WT1 353 TIP3 OH2 OT -0.834000 15.9994 0 + 2237 WT1 353 TIP3 H1 HT 0.417000 1.0080 0 + 2238 WT1 353 TIP3 H2 HT 0.417000 1.0080 0 + 2239 WT1 354 TIP3 OH2 OT -0.834000 15.9994 0 + 2240 WT1 354 TIP3 H1 HT 0.417000 1.0080 0 + 2241 WT1 354 TIP3 H2 HT 0.417000 1.0080 0 + 2242 WT1 355 TIP3 OH2 OT -0.834000 15.9994 0 + 2243 WT1 355 TIP3 H1 HT 0.417000 1.0080 0 + 2244 WT1 355 TIP3 H2 HT 0.417000 1.0080 0 + 2245 WT1 356 TIP3 OH2 OT -0.834000 15.9994 0 + 2246 WT1 356 TIP3 H1 HT 0.417000 1.0080 0 + 2247 WT1 356 TIP3 H2 HT 0.417000 1.0080 0 + 2248 WT1 357 TIP3 OH2 OT -0.834000 15.9994 0 + 2249 WT1 357 TIP3 H1 HT 0.417000 1.0080 0 + 2250 WT1 357 TIP3 H2 HT 0.417000 1.0080 0 + 2251 WT1 358 TIP3 OH2 OT -0.834000 15.9994 0 + 2252 WT1 358 TIP3 H1 HT 0.417000 1.0080 0 + 2253 WT1 358 TIP3 H2 HT 0.417000 1.0080 0 + 2254 WT1 359 TIP3 OH2 OT -0.834000 15.9994 0 + 2255 WT1 359 TIP3 H1 HT 0.417000 1.0080 0 + 2256 WT1 359 TIP3 H2 HT 0.417000 1.0080 0 + 2257 WT1 360 TIP3 OH2 OT -0.834000 15.9994 0 + 2258 WT1 360 TIP3 H1 HT 0.417000 1.0080 0 + 2259 WT1 360 TIP3 H2 HT 0.417000 1.0080 0 + 2260 WT1 361 TIP3 OH2 OT -0.834000 15.9994 0 + 2261 WT1 361 TIP3 H1 HT 0.417000 1.0080 0 + 2262 WT1 361 TIP3 H2 HT 0.417000 1.0080 0 + 2263 WT1 362 TIP3 OH2 OT -0.834000 15.9994 0 + 2264 WT1 362 TIP3 H1 HT 0.417000 1.0080 0 + 2265 WT1 362 TIP3 H2 HT 0.417000 1.0080 0 + 2266 WT1 364 TIP3 OH2 OT -0.834000 15.9994 0 + 2267 WT1 364 TIP3 H1 HT 0.417000 1.0080 0 + 2268 WT1 364 TIP3 H2 HT 0.417000 1.0080 0 + 2269 WT1 365 TIP3 OH2 OT -0.834000 15.9994 0 + 2270 WT1 365 TIP3 H1 HT 0.417000 1.0080 0 + 2271 WT1 365 TIP3 H2 HT 0.417000 1.0080 0 + 2272 WT1 366 TIP3 OH2 OT -0.834000 15.9994 0 + 2273 WT1 366 TIP3 H1 HT 0.417000 1.0080 0 + 2274 WT1 366 TIP3 H2 HT 0.417000 1.0080 0 + 2275 WT1 367 TIP3 OH2 OT -0.834000 15.9994 0 + 2276 WT1 367 TIP3 H1 HT 0.417000 1.0080 0 + 2277 WT1 367 TIP3 H2 HT 0.417000 1.0080 0 + 2278 WT1 368 TIP3 OH2 OT -0.834000 15.9994 0 + 2279 WT1 368 TIP3 H1 HT 0.417000 1.0080 0 + 2280 WT1 368 TIP3 H2 HT 0.417000 1.0080 0 + 2281 WT1 369 TIP3 OH2 OT -0.834000 15.9994 0 + 2282 WT1 369 TIP3 H1 HT 0.417000 1.0080 0 + 2283 WT1 369 TIP3 H2 HT 0.417000 1.0080 0 + 2284 WT1 370 TIP3 OH2 OT -0.834000 15.9994 0 + 2285 WT1 370 TIP3 H1 HT 0.417000 1.0080 0 + 2286 WT1 370 TIP3 H2 HT 0.417000 1.0080 0 + 2287 WT1 371 TIP3 OH2 OT -0.834000 15.9994 0 + 2288 WT1 371 TIP3 H1 HT 0.417000 1.0080 0 + 2289 WT1 371 TIP3 H2 HT 0.417000 1.0080 0 + 2290 WT1 372 TIP3 OH2 OT -0.834000 15.9994 0 + 2291 WT1 372 TIP3 H1 HT 0.417000 1.0080 0 + 2292 WT1 372 TIP3 H2 HT 0.417000 1.0080 0 + 2293 WT1 373 TIP3 OH2 OT -0.834000 15.9994 0 + 2294 WT1 373 TIP3 H1 HT 0.417000 1.0080 0 + 2295 WT1 373 TIP3 H2 HT 0.417000 1.0080 0 + 2296 WT1 374 TIP3 OH2 OT -0.834000 15.9994 0 + 2297 WT1 374 TIP3 H1 HT 0.417000 1.0080 0 + 2298 WT1 374 TIP3 H2 HT 0.417000 1.0080 0 + 2299 WT1 375 TIP3 OH2 OT -0.834000 15.9994 0 + 2300 WT1 375 TIP3 H1 HT 0.417000 1.0080 0 + 2301 WT1 375 TIP3 H2 HT 0.417000 1.0080 0 + 2302 WT1 376 TIP3 OH2 OT -0.834000 15.9994 0 + 2303 WT1 376 TIP3 H1 HT 0.417000 1.0080 0 + 2304 WT1 376 TIP3 H2 HT 0.417000 1.0080 0 + 2305 WT1 377 TIP3 OH2 OT -0.834000 15.9994 0 + 2306 WT1 377 TIP3 H1 HT 0.417000 1.0080 0 + 2307 WT1 377 TIP3 H2 HT 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2352 WT1 392 TIP3 H2 HT 0.417000 1.0080 0 + 2353 WT1 393 TIP3 OH2 OT -0.834000 15.9994 0 + 2354 WT1 393 TIP3 H1 HT 0.417000 1.0080 0 + 2355 WT1 393 TIP3 H2 HT 0.417000 1.0080 0 + 2356 WT1 394 TIP3 OH2 OT -0.834000 15.9994 0 + 2357 WT1 394 TIP3 H1 HT 0.417000 1.0080 0 + 2358 WT1 394 TIP3 H2 HT 0.417000 1.0080 0 + 2359 WT1 396 TIP3 OH2 OT -0.834000 15.9994 0 + 2360 WT1 396 TIP3 H1 HT 0.417000 1.0080 0 + 2361 WT1 396 TIP3 H2 HT 0.417000 1.0080 0 + 2362 WT1 397 TIP3 OH2 OT -0.834000 15.9994 0 + 2363 WT1 397 TIP3 H1 HT 0.417000 1.0080 0 + 2364 WT1 397 TIP3 H2 HT 0.417000 1.0080 0 + 2365 WT1 399 TIP3 OH2 OT -0.834000 15.9994 0 + 2366 WT1 399 TIP3 H1 HT 0.417000 1.0080 0 + 2367 WT1 399 TIP3 H2 HT 0.417000 1.0080 0 + 2368 WT1 400 TIP3 OH2 OT -0.834000 15.9994 0 + 2369 WT1 400 TIP3 H1 HT 0.417000 1.0080 0 + 2370 WT1 400 TIP3 H2 HT 0.417000 1.0080 0 + 2371 WT1 401 TIP3 OH2 OT -0.834000 15.9994 0 + 2372 WT1 401 TIP3 H1 HT 0.417000 1.0080 0 + 2373 WT1 401 TIP3 H2 HT 0.417000 1.0080 0 + 2374 WT1 402 TIP3 OH2 OT -0.834000 15.9994 0 + 2375 WT1 402 TIP3 H1 HT 0.417000 1.0080 0 + 2376 WT1 402 TIP3 H2 HT 0.417000 1.0080 0 + 2377 WT1 403 TIP3 OH2 OT -0.834000 15.9994 0 + 2378 WT1 403 TIP3 H1 HT 0.417000 1.0080 0 + 2379 WT1 403 TIP3 H2 HT 0.417000 1.0080 0 + 2380 WT1 404 TIP3 OH2 OT -0.834000 15.9994 0 + 2381 WT1 404 TIP3 H1 HT 0.417000 1.0080 0 + 2382 WT1 404 TIP3 H2 HT 0.417000 1.0080 0 + 2383 WT1 405 TIP3 OH2 OT -0.834000 15.9994 0 + 2384 WT1 405 TIP3 H1 HT 0.417000 1.0080 0 + 2385 WT1 405 TIP3 H2 HT 0.417000 1.0080 0 + 2386 WT1 406 TIP3 OH2 OT -0.834000 15.9994 0 + 2387 WT1 406 TIP3 H1 HT 0.417000 1.0080 0 + 2388 WT1 406 TIP3 H2 HT 0.417000 1.0080 0 + 2389 WT1 407 TIP3 OH2 OT -0.834000 15.9994 0 + 2390 WT1 407 TIP3 H1 HT 0.417000 1.0080 0 + 2391 WT1 407 TIP3 H2 HT 0.417000 1.0080 0 + 2392 WT1 408 TIP3 OH2 OT -0.834000 15.9994 0 + 2393 WT1 408 TIP3 H1 HT 0.417000 1.0080 0 + 2394 WT1 408 TIP3 H2 HT 0.417000 1.0080 0 + 2395 WT1 409 TIP3 OH2 OT -0.834000 15.9994 0 + 2396 WT1 409 TIP3 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2463 WT1 433 TIP3 H2 HT 0.417000 1.0080 0 + 2464 WT1 434 TIP3 OH2 OT -0.834000 15.9994 0 + 2465 WT1 434 TIP3 H1 HT 0.417000 1.0080 0 + 2466 WT1 434 TIP3 H2 HT 0.417000 1.0080 0 + 2467 WT1 435 TIP3 OH2 OT -0.834000 15.9994 0 + 2468 WT1 435 TIP3 H1 HT 0.417000 1.0080 0 + 2469 WT1 435 TIP3 H2 HT 0.417000 1.0080 0 + 2470 WT1 436 TIP3 OH2 OT -0.834000 15.9994 0 + 2471 WT1 436 TIP3 H1 HT 0.417000 1.0080 0 + 2472 WT1 436 TIP3 H2 HT 0.417000 1.0080 0 + 2473 WT1 437 TIP3 OH2 OT -0.834000 15.9994 0 + 2474 WT1 437 TIP3 H1 HT 0.417000 1.0080 0 + 2475 WT1 437 TIP3 H2 HT 0.417000 1.0080 0 + 2476 WT1 438 TIP3 OH2 OT -0.834000 15.9994 0 + 2477 WT1 438 TIP3 H1 HT 0.417000 1.0080 0 + 2478 WT1 438 TIP3 H2 HT 0.417000 1.0080 0 + 2479 WT1 439 TIP3 OH2 OT -0.834000 15.9994 0 + 2480 WT1 439 TIP3 H1 HT 0.417000 1.0080 0 + 2481 WT1 439 TIP3 H2 HT 0.417000 1.0080 0 + 2482 WT1 440 TIP3 OH2 OT -0.834000 15.9994 0 + 2483 WT1 440 TIP3 H1 HT 0.417000 1.0080 0 + 2484 WT1 440 TIP3 H2 HT 0.417000 1.0080 0 + 2485 WT1 442 TIP3 OH2 OT -0.834000 15.9994 0 + 2486 WT1 442 TIP3 H1 HT 0.417000 1.0080 0 + 2487 WT1 442 TIP3 H2 HT 0.417000 1.0080 0 + 2488 WT1 443 TIP3 OH2 OT -0.834000 15.9994 0 + 2489 WT1 443 TIP3 H1 HT 0.417000 1.0080 0 + 2490 WT1 443 TIP3 H2 HT 0.417000 1.0080 0 + 2491 WT1 444 TIP3 OH2 OT -0.834000 15.9994 0 + 2492 WT1 444 TIP3 H1 HT 0.417000 1.0080 0 + 2493 WT1 444 TIP3 H2 HT 0.417000 1.0080 0 + 2494 WT1 446 TIP3 OH2 OT -0.834000 15.9994 0 + 2495 WT1 446 TIP3 H1 HT 0.417000 1.0080 0 + 2496 WT1 446 TIP3 H2 HT 0.417000 1.0080 0 + 2497 WT1 447 TIP3 OH2 OT -0.834000 15.9994 0 + 2498 WT1 447 TIP3 H1 HT 0.417000 1.0080 0 + 2499 WT1 447 TIP3 H2 HT 0.417000 1.0080 0 + 2500 WT1 448 TIP3 OH2 OT -0.834000 15.9994 0 + 2501 WT1 448 TIP3 H1 HT 0.417000 1.0080 0 + 2502 WT1 448 TIP3 H2 HT 0.417000 1.0080 0 + 2503 WT1 450 TIP3 OH2 OT -0.834000 15.9994 0 + 2504 WT1 450 TIP3 H1 HT 0.417000 1.0080 0 + 2505 WT1 450 TIP3 H2 HT 0.417000 1.0080 0 + 2506 WT1 451 TIP3 OH2 OT -0.834000 15.9994 0 + 2507 WT1 451 TIP3 H1 HT 0.417000 1.0080 0 + 2508 WT1 451 TIP3 H2 HT 0.417000 1.0080 0 + 2509 WT1 452 TIP3 OH2 OT -0.834000 15.9994 0 + 2510 WT1 452 TIP3 H1 HT 0.417000 1.0080 0 + 2511 WT1 452 TIP3 H2 HT 0.417000 1.0080 0 + 2512 WT1 453 TIP3 OH2 OT -0.834000 15.9994 0 + 2513 WT1 453 TIP3 H1 HT 0.417000 1.0080 0 + 2514 WT1 453 TIP3 H2 HT 0.417000 1.0080 0 + 2515 WT1 454 TIP3 OH2 OT -0.834000 15.9994 0 + 2516 WT1 454 TIP3 H1 HT 0.417000 1.0080 0 + 2517 WT1 454 TIP3 H2 HT 0.417000 1.0080 0 + 2518 WT1 455 TIP3 OH2 OT -0.834000 15.9994 0 + 2519 WT1 455 TIP3 H1 HT 0.417000 1.0080 0 + 2520 WT1 455 TIP3 H2 HT 0.417000 1.0080 0 + 2521 WT1 456 TIP3 OH2 OT -0.834000 15.9994 0 + 2522 WT1 456 TIP3 H1 HT 0.417000 1.0080 0 + 2523 WT1 456 TIP3 H2 HT 0.417000 1.0080 0 + 2524 WT1 457 TIP3 OH2 OT -0.834000 15.9994 0 + 2525 WT1 457 TIP3 H1 HT 0.417000 1.0080 0 + 2526 WT1 457 TIP3 H2 HT 0.417000 1.0080 0 + 2527 WT1 458 TIP3 OH2 OT -0.834000 15.9994 0 + 2528 WT1 458 TIP3 H1 HT 0.417000 1.0080 0 + 2529 WT1 458 TIP3 H2 HT 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15.9994 0 + 2552 WT1 466 TIP3 H1 HT 0.417000 1.0080 0 + 2553 WT1 466 TIP3 H2 HT 0.417000 1.0080 0 + 2554 WT1 467 TIP3 OH2 OT -0.834000 15.9994 0 + 2555 WT1 467 TIP3 H1 HT 0.417000 1.0080 0 + 2556 WT1 467 TIP3 H2 HT 0.417000 1.0080 0 + 2557 WT1 468 TIP3 OH2 OT -0.834000 15.9994 0 + 2558 WT1 468 TIP3 H1 HT 0.417000 1.0080 0 + 2559 WT1 468 TIP3 H2 HT 0.417000 1.0080 0 + 2560 WT1 469 TIP3 OH2 OT -0.834000 15.9994 0 + 2561 WT1 469 TIP3 H1 HT 0.417000 1.0080 0 + 2562 WT1 469 TIP3 H2 HT 0.417000 1.0080 0 + 2563 WT1 470 TIP3 OH2 OT -0.834000 15.9994 0 + 2564 WT1 470 TIP3 H1 HT 0.417000 1.0080 0 + 2565 WT1 470 TIP3 H2 HT 0.417000 1.0080 0 + 2566 WT1 471 TIP3 OH2 OT -0.834000 15.9994 0 + 2567 WT1 471 TIP3 H1 HT 0.417000 1.0080 0 + 2568 WT1 471 TIP3 H2 HT 0.417000 1.0080 0 + 2569 WT1 472 TIP3 OH2 OT -0.834000 15.9994 0 + 2570 WT1 472 TIP3 H1 HT 0.417000 1.0080 0 + 2571 WT1 472 TIP3 H2 HT 0.417000 1.0080 0 + 2572 WT1 473 TIP3 OH2 OT -0.834000 15.9994 0 + 2573 WT1 473 TIP3 H1 HT 0.417000 1.0080 0 + 2574 WT1 473 TIP3 H2 HT 0.417000 1.0080 0 + 2575 WT1 474 TIP3 OH2 OT -0.834000 15.9994 0 + 2576 WT1 474 TIP3 H1 HT 0.417000 1.0080 0 + 2577 WT1 474 TIP3 H2 HT 0.417000 1.0080 0 + 2578 WT1 475 TIP3 OH2 OT -0.834000 15.9994 0 + 2579 WT1 475 TIP3 H1 HT 0.417000 1.0080 0 + 2580 WT1 475 TIP3 H2 HT 0.417000 1.0080 0 + 2581 WT1 477 TIP3 OH2 OT -0.834000 15.9994 0 + 2582 WT1 477 TIP3 H1 HT 0.417000 1.0080 0 + 2583 WT1 477 TIP3 H2 HT 0.417000 1.0080 0 + 2584 WT1 478 TIP3 OH2 OT -0.834000 15.9994 0 + 2585 WT1 478 TIP3 H1 HT 0.417000 1.0080 0 + 2586 WT1 478 TIP3 H2 HT 0.417000 1.0080 0 + 2587 WT1 479 TIP3 OH2 OT -0.834000 15.9994 0 + 2588 WT1 479 TIP3 H1 HT 0.417000 1.0080 0 + 2589 WT1 479 TIP3 H2 HT 0.417000 1.0080 0 + 2590 WT1 480 TIP3 OH2 OT -0.834000 15.9994 0 + 2591 WT1 480 TIP3 H1 HT 0.417000 1.0080 0 + 2592 WT1 480 TIP3 H2 HT 0.417000 1.0080 0 + 2593 WT1 481 TIP3 OH2 OT -0.834000 15.9994 0 + 2594 WT1 481 TIP3 H1 HT 0.417000 1.0080 0 + 2595 WT1 481 TIP3 H2 HT 0.417000 1.0080 0 + 2596 WT1 482 TIP3 OH2 OT -0.834000 15.9994 0 + 2597 WT1 482 TIP3 H1 HT 0.417000 1.0080 0 + 2598 WT1 482 TIP3 H2 HT 0.417000 1.0080 0 + 2599 WT1 483 TIP3 OH2 OT -0.834000 15.9994 0 + 2600 WT1 483 TIP3 H1 HT 0.417000 1.0080 0 + 2601 WT1 483 TIP3 H2 HT 0.417000 1.0080 0 + 2602 WT1 484 TIP3 OH2 OT -0.834000 15.9994 0 + 2603 WT1 484 TIP3 H1 HT 0.417000 1.0080 0 + 2604 WT1 484 TIP3 H2 HT 0.417000 1.0080 0 + 2605 WT1 485 TIP3 OH2 OT -0.834000 15.9994 0 + 2606 WT1 485 TIP3 H1 HT 0.417000 1.0080 0 + 2607 WT1 485 TIP3 H2 HT 0.417000 1.0080 0 + 2608 WT1 486 TIP3 OH2 OT -0.834000 15.9994 0 + 2609 WT1 486 TIP3 H1 HT 0.417000 1.0080 0 + 2610 WT1 486 TIP3 H2 HT 0.417000 1.0080 0 + 2611 WT1 487 TIP3 OH2 OT -0.834000 15.9994 0 + 2612 WT1 487 TIP3 H1 HT 0.417000 1.0080 0 + 2613 WT1 487 TIP3 H2 HT 0.417000 1.0080 0 + 2614 WT1 488 TIP3 OH2 OT -0.834000 15.9994 0 + 2615 WT1 488 TIP3 H1 HT 0.417000 1.0080 0 + 2616 WT1 488 TIP3 H2 HT 0.417000 1.0080 0 + 2617 WT1 489 TIP3 OH2 OT -0.834000 15.9994 0 + 2618 WT1 489 TIP3 H1 HT 0.417000 1.0080 0 + 2619 WT1 489 TIP3 H2 HT 0.417000 1.0080 0 + 2620 WT1 490 TIP3 OH2 OT -0.834000 15.9994 0 + 2621 WT1 490 TIP3 H1 HT 0.417000 1.0080 0 + 2622 WT1 490 TIP3 H2 HT 0.417000 1.0080 0 + 2623 WT1 491 TIP3 OH2 OT -0.834000 15.9994 0 + 2624 WT1 491 TIP3 H1 HT 0.417000 1.0080 0 + 2625 WT1 491 TIP3 H2 HT 0.417000 1.0080 0 + 2626 WT1 492 TIP3 OH2 OT -0.834000 15.9994 0 + 2627 WT1 492 TIP3 H1 HT 0.417000 1.0080 0 + 2628 WT1 492 TIP3 H2 HT 0.417000 1.0080 0 + 2629 WT1 493 TIP3 OH2 OT -0.834000 15.9994 0 + 2630 WT1 493 TIP3 H1 HT 0.417000 1.0080 0 + 2631 WT1 493 TIP3 H2 HT 0.417000 1.0080 0 + 2632 WT1 494 TIP3 OH2 OT -0.834000 15.9994 0 + 2633 WT1 494 TIP3 H1 HT 0.417000 1.0080 0 + 2634 WT1 494 TIP3 H2 HT 0.417000 1.0080 0 + 2635 WT1 495 TIP3 OH2 OT -0.834000 15.9994 0 + 2636 WT1 495 TIP3 H1 HT 0.417000 1.0080 0 + 2637 WT1 495 TIP3 H2 HT 0.417000 1.0080 0 + 2638 WT1 496 TIP3 OH2 OT -0.834000 15.9994 0 + 2639 WT1 496 TIP3 H1 HT 0.417000 1.0080 0 + 2640 WT1 496 TIP3 H2 HT 0.417000 1.0080 0 + 2641 WT1 497 TIP3 OH2 OT -0.834000 15.9994 0 + 2642 WT1 497 TIP3 H1 HT 0.417000 1.0080 0 + 2643 WT1 497 TIP3 H2 HT 0.417000 1.0080 0 + 2644 WT1 498 TIP3 OH2 OT -0.834000 15.9994 0 + 2645 WT1 498 TIP3 H1 HT 0.417000 1.0080 0 + 2646 WT1 498 TIP3 H2 HT 0.417000 1.0080 0 + 2647 WT1 499 TIP3 OH2 OT -0.834000 15.9994 0 + 2648 WT1 499 TIP3 H1 HT 0.417000 1.0080 0 + 2649 WT1 499 TIP3 H2 HT 0.417000 1.0080 0 + 2650 WT1 500 TIP3 OH2 OT -0.834000 15.9994 0 + 2651 WT1 500 TIP3 H1 HT 0.417000 1.0080 0 + 2652 WT1 500 TIP3 H2 HT 0.417000 1.0080 0 + 2653 WT1 501 TIP3 OH2 OT -0.834000 15.9994 0 + 2654 WT1 501 TIP3 H1 HT 0.417000 1.0080 0 + 2655 WT1 501 TIP3 H2 HT 0.417000 1.0080 0 + 2656 WT1 502 TIP3 OH2 OT -0.834000 15.9994 0 + 2657 WT1 502 TIP3 H1 HT 0.417000 1.0080 0 + 2658 WT1 502 TIP3 H2 HT 0.417000 1.0080 0 + 2659 WT1 503 TIP3 OH2 OT -0.834000 15.9994 0 + 2660 WT1 503 TIP3 H1 HT 0.417000 1.0080 0 + 2661 WT1 503 TIP3 H2 HT 0.417000 1.0080 0 + 2662 WT1 504 TIP3 OH2 OT -0.834000 15.9994 0 + 2663 WT1 504 TIP3 H1 HT 0.417000 1.0080 0 + 2664 WT1 504 TIP3 H2 HT 0.417000 1.0080 0 + 2665 WT1 506 TIP3 OH2 OT -0.834000 15.9994 0 + 2666 WT1 506 TIP3 H1 HT 0.417000 1.0080 0 + 2667 WT1 506 TIP3 H2 HT 0.417000 1.0080 0 + 2668 WT1 507 TIP3 OH2 OT -0.834000 15.9994 0 + 2669 WT1 507 TIP3 H1 HT 0.417000 1.0080 0 + 2670 WT1 507 TIP3 H2 HT 0.417000 1.0080 0 + 2671 WT1 508 TIP3 OH2 OT -0.834000 15.9994 0 + 2672 WT1 508 TIP3 H1 HT 0.417000 1.0080 0 + 2673 WT1 508 TIP3 H2 HT 0.417000 1.0080 0 + 2674 WT1 509 TIP3 OH2 OT -0.834000 15.9994 0 + 2675 WT1 509 TIP3 H1 HT 0.417000 1.0080 0 + 2676 WT1 509 TIP3 H2 HT 0.417000 1.0080 0 + 2677 WT1 510 TIP3 OH2 OT -0.834000 15.9994 0 + 2678 WT1 510 TIP3 H1 HT 0.417000 1.0080 0 + 2679 WT1 510 TIP3 H2 HT 0.417000 1.0080 0 + 2680 WT1 511 TIP3 OH2 OT -0.834000 15.9994 0 + 2681 WT1 511 TIP3 H1 HT 0.417000 1.0080 0 + 2682 WT1 511 TIP3 H2 HT 0.417000 1.0080 0 + 2683 WT1 512 TIP3 OH2 OT -0.834000 15.9994 0 + 2684 WT1 512 TIP3 H1 HT 0.417000 1.0080 0 + 2685 WT1 512 TIP3 H2 HT 0.417000 1.0080 0 + 2686 WT1 513 TIP3 OH2 OT -0.834000 15.9994 0 + 2687 WT1 513 TIP3 H1 HT 0.417000 1.0080 0 + 2688 WT1 513 TIP3 H2 HT 0.417000 1.0080 0 + 2689 WT1 514 TIP3 OH2 OT -0.834000 15.9994 0 + 2690 WT1 514 TIP3 H1 HT 0.417000 1.0080 0 + 2691 WT1 514 TIP3 H2 HT 0.417000 1.0080 0 + 2692 WT1 515 TIP3 OH2 OT -0.834000 15.9994 0 + 2693 WT1 515 TIP3 H1 HT 0.417000 1.0080 0 + 2694 WT1 515 TIP3 H2 HT 0.417000 1.0080 0 + 2695 WT1 516 TIP3 OH2 OT -0.834000 15.9994 0 + 2696 WT1 516 TIP3 H1 HT 0.417000 1.0080 0 + 2697 WT1 516 TIP3 H2 HT 0.417000 1.0080 0 + 2698 WT1 517 TIP3 OH2 OT -0.834000 15.9994 0 + 2699 WT1 517 TIP3 H1 HT 0.417000 1.0080 0 + 2700 WT1 517 TIP3 H2 HT 0.417000 1.0080 0 + 2701 WT1 518 TIP3 OH2 OT -0.834000 15.9994 0 + 2702 WT1 518 TIP3 H1 HT 0.417000 1.0080 0 + 2703 WT1 518 TIP3 H2 HT 0.417000 1.0080 0 + 2704 WT1 519 TIP3 OH2 OT -0.834000 15.9994 0 + 2705 WT1 519 TIP3 H1 HT 0.417000 1.0080 0 + 2706 WT1 519 TIP3 H2 HT 0.417000 1.0080 0 + 2707 WT1 521 TIP3 OH2 OT -0.834000 15.9994 0 + 2708 WT1 521 TIP3 H1 HT 0.417000 1.0080 0 + 2709 WT1 521 TIP3 H2 HT 0.417000 1.0080 0 + 2710 WT1 522 TIP3 OH2 OT -0.834000 15.9994 0 + 2711 WT1 522 TIP3 H1 HT 0.417000 1.0080 0 + 2712 WT1 522 TIP3 H2 HT 0.417000 1.0080 0 + 2713 WT1 523 TIP3 OH2 OT -0.834000 15.9994 0 + 2714 WT1 523 TIP3 H1 HT 0.417000 1.0080 0 + 2715 WT1 523 TIP3 H2 HT 0.417000 1.0080 0 + 2716 WT1 524 TIP3 OH2 OT -0.834000 15.9994 0 + 2717 WT1 524 TIP3 H1 HT 0.417000 1.0080 0 + 2718 WT1 524 TIP3 H2 HT 0.417000 1.0080 0 + 2719 WT1 525 TIP3 OH2 OT -0.834000 15.9994 0 + 2720 WT1 525 TIP3 H1 HT 0.417000 1.0080 0 + 2721 WT1 525 TIP3 H2 HT 0.417000 1.0080 0 + 2722 WT1 526 TIP3 OH2 OT -0.834000 15.9994 0 + 2723 WT1 526 TIP3 H1 HT 0.417000 1.0080 0 + 2724 WT1 526 TIP3 H2 HT 0.417000 1.0080 0 + 2725 WT1 527 TIP3 OH2 OT -0.834000 15.9994 0 + 2726 WT1 527 TIP3 H1 HT 0.417000 1.0080 0 + 2727 WT1 527 TIP3 H2 HT 0.417000 1.0080 0 + 2728 WT1 528 TIP3 OH2 OT -0.834000 15.9994 0 + 2729 WT1 528 TIP3 H1 HT 0.417000 1.0080 0 + 2730 WT1 528 TIP3 H2 HT 0.417000 1.0080 0 + 2731 WT1 529 TIP3 OH2 OT -0.834000 15.9994 0 + 2732 WT1 529 TIP3 H1 HT 0.417000 1.0080 0 + 2733 WT1 529 TIP3 H2 HT 0.417000 1.0080 0 + 2734 WT1 530 TIP3 OH2 OT -0.834000 15.9994 0 + 2735 WT1 530 TIP3 H1 HT 0.417000 1.0080 0 + 2736 WT1 530 TIP3 H2 HT 0.417000 1.0080 0 + 2737 WT1 531 TIP3 OH2 OT -0.834000 15.9994 0 + 2738 WT1 531 TIP3 H1 HT 0.417000 1.0080 0 + 2739 WT1 531 TIP3 H2 HT 0.417000 1.0080 0 + 2740 WT1 532 TIP3 OH2 OT -0.834000 15.9994 0 + 2741 WT1 532 TIP3 H1 HT 0.417000 1.0080 0 + 2742 WT1 532 TIP3 H2 HT 0.417000 1.0080 0 + 2743 WT1 533 TIP3 OH2 OT -0.834000 15.9994 0 + 2744 WT1 533 TIP3 H1 HT 0.417000 1.0080 0 + 2745 WT1 533 TIP3 H2 HT 0.417000 1.0080 0 + 2746 WT1 534 TIP3 OH2 OT -0.834000 15.9994 0 + 2747 WT1 534 TIP3 H1 HT 0.417000 1.0080 0 + 2748 WT1 534 TIP3 H2 HT 0.417000 1.0080 0 + 2749 WT1 535 TIP3 OH2 OT -0.834000 15.9994 0 + 2750 WT1 535 TIP3 H1 HT 0.417000 1.0080 0 + 2751 WT1 535 TIP3 H2 HT 0.417000 1.0080 0 + 2752 WT1 536 TIP3 OH2 OT -0.834000 15.9994 0 + 2753 WT1 536 TIP3 H1 HT 0.417000 1.0080 0 + 2754 WT1 536 TIP3 H2 HT 0.417000 1.0080 0 + 2755 WT1 538 TIP3 OH2 OT -0.834000 15.9994 0 + 2756 WT1 538 TIP3 H1 HT 0.417000 1.0080 0 + 2757 WT1 538 TIP3 H2 HT 0.417000 1.0080 0 + 2758 WT1 539 TIP3 OH2 OT -0.834000 15.9994 0 + 2759 WT1 539 TIP3 H1 HT 0.417000 1.0080 0 + 2760 WT1 539 TIP3 H2 HT 0.417000 1.0080 0 + 2761 WT1 540 TIP3 OH2 OT -0.834000 15.9994 0 + 2762 WT1 540 TIP3 H1 HT 0.417000 1.0080 0 + 2763 WT1 540 TIP3 H2 HT 0.417000 1.0080 0 + 2764 WT1 541 TIP3 OH2 OT -0.834000 15.9994 0 + 2765 WT1 541 TIP3 H1 HT 0.417000 1.0080 0 + 2766 WT1 541 TIP3 H2 HT 0.417000 1.0080 0 + 2767 WT1 542 TIP3 OH2 OT -0.834000 15.9994 0 + 2768 WT1 542 TIP3 H1 HT 0.417000 1.0080 0 + 2769 WT1 542 TIP3 H2 HT 0.417000 1.0080 0 + 2770 WT1 543 TIP3 OH2 OT -0.834000 15.9994 0 + 2771 WT1 543 TIP3 H1 HT 0.417000 1.0080 0 + 2772 WT1 543 TIP3 H2 HT 0.417000 1.0080 0 + 2773 WT1 544 TIP3 OH2 OT -0.834000 15.9994 0 + 2774 WT1 544 TIP3 H1 HT 0.417000 1.0080 0 + 2775 WT1 544 TIP3 H2 HT 0.417000 1.0080 0 + 2776 WT1 545 TIP3 OH2 OT -0.834000 15.9994 0 + 2777 WT1 545 TIP3 H1 HT 0.417000 1.0080 0 + 2778 WT1 545 TIP3 H2 HT 0.417000 1.0080 0 + 2779 WT1 547 TIP3 OH2 OT -0.834000 15.9994 0 + 2780 WT1 547 TIP3 H1 HT 0.417000 1.0080 0 + 2781 WT1 547 TIP3 H2 HT 0.417000 1.0080 0 + 2782 WT1 549 TIP3 OH2 OT -0.834000 15.9994 0 + 2783 WT1 549 TIP3 H1 HT 0.417000 1.0080 0 + 2784 WT1 549 TIP3 H2 HT 0.417000 1.0080 0 + 2785 WT1 550 TIP3 OH2 OT -0.834000 15.9994 0 + 2786 WT1 550 TIP3 H1 HT 0.417000 1.0080 0 + 2787 WT1 550 TIP3 H2 HT 0.417000 1.0080 0 + 2788 WT1 551 TIP3 OH2 OT -0.834000 15.9994 0 + 2789 WT1 551 TIP3 H1 HT 0.417000 1.0080 0 + 2790 WT1 551 TIP3 H2 HT 0.417000 1.0080 0 + 2791 WT1 552 TIP3 OH2 OT -0.834000 15.9994 0 + 2792 WT1 552 TIP3 H1 HT 0.417000 1.0080 0 + 2793 WT1 552 TIP3 H2 HT 0.417000 1.0080 0 + 2794 WT1 553 TIP3 OH2 OT -0.834000 15.9994 0 + 2795 WT1 553 TIP3 H1 HT 0.417000 1.0080 0 + 2796 WT1 553 TIP3 H2 HT 0.417000 1.0080 0 + 2797 WT1 554 TIP3 OH2 OT -0.834000 15.9994 0 + 2798 WT1 554 TIP3 H1 HT 0.417000 1.0080 0 + 2799 WT1 554 TIP3 H2 HT 0.417000 1.0080 0 + 2800 WT1 555 TIP3 OH2 OT -0.834000 15.9994 0 + 2801 WT1 555 TIP3 H1 HT 0.417000 1.0080 0 + 2802 WT1 555 TIP3 H2 HT 0.417000 1.0080 0 + 2803 WT1 556 TIP3 OH2 OT -0.834000 15.9994 0 + 2804 WT1 556 TIP3 H1 HT 0.417000 1.0080 0 + 2805 WT1 556 TIP3 H2 HT 0.417000 1.0080 0 + 2806 WT1 558 TIP3 OH2 OT -0.834000 15.9994 0 + 2807 WT1 558 TIP3 H1 HT 0.417000 1.0080 0 + 2808 WT1 558 TIP3 H2 HT 0.417000 1.0080 0 + 2809 WT1 559 TIP3 OH2 OT -0.834000 15.9994 0 + 2810 WT1 559 TIP3 H1 HT 0.417000 1.0080 0 + 2811 WT1 559 TIP3 H2 HT 0.417000 1.0080 0 + 2812 WT1 560 TIP3 OH2 OT -0.834000 15.9994 0 + 2813 WT1 560 TIP3 H1 HT 0.417000 1.0080 0 + 2814 WT1 560 TIP3 H2 HT 0.417000 1.0080 0 + 2815 WT1 561 TIP3 OH2 OT -0.834000 15.9994 0 + 2816 WT1 561 TIP3 H1 HT 0.417000 1.0080 0 + 2817 WT1 561 TIP3 H2 HT 0.417000 1.0080 0 + 2818 WT1 562 TIP3 OH2 OT -0.834000 15.9994 0 + 2819 WT1 562 TIP3 H1 HT 0.417000 1.0080 0 + 2820 WT1 562 TIP3 H2 HT 0.417000 1.0080 0 + 2821 WT1 563 TIP3 OH2 OT -0.834000 15.9994 0 + 2822 WT1 563 TIP3 H1 HT 0.417000 1.0080 0 + 2823 WT1 563 TIP3 H2 HT 0.417000 1.0080 0 + 2824 WT1 564 TIP3 OH2 OT -0.834000 15.9994 0 + 2825 WT1 564 TIP3 H1 HT 0.417000 1.0080 0 + 2826 WT1 564 TIP3 H2 HT 0.417000 1.0080 0 + 2827 WT1 565 TIP3 OH2 OT -0.834000 15.9994 0 + 2828 WT1 565 TIP3 H1 HT 0.417000 1.0080 0 + 2829 WT1 565 TIP3 H2 HT 0.417000 1.0080 0 + 2830 WT1 567 TIP3 OH2 OT -0.834000 15.9994 0 + 2831 WT1 567 TIP3 H1 HT 0.417000 1.0080 0 + 2832 WT1 567 TIP3 H2 HT 0.417000 1.0080 0 + 2833 WT1 568 TIP3 OH2 OT -0.834000 15.9994 0 + 2834 WT1 568 TIP3 H1 HT 0.417000 1.0080 0 + 2835 WT1 568 TIP3 H2 HT 0.417000 1.0080 0 + 2836 WT1 569 TIP3 OH2 OT -0.834000 15.9994 0 + 2837 WT1 569 TIP3 H1 HT 0.417000 1.0080 0 + 2838 WT1 569 TIP3 H2 HT 0.417000 1.0080 0 + 2839 WT1 570 TIP3 OH2 OT -0.834000 15.9994 0 + 2840 WT1 570 TIP3 H1 HT 0.417000 1.0080 0 + 2841 WT1 570 TIP3 H2 HT 0.417000 1.0080 0 + 2842 WT1 571 TIP3 OH2 OT -0.834000 15.9994 0 + 2843 WT1 571 TIP3 H1 HT 0.417000 1.0080 0 + 2844 WT1 571 TIP3 H2 HT 0.417000 1.0080 0 + 2845 WT1 572 TIP3 OH2 OT -0.834000 15.9994 0 + 2846 WT1 572 TIP3 H1 HT 0.417000 1.0080 0 + 2847 WT1 572 TIP3 H2 HT 0.417000 1.0080 0 + 2848 WT1 573 TIP3 OH2 OT -0.834000 15.9994 0 + 2849 WT1 573 TIP3 H1 HT 0.417000 1.0080 0 + 2850 WT1 573 TIP3 H2 HT 0.417000 1.0080 0 + 2851 WT1 574 TIP3 OH2 OT -0.834000 15.9994 0 + 2852 WT1 574 TIP3 H1 HT 0.417000 1.0080 0 + 2853 WT1 574 TIP3 H2 HT 0.417000 1.0080 0 + 2854 WT1 575 TIP3 OH2 OT -0.834000 15.9994 0 + 2855 WT1 575 TIP3 H1 HT 0.417000 1.0080 0 + 2856 WT1 575 TIP3 H2 HT 0.417000 1.0080 0 + 2857 WT1 576 TIP3 OH2 OT -0.834000 15.9994 0 + 2858 WT1 576 TIP3 H1 HT 0.417000 1.0080 0 + 2859 WT1 576 TIP3 H2 HT 0.417000 1.0080 0 + 2860 WT1 577 TIP3 OH2 OT -0.834000 15.9994 0 + 2861 WT1 577 TIP3 H1 HT 0.417000 1.0080 0 + 2862 WT1 577 TIP3 H2 HT 0.417000 1.0080 0 + 2863 WT1 578 TIP3 OH2 OT -0.834000 15.9994 0 + 2864 WT1 578 TIP3 H1 HT 0.417000 1.0080 0 + 2865 WT1 578 TIP3 H2 HT 0.417000 1.0080 0 + 2866 WT1 579 TIP3 OH2 OT -0.834000 15.9994 0 + 2867 WT1 579 TIP3 H1 HT 0.417000 1.0080 0 + 2868 WT1 579 TIP3 H2 HT 0.417000 1.0080 0 + 2869 WT1 580 TIP3 OH2 OT -0.834000 15.9994 0 + 2870 WT1 580 TIP3 H1 HT 0.417000 1.0080 0 + 2871 WT1 580 TIP3 H2 HT 0.417000 1.0080 0 + 2872 WT1 581 TIP3 OH2 OT -0.834000 15.9994 0 + 2873 WT1 581 TIP3 H1 HT 0.417000 1.0080 0 + 2874 WT1 581 TIP3 H2 HT 0.417000 1.0080 0 + 2875 WT1 582 TIP3 OH2 OT -0.834000 15.9994 0 + 2876 WT1 582 TIP3 H1 HT 0.417000 1.0080 0 + 2877 WT1 582 TIP3 H2 HT 0.417000 1.0080 0 + 2878 WT1 584 TIP3 OH2 OT -0.834000 15.9994 0 + 2879 WT1 584 TIP3 H1 HT 0.417000 1.0080 0 + 2880 WT1 584 TIP3 H2 HT 0.417000 1.0080 0 + 2881 WT1 585 TIP3 OH2 OT -0.834000 15.9994 0 + 2882 WT1 585 TIP3 H1 HT 0.417000 1.0080 0 + 2883 WT1 585 TIP3 H2 HT 0.417000 1.0080 0 + 2884 WT1 586 TIP3 OH2 OT -0.834000 15.9994 0 + 2885 WT1 586 TIP3 H1 HT 0.417000 1.0080 0 + 2886 WT1 586 TIP3 H2 HT 0.417000 1.0080 0 + 2887 WT1 587 TIP3 OH2 OT -0.834000 15.9994 0 + 2888 WT1 587 TIP3 H1 HT 0.417000 1.0080 0 + 2889 WT1 587 TIP3 H2 HT 0.417000 1.0080 0 + 2890 WT1 588 TIP3 OH2 OT -0.834000 15.9994 0 + 2891 WT1 588 TIP3 H1 HT 0.417000 1.0080 0 + 2892 WT1 588 TIP3 H2 HT 0.417000 1.0080 0 + 2893 WT1 589 TIP3 OH2 OT -0.834000 15.9994 0 + 2894 WT1 589 TIP3 H1 HT 0.417000 1.0080 0 + 2895 WT1 589 TIP3 H2 HT 0.417000 1.0080 0 + 2896 WT1 590 TIP3 OH2 OT -0.834000 15.9994 0 + 2897 WT1 590 TIP3 H1 HT 0.417000 1.0080 0 + 2898 WT1 590 TIP3 H2 HT 0.417000 1.0080 0 + 2899 WT1 591 TIP3 OH2 OT -0.834000 15.9994 0 + 2900 WT1 591 TIP3 H1 HT 0.417000 1.0080 0 + 2901 WT1 591 TIP3 H2 HT 0.417000 1.0080 0 + 2902 WT1 592 TIP3 OH2 OT -0.834000 15.9994 0 + 2903 WT1 592 TIP3 H1 HT 0.417000 1.0080 0 + 2904 WT1 592 TIP3 H2 HT 0.417000 1.0080 0 + 2905 WT1 593 TIP3 OH2 OT -0.834000 15.9994 0 + 2906 WT1 593 TIP3 H1 HT 0.417000 1.0080 0 + 2907 WT1 593 TIP3 H2 HT 0.417000 1.0080 0 + 2908 WT1 594 TIP3 OH2 OT -0.834000 15.9994 0 + 2909 WT1 594 TIP3 H1 HT 0.417000 1.0080 0 + 2910 WT1 594 TIP3 H2 HT 0.417000 1.0080 0 + 2911 WT1 595 TIP3 OH2 OT -0.834000 15.9994 0 + 2912 WT1 595 TIP3 H1 HT 0.417000 1.0080 0 + 2913 WT1 595 TIP3 H2 HT 0.417000 1.0080 0 + 2914 WT1 596 TIP3 OH2 OT -0.834000 15.9994 0 + 2915 WT1 596 TIP3 H1 HT 0.417000 1.0080 0 + 2916 WT1 596 TIP3 H2 HT 0.417000 1.0080 0 + 2917 WT1 597 TIP3 OH2 OT -0.834000 15.9994 0 + 2918 WT1 597 TIP3 H1 HT 0.417000 1.0080 0 + 2919 WT1 597 TIP3 H2 HT 0.417000 1.0080 0 + 2920 WT1 598 TIP3 OH2 OT -0.834000 15.9994 0 + 2921 WT1 598 TIP3 H1 HT 0.417000 1.0080 0 + 2922 WT1 598 TIP3 H2 HT 0.417000 1.0080 0 + 2923 WT1 599 TIP3 OH2 OT -0.834000 15.9994 0 + 2924 WT1 599 TIP3 H1 HT 0.417000 1.0080 0 + 2925 WT1 599 TIP3 H2 HT 0.417000 1.0080 0 + 2926 WT1 600 TIP3 OH2 OT -0.834000 15.9994 0 + 2927 WT1 600 TIP3 H1 HT 0.417000 1.0080 0 + 2928 WT1 600 TIP3 H2 HT 0.417000 1.0080 0 + 2929 WT1 601 TIP3 OH2 OT -0.834000 15.9994 0 + 2930 WT1 601 TIP3 H1 HT 0.417000 1.0080 0 + 2931 WT1 601 TIP3 H2 HT 0.417000 1.0080 0 + 2932 WT1 602 TIP3 OH2 OT -0.834000 15.9994 0 + 2933 WT1 602 TIP3 H1 HT 0.417000 1.0080 0 + 2934 WT1 602 TIP3 H2 HT 0.417000 1.0080 0 + 2935 WT1 603 TIP3 OH2 OT -0.834000 15.9994 0 + 2936 WT1 603 TIP3 H1 HT 0.417000 1.0080 0 + 2937 WT1 603 TIP3 H2 HT 0.417000 1.0080 0 + 2938 WT1 604 TIP3 OH2 OT -0.834000 15.9994 0 + 2939 WT1 604 TIP3 H1 HT 0.417000 1.0080 0 + 2940 WT1 604 TIP3 H2 HT 0.417000 1.0080 0 + 2941 WT1 605 TIP3 OH2 OT -0.834000 15.9994 0 + 2942 WT1 605 TIP3 H1 HT 0.417000 1.0080 0 + 2943 WT1 605 TIP3 H2 HT 0.417000 1.0080 0 + 2944 WT1 606 TIP3 OH2 OT -0.834000 15.9994 0 + 2945 WT1 606 TIP3 H1 HT 0.417000 1.0080 0 + 2946 WT1 606 TIP3 H2 HT 0.417000 1.0080 0 + 2947 WT1 607 TIP3 OH2 OT -0.834000 15.9994 0 + 2948 WT1 607 TIP3 H1 HT 0.417000 1.0080 0 + 2949 WT1 607 TIP3 H2 HT 0.417000 1.0080 0 + 2950 WT1 608 TIP3 OH2 OT -0.834000 15.9994 0 + 2951 WT1 608 TIP3 H1 HT 0.417000 1.0080 0 + 2952 WT1 608 TIP3 H2 HT 0.417000 1.0080 0 + 2953 WT1 609 TIP3 OH2 OT -0.834000 15.9994 0 + 2954 WT1 609 TIP3 H1 HT 0.417000 1.0080 0 + 2955 WT1 609 TIP3 H2 HT 0.417000 1.0080 0 + 2956 WT1 610 TIP3 OH2 OT -0.834000 15.9994 0 + 2957 WT1 610 TIP3 H1 HT 0.417000 1.0080 0 + 2958 WT1 610 TIP3 H2 HT 0.417000 1.0080 0 + 2959 WT1 611 TIP3 OH2 OT -0.834000 15.9994 0 + 2960 WT1 611 TIP3 H1 HT 0.417000 1.0080 0 + 2961 WT1 611 TIP3 H2 HT 0.417000 1.0080 0 + 2962 WT1 612 TIP3 OH2 OT -0.834000 15.9994 0 + 2963 WT1 612 TIP3 H1 HT 0.417000 1.0080 0 + 2964 WT1 612 TIP3 H2 HT 0.417000 1.0080 0 + 2965 WT1 613 TIP3 OH2 OT -0.834000 15.9994 0 + 2966 WT1 613 TIP3 H1 HT 0.417000 1.0080 0 + 2967 WT1 613 TIP3 H2 HT 0.417000 1.0080 0 + 2968 WT1 614 TIP3 OH2 OT -0.834000 15.9994 0 + 2969 WT1 614 TIP3 H1 HT 0.417000 1.0080 0 + 2970 WT1 614 TIP3 H2 HT 0.417000 1.0080 0 + 2971 WT1 615 TIP3 OH2 OT -0.834000 15.9994 0 + 2972 WT1 615 TIP3 H1 HT 0.417000 1.0080 0 + 2973 WT1 615 TIP3 H2 HT 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642 TIP3 OH2 OT -0.834000 15.9994 0 + 3041 WT1 642 TIP3 H1 HT 0.417000 1.0080 0 + 3042 WT1 642 TIP3 H2 HT 0.417000 1.0080 0 + 3043 WT1 643 TIP3 OH2 OT -0.834000 15.9994 0 + 3044 WT1 643 TIP3 H1 HT 0.417000 1.0080 0 + 3045 WT1 643 TIP3 H2 HT 0.417000 1.0080 0 + 3046 WT1 644 TIP3 OH2 OT -0.834000 15.9994 0 + 3047 WT1 644 TIP3 H1 HT 0.417000 1.0080 0 + 3048 WT1 644 TIP3 H2 HT 0.417000 1.0080 0 + 3049 WT1 645 TIP3 OH2 OT -0.834000 15.9994 0 + 3050 WT1 645 TIP3 H1 HT 0.417000 1.0080 0 + 3051 WT1 645 TIP3 H2 HT 0.417000 1.0080 0 + 3052 WT1 646 TIP3 OH2 OT -0.834000 15.9994 0 + 3053 WT1 646 TIP3 H1 HT 0.417000 1.0080 0 + 3054 WT1 646 TIP3 H2 HT 0.417000 1.0080 0 + 3055 WT1 647 TIP3 OH2 OT -0.834000 15.9994 0 + 3056 WT1 647 TIP3 H1 HT 0.417000 1.0080 0 + 3057 WT1 647 TIP3 H2 HT 0.417000 1.0080 0 + 3058 WT1 648 TIP3 OH2 OT -0.834000 15.9994 0 + 3059 WT1 648 TIP3 H1 HT 0.417000 1.0080 0 + 3060 WT1 648 TIP3 H2 HT 0.417000 1.0080 0 + 3061 WT1 649 TIP3 OH2 OT -0.834000 15.9994 0 + 3062 WT1 649 TIP3 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3129 WT1 672 TIP3 H2 HT 0.417000 1.0080 0 + 3130 WT1 673 TIP3 OH2 OT -0.834000 15.9994 0 + 3131 WT1 673 TIP3 H1 HT 0.417000 1.0080 0 + 3132 WT1 673 TIP3 H2 HT 0.417000 1.0080 0 + 3133 WT1 674 TIP3 OH2 OT -0.834000 15.9994 0 + 3134 WT1 674 TIP3 H1 HT 0.417000 1.0080 0 + 3135 WT1 674 TIP3 H2 HT 0.417000 1.0080 0 + 3136 WT1 675 TIP3 OH2 OT -0.834000 15.9994 0 + 3137 WT1 675 TIP3 H1 HT 0.417000 1.0080 0 + 3138 WT1 675 TIP3 H2 HT 0.417000 1.0080 0 + 3139 WT1 676 TIP3 OH2 OT -0.834000 15.9994 0 + 3140 WT1 676 TIP3 H1 HT 0.417000 1.0080 0 + 3141 WT1 676 TIP3 H2 HT 0.417000 1.0080 0 + 3142 WT1 677 TIP3 OH2 OT -0.834000 15.9994 0 + 3143 WT1 677 TIP3 H1 HT 0.417000 1.0080 0 + 3144 WT1 677 TIP3 H2 HT 0.417000 1.0080 0 + 3145 WT1 679 TIP3 OH2 OT -0.834000 15.9994 0 + 3146 WT1 679 TIP3 H1 HT 0.417000 1.0080 0 + 3147 WT1 679 TIP3 H2 HT 0.417000 1.0080 0 + 3148 WT1 680 TIP3 OH2 OT -0.834000 15.9994 0 + 3149 WT1 680 TIP3 H1 HT 0.417000 1.0080 0 + 3150 WT1 680 TIP3 H2 HT 0.417000 1.0080 0 + 3151 WT1 681 TIP3 OH2 OT -0.834000 15.9994 0 + 3152 WT1 681 TIP3 H1 HT 0.417000 1.0080 0 + 3153 WT1 681 TIP3 H2 HT 0.417000 1.0080 0 + 3154 WT1 682 TIP3 OH2 OT -0.834000 15.9994 0 + 3155 WT1 682 TIP3 H1 HT 0.417000 1.0080 0 + 3156 WT1 682 TIP3 H2 HT 0.417000 1.0080 0 + 3157 WT1 683 TIP3 OH2 OT -0.834000 15.9994 0 + 3158 WT1 683 TIP3 H1 HT 0.417000 1.0080 0 + 3159 WT1 683 TIP3 H2 HT 0.417000 1.0080 0 + 3160 WT1 684 TIP3 OH2 OT -0.834000 15.9994 0 + 3161 WT1 684 TIP3 H1 HT 0.417000 1.0080 0 + 3162 WT1 684 TIP3 H2 HT 0.417000 1.0080 0 + 3163 WT1 685 TIP3 OH2 OT -0.834000 15.9994 0 + 3164 WT1 685 TIP3 H1 HT 0.417000 1.0080 0 + 3165 WT1 685 TIP3 H2 HT 0.417000 1.0080 0 + 3166 WT1 686 TIP3 OH2 OT -0.834000 15.9994 0 + 3167 WT1 686 TIP3 H1 HT 0.417000 1.0080 0 + 3168 WT1 686 TIP3 H2 HT 0.417000 1.0080 0 + 3169 WT1 687 TIP3 OH2 OT -0.834000 15.9994 0 + 3170 WT1 687 TIP3 H1 HT 0.417000 1.0080 0 + 3171 WT1 687 TIP3 H2 HT 0.417000 1.0080 0 + 3172 WT1 689 TIP3 OH2 OT -0.834000 15.9994 0 + 3173 WT1 689 TIP3 H1 HT 0.417000 1.0080 0 + 3174 WT1 689 TIP3 H2 HT 0.417000 1.0080 0 + 3175 WT1 690 TIP3 OH2 OT -0.834000 15.9994 0 + 3176 WT1 690 TIP3 H1 HT 0.417000 1.0080 0 + 3177 WT1 690 TIP3 H2 HT 0.417000 1.0080 0 + 3178 WT1 692 TIP3 OH2 OT -0.834000 15.9994 0 + 3179 WT1 692 TIP3 H1 HT 0.417000 1.0080 0 + 3180 WT1 692 TIP3 H2 HT 0.417000 1.0080 0 + 3181 WT1 693 TIP3 OH2 OT -0.834000 15.9994 0 + 3182 WT1 693 TIP3 H1 HT 0.417000 1.0080 0 + 3183 WT1 693 TIP3 H2 HT 0.417000 1.0080 0 + 3184 WT1 694 TIP3 OH2 OT -0.834000 15.9994 0 + 3185 WT1 694 TIP3 H1 HT 0.417000 1.0080 0 + 3186 WT1 694 TIP3 H2 HT 0.417000 1.0080 0 + 3187 WT1 695 TIP3 OH2 OT -0.834000 15.9994 0 + 3188 WT1 695 TIP3 H1 HT 0.417000 1.0080 0 + 3189 WT1 695 TIP3 H2 HT 0.417000 1.0080 0 + 3190 WT1 696 TIP3 OH2 OT -0.834000 15.9994 0 + 3191 WT1 696 TIP3 H1 HT 0.417000 1.0080 0 + 3192 WT1 696 TIP3 H2 HT 0.417000 1.0080 0 + 3193 WT1 697 TIP3 OH2 OT -0.834000 15.9994 0 + 3194 WT1 697 TIP3 H1 HT 0.417000 1.0080 0 + 3195 WT1 697 TIP3 H2 HT 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15.9994 0 + 3218 WT1 705 TIP3 H1 HT 0.417000 1.0080 0 + 3219 WT1 705 TIP3 H2 HT 0.417000 1.0080 0 + 3220 WT1 706 TIP3 OH2 OT -0.834000 15.9994 0 + 3221 WT1 706 TIP3 H1 HT 0.417000 1.0080 0 + 3222 WT1 706 TIP3 H2 HT 0.417000 1.0080 0 + 3223 WT1 707 TIP3 OH2 OT -0.834000 15.9994 0 + 3224 WT1 707 TIP3 H1 HT 0.417000 1.0080 0 + 3225 WT1 707 TIP3 H2 HT 0.417000 1.0080 0 + 3226 WT1 708 TIP3 OH2 OT -0.834000 15.9994 0 + 3227 WT1 708 TIP3 H1 HT 0.417000 1.0080 0 + 3228 WT1 708 TIP3 H2 HT 0.417000 1.0080 0 + 3229 WT1 709 TIP3 OH2 OT -0.834000 15.9994 0 + 3230 WT1 709 TIP3 H1 HT 0.417000 1.0080 0 + 3231 WT1 709 TIP3 H2 HT 0.417000 1.0080 0 + 3232 WT1 710 TIP3 OH2 OT -0.834000 15.9994 0 + 3233 WT1 710 TIP3 H1 HT 0.417000 1.0080 0 + 3234 WT1 710 TIP3 H2 HT 0.417000 1.0080 0 + 3235 WT1 711 TIP3 OH2 OT -0.834000 15.9994 0 + 3236 WT1 711 TIP3 H1 HT 0.417000 1.0080 0 + 3237 WT1 711 TIP3 H2 HT 0.417000 1.0080 0 + 3238 WT1 712 TIP3 OH2 OT -0.834000 15.9994 0 + 3239 WT1 712 TIP3 H1 HT 0.417000 1.0080 0 + 3240 WT1 712 TIP3 H2 HT 0.417000 1.0080 0 + 3241 WT1 713 TIP3 OH2 OT -0.834000 15.9994 0 + 3242 WT1 713 TIP3 H1 HT 0.417000 1.0080 0 + 3243 WT1 713 TIP3 H2 HT 0.417000 1.0080 0 + 3244 WT1 714 TIP3 OH2 OT -0.834000 15.9994 0 + 3245 WT1 714 TIP3 H1 HT 0.417000 1.0080 0 + 3246 WT1 714 TIP3 H2 HT 0.417000 1.0080 0 + 3247 WT1 715 TIP3 OH2 OT -0.834000 15.9994 0 + 3248 WT1 715 TIP3 H1 HT 0.417000 1.0080 0 + 3249 WT1 715 TIP3 H2 HT 0.417000 1.0080 0 + 3250 WT1 716 TIP3 OH2 OT -0.834000 15.9994 0 + 3251 WT1 716 TIP3 H1 HT 0.417000 1.0080 0 + 3252 WT1 716 TIP3 H2 HT 0.417000 1.0080 0 + 3253 WT1 717 TIP3 OH2 OT -0.834000 15.9994 0 + 3254 WT1 717 TIP3 H1 HT 0.417000 1.0080 0 + 3255 WT1 717 TIP3 H2 HT 0.417000 1.0080 0 + 3256 WT1 718 TIP3 OH2 OT -0.834000 15.9994 0 + 3257 WT1 718 TIP3 H1 HT 0.417000 1.0080 0 + 3258 WT1 718 TIP3 H2 HT 0.417000 1.0080 0 + 3259 WT1 719 TIP3 OH2 OT -0.834000 15.9994 0 + 3260 WT1 719 TIP3 H1 HT 0.417000 1.0080 0 + 3261 WT1 719 TIP3 H2 HT 0.417000 1.0080 0 + 3262 WT1 720 TIP3 OH2 OT -0.834000 15.9994 0 + 3263 WT1 720 TIP3 H1 HT 0.417000 1.0080 0 + 3264 WT1 720 TIP3 H2 HT 0.417000 1.0080 0 + 3265 WT1 721 TIP3 OH2 OT -0.834000 15.9994 0 + 3266 WT1 721 TIP3 H1 HT 0.417000 1.0080 0 + 3267 WT1 721 TIP3 H2 HT 0.417000 1.0080 0 + 3268 WT1 722 TIP3 OH2 OT -0.834000 15.9994 0 + 3269 WT1 722 TIP3 H1 HT 0.417000 1.0080 0 + 3270 WT1 722 TIP3 H2 HT 0.417000 1.0080 0 + 3271 WT1 723 TIP3 OH2 OT -0.834000 15.9994 0 + 3272 WT1 723 TIP3 H1 HT 0.417000 1.0080 0 + 3273 WT1 723 TIP3 H2 HT 0.417000 1.0080 0 + 3274 WT1 724 TIP3 OH2 OT -0.834000 15.9994 0 + 3275 WT1 724 TIP3 H1 HT 0.417000 1.0080 0 + 3276 WT1 724 TIP3 H2 HT 0.417000 1.0080 0 + 3277 WT1 725 TIP3 OH2 OT -0.834000 15.9994 0 + 3278 WT1 725 TIP3 H1 HT 0.417000 1.0080 0 + 3279 WT1 725 TIP3 H2 HT 0.417000 1.0080 0 + 3280 WT1 726 TIP3 OH2 OT -0.834000 15.9994 0 + 3281 WT1 726 TIP3 H1 HT 0.417000 1.0080 0 + 3282 WT1 726 TIP3 H2 HT 0.417000 1.0080 0 + 3283 WT1 727 TIP3 OH2 OT -0.834000 15.9994 0 + 3284 WT1 727 TIP3 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3351 WT1 751 TIP3 H2 HT 0.417000 1.0080 0 + 3352 WT1 752 TIP3 OH2 OT -0.834000 15.9994 0 + 3353 WT1 752 TIP3 H1 HT 0.417000 1.0080 0 + 3354 WT1 752 TIP3 H2 HT 0.417000 1.0080 0 + 3355 WT1 753 TIP3 OH2 OT -0.834000 15.9994 0 + 3356 WT1 753 TIP3 H1 HT 0.417000 1.0080 0 + 3357 WT1 753 TIP3 H2 HT 0.417000 1.0080 0 + 3358 WT1 754 TIP3 OH2 OT -0.834000 15.9994 0 + 3359 WT1 754 TIP3 H1 HT 0.417000 1.0080 0 + 3360 WT1 754 TIP3 H2 HT 0.417000 1.0080 0 + 3361 WT1 755 TIP3 OH2 OT -0.834000 15.9994 0 + 3362 WT1 755 TIP3 H1 HT 0.417000 1.0080 0 + 3363 WT1 755 TIP3 H2 HT 0.417000 1.0080 0 + 3364 WT1 756 TIP3 OH2 OT -0.834000 15.9994 0 + 3365 WT1 756 TIP3 H1 HT 0.417000 1.0080 0 + 3366 WT1 756 TIP3 H2 HT 0.417000 1.0080 0 + 3367 WT1 757 TIP3 OH2 OT -0.834000 15.9994 0 + 3368 WT1 757 TIP3 H1 HT 0.417000 1.0080 0 + 3369 WT1 757 TIP3 H2 HT 0.417000 1.0080 0 + 3370 WT1 758 TIP3 OH2 OT -0.834000 15.9994 0 + 3371 WT1 758 TIP3 H1 HT 0.417000 1.0080 0 + 3372 WT1 758 TIP3 H2 HT 0.417000 1.0080 0 + 3373 WT1 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3462 WT1 790 TIP3 H2 HT 0.417000 1.0080 0 + 3463 WT1 791 TIP3 OH2 OT -0.834000 15.9994 0 + 3464 WT1 791 TIP3 H1 HT 0.417000 1.0080 0 + 3465 WT1 791 TIP3 H2 HT 0.417000 1.0080 0 + 3466 WT1 792 TIP3 OH2 OT -0.834000 15.9994 0 + 3467 WT1 792 TIP3 H1 HT 0.417000 1.0080 0 + 3468 WT1 792 TIP3 H2 HT 0.417000 1.0080 0 + 3469 WT1 793 TIP3 OH2 OT -0.834000 15.9994 0 + 3470 WT1 793 TIP3 H1 HT 0.417000 1.0080 0 + 3471 WT1 793 TIP3 H2 HT 0.417000 1.0080 0 + 3472 WT1 794 TIP3 OH2 OT -0.834000 15.9994 0 + 3473 WT1 794 TIP3 H1 HT 0.417000 1.0080 0 + 3474 WT1 794 TIP3 H2 HT 0.417000 1.0080 0 + 3475 WT1 795 TIP3 OH2 OT -0.834000 15.9994 0 + 3476 WT1 795 TIP3 H1 HT 0.417000 1.0080 0 + 3477 WT1 795 TIP3 H2 HT 0.417000 1.0080 0 + 3478 WT1 796 TIP3 OH2 OT -0.834000 15.9994 0 + 3479 WT1 796 TIP3 H1 HT 0.417000 1.0080 0 + 3480 WT1 796 TIP3 H2 HT 0.417000 1.0080 0 + 3481 WT1 797 TIP3 OH2 OT -0.834000 15.9994 0 + 3482 WT1 797 TIP3 H1 HT 0.417000 1.0080 0 + 3483 WT1 797 TIP3 H2 HT 0.417000 1.0080 0 + 3484 WT1 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3573 WT1 827 TIP3 H2 HT 0.417000 1.0080 0 + 3574 WT1 828 TIP3 OH2 OT -0.834000 15.9994 0 + 3575 WT1 828 TIP3 H1 HT 0.417000 1.0080 0 + 3576 WT1 828 TIP3 H2 HT 0.417000 1.0080 0 + 3577 WT1 829 TIP3 OH2 OT -0.834000 15.9994 0 + 3578 WT1 829 TIP3 H1 HT 0.417000 1.0080 0 + 3579 WT1 829 TIP3 H2 HT 0.417000 1.0080 0 + 3580 WT1 830 TIP3 OH2 OT -0.834000 15.9994 0 + 3581 WT1 830 TIP3 H1 HT 0.417000 1.0080 0 + 3582 WT1 830 TIP3 H2 HT 0.417000 1.0080 0 + 3583 WT1 831 TIP3 OH2 OT -0.834000 15.9994 0 + 3584 WT1 831 TIP3 H1 HT 0.417000 1.0080 0 + 3585 WT1 831 TIP3 H2 HT 0.417000 1.0080 0 + 3586 WT1 832 TIP3 OH2 OT -0.834000 15.9994 0 + 3587 WT1 832 TIP3 H1 HT 0.417000 1.0080 0 + 3588 WT1 832 TIP3 H2 HT 0.417000 1.0080 0 + 3589 WT1 833 TIP3 OH2 OT -0.834000 15.9994 0 + 3590 WT1 833 TIP3 H1 HT 0.417000 1.0080 0 + 3591 WT1 833 TIP3 H2 HT 0.417000 1.0080 0 + 3592 WT1 834 TIP3 OH2 OT -0.834000 15.9994 0 + 3593 WT1 834 TIP3 H1 HT 0.417000 1.0080 0 + 3594 WT1 834 TIP3 H2 HT 0.417000 1.0080 0 + 3595 WT1 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3684 WT1 866 TIP3 H2 HT 0.417000 1.0080 0 + 3685 WT1 867 TIP3 OH2 OT -0.834000 15.9994 0 + 3686 WT1 867 TIP3 H1 HT 0.417000 1.0080 0 + 3687 WT1 867 TIP3 H2 HT 0.417000 1.0080 0 + 3688 WT1 869 TIP3 OH2 OT -0.834000 15.9994 0 + 3689 WT1 869 TIP3 H1 HT 0.417000 1.0080 0 + 3690 WT1 869 TIP3 H2 HT 0.417000 1.0080 0 + 3691 WT1 870 TIP3 OH2 OT -0.834000 15.9994 0 + 3692 WT1 870 TIP3 H1 HT 0.417000 1.0080 0 + 3693 WT1 870 TIP3 H2 HT 0.417000 1.0080 0 + 3694 WT1 871 TIP3 OH2 OT -0.834000 15.9994 0 + 3695 WT1 871 TIP3 H1 HT 0.417000 1.0080 0 + 3696 WT1 871 TIP3 H2 HT 0.417000 1.0080 0 + 3697 WT1 872 TIP3 OH2 OT -0.834000 15.9994 0 + 3698 WT1 872 TIP3 H1 HT 0.417000 1.0080 0 + 3699 WT1 872 TIP3 H2 HT 0.417000 1.0080 0 + 3700 WT1 873 TIP3 OH2 OT -0.834000 15.9994 0 + 3701 WT1 873 TIP3 H1 HT 0.417000 1.0080 0 + 3702 WT1 873 TIP3 H2 HT 0.417000 1.0080 0 + 3703 WT1 875 TIP3 OH2 OT -0.834000 15.9994 0 + 3704 WT1 875 TIP3 H1 HT 0.417000 1.0080 0 + 3705 WT1 875 TIP3 H2 HT 0.417000 1.0080 0 + 3706 WT1 876 TIP3 OH2 OT -0.834000 15.9994 0 + 3707 WT1 876 TIP3 H1 HT 0.417000 1.0080 0 + 3708 WT1 876 TIP3 H2 HT 0.417000 1.0080 0 + 3709 WT1 877 TIP3 OH2 OT -0.834000 15.9994 0 + 3710 WT1 877 TIP3 H1 HT 0.417000 1.0080 0 + 3711 WT1 877 TIP3 H2 HT 0.417000 1.0080 0 + 3712 WT1 878 TIP3 OH2 OT -0.834000 15.9994 0 + 3713 WT1 878 TIP3 H1 HT 0.417000 1.0080 0 + 3714 WT1 878 TIP3 H2 HT 0.417000 1.0080 0 + 3715 WT1 880 TIP3 OH2 OT -0.834000 15.9994 0 + 3716 WT1 880 TIP3 H1 HT 0.417000 1.0080 0 + 3717 WT1 880 TIP3 H2 HT 0.417000 1.0080 0 + 3718 WT1 881 TIP3 OH2 OT -0.834000 15.9994 0 + 3719 WT1 881 TIP3 H1 HT 0.417000 1.0080 0 + 3720 WT1 881 TIP3 H2 HT 0.417000 1.0080 0 + 3721 WT1 883 TIP3 OH2 OT -0.834000 15.9994 0 + 3722 WT1 883 TIP3 H1 HT 0.417000 1.0080 0 + 3723 WT1 883 TIP3 H2 HT 0.417000 1.0080 0 + 3724 WT1 884 TIP3 OH2 OT -0.834000 15.9994 0 + 3725 WT1 884 TIP3 H1 HT 0.417000 1.0080 0 + 3726 WT1 884 TIP3 H2 HT 0.417000 1.0080 0 + 3727 WT1 885 TIP3 OH2 OT -0.834000 15.9994 0 + 3728 WT1 885 TIP3 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3795 WT1 911 TIP3 H2 HT 0.417000 1.0080 0 + 3796 WT1 912 TIP3 OH2 OT -0.834000 15.9994 0 + 3797 WT1 912 TIP3 H1 HT 0.417000 1.0080 0 + 3798 WT1 912 TIP3 H2 HT 0.417000 1.0080 0 + 3799 WT1 913 TIP3 OH2 OT -0.834000 15.9994 0 + 3800 WT1 913 TIP3 H1 HT 0.417000 1.0080 0 + 3801 WT1 913 TIP3 H2 HT 0.417000 1.0080 0 + 3802 WT1 915 TIP3 OH2 OT -0.834000 15.9994 0 + 3803 WT1 915 TIP3 H1 HT 0.417000 1.0080 0 + 3804 WT1 915 TIP3 H2 HT 0.417000 1.0080 0 + 3805 WT1 916 TIP3 OH2 OT -0.834000 15.9994 0 + 3806 WT1 916 TIP3 H1 HT 0.417000 1.0080 0 + 3807 WT1 916 TIP3 H2 HT 0.417000 1.0080 0 + 3808 WT1 917 TIP3 OH2 OT -0.834000 15.9994 0 + 3809 WT1 917 TIP3 H1 HT 0.417000 1.0080 0 + 3810 WT1 917 TIP3 H2 HT 0.417000 1.0080 0 + 3811 WT1 918 TIP3 OH2 OT -0.834000 15.9994 0 + 3812 WT1 918 TIP3 H1 HT 0.417000 1.0080 0 + 3813 WT1 918 TIP3 H2 HT 0.417000 1.0080 0 + 3814 WT1 919 TIP3 OH2 OT -0.834000 15.9994 0 + 3815 WT1 919 TIP3 H1 HT 0.417000 1.0080 0 + 3816 WT1 919 TIP3 H2 HT 0.417000 1.0080 0 + 3817 WT1 920 TIP3 OH2 OT -0.834000 15.9994 0 + 3818 WT1 920 TIP3 H1 HT 0.417000 1.0080 0 + 3819 WT1 920 TIP3 H2 HT 0.417000 1.0080 0 + 3820 WT1 921 TIP3 OH2 OT -0.834000 15.9994 0 + 3821 WT1 921 TIP3 H1 HT 0.417000 1.0080 0 + 3822 WT1 921 TIP3 H2 HT 0.417000 1.0080 0 + 3823 WT1 922 TIP3 OH2 OT -0.834000 15.9994 0 + 3824 WT1 922 TIP3 H1 HT 0.417000 1.0080 0 + 3825 WT1 922 TIP3 H2 HT 0.417000 1.0080 0 + 3826 WT1 924 TIP3 OH2 OT -0.834000 15.9994 0 + 3827 WT1 924 TIP3 H1 HT 0.417000 1.0080 0 + 3828 WT1 924 TIP3 H2 HT 0.417000 1.0080 0 + 3829 WT1 925 TIP3 OH2 OT -0.834000 15.9994 0 + 3830 WT1 925 TIP3 H1 HT 0.417000 1.0080 0 + 3831 WT1 925 TIP3 H2 HT 0.417000 1.0080 0 + 3832 WT1 926 TIP3 OH2 OT -0.834000 15.9994 0 + 3833 WT1 926 TIP3 H1 HT 0.417000 1.0080 0 + 3834 WT1 926 TIP3 H2 HT 0.417000 1.0080 0 + 3835 WT1 927 TIP3 OH2 OT -0.834000 15.9994 0 + 3836 WT1 927 TIP3 H1 HT 0.417000 1.0080 0 + 3837 WT1 927 TIP3 H2 HT 0.417000 1.0080 0 + 3838 WT1 928 TIP3 OH2 OT -0.834000 15.9994 0 + 3839 WT1 928 TIP3 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3906 WT1 952 TIP3 H2 HT 0.417000 1.0080 0 + 3907 WT1 953 TIP3 OH2 OT -0.834000 15.9994 0 + 3908 WT1 953 TIP3 H1 HT 0.417000 1.0080 0 + 3909 WT1 953 TIP3 H2 HT 0.417000 1.0080 0 + 3910 WT1 954 TIP3 OH2 OT -0.834000 15.9994 0 + 3911 WT1 954 TIP3 H1 HT 0.417000 1.0080 0 + 3912 WT1 954 TIP3 H2 HT 0.417000 1.0080 0 + 3913 WT1 955 TIP3 OH2 OT -0.834000 15.9994 0 + 3914 WT1 955 TIP3 H1 HT 0.417000 1.0080 0 + 3915 WT1 955 TIP3 H2 HT 0.417000 1.0080 0 + 3916 WT1 956 TIP3 OH2 OT -0.834000 15.9994 0 + 3917 WT1 956 TIP3 H1 HT 0.417000 1.0080 0 + 3918 WT1 956 TIP3 H2 HT 0.417000 1.0080 0 + 3919 WT1 957 TIP3 OH2 OT -0.834000 15.9994 0 + 3920 WT1 957 TIP3 H1 HT 0.417000 1.0080 0 + 3921 WT1 957 TIP3 H2 HT 0.417000 1.0080 0 + 3922 WT1 958 TIP3 OH2 OT -0.834000 15.9994 0 + 3923 WT1 958 TIP3 H1 HT 0.417000 1.0080 0 + 3924 WT1 958 TIP3 H2 HT 0.417000 1.0080 0 + 3925 WT1 959 TIP3 OH2 OT -0.834000 15.9994 0 + 3926 WT1 959 TIP3 H1 HT 0.417000 1.0080 0 + 3927 WT1 959 TIP3 H2 HT 0.417000 1.0080 0 + 3928 WT1 960 TIP3 OH2 OT -0.834000 15.9994 0 + 3929 WT1 960 TIP3 H1 HT 0.417000 1.0080 0 + 3930 WT1 960 TIP3 H2 HT 0.417000 1.0080 0 + 3931 WT1 961 TIP3 OH2 OT -0.834000 15.9994 0 + 3932 WT1 961 TIP3 H1 HT 0.417000 1.0080 0 + 3933 WT1 961 TIP3 H2 HT 0.417000 1.0080 0 + 3934 WT1 962 TIP3 OH2 OT -0.834000 15.9994 0 + 3935 WT1 962 TIP3 H1 HT 0.417000 1.0080 0 + 3936 WT1 962 TIP3 H2 HT 0.417000 1.0080 0 + 3937 WT1 963 TIP3 OH2 OT -0.834000 15.9994 0 + 3938 WT1 963 TIP3 H1 HT 0.417000 1.0080 0 + 3939 WT1 963 TIP3 H2 HT 0.417000 1.0080 0 + 3940 WT1 964 TIP3 OH2 OT -0.834000 15.9994 0 + 3941 WT1 964 TIP3 H1 HT 0.417000 1.0080 0 + 3942 WT1 964 TIP3 H2 HT 0.417000 1.0080 0 + 3943 WT1 965 TIP3 OH2 OT -0.834000 15.9994 0 + 3944 WT1 965 TIP3 H1 HT 0.417000 1.0080 0 + 3945 WT1 965 TIP3 H2 HT 0.417000 1.0080 0 + 3946 WT1 966 TIP3 OH2 OT -0.834000 15.9994 0 + 3947 WT1 966 TIP3 H1 HT 0.417000 1.0080 0 + 3948 WT1 966 TIP3 H2 HT 0.417000 1.0080 0 + 3949 WT1 969 TIP3 OH2 OT -0.834000 15.9994 0 + 3950 WT1 969 TIP3 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4017 WT1 994 TIP3 H2 HT 0.417000 1.0080 0 + 4018 WT1 995 TIP3 OH2 OT -0.834000 15.9994 0 + 4019 WT1 995 TIP3 H1 HT 0.417000 1.0080 0 + 4020 WT1 995 TIP3 H2 HT 0.417000 1.0080 0 + 4021 WT1 996 TIP3 OH2 OT -0.834000 15.9994 0 + 4022 WT1 996 TIP3 H1 HT 0.417000 1.0080 0 + 4023 WT1 996 TIP3 H2 HT 0.417000 1.0080 0 + 4024 WT1 997 TIP3 OH2 OT -0.834000 15.9994 0 + 4025 WT1 997 TIP3 H1 HT 0.417000 1.0080 0 + 4026 WT1 997 TIP3 H2 HT 0.417000 1.0080 0 + 4027 WT1 999 TIP3 OH2 OT -0.834000 15.9994 0 + 4028 WT1 999 TIP3 H1 HT 0.417000 1.0080 0 + 4029 WT1 999 TIP3 H2 HT 0.417000 1.0080 0 + 4030 WT1 1000 TIP3 OH2 OT -0.834000 15.9994 0 + 4031 WT1 1000 TIP3 H1 HT 0.417000 1.0080 0 + 4032 WT1 1000 TIP3 H2 HT 0.417000 1.0080 0 + 4033 WT1 1001 TIP3 OH2 OT -0.834000 15.9994 0 + 4034 WT1 1001 TIP3 H1 HT 0.417000 1.0080 0 + 4035 WT1 1001 TIP3 H2 HT 0.417000 1.0080 0 + 4036 WT1 1002 TIP3 OH2 OT -0.834000 15.9994 0 + 4037 WT1 1002 TIP3 H1 HT 0.417000 1.0080 0 + 4038 WT1 1002 TIP3 H2 HT 0.417000 1.0080 0 + 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1073 TIP3 OH2 OT -0.834000 15.9994 0 + 4235 WT1 1073 TIP3 H1 HT 0.417000 1.0080 0 + 4236 WT1 1073 TIP3 H2 HT 0.417000 1.0080 0 + 4237 WT1 1074 TIP3 OH2 OT -0.834000 15.9994 0 + 4238 WT1 1074 TIP3 H1 HT 0.417000 1.0080 0 + 4239 WT1 1074 TIP3 H2 HT 0.417000 1.0080 0 + 4240 WT1 1076 TIP3 OH2 OT -0.834000 15.9994 0 + 4241 WT1 1076 TIP3 H1 HT 0.417000 1.0080 0 + 4242 WT1 1076 TIP3 H2 HT 0.417000 1.0080 0 + 4243 WT1 1077 TIP3 OH2 OT -0.834000 15.9994 0 + 4244 WT1 1077 TIP3 H1 HT 0.417000 1.0080 0 + 4245 WT1 1077 TIP3 H2 HT 0.417000 1.0080 0 + 4246 WT1 1078 TIP3 OH2 OT -0.834000 15.9994 0 + 4247 WT1 1078 TIP3 H1 HT 0.417000 1.0080 0 + 4248 WT1 1078 TIP3 H2 HT 0.417000 1.0080 0 + 4249 WT1 1080 TIP3 OH2 OT -0.834000 15.9994 0 + 4250 WT1 1080 TIP3 H1 HT 0.417000 1.0080 0 + 4251 WT1 1080 TIP3 H2 HT 0.417000 1.0080 0 + 4252 WT1 1081 TIP3 OH2 OT -0.834000 15.9994 0 + 4253 WT1 1081 TIP3 H1 HT 0.417000 1.0080 0 + 4254 WT1 1081 TIP3 H2 HT 0.417000 1.0080 0 + 4255 WT1 1082 TIP3 OH2 OT -0.834000 15.9994 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4321 WT1 1105 TIP3 OH2 OT -0.834000 15.9994 0 + 4322 WT1 1105 TIP3 H1 HT 0.417000 1.0080 0 + 4323 WT1 1105 TIP3 H2 HT 0.417000 1.0080 0 + 4324 WT1 1106 TIP3 OH2 OT -0.834000 15.9994 0 + 4325 WT1 1106 TIP3 H1 HT 0.417000 1.0080 0 + 4326 WT1 1106 TIP3 H2 HT 0.417000 1.0080 0 + 4327 WT1 1107 TIP3 OH2 OT -0.834000 15.9994 0 + 4328 WT1 1107 TIP3 H1 HT 0.417000 1.0080 0 + 4329 WT1 1107 TIP3 H2 HT 0.417000 1.0080 0 + 4330 WT1 1108 TIP3 OH2 OT -0.834000 15.9994 0 + 4331 WT1 1108 TIP3 H1 HT 0.417000 1.0080 0 + 4332 WT1 1108 TIP3 H2 HT 0.417000 1.0080 0 + 4333 WT1 1109 TIP3 OH2 OT -0.834000 15.9994 0 + 4334 WT1 1109 TIP3 H1 HT 0.417000 1.0080 0 + 4335 WT1 1109 TIP3 H2 HT 0.417000 1.0080 0 + 4336 WT1 1110 TIP3 OH2 OT -0.834000 15.9994 0 + 4337 WT1 1110 TIP3 H1 HT 0.417000 1.0080 0 + 4338 WT1 1110 TIP3 H2 HT 0.417000 1.0080 0 + 4339 WT1 1111 TIP3 OH2 OT -0.834000 15.9994 0 + 4340 WT1 1111 TIP3 H1 HT 0.417000 1.0080 0 + 4341 WT1 1111 TIP3 H2 HT 0.417000 1.0080 0 + 4342 WT1 1112 TIP3 OH2 OT 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1119 TIP3 H1 HT 0.417000 1.0080 0 + 4365 WT1 1119 TIP3 H2 HT 0.417000 1.0080 0 + 4366 WT1 1120 TIP3 OH2 OT -0.834000 15.9994 0 + 4367 WT1 1120 TIP3 H1 HT 0.417000 1.0080 0 + 4368 WT1 1120 TIP3 H2 HT 0.417000 1.0080 0 + 4369 WT1 1121 TIP3 OH2 OT -0.834000 15.9994 0 + 4370 WT1 1121 TIP3 H1 HT 0.417000 1.0080 0 + 4371 WT1 1121 TIP3 H2 HT 0.417000 1.0080 0 + 4372 WT1 1122 TIP3 OH2 OT -0.834000 15.9994 0 + 4373 WT1 1122 TIP3 H1 HT 0.417000 1.0080 0 + 4374 WT1 1122 TIP3 H2 HT 0.417000 1.0080 0 + 4375 WT1 1123 TIP3 OH2 OT -0.834000 15.9994 0 + 4376 WT1 1123 TIP3 H1 HT 0.417000 1.0080 0 + 4377 WT1 1123 TIP3 H2 HT 0.417000 1.0080 0 + 4378 WT1 1124 TIP3 OH2 OT -0.834000 15.9994 0 + 4379 WT1 1124 TIP3 H1 HT 0.417000 1.0080 0 + 4380 WT1 1124 TIP3 H2 HT 0.417000 1.0080 0 + 4381 WT1 1125 TIP3 OH2 OT -0.834000 15.9994 0 + 4382 WT1 1125 TIP3 H1 HT 0.417000 1.0080 0 + 4383 WT1 1125 TIP3 H2 HT 0.417000 1.0080 0 + 4384 WT1 1126 TIP3 OH2 OT -0.834000 15.9994 0 + 4385 WT1 1126 TIP3 H1 HT 0.417000 1.0080 0 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1172 TIP3 OH2 OT -0.834000 15.9994 0 + 4517 WT1 1172 TIP3 H1 HT 0.417000 1.0080 0 + 4518 WT1 1172 TIP3 H2 HT 0.417000 1.0080 0 + 4519 WT1 1173 TIP3 OH2 OT -0.834000 15.9994 0 + 4520 WT1 1173 TIP3 H1 HT 0.417000 1.0080 0 + 4521 WT1 1173 TIP3 H2 HT 0.417000 1.0080 0 + 4522 WT1 1174 TIP3 OH2 OT -0.834000 15.9994 0 + 4523 WT1 1174 TIP3 H1 HT 0.417000 1.0080 0 + 4524 WT1 1174 TIP3 H2 HT 0.417000 1.0080 0 + 4525 WT1 1175 TIP3 OH2 OT -0.834000 15.9994 0 + 4526 WT1 1175 TIP3 H1 HT 0.417000 1.0080 0 + 4527 WT1 1175 TIP3 H2 HT 0.417000 1.0080 0 + 4528 WT1 1176 TIP3 OH2 OT -0.834000 15.9994 0 + 4529 WT1 1176 TIP3 H1 HT 0.417000 1.0080 0 + 4530 WT1 1176 TIP3 H2 HT 0.417000 1.0080 0 + 4531 WT1 1177 TIP3 OH2 OT -0.834000 15.9994 0 + 4532 WT1 1177 TIP3 H1 HT 0.417000 1.0080 0 + 4533 WT1 1177 TIP3 H2 HT 0.417000 1.0080 0 + 4534 WT1 1178 TIP3 OH2 OT -0.834000 15.9994 0 + 4535 WT1 1178 TIP3 H1 HT 0.417000 1.0080 0 + 4536 WT1 1178 TIP3 H2 HT 0.417000 1.0080 0 + 4537 WT1 1179 TIP3 OH2 OT -0.834000 15.9994 0 + 4538 WT1 1179 TIP3 H1 HT 0.417000 1.0080 0 + 4539 WT1 1179 TIP3 H2 HT 0.417000 1.0080 0 + 4540 WT1 1180 TIP3 OH2 OT -0.834000 15.9994 0 + 4541 WT1 1180 TIP3 H1 HT 0.417000 1.0080 0 + 4542 WT1 1180 TIP3 H2 HT 0.417000 1.0080 0 + 4543 WT1 1181 TIP3 OH2 OT -0.834000 15.9994 0 + 4544 WT1 1181 TIP3 H1 HT 0.417000 1.0080 0 + 4545 WT1 1181 TIP3 H2 HT 0.417000 1.0080 0 + 4546 WT1 1182 TIP3 OH2 OT -0.834000 15.9994 0 + 4547 WT1 1182 TIP3 H1 HT 0.417000 1.0080 0 + 4548 WT1 1182 TIP3 H2 HT 0.417000 1.0080 0 + 4549 WT1 1183 TIP3 OH2 OT -0.834000 15.9994 0 + 4550 WT1 1183 TIP3 H1 HT 0.417000 1.0080 0 + 4551 WT1 1183 TIP3 H2 HT 0.417000 1.0080 0 + 4552 WT1 1184 TIP3 OH2 OT -0.834000 15.9994 0 + 4553 WT1 1184 TIP3 H1 HT 0.417000 1.0080 0 + 4554 WT1 1184 TIP3 H2 HT 0.417000 1.0080 0 + 4555 WT1 1185 TIP3 OH2 OT -0.834000 15.9994 0 + 4556 WT1 1185 TIP3 H1 HT 0.417000 1.0080 0 + 4557 WT1 1185 TIP3 H2 HT 0.417000 1.0080 0 + 4558 WT1 1186 TIP3 OH2 OT -0.834000 15.9994 0 + 4559 WT1 1186 TIP3 H1 HT 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TIP3 H2 HT 0.417000 1.0080 0 + 4582 WT1 1195 TIP3 OH2 OT -0.834000 15.9994 0 + 4583 WT1 1195 TIP3 H1 HT 0.417000 1.0080 0 + 4584 WT1 1195 TIP3 H2 HT 0.417000 1.0080 0 + 4585 WT1 1196 TIP3 OH2 OT -0.834000 15.9994 0 + 4586 WT1 1196 TIP3 H1 HT 0.417000 1.0080 0 + 4587 WT1 1196 TIP3 H2 HT 0.417000 1.0080 0 + 4588 WT1 1197 TIP3 OH2 OT -0.834000 15.9994 0 + 4589 WT1 1197 TIP3 H1 HT 0.417000 1.0080 0 + 4590 WT1 1197 TIP3 H2 HT 0.417000 1.0080 0 + 4591 WT1 1198 TIP3 OH2 OT -0.834000 15.9994 0 + 4592 WT1 1198 TIP3 H1 HT 0.417000 1.0080 0 + 4593 WT1 1198 TIP3 H2 HT 0.417000 1.0080 0 + 4594 WT1 1199 TIP3 OH2 OT -0.834000 15.9994 0 + 4595 WT1 1199 TIP3 H1 HT 0.417000 1.0080 0 + 4596 WT1 1199 TIP3 H2 HT 0.417000 1.0080 0 + 4597 WT1 1200 TIP3 OH2 OT -0.834000 15.9994 0 + 4598 WT1 1200 TIP3 H1 HT 0.417000 1.0080 0 + 4599 WT1 1200 TIP3 H2 HT 0.417000 1.0080 0 + 4600 WT1 1201 TIP3 OH2 OT -0.834000 15.9994 0 + 4601 WT1 1201 TIP3 H1 HT 0.417000 1.0080 0 + 4602 WT1 1201 TIP3 H2 HT 0.417000 1.0080 0 + 4603 WT1 1202 TIP3 OH2 OT -0.834000 15.9994 0 + 4604 WT1 1202 TIP3 H1 HT 0.417000 1.0080 0 + 4605 WT1 1202 TIP3 H2 HT 0.417000 1.0080 0 + 4606 WT1 1203 TIP3 OH2 OT -0.834000 15.9994 0 + 4607 WT1 1203 TIP3 H1 HT 0.417000 1.0080 0 + 4608 WT1 1203 TIP3 H2 HT 0.417000 1.0080 0 + 4609 WT1 1204 TIP3 OH2 OT -0.834000 15.9994 0 + 4610 WT1 1204 TIP3 H1 HT 0.417000 1.0080 0 + 4611 WT1 1204 TIP3 H2 HT 0.417000 1.0080 0 + 4612 WT1 1205 TIP3 OH2 OT -0.834000 15.9994 0 + 4613 WT1 1205 TIP3 H1 HT 0.417000 1.0080 0 + 4614 WT1 1205 TIP3 H2 HT 0.417000 1.0080 0 + 4615 WT1 1206 TIP3 OH2 OT -0.834000 15.9994 0 + 4616 WT1 1206 TIP3 H1 HT 0.417000 1.0080 0 + 4617 WT1 1206 TIP3 H2 HT 0.417000 1.0080 0 + 4618 WT1 1207 TIP3 OH2 OT -0.834000 15.9994 0 + 4619 WT1 1207 TIP3 H1 HT 0.417000 1.0080 0 + 4620 WT1 1207 TIP3 H2 HT 0.417000 1.0080 0 + 4621 WT1 1208 TIP3 OH2 OT -0.834000 15.9994 0 + 4622 WT1 1208 TIP3 H1 HT 0.417000 1.0080 0 + 4623 WT1 1208 TIP3 H2 HT 0.417000 1.0080 0 + 4624 WT1 1209 TIP3 OH2 OT -0.834000 15.9994 0 + 4625 WT1 1209 TIP3 H1 HT 0.417000 1.0080 0 + 4626 WT1 1209 TIP3 H2 HT 0.417000 1.0080 0 + 4627 WT1 1210 TIP3 OH2 OT -0.834000 15.9994 0 + 4628 WT1 1210 TIP3 H1 HT 0.417000 1.0080 0 + 4629 WT1 1210 TIP3 H2 HT 0.417000 1.0080 0 + 4630 WT1 1211 TIP3 OH2 OT -0.834000 15.9994 0 + 4631 WT1 1211 TIP3 H1 HT 0.417000 1.0080 0 + 4632 WT1 1211 TIP3 H2 HT 0.417000 1.0080 0 + 4633 WT1 1212 TIP3 OH2 OT -0.834000 15.9994 0 + 4634 WT1 1212 TIP3 H1 HT 0.417000 1.0080 0 + 4635 WT1 1212 TIP3 H2 HT 0.417000 1.0080 0 + 4636 WT1 1213 TIP3 OH2 OT -0.834000 15.9994 0 + 4637 WT1 1213 TIP3 H1 HT 0.417000 1.0080 0 + 4638 WT1 1213 TIP3 H2 HT 0.417000 1.0080 0 + 4639 WT1 1214 TIP3 OH2 OT -0.834000 15.9994 0 + 4640 WT1 1214 TIP3 H1 HT 0.417000 1.0080 0 + 4641 WT1 1214 TIP3 H2 HT 0.417000 1.0080 0 + 4642 WT1 1215 TIP3 OH2 OT -0.834000 15.9994 0 + 4643 WT1 1215 TIP3 H1 HT 0.417000 1.0080 0 + 4644 WT1 1215 TIP3 H2 HT 0.417000 1.0080 0 + 4645 WT1 1216 TIP3 OH2 OT -0.834000 15.9994 0 + 4646 WT1 1216 TIP3 H1 HT 0.417000 1.0080 0 + 4647 WT1 1216 TIP3 H2 HT 0.417000 1.0080 0 + 4648 WT1 1217 TIP3 OH2 OT -0.834000 15.9994 0 + 4649 WT1 1217 TIP3 H1 HT 0.417000 1.0080 0 + 4650 WT1 1217 TIP3 H2 HT 0.417000 1.0080 0 + 4651 WT1 1218 TIP3 OH2 OT -0.834000 15.9994 0 + 4652 WT1 1218 TIP3 H1 HT 0.417000 1.0080 0 + 4653 WT1 1218 TIP3 H2 HT 0.417000 1.0080 0 + 4654 WT1 1219 TIP3 OH2 OT -0.834000 15.9994 0 + 4655 WT1 1219 TIP3 H1 HT 0.417000 1.0080 0 + 4656 WT1 1219 TIP3 H2 HT 0.417000 1.0080 0 + 4657 WT1 1220 TIP3 OH2 OT -0.834000 15.9994 0 + 4658 WT1 1220 TIP3 H1 HT 0.417000 1.0080 0 + 4659 WT1 1220 TIP3 H2 HT 0.417000 1.0080 0 + 4660 WT1 1221 TIP3 OH2 OT -0.834000 15.9994 0 + 4661 WT1 1221 TIP3 H1 HT 0.417000 1.0080 0 + 4662 WT1 1221 TIP3 H2 HT 0.417000 1.0080 0 + 4663 WT1 1222 TIP3 OH2 OT -0.834000 15.9994 0 + 4664 WT1 1222 TIP3 H1 HT 0.417000 1.0080 0 + 4665 WT1 1222 TIP3 H2 HT 0.417000 1.0080 0 + 4666 WT1 1223 TIP3 OH2 OT -0.834000 15.9994 0 + 4667 WT1 1223 TIP3 H1 HT 0.417000 1.0080 0 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0.417000 1.0080 0 + 4690 WT1 1231 TIP3 OH2 OT -0.834000 15.9994 0 + 4691 WT1 1231 TIP3 H1 HT 0.417000 1.0080 0 + 4692 WT1 1231 TIP3 H2 HT 0.417000 1.0080 0 + 4693 WT1 1232 TIP3 OH2 OT -0.834000 15.9994 0 + 4694 WT1 1232 TIP3 H1 HT 0.417000 1.0080 0 + 4695 WT1 1232 TIP3 H2 HT 0.417000 1.0080 0 + 4696 WT1 1233 TIP3 OH2 OT -0.834000 15.9994 0 + 4697 WT1 1233 TIP3 H1 HT 0.417000 1.0080 0 + 4698 WT1 1233 TIP3 H2 HT 0.417000 1.0080 0 + 4699 WT1 1234 TIP3 OH2 OT -0.834000 15.9994 0 + 4700 WT1 1234 TIP3 H1 HT 0.417000 1.0080 0 + 4701 WT1 1234 TIP3 H2 HT 0.417000 1.0080 0 + 4702 WT1 1235 TIP3 OH2 OT -0.834000 15.9994 0 + 4703 WT1 1235 TIP3 H1 HT 0.417000 1.0080 0 + 4704 WT1 1235 TIP3 H2 HT 0.417000 1.0080 0 + 4705 WT1 1236 TIP3 OH2 OT -0.834000 15.9994 0 + 4706 WT1 1236 TIP3 H1 HT 0.417000 1.0080 0 + 4707 WT1 1236 TIP3 H2 HT 0.417000 1.0080 0 + 4708 WT1 1237 TIP3 OH2 OT -0.834000 15.9994 0 + 4709 WT1 1237 TIP3 H1 HT 0.417000 1.0080 0 + 4710 WT1 1237 TIP3 H2 HT 0.417000 1.0080 0 + 4711 WT1 1238 TIP3 OH2 OT -0.834000 15.9994 0 + 4712 WT1 1238 TIP3 H1 HT 0.417000 1.0080 0 + 4713 WT1 1238 TIP3 H2 HT 0.417000 1.0080 0 + 4714 WT1 1239 TIP3 OH2 OT -0.834000 15.9994 0 + 4715 WT1 1239 TIP3 H1 HT 0.417000 1.0080 0 + 4716 WT1 1239 TIP3 H2 HT 0.417000 1.0080 0 + 4717 WT1 1240 TIP3 OH2 OT -0.834000 15.9994 0 + 4718 WT1 1240 TIP3 H1 HT 0.417000 1.0080 0 + 4719 WT1 1240 TIP3 H2 HT 0.417000 1.0080 0 + 4720 WT1 1242 TIP3 OH2 OT -0.834000 15.9994 0 + 4721 WT1 1242 TIP3 H1 HT 0.417000 1.0080 0 + 4722 WT1 1242 TIP3 H2 HT 0.417000 1.0080 0 + 4723 WT1 1244 TIP3 OH2 OT -0.834000 15.9994 0 + 4724 WT1 1244 TIP3 H1 HT 0.417000 1.0080 0 + 4725 WT1 1244 TIP3 H2 HT 0.417000 1.0080 0 + 4726 WT1 1245 TIP3 OH2 OT -0.834000 15.9994 0 + 4727 WT1 1245 TIP3 H1 HT 0.417000 1.0080 0 + 4728 WT1 1245 TIP3 H2 HT 0.417000 1.0080 0 + 4729 WT1 1247 TIP3 OH2 OT -0.834000 15.9994 0 + 4730 WT1 1247 TIP3 H1 HT 0.417000 1.0080 0 + 4731 WT1 1247 TIP3 H2 HT 0.417000 1.0080 0 + 4732 WT1 1248 TIP3 OH2 OT -0.834000 15.9994 0 + 4733 WT1 1248 TIP3 H1 HT 0.417000 1.0080 0 + 4734 WT1 1248 TIP3 H2 HT 0.417000 1.0080 0 + 4735 WT1 1249 TIP3 OH2 OT -0.834000 15.9994 0 + 4736 WT1 1249 TIP3 H1 HT 0.417000 1.0080 0 + 4737 WT1 1249 TIP3 H2 HT 0.417000 1.0080 0 + 4738 WT1 1250 TIP3 OH2 OT -0.834000 15.9994 0 + 4739 WT1 1250 TIP3 H1 HT 0.417000 1.0080 0 + 4740 WT1 1250 TIP3 H2 HT 0.417000 1.0080 0 + 4741 WT1 1251 TIP3 OH2 OT -0.834000 15.9994 0 + 4742 WT1 1251 TIP3 H1 HT 0.417000 1.0080 0 + 4743 WT1 1251 TIP3 H2 HT 0.417000 1.0080 0 + 4744 WT1 1253 TIP3 OH2 OT -0.834000 15.9994 0 + 4745 WT1 1253 TIP3 H1 HT 0.417000 1.0080 0 + 4746 WT1 1253 TIP3 H2 HT 0.417000 1.0080 0 + 4747 WT1 1254 TIP3 OH2 OT -0.834000 15.9994 0 + 4748 WT1 1254 TIP3 H1 HT 0.417000 1.0080 0 + 4749 WT1 1254 TIP3 H2 HT 0.417000 1.0080 0 + 4750 WT1 1255 TIP3 OH2 OT -0.834000 15.9994 0 + 4751 WT1 1255 TIP3 H1 HT 0.417000 1.0080 0 + 4752 WT1 1255 TIP3 H2 HT 0.417000 1.0080 0 + 4753 WT1 1256 TIP3 OH2 OT -0.834000 15.9994 0 + 4754 WT1 1256 TIP3 H1 HT 0.417000 1.0080 0 + 4755 WT1 1256 TIP3 H2 HT 0.417000 1.0080 0 + 4756 WT1 1257 TIP3 OH2 OT -0.834000 15.9994 0 + 4757 WT1 1257 TIP3 H1 HT 0.417000 1.0080 0 + 4758 WT1 1257 TIP3 H2 HT 0.417000 1.0080 0 + 4759 WT1 1258 TIP3 OH2 OT -0.834000 15.9994 0 + 4760 WT1 1258 TIP3 H1 HT 0.417000 1.0080 0 + 4761 WT1 1258 TIP3 H2 HT 0.417000 1.0080 0 + 4762 WT1 1259 TIP3 OH2 OT -0.834000 15.9994 0 + 4763 WT1 1259 TIP3 H1 HT 0.417000 1.0080 0 + 4764 WT1 1259 TIP3 H2 HT 0.417000 1.0080 0 + 4765 WT1 1260 TIP3 OH2 OT -0.834000 15.9994 0 + 4766 WT1 1260 TIP3 H1 HT 0.417000 1.0080 0 + 4767 WT1 1260 TIP3 H2 HT 0.417000 1.0080 0 + 4768 WT1 1261 TIP3 OH2 OT -0.834000 15.9994 0 + 4769 WT1 1261 TIP3 H1 HT 0.417000 1.0080 0 + 4770 WT1 1261 TIP3 H2 HT 0.417000 1.0080 0 + 4771 WT1 1262 TIP3 OH2 OT -0.834000 15.9994 0 + 4772 WT1 1262 TIP3 H1 HT 0.417000 1.0080 0 + 4773 WT1 1262 TIP3 H2 HT 0.417000 1.0080 0 + 4774 WT1 1263 TIP3 OH2 OT -0.834000 15.9994 0 + 4775 WT1 1263 TIP3 H1 HT 0.417000 1.0080 0 + 4776 WT1 1263 TIP3 H2 HT 0.417000 1.0080 0 + 4777 WT1 1264 TIP3 OH2 OT -0.834000 15.9994 0 + 4778 WT1 1264 TIP3 H1 HT 0.417000 1.0080 0 + 4779 WT1 1264 TIP3 H2 HT 0.417000 1.0080 0 + 4780 WT1 1265 TIP3 OH2 OT -0.834000 15.9994 0 + 4781 WT1 1265 TIP3 H1 HT 0.417000 1.0080 0 + 4782 WT1 1265 TIP3 H2 HT 0.417000 1.0080 0 + 4783 WT1 1266 TIP3 OH2 OT -0.834000 15.9994 0 + 4784 WT1 1266 TIP3 H1 HT 0.417000 1.0080 0 + 4785 WT1 1266 TIP3 H2 HT 0.417000 1.0080 0 + 4786 WT1 1267 TIP3 OH2 OT -0.834000 15.9994 0 + 4787 WT1 1267 TIP3 H1 HT 0.417000 1.0080 0 + 4788 WT1 1267 TIP3 H2 HT 0.417000 1.0080 0 + 4789 WT1 1268 TIP3 OH2 OT -0.834000 15.9994 0 + 4790 WT1 1268 TIP3 H1 HT 0.417000 1.0080 0 + 4791 WT1 1268 TIP3 H2 HT 0.417000 1.0080 0 + 4792 WT1 1269 TIP3 OH2 OT -0.834000 15.9994 0 + 4793 WT1 1269 TIP3 H1 HT 0.417000 1.0080 0 + 4794 WT1 1269 TIP3 H2 HT 0.417000 1.0080 0 + 4795 WT1 1270 TIP3 OH2 OT -0.834000 15.9994 0 + 4796 WT1 1270 TIP3 H1 HT 0.417000 1.0080 0 + 4797 WT1 1270 TIP3 H2 HT 0.417000 1.0080 0 + 4798 WT1 1271 TIP3 OH2 OT -0.834000 15.9994 0 + 4799 WT1 1271 TIP3 H1 HT 0.417000 1.0080 0 + 4800 WT1 1271 TIP3 H2 HT 0.417000 1.0080 0 + 4801 WT1 1272 TIP3 OH2 OT -0.834000 15.9994 0 + 4802 WT1 1272 TIP3 H1 HT 0.417000 1.0080 0 + 4803 WT1 1272 TIP3 H2 HT 0.417000 1.0080 0 + 4804 WT1 1273 TIP3 OH2 OT -0.834000 15.9994 0 + 4805 WT1 1273 TIP3 H1 HT 0.417000 1.0080 0 + 4806 WT1 1273 TIP3 H2 HT 0.417000 1.0080 0 + 4807 WT1 1274 TIP3 OH2 OT -0.834000 15.9994 0 + 4808 WT1 1274 TIP3 H1 HT 0.417000 1.0080 0 + 4809 WT1 1274 TIP3 H2 HT 0.417000 1.0080 0 + 4810 WT1 1275 TIP3 OH2 OT -0.834000 15.9994 0 + 4811 WT1 1275 TIP3 H1 HT 0.417000 1.0080 0 + 4812 WT1 1275 TIP3 H2 HT 0.417000 1.0080 0 + 4813 WT1 1277 TIP3 OH2 OT -0.834000 15.9994 0 + 4814 WT1 1277 TIP3 H1 HT 0.417000 1.0080 0 + 4815 WT1 1277 TIP3 H2 HT 0.417000 1.0080 0 + 4816 WT1 1278 TIP3 OH2 OT -0.834000 15.9994 0 + 4817 WT1 1278 TIP3 H1 HT 0.417000 1.0080 0 + 4818 WT1 1278 TIP3 H2 HT 0.417000 1.0080 0 + 4819 WT1 1279 TIP3 OH2 OT -0.834000 15.9994 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TIP3 OH2 OT -0.834000 15.9994 0 + 4994 WT1 1342 TIP3 H1 HT 0.417000 1.0080 0 + 4995 WT1 1342 TIP3 H2 HT 0.417000 1.0080 0 + 4996 WT1 1343 TIP3 OH2 OT -0.834000 15.9994 0 + 4997 WT1 1343 TIP3 H1 HT 0.417000 1.0080 0 + 4998 WT1 1343 TIP3 H2 HT 0.417000 1.0080 0 + 4999 WT1 1344 TIP3 OH2 OT -0.834000 15.9994 0 + 5000 WT1 1344 TIP3 H1 HT 0.417000 1.0080 0 + 5001 WT1 1344 TIP3 H2 HT 0.417000 1.0080 0 + 5002 WT1 1345 TIP3 OH2 OT -0.834000 15.9994 0 + 5003 WT1 1345 TIP3 H1 HT 0.417000 1.0080 0 + 5004 WT1 1345 TIP3 H2 HT 0.417000 1.0080 0 + 5005 WT1 1346 TIP3 OH2 OT -0.834000 15.9994 0 + 5006 WT1 1346 TIP3 H1 HT 0.417000 1.0080 0 + 5007 WT1 1346 TIP3 H2 HT 0.417000 1.0080 0 + 5008 WT1 1347 TIP3 OH2 OT -0.834000 15.9994 0 + 5009 WT1 1347 TIP3 H1 HT 0.417000 1.0080 0 + 5010 WT1 1347 TIP3 H2 HT 0.417000 1.0080 0 + 5011 WT1 1348 TIP3 OH2 OT -0.834000 15.9994 0 + 5012 WT1 1348 TIP3 H1 HT 0.417000 1.0080 0 + 5013 WT1 1348 TIP3 H2 HT 0.417000 1.0080 0 + 5014 WT1 1349 TIP3 OH2 OT -0.834000 15.9994 0 + 5015 WT1 1349 TIP3 H1 HT 0.417000 1.0080 0 + 5016 WT1 1349 TIP3 H2 HT 0.417000 1.0080 0 + 5017 WT1 1350 TIP3 OH2 OT -0.834000 15.9994 0 + 5018 WT1 1350 TIP3 H1 HT 0.417000 1.0080 0 + 5019 WT1 1350 TIP3 H2 HT 0.417000 1.0080 0 + 5020 WT1 1352 TIP3 OH2 OT -0.834000 15.9994 0 + 5021 WT1 1352 TIP3 H1 HT 0.417000 1.0080 0 + 5022 WT1 1352 TIP3 H2 HT 0.417000 1.0080 0 + 5023 WT1 1353 TIP3 OH2 OT -0.834000 15.9994 0 + 5024 WT1 1353 TIP3 H1 HT 0.417000 1.0080 0 + 5025 WT1 1353 TIP3 H2 HT 0.417000 1.0080 0 + 5026 WT1 1354 TIP3 OH2 OT -0.834000 15.9994 0 + 5027 WT1 1354 TIP3 H1 HT 0.417000 1.0080 0 + 5028 WT1 1354 TIP3 H2 HT 0.417000 1.0080 0 + 5029 WT1 1355 TIP3 OH2 OT -0.834000 15.9994 0 + 5030 WT1 1355 TIP3 H1 HT 0.417000 1.0080 0 + 5031 WT1 1355 TIP3 H2 HT 0.417000 1.0080 0 + 5032 WT1 1356 TIP3 OH2 OT -0.834000 15.9994 0 + 5033 WT1 1356 TIP3 H1 HT 0.417000 1.0080 0 + 5034 WT1 1356 TIP3 H2 HT 0.417000 1.0080 0 + 5035 WT1 1357 TIP3 OH2 OT -0.834000 15.9994 0 + 5036 WT1 1357 TIP3 H1 HT 0.417000 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HT 0.417000 1.0080 0 + 5059 WT1 1367 TIP3 OH2 OT -0.834000 15.9994 0 + 5060 WT1 1367 TIP3 H1 HT 0.417000 1.0080 0 + 5061 WT1 1367 TIP3 H2 HT 0.417000 1.0080 0 + 5062 WT1 1368 TIP3 OH2 OT -0.834000 15.9994 0 + 5063 WT1 1368 TIP3 H1 HT 0.417000 1.0080 0 + 5064 WT1 1368 TIP3 H2 HT 0.417000 1.0080 0 + 5065 WT1 1369 TIP3 OH2 OT -0.834000 15.9994 0 + 5066 WT1 1369 TIP3 H1 HT 0.417000 1.0080 0 + 5067 WT1 1369 TIP3 H2 HT 0.417000 1.0080 0 + 5068 WT1 1370 TIP3 OH2 OT -0.834000 15.9994 0 + 5069 WT1 1370 TIP3 H1 HT 0.417000 1.0080 0 + 5070 WT1 1370 TIP3 H2 HT 0.417000 1.0080 0 + 5071 WT1 1371 TIP3 OH2 OT -0.834000 15.9994 0 + 5072 WT1 1371 TIP3 H1 HT 0.417000 1.0080 0 + 5073 WT1 1371 TIP3 H2 HT 0.417000 1.0080 0 + 5074 WT1 1372 TIP3 OH2 OT -0.834000 15.9994 0 + 5075 WT1 1372 TIP3 H1 HT 0.417000 1.0080 0 + 5076 WT1 1372 TIP3 H2 HT 0.417000 1.0080 0 + 5077 WT1 1373 TIP3 OH2 OT -0.834000 15.9994 0 + 5078 WT1 1373 TIP3 H1 HT 0.417000 1.0080 0 + 5079 WT1 1373 TIP3 H2 HT 0.417000 1.0080 0 + 5080 WT1 1374 TIP3 OH2 OT -0.834000 15.9994 0 + 5081 WT1 1374 TIP3 H1 HT 0.417000 1.0080 0 + 5082 WT1 1374 TIP3 H2 HT 0.417000 1.0080 0 + 5083 WT1 1375 TIP3 OH2 OT -0.834000 15.9994 0 + 5084 WT1 1375 TIP3 H1 HT 0.417000 1.0080 0 + 5085 WT1 1375 TIP3 H2 HT 0.417000 1.0080 0 + 5086 WT1 1376 TIP3 OH2 OT -0.834000 15.9994 0 + 5087 WT1 1376 TIP3 H1 HT 0.417000 1.0080 0 + 5088 WT1 1376 TIP3 H2 HT 0.417000 1.0080 0 + 5089 WT1 1377 TIP3 OH2 OT -0.834000 15.9994 0 + 5090 WT1 1377 TIP3 H1 HT 0.417000 1.0080 0 + 5091 WT1 1377 TIP3 H2 HT 0.417000 1.0080 0 + 5092 WT1 1378 TIP3 OH2 OT -0.834000 15.9994 0 + 5093 WT1 1378 TIP3 H1 HT 0.417000 1.0080 0 + 5094 WT1 1378 TIP3 H2 HT 0.417000 1.0080 0 + 5095 WT1 1379 TIP3 OH2 OT -0.834000 15.9994 0 + 5096 WT1 1379 TIP3 H1 HT 0.417000 1.0080 0 + 5097 WT1 1379 TIP3 H2 HT 0.417000 1.0080 0 + 5098 WT1 1380 TIP3 OH2 OT -0.834000 15.9994 0 + 5099 WT1 1380 TIP3 H1 HT 0.417000 1.0080 0 + 5100 WT1 1380 TIP3 H2 HT 0.417000 1.0080 0 + 5101 WT1 1381 TIP3 OH2 OT -0.834000 15.9994 0 + 5102 WT1 1381 TIP3 H1 HT 0.417000 1.0080 0 + 5103 WT1 1381 TIP3 H2 HT 0.417000 1.0080 0 + 5104 WT1 1382 TIP3 OH2 OT -0.834000 15.9994 0 + 5105 WT1 1382 TIP3 H1 HT 0.417000 1.0080 0 + 5106 WT1 1382 TIP3 H2 HT 0.417000 1.0080 0 + 5107 WT1 1383 TIP3 OH2 OT -0.834000 15.9994 0 + 5108 WT1 1383 TIP3 H1 HT 0.417000 1.0080 0 + 5109 WT1 1383 TIP3 H2 HT 0.417000 1.0080 0 + 5110 WT1 1384 TIP3 OH2 OT -0.834000 15.9994 0 + 5111 WT1 1384 TIP3 H1 HT 0.417000 1.0080 0 + 5112 WT1 1384 TIP3 H2 HT 0.417000 1.0080 0 + 5113 WT1 1387 TIP3 OH2 OT -0.834000 15.9994 0 + 5114 WT1 1387 TIP3 H1 HT 0.417000 1.0080 0 + 5115 WT1 1387 TIP3 H2 HT 0.417000 1.0080 0 + 5116 WT1 1388 TIP3 OH2 OT -0.834000 15.9994 0 + 5117 WT1 1388 TIP3 H1 HT 0.417000 1.0080 0 + 5118 WT1 1388 TIP3 H2 HT 0.417000 1.0080 0 + 5119 WT1 1389 TIP3 OH2 OT -0.834000 15.9994 0 + 5120 WT1 1389 TIP3 H1 HT 0.417000 1.0080 0 + 5121 WT1 1389 TIP3 H2 HT 0.417000 1.0080 0 + 5122 WT1 1390 TIP3 OH2 OT -0.834000 15.9994 0 + 5123 WT1 1390 TIP3 H1 HT 0.417000 1.0080 0 + 5124 WT1 1390 TIP3 H2 HT 0.417000 1.0080 0 + 5125 WT1 1392 TIP3 OH2 OT -0.834000 15.9994 0 + 5126 WT1 1392 TIP3 H1 HT 0.417000 1.0080 0 + 5127 WT1 1392 TIP3 H2 HT 0.417000 1.0080 0 + 5128 WT1 1394 TIP3 OH2 OT -0.834000 15.9994 0 + 5129 WT1 1394 TIP3 H1 HT 0.417000 1.0080 0 + 5130 WT1 1394 TIP3 H2 HT 0.417000 1.0080 0 + 5131 WT1 1395 TIP3 OH2 OT -0.834000 15.9994 0 + 5132 WT1 1395 TIP3 H1 HT 0.417000 1.0080 0 + 5133 WT1 1395 TIP3 H2 HT 0.417000 1.0080 0 + 5134 WT1 1396 TIP3 OH2 OT -0.834000 15.9994 0 + 5135 WT1 1396 TIP3 H1 HT 0.417000 1.0080 0 + 5136 WT1 1396 TIP3 H2 HT 0.417000 1.0080 0 + 5137 WT1 1397 TIP3 OH2 OT -0.834000 15.9994 0 + 5138 WT1 1397 TIP3 H1 HT 0.417000 1.0080 0 + 5139 WT1 1397 TIP3 H2 HT 0.417000 1.0080 0 + 5140 WT1 1398 TIP3 OH2 OT -0.834000 15.9994 0 + 5141 WT1 1398 TIP3 H1 HT 0.417000 1.0080 0 + 5142 WT1 1398 TIP3 H2 HT 0.417000 1.0080 0 + 5143 WT1 1399 TIP3 OH2 OT -0.834000 15.9994 0 + 5144 WT1 1399 TIP3 H1 HT 0.417000 1.0080 0 + 5145 WT1 1399 TIP3 H2 HT 0.417000 1.0080 0 + 5146 WT1 1400 TIP3 OH2 OT -0.834000 15.9994 0 + 5147 WT1 1400 TIP3 H1 HT 0.417000 1.0080 0 + 5148 WT1 1400 TIP3 H2 HT 0.417000 1.0080 0 + 5149 WT1 1401 TIP3 OH2 OT -0.834000 15.9994 0 + 5150 WT1 1401 TIP3 H1 HT 0.417000 1.0080 0 + 5151 WT1 1401 TIP3 H2 HT 0.417000 1.0080 0 + 5152 WT1 1402 TIP3 OH2 OT -0.834000 15.9994 0 + 5153 WT1 1402 TIP3 H1 HT 0.417000 1.0080 0 + 5154 WT1 1402 TIP3 H2 HT 0.417000 1.0080 0 + 5155 WT1 1404 TIP3 OH2 OT -0.834000 15.9994 0 + 5156 WT1 1404 TIP3 H1 HT 0.417000 1.0080 0 + 5157 WT1 1404 TIP3 H2 HT 0.417000 1.0080 0 + 5158 WT1 1405 TIP3 OH2 OT -0.834000 15.9994 0 + 5159 WT1 1405 TIP3 H1 HT 0.417000 1.0080 0 + 5160 WT1 1405 TIP3 H2 HT 0.417000 1.0080 0 + 5161 WT1 1406 TIP3 OH2 OT -0.834000 15.9994 0 + 5162 WT1 1406 TIP3 H1 HT 0.417000 1.0080 0 + 5163 WT1 1406 TIP3 H2 HT 0.417000 1.0080 0 + 5164 WT1 1407 TIP3 OH2 OT -0.834000 15.9994 0 + 5165 WT1 1407 TIP3 H1 HT 0.417000 1.0080 0 + 5166 WT1 1407 TIP3 H2 HT 0.417000 1.0080 0 + 5167 WT1 1408 TIP3 OH2 OT -0.834000 15.9994 0 + 5168 WT1 1408 TIP3 H1 HT 0.417000 1.0080 0 + 5169 WT1 1408 TIP3 H2 HT 0.417000 1.0080 0 + 5170 WT1 1409 TIP3 OH2 OT -0.834000 15.9994 0 + 5171 WT1 1409 TIP3 H1 HT 0.417000 1.0080 0 + 5172 WT1 1409 TIP3 H2 HT 0.417000 1.0080 0 + 5173 WT1 1410 TIP3 OH2 OT -0.834000 15.9994 0 + 5174 WT1 1410 TIP3 H1 HT 0.417000 1.0080 0 + 5175 WT1 1410 TIP3 H2 HT 0.417000 1.0080 0 + 5176 WT1 1411 TIP3 OH2 OT -0.834000 15.9994 0 + 5177 WT1 1411 TIP3 H1 HT 0.417000 1.0080 0 + 5178 WT1 1411 TIP3 H2 HT 0.417000 1.0080 0 + 5179 WT1 1412 TIP3 OH2 OT -0.834000 15.9994 0 + 5180 WT1 1412 TIP3 H1 HT 0.417000 1.0080 0 + 5181 WT1 1412 TIP3 H2 HT 0.417000 1.0080 0 + 5182 WT1 1413 TIP3 OH2 OT -0.834000 15.9994 0 + 5183 WT1 1413 TIP3 H1 HT 0.417000 1.0080 0 + 5184 WT1 1413 TIP3 H2 HT 0.417000 1.0080 0 + 5185 WT1 1414 TIP3 OH2 OT -0.834000 15.9994 0 + 5186 WT1 1414 TIP3 H1 HT 0.417000 1.0080 0 + 5187 WT1 1414 TIP3 H2 HT 0.417000 1.0080 0 + 5188 WT1 1415 TIP3 OH2 OT -0.834000 15.9994 0 + 5189 WT1 1415 TIP3 H1 HT 0.417000 1.0080 0 + 5190 WT1 1415 TIP3 H2 HT 0.417000 1.0080 0 + 5191 WT1 1416 TIP3 OH2 OT -0.834000 15.9994 0 + 5192 WT1 1416 TIP3 H1 HT 0.417000 1.0080 0 + 5193 WT1 1416 TIP3 H2 HT 0.417000 1.0080 0 + 5194 WT1 1417 TIP3 OH2 OT -0.834000 15.9994 0 + 5195 WT1 1417 TIP3 H1 HT 0.417000 1.0080 0 + 5196 WT1 1417 TIP3 H2 HT 0.417000 1.0080 0 + 5197 WT1 1418 TIP3 OH2 OT -0.834000 15.9994 0 + 5198 WT1 1418 TIP3 H1 HT 0.417000 1.0080 0 + 5199 WT1 1418 TIP3 H2 HT 0.417000 1.0080 0 + 5200 WT1 1419 TIP3 OH2 OT -0.834000 15.9994 0 + 5201 WT1 1419 TIP3 H1 HT 0.417000 1.0080 0 + 5202 WT1 1419 TIP3 H2 HT 0.417000 1.0080 0 + 5203 WT1 1421 TIP3 OH2 OT -0.834000 15.9994 0 + 5204 WT1 1421 TIP3 H1 HT 0.417000 1.0080 0 + 5205 WT1 1421 TIP3 H2 HT 0.417000 1.0080 0 + 5206 WT1 1422 TIP3 OH2 OT -0.834000 15.9994 0 + 5207 WT1 1422 TIP3 H1 HT 0.417000 1.0080 0 + 5208 WT1 1422 TIP3 H2 HT 0.417000 1.0080 0 + 5209 WT1 1423 TIP3 OH2 OT -0.834000 15.9994 0 + 5210 WT1 1423 TIP3 H1 HT 0.417000 1.0080 0 + 5211 WT1 1423 TIP3 H2 HT 0.417000 1.0080 0 + 5212 WT1 1424 TIP3 OH2 OT -0.834000 15.9994 0 + 5213 WT1 1424 TIP3 H1 HT 0.417000 1.0080 0 + 5214 WT1 1424 TIP3 H2 HT 0.417000 1.0080 0 + 5215 WT1 1426 TIP3 OH2 OT -0.834000 15.9994 0 + 5216 WT1 1426 TIP3 H1 HT 0.417000 1.0080 0 + 5217 WT1 1426 TIP3 H2 HT 0.417000 1.0080 0 + 5218 WT1 1428 TIP3 OH2 OT -0.834000 15.9994 0 + 5219 WT1 1428 TIP3 H1 HT 0.417000 1.0080 0 + 5220 WT1 1428 TIP3 H2 HT 0.417000 1.0080 0 + 5221 WT1 1429 TIP3 OH2 OT -0.834000 15.9994 0 + 5222 WT1 1429 TIP3 H1 HT 0.417000 1.0080 0 + 5223 WT1 1429 TIP3 H2 HT 0.417000 1.0080 0 + 5224 WT1 1430 TIP3 OH2 OT -0.834000 15.9994 0 + 5225 WT1 1430 TIP3 H1 HT 0.417000 1.0080 0 + 5226 WT1 1430 TIP3 H2 HT 0.417000 1.0080 0 + 5227 WT1 1431 TIP3 OH2 OT -0.834000 15.9994 0 + 5228 WT1 1431 TIP3 H1 HT 0.417000 1.0080 0 + 5229 WT1 1431 TIP3 H2 HT 0.417000 1.0080 0 + 5230 WT1 1432 TIP3 OH2 OT -0.834000 15.9994 0 + 5231 WT1 1432 TIP3 H1 HT 0.417000 1.0080 0 + 5232 WT1 1432 TIP3 H2 HT 0.417000 1.0080 0 + 5233 WT1 1433 TIP3 OH2 OT -0.834000 15.9994 0 + 5234 WT1 1433 TIP3 H1 HT 0.417000 1.0080 0 + 5235 WT1 1433 TIP3 H2 HT 0.417000 1.0080 0 + 5236 WT1 1434 TIP3 OH2 OT -0.834000 15.9994 0 + 5237 WT1 1434 TIP3 H1 HT 0.417000 1.0080 0 + 5238 WT1 1434 TIP3 H2 HT 0.417000 1.0080 0 + 5239 WT1 1435 TIP3 OH2 OT -0.834000 15.9994 0 + 5240 WT1 1435 TIP3 H1 HT 0.417000 1.0080 0 + 5241 WT1 1435 TIP3 H2 HT 0.417000 1.0080 0 + 5242 WT1 1436 TIP3 OH2 OT -0.834000 15.9994 0 + 5243 WT1 1436 TIP3 H1 HT 0.417000 1.0080 0 + 5244 WT1 1436 TIP3 H2 HT 0.417000 1.0080 0 + 5245 WT1 1437 TIP3 OH2 OT -0.834000 15.9994 0 + 5246 WT1 1437 TIP3 H1 HT 0.417000 1.0080 0 + 5247 WT1 1437 TIP3 H2 HT 0.417000 1.0080 0 + 5248 WT1 1438 TIP3 OH2 OT -0.834000 15.9994 0 + 5249 WT1 1438 TIP3 H1 HT 0.417000 1.0080 0 + 5250 WT1 1438 TIP3 H2 HT 0.417000 1.0080 0 + 5251 WT1 1439 TIP3 OH2 OT -0.834000 15.9994 0 + 5252 WT1 1439 TIP3 H1 HT 0.417000 1.0080 0 + 5253 WT1 1439 TIP3 H2 HT 0.417000 1.0080 0 + 5254 WT1 1440 TIP3 OH2 OT -0.834000 15.9994 0 + 5255 WT1 1440 TIP3 H1 HT 0.417000 1.0080 0 + 5256 WT1 1440 TIP3 H2 HT 0.417000 1.0080 0 + 5257 WT1 1441 TIP3 OH2 OT -0.834000 15.9994 0 + 5258 WT1 1441 TIP3 H1 HT 0.417000 1.0080 0 + 5259 WT1 1441 TIP3 H2 HT 0.417000 1.0080 0 + 5260 WT1 1442 TIP3 OH2 OT -0.834000 15.9994 0 + 5261 WT1 1442 TIP3 H1 HT 0.417000 1.0080 0 + 5262 WT1 1442 TIP3 H2 HT 0.417000 1.0080 0 + 5263 WT1 1443 TIP3 OH2 OT -0.834000 15.9994 0 + 5264 WT1 1443 TIP3 H1 HT 0.417000 1.0080 0 + 5265 WT1 1443 TIP3 H2 HT 0.417000 1.0080 0 + 5266 WT1 1444 TIP3 OH2 OT -0.834000 15.9994 0 + 5267 WT1 1444 TIP3 H1 HT 0.417000 1.0080 0 + 5268 WT1 1444 TIP3 H2 HT 0.417000 1.0080 0 + 5269 WT1 1445 TIP3 OH2 OT -0.834000 15.9994 0 + 5270 WT1 1445 TIP3 H1 HT 0.417000 1.0080 0 + 5271 WT1 1445 TIP3 H2 HT 0.417000 1.0080 0 + 5272 WT1 1446 TIP3 OH2 OT -0.834000 15.9994 0 + 5273 WT1 1446 TIP3 H1 HT 0.417000 1.0080 0 + 5274 WT1 1446 TIP3 H2 HT 0.417000 1.0080 0 + 5275 WT1 1447 TIP3 OH2 OT -0.834000 15.9994 0 + 5276 WT1 1447 TIP3 H1 HT 0.417000 1.0080 0 + 5277 WT1 1447 TIP3 H2 HT 0.417000 1.0080 0 + 5278 WT1 1448 TIP3 OH2 OT -0.834000 15.9994 0 + 5279 WT1 1448 TIP3 H1 HT 0.417000 1.0080 0 + 5280 WT1 1448 TIP3 H2 HT 0.417000 1.0080 0 + 5281 WT1 1449 TIP3 OH2 OT -0.834000 15.9994 0 + 5282 WT1 1449 TIP3 H1 HT 0.417000 1.0080 0 + 5283 WT1 1449 TIP3 H2 HT 0.417000 1.0080 0 + 5284 WT1 1450 TIP3 OH2 OT -0.834000 15.9994 0 + 5285 WT1 1450 TIP3 H1 HT 0.417000 1.0080 0 + 5286 WT1 1450 TIP3 H2 HT 0.417000 1.0080 0 + 5287 WT1 1451 TIP3 OH2 OT -0.834000 15.9994 0 + 5288 WT1 1451 TIP3 H1 HT 0.417000 1.0080 0 + 5289 WT1 1451 TIP3 H2 HT 0.417000 1.0080 0 + 5290 WT1 1453 TIP3 OH2 OT -0.834000 15.9994 0 + 5291 WT1 1453 TIP3 H1 HT 0.417000 1.0080 0 + 5292 WT1 1453 TIP3 H2 HT 0.417000 1.0080 0 + 5293 WT1 1454 TIP3 OH2 OT -0.834000 15.9994 0 + 5294 WT1 1454 TIP3 H1 HT 0.417000 1.0080 0 + 5295 WT1 1454 TIP3 H2 HT 0.417000 1.0080 0 + 5296 WT1 1455 TIP3 OH2 OT -0.834000 15.9994 0 + 5297 WT1 1455 TIP3 H1 HT 0.417000 1.0080 0 + 5298 WT1 1455 TIP3 H2 HT 0.417000 1.0080 0 + 5299 WT1 1456 TIP3 OH2 OT -0.834000 15.9994 0 + 5300 WT1 1456 TIP3 H1 HT 0.417000 1.0080 0 + 5301 WT1 1456 TIP3 H2 HT 0.417000 1.0080 0 + 5302 WT1 1457 TIP3 OH2 OT -0.834000 15.9994 0 + 5303 WT1 1457 TIP3 H1 HT 0.417000 1.0080 0 + 5304 WT1 1457 TIP3 H2 HT 0.417000 1.0080 0 + 5305 WT1 1458 TIP3 OH2 OT -0.834000 15.9994 0 + 5306 WT1 1458 TIP3 H1 HT 0.417000 1.0080 0 + 5307 WT1 1458 TIP3 H2 HT 0.417000 1.0080 0 + 5308 WT1 1459 TIP3 OH2 OT -0.834000 15.9994 0 + 5309 WT1 1459 TIP3 H1 HT 0.417000 1.0080 0 + 5310 WT1 1459 TIP3 H2 HT 0.417000 1.0080 0 + 5311 WT1 1460 TIP3 OH2 OT -0.834000 15.9994 0 + 5312 WT1 1460 TIP3 H1 HT 0.417000 1.0080 0 + 5313 WT1 1460 TIP3 H2 HT 0.417000 1.0080 0 + 5314 WT1 1461 TIP3 OH2 OT -0.834000 15.9994 0 + 5315 WT1 1461 TIP3 H1 HT 0.417000 1.0080 0 + 5316 WT1 1461 TIP3 H2 HT 0.417000 1.0080 0 + 5317 WT1 1462 TIP3 OH2 OT -0.834000 15.9994 0 + 5318 WT1 1462 TIP3 H1 HT 0.417000 1.0080 0 + 5319 WT1 1462 TIP3 H2 HT 0.417000 1.0080 0 + 5320 WT1 1463 TIP3 OH2 OT -0.834000 15.9994 0 + 5321 WT1 1463 TIP3 H1 HT 0.417000 1.0080 0 + 5322 WT1 1463 TIP3 H2 HT 0.417000 1.0080 0 + 5323 WT1 1464 TIP3 OH2 OT -0.834000 15.9994 0 + 5324 WT1 1464 TIP3 H1 HT 0.417000 1.0080 0 + 5325 WT1 1464 TIP3 H2 HT 0.417000 1.0080 0 + 5326 WT1 1465 TIP3 OH2 OT -0.834000 15.9994 0 + 5327 WT1 1465 TIP3 H1 HT 0.417000 1.0080 0 + 5328 WT1 1465 TIP3 H2 HT 0.417000 1.0080 0 + 5329 WT1 1466 TIP3 OH2 OT -0.834000 15.9994 0 + 5330 WT1 1466 TIP3 H1 HT 0.417000 1.0080 0 + 5331 WT1 1466 TIP3 H2 HT 0.417000 1.0080 0 + 5332 WT1 1467 TIP3 OH2 OT -0.834000 15.9994 0 + 5333 WT1 1467 TIP3 H1 HT 0.417000 1.0080 0 + 5334 WT1 1467 TIP3 H2 HT 0.417000 1.0080 0 + 5335 WT1 1468 TIP3 OH2 OT -0.834000 15.9994 0 + 5336 WT1 1468 TIP3 H1 HT 0.417000 1.0080 0 + 5337 WT1 1468 TIP3 H2 HT 0.417000 1.0080 0 + 5338 WT1 1469 TIP3 OH2 OT -0.834000 15.9994 0 + 5339 WT1 1469 TIP3 H1 HT 0.417000 1.0080 0 + 5340 WT1 1469 TIP3 H2 HT 0.417000 1.0080 0 + 5341 WT1 1470 TIP3 OH2 OT -0.834000 15.9994 0 + 5342 WT1 1470 TIP3 H1 HT 0.417000 1.0080 0 + 5343 WT1 1470 TIP3 H2 HT 0.417000 1.0080 0 + 5344 WT1 1471 TIP3 OH2 OT -0.834000 15.9994 0 + 5345 WT1 1471 TIP3 H1 HT 0.417000 1.0080 0 + 5346 WT1 1471 TIP3 H2 HT 0.417000 1.0080 0 + 5347 WT1 1472 TIP3 OH2 OT -0.834000 15.9994 0 + 5348 WT1 1472 TIP3 H1 HT 0.417000 1.0080 0 + 5349 WT1 1472 TIP3 H2 HT 0.417000 1.0080 0 + 5350 WT1 1473 TIP3 OH2 OT -0.834000 15.9994 0 + 5351 WT1 1473 TIP3 H1 HT 0.417000 1.0080 0 + 5352 WT1 1473 TIP3 H2 HT 0.417000 1.0080 0 + 5353 WT1 1474 TIP3 OH2 OT -0.834000 15.9994 0 + 5354 WT1 1474 TIP3 H1 HT 0.417000 1.0080 0 + 5355 WT1 1474 TIP3 H2 HT 0.417000 1.0080 0 + 5356 WT1 1475 TIP3 OH2 OT -0.834000 15.9994 0 + 5357 WT1 1475 TIP3 H1 HT 0.417000 1.0080 0 + 5358 WT1 1475 TIP3 H2 HT 0.417000 1.0080 0 + 5359 WT1 1476 TIP3 OH2 OT -0.834000 15.9994 0 + 5360 WT1 1476 TIP3 H1 HT 0.417000 1.0080 0 + 5361 WT1 1476 TIP3 H2 HT 0.417000 1.0080 0 + 5362 WT1 1477 TIP3 OH2 OT -0.834000 15.9994 0 + 5363 WT1 1477 TIP3 H1 HT 0.417000 1.0080 0 + 5364 WT1 1477 TIP3 H2 HT 0.417000 1.0080 0 + 5365 WT1 1478 TIP3 OH2 OT -0.834000 15.9994 0 + 5366 WT1 1478 TIP3 H1 HT 0.417000 1.0080 0 + 5367 WT1 1478 TIP3 H2 HT 0.417000 1.0080 0 + 5368 WT1 1479 TIP3 OH2 OT -0.834000 15.9994 0 + 5369 WT1 1479 TIP3 H1 HT 0.417000 1.0080 0 + 5370 WT1 1479 TIP3 H2 HT 0.417000 1.0080 0 + 5371 WT1 1480 TIP3 OH2 OT -0.834000 15.9994 0 + 5372 WT1 1480 TIP3 H1 HT 0.417000 1.0080 0 + 5373 WT1 1480 TIP3 H2 HT 0.417000 1.0080 0 + 5374 WT1 1481 TIP3 OH2 OT -0.834000 15.9994 0 + 5375 WT1 1481 TIP3 H1 HT 0.417000 1.0080 0 + 5376 WT1 1481 TIP3 H2 HT 0.417000 1.0080 0 + 5377 WT1 1482 TIP3 OH2 OT -0.834000 15.9994 0 + 5378 WT1 1482 TIP3 H1 HT 0.417000 1.0080 0 + 5379 WT1 1482 TIP3 H2 HT 0.417000 1.0080 0 + 5380 WT1 1483 TIP3 OH2 OT -0.834000 15.9994 0 + 5381 WT1 1483 TIP3 H1 HT 0.417000 1.0080 0 + 5382 WT1 1483 TIP3 H2 HT 0.417000 1.0080 0 + 5383 WT1 1484 TIP3 OH2 OT -0.834000 15.9994 0 + 5384 WT1 1484 TIP3 H1 HT 0.417000 1.0080 0 + 5385 WT1 1484 TIP3 H2 HT 0.417000 1.0080 0 + 5386 WT1 1485 TIP3 OH2 OT -0.834000 15.9994 0 + 5387 WT1 1485 TIP3 H1 HT 0.417000 1.0080 0 + 5388 WT1 1485 TIP3 H2 HT 0.417000 1.0080 0 + 5389 WT1 1486 TIP3 OH2 OT -0.834000 15.9994 0 + 5390 WT1 1486 TIP3 H1 HT 0.417000 1.0080 0 + 5391 WT1 1486 TIP3 H2 HT 0.417000 1.0080 0 + 5392 WT1 1487 TIP3 OH2 OT -0.834000 15.9994 0 + 5393 WT1 1487 TIP3 H1 HT 0.417000 1.0080 0 + 5394 WT1 1487 TIP3 H2 HT 0.417000 1.0080 0 + 5395 WT1 1488 TIP3 OH2 OT -0.834000 15.9994 0 + 5396 WT1 1488 TIP3 H1 HT 0.417000 1.0080 0 + 5397 WT1 1488 TIP3 H2 HT 0.417000 1.0080 0 + 5398 WT1 1489 TIP3 OH2 OT -0.834000 15.9994 0 + 5399 WT1 1489 TIP3 H1 HT 0.417000 1.0080 0 + 5400 WT1 1489 TIP3 H2 HT 0.417000 1.0080 0 + 5401 WT1 1490 TIP3 OH2 OT -0.834000 15.9994 0 + 5402 WT1 1490 TIP3 H1 HT 0.417000 1.0080 0 + 5403 WT1 1490 TIP3 H2 HT 0.417000 1.0080 0 + 5404 WT1 1491 TIP3 OH2 OT -0.834000 15.9994 0 + 5405 WT1 1491 TIP3 H1 HT 0.417000 1.0080 0 + 5406 WT1 1491 TIP3 H2 HT 0.417000 1.0080 0 + 5407 WT1 1492 TIP3 OH2 OT -0.834000 15.9994 0 + 5408 WT1 1492 TIP3 H1 HT 0.417000 1.0080 0 + 5409 WT1 1492 TIP3 H2 HT 0.417000 1.0080 0 + 5410 WT1 1493 TIP3 OH2 OT -0.834000 15.9994 0 + 5411 WT1 1493 TIP3 H1 HT 0.417000 1.0080 0 + 5412 WT1 1493 TIP3 H2 HT 0.417000 1.0080 0 + 5413 WT1 1494 TIP3 OH2 OT -0.834000 15.9994 0 + 5414 WT1 1494 TIP3 H1 HT 0.417000 1.0080 0 + 5415 WT1 1494 TIP3 H2 HT 0.417000 1.0080 0 + 5416 WT1 1495 TIP3 OH2 OT -0.834000 15.9994 0 + 5417 WT1 1495 TIP3 H1 HT 0.417000 1.0080 0 + 5418 WT1 1495 TIP3 H2 HT 0.417000 1.0080 0 + 5419 WT1 1496 TIP3 OH2 OT -0.834000 15.9994 0 + 5420 WT1 1496 TIP3 H1 HT 0.417000 1.0080 0 + 5421 WT1 1496 TIP3 H2 HT 0.417000 1.0080 0 + 5422 WT1 1497 TIP3 OH2 OT -0.834000 15.9994 0 + 5423 WT1 1497 TIP3 H1 HT 0.417000 1.0080 0 + 5424 WT1 1497 TIP3 H2 HT 0.417000 1.0080 0 + 5425 WT1 1498 TIP3 OH2 OT -0.834000 15.9994 0 + 5426 WT1 1498 TIP3 H1 HT 0.417000 1.0080 0 + 5427 WT1 1498 TIP3 H2 HT 0.417000 1.0080 0 + 5428 WT1 1499 TIP3 OH2 OT -0.834000 15.9994 0 + 5429 WT1 1499 TIP3 H1 HT 0.417000 1.0080 0 + 5430 WT1 1499 TIP3 H2 HT 0.417000 1.0080 0 + 5431 WT1 1500 TIP3 OH2 OT -0.834000 15.9994 0 + 5432 WT1 1500 TIP3 H1 HT 0.417000 1.0080 0 + 5433 WT1 1500 TIP3 H2 HT 0.417000 1.0080 0 + 5434 WT1 1501 TIP3 OH2 OT -0.834000 15.9994 0 + 5435 WT1 1501 TIP3 H1 HT 0.417000 1.0080 0 + 5436 WT1 1501 TIP3 H2 HT 0.417000 1.0080 0 + 5437 WT1 1502 TIP3 OH2 OT -0.834000 15.9994 0 + 5438 WT1 1502 TIP3 H1 HT 0.417000 1.0080 0 + 5439 WT1 1502 TIP3 H2 HT 0.417000 1.0080 0 + 5440 WT1 1504 TIP3 OH2 OT -0.834000 15.9994 0 + 5441 WT1 1504 TIP3 H1 HT 0.417000 1.0080 0 + 5442 WT1 1504 TIP3 H2 HT 0.417000 1.0080 0 + 5443 WT1 1505 TIP3 OH2 OT -0.834000 15.9994 0 + 5444 WT1 1505 TIP3 H1 HT 0.417000 1.0080 0 + 5445 WT1 1505 TIP3 H2 HT 0.417000 1.0080 0 + 5446 WT1 1507 TIP3 OH2 OT -0.834000 15.9994 0 + 5447 WT1 1507 TIP3 H1 HT 0.417000 1.0080 0 + 5448 WT1 1507 TIP3 H2 HT 0.417000 1.0080 0 + 5449 WT1 1508 TIP3 OH2 OT -0.834000 15.9994 0 + 5450 WT1 1508 TIP3 H1 HT 0.417000 1.0080 0 + 5451 WT1 1508 TIP3 H2 HT 0.417000 1.0080 0 + 5452 WT1 1509 TIP3 OH2 OT -0.834000 15.9994 0 + 5453 WT1 1509 TIP3 H1 HT 0.417000 1.0080 0 + 5454 WT1 1509 TIP3 H2 HT 0.417000 1.0080 0 + 5455 WT1 1510 TIP3 OH2 OT -0.834000 15.9994 0 + 5456 WT1 1510 TIP3 H1 HT 0.417000 1.0080 0 + 5457 WT1 1510 TIP3 H2 HT 0.417000 1.0080 0 + 5458 WT1 1511 TIP3 OH2 OT -0.834000 15.9994 0 + 5459 WT1 1511 TIP3 H1 HT 0.417000 1.0080 0 + 5460 WT1 1511 TIP3 H2 HT 0.417000 1.0080 0 + 5461 WT1 1512 TIP3 OH2 OT -0.834000 15.9994 0 + 5462 WT1 1512 TIP3 H1 HT 0.417000 1.0080 0 + 5463 WT1 1512 TIP3 H2 HT 0.417000 1.0080 0 + 5464 WT1 1513 TIP3 OH2 OT -0.834000 15.9994 0 + 5465 WT1 1513 TIP3 H1 HT 0.417000 1.0080 0 + 5466 WT1 1513 TIP3 H2 HT 0.417000 1.0080 0 + 5467 WT1 1514 TIP3 OH2 OT -0.834000 15.9994 0 + 5468 WT1 1514 TIP3 H1 HT 0.417000 1.0080 0 + 5469 WT1 1514 TIP3 H2 HT 0.417000 1.0080 0 + 5470 WT1 1515 TIP3 OH2 OT -0.834000 15.9994 0 + 5471 WT1 1515 TIP3 H1 HT 0.417000 1.0080 0 + 5472 WT1 1515 TIP3 H2 HT 0.417000 1.0080 0 + 5473 WT1 1516 TIP3 OH2 OT -0.834000 15.9994 0 + 5474 WT1 1516 TIP3 H1 HT 0.417000 1.0080 0 + 5475 WT1 1516 TIP3 H2 HT 0.417000 1.0080 0 + 5476 WT1 1517 TIP3 OH2 OT -0.834000 15.9994 0 + 5477 WT1 1517 TIP3 H1 HT 0.417000 1.0080 0 + 5478 WT1 1517 TIP3 H2 HT 0.417000 1.0080 0 + 5479 WT1 1518 TIP3 OH2 OT -0.834000 15.9994 0 + 5480 WT1 1518 TIP3 H1 HT 0.417000 1.0080 0 + 5481 WT1 1518 TIP3 H2 HT 0.417000 1.0080 0 + 5482 WT1 1519 TIP3 OH2 OT -0.834000 15.9994 0 + 5483 WT1 1519 TIP3 H1 HT 0.417000 1.0080 0 + 5484 WT1 1519 TIP3 H2 HT 0.417000 1.0080 0 + 5485 WT1 1520 TIP3 OH2 OT -0.834000 15.9994 0 + 5486 WT1 1520 TIP3 H1 HT 0.417000 1.0080 0 + 5487 WT1 1520 TIP3 H2 HT 0.417000 1.0080 0 + 5488 WT1 1522 TIP3 OH2 OT -0.834000 15.9994 0 + 5489 WT1 1522 TIP3 H1 HT 0.417000 1.0080 0 + 5490 WT1 1522 TIP3 H2 HT 0.417000 1.0080 0 + 5491 WT1 1523 TIP3 OH2 OT -0.834000 15.9994 0 + 5492 WT1 1523 TIP3 H1 HT 0.417000 1.0080 0 + 5493 WT1 1523 TIP3 H2 HT 0.417000 1.0080 0 + 5494 WT1 1524 TIP3 OH2 OT -0.834000 15.9994 0 + 5495 WT1 1524 TIP3 H1 HT 0.417000 1.0080 0 + 5496 WT1 1524 TIP3 H2 HT 0.417000 1.0080 0 + 5497 WT1 1525 TIP3 OH2 OT -0.834000 15.9994 0 + 5498 WT1 1525 TIP3 H1 HT 0.417000 1.0080 0 + 5499 WT1 1525 TIP3 H2 HT 0.417000 1.0080 0 + 5500 WT1 1527 TIP3 OH2 OT -0.834000 15.9994 0 + 5501 WT1 1527 TIP3 H1 HT 0.417000 1.0080 0 + 5502 WT1 1527 TIP3 H2 HT 0.417000 1.0080 0 + 5503 WT1 1528 TIP3 OH2 OT -0.834000 15.9994 0 + 5504 WT1 1528 TIP3 H1 HT 0.417000 1.0080 0 + 5505 WT1 1528 TIP3 H2 HT 0.417000 1.0080 0 + 5506 WT1 1529 TIP3 OH2 OT -0.834000 15.9994 0 + 5507 WT1 1529 TIP3 H1 HT 0.417000 1.0080 0 + 5508 WT1 1529 TIP3 H2 HT 0.417000 1.0080 0 + 5509 WT1 1530 TIP3 OH2 OT -0.834000 15.9994 0 + 5510 WT1 1530 TIP3 H1 HT 0.417000 1.0080 0 + 5511 WT1 1530 TIP3 H2 HT 0.417000 1.0080 0 + 5512 WT1 1531 TIP3 OH2 OT -0.834000 15.9994 0 + 5513 WT1 1531 TIP3 H1 HT 0.417000 1.0080 0 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5579 WT1 1556 TIP3 H1 HT 0.417000 1.0080 0 + 5580 WT1 1556 TIP3 H2 HT 0.417000 1.0080 0 + 5581 WT1 1557 TIP3 OH2 OT -0.834000 15.9994 0 + 5582 WT1 1557 TIP3 H1 HT 0.417000 1.0080 0 + 5583 WT1 1557 TIP3 H2 HT 0.417000 1.0080 0 + 5584 WT1 1558 TIP3 OH2 OT -0.834000 15.9994 0 + 5585 WT1 1558 TIP3 H1 HT 0.417000 1.0080 0 + 5586 WT1 1558 TIP3 H2 HT 0.417000 1.0080 0 + 5587 WT1 1559 TIP3 OH2 OT -0.834000 15.9994 0 + 5588 WT1 1559 TIP3 H1 HT 0.417000 1.0080 0 + 5589 WT1 1559 TIP3 H2 HT 0.417000 1.0080 0 + 5590 WT1 1561 TIP3 OH2 OT -0.834000 15.9994 0 + 5591 WT1 1561 TIP3 H1 HT 0.417000 1.0080 0 + 5592 WT1 1561 TIP3 H2 HT 0.417000 1.0080 0 + 5593 WT1 1562 TIP3 OH2 OT -0.834000 15.9994 0 + 5594 WT1 1562 TIP3 H1 HT 0.417000 1.0080 0 + 5595 WT1 1562 TIP3 H2 HT 0.417000 1.0080 0 + 5596 WT1 1563 TIP3 OH2 OT -0.834000 15.9994 0 + 5597 WT1 1563 TIP3 H1 HT 0.417000 1.0080 0 + 5598 WT1 1563 TIP3 H2 HT 0.417000 1.0080 0 + 5599 WT1 1564 TIP3 OH2 OT -0.834000 15.9994 0 + 5600 WT1 1564 TIP3 H1 HT 0.417000 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1581 TIP3 OH2 OT -0.834000 15.9994 0 + 5645 WT1 1581 TIP3 H1 HT 0.417000 1.0080 0 + 5646 WT1 1581 TIP3 H2 HT 0.417000 1.0080 0 + 5647 WT1 1582 TIP3 OH2 OT -0.834000 15.9994 0 + 5648 WT1 1582 TIP3 H1 HT 0.417000 1.0080 0 + 5649 WT1 1582 TIP3 H2 HT 0.417000 1.0080 0 + 5650 WT1 1583 TIP3 OH2 OT -0.834000 15.9994 0 + 5651 WT1 1583 TIP3 H1 HT 0.417000 1.0080 0 + 5652 WT1 1583 TIP3 H2 HT 0.417000 1.0080 0 + 5653 WT1 1584 TIP3 OH2 OT -0.834000 15.9994 0 + 5654 WT1 1584 TIP3 H1 HT 0.417000 1.0080 0 + 5655 WT1 1584 TIP3 H2 HT 0.417000 1.0080 0 + 5656 WT1 1586 TIP3 OH2 OT -0.834000 15.9994 0 + 5657 WT1 1586 TIP3 H1 HT 0.417000 1.0080 0 + 5658 WT1 1586 TIP3 H2 HT 0.417000 1.0080 0 + 5659 WT1 1587 TIP3 OH2 OT -0.834000 15.9994 0 + 5660 WT1 1587 TIP3 H1 HT 0.417000 1.0080 0 + 5661 WT1 1587 TIP3 H2 HT 0.417000 1.0080 0 + 5662 WT1 1588 TIP3 OH2 OT -0.834000 15.9994 0 + 5663 WT1 1588 TIP3 H1 HT 0.417000 1.0080 0 + 5664 WT1 1588 TIP3 H2 HT 0.417000 1.0080 0 + 5665 WT1 1589 TIP3 OH2 OT -0.834000 15.9994 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5731 WT1 1613 TIP3 OH2 OT -0.834000 15.9994 0 + 5732 WT1 1613 TIP3 H1 HT 0.417000 1.0080 0 + 5733 WT1 1613 TIP3 H2 HT 0.417000 1.0080 0 + 5734 WT1 1614 TIP3 OH2 OT -0.834000 15.9994 0 + 5735 WT1 1614 TIP3 H1 HT 0.417000 1.0080 0 + 5736 WT1 1614 TIP3 H2 HT 0.417000 1.0080 0 + 5737 WT1 1615 TIP3 OH2 OT -0.834000 15.9994 0 + 5738 WT1 1615 TIP3 H1 HT 0.417000 1.0080 0 + 5739 WT1 1615 TIP3 H2 HT 0.417000 1.0080 0 + 5740 WT1 1616 TIP3 OH2 OT -0.834000 15.9994 0 + 5741 WT1 1616 TIP3 H1 HT 0.417000 1.0080 0 + 5742 WT1 1616 TIP3 H2 HT 0.417000 1.0080 0 + 5743 WT1 1617 TIP3 OH2 OT -0.834000 15.9994 0 + 5744 WT1 1617 TIP3 H1 HT 0.417000 1.0080 0 + 5745 WT1 1617 TIP3 H2 HT 0.417000 1.0080 0 + 5746 WT1 1618 TIP3 OH2 OT -0.834000 15.9994 0 + 5747 WT1 1618 TIP3 H1 HT 0.417000 1.0080 0 + 5748 WT1 1618 TIP3 H2 HT 0.417000 1.0080 0 + 5749 WT1 1619 TIP3 OH2 OT -0.834000 15.9994 0 + 5750 WT1 1619 TIP3 H1 HT 0.417000 1.0080 0 + 5751 WT1 1619 TIP3 H2 HT 0.417000 1.0080 0 + 5752 WT1 1620 TIP3 OH2 OT 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1627 TIP3 H1 HT 0.417000 1.0080 0 + 5775 WT1 1627 TIP3 H2 HT 0.417000 1.0080 0 + 5776 WT1 1628 TIP3 OH2 OT -0.834000 15.9994 0 + 5777 WT1 1628 TIP3 H1 HT 0.417000 1.0080 0 + 5778 WT1 1628 TIP3 H2 HT 0.417000 1.0080 0 + 5779 WT1 1629 TIP3 OH2 OT -0.834000 15.9994 0 + 5780 WT1 1629 TIP3 H1 HT 0.417000 1.0080 0 + 5781 WT1 1629 TIP3 H2 HT 0.417000 1.0080 0 + 5782 WT1 1630 TIP3 OH2 OT -0.834000 15.9994 0 + 5783 WT1 1630 TIP3 H1 HT 0.417000 1.0080 0 + 5784 WT1 1630 TIP3 H2 HT 0.417000 1.0080 0 + 5785 WT1 1632 TIP3 OH2 OT -0.834000 15.9994 0 + 5786 WT1 1632 TIP3 H1 HT 0.417000 1.0080 0 + 5787 WT1 1632 TIP3 H2 HT 0.417000 1.0080 0 + 5788 WT1 1633 TIP3 OH2 OT -0.834000 15.9994 0 + 5789 WT1 1633 TIP3 H1 HT 0.417000 1.0080 0 + 5790 WT1 1633 TIP3 H2 HT 0.417000 1.0080 0 + 5791 WT1 1634 TIP3 OH2 OT -0.834000 15.9994 0 + 5792 WT1 1634 TIP3 H1 HT 0.417000 1.0080 0 + 5793 WT1 1634 TIP3 H2 HT 0.417000 1.0080 0 + 5794 WT1 1635 TIP3 OH2 OT -0.834000 15.9994 0 + 5795 WT1 1635 TIP3 H1 HT 0.417000 1.0080 0 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5861 WT1 1658 TIP3 H1 HT 0.417000 1.0080 0 + 5862 WT1 1658 TIP3 H2 HT 0.417000 1.0080 0 + 5863 WT1 1659 TIP3 OH2 OT -0.834000 15.9994 0 + 5864 WT1 1659 TIP3 H1 HT 0.417000 1.0080 0 + 5865 WT1 1659 TIP3 H2 HT 0.417000 1.0080 0 + 5866 WT1 1660 TIP3 OH2 OT -0.834000 15.9994 0 + 5867 WT1 1660 TIP3 H1 HT 0.417000 1.0080 0 + 5868 WT1 1660 TIP3 H2 HT 0.417000 1.0080 0 + 5869 WT1 1661 TIP3 OH2 OT -0.834000 15.9994 0 + 5870 WT1 1661 TIP3 H1 HT 0.417000 1.0080 0 + 5871 WT1 1661 TIP3 H2 HT 0.417000 1.0080 0 + 5872 WT1 1663 TIP3 OH2 OT -0.834000 15.9994 0 + 5873 WT1 1663 TIP3 H1 HT 0.417000 1.0080 0 + 5874 WT1 1663 TIP3 H2 HT 0.417000 1.0080 0 + 5875 WT1 1664 TIP3 OH2 OT -0.834000 15.9994 0 + 5876 WT1 1664 TIP3 H1 HT 0.417000 1.0080 0 + 5877 WT1 1664 TIP3 H2 HT 0.417000 1.0080 0 + 5878 WT1 1665 TIP3 OH2 OT -0.834000 15.9994 0 + 5879 WT1 1665 TIP3 H1 HT 0.417000 1.0080 0 + 5880 WT1 1665 TIP3 H2 HT 0.417000 1.0080 0 + 5881 WT1 1667 TIP3 OH2 OT -0.834000 15.9994 0 + 5882 WT1 1667 TIP3 H1 HT 0.417000 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1682 TIP3 OH2 OT -0.834000 15.9994 0 + 5927 WT1 1682 TIP3 H1 HT 0.417000 1.0080 0 + 5928 WT1 1682 TIP3 H2 HT 0.417000 1.0080 0 + 5929 WT1 1683 TIP3 OH2 OT -0.834000 15.9994 0 + 5930 WT1 1683 TIP3 H1 HT 0.417000 1.0080 0 + 5931 WT1 1683 TIP3 H2 HT 0.417000 1.0080 0 + 5932 WT1 1684 TIP3 OH2 OT -0.834000 15.9994 0 + 5933 WT1 1684 TIP3 H1 HT 0.417000 1.0080 0 + 5934 WT1 1684 TIP3 H2 HT 0.417000 1.0080 0 + 5935 WT1 1685 TIP3 OH2 OT -0.834000 15.9994 0 + 5936 WT1 1685 TIP3 H1 HT 0.417000 1.0080 0 + 5937 WT1 1685 TIP3 H2 HT 0.417000 1.0080 0 + 5938 WT1 1686 TIP3 OH2 OT -0.834000 15.9994 0 + 5939 WT1 1686 TIP3 H1 HT 0.417000 1.0080 0 + 5940 WT1 1686 TIP3 H2 HT 0.417000 1.0080 0 + 5941 WT1 1687 TIP3 OH2 OT -0.834000 15.9994 0 + 5942 WT1 1687 TIP3 H1 HT 0.417000 1.0080 0 + 5943 WT1 1687 TIP3 H2 HT 0.417000 1.0080 0 + 5944 WT1 1688 TIP3 OH2 OT -0.834000 15.9994 0 + 5945 WT1 1688 TIP3 H1 HT 0.417000 1.0080 0 + 5946 WT1 1688 TIP3 H2 HT 0.417000 1.0080 0 + 5947 WT1 1689 TIP3 OH2 OT -0.834000 15.9994 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TIP3 H2 HT 0.417000 1.0080 0 + 5992 WT1 1704 TIP3 OH2 OT -0.834000 15.9994 0 + 5993 WT1 1704 TIP3 H1 HT 0.417000 1.0080 0 + 5994 WT1 1704 TIP3 H2 HT 0.417000 1.0080 0 + 5995 WT1 1705 TIP3 OH2 OT -0.834000 15.9994 0 + 5996 WT1 1705 TIP3 H1 HT 0.417000 1.0080 0 + 5997 WT1 1705 TIP3 H2 HT 0.417000 1.0080 0 + 5998 WT1 1706 TIP3 OH2 OT -0.834000 15.9994 0 + 5999 WT1 1706 TIP3 H1 HT 0.417000 1.0080 0 + 6000 WT1 1706 TIP3 H2 HT 0.417000 1.0080 0 + 6001 WT1 1707 TIP3 OH2 OT -0.834000 15.9994 0 + 6002 WT1 1707 TIP3 H1 HT 0.417000 1.0080 0 + 6003 WT1 1707 TIP3 H2 HT 0.417000 1.0080 0 + 6004 WT1 1708 TIP3 OH2 OT -0.834000 15.9994 0 + 6005 WT1 1708 TIP3 H1 HT 0.417000 1.0080 0 + 6006 WT1 1708 TIP3 H2 HT 0.417000 1.0080 0 + 6007 WT1 1709 TIP3 OH2 OT -0.834000 15.9994 0 + 6008 WT1 1709 TIP3 H1 HT 0.417000 1.0080 0 + 6009 WT1 1709 TIP3 H2 HT 0.417000 1.0080 0 + 6010 WT1 1711 TIP3 OH2 OT -0.834000 15.9994 0 + 6011 WT1 1711 TIP3 H1 HT 0.417000 1.0080 0 + 6012 WT1 1711 TIP3 H2 HT 0.417000 1.0080 0 + 6013 WT1 1713 TIP3 OH2 OT -0.834000 15.9994 0 + 6014 WT1 1713 TIP3 H1 HT 0.417000 1.0080 0 + 6015 WT1 1713 TIP3 H2 HT 0.417000 1.0080 0 + 6016 WT1 1714 TIP3 OH2 OT -0.834000 15.9994 0 + 6017 WT1 1714 TIP3 H1 HT 0.417000 1.0080 0 + 6018 WT1 1714 TIP3 H2 HT 0.417000 1.0080 0 + 6019 WT1 1715 TIP3 OH2 OT -0.834000 15.9994 0 + 6020 WT1 1715 TIP3 H1 HT 0.417000 1.0080 0 + 6021 WT1 1715 TIP3 H2 HT 0.417000 1.0080 0 + 6022 WT1 1716 TIP3 OH2 OT -0.834000 15.9994 0 + 6023 WT1 1716 TIP3 H1 HT 0.417000 1.0080 0 + 6024 WT1 1716 TIP3 H2 HT 0.417000 1.0080 0 + 6025 WT1 1717 TIP3 OH2 OT -0.834000 15.9994 0 + 6026 WT1 1717 TIP3 H1 HT 0.417000 1.0080 0 + 6027 WT1 1717 TIP3 H2 HT 0.417000 1.0080 0 + 6028 WT1 1718 TIP3 OH2 OT -0.834000 15.9994 0 + 6029 WT1 1718 TIP3 H1 HT 0.417000 1.0080 0 + 6030 WT1 1718 TIP3 H2 HT 0.417000 1.0080 0 + 6031 WT1 1719 TIP3 OH2 OT -0.834000 15.9994 0 + 6032 WT1 1719 TIP3 H1 HT 0.417000 1.0080 0 + 6033 WT1 1719 TIP3 H2 HT 0.417000 1.0080 0 + 6034 WT1 1720 TIP3 OH2 OT 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0.417000 1.0080 0 + 6100 WT1 1744 TIP3 OH2 OT -0.834000 15.9994 0 + 6101 WT1 1744 TIP3 H1 HT 0.417000 1.0080 0 + 6102 WT1 1744 TIP3 H2 HT 0.417000 1.0080 0 + 6103 WT1 1745 TIP3 OH2 OT -0.834000 15.9994 0 + 6104 WT1 1745 TIP3 H1 HT 0.417000 1.0080 0 + 6105 WT1 1745 TIP3 H2 HT 0.417000 1.0080 0 + 6106 WT1 1746 TIP3 OH2 OT -0.834000 15.9994 0 + 6107 WT1 1746 TIP3 H1 HT 0.417000 1.0080 0 + 6108 WT1 1746 TIP3 H2 HT 0.417000 1.0080 0 + 6109 WT1 1747 TIP3 OH2 OT -0.834000 15.9994 0 + 6110 WT1 1747 TIP3 H1 HT 0.417000 1.0080 0 + 6111 WT1 1747 TIP3 H2 HT 0.417000 1.0080 0 + 6112 WT1 1749 TIP3 OH2 OT -0.834000 15.9994 0 + 6113 WT1 1749 TIP3 H1 HT 0.417000 1.0080 0 + 6114 WT1 1749 TIP3 H2 HT 0.417000 1.0080 0 + 6115 WT1 1750 TIP3 OH2 OT -0.834000 15.9994 0 + 6116 WT1 1750 TIP3 H1 HT 0.417000 1.0080 0 + 6117 WT1 1750 TIP3 H2 HT 0.417000 1.0080 0 + 6118 WT1 1751 TIP3 OH2 OT -0.834000 15.9994 0 + 6119 WT1 1751 TIP3 H1 HT 0.417000 1.0080 0 + 6120 WT1 1751 TIP3 H2 HT 0.417000 1.0080 0 + 6121 WT1 1752 TIP3 OH2 OT -0.834000 15.9994 0 + 6122 WT1 1752 TIP3 H1 HT 0.417000 1.0080 0 + 6123 WT1 1752 TIP3 H2 HT 0.417000 1.0080 0 + 6124 WT1 1753 TIP3 OH2 OT -0.834000 15.9994 0 + 6125 WT1 1753 TIP3 H1 HT 0.417000 1.0080 0 + 6126 WT1 1753 TIP3 H2 HT 0.417000 1.0080 0 + 6127 WT1 1754 TIP3 OH2 OT -0.834000 15.9994 0 + 6128 WT1 1754 TIP3 H1 HT 0.417000 1.0080 0 + 6129 WT1 1754 TIP3 H2 HT 0.417000 1.0080 0 + 6130 WT1 1755 TIP3 OH2 OT -0.834000 15.9994 0 + 6131 WT1 1755 TIP3 H1 HT 0.417000 1.0080 0 + 6132 WT1 1755 TIP3 H2 HT 0.417000 1.0080 0 + 6133 WT1 1756 TIP3 OH2 OT -0.834000 15.9994 0 + 6134 WT1 1756 TIP3 H1 HT 0.417000 1.0080 0 + 6135 WT1 1756 TIP3 H2 HT 0.417000 1.0080 0 + 6136 WT1 1757 TIP3 OH2 OT -0.834000 15.9994 0 + 6137 WT1 1757 TIP3 H1 HT 0.417000 1.0080 0 + 6138 WT1 1757 TIP3 H2 HT 0.417000 1.0080 0 + 6139 WT1 1758 TIP3 OH2 OT -0.834000 15.9994 0 + 6140 WT1 1758 TIP3 H1 HT 0.417000 1.0080 0 + 6141 WT1 1758 TIP3 H2 HT 0.417000 1.0080 0 + 6142 WT1 1759 TIP3 OH2 OT -0.834000 15.9994 0 + 6143 WT1 1759 TIP3 H1 HT 0.417000 1.0080 0 + 6144 WT1 1759 TIP3 H2 HT 0.417000 1.0080 0 + 6145 WT1 1760 TIP3 OH2 OT -0.834000 15.9994 0 + 6146 WT1 1760 TIP3 H1 HT 0.417000 1.0080 0 + 6147 WT1 1760 TIP3 H2 HT 0.417000 1.0080 0 + 6148 WT1 1761 TIP3 OH2 OT -0.834000 15.9994 0 + 6149 WT1 1761 TIP3 H1 HT 0.417000 1.0080 0 + 6150 WT1 1761 TIP3 H2 HT 0.417000 1.0080 0 + 6151 WT1 1762 TIP3 OH2 OT -0.834000 15.9994 0 + 6152 WT1 1762 TIP3 H1 HT 0.417000 1.0080 0 + 6153 WT1 1762 TIP3 H2 HT 0.417000 1.0080 0 + 6154 WT1 1763 TIP3 OH2 OT -0.834000 15.9994 0 + 6155 WT1 1763 TIP3 H1 HT 0.417000 1.0080 0 + 6156 WT1 1763 TIP3 H2 HT 0.417000 1.0080 0 + 6157 WT1 1764 TIP3 OH2 OT -0.834000 15.9994 0 + 6158 WT1 1764 TIP3 H1 HT 0.417000 1.0080 0 + 6159 WT1 1764 TIP3 H2 HT 0.417000 1.0080 0 + 6160 WT1 1765 TIP3 OH2 OT -0.834000 15.9994 0 + 6161 WT1 1765 TIP3 H1 HT 0.417000 1.0080 0 + 6162 WT1 1765 TIP3 H2 HT 0.417000 1.0080 0 + 6163 WT1 1766 TIP3 OH2 OT -0.834000 15.9994 0 + 6164 WT1 1766 TIP3 H1 HT 0.417000 1.0080 0 + 6165 WT1 1766 TIP3 H2 HT 0.417000 1.0080 0 + 6166 WT1 1767 TIP3 OH2 OT -0.834000 15.9994 0 + 6167 WT1 1767 TIP3 H1 HT 0.417000 1.0080 0 + 6168 WT1 1767 TIP3 H2 HT 0.417000 1.0080 0 + 6169 WT1 1768 TIP3 OH2 OT -0.834000 15.9994 0 + 6170 WT1 1768 TIP3 H1 HT 0.417000 1.0080 0 + 6171 WT1 1768 TIP3 H2 HT 0.417000 1.0080 0 + 6172 WT1 1769 TIP3 OH2 OT -0.834000 15.9994 0 + 6173 WT1 1769 TIP3 H1 HT 0.417000 1.0080 0 + 6174 WT1 1769 TIP3 H2 HT 0.417000 1.0080 0 + 6175 WT1 1770 TIP3 OH2 OT -0.834000 15.9994 0 + 6176 WT1 1770 TIP3 H1 HT 0.417000 1.0080 0 + 6177 WT1 1770 TIP3 H2 HT 0.417000 1.0080 0 + 6178 WT1 1771 TIP3 OH2 OT -0.834000 15.9994 0 + 6179 WT1 1771 TIP3 H1 HT 0.417000 1.0080 0 + 6180 WT1 1771 TIP3 H2 HT 0.417000 1.0080 0 + 6181 WT1 1772 TIP3 OH2 OT -0.834000 15.9994 0 + 6182 WT1 1772 TIP3 H1 HT 0.417000 1.0080 0 + 6183 WT1 1772 TIP3 H2 HT 0.417000 1.0080 0 + 6184 WT1 1773 TIP3 OH2 OT -0.834000 15.9994 0 + 6185 WT1 1773 TIP3 H1 HT 0.417000 1.0080 0 + 6186 WT1 1773 TIP3 H2 HT 0.417000 1.0080 0 + 6187 WT1 1774 TIP3 OH2 OT -0.834000 15.9994 0 + 6188 WT1 1774 TIP3 H1 HT 0.417000 1.0080 0 + 6189 WT1 1774 TIP3 H2 HT 0.417000 1.0080 0 + 6190 WT1 1775 TIP3 OH2 OT -0.834000 15.9994 0 + 6191 WT1 1775 TIP3 H1 HT 0.417000 1.0080 0 + 6192 WT1 1775 TIP3 H2 HT 0.417000 1.0080 0 + 6193 WT1 1776 TIP3 OH2 OT -0.834000 15.9994 0 + 6194 WT1 1776 TIP3 H1 HT 0.417000 1.0080 0 + 6195 WT1 1776 TIP3 H2 HT 0.417000 1.0080 0 + 6196 WT1 1777 TIP3 OH2 OT -0.834000 15.9994 0 + 6197 WT1 1777 TIP3 H1 HT 0.417000 1.0080 0 + 6198 WT1 1777 TIP3 H2 HT 0.417000 1.0080 0 + 6199 WT1 1778 TIP3 OH2 OT -0.834000 15.9994 0 + 6200 WT1 1778 TIP3 H1 HT 0.417000 1.0080 0 + 6201 WT1 1778 TIP3 H2 HT 0.417000 1.0080 0 + 6202 WT1 1779 TIP3 OH2 OT -0.834000 15.9994 0 + 6203 WT1 1779 TIP3 H1 HT 0.417000 1.0080 0 + 6204 WT1 1779 TIP3 H2 HT 0.417000 1.0080 0 + 6205 WT1 1780 TIP3 OH2 OT -0.834000 15.9994 0 + 6206 WT1 1780 TIP3 H1 HT 0.417000 1.0080 0 + 6207 WT1 1780 TIP3 H2 HT 0.417000 1.0080 0 + 6208 WT1 1781 TIP3 OH2 OT -0.834000 15.9994 0 + 6209 WT1 1781 TIP3 H1 HT 0.417000 1.0080 0 + 6210 WT1 1781 TIP3 H2 HT 0.417000 1.0080 0 + 6211 WT1 1782 TIP3 OH2 OT -0.834000 15.9994 0 + 6212 WT1 1782 TIP3 H1 HT 0.417000 1.0080 0 + 6213 WT1 1782 TIP3 H2 HT 0.417000 1.0080 0 + 6214 WT1 1783 TIP3 OH2 OT -0.834000 15.9994 0 + 6215 WT1 1783 TIP3 H1 HT 0.417000 1.0080 0 + 6216 WT1 1783 TIP3 H2 HT 0.417000 1.0080 0 + 6217 WT1 1784 TIP3 OH2 OT -0.834000 15.9994 0 + 6218 WT1 1784 TIP3 H1 HT 0.417000 1.0080 0 + 6219 WT1 1784 TIP3 H2 HT 0.417000 1.0080 0 + 6220 WT1 1785 TIP3 OH2 OT -0.834000 15.9994 0 + 6221 WT1 1785 TIP3 H1 HT 0.417000 1.0080 0 + 6222 WT1 1785 TIP3 H2 HT 0.417000 1.0080 0 + 6223 WT1 1786 TIP3 OH2 OT -0.834000 15.9994 0 + 6224 WT1 1786 TIP3 H1 HT 0.417000 1.0080 0 + 6225 WT1 1786 TIP3 H2 HT 0.417000 1.0080 0 + 6226 WT1 1787 TIP3 OH2 OT -0.834000 15.9994 0 + 6227 WT1 1787 TIP3 H1 HT 0.417000 1.0080 0 + 6228 WT1 1787 TIP3 H2 HT 0.417000 1.0080 0 + 6229 WT1 1788 TIP3 OH2 OT -0.834000 15.9994 0 + 6230 WT1 1788 TIP3 H1 HT 0.417000 1.0080 0 + 6231 WT1 1788 TIP3 H2 HT 0.417000 1.0080 0 + 6232 WT1 1789 TIP3 OH2 OT -0.834000 15.9994 0 + 6233 WT1 1789 TIP3 H1 HT 0.417000 1.0080 0 + 6234 WT1 1789 TIP3 H2 HT 0.417000 1.0080 0 + 6235 WT1 1790 TIP3 OH2 OT -0.834000 15.9994 0 + 6236 WT1 1790 TIP3 H1 HT 0.417000 1.0080 0 + 6237 WT1 1790 TIP3 H2 HT 0.417000 1.0080 0 + 6238 WT1 1791 TIP3 OH2 OT -0.834000 15.9994 0 + 6239 WT1 1791 TIP3 H1 HT 0.417000 1.0080 0 + 6240 WT1 1791 TIP3 H2 HT 0.417000 1.0080 0 + 6241 WT1 1793 TIP3 OH2 OT -0.834000 15.9994 0 + 6242 WT1 1793 TIP3 H1 HT 0.417000 1.0080 0 + 6243 WT1 1793 TIP3 H2 HT 0.417000 1.0080 0 + 6244 WT1 1794 TIP3 OH2 OT -0.834000 15.9994 0 + 6245 WT1 1794 TIP3 H1 HT 0.417000 1.0080 0 + 6246 WT1 1794 TIP3 H2 HT 0.417000 1.0080 0 + 6247 WT1 1795 TIP3 OH2 OT -0.834000 15.9994 0 + 6248 WT1 1795 TIP3 H1 HT 0.417000 1.0080 0 + 6249 WT1 1795 TIP3 H2 HT 0.417000 1.0080 0 + 6250 WT1 1796 TIP3 OH2 OT -0.834000 15.9994 0 + 6251 WT1 1796 TIP3 H1 HT 0.417000 1.0080 0 + 6252 WT1 1796 TIP3 H2 HT 0.417000 1.0080 0 + 6253 WT1 1797 TIP3 OH2 OT -0.834000 15.9994 0 + 6254 WT1 1797 TIP3 H1 HT 0.417000 1.0080 0 + 6255 WT1 1797 TIP3 H2 HT 0.417000 1.0080 0 + 6256 WT1 1798 TIP3 OH2 OT -0.834000 15.9994 0 + 6257 WT1 1798 TIP3 H1 HT 0.417000 1.0080 0 + 6258 WT1 1798 TIP3 H2 HT 0.417000 1.0080 0 + 6259 WT1 1799 TIP3 OH2 OT -0.834000 15.9994 0 + 6260 WT1 1799 TIP3 H1 HT 0.417000 1.0080 0 + 6261 WT1 1799 TIP3 H2 HT 0.417000 1.0080 0 + 6262 WT1 1800 TIP3 OH2 OT -0.834000 15.9994 0 + 6263 WT1 1800 TIP3 H1 HT 0.417000 1.0080 0 + 6264 WT1 1800 TIP3 H2 HT 0.417000 1.0080 0 + 6265 WT1 1801 TIP3 OH2 OT -0.834000 15.9994 0 + 6266 WT1 1801 TIP3 H1 HT 0.417000 1.0080 0 + 6267 WT1 1801 TIP3 H2 HT 0.417000 1.0080 0 + 6268 WT1 1802 TIP3 OH2 OT -0.834000 15.9994 0 + 6269 WT1 1802 TIP3 H1 HT 0.417000 1.0080 0 + 6270 WT1 1802 TIP3 H2 HT 0.417000 1.0080 0 + 6271 WT1 1803 TIP3 OH2 OT -0.834000 15.9994 0 + 6272 WT1 1803 TIP3 H1 HT 0.417000 1.0080 0 + 6273 WT1 1803 TIP3 H2 HT 0.417000 1.0080 0 + 6274 WT1 1804 TIP3 OH2 OT -0.834000 15.9994 0 + 6275 WT1 1804 TIP3 H1 HT 0.417000 1.0080 0 + 6276 WT1 1804 TIP3 H2 HT 0.417000 1.0080 0 + 6277 WT1 1805 TIP3 OH2 OT -0.834000 15.9994 0 + 6278 WT1 1805 TIP3 H1 HT 0.417000 1.0080 0 + 6279 WT1 1805 TIP3 H2 HT 0.417000 1.0080 0 + 6280 WT1 1807 TIP3 OH2 OT -0.834000 15.9994 0 + 6281 WT1 1807 TIP3 H1 HT 0.417000 1.0080 0 + 6282 WT1 1807 TIP3 H2 HT 0.417000 1.0080 0 + 6283 WT1 1808 TIP3 OH2 OT -0.834000 15.9994 0 + 6284 WT1 1808 TIP3 H1 HT 0.417000 1.0080 0 + 6285 WT1 1808 TIP3 H2 HT 0.417000 1.0080 0 + 6286 WT1 1809 TIP3 OH2 OT -0.834000 15.9994 0 + 6287 WT1 1809 TIP3 H1 HT 0.417000 1.0080 0 + 6288 WT1 1809 TIP3 H2 HT 0.417000 1.0080 0 + 6289 WT1 1810 TIP3 OH2 OT -0.834000 15.9994 0 + 6290 WT1 1810 TIP3 H1 HT 0.417000 1.0080 0 + 6291 WT1 1810 TIP3 H2 HT 0.417000 1.0080 0 + 6292 WT1 1811 TIP3 OH2 OT -0.834000 15.9994 0 + 6293 WT1 1811 TIP3 H1 HT 0.417000 1.0080 0 + 6294 WT1 1811 TIP3 H2 HT 0.417000 1.0080 0 + 6295 WT1 1812 TIP3 OH2 OT -0.834000 15.9994 0 + 6296 WT1 1812 TIP3 H1 HT 0.417000 1.0080 0 + 6297 WT1 1812 TIP3 H2 HT 0.417000 1.0080 0 + 6298 WT1 1813 TIP3 OH2 OT -0.834000 15.9994 0 + 6299 WT1 1813 TIP3 H1 HT 0.417000 1.0080 0 + 6300 WT1 1813 TIP3 H2 HT 0.417000 1.0080 0 + 6301 WT1 1814 TIP3 OH2 OT -0.834000 15.9994 0 + 6302 WT1 1814 TIP3 H1 HT 0.417000 1.0080 0 + 6303 WT1 1814 TIP3 H2 HT 0.417000 1.0080 0 + 6304 WT1 1815 TIP3 OH2 OT -0.834000 15.9994 0 + 6305 WT1 1815 TIP3 H1 HT 0.417000 1.0080 0 + 6306 WT1 1815 TIP3 H2 HT 0.417000 1.0080 0 + 6307 WT1 1816 TIP3 OH2 OT -0.834000 15.9994 0 + 6308 WT1 1816 TIP3 H1 HT 0.417000 1.0080 0 + 6309 WT1 1816 TIP3 H2 HT 0.417000 1.0080 0 + 6310 WT1 1817 TIP3 OH2 OT -0.834000 15.9994 0 + 6311 WT1 1817 TIP3 H1 HT 0.417000 1.0080 0 + 6312 WT1 1817 TIP3 H2 HT 0.417000 1.0080 0 + 6313 WT1 1818 TIP3 OH2 OT -0.834000 15.9994 0 + 6314 WT1 1818 TIP3 H1 HT 0.417000 1.0080 0 + 6315 WT1 1818 TIP3 H2 HT 0.417000 1.0080 0 + 6316 WT1 1819 TIP3 OH2 OT -0.834000 15.9994 0 + 6317 WT1 1819 TIP3 H1 HT 0.417000 1.0080 0 + 6318 WT1 1819 TIP3 H2 HT 0.417000 1.0080 0 + 6319 WT1 1820 TIP3 OH2 OT -0.834000 15.9994 0 + 6320 WT1 1820 TIP3 H1 HT 0.417000 1.0080 0 + 6321 WT1 1820 TIP3 H2 HT 0.417000 1.0080 0 + 6322 WT1 1821 TIP3 OH2 OT -0.834000 15.9994 0 + 6323 WT1 1821 TIP3 H1 HT 0.417000 1.0080 0 + 6324 WT1 1821 TIP3 H2 HT 0.417000 1.0080 0 + 6325 WT1 1822 TIP3 OH2 OT -0.834000 15.9994 0 + 6326 WT1 1822 TIP3 H1 HT 0.417000 1.0080 0 + 6327 WT1 1822 TIP3 H2 HT 0.417000 1.0080 0 + 6328 WT1 1823 TIP3 OH2 OT -0.834000 15.9994 0 + 6329 WT1 1823 TIP3 H1 HT 0.417000 1.0080 0 + 6330 WT1 1823 TIP3 H2 HT 0.417000 1.0080 0 + 6331 WT1 1824 TIP3 OH2 OT -0.834000 15.9994 0 + 6332 WT1 1824 TIP3 H1 HT 0.417000 1.0080 0 + 6333 WT1 1824 TIP3 H2 HT 0.417000 1.0080 0 + 6334 WT1 1825 TIP3 OH2 OT -0.834000 15.9994 0 + 6335 WT1 1825 TIP3 H1 HT 0.417000 1.0080 0 + 6336 WT1 1825 TIP3 H2 HT 0.417000 1.0080 0 + 6337 WT1 1827 TIP3 OH2 OT -0.834000 15.9994 0 + 6338 WT1 1827 TIP3 H1 HT 0.417000 1.0080 0 + 6339 WT1 1827 TIP3 H2 HT 0.417000 1.0080 0 + 6340 WT1 1828 TIP3 OH2 OT -0.834000 15.9994 0 + 6341 WT1 1828 TIP3 H1 HT 0.417000 1.0080 0 + 6342 WT1 1828 TIP3 H2 HT 0.417000 1.0080 0 + 6343 WT1 1829 TIP3 OH2 OT -0.834000 15.9994 0 + 6344 WT1 1829 TIP3 H1 HT 0.417000 1.0080 0 + 6345 WT1 1829 TIP3 H2 HT 0.417000 1.0080 0 + 6346 WT1 1830 TIP3 OH2 OT -0.834000 15.9994 0 + 6347 WT1 1830 TIP3 H1 HT 0.417000 1.0080 0 + 6348 WT1 1830 TIP3 H2 HT 0.417000 1.0080 0 + 6349 WT1 1831 TIP3 OH2 OT -0.834000 15.9994 0 + 6350 WT1 1831 TIP3 H1 HT 0.417000 1.0080 0 + 6351 WT1 1831 TIP3 H2 HT 0.417000 1.0080 0 + 6352 WT1 1832 TIP3 OH2 OT -0.834000 15.9994 0 + 6353 WT1 1832 TIP3 H1 HT 0.417000 1.0080 0 + 6354 WT1 1832 TIP3 H2 HT 0.417000 1.0080 0 + 6355 WT1 1833 TIP3 OH2 OT -0.834000 15.9994 0 + 6356 WT1 1833 TIP3 H1 HT 0.417000 1.0080 0 + 6357 WT1 1833 TIP3 H2 HT 0.417000 1.0080 0 + 6358 WT1 1834 TIP3 OH2 OT -0.834000 15.9994 0 + 6359 WT1 1834 TIP3 H1 HT 0.417000 1.0080 0 + 6360 WT1 1834 TIP3 H2 HT 0.417000 1.0080 0 + 6361 WT1 1835 TIP3 OH2 OT -0.834000 15.9994 0 + 6362 WT1 1835 TIP3 H1 HT 0.417000 1.0080 0 + 6363 WT1 1835 TIP3 H2 HT 0.417000 1.0080 0 + 6364 WT1 1836 TIP3 OH2 OT -0.834000 15.9994 0 + 6365 WT1 1836 TIP3 H1 HT 0.417000 1.0080 0 + 6366 WT1 1836 TIP3 H2 HT 0.417000 1.0080 0 + 6367 WT1 1837 TIP3 OH2 OT -0.834000 15.9994 0 + 6368 WT1 1837 TIP3 H1 HT 0.417000 1.0080 0 + 6369 WT1 1837 TIP3 H2 HT 0.417000 1.0080 0 + 6370 WT1 1838 TIP3 OH2 OT -0.834000 15.9994 0 + 6371 WT1 1838 TIP3 H1 HT 0.417000 1.0080 0 + 6372 WT1 1838 TIP3 H2 HT 0.417000 1.0080 0 + 6373 WT1 1839 TIP3 OH2 OT -0.834000 15.9994 0 + 6374 WT1 1839 TIP3 H1 HT 0.417000 1.0080 0 + 6375 WT1 1839 TIP3 H2 HT 0.417000 1.0080 0 + 6376 WT1 1841 TIP3 OH2 OT -0.834000 15.9994 0 + 6377 WT1 1841 TIP3 H1 HT 0.417000 1.0080 0 + 6378 WT1 1841 TIP3 H2 HT 0.417000 1.0080 0 + 6379 WT1 1842 TIP3 OH2 OT -0.834000 15.9994 0 + 6380 WT1 1842 TIP3 H1 HT 0.417000 1.0080 0 + 6381 WT1 1842 TIP3 H2 HT 0.417000 1.0080 0 + 6382 WT1 1843 TIP3 OH2 OT -0.834000 15.9994 0 + 6383 WT1 1843 TIP3 H1 HT 0.417000 1.0080 0 + 6384 WT1 1843 TIP3 H2 HT 0.417000 1.0080 0 + 6385 WT1 1844 TIP3 OH2 OT -0.834000 15.9994 0 + 6386 WT1 1844 TIP3 H1 HT 0.417000 1.0080 0 + 6387 WT1 1844 TIP3 H2 HT 0.417000 1.0080 0 + 6388 WT1 1845 TIP3 OH2 OT -0.834000 15.9994 0 + 6389 WT1 1845 TIP3 H1 HT 0.417000 1.0080 0 + 6390 WT1 1845 TIP3 H2 HT 0.417000 1.0080 0 + 6391 WT1 1846 TIP3 OH2 OT -0.834000 15.9994 0 + 6392 WT1 1846 TIP3 H1 HT 0.417000 1.0080 0 + 6393 WT1 1846 TIP3 H2 HT 0.417000 1.0080 0 + 6394 WT1 1847 TIP3 OH2 OT -0.834000 15.9994 0 + 6395 WT1 1847 TIP3 H1 HT 0.417000 1.0080 0 + 6396 WT1 1847 TIP3 H2 HT 0.417000 1.0080 0 + 6397 WT1 1848 TIP3 OH2 OT -0.834000 15.9994 0 + 6398 WT1 1848 TIP3 H1 HT 0.417000 1.0080 0 + 6399 WT1 1848 TIP3 H2 HT 0.417000 1.0080 0 + 6400 WT1 1850 TIP3 OH2 OT -0.834000 15.9994 0 + 6401 WT1 1850 TIP3 H1 HT 0.417000 1.0080 0 + 6402 WT1 1850 TIP3 H2 HT 0.417000 1.0080 0 + 6403 WT1 1851 TIP3 OH2 OT -0.834000 15.9994 0 + 6404 WT1 1851 TIP3 H1 HT 0.417000 1.0080 0 + 6405 WT1 1851 TIP3 H2 HT 0.417000 1.0080 0 + 6406 WT1 1852 TIP3 OH2 OT -0.834000 15.9994 0 + 6407 WT1 1852 TIP3 H1 HT 0.417000 1.0080 0 + 6408 WT1 1852 TIP3 H2 HT 0.417000 1.0080 0 + 6409 WT1 1853 TIP3 OH2 OT -0.834000 15.9994 0 + 6410 WT1 1853 TIP3 H1 HT 0.417000 1.0080 0 + 6411 WT1 1853 TIP3 H2 HT 0.417000 1.0080 0 + 6412 WT1 1854 TIP3 OH2 OT -0.834000 15.9994 0 + 6413 WT1 1854 TIP3 H1 HT 0.417000 1.0080 0 + 6414 WT1 1854 TIP3 H2 HT 0.417000 1.0080 0 + 6415 WT1 1855 TIP3 OH2 OT -0.834000 15.9994 0 + 6416 WT1 1855 TIP3 H1 HT 0.417000 1.0080 0 + 6417 WT1 1855 TIP3 H2 HT 0.417000 1.0080 0 + 6418 WT1 1856 TIP3 OH2 OT -0.834000 15.9994 0 + 6419 WT1 1856 TIP3 H1 HT 0.417000 1.0080 0 + 6420 WT1 1856 TIP3 H2 HT 0.417000 1.0080 0 + 6421 WT1 1857 TIP3 OH2 OT -0.834000 15.9994 0 + 6422 WT1 1857 TIP3 H1 HT 0.417000 1.0080 0 + 6423 WT1 1857 TIP3 H2 HT 0.417000 1.0080 0 + 6424 WT1 1858 TIP3 OH2 OT -0.834000 15.9994 0 + 6425 WT1 1858 TIP3 H1 HT 0.417000 1.0080 0 + 6426 WT1 1858 TIP3 H2 HT 0.417000 1.0080 0 + 6427 WT1 1859 TIP3 OH2 OT -0.834000 15.9994 0 + 6428 WT1 1859 TIP3 H1 HT 0.417000 1.0080 0 + 6429 WT1 1859 TIP3 H2 HT 0.417000 1.0080 0 + 6430 WT1 1860 TIP3 OH2 OT -0.834000 15.9994 0 + 6431 WT1 1860 TIP3 H1 HT 0.417000 1.0080 0 + 6432 WT1 1860 TIP3 H2 HT 0.417000 1.0080 0 + 6433 WT1 1861 TIP3 OH2 OT -0.834000 15.9994 0 + 6434 WT1 1861 TIP3 H1 HT 0.417000 1.0080 0 + 6435 WT1 1861 TIP3 H2 HT 0.417000 1.0080 0 + 6436 WT1 1862 TIP3 OH2 OT -0.834000 15.9994 0 + 6437 WT1 1862 TIP3 H1 HT 0.417000 1.0080 0 + 6438 WT1 1862 TIP3 H2 HT 0.417000 1.0080 0 + 6439 WT1 1863 TIP3 OH2 OT -0.834000 15.9994 0 + 6440 WT1 1863 TIP3 H1 HT 0.417000 1.0080 0 + 6441 WT1 1863 TIP3 H2 HT 0.417000 1.0080 0 + 6442 WT1 1864 TIP3 OH2 OT -0.834000 15.9994 0 + 6443 WT1 1864 TIP3 H1 HT 0.417000 1.0080 0 + 6444 WT1 1864 TIP3 H2 HT 0.417000 1.0080 0 + 6445 WT1 1865 TIP3 OH2 OT -0.834000 15.9994 0 + 6446 WT1 1865 TIP3 H1 HT 0.417000 1.0080 0 + 6447 WT1 1865 TIP3 H2 HT 0.417000 1.0080 0 + 6448 WT1 1866 TIP3 OH2 OT -0.834000 15.9994 0 + 6449 WT1 1866 TIP3 H1 HT 0.417000 1.0080 0 + 6450 WT1 1866 TIP3 H2 HT 0.417000 1.0080 0 + 6451 WT1 1867 TIP3 OH2 OT -0.834000 15.9994 0 + 6452 WT1 1867 TIP3 H1 HT 0.417000 1.0080 0 + 6453 WT1 1867 TIP3 H2 HT 0.417000 1.0080 0 + 6454 WT1 1868 TIP3 OH2 OT -0.834000 15.9994 0 + 6455 WT1 1868 TIP3 H1 HT 0.417000 1.0080 0 + 6456 WT1 1868 TIP3 H2 HT 0.417000 1.0080 0 + 6457 WT1 1869 TIP3 OH2 OT -0.834000 15.9994 0 + 6458 WT1 1869 TIP3 H1 HT 0.417000 1.0080 0 + 6459 WT1 1869 TIP3 H2 HT 0.417000 1.0080 0 + 6460 WT1 1870 TIP3 OH2 OT -0.834000 15.9994 0 + 6461 WT1 1870 TIP3 H1 HT 0.417000 1.0080 0 + 6462 WT1 1870 TIP3 H2 HT 0.417000 1.0080 0 + 6463 WT1 1871 TIP3 OH2 OT -0.834000 15.9994 0 + 6464 WT1 1871 TIP3 H1 HT 0.417000 1.0080 0 + 6465 WT1 1871 TIP3 H2 HT 0.417000 1.0080 0 + 6466 WT1 1872 TIP3 OH2 OT -0.834000 15.9994 0 + 6467 WT1 1872 TIP3 H1 HT 0.417000 1.0080 0 + 6468 WT1 1872 TIP3 H2 HT 0.417000 1.0080 0 + 6469 WT1 1873 TIP3 OH2 OT -0.834000 15.9994 0 + 6470 WT1 1873 TIP3 H1 HT 0.417000 1.0080 0 + 6471 WT1 1873 TIP3 H2 HT 0.417000 1.0080 0 + 6472 WT1 1874 TIP3 OH2 OT -0.834000 15.9994 0 + 6473 WT1 1874 TIP3 H1 HT 0.417000 1.0080 0 + 6474 WT1 1874 TIP3 H2 HT 0.417000 1.0080 0 + 6475 WT1 1875 TIP3 OH2 OT -0.834000 15.9994 0 + 6476 WT1 1875 TIP3 H1 HT 0.417000 1.0080 0 + 6477 WT1 1875 TIP3 H2 HT 0.417000 1.0080 0 + 6478 WT1 1876 TIP3 OH2 OT -0.834000 15.9994 0 + 6479 WT1 1876 TIP3 H1 HT 0.417000 1.0080 0 + 6480 WT1 1876 TIP3 H2 HT 0.417000 1.0080 0 + 6481 WT1 1878 TIP3 OH2 OT -0.834000 15.9994 0 + 6482 WT1 1878 TIP3 H1 HT 0.417000 1.0080 0 + 6483 WT1 1878 TIP3 H2 HT 0.417000 1.0080 0 + 6484 WT1 1879 TIP3 OH2 OT -0.834000 15.9994 0 + 6485 WT1 1879 TIP3 H1 HT 0.417000 1.0080 0 + 6486 WT1 1879 TIP3 H2 HT 0.417000 1.0080 0 + 6487 WT1 1880 TIP3 OH2 OT -0.834000 15.9994 0 + 6488 WT1 1880 TIP3 H1 HT 0.417000 1.0080 0 + 6489 WT1 1880 TIP3 H2 HT 0.417000 1.0080 0 + 6490 WT1 1881 TIP3 OH2 OT -0.834000 15.9994 0 + 6491 WT1 1881 TIP3 H1 HT 0.417000 1.0080 0 + 6492 WT1 1881 TIP3 H2 HT 0.417000 1.0080 0 + 6493 WT1 1882 TIP3 OH2 OT -0.834000 15.9994 0 + 6494 WT1 1882 TIP3 H1 HT 0.417000 1.0080 0 + 6495 WT1 1882 TIP3 H2 HT 0.417000 1.0080 0 + 6496 WT1 1883 TIP3 OH2 OT -0.834000 15.9994 0 + 6497 WT1 1883 TIP3 H1 HT 0.417000 1.0080 0 + 6498 WT1 1883 TIP3 H2 HT 0.417000 1.0080 0 + 6499 WT1 1884 TIP3 OH2 OT -0.834000 15.9994 0 + 6500 WT1 1884 TIP3 H1 HT 0.417000 1.0080 0 + 6501 WT1 1884 TIP3 H2 HT 0.417000 1.0080 0 + 6502 WT1 1885 TIP3 OH2 OT -0.834000 15.9994 0 + 6503 WT1 1885 TIP3 H1 HT 0.417000 1.0080 0 + 6504 WT1 1885 TIP3 H2 HT 0.417000 1.0080 0 + 6505 WT1 1886 TIP3 OH2 OT -0.834000 15.9994 0 + 6506 WT1 1886 TIP3 H1 HT 0.417000 1.0080 0 + 6507 WT1 1886 TIP3 H2 HT 0.417000 1.0080 0 + 6508 WT1 1887 TIP3 OH2 OT -0.834000 15.9994 0 + 6509 WT1 1887 TIP3 H1 HT 0.417000 1.0080 0 + 6510 WT1 1887 TIP3 H2 HT 0.417000 1.0080 0 + 6511 WT1 1888 TIP3 OH2 OT -0.834000 15.9994 0 + 6512 WT1 1888 TIP3 H1 HT 0.417000 1.0080 0 + 6513 WT1 1888 TIP3 H2 HT 0.417000 1.0080 0 + 6514 WT1 1889 TIP3 OH2 OT -0.834000 15.9994 0 + 6515 WT1 1889 TIP3 H1 HT 0.417000 1.0080 0 + 6516 WT1 1889 TIP3 H2 HT 0.417000 1.0080 0 + 6517 WT1 1890 TIP3 OH2 OT -0.834000 15.9994 0 + 6518 WT1 1890 TIP3 H1 HT 0.417000 1.0080 0 + 6519 WT1 1890 TIP3 H2 HT 0.417000 1.0080 0 + 6520 WT1 1891 TIP3 OH2 OT -0.834000 15.9994 0 + 6521 WT1 1891 TIP3 H1 HT 0.417000 1.0080 0 + 6522 WT1 1891 TIP3 H2 HT 0.417000 1.0080 0 + 6523 WT1 1892 TIP3 OH2 OT -0.834000 15.9994 0 + 6524 WT1 1892 TIP3 H1 HT 0.417000 1.0080 0 + 6525 WT1 1892 TIP3 H2 HT 0.417000 1.0080 0 + 6526 WT1 1893 TIP3 OH2 OT -0.834000 15.9994 0 + 6527 WT1 1893 TIP3 H1 HT 0.417000 1.0080 0 + 6528 WT1 1893 TIP3 H2 HT 0.417000 1.0080 0 + 6529 WT1 1894 TIP3 OH2 OT -0.834000 15.9994 0 + 6530 WT1 1894 TIP3 H1 HT 0.417000 1.0080 0 + 6531 WT1 1894 TIP3 H2 HT 0.417000 1.0080 0 + 6532 WT1 1895 TIP3 OH2 OT -0.834000 15.9994 0 + 6533 WT1 1895 TIP3 H1 HT 0.417000 1.0080 0 + 6534 WT1 1895 TIP3 H2 HT 0.417000 1.0080 0 + 6535 WT1 1896 TIP3 OH2 OT -0.834000 15.9994 0 + 6536 WT1 1896 TIP3 H1 HT 0.417000 1.0080 0 + 6537 WT1 1896 TIP3 H2 HT 0.417000 1.0080 0 + 6538 WT1 1897 TIP3 OH2 OT -0.834000 15.9994 0 + 6539 WT1 1897 TIP3 H1 HT 0.417000 1.0080 0 + 6540 WT1 1897 TIP3 H2 HT 0.417000 1.0080 0 + 6541 WT1 1898 TIP3 OH2 OT -0.834000 15.9994 0 + 6542 WT1 1898 TIP3 H1 HT 0.417000 1.0080 0 + 6543 WT1 1898 TIP3 H2 HT 0.417000 1.0080 0 + 6544 WT1 1899 TIP3 OH2 OT -0.834000 15.9994 0 + 6545 WT1 1899 TIP3 H1 HT 0.417000 1.0080 0 + 6546 WT1 1899 TIP3 H2 HT 0.417000 1.0080 0 + 6547 WT1 1900 TIP3 OH2 OT -0.834000 15.9994 0 + 6548 WT1 1900 TIP3 H1 HT 0.417000 1.0080 0 + 6549 WT1 1900 TIP3 H2 HT 0.417000 1.0080 0 + 6550 WT1 1901 TIP3 OH2 OT -0.834000 15.9994 0 + 6551 WT1 1901 TIP3 H1 HT 0.417000 1.0080 0 + 6552 WT1 1901 TIP3 H2 HT 0.417000 1.0080 0 + 6553 WT1 1902 TIP3 OH2 OT -0.834000 15.9994 0 + 6554 WT1 1902 TIP3 H1 HT 0.417000 1.0080 0 + 6555 WT1 1902 TIP3 H2 HT 0.417000 1.0080 0 + 6556 WT1 1903 TIP3 OH2 OT -0.834000 15.9994 0 + 6557 WT1 1903 TIP3 H1 HT 0.417000 1.0080 0 + 6558 WT1 1903 TIP3 H2 HT 0.417000 1.0080 0 + 6559 WT1 1904 TIP3 OH2 OT -0.834000 15.9994 0 + 6560 WT1 1904 TIP3 H1 HT 0.417000 1.0080 0 + 6561 WT1 1904 TIP3 H2 HT 0.417000 1.0080 0 + 6562 WT1 1905 TIP3 OH2 OT -0.834000 15.9994 0 + 6563 WT1 1905 TIP3 H1 HT 0.417000 1.0080 0 + 6564 WT1 1905 TIP3 H2 HT 0.417000 1.0080 0 + 6565 WT1 1906 TIP3 OH2 OT -0.834000 15.9994 0 + 6566 WT1 1906 TIP3 H1 HT 0.417000 1.0080 0 + 6567 WT1 1906 TIP3 H2 HT 0.417000 1.0080 0 + 6568 WT1 1907 TIP3 OH2 OT -0.834000 15.9994 0 + 6569 WT1 1907 TIP3 H1 HT 0.417000 1.0080 0 + 6570 WT1 1907 TIP3 H2 HT 0.417000 1.0080 0 + 6571 WT1 1908 TIP3 OH2 OT -0.834000 15.9994 0 + 6572 WT1 1908 TIP3 H1 HT 0.417000 1.0080 0 + 6573 WT1 1908 TIP3 H2 HT 0.417000 1.0080 0 + 6574 WT1 1909 TIP3 OH2 OT -0.834000 15.9994 0 + 6575 WT1 1909 TIP3 H1 HT 0.417000 1.0080 0 + 6576 WT1 1909 TIP3 H2 HT 0.417000 1.0080 0 + 6577 WT1 1910 TIP3 OH2 OT -0.834000 15.9994 0 + 6578 WT1 1910 TIP3 H1 HT 0.417000 1.0080 0 + 6579 WT1 1910 TIP3 H2 HT 0.417000 1.0080 0 + 6580 WT1 1911 TIP3 OH2 OT -0.834000 15.9994 0 + 6581 WT1 1911 TIP3 H1 HT 0.417000 1.0080 0 + 6582 WT1 1911 TIP3 H2 HT 0.417000 1.0080 0 + 6583 WT1 1912 TIP3 OH2 OT -0.834000 15.9994 0 + 6584 WT1 1912 TIP3 H1 HT 0.417000 1.0080 0 + 6585 WT1 1912 TIP3 H2 HT 0.417000 1.0080 0 + 6586 WT1 1913 TIP3 OH2 OT -0.834000 15.9994 0 + 6587 WT1 1913 TIP3 H1 HT 0.417000 1.0080 0 + 6588 WT1 1913 TIP3 H2 HT 0.417000 1.0080 0 + 6589 WT1 1914 TIP3 OH2 OT -0.834000 15.9994 0 + 6590 WT1 1914 TIP3 H1 HT 0.417000 1.0080 0 + 6591 WT1 1914 TIP3 H2 HT 0.417000 1.0080 0 + 6592 WT1 1915 TIP3 OH2 OT -0.834000 15.9994 0 + 6593 WT1 1915 TIP3 H1 HT 0.417000 1.0080 0 + 6594 WT1 1915 TIP3 H2 HT 0.417000 1.0080 0 + 6595 WT1 1916 TIP3 OH2 OT -0.834000 15.9994 0 + 6596 WT1 1916 TIP3 H1 HT 0.417000 1.0080 0 + 6597 WT1 1916 TIP3 H2 HT 0.417000 1.0080 0 + 6598 WT1 1917 TIP3 OH2 OT -0.834000 15.9994 0 + 6599 WT1 1917 TIP3 H1 HT 0.417000 1.0080 0 + 6600 WT1 1917 TIP3 H2 HT 0.417000 1.0080 0 + 6601 WT1 1918 TIP3 OH2 OT -0.834000 15.9994 0 + 6602 WT1 1918 TIP3 H1 HT 0.417000 1.0080 0 + 6603 WT1 1918 TIP3 H2 HT 0.417000 1.0080 0 + 6604 WT1 1919 TIP3 OH2 OT -0.834000 15.9994 0 + 6605 WT1 1919 TIP3 H1 HT 0.417000 1.0080 0 + 6606 WT1 1919 TIP3 H2 HT 0.417000 1.0080 0 + 6607 WT1 1920 TIP3 OH2 OT -0.834000 15.9994 0 + 6608 WT1 1920 TIP3 H1 HT 0.417000 1.0080 0 + 6609 WT1 1920 TIP3 H2 HT 0.417000 1.0080 0 + 6610 WT1 1921 TIP3 OH2 OT -0.834000 15.9994 0 + 6611 WT1 1921 TIP3 H1 HT 0.417000 1.0080 0 + 6612 WT1 1921 TIP3 H2 HT 0.417000 1.0080 0 + 6613 WT1 1922 TIP3 OH2 OT -0.834000 15.9994 0 + 6614 WT1 1922 TIP3 H1 HT 0.417000 1.0080 0 + 6615 WT1 1922 TIP3 H2 HT 0.417000 1.0080 0 + 6616 WT1 1923 TIP3 OH2 OT -0.834000 15.9994 0 + 6617 WT1 1923 TIP3 H1 HT 0.417000 1.0080 0 + 6618 WT1 1923 TIP3 H2 HT 0.417000 1.0080 0 + 6619 WT1 1924 TIP3 OH2 OT -0.834000 15.9994 0 + 6620 WT1 1924 TIP3 H1 HT 0.417000 1.0080 0 + 6621 WT1 1924 TIP3 H2 HT 0.417000 1.0080 0 + 6622 WT1 1925 TIP3 OH2 OT -0.834000 15.9994 0 + 6623 WT1 1925 TIP3 H1 HT 0.417000 1.0080 0 + 6624 WT1 1925 TIP3 H2 HT 0.417000 1.0080 0 + 6625 WT1 1926 TIP3 OH2 OT -0.834000 15.9994 0 + 6626 WT1 1926 TIP3 H1 HT 0.417000 1.0080 0 + 6627 WT1 1926 TIP3 H2 HT 0.417000 1.0080 0 + 6628 WT1 1927 TIP3 OH2 OT -0.834000 15.9994 0 + 6629 WT1 1927 TIP3 H1 HT 0.417000 1.0080 0 + 6630 WT1 1927 TIP3 H2 HT 0.417000 1.0080 0 + 6631 WT1 1928 TIP3 OH2 OT -0.834000 15.9994 0 + 6632 WT1 1928 TIP3 H1 HT 0.417000 1.0080 0 + 6633 WT1 1928 TIP3 H2 HT 0.417000 1.0080 0 + 6634 WT1 1929 TIP3 OH2 OT -0.834000 15.9994 0 + 6635 WT1 1929 TIP3 H1 HT 0.417000 1.0080 0 + 6636 WT1 1929 TIP3 H2 HT 0.417000 1.0080 0 + 6637 WT1 1930 TIP3 OH2 OT -0.834000 15.9994 0 + 6638 WT1 1930 TIP3 H1 HT 0.417000 1.0080 0 + 6639 WT1 1930 TIP3 H2 HT 0.417000 1.0080 0 + 6640 WT1 1931 TIP3 OH2 OT -0.834000 15.9994 0 + 6641 WT1 1931 TIP3 H1 HT 0.417000 1.0080 0 + 6642 WT1 1931 TIP3 H2 HT 0.417000 1.0080 0 + 6643 WT1 1933 TIP3 OH2 OT -0.834000 15.9994 0 + 6644 WT1 1933 TIP3 H1 HT 0.417000 1.0080 0 + 6645 WT1 1933 TIP3 H2 HT 0.417000 1.0080 0 + 6646 WT1 1934 TIP3 OH2 OT -0.834000 15.9994 0 + 6647 WT1 1934 TIP3 H1 HT 0.417000 1.0080 0 + 6648 WT1 1934 TIP3 H2 HT 0.417000 1.0080 0 + 6649 WT1 1935 TIP3 OH2 OT -0.834000 15.9994 0 + 6650 WT1 1935 TIP3 H1 HT 0.417000 1.0080 0 + 6651 WT1 1935 TIP3 H2 HT 0.417000 1.0080 0 + 6652 WT1 1936 TIP3 OH2 OT -0.834000 15.9994 0 + 6653 WT1 1936 TIP3 H1 HT 0.417000 1.0080 0 + 6654 WT1 1936 TIP3 H2 HT 0.417000 1.0080 0 + 6655 WT1 1937 TIP3 OH2 OT -0.834000 15.9994 0 + 6656 WT1 1937 TIP3 H1 HT 0.417000 1.0080 0 + 6657 WT1 1937 TIP3 H2 HT 0.417000 1.0080 0 + 6658 WT1 1938 TIP3 OH2 OT -0.834000 15.9994 0 + 6659 WT1 1938 TIP3 H1 HT 0.417000 1.0080 0 + 6660 WT1 1938 TIP3 H2 HT 0.417000 1.0080 0 + 6661 WT1 1939 TIP3 OH2 OT -0.834000 15.9994 0 + 6662 WT1 1939 TIP3 H1 HT 0.417000 1.0080 0 + 6663 WT1 1939 TIP3 H2 HT 0.417000 1.0080 0 + 6664 WT1 1940 TIP3 OH2 OT -0.834000 15.9994 0 + 6665 WT1 1940 TIP3 H1 HT 0.417000 1.0080 0 + 6666 WT1 1940 TIP3 H2 HT 0.417000 1.0080 0 + 6667 WT1 1941 TIP3 OH2 OT -0.834000 15.9994 0 + 6668 WT1 1941 TIP3 H1 HT 0.417000 1.0080 0 + 6669 WT1 1941 TIP3 H2 HT 0.417000 1.0080 0 + 6670 WT1 1942 TIP3 OH2 OT -0.834000 15.9994 0 + 6671 WT1 1942 TIP3 H1 HT 0.417000 1.0080 0 + 6672 WT1 1942 TIP3 H2 HT 0.417000 1.0080 0 + 6673 WT1 1944 TIP3 OH2 OT -0.834000 15.9994 0 + 6674 WT1 1944 TIP3 H1 HT 0.417000 1.0080 0 + 6675 WT1 1944 TIP3 H2 HT 0.417000 1.0080 0 + 6676 WT1 1945 TIP3 OH2 OT -0.834000 15.9994 0 + 6677 WT1 1945 TIP3 H1 HT 0.417000 1.0080 0 + 6678 WT1 1945 TIP3 H2 HT 0.417000 1.0080 0 + 6679 WT1 1946 TIP3 OH2 OT -0.834000 15.9994 0 + 6680 WT1 1946 TIP3 H1 HT 0.417000 1.0080 0 + 6681 WT1 1946 TIP3 H2 HT 0.417000 1.0080 0 + 6682 WT1 1947 TIP3 OH2 OT -0.834000 15.9994 0 + 6683 WT1 1947 TIP3 H1 HT 0.417000 1.0080 0 + 6684 WT1 1947 TIP3 H2 HT 0.417000 1.0080 0 + 6685 WT1 1948 TIP3 OH2 OT -0.834000 15.9994 0 + 6686 WT1 1948 TIP3 H1 HT 0.417000 1.0080 0 + 6687 WT1 1948 TIP3 H2 HT 0.417000 1.0080 0 + 6688 WT1 1949 TIP3 OH2 OT -0.834000 15.9994 0 + 6689 WT1 1949 TIP3 H1 HT 0.417000 1.0080 0 + 6690 WT1 1949 TIP3 H2 HT 0.417000 1.0080 0 + 6691 WT1 1950 TIP3 OH2 OT -0.834000 15.9994 0 + 6692 WT1 1950 TIP3 H1 HT 0.417000 1.0080 0 + 6693 WT1 1950 TIP3 H2 HT 0.417000 1.0080 0 + 6694 WT1 1951 TIP3 OH2 OT -0.834000 15.9994 0 + 6695 WT1 1951 TIP3 H1 HT 0.417000 1.0080 0 + 6696 WT1 1951 TIP3 H2 HT 0.417000 1.0080 0 + 6697 WT1 1952 TIP3 OH2 OT -0.834000 15.9994 0 + 6698 WT1 1952 TIP3 H1 HT 0.417000 1.0080 0 + 6699 WT1 1952 TIP3 H2 HT 0.417000 1.0080 0 + 6700 WT1 1953 TIP3 OH2 OT -0.834000 15.9994 0 + 6701 WT1 1953 TIP3 H1 HT 0.417000 1.0080 0 + 6702 WT1 1953 TIP3 H2 HT 0.417000 1.0080 0 + 6703 WT1 1954 TIP3 OH2 OT -0.834000 15.9994 0 + 6704 WT1 1954 TIP3 H1 HT 0.417000 1.0080 0 + 6705 WT1 1954 TIP3 H2 HT 0.417000 1.0080 0 + 6706 WT1 1955 TIP3 OH2 OT -0.834000 15.9994 0 + 6707 WT1 1955 TIP3 H1 HT 0.417000 1.0080 0 + 6708 WT1 1955 TIP3 H2 HT 0.417000 1.0080 0 + 6709 WT1 1956 TIP3 OH2 OT -0.834000 15.9994 0 + 6710 WT1 1956 TIP3 H1 HT 0.417000 1.0080 0 + 6711 WT1 1956 TIP3 H2 HT 0.417000 1.0080 0 + 6712 WT1 1958 TIP3 OH2 OT -0.834000 15.9994 0 + 6713 WT1 1958 TIP3 H1 HT 0.417000 1.0080 0 + 6714 WT1 1958 TIP3 H2 HT 0.417000 1.0080 0 + 6715 WT1 1959 TIP3 OH2 OT -0.834000 15.9994 0 + 6716 WT1 1959 TIP3 H1 HT 0.417000 1.0080 0 + 6717 WT1 1959 TIP3 H2 HT 0.417000 1.0080 0 + 6718 WT1 1960 TIP3 OH2 OT -0.834000 15.9994 0 + 6719 WT1 1960 TIP3 H1 HT 0.417000 1.0080 0 + 6720 WT1 1960 TIP3 H2 HT 0.417000 1.0080 0 + 6721 WT1 1961 TIP3 OH2 OT -0.834000 15.9994 0 + 6722 WT1 1961 TIP3 H1 HT 0.417000 1.0080 0 + 6723 WT1 1961 TIP3 H2 HT 0.417000 1.0080 0 + 6724 WT1 1962 TIP3 OH2 OT -0.834000 15.9994 0 + 6725 WT1 1962 TIP3 H1 HT 0.417000 1.0080 0 + 6726 WT1 1962 TIP3 H2 HT 0.417000 1.0080 0 + 6727 WT1 1964 TIP3 OH2 OT -0.834000 15.9994 0 + 6728 WT1 1964 TIP3 H1 HT 0.417000 1.0080 0 + 6729 WT1 1964 TIP3 H2 HT 0.417000 1.0080 0 + 6730 WT1 1965 TIP3 OH2 OT -0.834000 15.9994 0 + 6731 WT1 1965 TIP3 H1 HT 0.417000 1.0080 0 + 6732 WT1 1965 TIP3 H2 HT 0.417000 1.0080 0 + 6733 WT1 1966 TIP3 OH2 OT -0.834000 15.9994 0 + 6734 WT1 1966 TIP3 H1 HT 0.417000 1.0080 0 + 6735 WT1 1966 TIP3 H2 HT 0.417000 1.0080 0 + 6736 WT1 1967 TIP3 OH2 OT -0.834000 15.9994 0 + 6737 WT1 1967 TIP3 H1 HT 0.417000 1.0080 0 + 6738 WT1 1967 TIP3 H2 HT 0.417000 1.0080 0 + 6739 WT1 1968 TIP3 OH2 OT -0.834000 15.9994 0 + 6740 WT1 1968 TIP3 H1 HT 0.417000 1.0080 0 + 6741 WT1 1968 TIP3 H2 HT 0.417000 1.0080 0 + 6742 WT1 1969 TIP3 OH2 OT -0.834000 15.9994 0 + 6743 WT1 1969 TIP3 H1 HT 0.417000 1.0080 0 + 6744 WT1 1969 TIP3 H2 HT 0.417000 1.0080 0 + 6745 WT1 1970 TIP3 OH2 OT -0.834000 15.9994 0 + 6746 WT1 1970 TIP3 H1 HT 0.417000 1.0080 0 + 6747 WT1 1970 TIP3 H2 HT 0.417000 1.0080 0 + 6748 WT1 1971 TIP3 OH2 OT -0.834000 15.9994 0 + 6749 WT1 1971 TIP3 H1 HT 0.417000 1.0080 0 + 6750 WT1 1971 TIP3 H2 HT 0.417000 1.0080 0 + 6751 WT1 1972 TIP3 OH2 OT -0.834000 15.9994 0 + 6752 WT1 1972 TIP3 H1 HT 0.417000 1.0080 0 + 6753 WT1 1972 TIP3 H2 HT 0.417000 1.0080 0 + 6754 WT1 1973 TIP3 OH2 OT -0.834000 15.9994 0 + 6755 WT1 1973 TIP3 H1 HT 0.417000 1.0080 0 + 6756 WT1 1973 TIP3 H2 HT 0.417000 1.0080 0 + 6757 WT1 1974 TIP3 OH2 OT -0.834000 15.9994 0 + 6758 WT1 1974 TIP3 H1 HT 0.417000 1.0080 0 + 6759 WT1 1974 TIP3 H2 HT 0.417000 1.0080 0 + 6760 WT1 1975 TIP3 OH2 OT -0.834000 15.9994 0 + 6761 WT1 1975 TIP3 H1 HT 0.417000 1.0080 0 + 6762 WT1 1975 TIP3 H2 HT 0.417000 1.0080 0 + 6763 WT1 1976 TIP3 OH2 OT -0.834000 15.9994 0 + 6764 WT1 1976 TIP3 H1 HT 0.417000 1.0080 0 + 6765 WT1 1976 TIP3 H2 HT 0.417000 1.0080 0 + 6766 WT1 1977 TIP3 OH2 OT -0.834000 15.9994 0 + 6767 WT1 1977 TIP3 H1 HT 0.417000 1.0080 0 + 6768 WT1 1977 TIP3 H2 HT 0.417000 1.0080 0 + 6769 WT1 1978 TIP3 OH2 OT -0.834000 15.9994 0 + 6770 WT1 1978 TIP3 H1 HT 0.417000 1.0080 0 + 6771 WT1 1978 TIP3 H2 HT 0.417000 1.0080 0 + 6772 WT1 1979 TIP3 OH2 OT -0.834000 15.9994 0 + 6773 WT1 1979 TIP3 H1 HT 0.417000 1.0080 0 + 6774 WT1 1979 TIP3 H2 HT 0.417000 1.0080 0 + 6775 WT1 1980 TIP3 OH2 OT -0.834000 15.9994 0 + 6776 WT1 1980 TIP3 H1 HT 0.417000 1.0080 0 + 6777 WT1 1980 TIP3 H2 HT 0.417000 1.0080 0 + 6778 WT1 1981 TIP3 OH2 OT -0.834000 15.9994 0 + 6779 WT1 1981 TIP3 H1 HT 0.417000 1.0080 0 + 6780 WT1 1981 TIP3 H2 HT 0.417000 1.0080 0 + 6781 WT1 1983 TIP3 OH2 OT -0.834000 15.9994 0 + 6782 WT1 1983 TIP3 H1 HT 0.417000 1.0080 0 + 6783 WT1 1983 TIP3 H2 HT 0.417000 1.0080 0 + 6784 WT1 1984 TIP3 OH2 OT -0.834000 15.9994 0 + 6785 WT1 1984 TIP3 H1 HT 0.417000 1.0080 0 + 6786 WT1 1984 TIP3 H2 HT 0.417000 1.0080 0 + 6787 WT1 1985 TIP3 OH2 OT -0.834000 15.9994 0 + 6788 WT1 1985 TIP3 H1 HT 0.417000 1.0080 0 + 6789 WT1 1985 TIP3 H2 HT 0.417000 1.0080 0 + 6790 WT1 1986 TIP3 OH2 OT -0.834000 15.9994 0 + 6791 WT1 1986 TIP3 H1 HT 0.417000 1.0080 0 + 6792 WT1 1986 TIP3 H2 HT 0.417000 1.0080 0 + 6793 WT1 1987 TIP3 OH2 OT -0.834000 15.9994 0 + 6794 WT1 1987 TIP3 H1 HT 0.417000 1.0080 0 + 6795 WT1 1987 TIP3 H2 HT 0.417000 1.0080 0 + 6796 WT1 1989 TIP3 OH2 OT -0.834000 15.9994 0 + 6797 WT1 1989 TIP3 H1 HT 0.417000 1.0080 0 + 6798 WT1 1989 TIP3 H2 HT 0.417000 1.0080 0 + 6799 WT1 1990 TIP3 OH2 OT -0.834000 15.9994 0 + 6800 WT1 1990 TIP3 H1 HT 0.417000 1.0080 0 + 6801 WT1 1990 TIP3 H2 HT 0.417000 1.0080 0 + 6802 WT1 1991 TIP3 OH2 OT -0.834000 15.9994 0 + 6803 WT1 1991 TIP3 H1 HT 0.417000 1.0080 0 + 6804 WT1 1991 TIP3 H2 HT 0.417000 1.0080 0 + 6805 WT1 1992 TIP3 OH2 OT -0.834000 15.9994 0 + 6806 WT1 1992 TIP3 H1 HT 0.417000 1.0080 0 + 6807 WT1 1992 TIP3 H2 HT 0.417000 1.0080 0 + 6808 WT1 1993 TIP3 OH2 OT -0.834000 15.9994 0 + 6809 WT1 1993 TIP3 H1 HT 0.417000 1.0080 0 + 6810 WT1 1993 TIP3 H2 HT 0.417000 1.0080 0 + 6811 WT1 1994 TIP3 OH2 OT -0.834000 15.9994 0 + 6812 WT1 1994 TIP3 H1 HT 0.417000 1.0080 0 + 6813 WT1 1994 TIP3 H2 HT 0.417000 1.0080 0 + 6814 WT1 1995 TIP3 OH2 OT -0.834000 15.9994 0 + 6815 WT1 1995 TIP3 H1 HT 0.417000 1.0080 0 + 6816 WT1 1995 TIP3 H2 HT 0.417000 1.0080 0 + 6817 WT1 1997 TIP3 OH2 OT -0.834000 15.9994 0 + 6818 WT1 1997 TIP3 H1 HT 0.417000 1.0080 0 + 6819 WT1 1997 TIP3 H2 HT 0.417000 1.0080 0 + 6820 WT1 1998 TIP3 OH2 OT -0.834000 15.9994 0 + 6821 WT1 1998 TIP3 H1 HT 0.417000 1.0080 0 + 6822 WT1 1998 TIP3 H2 HT 0.417000 1.0080 0 + 6823 WT1 1999 TIP3 OH2 OT -0.834000 15.9994 0 + 6824 WT1 1999 TIP3 H1 HT 0.417000 1.0080 0 + 6825 WT1 1999 TIP3 H2 HT 0.417000 1.0080 0 + 6826 WT1 2000 TIP3 OH2 OT -0.834000 15.9994 0 + 6827 WT1 2000 TIP3 H1 HT 0.417000 1.0080 0 + 6828 WT1 2000 TIP3 H2 HT 0.417000 1.0080 0 + 6829 WT1 2001 TIP3 OH2 OT -0.834000 15.9994 0 + 6830 WT1 2001 TIP3 H1 HT 0.417000 1.0080 0 + 6831 WT1 2001 TIP3 H2 HT 0.417000 1.0080 0 + 6832 WT1 2002 TIP3 OH2 OT -0.834000 15.9994 0 + 6833 WT1 2002 TIP3 H1 HT 0.417000 1.0080 0 + 6834 WT1 2002 TIP3 H2 HT 0.417000 1.0080 0 + 6835 WT1 2003 TIP3 OH2 OT -0.834000 15.9994 0 + 6836 WT1 2003 TIP3 H1 HT 0.417000 1.0080 0 + 6837 WT1 2003 TIP3 H2 HT 0.417000 1.0080 0 + 6838 WT1 2004 TIP3 OH2 OT -0.834000 15.9994 0 + 6839 WT1 2004 TIP3 H1 HT 0.417000 1.0080 0 + 6840 WT1 2004 TIP3 H2 HT 0.417000 1.0080 0 + 6841 WT1 2005 TIP3 OH2 OT -0.834000 15.9994 0 + 6842 WT1 2005 TIP3 H1 HT 0.417000 1.0080 0 + 6843 WT1 2005 TIP3 H2 HT 0.417000 1.0080 0 + 6844 WT1 2006 TIP3 OH2 OT -0.834000 15.9994 0 + 6845 WT1 2006 TIP3 H1 HT 0.417000 1.0080 0 + 6846 WT1 2006 TIP3 H2 HT 0.417000 1.0080 0 + 6847 WT1 2007 TIP3 OH2 OT -0.834000 15.9994 0 + 6848 WT1 2007 TIP3 H1 HT 0.417000 1.0080 0 + 6849 WT1 2007 TIP3 H2 HT 0.417000 1.0080 0 + 6850 WT1 2008 TIP3 OH2 OT -0.834000 15.9994 0 + 6851 WT1 2008 TIP3 H1 HT 0.417000 1.0080 0 + 6852 WT1 2008 TIP3 H2 HT 0.417000 1.0080 0 + 6853 WT1 2009 TIP3 OH2 OT -0.834000 15.9994 0 + 6854 WT1 2009 TIP3 H1 HT 0.417000 1.0080 0 + 6855 WT1 2009 TIP3 H2 HT 0.417000 1.0080 0 + 6856 WT1 2010 TIP3 OH2 OT -0.834000 15.9994 0 + 6857 WT1 2010 TIP3 H1 HT 0.417000 1.0080 0 + 6858 WT1 2010 TIP3 H2 HT 0.417000 1.0080 0 + 6859 WT1 2011 TIP3 OH2 OT -0.834000 15.9994 0 + 6860 WT1 2011 TIP3 H1 HT 0.417000 1.0080 0 + 6861 WT1 2011 TIP3 H2 HT 0.417000 1.0080 0 + 6862 WT1 2012 TIP3 OH2 OT -0.834000 15.9994 0 + 6863 WT1 2012 TIP3 H1 HT 0.417000 1.0080 0 + 6864 WT1 2012 TIP3 H2 HT 0.417000 1.0080 0 + 6865 WT1 2013 TIP3 OH2 OT -0.834000 15.9994 0 + 6866 WT1 2013 TIP3 H1 HT 0.417000 1.0080 0 + 6867 WT1 2013 TIP3 H2 HT 0.417000 1.0080 0 + 6868 WT1 2014 TIP3 OH2 OT -0.834000 15.9994 0 + 6869 WT1 2014 TIP3 H1 HT 0.417000 1.0080 0 + 6870 WT1 2014 TIP3 H2 HT 0.417000 1.0080 0 + 6871 WT1 2015 TIP3 OH2 OT -0.834000 15.9994 0 + 6872 WT1 2015 TIP3 H1 HT 0.417000 1.0080 0 + 6873 WT1 2015 TIP3 H2 HT 0.417000 1.0080 0 + 6874 WT1 2016 TIP3 OH2 OT -0.834000 15.9994 0 + 6875 WT1 2016 TIP3 H1 HT 0.417000 1.0080 0 + 6876 WT1 2016 TIP3 H2 HT 0.417000 1.0080 0 + 6877 WT1 2017 TIP3 OH2 OT -0.834000 15.9994 0 + 6878 WT1 2017 TIP3 H1 HT 0.417000 1.0080 0 + 6879 WT1 2017 TIP3 H2 HT 0.417000 1.0080 0 + 6880 WT1 2018 TIP3 OH2 OT -0.834000 15.9994 0 + 6881 WT1 2018 TIP3 H1 HT 0.417000 1.0080 0 + 6882 WT1 2018 TIP3 H2 HT 0.417000 1.0080 0 + 6883 WT1 2019 TIP3 OH2 OT -0.834000 15.9994 0 + 6884 WT1 2019 TIP3 H1 HT 0.417000 1.0080 0 + 6885 WT1 2019 TIP3 H2 HT 0.417000 1.0080 0 + 6886 WT1 2021 TIP3 OH2 OT -0.834000 15.9994 0 + 6887 WT1 2021 TIP3 H1 HT 0.417000 1.0080 0 + 6888 WT1 2021 TIP3 H2 HT 0.417000 1.0080 0 + 6889 WT1 2022 TIP3 OH2 OT -0.834000 15.9994 0 + 6890 WT1 2022 TIP3 H1 HT 0.417000 1.0080 0 + 6891 WT1 2022 TIP3 H2 HT 0.417000 1.0080 0 + 6892 WT1 2023 TIP3 OH2 OT -0.834000 15.9994 0 + 6893 WT1 2023 TIP3 H1 HT 0.417000 1.0080 0 + 6894 WT1 2023 TIP3 H2 HT 0.417000 1.0080 0 + 6895 WT1 2024 TIP3 OH2 OT -0.834000 15.9994 0 + 6896 WT1 2024 TIP3 H1 HT 0.417000 1.0080 0 + 6897 WT1 2024 TIP3 H2 HT 0.417000 1.0080 0 + 6898 WT1 2025 TIP3 OH2 OT -0.834000 15.9994 0 + 6899 WT1 2025 TIP3 H1 HT 0.417000 1.0080 0 + 6900 WT1 2025 TIP3 H2 HT 0.417000 1.0080 0 + 6901 WT1 2028 TIP3 OH2 OT -0.834000 15.9994 0 + 6902 WT1 2028 TIP3 H1 HT 0.417000 1.0080 0 + 6903 WT1 2028 TIP3 H2 HT 0.417000 1.0080 0 + 6904 WT1 2030 TIP3 OH2 OT -0.834000 15.9994 0 + 6905 WT1 2030 TIP3 H1 HT 0.417000 1.0080 0 + 6906 WT1 2030 TIP3 H2 HT 0.417000 1.0080 0 + 6907 WT1 2032 TIP3 OH2 OT -0.834000 15.9994 0 + 6908 WT1 2032 TIP3 H1 HT 0.417000 1.0080 0 + 6909 WT1 2032 TIP3 H2 HT 0.417000 1.0080 0 + 6910 WT1 2033 TIP3 OH2 OT -0.834000 15.9994 0 + 6911 WT1 2033 TIP3 H1 HT 0.417000 1.0080 0 + 6912 WT1 2033 TIP3 H2 HT 0.417000 1.0080 0 + 6913 WT1 2035 TIP3 OH2 OT -0.834000 15.9994 0 + 6914 WT1 2035 TIP3 H1 HT 0.417000 1.0080 0 + 6915 WT1 2035 TIP3 H2 HT 0.417000 1.0080 0 + 6916 WT1 2036 TIP3 OH2 OT -0.834000 15.9994 0 + 6917 WT1 2036 TIP3 H1 HT 0.417000 1.0080 0 + 6918 WT1 2036 TIP3 H2 HT 0.417000 1.0080 0 + 6919 WT1 2037 TIP3 OH2 OT -0.834000 15.9994 0 + 6920 WT1 2037 TIP3 H1 HT 0.417000 1.0080 0 + 6921 WT1 2037 TIP3 H2 HT 0.417000 1.0080 0 + 6922 WT1 2038 TIP3 OH2 OT -0.834000 15.9994 0 + 6923 WT1 2038 TIP3 H1 HT 0.417000 1.0080 0 + 6924 WT1 2038 TIP3 H2 HT 0.417000 1.0080 0 + 6925 WT1 2039 TIP3 OH2 OT -0.834000 15.9994 0 + 6926 WT1 2039 TIP3 H1 HT 0.417000 1.0080 0 + 6927 WT1 2039 TIP3 H2 HT 0.417000 1.0080 0 + 6928 WT1 2040 TIP3 OH2 OT -0.834000 15.9994 0 + 6929 WT1 2040 TIP3 H1 HT 0.417000 1.0080 0 + 6930 WT1 2040 TIP3 H2 HT 0.417000 1.0080 0 + 6931 WT1 2041 TIP3 OH2 OT -0.834000 15.9994 0 + 6932 WT1 2041 TIP3 H1 HT 0.417000 1.0080 0 + 6933 WT1 2041 TIP3 H2 HT 0.417000 1.0080 0 + 6934 WT1 2043 TIP3 OH2 OT -0.834000 15.9994 0 + 6935 WT1 2043 TIP3 H1 HT 0.417000 1.0080 0 + 6936 WT1 2043 TIP3 H2 HT 0.417000 1.0080 0 + 6937 WT1 2044 TIP3 OH2 OT -0.834000 15.9994 0 + 6938 WT1 2044 TIP3 H1 HT 0.417000 1.0080 0 + 6939 WT1 2044 TIP3 H2 HT 0.417000 1.0080 0 + 6940 WT1 2046 TIP3 OH2 OT -0.834000 15.9994 0 + 6941 WT1 2046 TIP3 H1 HT 0.417000 1.0080 0 + 6942 WT1 2046 TIP3 H2 HT 0.417000 1.0080 0 + 6943 WT1 2047 TIP3 OH2 OT -0.834000 15.9994 0 + 6944 WT1 2047 TIP3 H1 HT 0.417000 1.0080 0 + 6945 WT1 2047 TIP3 H2 HT 0.417000 1.0080 0 + 6946 WT1 2048 TIP3 OH2 OT -0.834000 15.9994 0 + 6947 WT1 2048 TIP3 H1 HT 0.417000 1.0080 0 + 6948 WT1 2048 TIP3 H2 HT 0.417000 1.0080 0 + 6949 WT1 2049 TIP3 OH2 OT -0.834000 15.9994 0 + 6950 WT1 2049 TIP3 H1 HT 0.417000 1.0080 0 + 6951 WT1 2049 TIP3 H2 HT 0.417000 1.0080 0 + 6952 WT1 2050 TIP3 OH2 OT -0.834000 15.9994 0 + 6953 WT1 2050 TIP3 H1 HT 0.417000 1.0080 0 + 6954 WT1 2050 TIP3 H2 HT 0.417000 1.0080 0 + 6955 WT1 2051 TIP3 OH2 OT -0.834000 15.9994 0 + 6956 WT1 2051 TIP3 H1 HT 0.417000 1.0080 0 + 6957 WT1 2051 TIP3 H2 HT 0.417000 1.0080 0 + 6958 WT1 2052 TIP3 OH2 OT -0.834000 15.9994 0 + 6959 WT1 2052 TIP3 H1 HT 0.417000 1.0080 0 + 6960 WT1 2052 TIP3 H2 HT 0.417000 1.0080 0 + 6961 WT1 2053 TIP3 OH2 OT -0.834000 15.9994 0 + 6962 WT1 2053 TIP3 H1 HT 0.417000 1.0080 0 + 6963 WT1 2053 TIP3 H2 HT 0.417000 1.0080 0 + 6964 WT1 2054 TIP3 OH2 OT -0.834000 15.9994 0 + 6965 WT1 2054 TIP3 H1 HT 0.417000 1.0080 0 + 6966 WT1 2054 TIP3 H2 HT 0.417000 1.0080 0 + 6967 WT1 2055 TIP3 OH2 OT -0.834000 15.9994 0 + 6968 WT1 2055 TIP3 H1 HT 0.417000 1.0080 0 + 6969 WT1 2055 TIP3 H2 HT 0.417000 1.0080 0 + 6970 WT1 2056 TIP3 OH2 OT -0.834000 15.9994 0 + 6971 WT1 2056 TIP3 H1 HT 0.417000 1.0080 0 + 6972 WT1 2056 TIP3 H2 HT 0.417000 1.0080 0 + 6973 WT1 2057 TIP3 OH2 OT -0.834000 15.9994 0 + 6974 WT1 2057 TIP3 H1 HT 0.417000 1.0080 0 + 6975 WT1 2057 TIP3 H2 HT 0.417000 1.0080 0 + 6976 WT1 2058 TIP3 OH2 OT -0.834000 15.9994 0 + 6977 WT1 2058 TIP3 H1 HT 0.417000 1.0080 0 + 6978 WT1 2058 TIP3 H2 HT 0.417000 1.0080 0 + 6979 WT1 2059 TIP3 OH2 OT -0.834000 15.9994 0 + 6980 WT1 2059 TIP3 H1 HT 0.417000 1.0080 0 + 6981 WT1 2059 TIP3 H2 HT 0.417000 1.0080 0 + 6982 WT1 2060 TIP3 OH2 OT -0.834000 15.9994 0 + 6983 WT1 2060 TIP3 H1 HT 0.417000 1.0080 0 + 6984 WT1 2060 TIP3 H2 HT 0.417000 1.0080 0 + 6985 WT1 2061 TIP3 OH2 OT -0.834000 15.9994 0 + 6986 WT1 2061 TIP3 H1 HT 0.417000 1.0080 0 + 6987 WT1 2061 TIP3 H2 HT 0.417000 1.0080 0 + 6988 WT1 2062 TIP3 OH2 OT -0.834000 15.9994 0 + 6989 WT1 2062 TIP3 H1 HT 0.417000 1.0080 0 + 6990 WT1 2062 TIP3 H2 HT 0.417000 1.0080 0 + 6991 WT1 2063 TIP3 OH2 OT -0.834000 15.9994 0 + 6992 WT1 2063 TIP3 H1 HT 0.417000 1.0080 0 + 6993 WT1 2063 TIP3 H2 HT 0.417000 1.0080 0 + 6994 WT1 2064 TIP3 OH2 OT -0.834000 15.9994 0 + 6995 WT1 2064 TIP3 H1 HT 0.417000 1.0080 0 + 6996 WT1 2064 TIP3 H2 HT 0.417000 1.0080 0 + 6997 WT1 2065 TIP3 OH2 OT -0.834000 15.9994 0 + 6998 WT1 2065 TIP3 H1 HT 0.417000 1.0080 0 + 6999 WT1 2065 TIP3 H2 HT 0.417000 1.0080 0 + 7000 WT1 2066 TIP3 OH2 OT -0.834000 15.9994 0 + 7001 WT1 2066 TIP3 H1 HT 0.417000 1.0080 0 + 7002 WT1 2066 TIP3 H2 HT 0.417000 1.0080 0 + 7003 WT1 2067 TIP3 OH2 OT -0.834000 15.9994 0 + 7004 WT1 2067 TIP3 H1 HT 0.417000 1.0080 0 + 7005 WT1 2067 TIP3 H2 HT 0.417000 1.0080 0 + 7006 WT1 2068 TIP3 OH2 OT -0.834000 15.9994 0 + 7007 WT1 2068 TIP3 H1 HT 0.417000 1.0080 0 + 7008 WT1 2068 TIP3 H2 HT 0.417000 1.0080 0 + 7009 WT1 2069 TIP3 OH2 OT -0.834000 15.9994 0 + 7010 WT1 2069 TIP3 H1 HT 0.417000 1.0080 0 + 7011 WT1 2069 TIP3 H2 HT 0.417000 1.0080 0 + 7012 WT1 2070 TIP3 OH2 OT -0.834000 15.9994 0 + 7013 WT1 2070 TIP3 H1 HT 0.417000 1.0080 0 + 7014 WT1 2070 TIP3 H2 HT 0.417000 1.0080 0 + 7015 WT1 2071 TIP3 OH2 OT -0.834000 15.9994 0 + 7016 WT1 2071 TIP3 H1 HT 0.417000 1.0080 0 + 7017 WT1 2071 TIP3 H2 HT 0.417000 1.0080 0 + 7018 WT1 2072 TIP3 OH2 OT -0.834000 15.9994 0 + 7019 WT1 2072 TIP3 H1 HT 0.417000 1.0080 0 + 7020 WT1 2072 TIP3 H2 HT 0.417000 1.0080 0 + 7021 WT1 2073 TIP3 OH2 OT -0.834000 15.9994 0 + 7022 WT1 2073 TIP3 H1 HT 0.417000 1.0080 0 + 7023 WT1 2073 TIP3 H2 HT 0.417000 1.0080 0 + 7024 WT1 2074 TIP3 OH2 OT -0.834000 15.9994 0 + 7025 WT1 2074 TIP3 H1 HT 0.417000 1.0080 0 + 7026 WT1 2074 TIP3 H2 HT 0.417000 1.0080 0 + 7027 WT1 2077 TIP3 OH2 OT -0.834000 15.9994 0 + 7028 WT1 2077 TIP3 H1 HT 0.417000 1.0080 0 + 7029 WT1 2077 TIP3 H2 HT 0.417000 1.0080 0 + 7030 WT1 2078 TIP3 OH2 OT -0.834000 15.9994 0 + 7031 WT1 2078 TIP3 H1 HT 0.417000 1.0080 0 + 7032 WT1 2078 TIP3 H2 HT 0.417000 1.0080 0 + 7033 WT1 2079 TIP3 OH2 OT -0.834000 15.9994 0 + 7034 WT1 2079 TIP3 H1 HT 0.417000 1.0080 0 + 7035 WT1 2079 TIP3 H2 HT 0.417000 1.0080 0 + 7036 WT1 2080 TIP3 OH2 OT -0.834000 15.9994 0 + 7037 WT1 2080 TIP3 H1 HT 0.417000 1.0080 0 + 7038 WT1 2080 TIP3 H2 HT 0.417000 1.0080 0 + 7039 WT1 2081 TIP3 OH2 OT -0.834000 15.9994 0 + 7040 WT1 2081 TIP3 H1 HT 0.417000 1.0080 0 + 7041 WT1 2081 TIP3 H2 HT 0.417000 1.0080 0 + 7042 WT1 2082 TIP3 OH2 OT -0.834000 15.9994 0 + 7043 WT1 2082 TIP3 H1 HT 0.417000 1.0080 0 + 7044 WT1 2082 TIP3 H2 HT 0.417000 1.0080 0 + 7045 WT1 2083 TIP3 OH2 OT -0.834000 15.9994 0 + 7046 WT1 2083 TIP3 H1 HT 0.417000 1.0080 0 + 7047 WT1 2083 TIP3 H2 HT 0.417000 1.0080 0 + 7048 WT1 2084 TIP3 OH2 OT -0.834000 15.9994 0 + 7049 WT1 2084 TIP3 H1 HT 0.417000 1.0080 0 + 7050 WT1 2084 TIP3 H2 HT 0.417000 1.0080 0 + 7051 WT1 2087 TIP3 OH2 OT -0.834000 15.9994 0 + 7052 WT1 2087 TIP3 H1 HT 0.417000 1.0080 0 + 7053 WT1 2087 TIP3 H2 HT 0.417000 1.0080 0 + 7054 WT1 2088 TIP3 OH2 OT -0.834000 15.9994 0 + 7055 WT1 2088 TIP3 H1 HT 0.417000 1.0080 0 + 7056 WT1 2088 TIP3 H2 HT 0.417000 1.0080 0 + 7057 WT1 2089 TIP3 OH2 OT -0.834000 15.9994 0 + 7058 WT1 2089 TIP3 H1 HT 0.417000 1.0080 0 + 7059 WT1 2089 TIP3 H2 HT 0.417000 1.0080 0 + 7060 WT1 2090 TIP3 OH2 OT -0.834000 15.9994 0 + 7061 WT1 2090 TIP3 H1 HT 0.417000 1.0080 0 + 7062 WT1 2090 TIP3 H2 HT 0.417000 1.0080 0 + 7063 WT1 2091 TIP3 OH2 OT -0.834000 15.9994 0 + 7064 WT1 2091 TIP3 H1 HT 0.417000 1.0080 0 + 7065 WT1 2091 TIP3 H2 HT 0.417000 1.0080 0 + 7066 WT1 2092 TIP3 OH2 OT -0.834000 15.9994 0 + 7067 WT1 2092 TIP3 H1 HT 0.417000 1.0080 0 + 7068 WT1 2092 TIP3 H2 HT 0.417000 1.0080 0 + 7069 WT1 2093 TIP3 OH2 OT -0.834000 15.9994 0 + 7070 WT1 2093 TIP3 H1 HT 0.417000 1.0080 0 + 7071 WT1 2093 TIP3 H2 HT 0.417000 1.0080 0 + 7072 WT1 2094 TIP3 OH2 OT -0.834000 15.9994 0 + 7073 WT1 2094 TIP3 H1 HT 0.417000 1.0080 0 + 7074 WT1 2094 TIP3 H2 HT 0.417000 1.0080 0 + 7075 WT1 2095 TIP3 OH2 OT -0.834000 15.9994 0 + 7076 WT1 2095 TIP3 H1 HT 0.417000 1.0080 0 + 7077 WT1 2095 TIP3 H2 HT 0.417000 1.0080 0 + 7078 WT1 2096 TIP3 OH2 OT -0.834000 15.9994 0 + 7079 WT1 2096 TIP3 H1 HT 0.417000 1.0080 0 + 7080 WT1 2096 TIP3 H2 HT 0.417000 1.0080 0 + 7081 WT1 2097 TIP3 OH2 OT -0.834000 15.9994 0 + 7082 WT1 2097 TIP3 H1 HT 0.417000 1.0080 0 + 7083 WT1 2097 TIP3 H2 HT 0.417000 1.0080 0 + 7084 WT1 2098 TIP3 OH2 OT -0.834000 15.9994 0 + 7085 WT1 2098 TIP3 H1 HT 0.417000 1.0080 0 + 7086 WT1 2098 TIP3 H2 HT 0.417000 1.0080 0 + 7087 WT1 2099 TIP3 OH2 OT -0.834000 15.9994 0 + 7088 WT1 2099 TIP3 H1 HT 0.417000 1.0080 0 + 7089 WT1 2099 TIP3 H2 HT 0.417000 1.0080 0 + 7090 WT1 2100 TIP3 OH2 OT -0.834000 15.9994 0 + 7091 WT1 2100 TIP3 H1 HT 0.417000 1.0080 0 + 7092 WT1 2100 TIP3 H2 HT 0.417000 1.0080 0 + 7093 WT1 2102 TIP3 OH2 OT -0.834000 15.9994 0 + 7094 WT1 2102 TIP3 H1 HT 0.417000 1.0080 0 + 7095 WT1 2102 TIP3 H2 HT 0.417000 1.0080 0 + 7096 WT1 2103 TIP3 OH2 OT -0.834000 15.9994 0 + 7097 WT1 2103 TIP3 H1 HT 0.417000 1.0080 0 + 7098 WT1 2103 TIP3 H2 HT 0.417000 1.0080 0 + 7099 WT1 2104 TIP3 OH2 OT -0.834000 15.9994 0 + 7100 WT1 2104 TIP3 H1 HT 0.417000 1.0080 0 + 7101 WT1 2104 TIP3 H2 HT 0.417000 1.0080 0 + 7102 WT1 2105 TIP3 OH2 OT -0.834000 15.9994 0 + 7103 WT1 2105 TIP3 H1 HT 0.417000 1.0080 0 + 7104 WT1 2105 TIP3 H2 HT 0.417000 1.0080 0 + 7105 WT1 2106 TIP3 OH2 OT -0.834000 15.9994 0 + 7106 WT1 2106 TIP3 H1 HT 0.417000 1.0080 0 + 7107 WT1 2106 TIP3 H2 HT 0.417000 1.0080 0 + 7108 WT1 2107 TIP3 OH2 OT -0.834000 15.9994 0 + 7109 WT1 2107 TIP3 H1 HT 0.417000 1.0080 0 + 7110 WT1 2107 TIP3 H2 HT 0.417000 1.0080 0 + 7111 WT1 2108 TIP3 OH2 OT -0.834000 15.9994 0 + 7112 WT1 2108 TIP3 H1 HT 0.417000 1.0080 0 + 7113 WT1 2108 TIP3 H2 HT 0.417000 1.0080 0 + 7114 WT1 2109 TIP3 OH2 OT -0.834000 15.9994 0 + 7115 WT1 2109 TIP3 H1 HT 0.417000 1.0080 0 + 7116 WT1 2109 TIP3 H2 HT 0.417000 1.0080 0 + 7117 WT1 2111 TIP3 OH2 OT -0.834000 15.9994 0 + 7118 WT1 2111 TIP3 H1 HT 0.417000 1.0080 0 + 7119 WT1 2111 TIP3 H2 HT 0.417000 1.0080 0 + 7120 WT1 2112 TIP3 OH2 OT -0.834000 15.9994 0 + 7121 WT1 2112 TIP3 H1 HT 0.417000 1.0080 0 + 7122 WT1 2112 TIP3 H2 HT 0.417000 1.0080 0 + 7123 WT1 2113 TIP3 OH2 OT -0.834000 15.9994 0 + 7124 WT1 2113 TIP3 H1 HT 0.417000 1.0080 0 + 7125 WT1 2113 TIP3 H2 HT 0.417000 1.0080 0 + 7126 WT1 2114 TIP3 OH2 OT -0.834000 15.9994 0 + 7127 WT1 2114 TIP3 H1 HT 0.417000 1.0080 0 + 7128 WT1 2114 TIP3 H2 HT 0.417000 1.0080 0 + 7129 WT1 2115 TIP3 OH2 OT -0.834000 15.9994 0 + 7130 WT1 2115 TIP3 H1 HT 0.417000 1.0080 0 + 7131 WT1 2115 TIP3 H2 HT 0.417000 1.0080 0 + 7132 WT1 2116 TIP3 OH2 OT -0.834000 15.9994 0 + 7133 WT1 2116 TIP3 H1 HT 0.417000 1.0080 0 + 7134 WT1 2116 TIP3 H2 HT 0.417000 1.0080 0 + 7135 WT1 2117 TIP3 OH2 OT -0.834000 15.9994 0 + 7136 WT1 2117 TIP3 H1 HT 0.417000 1.0080 0 + 7137 WT1 2117 TIP3 H2 HT 0.417000 1.0080 0 + 7138 WT1 2118 TIP3 OH2 OT -0.834000 15.9994 0 + 7139 WT1 2118 TIP3 H1 HT 0.417000 1.0080 0 + 7140 WT1 2118 TIP3 H2 HT 0.417000 1.0080 0 + 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7271 WT1 2162 TIP3 H1 HT 0.417000 1.0080 0 + 7272 WT1 2162 TIP3 H2 HT 0.417000 1.0080 0 + 7273 WT1 2163 TIP3 OH2 OT -0.834000 15.9994 0 + 7274 WT1 2163 TIP3 H1 HT 0.417000 1.0080 0 + 7275 WT1 2163 TIP3 H2 HT 0.417000 1.0080 0 + 7276 WT1 2165 TIP3 OH2 OT -0.834000 15.9994 0 + 7277 WT1 2165 TIP3 H1 HT 0.417000 1.0080 0 + 7278 WT1 2165 TIP3 H2 HT 0.417000 1.0080 0 + 7279 WT1 2166 TIP3 OH2 OT -0.834000 15.9994 0 + 7280 WT1 2166 TIP3 H1 HT 0.417000 1.0080 0 + 7281 WT1 2166 TIP3 H2 HT 0.417000 1.0080 0 + 7282 WT1 2167 TIP3 OH2 OT -0.834000 15.9994 0 + 7283 WT1 2167 TIP3 H1 HT 0.417000 1.0080 0 + 7284 WT1 2167 TIP3 H2 HT 0.417000 1.0080 0 + 7285 WT1 2168 TIP3 OH2 OT -0.834000 15.9994 0 + 7286 WT1 2168 TIP3 H1 HT 0.417000 1.0080 0 + 7287 WT1 2168 TIP3 H2 HT 0.417000 1.0080 0 + 7288 WT1 2169 TIP3 OH2 OT -0.834000 15.9994 0 + 7289 WT1 2169 TIP3 H1 HT 0.417000 1.0080 0 + 7290 WT1 2169 TIP3 H2 HT 0.417000 1.0080 0 + 7291 WT1 2170 TIP3 OH2 OT -0.834000 15.9994 0 + 7292 WT1 2170 TIP3 H1 HT 0.417000 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2186 TIP3 OH2 OT -0.834000 15.9994 0 + 7337 WT1 2186 TIP3 H1 HT 0.417000 1.0080 0 + 7338 WT1 2186 TIP3 H2 HT 0.417000 1.0080 0 + 7339 WT1 2187 TIP3 OH2 OT -0.834000 15.9994 0 + 7340 WT1 2187 TIP3 H1 HT 0.417000 1.0080 0 + 7341 WT1 2187 TIP3 H2 HT 0.417000 1.0080 0 + 7342 WT1 2188 TIP3 OH2 OT -0.834000 15.9994 0 + 7343 WT1 2188 TIP3 H1 HT 0.417000 1.0080 0 + 7344 WT1 2188 TIP3 H2 HT 0.417000 1.0080 0 + 7345 WT1 2189 TIP3 OH2 OT -0.834000 15.9994 0 + 7346 WT1 2189 TIP3 H1 HT 0.417000 1.0080 0 + 7347 WT1 2189 TIP3 H2 HT 0.417000 1.0080 0 + 7348 WT1 2190 TIP3 OH2 OT -0.834000 15.9994 0 + 7349 WT1 2190 TIP3 H1 HT 0.417000 1.0080 0 + 7350 WT1 2190 TIP3 H2 HT 0.417000 1.0080 0 + 7351 WT1 2191 TIP3 OH2 OT -0.834000 15.9994 0 + 7352 WT1 2191 TIP3 H1 HT 0.417000 1.0080 0 + 7353 WT1 2191 TIP3 H2 HT 0.417000 1.0080 0 + 7354 WT1 2192 TIP3 OH2 OT -0.834000 15.9994 0 + 7355 WT1 2192 TIP3 H1 HT 0.417000 1.0080 0 + 7356 WT1 2192 TIP3 H2 HT 0.417000 1.0080 0 + 7357 WT1 2193 TIP3 OH2 OT -0.834000 15.9994 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TIP3 H2 HT 0.417000 1.0080 0 + 7402 WT1 2208 TIP3 OH2 OT -0.834000 15.9994 0 + 7403 WT1 2208 TIP3 H1 HT 0.417000 1.0080 0 + 7404 WT1 2208 TIP3 H2 HT 0.417000 1.0080 0 + 7405 WT1 2209 TIP3 OH2 OT -0.834000 15.9994 0 + 7406 WT1 2209 TIP3 H1 HT 0.417000 1.0080 0 + 7407 WT1 2209 TIP3 H2 HT 0.417000 1.0080 0 + 7408 WT1 2210 TIP3 OH2 OT -0.834000 15.9994 0 + 7409 WT1 2210 TIP3 H1 HT 0.417000 1.0080 0 + 7410 WT1 2210 TIP3 H2 HT 0.417000 1.0080 0 + 7411 WT1 2211 TIP3 OH2 OT -0.834000 15.9994 0 + 7412 WT1 2211 TIP3 H1 HT 0.417000 1.0080 0 + 7413 WT1 2211 TIP3 H2 HT 0.417000 1.0080 0 + 7414 WT1 2212 TIP3 OH2 OT -0.834000 15.9994 0 + 7415 WT1 2212 TIP3 H1 HT 0.417000 1.0080 0 + 7416 WT1 2212 TIP3 H2 HT 0.417000 1.0080 0 + 7417 WT1 2213 TIP3 OH2 OT -0.834000 15.9994 0 + 7418 WT1 2213 TIP3 H1 HT 0.417000 1.0080 0 + 7419 WT1 2213 TIP3 H2 HT 0.417000 1.0080 0 + 7420 WT1 2214 TIP3 OH2 OT -0.834000 15.9994 0 + 7421 WT1 2214 TIP3 H1 HT 0.417000 1.0080 0 + 7422 WT1 2214 TIP3 H2 HT 0.417000 1.0080 0 + 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7553 WT1 2259 TIP3 H1 HT 0.417000 1.0080 0 + 7554 WT1 2259 TIP3 H2 HT 0.417000 1.0080 0 + 7555 WT1 2260 TIP3 OH2 OT -0.834000 15.9994 0 + 7556 WT1 2260 TIP3 H1 HT 0.417000 1.0080 0 + 7557 WT1 2260 TIP3 H2 HT 0.417000 1.0080 0 + 7558 WT1 2261 TIP3 OH2 OT -0.834000 15.9994 0 + 7559 WT1 2261 TIP3 H1 HT 0.417000 1.0080 0 + 7560 WT1 2261 TIP3 H2 HT 0.417000 1.0080 0 + 7561 WT1 2262 TIP3 OH2 OT -0.834000 15.9994 0 + 7562 WT1 2262 TIP3 H1 HT 0.417000 1.0080 0 + 7563 WT1 2262 TIP3 H2 HT 0.417000 1.0080 0 + 7564 WT1 2263 TIP3 OH2 OT -0.834000 15.9994 0 + 7565 WT1 2263 TIP3 H1 HT 0.417000 1.0080 0 + 7566 WT1 2263 TIP3 H2 HT 0.417000 1.0080 0 + 7567 WT1 2264 TIP3 OH2 OT -0.834000 15.9994 0 + 7568 WT1 2264 TIP3 H1 HT 0.417000 1.0080 0 + 7569 WT1 2264 TIP3 H2 HT 0.417000 1.0080 0 + 7570 WT1 2265 TIP3 OH2 OT -0.834000 15.9994 0 + 7571 WT1 2265 TIP3 H1 HT 0.417000 1.0080 0 + 7572 WT1 2265 TIP3 H2 HT 0.417000 1.0080 0 + 7573 WT1 2266 TIP3 OH2 OT -0.834000 15.9994 0 + 7574 WT1 2266 TIP3 H1 HT 0.417000 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2283 TIP3 OH2 OT -0.834000 15.9994 0 + 7619 WT1 2283 TIP3 H1 HT 0.417000 1.0080 0 + 7620 WT1 2283 TIP3 H2 HT 0.417000 1.0080 0 + 7621 WT1 2284 TIP3 OH2 OT -0.834000 15.9994 0 + 7622 WT1 2284 TIP3 H1 HT 0.417000 1.0080 0 + 7623 WT1 2284 TIP3 H2 HT 0.417000 1.0080 0 + 7624 WT1 2285 TIP3 OH2 OT -0.834000 15.9994 0 + 7625 WT1 2285 TIP3 H1 HT 0.417000 1.0080 0 + 7626 WT1 2285 TIP3 H2 HT 0.417000 1.0080 0 + 7627 WT1 2286 TIP3 OH2 OT -0.834000 15.9994 0 + 7628 WT1 2286 TIP3 H1 HT 0.417000 1.0080 0 + 7629 WT1 2286 TIP3 H2 HT 0.417000 1.0080 0 + 7630 WT1 2287 TIP3 OH2 OT -0.834000 15.9994 0 + 7631 WT1 2287 TIP3 H1 HT 0.417000 1.0080 0 + 7632 WT1 2287 TIP3 H2 HT 0.417000 1.0080 0 + 7633 WT1 2288 TIP3 OH2 OT -0.834000 15.9994 0 + 7634 WT1 2288 TIP3 H1 HT 0.417000 1.0080 0 + 7635 WT1 2288 TIP3 H2 HT 0.417000 1.0080 0 + 7636 WT1 2289 TIP3 OH2 OT -0.834000 15.9994 0 + 7637 WT1 2289 TIP3 H1 HT 0.417000 1.0080 0 + 7638 WT1 2289 TIP3 H2 HT 0.417000 1.0080 0 + 7639 WT1 2290 TIP3 OH2 OT -0.834000 15.9994 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7705 WT1 2316 TIP3 OH2 OT -0.834000 15.9994 0 + 7706 WT1 2316 TIP3 H1 HT 0.417000 1.0080 0 + 7707 WT1 2316 TIP3 H2 HT 0.417000 1.0080 0 + 7708 WT1 2317 TIP3 OH2 OT -0.834000 15.9994 0 + 7709 WT1 2317 TIP3 H1 HT 0.417000 1.0080 0 + 7710 WT1 2317 TIP3 H2 HT 0.417000 1.0080 0 + 7711 WT1 2318 TIP3 OH2 OT -0.834000 15.9994 0 + 7712 WT1 2318 TIP3 H1 HT 0.417000 1.0080 0 + 7713 WT1 2318 TIP3 H2 HT 0.417000 1.0080 0 + 7714 WT1 2319 TIP3 OH2 OT -0.834000 15.9994 0 + 7715 WT1 2319 TIP3 H1 HT 0.417000 1.0080 0 + 7716 WT1 2319 TIP3 H2 HT 0.417000 1.0080 0 + 7717 WT1 2321 TIP3 OH2 OT -0.834000 15.9994 0 + 7718 WT1 2321 TIP3 H1 HT 0.417000 1.0080 0 + 7719 WT1 2321 TIP3 H2 HT 0.417000 1.0080 0 + 7720 WT1 2322 TIP3 OH2 OT -0.834000 15.9994 0 + 7721 WT1 2322 TIP3 H1 HT 0.417000 1.0080 0 + 7722 WT1 2322 TIP3 H2 HT 0.417000 1.0080 0 + 7723 WT1 2323 TIP3 OH2 OT -0.834000 15.9994 0 + 7724 WT1 2323 TIP3 H1 HT 0.417000 1.0080 0 + 7725 WT1 2323 TIP3 H2 HT 0.417000 1.0080 0 + 7726 WT1 2324 TIP3 OH2 OT 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2331 TIP3 H1 HT 0.417000 1.0080 0 + 7749 WT1 2331 TIP3 H2 HT 0.417000 1.0080 0 + 7750 WT1 2332 TIP3 OH2 OT -0.834000 15.9994 0 + 7751 WT1 2332 TIP3 H1 HT 0.417000 1.0080 0 + 7752 WT1 2332 TIP3 H2 HT 0.417000 1.0080 0 + 7753 WT1 2333 TIP3 OH2 OT -0.834000 15.9994 0 + 7754 WT1 2333 TIP3 H1 HT 0.417000 1.0080 0 + 7755 WT1 2333 TIP3 H2 HT 0.417000 1.0080 0 + 7756 WT1 2334 TIP3 OH2 OT -0.834000 15.9994 0 + 7757 WT1 2334 TIP3 H1 HT 0.417000 1.0080 0 + 7758 WT1 2334 TIP3 H2 HT 0.417000 1.0080 0 + 7759 WT1 2335 TIP3 OH2 OT -0.834000 15.9994 0 + 7760 WT1 2335 TIP3 H1 HT 0.417000 1.0080 0 + 7761 WT1 2335 TIP3 H2 HT 0.417000 1.0080 0 + 7762 WT1 2336 TIP3 OH2 OT -0.834000 15.9994 0 + 7763 WT1 2336 TIP3 H1 HT 0.417000 1.0080 0 + 7764 WT1 2336 TIP3 H2 HT 0.417000 1.0080 0 + 7765 WT1 2337 TIP3 OH2 OT -0.834000 15.9994 0 + 7766 WT1 2337 TIP3 H1 HT 0.417000 1.0080 0 + 7767 WT1 2337 TIP3 H2 HT 0.417000 1.0080 0 + 7768 WT1 2338 TIP3 OH2 OT -0.834000 15.9994 0 + 7769 WT1 2338 TIP3 H1 HT 0.417000 1.0080 0 + 7770 WT1 2338 TIP3 H2 HT 0.417000 1.0080 0 + 7771 WT1 2339 TIP3 OH2 OT -0.834000 15.9994 0 + 7772 WT1 2339 TIP3 H1 HT 0.417000 1.0080 0 + 7773 WT1 2339 TIP3 H2 HT 0.417000 1.0080 0 + 7774 WT1 2340 TIP3 OH2 OT -0.834000 15.9994 0 + 7775 WT1 2340 TIP3 H1 HT 0.417000 1.0080 0 + 7776 WT1 2340 TIP3 H2 HT 0.417000 1.0080 0 + 7777 WT1 2341 TIP3 OH2 OT -0.834000 15.9994 0 + 7778 WT1 2341 TIP3 H1 HT 0.417000 1.0080 0 + 7779 WT1 2341 TIP3 H2 HT 0.417000 1.0080 0 + 7780 WT1 2342 TIP3 OH2 OT -0.834000 15.9994 0 + 7781 WT1 2342 TIP3 H1 HT 0.417000 1.0080 0 + 7782 WT1 2342 TIP3 H2 HT 0.417000 1.0080 0 + 7783 WT1 2344 TIP3 OH2 OT -0.834000 15.9994 0 + 7784 WT1 2344 TIP3 H1 HT 0.417000 1.0080 0 + 7785 WT1 2344 TIP3 H2 HT 0.417000 1.0080 0 + 7786 WT1 2345 TIP3 OH2 OT -0.834000 15.9994 0 + 7787 WT1 2345 TIP3 H1 HT 0.417000 1.0080 0 + 7788 WT1 2345 TIP3 H2 HT 0.417000 1.0080 0 + 7789 WT1 2346 TIP3 OH2 OT -0.834000 15.9994 0 + 7790 WT1 2346 TIP3 H1 HT 0.417000 1.0080 0 + 7791 WT1 2346 TIP3 H2 HT 0.417000 1.0080 0 + 7792 WT1 2347 TIP3 OH2 OT -0.834000 15.9994 0 + 7793 WT1 2347 TIP3 H1 HT 0.417000 1.0080 0 + 7794 WT1 2347 TIP3 H2 HT 0.417000 1.0080 0 + 7795 WT1 2348 TIP3 OH2 OT -0.834000 15.9994 0 + 7796 WT1 2348 TIP3 H1 HT 0.417000 1.0080 0 + 7797 WT1 2348 TIP3 H2 HT 0.417000 1.0080 0 + 7798 WT1 2349 TIP3 OH2 OT -0.834000 15.9994 0 + 7799 WT1 2349 TIP3 H1 HT 0.417000 1.0080 0 + 7800 WT1 2349 TIP3 H2 HT 0.417000 1.0080 0 + 7801 WT1 2350 TIP3 OH2 OT -0.834000 15.9994 0 + 7802 WT1 2350 TIP3 H1 HT 0.417000 1.0080 0 + 7803 WT1 2350 TIP3 H2 HT 0.417000 1.0080 0 + 7804 WT1 2351 TIP3 OH2 OT -0.834000 15.9994 0 + 7805 WT1 2351 TIP3 H1 HT 0.417000 1.0080 0 + 7806 WT1 2351 TIP3 H2 HT 0.417000 1.0080 0 + 7807 WT1 2352 TIP3 OH2 OT -0.834000 15.9994 0 + 7808 WT1 2352 TIP3 H1 HT 0.417000 1.0080 0 + 7809 WT1 2352 TIP3 H2 HT 0.417000 1.0080 0 + 7810 WT1 2353 TIP3 OH2 OT -0.834000 15.9994 0 + 7811 WT1 2353 TIP3 H1 HT 0.417000 1.0080 0 + 7812 WT1 2353 TIP3 H2 HT 0.417000 1.0080 0 + 7813 WT1 2354 TIP3 OH2 OT -0.834000 15.9994 0 + 7814 WT1 2354 TIP3 H1 HT 0.417000 1.0080 0 + 7815 WT1 2354 TIP3 H2 HT 0.417000 1.0080 0 + 7816 WT1 2355 TIP3 OH2 OT -0.834000 15.9994 0 + 7817 WT1 2355 TIP3 H1 HT 0.417000 1.0080 0 + 7818 WT1 2355 TIP3 H2 HT 0.417000 1.0080 0 + 7819 WT1 2356 TIP3 OH2 OT -0.834000 15.9994 0 + 7820 WT1 2356 TIP3 H1 HT 0.417000 1.0080 0 + 7821 WT1 2356 TIP3 H2 HT 0.417000 1.0080 0 + 7822 WT1 2357 TIP3 OH2 OT -0.834000 15.9994 0 + 7823 WT1 2357 TIP3 H1 HT 0.417000 1.0080 0 + 7824 WT1 2357 TIP3 H2 HT 0.417000 1.0080 0 + 7825 WT1 2358 TIP3 OH2 OT -0.834000 15.9994 0 + 7826 WT1 2358 TIP3 H1 HT 0.417000 1.0080 0 + 7827 WT1 2358 TIP3 H2 HT 0.417000 1.0080 0 + 7828 WT1 2359 TIP3 OH2 OT -0.834000 15.9994 0 + 7829 WT1 2359 TIP3 H1 HT 0.417000 1.0080 0 + 7830 WT1 2359 TIP3 H2 HT 0.417000 1.0080 0 + 7831 WT1 2360 TIP3 OH2 OT -0.834000 15.9994 0 + 7832 WT1 2360 TIP3 H1 HT 0.417000 1.0080 0 + 7833 WT1 2360 TIP3 H2 HT 0.417000 1.0080 0 + 7834 WT1 2361 TIP3 OH2 OT -0.834000 15.9994 0 + 7835 WT1 2361 TIP3 H1 HT 0.417000 1.0080 0 + 7836 WT1 2361 TIP3 H2 HT 0.417000 1.0080 0 + 7837 WT1 2362 TIP3 OH2 OT -0.834000 15.9994 0 + 7838 WT1 2362 TIP3 H1 HT 0.417000 1.0080 0 + 7839 WT1 2362 TIP3 H2 HT 0.417000 1.0080 0 + 7840 WT1 2363 TIP3 OH2 OT -0.834000 15.9994 0 + 7841 WT1 2363 TIP3 H1 HT 0.417000 1.0080 0 + 7842 WT1 2363 TIP3 H2 HT 0.417000 1.0080 0 + 7843 WT1 2366 TIP3 OH2 OT -0.834000 15.9994 0 + 7844 WT1 2366 TIP3 H1 HT 0.417000 1.0080 0 + 7845 WT1 2366 TIP3 H2 HT 0.417000 1.0080 0 + 7846 WT1 2368 TIP3 OH2 OT -0.834000 15.9994 0 + 7847 WT1 2368 TIP3 H1 HT 0.417000 1.0080 0 + 7848 WT1 2368 TIP3 H2 HT 0.417000 1.0080 0 + 7849 WT1 2369 TIP3 OH2 OT -0.834000 15.9994 0 + 7850 WT1 2369 TIP3 H1 HT 0.417000 1.0080 0 + 7851 WT1 2369 TIP3 H2 HT 0.417000 1.0080 0 + 7852 WT1 2370 TIP3 OH2 OT -0.834000 15.9994 0 + 7853 WT1 2370 TIP3 H1 HT 0.417000 1.0080 0 + 7854 WT1 2370 TIP3 H2 HT 0.417000 1.0080 0 + 7855 WT1 2371 TIP3 OH2 OT -0.834000 15.9994 0 + 7856 WT1 2371 TIP3 H1 HT 0.417000 1.0080 0 + 7857 WT1 2371 TIP3 H2 HT 0.417000 1.0080 0 + 7858 WT1 2372 TIP3 OH2 OT -0.834000 15.9994 0 + 7859 WT1 2372 TIP3 H1 HT 0.417000 1.0080 0 + 7860 WT1 2372 TIP3 H2 HT 0.417000 1.0080 0 + 7861 WT1 2374 TIP3 OH2 OT -0.834000 15.9994 0 + 7862 WT1 2374 TIP3 H1 HT 0.417000 1.0080 0 + 7863 WT1 2374 TIP3 H2 HT 0.417000 1.0080 0 + 7864 WT1 2376 TIP3 OH2 OT -0.834000 15.9994 0 + 7865 WT1 2376 TIP3 H1 HT 0.417000 1.0080 0 + 7866 WT1 2376 TIP3 H2 HT 0.417000 1.0080 0 + 7867 WT1 2377 TIP3 OH2 OT -0.834000 15.9994 0 + 7868 WT1 2377 TIP3 H1 HT 0.417000 1.0080 0 + 7869 WT1 2377 TIP3 H2 HT 0.417000 1.0080 0 + 7870 WT1 2380 TIP3 OH2 OT -0.834000 15.9994 0 + 7871 WT1 2380 TIP3 H1 HT 0.417000 1.0080 0 + 7872 WT1 2380 TIP3 H2 HT 0.417000 1.0080 0 + 7873 WT1 2381 TIP3 OH2 OT -0.834000 15.9994 0 + 7874 WT1 2381 TIP3 H1 HT 0.417000 1.0080 0 + 7875 WT1 2381 TIP3 H2 HT 0.417000 1.0080 0 + 7876 WT1 2383 TIP3 OH2 OT -0.834000 15.9994 0 + 7877 WT1 2383 TIP3 H1 HT 0.417000 1.0080 0 + 7878 WT1 2383 TIP3 H2 HT 0.417000 1.0080 0 + 7879 WT1 2384 TIP3 OH2 OT -0.834000 15.9994 0 + 7880 WT1 2384 TIP3 H1 HT 0.417000 1.0080 0 + 7881 WT1 2384 TIP3 H2 HT 0.417000 1.0080 0 + 7882 WT1 2385 TIP3 OH2 OT -0.834000 15.9994 0 + 7883 WT1 2385 TIP3 H1 HT 0.417000 1.0080 0 + 7884 WT1 2385 TIP3 H2 HT 0.417000 1.0080 0 + 7885 WT1 2386 TIP3 OH2 OT -0.834000 15.9994 0 + 7886 WT1 2386 TIP3 H1 HT 0.417000 1.0080 0 + 7887 WT1 2386 TIP3 H2 HT 0.417000 1.0080 0 + 7888 WT1 2387 TIP3 OH2 OT -0.834000 15.9994 0 + 7889 WT1 2387 TIP3 H1 HT 0.417000 1.0080 0 + 7890 WT1 2387 TIP3 H2 HT 0.417000 1.0080 0 + 7891 WT1 2389 TIP3 OH2 OT -0.834000 15.9994 0 + 7892 WT1 2389 TIP3 H1 HT 0.417000 1.0080 0 + 7893 WT1 2389 TIP3 H2 HT 0.417000 1.0080 0 + 7894 WT1 2390 TIP3 OH2 OT -0.834000 15.9994 0 + 7895 WT1 2390 TIP3 H1 HT 0.417000 1.0080 0 + 7896 WT1 2390 TIP3 H2 HT 0.417000 1.0080 0 + 7897 WT1 2391 TIP3 OH2 OT -0.834000 15.9994 0 + 7898 WT1 2391 TIP3 H1 HT 0.417000 1.0080 0 + 7899 WT1 2391 TIP3 H2 HT 0.417000 1.0080 0 + 7900 WT1 2392 TIP3 OH2 OT -0.834000 15.9994 0 + 7901 WT1 2392 TIP3 H1 HT 0.417000 1.0080 0 + 7902 WT1 2392 TIP3 H2 HT 0.417000 1.0080 0 + 7903 WT1 2393 TIP3 OH2 OT -0.834000 15.9994 0 + 7904 WT1 2393 TIP3 H1 HT 0.417000 1.0080 0 + 7905 WT1 2393 TIP3 H2 HT 0.417000 1.0080 0 + 7906 WT1 2394 TIP3 OH2 OT -0.834000 15.9994 0 + 7907 WT1 2394 TIP3 H1 HT 0.417000 1.0080 0 + 7908 WT1 2394 TIP3 H2 HT 0.417000 1.0080 0 + 7909 WT1 2395 TIP3 OH2 OT -0.834000 15.9994 0 + 7910 WT1 2395 TIP3 H1 HT 0.417000 1.0080 0 + 7911 WT1 2395 TIP3 H2 HT 0.417000 1.0080 0 + 7912 WT1 2396 TIP3 OH2 OT -0.834000 15.9994 0 + 7913 WT1 2396 TIP3 H1 HT 0.417000 1.0080 0 + 7914 WT1 2396 TIP3 H2 HT 0.417000 1.0080 0 + 7915 WT1 2397 TIP3 OH2 OT -0.834000 15.9994 0 + 7916 WT1 2397 TIP3 H1 HT 0.417000 1.0080 0 + 7917 WT1 2397 TIP3 H2 HT 0.417000 1.0080 0 + 7918 WT1 2399 TIP3 OH2 OT -0.834000 15.9994 0 + 7919 WT1 2399 TIP3 H1 HT 0.417000 1.0080 0 + 7920 WT1 2399 TIP3 H2 HT 0.417000 1.0080 0 + 7921 WT1 2400 TIP3 OH2 OT -0.834000 15.9994 0 + 7922 WT1 2400 TIP3 H1 HT 0.417000 1.0080 0 + 7923 WT1 2400 TIP3 H2 HT 0.417000 1.0080 0 + 7924 WT1 2401 TIP3 OH2 OT -0.834000 15.9994 0 + 7925 WT1 2401 TIP3 H1 HT 0.417000 1.0080 0 + 7926 WT1 2401 TIP3 H2 HT 0.417000 1.0080 0 + 7927 WT1 2402 TIP3 OH2 OT -0.834000 15.9994 0 + 7928 WT1 2402 TIP3 H1 HT 0.417000 1.0080 0 + 7929 WT1 2402 TIP3 H2 HT 0.417000 1.0080 0 + 7930 WT1 2403 TIP3 OH2 OT -0.834000 15.9994 0 + 7931 WT1 2403 TIP3 H1 HT 0.417000 1.0080 0 + 7932 WT1 2403 TIP3 H2 HT 0.417000 1.0080 0 + 7933 WT1 2404 TIP3 OH2 OT -0.834000 15.9994 0 + 7934 WT1 2404 TIP3 H1 HT 0.417000 1.0080 0 + 7935 WT1 2404 TIP3 H2 HT 0.417000 1.0080 0 + 7936 WT1 2405 TIP3 OH2 OT -0.834000 15.9994 0 + 7937 WT1 2405 TIP3 H1 HT 0.417000 1.0080 0 + 7938 WT1 2405 TIP3 H2 HT 0.417000 1.0080 0 + 7939 WT1 2406 TIP3 OH2 OT -0.834000 15.9994 0 + 7940 WT1 2406 TIP3 H1 HT 0.417000 1.0080 0 + 7941 WT1 2406 TIP3 H2 HT 0.417000 1.0080 0 + 7942 WT1 2408 TIP3 OH2 OT -0.834000 15.9994 0 + 7943 WT1 2408 TIP3 H1 HT 0.417000 1.0080 0 + 7944 WT1 2408 TIP3 H2 HT 0.417000 1.0080 0 + 7945 WT1 2409 TIP3 OH2 OT -0.834000 15.9994 0 + 7946 WT1 2409 TIP3 H1 HT 0.417000 1.0080 0 + 7947 WT1 2409 TIP3 H2 HT 0.417000 1.0080 0 + 7948 WT1 2410 TIP3 OH2 OT -0.834000 15.9994 0 + 7949 WT1 2410 TIP3 H1 HT 0.417000 1.0080 0 + 7950 WT1 2410 TIP3 H2 HT 0.417000 1.0080 0 + 7951 WT1 2411 TIP3 OH2 OT -0.834000 15.9994 0 + 7952 WT1 2411 TIP3 H1 HT 0.417000 1.0080 0 + 7953 WT1 2411 TIP3 H2 HT 0.417000 1.0080 0 + 7954 WT1 2412 TIP3 OH2 OT -0.834000 15.9994 0 + 7955 WT1 2412 TIP3 H1 HT 0.417000 1.0080 0 + 7956 WT1 2412 TIP3 H2 HT 0.417000 1.0080 0 + 7957 WT1 2413 TIP3 OH2 OT -0.834000 15.9994 0 + 7958 WT1 2413 TIP3 H1 HT 0.417000 1.0080 0 + 7959 WT1 2413 TIP3 H2 HT 0.417000 1.0080 0 + 7960 WT1 2414 TIP3 OH2 OT -0.834000 15.9994 0 + 7961 WT1 2414 TIP3 H1 HT 0.417000 1.0080 0 + 7962 WT1 2414 TIP3 H2 HT 0.417000 1.0080 0 + 7963 WT1 2415 TIP3 OH2 OT -0.834000 15.9994 0 + 7964 WT1 2415 TIP3 H1 HT 0.417000 1.0080 0 + 7965 WT1 2415 TIP3 H2 HT 0.417000 1.0080 0 + 7966 WT1 2416 TIP3 OH2 OT -0.834000 15.9994 0 + 7967 WT1 2416 TIP3 H1 HT 0.417000 1.0080 0 + 7968 WT1 2416 TIP3 H2 HT 0.417000 1.0080 0 + 7969 WT1 2417 TIP3 OH2 OT -0.834000 15.9994 0 + 7970 WT1 2417 TIP3 H1 HT 0.417000 1.0080 0 + 7971 WT1 2417 TIP3 H2 HT 0.417000 1.0080 0 + 7972 WT1 2419 TIP3 OH2 OT -0.834000 15.9994 0 + 7973 WT1 2419 TIP3 H1 HT 0.417000 1.0080 0 + 7974 WT1 2419 TIP3 H2 HT 0.417000 1.0080 0 + 7975 WT1 2421 TIP3 OH2 OT -0.834000 15.9994 0 + 7976 WT1 2421 TIP3 H1 HT 0.417000 1.0080 0 + 7977 WT1 2421 TIP3 H2 HT 0.417000 1.0080 0 + 7978 WT1 2422 TIP3 OH2 OT -0.834000 15.9994 0 + 7979 WT1 2422 TIP3 H1 HT 0.417000 1.0080 0 + 7980 WT1 2422 TIP3 H2 HT 0.417000 1.0080 0 + 7981 WT1 2423 TIP3 OH2 OT -0.834000 15.9994 0 + 7982 WT1 2423 TIP3 H1 HT 0.417000 1.0080 0 + 7983 WT1 2423 TIP3 H2 HT 0.417000 1.0080 0 + 7984 WT1 2425 TIP3 OH2 OT -0.834000 15.9994 0 + 7985 WT1 2425 TIP3 H1 HT 0.417000 1.0080 0 + 7986 WT1 2425 TIP3 H2 HT 0.417000 1.0080 0 + 7987 WT1 2426 TIP3 OH2 OT -0.834000 15.9994 0 + 7988 WT1 2426 TIP3 H1 HT 0.417000 1.0080 0 + 7989 WT1 2426 TIP3 H2 HT 0.417000 1.0080 0 + 7990 WT1 2428 TIP3 OH2 OT -0.834000 15.9994 0 + 7991 WT1 2428 TIP3 H1 HT 0.417000 1.0080 0 + 7992 WT1 2428 TIP3 H2 HT 0.417000 1.0080 0 + 7993 WT1 2429 TIP3 OH2 OT -0.834000 15.9994 0 + 7994 WT1 2429 TIP3 H1 HT 0.417000 1.0080 0 + 7995 WT1 2429 TIP3 H2 HT 0.417000 1.0080 0 + 7996 WT1 2430 TIP3 OH2 OT -0.834000 15.9994 0 + 7997 WT1 2430 TIP3 H1 HT 0.417000 1.0080 0 + 7998 WT1 2430 TIP3 H2 HT 0.417000 1.0080 0 + 7999 WT1 2431 TIP3 OH2 OT -0.834000 15.9994 0 + 8000 WT1 2431 TIP3 H1 HT 0.417000 1.0080 0 + 8001 WT1 2431 TIP3 H2 HT 0.417000 1.0080 0 + 8002 WT1 2432 TIP3 OH2 OT -0.834000 15.9994 0 + 8003 WT1 2432 TIP3 H1 HT 0.417000 1.0080 0 + 8004 WT1 2432 TIP3 H2 HT 0.417000 1.0080 0 + 8005 WT1 2433 TIP3 OH2 OT -0.834000 15.9994 0 + 8006 WT1 2433 TIP3 H1 HT 0.417000 1.0080 0 + 8007 WT1 2433 TIP3 H2 HT 0.417000 1.0080 0 + 8008 WT1 2434 TIP3 OH2 OT -0.834000 15.9994 0 + 8009 WT1 2434 TIP3 H1 HT 0.417000 1.0080 0 + 8010 WT1 2434 TIP3 H2 HT 0.417000 1.0080 0 + 8011 WT1 2435 TIP3 OH2 OT -0.834000 15.9994 0 + 8012 WT1 2435 TIP3 H1 HT 0.417000 1.0080 0 + 8013 WT1 2435 TIP3 H2 HT 0.417000 1.0080 0 + 8014 WT1 2436 TIP3 OH2 OT -0.834000 15.9994 0 + 8015 WT1 2436 TIP3 H1 HT 0.417000 1.0080 0 + 8016 WT1 2436 TIP3 H2 HT 0.417000 1.0080 0 + 8017 WT1 2437 TIP3 OH2 OT -0.834000 15.9994 0 + 8018 WT1 2437 TIP3 H1 HT 0.417000 1.0080 0 + 8019 WT1 2437 TIP3 H2 HT 0.417000 1.0080 0 + 8020 WT1 2438 TIP3 OH2 OT -0.834000 15.9994 0 + 8021 WT1 2438 TIP3 H1 HT 0.417000 1.0080 0 + 8022 WT1 2438 TIP3 H2 HT 0.417000 1.0080 0 + 8023 WT1 2440 TIP3 OH2 OT -0.834000 15.9994 0 + 8024 WT1 2440 TIP3 H1 HT 0.417000 1.0080 0 + 8025 WT1 2440 TIP3 H2 HT 0.417000 1.0080 0 + 8026 WT1 2441 TIP3 OH2 OT -0.834000 15.9994 0 + 8027 WT1 2441 TIP3 H1 HT 0.417000 1.0080 0 + 8028 WT1 2441 TIP3 H2 HT 0.417000 1.0080 0 + 8029 WT1 2442 TIP3 OH2 OT -0.834000 15.9994 0 + 8030 WT1 2442 TIP3 H1 HT 0.417000 1.0080 0 + 8031 WT1 2442 TIP3 H2 HT 0.417000 1.0080 0 + 8032 WT1 2443 TIP3 OH2 OT -0.834000 15.9994 0 + 8033 WT1 2443 TIP3 H1 HT 0.417000 1.0080 0 + 8034 WT1 2443 TIP3 H2 HT 0.417000 1.0080 0 + 8035 WT1 2446 TIP3 OH2 OT -0.834000 15.9994 0 + 8036 WT1 2446 TIP3 H1 HT 0.417000 1.0080 0 + 8037 WT1 2446 TIP3 H2 HT 0.417000 1.0080 0 + 8038 WT1 2447 TIP3 OH2 OT -0.834000 15.9994 0 + 8039 WT1 2447 TIP3 H1 HT 0.417000 1.0080 0 + 8040 WT1 2447 TIP3 H2 HT 0.417000 1.0080 0 + 8041 WT1 2448 TIP3 OH2 OT -0.834000 15.9994 0 + 8042 WT1 2448 TIP3 H1 HT 0.417000 1.0080 0 + 8043 WT1 2448 TIP3 H2 HT 0.417000 1.0080 0 + 8044 WT1 2449 TIP3 OH2 OT -0.834000 15.9994 0 + 8045 WT1 2449 TIP3 H1 HT 0.417000 1.0080 0 + 8046 WT1 2449 TIP3 H2 HT 0.417000 1.0080 0 + 8047 WT1 2450 TIP3 OH2 OT -0.834000 15.9994 0 + 8048 WT1 2450 TIP3 H1 HT 0.417000 1.0080 0 + 8049 WT1 2450 TIP3 H2 HT 0.417000 1.0080 0 + 8050 WT1 2451 TIP3 OH2 OT -0.834000 15.9994 0 + 8051 WT1 2451 TIP3 H1 HT 0.417000 1.0080 0 + 8052 WT1 2451 TIP3 H2 HT 0.417000 1.0080 0 + 8053 WT1 2452 TIP3 OH2 OT -0.834000 15.9994 0 + 8054 WT1 2452 TIP3 H1 HT 0.417000 1.0080 0 + 8055 WT1 2452 TIP3 H2 HT 0.417000 1.0080 0 + 8056 WT1 2453 TIP3 OH2 OT -0.834000 15.9994 0 + 8057 WT1 2453 TIP3 H1 HT 0.417000 1.0080 0 + 8058 WT1 2453 TIP3 H2 HT 0.417000 1.0080 0 + 8059 WT1 2454 TIP3 OH2 OT -0.834000 15.9994 0 + 8060 WT1 2454 TIP3 H1 HT 0.417000 1.0080 0 + 8061 WT1 2454 TIP3 H2 HT 0.417000 1.0080 0 + 8062 WT1 2455 TIP3 OH2 OT -0.834000 15.9994 0 + 8063 WT1 2455 TIP3 H1 HT 0.417000 1.0080 0 + 8064 WT1 2455 TIP3 H2 HT 0.417000 1.0080 0 + 8065 WT1 2456 TIP3 OH2 OT -0.834000 15.9994 0 + 8066 WT1 2456 TIP3 H1 HT 0.417000 1.0080 0 + 8067 WT1 2456 TIP3 H2 HT 0.417000 1.0080 0 + 8068 WT1 2457 TIP3 OH2 OT -0.834000 15.9994 0 + 8069 WT1 2457 TIP3 H1 HT 0.417000 1.0080 0 + 8070 WT1 2457 TIP3 H2 HT 0.417000 1.0080 0 + 8071 WT1 2458 TIP3 OH2 OT -0.834000 15.9994 0 + 8072 WT1 2458 TIP3 H1 HT 0.417000 1.0080 0 + 8073 WT1 2458 TIP3 H2 HT 0.417000 1.0080 0 + 8074 WT1 2459 TIP3 OH2 OT -0.834000 15.9994 0 + 8075 WT1 2459 TIP3 H1 HT 0.417000 1.0080 0 + 8076 WT1 2459 TIP3 H2 HT 0.417000 1.0080 0 + 8077 WT1 2460 TIP3 OH2 OT -0.834000 15.9994 0 + 8078 WT1 2460 TIP3 H1 HT 0.417000 1.0080 0 + 8079 WT1 2460 TIP3 H2 HT 0.417000 1.0080 0 + 8080 WT1 2461 TIP3 OH2 OT -0.834000 15.9994 0 + 8081 WT1 2461 TIP3 H1 HT 0.417000 1.0080 0 + 8082 WT1 2461 TIP3 H2 HT 0.417000 1.0080 0 + 8083 WT1 2462 TIP3 OH2 OT -0.834000 15.9994 0 + 8084 WT1 2462 TIP3 H1 HT 0.417000 1.0080 0 + 8085 WT1 2462 TIP3 H2 HT 0.417000 1.0080 0 + 8086 WT1 2463 TIP3 OH2 OT -0.834000 15.9994 0 + 8087 WT1 2463 TIP3 H1 HT 0.417000 1.0080 0 + 8088 WT1 2463 TIP3 H2 HT 0.417000 1.0080 0 + 8089 WT1 2464 TIP3 OH2 OT -0.834000 15.9994 0 + 8090 WT1 2464 TIP3 H1 HT 0.417000 1.0080 0 + 8091 WT1 2464 TIP3 H2 HT 0.417000 1.0080 0 + 8092 WT1 2467 TIP3 OH2 OT -0.834000 15.9994 0 + 8093 WT1 2467 TIP3 H1 HT 0.417000 1.0080 0 + 8094 WT1 2467 TIP3 H2 HT 0.417000 1.0080 0 + 8095 WT1 2468 TIP3 OH2 OT -0.834000 15.9994 0 + 8096 WT1 2468 TIP3 H1 HT 0.417000 1.0080 0 + 8097 WT1 2468 TIP3 H2 HT 0.417000 1.0080 0 + 8098 WT1 2470 TIP3 OH2 OT -0.834000 15.9994 0 + 8099 WT1 2470 TIP3 H1 HT 0.417000 1.0080 0 + 8100 WT1 2470 TIP3 H2 HT 0.417000 1.0080 0 + 8101 WT1 2471 TIP3 OH2 OT -0.834000 15.9994 0 + 8102 WT1 2471 TIP3 H1 HT 0.417000 1.0080 0 + 8103 WT1 2471 TIP3 H2 HT 0.417000 1.0080 0 + 8104 WT1 2472 TIP3 OH2 OT -0.834000 15.9994 0 + 8105 WT1 2472 TIP3 H1 HT 0.417000 1.0080 0 + 8106 WT1 2472 TIP3 H2 HT 0.417000 1.0080 0 + 8107 WT1 2473 TIP3 OH2 OT -0.834000 15.9994 0 + 8108 WT1 2473 TIP3 H1 HT 0.417000 1.0080 0 + 8109 WT1 2473 TIP3 H2 HT 0.417000 1.0080 0 + 8110 WT1 2474 TIP3 OH2 OT -0.834000 15.9994 0 + 8111 WT1 2474 TIP3 H1 HT 0.417000 1.0080 0 + 8112 WT1 2474 TIP3 H2 HT 0.417000 1.0080 0 + 8113 WT1 2475 TIP3 OH2 OT -0.834000 15.9994 0 + 8114 WT1 2475 TIP3 H1 HT 0.417000 1.0080 0 + 8115 WT1 2475 TIP3 H2 HT 0.417000 1.0080 0 + 8116 WT1 2476 TIP3 OH2 OT -0.834000 15.9994 0 + 8117 WT1 2476 TIP3 H1 HT 0.417000 1.0080 0 + 8118 WT1 2476 TIP3 H2 HT 0.417000 1.0080 0 + 8119 WT1 2478 TIP3 OH2 OT -0.834000 15.9994 0 + 8120 WT1 2478 TIP3 H1 HT 0.417000 1.0080 0 + 8121 WT1 2478 TIP3 H2 HT 0.417000 1.0080 0 + 8122 WT1 2479 TIP3 OH2 OT -0.834000 15.9994 0 + 8123 WT1 2479 TIP3 H1 HT 0.417000 1.0080 0 + 8124 WT1 2479 TIP3 H2 HT 0.417000 1.0080 0 + 8125 WT1 2480 TIP3 OH2 OT -0.834000 15.9994 0 + 8126 WT1 2480 TIP3 H1 HT 0.417000 1.0080 0 + 8127 WT1 2480 TIP3 H2 HT 0.417000 1.0080 0 + 8128 WT1 2481 TIP3 OH2 OT -0.834000 15.9994 0 + 8129 WT1 2481 TIP3 H1 HT 0.417000 1.0080 0 + 8130 WT1 2481 TIP3 H2 HT 0.417000 1.0080 0 + 8131 WT1 2482 TIP3 OH2 OT -0.834000 15.9994 0 + 8132 WT1 2482 TIP3 H1 HT 0.417000 1.0080 0 + 8133 WT1 2482 TIP3 H2 HT 0.417000 1.0080 0 + 8134 WT1 2483 TIP3 OH2 OT -0.834000 15.9994 0 + 8135 WT1 2483 TIP3 H1 HT 0.417000 1.0080 0 + 8136 WT1 2483 TIP3 H2 HT 0.417000 1.0080 0 + 8137 WT1 2484 TIP3 OH2 OT -0.834000 15.9994 0 + 8138 WT1 2484 TIP3 H1 HT 0.417000 1.0080 0 + 8139 WT1 2484 TIP3 H2 HT 0.417000 1.0080 0 + 8140 WT1 2485 TIP3 OH2 OT -0.834000 15.9994 0 + 8141 WT1 2485 TIP3 H1 HT 0.417000 1.0080 0 + 8142 WT1 2485 TIP3 H2 HT 0.417000 1.0080 0 + 8143 WT1 2486 TIP3 OH2 OT -0.834000 15.9994 0 + 8144 WT1 2486 TIP3 H1 HT 0.417000 1.0080 0 + 8145 WT1 2486 TIP3 H2 HT 0.417000 1.0080 0 + 8146 WT1 2487 TIP3 OH2 OT -0.834000 15.9994 0 + 8147 WT1 2487 TIP3 H1 HT 0.417000 1.0080 0 + 8148 WT1 2487 TIP3 H2 HT 0.417000 1.0080 0 + 8149 WT1 2488 TIP3 OH2 OT -0.834000 15.9994 0 + 8150 WT1 2488 TIP3 H1 HT 0.417000 1.0080 0 + 8151 WT1 2488 TIP3 H2 HT 0.417000 1.0080 0 + 8152 WT1 2489 TIP3 OH2 OT -0.834000 15.9994 0 + 8153 WT1 2489 TIP3 H1 HT 0.417000 1.0080 0 + 8154 WT1 2489 TIP3 H2 HT 0.417000 1.0080 0 + 8155 WT1 2490 TIP3 OH2 OT -0.834000 15.9994 0 + 8156 WT1 2490 TIP3 H1 HT 0.417000 1.0080 0 + 8157 WT1 2490 TIP3 H2 HT 0.417000 1.0080 0 + 8158 WT1 2491 TIP3 OH2 OT -0.834000 15.9994 0 + 8159 WT1 2491 TIP3 H1 HT 0.417000 1.0080 0 + 8160 WT1 2491 TIP3 H2 HT 0.417000 1.0080 0 + 8161 WT1 2492 TIP3 OH2 OT -0.834000 15.9994 0 + 8162 WT1 2492 TIP3 H1 HT 0.417000 1.0080 0 + 8163 WT1 2492 TIP3 H2 HT 0.417000 1.0080 0 + 8164 WT1 2493 TIP3 OH2 OT -0.834000 15.9994 0 + 8165 WT1 2493 TIP3 H1 HT 0.417000 1.0080 0 + 8166 WT1 2493 TIP3 H2 HT 0.417000 1.0080 0 + 8167 WT1 2494 TIP3 OH2 OT -0.834000 15.9994 0 + 8168 WT1 2494 TIP3 H1 HT 0.417000 1.0080 0 + 8169 WT1 2494 TIP3 H2 HT 0.417000 1.0080 0 + 8170 WT1 2495 TIP3 OH2 OT -0.834000 15.9994 0 + 8171 WT1 2495 TIP3 H1 HT 0.417000 1.0080 0 + 8172 WT1 2495 TIP3 H2 HT 0.417000 1.0080 0 + 8173 WT1 2496 TIP3 OH2 OT -0.834000 15.9994 0 + 8174 WT1 2496 TIP3 H1 HT 0.417000 1.0080 0 + 8175 WT1 2496 TIP3 H2 HT 0.417000 1.0080 0 + 8176 WT1 2497 TIP3 OH2 OT -0.834000 15.9994 0 + 8177 WT1 2497 TIP3 H1 HT 0.417000 1.0080 0 + 8178 WT1 2497 TIP3 H2 HT 0.417000 1.0080 0 + 8179 WT1 2498 TIP3 OH2 OT -0.834000 15.9994 0 + 8180 WT1 2498 TIP3 H1 HT 0.417000 1.0080 0 + 8181 WT1 2498 TIP3 H2 HT 0.417000 1.0080 0 + 8182 WT1 2499 TIP3 OH2 OT -0.834000 15.9994 0 + 8183 WT1 2499 TIP3 H1 HT 0.417000 1.0080 0 + 8184 WT1 2499 TIP3 H2 HT 0.417000 1.0080 0 + 8185 WT1 2500 TIP3 OH2 OT -0.834000 15.9994 0 + 8186 WT1 2500 TIP3 H1 HT 0.417000 1.0080 0 + 8187 WT1 2500 TIP3 H2 HT 0.417000 1.0080 0 + 8188 WT1 2502 TIP3 OH2 OT -0.834000 15.9994 0 + 8189 WT1 2502 TIP3 H1 HT 0.417000 1.0080 0 + 8190 WT1 2502 TIP3 H2 HT 0.417000 1.0080 0 + 8191 WT1 2503 TIP3 OH2 OT -0.834000 15.9994 0 + 8192 WT1 2503 TIP3 H1 HT 0.417000 1.0080 0 + 8193 WT1 2503 TIP3 H2 HT 0.417000 1.0080 0 + 8194 WT1 2505 TIP3 OH2 OT -0.834000 15.9994 0 + 8195 WT1 2505 TIP3 H1 HT 0.417000 1.0080 0 + 8196 WT1 2505 TIP3 H2 HT 0.417000 1.0080 0 + 8197 WT1 2508 TIP3 OH2 OT -0.834000 15.9994 0 + 8198 WT1 2508 TIP3 H1 HT 0.417000 1.0080 0 + 8199 WT1 2508 TIP3 H2 HT 0.417000 1.0080 0 + 8200 WT1 2510 TIP3 OH2 OT -0.834000 15.9994 0 + 8201 WT1 2510 TIP3 H1 HT 0.417000 1.0080 0 + 8202 WT1 2510 TIP3 H2 HT 0.417000 1.0080 0 + 8203 WT1 2511 TIP3 OH2 OT -0.834000 15.9994 0 + 8204 WT1 2511 TIP3 H1 HT 0.417000 1.0080 0 + 8205 WT1 2511 TIP3 H2 HT 0.417000 1.0080 0 + 8206 WT1 2512 TIP3 OH2 OT -0.834000 15.9994 0 + 8207 WT1 2512 TIP3 H1 HT 0.417000 1.0080 0 + 8208 WT1 2512 TIP3 H2 HT 0.417000 1.0080 0 + 8209 WT1 2513 TIP3 OH2 OT -0.834000 15.9994 0 + 8210 WT1 2513 TIP3 H1 HT 0.417000 1.0080 0 + 8211 WT1 2513 TIP3 H2 HT 0.417000 1.0080 0 + 8212 WT1 2514 TIP3 OH2 OT -0.834000 15.9994 0 + 8213 WT1 2514 TIP3 H1 HT 0.417000 1.0080 0 + 8214 WT1 2514 TIP3 H2 HT 0.417000 1.0080 0 + 8215 WT1 2515 TIP3 OH2 OT -0.834000 15.9994 0 + 8216 WT1 2515 TIP3 H1 HT 0.417000 1.0080 0 + 8217 WT1 2515 TIP3 H2 HT 0.417000 1.0080 0 + 8218 WT1 2516 TIP3 OH2 OT -0.834000 15.9994 0 + 8219 WT1 2516 TIP3 H1 HT 0.417000 1.0080 0 + 8220 WT1 2516 TIP3 H2 HT 0.417000 1.0080 0 + 8221 WT1 2517 TIP3 OH2 OT -0.834000 15.9994 0 + 8222 WT1 2517 TIP3 H1 HT 0.417000 1.0080 0 + 8223 WT1 2517 TIP3 H2 HT 0.417000 1.0080 0 + 8224 WT1 2518 TIP3 OH2 OT -0.834000 15.9994 0 + 8225 WT1 2518 TIP3 H1 HT 0.417000 1.0080 0 + 8226 WT1 2518 TIP3 H2 HT 0.417000 1.0080 0 + 8227 WT1 2519 TIP3 OH2 OT -0.834000 15.9994 0 + 8228 WT1 2519 TIP3 H1 HT 0.417000 1.0080 0 + 8229 WT1 2519 TIP3 H2 HT 0.417000 1.0080 0 + 8230 WT1 2520 TIP3 OH2 OT -0.834000 15.9994 0 + 8231 WT1 2520 TIP3 H1 HT 0.417000 1.0080 0 + 8232 WT1 2520 TIP3 H2 HT 0.417000 1.0080 0 + 8233 WT1 2521 TIP3 OH2 OT -0.834000 15.9994 0 + 8234 WT1 2521 TIP3 H1 HT 0.417000 1.0080 0 + 8235 WT1 2521 TIP3 H2 HT 0.417000 1.0080 0 + 8236 WT1 2522 TIP3 OH2 OT -0.834000 15.9994 0 + 8237 WT1 2522 TIP3 H1 HT 0.417000 1.0080 0 + 8238 WT1 2522 TIP3 H2 HT 0.417000 1.0080 0 + 8239 WT1 2523 TIP3 OH2 OT -0.834000 15.9994 0 + 8240 WT1 2523 TIP3 H1 HT 0.417000 1.0080 0 + 8241 WT1 2523 TIP3 H2 HT 0.417000 1.0080 0 + 8242 WT1 2525 TIP3 OH2 OT -0.834000 15.9994 0 + 8243 WT1 2525 TIP3 H1 HT 0.417000 1.0080 0 + 8244 WT1 2525 TIP3 H2 HT 0.417000 1.0080 0 + 8245 WT1 2526 TIP3 OH2 OT -0.834000 15.9994 0 + 8246 WT1 2526 TIP3 H1 HT 0.417000 1.0080 0 + 8247 WT1 2526 TIP3 H2 HT 0.417000 1.0080 0 + 8248 WT1 2527 TIP3 OH2 OT -0.834000 15.9994 0 + 8249 WT1 2527 TIP3 H1 HT 0.417000 1.0080 0 + 8250 WT1 2527 TIP3 H2 HT 0.417000 1.0080 0 + 8251 WT1 2528 TIP3 OH2 OT -0.834000 15.9994 0 + 8252 WT1 2528 TIP3 H1 HT 0.417000 1.0080 0 + 8253 WT1 2528 TIP3 H2 HT 0.417000 1.0080 0 + 8254 WT1 2529 TIP3 OH2 OT -0.834000 15.9994 0 + 8255 WT1 2529 TIP3 H1 HT 0.417000 1.0080 0 + 8256 WT1 2529 TIP3 H2 HT 0.417000 1.0080 0 + 8257 WT1 2530 TIP3 OH2 OT -0.834000 15.9994 0 + 8258 WT1 2530 TIP3 H1 HT 0.417000 1.0080 0 + 8259 WT1 2530 TIP3 H2 HT 0.417000 1.0080 0 + 8260 WT1 2531 TIP3 OH2 OT -0.834000 15.9994 0 + 8261 WT1 2531 TIP3 H1 HT 0.417000 1.0080 0 + 8262 WT1 2531 TIP3 H2 HT 0.417000 1.0080 0 + 8263 WT1 2532 TIP3 OH2 OT -0.834000 15.9994 0 + 8264 WT1 2532 TIP3 H1 HT 0.417000 1.0080 0 + 8265 WT1 2532 TIP3 H2 HT 0.417000 1.0080 0 + 8266 WT1 2533 TIP3 OH2 OT -0.834000 15.9994 0 + 8267 WT1 2533 TIP3 H1 HT 0.417000 1.0080 0 + 8268 WT1 2533 TIP3 H2 HT 0.417000 1.0080 0 + 8269 WT1 2534 TIP3 OH2 OT -0.834000 15.9994 0 + 8270 WT1 2534 TIP3 H1 HT 0.417000 1.0080 0 + 8271 WT1 2534 TIP3 H2 HT 0.417000 1.0080 0 + 8272 WT1 2535 TIP3 OH2 OT -0.834000 15.9994 0 + 8273 WT1 2535 TIP3 H1 HT 0.417000 1.0080 0 + 8274 WT1 2535 TIP3 H2 HT 0.417000 1.0080 0 + 8275 WT1 2536 TIP3 OH2 OT -0.834000 15.9994 0 + 8276 WT1 2536 TIP3 H1 HT 0.417000 1.0080 0 + 8277 WT1 2536 TIP3 H2 HT 0.417000 1.0080 0 + 8278 WT1 2537 TIP3 OH2 OT -0.834000 15.9994 0 + 8279 WT1 2537 TIP3 H1 HT 0.417000 1.0080 0 + 8280 WT1 2537 TIP3 H2 HT 0.417000 1.0080 0 + 8281 WT1 2538 TIP3 OH2 OT -0.834000 15.9994 0 + 8282 WT1 2538 TIP3 H1 HT 0.417000 1.0080 0 + 8283 WT1 2538 TIP3 H2 HT 0.417000 1.0080 0 + 8284 WT1 2539 TIP3 OH2 OT -0.834000 15.9994 0 + 8285 WT1 2539 TIP3 H1 HT 0.417000 1.0080 0 + 8286 WT1 2539 TIP3 H2 HT 0.417000 1.0080 0 + 8287 WT1 2540 TIP3 OH2 OT -0.834000 15.9994 0 + 8288 WT1 2540 TIP3 H1 HT 0.417000 1.0080 0 + 8289 WT1 2540 TIP3 H2 HT 0.417000 1.0080 0 + 8290 WT1 2541 TIP3 OH2 OT -0.834000 15.9994 0 + 8291 WT1 2541 TIP3 H1 HT 0.417000 1.0080 0 + 8292 WT1 2541 TIP3 H2 HT 0.417000 1.0080 0 + 8293 WT1 2542 TIP3 OH2 OT -0.834000 15.9994 0 + 8294 WT1 2542 TIP3 H1 HT 0.417000 1.0080 0 + 8295 WT1 2542 TIP3 H2 HT 0.417000 1.0080 0 + 8296 WT1 2543 TIP3 OH2 OT -0.834000 15.9994 0 + 8297 WT1 2543 TIP3 H1 HT 0.417000 1.0080 0 + 8298 WT1 2543 TIP3 H2 HT 0.417000 1.0080 0 + 8299 WT1 2544 TIP3 OH2 OT -0.834000 15.9994 0 + 8300 WT1 2544 TIP3 H1 HT 0.417000 1.0080 0 + 8301 WT1 2544 TIP3 H2 HT 0.417000 1.0080 0 + 8302 WT1 2545 TIP3 OH2 OT -0.834000 15.9994 0 + 8303 WT1 2545 TIP3 H1 HT 0.417000 1.0080 0 + 8304 WT1 2545 TIP3 H2 HT 0.417000 1.0080 0 + 8305 WT1 2546 TIP3 OH2 OT -0.834000 15.9994 0 + 8306 WT1 2546 TIP3 H1 HT 0.417000 1.0080 0 + 8307 WT1 2546 TIP3 H2 HT 0.417000 1.0080 0 + 8308 WT1 2547 TIP3 OH2 OT -0.834000 15.9994 0 + 8309 WT1 2547 TIP3 H1 HT 0.417000 1.0080 0 + 8310 WT1 2547 TIP3 H2 HT 0.417000 1.0080 0 + 8311 WT1 2548 TIP3 OH2 OT -0.834000 15.9994 0 + 8312 WT1 2548 TIP3 H1 HT 0.417000 1.0080 0 + 8313 WT1 2548 TIP3 H2 HT 0.417000 1.0080 0 + 8314 WT1 2549 TIP3 OH2 OT -0.834000 15.9994 0 + 8315 WT1 2549 TIP3 H1 HT 0.417000 1.0080 0 + 8316 WT1 2549 TIP3 H2 HT 0.417000 1.0080 0 + 8317 WT1 2550 TIP3 OH2 OT -0.834000 15.9994 0 + 8318 WT1 2550 TIP3 H1 HT 0.417000 1.0080 0 + 8319 WT1 2550 TIP3 H2 HT 0.417000 1.0080 0 + 8320 WT1 2551 TIP3 OH2 OT -0.834000 15.9994 0 + 8321 WT1 2551 TIP3 H1 HT 0.417000 1.0080 0 + 8322 WT1 2551 TIP3 H2 HT 0.417000 1.0080 0 + 8323 WT1 2552 TIP3 OH2 OT -0.834000 15.9994 0 + 8324 WT1 2552 TIP3 H1 HT 0.417000 1.0080 0 + 8325 WT1 2552 TIP3 H2 HT 0.417000 1.0080 0 + 8326 WT1 2553 TIP3 OH2 OT -0.834000 15.9994 0 + 8327 WT1 2553 TIP3 H1 HT 0.417000 1.0080 0 + 8328 WT1 2553 TIP3 H2 HT 0.417000 1.0080 0 + 8329 WT1 2554 TIP3 OH2 OT -0.834000 15.9994 0 + 8330 WT1 2554 TIP3 H1 HT 0.417000 1.0080 0 + 8331 WT1 2554 TIP3 H2 HT 0.417000 1.0080 0 + 8332 WT1 2555 TIP3 OH2 OT -0.834000 15.9994 0 + 8333 WT1 2555 TIP3 H1 HT 0.417000 1.0080 0 + 8334 WT1 2555 TIP3 H2 HT 0.417000 1.0080 0 + 8335 WT1 2556 TIP3 OH2 OT -0.834000 15.9994 0 + 8336 WT1 2556 TIP3 H1 HT 0.417000 1.0080 0 + 8337 WT1 2556 TIP3 H2 HT 0.417000 1.0080 0 + 8338 WT1 2557 TIP3 OH2 OT -0.834000 15.9994 0 + 8339 WT1 2557 TIP3 H1 HT 0.417000 1.0080 0 + 8340 WT1 2557 TIP3 H2 HT 0.417000 1.0080 0 + 8341 WT1 2558 TIP3 OH2 OT -0.834000 15.9994 0 + 8342 WT1 2558 TIP3 H1 HT 0.417000 1.0080 0 + 8343 WT1 2558 TIP3 H2 HT 0.417000 1.0080 0 + 8344 WT1 2559 TIP3 OH2 OT -0.834000 15.9994 0 + 8345 WT1 2559 TIP3 H1 HT 0.417000 1.0080 0 + 8346 WT1 2559 TIP3 H2 HT 0.417000 1.0080 0 + 8347 WT1 2560 TIP3 OH2 OT -0.834000 15.9994 0 + 8348 WT1 2560 TIP3 H1 HT 0.417000 1.0080 0 + 8349 WT1 2560 TIP3 H2 HT 0.417000 1.0080 0 + 8350 WT1 2561 TIP3 OH2 OT -0.834000 15.9994 0 + 8351 WT1 2561 TIP3 H1 HT 0.417000 1.0080 0 + 8352 WT1 2561 TIP3 H2 HT 0.417000 1.0080 0 + 8353 WT1 2562 TIP3 OH2 OT -0.834000 15.9994 0 + 8354 WT1 2562 TIP3 H1 HT 0.417000 1.0080 0 + 8355 WT1 2562 TIP3 H2 HT 0.417000 1.0080 0 + 8356 WT1 2563 TIP3 OH2 OT -0.834000 15.9994 0 + 8357 WT1 2563 TIP3 H1 HT 0.417000 1.0080 0 + 8358 WT1 2563 TIP3 H2 HT 0.417000 1.0080 0 + 8359 WT1 2564 TIP3 OH2 OT -0.834000 15.9994 0 + 8360 WT1 2564 TIP3 H1 HT 0.417000 1.0080 0 + 8361 WT1 2564 TIP3 H2 HT 0.417000 1.0080 0 + 8362 WT1 2565 TIP3 OH2 OT -0.834000 15.9994 0 + 8363 WT1 2565 TIP3 H1 HT 0.417000 1.0080 0 + 8364 WT1 2565 TIP3 H2 HT 0.417000 1.0080 0 + 8365 WT1 2566 TIP3 OH2 OT -0.834000 15.9994 0 + 8366 WT1 2566 TIP3 H1 HT 0.417000 1.0080 0 + 8367 WT1 2566 TIP3 H2 HT 0.417000 1.0080 0 + 8368 WT1 2567 TIP3 OH2 OT -0.834000 15.9994 0 + 8369 WT1 2567 TIP3 H1 HT 0.417000 1.0080 0 + 8370 WT1 2567 TIP3 H2 HT 0.417000 1.0080 0 + 8371 WT1 2568 TIP3 OH2 OT -0.834000 15.9994 0 + 8372 WT1 2568 TIP3 H1 HT 0.417000 1.0080 0 + 8373 WT1 2568 TIP3 H2 HT 0.417000 1.0080 0 + 8374 WT1 2569 TIP3 OH2 OT -0.834000 15.9994 0 + 8375 WT1 2569 TIP3 H1 HT 0.417000 1.0080 0 + 8376 WT1 2569 TIP3 H2 HT 0.417000 1.0080 0 + 8377 WT1 2570 TIP3 OH2 OT -0.834000 15.9994 0 + 8378 WT1 2570 TIP3 H1 HT 0.417000 1.0080 0 + 8379 WT1 2570 TIP3 H2 HT 0.417000 1.0080 0 + 8380 WT1 2571 TIP3 OH2 OT -0.834000 15.9994 0 + 8381 WT1 2571 TIP3 H1 HT 0.417000 1.0080 0 + 8382 WT1 2571 TIP3 H2 HT 0.417000 1.0080 0 + 8383 WT1 2572 TIP3 OH2 OT -0.834000 15.9994 0 + 8384 WT1 2572 TIP3 H1 HT 0.417000 1.0080 0 + 8385 WT1 2572 TIP3 H2 HT 0.417000 1.0080 0 + 8386 WT1 2573 TIP3 OH2 OT -0.834000 15.9994 0 + 8387 WT1 2573 TIP3 H1 HT 0.417000 1.0080 0 + 8388 WT1 2573 TIP3 H2 HT 0.417000 1.0080 0 + 8389 WT1 2574 TIP3 OH2 OT -0.834000 15.9994 0 + 8390 WT1 2574 TIP3 H1 HT 0.417000 1.0080 0 + 8391 WT1 2574 TIP3 H2 HT 0.417000 1.0080 0 + 8392 WT1 2575 TIP3 OH2 OT -0.834000 15.9994 0 + 8393 WT1 2575 TIP3 H1 HT 0.417000 1.0080 0 + 8394 WT1 2575 TIP3 H2 HT 0.417000 1.0080 0 + 8395 WT1 2576 TIP3 OH2 OT -0.834000 15.9994 0 + 8396 WT1 2576 TIP3 H1 HT 0.417000 1.0080 0 + 8397 WT1 2576 TIP3 H2 HT 0.417000 1.0080 0 + 8398 WT1 2577 TIP3 OH2 OT -0.834000 15.9994 0 + 8399 WT1 2577 TIP3 H1 HT 0.417000 1.0080 0 + 8400 WT1 2577 TIP3 H2 HT 0.417000 1.0080 0 + 8401 WT1 2578 TIP3 OH2 OT -0.834000 15.9994 0 + 8402 WT1 2578 TIP3 H1 HT 0.417000 1.0080 0 + 8403 WT1 2578 TIP3 H2 HT 0.417000 1.0080 0 + 8404 WT1 2579 TIP3 OH2 OT -0.834000 15.9994 0 + 8405 WT1 2579 TIP3 H1 HT 0.417000 1.0080 0 + 8406 WT1 2579 TIP3 H2 HT 0.417000 1.0080 0 + 8407 WT1 2580 TIP3 OH2 OT -0.834000 15.9994 0 + 8408 WT1 2580 TIP3 H1 HT 0.417000 1.0080 0 + 8409 WT1 2580 TIP3 H2 HT 0.417000 1.0080 0 + 8410 WT1 2581 TIP3 OH2 OT -0.834000 15.9994 0 + 8411 WT1 2581 TIP3 H1 HT 0.417000 1.0080 0 + 8412 WT1 2581 TIP3 H2 HT 0.417000 1.0080 0 + 8413 WT1 2582 TIP3 OH2 OT -0.834000 15.9994 0 + 8414 WT1 2582 TIP3 H1 HT 0.417000 1.0080 0 + 8415 WT1 2582 TIP3 H2 HT 0.417000 1.0080 0 + 8416 WT1 2583 TIP3 OH2 OT -0.834000 15.9994 0 + 8417 WT1 2583 TIP3 H1 HT 0.417000 1.0080 0 + 8418 WT1 2583 TIP3 H2 HT 0.417000 1.0080 0 + 8419 WT1 2584 TIP3 OH2 OT -0.834000 15.9994 0 + 8420 WT1 2584 TIP3 H1 HT 0.417000 1.0080 0 + 8421 WT1 2584 TIP3 H2 HT 0.417000 1.0080 0 + 8422 WT1 2585 TIP3 OH2 OT -0.834000 15.9994 0 + 8423 WT1 2585 TIP3 H1 HT 0.417000 1.0080 0 + 8424 WT1 2585 TIP3 H2 HT 0.417000 1.0080 0 + 8425 WT1 2586 TIP3 OH2 OT -0.834000 15.9994 0 + 8426 WT1 2586 TIP3 H1 HT 0.417000 1.0080 0 + 8427 WT1 2586 TIP3 H2 HT 0.417000 1.0080 0 + 8428 WT1 2587 TIP3 OH2 OT -0.834000 15.9994 0 + 8429 WT1 2587 TIP3 H1 HT 0.417000 1.0080 0 + 8430 WT1 2587 TIP3 H2 HT 0.417000 1.0080 0 + 8431 WT1 2588 TIP3 OH2 OT -0.834000 15.9994 0 + 8432 WT1 2588 TIP3 H1 HT 0.417000 1.0080 0 + 8433 WT1 2588 TIP3 H2 HT 0.417000 1.0080 0 + 8434 WT1 2589 TIP3 OH2 OT -0.834000 15.9994 0 + 8435 WT1 2589 TIP3 H1 HT 0.417000 1.0080 0 + 8436 WT1 2589 TIP3 H2 HT 0.417000 1.0080 0 + 8437 WT1 2590 TIP3 OH2 OT -0.834000 15.9994 0 + 8438 WT1 2590 TIP3 H1 HT 0.417000 1.0080 0 + 8439 WT1 2590 TIP3 H2 HT 0.417000 1.0080 0 + 8440 WT1 2591 TIP3 OH2 OT -0.834000 15.9994 0 + 8441 WT1 2591 TIP3 H1 HT 0.417000 1.0080 0 + 8442 WT1 2591 TIP3 H2 HT 0.417000 1.0080 0 + 8443 WT1 2592 TIP3 OH2 OT -0.834000 15.9994 0 + 8444 WT1 2592 TIP3 H1 HT 0.417000 1.0080 0 + 8445 WT1 2592 TIP3 H2 HT 0.417000 1.0080 0 + 8446 WT1 2593 TIP3 OH2 OT -0.834000 15.9994 0 + 8447 WT1 2593 TIP3 H1 HT 0.417000 1.0080 0 + 8448 WT1 2593 TIP3 H2 HT 0.417000 1.0080 0 + 8449 WT1 2594 TIP3 OH2 OT -0.834000 15.9994 0 + 8450 WT1 2594 TIP3 H1 HT 0.417000 1.0080 0 + 8451 WT1 2594 TIP3 H2 HT 0.417000 1.0080 0 + 8452 WT1 2595 TIP3 OH2 OT -0.834000 15.9994 0 + 8453 WT1 2595 TIP3 H1 HT 0.417000 1.0080 0 + 8454 WT1 2595 TIP3 H2 HT 0.417000 1.0080 0 + 8455 WT1 2596 TIP3 OH2 OT -0.834000 15.9994 0 + 8456 WT1 2596 TIP3 H1 HT 0.417000 1.0080 0 + 8457 WT1 2596 TIP3 H2 HT 0.417000 1.0080 0 + 8458 WT1 2597 TIP3 OH2 OT -0.834000 15.9994 0 + 8459 WT1 2597 TIP3 H1 HT 0.417000 1.0080 0 + 8460 WT1 2597 TIP3 H2 HT 0.417000 1.0080 0 + 8461 WT1 2598 TIP3 OH2 OT -0.834000 15.9994 0 + 8462 WT1 2598 TIP3 H1 HT 0.417000 1.0080 0 + 8463 WT1 2598 TIP3 H2 HT 0.417000 1.0080 0 + 8464 WT1 2599 TIP3 OH2 OT -0.834000 15.9994 0 + 8465 WT1 2599 TIP3 H1 HT 0.417000 1.0080 0 + 8466 WT1 2599 TIP3 H2 HT 0.417000 1.0080 0 + 8467 WT1 2600 TIP3 OH2 OT -0.834000 15.9994 0 + 8468 WT1 2600 TIP3 H1 HT 0.417000 1.0080 0 + 8469 WT1 2600 TIP3 H2 HT 0.417000 1.0080 0 + 8470 WT1 2601 TIP3 OH2 OT -0.834000 15.9994 0 + 8471 WT1 2601 TIP3 H1 HT 0.417000 1.0080 0 + 8472 WT1 2601 TIP3 H2 HT 0.417000 1.0080 0 + 8473 WT1 2602 TIP3 OH2 OT -0.834000 15.9994 0 + 8474 WT1 2602 TIP3 H1 HT 0.417000 1.0080 0 + 8475 WT1 2602 TIP3 H2 HT 0.417000 1.0080 0 + 8476 WT1 2603 TIP3 OH2 OT -0.834000 15.9994 0 + 8477 WT1 2603 TIP3 H1 HT 0.417000 1.0080 0 + 8478 WT1 2603 TIP3 H2 HT 0.417000 1.0080 0 + 8479 WT1 2604 TIP3 OH2 OT -0.834000 15.9994 0 + 8480 WT1 2604 TIP3 H1 HT 0.417000 1.0080 0 + 8481 WT1 2604 TIP3 H2 HT 0.417000 1.0080 0 + 8482 WT1 2605 TIP3 OH2 OT -0.834000 15.9994 0 + 8483 WT1 2605 TIP3 H1 HT 0.417000 1.0080 0 + 8484 WT1 2605 TIP3 H2 HT 0.417000 1.0080 0 + 8485 WT1 2606 TIP3 OH2 OT -0.834000 15.9994 0 + 8486 WT1 2606 TIP3 H1 HT 0.417000 1.0080 0 + 8487 WT1 2606 TIP3 H2 HT 0.417000 1.0080 0 + 8488 WT1 2607 TIP3 OH2 OT -0.834000 15.9994 0 + 8489 WT1 2607 TIP3 H1 HT 0.417000 1.0080 0 + 8490 WT1 2607 TIP3 H2 HT 0.417000 1.0080 0 + 8491 WT1 2608 TIP3 OH2 OT -0.834000 15.9994 0 + 8492 WT1 2608 TIP3 H1 HT 0.417000 1.0080 0 + 8493 WT1 2608 TIP3 H2 HT 0.417000 1.0080 0 + 8494 WT1 2609 TIP3 OH2 OT -0.834000 15.9994 0 + 8495 WT1 2609 TIP3 H1 HT 0.417000 1.0080 0 + 8496 WT1 2609 TIP3 H2 HT 0.417000 1.0080 0 + 8497 WT1 2610 TIP3 OH2 OT -0.834000 15.9994 0 + 8498 WT1 2610 TIP3 H1 HT 0.417000 1.0080 0 + 8499 WT1 2610 TIP3 H2 HT 0.417000 1.0080 0 + 8500 WT1 2611 TIP3 OH2 OT -0.834000 15.9994 0 + 8501 WT1 2611 TIP3 H1 HT 0.417000 1.0080 0 + 8502 WT1 2611 TIP3 H2 HT 0.417000 1.0080 0 + 8503 WT1 2612 TIP3 OH2 OT -0.834000 15.9994 0 + 8504 WT1 2612 TIP3 H1 HT 0.417000 1.0080 0 + 8505 WT1 2612 TIP3 H2 HT 0.417000 1.0080 0 + 8506 WT1 2613 TIP3 OH2 OT -0.834000 15.9994 0 + 8507 WT1 2613 TIP3 H1 HT 0.417000 1.0080 0 + 8508 WT1 2613 TIP3 H2 HT 0.417000 1.0080 0 + 8509 WT1 2614 TIP3 OH2 OT -0.834000 15.9994 0 + 8510 WT1 2614 TIP3 H1 HT 0.417000 1.0080 0 + 8511 WT1 2614 TIP3 H2 HT 0.417000 1.0080 0 + 8512 WT1 2615 TIP3 OH2 OT -0.834000 15.9994 0 + 8513 WT1 2615 TIP3 H1 HT 0.417000 1.0080 0 + 8514 WT1 2615 TIP3 H2 HT 0.417000 1.0080 0 + 8515 WT1 2616 TIP3 OH2 OT -0.834000 15.9994 0 + 8516 WT1 2616 TIP3 H1 HT 0.417000 1.0080 0 + 8517 WT1 2616 TIP3 H2 HT 0.417000 1.0080 0 + 8518 WT1 2617 TIP3 OH2 OT -0.834000 15.9994 0 + 8519 WT1 2617 TIP3 H1 HT 0.417000 1.0080 0 + 8520 WT1 2617 TIP3 H2 HT 0.417000 1.0080 0 + 8521 WT1 2618 TIP3 OH2 OT -0.834000 15.9994 0 + 8522 WT1 2618 TIP3 H1 HT 0.417000 1.0080 0 + 8523 WT1 2618 TIP3 H2 HT 0.417000 1.0080 0 + 8524 WT1 2619 TIP3 OH2 OT -0.834000 15.9994 0 + 8525 WT1 2619 TIP3 H1 HT 0.417000 1.0080 0 + 8526 WT1 2619 TIP3 H2 HT 0.417000 1.0080 0 + 8527 WT1 2620 TIP3 OH2 OT -0.834000 15.9994 0 + 8528 WT1 2620 TIP3 H1 HT 0.417000 1.0080 0 + 8529 WT1 2620 TIP3 H2 HT 0.417000 1.0080 0 + 8530 WT1 2621 TIP3 OH2 OT -0.834000 15.9994 0 + 8531 WT1 2621 TIP3 H1 HT 0.417000 1.0080 0 + 8532 WT1 2621 TIP3 H2 HT 0.417000 1.0080 0 + 8533 WT1 2622 TIP3 OH2 OT -0.834000 15.9994 0 + 8534 WT1 2622 TIP3 H1 HT 0.417000 1.0080 0 + 8535 WT1 2622 TIP3 H2 HT 0.417000 1.0080 0 + 8536 WT1 2623 TIP3 OH2 OT -0.834000 15.9994 0 + 8537 WT1 2623 TIP3 H1 HT 0.417000 1.0080 0 + 8538 WT1 2623 TIP3 H2 HT 0.417000 1.0080 0 + 8539 WT1 2625 TIP3 OH2 OT -0.834000 15.9994 0 + 8540 WT1 2625 TIP3 H1 HT 0.417000 1.0080 0 + 8541 WT1 2625 TIP3 H2 HT 0.417000 1.0080 0 + 8542 WT1 2626 TIP3 OH2 OT -0.834000 15.9994 0 + 8543 WT1 2626 TIP3 H1 HT 0.417000 1.0080 0 + 8544 WT1 2626 TIP3 H2 HT 0.417000 1.0080 0 + 8545 WT1 2627 TIP3 OH2 OT -0.834000 15.9994 0 + 8546 WT1 2627 TIP3 H1 HT 0.417000 1.0080 0 + 8547 WT1 2627 TIP3 H2 HT 0.417000 1.0080 0 + 8548 WT1 2628 TIP3 OH2 OT -0.834000 15.9994 0 + 8549 WT1 2628 TIP3 H1 HT 0.417000 1.0080 0 + 8550 WT1 2628 TIP3 H2 HT 0.417000 1.0080 0 + 8551 WT1 2629 TIP3 OH2 OT -0.834000 15.9994 0 + 8552 WT1 2629 TIP3 H1 HT 0.417000 1.0080 0 + 8553 WT1 2629 TIP3 H2 HT 0.417000 1.0080 0 + 8554 WT1 2631 TIP3 OH2 OT -0.834000 15.9994 0 + 8555 WT1 2631 TIP3 H1 HT 0.417000 1.0080 0 + 8556 WT1 2631 TIP3 H2 HT 0.417000 1.0080 0 + 8557 WT1 2632 TIP3 OH2 OT -0.834000 15.9994 0 + 8558 WT1 2632 TIP3 H1 HT 0.417000 1.0080 0 + 8559 WT1 2632 TIP3 H2 HT 0.417000 1.0080 0 + 8560 WT1 2633 TIP3 OH2 OT -0.834000 15.9994 0 + 8561 WT1 2633 TIP3 H1 HT 0.417000 1.0080 0 + 8562 WT1 2633 TIP3 H2 HT 0.417000 1.0080 0 + 8563 WT1 2634 TIP3 OH2 OT -0.834000 15.9994 0 + 8564 WT1 2634 TIP3 H1 HT 0.417000 1.0080 0 + 8565 WT1 2634 TIP3 H2 HT 0.417000 1.0080 0 + 8566 WT1 2635 TIP3 OH2 OT -0.834000 15.9994 0 + 8567 WT1 2635 TIP3 H1 HT 0.417000 1.0080 0 + 8568 WT1 2635 TIP3 H2 HT 0.417000 1.0080 0 + 8569 WT1 2636 TIP3 OH2 OT -0.834000 15.9994 0 + 8570 WT1 2636 TIP3 H1 HT 0.417000 1.0080 0 + 8571 WT1 2636 TIP3 H2 HT 0.417000 1.0080 0 + 8572 WT1 2637 TIP3 OH2 OT -0.834000 15.9994 0 + 8573 WT1 2637 TIP3 H1 HT 0.417000 1.0080 0 + 8574 WT1 2637 TIP3 H2 HT 0.417000 1.0080 0 + 8575 WT1 2638 TIP3 OH2 OT -0.834000 15.9994 0 + 8576 WT1 2638 TIP3 H1 HT 0.417000 1.0080 0 + 8577 WT1 2638 TIP3 H2 HT 0.417000 1.0080 0 + 8578 WT1 2639 TIP3 OH2 OT -0.834000 15.9994 0 + 8579 WT1 2639 TIP3 H1 HT 0.417000 1.0080 0 + 8580 WT1 2639 TIP3 H2 HT 0.417000 1.0080 0 + 8581 WT1 2640 TIP3 OH2 OT -0.834000 15.9994 0 + 8582 WT1 2640 TIP3 H1 HT 0.417000 1.0080 0 + 8583 WT1 2640 TIP3 H2 HT 0.417000 1.0080 0 + 8584 WT1 2641 TIP3 OH2 OT -0.834000 15.9994 0 + 8585 WT1 2641 TIP3 H1 HT 0.417000 1.0080 0 + 8586 WT1 2641 TIP3 H2 HT 0.417000 1.0080 0 + 8587 WT1 2642 TIP3 OH2 OT -0.834000 15.9994 0 + 8588 WT1 2642 TIP3 H1 HT 0.417000 1.0080 0 + 8589 WT1 2642 TIP3 H2 HT 0.417000 1.0080 0 + 8590 WT1 2644 TIP3 OH2 OT -0.834000 15.9994 0 + 8591 WT1 2644 TIP3 H1 HT 0.417000 1.0080 0 + 8592 WT1 2644 TIP3 H2 HT 0.417000 1.0080 0 + 8593 WT1 2645 TIP3 OH2 OT -0.834000 15.9994 0 + 8594 WT1 2645 TIP3 H1 HT 0.417000 1.0080 0 + 8595 WT1 2645 TIP3 H2 HT 0.417000 1.0080 0 + 8596 WT1 2648 TIP3 OH2 OT -0.834000 15.9994 0 + 8597 WT1 2648 TIP3 H1 HT 0.417000 1.0080 0 + 8598 WT1 2648 TIP3 H2 HT 0.417000 1.0080 0 + 8599 WT1 2649 TIP3 OH2 OT -0.834000 15.9994 0 + 8600 WT1 2649 TIP3 H1 HT 0.417000 1.0080 0 + 8601 WT1 2649 TIP3 H2 HT 0.417000 1.0080 0 + 8602 WT1 2650 TIP3 OH2 OT -0.834000 15.9994 0 + 8603 WT1 2650 TIP3 H1 HT 0.417000 1.0080 0 + 8604 WT1 2650 TIP3 H2 HT 0.417000 1.0080 0 + 8605 WT1 2651 TIP3 OH2 OT -0.834000 15.9994 0 + 8606 WT1 2651 TIP3 H1 HT 0.417000 1.0080 0 + 8607 WT1 2651 TIP3 H2 HT 0.417000 1.0080 0 + 8608 WT1 2653 TIP3 OH2 OT -0.834000 15.9994 0 + 8609 WT1 2653 TIP3 H1 HT 0.417000 1.0080 0 + 8610 WT1 2653 TIP3 H2 HT 0.417000 1.0080 0 + 8611 WT1 2654 TIP3 OH2 OT -0.834000 15.9994 0 + 8612 WT1 2654 TIP3 H1 HT 0.417000 1.0080 0 + 8613 WT1 2654 TIP3 H2 HT 0.417000 1.0080 0 + 8614 WT1 2655 TIP3 OH2 OT -0.834000 15.9994 0 + 8615 WT1 2655 TIP3 H1 HT 0.417000 1.0080 0 + 8616 WT1 2655 TIP3 H2 HT 0.417000 1.0080 0 + 8617 WT1 2656 TIP3 OH2 OT -0.834000 15.9994 0 + 8618 WT1 2656 TIP3 H1 HT 0.417000 1.0080 0 + 8619 WT1 2656 TIP3 H2 HT 0.417000 1.0080 0 + 8620 WT1 2657 TIP3 OH2 OT -0.834000 15.9994 0 + 8621 WT1 2657 TIP3 H1 HT 0.417000 1.0080 0 + 8622 WT1 2657 TIP3 H2 HT 0.417000 1.0080 0 + 8623 WT1 2658 TIP3 OH2 OT -0.834000 15.9994 0 + 8624 WT1 2658 TIP3 H1 HT 0.417000 1.0080 0 + 8625 WT1 2658 TIP3 H2 HT 0.417000 1.0080 0 + 8626 WT1 2659 TIP3 OH2 OT -0.834000 15.9994 0 + 8627 WT1 2659 TIP3 H1 HT 0.417000 1.0080 0 + 8628 WT1 2659 TIP3 H2 HT 0.417000 1.0080 0 + 8629 WT1 2660 TIP3 OH2 OT -0.834000 15.9994 0 + 8630 WT1 2660 TIP3 H1 HT 0.417000 1.0080 0 + 8631 WT1 2660 TIP3 H2 HT 0.417000 1.0080 0 + 8632 WT1 2661 TIP3 OH2 OT -0.834000 15.9994 0 + 8633 WT1 2661 TIP3 H1 HT 0.417000 1.0080 0 + 8634 WT1 2661 TIP3 H2 HT 0.417000 1.0080 0 + 8635 WT1 2662 TIP3 OH2 OT -0.834000 15.9994 0 + 8636 WT1 2662 TIP3 H1 HT 0.417000 1.0080 0 + 8637 WT1 2662 TIP3 H2 HT 0.417000 1.0080 0 + 8638 WT1 2664 TIP3 OH2 OT -0.834000 15.9994 0 + 8639 WT1 2664 TIP3 H1 HT 0.417000 1.0080 0 + 8640 WT1 2664 TIP3 H2 HT 0.417000 1.0080 0 + 8641 WT1 2665 TIP3 OH2 OT -0.834000 15.9994 0 + 8642 WT1 2665 TIP3 H1 HT 0.417000 1.0080 0 + 8643 WT1 2665 TIP3 H2 HT 0.417000 1.0080 0 + 8644 WT1 2666 TIP3 OH2 OT -0.834000 15.9994 0 + 8645 WT1 2666 TIP3 H1 HT 0.417000 1.0080 0 + 8646 WT1 2666 TIP3 H2 HT 0.417000 1.0080 0 + 8647 WT1 2667 TIP3 OH2 OT -0.834000 15.9994 0 + 8648 WT1 2667 TIP3 H1 HT 0.417000 1.0080 0 + 8649 WT1 2667 TIP3 H2 HT 0.417000 1.0080 0 + 8650 WT1 2669 TIP3 OH2 OT -0.834000 15.9994 0 + 8651 WT1 2669 TIP3 H1 HT 0.417000 1.0080 0 + 8652 WT1 2669 TIP3 H2 HT 0.417000 1.0080 0 + 8653 WT1 2670 TIP3 OH2 OT -0.834000 15.9994 0 + 8654 WT1 2670 TIP3 H1 HT 0.417000 1.0080 0 + 8655 WT1 2670 TIP3 H2 HT 0.417000 1.0080 0 + 8656 WT1 2671 TIP3 OH2 OT -0.834000 15.9994 0 + 8657 WT1 2671 TIP3 H1 HT 0.417000 1.0080 0 + 8658 WT1 2671 TIP3 H2 HT 0.417000 1.0080 0 + 8659 WT1 2672 TIP3 OH2 OT -0.834000 15.9994 0 + 8660 WT1 2672 TIP3 H1 HT 0.417000 1.0080 0 + 8661 WT1 2672 TIP3 H2 HT 0.417000 1.0080 0 + 8662 WT1 2673 TIP3 OH2 OT -0.834000 15.9994 0 + 8663 WT1 2673 TIP3 H1 HT 0.417000 1.0080 0 + 8664 WT1 2673 TIP3 H2 HT 0.417000 1.0080 0 + 8665 WT1 2674 TIP3 OH2 OT -0.834000 15.9994 0 + 8666 WT1 2674 TIP3 H1 HT 0.417000 1.0080 0 + 8667 WT1 2674 TIP3 H2 HT 0.417000 1.0080 0 + 8668 WT1 2675 TIP3 OH2 OT -0.834000 15.9994 0 + 8669 WT1 2675 TIP3 H1 HT 0.417000 1.0080 0 + 8670 WT1 2675 TIP3 H2 HT 0.417000 1.0080 0 + 8671 WT1 2676 TIP3 OH2 OT -0.834000 15.9994 0 + 8672 WT1 2676 TIP3 H1 HT 0.417000 1.0080 0 + 8673 WT1 2676 TIP3 H2 HT 0.417000 1.0080 0 + 8674 WT1 2677 TIP3 OH2 OT -0.834000 15.9994 0 + 8675 WT1 2677 TIP3 H1 HT 0.417000 1.0080 0 + 8676 WT1 2677 TIP3 H2 HT 0.417000 1.0080 0 + 8677 WT1 2678 TIP3 OH2 OT -0.834000 15.9994 0 + 8678 WT1 2678 TIP3 H1 HT 0.417000 1.0080 0 + 8679 WT1 2678 TIP3 H2 HT 0.417000 1.0080 0 + 8680 WT1 2679 TIP3 OH2 OT -0.834000 15.9994 0 + 8681 WT1 2679 TIP3 H1 HT 0.417000 1.0080 0 + 8682 WT1 2679 TIP3 H2 HT 0.417000 1.0080 0 + 8683 WT1 2680 TIP3 OH2 OT -0.834000 15.9994 0 + 8684 WT1 2680 TIP3 H1 HT 0.417000 1.0080 0 + 8685 WT1 2680 TIP3 H2 HT 0.417000 1.0080 0 + 8686 WT1 2681 TIP3 OH2 OT -0.834000 15.9994 0 + 8687 WT1 2681 TIP3 H1 HT 0.417000 1.0080 0 + 8688 WT1 2681 TIP3 H2 HT 0.417000 1.0080 0 + 8689 WT1 2682 TIP3 OH2 OT -0.834000 15.9994 0 + 8690 WT1 2682 TIP3 H1 HT 0.417000 1.0080 0 + 8691 WT1 2682 TIP3 H2 HT 0.417000 1.0080 0 + 8692 WT1 2683 TIP3 OH2 OT -0.834000 15.9994 0 + 8693 WT1 2683 TIP3 H1 HT 0.417000 1.0080 0 + 8694 WT1 2683 TIP3 H2 HT 0.417000 1.0080 0 + 8695 WT1 2684 TIP3 OH2 OT -0.834000 15.9994 0 + 8696 WT1 2684 TIP3 H1 HT 0.417000 1.0080 0 + 8697 WT1 2684 TIP3 H2 HT 0.417000 1.0080 0 + 8698 WT1 2685 TIP3 OH2 OT -0.834000 15.9994 0 + 8699 WT1 2685 TIP3 H1 HT 0.417000 1.0080 0 + 8700 WT1 2685 TIP3 H2 HT 0.417000 1.0080 0 + 8701 WT1 2686 TIP3 OH2 OT -0.834000 15.9994 0 + 8702 WT1 2686 TIP3 H1 HT 0.417000 1.0080 0 + 8703 WT1 2686 TIP3 H2 HT 0.417000 1.0080 0 + 8704 WT1 2687 TIP3 OH2 OT -0.834000 15.9994 0 + 8705 WT1 2687 TIP3 H1 HT 0.417000 1.0080 0 + 8706 WT1 2687 TIP3 H2 HT 0.417000 1.0080 0 + 8707 WT1 2688 TIP3 OH2 OT -0.834000 15.9994 0 + 8708 WT1 2688 TIP3 H1 HT 0.417000 1.0080 0 + 8709 WT1 2688 TIP3 H2 HT 0.417000 1.0080 0 + 8710 WT1 2689 TIP3 OH2 OT -0.834000 15.9994 0 + 8711 WT1 2689 TIP3 H1 HT 0.417000 1.0080 0 + 8712 WT1 2689 TIP3 H2 HT 0.417000 1.0080 0 + 8713 WT1 2690 TIP3 OH2 OT -0.834000 15.9994 0 + 8714 WT1 2690 TIP3 H1 HT 0.417000 1.0080 0 + 8715 WT1 2690 TIP3 H2 HT 0.417000 1.0080 0 + 8716 WT1 2691 TIP3 OH2 OT -0.834000 15.9994 0 + 8717 WT1 2691 TIP3 H1 HT 0.417000 1.0080 0 + 8718 WT1 2691 TIP3 H2 HT 0.417000 1.0080 0 + 8719 WT1 2692 TIP3 OH2 OT -0.834000 15.9994 0 + 8720 WT1 2692 TIP3 H1 HT 0.417000 1.0080 0 + 8721 WT1 2692 TIP3 H2 HT 0.417000 1.0080 0 + 8722 WT1 2693 TIP3 OH2 OT -0.834000 15.9994 0 + 8723 WT1 2693 TIP3 H1 HT 0.417000 1.0080 0 + 8724 WT1 2693 TIP3 H2 HT 0.417000 1.0080 0 + 8725 WT1 2694 TIP3 OH2 OT -0.834000 15.9994 0 + 8726 WT1 2694 TIP3 H1 HT 0.417000 1.0080 0 + 8727 WT1 2694 TIP3 H2 HT 0.417000 1.0080 0 + 8728 WT1 2695 TIP3 OH2 OT -0.834000 15.9994 0 + 8729 WT1 2695 TIP3 H1 HT 0.417000 1.0080 0 + 8730 WT1 2695 TIP3 H2 HT 0.417000 1.0080 0 + 8731 WT1 2696 TIP3 OH2 OT -0.834000 15.9994 0 + 8732 WT1 2696 TIP3 H1 HT 0.417000 1.0080 0 + 8733 WT1 2696 TIP3 H2 HT 0.417000 1.0080 0 + 8734 WT1 2697 TIP3 OH2 OT -0.834000 15.9994 0 + 8735 WT1 2697 TIP3 H1 HT 0.417000 1.0080 0 + 8736 WT1 2697 TIP3 H2 HT 0.417000 1.0080 0 + 8737 WT1 2698 TIP3 OH2 OT -0.834000 15.9994 0 + 8738 WT1 2698 TIP3 H1 HT 0.417000 1.0080 0 + 8739 WT1 2698 TIP3 H2 HT 0.417000 1.0080 0 + 8740 WT1 2700 TIP3 OH2 OT -0.834000 15.9994 0 + 8741 WT1 2700 TIP3 H1 HT 0.417000 1.0080 0 + 8742 WT1 2700 TIP3 H2 HT 0.417000 1.0080 0 + 8743 WT1 2701 TIP3 OH2 OT -0.834000 15.9994 0 + 8744 WT1 2701 TIP3 H1 HT 0.417000 1.0080 0 + 8745 WT1 2701 TIP3 H2 HT 0.417000 1.0080 0 + 8746 WT1 2702 TIP3 OH2 OT -0.834000 15.9994 0 + 8747 WT1 2702 TIP3 H1 HT 0.417000 1.0080 0 + 8748 WT1 2702 TIP3 H2 HT 0.417000 1.0080 0 + 8749 WT1 2703 TIP3 OH2 OT -0.834000 15.9994 0 + 8750 WT1 2703 TIP3 H1 HT 0.417000 1.0080 0 + 8751 WT1 2703 TIP3 H2 HT 0.417000 1.0080 0 + 8752 WT1 2704 TIP3 OH2 OT -0.834000 15.9994 0 + 8753 WT1 2704 TIP3 H1 HT 0.417000 1.0080 0 + 8754 WT1 2704 TIP3 H2 HT 0.417000 1.0080 0 + 8755 WT1 2705 TIP3 OH2 OT -0.834000 15.9994 0 + 8756 WT1 2705 TIP3 H1 HT 0.417000 1.0080 0 + 8757 WT1 2705 TIP3 H2 HT 0.417000 1.0080 0 + 8758 WT1 2706 TIP3 OH2 OT -0.834000 15.9994 0 + 8759 WT1 2706 TIP3 H1 HT 0.417000 1.0080 0 + 8760 WT1 2706 TIP3 H2 HT 0.417000 1.0080 0 + 8761 WT1 2708 TIP3 OH2 OT -0.834000 15.9994 0 + 8762 WT1 2708 TIP3 H1 HT 0.417000 1.0080 0 + 8763 WT1 2708 TIP3 H2 HT 0.417000 1.0080 0 + 8764 WT1 2709 TIP3 OH2 OT -0.834000 15.9994 0 + 8765 WT1 2709 TIP3 H1 HT 0.417000 1.0080 0 + 8766 WT1 2709 TIP3 H2 HT 0.417000 1.0080 0 + 8767 WT1 2710 TIP3 OH2 OT -0.834000 15.9994 0 + 8768 WT1 2710 TIP3 H1 HT 0.417000 1.0080 0 + 8769 WT1 2710 TIP3 H2 HT 0.417000 1.0080 0 + 8770 WT1 2711 TIP3 OH2 OT -0.834000 15.9994 0 + 8771 WT1 2711 TIP3 H1 HT 0.417000 1.0080 0 + 8772 WT1 2711 TIP3 H2 HT 0.417000 1.0080 0 + 8773 WT1 2712 TIP3 OH2 OT -0.834000 15.9994 0 + 8774 WT1 2712 TIP3 H1 HT 0.417000 1.0080 0 + 8775 WT1 2712 TIP3 H2 HT 0.417000 1.0080 0 + 8776 WT1 2713 TIP3 OH2 OT -0.834000 15.9994 0 + 8777 WT1 2713 TIP3 H1 HT 0.417000 1.0080 0 + 8778 WT1 2713 TIP3 H2 HT 0.417000 1.0080 0 + 8779 WT1 2714 TIP3 OH2 OT -0.834000 15.9994 0 + 8780 WT1 2714 TIP3 H1 HT 0.417000 1.0080 0 + 8781 WT1 2714 TIP3 H2 HT 0.417000 1.0080 0 + 8782 WT1 2715 TIP3 OH2 OT -0.834000 15.9994 0 + 8783 WT1 2715 TIP3 H1 HT 0.417000 1.0080 0 + 8784 WT1 2715 TIP3 H2 HT 0.417000 1.0080 0 + 8785 WT1 2719 TIP3 OH2 OT -0.834000 15.9994 0 + 8786 WT1 2719 TIP3 H1 HT 0.417000 1.0080 0 + 8787 WT1 2719 TIP3 H2 HT 0.417000 1.0080 0 + 8788 WT1 2720 TIP3 OH2 OT -0.834000 15.9994 0 + 8789 WT1 2720 TIP3 H1 HT 0.417000 1.0080 0 + 8790 WT1 2720 TIP3 H2 HT 0.417000 1.0080 0 + 8791 WT1 2721 TIP3 OH2 OT -0.834000 15.9994 0 + 8792 WT1 2721 TIP3 H1 HT 0.417000 1.0080 0 + 8793 WT1 2721 TIP3 H2 HT 0.417000 1.0080 0 + 8794 WT1 2722 TIP3 OH2 OT -0.834000 15.9994 0 + 8795 WT1 2722 TIP3 H1 HT 0.417000 1.0080 0 + 8796 WT1 2722 TIP3 H2 HT 0.417000 1.0080 0 + 8797 WT1 2723 TIP3 OH2 OT -0.834000 15.9994 0 + 8798 WT1 2723 TIP3 H1 HT 0.417000 1.0080 0 + 8799 WT1 2723 TIP3 H2 HT 0.417000 1.0080 0 + 8800 WT1 2724 TIP3 OH2 OT -0.834000 15.9994 0 + 8801 WT1 2724 TIP3 H1 HT 0.417000 1.0080 0 + 8802 WT1 2724 TIP3 H2 HT 0.417000 1.0080 0 + 8803 WT1 2725 TIP3 OH2 OT -0.834000 15.9994 0 + 8804 WT1 2725 TIP3 H1 HT 0.417000 1.0080 0 + 8805 WT1 2725 TIP3 H2 HT 0.417000 1.0080 0 + 8806 WT1 2726 TIP3 OH2 OT -0.834000 15.9994 0 + 8807 WT1 2726 TIP3 H1 HT 0.417000 1.0080 0 + 8808 WT1 2726 TIP3 H2 HT 0.417000 1.0080 0 + 8809 WT1 2727 TIP3 OH2 OT -0.834000 15.9994 0 + 8810 WT1 2727 TIP3 H1 HT 0.417000 1.0080 0 + 8811 WT1 2727 TIP3 H2 HT 0.417000 1.0080 0 + 8812 WT1 2728 TIP3 OH2 OT -0.834000 15.9994 0 + 8813 WT1 2728 TIP3 H1 HT 0.417000 1.0080 0 + 8814 WT1 2728 TIP3 H2 HT 0.417000 1.0080 0 + 8815 WT1 2729 TIP3 OH2 OT -0.834000 15.9994 0 + 8816 WT1 2729 TIP3 H1 HT 0.417000 1.0080 0 + 8817 WT1 2729 TIP3 H2 HT 0.417000 1.0080 0 + 8818 WT1 2730 TIP3 OH2 OT -0.834000 15.9994 0 + 8819 WT1 2730 TIP3 H1 HT 0.417000 1.0080 0 + 8820 WT1 2730 TIP3 H2 HT 0.417000 1.0080 0 + 8821 WT1 2731 TIP3 OH2 OT -0.834000 15.9994 0 + 8822 WT1 2731 TIP3 H1 HT 0.417000 1.0080 0 + 8823 WT1 2731 TIP3 H2 HT 0.417000 1.0080 0 + 8824 WT1 2732 TIP3 OH2 OT -0.834000 15.9994 0 + 8825 WT1 2732 TIP3 H1 HT 0.417000 1.0080 0 + 8826 WT1 2732 TIP3 H2 HT 0.417000 1.0080 0 + 8827 WT1 2733 TIP3 OH2 OT -0.834000 15.9994 0 + 8828 WT1 2733 TIP3 H1 HT 0.417000 1.0080 0 + 8829 WT1 2733 TIP3 H2 HT 0.417000 1.0080 0 + 8830 WT1 2734 TIP3 OH2 OT -0.834000 15.9994 0 + 8831 WT1 2734 TIP3 H1 HT 0.417000 1.0080 0 + 8832 WT1 2734 TIP3 H2 HT 0.417000 1.0080 0 + 8833 WT1 2735 TIP3 OH2 OT -0.834000 15.9994 0 + 8834 WT1 2735 TIP3 H1 HT 0.417000 1.0080 0 + 8835 WT1 2735 TIP3 H2 HT 0.417000 1.0080 0 + 8836 WT1 2736 TIP3 OH2 OT -0.834000 15.9994 0 + 8837 WT1 2736 TIP3 H1 HT 0.417000 1.0080 0 + 8838 WT1 2736 TIP3 H2 HT 0.417000 1.0080 0 + 8839 WT1 2737 TIP3 OH2 OT -0.834000 15.9994 0 + 8840 WT1 2737 TIP3 H1 HT 0.417000 1.0080 0 + 8841 WT1 2737 TIP3 H2 HT 0.417000 1.0080 0 + 8842 WT1 2738 TIP3 OH2 OT -0.834000 15.9994 0 + 8843 WT1 2738 TIP3 H1 HT 0.417000 1.0080 0 + 8844 WT1 2738 TIP3 H2 HT 0.417000 1.0080 0 + 8845 WT1 2740 TIP3 OH2 OT -0.834000 15.9994 0 + 8846 WT1 2740 TIP3 H1 HT 0.417000 1.0080 0 + 8847 WT1 2740 TIP3 H2 HT 0.417000 1.0080 0 + 8848 WT1 2741 TIP3 OH2 OT -0.834000 15.9994 0 + 8849 WT1 2741 TIP3 H1 HT 0.417000 1.0080 0 + 8850 WT1 2741 TIP3 H2 HT 0.417000 1.0080 0 + 8851 WT1 2742 TIP3 OH2 OT -0.834000 15.9994 0 + 8852 WT1 2742 TIP3 H1 HT 0.417000 1.0080 0 + 8853 WT1 2742 TIP3 H2 HT 0.417000 1.0080 0 + 8854 WT1 2743 TIP3 OH2 OT -0.834000 15.9994 0 + 8855 WT1 2743 TIP3 H1 HT 0.417000 1.0080 0 + 8856 WT1 2743 TIP3 H2 HT 0.417000 1.0080 0 + 8857 WT1 2744 TIP3 OH2 OT -0.834000 15.9994 0 + 8858 WT1 2744 TIP3 H1 HT 0.417000 1.0080 0 + 8859 WT1 2744 TIP3 H2 HT 0.417000 1.0080 0 + 8860 WT1 2745 TIP3 OH2 OT -0.834000 15.9994 0 + 8861 WT1 2745 TIP3 H1 HT 0.417000 1.0080 0 + 8862 WT1 2745 TIP3 H2 HT 0.417000 1.0080 0 + 8863 WT1 2746 TIP3 OH2 OT -0.834000 15.9994 0 + 8864 WT1 2746 TIP3 H1 HT 0.417000 1.0080 0 + 8865 WT1 2746 TIP3 H2 HT 0.417000 1.0080 0 + 8866 WT1 2747 TIP3 OH2 OT -0.834000 15.9994 0 + 8867 WT1 2747 TIP3 H1 HT 0.417000 1.0080 0 + 8868 WT1 2747 TIP3 H2 HT 0.417000 1.0080 0 + 8869 WT1 2748 TIP3 OH2 OT -0.834000 15.9994 0 + 8870 WT1 2748 TIP3 H1 HT 0.417000 1.0080 0 + 8871 WT1 2748 TIP3 H2 HT 0.417000 1.0080 0 + 8872 WT1 2749 TIP3 OH2 OT -0.834000 15.9994 0 + 8873 WT1 2749 TIP3 H1 HT 0.417000 1.0080 0 + 8874 WT1 2749 TIP3 H2 HT 0.417000 1.0080 0 + 8875 WT1 2750 TIP3 OH2 OT -0.834000 15.9994 0 + 8876 WT1 2750 TIP3 H1 HT 0.417000 1.0080 0 + 8877 WT1 2750 TIP3 H2 HT 0.417000 1.0080 0 + 8878 WT1 2752 TIP3 OH2 OT -0.834000 15.9994 0 + 8879 WT1 2752 TIP3 H1 HT 0.417000 1.0080 0 + 8880 WT1 2752 TIP3 H2 HT 0.417000 1.0080 0 + 8881 WT1 2753 TIP3 OH2 OT -0.834000 15.9994 0 + 8882 WT1 2753 TIP3 H1 HT 0.417000 1.0080 0 + 8883 WT1 2753 TIP3 H2 HT 0.417000 1.0080 0 + 8884 WT1 2754 TIP3 OH2 OT -0.834000 15.9994 0 + 8885 WT1 2754 TIP3 H1 HT 0.417000 1.0080 0 + 8886 WT1 2754 TIP3 H2 HT 0.417000 1.0080 0 + 8887 WT1 2755 TIP3 OH2 OT -0.834000 15.9994 0 + 8888 WT1 2755 TIP3 H1 HT 0.417000 1.0080 0 + 8889 WT1 2755 TIP3 H2 HT 0.417000 1.0080 0 + 8890 WT1 2756 TIP3 OH2 OT -0.834000 15.9994 0 + 8891 WT1 2756 TIP3 H1 HT 0.417000 1.0080 0 + 8892 WT1 2756 TIP3 H2 HT 0.417000 1.0080 0 + 8893 WT1 2757 TIP3 OH2 OT -0.834000 15.9994 0 + 8894 WT1 2757 TIP3 H1 HT 0.417000 1.0080 0 + 8895 WT1 2757 TIP3 H2 HT 0.417000 1.0080 0 + 8896 WT1 2758 TIP3 OH2 OT -0.834000 15.9994 0 + 8897 WT1 2758 TIP3 H1 HT 0.417000 1.0080 0 + 8898 WT1 2758 TIP3 H2 HT 0.417000 1.0080 0 + 8899 WT1 2760 TIP3 OH2 OT -0.834000 15.9994 0 + 8900 WT1 2760 TIP3 H1 HT 0.417000 1.0080 0 + 8901 WT1 2760 TIP3 H2 HT 0.417000 1.0080 0 + 8902 WT1 2761 TIP3 OH2 OT -0.834000 15.9994 0 + 8903 WT1 2761 TIP3 H1 HT 0.417000 1.0080 0 + 8904 WT1 2761 TIP3 H2 HT 0.417000 1.0080 0 + 8905 WT1 2762 TIP3 OH2 OT -0.834000 15.9994 0 + 8906 WT1 2762 TIP3 H1 HT 0.417000 1.0080 0 + 8907 WT1 2762 TIP3 H2 HT 0.417000 1.0080 0 + 8908 WT1 2763 TIP3 OH2 OT -0.834000 15.9994 0 + 8909 WT1 2763 TIP3 H1 HT 0.417000 1.0080 0 + 8910 WT1 2763 TIP3 H2 HT 0.417000 1.0080 0 + 8911 WT1 2764 TIP3 OH2 OT -0.834000 15.9994 0 + 8912 WT1 2764 TIP3 H1 HT 0.417000 1.0080 0 + 8913 WT1 2764 TIP3 H2 HT 0.417000 1.0080 0 + 8914 WT1 2765 TIP3 OH2 OT -0.834000 15.9994 0 + 8915 WT1 2765 TIP3 H1 HT 0.417000 1.0080 0 + 8916 WT1 2765 TIP3 H2 HT 0.417000 1.0080 0 + 8917 WT1 2766 TIP3 OH2 OT -0.834000 15.9994 0 + 8918 WT1 2766 TIP3 H1 HT 0.417000 1.0080 0 + 8919 WT1 2766 TIP3 H2 HT 0.417000 1.0080 0 + 8920 WT1 2767 TIP3 OH2 OT -0.834000 15.9994 0 + 8921 WT1 2767 TIP3 H1 HT 0.417000 1.0080 0 + 8922 WT1 2767 TIP3 H2 HT 0.417000 1.0080 0 + 8923 WT1 2768 TIP3 OH2 OT -0.834000 15.9994 0 + 8924 WT1 2768 TIP3 H1 HT 0.417000 1.0080 0 + 8925 WT1 2768 TIP3 H2 HT 0.417000 1.0080 0 + 8926 WT1 2769 TIP3 OH2 OT -0.834000 15.9994 0 + 8927 WT1 2769 TIP3 H1 HT 0.417000 1.0080 0 + 8928 WT1 2769 TIP3 H2 HT 0.417000 1.0080 0 + 8929 WT1 2770 TIP3 OH2 OT -0.834000 15.9994 0 + 8930 WT1 2770 TIP3 H1 HT 0.417000 1.0080 0 + 8931 WT1 2770 TIP3 H2 HT 0.417000 1.0080 0 + 8932 WT1 2771 TIP3 OH2 OT -0.834000 15.9994 0 + 8933 WT1 2771 TIP3 H1 HT 0.417000 1.0080 0 + 8934 WT1 2771 TIP3 H2 HT 0.417000 1.0080 0 + 8935 WT1 2772 TIP3 OH2 OT -0.834000 15.9994 0 + 8936 WT1 2772 TIP3 H1 HT 0.417000 1.0080 0 + 8937 WT1 2772 TIP3 H2 HT 0.417000 1.0080 0 + 8938 WT1 2774 TIP3 OH2 OT -0.834000 15.9994 0 + 8939 WT1 2774 TIP3 H1 HT 0.417000 1.0080 0 + 8940 WT1 2774 TIP3 H2 HT 0.417000 1.0080 0 + 8941 WT1 2775 TIP3 OH2 OT -0.834000 15.9994 0 + 8942 WT1 2775 TIP3 H1 HT 0.417000 1.0080 0 + 8943 WT1 2775 TIP3 H2 HT 0.417000 1.0080 0 + 8944 WT1 2776 TIP3 OH2 OT -0.834000 15.9994 0 + 8945 WT1 2776 TIP3 H1 HT 0.417000 1.0080 0 + 8946 WT1 2776 TIP3 H2 HT 0.417000 1.0080 0 + 8947 WT1 2777 TIP3 OH2 OT -0.834000 15.9994 0 + 8948 WT1 2777 TIP3 H1 HT 0.417000 1.0080 0 + 8949 WT1 2777 TIP3 H2 HT 0.417000 1.0080 0 + 8950 WT1 2778 TIP3 OH2 OT -0.834000 15.9994 0 + 8951 WT1 2778 TIP3 H1 HT 0.417000 1.0080 0 + 8952 WT1 2778 TIP3 H2 HT 0.417000 1.0080 0 + 8953 WT1 2779 TIP3 OH2 OT -0.834000 15.9994 0 + 8954 WT1 2779 TIP3 H1 HT 0.417000 1.0080 0 + 8955 WT1 2779 TIP3 H2 HT 0.417000 1.0080 0 + 8956 WT1 2780 TIP3 OH2 OT -0.834000 15.9994 0 + 8957 WT1 2780 TIP3 H1 HT 0.417000 1.0080 0 + 8958 WT1 2780 TIP3 H2 HT 0.417000 1.0080 0 + 8959 WT1 2781 TIP3 OH2 OT -0.834000 15.9994 0 + 8960 WT1 2781 TIP3 H1 HT 0.417000 1.0080 0 + 8961 WT1 2781 TIP3 H2 HT 0.417000 1.0080 0 + 8962 WT1 2784 TIP3 OH2 OT -0.834000 15.9994 0 + 8963 WT1 2784 TIP3 H1 HT 0.417000 1.0080 0 + 8964 WT1 2784 TIP3 H2 HT 0.417000 1.0080 0 + 8965 WT1 2785 TIP3 OH2 OT -0.834000 15.9994 0 + 8966 WT1 2785 TIP3 H1 HT 0.417000 1.0080 0 + 8967 WT1 2785 TIP3 H2 HT 0.417000 1.0080 0 + 8968 WT1 2786 TIP3 OH2 OT -0.834000 15.9994 0 + 8969 WT1 2786 TIP3 H1 HT 0.417000 1.0080 0 + 8970 WT1 2786 TIP3 H2 HT 0.417000 1.0080 0 + 8971 WT1 2787 TIP3 OH2 OT -0.834000 15.9994 0 + 8972 WT1 2787 TIP3 H1 HT 0.417000 1.0080 0 + 8973 WT1 2787 TIP3 H2 HT 0.417000 1.0080 0 + 8974 WT1 2788 TIP3 OH2 OT -0.834000 15.9994 0 + 8975 WT1 2788 TIP3 H1 HT 0.417000 1.0080 0 + 8976 WT1 2788 TIP3 H2 HT 0.417000 1.0080 0 + 8977 WT1 2789 TIP3 OH2 OT -0.834000 15.9994 0 + 8978 WT1 2789 TIP3 H1 HT 0.417000 1.0080 0 + 8979 WT1 2789 TIP3 H2 HT 0.417000 1.0080 0 + 8980 WT1 2790 TIP3 OH2 OT -0.834000 15.9994 0 + 8981 WT1 2790 TIP3 H1 HT 0.417000 1.0080 0 + 8982 WT1 2790 TIP3 H2 HT 0.417000 1.0080 0 + 8983 WT1 2791 TIP3 OH2 OT -0.834000 15.9994 0 + 8984 WT1 2791 TIP3 H1 HT 0.417000 1.0080 0 + 8985 WT1 2791 TIP3 H2 HT 0.417000 1.0080 0 + 8986 WT1 2792 TIP3 OH2 OT -0.834000 15.9994 0 + 8987 WT1 2792 TIP3 H1 HT 0.417000 1.0080 0 + 8988 WT1 2792 TIP3 H2 HT 0.417000 1.0080 0 + 8989 WT1 2794 TIP3 OH2 OT -0.834000 15.9994 0 + 8990 WT1 2794 TIP3 H1 HT 0.417000 1.0080 0 + 8991 WT1 2794 TIP3 H2 HT 0.417000 1.0080 0 + 8992 WT1 2795 TIP3 OH2 OT -0.834000 15.9994 0 + 8993 WT1 2795 TIP3 H1 HT 0.417000 1.0080 0 + 8994 WT1 2795 TIP3 H2 HT 0.417000 1.0080 0 + 8995 WT1 2796 TIP3 OH2 OT -0.834000 15.9994 0 + 8996 WT1 2796 TIP3 H1 HT 0.417000 1.0080 0 + 8997 WT1 2796 TIP3 H2 HT 0.417000 1.0080 0 + 8998 WT1 2798 TIP3 OH2 OT -0.834000 15.9994 0 + 8999 WT1 2798 TIP3 H1 HT 0.417000 1.0080 0 + 9000 WT1 2798 TIP3 H2 HT 0.417000 1.0080 0 + 9001 WT1 2800 TIP3 OH2 OT -0.834000 15.9994 0 + 9002 WT1 2800 TIP3 H1 HT 0.417000 1.0080 0 + 9003 WT1 2800 TIP3 H2 HT 0.417000 1.0080 0 + 9004 WT1 2801 TIP3 OH2 OT -0.834000 15.9994 0 + 9005 WT1 2801 TIP3 H1 HT 0.417000 1.0080 0 + 9006 WT1 2801 TIP3 H2 HT 0.417000 1.0080 0 + 9007 WT1 2802 TIP3 OH2 OT -0.834000 15.9994 0 + 9008 WT1 2802 TIP3 H1 HT 0.417000 1.0080 0 + 9009 WT1 2802 TIP3 H2 HT 0.417000 1.0080 0 + 9010 WT1 2804 TIP3 OH2 OT -0.834000 15.9994 0 + 9011 WT1 2804 TIP3 H1 HT 0.417000 1.0080 0 + 9012 WT1 2804 TIP3 H2 HT 0.417000 1.0080 0 + 9013 WT1 2805 TIP3 OH2 OT -0.834000 15.9994 0 + 9014 WT1 2805 TIP3 H1 HT 0.417000 1.0080 0 + 9015 WT1 2805 TIP3 H2 HT 0.417000 1.0080 0 + 9016 WT1 2806 TIP3 OH2 OT -0.834000 15.9994 0 + 9017 WT1 2806 TIP3 H1 HT 0.417000 1.0080 0 + 9018 WT1 2806 TIP3 H2 HT 0.417000 1.0080 0 + 9019 WT1 2807 TIP3 OH2 OT -0.834000 15.9994 0 + 9020 WT1 2807 TIP3 H1 HT 0.417000 1.0080 0 + 9021 WT1 2807 TIP3 H2 HT 0.417000 1.0080 0 + 9022 WT1 2808 TIP3 OH2 OT -0.834000 15.9994 0 + 9023 WT1 2808 TIP3 H1 HT 0.417000 1.0080 0 + 9024 WT1 2808 TIP3 H2 HT 0.417000 1.0080 0 + 9025 WT1 2809 TIP3 OH2 OT -0.834000 15.9994 0 + 9026 WT1 2809 TIP3 H1 HT 0.417000 1.0080 0 + 9027 WT1 2809 TIP3 H2 HT 0.417000 1.0080 0 + 9028 WT1 2810 TIP3 OH2 OT -0.834000 15.9994 0 + 9029 WT1 2810 TIP3 H1 HT 0.417000 1.0080 0 + 9030 WT1 2810 TIP3 H2 HT 0.417000 1.0080 0 + 9031 WT1 2811 TIP3 OH2 OT -0.834000 15.9994 0 + 9032 WT1 2811 TIP3 H1 HT 0.417000 1.0080 0 + 9033 WT1 2811 TIP3 H2 HT 0.417000 1.0080 0 + 9034 WT1 2812 TIP3 OH2 OT -0.834000 15.9994 0 + 9035 WT1 2812 TIP3 H1 HT 0.417000 1.0080 0 + 9036 WT1 2812 TIP3 H2 HT 0.417000 1.0080 0 + 9037 WT1 2813 TIP3 OH2 OT -0.834000 15.9994 0 + 9038 WT1 2813 TIP3 H1 HT 0.417000 1.0080 0 + 9039 WT1 2813 TIP3 H2 HT 0.417000 1.0080 0 + 9040 WT1 2814 TIP3 OH2 OT -0.834000 15.9994 0 + 9041 WT1 2814 TIP3 H1 HT 0.417000 1.0080 0 + 9042 WT1 2814 TIP3 H2 HT 0.417000 1.0080 0 + 9043 WT1 2815 TIP3 OH2 OT -0.834000 15.9994 0 + 9044 WT1 2815 TIP3 H1 HT 0.417000 1.0080 0 + 9045 WT1 2815 TIP3 H2 HT 0.417000 1.0080 0 + 9046 WT1 2816 TIP3 OH2 OT -0.834000 15.9994 0 + 9047 WT1 2816 TIP3 H1 HT 0.417000 1.0080 0 + 9048 WT1 2816 TIP3 H2 HT 0.417000 1.0080 0 + 9049 WT1 2817 TIP3 OH2 OT -0.834000 15.9994 0 + 9050 WT1 2817 TIP3 H1 HT 0.417000 1.0080 0 + 9051 WT1 2817 TIP3 H2 HT 0.417000 1.0080 0 + 9052 WT1 2818 TIP3 OH2 OT -0.834000 15.9994 0 + 9053 WT1 2818 TIP3 H1 HT 0.417000 1.0080 0 + 9054 WT1 2818 TIP3 H2 HT 0.417000 1.0080 0 + 9055 WT1 2819 TIP3 OH2 OT -0.834000 15.9994 0 + 9056 WT1 2819 TIP3 H1 HT 0.417000 1.0080 0 + 9057 WT1 2819 TIP3 H2 HT 0.417000 1.0080 0 + 9058 WT1 2820 TIP3 OH2 OT -0.834000 15.9994 0 + 9059 WT1 2820 TIP3 H1 HT 0.417000 1.0080 0 + 9060 WT1 2820 TIP3 H2 HT 0.417000 1.0080 0 + 9061 WT1 2822 TIP3 OH2 OT -0.834000 15.9994 0 + 9062 WT1 2822 TIP3 H1 HT 0.417000 1.0080 0 + 9063 WT1 2822 TIP3 H2 HT 0.417000 1.0080 0 + 9064 WT1 2824 TIP3 OH2 OT -0.834000 15.9994 0 + 9065 WT1 2824 TIP3 H1 HT 0.417000 1.0080 0 + 9066 WT1 2824 TIP3 H2 HT 0.417000 1.0080 0 + 9067 WT1 2826 TIP3 OH2 OT -0.834000 15.9994 0 + 9068 WT1 2826 TIP3 H1 HT 0.417000 1.0080 0 + 9069 WT1 2826 TIP3 H2 HT 0.417000 1.0080 0 + 9070 WT1 2827 TIP3 OH2 OT -0.834000 15.9994 0 + 9071 WT1 2827 TIP3 H1 HT 0.417000 1.0080 0 + 9072 WT1 2827 TIP3 H2 HT 0.417000 1.0080 0 + 9073 WT1 2828 TIP3 OH2 OT -0.834000 15.9994 0 + 9074 WT1 2828 TIP3 H1 HT 0.417000 1.0080 0 + 9075 WT1 2828 TIP3 H2 HT 0.417000 1.0080 0 + 9076 WT1 2829 TIP3 OH2 OT -0.834000 15.9994 0 + 9077 WT1 2829 TIP3 H1 HT 0.417000 1.0080 0 + 9078 WT1 2829 TIP3 H2 HT 0.417000 1.0080 0 + 9079 WT1 2830 TIP3 OH2 OT -0.834000 15.9994 0 + 9080 WT1 2830 TIP3 H1 HT 0.417000 1.0080 0 + 9081 WT1 2830 TIP3 H2 HT 0.417000 1.0080 0 + 9082 WT1 2831 TIP3 OH2 OT -0.834000 15.9994 0 + 9083 WT1 2831 TIP3 H1 HT 0.417000 1.0080 0 + 9084 WT1 2831 TIP3 H2 HT 0.417000 1.0080 0 + 9085 WT1 2832 TIP3 OH2 OT -0.834000 15.9994 0 + 9086 WT1 2832 TIP3 H1 HT 0.417000 1.0080 0 + 9087 WT1 2832 TIP3 H2 HT 0.417000 1.0080 0 + 9088 WT1 2833 TIP3 OH2 OT -0.834000 15.9994 0 + 9089 WT1 2833 TIP3 H1 HT 0.417000 1.0080 0 + 9090 WT1 2833 TIP3 H2 HT 0.417000 1.0080 0 + 9091 WT1 2834 TIP3 OH2 OT -0.834000 15.9994 0 + 9092 WT1 2834 TIP3 H1 HT 0.417000 1.0080 0 + 9093 WT1 2834 TIP3 H2 HT 0.417000 1.0080 0 + 9094 WT1 2835 TIP3 OH2 OT -0.834000 15.9994 0 + 9095 WT1 2835 TIP3 H1 HT 0.417000 1.0080 0 + 9096 WT1 2835 TIP3 H2 HT 0.417000 1.0080 0 + 9097 WT1 2836 TIP3 OH2 OT -0.834000 15.9994 0 + 9098 WT1 2836 TIP3 H1 HT 0.417000 1.0080 0 + 9099 WT1 2836 TIP3 H2 HT 0.417000 1.0080 0 + 9100 WT1 2837 TIP3 OH2 OT -0.834000 15.9994 0 + 9101 WT1 2837 TIP3 H1 HT 0.417000 1.0080 0 + 9102 WT1 2837 TIP3 H2 HT 0.417000 1.0080 0 + 9103 WT1 2838 TIP3 OH2 OT -0.834000 15.9994 0 + 9104 WT1 2838 TIP3 H1 HT 0.417000 1.0080 0 + 9105 WT1 2838 TIP3 H2 HT 0.417000 1.0080 0 + 9106 WT1 2840 TIP3 OH2 OT -0.834000 15.9994 0 + 9107 WT1 2840 TIP3 H1 HT 0.417000 1.0080 0 + 9108 WT1 2840 TIP3 H2 HT 0.417000 1.0080 0 + 9109 WT1 2844 TIP3 OH2 OT -0.834000 15.9994 0 + 9110 WT1 2844 TIP3 H1 HT 0.417000 1.0080 0 + 9111 WT1 2844 TIP3 H2 HT 0.417000 1.0080 0 + 9112 WT1 2845 TIP3 OH2 OT -0.834000 15.9994 0 + 9113 WT1 2845 TIP3 H1 HT 0.417000 1.0080 0 + 9114 WT1 2845 TIP3 H2 HT 0.417000 1.0080 0 + 9115 WT1 2846 TIP3 OH2 OT -0.834000 15.9994 0 + 9116 WT1 2846 TIP3 H1 HT 0.417000 1.0080 0 + 9117 WT1 2846 TIP3 H2 HT 0.417000 1.0080 0 + 9118 WT1 2847 TIP3 OH2 OT -0.834000 15.9994 0 + 9119 WT1 2847 TIP3 H1 HT 0.417000 1.0080 0 + 9120 WT1 2847 TIP3 H2 HT 0.417000 1.0080 0 + 9121 WT1 2848 TIP3 OH2 OT -0.834000 15.9994 0 + 9122 WT1 2848 TIP3 H1 HT 0.417000 1.0080 0 + 9123 WT1 2848 TIP3 H2 HT 0.417000 1.0080 0 + 9124 WT1 2849 TIP3 OH2 OT -0.834000 15.9994 0 + 9125 WT1 2849 TIP3 H1 HT 0.417000 1.0080 0 + 9126 WT1 2849 TIP3 H2 HT 0.417000 1.0080 0 + 9127 WT1 2850 TIP3 OH2 OT -0.834000 15.9994 0 + 9128 WT1 2850 TIP3 H1 HT 0.417000 1.0080 0 + 9129 WT1 2850 TIP3 H2 HT 0.417000 1.0080 0 + 9130 WT1 2851 TIP3 OH2 OT -0.834000 15.9994 0 + 9131 WT1 2851 TIP3 H1 HT 0.417000 1.0080 0 + 9132 WT1 2851 TIP3 H2 HT 0.417000 1.0080 0 + 9133 WT1 2852 TIP3 OH2 OT -0.834000 15.9994 0 + 9134 WT1 2852 TIP3 H1 HT 0.417000 1.0080 0 + 9135 WT1 2852 TIP3 H2 HT 0.417000 1.0080 0 + 9136 WT1 2853 TIP3 OH2 OT -0.834000 15.9994 0 + 9137 WT1 2853 TIP3 H1 HT 0.417000 1.0080 0 + 9138 WT1 2853 TIP3 H2 HT 0.417000 1.0080 0 + 9139 WT1 2854 TIP3 OH2 OT -0.834000 15.9994 0 + 9140 WT1 2854 TIP3 H1 HT 0.417000 1.0080 0 + 9141 WT1 2854 TIP3 H2 HT 0.417000 1.0080 0 + 9142 WT1 2855 TIP3 OH2 OT -0.834000 15.9994 0 + 9143 WT1 2855 TIP3 H1 HT 0.417000 1.0080 0 + 9144 WT1 2855 TIP3 H2 HT 0.417000 1.0080 0 + 9145 WT1 2856 TIP3 OH2 OT -0.834000 15.9994 0 + 9146 WT1 2856 TIP3 H1 HT 0.417000 1.0080 0 + 9147 WT1 2856 TIP3 H2 HT 0.417000 1.0080 0 + 9148 WT1 2857 TIP3 OH2 OT -0.834000 15.9994 0 + 9149 WT1 2857 TIP3 H1 HT 0.417000 1.0080 0 + 9150 WT1 2857 TIP3 H2 HT 0.417000 1.0080 0 + 9151 WT1 2858 TIP3 OH2 OT -0.834000 15.9994 0 + 9152 WT1 2858 TIP3 H1 HT 0.417000 1.0080 0 + 9153 WT1 2858 TIP3 H2 HT 0.417000 1.0080 0 + 9154 WT1 2859 TIP3 OH2 OT -0.834000 15.9994 0 + 9155 WT1 2859 TIP3 H1 HT 0.417000 1.0080 0 + 9156 WT1 2859 TIP3 H2 HT 0.417000 1.0080 0 + 9157 WT1 2861 TIP3 OH2 OT -0.834000 15.9994 0 + 9158 WT1 2861 TIP3 H1 HT 0.417000 1.0080 0 + 9159 WT1 2861 TIP3 H2 HT 0.417000 1.0080 0 + 9160 WT1 2863 TIP3 OH2 OT -0.834000 15.9994 0 + 9161 WT1 2863 TIP3 H1 HT 0.417000 1.0080 0 + 9162 WT1 2863 TIP3 H2 HT 0.417000 1.0080 0 + 9163 WT1 2864 TIP3 OH2 OT -0.834000 15.9994 0 + 9164 WT1 2864 TIP3 H1 HT 0.417000 1.0080 0 + 9165 WT1 2864 TIP3 H2 HT 0.417000 1.0080 0 + 9166 WT1 2865 TIP3 OH2 OT -0.834000 15.9994 0 + 9167 WT1 2865 TIP3 H1 HT 0.417000 1.0080 0 + 9168 WT1 2865 TIP3 H2 HT 0.417000 1.0080 0 + 9169 WT1 2868 TIP3 OH2 OT -0.834000 15.9994 0 + 9170 WT1 2868 TIP3 H1 HT 0.417000 1.0080 0 + 9171 WT1 2868 TIP3 H2 HT 0.417000 1.0080 0 + 9172 WT1 2869 TIP3 OH2 OT -0.834000 15.9994 0 + 9173 WT1 2869 TIP3 H1 HT 0.417000 1.0080 0 + 9174 WT1 2869 TIP3 H2 HT 0.417000 1.0080 0 + 9175 WT1 2870 TIP3 OH2 OT -0.834000 15.9994 0 + 9176 WT1 2870 TIP3 H1 HT 0.417000 1.0080 0 + 9177 WT1 2870 TIP3 H2 HT 0.417000 1.0080 0 + 9178 WT1 2871 TIP3 OH2 OT -0.834000 15.9994 0 + 9179 WT1 2871 TIP3 H1 HT 0.417000 1.0080 0 + 9180 WT1 2871 TIP3 H2 HT 0.417000 1.0080 0 + 9181 WT1 2872 TIP3 OH2 OT -0.834000 15.9994 0 + 9182 WT1 2872 TIP3 H1 HT 0.417000 1.0080 0 + 9183 WT1 2872 TIP3 H2 HT 0.417000 1.0080 0 + 9184 WT1 2873 TIP3 OH2 OT -0.834000 15.9994 0 + 9185 WT1 2873 TIP3 H1 HT 0.417000 1.0080 0 + 9186 WT1 2873 TIP3 H2 HT 0.417000 1.0080 0 + 9187 WT1 2874 TIP3 OH2 OT -0.834000 15.9994 0 + 9188 WT1 2874 TIP3 H1 HT 0.417000 1.0080 0 + 9189 WT1 2874 TIP3 H2 HT 0.417000 1.0080 0 + 9190 WT1 2875 TIP3 OH2 OT -0.834000 15.9994 0 + 9191 WT1 2875 TIP3 H1 HT 0.417000 1.0080 0 + 9192 WT1 2875 TIP3 H2 HT 0.417000 1.0080 0 + 9193 WT1 2876 TIP3 OH2 OT -0.834000 15.9994 0 + 9194 WT1 2876 TIP3 H1 HT 0.417000 1.0080 0 + 9195 WT1 2876 TIP3 H2 HT 0.417000 1.0080 0 + 9196 WT1 2877 TIP3 OH2 OT -0.834000 15.9994 0 + 9197 WT1 2877 TIP3 H1 HT 0.417000 1.0080 0 + 9198 WT1 2877 TIP3 H2 HT 0.417000 1.0080 0 + 9199 WT1 2878 TIP3 OH2 OT -0.834000 15.9994 0 + 9200 WT1 2878 TIP3 H1 HT 0.417000 1.0080 0 + 9201 WT1 2878 TIP3 H2 HT 0.417000 1.0080 0 + 9202 WT1 2879 TIP3 OH2 OT -0.834000 15.9994 0 + 9203 WT1 2879 TIP3 H1 HT 0.417000 1.0080 0 + 9204 WT1 2879 TIP3 H2 HT 0.417000 1.0080 0 + 9205 WT1 2880 TIP3 OH2 OT -0.834000 15.9994 0 + 9206 WT1 2880 TIP3 H1 HT 0.417000 1.0080 0 + 9207 WT1 2880 TIP3 H2 HT 0.417000 1.0080 0 + 9208 WT1 2883 TIP3 OH2 OT -0.834000 15.9994 0 + 9209 WT1 2883 TIP3 H1 HT 0.417000 1.0080 0 + 9210 WT1 2883 TIP3 H2 HT 0.417000 1.0080 0 + 9211 WT1 2884 TIP3 OH2 OT -0.834000 15.9994 0 + 9212 WT1 2884 TIP3 H1 HT 0.417000 1.0080 0 + 9213 WT1 2884 TIP3 H2 HT 0.417000 1.0080 0 + 9214 WT1 2885 TIP3 OH2 OT -0.834000 15.9994 0 + 9215 WT1 2885 TIP3 H1 HT 0.417000 1.0080 0 + 9216 WT1 2885 TIP3 H2 HT 0.417000 1.0080 0 + 9217 WT1 2886 TIP3 OH2 OT -0.834000 15.9994 0 + 9218 WT1 2886 TIP3 H1 HT 0.417000 1.0080 0 + 9219 WT1 2886 TIP3 H2 HT 0.417000 1.0080 0 + 9220 WT1 2887 TIP3 OH2 OT -0.834000 15.9994 0 + 9221 WT1 2887 TIP3 H1 HT 0.417000 1.0080 0 + 9222 WT1 2887 TIP3 H2 HT 0.417000 1.0080 0 + 9223 WT1 2889 TIP3 OH2 OT -0.834000 15.9994 0 + 9224 WT1 2889 TIP3 H1 HT 0.417000 1.0080 0 + 9225 WT1 2889 TIP3 H2 HT 0.417000 1.0080 0 + 9226 WT1 2890 TIP3 OH2 OT -0.834000 15.9994 0 + 9227 WT1 2890 TIP3 H1 HT 0.417000 1.0080 0 + 9228 WT1 2890 TIP3 H2 HT 0.417000 1.0080 0 + 9229 WT1 2891 TIP3 OH2 OT -0.834000 15.9994 0 + 9230 WT1 2891 TIP3 H1 HT 0.417000 1.0080 0 + 9231 WT1 2891 TIP3 H2 HT 0.417000 1.0080 0 + 9232 WT1 2892 TIP3 OH2 OT -0.834000 15.9994 0 + 9233 WT1 2892 TIP3 H1 HT 0.417000 1.0080 0 + 9234 WT1 2892 TIP3 H2 HT 0.417000 1.0080 0 + 9235 WT1 2893 TIP3 OH2 OT -0.834000 15.9994 0 + 9236 WT1 2893 TIP3 H1 HT 0.417000 1.0080 0 + 9237 WT1 2893 TIP3 H2 HT 0.417000 1.0080 0 + 9238 WT1 2894 TIP3 OH2 OT -0.834000 15.9994 0 + 9239 WT1 2894 TIP3 H1 HT 0.417000 1.0080 0 + 9240 WT1 2894 TIP3 H2 HT 0.417000 1.0080 0 + 9241 WT1 2895 TIP3 OH2 OT -0.834000 15.9994 0 + 9242 WT1 2895 TIP3 H1 HT 0.417000 1.0080 0 + 9243 WT1 2895 TIP3 H2 HT 0.417000 1.0080 0 + 9244 WT1 2896 TIP3 OH2 OT -0.834000 15.9994 0 + 9245 WT1 2896 TIP3 H1 HT 0.417000 1.0080 0 + 9246 WT1 2896 TIP3 H2 HT 0.417000 1.0080 0 + 9247 WT1 2897 TIP3 OH2 OT -0.834000 15.9994 0 + 9248 WT1 2897 TIP3 H1 HT 0.417000 1.0080 0 + 9249 WT1 2897 TIP3 H2 HT 0.417000 1.0080 0 + 9250 WT1 2898 TIP3 OH2 OT -0.834000 15.9994 0 + 9251 WT1 2898 TIP3 H1 HT 0.417000 1.0080 0 + 9252 WT1 2898 TIP3 H2 HT 0.417000 1.0080 0 + 9253 WT1 2899 TIP3 OH2 OT -0.834000 15.9994 0 + 9254 WT1 2899 TIP3 H1 HT 0.417000 1.0080 0 + 9255 WT1 2899 TIP3 H2 HT 0.417000 1.0080 0 + 9256 WT1 2900 TIP3 OH2 OT -0.834000 15.9994 0 + 9257 WT1 2900 TIP3 H1 HT 0.417000 1.0080 0 + 9258 WT1 2900 TIP3 H2 HT 0.417000 1.0080 0 + 9259 WT1 2901 TIP3 OH2 OT -0.834000 15.9994 0 + 9260 WT1 2901 TIP3 H1 HT 0.417000 1.0080 0 + 9261 WT1 2901 TIP3 H2 HT 0.417000 1.0080 0 + 9262 WT1 2902 TIP3 OH2 OT -0.834000 15.9994 0 + 9263 WT1 2902 TIP3 H1 HT 0.417000 1.0080 0 + 9264 WT1 2902 TIP3 H2 HT 0.417000 1.0080 0 + 9265 WT1 2903 TIP3 OH2 OT -0.834000 15.9994 0 + 9266 WT1 2903 TIP3 H1 HT 0.417000 1.0080 0 + 9267 WT1 2903 TIP3 H2 HT 0.417000 1.0080 0 + 9268 WT1 2904 TIP3 OH2 OT -0.834000 15.9994 0 + 9269 WT1 2904 TIP3 H1 HT 0.417000 1.0080 0 + 9270 WT1 2904 TIP3 H2 HT 0.417000 1.0080 0 + 9271 WT1 2905 TIP3 OH2 OT -0.834000 15.9994 0 + 9272 WT1 2905 TIP3 H1 HT 0.417000 1.0080 0 + 9273 WT1 2905 TIP3 H2 HT 0.417000 1.0080 0 + 9274 WT1 2906 TIP3 OH2 OT -0.834000 15.9994 0 + 9275 WT1 2906 TIP3 H1 HT 0.417000 1.0080 0 + 9276 WT1 2906 TIP3 H2 HT 0.417000 1.0080 0 + 9277 WT1 2908 TIP3 OH2 OT -0.834000 15.9994 0 + 9278 WT1 2908 TIP3 H1 HT 0.417000 1.0080 0 + 9279 WT1 2908 TIP3 H2 HT 0.417000 1.0080 0 + 9280 WT1 2909 TIP3 OH2 OT -0.834000 15.9994 0 + 9281 WT1 2909 TIP3 H1 HT 0.417000 1.0080 0 + 9282 WT1 2909 TIP3 H2 HT 0.417000 1.0080 0 + 9283 WT1 2910 TIP3 OH2 OT -0.834000 15.9994 0 + 9284 WT1 2910 TIP3 H1 HT 0.417000 1.0080 0 + 9285 WT1 2910 TIP3 H2 HT 0.417000 1.0080 0 + 9286 WT1 2912 TIP3 OH2 OT -0.834000 15.9994 0 + 9287 WT1 2912 TIP3 H1 HT 0.417000 1.0080 0 + 9288 WT1 2912 TIP3 H2 HT 0.417000 1.0080 0 + 9289 WT1 2913 TIP3 OH2 OT -0.834000 15.9994 0 + 9290 WT1 2913 TIP3 H1 HT 0.417000 1.0080 0 + 9291 WT1 2913 TIP3 H2 HT 0.417000 1.0080 0 + 9292 WT1 2915 TIP3 OH2 OT -0.834000 15.9994 0 + 9293 WT1 2915 TIP3 H1 HT 0.417000 1.0080 0 + 9294 WT1 2915 TIP3 H2 HT 0.417000 1.0080 0 + 9295 WT1 2916 TIP3 OH2 OT -0.834000 15.9994 0 + 9296 WT1 2916 TIP3 H1 HT 0.417000 1.0080 0 + 9297 WT1 2916 TIP3 H2 HT 0.417000 1.0080 0 + 9298 WT1 2917 TIP3 OH2 OT -0.834000 15.9994 0 + 9299 WT1 2917 TIP3 H1 HT 0.417000 1.0080 0 + 9300 WT1 2917 TIP3 H2 HT 0.417000 1.0080 0 + 9301 WT1 2918 TIP3 OH2 OT -0.834000 15.9994 0 + 9302 WT1 2918 TIP3 H1 HT 0.417000 1.0080 0 + 9303 WT1 2918 TIP3 H2 HT 0.417000 1.0080 0 + 9304 WT1 2919 TIP3 OH2 OT -0.834000 15.9994 0 + 9305 WT1 2919 TIP3 H1 HT 0.417000 1.0080 0 + 9306 WT1 2919 TIP3 H2 HT 0.417000 1.0080 0 + 9307 WT1 2920 TIP3 OH2 OT -0.834000 15.9994 0 + 9308 WT1 2920 TIP3 H1 HT 0.417000 1.0080 0 + 9309 WT1 2920 TIP3 H2 HT 0.417000 1.0080 0 + 9310 WT1 2921 TIP3 OH2 OT -0.834000 15.9994 0 + 9311 WT1 2921 TIP3 H1 HT 0.417000 1.0080 0 + 9312 WT1 2921 TIP3 H2 HT 0.417000 1.0080 0 + 9313 WT1 2922 TIP3 OH2 OT -0.834000 15.9994 0 + 9314 WT1 2922 TIP3 H1 HT 0.417000 1.0080 0 + 9315 WT1 2922 TIP3 H2 HT 0.417000 1.0080 0 + 9316 WT1 2923 TIP3 OH2 OT -0.834000 15.9994 0 + 9317 WT1 2923 TIP3 H1 HT 0.417000 1.0080 0 + 9318 WT1 2923 TIP3 H2 HT 0.417000 1.0080 0 + 9319 WT1 2924 TIP3 OH2 OT -0.834000 15.9994 0 + 9320 WT1 2924 TIP3 H1 HT 0.417000 1.0080 0 + 9321 WT1 2924 TIP3 H2 HT 0.417000 1.0080 0 + 9322 WT1 2925 TIP3 OH2 OT -0.834000 15.9994 0 + 9323 WT1 2925 TIP3 H1 HT 0.417000 1.0080 0 + 9324 WT1 2925 TIP3 H2 HT 0.417000 1.0080 0 + 9325 WT1 2926 TIP3 OH2 OT -0.834000 15.9994 0 + 9326 WT1 2926 TIP3 H1 HT 0.417000 1.0080 0 + 9327 WT1 2926 TIP3 H2 HT 0.417000 1.0080 0 + 9328 WT1 2927 TIP3 OH2 OT -0.834000 15.9994 0 + 9329 WT1 2927 TIP3 H1 HT 0.417000 1.0080 0 + 9330 WT1 2927 TIP3 H2 HT 0.417000 1.0080 0 + 9331 WT1 2928 TIP3 OH2 OT -0.834000 15.9994 0 + 9332 WT1 2928 TIP3 H1 HT 0.417000 1.0080 0 + 9333 WT1 2928 TIP3 H2 HT 0.417000 1.0080 0 + 9334 WT1 2929 TIP3 OH2 OT -0.834000 15.9994 0 + 9335 WT1 2929 TIP3 H1 HT 0.417000 1.0080 0 + 9336 WT1 2929 TIP3 H2 HT 0.417000 1.0080 0 + 9337 WT1 2931 TIP3 OH2 OT -0.834000 15.9994 0 + 9338 WT1 2931 TIP3 H1 HT 0.417000 1.0080 0 + 9339 WT1 2931 TIP3 H2 HT 0.417000 1.0080 0 + 9340 WT1 2933 TIP3 OH2 OT -0.834000 15.9994 0 + 9341 WT1 2933 TIP3 H1 HT 0.417000 1.0080 0 + 9342 WT1 2933 TIP3 H2 HT 0.417000 1.0080 0 + 9343 WT1 2935 TIP3 OH2 OT -0.834000 15.9994 0 + 9344 WT1 2935 TIP3 H1 HT 0.417000 1.0080 0 + 9345 WT1 2935 TIP3 H2 HT 0.417000 1.0080 0 + 9346 WT1 2936 TIP3 OH2 OT -0.834000 15.9994 0 + 9347 WT1 2936 TIP3 H1 HT 0.417000 1.0080 0 + 9348 WT1 2936 TIP3 H2 HT 0.417000 1.0080 0 + 9349 WT1 2937 TIP3 OH2 OT -0.834000 15.9994 0 + 9350 WT1 2937 TIP3 H1 HT 0.417000 1.0080 0 + 9351 WT1 2937 TIP3 H2 HT 0.417000 1.0080 0 + 9352 WT1 2938 TIP3 OH2 OT -0.834000 15.9994 0 + 9353 WT1 2938 TIP3 H1 HT 0.417000 1.0080 0 + 9354 WT1 2938 TIP3 H2 HT 0.417000 1.0080 0 + 9355 WT1 2939 TIP3 OH2 OT -0.834000 15.9994 0 + 9356 WT1 2939 TIP3 H1 HT 0.417000 1.0080 0 + 9357 WT1 2939 TIP3 H2 HT 0.417000 1.0080 0 + 9358 WT1 2940 TIP3 OH2 OT -0.834000 15.9994 0 + 9359 WT1 2940 TIP3 H1 HT 0.417000 1.0080 0 + 9360 WT1 2940 TIP3 H2 HT 0.417000 1.0080 0 + 9361 WT1 2941 TIP3 OH2 OT -0.834000 15.9994 0 + 9362 WT1 2941 TIP3 H1 HT 0.417000 1.0080 0 + 9363 WT1 2941 TIP3 H2 HT 0.417000 1.0080 0 + 9364 WT1 2943 TIP3 OH2 OT -0.834000 15.9994 0 + 9365 WT1 2943 TIP3 H1 HT 0.417000 1.0080 0 + 9366 WT1 2943 TIP3 H2 HT 0.417000 1.0080 0 + 9367 WT1 2944 TIP3 OH2 OT -0.834000 15.9994 0 + 9368 WT1 2944 TIP3 H1 HT 0.417000 1.0080 0 + 9369 WT1 2944 TIP3 H2 HT 0.417000 1.0080 0 + 9370 WT1 2945 TIP3 OH2 OT -0.834000 15.9994 0 + 9371 WT1 2945 TIP3 H1 HT 0.417000 1.0080 0 + 9372 WT1 2945 TIP3 H2 HT 0.417000 1.0080 0 + 9373 WT1 2946 TIP3 OH2 OT -0.834000 15.9994 0 + 9374 WT1 2946 TIP3 H1 HT 0.417000 1.0080 0 + 9375 WT1 2946 TIP3 H2 HT 0.417000 1.0080 0 + 9376 WT1 2947 TIP3 OH2 OT -0.834000 15.9994 0 + 9377 WT1 2947 TIP3 H1 HT 0.417000 1.0080 0 + 9378 WT1 2947 TIP3 H2 HT 0.417000 1.0080 0 + 9379 WT1 2948 TIP3 OH2 OT -0.834000 15.9994 0 + 9380 WT1 2948 TIP3 H1 HT 0.417000 1.0080 0 + 9381 WT1 2948 TIP3 H2 HT 0.417000 1.0080 0 + 9382 WT1 2949 TIP3 OH2 OT -0.834000 15.9994 0 + 9383 WT1 2949 TIP3 H1 HT 0.417000 1.0080 0 + 9384 WT1 2949 TIP3 H2 HT 0.417000 1.0080 0 + 9385 WT1 2950 TIP3 OH2 OT -0.834000 15.9994 0 + 9386 WT1 2950 TIP3 H1 HT 0.417000 1.0080 0 + 9387 WT1 2950 TIP3 H2 HT 0.417000 1.0080 0 + 9388 WT1 2951 TIP3 OH2 OT -0.834000 15.9994 0 + 9389 WT1 2951 TIP3 H1 HT 0.417000 1.0080 0 + 9390 WT1 2951 TIP3 H2 HT 0.417000 1.0080 0 + 9391 WT1 2952 TIP3 OH2 OT -0.834000 15.9994 0 + 9392 WT1 2952 TIP3 H1 HT 0.417000 1.0080 0 + 9393 WT1 2952 TIP3 H2 HT 0.417000 1.0080 0 + 9394 WT1 2953 TIP3 OH2 OT -0.834000 15.9994 0 + 9395 WT1 2953 TIP3 H1 HT 0.417000 1.0080 0 + 9396 WT1 2953 TIP3 H2 HT 0.417000 1.0080 0 + 9397 WT1 2954 TIP3 OH2 OT -0.834000 15.9994 0 + 9398 WT1 2954 TIP3 H1 HT 0.417000 1.0080 0 + 9399 WT1 2954 TIP3 H2 HT 0.417000 1.0080 0 + 9400 WT1 2955 TIP3 OH2 OT -0.834000 15.9994 0 + 9401 WT1 2955 TIP3 H1 HT 0.417000 1.0080 0 + 9402 WT1 2955 TIP3 H2 HT 0.417000 1.0080 0 + 9403 WT1 2956 TIP3 OH2 OT -0.834000 15.9994 0 + 9404 WT1 2956 TIP3 H1 HT 0.417000 1.0080 0 + 9405 WT1 2956 TIP3 H2 HT 0.417000 1.0080 0 + 9406 WT1 2957 TIP3 OH2 OT -0.834000 15.9994 0 + 9407 WT1 2957 TIP3 H1 HT 0.417000 1.0080 0 + 9408 WT1 2957 TIP3 H2 HT 0.417000 1.0080 0 + 9409 WT1 2958 TIP3 OH2 OT -0.834000 15.9994 0 + 9410 WT1 2958 TIP3 H1 HT 0.417000 1.0080 0 + 9411 WT1 2958 TIP3 H2 HT 0.417000 1.0080 0 + 9412 WT1 2959 TIP3 OH2 OT -0.834000 15.9994 0 + 9413 WT1 2959 TIP3 H1 HT 0.417000 1.0080 0 + 9414 WT1 2959 TIP3 H2 HT 0.417000 1.0080 0 + 9415 WT1 2960 TIP3 OH2 OT -0.834000 15.9994 0 + 9416 WT1 2960 TIP3 H1 HT 0.417000 1.0080 0 + 9417 WT1 2960 TIP3 H2 HT 0.417000 1.0080 0 + 9418 WT1 2961 TIP3 OH2 OT -0.834000 15.9994 0 + 9419 WT1 2961 TIP3 H1 HT 0.417000 1.0080 0 + 9420 WT1 2961 TIP3 H2 HT 0.417000 1.0080 0 + 9421 WT1 2962 TIP3 OH2 OT -0.834000 15.9994 0 + 9422 WT1 2962 TIP3 H1 HT 0.417000 1.0080 0 + 9423 WT1 2962 TIP3 H2 HT 0.417000 1.0080 0 + 9424 WT1 2963 TIP3 OH2 OT -0.834000 15.9994 0 + 9425 WT1 2963 TIP3 H1 HT 0.417000 1.0080 0 + 9426 WT1 2963 TIP3 H2 HT 0.417000 1.0080 0 + 9427 WT1 2964 TIP3 OH2 OT -0.834000 15.9994 0 + 9428 WT1 2964 TIP3 H1 HT 0.417000 1.0080 0 + 9429 WT1 2964 TIP3 H2 HT 0.417000 1.0080 0 + 9430 WT1 2965 TIP3 OH2 OT -0.834000 15.9994 0 + 9431 WT1 2965 TIP3 H1 HT 0.417000 1.0080 0 + 9432 WT1 2965 TIP3 H2 HT 0.417000 1.0080 0 + 9433 WT1 2966 TIP3 OH2 OT -0.834000 15.9994 0 + 9434 WT1 2966 TIP3 H1 HT 0.417000 1.0080 0 + 9435 WT1 2966 TIP3 H2 HT 0.417000 1.0080 0 + 9436 WT1 2967 TIP3 OH2 OT -0.834000 15.9994 0 + 9437 WT1 2967 TIP3 H1 HT 0.417000 1.0080 0 + 9438 WT1 2967 TIP3 H2 HT 0.417000 1.0080 0 + 9439 WT1 2969 TIP3 OH2 OT -0.834000 15.9994 0 + 9440 WT1 2969 TIP3 H1 HT 0.417000 1.0080 0 + 9441 WT1 2969 TIP3 H2 HT 0.417000 1.0080 0 + 9442 WT1 2970 TIP3 OH2 OT -0.834000 15.9994 0 + 9443 WT1 2970 TIP3 H1 HT 0.417000 1.0080 0 + 9444 WT1 2970 TIP3 H2 HT 0.417000 1.0080 0 + 9445 WT1 2971 TIP3 OH2 OT -0.834000 15.9994 0 + 9446 WT1 2971 TIP3 H1 HT 0.417000 1.0080 0 + 9447 WT1 2971 TIP3 H2 HT 0.417000 1.0080 0 + 9448 WT1 2972 TIP3 OH2 OT -0.834000 15.9994 0 + 9449 WT1 2972 TIP3 H1 HT 0.417000 1.0080 0 + 9450 WT1 2972 TIP3 H2 HT 0.417000 1.0080 0 + 9451 WT1 2973 TIP3 OH2 OT -0.834000 15.9994 0 + 9452 WT1 2973 TIP3 H1 HT 0.417000 1.0080 0 + 9453 WT1 2973 TIP3 H2 HT 0.417000 1.0080 0 + 9454 WT1 2974 TIP3 OH2 OT -0.834000 15.9994 0 + 9455 WT1 2974 TIP3 H1 HT 0.417000 1.0080 0 + 9456 WT1 2974 TIP3 H2 HT 0.417000 1.0080 0 + 9457 WT1 2976 TIP3 OH2 OT -0.834000 15.9994 0 + 9458 WT1 2976 TIP3 H1 HT 0.417000 1.0080 0 + 9459 WT1 2976 TIP3 H2 HT 0.417000 1.0080 0 + 9460 WT1 2977 TIP3 OH2 OT -0.834000 15.9994 0 + 9461 WT1 2977 TIP3 H1 HT 0.417000 1.0080 0 + 9462 WT1 2977 TIP3 H2 HT 0.417000 1.0080 0 + 9463 WT1 2978 TIP3 OH2 OT -0.834000 15.9994 0 + 9464 WT1 2978 TIP3 H1 HT 0.417000 1.0080 0 + 9465 WT1 2978 TIP3 H2 HT 0.417000 1.0080 0 + 9466 WT1 2979 TIP3 OH2 OT -0.834000 15.9994 0 + 9467 WT1 2979 TIP3 H1 HT 0.417000 1.0080 0 + 9468 WT1 2979 TIP3 H2 HT 0.417000 1.0080 0 + 9469 WT1 2981 TIP3 OH2 OT -0.834000 15.9994 0 + 9470 WT1 2981 TIP3 H1 HT 0.417000 1.0080 0 + 9471 WT1 2981 TIP3 H2 HT 0.417000 1.0080 0 + 9472 WT1 2982 TIP3 OH2 OT -0.834000 15.9994 0 + 9473 WT1 2982 TIP3 H1 HT 0.417000 1.0080 0 + 9474 WT1 2982 TIP3 H2 HT 0.417000 1.0080 0 + 9475 WT1 2983 TIP3 OH2 OT -0.834000 15.9994 0 + 9476 WT1 2983 TIP3 H1 HT 0.417000 1.0080 0 + 9477 WT1 2983 TIP3 H2 HT 0.417000 1.0080 0 + 9478 WT1 2984 TIP3 OH2 OT -0.834000 15.9994 0 + 9479 WT1 2984 TIP3 H1 HT 0.417000 1.0080 0 + 9480 WT1 2984 TIP3 H2 HT 0.417000 1.0080 0 + 9481 WT1 2985 TIP3 OH2 OT -0.834000 15.9994 0 + 9482 WT1 2985 TIP3 H1 HT 0.417000 1.0080 0 + 9483 WT1 2985 TIP3 H2 HT 0.417000 1.0080 0 + 9484 WT1 2986 TIP3 OH2 OT -0.834000 15.9994 0 + 9485 WT1 2986 TIP3 H1 HT 0.417000 1.0080 0 + 9486 WT1 2986 TIP3 H2 HT 0.417000 1.0080 0 + 9487 WT1 2987 TIP3 OH2 OT -0.834000 15.9994 0 + 9488 WT1 2987 TIP3 H1 HT 0.417000 1.0080 0 + 9489 WT1 2987 TIP3 H2 HT 0.417000 1.0080 0 + 9490 WT1 2988 TIP3 OH2 OT -0.834000 15.9994 0 + 9491 WT1 2988 TIP3 H1 HT 0.417000 1.0080 0 + 9492 WT1 2988 TIP3 H2 HT 0.417000 1.0080 0 + 9493 WT1 2989 TIP3 OH2 OT -0.834000 15.9994 0 + 9494 WT1 2989 TIP3 H1 HT 0.417000 1.0080 0 + 9495 WT1 2989 TIP3 H2 HT 0.417000 1.0080 0 + 9496 WT1 2990 TIP3 OH2 OT -0.834000 15.9994 0 + 9497 WT1 2990 TIP3 H1 HT 0.417000 1.0080 0 + 9498 WT1 2990 TIP3 H2 HT 0.417000 1.0080 0 + 9499 WT1 2992 TIP3 OH2 OT -0.834000 15.9994 0 + 9500 WT1 2992 TIP3 H1 HT 0.417000 1.0080 0 + 9501 WT1 2992 TIP3 H2 HT 0.417000 1.0080 0 + 9502 WT1 2993 TIP3 OH2 OT -0.834000 15.9994 0 + 9503 WT1 2993 TIP3 H1 HT 0.417000 1.0080 0 + 9504 WT1 2993 TIP3 H2 HT 0.417000 1.0080 0 + 9505 WT1 2994 TIP3 OH2 OT -0.834000 15.9994 0 + 9506 WT1 2994 TIP3 H1 HT 0.417000 1.0080 0 + 9507 WT1 2994 TIP3 H2 HT 0.417000 1.0080 0 + 9508 WT1 2995 TIP3 OH2 OT -0.834000 15.9994 0 + 9509 WT1 2995 TIP3 H1 HT 0.417000 1.0080 0 + 9510 WT1 2995 TIP3 H2 HT 0.417000 1.0080 0 + 9511 WT1 2996 TIP3 OH2 OT -0.834000 15.9994 0 + 9512 WT1 2996 TIP3 H1 HT 0.417000 1.0080 0 + 9513 WT1 2996 TIP3 H2 HT 0.417000 1.0080 0 + 9514 WT1 2997 TIP3 OH2 OT -0.834000 15.9994 0 + 9515 WT1 2997 TIP3 H1 HT 0.417000 1.0080 0 + 9516 WT1 2997 TIP3 H2 HT 0.417000 1.0080 0 + 9517 WT1 2998 TIP3 OH2 OT -0.834000 15.9994 0 + 9518 WT1 2998 TIP3 H1 HT 0.417000 1.0080 0 + 9519 WT1 2998 TIP3 H2 HT 0.417000 1.0080 0 + 9520 WT1 2999 TIP3 OH2 OT -0.834000 15.9994 0 + 9521 WT1 2999 TIP3 H1 HT 0.417000 1.0080 0 + 9522 WT1 2999 TIP3 H2 HT 0.417000 1.0080 0 + 9523 WT1 3000 TIP3 OH2 OT -0.834000 15.9994 0 + 9524 WT1 3000 TIP3 H1 HT 0.417000 1.0080 0 + 9525 WT1 3000 TIP3 H2 HT 0.417000 1.0080 0 + 9526 WT1 3001 TIP3 OH2 OT -0.834000 15.9994 0 + 9527 WT1 3001 TIP3 H1 HT 0.417000 1.0080 0 + 9528 WT1 3001 TIP3 H2 HT 0.417000 1.0080 0 + 9529 WT1 3002 TIP3 OH2 OT -0.834000 15.9994 0 + 9530 WT1 3002 TIP3 H1 HT 0.417000 1.0080 0 + 9531 WT1 3002 TIP3 H2 HT 0.417000 1.0080 0 + 9532 WT1 3003 TIP3 OH2 OT -0.834000 15.9994 0 + 9533 WT1 3003 TIP3 H1 HT 0.417000 1.0080 0 + 9534 WT1 3003 TIP3 H2 HT 0.417000 1.0080 0 + 9535 WT1 3004 TIP3 OH2 OT -0.834000 15.9994 0 + 9536 WT1 3004 TIP3 H1 HT 0.417000 1.0080 0 + 9537 WT1 3004 TIP3 H2 HT 0.417000 1.0080 0 + 9538 WT1 3005 TIP3 OH2 OT -0.834000 15.9994 0 + 9539 WT1 3005 TIP3 H1 HT 0.417000 1.0080 0 + 9540 WT1 3005 TIP3 H2 HT 0.417000 1.0080 0 + 9541 WT1 3006 TIP3 OH2 OT -0.834000 15.9994 0 + 9542 WT1 3006 TIP3 H1 HT 0.417000 1.0080 0 + 9543 WT1 3006 TIP3 H2 HT 0.417000 1.0080 0 + 9544 WT1 3007 TIP3 OH2 OT -0.834000 15.9994 0 + 9545 WT1 3007 TIP3 H1 HT 0.417000 1.0080 0 + 9546 WT1 3007 TIP3 H2 HT 0.417000 1.0080 0 + 9547 WT1 3008 TIP3 OH2 OT -0.834000 15.9994 0 + 9548 WT1 3008 TIP3 H1 HT 0.417000 1.0080 0 + 9549 WT1 3008 TIP3 H2 HT 0.417000 1.0080 0 + 9550 WT1 3009 TIP3 OH2 OT -0.834000 15.9994 0 + 9551 WT1 3009 TIP3 H1 HT 0.417000 1.0080 0 + 9552 WT1 3009 TIP3 H2 HT 0.417000 1.0080 0 + 9553 WT1 3010 TIP3 OH2 OT -0.834000 15.9994 0 + 9554 WT1 3010 TIP3 H1 HT 0.417000 1.0080 0 + 9555 WT1 3010 TIP3 H2 HT 0.417000 1.0080 0 + 9556 WT1 3011 TIP3 OH2 OT -0.834000 15.9994 0 + 9557 WT1 3011 TIP3 H1 HT 0.417000 1.0080 0 + 9558 WT1 3011 TIP3 H2 HT 0.417000 1.0080 0 + 9559 WT1 3012 TIP3 OH2 OT -0.834000 15.9994 0 + 9560 WT1 3012 TIP3 H1 HT 0.417000 1.0080 0 + 9561 WT1 3012 TIP3 H2 HT 0.417000 1.0080 0 + 9562 WT1 3013 TIP3 OH2 OT -0.834000 15.9994 0 + 9563 WT1 3013 TIP3 H1 HT 0.417000 1.0080 0 + 9564 WT1 3013 TIP3 H2 HT 0.417000 1.0080 0 + 9565 WT1 3014 TIP3 OH2 OT -0.834000 15.9994 0 + 9566 WT1 3014 TIP3 H1 HT 0.417000 1.0080 0 + 9567 WT1 3014 TIP3 H2 HT 0.417000 1.0080 0 + 9568 WT1 3015 TIP3 OH2 OT -0.834000 15.9994 0 + 9569 WT1 3015 TIP3 H1 HT 0.417000 1.0080 0 + 9570 WT1 3015 TIP3 H2 HT 0.417000 1.0080 0 + 9571 WT1 3016 TIP3 OH2 OT -0.834000 15.9994 0 + 9572 WT1 3016 TIP3 H1 HT 0.417000 1.0080 0 + 9573 WT1 3016 TIP3 H2 HT 0.417000 1.0080 0 + 9574 WT1 3017 TIP3 OH2 OT -0.834000 15.9994 0 + 9575 WT1 3017 TIP3 H1 HT 0.417000 1.0080 0 + 9576 WT1 3017 TIP3 H2 HT 0.417000 1.0080 0 + 9577 WT1 3018 TIP3 OH2 OT -0.834000 15.9994 0 + 9578 WT1 3018 TIP3 H1 HT 0.417000 1.0080 0 + 9579 WT1 3018 TIP3 H2 HT 0.417000 1.0080 0 + 9580 WT1 3019 TIP3 OH2 OT -0.834000 15.9994 0 + 9581 WT1 3019 TIP3 H1 HT 0.417000 1.0080 0 + 9582 WT1 3019 TIP3 H2 HT 0.417000 1.0080 0 + 9583 WT1 3020 TIP3 OH2 OT -0.834000 15.9994 0 + 9584 WT1 3020 TIP3 H1 HT 0.417000 1.0080 0 + 9585 WT1 3020 TIP3 H2 HT 0.417000 1.0080 0 + 9586 WT1 3021 TIP3 OH2 OT -0.834000 15.9994 0 + 9587 WT1 3021 TIP3 H1 HT 0.417000 1.0080 0 + 9588 WT1 3021 TIP3 H2 HT 0.417000 1.0080 0 + 9589 WT1 3022 TIP3 OH2 OT -0.834000 15.9994 0 + 9590 WT1 3022 TIP3 H1 HT 0.417000 1.0080 0 + 9591 WT1 3022 TIP3 H2 HT 0.417000 1.0080 0 + 9592 WT1 3023 TIP3 OH2 OT -0.834000 15.9994 0 + 9593 WT1 3023 TIP3 H1 HT 0.417000 1.0080 0 + 9594 WT1 3023 TIP3 H2 HT 0.417000 1.0080 0 + 9595 WT1 3024 TIP3 OH2 OT -0.834000 15.9994 0 + 9596 WT1 3024 TIP3 H1 HT 0.417000 1.0080 0 + 9597 WT1 3024 TIP3 H2 HT 0.417000 1.0080 0 + 9598 WT1 3025 TIP3 OH2 OT -0.834000 15.9994 0 + 9599 WT1 3025 TIP3 H1 HT 0.417000 1.0080 0 + 9600 WT1 3025 TIP3 H2 HT 0.417000 1.0080 0 + 9601 WT1 3026 TIP3 OH2 OT -0.834000 15.9994 0 + 9602 WT1 3026 TIP3 H1 HT 0.417000 1.0080 0 + 9603 WT1 3026 TIP3 H2 HT 0.417000 1.0080 0 + 9604 WT1 3027 TIP3 OH2 OT -0.834000 15.9994 0 + 9605 WT1 3027 TIP3 H1 HT 0.417000 1.0080 0 + 9606 WT1 3027 TIP3 H2 HT 0.417000 1.0080 0 + 9607 WT1 3028 TIP3 OH2 OT -0.834000 15.9994 0 + 9608 WT1 3028 TIP3 H1 HT 0.417000 1.0080 0 + 9609 WT1 3028 TIP3 H2 HT 0.417000 1.0080 0 + 9610 WT1 3029 TIP3 OH2 OT -0.834000 15.9994 0 + 9611 WT1 3029 TIP3 H1 HT 0.417000 1.0080 0 + 9612 WT1 3029 TIP3 H2 HT 0.417000 1.0080 0 + 9613 WT1 3030 TIP3 OH2 OT -0.834000 15.9994 0 + 9614 WT1 3030 TIP3 H1 HT 0.417000 1.0080 0 + 9615 WT1 3030 TIP3 H2 HT 0.417000 1.0080 0 + 9616 WT1 3032 TIP3 OH2 OT -0.834000 15.9994 0 + 9617 WT1 3032 TIP3 H1 HT 0.417000 1.0080 0 + 9618 WT1 3032 TIP3 H2 HT 0.417000 1.0080 0 + 9619 WT1 3033 TIP3 OH2 OT -0.834000 15.9994 0 + 9620 WT1 3033 TIP3 H1 HT 0.417000 1.0080 0 + 9621 WT1 3033 TIP3 H2 HT 0.417000 1.0080 0 + 9622 WT1 3034 TIP3 OH2 OT -0.834000 15.9994 0 + 9623 WT1 3034 TIP3 H1 HT 0.417000 1.0080 0 + 9624 WT1 3034 TIP3 H2 HT 0.417000 1.0080 0 + 9625 WT1 3035 TIP3 OH2 OT -0.834000 15.9994 0 + 9626 WT1 3035 TIP3 H1 HT 0.417000 1.0080 0 + 9627 WT1 3035 TIP3 H2 HT 0.417000 1.0080 0 + 9628 WT1 3037 TIP3 OH2 OT -0.834000 15.9994 0 + 9629 WT1 3037 TIP3 H1 HT 0.417000 1.0080 0 + 9630 WT1 3037 TIP3 H2 HT 0.417000 1.0080 0 + 9631 WT1 3038 TIP3 OH2 OT -0.834000 15.9994 0 + 9632 WT1 3038 TIP3 H1 HT 0.417000 1.0080 0 + 9633 WT1 3038 TIP3 H2 HT 0.417000 1.0080 0 + 9634 WT1 3039 TIP3 OH2 OT -0.834000 15.9994 0 + 9635 WT1 3039 TIP3 H1 HT 0.417000 1.0080 0 + 9636 WT1 3039 TIP3 H2 HT 0.417000 1.0080 0 + 9637 WT1 3040 TIP3 OH2 OT -0.834000 15.9994 0 + 9638 WT1 3040 TIP3 H1 HT 0.417000 1.0080 0 + 9639 WT1 3040 TIP3 H2 HT 0.417000 1.0080 0 + 9640 WT1 3041 TIP3 OH2 OT -0.834000 15.9994 0 + 9641 WT1 3041 TIP3 H1 HT 0.417000 1.0080 0 + 9642 WT1 3041 TIP3 H2 HT 0.417000 1.0080 0 + 9643 WT1 3043 TIP3 OH2 OT -0.834000 15.9994 0 + 9644 WT1 3043 TIP3 H1 HT 0.417000 1.0080 0 + 9645 WT1 3043 TIP3 H2 HT 0.417000 1.0080 0 + 9646 WT1 3044 TIP3 OH2 OT -0.834000 15.9994 0 + 9647 WT1 3044 TIP3 H1 HT 0.417000 1.0080 0 + 9648 WT1 3044 TIP3 H2 HT 0.417000 1.0080 0 + 9649 WT1 3045 TIP3 OH2 OT -0.834000 15.9994 0 + 9650 WT1 3045 TIP3 H1 HT 0.417000 1.0080 0 + 9651 WT1 3045 TIP3 H2 HT 0.417000 1.0080 0 + 9652 WT1 3046 TIP3 OH2 OT -0.834000 15.9994 0 + 9653 WT1 3046 TIP3 H1 HT 0.417000 1.0080 0 + 9654 WT1 3046 TIP3 H2 HT 0.417000 1.0080 0 + 9655 WT1 3047 TIP3 OH2 OT -0.834000 15.9994 0 + 9656 WT1 3047 TIP3 H1 HT 0.417000 1.0080 0 + 9657 WT1 3047 TIP3 H2 HT 0.417000 1.0080 0 + 9658 WT1 3048 TIP3 OH2 OT -0.834000 15.9994 0 + 9659 WT1 3048 TIP3 H1 HT 0.417000 1.0080 0 + 9660 WT1 3048 TIP3 H2 HT 0.417000 1.0080 0 + 9661 WT1 3049 TIP3 OH2 OT -0.834000 15.9994 0 + 9662 WT1 3049 TIP3 H1 HT 0.417000 1.0080 0 + 9663 WT1 3049 TIP3 H2 HT 0.417000 1.0080 0 + 9664 WT1 3050 TIP3 OH2 OT -0.834000 15.9994 0 + 9665 WT1 3050 TIP3 H1 HT 0.417000 1.0080 0 + 9666 WT1 3050 TIP3 H2 HT 0.417000 1.0080 0 + 9667 WT1 3051 TIP3 OH2 OT -0.834000 15.9994 0 + 9668 WT1 3051 TIP3 H1 HT 0.417000 1.0080 0 + 9669 WT1 3051 TIP3 H2 HT 0.417000 1.0080 0 + 9670 WT1 3052 TIP3 OH2 OT -0.834000 15.9994 0 + 9671 WT1 3052 TIP3 H1 HT 0.417000 1.0080 0 + 9672 WT1 3052 TIP3 H2 HT 0.417000 1.0080 0 + 9673 WT1 3053 TIP3 OH2 OT -0.834000 15.9994 0 + 9674 WT1 3053 TIP3 H1 HT 0.417000 1.0080 0 + 9675 WT1 3053 TIP3 H2 HT 0.417000 1.0080 0 + 9676 WT1 3054 TIP3 OH2 OT -0.834000 15.9994 0 + 9677 WT1 3054 TIP3 H1 HT 0.417000 1.0080 0 + 9678 WT1 3054 TIP3 H2 HT 0.417000 1.0080 0 + 9679 WT1 3055 TIP3 OH2 OT -0.834000 15.9994 0 + 9680 WT1 3055 TIP3 H1 HT 0.417000 1.0080 0 + 9681 WT1 3055 TIP3 H2 HT 0.417000 1.0080 0 + 9682 WT1 3056 TIP3 OH2 OT -0.834000 15.9994 0 + 9683 WT1 3056 TIP3 H1 HT 0.417000 1.0080 0 + 9684 WT1 3056 TIP3 H2 HT 0.417000 1.0080 0 + 9685 WT1 3057 TIP3 OH2 OT -0.834000 15.9994 0 + 9686 WT1 3057 TIP3 H1 HT 0.417000 1.0080 0 + 9687 WT1 3057 TIP3 H2 HT 0.417000 1.0080 0 + 9688 WT1 3059 TIP3 OH2 OT -0.834000 15.9994 0 + 9689 WT1 3059 TIP3 H1 HT 0.417000 1.0080 0 + 9690 WT1 3059 TIP3 H2 HT 0.417000 1.0080 0 + 9691 WT1 3060 TIP3 OH2 OT -0.834000 15.9994 0 + 9692 WT1 3060 TIP3 H1 HT 0.417000 1.0080 0 + 9693 WT1 3060 TIP3 H2 HT 0.417000 1.0080 0 + 9694 WT1 3061 TIP3 OH2 OT -0.834000 15.9994 0 + 9695 WT1 3061 TIP3 H1 HT 0.417000 1.0080 0 + 9696 WT1 3061 TIP3 H2 HT 0.417000 1.0080 0 + 9697 WT1 3062 TIP3 OH2 OT -0.834000 15.9994 0 + 9698 WT1 3062 TIP3 H1 HT 0.417000 1.0080 0 + 9699 WT1 3062 TIP3 H2 HT 0.417000 1.0080 0 + 9700 WT1 3063 TIP3 OH2 OT -0.834000 15.9994 0 + 9701 WT1 3063 TIP3 H1 HT 0.417000 1.0080 0 + 9702 WT1 3063 TIP3 H2 HT 0.417000 1.0080 0 + 9703 WT1 3064 TIP3 OH2 OT -0.834000 15.9994 0 + 9704 WT1 3064 TIP3 H1 HT 0.417000 1.0080 0 + 9705 WT1 3064 TIP3 H2 HT 0.417000 1.0080 0 + 9706 WT1 3065 TIP3 OH2 OT -0.834000 15.9994 0 + 9707 WT1 3065 TIP3 H1 HT 0.417000 1.0080 0 + 9708 WT1 3065 TIP3 H2 HT 0.417000 1.0080 0 + 9709 WT1 3066 TIP3 OH2 OT -0.834000 15.9994 0 + 9710 WT1 3066 TIP3 H1 HT 0.417000 1.0080 0 + 9711 WT1 3066 TIP3 H2 HT 0.417000 1.0080 0 + 9712 WT1 3067 TIP3 OH2 OT -0.834000 15.9994 0 + 9713 WT1 3067 TIP3 H1 HT 0.417000 1.0080 0 + 9714 WT1 3067 TIP3 H2 HT 0.417000 1.0080 0 + 9715 WT1 3069 TIP3 OH2 OT -0.834000 15.9994 0 + 9716 WT1 3069 TIP3 H1 HT 0.417000 1.0080 0 + 9717 WT1 3069 TIP3 H2 HT 0.417000 1.0080 0 + 9718 WT1 3070 TIP3 OH2 OT -0.834000 15.9994 0 + 9719 WT1 3070 TIP3 H1 HT 0.417000 1.0080 0 + 9720 WT1 3070 TIP3 H2 HT 0.417000 1.0080 0 + 9721 WT1 3071 TIP3 OH2 OT -0.834000 15.9994 0 + 9722 WT1 3071 TIP3 H1 HT 0.417000 1.0080 0 + 9723 WT1 3071 TIP3 H2 HT 0.417000 1.0080 0 + 9724 WT1 3072 TIP3 OH2 OT -0.834000 15.9994 0 + 9725 WT1 3072 TIP3 H1 HT 0.417000 1.0080 0 + 9726 WT1 3072 TIP3 H2 HT 0.417000 1.0080 0 + 9727 WT1 3073 TIP3 OH2 OT -0.834000 15.9994 0 + 9728 WT1 3073 TIP3 H1 HT 0.417000 1.0080 0 + 9729 WT1 3073 TIP3 H2 HT 0.417000 1.0080 0 + 9730 WT1 3074 TIP3 OH2 OT -0.834000 15.9994 0 + 9731 WT1 3074 TIP3 H1 HT 0.417000 1.0080 0 + 9732 WT1 3074 TIP3 H2 HT 0.417000 1.0080 0 + 9733 WT1 3075 TIP3 OH2 OT -0.834000 15.9994 0 + 9734 WT1 3075 TIP3 H1 HT 0.417000 1.0080 0 + 9735 WT1 3075 TIP3 H2 HT 0.417000 1.0080 0 + 9736 WT1 3076 TIP3 OH2 OT -0.834000 15.9994 0 + 9737 WT1 3076 TIP3 H1 HT 0.417000 1.0080 0 + 9738 WT1 3076 TIP3 H2 HT 0.417000 1.0080 0 + 9739 WT1 3077 TIP3 OH2 OT -0.834000 15.9994 0 + 9740 WT1 3077 TIP3 H1 HT 0.417000 1.0080 0 + 9741 WT1 3077 TIP3 H2 HT 0.417000 1.0080 0 + 9742 WT1 3078 TIP3 OH2 OT -0.834000 15.9994 0 + 9743 WT1 3078 TIP3 H1 HT 0.417000 1.0080 0 + 9744 WT1 3078 TIP3 H2 HT 0.417000 1.0080 0 + 9745 WT1 3079 TIP3 OH2 OT -0.834000 15.9994 0 + 9746 WT1 3079 TIP3 H1 HT 0.417000 1.0080 0 + 9747 WT1 3079 TIP3 H2 HT 0.417000 1.0080 0 + 9748 WT1 3080 TIP3 OH2 OT -0.834000 15.9994 0 + 9749 WT1 3080 TIP3 H1 HT 0.417000 1.0080 0 + 9750 WT1 3080 TIP3 H2 HT 0.417000 1.0080 0 + 9751 WT1 3081 TIP3 OH2 OT -0.834000 15.9994 0 + 9752 WT1 3081 TIP3 H1 HT 0.417000 1.0080 0 + 9753 WT1 3081 TIP3 H2 HT 0.417000 1.0080 0 + 9754 WT1 3082 TIP3 OH2 OT -0.834000 15.9994 0 + 9755 WT1 3082 TIP3 H1 HT 0.417000 1.0080 0 + 9756 WT1 3082 TIP3 H2 HT 0.417000 1.0080 0 + 9757 WT1 3083 TIP3 OH2 OT -0.834000 15.9994 0 + 9758 WT1 3083 TIP3 H1 HT 0.417000 1.0080 0 + 9759 WT1 3083 TIP3 H2 HT 0.417000 1.0080 0 + 9760 WT1 3084 TIP3 OH2 OT -0.834000 15.9994 0 + 9761 WT1 3084 TIP3 H1 HT 0.417000 1.0080 0 + 9762 WT1 3084 TIP3 H2 HT 0.417000 1.0080 0 + 9763 WT1 3085 TIP3 OH2 OT -0.834000 15.9994 0 + 9764 WT1 3085 TIP3 H1 HT 0.417000 1.0080 0 + 9765 WT1 3085 TIP3 H2 HT 0.417000 1.0080 0 + 9766 WT1 3086 TIP3 OH2 OT -0.834000 15.9994 0 + 9767 WT1 3086 TIP3 H1 HT 0.417000 1.0080 0 + 9768 WT1 3086 TIP3 H2 HT 0.417000 1.0080 0 + 9769 WT1 3087 TIP3 OH2 OT -0.834000 15.9994 0 + 9770 WT1 3087 TIP3 H1 HT 0.417000 1.0080 0 + 9771 WT1 3087 TIP3 H2 HT 0.417000 1.0080 0 + 9772 WT1 3088 TIP3 OH2 OT -0.834000 15.9994 0 + 9773 WT1 3088 TIP3 H1 HT 0.417000 1.0080 0 + 9774 WT1 3088 TIP3 H2 HT 0.417000 1.0080 0 + 9775 WT1 3089 TIP3 OH2 OT -0.834000 15.9994 0 + 9776 WT1 3089 TIP3 H1 HT 0.417000 1.0080 0 + 9777 WT1 3089 TIP3 H2 HT 0.417000 1.0080 0 + 9778 WT1 3090 TIP3 OH2 OT -0.834000 15.9994 0 + 9779 WT1 3090 TIP3 H1 HT 0.417000 1.0080 0 + 9780 WT1 3090 TIP3 H2 HT 0.417000 1.0080 0 + 9781 WT1 3091 TIP3 OH2 OT -0.834000 15.9994 0 + 9782 WT1 3091 TIP3 H1 HT 0.417000 1.0080 0 + 9783 WT1 3091 TIP3 H2 HT 0.417000 1.0080 0 + 9784 WT1 3092 TIP3 OH2 OT -0.834000 15.9994 0 + 9785 WT1 3092 TIP3 H1 HT 0.417000 1.0080 0 + 9786 WT1 3092 TIP3 H2 HT 0.417000 1.0080 0 + 9787 WT1 3094 TIP3 OH2 OT -0.834000 15.9994 0 + 9788 WT1 3094 TIP3 H1 HT 0.417000 1.0080 0 + 9789 WT1 3094 TIP3 H2 HT 0.417000 1.0080 0 + 9790 WT1 3095 TIP3 OH2 OT -0.834000 15.9994 0 + 9791 WT1 3095 TIP3 H1 HT 0.417000 1.0080 0 + 9792 WT1 3095 TIP3 H2 HT 0.417000 1.0080 0 + 9793 WT1 3096 TIP3 OH2 OT -0.834000 15.9994 0 + 9794 WT1 3096 TIP3 H1 HT 0.417000 1.0080 0 + 9795 WT1 3096 TIP3 H2 HT 0.417000 1.0080 0 + 9796 WT1 3097 TIP3 OH2 OT -0.834000 15.9994 0 + 9797 WT1 3097 TIP3 H1 HT 0.417000 1.0080 0 + 9798 WT1 3097 TIP3 H2 HT 0.417000 1.0080 0 + 9799 WT1 3098 TIP3 OH2 OT -0.834000 15.9994 0 + 9800 WT1 3098 TIP3 H1 HT 0.417000 1.0080 0 + 9801 WT1 3098 TIP3 H2 HT 0.417000 1.0080 0 + 9802 WT1 3100 TIP3 OH2 OT -0.834000 15.9994 0 + 9803 WT1 3100 TIP3 H1 HT 0.417000 1.0080 0 + 9804 WT1 3100 TIP3 H2 HT 0.417000 1.0080 0 + 9805 WT1 3102 TIP3 OH2 OT -0.834000 15.9994 0 + 9806 WT1 3102 TIP3 H1 HT 0.417000 1.0080 0 + 9807 WT1 3102 TIP3 H2 HT 0.417000 1.0080 0 + 9808 WT1 3103 TIP3 OH2 OT -0.834000 15.9994 0 + 9809 WT1 3103 TIP3 H1 HT 0.417000 1.0080 0 + 9810 WT1 3103 TIP3 H2 HT 0.417000 1.0080 0 + 9811 WT1 3104 TIP3 OH2 OT -0.834000 15.9994 0 + 9812 WT1 3104 TIP3 H1 HT 0.417000 1.0080 0 + 9813 WT1 3104 TIP3 H2 HT 0.417000 1.0080 0 + 9814 WT1 3105 TIP3 OH2 OT -0.834000 15.9994 0 + 9815 WT1 3105 TIP3 H1 HT 0.417000 1.0080 0 + 9816 WT1 3105 TIP3 H2 HT 0.417000 1.0080 0 + 9817 WT1 3106 TIP3 OH2 OT -0.834000 15.9994 0 + 9818 WT1 3106 TIP3 H1 HT 0.417000 1.0080 0 + 9819 WT1 3106 TIP3 H2 HT 0.417000 1.0080 0 + 9820 WT1 3107 TIP3 OH2 OT -0.834000 15.9994 0 + 9821 WT1 3107 TIP3 H1 HT 0.417000 1.0080 0 + 9822 WT1 3107 TIP3 H2 HT 0.417000 1.0080 0 + 9823 WT1 3108 TIP3 OH2 OT -0.834000 15.9994 0 + 9824 WT1 3108 TIP3 H1 HT 0.417000 1.0080 0 + 9825 WT1 3108 TIP3 H2 HT 0.417000 1.0080 0 + 9826 WT1 3109 TIP3 OH2 OT -0.834000 15.9994 0 + 9827 WT1 3109 TIP3 H1 HT 0.417000 1.0080 0 + 9828 WT1 3109 TIP3 H2 HT 0.417000 1.0080 0 + 9829 WT1 3110 TIP3 OH2 OT -0.834000 15.9994 0 + 9830 WT1 3110 TIP3 H1 HT 0.417000 1.0080 0 + 9831 WT1 3110 TIP3 H2 HT 0.417000 1.0080 0 + 9832 WT1 3111 TIP3 OH2 OT -0.834000 15.9994 0 + 9833 WT1 3111 TIP3 H1 HT 0.417000 1.0080 0 + 9834 WT1 3111 TIP3 H2 HT 0.417000 1.0080 0 + 9835 WT1 3112 TIP3 OH2 OT -0.834000 15.9994 0 + 9836 WT1 3112 TIP3 H1 HT 0.417000 1.0080 0 + 9837 WT1 3112 TIP3 H2 HT 0.417000 1.0080 0 + 9838 WT1 3113 TIP3 OH2 OT -0.834000 15.9994 0 + 9839 WT1 3113 TIP3 H1 HT 0.417000 1.0080 0 + 9840 WT1 3113 TIP3 H2 HT 0.417000 1.0080 0 + 9841 WT1 3114 TIP3 OH2 OT -0.834000 15.9994 0 + 9842 WT1 3114 TIP3 H1 HT 0.417000 1.0080 0 + 9843 WT1 3114 TIP3 H2 HT 0.417000 1.0080 0 + 9844 WT1 3115 TIP3 OH2 OT -0.834000 15.9994 0 + 9845 WT1 3115 TIP3 H1 HT 0.417000 1.0080 0 + 9846 WT1 3115 TIP3 H2 HT 0.417000 1.0080 0 + 9847 WT1 3116 TIP3 OH2 OT -0.834000 15.9994 0 + 9848 WT1 3116 TIP3 H1 HT 0.417000 1.0080 0 + 9849 WT1 3116 TIP3 H2 HT 0.417000 1.0080 0 + 9850 WT1 3118 TIP3 OH2 OT -0.834000 15.9994 0 + 9851 WT1 3118 TIP3 H1 HT 0.417000 1.0080 0 + 9852 WT1 3118 TIP3 H2 HT 0.417000 1.0080 0 + 9853 WT1 3120 TIP3 OH2 OT -0.834000 15.9994 0 + 9854 WT1 3120 TIP3 H1 HT 0.417000 1.0080 0 + 9855 WT1 3120 TIP3 H2 HT 0.417000 1.0080 0 + 9856 WT1 3121 TIP3 OH2 OT -0.834000 15.9994 0 + 9857 WT1 3121 TIP3 H1 HT 0.417000 1.0080 0 + 9858 WT1 3121 TIP3 H2 HT 0.417000 1.0080 0 + 9859 WT1 3122 TIP3 OH2 OT -0.834000 15.9994 0 + 9860 WT1 3122 TIP3 H1 HT 0.417000 1.0080 0 + 9861 WT1 3122 TIP3 H2 HT 0.417000 1.0080 0 + 9862 WT1 3123 TIP3 OH2 OT -0.834000 15.9994 0 + 9863 WT1 3123 TIP3 H1 HT 0.417000 1.0080 0 + 9864 WT1 3123 TIP3 H2 HT 0.417000 1.0080 0 + 9865 WT1 3124 TIP3 OH2 OT -0.834000 15.9994 0 + 9866 WT1 3124 TIP3 H1 HT 0.417000 1.0080 0 + 9867 WT1 3124 TIP3 H2 HT 0.417000 1.0080 0 + 9868 WT1 3126 TIP3 OH2 OT -0.834000 15.9994 0 + 9869 WT1 3126 TIP3 H1 HT 0.417000 1.0080 0 + 9870 WT1 3126 TIP3 H2 HT 0.417000 1.0080 0 + 9871 WT1 3127 TIP3 OH2 OT -0.834000 15.9994 0 + 9872 WT1 3127 TIP3 H1 HT 0.417000 1.0080 0 + 9873 WT1 3127 TIP3 H2 HT 0.417000 1.0080 0 + 9874 WT1 3128 TIP3 OH2 OT -0.834000 15.9994 0 + 9875 WT1 3128 TIP3 H1 HT 0.417000 1.0080 0 + 9876 WT1 3128 TIP3 H2 HT 0.417000 1.0080 0 + 9877 WT1 3129 TIP3 OH2 OT -0.834000 15.9994 0 + 9878 WT1 3129 TIP3 H1 HT 0.417000 1.0080 0 + 9879 WT1 3129 TIP3 H2 HT 0.417000 1.0080 0 + 9880 WT1 3130 TIP3 OH2 OT -0.834000 15.9994 0 + 9881 WT1 3130 TIP3 H1 HT 0.417000 1.0080 0 + 9882 WT1 3130 TIP3 H2 HT 0.417000 1.0080 0 + 9883 WT1 3131 TIP3 OH2 OT -0.834000 15.9994 0 + 9884 WT1 3131 TIP3 H1 HT 0.417000 1.0080 0 + 9885 WT1 3131 TIP3 H2 HT 0.417000 1.0080 0 + 9886 WT1 3134 TIP3 OH2 OT -0.834000 15.9994 0 + 9887 WT1 3134 TIP3 H1 HT 0.417000 1.0080 0 + 9888 WT1 3134 TIP3 H2 HT 0.417000 1.0080 0 + 9889 WT1 3136 TIP3 OH2 OT -0.834000 15.9994 0 + 9890 WT1 3136 TIP3 H1 HT 0.417000 1.0080 0 + 9891 WT1 3136 TIP3 H2 HT 0.417000 1.0080 0 + 9892 WT1 3137 TIP3 OH2 OT -0.834000 15.9994 0 + 9893 WT1 3137 TIP3 H1 HT 0.417000 1.0080 0 + 9894 WT1 3137 TIP3 H2 HT 0.417000 1.0080 0 + 9895 WT1 3138 TIP3 OH2 OT -0.834000 15.9994 0 + 9896 WT1 3138 TIP3 H1 HT 0.417000 1.0080 0 + 9897 WT1 3138 TIP3 H2 HT 0.417000 1.0080 0 + 9898 WT1 3139 TIP3 OH2 OT -0.834000 15.9994 0 + 9899 WT1 3139 TIP3 H1 HT 0.417000 1.0080 0 + 9900 WT1 3139 TIP3 H2 HT 0.417000 1.0080 0 + 9901 WT1 3140 TIP3 OH2 OT -0.834000 15.9994 0 + 9902 WT1 3140 TIP3 H1 HT 0.417000 1.0080 0 + 9903 WT1 3140 TIP3 H2 HT 0.417000 1.0080 0 + 9904 WT1 3142 TIP3 OH2 OT -0.834000 15.9994 0 + 9905 WT1 3142 TIP3 H1 HT 0.417000 1.0080 0 + 9906 WT1 3142 TIP3 H2 HT 0.417000 1.0080 0 + 9907 WT1 3143 TIP3 OH2 OT -0.834000 15.9994 0 + 9908 WT1 3143 TIP3 H1 HT 0.417000 1.0080 0 + 9909 WT1 3143 TIP3 H2 HT 0.417000 1.0080 0 + 9910 WT1 3144 TIP3 OH2 OT -0.834000 15.9994 0 + 9911 WT1 3144 TIP3 H1 HT 0.417000 1.0080 0 + 9912 WT1 3144 TIP3 H2 HT 0.417000 1.0080 0 + 9913 WT1 3145 TIP3 OH2 OT -0.834000 15.9994 0 + 9914 WT1 3145 TIP3 H1 HT 0.417000 1.0080 0 + 9915 WT1 3145 TIP3 H2 HT 0.417000 1.0080 0 + 9916 WT1 3146 TIP3 OH2 OT -0.834000 15.9994 0 + 9917 WT1 3146 TIP3 H1 HT 0.417000 1.0080 0 + 9918 WT1 3146 TIP3 H2 HT 0.417000 1.0080 0 + 9919 WT1 3147 TIP3 OH2 OT -0.834000 15.9994 0 + 9920 WT1 3147 TIP3 H1 HT 0.417000 1.0080 0 + 9921 WT1 3147 TIP3 H2 HT 0.417000 1.0080 0 + 9922 WT1 3148 TIP3 OH2 OT -0.834000 15.9994 0 + 9923 WT1 3148 TIP3 H1 HT 0.417000 1.0080 0 + 9924 WT1 3148 TIP3 H2 HT 0.417000 1.0080 0 + 9925 WT1 3149 TIP3 OH2 OT -0.834000 15.9994 0 + 9926 WT1 3149 TIP3 H1 HT 0.417000 1.0080 0 + 9927 WT1 3149 TIP3 H2 HT 0.417000 1.0080 0 + 9928 WT1 3150 TIP3 OH2 OT -0.834000 15.9994 0 + 9929 WT1 3150 TIP3 H1 HT 0.417000 1.0080 0 + 9930 WT1 3150 TIP3 H2 HT 0.417000 1.0080 0 + 9931 WT1 3152 TIP3 OH2 OT -0.834000 15.9994 0 + 9932 WT1 3152 TIP3 H1 HT 0.417000 1.0080 0 + 9933 WT1 3152 TIP3 H2 HT 0.417000 1.0080 0 + 9934 WT1 3153 TIP3 OH2 OT -0.834000 15.9994 0 + 9935 WT1 3153 TIP3 H1 HT 0.417000 1.0080 0 + 9936 WT1 3153 TIP3 H2 HT 0.417000 1.0080 0 + 9937 WT1 3154 TIP3 OH2 OT -0.834000 15.9994 0 + 9938 WT1 3154 TIP3 H1 HT 0.417000 1.0080 0 + 9939 WT1 3154 TIP3 H2 HT 0.417000 1.0080 0 + 9940 WT1 3158 TIP3 OH2 OT -0.834000 15.9994 0 + 9941 WT1 3158 TIP3 H1 HT 0.417000 1.0080 0 + 9942 WT1 3158 TIP3 H2 HT 0.417000 1.0080 0 + 9943 WT1 3159 TIP3 OH2 OT -0.834000 15.9994 0 + 9944 WT1 3159 TIP3 H1 HT 0.417000 1.0080 0 + 9945 WT1 3159 TIP3 H2 HT 0.417000 1.0080 0 + 9946 WT1 3161 TIP3 OH2 OT -0.834000 15.9994 0 + 9947 WT1 3161 TIP3 H1 HT 0.417000 1.0080 0 + 9948 WT1 3161 TIP3 H2 HT 0.417000 1.0080 0 + 9949 WT1 3163 TIP3 OH2 OT -0.834000 15.9994 0 + 9950 WT1 3163 TIP3 H1 HT 0.417000 1.0080 0 + 9951 WT1 3163 TIP3 H2 HT 0.417000 1.0080 0 + 9952 WT1 3164 TIP3 OH2 OT -0.834000 15.9994 0 + 9953 WT1 3164 TIP3 H1 HT 0.417000 1.0080 0 + 9954 WT1 3164 TIP3 H2 HT 0.417000 1.0080 0 + 9955 WT1 3166 TIP3 OH2 OT -0.834000 15.9994 0 + 9956 WT1 3166 TIP3 H1 HT 0.417000 1.0080 0 + 9957 WT1 3166 TIP3 H2 HT 0.417000 1.0080 0 + 9958 WT1 3167 TIP3 OH2 OT -0.834000 15.9994 0 + 9959 WT1 3167 TIP3 H1 HT 0.417000 1.0080 0 + 9960 WT1 3167 TIP3 H2 HT 0.417000 1.0080 0 + 9961 WT1 3168 TIP3 OH2 OT -0.834000 15.9994 0 + 9962 WT1 3168 TIP3 H1 HT 0.417000 1.0080 0 + 9963 WT1 3168 TIP3 H2 HT 0.417000 1.0080 0 + 9964 WT1 3169 TIP3 OH2 OT -0.834000 15.9994 0 + 9965 WT1 3169 TIP3 H1 HT 0.417000 1.0080 0 + 9966 WT1 3169 TIP3 H2 HT 0.417000 1.0080 0 + 9967 WT1 3170 TIP3 OH2 OT -0.834000 15.9994 0 + 9968 WT1 3170 TIP3 H1 HT 0.417000 1.0080 0 + 9969 WT1 3170 TIP3 H2 HT 0.417000 1.0080 0 + 9970 WT1 3171 TIP3 OH2 OT -0.834000 15.9994 0 + 9971 WT1 3171 TIP3 H1 HT 0.417000 1.0080 0 + 9972 WT1 3171 TIP3 H2 HT 0.417000 1.0080 0 + 9973 WT1 3172 TIP3 OH2 OT -0.834000 15.9994 0 + 9974 WT1 3172 TIP3 H1 HT 0.417000 1.0080 0 + 9975 WT1 3172 TIP3 H2 HT 0.417000 1.0080 0 + 9976 WT1 3173 TIP3 OH2 OT -0.834000 15.9994 0 + 9977 WT1 3173 TIP3 H1 HT 0.417000 1.0080 0 + 9978 WT1 3173 TIP3 H2 HT 0.417000 1.0080 0 + 9979 WT1 3174 TIP3 OH2 OT -0.834000 15.9994 0 + 9980 WT1 3174 TIP3 H1 HT 0.417000 1.0080 0 + 9981 WT1 3174 TIP3 H2 HT 0.417000 1.0080 0 + 9982 WT1 3176 TIP3 OH2 OT -0.834000 15.9994 0 + 9983 WT1 3176 TIP3 H1 HT 0.417000 1.0080 0 + 9984 WT1 3176 TIP3 H2 HT 0.417000 1.0080 0 + 9985 WT1 3177 TIP3 OH2 OT -0.834000 15.9994 0 + 9986 WT1 3177 TIP3 H1 HT 0.417000 1.0080 0 + 9987 WT1 3177 TIP3 H2 HT 0.417000 1.0080 0 + 9988 WT1 3179 TIP3 OH2 OT -0.834000 15.9994 0 + 9989 WT1 3179 TIP3 H1 HT 0.417000 1.0080 0 + 9990 WT1 3179 TIP3 H2 HT 0.417000 1.0080 0 + 9991 WT1 3180 TIP3 OH2 OT -0.834000 15.9994 0 + 9992 WT1 3180 TIP3 H1 HT 0.417000 1.0080 0 + 9993 WT1 3180 TIP3 H2 HT 0.417000 1.0080 0 + 9994 WT1 3181 TIP3 OH2 OT -0.834000 15.9994 0 + 9995 WT1 3181 TIP3 H1 HT 0.417000 1.0080 0 + 9996 WT1 3181 TIP3 H2 HT 0.417000 1.0080 0 + 9997 WT1 3183 TIP3 OH2 OT -0.834000 15.9994 0 + 9998 WT1 3183 TIP3 H1 HT 0.417000 1.0080 0 + 9999 WT1 3183 TIP3 H2 HT 0.417000 1.0080 0 + 10000 WT1 3184 TIP3 OH2 OT -0.834000 15.9994 0 + 10001 WT1 3184 TIP3 H1 HT 0.417000 1.0080 0 + 10002 WT1 3184 TIP3 H2 HT 0.417000 1.0080 0 + 10003 WT1 3185 TIP3 OH2 OT -0.834000 15.9994 0 + 10004 WT1 3185 TIP3 H1 HT 0.417000 1.0080 0 + 10005 WT1 3185 TIP3 H2 HT 0.417000 1.0080 0 + 10006 WT1 3186 TIP3 OH2 OT -0.834000 15.9994 0 + 10007 WT1 3186 TIP3 H1 HT 0.417000 1.0080 0 + 10008 WT1 3186 TIP3 H2 HT 0.417000 1.0080 0 + 10009 WT1 3187 TIP3 OH2 OT -0.834000 15.9994 0 + 10010 WT1 3187 TIP3 H1 HT 0.417000 1.0080 0 + 10011 WT1 3187 TIP3 H2 HT 0.417000 1.0080 0 + 10012 WT1 3188 TIP3 OH2 OT -0.834000 15.9994 0 + 10013 WT1 3188 TIP3 H1 HT 0.417000 1.0080 0 + 10014 WT1 3188 TIP3 H2 HT 0.417000 1.0080 0 + 10015 WT1 3189 TIP3 OH2 OT -0.834000 15.9994 0 + 10016 WT1 3189 TIP3 H1 HT 0.417000 1.0080 0 + 10017 WT1 3189 TIP3 H2 HT 0.417000 1.0080 0 + 10018 WT1 3190 TIP3 OH2 OT -0.834000 15.9994 0 + 10019 WT1 3190 TIP3 H1 HT 0.417000 1.0080 0 + 10020 WT1 3190 TIP3 H2 HT 0.417000 1.0080 0 + 10021 WT1 3191 TIP3 OH2 OT -0.834000 15.9994 0 + 10022 WT1 3191 TIP3 H1 HT 0.417000 1.0080 0 + 10023 WT1 3191 TIP3 H2 HT 0.417000 1.0080 0 + 10024 WT1 3192 TIP3 OH2 OT -0.834000 15.9994 0 + 10025 WT1 3192 TIP3 H1 HT 0.417000 1.0080 0 + 10026 WT1 3192 TIP3 H2 HT 0.417000 1.0080 0 + 10027 WT1 3193 TIP3 OH2 OT -0.834000 15.9994 0 + 10028 WT1 3193 TIP3 H1 HT 0.417000 1.0080 0 + 10029 WT1 3193 TIP3 H2 HT 0.417000 1.0080 0 + 10030 WT1 3194 TIP3 OH2 OT -0.834000 15.9994 0 + 10031 WT1 3194 TIP3 H1 HT 0.417000 1.0080 0 + 10032 WT1 3194 TIP3 H2 HT 0.417000 1.0080 0 + 10033 WT1 3195 TIP3 OH2 OT -0.834000 15.9994 0 + 10034 WT1 3195 TIP3 H1 HT 0.417000 1.0080 0 + 10035 WT1 3195 TIP3 H2 HT 0.417000 1.0080 0 + 10036 WT1 3196 TIP3 OH2 OT -0.834000 15.9994 0 + 10037 WT1 3196 TIP3 H1 HT 0.417000 1.0080 0 + 10038 WT1 3196 TIP3 H2 HT 0.417000 1.0080 0 + 10039 WT1 3197 TIP3 OH2 OT -0.834000 15.9994 0 + 10040 WT1 3197 TIP3 H1 HT 0.417000 1.0080 0 + 10041 WT1 3197 TIP3 H2 HT 0.417000 1.0080 0 + 10042 WT1 3198 TIP3 OH2 OT -0.834000 15.9994 0 + 10043 WT1 3198 TIP3 H1 HT 0.417000 1.0080 0 + 10044 WT1 3198 TIP3 H2 HT 0.417000 1.0080 0 + 10045 WT1 3200 TIP3 OH2 OT -0.834000 15.9994 0 + 10046 WT1 3200 TIP3 H1 HT 0.417000 1.0080 0 + 10047 WT1 3200 TIP3 H2 HT 0.417000 1.0080 0 + 10048 WT1 3207 TIP3 OH2 OT -0.834000 15.9994 0 + 10049 WT1 3207 TIP3 H1 HT 0.417000 1.0080 0 + 10050 WT1 3207 TIP3 H2 HT 0.417000 1.0080 0 + 10051 WT1 3209 TIP3 OH2 OT -0.834000 15.9994 0 + 10052 WT1 3209 TIP3 H1 HT 0.417000 1.0080 0 + 10053 WT1 3209 TIP3 H2 HT 0.417000 1.0080 0 + 10054 WT1 3210 TIP3 OH2 OT -0.834000 15.9994 0 + 10055 WT1 3210 TIP3 H1 HT 0.417000 1.0080 0 + 10056 WT1 3210 TIP3 H2 HT 0.417000 1.0080 0 + 10057 WT1 3211 TIP3 OH2 OT -0.834000 15.9994 0 + 10058 WT1 3211 TIP3 H1 HT 0.417000 1.0080 0 + 10059 WT1 3211 TIP3 H2 HT 0.417000 1.0080 0 + 10060 WT1 3212 TIP3 OH2 OT -0.834000 15.9994 0 + 10061 WT1 3212 TIP3 H1 HT 0.417000 1.0080 0 + 10062 WT1 3212 TIP3 H2 HT 0.417000 1.0080 0 + 10063 WT1 3213 TIP3 OH2 OT -0.834000 15.9994 0 + 10064 WT1 3213 TIP3 H1 HT 0.417000 1.0080 0 + 10065 WT1 3213 TIP3 H2 HT 0.417000 1.0080 0 + 10066 WT1 3214 TIP3 OH2 OT -0.834000 15.9994 0 + 10067 WT1 3214 TIP3 H1 HT 0.417000 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10089 WT1 3223 TIP3 H2 HT 0.417000 1.0080 0 + 10090 WT1 3225 TIP3 OH2 OT -0.834000 15.9994 0 + 10091 WT1 3225 TIP3 H1 HT 0.417000 1.0080 0 + 10092 WT1 3225 TIP3 H2 HT 0.417000 1.0080 0 + 10093 WT1 3226 TIP3 OH2 OT -0.834000 15.9994 0 + 10094 WT1 3226 TIP3 H1 HT 0.417000 1.0080 0 + 10095 WT1 3226 TIP3 H2 HT 0.417000 1.0080 0 + 10096 WT1 3227 TIP3 OH2 OT -0.834000 15.9994 0 + 10097 WT1 3227 TIP3 H1 HT 0.417000 1.0080 0 + 10098 WT1 3227 TIP3 H2 HT 0.417000 1.0080 0 + 10099 WT1 3228 TIP3 OH2 OT -0.834000 15.9994 0 + 10100 WT1 3228 TIP3 H1 HT 0.417000 1.0080 0 + 10101 WT1 3228 TIP3 H2 HT 0.417000 1.0080 0 + 10102 WT1 3230 TIP3 OH2 OT -0.834000 15.9994 0 + 10103 WT1 3230 TIP3 H1 HT 0.417000 1.0080 0 + 10104 WT1 3230 TIP3 H2 HT 0.417000 1.0080 0 + 10105 WT1 3231 TIP3 OH2 OT -0.834000 15.9994 0 + 10106 WT1 3231 TIP3 H1 HT 0.417000 1.0080 0 + 10107 WT1 3231 TIP3 H2 HT 0.417000 1.0080 0 + 10108 WT1 3232 TIP3 OH2 OT -0.834000 15.9994 0 + 10109 WT1 3232 TIP3 H1 HT 0.417000 1.0080 0 + 10110 WT1 3232 TIP3 H2 HT 0.417000 1.0080 0 + 10111 WT1 3233 TIP3 OH2 OT -0.834000 15.9994 0 + 10112 WT1 3233 TIP3 H1 HT 0.417000 1.0080 0 + 10113 WT1 3233 TIP3 H2 HT 0.417000 1.0080 0 + 10114 WT1 3234 TIP3 OH2 OT -0.834000 15.9994 0 + 10115 WT1 3234 TIP3 H1 HT 0.417000 1.0080 0 + 10116 WT1 3234 TIP3 H2 HT 0.417000 1.0080 0 + 10117 WT1 3235 TIP3 OH2 OT -0.834000 15.9994 0 + 10118 WT1 3235 TIP3 H1 HT 0.417000 1.0080 0 + 10119 WT1 3235 TIP3 H2 HT 0.417000 1.0080 0 + 10120 WT1 3236 TIP3 OH2 OT -0.834000 15.9994 0 + 10121 WT1 3236 TIP3 H1 HT 0.417000 1.0080 0 + 10122 WT1 3236 TIP3 H2 HT 0.417000 1.0080 0 + 10123 WT1 3237 TIP3 OH2 OT -0.834000 15.9994 0 + 10124 WT1 3237 TIP3 H1 HT 0.417000 1.0080 0 + 10125 WT1 3237 TIP3 H2 HT 0.417000 1.0080 0 + 10126 WT1 3241 TIP3 OH2 OT -0.834000 15.9994 0 + 10127 WT1 3241 TIP3 H1 HT 0.417000 1.0080 0 + 10128 WT1 3241 TIP3 H2 HT 0.417000 1.0080 0 + 10129 WT1 3242 TIP3 OH2 OT -0.834000 15.9994 0 + 10130 WT1 3242 TIP3 H1 HT 0.417000 1.0080 0 + 10131 WT1 3242 TIP3 H2 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10174 WT1 3258 TIP3 OH2 OT -0.834000 15.9994 0 + 10175 WT1 3258 TIP3 H1 HT 0.417000 1.0080 0 + 10176 WT1 3258 TIP3 H2 HT 0.417000 1.0080 0 + 10177 WT1 3259 TIP3 OH2 OT -0.834000 15.9994 0 + 10178 WT1 3259 TIP3 H1 HT 0.417000 1.0080 0 + 10179 WT1 3259 TIP3 H2 HT 0.417000 1.0080 0 + 10180 WT1 3260 TIP3 OH2 OT -0.834000 15.9994 0 + 10181 WT1 3260 TIP3 H1 HT 0.417000 1.0080 0 + 10182 WT1 3260 TIP3 H2 HT 0.417000 1.0080 0 + 10183 WT1 3262 TIP3 OH2 OT -0.834000 15.9994 0 + 10184 WT1 3262 TIP3 H1 HT 0.417000 1.0080 0 + 10185 WT1 3262 TIP3 H2 HT 0.417000 1.0080 0 + 10186 WT1 3263 TIP3 OH2 OT -0.834000 15.9994 0 + 10187 WT1 3263 TIP3 H1 HT 0.417000 1.0080 0 + 10188 WT1 3263 TIP3 H2 HT 0.417000 1.0080 0 + 10189 WT1 3264 TIP3 OH2 OT -0.834000 15.9994 0 + 10190 WT1 3264 TIP3 H1 HT 0.417000 1.0080 0 + 10191 WT1 3264 TIP3 H2 HT 0.417000 1.0080 0 + 10192 WT1 3268 TIP3 OH2 OT -0.834000 15.9994 0 + 10193 WT1 3268 TIP3 H1 HT 0.417000 1.0080 0 + 10194 WT1 3268 TIP3 H2 HT 0.417000 1.0080 0 + 10195 WT1 3269 TIP3 OH2 OT -0.834000 15.9994 0 + 10196 WT1 3269 TIP3 H1 HT 0.417000 1.0080 0 + 10197 WT1 3269 TIP3 H2 HT 0.417000 1.0080 0 + 10198 WT1 3270 TIP3 OH2 OT -0.834000 15.9994 0 + 10199 WT1 3270 TIP3 H1 HT 0.417000 1.0080 0 + 10200 WT1 3270 TIP3 H2 HT 0.417000 1.0080 0 + 10201 WT1 3271 TIP3 OH2 OT -0.834000 15.9994 0 + 10202 WT1 3271 TIP3 H1 HT 0.417000 1.0080 0 + 10203 WT1 3271 TIP3 H2 HT 0.417000 1.0080 0 + 10204 WT1 3272 TIP3 OH2 OT -0.834000 15.9994 0 + 10205 WT1 3272 TIP3 H1 HT 0.417000 1.0080 0 + 10206 WT1 3272 TIP3 H2 HT 0.417000 1.0080 0 + 10207 WT1 3273 TIP3 OH2 OT -0.834000 15.9994 0 + 10208 WT1 3273 TIP3 H1 HT 0.417000 1.0080 0 + 10209 WT1 3273 TIP3 H2 HT 0.417000 1.0080 0 + 10210 WT1 3274 TIP3 OH2 OT -0.834000 15.9994 0 + 10211 WT1 3274 TIP3 H1 HT 0.417000 1.0080 0 + 10212 WT1 3274 TIP3 H2 HT 0.417000 1.0080 0 + 10213 WT1 3276 TIP3 OH2 OT -0.834000 15.9994 0 + 10214 WT1 3276 TIP3 H1 HT 0.417000 1.0080 0 + 10215 WT1 3276 TIP3 H2 HT 0.417000 1.0080 0 + 10216 WT1 3277 TIP3 OH2 OT -0.834000 15.9994 0 + 10217 WT1 3277 TIP3 H1 HT 0.417000 1.0080 0 + 10218 WT1 3277 TIP3 H2 HT 0.417000 1.0080 0 + 10219 WT1 3278 TIP3 OH2 OT -0.834000 15.9994 0 + 10220 WT1 3278 TIP3 H1 HT 0.417000 1.0080 0 + 10221 WT1 3278 TIP3 H2 HT 0.417000 1.0080 0 + 10222 WT1 3279 TIP3 OH2 OT -0.834000 15.9994 0 + 10223 WT1 3279 TIP3 H1 HT 0.417000 1.0080 0 + 10224 WT1 3279 TIP3 H2 HT 0.417000 1.0080 0 + 10225 WT1 3280 TIP3 OH2 OT -0.834000 15.9994 0 + 10226 WT1 3280 TIP3 H1 HT 0.417000 1.0080 0 + 10227 WT1 3280 TIP3 H2 HT 0.417000 1.0080 0 + 10228 WT1 3282 TIP3 OH2 OT -0.834000 15.9994 0 + 10229 WT1 3282 TIP3 H1 HT 0.417000 1.0080 0 + 10230 WT1 3282 TIP3 H2 HT 0.417000 1.0080 0 + 10231 WT1 3283 TIP3 OH2 OT -0.834000 15.9994 0 + 10232 WT1 3283 TIP3 H1 HT 0.417000 1.0080 0 + 10233 WT1 3283 TIP3 H2 HT 0.417000 1.0080 0 + 10234 WT1 3287 TIP3 OH2 OT -0.834000 15.9994 0 + 10235 WT1 3287 TIP3 H1 HT 0.417000 1.0080 0 + 10236 WT1 3287 TIP3 H2 HT 0.417000 1.0080 0 + 10237 WT1 3289 TIP3 OH2 OT -0.834000 15.9994 0 + 10238 WT1 3289 TIP3 H1 HT 0.417000 1.0080 0 + 10239 WT1 3289 TIP3 H2 HT 0.417000 1.0080 0 + 10240 WT1 3290 TIP3 OH2 OT -0.834000 15.9994 0 + 10241 WT1 3290 TIP3 H1 HT 0.417000 1.0080 0 + 10242 WT1 3290 TIP3 H2 HT 0.417000 1.0080 0 + 10243 WT1 3291 TIP3 OH2 OT -0.834000 15.9994 0 + 10244 WT1 3291 TIP3 H1 HT 0.417000 1.0080 0 + 10245 WT1 3291 TIP3 H2 HT 0.417000 1.0080 0 + 10246 WT1 3292 TIP3 OH2 OT -0.834000 15.9994 0 + 10247 WT1 3292 TIP3 H1 HT 0.417000 1.0080 0 + 10248 WT1 3292 TIP3 H2 HT 0.417000 1.0080 0 + 10249 WT1 3293 TIP3 OH2 OT -0.834000 15.9994 0 + 10250 WT1 3293 TIP3 H1 HT 0.417000 1.0080 0 + 10251 WT1 3293 TIP3 H2 HT 0.417000 1.0080 0 + 10252 WT1 3294 TIP3 OH2 OT -0.834000 15.9994 0 + 10253 WT1 3294 TIP3 H1 HT 0.417000 1.0080 0 + 10254 WT1 3294 TIP3 H2 HT 0.417000 1.0080 0 + 10255 WT1 3295 TIP3 OH2 OT -0.834000 15.9994 0 + 10256 WT1 3295 TIP3 H1 HT 0.417000 1.0080 0 + 10257 WT1 3295 TIP3 H2 HT 0.417000 1.0080 0 + 10258 WT1 3296 TIP3 OH2 OT -0.834000 15.9994 0 + 10259 WT1 3296 TIP3 H1 HT 0.417000 1.0080 0 + 10260 WT1 3296 TIP3 H2 HT 0.417000 1.0080 0 + 10261 WT1 3297 TIP3 OH2 OT -0.834000 15.9994 0 + 10262 WT1 3297 TIP3 H1 HT 0.417000 1.0080 0 + 10263 WT1 3297 TIP3 H2 HT 0.417000 1.0080 0 + 10264 WT1 3298 TIP3 OH2 OT -0.834000 15.9994 0 + 10265 WT1 3298 TIP3 H1 HT 0.417000 1.0080 0 + 10266 WT1 3298 TIP3 H2 HT 0.417000 1.0080 0 + 10267 WT1 3299 TIP3 OH2 OT -0.834000 15.9994 0 + 10268 WT1 3299 TIP3 H1 HT 0.417000 1.0080 0 + 10269 WT1 3299 TIP3 H2 HT 0.417000 1.0080 0 + 10270 WT1 3300 TIP3 OH2 OT -0.834000 15.9994 0 + 10271 WT1 3300 TIP3 H1 HT 0.417000 1.0080 0 + 10272 WT1 3300 TIP3 H2 HT 0.417000 1.0080 0 + 10273 WT1 3301 TIP3 OH2 OT -0.834000 15.9994 0 + 10274 WT1 3301 TIP3 H1 HT 0.417000 1.0080 0 + 10275 WT1 3301 TIP3 H2 HT 0.417000 1.0080 0 + 10276 WT1 3302 TIP3 OH2 OT -0.834000 15.9994 0 + 10277 WT1 3302 TIP3 H1 HT 0.417000 1.0080 0 + 10278 WT1 3302 TIP3 H2 HT 0.417000 1.0080 0 + 10279 WT1 3303 TIP3 OH2 OT -0.834000 15.9994 0 + 10280 WT1 3303 TIP3 H1 HT 0.417000 1.0080 0 + 10281 WT1 3303 TIP3 H2 HT 0.417000 1.0080 0 + 10282 WT1 3304 TIP3 OH2 OT -0.834000 15.9994 0 + 10283 WT1 3304 TIP3 H1 HT 0.417000 1.0080 0 + 10284 WT1 3304 TIP3 H2 HT 0.417000 1.0080 0 + 10285 WT1 3305 TIP3 OH2 OT -0.834000 15.9994 0 + 10286 WT1 3305 TIP3 H1 HT 0.417000 1.0080 0 + 10287 WT1 3305 TIP3 H2 HT 0.417000 1.0080 0 + 10288 WT1 3309 TIP3 OH2 OT -0.834000 15.9994 0 + 10289 WT1 3309 TIP3 H1 HT 0.417000 1.0080 0 + 10290 WT1 3309 TIP3 H2 HT 0.417000 1.0080 0 + 10291 WT1 3310 TIP3 OH2 OT -0.834000 15.9994 0 + 10292 WT1 3310 TIP3 H1 HT 0.417000 1.0080 0 + 10293 WT1 3310 TIP3 H2 HT 0.417000 1.0080 0 + 10294 WT1 3311 TIP3 OH2 OT -0.834000 15.9994 0 + 10295 WT1 3311 TIP3 H1 HT 0.417000 1.0080 0 + 10296 WT1 3311 TIP3 H2 HT 0.417000 1.0080 0 + 10297 WT1 3313 TIP3 OH2 OT -0.834000 15.9994 0 + 10298 WT1 3313 TIP3 H1 HT 0.417000 1.0080 0 + 10299 WT1 3313 TIP3 H2 HT 0.417000 1.0080 0 + 10300 WT1 3314 TIP3 OH2 OT -0.834000 15.9994 0 + 10301 WT1 3314 TIP3 H1 HT 0.417000 1.0080 0 + 10302 WT1 3314 TIP3 H2 HT 0.417000 1.0080 0 + 10303 WT1 3315 TIP3 OH2 OT -0.834000 15.9994 0 + 10304 WT1 3315 TIP3 H1 HT 0.417000 1.0080 0 + 10305 WT1 3315 TIP3 H2 HT 0.417000 1.0080 0 + 10306 WT1 3316 TIP3 OH2 OT -0.834000 15.9994 0 + 10307 WT1 3316 TIP3 H1 HT 0.417000 1.0080 0 + 10308 WT1 3316 TIP3 H2 HT 0.417000 1.0080 0 + 10309 WT1 3317 TIP3 OH2 OT -0.834000 15.9994 0 + 10310 WT1 3317 TIP3 H1 HT 0.417000 1.0080 0 + 10311 WT1 3317 TIP3 H2 HT 0.417000 1.0080 0 + 10312 WT1 3318 TIP3 OH2 OT -0.834000 15.9994 0 + 10313 WT1 3318 TIP3 H1 HT 0.417000 1.0080 0 + 10314 WT1 3318 TIP3 H2 HT 0.417000 1.0080 0 + 10315 WT1 3319 TIP3 OH2 OT -0.834000 15.9994 0 + 10316 WT1 3319 TIP3 H1 HT 0.417000 1.0080 0 + 10317 WT1 3319 TIP3 H2 HT 0.417000 1.0080 0 + 10318 WT1 3320 TIP3 OH2 OT -0.834000 15.9994 0 + 10319 WT1 3320 TIP3 H1 HT 0.417000 1.0080 0 + 10320 WT1 3320 TIP3 H2 HT 0.417000 1.0080 0 + 10321 WT1 3322 TIP3 OH2 OT -0.834000 15.9994 0 + 10322 WT1 3322 TIP3 H1 HT 0.417000 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10344 WT1 3335 TIP3 H2 HT 0.417000 1.0080 0 + 10345 WT1 3336 TIP3 OH2 OT -0.834000 15.9994 0 + 10346 WT1 3336 TIP3 H1 HT 0.417000 1.0080 0 + 10347 WT1 3336 TIP3 H2 HT 0.417000 1.0080 0 + 10348 WT1 3337 TIP3 OH2 OT -0.834000 15.9994 0 + 10349 WT1 3337 TIP3 H1 HT 0.417000 1.0080 0 + 10350 WT1 3337 TIP3 H2 HT 0.417000 1.0080 0 + 10351 WT1 3338 TIP3 OH2 OT -0.834000 15.9994 0 + 10352 WT1 3338 TIP3 H1 HT 0.417000 1.0080 0 + 10353 WT1 3338 TIP3 H2 HT 0.417000 1.0080 0 + 10354 WT1 3339 TIP3 OH2 OT -0.834000 15.9994 0 + 10355 WT1 3339 TIP3 H1 HT 0.417000 1.0080 0 + 10356 WT1 3339 TIP3 H2 HT 0.417000 1.0080 0 + 10357 WT1 3340 TIP3 OH2 OT -0.834000 15.9994 0 + 10358 WT1 3340 TIP3 H1 HT 0.417000 1.0080 0 + 10359 WT1 3340 TIP3 H2 HT 0.417000 1.0080 0 + 10360 WT1 3341 TIP3 OH2 OT -0.834000 15.9994 0 + 10361 WT1 3341 TIP3 H1 HT 0.417000 1.0080 0 + 10362 WT1 3341 TIP3 H2 HT 0.417000 1.0080 0 + 10363 WT1 3342 TIP3 OH2 OT -0.834000 15.9994 0 + 10364 WT1 3342 TIP3 H1 HT 0.417000 1.0080 0 + 10365 WT1 3342 TIP3 H2 HT 0.417000 1.0080 0 + 10366 WT1 3343 TIP3 OH2 OT -0.834000 15.9994 0 + 10367 WT1 3343 TIP3 H1 HT 0.417000 1.0080 0 + 10368 WT1 3343 TIP3 H2 HT 0.417000 1.0080 0 + 10369 WT1 3344 TIP3 OH2 OT -0.834000 15.9994 0 + 10370 WT1 3344 TIP3 H1 HT 0.417000 1.0080 0 + 10371 WT1 3344 TIP3 H2 HT 0.417000 1.0080 0 + 10372 WT1 3349 TIP3 OH2 OT -0.834000 15.9994 0 + 10373 WT1 3349 TIP3 H1 HT 0.417000 1.0080 0 + 10374 WT1 3349 TIP3 H2 HT 0.417000 1.0080 0 + 10375 WT1 3350 TIP3 OH2 OT -0.834000 15.9994 0 + 10376 WT1 3350 TIP3 H1 HT 0.417000 1.0080 0 + 10377 WT1 3350 TIP3 H2 HT 0.417000 1.0080 0 + 10378 WT1 3351 TIP3 OH2 OT -0.834000 15.9994 0 + 10379 WT1 3351 TIP3 H1 HT 0.417000 1.0080 0 + 10380 WT1 3351 TIP3 H2 HT 0.417000 1.0080 0 + 10381 WT1 3352 TIP3 OH2 OT -0.834000 15.9994 0 + 10382 WT1 3352 TIP3 H1 HT 0.417000 1.0080 0 + 10383 WT1 3352 TIP3 H2 HT 0.417000 1.0080 0 + 10384 WT1 3353 TIP3 OH2 OT -0.834000 15.9994 0 + 10385 WT1 3353 TIP3 H1 HT 0.417000 1.0080 0 + 10386 WT1 3353 TIP3 H2 HT 0.417000 1.0080 0 + 10387 WT1 3356 TIP3 OH2 OT -0.834000 15.9994 0 + 10388 WT1 3356 TIP3 H1 HT 0.417000 1.0080 0 + 10389 WT1 3356 TIP3 H2 HT 0.417000 1.0080 0 + 10390 WT1 3357 TIP3 OH2 OT -0.834000 15.9994 0 + 10391 WT1 3357 TIP3 H1 HT 0.417000 1.0080 0 + 10392 WT1 3357 TIP3 H2 HT 0.417000 1.0080 0 + 10393 WT1 3358 TIP3 OH2 OT -0.834000 15.9994 0 + 10394 WT1 3358 TIP3 H1 HT 0.417000 1.0080 0 + 10395 WT1 3358 TIP3 H2 HT 0.417000 1.0080 0 + 10396 WT1 3359 TIP3 OH2 OT -0.834000 15.9994 0 + 10397 WT1 3359 TIP3 H1 HT 0.417000 1.0080 0 + 10398 WT1 3359 TIP3 H2 HT 0.417000 1.0080 0 + 10399 WT1 3360 TIP3 OH2 OT -0.834000 15.9994 0 + 10400 WT1 3360 TIP3 H1 HT 0.417000 1.0080 0 + 10401 WT1 3360 TIP3 H2 HT 0.417000 1.0080 0 + 10402 WT1 3361 TIP3 OH2 OT -0.834000 15.9994 0 + 10403 WT1 3361 TIP3 H1 HT 0.417000 1.0080 0 + 10404 WT1 3361 TIP3 H2 HT 0.417000 1.0080 0 + 10405 WT1 3362 TIP3 OH2 OT -0.834000 15.9994 0 + 10406 WT1 3362 TIP3 H1 HT 0.417000 1.0080 0 + 10407 WT1 3362 TIP3 H2 HT 0.417000 1.0080 0 + 10408 WT1 3363 TIP3 OH2 OT -0.834000 15.9994 0 + 10409 WT1 3363 TIP3 H1 HT 0.417000 1.0080 0 + 10410 WT1 3363 TIP3 H2 HT 0.417000 1.0080 0 + 10411 WT1 3364 TIP3 OH2 OT -0.834000 15.9994 0 + 10412 WT1 3364 TIP3 H1 HT 0.417000 1.0080 0 + 10413 WT1 3364 TIP3 H2 HT 0.417000 1.0080 0 + 10414 WT1 3365 TIP3 OH2 OT -0.834000 15.9994 0 + 10415 WT1 3365 TIP3 H1 HT 0.417000 1.0080 0 + 10416 WT1 3365 TIP3 H2 HT 0.417000 1.0080 0 + 10417 WT1 3366 TIP3 OH2 OT -0.834000 15.9994 0 + 10418 WT1 3366 TIP3 H1 HT 0.417000 1.0080 0 + 10419 WT1 3366 TIP3 H2 HT 0.417000 1.0080 0 + 10420 WT1 3368 TIP3 OH2 OT -0.834000 15.9994 0 + 10421 WT1 3368 TIP3 H1 HT 0.417000 1.0080 0 + 10422 WT1 3368 TIP3 H2 HT 0.417000 1.0080 0 + 10423 WT1 3370 TIP3 OH2 OT -0.834000 15.9994 0 + 10424 WT1 3370 TIP3 H1 HT 0.417000 1.0080 0 + 10425 WT1 3370 TIP3 H2 HT 0.417000 1.0080 0 + 10426 WT1 3371 TIP3 OH2 OT -0.834000 15.9994 0 + 10427 WT1 3371 TIP3 H1 HT 0.417000 1.0080 0 + 10428 WT1 3371 TIP3 H2 HT 0.417000 1.0080 0 + 10429 WT1 3372 TIP3 OH2 OT -0.834000 15.9994 0 + 10430 WT1 3372 TIP3 H1 HT 0.417000 1.0080 0 + 10431 WT1 3372 TIP3 H2 HT 0.417000 1.0080 0 + 10432 WT1 3373 TIP3 OH2 OT -0.834000 15.9994 0 + 10433 WT1 3373 TIP3 H1 HT 0.417000 1.0080 0 + 10434 WT1 3373 TIP3 H2 HT 0.417000 1.0080 0 + 10435 WT1 3374 TIP3 OH2 OT -0.834000 15.9994 0 + 10436 WT1 3374 TIP3 H1 HT 0.417000 1.0080 0 + 10437 WT1 3374 TIP3 H2 HT 0.417000 1.0080 0 + 10438 WT1 3375 TIP3 OH2 OT -0.834000 15.9994 0 + 10439 WT1 3375 TIP3 H1 HT 0.417000 1.0080 0 + 10440 WT1 3375 TIP3 H2 HT 0.417000 1.0080 0 + 10441 WT1 3376 TIP3 OH2 OT -0.834000 15.9994 0 + 10442 WT1 3376 TIP3 H1 HT 0.417000 1.0080 0 + 10443 WT1 3376 TIP3 H2 HT 0.417000 1.0080 0 + 10444 WT1 3377 TIP3 OH2 OT -0.834000 15.9994 0 + 10445 WT1 3377 TIP3 H1 HT 0.417000 1.0080 0 + 10446 WT1 3377 TIP3 H2 HT 0.417000 1.0080 0 + 10447 WT1 3378 TIP3 OH2 OT -0.834000 15.9994 0 + 10448 WT1 3378 TIP3 H1 HT 0.417000 1.0080 0 + 10449 WT1 3378 TIP3 H2 HT 0.417000 1.0080 0 + 10450 WT1 3379 TIP3 OH2 OT -0.834000 15.9994 0 + 10451 WT1 3379 TIP3 H1 HT 0.417000 1.0080 0 + 10452 WT1 3379 TIP3 H2 HT 0.417000 1.0080 0 + 10453 WT1 3380 TIP3 OH2 OT -0.834000 15.9994 0 + 10454 WT1 3380 TIP3 H1 HT 0.417000 1.0080 0 + 10455 WT1 3380 TIP3 H2 HT 0.417000 1.0080 0 + 10456 WT1 3381 TIP3 OH2 OT -0.834000 15.9994 0 + 10457 WT1 3381 TIP3 H1 HT 0.417000 1.0080 0 + 10458 WT1 3381 TIP3 H2 HT 0.417000 1.0080 0 + 10459 WT1 3382 TIP3 OH2 OT -0.834000 15.9994 0 + 10460 WT1 3382 TIP3 H1 HT 0.417000 1.0080 0 + 10461 WT1 3382 TIP3 H2 HT 0.417000 1.0080 0 + 10462 WT1 3383 TIP3 OH2 OT -0.834000 15.9994 0 + 10463 WT1 3383 TIP3 H1 HT 0.417000 1.0080 0 + 10464 WT1 3383 TIP3 H2 HT 0.417000 1.0080 0 + 10465 WT1 3384 TIP3 OH2 OT -0.834000 15.9994 0 + 10466 WT1 3384 TIP3 H1 HT 0.417000 1.0080 0 + 10467 WT1 3384 TIP3 H2 HT 0.417000 1.0080 0 + 10468 WT1 3385 TIP3 OH2 OT -0.834000 15.9994 0 + 10469 WT1 3385 TIP3 H1 HT 0.417000 1.0080 0 + 10470 WT1 3385 TIP3 H2 HT 0.417000 1.0080 0 + 10471 WT1 3386 TIP3 OH2 OT -0.834000 15.9994 0 + 10472 WT1 3386 TIP3 H1 HT 0.417000 1.0080 0 + 10473 WT1 3386 TIP3 H2 HT 0.417000 1.0080 0 + 10474 WT1 3387 TIP3 OH2 OT -0.834000 15.9994 0 + 10475 WT1 3387 TIP3 H1 HT 0.417000 1.0080 0 + 10476 WT1 3387 TIP3 H2 HT 0.417000 1.0080 0 + 10477 WT1 3388 TIP3 OH2 OT -0.834000 15.9994 0 + 10478 WT1 3388 TIP3 H1 HT 0.417000 1.0080 0 + 10479 WT1 3388 TIP3 H2 HT 0.417000 1.0080 0 + 10480 WT1 3389 TIP3 OH2 OT -0.834000 15.9994 0 + 10481 WT1 3389 TIP3 H1 HT 0.417000 1.0080 0 + 10482 WT1 3389 TIP3 H2 HT 0.417000 1.0080 0 + 10483 WT1 3391 TIP3 OH2 OT -0.834000 15.9994 0 + 10484 WT1 3391 TIP3 H1 HT 0.417000 1.0080 0 + 10485 WT1 3391 TIP3 H2 HT 0.417000 1.0080 0 + 10486 WT1 3392 TIP3 OH2 OT -0.834000 15.9994 0 + 10487 WT1 3392 TIP3 H1 HT 0.417000 1.0080 0 + 10488 WT1 3392 TIP3 H2 HT 0.417000 1.0080 0 + 10489 WT1 3393 TIP3 OH2 OT -0.834000 15.9994 0 + 10490 WT1 3393 TIP3 H1 HT 0.417000 1.0080 0 + 10491 WT1 3393 TIP3 H2 HT 0.417000 1.0080 0 + 10492 WT1 3394 TIP3 OH2 OT -0.834000 15.9994 0 + 10493 WT1 3394 TIP3 H1 HT 0.417000 1.0080 0 + 10494 WT1 3394 TIP3 H2 HT 0.417000 1.0080 0 + 10495 WT1 3395 TIP3 OH2 OT -0.834000 15.9994 0 + 10496 WT1 3395 TIP3 H1 HT 0.417000 1.0080 0 + 10497 WT1 3395 TIP3 H2 HT 0.417000 1.0080 0 + 10498 WT1 3396 TIP3 OH2 OT -0.834000 15.9994 0 + 10499 WT1 3396 TIP3 H1 HT 0.417000 1.0080 0 + 10500 WT1 3396 TIP3 H2 HT 0.417000 1.0080 0 + 10501 WT1 3397 TIP3 OH2 OT -0.834000 15.9994 0 + 10502 WT1 3397 TIP3 H1 HT 0.417000 1.0080 0 + 10503 WT1 3397 TIP3 H2 HT 0.417000 1.0080 0 + 10504 WT1 3398 TIP3 OH2 OT -0.834000 15.9994 0 + 10505 WT1 3398 TIP3 H1 HT 0.417000 1.0080 0 + 10506 WT1 3398 TIP3 H2 HT 0.417000 1.0080 0 + 10507 WT1 3399 TIP3 OH2 OT -0.834000 15.9994 0 + 10508 WT1 3399 TIP3 H1 HT 0.417000 1.0080 0 + 10509 WT1 3399 TIP3 H2 HT 0.417000 1.0080 0 + 10510 WT1 3400 TIP3 OH2 OT -0.834000 15.9994 0 + 10511 WT1 3400 TIP3 H1 HT 0.417000 1.0080 0 + 10512 WT1 3400 TIP3 H2 HT 0.417000 1.0080 0 + 10513 WT1 3401 TIP3 OH2 OT -0.834000 15.9994 0 + 10514 WT1 3401 TIP3 H1 HT 0.417000 1.0080 0 + 10515 WT1 3401 TIP3 H2 HT 0.417000 1.0080 0 + 10516 WT1 3402 TIP3 OH2 OT -0.834000 15.9994 0 + 10517 WT1 3402 TIP3 H1 HT 0.417000 1.0080 0 + 10518 WT1 3402 TIP3 H2 HT 0.417000 1.0080 0 + 10519 WT1 3403 TIP3 OH2 OT -0.834000 15.9994 0 + 10520 WT1 3403 TIP3 H1 HT 0.417000 1.0080 0 + 10521 WT1 3403 TIP3 H2 HT 0.417000 1.0080 0 + 10522 WT1 3404 TIP3 OH2 OT -0.834000 15.9994 0 + 10523 WT1 3404 TIP3 H1 HT 0.417000 1.0080 0 + 10524 WT1 3404 TIP3 H2 HT 0.417000 1.0080 0 + 10525 WT1 3405 TIP3 OH2 OT -0.834000 15.9994 0 + 10526 WT1 3405 TIP3 H1 HT 0.417000 1.0080 0 + 10527 WT1 3405 TIP3 H2 HT 0.417000 1.0080 0 + 10528 WT1 3406 TIP3 OH2 OT -0.834000 15.9994 0 + 10529 WT1 3406 TIP3 H1 HT 0.417000 1.0080 0 + 10530 WT1 3406 TIP3 H2 HT 0.417000 1.0080 0 + 10531 WT1 3407 TIP3 OH2 OT -0.834000 15.9994 0 + 10532 WT1 3407 TIP3 H1 HT 0.417000 1.0080 0 + 10533 WT1 3407 TIP3 H2 HT 0.417000 1.0080 0 + 10534 WT1 3408 TIP3 OH2 OT -0.834000 15.9994 0 + 10535 WT1 3408 TIP3 H1 HT 0.417000 1.0080 0 + 10536 WT1 3408 TIP3 H2 HT 0.417000 1.0080 0 + 10537 WT1 3409 TIP3 OH2 OT -0.834000 15.9994 0 + 10538 WT1 3409 TIP3 H1 HT 0.417000 1.0080 0 + 10539 WT1 3409 TIP3 H2 HT 0.417000 1.0080 0 + 10540 WT1 3410 TIP3 OH2 OT -0.834000 15.9994 0 + 10541 WT1 3410 TIP3 H1 HT 0.417000 1.0080 0 + 10542 WT1 3410 TIP3 H2 HT 0.417000 1.0080 0 + 10543 WT1 3411 TIP3 OH2 OT -0.834000 15.9994 0 + 10544 WT1 3411 TIP3 H1 HT 0.417000 1.0080 0 + 10545 WT1 3411 TIP3 H2 HT 0.417000 1.0080 0 + 10546 WT1 3412 TIP3 OH2 OT -0.834000 15.9994 0 + 10547 WT1 3412 TIP3 H1 HT 0.417000 1.0080 0 + 10548 WT1 3412 TIP3 H2 HT 0.417000 1.0080 0 + 10549 WT1 3413 TIP3 OH2 OT -0.834000 15.9994 0 + 10550 WT1 3413 TIP3 H1 HT 0.417000 1.0080 0 + 10551 WT1 3413 TIP3 H2 HT 0.417000 1.0080 0 + 10552 WT1 3414 TIP3 OH2 OT -0.834000 15.9994 0 + 10553 WT1 3414 TIP3 H1 HT 0.417000 1.0080 0 + 10554 WT1 3414 TIP3 H2 HT 0.417000 1.0080 0 + 10555 WT1 3415 TIP3 OH2 OT -0.834000 15.9994 0 + 10556 WT1 3415 TIP3 H1 HT 0.417000 1.0080 0 + 10557 WT1 3415 TIP3 H2 HT 0.417000 1.0080 0 + 10558 WT1 3416 TIP3 OH2 OT -0.834000 15.9994 0 + 10559 WT1 3416 TIP3 H1 HT 0.417000 1.0080 0 + 10560 WT1 3416 TIP3 H2 HT 0.417000 1.0080 0 + 10561 WT1 3417 TIP3 OH2 OT -0.834000 15.9994 0 + 10562 WT1 3417 TIP3 H1 HT 0.417000 1.0080 0 + 10563 WT1 3417 TIP3 H2 HT 0.417000 1.0080 0 + 10564 WT1 3418 TIP3 OH2 OT -0.834000 15.9994 0 + 10565 WT1 3418 TIP3 H1 HT 0.417000 1.0080 0 + 10566 WT1 3418 TIP3 H2 HT 0.417000 1.0080 0 + 10567 WT1 3419 TIP3 OH2 OT -0.834000 15.9994 0 + 10568 WT1 3419 TIP3 H1 HT 0.417000 1.0080 0 + 10569 WT1 3419 TIP3 H2 HT 0.417000 1.0080 0 + 10570 WT1 3420 TIP3 OH2 OT -0.834000 15.9994 0 + 10571 WT1 3420 TIP3 H1 HT 0.417000 1.0080 0 + 10572 WT1 3420 TIP3 H2 HT 0.417000 1.0080 0 + 10573 WT1 3421 TIP3 OH2 OT -0.834000 15.9994 0 + 10574 WT1 3421 TIP3 H1 HT 0.417000 1.0080 0 + 10575 WT1 3421 TIP3 H2 HT 0.417000 1.0080 0 + 10576 WT1 3422 TIP3 OH2 OT -0.834000 15.9994 0 + 10577 WT1 3422 TIP3 H1 HT 0.417000 1.0080 0 + 10578 WT1 3422 TIP3 H2 HT 0.417000 1.0080 0 + 10579 WT1 3423 TIP3 OH2 OT -0.834000 15.9994 0 + 10580 WT1 3423 TIP3 H1 HT 0.417000 1.0080 0 + 10581 WT1 3423 TIP3 H2 HT 0.417000 1.0080 0 + 10582 WT1 3424 TIP3 OH2 OT -0.834000 15.9994 0 + 10583 WT1 3424 TIP3 H1 HT 0.417000 1.0080 0 + 10584 WT1 3424 TIP3 H2 HT 0.417000 1.0080 0 + 10585 WT1 3426 TIP3 OH2 OT -0.834000 15.9994 0 + 10586 WT1 3426 TIP3 H1 HT 0.417000 1.0080 0 + 10587 WT1 3426 TIP3 H2 HT 0.417000 1.0080 0 + 10588 WT1 3427 TIP3 OH2 OT -0.834000 15.9994 0 + 10589 WT1 3427 TIP3 H1 HT 0.417000 1.0080 0 + 10590 WT1 3427 TIP3 H2 HT 0.417000 1.0080 0 + 10591 WT1 3428 TIP3 OH2 OT -0.834000 15.9994 0 + 10592 WT1 3428 TIP3 H1 HT 0.417000 1.0080 0 + 10593 WT1 3428 TIP3 H2 HT 0.417000 1.0080 0 + 10594 WT1 3429 TIP3 OH2 OT -0.834000 15.9994 0 + 10595 WT1 3429 TIP3 H1 HT 0.417000 1.0080 0 + 10596 WT1 3429 TIP3 H2 HT 0.417000 1.0080 0 + 10597 WT1 3430 TIP3 OH2 OT -0.834000 15.9994 0 + 10598 WT1 3430 TIP3 H1 HT 0.417000 1.0080 0 + 10599 WT1 3430 TIP3 H2 HT 0.417000 1.0080 0 + 10600 WT1 3431 TIP3 OH2 OT -0.834000 15.9994 0 + 10601 WT1 3431 TIP3 H1 HT 0.417000 1.0080 0 + 10602 WT1 3431 TIP3 H2 HT 0.417000 1.0080 0 + 10603 WT1 3432 TIP3 OH2 OT -0.834000 15.9994 0 + 10604 WT1 3432 TIP3 H1 HT 0.417000 1.0080 0 + 10605 WT1 3432 TIP3 H2 HT 0.417000 1.0080 0 + 10606 WT1 3433 TIP3 OH2 OT -0.834000 15.9994 0 + 10607 WT1 3433 TIP3 H1 HT 0.417000 1.0080 0 + 10608 WT1 3433 TIP3 H2 HT 0.417000 1.0080 0 + 10609 WT1 3434 TIP3 OH2 OT -0.834000 15.9994 0 + 10610 WT1 3434 TIP3 H1 HT 0.417000 1.0080 0 + 10611 WT1 3434 TIP3 H2 HT 0.417000 1.0080 0 + 10612 WT1 3435 TIP3 OH2 OT -0.834000 15.9994 0 + 10613 WT1 3435 TIP3 H1 HT 0.417000 1.0080 0 + 10614 WT1 3435 TIP3 H2 HT 0.417000 1.0080 0 + 10615 WT1 3436 TIP3 OH2 OT -0.834000 15.9994 0 + 10616 WT1 3436 TIP3 H1 HT 0.417000 1.0080 0 + 10617 WT1 3436 TIP3 H2 HT 0.417000 1.0080 0 + 10618 WT1 3437 TIP3 OH2 OT -0.834000 15.9994 0 + 10619 WT1 3437 TIP3 H1 HT 0.417000 1.0080 0 + 10620 WT1 3437 TIP3 H2 HT 0.417000 1.0080 0 + 10621 WT1 3438 TIP3 OH2 OT -0.834000 15.9994 0 + 10622 WT1 3438 TIP3 H1 HT 0.417000 1.0080 0 + 10623 WT1 3438 TIP3 H2 HT 0.417000 1.0080 0 + 10624 WT1 3439 TIP3 OH2 OT -0.834000 15.9994 0 + 10625 WT1 3439 TIP3 H1 HT 0.417000 1.0080 0 + 10626 WT1 3439 TIP3 H2 HT 0.417000 1.0080 0 + 10627 WT1 3440 TIP3 OH2 OT -0.834000 15.9994 0 + 10628 WT1 3440 TIP3 H1 HT 0.417000 1.0080 0 + 10629 WT1 3440 TIP3 H2 HT 0.417000 1.0080 0 + 10630 WT1 3441 TIP3 OH2 OT -0.834000 15.9994 0 + 10631 WT1 3441 TIP3 H1 HT 0.417000 1.0080 0 + 10632 WT1 3441 TIP3 H2 HT 0.417000 1.0080 0 + 10633 WT1 3442 TIP3 OH2 OT -0.834000 15.9994 0 + 10634 WT1 3442 TIP3 H1 HT 0.417000 1.0080 0 + 10635 WT1 3442 TIP3 H2 HT 0.417000 1.0080 0 + 10636 WT1 3444 TIP3 OH2 OT -0.834000 15.9994 0 + 10637 WT1 3444 TIP3 H1 HT 0.417000 1.0080 0 + 10638 WT1 3444 TIP3 H2 HT 0.417000 1.0080 0 + 10639 WT1 3445 TIP3 OH2 OT -0.834000 15.9994 0 + 10640 WT1 3445 TIP3 H1 HT 0.417000 1.0080 0 + 10641 WT1 3445 TIP3 H2 HT 0.417000 1.0080 0 + 10642 WT1 3446 TIP3 OH2 OT -0.834000 15.9994 0 + 10643 WT1 3446 TIP3 H1 HT 0.417000 1.0080 0 + 10644 WT1 3446 TIP3 H2 HT 0.417000 1.0080 0 + 10645 WT1 3447 TIP3 OH2 OT -0.834000 15.9994 0 + 10646 WT1 3447 TIP3 H1 HT 0.417000 1.0080 0 + 10647 WT1 3447 TIP3 H2 HT 0.417000 1.0080 0 + 10648 WT1 3448 TIP3 OH2 OT -0.834000 15.9994 0 + 10649 WT1 3448 TIP3 H1 HT 0.417000 1.0080 0 + 10650 WT1 3448 TIP3 H2 HT 0.417000 1.0080 0 + 10651 WT1 3449 TIP3 OH2 OT -0.834000 15.9994 0 + 10652 WT1 3449 TIP3 H1 HT 0.417000 1.0080 0 + 10653 WT1 3449 TIP3 H2 HT 0.417000 1.0080 0 + 10654 WT1 3450 TIP3 OH2 OT -0.834000 15.9994 0 + 10655 WT1 3450 TIP3 H1 HT 0.417000 1.0080 0 + 10656 WT1 3450 TIP3 H2 HT 0.417000 1.0080 0 + 10657 WT1 3451 TIP3 OH2 OT -0.834000 15.9994 0 + 10658 WT1 3451 TIP3 H1 HT 0.417000 1.0080 0 + 10659 WT1 3451 TIP3 H2 HT 0.417000 1.0080 0 + 10660 WT1 3452 TIP3 OH2 OT -0.834000 15.9994 0 + 10661 WT1 3452 TIP3 H1 HT 0.417000 1.0080 0 + 10662 WT1 3452 TIP3 H2 HT 0.417000 1.0080 0 + 10663 WT1 3454 TIP3 OH2 OT -0.834000 15.9994 0 + 10664 WT1 3454 TIP3 H1 HT 0.417000 1.0080 0 + 10665 WT1 3454 TIP3 H2 HT 0.417000 1.0080 0 + 10666 WT1 3455 TIP3 OH2 OT -0.834000 15.9994 0 + 10667 WT1 3455 TIP3 H1 HT 0.417000 1.0080 0 + 10668 WT1 3455 TIP3 H2 HT 0.417000 1.0080 0 + 10669 WT1 3456 TIP3 OH2 OT -0.834000 15.9994 0 + 10670 WT1 3456 TIP3 H1 HT 0.417000 1.0080 0 + 10671 WT1 3456 TIP3 H2 HT 0.417000 1.0080 0 + 10672 WT1 3457 TIP3 OH2 OT -0.834000 15.9994 0 + 10673 WT1 3457 TIP3 H1 HT 0.417000 1.0080 0 + 10674 WT1 3457 TIP3 H2 HT 0.417000 1.0080 0 + 10675 WT1 3458 TIP3 OH2 OT -0.834000 15.9994 0 + 10676 WT1 3458 TIP3 H1 HT 0.417000 1.0080 0 + 10677 WT1 3458 TIP3 H2 HT 0.417000 1.0080 0 + 10678 WT1 3459 TIP3 OH2 OT -0.834000 15.9994 0 + 10679 WT1 3459 TIP3 H1 HT 0.417000 1.0080 0 + 10680 WT1 3459 TIP3 H2 HT 0.417000 1.0080 0 + 10681 WT1 3460 TIP3 OH2 OT -0.834000 15.9994 0 + 10682 WT1 3460 TIP3 H1 HT 0.417000 1.0080 0 + 10683 WT1 3460 TIP3 H2 HT 0.417000 1.0080 0 + 10684 WT1 3461 TIP3 OH2 OT -0.834000 15.9994 0 + 10685 WT1 3461 TIP3 H1 HT 0.417000 1.0080 0 + 10686 WT1 3461 TIP3 H2 HT 0.417000 1.0080 0 + 10687 WT1 3462 TIP3 OH2 OT -0.834000 15.9994 0 + 10688 WT1 3462 TIP3 H1 HT 0.417000 1.0080 0 + 10689 WT1 3462 TIP3 H2 HT 0.417000 1.0080 0 + 10690 WT1 3463 TIP3 OH2 OT -0.834000 15.9994 0 + 10691 WT1 3463 TIP3 H1 HT 0.417000 1.0080 0 + 10692 WT1 3463 TIP3 H2 HT 0.417000 1.0080 0 + 10693 WT1 3464 TIP3 OH2 OT -0.834000 15.9994 0 + 10694 WT1 3464 TIP3 H1 HT 0.417000 1.0080 0 + 10695 WT1 3464 TIP3 H2 HT 0.417000 1.0080 0 + 10696 WT1 3465 TIP3 OH2 OT -0.834000 15.9994 0 + 10697 WT1 3465 TIP3 H1 HT 0.417000 1.0080 0 + 10698 WT1 3465 TIP3 H2 HT 0.417000 1.0080 0 + 10699 WT1 3466 TIP3 OH2 OT -0.834000 15.9994 0 + 10700 WT1 3466 TIP3 H1 HT 0.417000 1.0080 0 + 10701 WT1 3466 TIP3 H2 HT 0.417000 1.0080 0 + 10702 WT1 3467 TIP3 OH2 OT -0.834000 15.9994 0 + 10703 WT1 3467 TIP3 H1 HT 0.417000 1.0080 0 + 10704 WT1 3467 TIP3 H2 HT 0.417000 1.0080 0 + 10705 WT1 3468 TIP3 OH2 OT -0.834000 15.9994 0 + 10706 WT1 3468 TIP3 H1 HT 0.417000 1.0080 0 + 10707 WT1 3468 TIP3 H2 HT 0.417000 1.0080 0 + 10708 WT1 3469 TIP3 OH2 OT -0.834000 15.9994 0 + 10709 WT1 3469 TIP3 H1 HT 0.417000 1.0080 0 + 10710 WT1 3469 TIP3 H2 HT 0.417000 1.0080 0 + 10711 WT1 3470 TIP3 OH2 OT -0.834000 15.9994 0 + 10712 WT1 3470 TIP3 H1 HT 0.417000 1.0080 0 + 10713 WT1 3470 TIP3 H2 HT 0.417000 1.0080 0 + 10714 WT1 3471 TIP3 OH2 OT -0.834000 15.9994 0 + 10715 WT1 3471 TIP3 H1 HT 0.417000 1.0080 0 + 10716 WT1 3471 TIP3 H2 HT 0.417000 1.0080 0 + 10717 WT1 3472 TIP3 OH2 OT -0.834000 15.9994 0 + 10718 WT1 3472 TIP3 H1 HT 0.417000 1.0080 0 + 10719 WT1 3472 TIP3 H2 HT 0.417000 1.0080 0 + 10720 WT1 3473 TIP3 OH2 OT -0.834000 15.9994 0 + 10721 WT1 3473 TIP3 H1 HT 0.417000 1.0080 0 + 10722 WT1 3473 TIP3 H2 HT 0.417000 1.0080 0 + 10723 WT1 3474 TIP3 OH2 OT -0.834000 15.9994 0 + 10724 WT1 3474 TIP3 H1 HT 0.417000 1.0080 0 + 10725 WT1 3474 TIP3 H2 HT 0.417000 1.0080 0 + 10726 WT1 3475 TIP3 OH2 OT -0.834000 15.9994 0 + 10727 WT1 3475 TIP3 H1 HT 0.417000 1.0080 0 + 10728 WT1 3475 TIP3 H2 HT 0.417000 1.0080 0 + 10729 WT1 3476 TIP3 OH2 OT -0.834000 15.9994 0 + 10730 WT1 3476 TIP3 H1 HT 0.417000 1.0080 0 + 10731 WT1 3476 TIP3 H2 HT 0.417000 1.0080 0 + 10732 WT1 3477 TIP3 OH2 OT -0.834000 15.9994 0 + 10733 WT1 3477 TIP3 H1 HT 0.417000 1.0080 0 + 10734 WT1 3477 TIP3 H2 HT 0.417000 1.0080 0 + 10735 WT1 3478 TIP3 OH2 OT -0.834000 15.9994 0 + 10736 WT1 3478 TIP3 H1 HT 0.417000 1.0080 0 + 10737 WT1 3478 TIP3 H2 HT 0.417000 1.0080 0 + 10738 WT1 3479 TIP3 OH2 OT -0.834000 15.9994 0 + 10739 WT1 3479 TIP3 H1 HT 0.417000 1.0080 0 + 10740 WT1 3479 TIP3 H2 HT 0.417000 1.0080 0 + 10741 WT1 3481 TIP3 OH2 OT -0.834000 15.9994 0 + 10742 WT1 3481 TIP3 H1 HT 0.417000 1.0080 0 + 10743 WT1 3481 TIP3 H2 HT 0.417000 1.0080 0 + 10744 WT1 3482 TIP3 OH2 OT -0.834000 15.9994 0 + 10745 WT1 3482 TIP3 H1 HT 0.417000 1.0080 0 + 10746 WT1 3482 TIP3 H2 HT 0.417000 1.0080 0 + 10747 WT1 3483 TIP3 OH2 OT -0.834000 15.9994 0 + 10748 WT1 3483 TIP3 H1 HT 0.417000 1.0080 0 + 10749 WT1 3483 TIP3 H2 HT 0.417000 1.0080 0 + 10750 WT1 3484 TIP3 OH2 OT -0.834000 15.9994 0 + 10751 WT1 3484 TIP3 H1 HT 0.417000 1.0080 0 + 10752 WT1 3484 TIP3 H2 HT 0.417000 1.0080 0 + 10753 WT1 3485 TIP3 OH2 OT -0.834000 15.9994 0 + 10754 WT1 3485 TIP3 H1 HT 0.417000 1.0080 0 + 10755 WT1 3485 TIP3 H2 HT 0.417000 1.0080 0 + 10756 WT1 3486 TIP3 OH2 OT -0.834000 15.9994 0 + 10757 WT1 3486 TIP3 H1 HT 0.417000 1.0080 0 + 10758 WT1 3486 TIP3 H2 HT 0.417000 1.0080 0 + 10759 WT1 3487 TIP3 OH2 OT -0.834000 15.9994 0 + 10760 WT1 3487 TIP3 H1 HT 0.417000 1.0080 0 + 10761 WT1 3487 TIP3 H2 HT 0.417000 1.0080 0 + 10762 WT1 3488 TIP3 OH2 OT -0.834000 15.9994 0 + 10763 WT1 3488 TIP3 H1 HT 0.417000 1.0080 0 + 10764 WT1 3488 TIP3 H2 HT 0.417000 1.0080 0 + 10765 WT1 3489 TIP3 OH2 OT -0.834000 15.9994 0 + 10766 WT1 3489 TIP3 H1 HT 0.417000 1.0080 0 + 10767 WT1 3489 TIP3 H2 HT 0.417000 1.0080 0 + 10768 WT1 3490 TIP3 OH2 OT -0.834000 15.9994 0 + 10769 WT1 3490 TIP3 H1 HT 0.417000 1.0080 0 + 10770 WT1 3490 TIP3 H2 HT 0.417000 1.0080 0 + 10771 WT1 3491 TIP3 OH2 OT -0.834000 15.9994 0 + 10772 WT1 3491 TIP3 H1 HT 0.417000 1.0080 0 + 10773 WT1 3491 TIP3 H2 HT 0.417000 1.0080 0 + 10774 WT1 3492 TIP3 OH2 OT -0.834000 15.9994 0 + 10775 WT1 3492 TIP3 H1 HT 0.417000 1.0080 0 + 10776 WT1 3492 TIP3 H2 HT 0.417000 1.0080 0 + 10777 WT1 3493 TIP3 OH2 OT -0.834000 15.9994 0 + 10778 WT1 3493 TIP3 H1 HT 0.417000 1.0080 0 + 10779 WT1 3493 TIP3 H2 HT 0.417000 1.0080 0 + 10780 WT1 3494 TIP3 OH2 OT -0.834000 15.9994 0 + 10781 WT1 3494 TIP3 H1 HT 0.417000 1.0080 0 + 10782 WT1 3494 TIP3 H2 HT 0.417000 1.0080 0 + 10783 WT1 3495 TIP3 OH2 OT -0.834000 15.9994 0 + 10784 WT1 3495 TIP3 H1 HT 0.417000 1.0080 0 + 10785 WT1 3495 TIP3 H2 HT 0.417000 1.0080 0 + 10786 WT1 3496 TIP3 OH2 OT -0.834000 15.9994 0 + 10787 WT1 3496 TIP3 H1 HT 0.417000 1.0080 0 + 10788 WT1 3496 TIP3 H2 HT 0.417000 1.0080 0 + 10789 WT1 3497 TIP3 OH2 OT -0.834000 15.9994 0 + 10790 WT1 3497 TIP3 H1 HT 0.417000 1.0080 0 + 10791 WT1 3497 TIP3 H2 HT 0.417000 1.0080 0 + 10792 WT1 3498 TIP3 OH2 OT -0.834000 15.9994 0 + 10793 WT1 3498 TIP3 H1 HT 0.417000 1.0080 0 + 10794 WT1 3498 TIP3 H2 HT 0.417000 1.0080 0 + 10795 WT1 3499 TIP3 OH2 OT -0.834000 15.9994 0 + 10796 WT1 3499 TIP3 H1 HT 0.417000 1.0080 0 + 10797 WT1 3499 TIP3 H2 HT 0.417000 1.0080 0 + 10798 WT1 3500 TIP3 OH2 OT -0.834000 15.9994 0 + 10799 WT1 3500 TIP3 H1 HT 0.417000 1.0080 0 + 10800 WT1 3500 TIP3 H2 HT 0.417000 1.0080 0 + 10801 WT1 3501 TIP3 OH2 OT -0.834000 15.9994 0 + 10802 WT1 3501 TIP3 H1 HT 0.417000 1.0080 0 + 10803 WT1 3501 TIP3 H2 HT 0.417000 1.0080 0 + 10804 WT1 3502 TIP3 OH2 OT -0.834000 15.9994 0 + 10805 WT1 3502 TIP3 H1 HT 0.417000 1.0080 0 + 10806 WT1 3502 TIP3 H2 HT 0.417000 1.0080 0 + 10807 WT1 3503 TIP3 OH2 OT -0.834000 15.9994 0 + 10808 WT1 3503 TIP3 H1 HT 0.417000 1.0080 0 + 10809 WT1 3503 TIP3 H2 HT 0.417000 1.0080 0 + 10810 WT1 3504 TIP3 OH2 OT -0.834000 15.9994 0 + 10811 WT1 3504 TIP3 H1 HT 0.417000 1.0080 0 + 10812 WT1 3504 TIP3 H2 HT 0.417000 1.0080 0 + 10813 WT1 3505 TIP3 OH2 OT -0.834000 15.9994 0 + 10814 WT1 3505 TIP3 H1 HT 0.417000 1.0080 0 + 10815 WT1 3505 TIP3 H2 HT 0.417000 1.0080 0 + 10816 WT1 3506 TIP3 OH2 OT -0.834000 15.9994 0 + 10817 WT1 3506 TIP3 H1 HT 0.417000 1.0080 0 + 10818 WT1 3506 TIP3 H2 HT 0.417000 1.0080 0 + 10819 WT1 3508 TIP3 OH2 OT -0.834000 15.9994 0 + 10820 WT1 3508 TIP3 H1 HT 0.417000 1.0080 0 + 10821 WT1 3508 TIP3 H2 HT 0.417000 1.0080 0 + 10822 WT1 3509 TIP3 OH2 OT -0.834000 15.9994 0 + 10823 WT1 3509 TIP3 H1 HT 0.417000 1.0080 0 + 10824 WT1 3509 TIP3 H2 HT 0.417000 1.0080 0 + 10825 WT1 3510 TIP3 OH2 OT -0.834000 15.9994 0 + 10826 WT1 3510 TIP3 H1 HT 0.417000 1.0080 0 + 10827 WT1 3510 TIP3 H2 HT 0.417000 1.0080 0 + 10828 WT1 3511 TIP3 OH2 OT -0.834000 15.9994 0 + 10829 WT1 3511 TIP3 H1 HT 0.417000 1.0080 0 + 10830 WT1 3511 TIP3 H2 HT 0.417000 1.0080 0 + 10831 WT1 3512 TIP3 OH2 OT -0.834000 15.9994 0 + 10832 WT1 3512 TIP3 H1 HT 0.417000 1.0080 0 + 10833 WT1 3512 TIP3 H2 HT 0.417000 1.0080 0 + 10834 WT1 3513 TIP3 OH2 OT -0.834000 15.9994 0 + 10835 WT1 3513 TIP3 H1 HT 0.417000 1.0080 0 + 10836 WT1 3513 TIP3 H2 HT 0.417000 1.0080 0 + 10837 WT1 3514 TIP3 OH2 OT -0.834000 15.9994 0 + 10838 WT1 3514 TIP3 H1 HT 0.417000 1.0080 0 + 10839 WT1 3514 TIP3 H2 HT 0.417000 1.0080 0 + 10840 WT1 3515 TIP3 OH2 OT -0.834000 15.9994 0 + 10841 WT1 3515 TIP3 H1 HT 0.417000 1.0080 0 + 10842 WT1 3515 TIP3 H2 HT 0.417000 1.0080 0 + 10843 WT1 3516 TIP3 OH2 OT -0.834000 15.9994 0 + 10844 WT1 3516 TIP3 H1 HT 0.417000 1.0080 0 + 10845 WT1 3516 TIP3 H2 HT 0.417000 1.0080 0 + 10846 WT1 3517 TIP3 OH2 OT -0.834000 15.9994 0 + 10847 WT1 3517 TIP3 H1 HT 0.417000 1.0080 0 + 10848 WT1 3517 TIP3 H2 HT 0.417000 1.0080 0 + 10849 WT1 3518 TIP3 OH2 OT -0.834000 15.9994 0 + 10850 WT1 3518 TIP3 H1 HT 0.417000 1.0080 0 + 10851 WT1 3518 TIP3 H2 HT 0.417000 1.0080 0 + 10852 WT1 3519 TIP3 OH2 OT -0.834000 15.9994 0 + 10853 WT1 3519 TIP3 H1 HT 0.417000 1.0080 0 + 10854 WT1 3519 TIP3 H2 HT 0.417000 1.0080 0 + 10855 WT1 3520 TIP3 OH2 OT -0.834000 15.9994 0 + 10856 WT1 3520 TIP3 H1 HT 0.417000 1.0080 0 + 10857 WT1 3520 TIP3 H2 HT 0.417000 1.0080 0 + 10858 WT1 3521 TIP3 OH2 OT -0.834000 15.9994 0 + 10859 WT1 3521 TIP3 H1 HT 0.417000 1.0080 0 + 10860 WT1 3521 TIP3 H2 HT 0.417000 1.0080 0 + 10861 WT1 3522 TIP3 OH2 OT -0.834000 15.9994 0 + 10862 WT1 3522 TIP3 H1 HT 0.417000 1.0080 0 + 10863 WT1 3522 TIP3 H2 HT 0.417000 1.0080 0 + 10864 WT1 3523 TIP3 OH2 OT -0.834000 15.9994 0 + 10865 WT1 3523 TIP3 H1 HT 0.417000 1.0080 0 + 10866 WT1 3523 TIP3 H2 HT 0.417000 1.0080 0 + 10867 WT1 3524 TIP3 OH2 OT -0.834000 15.9994 0 + 10868 WT1 3524 TIP3 H1 HT 0.417000 1.0080 0 + 10869 WT1 3524 TIP3 H2 HT 0.417000 1.0080 0 + 10870 WT1 3525 TIP3 OH2 OT -0.834000 15.9994 0 + 10871 WT1 3525 TIP3 H1 HT 0.417000 1.0080 0 + 10872 WT1 3525 TIP3 H2 HT 0.417000 1.0080 0 + 10873 WT1 3526 TIP3 OH2 OT -0.834000 15.9994 0 + 10874 WT1 3526 TIP3 H1 HT 0.417000 1.0080 0 + 10875 WT1 3526 TIP3 H2 HT 0.417000 1.0080 0 + 10876 WT1 3527 TIP3 OH2 OT -0.834000 15.9994 0 + 10877 WT1 3527 TIP3 H1 HT 0.417000 1.0080 0 + 10878 WT1 3527 TIP3 H2 HT 0.417000 1.0080 0 + 10879 WT1 3528 TIP3 OH2 OT -0.834000 15.9994 0 + 10880 WT1 3528 TIP3 H1 HT 0.417000 1.0080 0 + 10881 WT1 3528 TIP3 H2 HT 0.417000 1.0080 0 + 10882 WT1 3529 TIP3 OH2 OT -0.834000 15.9994 0 + 10883 WT1 3529 TIP3 H1 HT 0.417000 1.0080 0 + 10884 WT1 3529 TIP3 H2 HT 0.417000 1.0080 0 + 10885 WT1 3530 TIP3 OH2 OT -0.834000 15.9994 0 + 10886 WT1 3530 TIP3 H1 HT 0.417000 1.0080 0 + 10887 WT1 3530 TIP3 H2 HT 0.417000 1.0080 0 + 10888 WT1 3532 TIP3 OH2 OT -0.834000 15.9994 0 + 10889 WT1 3532 TIP3 H1 HT 0.417000 1.0080 0 + 10890 WT1 3532 TIP3 H2 HT 0.417000 1.0080 0 + 10891 WT1 3533 TIP3 OH2 OT -0.834000 15.9994 0 + 10892 WT1 3533 TIP3 H1 HT 0.417000 1.0080 0 + 10893 WT1 3533 TIP3 H2 HT 0.417000 1.0080 0 + 10894 WT1 3534 TIP3 OH2 OT -0.834000 15.9994 0 + 10895 WT1 3534 TIP3 H1 HT 0.417000 1.0080 0 + 10896 WT1 3534 TIP3 H2 HT 0.417000 1.0080 0 + 10897 WT1 3535 TIP3 OH2 OT -0.834000 15.9994 0 + 10898 WT1 3535 TIP3 H1 HT 0.417000 1.0080 0 + 10899 WT1 3535 TIP3 H2 HT 0.417000 1.0080 0 + 10900 WT1 3536 TIP3 OH2 OT -0.834000 15.9994 0 + 10901 WT1 3536 TIP3 H1 HT 0.417000 1.0080 0 + 10902 WT1 3536 TIP3 H2 HT 0.417000 1.0080 0 + 10903 WT1 3537 TIP3 OH2 OT -0.834000 15.9994 0 + 10904 WT1 3537 TIP3 H1 HT 0.417000 1.0080 0 + 10905 WT1 3537 TIP3 H2 HT 0.417000 1.0080 0 + 10906 WT1 3538 TIP3 OH2 OT -0.834000 15.9994 0 + 10907 WT1 3538 TIP3 H1 HT 0.417000 1.0080 0 + 10908 WT1 3538 TIP3 H2 HT 0.417000 1.0080 0 + 10909 WT1 3539 TIP3 OH2 OT -0.834000 15.9994 0 + 10910 WT1 3539 TIP3 H1 HT 0.417000 1.0080 0 + 10911 WT1 3539 TIP3 H2 HT 0.417000 1.0080 0 + 10912 WT1 3540 TIP3 OH2 OT -0.834000 15.9994 0 + 10913 WT1 3540 TIP3 H1 HT 0.417000 1.0080 0 + 10914 WT1 3540 TIP3 H2 HT 0.417000 1.0080 0 + 10915 WT1 3541 TIP3 OH2 OT -0.834000 15.9994 0 + 10916 WT1 3541 TIP3 H1 HT 0.417000 1.0080 0 + 10917 WT1 3541 TIP3 H2 HT 0.417000 1.0080 0 + 10918 WT1 3542 TIP3 OH2 OT -0.834000 15.9994 0 + 10919 WT1 3542 TIP3 H1 HT 0.417000 1.0080 0 + 10920 WT1 3542 TIP3 H2 HT 0.417000 1.0080 0 + 10921 WT1 3543 TIP3 OH2 OT -0.834000 15.9994 0 + 10922 WT1 3543 TIP3 H1 HT 0.417000 1.0080 0 + 10923 WT1 3543 TIP3 H2 HT 0.417000 1.0080 0 + 10924 WT1 3544 TIP3 OH2 OT -0.834000 15.9994 0 + 10925 WT1 3544 TIP3 H1 HT 0.417000 1.0080 0 + 10926 WT1 3544 TIP3 H2 HT 0.417000 1.0080 0 + 10927 WT1 3545 TIP3 OH2 OT -0.834000 15.9994 0 + 10928 WT1 3545 TIP3 H1 HT 0.417000 1.0080 0 + 10929 WT1 3545 TIP3 H2 HT 0.417000 1.0080 0 + 10930 WT1 3546 TIP3 OH2 OT -0.834000 15.9994 0 + 10931 WT1 3546 TIP3 H1 HT 0.417000 1.0080 0 + 10932 WT1 3546 TIP3 H2 HT 0.417000 1.0080 0 + 10933 WT1 3547 TIP3 OH2 OT -0.834000 15.9994 0 + 10934 WT1 3547 TIP3 H1 HT 0.417000 1.0080 0 + 10935 WT1 3547 TIP3 H2 HT 0.417000 1.0080 0 + 10936 WT1 3548 TIP3 OH2 OT -0.834000 15.9994 0 + 10937 WT1 3548 TIP3 H1 HT 0.417000 1.0080 0 + 10938 WT1 3548 TIP3 H2 HT 0.417000 1.0080 0 + 10939 WT1 3549 TIP3 OH2 OT -0.834000 15.9994 0 + 10940 WT1 3549 TIP3 H1 HT 0.417000 1.0080 0 + 10941 WT1 3549 TIP3 H2 HT 0.417000 1.0080 0 + 10942 WT1 3550 TIP3 OH2 OT -0.834000 15.9994 0 + 10943 WT1 3550 TIP3 H1 HT 0.417000 1.0080 0 + 10944 WT1 3550 TIP3 H2 HT 0.417000 1.0080 0 + 10945 WT1 3551 TIP3 OH2 OT -0.834000 15.9994 0 + 10946 WT1 3551 TIP3 H1 HT 0.417000 1.0080 0 + 10947 WT1 3551 TIP3 H2 HT 0.417000 1.0080 0 + 10948 WT1 3552 TIP3 OH2 OT -0.834000 15.9994 0 + 10949 WT1 3552 TIP3 H1 HT 0.417000 1.0080 0 + 10950 WT1 3552 TIP3 H2 HT 0.417000 1.0080 0 + 10951 WT1 3554 TIP3 OH2 OT -0.834000 15.9994 0 + 10952 WT1 3554 TIP3 H1 HT 0.417000 1.0080 0 + 10953 WT1 3554 TIP3 H2 HT 0.417000 1.0080 0 + 10954 WT1 3555 TIP3 OH2 OT -0.834000 15.9994 0 + 10955 WT1 3555 TIP3 H1 HT 0.417000 1.0080 0 + 10956 WT1 3555 TIP3 H2 HT 0.417000 1.0080 0 + 10957 WT1 3556 TIP3 OH2 OT -0.834000 15.9994 0 + 10958 WT1 3556 TIP3 H1 HT 0.417000 1.0080 0 + 10959 WT1 3556 TIP3 H2 HT 0.417000 1.0080 0 + 10960 WT1 3557 TIP3 OH2 OT -0.834000 15.9994 0 + 10961 WT1 3557 TIP3 H1 HT 0.417000 1.0080 0 + 10962 WT1 3557 TIP3 H2 HT 0.417000 1.0080 0 + 10963 WT1 3558 TIP3 OH2 OT -0.834000 15.9994 0 + 10964 WT1 3558 TIP3 H1 HT 0.417000 1.0080 0 + 10965 WT1 3558 TIP3 H2 HT 0.417000 1.0080 0 + 10966 WT1 3559 TIP3 OH2 OT -0.834000 15.9994 0 + 10967 WT1 3559 TIP3 H1 HT 0.417000 1.0080 0 + 10968 WT1 3559 TIP3 H2 HT 0.417000 1.0080 0 + 10969 WT1 3560 TIP3 OH2 OT -0.834000 15.9994 0 + 10970 WT1 3560 TIP3 H1 HT 0.417000 1.0080 0 + 10971 WT1 3560 TIP3 H2 HT 0.417000 1.0080 0 + 10972 WT1 3561 TIP3 OH2 OT -0.834000 15.9994 0 + 10973 WT1 3561 TIP3 H1 HT 0.417000 1.0080 0 + 10974 WT1 3561 TIP3 H2 HT 0.417000 1.0080 0 + 10975 WT1 3562 TIP3 OH2 OT -0.834000 15.9994 0 + 10976 WT1 3562 TIP3 H1 HT 0.417000 1.0080 0 + 10977 WT1 3562 TIP3 H2 HT 0.417000 1.0080 0 + 10978 WT1 3563 TIP3 OH2 OT -0.834000 15.9994 0 + 10979 WT1 3563 TIP3 H1 HT 0.417000 1.0080 0 + 10980 WT1 3563 TIP3 H2 HT 0.417000 1.0080 0 + 10981 WT1 3564 TIP3 OH2 OT -0.834000 15.9994 0 + 10982 WT1 3564 TIP3 H1 HT 0.417000 1.0080 0 + 10983 WT1 3564 TIP3 H2 HT 0.417000 1.0080 0 + 10984 WT1 3565 TIP3 OH2 OT -0.834000 15.9994 0 + 10985 WT1 3565 TIP3 H1 HT 0.417000 1.0080 0 + 10986 WT1 3565 TIP3 H2 HT 0.417000 1.0080 0 + 10987 WT1 3566 TIP3 OH2 OT -0.834000 15.9994 0 + 10988 WT1 3566 TIP3 H1 HT 0.417000 1.0080 0 + 10989 WT1 3566 TIP3 H2 HT 0.417000 1.0080 0 + 10990 WT1 3567 TIP3 OH2 OT -0.834000 15.9994 0 + 10991 WT1 3567 TIP3 H1 HT 0.417000 1.0080 0 + 10992 WT1 3567 TIP3 H2 HT 0.417000 1.0080 0 + 10993 WT1 3568 TIP3 OH2 OT -0.834000 15.9994 0 + 10994 WT1 3568 TIP3 H1 HT 0.417000 1.0080 0 + 10995 WT1 3568 TIP3 H2 HT 0.417000 1.0080 0 + 10996 WT1 3569 TIP3 OH2 OT -0.834000 15.9994 0 + 10997 WT1 3569 TIP3 H1 HT 0.417000 1.0080 0 + 10998 WT1 3569 TIP3 H2 HT 0.417000 1.0080 0 + 10999 WT1 3570 TIP3 OH2 OT -0.834000 15.9994 0 + 11000 WT1 3570 TIP3 H1 HT 0.417000 1.0080 0 + 11001 WT1 3570 TIP3 H2 HT 0.417000 1.0080 0 + 11002 WT1 3571 TIP3 OH2 OT -0.834000 15.9994 0 + 11003 WT1 3571 TIP3 H1 HT 0.417000 1.0080 0 + 11004 WT1 3571 TIP3 H2 HT 0.417000 1.0080 0 + 11005 WT1 3572 TIP3 OH2 OT -0.834000 15.9994 0 + 11006 WT1 3572 TIP3 H1 HT 0.417000 1.0080 0 + 11007 WT1 3572 TIP3 H2 HT 0.417000 1.0080 0 + 11008 WT1 3573 TIP3 OH2 OT -0.834000 15.9994 0 + 11009 WT1 3573 TIP3 H1 HT 0.417000 1.0080 0 + 11010 WT1 3573 TIP3 H2 HT 0.417000 1.0080 0 + 11011 WT1 3574 TIP3 OH2 OT -0.834000 15.9994 0 + 11012 WT1 3574 TIP3 H1 HT 0.417000 1.0080 0 + 11013 WT1 3574 TIP3 H2 HT 0.417000 1.0080 0 + 11014 WT1 3575 TIP3 OH2 OT -0.834000 15.9994 0 + 11015 WT1 3575 TIP3 H1 HT 0.417000 1.0080 0 + 11016 WT1 3575 TIP3 H2 HT 0.417000 1.0080 0 + 11017 WT1 3576 TIP3 OH2 OT -0.834000 15.9994 0 + 11018 WT1 3576 TIP3 H1 HT 0.417000 1.0080 0 + 11019 WT1 3576 TIP3 H2 HT 0.417000 1.0080 0 + 11020 WT1 3578 TIP3 OH2 OT -0.834000 15.9994 0 + 11021 WT1 3578 TIP3 H1 HT 0.417000 1.0080 0 + 11022 WT1 3578 TIP3 H2 HT 0.417000 1.0080 0 + 11023 WT1 3579 TIP3 OH2 OT -0.834000 15.9994 0 + 11024 WT1 3579 TIP3 H1 HT 0.417000 1.0080 0 + 11025 WT1 3579 TIP3 H2 HT 0.417000 1.0080 0 + 11026 WT1 3580 TIP3 OH2 OT -0.834000 15.9994 0 + 11027 WT1 3580 TIP3 H1 HT 0.417000 1.0080 0 + 11028 WT1 3580 TIP3 H2 HT 0.417000 1.0080 0 + 11029 WT1 3581 TIP3 OH2 OT -0.834000 15.9994 0 + 11030 WT1 3581 TIP3 H1 HT 0.417000 1.0080 0 + 11031 WT1 3581 TIP3 H2 HT 0.417000 1.0080 0 + 11032 WT1 3582 TIP3 OH2 OT -0.834000 15.9994 0 + 11033 WT1 3582 TIP3 H1 HT 0.417000 1.0080 0 + 11034 WT1 3582 TIP3 H2 HT 0.417000 1.0080 0 + 11035 WT1 3583 TIP3 OH2 OT -0.834000 15.9994 0 + 11036 WT1 3583 TIP3 H1 HT 0.417000 1.0080 0 + 11037 WT1 3583 TIP3 H2 HT 0.417000 1.0080 0 + 11038 WT1 3584 TIP3 OH2 OT -0.834000 15.9994 0 + 11039 WT1 3584 TIP3 H1 HT 0.417000 1.0080 0 + 11040 WT1 3584 TIP3 H2 HT 0.417000 1.0080 0 + 11041 WT1 3585 TIP3 OH2 OT -0.834000 15.9994 0 + 11042 WT1 3585 TIP3 H1 HT 0.417000 1.0080 0 + 11043 WT1 3585 TIP3 H2 HT 0.417000 1.0080 0 + 11044 WT1 3586 TIP3 OH2 OT -0.834000 15.9994 0 + 11045 WT1 3586 TIP3 H1 HT 0.417000 1.0080 0 + 11046 WT1 3586 TIP3 H2 HT 0.417000 1.0080 0 + 11047 WT1 3587 TIP3 OH2 OT -0.834000 15.9994 0 + 11048 WT1 3587 TIP3 H1 HT 0.417000 1.0080 0 + 11049 WT1 3587 TIP3 H2 HT 0.417000 1.0080 0 + 11050 WT1 3588 TIP3 OH2 OT -0.834000 15.9994 0 + 11051 WT1 3588 TIP3 H1 HT 0.417000 1.0080 0 + 11052 WT1 3588 TIP3 H2 HT 0.417000 1.0080 0 + 11053 WT1 3589 TIP3 OH2 OT -0.834000 15.9994 0 + 11054 WT1 3589 TIP3 H1 HT 0.417000 1.0080 0 + 11055 WT1 3589 TIP3 H2 HT 0.417000 1.0080 0 + 11056 WT1 3590 TIP3 OH2 OT -0.834000 15.9994 0 + 11057 WT1 3590 TIP3 H1 HT 0.417000 1.0080 0 + 11058 WT1 3590 TIP3 H2 HT 0.417000 1.0080 0 + 11059 WT1 3591 TIP3 OH2 OT -0.834000 15.9994 0 + 11060 WT1 3591 TIP3 H1 HT 0.417000 1.0080 0 + 11061 WT1 3591 TIP3 H2 HT 0.417000 1.0080 0 + 11062 WT1 3592 TIP3 OH2 OT -0.834000 15.9994 0 + 11063 WT1 3592 TIP3 H1 HT 0.417000 1.0080 0 + 11064 WT1 3592 TIP3 H2 HT 0.417000 1.0080 0 + 11065 WT1 3593 TIP3 OH2 OT -0.834000 15.9994 0 + 11066 WT1 3593 TIP3 H1 HT 0.417000 1.0080 0 + 11067 WT1 3593 TIP3 H2 HT 0.417000 1.0080 0 + 11068 WT1 3594 TIP3 OH2 OT -0.834000 15.9994 0 + 11069 WT1 3594 TIP3 H1 HT 0.417000 1.0080 0 + 11070 WT1 3594 TIP3 H2 HT 0.417000 1.0080 0 + 11071 WT1 3595 TIP3 OH2 OT -0.834000 15.9994 0 + 11072 WT1 3595 TIP3 H1 HT 0.417000 1.0080 0 + 11073 WT1 3595 TIP3 H2 HT 0.417000 1.0080 0 + 11074 WT1 3596 TIP3 OH2 OT -0.834000 15.9994 0 + 11075 WT1 3596 TIP3 H1 HT 0.417000 1.0080 0 + 11076 WT1 3596 TIP3 H2 HT 0.417000 1.0080 0 + 11077 WT1 3597 TIP3 OH2 OT -0.834000 15.9994 0 + 11078 WT1 3597 TIP3 H1 HT 0.417000 1.0080 0 + 11079 WT1 3597 TIP3 H2 HT 0.417000 1.0080 0 + 11080 WT1 3598 TIP3 OH2 OT -0.834000 15.9994 0 + 11081 WT1 3598 TIP3 H1 HT 0.417000 1.0080 0 + 11082 WT1 3598 TIP3 H2 HT 0.417000 1.0080 0 + 11083 WT1 3599 TIP3 OH2 OT -0.834000 15.9994 0 + 11084 WT1 3599 TIP3 H1 HT 0.417000 1.0080 0 + 11085 WT1 3599 TIP3 H2 HT 0.417000 1.0080 0 + 11086 WT1 3602 TIP3 OH2 OT -0.834000 15.9994 0 + 11087 WT1 3602 TIP3 H1 HT 0.417000 1.0080 0 + 11088 WT1 3602 TIP3 H2 HT 0.417000 1.0080 0 + 11089 WT1 3603 TIP3 OH2 OT -0.834000 15.9994 0 + 11090 WT1 3603 TIP3 H1 HT 0.417000 1.0080 0 + 11091 WT1 3603 TIP3 H2 HT 0.417000 1.0080 0 + 11092 WT1 3605 TIP3 OH2 OT -0.834000 15.9994 0 + 11093 WT1 3605 TIP3 H1 HT 0.417000 1.0080 0 + 11094 WT1 3605 TIP3 H2 HT 0.417000 1.0080 0 + 11095 WT1 3606 TIP3 OH2 OT -0.834000 15.9994 0 + 11096 WT1 3606 TIP3 H1 HT 0.417000 1.0080 0 + 11097 WT1 3606 TIP3 H2 HT 0.417000 1.0080 0 + 11098 WT1 3607 TIP3 OH2 OT -0.834000 15.9994 0 + 11099 WT1 3607 TIP3 H1 HT 0.417000 1.0080 0 + 11100 WT1 3607 TIP3 H2 HT 0.417000 1.0080 0 + 11101 WT1 3608 TIP3 OH2 OT -0.834000 15.9994 0 + 11102 WT1 3608 TIP3 H1 HT 0.417000 1.0080 0 + 11103 WT1 3608 TIP3 H2 HT 0.417000 1.0080 0 + 11104 WT1 3609 TIP3 OH2 OT -0.834000 15.9994 0 + 11105 WT1 3609 TIP3 H1 HT 0.417000 1.0080 0 + 11106 WT1 3609 TIP3 H2 HT 0.417000 1.0080 0 + 11107 WT1 3610 TIP3 OH2 OT -0.834000 15.9994 0 + 11108 WT1 3610 TIP3 H1 HT 0.417000 1.0080 0 + 11109 WT1 3610 TIP3 H2 HT 0.417000 1.0080 0 + 11110 WT1 3611 TIP3 OH2 OT -0.834000 15.9994 0 + 11111 WT1 3611 TIP3 H1 HT 0.417000 1.0080 0 + 11112 WT1 3611 TIP3 H2 HT 0.417000 1.0080 0 + 11113 WT1 3612 TIP3 OH2 OT -0.834000 15.9994 0 + 11114 WT1 3612 TIP3 H1 HT 0.417000 1.0080 0 + 11115 WT1 3612 TIP3 H2 HT 0.417000 1.0080 0 + 11116 WT1 3613 TIP3 OH2 OT -0.834000 15.9994 0 + 11117 WT1 3613 TIP3 H1 HT 0.417000 1.0080 0 + 11118 WT1 3613 TIP3 H2 HT 0.417000 1.0080 0 + 11119 WT1 3614 TIP3 OH2 OT -0.834000 15.9994 0 + 11120 WT1 3614 TIP3 H1 HT 0.417000 1.0080 0 + 11121 WT1 3614 TIP3 H2 HT 0.417000 1.0080 0 + 11122 WT1 3615 TIP3 OH2 OT -0.834000 15.9994 0 + 11123 WT1 3615 TIP3 H1 HT 0.417000 1.0080 0 + 11124 WT1 3615 TIP3 H2 HT 0.417000 1.0080 0 + 11125 WT1 3616 TIP3 OH2 OT -0.834000 15.9994 0 + 11126 WT1 3616 TIP3 H1 HT 0.417000 1.0080 0 + 11127 WT1 3616 TIP3 H2 HT 0.417000 1.0080 0 + 11128 WT1 3618 TIP3 OH2 OT -0.834000 15.9994 0 + 11129 WT1 3618 TIP3 H1 HT 0.417000 1.0080 0 + 11130 WT1 3618 TIP3 H2 HT 0.417000 1.0080 0 + 11131 WT1 3619 TIP3 OH2 OT -0.834000 15.9994 0 + 11132 WT1 3619 TIP3 H1 HT 0.417000 1.0080 0 + 11133 WT1 3619 TIP3 H2 HT 0.417000 1.0080 0 + 11134 WT1 3620 TIP3 OH2 OT -0.834000 15.9994 0 + 11135 WT1 3620 TIP3 H1 HT 0.417000 1.0080 0 + 11136 WT1 3620 TIP3 H2 HT 0.417000 1.0080 0 + 11137 WT1 3621 TIP3 OH2 OT -0.834000 15.9994 0 + 11138 WT1 3621 TIP3 H1 HT 0.417000 1.0080 0 + 11139 WT1 3621 TIP3 H2 HT 0.417000 1.0080 0 + 11140 WT1 3622 TIP3 OH2 OT -0.834000 15.9994 0 + 11141 WT1 3622 TIP3 H1 HT 0.417000 1.0080 0 + 11142 WT1 3622 TIP3 H2 HT 0.417000 1.0080 0 + 11143 WT1 3623 TIP3 OH2 OT -0.834000 15.9994 0 + 11144 WT1 3623 TIP3 H1 HT 0.417000 1.0080 0 + 11145 WT1 3623 TIP3 H2 HT 0.417000 1.0080 0 + 11146 WT1 3624 TIP3 OH2 OT -0.834000 15.9994 0 + 11147 WT1 3624 TIP3 H1 HT 0.417000 1.0080 0 + 11148 WT1 3624 TIP3 H2 HT 0.417000 1.0080 0 + 11149 WT1 3626 TIP3 OH2 OT -0.834000 15.9994 0 + 11150 WT1 3626 TIP3 H1 HT 0.417000 1.0080 0 + 11151 WT1 3626 TIP3 H2 HT 0.417000 1.0080 0 + 11152 WT1 3627 TIP3 OH2 OT -0.834000 15.9994 0 + 11153 WT1 3627 TIP3 H1 HT 0.417000 1.0080 0 + 11154 WT1 3627 TIP3 H2 HT 0.417000 1.0080 0 + 11155 WT1 3628 TIP3 OH2 OT -0.834000 15.9994 0 + 11156 WT1 3628 TIP3 H1 HT 0.417000 1.0080 0 + 11157 WT1 3628 TIP3 H2 HT 0.417000 1.0080 0 + 11158 WT1 3629 TIP3 OH2 OT -0.834000 15.9994 0 + 11159 WT1 3629 TIP3 H1 HT 0.417000 1.0080 0 + 11160 WT1 3629 TIP3 H2 HT 0.417000 1.0080 0 + 11161 WT1 3630 TIP3 OH2 OT -0.834000 15.9994 0 + 11162 WT1 3630 TIP3 H1 HT 0.417000 1.0080 0 + 11163 WT1 3630 TIP3 H2 HT 0.417000 1.0080 0 + 11164 WT1 3631 TIP3 OH2 OT -0.834000 15.9994 0 + 11165 WT1 3631 TIP3 H1 HT 0.417000 1.0080 0 + 11166 WT1 3631 TIP3 H2 HT 0.417000 1.0080 0 + 11167 WT1 3632 TIP3 OH2 OT -0.834000 15.9994 0 + 11168 WT1 3632 TIP3 H1 HT 0.417000 1.0080 0 + 11169 WT1 3632 TIP3 H2 HT 0.417000 1.0080 0 + 11170 WT1 3633 TIP3 OH2 OT -0.834000 15.9994 0 + 11171 WT1 3633 TIP3 H1 HT 0.417000 1.0080 0 + 11172 WT1 3633 TIP3 H2 HT 0.417000 1.0080 0 + 11173 WT1 3635 TIP3 OH2 OT -0.834000 15.9994 0 + 11174 WT1 3635 TIP3 H1 HT 0.417000 1.0080 0 + 11175 WT1 3635 TIP3 H2 HT 0.417000 1.0080 0 + 11176 WT1 3636 TIP3 OH2 OT -0.834000 15.9994 0 + 11177 WT1 3636 TIP3 H1 HT 0.417000 1.0080 0 + 11178 WT1 3636 TIP3 H2 HT 0.417000 1.0080 0 + 11179 WT1 3637 TIP3 OH2 OT -0.834000 15.9994 0 + 11180 WT1 3637 TIP3 H1 HT 0.417000 1.0080 0 + 11181 WT1 3637 TIP3 H2 HT 0.417000 1.0080 0 + 11182 WT1 3638 TIP3 OH2 OT -0.834000 15.9994 0 + 11183 WT1 3638 TIP3 H1 HT 0.417000 1.0080 0 + 11184 WT1 3638 TIP3 H2 HT 0.417000 1.0080 0 + 11185 WT1 3641 TIP3 OH2 OT -0.834000 15.9994 0 + 11186 WT1 3641 TIP3 H1 HT 0.417000 1.0080 0 + 11187 WT1 3641 TIP3 H2 HT 0.417000 1.0080 0 + 11188 WT1 3642 TIP3 OH2 OT -0.834000 15.9994 0 + 11189 WT1 3642 TIP3 H1 HT 0.417000 1.0080 0 + 11190 WT1 3642 TIP3 H2 HT 0.417000 1.0080 0 + 11191 WT1 3643 TIP3 OH2 OT -0.834000 15.9994 0 + 11192 WT1 3643 TIP3 H1 HT 0.417000 1.0080 0 + 11193 WT1 3643 TIP3 H2 HT 0.417000 1.0080 0 + 11194 WT1 3644 TIP3 OH2 OT -0.834000 15.9994 0 + 11195 WT1 3644 TIP3 H1 HT 0.417000 1.0080 0 + 11196 WT1 3644 TIP3 H2 HT 0.417000 1.0080 0 + 11197 WT1 3645 TIP3 OH2 OT -0.834000 15.9994 0 + 11198 WT1 3645 TIP3 H1 HT 0.417000 1.0080 0 + 11199 WT1 3645 TIP3 H2 HT 0.417000 1.0080 0 + 11200 WT1 3646 TIP3 OH2 OT -0.834000 15.9994 0 + 11201 WT1 3646 TIP3 H1 HT 0.417000 1.0080 0 + 11202 WT1 3646 TIP3 H2 HT 0.417000 1.0080 0 + 11203 WT1 3647 TIP3 OH2 OT -0.834000 15.9994 0 + 11204 WT1 3647 TIP3 H1 HT 0.417000 1.0080 0 + 11205 WT1 3647 TIP3 H2 HT 0.417000 1.0080 0 + 11206 WT1 3648 TIP3 OH2 OT -0.834000 15.9994 0 + 11207 WT1 3648 TIP3 H1 HT 0.417000 1.0080 0 + 11208 WT1 3648 TIP3 H2 HT 0.417000 1.0080 0 + 11209 WT1 3649 TIP3 OH2 OT -0.834000 15.9994 0 + 11210 WT1 3649 TIP3 H1 HT 0.417000 1.0080 0 + 11211 WT1 3649 TIP3 H2 HT 0.417000 1.0080 0 + 11212 WT1 3650 TIP3 OH2 OT -0.834000 15.9994 0 + 11213 WT1 3650 TIP3 H1 HT 0.417000 1.0080 0 + 11214 WT1 3650 TIP3 H2 HT 0.417000 1.0080 0 + 11215 WT1 3651 TIP3 OH2 OT -0.834000 15.9994 0 + 11216 WT1 3651 TIP3 H1 HT 0.417000 1.0080 0 + 11217 WT1 3651 TIP3 H2 HT 0.417000 1.0080 0 + 11218 WT1 3652 TIP3 OH2 OT -0.834000 15.9994 0 + 11219 WT1 3652 TIP3 H1 HT 0.417000 1.0080 0 + 11220 WT1 3652 TIP3 H2 HT 0.417000 1.0080 0 + 11221 WT1 3653 TIP3 OH2 OT -0.834000 15.9994 0 + 11222 WT1 3653 TIP3 H1 HT 0.417000 1.0080 0 + 11223 WT1 3653 TIP3 H2 HT 0.417000 1.0080 0 + 11224 WT1 3654 TIP3 OH2 OT -0.834000 15.9994 0 + 11225 WT1 3654 TIP3 H1 HT 0.417000 1.0080 0 + 11226 WT1 3654 TIP3 H2 HT 0.417000 1.0080 0 + 11227 WT1 3655 TIP3 OH2 OT -0.834000 15.9994 0 + 11228 WT1 3655 TIP3 H1 HT 0.417000 1.0080 0 + 11229 WT1 3655 TIP3 H2 HT 0.417000 1.0080 0 + 11230 WT1 3656 TIP3 OH2 OT -0.834000 15.9994 0 + 11231 WT1 3656 TIP3 H1 HT 0.417000 1.0080 0 + 11232 WT1 3656 TIP3 H2 HT 0.417000 1.0080 0 + 11233 WT1 3657 TIP3 OH2 OT -0.834000 15.9994 0 + 11234 WT1 3657 TIP3 H1 HT 0.417000 1.0080 0 + 11235 WT1 3657 TIP3 H2 HT 0.417000 1.0080 0 + 11236 WT1 3660 TIP3 OH2 OT -0.834000 15.9994 0 + 11237 WT1 3660 TIP3 H1 HT 0.417000 1.0080 0 + 11238 WT1 3660 TIP3 H2 HT 0.417000 1.0080 0 + 11239 WT1 3661 TIP3 OH2 OT -0.834000 15.9994 0 + 11240 WT1 3661 TIP3 H1 HT 0.417000 1.0080 0 + 11241 WT1 3661 TIP3 H2 HT 0.417000 1.0080 0 + 11242 WT1 3662 TIP3 OH2 OT -0.834000 15.9994 0 + 11243 WT1 3662 TIP3 H1 HT 0.417000 1.0080 0 + 11244 WT1 3662 TIP3 H2 HT 0.417000 1.0080 0 + 11245 WT1 3665 TIP3 OH2 OT -0.834000 15.9994 0 + 11246 WT1 3665 TIP3 H1 HT 0.417000 1.0080 0 + 11247 WT1 3665 TIP3 H2 HT 0.417000 1.0080 0 + 11248 WT1 3666 TIP3 OH2 OT -0.834000 15.9994 0 + 11249 WT1 3666 TIP3 H1 HT 0.417000 1.0080 0 + 11250 WT1 3666 TIP3 H2 HT 0.417000 1.0080 0 + 11251 WT1 3667 TIP3 OH2 OT -0.834000 15.9994 0 + 11252 WT1 3667 TIP3 H1 HT 0.417000 1.0080 0 + 11253 WT1 3667 TIP3 H2 HT 0.417000 1.0080 0 + 11254 WT1 3668 TIP3 OH2 OT -0.834000 15.9994 0 + 11255 WT1 3668 TIP3 H1 HT 0.417000 1.0080 0 + 11256 WT1 3668 TIP3 H2 HT 0.417000 1.0080 0 + 11257 WT1 3669 TIP3 OH2 OT -0.834000 15.9994 0 + 11258 WT1 3669 TIP3 H1 HT 0.417000 1.0080 0 + 11259 WT1 3669 TIP3 H2 HT 0.417000 1.0080 0 + 11260 WT1 3670 TIP3 OH2 OT -0.834000 15.9994 0 + 11261 WT1 3670 TIP3 H1 HT 0.417000 1.0080 0 + 11262 WT1 3670 TIP3 H2 HT 0.417000 1.0080 0 + 11263 WT1 3671 TIP3 OH2 OT -0.834000 15.9994 0 + 11264 WT1 3671 TIP3 H1 HT 0.417000 1.0080 0 + 11265 WT1 3671 TIP3 H2 HT 0.417000 1.0080 0 + 11266 WT1 3672 TIP3 OH2 OT -0.834000 15.9994 0 + 11267 WT1 3672 TIP3 H1 HT 0.417000 1.0080 0 + 11268 WT1 3672 TIP3 H2 HT 0.417000 1.0080 0 + 11269 WT1 3673 TIP3 OH2 OT -0.834000 15.9994 0 + 11270 WT1 3673 TIP3 H1 HT 0.417000 1.0080 0 + 11271 WT1 3673 TIP3 H2 HT 0.417000 1.0080 0 + 11272 WT1 3674 TIP3 OH2 OT -0.834000 15.9994 0 + 11273 WT1 3674 TIP3 H1 HT 0.417000 1.0080 0 + 11274 WT1 3674 TIP3 H2 HT 0.417000 1.0080 0 + 11275 WT1 3676 TIP3 OH2 OT -0.834000 15.9994 0 + 11276 WT1 3676 TIP3 H1 HT 0.417000 1.0080 0 + 11277 WT1 3676 TIP3 H2 HT 0.417000 1.0080 0 + 11278 WT1 3677 TIP3 OH2 OT -0.834000 15.9994 0 + 11279 WT1 3677 TIP3 H1 HT 0.417000 1.0080 0 + 11280 WT1 3677 TIP3 H2 HT 0.417000 1.0080 0 + 11281 WT1 3680 TIP3 OH2 OT -0.834000 15.9994 0 + 11282 WT1 3680 TIP3 H1 HT 0.417000 1.0080 0 + 11283 WT1 3680 TIP3 H2 HT 0.417000 1.0080 0 + 11284 WT1 3681 TIP3 OH2 OT -0.834000 15.9994 0 + 11285 WT1 3681 TIP3 H1 HT 0.417000 1.0080 0 + 11286 WT1 3681 TIP3 H2 HT 0.417000 1.0080 0 + 11287 WT1 3682 TIP3 OH2 OT -0.834000 15.9994 0 + 11288 WT1 3682 TIP3 H1 HT 0.417000 1.0080 0 + 11289 WT1 3682 TIP3 H2 HT 0.417000 1.0080 0 + 11290 WT1 3683 TIP3 OH2 OT -0.834000 15.9994 0 + 11291 WT1 3683 TIP3 H1 HT 0.417000 1.0080 0 + 11292 WT1 3683 TIP3 H2 HT 0.417000 1.0080 0 + 11293 WT1 3686 TIP3 OH2 OT -0.834000 15.9994 0 + 11294 WT1 3686 TIP3 H1 HT 0.417000 1.0080 0 + 11295 WT1 3686 TIP3 H2 HT 0.417000 1.0080 0 + 11296 WT1 3687 TIP3 OH2 OT -0.834000 15.9994 0 + 11297 WT1 3687 TIP3 H1 HT 0.417000 1.0080 0 + 11298 WT1 3687 TIP3 H2 HT 0.417000 1.0080 0 + 11299 WT1 3689 TIP3 OH2 OT -0.834000 15.9994 0 + 11300 WT1 3689 TIP3 H1 HT 0.417000 1.0080 0 + 11301 WT1 3689 TIP3 H2 HT 0.417000 1.0080 0 + 11302 WT1 3690 TIP3 OH2 OT -0.834000 15.9994 0 + 11303 WT1 3690 TIP3 H1 HT 0.417000 1.0080 0 + 11304 WT1 3690 TIP3 H2 HT 0.417000 1.0080 0 + 11305 WT1 3691 TIP3 OH2 OT -0.834000 15.9994 0 + 11306 WT1 3691 TIP3 H1 HT 0.417000 1.0080 0 + 11307 WT1 3691 TIP3 H2 HT 0.417000 1.0080 0 + 11308 WT1 3692 TIP3 OH2 OT -0.834000 15.9994 0 + 11309 WT1 3692 TIP3 H1 HT 0.417000 1.0080 0 + 11310 WT1 3692 TIP3 H2 HT 0.417000 1.0080 0 + 11311 WT1 3693 TIP3 OH2 OT -0.834000 15.9994 0 + 11312 WT1 3693 TIP3 H1 HT 0.417000 1.0080 0 + 11313 WT1 3693 TIP3 H2 HT 0.417000 1.0080 0 + 11314 WT1 3694 TIP3 OH2 OT -0.834000 15.9994 0 + 11315 WT1 3694 TIP3 H1 HT 0.417000 1.0080 0 + 11316 WT1 3694 TIP3 H2 HT 0.417000 1.0080 0 + 11317 WT1 3695 TIP3 OH2 OT -0.834000 15.9994 0 + 11318 WT1 3695 TIP3 H1 HT 0.417000 1.0080 0 + 11319 WT1 3695 TIP3 H2 HT 0.417000 1.0080 0 + 11320 WT1 3696 TIP3 OH2 OT -0.834000 15.9994 0 + 11321 WT1 3696 TIP3 H1 HT 0.417000 1.0080 0 + 11322 WT1 3696 TIP3 H2 HT 0.417000 1.0080 0 + 11323 WT1 3697 TIP3 OH2 OT -0.834000 15.9994 0 + 11324 WT1 3697 TIP3 H1 HT 0.417000 1.0080 0 + 11325 WT1 3697 TIP3 H2 HT 0.417000 1.0080 0 + 11326 WT1 3698 TIP3 OH2 OT -0.834000 15.9994 0 + 11327 WT1 3698 TIP3 H1 HT 0.417000 1.0080 0 + 11328 WT1 3698 TIP3 H2 HT 0.417000 1.0080 0 + 11329 WT1 3699 TIP3 OH2 OT -0.834000 15.9994 0 + 11330 WT1 3699 TIP3 H1 HT 0.417000 1.0080 0 + 11331 WT1 3699 TIP3 H2 HT 0.417000 1.0080 0 + 11332 WT1 3700 TIP3 OH2 OT -0.834000 15.9994 0 + 11333 WT1 3700 TIP3 H1 HT 0.417000 1.0080 0 + 11334 WT1 3700 TIP3 H2 HT 0.417000 1.0080 0 + 11335 WT1 3701 TIP3 OH2 OT -0.834000 15.9994 0 + 11336 WT1 3701 TIP3 H1 HT 0.417000 1.0080 0 + 11337 WT1 3701 TIP3 H2 HT 0.417000 1.0080 0 + 11338 WT1 3702 TIP3 OH2 OT -0.834000 15.9994 0 + 11339 WT1 3702 TIP3 H1 HT 0.417000 1.0080 0 + 11340 WT1 3702 TIP3 H2 HT 0.417000 1.0080 0 + 11341 WT1 3704 TIP3 OH2 OT -0.834000 15.9994 0 + 11342 WT1 3704 TIP3 H1 HT 0.417000 1.0080 0 + 11343 WT1 3704 TIP3 H2 HT 0.417000 1.0080 0 + 11344 WT1 3706 TIP3 OH2 OT -0.834000 15.9994 0 + 11345 WT1 3706 TIP3 H1 HT 0.417000 1.0080 0 + 11346 WT1 3706 TIP3 H2 HT 0.417000 1.0080 0 + 11347 WT1 3711 TIP3 OH2 OT -0.834000 15.9994 0 + 11348 WT1 3711 TIP3 H1 HT 0.417000 1.0080 0 + 11349 WT1 3711 TIP3 H2 HT 0.417000 1.0080 0 + 11350 WT1 3712 TIP3 OH2 OT -0.834000 15.9994 0 + 11351 WT1 3712 TIP3 H1 HT 0.417000 1.0080 0 + 11352 WT1 3712 TIP3 H2 HT 0.417000 1.0080 0 + 11353 WT1 3713 TIP3 OH2 OT -0.834000 15.9994 0 + 11354 WT1 3713 TIP3 H1 HT 0.417000 1.0080 0 + 11355 WT1 3713 TIP3 H2 HT 0.417000 1.0080 0 + 11356 WT1 3714 TIP3 OH2 OT -0.834000 15.9994 0 + 11357 WT1 3714 TIP3 H1 HT 0.417000 1.0080 0 + 11358 WT1 3714 TIP3 H2 HT 0.417000 1.0080 0 + 11359 WT1 3715 TIP3 OH2 OT -0.834000 15.9994 0 + 11360 WT1 3715 TIP3 H1 HT 0.417000 1.0080 0 + 11361 WT1 3715 TIP3 H2 HT 0.417000 1.0080 0 + 11362 WT1 3716 TIP3 OH2 OT -0.834000 15.9994 0 + 11363 WT1 3716 TIP3 H1 HT 0.417000 1.0080 0 + 11364 WT1 3716 TIP3 H2 HT 0.417000 1.0080 0 + 11365 WT1 3717 TIP3 OH2 OT -0.834000 15.9994 0 + 11366 WT1 3717 TIP3 H1 HT 0.417000 1.0080 0 + 11367 WT1 3717 TIP3 H2 HT 0.417000 1.0080 0 + 11368 WT1 3718 TIP3 OH2 OT -0.834000 15.9994 0 + 11369 WT1 3718 TIP3 H1 HT 0.417000 1.0080 0 + 11370 WT1 3718 TIP3 H2 HT 0.417000 1.0080 0 + 11371 WT1 3719 TIP3 OH2 OT -0.834000 15.9994 0 + 11372 WT1 3719 TIP3 H1 HT 0.417000 1.0080 0 + 11373 WT1 3719 TIP3 H2 HT 0.417000 1.0080 0 + 11374 WT1 3720 TIP3 OH2 OT -0.834000 15.9994 0 + 11375 WT1 3720 TIP3 H1 HT 0.417000 1.0080 0 + 11376 WT1 3720 TIP3 H2 HT 0.417000 1.0080 0 + 11377 WT1 3721 TIP3 OH2 OT -0.834000 15.9994 0 + 11378 WT1 3721 TIP3 H1 HT 0.417000 1.0080 0 + 11379 WT1 3721 TIP3 H2 HT 0.417000 1.0080 0 + 11380 WT1 3722 TIP3 OH2 OT -0.834000 15.9994 0 + 11381 WT1 3722 TIP3 H1 HT 0.417000 1.0080 0 + 11382 WT1 3722 TIP3 H2 HT 0.417000 1.0080 0 + 11383 WT1 3723 TIP3 OH2 OT -0.834000 15.9994 0 + 11384 WT1 3723 TIP3 H1 HT 0.417000 1.0080 0 + 11385 WT1 3723 TIP3 H2 HT 0.417000 1.0080 0 + 11386 WT1 3727 TIP3 OH2 OT -0.834000 15.9994 0 + 11387 WT1 3727 TIP3 H1 HT 0.417000 1.0080 0 + 11388 WT1 3727 TIP3 H2 HT 0.417000 1.0080 0 + 11389 WT1 3728 TIP3 OH2 OT -0.834000 15.9994 0 + 11390 WT1 3728 TIP3 H1 HT 0.417000 1.0080 0 + 11391 WT1 3728 TIP3 H2 HT 0.417000 1.0080 0 + 11392 WT1 3732 TIP3 OH2 OT -0.834000 15.9994 0 + 11393 WT1 3732 TIP3 H1 HT 0.417000 1.0080 0 + 11394 WT1 3732 TIP3 H2 HT 0.417000 1.0080 0 + 11395 WT1 3733 TIP3 OH2 OT -0.834000 15.9994 0 + 11396 WT1 3733 TIP3 H1 HT 0.417000 1.0080 0 + 11397 WT1 3733 TIP3 H2 HT 0.417000 1.0080 0 + 11398 WT1 3734 TIP3 OH2 OT -0.834000 15.9994 0 + 11399 WT1 3734 TIP3 H1 HT 0.417000 1.0080 0 + 11400 WT1 3734 TIP3 H2 HT 0.417000 1.0080 0 + 11401 WT1 3735 TIP3 OH2 OT -0.834000 15.9994 0 + 11402 WT1 3735 TIP3 H1 HT 0.417000 1.0080 0 + 11403 WT1 3735 TIP3 H2 HT 0.417000 1.0080 0 + 11404 WT1 3736 TIP3 OH2 OT -0.834000 15.9994 0 + 11405 WT1 3736 TIP3 H1 HT 0.417000 1.0080 0 + 11406 WT1 3736 TIP3 H2 HT 0.417000 1.0080 0 + 11407 WT1 3737 TIP3 OH2 OT -0.834000 15.9994 0 + 11408 WT1 3737 TIP3 H1 HT 0.417000 1.0080 0 + 11409 WT1 3737 TIP3 H2 HT 0.417000 1.0080 0 + 11410 WT1 3739 TIP3 OH2 OT -0.834000 15.9994 0 + 11411 WT1 3739 TIP3 H1 HT 0.417000 1.0080 0 + 11412 WT1 3739 TIP3 H2 HT 0.417000 1.0080 0 + 11413 WT1 3740 TIP3 OH2 OT -0.834000 15.9994 0 + 11414 WT1 3740 TIP3 H1 HT 0.417000 1.0080 0 + 11415 WT1 3740 TIP3 H2 HT 0.417000 1.0080 0 + 11416 WT1 3741 TIP3 OH2 OT -0.834000 15.9994 0 + 11417 WT1 3741 TIP3 H1 HT 0.417000 1.0080 0 + 11418 WT1 3741 TIP3 H2 HT 0.417000 1.0080 0 + 11419 WT1 3742 TIP3 OH2 OT -0.834000 15.9994 0 + 11420 WT1 3742 TIP3 H1 HT 0.417000 1.0080 0 + 11421 WT1 3742 TIP3 H2 HT 0.417000 1.0080 0 + 11422 WT1 3746 TIP3 OH2 OT -0.834000 15.9994 0 + 11423 WT1 3746 TIP3 H1 HT 0.417000 1.0080 0 + 11424 WT1 3746 TIP3 H2 HT 0.417000 1.0080 0 + 11425 WT1 3748 TIP3 OH2 OT -0.834000 15.9994 0 + 11426 WT1 3748 TIP3 H1 HT 0.417000 1.0080 0 + 11427 WT1 3748 TIP3 H2 HT 0.417000 1.0080 0 + 11428 WT1 3750 TIP3 OH2 OT -0.834000 15.9994 0 + 11429 WT1 3750 TIP3 H1 HT 0.417000 1.0080 0 + 11430 WT1 3750 TIP3 H2 HT 0.417000 1.0080 0 + 11431 WT1 3751 TIP3 OH2 OT -0.834000 15.9994 0 + 11432 WT1 3751 TIP3 H1 HT 0.417000 1.0080 0 + 11433 WT1 3751 TIP3 H2 HT 0.417000 1.0080 0 + 11434 WT1 3752 TIP3 OH2 OT -0.834000 15.9994 0 + 11435 WT1 3752 TIP3 H1 HT 0.417000 1.0080 0 + 11436 WT1 3752 TIP3 H2 HT 0.417000 1.0080 0 + 11437 WT1 3753 TIP3 OH2 OT -0.834000 15.9994 0 + 11438 WT1 3753 TIP3 H1 HT 0.417000 1.0080 0 + 11439 WT1 3753 TIP3 H2 HT 0.417000 1.0080 0 + 11440 WT1 3754 TIP3 OH2 OT -0.834000 15.9994 0 + 11441 WT1 3754 TIP3 H1 HT 0.417000 1.0080 0 + 11442 WT1 3754 TIP3 H2 HT 0.417000 1.0080 0 + 11443 WT1 3755 TIP3 OH2 OT -0.834000 15.9994 0 + 11444 WT1 3755 TIP3 H1 HT 0.417000 1.0080 0 + 11445 WT1 3755 TIP3 H2 HT 0.417000 1.0080 0 + 11446 WT1 3756 TIP3 OH2 OT -0.834000 15.9994 0 + 11447 WT1 3756 TIP3 H1 HT 0.417000 1.0080 0 + 11448 WT1 3756 TIP3 H2 HT 0.417000 1.0080 0 + 11449 WT1 3757 TIP3 OH2 OT -0.834000 15.9994 0 + 11450 WT1 3757 TIP3 H1 HT 0.417000 1.0080 0 + 11451 WT1 3757 TIP3 H2 HT 0.417000 1.0080 0 + 11452 WT1 3758 TIP3 OH2 OT -0.834000 15.9994 0 + 11453 WT1 3758 TIP3 H1 HT 0.417000 1.0080 0 + 11454 WT1 3758 TIP3 H2 HT 0.417000 1.0080 0 + 11455 WT1 3760 TIP3 OH2 OT -0.834000 15.9994 0 + 11456 WT1 3760 TIP3 H1 HT 0.417000 1.0080 0 + 11457 WT1 3760 TIP3 H2 HT 0.417000 1.0080 0 + 11458 WT1 3762 TIP3 OH2 OT -0.834000 15.9994 0 + 11459 WT1 3762 TIP3 H1 HT 0.417000 1.0080 0 + 11460 WT1 3762 TIP3 H2 HT 0.417000 1.0080 0 + 11461 WT1 3763 TIP3 OH2 OT -0.834000 15.9994 0 + 11462 WT1 3763 TIP3 H1 HT 0.417000 1.0080 0 + 11463 WT1 3763 TIP3 H2 HT 0.417000 1.0080 0 + 11464 WT1 3764 TIP3 OH2 OT -0.834000 15.9994 0 + 11465 WT1 3764 TIP3 H1 HT 0.417000 1.0080 0 + 11466 WT1 3764 TIP3 H2 HT 0.417000 1.0080 0 + 11467 WT1 3765 TIP3 OH2 OT -0.834000 15.9994 0 + 11468 WT1 3765 TIP3 H1 HT 0.417000 1.0080 0 + 11469 WT1 3765 TIP3 H2 HT 0.417000 1.0080 0 + 11470 WT1 3768 TIP3 OH2 OT -0.834000 15.9994 0 + 11471 WT1 3768 TIP3 H1 HT 0.417000 1.0080 0 + 11472 WT1 3768 TIP3 H2 HT 0.417000 1.0080 0 + 11473 WT1 3769 TIP3 OH2 OT -0.834000 15.9994 0 + 11474 WT1 3769 TIP3 H1 HT 0.417000 1.0080 0 + 11475 WT1 3769 TIP3 H2 HT 0.417000 1.0080 0 + 11476 WT1 3772 TIP3 OH2 OT -0.834000 15.9994 0 + 11477 WT1 3772 TIP3 H1 HT 0.417000 1.0080 0 + 11478 WT1 3772 TIP3 H2 HT 0.417000 1.0080 0 + 11479 WT1 3773 TIP3 OH2 OT -0.834000 15.9994 0 + 11480 WT1 3773 TIP3 H1 HT 0.417000 1.0080 0 + 11481 WT1 3773 TIP3 H2 HT 0.417000 1.0080 0 + 11482 WT1 3774 TIP3 OH2 OT -0.834000 15.9994 0 + 11483 WT1 3774 TIP3 H1 HT 0.417000 1.0080 0 + 11484 WT1 3774 TIP3 H2 HT 0.417000 1.0080 0 + 11485 WT1 3775 TIP3 OH2 OT -0.834000 15.9994 0 + 11486 WT1 3775 TIP3 H1 HT 0.417000 1.0080 0 + 11487 WT1 3775 TIP3 H2 HT 0.417000 1.0080 0 + 11488 WT1 3776 TIP3 OH2 OT -0.834000 15.9994 0 + 11489 WT1 3776 TIP3 H1 HT 0.417000 1.0080 0 + 11490 WT1 3776 TIP3 H2 HT 0.417000 1.0080 0 + 11491 WT1 3777 TIP3 OH2 OT -0.834000 15.9994 0 + 11492 WT1 3777 TIP3 H1 HT 0.417000 1.0080 0 + 11493 WT1 3777 TIP3 H2 HT 0.417000 1.0080 0 + 11494 WT1 3778 TIP3 OH2 OT -0.834000 15.9994 0 + 11495 WT1 3778 TIP3 H1 HT 0.417000 1.0080 0 + 11496 WT1 3778 TIP3 H2 HT 0.417000 1.0080 0 + 11497 WT1 3779 TIP3 OH2 OT -0.834000 15.9994 0 + 11498 WT1 3779 TIP3 H1 HT 0.417000 1.0080 0 + 11499 WT1 3779 TIP3 H2 HT 0.417000 1.0080 0 + 11500 WT1 3780 TIP3 OH2 OT -0.834000 15.9994 0 + 11501 WT1 3780 TIP3 H1 HT 0.417000 1.0080 0 + 11502 WT1 3780 TIP3 H2 HT 0.417000 1.0080 0 + 11503 WT1 3781 TIP3 OH2 OT -0.834000 15.9994 0 + 11504 WT1 3781 TIP3 H1 HT 0.417000 1.0080 0 + 11505 WT1 3781 TIP3 H2 HT 0.417000 1.0080 0 + 11506 WT1 3783 TIP3 OH2 OT -0.834000 15.9994 0 + 11507 WT1 3783 TIP3 H1 HT 0.417000 1.0080 0 + 11508 WT1 3783 TIP3 H2 HT 0.417000 1.0080 0 + 11509 WT1 3784 TIP3 OH2 OT -0.834000 15.9994 0 + 11510 WT1 3784 TIP3 H1 HT 0.417000 1.0080 0 + 11511 WT1 3784 TIP3 H2 HT 0.417000 1.0080 0 + 11512 WT1 3785 TIP3 OH2 OT -0.834000 15.9994 0 + 11513 WT1 3785 TIP3 H1 HT 0.417000 1.0080 0 + 11514 WT1 3785 TIP3 H2 HT 0.417000 1.0080 0 + 11515 WT1 3786 TIP3 OH2 OT -0.834000 15.9994 0 + 11516 WT1 3786 TIP3 H1 HT 0.417000 1.0080 0 + 11517 WT1 3786 TIP3 H2 HT 0.417000 1.0080 0 + 11518 WT1 3788 TIP3 OH2 OT -0.834000 15.9994 0 + 11519 WT1 3788 TIP3 H1 HT 0.417000 1.0080 0 + 11520 WT1 3788 TIP3 H2 HT 0.417000 1.0080 0 + 11521 WT1 3791 TIP3 OH2 OT -0.834000 15.9994 0 + 11522 WT1 3791 TIP3 H1 HT 0.417000 1.0080 0 + 11523 WT1 3791 TIP3 H2 HT 0.417000 1.0080 0 + 11524 WT1 3794 TIP3 OH2 OT -0.834000 15.9994 0 + 11525 WT1 3794 TIP3 H1 HT 0.417000 1.0080 0 + 11526 WT1 3794 TIP3 H2 HT 0.417000 1.0080 0 + 11527 WT1 3795 TIP3 OH2 OT -0.834000 15.9994 0 + 11528 WT1 3795 TIP3 H1 HT 0.417000 1.0080 0 + 11529 WT1 3795 TIP3 H2 HT 0.417000 1.0080 0 + 11530 WT1 3796 TIP3 OH2 OT -0.834000 15.9994 0 + 11531 WT1 3796 TIP3 H1 HT 0.417000 1.0080 0 + 11532 WT1 3796 TIP3 H2 HT 0.417000 1.0080 0 + 11533 WT1 3797 TIP3 OH2 OT -0.834000 15.9994 0 + 11534 WT1 3797 TIP3 H1 HT 0.417000 1.0080 0 + 11535 WT1 3797 TIP3 H2 HT 0.417000 1.0080 0 + 11536 WT1 3798 TIP3 OH2 OT -0.834000 15.9994 0 + 11537 WT1 3798 TIP3 H1 HT 0.417000 1.0080 0 + 11538 WT1 3798 TIP3 H2 HT 0.417000 1.0080 0 + 11539 WT1 3799 TIP3 OH2 OT -0.834000 15.9994 0 + 11540 WT1 3799 TIP3 H1 HT 0.417000 1.0080 0 + 11541 WT1 3799 TIP3 H2 HT 0.417000 1.0080 0 + 11542 WT1 3800 TIP3 OH2 OT -0.834000 15.9994 0 + 11543 WT1 3800 TIP3 H1 HT 0.417000 1.0080 0 + 11544 WT1 3800 TIP3 H2 HT 0.417000 1.0080 0 + 11545 WT1 3801 TIP3 OH2 OT -0.834000 15.9994 0 + 11546 WT1 3801 TIP3 H1 HT 0.417000 1.0080 0 + 11547 WT1 3801 TIP3 H2 HT 0.417000 1.0080 0 + 11548 WT1 3802 TIP3 OH2 OT -0.834000 15.9994 0 + 11549 WT1 3802 TIP3 H1 HT 0.417000 1.0080 0 + 11550 WT1 3802 TIP3 H2 HT 0.417000 1.0080 0 + 11551 WT1 3803 TIP3 OH2 OT -0.834000 15.9994 0 + 11552 WT1 3803 TIP3 H1 HT 0.417000 1.0080 0 + 11553 WT1 3803 TIP3 H2 HT 0.417000 1.0080 0 + 11554 WT1 3804 TIP3 OH2 OT -0.834000 15.9994 0 + 11555 WT1 3804 TIP3 H1 HT 0.417000 1.0080 0 + 11556 WT1 3804 TIP3 H2 HT 0.417000 1.0080 0 + 11557 WT1 3805 TIP3 OH2 OT -0.834000 15.9994 0 + 11558 WT1 3805 TIP3 H1 HT 0.417000 1.0080 0 + 11559 WT1 3805 TIP3 H2 HT 0.417000 1.0080 0 + 11560 WT1 3806 TIP3 OH2 OT -0.834000 15.9994 0 + 11561 WT1 3806 TIP3 H1 HT 0.417000 1.0080 0 + 11562 WT1 3806 TIP3 H2 HT 0.417000 1.0080 0 + 11563 WT1 3807 TIP3 OH2 OT -0.834000 15.9994 0 + 11564 WT1 3807 TIP3 H1 HT 0.417000 1.0080 0 + 11565 WT1 3807 TIP3 H2 HT 0.417000 1.0080 0 + 11566 WT1 3808 TIP3 OH2 OT -0.834000 15.9994 0 + 11567 WT1 3808 TIP3 H1 HT 0.417000 1.0080 0 + 11568 WT1 3808 TIP3 H2 HT 0.417000 1.0080 0 + 11569 WT1 3809 TIP3 OH2 OT -0.834000 15.9994 0 + 11570 WT1 3809 TIP3 H1 HT 0.417000 1.0080 0 + 11571 WT1 3809 TIP3 H2 HT 0.417000 1.0080 0 + 11572 WT1 3811 TIP3 OH2 OT -0.834000 15.9994 0 + 11573 WT1 3811 TIP3 H1 HT 0.417000 1.0080 0 + 11574 WT1 3811 TIP3 H2 HT 0.417000 1.0080 0 + 11575 WT1 3813 TIP3 OH2 OT -0.834000 15.9994 0 + 11576 WT1 3813 TIP3 H1 HT 0.417000 1.0080 0 + 11577 WT1 3813 TIP3 H2 HT 0.417000 1.0080 0 + 11578 WT1 3815 TIP3 OH2 OT -0.834000 15.9994 0 + 11579 WT1 3815 TIP3 H1 HT 0.417000 1.0080 0 + 11580 WT1 3815 TIP3 H2 HT 0.417000 1.0080 0 + 11581 WT1 3816 TIP3 OH2 OT -0.834000 15.9994 0 + 11582 WT1 3816 TIP3 H1 HT 0.417000 1.0080 0 + 11583 WT1 3816 TIP3 H2 HT 0.417000 1.0080 0 + 11584 WT1 3817 TIP3 OH2 OT -0.834000 15.9994 0 + 11585 WT1 3817 TIP3 H1 HT 0.417000 1.0080 0 + 11586 WT1 3817 TIP3 H2 HT 0.417000 1.0080 0 + 11587 WT1 3818 TIP3 OH2 OT -0.834000 15.9994 0 + 11588 WT1 3818 TIP3 H1 HT 0.417000 1.0080 0 + 11589 WT1 3818 TIP3 H2 HT 0.417000 1.0080 0 + 11590 WT1 3819 TIP3 OH2 OT -0.834000 15.9994 0 + 11591 WT1 3819 TIP3 H1 HT 0.417000 1.0080 0 + 11592 WT1 3819 TIP3 H2 HT 0.417000 1.0080 0 + 11593 WT1 3820 TIP3 OH2 OT -0.834000 15.9994 0 + 11594 WT1 3820 TIP3 H1 HT 0.417000 1.0080 0 + 11595 WT1 3820 TIP3 H2 HT 0.417000 1.0080 0 + 11596 WT1 3821 TIP3 OH2 OT -0.834000 15.9994 0 + 11597 WT1 3821 TIP3 H1 HT 0.417000 1.0080 0 + 11598 WT1 3821 TIP3 H2 HT 0.417000 1.0080 0 + 11599 WT1 3822 TIP3 OH2 OT -0.834000 15.9994 0 + 11600 WT1 3822 TIP3 H1 HT 0.417000 1.0080 0 + 11601 WT1 3822 TIP3 H2 HT 0.417000 1.0080 0 + 11602 WT1 3823 TIP3 OH2 OT -0.834000 15.9994 0 + 11603 WT1 3823 TIP3 H1 HT 0.417000 1.0080 0 + 11604 WT1 3823 TIP3 H2 HT 0.417000 1.0080 0 + 11605 WT1 3824 TIP3 OH2 OT -0.834000 15.9994 0 + 11606 WT1 3824 TIP3 H1 HT 0.417000 1.0080 0 + 11607 WT1 3824 TIP3 H2 HT 0.417000 1.0080 0 + 11608 WT1 3825 TIP3 OH2 OT -0.834000 15.9994 0 + 11609 WT1 3825 TIP3 H1 HT 0.417000 1.0080 0 + 11610 WT1 3825 TIP3 H2 HT 0.417000 1.0080 0 + 11611 WT1 3826 TIP3 OH2 OT -0.834000 15.9994 0 + 11612 WT1 3826 TIP3 H1 HT 0.417000 1.0080 0 + 11613 WT1 3826 TIP3 H2 HT 0.417000 1.0080 0 + 11614 WT1 3827 TIP3 OH2 OT -0.834000 15.9994 0 + 11615 WT1 3827 TIP3 H1 HT 0.417000 1.0080 0 + 11616 WT1 3827 TIP3 H2 HT 0.417000 1.0080 0 + 11617 WT1 3828 TIP3 OH2 OT -0.834000 15.9994 0 + 11618 WT1 3828 TIP3 H1 HT 0.417000 1.0080 0 + 11619 WT1 3828 TIP3 H2 HT 0.417000 1.0080 0 + 11620 WT1 3830 TIP3 OH2 OT -0.834000 15.9994 0 + 11621 WT1 3830 TIP3 H1 HT 0.417000 1.0080 0 + 11622 WT1 3830 TIP3 H2 HT 0.417000 1.0080 0 + 11623 WT1 3832 TIP3 OH2 OT -0.834000 15.9994 0 + 11624 WT1 3832 TIP3 H1 HT 0.417000 1.0080 0 + 11625 WT1 3832 TIP3 H2 HT 0.417000 1.0080 0 + 11626 WT1 3835 TIP3 OH2 OT -0.834000 15.9994 0 + 11627 WT1 3835 TIP3 H1 HT 0.417000 1.0080 0 + 11628 WT1 3835 TIP3 H2 HT 0.417000 1.0080 0 + 11629 WT1 3836 TIP3 OH2 OT -0.834000 15.9994 0 + 11630 WT1 3836 TIP3 H1 HT 0.417000 1.0080 0 + 11631 WT1 3836 TIP3 H2 HT 0.417000 1.0080 0 + 11632 WT1 3837 TIP3 OH2 OT -0.834000 15.9994 0 + 11633 WT1 3837 TIP3 H1 HT 0.417000 1.0080 0 + 11634 WT1 3837 TIP3 H2 HT 0.417000 1.0080 0 + 11635 WT1 3839 TIP3 OH2 OT -0.834000 15.9994 0 + 11636 WT1 3839 TIP3 H1 HT 0.417000 1.0080 0 + 11637 WT1 3839 TIP3 H2 HT 0.417000 1.0080 0 + 11638 WT1 3840 TIP3 OH2 OT -0.834000 15.9994 0 + 11639 WT1 3840 TIP3 H1 HT 0.417000 1.0080 0 + 11640 WT1 3840 TIP3 H2 HT 0.417000 1.0080 0 + 11641 WT1 3841 TIP3 OH2 OT -0.834000 15.9994 0 + 11642 WT1 3841 TIP3 H1 HT 0.417000 1.0080 0 + 11643 WT1 3841 TIP3 H2 HT 0.417000 1.0080 0 + 11644 WT1 3843 TIP3 OH2 OT -0.834000 15.9994 0 + 11645 WT1 3843 TIP3 H1 HT 0.417000 1.0080 0 + 11646 WT1 3843 TIP3 H2 HT 0.417000 1.0080 0 + 11647 WT1 3844 TIP3 OH2 OT -0.834000 15.9994 0 + 11648 WT1 3844 TIP3 H1 HT 0.417000 1.0080 0 + 11649 WT1 3844 TIP3 H2 HT 0.417000 1.0080 0 + 11650 WT1 3845 TIP3 OH2 OT -0.834000 15.9994 0 + 11651 WT1 3845 TIP3 H1 HT 0.417000 1.0080 0 + 11652 WT1 3845 TIP3 H2 HT 0.417000 1.0080 0 + 11653 WT1 3846 TIP3 OH2 OT -0.834000 15.9994 0 + 11654 WT1 3846 TIP3 H1 HT 0.417000 1.0080 0 + 11655 WT1 3846 TIP3 H2 HT 0.417000 1.0080 0 + 11656 WT1 3847 TIP3 OH2 OT -0.834000 15.9994 0 + 11657 WT1 3847 TIP3 H1 HT 0.417000 1.0080 0 + 11658 WT1 3847 TIP3 H2 HT 0.417000 1.0080 0 + 11659 WT1 3848 TIP3 OH2 OT -0.834000 15.9994 0 + 11660 WT1 3848 TIP3 H1 HT 0.417000 1.0080 0 + 11661 WT1 3848 TIP3 H2 HT 0.417000 1.0080 0 + 11662 WT1 3849 TIP3 OH2 OT -0.834000 15.9994 0 + 11663 WT1 3849 TIP3 H1 HT 0.417000 1.0080 0 + 11664 WT1 3849 TIP3 H2 HT 0.417000 1.0080 0 + 11665 WT1 3852 TIP3 OH2 OT -0.834000 15.9994 0 + 11666 WT1 3852 TIP3 H1 HT 0.417000 1.0080 0 + 11667 WT1 3852 TIP3 H2 HT 0.417000 1.0080 0 + 11668 WT1 3853 TIP3 OH2 OT -0.834000 15.9994 0 + 11669 WT1 3853 TIP3 H1 HT 0.417000 1.0080 0 + 11670 WT1 3853 TIP3 H2 HT 0.417000 1.0080 0 + 11671 WT1 3854 TIP3 OH2 OT -0.834000 15.9994 0 + 11672 WT1 3854 TIP3 H1 HT 0.417000 1.0080 0 + 11673 WT1 3854 TIP3 H2 HT 0.417000 1.0080 0 + 11674 WT1 3855 TIP3 OH2 OT -0.834000 15.9994 0 + 11675 WT1 3855 TIP3 H1 HT 0.417000 1.0080 0 + 11676 WT1 3855 TIP3 H2 HT 0.417000 1.0080 0 + 11677 WT1 3856 TIP3 OH2 OT -0.834000 15.9994 0 + 11678 WT1 3856 TIP3 H1 HT 0.417000 1.0080 0 + 11679 WT1 3856 TIP3 H2 HT 0.417000 1.0080 0 + 11680 WT1 3857 TIP3 OH2 OT -0.834000 15.9994 0 + 11681 WT1 3857 TIP3 H1 HT 0.417000 1.0080 0 + 11682 WT1 3857 TIP3 H2 HT 0.417000 1.0080 0 + 11683 WT1 3858 TIP3 OH2 OT -0.834000 15.9994 0 + 11684 WT1 3858 TIP3 H1 HT 0.417000 1.0080 0 + 11685 WT1 3858 TIP3 H2 HT 0.417000 1.0080 0 + 11686 WT1 3859 TIP3 OH2 OT -0.834000 15.9994 0 + 11687 WT1 3859 TIP3 H1 HT 0.417000 1.0080 0 + 11688 WT1 3859 TIP3 H2 HT 0.417000 1.0080 0 + 11689 WT1 3860 TIP3 OH2 OT -0.834000 15.9994 0 + 11690 WT1 3860 TIP3 H1 HT 0.417000 1.0080 0 + 11691 WT1 3860 TIP3 H2 HT 0.417000 1.0080 0 + 11692 WT1 3861 TIP3 OH2 OT -0.834000 15.9994 0 + 11693 WT1 3861 TIP3 H1 HT 0.417000 1.0080 0 + 11694 WT1 3861 TIP3 H2 HT 0.417000 1.0080 0 + 11695 WT1 3862 TIP3 OH2 OT -0.834000 15.9994 0 + 11696 WT1 3862 TIP3 H1 HT 0.417000 1.0080 0 + 11697 WT1 3862 TIP3 H2 HT 0.417000 1.0080 0 + 11698 WT1 3863 TIP3 OH2 OT -0.834000 15.9994 0 + 11699 WT1 3863 TIP3 H1 HT 0.417000 1.0080 0 + 11700 WT1 3863 TIP3 H2 HT 0.417000 1.0080 0 + 11701 WT1 3864 TIP3 OH2 OT -0.834000 15.9994 0 + 11702 WT1 3864 TIP3 H1 HT 0.417000 1.0080 0 + 11703 WT1 3864 TIP3 H2 HT 0.417000 1.0080 0 + 11704 WT1 3865 TIP3 OH2 OT -0.834000 15.9994 0 + 11705 WT1 3865 TIP3 H1 HT 0.417000 1.0080 0 + 11706 WT1 3865 TIP3 H2 HT 0.417000 1.0080 0 + 11707 WT1 3866 TIP3 OH2 OT -0.834000 15.9994 0 + 11708 WT1 3866 TIP3 H1 HT 0.417000 1.0080 0 + 11709 WT1 3866 TIP3 H2 HT 0.417000 1.0080 0 + 11710 WT1 3867 TIP3 OH2 OT -0.834000 15.9994 0 + 11711 WT1 3867 TIP3 H1 HT 0.417000 1.0080 0 + 11712 WT1 3867 TIP3 H2 HT 0.417000 1.0080 0 + 11713 WT1 3868 TIP3 OH2 OT -0.834000 15.9994 0 + 11714 WT1 3868 TIP3 H1 HT 0.417000 1.0080 0 + 11715 WT1 3868 TIP3 H2 HT 0.417000 1.0080 0 + 11716 WT1 3869 TIP3 OH2 OT -0.834000 15.9994 0 + 11717 WT1 3869 TIP3 H1 HT 0.417000 1.0080 0 + 11718 WT1 3869 TIP3 H2 HT 0.417000 1.0080 0 + 11719 WT1 3870 TIP3 OH2 OT -0.834000 15.9994 0 + 11720 WT1 3870 TIP3 H1 HT 0.417000 1.0080 0 + 11721 WT1 3870 TIP3 H2 HT 0.417000 1.0080 0 + 11722 WT1 3871 TIP3 OH2 OT -0.834000 15.9994 0 + 11723 WT1 3871 TIP3 H1 HT 0.417000 1.0080 0 + 11724 WT1 3871 TIP3 H2 HT 0.417000 1.0080 0 + 11725 WT1 3873 TIP3 OH2 OT -0.834000 15.9994 0 + 11726 WT1 3873 TIP3 H1 HT 0.417000 1.0080 0 + 11727 WT1 3873 TIP3 H2 HT 0.417000 1.0080 0 + 11728 WT1 3875 TIP3 OH2 OT -0.834000 15.9994 0 + 11729 WT1 3875 TIP3 H1 HT 0.417000 1.0080 0 + 11730 WT1 3875 TIP3 H2 HT 0.417000 1.0080 0 + 11731 WT1 3876 TIP3 OH2 OT -0.834000 15.9994 0 + 11732 WT1 3876 TIP3 H1 HT 0.417000 1.0080 0 + 11733 WT1 3876 TIP3 H2 HT 0.417000 1.0080 0 + 11734 WT1 3877 TIP3 OH2 OT -0.834000 15.9994 0 + 11735 WT1 3877 TIP3 H1 HT 0.417000 1.0080 0 + 11736 WT1 3877 TIP3 H2 HT 0.417000 1.0080 0 + 11737 WT1 3878 TIP3 OH2 OT -0.834000 15.9994 0 + 11738 WT1 3878 TIP3 H1 HT 0.417000 1.0080 0 + 11739 WT1 3878 TIP3 H2 HT 0.417000 1.0080 0 + 11740 WT1 3879 TIP3 OH2 OT -0.834000 15.9994 0 + 11741 WT1 3879 TIP3 H1 HT 0.417000 1.0080 0 + 11742 WT1 3879 TIP3 H2 HT 0.417000 1.0080 0 + 11743 WT1 3880 TIP3 OH2 OT -0.834000 15.9994 0 + 11744 WT1 3880 TIP3 H1 HT 0.417000 1.0080 0 + 11745 WT1 3880 TIP3 H2 HT 0.417000 1.0080 0 + 11746 WT1 3881 TIP3 OH2 OT -0.834000 15.9994 0 + 11747 WT1 3881 TIP3 H1 HT 0.417000 1.0080 0 + 11748 WT1 3881 TIP3 H2 HT 0.417000 1.0080 0 + 11749 WT1 3882 TIP3 OH2 OT -0.834000 15.9994 0 + 11750 WT1 3882 TIP3 H1 HT 0.417000 1.0080 0 + 11751 WT1 3882 TIP3 H2 HT 0.417000 1.0080 0 + 11752 WT1 3883 TIP3 OH2 OT -0.834000 15.9994 0 + 11753 WT1 3883 TIP3 H1 HT 0.417000 1.0080 0 + 11754 WT1 3883 TIP3 H2 HT 0.417000 1.0080 0 + 11755 WT1 3884 TIP3 OH2 OT -0.834000 15.9994 0 + 11756 WT1 3884 TIP3 H1 HT 0.417000 1.0080 0 + 11757 WT1 3884 TIP3 H2 HT 0.417000 1.0080 0 + 11758 WT1 3886 TIP3 OH2 OT -0.834000 15.9994 0 + 11759 WT1 3886 TIP3 H1 HT 0.417000 1.0080 0 + 11760 WT1 3886 TIP3 H2 HT 0.417000 1.0080 0 + 11761 WT1 3887 TIP3 OH2 OT -0.834000 15.9994 0 + 11762 WT1 3887 TIP3 H1 HT 0.417000 1.0080 0 + 11763 WT1 3887 TIP3 H2 HT 0.417000 1.0080 0 + 11764 WT1 3888 TIP3 OH2 OT -0.834000 15.9994 0 + 11765 WT1 3888 TIP3 H1 HT 0.417000 1.0080 0 + 11766 WT1 3888 TIP3 H2 HT 0.417000 1.0080 0 + 11767 WT1 3889 TIP3 OH2 OT -0.834000 15.9994 0 + 11768 WT1 3889 TIP3 H1 HT 0.417000 1.0080 0 + 11769 WT1 3889 TIP3 H2 HT 0.417000 1.0080 0 + 11770 WT1 3890 TIP3 OH2 OT -0.834000 15.9994 0 + 11771 WT1 3890 TIP3 H1 HT 0.417000 1.0080 0 + 11772 WT1 3890 TIP3 H2 HT 0.417000 1.0080 0 + 11773 WT1 3891 TIP3 OH2 OT -0.834000 15.9994 0 + 11774 WT1 3891 TIP3 H1 HT 0.417000 1.0080 0 + 11775 WT1 3891 TIP3 H2 HT 0.417000 1.0080 0 + 11776 WT1 3893 TIP3 OH2 OT -0.834000 15.9994 0 + 11777 WT1 3893 TIP3 H1 HT 0.417000 1.0080 0 + 11778 WT1 3893 TIP3 H2 HT 0.417000 1.0080 0 + 11779 WT1 3894 TIP3 OH2 OT -0.834000 15.9994 0 + 11780 WT1 3894 TIP3 H1 HT 0.417000 1.0080 0 + 11781 WT1 3894 TIP3 H2 HT 0.417000 1.0080 0 + 11782 WT1 3895 TIP3 OH2 OT -0.834000 15.9994 0 + 11783 WT1 3895 TIP3 H1 HT 0.417000 1.0080 0 + 11784 WT1 3895 TIP3 H2 HT 0.417000 1.0080 0 + 11785 WT1 3896 TIP3 OH2 OT -0.834000 15.9994 0 + 11786 WT1 3896 TIP3 H1 HT 0.417000 1.0080 0 + 11787 WT1 3896 TIP3 H2 HT 0.417000 1.0080 0 + 11788 WT1 3897 TIP3 OH2 OT -0.834000 15.9994 0 + 11789 WT1 3897 TIP3 H1 HT 0.417000 1.0080 0 + 11790 WT1 3897 TIP3 H2 HT 0.417000 1.0080 0 + 11791 WT1 3898 TIP3 OH2 OT -0.834000 15.9994 0 + 11792 WT1 3898 TIP3 H1 HT 0.417000 1.0080 0 + 11793 WT1 3898 TIP3 H2 HT 0.417000 1.0080 0 + 11794 WT1 3899 TIP3 OH2 OT -0.834000 15.9994 0 + 11795 WT1 3899 TIP3 H1 HT 0.417000 1.0080 0 + 11796 WT1 3899 TIP3 H2 HT 0.417000 1.0080 0 + 11797 WT1 3900 TIP3 OH2 OT -0.834000 15.9994 0 + 11798 WT1 3900 TIP3 H1 HT 0.417000 1.0080 0 + 11799 WT1 3900 TIP3 H2 HT 0.417000 1.0080 0 + 11800 WT1 3901 TIP3 OH2 OT -0.834000 15.9994 0 + 11801 WT1 3901 TIP3 H1 HT 0.417000 1.0080 0 + 11802 WT1 3901 TIP3 H2 HT 0.417000 1.0080 0 + 11803 WT1 3902 TIP3 OH2 OT -0.834000 15.9994 0 + 11804 WT1 3902 TIP3 H1 HT 0.417000 1.0080 0 + 11805 WT1 3902 TIP3 H2 HT 0.417000 1.0080 0 + 11806 WT1 3903 TIP3 OH2 OT -0.834000 15.9994 0 + 11807 WT1 3903 TIP3 H1 HT 0.417000 1.0080 0 + 11808 WT1 3903 TIP3 H2 HT 0.417000 1.0080 0 + 11809 WT1 3904 TIP3 OH2 OT -0.834000 15.9994 0 + 11810 WT1 3904 TIP3 H1 HT 0.417000 1.0080 0 + 11811 WT1 3904 TIP3 H2 HT 0.417000 1.0080 0 + 11812 WT1 3905 TIP3 OH2 OT -0.834000 15.9994 0 + 11813 WT1 3905 TIP3 H1 HT 0.417000 1.0080 0 + 11814 WT1 3905 TIP3 H2 HT 0.417000 1.0080 0 + 11815 WT1 3906 TIP3 OH2 OT -0.834000 15.9994 0 + 11816 WT1 3906 TIP3 H1 HT 0.417000 1.0080 0 + 11817 WT1 3906 TIP3 H2 HT 0.417000 1.0080 0 + 11818 WT1 3907 TIP3 OH2 OT -0.834000 15.9994 0 + 11819 WT1 3907 TIP3 H1 HT 0.417000 1.0080 0 + 11820 WT1 3907 TIP3 H2 HT 0.417000 1.0080 0 + 11821 WT1 3908 TIP3 OH2 OT -0.834000 15.9994 0 + 11822 WT1 3908 TIP3 H1 HT 0.417000 1.0080 0 + 11823 WT1 3908 TIP3 H2 HT 0.417000 1.0080 0 + 11824 WT1 3909 TIP3 OH2 OT -0.834000 15.9994 0 + 11825 WT1 3909 TIP3 H1 HT 0.417000 1.0080 0 + 11826 WT1 3909 TIP3 H2 HT 0.417000 1.0080 0 + 11827 WT1 3910 TIP3 OH2 OT -0.834000 15.9994 0 + 11828 WT1 3910 TIP3 H1 HT 0.417000 1.0080 0 + 11829 WT1 3910 TIP3 H2 HT 0.417000 1.0080 0 + 11830 WT1 3911 TIP3 OH2 OT -0.834000 15.9994 0 + 11831 WT1 3911 TIP3 H1 HT 0.417000 1.0080 0 + 11832 WT1 3911 TIP3 H2 HT 0.417000 1.0080 0 + 11833 WT1 3912 TIP3 OH2 OT -0.834000 15.9994 0 + 11834 WT1 3912 TIP3 H1 HT 0.417000 1.0080 0 + 11835 WT1 3912 TIP3 H2 HT 0.417000 1.0080 0 + 11836 WT1 3913 TIP3 OH2 OT -0.834000 15.9994 0 + 11837 WT1 3913 TIP3 H1 HT 0.417000 1.0080 0 + 11838 WT1 3913 TIP3 H2 HT 0.417000 1.0080 0 + 11839 WT1 3914 TIP3 OH2 OT -0.834000 15.9994 0 + 11840 WT1 3914 TIP3 H1 HT 0.417000 1.0080 0 + 11841 WT1 3914 TIP3 H2 HT 0.417000 1.0080 0 + 11842 WT1 3915 TIP3 OH2 OT -0.834000 15.9994 0 + 11843 WT1 3915 TIP3 H1 HT 0.417000 1.0080 0 + 11844 WT1 3915 TIP3 H2 HT 0.417000 1.0080 0 + 11845 WT1 3916 TIP3 OH2 OT -0.834000 15.9994 0 + 11846 WT1 3916 TIP3 H1 HT 0.417000 1.0080 0 + 11847 WT1 3916 TIP3 H2 HT 0.417000 1.0080 0 + 11848 WT1 3917 TIP3 OH2 OT -0.834000 15.9994 0 + 11849 WT1 3917 TIP3 H1 HT 0.417000 1.0080 0 + 11850 WT1 3917 TIP3 H2 HT 0.417000 1.0080 0 + 11851 WT1 3918 TIP3 OH2 OT -0.834000 15.9994 0 + 11852 WT1 3918 TIP3 H1 HT 0.417000 1.0080 0 + 11853 WT1 3918 TIP3 H2 HT 0.417000 1.0080 0 + 11854 WT1 3919 TIP3 OH2 OT -0.834000 15.9994 0 + 11855 WT1 3919 TIP3 H1 HT 0.417000 1.0080 0 + 11856 WT1 3919 TIP3 H2 HT 0.417000 1.0080 0 + 11857 WT1 3920 TIP3 OH2 OT -0.834000 15.9994 0 + 11858 WT1 3920 TIP3 H1 HT 0.417000 1.0080 0 + 11859 WT1 3920 TIP3 H2 HT 0.417000 1.0080 0 + 11860 WT1 3921 TIP3 OH2 OT -0.834000 15.9994 0 + 11861 WT1 3921 TIP3 H1 HT 0.417000 1.0080 0 + 11862 WT1 3921 TIP3 H2 HT 0.417000 1.0080 0 + 11863 WT1 3922 TIP3 OH2 OT -0.834000 15.9994 0 + 11864 WT1 3922 TIP3 H1 HT 0.417000 1.0080 0 + 11865 WT1 3922 TIP3 H2 HT 0.417000 1.0080 0 + 11866 WT1 3923 TIP3 OH2 OT -0.834000 15.9994 0 + 11867 WT1 3923 TIP3 H1 HT 0.417000 1.0080 0 + 11868 WT1 3923 TIP3 H2 HT 0.417000 1.0080 0 + 11869 WT1 3924 TIP3 OH2 OT -0.834000 15.9994 0 + 11870 WT1 3924 TIP3 H1 HT 0.417000 1.0080 0 + 11871 WT1 3924 TIP3 H2 HT 0.417000 1.0080 0 + 11872 WT1 3925 TIP3 OH2 OT -0.834000 15.9994 0 + 11873 WT1 3925 TIP3 H1 HT 0.417000 1.0080 0 + 11874 WT1 3925 TIP3 H2 HT 0.417000 1.0080 0 + 11875 WT1 3926 TIP3 OH2 OT -0.834000 15.9994 0 + 11876 WT1 3926 TIP3 H1 HT 0.417000 1.0080 0 + 11877 WT1 3926 TIP3 H2 HT 0.417000 1.0080 0 + 11878 WT1 3928 TIP3 OH2 OT -0.834000 15.9994 0 + 11879 WT1 3928 TIP3 H1 HT 0.417000 1.0080 0 + 11880 WT1 3928 TIP3 H2 HT 0.417000 1.0080 0 + 11881 WT1 3929 TIP3 OH2 OT -0.834000 15.9994 0 + 11882 WT1 3929 TIP3 H1 HT 0.417000 1.0080 0 + 11883 WT1 3929 TIP3 H2 HT 0.417000 1.0080 0 + 11884 WT1 3930 TIP3 OH2 OT -0.834000 15.9994 0 + 11885 WT1 3930 TIP3 H1 HT 0.417000 1.0080 0 + 11886 WT1 3930 TIP3 H2 HT 0.417000 1.0080 0 + 11887 WT1 3931 TIP3 OH2 OT -0.834000 15.9994 0 + 11888 WT1 3931 TIP3 H1 HT 0.417000 1.0080 0 + 11889 WT1 3931 TIP3 H2 HT 0.417000 1.0080 0 + 11890 WT1 3932 TIP3 OH2 OT -0.834000 15.9994 0 + 11891 WT1 3932 TIP3 H1 HT 0.417000 1.0080 0 + 11892 WT1 3932 TIP3 H2 HT 0.417000 1.0080 0 + 11893 WT1 3933 TIP3 OH2 OT -0.834000 15.9994 0 + 11894 WT1 3933 TIP3 H1 HT 0.417000 1.0080 0 + 11895 WT1 3933 TIP3 H2 HT 0.417000 1.0080 0 + 11896 WT1 3934 TIP3 OH2 OT -0.834000 15.9994 0 + 11897 WT1 3934 TIP3 H1 HT 0.417000 1.0080 0 + 11898 WT1 3934 TIP3 H2 HT 0.417000 1.0080 0 + 11899 WT1 3935 TIP3 OH2 OT -0.834000 15.9994 0 + 11900 WT1 3935 TIP3 H1 HT 0.417000 1.0080 0 + 11901 WT1 3935 TIP3 H2 HT 0.417000 1.0080 0 + 11902 WT1 3936 TIP3 OH2 OT -0.834000 15.9994 0 + 11903 WT1 3936 TIP3 H1 HT 0.417000 1.0080 0 + 11904 WT1 3936 TIP3 H2 HT 0.417000 1.0080 0 + 11905 WT1 3937 TIP3 OH2 OT -0.834000 15.9994 0 + 11906 WT1 3937 TIP3 H1 HT 0.417000 1.0080 0 + 11907 WT1 3937 TIP3 H2 HT 0.417000 1.0080 0 + 11908 WT1 3938 TIP3 OH2 OT -0.834000 15.9994 0 + 11909 WT1 3938 TIP3 H1 HT 0.417000 1.0080 0 + 11910 WT1 3938 TIP3 H2 HT 0.417000 1.0080 0 + 11911 WT1 3939 TIP3 OH2 OT -0.834000 15.9994 0 + 11912 WT1 3939 TIP3 H1 HT 0.417000 1.0080 0 + 11913 WT1 3939 TIP3 H2 HT 0.417000 1.0080 0 + 11914 WT1 3940 TIP3 OH2 OT -0.834000 15.9994 0 + 11915 WT1 3940 TIP3 H1 HT 0.417000 1.0080 0 + 11916 WT1 3940 TIP3 H2 HT 0.417000 1.0080 0 + 11917 WT1 3942 TIP3 OH2 OT -0.834000 15.9994 0 + 11918 WT1 3942 TIP3 H1 HT 0.417000 1.0080 0 + 11919 WT1 3942 TIP3 H2 HT 0.417000 1.0080 0 + 11920 WT1 3943 TIP3 OH2 OT -0.834000 15.9994 0 + 11921 WT1 3943 TIP3 H1 HT 0.417000 1.0080 0 + 11922 WT1 3943 TIP3 H2 HT 0.417000 1.0080 0 + 11923 WT1 3944 TIP3 OH2 OT -0.834000 15.9994 0 + 11924 WT1 3944 TIP3 H1 HT 0.417000 1.0080 0 + 11925 WT1 3944 TIP3 H2 HT 0.417000 1.0080 0 + 11926 WT1 3946 TIP3 OH2 OT -0.834000 15.9994 0 + 11927 WT1 3946 TIP3 H1 HT 0.417000 1.0080 0 + 11928 WT1 3946 TIP3 H2 HT 0.417000 1.0080 0 + 11929 WT1 3947 TIP3 OH2 OT -0.834000 15.9994 0 + 11930 WT1 3947 TIP3 H1 HT 0.417000 1.0080 0 + 11931 WT1 3947 TIP3 H2 HT 0.417000 1.0080 0 + 11932 WT1 3948 TIP3 OH2 OT -0.834000 15.9994 0 + 11933 WT1 3948 TIP3 H1 HT 0.417000 1.0080 0 + 11934 WT1 3948 TIP3 H2 HT 0.417000 1.0080 0 + 11935 WT1 3949 TIP3 OH2 OT -0.834000 15.9994 0 + 11936 WT1 3949 TIP3 H1 HT 0.417000 1.0080 0 + 11937 WT1 3949 TIP3 H2 HT 0.417000 1.0080 0 + 11938 WT1 3951 TIP3 OH2 OT -0.834000 15.9994 0 + 11939 WT1 3951 TIP3 H1 HT 0.417000 1.0080 0 + 11940 WT1 3951 TIP3 H2 HT 0.417000 1.0080 0 + 11941 WT1 3952 TIP3 OH2 OT -0.834000 15.9994 0 + 11942 WT1 3952 TIP3 H1 HT 0.417000 1.0080 0 + 11943 WT1 3952 TIP3 H2 HT 0.417000 1.0080 0 + 11944 WT1 3953 TIP3 OH2 OT -0.834000 15.9994 0 + 11945 WT1 3953 TIP3 H1 HT 0.417000 1.0080 0 + 11946 WT1 3953 TIP3 H2 HT 0.417000 1.0080 0 + 11947 WT1 3954 TIP3 OH2 OT -0.834000 15.9994 0 + 11948 WT1 3954 TIP3 H1 HT 0.417000 1.0080 0 + 11949 WT1 3954 TIP3 H2 HT 0.417000 1.0080 0 + 11950 WT1 3955 TIP3 OH2 OT -0.834000 15.9994 0 + 11951 WT1 3955 TIP3 H1 HT 0.417000 1.0080 0 + 11952 WT1 3955 TIP3 H2 HT 0.417000 1.0080 0 + 11953 WT1 3956 TIP3 OH2 OT -0.834000 15.9994 0 + 11954 WT1 3956 TIP3 H1 HT 0.417000 1.0080 0 + 11955 WT1 3956 TIP3 H2 HT 0.417000 1.0080 0 + 11956 WT1 3957 TIP3 OH2 OT -0.834000 15.9994 0 + 11957 WT1 3957 TIP3 H1 HT 0.417000 1.0080 0 + 11958 WT1 3957 TIP3 H2 HT 0.417000 1.0080 0 + 11959 WT1 3958 TIP3 OH2 OT -0.834000 15.9994 0 + 11960 WT1 3958 TIP3 H1 HT 0.417000 1.0080 0 + 11961 WT1 3958 TIP3 H2 HT 0.417000 1.0080 0 + 11962 WT1 3959 TIP3 OH2 OT -0.834000 15.9994 0 + 11963 WT1 3959 TIP3 H1 HT 0.417000 1.0080 0 + 11964 WT1 3959 TIP3 H2 HT 0.417000 1.0080 0 + 11965 WT1 3960 TIP3 OH2 OT -0.834000 15.9994 0 + 11966 WT1 3960 TIP3 H1 HT 0.417000 1.0080 0 + 11967 WT1 3960 TIP3 H2 HT 0.417000 1.0080 0 + 11968 WT1 3961 TIP3 OH2 OT -0.834000 15.9994 0 + 11969 WT1 3961 TIP3 H1 HT 0.417000 1.0080 0 + 11970 WT1 3961 TIP3 H2 HT 0.417000 1.0080 0 + 11971 WT1 3962 TIP3 OH2 OT -0.834000 15.9994 0 + 11972 WT1 3962 TIP3 H1 HT 0.417000 1.0080 0 + 11973 WT1 3962 TIP3 H2 HT 0.417000 1.0080 0 + 11974 WT1 3963 TIP3 OH2 OT -0.834000 15.9994 0 + 11975 WT1 3963 TIP3 H1 HT 0.417000 1.0080 0 + 11976 WT1 3963 TIP3 H2 HT 0.417000 1.0080 0 + 11977 WT1 3964 TIP3 OH2 OT -0.834000 15.9994 0 + 11978 WT1 3964 TIP3 H1 HT 0.417000 1.0080 0 + 11979 WT1 3964 TIP3 H2 HT 0.417000 1.0080 0 + 11980 WT1 3965 TIP3 OH2 OT -0.834000 15.9994 0 + 11981 WT1 3965 TIP3 H1 HT 0.417000 1.0080 0 + 11982 WT1 3965 TIP3 H2 HT 0.417000 1.0080 0 + 11983 WT1 3966 TIP3 OH2 OT -0.834000 15.9994 0 + 11984 WT1 3966 TIP3 H1 HT 0.417000 1.0080 0 + 11985 WT1 3966 TIP3 H2 HT 0.417000 1.0080 0 + 11986 WT1 3967 TIP3 OH2 OT -0.834000 15.9994 0 + 11987 WT1 3967 TIP3 H1 HT 0.417000 1.0080 0 + 11988 WT1 3967 TIP3 H2 HT 0.417000 1.0080 0 + 11989 WT1 3968 TIP3 OH2 OT -0.834000 15.9994 0 + 11990 WT1 3968 TIP3 H1 HT 0.417000 1.0080 0 + 11991 WT1 3968 TIP3 H2 HT 0.417000 1.0080 0 + 11992 WT1 3969 TIP3 OH2 OT -0.834000 15.9994 0 + 11993 WT1 3969 TIP3 H1 HT 0.417000 1.0080 0 + 11994 WT1 3969 TIP3 H2 HT 0.417000 1.0080 0 + 11995 WT1 3970 TIP3 OH2 OT -0.834000 15.9994 0 + 11996 WT1 3970 TIP3 H1 HT 0.417000 1.0080 0 + 11997 WT1 3970 TIP3 H2 HT 0.417000 1.0080 0 + 11998 WT1 3971 TIP3 OH2 OT -0.834000 15.9994 0 + 11999 WT1 3971 TIP3 H1 HT 0.417000 1.0080 0 + 12000 WT1 3971 TIP3 H2 HT 0.417000 1.0080 0 + 12001 WT1 3972 TIP3 OH2 OT -0.834000 15.9994 0 + 12002 WT1 3972 TIP3 H1 HT 0.417000 1.0080 0 + 12003 WT1 3972 TIP3 H2 HT 0.417000 1.0080 0 + 12004 WT1 3973 TIP3 OH2 OT -0.834000 15.9994 0 + 12005 WT1 3973 TIP3 H1 HT 0.417000 1.0080 0 + 12006 WT1 3973 TIP3 H2 HT 0.417000 1.0080 0 + 12007 WT1 3974 TIP3 OH2 OT -0.834000 15.9994 0 + 12008 WT1 3974 TIP3 H1 HT 0.417000 1.0080 0 + 12009 WT1 3974 TIP3 H2 HT 0.417000 1.0080 0 + 12010 WT1 3975 TIP3 OH2 OT -0.834000 15.9994 0 + 12011 WT1 3975 TIP3 H1 HT 0.417000 1.0080 0 + 12012 WT1 3975 TIP3 H2 HT 0.417000 1.0080 0 + 12013 WT1 3976 TIP3 OH2 OT -0.834000 15.9994 0 + 12014 WT1 3976 TIP3 H1 HT 0.417000 1.0080 0 + 12015 WT1 3976 TIP3 H2 HT 0.417000 1.0080 0 + 12016 WT1 3977 TIP3 OH2 OT -0.834000 15.9994 0 + 12017 WT1 3977 TIP3 H1 HT 0.417000 1.0080 0 + 12018 WT1 3977 TIP3 H2 HT 0.417000 1.0080 0 + 12019 WT1 3978 TIP3 OH2 OT -0.834000 15.9994 0 + 12020 WT1 3978 TIP3 H1 HT 0.417000 1.0080 0 + 12021 WT1 3978 TIP3 H2 HT 0.417000 1.0080 0 + 12022 WT1 3979 TIP3 OH2 OT -0.834000 15.9994 0 + 12023 WT1 3979 TIP3 H1 HT 0.417000 1.0080 0 + 12024 WT1 3979 TIP3 H2 HT 0.417000 1.0080 0 + 12025 WT1 3980 TIP3 OH2 OT -0.834000 15.9994 0 + 12026 WT1 3980 TIP3 H1 HT 0.417000 1.0080 0 + 12027 WT1 3980 TIP3 H2 HT 0.417000 1.0080 0 + 12028 WT1 3981 TIP3 OH2 OT -0.834000 15.9994 0 + 12029 WT1 3981 TIP3 H1 HT 0.417000 1.0080 0 + 12030 WT1 3981 TIP3 H2 HT 0.417000 1.0080 0 + 12031 WT1 3982 TIP3 OH2 OT -0.834000 15.9994 0 + 12032 WT1 3982 TIP3 H1 HT 0.417000 1.0080 0 + 12033 WT1 3982 TIP3 H2 HT 0.417000 1.0080 0 + 12034 WT1 3983 TIP3 OH2 OT -0.834000 15.9994 0 + 12035 WT1 3983 TIP3 H1 HT 0.417000 1.0080 0 + 12036 WT1 3983 TIP3 H2 HT 0.417000 1.0080 0 + 12037 WT1 3984 TIP3 OH2 OT -0.834000 15.9994 0 + 12038 WT1 3984 TIP3 H1 HT 0.417000 1.0080 0 + 12039 WT1 3984 TIP3 H2 HT 0.417000 1.0080 0 + 12040 WT1 3985 TIP3 OH2 OT -0.834000 15.9994 0 + 12041 WT1 3985 TIP3 H1 HT 0.417000 1.0080 0 + 12042 WT1 3985 TIP3 H2 HT 0.417000 1.0080 0 + 12043 WT1 3986 TIP3 OH2 OT -0.834000 15.9994 0 + 12044 WT1 3986 TIP3 H1 HT 0.417000 1.0080 0 + 12045 WT1 3986 TIP3 H2 HT 0.417000 1.0080 0 + 12046 WT1 3987 TIP3 OH2 OT -0.834000 15.9994 0 + 12047 WT1 3987 TIP3 H1 HT 0.417000 1.0080 0 + 12048 WT1 3987 TIP3 H2 HT 0.417000 1.0080 0 + 12049 WT1 3988 TIP3 OH2 OT -0.834000 15.9994 0 + 12050 WT1 3988 TIP3 H1 HT 0.417000 1.0080 0 + 12051 WT1 3988 TIP3 H2 HT 0.417000 1.0080 0 + 12052 WT1 3989 TIP3 OH2 OT -0.834000 15.9994 0 + 12053 WT1 3989 TIP3 H1 HT 0.417000 1.0080 0 + 12054 WT1 3989 TIP3 H2 HT 0.417000 1.0080 0 + 12055 WT1 3990 TIP3 OH2 OT -0.834000 15.9994 0 + 12056 WT1 3990 TIP3 H1 HT 0.417000 1.0080 0 + 12057 WT1 3990 TIP3 H2 HT 0.417000 1.0080 0 + 12058 WT1 3991 TIP3 OH2 OT -0.834000 15.9994 0 + 12059 WT1 3991 TIP3 H1 HT 0.417000 1.0080 0 + 12060 WT1 3991 TIP3 H2 HT 0.417000 1.0080 0 + 12061 WT1 3992 TIP3 OH2 OT -0.834000 15.9994 0 + 12062 WT1 3992 TIP3 H1 HT 0.417000 1.0080 0 + 12063 WT1 3992 TIP3 H2 HT 0.417000 1.0080 0 + 12064 WT1 3993 TIP3 OH2 OT -0.834000 15.9994 0 + 12065 WT1 3993 TIP3 H1 HT 0.417000 1.0080 0 + 12066 WT1 3993 TIP3 H2 HT 0.417000 1.0080 0 + 12067 WT1 3995 TIP3 OH2 OT -0.834000 15.9994 0 + 12068 WT1 3995 TIP3 H1 HT 0.417000 1.0080 0 + 12069 WT1 3995 TIP3 H2 HT 0.417000 1.0080 0 + 12070 WT1 3996 TIP3 OH2 OT -0.834000 15.9994 0 + 12071 WT1 3996 TIP3 H1 HT 0.417000 1.0080 0 + 12072 WT1 3996 TIP3 H2 HT 0.417000 1.0080 0 + 12073 WT1 3997 TIP3 OH2 OT -0.834000 15.9994 0 + 12074 WT1 3997 TIP3 H1 HT 0.417000 1.0080 0 + 12075 WT1 3997 TIP3 H2 HT 0.417000 1.0080 0 + 12076 WT1 3998 TIP3 OH2 OT -0.834000 15.9994 0 + 12077 WT1 3998 TIP3 H1 HT 0.417000 1.0080 0 + 12078 WT1 3998 TIP3 H2 HT 0.417000 1.0080 0 + 12079 WT1 3999 TIP3 OH2 OT -0.834000 15.9994 0 + 12080 WT1 3999 TIP3 H1 HT 0.417000 1.0080 0 + 12081 WT1 3999 TIP3 H2 HT 0.417000 1.0080 0 + 12082 WT1 4000 TIP3 OH2 OT -0.834000 15.9994 0 + 12083 WT1 4000 TIP3 H1 HT 0.417000 1.0080 0 + 12084 WT1 4000 TIP3 H2 HT 0.417000 1.0080 0 + 12085 WT1 4001 TIP3 OH2 OT -0.834000 15.9994 0 + 12086 WT1 4001 TIP3 H1 HT 0.417000 1.0080 0 + 12087 WT1 4001 TIP3 H2 HT 0.417000 1.0080 0 + 12088 WT1 4002 TIP3 OH2 OT -0.834000 15.9994 0 + 12089 WT1 4002 TIP3 H1 HT 0.417000 1.0080 0 + 12090 WT1 4002 TIP3 H2 HT 0.417000 1.0080 0 + 12091 WT1 4004 TIP3 OH2 OT -0.834000 15.9994 0 + 12092 WT1 4004 TIP3 H1 HT 0.417000 1.0080 0 + 12093 WT1 4004 TIP3 H2 HT 0.417000 1.0080 0 + 12094 WT1 4005 TIP3 OH2 OT -0.834000 15.9994 0 + 12095 WT1 4005 TIP3 H1 HT 0.417000 1.0080 0 + 12096 WT1 4005 TIP3 H2 HT 0.417000 1.0080 0 + 12097 WT1 4006 TIP3 OH2 OT -0.834000 15.9994 0 + 12098 WT1 4006 TIP3 H1 HT 0.417000 1.0080 0 + 12099 WT1 4006 TIP3 H2 HT 0.417000 1.0080 0 + 12100 WT1 4007 TIP3 OH2 OT -0.834000 15.9994 0 + 12101 WT1 4007 TIP3 H1 HT 0.417000 1.0080 0 + 12102 WT1 4007 TIP3 H2 HT 0.417000 1.0080 0 + 12103 WT1 4008 TIP3 OH2 OT -0.834000 15.9994 0 + 12104 WT1 4008 TIP3 H1 HT 0.417000 1.0080 0 + 12105 WT1 4008 TIP3 H2 HT 0.417000 1.0080 0 + 12106 WT1 4009 TIP3 OH2 OT -0.834000 15.9994 0 + 12107 WT1 4009 TIP3 H1 HT 0.417000 1.0080 0 + 12108 WT1 4009 TIP3 H2 HT 0.417000 1.0080 0 + 12109 WT1 4010 TIP3 OH2 OT -0.834000 15.9994 0 + 12110 WT1 4010 TIP3 H1 HT 0.417000 1.0080 0 + 12111 WT1 4010 TIP3 H2 HT 0.417000 1.0080 0 + 12112 WT1 4011 TIP3 OH2 OT -0.834000 15.9994 0 + 12113 WT1 4011 TIP3 H1 HT 0.417000 1.0080 0 + 12114 WT1 4011 TIP3 H2 HT 0.417000 1.0080 0 + 12115 WT1 4012 TIP3 OH2 OT -0.834000 15.9994 0 + 12116 WT1 4012 TIP3 H1 HT 0.417000 1.0080 0 + 12117 WT1 4012 TIP3 H2 HT 0.417000 1.0080 0 + 12118 WT1 4013 TIP3 OH2 OT -0.834000 15.9994 0 + 12119 WT1 4013 TIP3 H1 HT 0.417000 1.0080 0 + 12120 WT1 4013 TIP3 H2 HT 0.417000 1.0080 0 + 12121 WT1 4014 TIP3 OH2 OT -0.834000 15.9994 0 + 12122 WT1 4014 TIP3 H1 HT 0.417000 1.0080 0 + 12123 WT1 4014 TIP3 H2 HT 0.417000 1.0080 0 + 12124 WT1 4015 TIP3 OH2 OT -0.834000 15.9994 0 + 12125 WT1 4015 TIP3 H1 HT 0.417000 1.0080 0 + 12126 WT1 4015 TIP3 H2 HT 0.417000 1.0080 0 + 12127 WT1 4016 TIP3 OH2 OT -0.834000 15.9994 0 + 12128 WT1 4016 TIP3 H1 HT 0.417000 1.0080 0 + 12129 WT1 4016 TIP3 H2 HT 0.417000 1.0080 0 + 12130 WT1 4017 TIP3 OH2 OT -0.834000 15.9994 0 + 12131 WT1 4017 TIP3 H1 HT 0.417000 1.0080 0 + 12132 WT1 4017 TIP3 H2 HT 0.417000 1.0080 0 + 12133 WT1 4018 TIP3 OH2 OT -0.834000 15.9994 0 + 12134 WT1 4018 TIP3 H1 HT 0.417000 1.0080 0 + 12135 WT1 4018 TIP3 H2 HT 0.417000 1.0080 0 + 12136 WT1 4019 TIP3 OH2 OT -0.834000 15.9994 0 + 12137 WT1 4019 TIP3 H1 HT 0.417000 1.0080 0 + 12138 WT1 4019 TIP3 H2 HT 0.417000 1.0080 0 + 12139 WT1 4020 TIP3 OH2 OT -0.834000 15.9994 0 + 12140 WT1 4020 TIP3 H1 HT 0.417000 1.0080 0 + 12141 WT1 4020 TIP3 H2 HT 0.417000 1.0080 0 + 12142 WT1 4021 TIP3 OH2 OT -0.834000 15.9994 0 + 12143 WT1 4021 TIP3 H1 HT 0.417000 1.0080 0 + 12144 WT1 4021 TIP3 H2 HT 0.417000 1.0080 0 + 12145 WT1 4022 TIP3 OH2 OT -0.834000 15.9994 0 + 12146 WT1 4022 TIP3 H1 HT 0.417000 1.0080 0 + 12147 WT1 4022 TIP3 H2 HT 0.417000 1.0080 0 + 12148 WT1 4023 TIP3 OH2 OT -0.834000 15.9994 0 + 12149 WT1 4023 TIP3 H1 HT 0.417000 1.0080 0 + 12150 WT1 4023 TIP3 H2 HT 0.417000 1.0080 0 + 12151 WT1 4025 TIP3 OH2 OT -0.834000 15.9994 0 + 12152 WT1 4025 TIP3 H1 HT 0.417000 1.0080 0 + 12153 WT1 4025 TIP3 H2 HT 0.417000 1.0080 0 + 12154 WT1 4026 TIP3 OH2 OT -0.834000 15.9994 0 + 12155 WT1 4026 TIP3 H1 HT 0.417000 1.0080 0 + 12156 WT1 4026 TIP3 H2 HT 0.417000 1.0080 0 + 12157 WT1 4027 TIP3 OH2 OT -0.834000 15.9994 0 + 12158 WT1 4027 TIP3 H1 HT 0.417000 1.0080 0 + 12159 WT1 4027 TIP3 H2 HT 0.417000 1.0080 0 + 12160 WT1 4028 TIP3 OH2 OT -0.834000 15.9994 0 + 12161 WT1 4028 TIP3 H1 HT 0.417000 1.0080 0 + 12162 WT1 4028 TIP3 H2 HT 0.417000 1.0080 0 + 12163 WT1 4029 TIP3 OH2 OT -0.834000 15.9994 0 + 12164 WT1 4029 TIP3 H1 HT 0.417000 1.0080 0 + 12165 WT1 4029 TIP3 H2 HT 0.417000 1.0080 0 + 12166 WT1 4030 TIP3 OH2 OT -0.834000 15.9994 0 + 12167 WT1 4030 TIP3 H1 HT 0.417000 1.0080 0 + 12168 WT1 4030 TIP3 H2 HT 0.417000 1.0080 0 + 12169 WT1 4031 TIP3 OH2 OT -0.834000 15.9994 0 + 12170 WT1 4031 TIP3 H1 HT 0.417000 1.0080 0 + 12171 WT1 4031 TIP3 H2 HT 0.417000 1.0080 0 + 12172 WT1 4032 TIP3 OH2 OT -0.834000 15.9994 0 + 12173 WT1 4032 TIP3 H1 HT 0.417000 1.0080 0 + 12174 WT1 4032 TIP3 H2 HT 0.417000 1.0080 0 + 12175 WT1 4033 TIP3 OH2 OT -0.834000 15.9994 0 + 12176 WT1 4033 TIP3 H1 HT 0.417000 1.0080 0 + 12177 WT1 4033 TIP3 H2 HT 0.417000 1.0080 0 + 12178 WT1 4034 TIP3 OH2 OT -0.834000 15.9994 0 + 12179 WT1 4034 TIP3 H1 HT 0.417000 1.0080 0 + 12180 WT1 4034 TIP3 H2 HT 0.417000 1.0080 0 + 12181 WT1 4035 TIP3 OH2 OT -0.834000 15.9994 0 + 12182 WT1 4035 TIP3 H1 HT 0.417000 1.0080 0 + 12183 WT1 4035 TIP3 H2 HT 0.417000 1.0080 0 + 12184 WT1 4036 TIP3 OH2 OT -0.834000 15.9994 0 + 12185 WT1 4036 TIP3 H1 HT 0.417000 1.0080 0 + 12186 WT1 4036 TIP3 H2 HT 0.417000 1.0080 0 + 12187 WT1 4037 TIP3 OH2 OT -0.834000 15.9994 0 + 12188 WT1 4037 TIP3 H1 HT 0.417000 1.0080 0 + 12189 WT1 4037 TIP3 H2 HT 0.417000 1.0080 0 + 12190 WT1 4039 TIP3 OH2 OT -0.834000 15.9994 0 + 12191 WT1 4039 TIP3 H1 HT 0.417000 1.0080 0 + 12192 WT1 4039 TIP3 H2 HT 0.417000 1.0080 0 + 12193 WT1 4040 TIP3 OH2 OT -0.834000 15.9994 0 + 12194 WT1 4040 TIP3 H1 HT 0.417000 1.0080 0 + 12195 WT1 4040 TIP3 H2 HT 0.417000 1.0080 0 + 12196 WT1 4041 TIP3 OH2 OT -0.834000 15.9994 0 + 12197 WT1 4041 TIP3 H1 HT 0.417000 1.0080 0 + 12198 WT1 4041 TIP3 H2 HT 0.417000 1.0080 0 + 12199 WT1 4042 TIP3 OH2 OT -0.834000 15.9994 0 + 12200 WT1 4042 TIP3 H1 HT 0.417000 1.0080 0 + 12201 WT1 4042 TIP3 H2 HT 0.417000 1.0080 0 + 12202 WT1 4043 TIP3 OH2 OT -0.834000 15.9994 0 + 12203 WT1 4043 TIP3 H1 HT 0.417000 1.0080 0 + 12204 WT1 4043 TIP3 H2 HT 0.417000 1.0080 0 + 12205 WT1 4044 TIP3 OH2 OT -0.834000 15.9994 0 + 12206 WT1 4044 TIP3 H1 HT 0.417000 1.0080 0 + 12207 WT1 4044 TIP3 H2 HT 0.417000 1.0080 0 + 12208 WT1 4045 TIP3 OH2 OT -0.834000 15.9994 0 + 12209 WT1 4045 TIP3 H1 HT 0.417000 1.0080 0 + 12210 WT1 4045 TIP3 H2 HT 0.417000 1.0080 0 + 12211 WT1 4046 TIP3 OH2 OT -0.834000 15.9994 0 + 12212 WT1 4046 TIP3 H1 HT 0.417000 1.0080 0 + 12213 WT1 4046 TIP3 H2 HT 0.417000 1.0080 0 + 12214 WT1 4047 TIP3 OH2 OT -0.834000 15.9994 0 + 12215 WT1 4047 TIP3 H1 HT 0.417000 1.0080 0 + 12216 WT1 4047 TIP3 H2 HT 0.417000 1.0080 0 + 12217 WT1 4048 TIP3 OH2 OT -0.834000 15.9994 0 + 12218 WT1 4048 TIP3 H1 HT 0.417000 1.0080 0 + 12219 WT1 4048 TIP3 H2 HT 0.417000 1.0080 0 + 12220 WT1 4049 TIP3 OH2 OT -0.834000 15.9994 0 + 12221 WT1 4049 TIP3 H1 HT 0.417000 1.0080 0 + 12222 WT1 4049 TIP3 H2 HT 0.417000 1.0080 0 + 12223 WT1 4050 TIP3 OH2 OT -0.834000 15.9994 0 + 12224 WT1 4050 TIP3 H1 HT 0.417000 1.0080 0 + 12225 WT1 4050 TIP3 H2 HT 0.417000 1.0080 0 + 12226 WT1 4052 TIP3 OH2 OT -0.834000 15.9994 0 + 12227 WT1 4052 TIP3 H1 HT 0.417000 1.0080 0 + 12228 WT1 4052 TIP3 H2 HT 0.417000 1.0080 0 + 12229 WT1 4053 TIP3 OH2 OT -0.834000 15.9994 0 + 12230 WT1 4053 TIP3 H1 HT 0.417000 1.0080 0 + 12231 WT1 4053 TIP3 H2 HT 0.417000 1.0080 0 + 12232 WT1 4055 TIP3 OH2 OT -0.834000 15.9994 0 + 12233 WT1 4055 TIP3 H1 HT 0.417000 1.0080 0 + 12234 WT1 4055 TIP3 H2 HT 0.417000 1.0080 0 + 12235 WT1 4056 TIP3 OH2 OT -0.834000 15.9994 0 + 12236 WT1 4056 TIP3 H1 HT 0.417000 1.0080 0 + 12237 WT1 4056 TIP3 H2 HT 0.417000 1.0080 0 + 12238 WT1 4057 TIP3 OH2 OT -0.834000 15.9994 0 + 12239 WT1 4057 TIP3 H1 HT 0.417000 1.0080 0 + 12240 WT1 4057 TIP3 H2 HT 0.417000 1.0080 0 + 12241 WT1 4059 TIP3 OH2 OT -0.834000 15.9994 0 + 12242 WT1 4059 TIP3 H1 HT 0.417000 1.0080 0 + 12243 WT1 4059 TIP3 H2 HT 0.417000 1.0080 0 + 12244 WT1 4060 TIP3 OH2 OT -0.834000 15.9994 0 + 12245 WT1 4060 TIP3 H1 HT 0.417000 1.0080 0 + 12246 WT1 4060 TIP3 H2 HT 0.417000 1.0080 0 + 12247 WT1 4061 TIP3 OH2 OT -0.834000 15.9994 0 + 12248 WT1 4061 TIP3 H1 HT 0.417000 1.0080 0 + 12249 WT1 4061 TIP3 H2 HT 0.417000 1.0080 0 + 12250 WT1 4062 TIP3 OH2 OT -0.834000 15.9994 0 + 12251 WT1 4062 TIP3 H1 HT 0.417000 1.0080 0 + 12252 WT1 4062 TIP3 H2 HT 0.417000 1.0080 0 + 12253 WT1 4064 TIP3 OH2 OT -0.834000 15.9994 0 + 12254 WT1 4064 TIP3 H1 HT 0.417000 1.0080 0 + 12255 WT1 4064 TIP3 H2 HT 0.417000 1.0080 0 + 12256 WT1 4065 TIP3 OH2 OT -0.834000 15.9994 0 + 12257 WT1 4065 TIP3 H1 HT 0.417000 1.0080 0 + 12258 WT1 4065 TIP3 H2 HT 0.417000 1.0080 0 + 12259 WT1 4067 TIP3 OH2 OT -0.834000 15.9994 0 + 12260 WT1 4067 TIP3 H1 HT 0.417000 1.0080 0 + 12261 WT1 4067 TIP3 H2 HT 0.417000 1.0080 0 + 12262 WT1 4068 TIP3 OH2 OT -0.834000 15.9994 0 + 12263 WT1 4068 TIP3 H1 HT 0.417000 1.0080 0 + 12264 WT1 4068 TIP3 H2 HT 0.417000 1.0080 0 + 12265 WT1 4069 TIP3 OH2 OT -0.834000 15.9994 0 + 12266 WT1 4069 TIP3 H1 HT 0.417000 1.0080 0 + 12267 WT1 4069 TIP3 H2 HT 0.417000 1.0080 0 + 12268 WT1 4070 TIP3 OH2 OT -0.834000 15.9994 0 + 12269 WT1 4070 TIP3 H1 HT 0.417000 1.0080 0 + 12270 WT1 4070 TIP3 H2 HT 0.417000 1.0080 0 + 12271 WT1 4071 TIP3 OH2 OT -0.834000 15.9994 0 + 12272 WT1 4071 TIP3 H1 HT 0.417000 1.0080 0 + 12273 WT1 4071 TIP3 H2 HT 0.417000 1.0080 0 + 12274 WT1 4072 TIP3 OH2 OT -0.834000 15.9994 0 + 12275 WT1 4072 TIP3 H1 HT 0.417000 1.0080 0 + 12276 WT1 4072 TIP3 H2 HT 0.417000 1.0080 0 + 12277 WT1 4073 TIP3 OH2 OT -0.834000 15.9994 0 + 12278 WT1 4073 TIP3 H1 HT 0.417000 1.0080 0 + 12279 WT1 4073 TIP3 H2 HT 0.417000 1.0080 0 + 12280 WT1 4074 TIP3 OH2 OT -0.834000 15.9994 0 + 12281 WT1 4074 TIP3 H1 HT 0.417000 1.0080 0 + 12282 WT1 4074 TIP3 H2 HT 0.417000 1.0080 0 + 12283 WT1 4075 TIP3 OH2 OT -0.834000 15.9994 0 + 12284 WT1 4075 TIP3 H1 HT 0.417000 1.0080 0 + 12285 WT1 4075 TIP3 H2 HT 0.417000 1.0080 0 + 12286 WT1 4076 TIP3 OH2 OT -0.834000 15.9994 0 + 12287 WT1 4076 TIP3 H1 HT 0.417000 1.0080 0 + 12288 WT1 4076 TIP3 H2 HT 0.417000 1.0080 0 + 12289 WT1 4077 TIP3 OH2 OT -0.834000 15.9994 0 + 12290 WT1 4077 TIP3 H1 HT 0.417000 1.0080 0 + 12291 WT1 4077 TIP3 H2 HT 0.417000 1.0080 0 + 12292 WT1 4078 TIP3 OH2 OT -0.834000 15.9994 0 + 12293 WT1 4078 TIP3 H1 HT 0.417000 1.0080 0 + 12294 WT1 4078 TIP3 H2 HT 0.417000 1.0080 0 + 12295 WT1 4079 TIP3 OH2 OT -0.834000 15.9994 0 + 12296 WT1 4079 TIP3 H1 HT 0.417000 1.0080 0 + 12297 WT1 4079 TIP3 H2 HT 0.417000 1.0080 0 + 12298 WT1 4081 TIP3 OH2 OT -0.834000 15.9994 0 + 12299 WT1 4081 TIP3 H1 HT 0.417000 1.0080 0 + 12300 WT1 4081 TIP3 H2 HT 0.417000 1.0080 0 + 12301 WT1 4082 TIP3 OH2 OT -0.834000 15.9994 0 + 12302 WT1 4082 TIP3 H1 HT 0.417000 1.0080 0 + 12303 WT1 4082 TIP3 H2 HT 0.417000 1.0080 0 + 12304 WT1 4084 TIP3 OH2 OT -0.834000 15.9994 0 + 12305 WT1 4084 TIP3 H1 HT 0.417000 1.0080 0 + 12306 WT1 4084 TIP3 H2 HT 0.417000 1.0080 0 + 12307 WT1 4085 TIP3 OH2 OT -0.834000 15.9994 0 + 12308 WT1 4085 TIP3 H1 HT 0.417000 1.0080 0 + 12309 WT1 4085 TIP3 H2 HT 0.417000 1.0080 0 + 12310 WT1 4087 TIP3 OH2 OT -0.834000 15.9994 0 + 12311 WT1 4087 TIP3 H1 HT 0.417000 1.0080 0 + 12312 WT1 4087 TIP3 H2 HT 0.417000 1.0080 0 + 12313 WT1 4089 TIP3 OH2 OT -0.834000 15.9994 0 + 12314 WT1 4089 TIP3 H1 HT 0.417000 1.0080 0 + 12315 WT1 4089 TIP3 H2 HT 0.417000 1.0080 0 + 12316 WT1 4090 TIP3 OH2 OT -0.834000 15.9994 0 + 12317 WT1 4090 TIP3 H1 HT 0.417000 1.0080 0 + 12318 WT1 4090 TIP3 H2 HT 0.417000 1.0080 0 + 12319 WT1 4091 TIP3 OH2 OT -0.834000 15.9994 0 + 12320 WT1 4091 TIP3 H1 HT 0.417000 1.0080 0 + 12321 WT1 4091 TIP3 H2 HT 0.417000 1.0080 0 + 12322 WT1 4092 TIP3 OH2 OT -0.834000 15.9994 0 + 12323 WT1 4092 TIP3 H1 HT 0.417000 1.0080 0 + 12324 WT1 4092 TIP3 H2 HT 0.417000 1.0080 0 + 12325 WT1 4093 TIP3 OH2 OT -0.834000 15.9994 0 + 12326 WT1 4093 TIP3 H1 HT 0.417000 1.0080 0 + 12327 WT1 4093 TIP3 H2 HT 0.417000 1.0080 0 + 12328 WT1 4095 TIP3 OH2 OT -0.834000 15.9994 0 + 12329 WT1 4095 TIP3 H1 HT 0.417000 1.0080 0 + 12330 WT1 4095 TIP3 H2 HT 0.417000 1.0080 0 + 12331 WT1 4097 TIP3 OH2 OT -0.834000 15.9994 0 + 12332 WT1 4097 TIP3 H1 HT 0.417000 1.0080 0 + 12333 WT1 4097 TIP3 H2 HT 0.417000 1.0080 0 + 12334 WT1 4098 TIP3 OH2 OT -0.834000 15.9994 0 + 12335 WT1 4098 TIP3 H1 HT 0.417000 1.0080 0 + 12336 WT1 4098 TIP3 H2 HT 0.417000 1.0080 0 + 12337 WT1 4099 TIP3 OH2 OT -0.834000 15.9994 0 + 12338 WT1 4099 TIP3 H1 HT 0.417000 1.0080 0 + 12339 WT1 4099 TIP3 H2 HT 0.417000 1.0080 0 + 12340 WT1 4100 TIP3 OH2 OT -0.834000 15.9994 0 + 12341 WT1 4100 TIP3 H1 HT 0.417000 1.0080 0 + 12342 WT1 4100 TIP3 H2 HT 0.417000 1.0080 0 + 12343 WT1 4101 TIP3 OH2 OT -0.834000 15.9994 0 + 12344 WT1 4101 TIP3 H1 HT 0.417000 1.0080 0 + 12345 WT1 4101 TIP3 H2 HT 0.417000 1.0080 0 + 12346 WT1 4104 TIP3 OH2 OT -0.834000 15.9994 0 + 12347 WT1 4104 TIP3 H1 HT 0.417000 1.0080 0 + 12348 WT1 4104 TIP3 H2 HT 0.417000 1.0080 0 + 12349 WT1 4106 TIP3 OH2 OT -0.834000 15.9994 0 + 12350 WT1 4106 TIP3 H1 HT 0.417000 1.0080 0 + 12351 WT1 4106 TIP3 H2 HT 0.417000 1.0080 0 + 12352 WT1 4108 TIP3 OH2 OT -0.834000 15.9994 0 + 12353 WT1 4108 TIP3 H1 HT 0.417000 1.0080 0 + 12354 WT1 4108 TIP3 H2 HT 0.417000 1.0080 0 + 12355 WT1 4109 TIP3 OH2 OT -0.834000 15.9994 0 + 12356 WT1 4109 TIP3 H1 HT 0.417000 1.0080 0 + 12357 WT1 4109 TIP3 H2 HT 0.417000 1.0080 0 + 12358 WT1 4112 TIP3 OH2 OT -0.834000 15.9994 0 + 12359 WT1 4112 TIP3 H1 HT 0.417000 1.0080 0 + 12360 WT1 4112 TIP3 H2 HT 0.417000 1.0080 0 + 12361 WT1 4113 TIP3 OH2 OT -0.834000 15.9994 0 + 12362 WT1 4113 TIP3 H1 HT 0.417000 1.0080 0 + 12363 WT1 4113 TIP3 H2 HT 0.417000 1.0080 0 + 12364 WT1 4114 TIP3 OH2 OT -0.834000 15.9994 0 + 12365 WT1 4114 TIP3 H1 HT 0.417000 1.0080 0 + 12366 WT1 4114 TIP3 H2 HT 0.417000 1.0080 0 + 12367 WT1 4115 TIP3 OH2 OT -0.834000 15.9994 0 + 12368 WT1 4115 TIP3 H1 HT 0.417000 1.0080 0 + 12369 WT1 4115 TIP3 H2 HT 0.417000 1.0080 0 + 12370 WT1 4116 TIP3 OH2 OT -0.834000 15.9994 0 + 12371 WT1 4116 TIP3 H1 HT 0.417000 1.0080 0 + 12372 WT1 4116 TIP3 H2 HT 0.417000 1.0080 0 + 12373 WT1 4117 TIP3 OH2 OT -0.834000 15.9994 0 + 12374 WT1 4117 TIP3 H1 HT 0.417000 1.0080 0 + 12375 WT1 4117 TIP3 H2 HT 0.417000 1.0080 0 + 12376 WT1 4118 TIP3 OH2 OT -0.834000 15.9994 0 + 12377 WT1 4118 TIP3 H1 HT 0.417000 1.0080 0 + 12378 WT1 4118 TIP3 H2 HT 0.417000 1.0080 0 + 12379 WT1 4119 TIP3 OH2 OT -0.834000 15.9994 0 + 12380 WT1 4119 TIP3 H1 HT 0.417000 1.0080 0 + 12381 WT1 4119 TIP3 H2 HT 0.417000 1.0080 0 + 12382 WT1 4120 TIP3 OH2 OT -0.834000 15.9994 0 + 12383 WT1 4120 TIP3 H1 HT 0.417000 1.0080 0 + 12384 WT1 4120 TIP3 H2 HT 0.417000 1.0080 0 + 12385 WT1 4121 TIP3 OH2 OT -0.834000 15.9994 0 + 12386 WT1 4121 TIP3 H1 HT 0.417000 1.0080 0 + 12387 WT1 4121 TIP3 H2 HT 0.417000 1.0080 0 + 12388 WT1 4123 TIP3 OH2 OT -0.834000 15.9994 0 + 12389 WT1 4123 TIP3 H1 HT 0.417000 1.0080 0 + 12390 WT1 4123 TIP3 H2 HT 0.417000 1.0080 0 + 12391 WT1 4125 TIP3 OH2 OT -0.834000 15.9994 0 + 12392 WT1 4125 TIP3 H1 HT 0.417000 1.0080 0 + 12393 WT1 4125 TIP3 H2 HT 0.417000 1.0080 0 + 12394 WT1 4128 TIP3 OH2 OT -0.834000 15.9994 0 + 12395 WT1 4128 TIP3 H1 HT 0.417000 1.0080 0 + 12396 WT1 4128 TIP3 H2 HT 0.417000 1.0080 0 + 12397 WT1 4130 TIP3 OH2 OT -0.834000 15.9994 0 + 12398 WT1 4130 TIP3 H1 HT 0.417000 1.0080 0 + 12399 WT1 4130 TIP3 H2 HT 0.417000 1.0080 0 + 12400 WT1 4131 TIP3 OH2 OT -0.834000 15.9994 0 + 12401 WT1 4131 TIP3 H1 HT 0.417000 1.0080 0 + 12402 WT1 4131 TIP3 H2 HT 0.417000 1.0080 0 + 12403 WT1 4132 TIP3 OH2 OT -0.834000 15.9994 0 + 12404 WT1 4132 TIP3 H1 HT 0.417000 1.0080 0 + 12405 WT1 4132 TIP3 H2 HT 0.417000 1.0080 0 + 12406 WT1 4133 TIP3 OH2 OT -0.834000 15.9994 0 + 12407 WT1 4133 TIP3 H1 HT 0.417000 1.0080 0 + 12408 WT1 4133 TIP3 H2 HT 0.417000 1.0080 0 + 12409 WT1 4134 TIP3 OH2 OT -0.834000 15.9994 0 + 12410 WT1 4134 TIP3 H1 HT 0.417000 1.0080 0 + 12411 WT1 4134 TIP3 H2 HT 0.417000 1.0080 0 + 12412 WT1 4135 TIP3 OH2 OT -0.834000 15.9994 0 + 12413 WT1 4135 TIP3 H1 HT 0.417000 1.0080 0 + 12414 WT1 4135 TIP3 H2 HT 0.417000 1.0080 0 + 12415 WT1 4137 TIP3 OH2 OT -0.834000 15.9994 0 + 12416 WT1 4137 TIP3 H1 HT 0.417000 1.0080 0 + 12417 WT1 4137 TIP3 H2 HT 0.417000 1.0080 0 + 12418 WT1 4138 TIP3 OH2 OT -0.834000 15.9994 0 + 12419 WT1 4138 TIP3 H1 HT 0.417000 1.0080 0 + 12420 WT1 4138 TIP3 H2 HT 0.417000 1.0080 0 + 12421 WT1 4139 TIP3 OH2 OT -0.834000 15.9994 0 + 12422 WT1 4139 TIP3 H1 HT 0.417000 1.0080 0 + 12423 WT1 4139 TIP3 H2 HT 0.417000 1.0080 0 + 12424 WT1 4141 TIP3 OH2 OT -0.834000 15.9994 0 + 12425 WT1 4141 TIP3 H1 HT 0.417000 1.0080 0 + 12426 WT1 4141 TIP3 H2 HT 0.417000 1.0080 0 + 12427 WT1 4142 TIP3 OH2 OT -0.834000 15.9994 0 + 12428 WT1 4142 TIP3 H1 HT 0.417000 1.0080 0 + 12429 WT1 4142 TIP3 H2 HT 0.417000 1.0080 0 + 12430 WT1 4143 TIP3 OH2 OT -0.834000 15.9994 0 + 12431 WT1 4143 TIP3 H1 HT 0.417000 1.0080 0 + 12432 WT1 4143 TIP3 H2 HT 0.417000 1.0080 0 + 12433 WT1 4144 TIP3 OH2 OT -0.834000 15.9994 0 + 12434 WT1 4144 TIP3 H1 HT 0.417000 1.0080 0 + 12435 WT1 4144 TIP3 H2 HT 0.417000 1.0080 0 + 12436 WT1 4145 TIP3 OH2 OT -0.834000 15.9994 0 + 12437 WT1 4145 TIP3 H1 HT 0.417000 1.0080 0 + 12438 WT1 4145 TIP3 H2 HT 0.417000 1.0080 0 + 12439 WT1 4149 TIP3 OH2 OT -0.834000 15.9994 0 + 12440 WT1 4149 TIP3 H1 HT 0.417000 1.0080 0 + 12441 WT1 4149 TIP3 H2 HT 0.417000 1.0080 0 + 12442 WT1 4152 TIP3 OH2 OT -0.834000 15.9994 0 + 12443 WT1 4152 TIP3 H1 HT 0.417000 1.0080 0 + 12444 WT1 4152 TIP3 H2 HT 0.417000 1.0080 0 + 12445 WT1 4153 TIP3 OH2 OT -0.834000 15.9994 0 + 12446 WT1 4153 TIP3 H1 HT 0.417000 1.0080 0 + 12447 WT1 4153 TIP3 H2 HT 0.417000 1.0080 0 + 12448 WT1 4154 TIP3 OH2 OT -0.834000 15.9994 0 + 12449 WT1 4154 TIP3 H1 HT 0.417000 1.0080 0 + 12450 WT1 4154 TIP3 H2 HT 0.417000 1.0080 0 + 12451 WT1 4155 TIP3 OH2 OT -0.834000 15.9994 0 + 12452 WT1 4155 TIP3 H1 HT 0.417000 1.0080 0 + 12453 WT1 4155 TIP3 H2 HT 0.417000 1.0080 0 + 12454 WT1 4156 TIP3 OH2 OT -0.834000 15.9994 0 + 12455 WT1 4156 TIP3 H1 HT 0.417000 1.0080 0 + 12456 WT1 4156 TIP3 H2 HT 0.417000 1.0080 0 + 12457 WT1 4157 TIP3 OH2 OT -0.834000 15.9994 0 + 12458 WT1 4157 TIP3 H1 HT 0.417000 1.0080 0 + 12459 WT1 4157 TIP3 H2 HT 0.417000 1.0080 0 + 12460 WT1 4158 TIP3 OH2 OT -0.834000 15.9994 0 + 12461 WT1 4158 TIP3 H1 HT 0.417000 1.0080 0 + 12462 WT1 4158 TIP3 H2 HT 0.417000 1.0080 0 + 12463 WT1 4159 TIP3 OH2 OT -0.834000 15.9994 0 + 12464 WT1 4159 TIP3 H1 HT 0.417000 1.0080 0 + 12465 WT1 4159 TIP3 H2 HT 0.417000 1.0080 0 + 12466 WT1 4160 TIP3 OH2 OT -0.834000 15.9994 0 + 12467 WT1 4160 TIP3 H1 HT 0.417000 1.0080 0 + 12468 WT1 4160 TIP3 H2 HT 0.417000 1.0080 0 + 12469 WT1 4161 TIP3 OH2 OT -0.834000 15.9994 0 + 12470 WT1 4161 TIP3 H1 HT 0.417000 1.0080 0 + 12471 WT1 4161 TIP3 H2 HT 0.417000 1.0080 0 + 12472 WT1 4163 TIP3 OH2 OT -0.834000 15.9994 0 + 12473 WT1 4163 TIP3 H1 HT 0.417000 1.0080 0 + 12474 WT1 4163 TIP3 H2 HT 0.417000 1.0080 0 + 12475 WT1 4164 TIP3 OH2 OT -0.834000 15.9994 0 + 12476 WT1 4164 TIP3 H1 HT 0.417000 1.0080 0 + 12477 WT1 4164 TIP3 H2 HT 0.417000 1.0080 0 + 12478 WT1 4169 TIP3 OH2 OT -0.834000 15.9994 0 + 12479 WT1 4169 TIP3 H1 HT 0.417000 1.0080 0 + 12480 WT1 4169 TIP3 H2 HT 0.417000 1.0080 0 + 12481 WT1 4172 TIP3 OH2 OT -0.834000 15.9994 0 + 12482 WT1 4172 TIP3 H1 HT 0.417000 1.0080 0 + 12483 WT1 4172 TIP3 H2 HT 0.417000 1.0080 0 + 12484 WT1 4173 TIP3 OH2 OT -0.834000 15.9994 0 + 12485 WT1 4173 TIP3 H1 HT 0.417000 1.0080 0 + 12486 WT1 4173 TIP3 H2 HT 0.417000 1.0080 0 + 12487 WT1 4174 TIP3 OH2 OT -0.834000 15.9994 0 + 12488 WT1 4174 TIP3 H1 HT 0.417000 1.0080 0 + 12489 WT1 4174 TIP3 H2 HT 0.417000 1.0080 0 + 12490 WT1 4175 TIP3 OH2 OT -0.834000 15.9994 0 + 12491 WT1 4175 TIP3 H1 HT 0.417000 1.0080 0 + 12492 WT1 4175 TIP3 H2 HT 0.417000 1.0080 0 + 12493 WT1 4176 TIP3 OH2 OT -0.834000 15.9994 0 + 12494 WT1 4176 TIP3 H1 HT 0.417000 1.0080 0 + 12495 WT1 4176 TIP3 H2 HT 0.417000 1.0080 0 + 12496 WT1 4177 TIP3 OH2 OT -0.834000 15.9994 0 + 12497 WT1 4177 TIP3 H1 HT 0.417000 1.0080 0 + 12498 WT1 4177 TIP3 H2 HT 0.417000 1.0080 0 + 12499 WT1 4178 TIP3 OH2 OT -0.834000 15.9994 0 + 12500 WT1 4178 TIP3 H1 HT 0.417000 1.0080 0 + 12501 WT1 4178 TIP3 H2 HT 0.417000 1.0080 0 + 12502 WT1 4179 TIP3 OH2 OT -0.834000 15.9994 0 + 12503 WT1 4179 TIP3 H1 HT 0.417000 1.0080 0 + 12504 WT1 4179 TIP3 H2 HT 0.417000 1.0080 0 + 12505 WT1 4180 TIP3 OH2 OT -0.834000 15.9994 0 + 12506 WT1 4180 TIP3 H1 HT 0.417000 1.0080 0 + 12507 WT1 4180 TIP3 H2 HT 0.417000 1.0080 0 + 12508 WT1 4181 TIP3 OH2 OT -0.834000 15.9994 0 + 12509 WT1 4181 TIP3 H1 HT 0.417000 1.0080 0 + 12510 WT1 4181 TIP3 H2 HT 0.417000 1.0080 0 + 12511 WT1 4182 TIP3 OH2 OT -0.834000 15.9994 0 + 12512 WT1 4182 TIP3 H1 HT 0.417000 1.0080 0 + 12513 WT1 4182 TIP3 H2 HT 0.417000 1.0080 0 + 12514 WT1 4183 TIP3 OH2 OT -0.834000 15.9994 0 + 12515 WT1 4183 TIP3 H1 HT 0.417000 1.0080 0 + 12516 WT1 4183 TIP3 H2 HT 0.417000 1.0080 0 + 12517 WT1 4184 TIP3 OH2 OT -0.834000 15.9994 0 + 12518 WT1 4184 TIP3 H1 HT 0.417000 1.0080 0 + 12519 WT1 4184 TIP3 H2 HT 0.417000 1.0080 0 + 12520 WT1 4186 TIP3 OH2 OT -0.834000 15.9994 0 + 12521 WT1 4186 TIP3 H1 HT 0.417000 1.0080 0 + 12522 WT1 4186 TIP3 H2 HT 0.417000 1.0080 0 + 12523 WT1 4187 TIP3 OH2 OT -0.834000 15.9994 0 + 12524 WT1 4187 TIP3 H1 HT 0.417000 1.0080 0 + 12525 WT1 4187 TIP3 H2 HT 0.417000 1.0080 0 + 12526 WT1 4193 TIP3 OH2 OT -0.834000 15.9994 0 + 12527 WT1 4193 TIP3 H1 HT 0.417000 1.0080 0 + 12528 WT1 4193 TIP3 H2 HT 0.417000 1.0080 0 + 12529 WT1 4194 TIP3 OH2 OT -0.834000 15.9994 0 + 12530 WT1 4194 TIP3 H1 HT 0.417000 1.0080 0 + 12531 WT1 4194 TIP3 H2 HT 0.417000 1.0080 0 + 12532 WT1 4195 TIP3 OH2 OT -0.834000 15.9994 0 + 12533 WT1 4195 TIP3 H1 HT 0.417000 1.0080 0 + 12534 WT1 4195 TIP3 H2 HT 0.417000 1.0080 0 + 12535 WT1 4196 TIP3 OH2 OT -0.834000 15.9994 0 + 12536 WT1 4196 TIP3 H1 HT 0.417000 1.0080 0 + 12537 WT1 4196 TIP3 H2 HT 0.417000 1.0080 0 + 12538 WT1 4197 TIP3 OH2 OT -0.834000 15.9994 0 + 12539 WT1 4197 TIP3 H1 HT 0.417000 1.0080 0 + 12540 WT1 4197 TIP3 H2 HT 0.417000 1.0080 0 + 12541 WT1 4198 TIP3 OH2 OT -0.834000 15.9994 0 + 12542 WT1 4198 TIP3 H1 HT 0.417000 1.0080 0 + 12543 WT1 4198 TIP3 H2 HT 0.417000 1.0080 0 + 12544 WT1 4199 TIP3 OH2 OT -0.834000 15.9994 0 + 12545 WT1 4199 TIP3 H1 HT 0.417000 1.0080 0 + 12546 WT1 4199 TIP3 H2 HT 0.417000 1.0080 0 + 12547 WT1 4200 TIP3 OH2 OT -0.834000 15.9994 0 + 12548 WT1 4200 TIP3 H1 HT 0.417000 1.0080 0 + 12549 WT1 4200 TIP3 H2 HT 0.417000 1.0080 0 + 12550 WT1 4201 TIP3 OH2 OT -0.834000 15.9994 0 + 12551 WT1 4201 TIP3 H1 HT 0.417000 1.0080 0 + 12552 WT1 4201 TIP3 H2 HT 0.417000 1.0080 0 + 12553 WT1 4202 TIP3 OH2 OT -0.834000 15.9994 0 + 12554 WT1 4202 TIP3 H1 HT 0.417000 1.0080 0 + 12555 WT1 4202 TIP3 H2 HT 0.417000 1.0080 0 + 12556 WT1 4203 TIP3 OH2 OT -0.834000 15.9994 0 + 12557 WT1 4203 TIP3 H1 HT 0.417000 1.0080 0 + 12558 WT1 4203 TIP3 H2 HT 0.417000 1.0080 0 + 12559 WT1 4204 TIP3 OH2 OT -0.834000 15.9994 0 + 12560 WT1 4204 TIP3 H1 HT 0.417000 1.0080 0 + 12561 WT1 4204 TIP3 H2 HT 0.417000 1.0080 0 + 12562 WT1 4205 TIP3 OH2 OT -0.834000 15.9994 0 + 12563 WT1 4205 TIP3 H1 HT 0.417000 1.0080 0 + 12564 WT1 4205 TIP3 H2 HT 0.417000 1.0080 0 + 12565 WT1 4206 TIP3 OH2 OT -0.834000 15.9994 0 + 12566 WT1 4206 TIP3 H1 HT 0.417000 1.0080 0 + 12567 WT1 4206 TIP3 H2 HT 0.417000 1.0080 0 + 12568 WT1 4207 TIP3 OH2 OT -0.834000 15.9994 0 + 12569 WT1 4207 TIP3 H1 HT 0.417000 1.0080 0 + 12570 WT1 4207 TIP3 H2 HT 0.417000 1.0080 0 + 12571 WT1 4210 TIP3 OH2 OT -0.834000 15.9994 0 + 12572 WT1 4210 TIP3 H1 HT 0.417000 1.0080 0 + 12573 WT1 4210 TIP3 H2 HT 0.417000 1.0080 0 + 12574 WT1 4212 TIP3 OH2 OT -0.834000 15.9994 0 + 12575 WT1 4212 TIP3 H1 HT 0.417000 1.0080 0 + 12576 WT1 4212 TIP3 H2 HT 0.417000 1.0080 0 + 12577 WT1 4213 TIP3 OH2 OT -0.834000 15.9994 0 + 12578 WT1 4213 TIP3 H1 HT 0.417000 1.0080 0 + 12579 WT1 4213 TIP3 H2 HT 0.417000 1.0080 0 + 12580 WT1 4214 TIP3 OH2 OT -0.834000 15.9994 0 + 12581 WT1 4214 TIP3 H1 HT 0.417000 1.0080 0 + 12582 WT1 4214 TIP3 H2 HT 0.417000 1.0080 0 + 12583 WT1 4216 TIP3 OH2 OT -0.834000 15.9994 0 + 12584 WT1 4216 TIP3 H1 HT 0.417000 1.0080 0 + 12585 WT1 4216 TIP3 H2 HT 0.417000 1.0080 0 + 12586 WT1 4217 TIP3 OH2 OT -0.834000 15.9994 0 + 12587 WT1 4217 TIP3 H1 HT 0.417000 1.0080 0 + 12588 WT1 4217 TIP3 H2 HT 0.417000 1.0080 0 + 12589 WT1 4218 TIP3 OH2 OT -0.834000 15.9994 0 + 12590 WT1 4218 TIP3 H1 HT 0.417000 1.0080 0 + 12591 WT1 4218 TIP3 H2 HT 0.417000 1.0080 0 + 12592 WT1 4219 TIP3 OH2 OT -0.834000 15.9994 0 + 12593 WT1 4219 TIP3 H1 HT 0.417000 1.0080 0 + 12594 WT1 4219 TIP3 H2 HT 0.417000 1.0080 0 + 12595 WT1 4220 TIP3 OH2 OT -0.834000 15.9994 0 + 12596 WT1 4220 TIP3 H1 HT 0.417000 1.0080 0 + 12597 WT1 4220 TIP3 H2 HT 0.417000 1.0080 0 + 12598 WT1 4221 TIP3 OH2 OT -0.834000 15.9994 0 + 12599 WT1 4221 TIP3 H1 HT 0.417000 1.0080 0 + 12600 WT1 4221 TIP3 H2 HT 0.417000 1.0080 0 + 12601 WT1 4222 TIP3 OH2 OT -0.834000 15.9994 0 + 12602 WT1 4222 TIP3 H1 HT 0.417000 1.0080 0 + 12603 WT1 4222 TIP3 H2 HT 0.417000 1.0080 0 + 12604 WT1 4223 TIP3 OH2 OT -0.834000 15.9994 0 + 12605 WT1 4223 TIP3 H1 HT 0.417000 1.0080 0 + 12606 WT1 4223 TIP3 H2 HT 0.417000 1.0080 0 + 12607 WT1 4224 TIP3 OH2 OT -0.834000 15.9994 0 + 12608 WT1 4224 TIP3 H1 HT 0.417000 1.0080 0 + 12609 WT1 4224 TIP3 H2 HT 0.417000 1.0080 0 + 12610 WT1 4225 TIP3 OH2 OT -0.834000 15.9994 0 + 12611 WT1 4225 TIP3 H1 HT 0.417000 1.0080 0 + 12612 WT1 4225 TIP3 H2 HT 0.417000 1.0080 0 + 12613 WT1 4226 TIP3 OH2 OT -0.834000 15.9994 0 + 12614 WT1 4226 TIP3 H1 HT 0.417000 1.0080 0 + 12615 WT1 4226 TIP3 H2 HT 0.417000 1.0080 0 + 12616 WT1 4227 TIP3 OH2 OT -0.834000 15.9994 0 + 12617 WT1 4227 TIP3 H1 HT 0.417000 1.0080 0 + 12618 WT1 4227 TIP3 H2 HT 0.417000 1.0080 0 + 12619 WT1 4229 TIP3 OH2 OT -0.834000 15.9994 0 + 12620 WT1 4229 TIP3 H1 HT 0.417000 1.0080 0 + 12621 WT1 4229 TIP3 H2 HT 0.417000 1.0080 0 + 12622 WT1 4230 TIP3 OH2 OT -0.834000 15.9994 0 + 12623 WT1 4230 TIP3 H1 HT 0.417000 1.0080 0 + 12624 WT1 4230 TIP3 H2 HT 0.417000 1.0080 0 + 12625 WT1 4232 TIP3 OH2 OT -0.834000 15.9994 0 + 12626 WT1 4232 TIP3 H1 HT 0.417000 1.0080 0 + 12627 WT1 4232 TIP3 H2 HT 0.417000 1.0080 0 + 12628 WT1 4234 TIP3 OH2 OT -0.834000 15.9994 0 + 12629 WT1 4234 TIP3 H1 HT 0.417000 1.0080 0 + 12630 WT1 4234 TIP3 H2 HT 0.417000 1.0080 0 + 12631 WT1 4236 TIP3 OH2 OT -0.834000 15.9994 0 + 12632 WT1 4236 TIP3 H1 HT 0.417000 1.0080 0 + 12633 WT1 4236 TIP3 H2 HT 0.417000 1.0080 0 + 12634 WT1 4237 TIP3 OH2 OT -0.834000 15.9994 0 + 12635 WT1 4237 TIP3 H1 HT 0.417000 1.0080 0 + 12636 WT1 4237 TIP3 H2 HT 0.417000 1.0080 0 + 12637 WT1 4238 TIP3 OH2 OT -0.834000 15.9994 0 + 12638 WT1 4238 TIP3 H1 HT 0.417000 1.0080 0 + 12639 WT1 4238 TIP3 H2 HT 0.417000 1.0080 0 + 12640 WT1 4239 TIP3 OH2 OT -0.834000 15.9994 0 + 12641 WT1 4239 TIP3 H1 HT 0.417000 1.0080 0 + 12642 WT1 4239 TIP3 H2 HT 0.417000 1.0080 0 + 12643 WT1 4240 TIP3 OH2 OT -0.834000 15.9994 0 + 12644 WT1 4240 TIP3 H1 HT 0.417000 1.0080 0 + 12645 WT1 4240 TIP3 H2 HT 0.417000 1.0080 0 + 12646 WT1 4241 TIP3 OH2 OT -0.834000 15.9994 0 + 12647 WT1 4241 TIP3 H1 HT 0.417000 1.0080 0 + 12648 WT1 4241 TIP3 H2 HT 0.417000 1.0080 0 + 12649 WT1 4242 TIP3 OH2 OT -0.834000 15.9994 0 + 12650 WT1 4242 TIP3 H1 HT 0.417000 1.0080 0 + 12651 WT1 4242 TIP3 H2 HT 0.417000 1.0080 0 + 12652 WT1 4245 TIP3 OH2 OT -0.834000 15.9994 0 + 12653 WT1 4245 TIP3 H1 HT 0.417000 1.0080 0 + 12654 WT1 4245 TIP3 H2 HT 0.417000 1.0080 0 + 12655 WT1 4246 TIP3 OH2 OT -0.834000 15.9994 0 + 12656 WT1 4246 TIP3 H1 HT 0.417000 1.0080 0 + 12657 WT1 4246 TIP3 H2 HT 0.417000 1.0080 0 + 12658 WT1 4247 TIP3 OH2 OT -0.834000 15.9994 0 + 12659 WT1 4247 TIP3 H1 HT 0.417000 1.0080 0 + 12660 WT1 4247 TIP3 H2 HT 0.417000 1.0080 0 + 12661 WT1 4248 TIP3 OH2 OT -0.834000 15.9994 0 + 12662 WT1 4248 TIP3 H1 HT 0.417000 1.0080 0 + 12663 WT1 4248 TIP3 H2 HT 0.417000 1.0080 0 + 12664 WT1 4249 TIP3 OH2 OT -0.834000 15.9994 0 + 12665 WT1 4249 TIP3 H1 HT 0.417000 1.0080 0 + 12666 WT1 4249 TIP3 H2 HT 0.417000 1.0080 0 + 12667 WT1 4250 TIP3 OH2 OT -0.834000 15.9994 0 + 12668 WT1 4250 TIP3 H1 HT 0.417000 1.0080 0 + 12669 WT1 4250 TIP3 H2 HT 0.417000 1.0080 0 + 12670 WT1 4252 TIP3 OH2 OT -0.834000 15.9994 0 + 12671 WT1 4252 TIP3 H1 HT 0.417000 1.0080 0 + 12672 WT1 4252 TIP3 H2 HT 0.417000 1.0080 0 + 12673 WT1 4253 TIP3 OH2 OT -0.834000 15.9994 0 + 12674 WT1 4253 TIP3 H1 HT 0.417000 1.0080 0 + 12675 WT1 4253 TIP3 H2 HT 0.417000 1.0080 0 + 12676 WT1 4254 TIP3 OH2 OT -0.834000 15.9994 0 + 12677 WT1 4254 TIP3 H1 HT 0.417000 1.0080 0 + 12678 WT1 4254 TIP3 H2 HT 0.417000 1.0080 0 + 12679 WT1 4256 TIP3 OH2 OT -0.834000 15.9994 0 + 12680 WT1 4256 TIP3 H1 HT 0.417000 1.0080 0 + 12681 WT1 4256 TIP3 H2 HT 0.417000 1.0080 0 + 12682 WT1 4257 TIP3 OH2 OT -0.834000 15.9994 0 + 12683 WT1 4257 TIP3 H1 HT 0.417000 1.0080 0 + 12684 WT1 4257 TIP3 H2 HT 0.417000 1.0080 0 + 12685 WT1 4258 TIP3 OH2 OT -0.834000 15.9994 0 + 12686 WT1 4258 TIP3 H1 HT 0.417000 1.0080 0 + 12687 WT1 4258 TIP3 H2 HT 0.417000 1.0080 0 + 12688 WT1 4259 TIP3 OH2 OT -0.834000 15.9994 0 + 12689 WT1 4259 TIP3 H1 HT 0.417000 1.0080 0 + 12690 WT1 4259 TIP3 H2 HT 0.417000 1.0080 0 + 12691 WT1 4261 TIP3 OH2 OT -0.834000 15.9994 0 + 12692 WT1 4261 TIP3 H1 HT 0.417000 1.0080 0 + 12693 WT1 4261 TIP3 H2 HT 0.417000 1.0080 0 + 12694 WT1 4262 TIP3 OH2 OT -0.834000 15.9994 0 + 12695 WT1 4262 TIP3 H1 HT 0.417000 1.0080 0 + 12696 WT1 4262 TIP3 H2 HT 0.417000 1.0080 0 + 12697 WT1 4264 TIP3 OH2 OT -0.834000 15.9994 0 + 12698 WT1 4264 TIP3 H1 HT 0.417000 1.0080 0 + 12699 WT1 4264 TIP3 H2 HT 0.417000 1.0080 0 + 12700 WT1 4265 TIP3 OH2 OT -0.834000 15.9994 0 + 12701 WT1 4265 TIP3 H1 HT 0.417000 1.0080 0 + 12702 WT1 4265 TIP3 H2 HT 0.417000 1.0080 0 + 12703 WT1 4266 TIP3 OH2 OT -0.834000 15.9994 0 + 12704 WT1 4266 TIP3 H1 HT 0.417000 1.0080 0 + 12705 WT1 4266 TIP3 H2 HT 0.417000 1.0080 0 + 12706 WT1 4267 TIP3 OH2 OT -0.834000 15.9994 0 + 12707 WT1 4267 TIP3 H1 HT 0.417000 1.0080 0 + 12708 WT1 4267 TIP3 H2 HT 0.417000 1.0080 0 + 12709 WT1 4268 TIP3 OH2 OT -0.834000 15.9994 0 + 12710 WT1 4268 TIP3 H1 HT 0.417000 1.0080 0 + 12711 WT1 4268 TIP3 H2 HT 0.417000 1.0080 0 + 12712 WT1 4269 TIP3 OH2 OT -0.834000 15.9994 0 + 12713 WT1 4269 TIP3 H1 HT 0.417000 1.0080 0 + 12714 WT1 4269 TIP3 H2 HT 0.417000 1.0080 0 + 12715 WT1 4275 TIP3 OH2 OT -0.834000 15.9994 0 + 12716 WT1 4275 TIP3 H1 HT 0.417000 1.0080 0 + 12717 WT1 4275 TIP3 H2 HT 0.417000 1.0080 0 + 12718 WT1 4276 TIP3 OH2 OT -0.834000 15.9994 0 + 12719 WT1 4276 TIP3 H1 HT 0.417000 1.0080 0 + 12720 WT1 4276 TIP3 H2 HT 0.417000 1.0080 0 + 12721 WT1 4277 TIP3 OH2 OT -0.834000 15.9994 0 + 12722 WT1 4277 TIP3 H1 HT 0.417000 1.0080 0 + 12723 WT1 4277 TIP3 H2 HT 0.417000 1.0080 0 + 12724 WT1 4278 TIP3 OH2 OT -0.834000 15.9994 0 + 12725 WT1 4278 TIP3 H1 HT 0.417000 1.0080 0 + 12726 WT1 4278 TIP3 H2 HT 0.417000 1.0080 0 + 12727 WT1 4279 TIP3 OH2 OT -0.834000 15.9994 0 + 12728 WT1 4279 TIP3 H1 HT 0.417000 1.0080 0 + 12729 WT1 4279 TIP3 H2 HT 0.417000 1.0080 0 + 12730 WT1 4280 TIP3 OH2 OT -0.834000 15.9994 0 + 12731 WT1 4280 TIP3 H1 HT 0.417000 1.0080 0 + 12732 WT1 4280 TIP3 H2 HT 0.417000 1.0080 0 + 12733 WT1 4281 TIP3 OH2 OT -0.834000 15.9994 0 + 12734 WT1 4281 TIP3 H1 HT 0.417000 1.0080 0 + 12735 WT1 4281 TIP3 H2 HT 0.417000 1.0080 0 + 12736 WT1 4282 TIP3 OH2 OT -0.834000 15.9994 0 + 12737 WT1 4282 TIP3 H1 HT 0.417000 1.0080 0 + 12738 WT1 4282 TIP3 H2 HT 0.417000 1.0080 0 + 12739 WT1 4283 TIP3 OH2 OT -0.834000 15.9994 0 + 12740 WT1 4283 TIP3 H1 HT 0.417000 1.0080 0 + 12741 WT1 4283 TIP3 H2 HT 0.417000 1.0080 0 + 12742 WT1 4284 TIP3 OH2 OT -0.834000 15.9994 0 + 12743 WT1 4284 TIP3 H1 HT 0.417000 1.0080 0 + 12744 WT1 4284 TIP3 H2 HT 0.417000 1.0080 0 + 12745 WT1 4285 TIP3 OH2 OT -0.834000 15.9994 0 + 12746 WT1 4285 TIP3 H1 HT 0.417000 1.0080 0 + 12747 WT1 4285 TIP3 H2 HT 0.417000 1.0080 0 + 12748 WT1 4286 TIP3 OH2 OT -0.834000 15.9994 0 + 12749 WT1 4286 TIP3 H1 HT 0.417000 1.0080 0 + 12750 WT1 4286 TIP3 H2 HT 0.417000 1.0080 0 + 12751 WT1 4287 TIP3 OH2 OT -0.834000 15.9994 0 + 12752 WT1 4287 TIP3 H1 HT 0.417000 1.0080 0 + 12753 WT1 4287 TIP3 H2 HT 0.417000 1.0080 0 + 12754 WT1 4288 TIP3 OH2 OT -0.834000 15.9994 0 + 12755 WT1 4288 TIP3 H1 HT 0.417000 1.0080 0 + 12756 WT1 4288 TIP3 H2 HT 0.417000 1.0080 0 + 12757 WT1 4289 TIP3 OH2 OT -0.834000 15.9994 0 + 12758 WT1 4289 TIP3 H1 HT 0.417000 1.0080 0 + 12759 WT1 4289 TIP3 H2 HT 0.417000 1.0080 0 + 12760 WT1 4290 TIP3 OH2 OT -0.834000 15.9994 0 + 12761 WT1 4290 TIP3 H1 HT 0.417000 1.0080 0 + 12762 WT1 4290 TIP3 H2 HT 0.417000 1.0080 0 + 12763 WT1 4292 TIP3 OH2 OT -0.834000 15.9994 0 + 12764 WT1 4292 TIP3 H1 HT 0.417000 1.0080 0 + 12765 WT1 4292 TIP3 H2 HT 0.417000 1.0080 0 + 12766 WT1 4293 TIP3 OH2 OT -0.834000 15.9994 0 + 12767 WT1 4293 TIP3 H1 HT 0.417000 1.0080 0 + 12768 WT1 4293 TIP3 H2 HT 0.417000 1.0080 0 + 12769 WT1 4294 TIP3 OH2 OT -0.834000 15.9994 0 + 12770 WT1 4294 TIP3 H1 HT 0.417000 1.0080 0 + 12771 WT1 4294 TIP3 H2 HT 0.417000 1.0080 0 + 12772 WT1 4295 TIP3 OH2 OT -0.834000 15.9994 0 + 12773 WT1 4295 TIP3 H1 HT 0.417000 1.0080 0 + 12774 WT1 4295 TIP3 H2 HT 0.417000 1.0080 0 + 12775 WT1 4296 TIP3 OH2 OT -0.834000 15.9994 0 + 12776 WT1 4296 TIP3 H1 HT 0.417000 1.0080 0 + 12777 WT1 4296 TIP3 H2 HT 0.417000 1.0080 0 + 12778 WT1 4297 TIP3 OH2 OT -0.834000 15.9994 0 + 12779 WT1 4297 TIP3 H1 HT 0.417000 1.0080 0 + 12780 WT1 4297 TIP3 H2 HT 0.417000 1.0080 0 + 12781 WT1 4299 TIP3 OH2 OT -0.834000 15.9994 0 + 12782 WT1 4299 TIP3 H1 HT 0.417000 1.0080 0 + 12783 WT1 4299 TIP3 H2 HT 0.417000 1.0080 0 + 12784 WT1 4300 TIP3 OH2 OT -0.834000 15.9994 0 + 12785 WT1 4300 TIP3 H1 HT 0.417000 1.0080 0 + 12786 WT1 4300 TIP3 H2 HT 0.417000 1.0080 0 + 12787 WT1 4301 TIP3 OH2 OT -0.834000 15.9994 0 + 12788 WT1 4301 TIP3 H1 HT 0.417000 1.0080 0 + 12789 WT1 4301 TIP3 H2 HT 0.417000 1.0080 0 + 12790 WT1 4302 TIP3 OH2 OT -0.834000 15.9994 0 + 12791 WT1 4302 TIP3 H1 HT 0.417000 1.0080 0 + 12792 WT1 4302 TIP3 H2 HT 0.417000 1.0080 0 + 12793 WT1 4303 TIP3 OH2 OT -0.834000 15.9994 0 + 12794 WT1 4303 TIP3 H1 HT 0.417000 1.0080 0 + 12795 WT1 4303 TIP3 H2 HT 0.417000 1.0080 0 + 12796 WT1 4304 TIP3 OH2 OT -0.834000 15.9994 0 + 12797 WT1 4304 TIP3 H1 HT 0.417000 1.0080 0 + 12798 WT1 4304 TIP3 H2 HT 0.417000 1.0080 0 + 12799 WT1 4305 TIP3 OH2 OT -0.834000 15.9994 0 + 12800 WT1 4305 TIP3 H1 HT 0.417000 1.0080 0 + 12801 WT1 4305 TIP3 H2 HT 0.417000 1.0080 0 + 12802 WT1 4306 TIP3 OH2 OT -0.834000 15.9994 0 + 12803 WT1 4306 TIP3 H1 HT 0.417000 1.0080 0 + 12804 WT1 4306 TIP3 H2 HT 0.417000 1.0080 0 + 12805 WT1 4307 TIP3 OH2 OT -0.834000 15.9994 0 + 12806 WT1 4307 TIP3 H1 HT 0.417000 1.0080 0 + 12807 WT1 4307 TIP3 H2 HT 0.417000 1.0080 0 + 12808 WT1 4308 TIP3 OH2 OT -0.834000 15.9994 0 + 12809 WT1 4308 TIP3 H1 HT 0.417000 1.0080 0 + 12810 WT1 4308 TIP3 H2 HT 0.417000 1.0080 0 + 12811 WT1 4309 TIP3 OH2 OT -0.834000 15.9994 0 + 12812 WT1 4309 TIP3 H1 HT 0.417000 1.0080 0 + 12813 WT1 4309 TIP3 H2 HT 0.417000 1.0080 0 + 12814 WT1 4310 TIP3 OH2 OT -0.834000 15.9994 0 + 12815 WT1 4310 TIP3 H1 HT 0.417000 1.0080 0 + 12816 WT1 4310 TIP3 H2 HT 0.417000 1.0080 0 + 12817 WT1 4311 TIP3 OH2 OT -0.834000 15.9994 0 + 12818 WT1 4311 TIP3 H1 HT 0.417000 1.0080 0 + 12819 WT1 4311 TIP3 H2 HT 0.417000 1.0080 0 + 12820 WT1 4312 TIP3 OH2 OT -0.834000 15.9994 0 + 12821 WT1 4312 TIP3 H1 HT 0.417000 1.0080 0 + 12822 WT1 4312 TIP3 H2 HT 0.417000 1.0080 0 + 12823 WT1 4314 TIP3 OH2 OT -0.834000 15.9994 0 + 12824 WT1 4314 TIP3 H1 HT 0.417000 1.0080 0 + 12825 WT1 4314 TIP3 H2 HT 0.417000 1.0080 0 + 12826 WT1 4316 TIP3 OH2 OT -0.834000 15.9994 0 + 12827 WT1 4316 TIP3 H1 HT 0.417000 1.0080 0 + 12828 WT1 4316 TIP3 H2 HT 0.417000 1.0080 0 + 12829 WT1 4317 TIP3 OH2 OT -0.834000 15.9994 0 + 12830 WT1 4317 TIP3 H1 HT 0.417000 1.0080 0 + 12831 WT1 4317 TIP3 H2 HT 0.417000 1.0080 0 + 12832 WT1 4318 TIP3 OH2 OT -0.834000 15.9994 0 + 12833 WT1 4318 TIP3 H1 HT 0.417000 1.0080 0 + 12834 WT1 4318 TIP3 H2 HT 0.417000 1.0080 0 + 12835 WT1 4319 TIP3 OH2 OT -0.834000 15.9994 0 + 12836 WT1 4319 TIP3 H1 HT 0.417000 1.0080 0 + 12837 WT1 4319 TIP3 H2 HT 0.417000 1.0080 0 + 12838 WT1 4320 TIP3 OH2 OT -0.834000 15.9994 0 + 12839 WT1 4320 TIP3 H1 HT 0.417000 1.0080 0 + 12840 WT1 4320 TIP3 H2 HT 0.417000 1.0080 0 + 12841 WT1 4321 TIP3 OH2 OT -0.834000 15.9994 0 + 12842 WT1 4321 TIP3 H1 HT 0.417000 1.0080 0 + 12843 WT1 4321 TIP3 H2 HT 0.417000 1.0080 0 + 12844 WT1 4322 TIP3 OH2 OT -0.834000 15.9994 0 + 12845 WT1 4322 TIP3 H1 HT 0.417000 1.0080 0 + 12846 WT1 4322 TIP3 H2 HT 0.417000 1.0080 0 + 12847 WT1 4323 TIP3 OH2 OT -0.834000 15.9994 0 + 12848 WT1 4323 TIP3 H1 HT 0.417000 1.0080 0 + 12849 WT1 4323 TIP3 H2 HT 0.417000 1.0080 0 + 12850 WT1 4324 TIP3 OH2 OT -0.834000 15.9994 0 + 12851 WT1 4324 TIP3 H1 HT 0.417000 1.0080 0 + 12852 WT1 4324 TIP3 H2 HT 0.417000 1.0080 0 + 12853 WT1 4325 TIP3 OH2 OT -0.834000 15.9994 0 + 12854 WT1 4325 TIP3 H1 HT 0.417000 1.0080 0 + 12855 WT1 4325 TIP3 H2 HT 0.417000 1.0080 0 + 12856 WT1 4326 TIP3 OH2 OT -0.834000 15.9994 0 + 12857 WT1 4326 TIP3 H1 HT 0.417000 1.0080 0 + 12858 WT1 4326 TIP3 H2 HT 0.417000 1.0080 0 + 12859 WT1 4327 TIP3 OH2 OT -0.834000 15.9994 0 + 12860 WT1 4327 TIP3 H1 HT 0.417000 1.0080 0 + 12861 WT1 4327 TIP3 H2 HT 0.417000 1.0080 0 + 12862 WT1 4328 TIP3 OH2 OT -0.834000 15.9994 0 + 12863 WT1 4328 TIP3 H1 HT 0.417000 1.0080 0 + 12864 WT1 4328 TIP3 H2 HT 0.417000 1.0080 0 + 12865 WT1 4329 TIP3 OH2 OT -0.834000 15.9994 0 + 12866 WT1 4329 TIP3 H1 HT 0.417000 1.0080 0 + 12867 WT1 4329 TIP3 H2 HT 0.417000 1.0080 0 + 12868 WT1 4330 TIP3 OH2 OT -0.834000 15.9994 0 + 12869 WT1 4330 TIP3 H1 HT 0.417000 1.0080 0 + 12870 WT1 4330 TIP3 H2 HT 0.417000 1.0080 0 + 12871 WT1 4331 TIP3 OH2 OT -0.834000 15.9994 0 + 12872 WT1 4331 TIP3 H1 HT 0.417000 1.0080 0 + 12873 WT1 4331 TIP3 H2 HT 0.417000 1.0080 0 + 12874 WT1 4332 TIP3 OH2 OT -0.834000 15.9994 0 + 12875 WT1 4332 TIP3 H1 HT 0.417000 1.0080 0 + 12876 WT1 4332 TIP3 H2 HT 0.417000 1.0080 0 + 12877 WT1 4333 TIP3 OH2 OT -0.834000 15.9994 0 + 12878 WT1 4333 TIP3 H1 HT 0.417000 1.0080 0 + 12879 WT1 4333 TIP3 H2 HT 0.417000 1.0080 0 + 12880 WT1 4334 TIP3 OH2 OT -0.834000 15.9994 0 + 12881 WT1 4334 TIP3 H1 HT 0.417000 1.0080 0 + 12882 WT1 4334 TIP3 H2 HT 0.417000 1.0080 0 + 12883 WT1 4335 TIP3 OH2 OT -0.834000 15.9994 0 + 12884 WT1 4335 TIP3 H1 HT 0.417000 1.0080 0 + 12885 WT1 4335 TIP3 H2 HT 0.417000 1.0080 0 + 12886 WT1 4336 TIP3 OH2 OT -0.834000 15.9994 0 + 12887 WT1 4336 TIP3 H1 HT 0.417000 1.0080 0 + 12888 WT1 4336 TIP3 H2 HT 0.417000 1.0080 0 + 12889 WT1 4338 TIP3 OH2 OT -0.834000 15.9994 0 + 12890 WT1 4338 TIP3 H1 HT 0.417000 1.0080 0 + 12891 WT1 4338 TIP3 H2 HT 0.417000 1.0080 0 + 12892 WT1 4339 TIP3 OH2 OT -0.834000 15.9994 0 + 12893 WT1 4339 TIP3 H1 HT 0.417000 1.0080 0 + 12894 WT1 4339 TIP3 H2 HT 0.417000 1.0080 0 + 12895 WT1 4340 TIP3 OH2 OT -0.834000 15.9994 0 + 12896 WT1 4340 TIP3 H1 HT 0.417000 1.0080 0 + 12897 WT1 4340 TIP3 H2 HT 0.417000 1.0080 0 + 12898 WT1 4341 TIP3 OH2 OT -0.834000 15.9994 0 + 12899 WT1 4341 TIP3 H1 HT 0.417000 1.0080 0 + 12900 WT1 4341 TIP3 H2 HT 0.417000 1.0080 0 + 12901 WT1 4342 TIP3 OH2 OT -0.834000 15.9994 0 + 12902 WT1 4342 TIP3 H1 HT 0.417000 1.0080 0 + 12903 WT1 4342 TIP3 H2 HT 0.417000 1.0080 0 + 12904 WT1 4343 TIP3 OH2 OT -0.834000 15.9994 0 + 12905 WT1 4343 TIP3 H1 HT 0.417000 1.0080 0 + 12906 WT1 4343 TIP3 H2 HT 0.417000 1.0080 0 + 12907 WT1 4344 TIP3 OH2 OT -0.834000 15.9994 0 + 12908 WT1 4344 TIP3 H1 HT 0.417000 1.0080 0 + 12909 WT1 4344 TIP3 H2 HT 0.417000 1.0080 0 + 12910 WT1 4345 TIP3 OH2 OT -0.834000 15.9994 0 + 12911 WT1 4345 TIP3 H1 HT 0.417000 1.0080 0 + 12912 WT1 4345 TIP3 H2 HT 0.417000 1.0080 0 + 12913 WT1 4346 TIP3 OH2 OT -0.834000 15.9994 0 + 12914 WT1 4346 TIP3 H1 HT 0.417000 1.0080 0 + 12915 WT1 4346 TIP3 H2 HT 0.417000 1.0080 0 + 12916 WT1 4347 TIP3 OH2 OT -0.834000 15.9994 0 + 12917 WT1 4347 TIP3 H1 HT 0.417000 1.0080 0 + 12918 WT1 4347 TIP3 H2 HT 0.417000 1.0080 0 + 12919 WT1 4348 TIP3 OH2 OT -0.834000 15.9994 0 + 12920 WT1 4348 TIP3 H1 HT 0.417000 1.0080 0 + 12921 WT1 4348 TIP3 H2 HT 0.417000 1.0080 0 + 12922 WT1 4349 TIP3 OH2 OT -0.834000 15.9994 0 + 12923 WT1 4349 TIP3 H1 HT 0.417000 1.0080 0 + 12924 WT1 4349 TIP3 H2 HT 0.417000 1.0080 0 + 12925 WT1 4350 TIP3 OH2 OT -0.834000 15.9994 0 + 12926 WT1 4350 TIP3 H1 HT 0.417000 1.0080 0 + 12927 WT1 4350 TIP3 H2 HT 0.417000 1.0080 0 + 12928 WT1 4351 TIP3 OH2 OT -0.834000 15.9994 0 + 12929 WT1 4351 TIP3 H1 HT 0.417000 1.0080 0 + 12930 WT1 4351 TIP3 H2 HT 0.417000 1.0080 0 + 12931 WT1 4352 TIP3 OH2 OT -0.834000 15.9994 0 + 12932 WT1 4352 TIP3 H1 HT 0.417000 1.0080 0 + 12933 WT1 4352 TIP3 H2 HT 0.417000 1.0080 0 + 12934 WT1 4353 TIP3 OH2 OT -0.834000 15.9994 0 + 12935 WT1 4353 TIP3 H1 HT 0.417000 1.0080 0 + 12936 WT1 4353 TIP3 H2 HT 0.417000 1.0080 0 + 12937 WT1 4355 TIP3 OH2 OT -0.834000 15.9994 0 + 12938 WT1 4355 TIP3 H1 HT 0.417000 1.0080 0 + 12939 WT1 4355 TIP3 H2 HT 0.417000 1.0080 0 + 12940 WT1 4356 TIP3 OH2 OT -0.834000 15.9994 0 + 12941 WT1 4356 TIP3 H1 HT 0.417000 1.0080 0 + 12942 WT1 4356 TIP3 H2 HT 0.417000 1.0080 0 + 12943 WT1 4357 TIP3 OH2 OT -0.834000 15.9994 0 + 12944 WT1 4357 TIP3 H1 HT 0.417000 1.0080 0 + 12945 WT1 4357 TIP3 H2 HT 0.417000 1.0080 0 + 12946 WT1 4359 TIP3 OH2 OT -0.834000 15.9994 0 + 12947 WT1 4359 TIP3 H1 HT 0.417000 1.0080 0 + 12948 WT1 4359 TIP3 H2 HT 0.417000 1.0080 0 + 12949 WT1 4360 TIP3 OH2 OT -0.834000 15.9994 0 + 12950 WT1 4360 TIP3 H1 HT 0.417000 1.0080 0 + 12951 WT1 4360 TIP3 H2 HT 0.417000 1.0080 0 + 12952 WT1 4361 TIP3 OH2 OT -0.834000 15.9994 0 + 12953 WT1 4361 TIP3 H1 HT 0.417000 1.0080 0 + 12954 WT1 4361 TIP3 H2 HT 0.417000 1.0080 0 + 12955 WT1 4362 TIP3 OH2 OT -0.834000 15.9994 0 + 12956 WT1 4362 TIP3 H1 HT 0.417000 1.0080 0 + 12957 WT1 4362 TIP3 H2 HT 0.417000 1.0080 0 + 12958 WT1 4363 TIP3 OH2 OT -0.834000 15.9994 0 + 12959 WT1 4363 TIP3 H1 HT 0.417000 1.0080 0 + 12960 WT1 4363 TIP3 H2 HT 0.417000 1.0080 0 + 12961 WT1 4364 TIP3 OH2 OT -0.834000 15.9994 0 + 12962 WT1 4364 TIP3 H1 HT 0.417000 1.0080 0 + 12963 WT1 4364 TIP3 H2 HT 0.417000 1.0080 0 + 12964 WT1 4365 TIP3 OH2 OT -0.834000 15.9994 0 + 12965 WT1 4365 TIP3 H1 HT 0.417000 1.0080 0 + 12966 WT1 4365 TIP3 H2 HT 0.417000 1.0080 0 + 12967 WT1 4366 TIP3 OH2 OT -0.834000 15.9994 0 + 12968 WT1 4366 TIP3 H1 HT 0.417000 1.0080 0 + 12969 WT1 4366 TIP3 H2 HT 0.417000 1.0080 0 + 12970 WT1 4367 TIP3 OH2 OT -0.834000 15.9994 0 + 12971 WT1 4367 TIP3 H1 HT 0.417000 1.0080 0 + 12972 WT1 4367 TIP3 H2 HT 0.417000 1.0080 0 + 12973 WT1 4368 TIP3 OH2 OT -0.834000 15.9994 0 + 12974 WT1 4368 TIP3 H1 HT 0.417000 1.0080 0 + 12975 WT1 4368 TIP3 H2 HT 0.417000 1.0080 0 + 12976 WT1 4369 TIP3 OH2 OT -0.834000 15.9994 0 + 12977 WT1 4369 TIP3 H1 HT 0.417000 1.0080 0 + 12978 WT1 4369 TIP3 H2 HT 0.417000 1.0080 0 + 12979 WT1 4370 TIP3 OH2 OT -0.834000 15.9994 0 + 12980 WT1 4370 TIP3 H1 HT 0.417000 1.0080 0 + 12981 WT1 4370 TIP3 H2 HT 0.417000 1.0080 0 + 12982 WT1 4371 TIP3 OH2 OT -0.834000 15.9994 0 + 12983 WT1 4371 TIP3 H1 HT 0.417000 1.0080 0 + 12984 WT1 4371 TIP3 H2 HT 0.417000 1.0080 0 + 12985 WT1 4372 TIP3 OH2 OT -0.834000 15.9994 0 + 12986 WT1 4372 TIP3 H1 HT 0.417000 1.0080 0 + 12987 WT1 4372 TIP3 H2 HT 0.417000 1.0080 0 + 12988 WT1 4373 TIP3 OH2 OT -0.834000 15.9994 0 + 12989 WT1 4373 TIP3 H1 HT 0.417000 1.0080 0 + 12990 WT1 4373 TIP3 H2 HT 0.417000 1.0080 0 + 12991 WT1 4374 TIP3 OH2 OT -0.834000 15.9994 0 + 12992 WT1 4374 TIP3 H1 HT 0.417000 1.0080 0 + 12993 WT1 4374 TIP3 H2 HT 0.417000 1.0080 0 + 12994 WT1 4375 TIP3 OH2 OT -0.834000 15.9994 0 + 12995 WT1 4375 TIP3 H1 HT 0.417000 1.0080 0 + 12996 WT1 4375 TIP3 H2 HT 0.417000 1.0080 0 + 12997 WT1 4376 TIP3 OH2 OT -0.834000 15.9994 0 + 12998 WT1 4376 TIP3 H1 HT 0.417000 1.0080 0 + 12999 WT1 4376 TIP3 H2 HT 0.417000 1.0080 0 + 13000 WT1 4377 TIP3 OH2 OT -0.834000 15.9994 0 + 13001 WT1 4377 TIP3 H1 HT 0.417000 1.0080 0 + 13002 WT1 4377 TIP3 H2 HT 0.417000 1.0080 0 + 13003 WT1 4378 TIP3 OH2 OT -0.834000 15.9994 0 + 13004 WT1 4378 TIP3 H1 HT 0.417000 1.0080 0 + 13005 WT1 4378 TIP3 H2 HT 0.417000 1.0080 0 + 13006 WT1 4379 TIP3 OH2 OT -0.834000 15.9994 0 + 13007 WT1 4379 TIP3 H1 HT 0.417000 1.0080 0 + 13008 WT1 4379 TIP3 H2 HT 0.417000 1.0080 0 + 13009 WT1 4380 TIP3 OH2 OT -0.834000 15.9994 0 + 13010 WT1 4380 TIP3 H1 HT 0.417000 1.0080 0 + 13011 WT1 4380 TIP3 H2 HT 0.417000 1.0080 0 + 13012 WT1 4381 TIP3 OH2 OT -0.834000 15.9994 0 + 13013 WT1 4381 TIP3 H1 HT 0.417000 1.0080 0 + 13014 WT1 4381 TIP3 H2 HT 0.417000 1.0080 0 + 13015 WT1 4382 TIP3 OH2 OT -0.834000 15.9994 0 + 13016 WT1 4382 TIP3 H1 HT 0.417000 1.0080 0 + 13017 WT1 4382 TIP3 H2 HT 0.417000 1.0080 0 + 13018 WT1 4383 TIP3 OH2 OT -0.834000 15.9994 0 + 13019 WT1 4383 TIP3 H1 HT 0.417000 1.0080 0 + 13020 WT1 4383 TIP3 H2 HT 0.417000 1.0080 0 + 13021 WT1 4384 TIP3 OH2 OT -0.834000 15.9994 0 + 13022 WT1 4384 TIP3 H1 HT 0.417000 1.0080 0 + 13023 WT1 4384 TIP3 H2 HT 0.417000 1.0080 0 + 13024 WT1 4385 TIP3 OH2 OT -0.834000 15.9994 0 + 13025 WT1 4385 TIP3 H1 HT 0.417000 1.0080 0 + 13026 WT1 4385 TIP3 H2 HT 0.417000 1.0080 0 + 13027 WT1 4387 TIP3 OH2 OT -0.834000 15.9994 0 + 13028 WT1 4387 TIP3 H1 HT 0.417000 1.0080 0 + 13029 WT1 4387 TIP3 H2 HT 0.417000 1.0080 0 + 13030 WT1 4388 TIP3 OH2 OT -0.834000 15.9994 0 + 13031 WT1 4388 TIP3 H1 HT 0.417000 1.0080 0 + 13032 WT1 4388 TIP3 H2 HT 0.417000 1.0080 0 + 13033 WT1 4389 TIP3 OH2 OT -0.834000 15.9994 0 + 13034 WT1 4389 TIP3 H1 HT 0.417000 1.0080 0 + 13035 WT1 4389 TIP3 H2 HT 0.417000 1.0080 0 + 13036 WT1 4390 TIP3 OH2 OT -0.834000 15.9994 0 + 13037 WT1 4390 TIP3 H1 HT 0.417000 1.0080 0 + 13038 WT1 4390 TIP3 H2 HT 0.417000 1.0080 0 + 13039 WT1 4391 TIP3 OH2 OT -0.834000 15.9994 0 + 13040 WT1 4391 TIP3 H1 HT 0.417000 1.0080 0 + 13041 WT1 4391 TIP3 H2 HT 0.417000 1.0080 0 + 13042 WT1 4392 TIP3 OH2 OT -0.834000 15.9994 0 + 13043 WT1 4392 TIP3 H1 HT 0.417000 1.0080 0 + 13044 WT1 4392 TIP3 H2 HT 0.417000 1.0080 0 + 13045 WT1 4393 TIP3 OH2 OT -0.834000 15.9994 0 + 13046 WT1 4393 TIP3 H1 HT 0.417000 1.0080 0 + 13047 WT1 4393 TIP3 H2 HT 0.417000 1.0080 0 + 13048 WT1 4394 TIP3 OH2 OT -0.834000 15.9994 0 + 13049 WT1 4394 TIP3 H1 HT 0.417000 1.0080 0 + 13050 WT1 4394 TIP3 H2 HT 0.417000 1.0080 0 + 13051 WT1 4395 TIP3 OH2 OT -0.834000 15.9994 0 + 13052 WT1 4395 TIP3 H1 HT 0.417000 1.0080 0 + 13053 WT1 4395 TIP3 H2 HT 0.417000 1.0080 0 + 13054 WT1 4396 TIP3 OH2 OT -0.834000 15.9994 0 + 13055 WT1 4396 TIP3 H1 HT 0.417000 1.0080 0 + 13056 WT1 4396 TIP3 H2 HT 0.417000 1.0080 0 + 13057 WT1 4397 TIP3 OH2 OT -0.834000 15.9994 0 + 13058 WT1 4397 TIP3 H1 HT 0.417000 1.0080 0 + 13059 WT1 4397 TIP3 H2 HT 0.417000 1.0080 0 + 13060 WT1 4398 TIP3 OH2 OT -0.834000 15.9994 0 + 13061 WT1 4398 TIP3 H1 HT 0.417000 1.0080 0 + 13062 WT1 4398 TIP3 H2 HT 0.417000 1.0080 0 + 13063 WT1 4399 TIP3 OH2 OT -0.834000 15.9994 0 + 13064 WT1 4399 TIP3 H1 HT 0.417000 1.0080 0 + 13065 WT1 4399 TIP3 H2 HT 0.417000 1.0080 0 + 13066 WT1 4400 TIP3 OH2 OT -0.834000 15.9994 0 + 13067 WT1 4400 TIP3 H1 HT 0.417000 1.0080 0 + 13068 WT1 4400 TIP3 H2 HT 0.417000 1.0080 0 + 13069 WT1 4401 TIP3 OH2 OT -0.834000 15.9994 0 + 13070 WT1 4401 TIP3 H1 HT 0.417000 1.0080 0 + 13071 WT1 4401 TIP3 H2 HT 0.417000 1.0080 0 + 13072 WT1 4402 TIP3 OH2 OT -0.834000 15.9994 0 + 13073 WT1 4402 TIP3 H1 HT 0.417000 1.0080 0 + 13074 WT1 4402 TIP3 H2 HT 0.417000 1.0080 0 + 13075 WT1 4403 TIP3 OH2 OT -0.834000 15.9994 0 + 13076 WT1 4403 TIP3 H1 HT 0.417000 1.0080 0 + 13077 WT1 4403 TIP3 H2 HT 0.417000 1.0080 0 + 13078 WT1 4404 TIP3 OH2 OT -0.834000 15.9994 0 + 13079 WT1 4404 TIP3 H1 HT 0.417000 1.0080 0 + 13080 WT1 4404 TIP3 H2 HT 0.417000 1.0080 0 + 13081 WT1 4405 TIP3 OH2 OT -0.834000 15.9994 0 + 13082 WT1 4405 TIP3 H1 HT 0.417000 1.0080 0 + 13083 WT1 4405 TIP3 H2 HT 0.417000 1.0080 0 + 13084 WT1 4406 TIP3 OH2 OT -0.834000 15.9994 0 + 13085 WT1 4406 TIP3 H1 HT 0.417000 1.0080 0 + 13086 WT1 4406 TIP3 H2 HT 0.417000 1.0080 0 + 13087 WT1 4407 TIP3 OH2 OT -0.834000 15.9994 0 + 13088 WT1 4407 TIP3 H1 HT 0.417000 1.0080 0 + 13089 WT1 4407 TIP3 H2 HT 0.417000 1.0080 0 + 13090 WT1 4409 TIP3 OH2 OT -0.834000 15.9994 0 + 13091 WT1 4409 TIP3 H1 HT 0.417000 1.0080 0 + 13092 WT1 4409 TIP3 H2 HT 0.417000 1.0080 0 + 13093 WT1 4410 TIP3 OH2 OT -0.834000 15.9994 0 + 13094 WT1 4410 TIP3 H1 HT 0.417000 1.0080 0 + 13095 WT1 4410 TIP3 H2 HT 0.417000 1.0080 0 + 13096 WT1 4411 TIP3 OH2 OT -0.834000 15.9994 0 + 13097 WT1 4411 TIP3 H1 HT 0.417000 1.0080 0 + 13098 WT1 4411 TIP3 H2 HT 0.417000 1.0080 0 + 13099 WT1 4412 TIP3 OH2 OT -0.834000 15.9994 0 + 13100 WT1 4412 TIP3 H1 HT 0.417000 1.0080 0 + 13101 WT1 4412 TIP3 H2 HT 0.417000 1.0080 0 + 13102 WT1 4413 TIP3 OH2 OT -0.834000 15.9994 0 + 13103 WT1 4413 TIP3 H1 HT 0.417000 1.0080 0 + 13104 WT1 4413 TIP3 H2 HT 0.417000 1.0080 0 + 13105 WT1 4414 TIP3 OH2 OT -0.834000 15.9994 0 + 13106 WT1 4414 TIP3 H1 HT 0.417000 1.0080 0 + 13107 WT1 4414 TIP3 H2 HT 0.417000 1.0080 0 + 13108 WT1 4415 TIP3 OH2 OT -0.834000 15.9994 0 + 13109 WT1 4415 TIP3 H1 HT 0.417000 1.0080 0 + 13110 WT1 4415 TIP3 H2 HT 0.417000 1.0080 0 + 13111 WT1 4416 TIP3 OH2 OT -0.834000 15.9994 0 + 13112 WT1 4416 TIP3 H1 HT 0.417000 1.0080 0 + 13113 WT1 4416 TIP3 H2 HT 0.417000 1.0080 0 + 13114 WT1 4417 TIP3 OH2 OT -0.834000 15.9994 0 + 13115 WT1 4417 TIP3 H1 HT 0.417000 1.0080 0 + 13116 WT1 4417 TIP3 H2 HT 0.417000 1.0080 0 + 13117 WT1 4418 TIP3 OH2 OT -0.834000 15.9994 0 + 13118 WT1 4418 TIP3 H1 HT 0.417000 1.0080 0 + 13119 WT1 4418 TIP3 H2 HT 0.417000 1.0080 0 + 13120 WT1 4419 TIP3 OH2 OT -0.834000 15.9994 0 + 13121 WT1 4419 TIP3 H1 HT 0.417000 1.0080 0 + 13122 WT1 4419 TIP3 H2 HT 0.417000 1.0080 0 + 13123 WT1 4421 TIP3 OH2 OT -0.834000 15.9994 0 + 13124 WT1 4421 TIP3 H1 HT 0.417000 1.0080 0 + 13125 WT1 4421 TIP3 H2 HT 0.417000 1.0080 0 + 13126 WT1 4422 TIP3 OH2 OT -0.834000 15.9994 0 + 13127 WT1 4422 TIP3 H1 HT 0.417000 1.0080 0 + 13128 WT1 4422 TIP3 H2 HT 0.417000 1.0080 0 + 13129 WT1 4423 TIP3 OH2 OT -0.834000 15.9994 0 + 13130 WT1 4423 TIP3 H1 HT 0.417000 1.0080 0 + 13131 WT1 4423 TIP3 H2 HT 0.417000 1.0080 0 + 13132 WT1 4424 TIP3 OH2 OT -0.834000 15.9994 0 + 13133 WT1 4424 TIP3 H1 HT 0.417000 1.0080 0 + 13134 WT1 4424 TIP3 H2 HT 0.417000 1.0080 0 + 13135 WT1 4425 TIP3 OH2 OT -0.834000 15.9994 0 + 13136 WT1 4425 TIP3 H1 HT 0.417000 1.0080 0 + 13137 WT1 4425 TIP3 H2 HT 0.417000 1.0080 0 + 13138 WT1 4426 TIP3 OH2 OT -0.834000 15.9994 0 + 13139 WT1 4426 TIP3 H1 HT 0.417000 1.0080 0 + 13140 WT1 4426 TIP3 H2 HT 0.417000 1.0080 0 + 13141 WT1 4427 TIP3 OH2 OT -0.834000 15.9994 0 + 13142 WT1 4427 TIP3 H1 HT 0.417000 1.0080 0 + 13143 WT1 4427 TIP3 H2 HT 0.417000 1.0080 0 + 13144 WT1 4428 TIP3 OH2 OT -0.834000 15.9994 0 + 13145 WT1 4428 TIP3 H1 HT 0.417000 1.0080 0 + 13146 WT1 4428 TIP3 H2 HT 0.417000 1.0080 0 + 13147 WT1 4429 TIP3 OH2 OT -0.834000 15.9994 0 + 13148 WT1 4429 TIP3 H1 HT 0.417000 1.0080 0 + 13149 WT1 4429 TIP3 H2 HT 0.417000 1.0080 0 + 13150 WT1 4430 TIP3 OH2 OT -0.834000 15.9994 0 + 13151 WT1 4430 TIP3 H1 HT 0.417000 1.0080 0 + 13152 WT1 4430 TIP3 H2 HT 0.417000 1.0080 0 + 13153 WT1 4431 TIP3 OH2 OT -0.834000 15.9994 0 + 13154 WT1 4431 TIP3 H1 HT 0.417000 1.0080 0 + 13155 WT1 4431 TIP3 H2 HT 0.417000 1.0080 0 + 13156 WT1 4432 TIP3 OH2 OT -0.834000 15.9994 0 + 13157 WT1 4432 TIP3 H1 HT 0.417000 1.0080 0 + 13158 WT1 4432 TIP3 H2 HT 0.417000 1.0080 0 + 13159 WT1 4433 TIP3 OH2 OT -0.834000 15.9994 0 + 13160 WT1 4433 TIP3 H1 HT 0.417000 1.0080 0 + 13161 WT1 4433 TIP3 H2 HT 0.417000 1.0080 0 + 13162 WT1 4434 TIP3 OH2 OT -0.834000 15.9994 0 + 13163 WT1 4434 TIP3 H1 HT 0.417000 1.0080 0 + 13164 WT1 4434 TIP3 H2 HT 0.417000 1.0080 0 + 13165 WT1 4435 TIP3 OH2 OT -0.834000 15.9994 0 + 13166 WT1 4435 TIP3 H1 HT 0.417000 1.0080 0 + 13167 WT1 4435 TIP3 H2 HT 0.417000 1.0080 0 + 13168 WT1 4436 TIP3 OH2 OT -0.834000 15.9994 0 + 13169 WT1 4436 TIP3 H1 HT 0.417000 1.0080 0 + 13170 WT1 4436 TIP3 H2 HT 0.417000 1.0080 0 + 13171 WT1 4437 TIP3 OH2 OT -0.834000 15.9994 0 + 13172 WT1 4437 TIP3 H1 HT 0.417000 1.0080 0 + 13173 WT1 4437 TIP3 H2 HT 0.417000 1.0080 0 + 13174 WT1 4438 TIP3 OH2 OT -0.834000 15.9994 0 + 13175 WT1 4438 TIP3 H1 HT 0.417000 1.0080 0 + 13176 WT1 4438 TIP3 H2 HT 0.417000 1.0080 0 + 13177 WT1 4439 TIP3 OH2 OT -0.834000 15.9994 0 + 13178 WT1 4439 TIP3 H1 HT 0.417000 1.0080 0 + 13179 WT1 4439 TIP3 H2 HT 0.417000 1.0080 0 + 13180 WT1 4440 TIP3 OH2 OT -0.834000 15.9994 0 + 13181 WT1 4440 TIP3 H1 HT 0.417000 1.0080 0 + 13182 WT1 4440 TIP3 H2 HT 0.417000 1.0080 0 + 13183 WT1 4441 TIP3 OH2 OT -0.834000 15.9994 0 + 13184 WT1 4441 TIP3 H1 HT 0.417000 1.0080 0 + 13185 WT1 4441 TIP3 H2 HT 0.417000 1.0080 0 + 13186 WT1 4442 TIP3 OH2 OT -0.834000 15.9994 0 + 13187 WT1 4442 TIP3 H1 HT 0.417000 1.0080 0 + 13188 WT1 4442 TIP3 H2 HT 0.417000 1.0080 0 + 13189 WT1 4443 TIP3 OH2 OT -0.834000 15.9994 0 + 13190 WT1 4443 TIP3 H1 HT 0.417000 1.0080 0 + 13191 WT1 4443 TIP3 H2 HT 0.417000 1.0080 0 + 13192 WT1 4445 TIP3 OH2 OT -0.834000 15.9994 0 + 13193 WT1 4445 TIP3 H1 HT 0.417000 1.0080 0 + 13194 WT1 4445 TIP3 H2 HT 0.417000 1.0080 0 + 13195 WT1 4446 TIP3 OH2 OT -0.834000 15.9994 0 + 13196 WT1 4446 TIP3 H1 HT 0.417000 1.0080 0 + 13197 WT1 4446 TIP3 H2 HT 0.417000 1.0080 0 + 13198 WT1 4447 TIP3 OH2 OT -0.834000 15.9994 0 + 13199 WT1 4447 TIP3 H1 HT 0.417000 1.0080 0 + 13200 WT1 4447 TIP3 H2 HT 0.417000 1.0080 0 + 13201 WT1 4448 TIP3 OH2 OT -0.834000 15.9994 0 + 13202 WT1 4448 TIP3 H1 HT 0.417000 1.0080 0 + 13203 WT1 4448 TIP3 H2 HT 0.417000 1.0080 0 + 13204 WT1 4449 TIP3 OH2 OT -0.834000 15.9994 0 + 13205 WT1 4449 TIP3 H1 HT 0.417000 1.0080 0 + 13206 WT1 4449 TIP3 H2 HT 0.417000 1.0080 0 + 13207 WT1 4450 TIP3 OH2 OT -0.834000 15.9994 0 + 13208 WT1 4450 TIP3 H1 HT 0.417000 1.0080 0 + 13209 WT1 4450 TIP3 H2 HT 0.417000 1.0080 0 + 13210 WT1 4451 TIP3 OH2 OT -0.834000 15.9994 0 + 13211 WT1 4451 TIP3 H1 HT 0.417000 1.0080 0 + 13212 WT1 4451 TIP3 H2 HT 0.417000 1.0080 0 + 13213 WT1 4452 TIP3 OH2 OT -0.834000 15.9994 0 + 13214 WT1 4452 TIP3 H1 HT 0.417000 1.0080 0 + 13215 WT1 4452 TIP3 H2 HT 0.417000 1.0080 0 + 13216 WT1 4453 TIP3 OH2 OT -0.834000 15.9994 0 + 13217 WT1 4453 TIP3 H1 HT 0.417000 1.0080 0 + 13218 WT1 4453 TIP3 H2 HT 0.417000 1.0080 0 + 13219 WT1 4454 TIP3 OH2 OT -0.834000 15.9994 0 + 13220 WT1 4454 TIP3 H1 HT 0.417000 1.0080 0 + 13221 WT1 4454 TIP3 H2 HT 0.417000 1.0080 0 + 13222 WT1 4455 TIP3 OH2 OT -0.834000 15.9994 0 + 13223 WT1 4455 TIP3 H1 HT 0.417000 1.0080 0 + 13224 WT1 4455 TIP3 H2 HT 0.417000 1.0080 0 + 13225 WT1 4456 TIP3 OH2 OT -0.834000 15.9994 0 + 13226 WT1 4456 TIP3 H1 HT 0.417000 1.0080 0 + 13227 WT1 4456 TIP3 H2 HT 0.417000 1.0080 0 + 13228 WT1 4457 TIP3 OH2 OT -0.834000 15.9994 0 + 13229 WT1 4457 TIP3 H1 HT 0.417000 1.0080 0 + 13230 WT1 4457 TIP3 H2 HT 0.417000 1.0080 0 + 13231 WT1 4459 TIP3 OH2 OT -0.834000 15.9994 0 + 13232 WT1 4459 TIP3 H1 HT 0.417000 1.0080 0 + 13233 WT1 4459 TIP3 H2 HT 0.417000 1.0080 0 + 13234 WT1 4461 TIP3 OH2 OT -0.834000 15.9994 0 + 13235 WT1 4461 TIP3 H1 HT 0.417000 1.0080 0 + 13236 WT1 4461 TIP3 H2 HT 0.417000 1.0080 0 + 13237 WT1 4462 TIP3 OH2 OT -0.834000 15.9994 0 + 13238 WT1 4462 TIP3 H1 HT 0.417000 1.0080 0 + 13239 WT1 4462 TIP3 H2 HT 0.417000 1.0080 0 + 13240 WT1 4463 TIP3 OH2 OT -0.834000 15.9994 0 + 13241 WT1 4463 TIP3 H1 HT 0.417000 1.0080 0 + 13242 WT1 4463 TIP3 H2 HT 0.417000 1.0080 0 + 13243 WT1 4464 TIP3 OH2 OT -0.834000 15.9994 0 + 13244 WT1 4464 TIP3 H1 HT 0.417000 1.0080 0 + 13245 WT1 4464 TIP3 H2 HT 0.417000 1.0080 0 + 13246 WT1 4465 TIP3 OH2 OT -0.834000 15.9994 0 + 13247 WT1 4465 TIP3 H1 HT 0.417000 1.0080 0 + 13248 WT1 4465 TIP3 H2 HT 0.417000 1.0080 0 + 13249 WT1 4466 TIP3 OH2 OT -0.834000 15.9994 0 + 13250 WT1 4466 TIP3 H1 HT 0.417000 1.0080 0 + 13251 WT1 4466 TIP3 H2 HT 0.417000 1.0080 0 + 13252 WT1 4467 TIP3 OH2 OT -0.834000 15.9994 0 + 13253 WT1 4467 TIP3 H1 HT 0.417000 1.0080 0 + 13254 WT1 4467 TIP3 H2 HT 0.417000 1.0080 0 + 13255 WT1 4468 TIP3 OH2 OT -0.834000 15.9994 0 + 13256 WT1 4468 TIP3 H1 HT 0.417000 1.0080 0 + 13257 WT1 4468 TIP3 H2 HT 0.417000 1.0080 0 + 13258 WT1 4469 TIP3 OH2 OT -0.834000 15.9994 0 + 13259 WT1 4469 TIP3 H1 HT 0.417000 1.0080 0 + 13260 WT1 4469 TIP3 H2 HT 0.417000 1.0080 0 + 13261 WT1 4470 TIP3 OH2 OT -0.834000 15.9994 0 + 13262 WT1 4470 TIP3 H1 HT 0.417000 1.0080 0 + 13263 WT1 4470 TIP3 H2 HT 0.417000 1.0080 0 + 13264 WT1 4471 TIP3 OH2 OT -0.834000 15.9994 0 + 13265 WT1 4471 TIP3 H1 HT 0.417000 1.0080 0 + 13266 WT1 4471 TIP3 H2 HT 0.417000 1.0080 0 + 13267 WT1 4472 TIP3 OH2 OT -0.834000 15.9994 0 + 13268 WT1 4472 TIP3 H1 HT 0.417000 1.0080 0 + 13269 WT1 4472 TIP3 H2 HT 0.417000 1.0080 0 + 13270 WT1 4473 TIP3 OH2 OT -0.834000 15.9994 0 + 13271 WT1 4473 TIP3 H1 HT 0.417000 1.0080 0 + 13272 WT1 4473 TIP3 H2 HT 0.417000 1.0080 0 + 13273 WT1 4474 TIP3 OH2 OT -0.834000 15.9994 0 + 13274 WT1 4474 TIP3 H1 HT 0.417000 1.0080 0 + 13275 WT1 4474 TIP3 H2 HT 0.417000 1.0080 0 + 13276 WT1 4475 TIP3 OH2 OT -0.834000 15.9994 0 + 13277 WT1 4475 TIP3 H1 HT 0.417000 1.0080 0 + 13278 WT1 4475 TIP3 H2 HT 0.417000 1.0080 0 + 13279 WT1 4476 TIP3 OH2 OT -0.834000 15.9994 0 + 13280 WT1 4476 TIP3 H1 HT 0.417000 1.0080 0 + 13281 WT1 4476 TIP3 H2 HT 0.417000 1.0080 0 + 13282 WT1 4477 TIP3 OH2 OT -0.834000 15.9994 0 + 13283 WT1 4477 TIP3 H1 HT 0.417000 1.0080 0 + 13284 WT1 4477 TIP3 H2 HT 0.417000 1.0080 0 + 13285 WT1 4478 TIP3 OH2 OT -0.834000 15.9994 0 + 13286 WT1 4478 TIP3 H1 HT 0.417000 1.0080 0 + 13287 WT1 4478 TIP3 H2 HT 0.417000 1.0080 0 + 13288 WT1 4479 TIP3 OH2 OT -0.834000 15.9994 0 + 13289 WT1 4479 TIP3 H1 HT 0.417000 1.0080 0 + 13290 WT1 4479 TIP3 H2 HT 0.417000 1.0080 0 + 13291 WT1 4480 TIP3 OH2 OT -0.834000 15.9994 0 + 13292 WT1 4480 TIP3 H1 HT 0.417000 1.0080 0 + 13293 WT1 4480 TIP3 H2 HT 0.417000 1.0080 0 + 13294 WT1 4482 TIP3 OH2 OT -0.834000 15.9994 0 + 13295 WT1 4482 TIP3 H1 HT 0.417000 1.0080 0 + 13296 WT1 4482 TIP3 H2 HT 0.417000 1.0080 0 + 13297 WT1 4485 TIP3 OH2 OT -0.834000 15.9994 0 + 13298 WT1 4485 TIP3 H1 HT 0.417000 1.0080 0 + 13299 WT1 4485 TIP3 H2 HT 0.417000 1.0080 0 + 13300 WT1 4486 TIP3 OH2 OT -0.834000 15.9994 0 + 13301 WT1 4486 TIP3 H1 HT 0.417000 1.0080 0 + 13302 WT1 4486 TIP3 H2 HT 0.417000 1.0080 0 + 13303 WT1 4487 TIP3 OH2 OT -0.834000 15.9994 0 + 13304 WT1 4487 TIP3 H1 HT 0.417000 1.0080 0 + 13305 WT1 4487 TIP3 H2 HT 0.417000 1.0080 0 + 13306 WT1 4488 TIP3 OH2 OT -0.834000 15.9994 0 + 13307 WT1 4488 TIP3 H1 HT 0.417000 1.0080 0 + 13308 WT1 4488 TIP3 H2 HT 0.417000 1.0080 0 + 13309 WT1 4489 TIP3 OH2 OT -0.834000 15.9994 0 + 13310 WT1 4489 TIP3 H1 HT 0.417000 1.0080 0 + 13311 WT1 4489 TIP3 H2 HT 0.417000 1.0080 0 + 13312 WT1 4492 TIP3 OH2 OT -0.834000 15.9994 0 + 13313 WT1 4492 TIP3 H1 HT 0.417000 1.0080 0 + 13314 WT1 4492 TIP3 H2 HT 0.417000 1.0080 0 + 13315 WT1 4493 TIP3 OH2 OT -0.834000 15.9994 0 + 13316 WT1 4493 TIP3 H1 HT 0.417000 1.0080 0 + 13317 WT1 4493 TIP3 H2 HT 0.417000 1.0080 0 + 13318 WT1 4494 TIP3 OH2 OT -0.834000 15.9994 0 + 13319 WT1 4494 TIP3 H1 HT 0.417000 1.0080 0 + 13320 WT1 4494 TIP3 H2 HT 0.417000 1.0080 0 + 13321 WT1 4495 TIP3 OH2 OT -0.834000 15.9994 0 + 13322 WT1 4495 TIP3 H1 HT 0.417000 1.0080 0 + 13323 WT1 4495 TIP3 H2 HT 0.417000 1.0080 0 + 13324 WT1 4496 TIP3 OH2 OT -0.834000 15.9994 0 + 13325 WT1 4496 TIP3 H1 HT 0.417000 1.0080 0 + 13326 WT1 4496 TIP3 H2 HT 0.417000 1.0080 0 + 13327 WT1 4497 TIP3 OH2 OT -0.834000 15.9994 0 + 13328 WT1 4497 TIP3 H1 HT 0.417000 1.0080 0 + 13329 WT1 4497 TIP3 H2 HT 0.417000 1.0080 0 + 13330 WT1 4498 TIP3 OH2 OT -0.834000 15.9994 0 + 13331 WT1 4498 TIP3 H1 HT 0.417000 1.0080 0 + 13332 WT1 4498 TIP3 H2 HT 0.417000 1.0080 0 + 13333 WT1 4499 TIP3 OH2 OT -0.834000 15.9994 0 + 13334 WT1 4499 TIP3 H1 HT 0.417000 1.0080 0 + 13335 WT1 4499 TIP3 H2 HT 0.417000 1.0080 0 + 13336 WT1 4500 TIP3 OH2 OT -0.834000 15.9994 0 + 13337 WT1 4500 TIP3 H1 HT 0.417000 1.0080 0 + 13338 WT1 4500 TIP3 H2 HT 0.417000 1.0080 0 + 13339 WT1 4501 TIP3 OH2 OT -0.834000 15.9994 0 + 13340 WT1 4501 TIP3 H1 HT 0.417000 1.0080 0 + 13341 WT1 4501 TIP3 H2 HT 0.417000 1.0080 0 + 13342 WT1 4502 TIP3 OH2 OT -0.834000 15.9994 0 + 13343 WT1 4502 TIP3 H1 HT 0.417000 1.0080 0 + 13344 WT1 4502 TIP3 H2 HT 0.417000 1.0080 0 + 13345 WT1 4504 TIP3 OH2 OT -0.834000 15.9994 0 + 13346 WT1 4504 TIP3 H1 HT 0.417000 1.0080 0 + 13347 WT1 4504 TIP3 H2 HT 0.417000 1.0080 0 + 13348 WT1 4505 TIP3 OH2 OT -0.834000 15.9994 0 + 13349 WT1 4505 TIP3 H1 HT 0.417000 1.0080 0 + 13350 WT1 4505 TIP3 H2 HT 0.417000 1.0080 0 + 13351 WT1 4506 TIP3 OH2 OT -0.834000 15.9994 0 + 13352 WT1 4506 TIP3 H1 HT 0.417000 1.0080 0 + 13353 WT1 4506 TIP3 H2 HT 0.417000 1.0080 0 + 13354 WT1 4507 TIP3 OH2 OT -0.834000 15.9994 0 + 13355 WT1 4507 TIP3 H1 HT 0.417000 1.0080 0 + 13356 WT1 4507 TIP3 H2 HT 0.417000 1.0080 0 + 13357 WT1 4508 TIP3 OH2 OT -0.834000 15.9994 0 + 13358 WT1 4508 TIP3 H1 HT 0.417000 1.0080 0 + 13359 WT1 4508 TIP3 H2 HT 0.417000 1.0080 0 + 13360 WT1 4509 TIP3 OH2 OT -0.834000 15.9994 0 + 13361 WT1 4509 TIP3 H1 HT 0.417000 1.0080 0 + 13362 WT1 4509 TIP3 H2 HT 0.417000 1.0080 0 + 13363 WT1 4510 TIP3 OH2 OT -0.834000 15.9994 0 + 13364 WT1 4510 TIP3 H1 HT 0.417000 1.0080 0 + 13365 WT1 4510 TIP3 H2 HT 0.417000 1.0080 0 + 13366 WT1 4511 TIP3 OH2 OT -0.834000 15.9994 0 + 13367 WT1 4511 TIP3 H1 HT 0.417000 1.0080 0 + 13368 WT1 4511 TIP3 H2 HT 0.417000 1.0080 0 + 13369 WT1 4512 TIP3 OH2 OT -0.834000 15.9994 0 + 13370 WT1 4512 TIP3 H1 HT 0.417000 1.0080 0 + 13371 WT1 4512 TIP3 H2 HT 0.417000 1.0080 0 + 13372 WT1 4513 TIP3 OH2 OT -0.834000 15.9994 0 + 13373 WT1 4513 TIP3 H1 HT 0.417000 1.0080 0 + 13374 WT1 4513 TIP3 H2 HT 0.417000 1.0080 0 + 13375 WT1 4514 TIP3 OH2 OT -0.834000 15.9994 0 + 13376 WT1 4514 TIP3 H1 HT 0.417000 1.0080 0 + 13377 WT1 4514 TIP3 H2 HT 0.417000 1.0080 0 + 13378 WT1 4515 TIP3 OH2 OT -0.834000 15.9994 0 + 13379 WT1 4515 TIP3 H1 HT 0.417000 1.0080 0 + 13380 WT1 4515 TIP3 H2 HT 0.417000 1.0080 0 + 13381 WT1 4516 TIP3 OH2 OT -0.834000 15.9994 0 + 13382 WT1 4516 TIP3 H1 HT 0.417000 1.0080 0 + 13383 WT1 4516 TIP3 H2 HT 0.417000 1.0080 0 + 13384 WT1 4517 TIP3 OH2 OT -0.834000 15.9994 0 + 13385 WT1 4517 TIP3 H1 HT 0.417000 1.0080 0 + 13386 WT1 4517 TIP3 H2 HT 0.417000 1.0080 0 + 13387 WT1 4518 TIP3 OH2 OT -0.834000 15.9994 0 + 13388 WT1 4518 TIP3 H1 HT 0.417000 1.0080 0 + 13389 WT1 4518 TIP3 H2 HT 0.417000 1.0080 0 + 13390 WT1 4519 TIP3 OH2 OT -0.834000 15.9994 0 + 13391 WT1 4519 TIP3 H1 HT 0.417000 1.0080 0 + 13392 WT1 4519 TIP3 H2 HT 0.417000 1.0080 0 + 13393 WT1 4521 TIP3 OH2 OT -0.834000 15.9994 0 + 13394 WT1 4521 TIP3 H1 HT 0.417000 1.0080 0 + 13395 WT1 4521 TIP3 H2 HT 0.417000 1.0080 0 + 13396 WT1 4522 TIP3 OH2 OT -0.834000 15.9994 0 + 13397 WT1 4522 TIP3 H1 HT 0.417000 1.0080 0 + 13398 WT1 4522 TIP3 H2 HT 0.417000 1.0080 0 + 13399 WT1 4523 TIP3 OH2 OT -0.834000 15.9994 0 + 13400 WT1 4523 TIP3 H1 HT 0.417000 1.0080 0 + 13401 WT1 4523 TIP3 H2 HT 0.417000 1.0080 0 + 13402 WT1 4524 TIP3 OH2 OT -0.834000 15.9994 0 + 13403 WT1 4524 TIP3 H1 HT 0.417000 1.0080 0 + 13404 WT1 4524 TIP3 H2 HT 0.417000 1.0080 0 + 13405 WT1 4526 TIP3 OH2 OT -0.834000 15.9994 0 + 13406 WT1 4526 TIP3 H1 HT 0.417000 1.0080 0 + 13407 WT1 4526 TIP3 H2 HT 0.417000 1.0080 0 + 13408 WT1 4527 TIP3 OH2 OT -0.834000 15.9994 0 + 13409 WT1 4527 TIP3 H1 HT 0.417000 1.0080 0 + 13410 WT1 4527 TIP3 H2 HT 0.417000 1.0080 0 + 13411 WT1 4528 TIP3 OH2 OT -0.834000 15.9994 0 + 13412 WT1 4528 TIP3 H1 HT 0.417000 1.0080 0 + 13413 WT1 4528 TIP3 H2 HT 0.417000 1.0080 0 + 13414 WT1 4529 TIP3 OH2 OT -0.834000 15.9994 0 + 13415 WT1 4529 TIP3 H1 HT 0.417000 1.0080 0 + 13416 WT1 4529 TIP3 H2 HT 0.417000 1.0080 0 + 13417 WT1 4530 TIP3 OH2 OT -0.834000 15.9994 0 + 13418 WT1 4530 TIP3 H1 HT 0.417000 1.0080 0 + 13419 WT1 4530 TIP3 H2 HT 0.417000 1.0080 0 + 13420 WT1 4531 TIP3 OH2 OT -0.834000 15.9994 0 + 13421 WT1 4531 TIP3 H1 HT 0.417000 1.0080 0 + 13422 WT1 4531 TIP3 H2 HT 0.417000 1.0080 0 + 13423 WT1 4532 TIP3 OH2 OT -0.834000 15.9994 0 + 13424 WT1 4532 TIP3 H1 HT 0.417000 1.0080 0 + 13425 WT1 4532 TIP3 H2 HT 0.417000 1.0080 0 + 13426 WT1 4533 TIP3 OH2 OT -0.834000 15.9994 0 + 13427 WT1 4533 TIP3 H1 HT 0.417000 1.0080 0 + 13428 WT1 4533 TIP3 H2 HT 0.417000 1.0080 0 + 13429 WT1 4534 TIP3 OH2 OT -0.834000 15.9994 0 + 13430 WT1 4534 TIP3 H1 HT 0.417000 1.0080 0 + 13431 WT1 4534 TIP3 H2 HT 0.417000 1.0080 0 + 13432 WT1 4535 TIP3 OH2 OT -0.834000 15.9994 0 + 13433 WT1 4535 TIP3 H1 HT 0.417000 1.0080 0 + 13434 WT1 4535 TIP3 H2 HT 0.417000 1.0080 0 + 13435 WT1 4536 TIP3 OH2 OT -0.834000 15.9994 0 + 13436 WT1 4536 TIP3 H1 HT 0.417000 1.0080 0 + 13437 WT1 4536 TIP3 H2 HT 0.417000 1.0080 0 + 13438 WT1 4538 TIP3 OH2 OT -0.834000 15.9994 0 + 13439 WT1 4538 TIP3 H1 HT 0.417000 1.0080 0 + 13440 WT1 4538 TIP3 H2 HT 0.417000 1.0080 0 + 13441 WT1 4540 TIP3 OH2 OT -0.834000 15.9994 0 + 13442 WT1 4540 TIP3 H1 HT 0.417000 1.0080 0 + 13443 WT1 4540 TIP3 H2 HT 0.417000 1.0080 0 + 13444 WT1 4542 TIP3 OH2 OT -0.834000 15.9994 0 + 13445 WT1 4542 TIP3 H1 HT 0.417000 1.0080 0 + 13446 WT1 4542 TIP3 H2 HT 0.417000 1.0080 0 + 13447 WT1 4543 TIP3 OH2 OT -0.834000 15.9994 0 + 13448 WT1 4543 TIP3 H1 HT 0.417000 1.0080 0 + 13449 WT1 4543 TIP3 H2 HT 0.417000 1.0080 0 + 13450 WT1 4544 TIP3 OH2 OT -0.834000 15.9994 0 + 13451 WT1 4544 TIP3 H1 HT 0.417000 1.0080 0 + 13452 WT1 4544 TIP3 H2 HT 0.417000 1.0080 0 + 13453 WT1 4546 TIP3 OH2 OT -0.834000 15.9994 0 + 13454 WT1 4546 TIP3 H1 HT 0.417000 1.0080 0 + 13455 WT1 4546 TIP3 H2 HT 0.417000 1.0080 0 + 13456 WT1 4547 TIP3 OH2 OT -0.834000 15.9994 0 + 13457 WT1 4547 TIP3 H1 HT 0.417000 1.0080 0 + 13458 WT1 4547 TIP3 H2 HT 0.417000 1.0080 0 + 13459 WT1 4549 TIP3 OH2 OT -0.834000 15.9994 0 + 13460 WT1 4549 TIP3 H1 HT 0.417000 1.0080 0 + 13461 WT1 4549 TIP3 H2 HT 0.417000 1.0080 0 + 13462 WT1 4550 TIP3 OH2 OT -0.834000 15.9994 0 + 13463 WT1 4550 TIP3 H1 HT 0.417000 1.0080 0 + 13464 WT1 4550 TIP3 H2 HT 0.417000 1.0080 0 + 13465 WT1 4552 TIP3 OH2 OT -0.834000 15.9994 0 + 13466 WT1 4552 TIP3 H1 HT 0.417000 1.0080 0 + 13467 WT1 4552 TIP3 H2 HT 0.417000 1.0080 0 + 13468 WT1 4553 TIP3 OH2 OT -0.834000 15.9994 0 + 13469 WT1 4553 TIP3 H1 HT 0.417000 1.0080 0 + 13470 WT1 4553 TIP3 H2 HT 0.417000 1.0080 0 + 13471 WT1 4554 TIP3 OH2 OT -0.834000 15.9994 0 + 13472 WT1 4554 TIP3 H1 HT 0.417000 1.0080 0 + 13473 WT1 4554 TIP3 H2 HT 0.417000 1.0080 0 + 13474 WT1 4555 TIP3 OH2 OT -0.834000 15.9994 0 + 13475 WT1 4555 TIP3 H1 HT 0.417000 1.0080 0 + 13476 WT1 4555 TIP3 H2 HT 0.417000 1.0080 0 + 13477 WT1 4556 TIP3 OH2 OT -0.834000 15.9994 0 + 13478 WT1 4556 TIP3 H1 HT 0.417000 1.0080 0 + 13479 WT1 4556 TIP3 H2 HT 0.417000 1.0080 0 + 13480 WT1 4557 TIP3 OH2 OT -0.834000 15.9994 0 + 13481 WT1 4557 TIP3 H1 HT 0.417000 1.0080 0 + 13482 WT1 4557 TIP3 H2 HT 0.417000 1.0080 0 + 13483 WT1 4558 TIP3 OH2 OT -0.834000 15.9994 0 + 13484 WT1 4558 TIP3 H1 HT 0.417000 1.0080 0 + 13485 WT1 4558 TIP3 H2 HT 0.417000 1.0080 0 + 13486 WT1 4559 TIP3 OH2 OT -0.834000 15.9994 0 + 13487 WT1 4559 TIP3 H1 HT 0.417000 1.0080 0 + 13488 WT1 4559 TIP3 H2 HT 0.417000 1.0080 0 + 13489 WT1 4561 TIP3 OH2 OT -0.834000 15.9994 0 + 13490 WT1 4561 TIP3 H1 HT 0.417000 1.0080 0 + 13491 WT1 4561 TIP3 H2 HT 0.417000 1.0080 0 + 13492 WT1 4562 TIP3 OH2 OT -0.834000 15.9994 0 + 13493 WT1 4562 TIP3 H1 HT 0.417000 1.0080 0 + 13494 WT1 4562 TIP3 H2 HT 0.417000 1.0080 0 + 13495 WT1 4563 TIP3 OH2 OT -0.834000 15.9994 0 + 13496 WT1 4563 TIP3 H1 HT 0.417000 1.0080 0 + 13497 WT1 4563 TIP3 H2 HT 0.417000 1.0080 0 + 13498 WT1 4569 TIP3 OH2 OT -0.834000 15.9994 0 + 13499 WT1 4569 TIP3 H1 HT 0.417000 1.0080 0 + 13500 WT1 4569 TIP3 H2 HT 0.417000 1.0080 0 + 13501 WT1 4570 TIP3 OH2 OT -0.834000 15.9994 0 + 13502 WT1 4570 TIP3 H1 HT 0.417000 1.0080 0 + 13503 WT1 4570 TIP3 H2 HT 0.417000 1.0080 0 + 13504 WT1 4571 TIP3 OH2 OT -0.834000 15.9994 0 + 13505 WT1 4571 TIP3 H1 HT 0.417000 1.0080 0 + 13506 WT1 4571 TIP3 H2 HT 0.417000 1.0080 0 + 13507 WT1 4572 TIP3 OH2 OT -0.834000 15.9994 0 + 13508 WT1 4572 TIP3 H1 HT 0.417000 1.0080 0 + 13509 WT1 4572 TIP3 H2 HT 0.417000 1.0080 0 + 13510 WT1 4573 TIP3 OH2 OT -0.834000 15.9994 0 + 13511 WT1 4573 TIP3 H1 HT 0.417000 1.0080 0 + 13512 WT1 4573 TIP3 H2 HT 0.417000 1.0080 0 + 13513 WT1 4575 TIP3 OH2 OT -0.834000 15.9994 0 + 13514 WT1 4575 TIP3 H1 HT 0.417000 1.0080 0 + 13515 WT1 4575 TIP3 H2 HT 0.417000 1.0080 0 + 13516 WT1 4576 TIP3 OH2 OT -0.834000 15.9994 0 + 13517 WT1 4576 TIP3 H1 HT 0.417000 1.0080 0 + 13518 WT1 4576 TIP3 H2 HT 0.417000 1.0080 0 + 13519 WT1 4577 TIP3 OH2 OT -0.834000 15.9994 0 + 13520 WT1 4577 TIP3 H1 HT 0.417000 1.0080 0 + 13521 WT1 4577 TIP3 H2 HT 0.417000 1.0080 0 + 13522 WT1 4578 TIP3 OH2 OT -0.834000 15.9994 0 + 13523 WT1 4578 TIP3 H1 HT 0.417000 1.0080 0 + 13524 WT1 4578 TIP3 H2 HT 0.417000 1.0080 0 + 13525 WT1 4579 TIP3 OH2 OT -0.834000 15.9994 0 + 13526 WT1 4579 TIP3 H1 HT 0.417000 1.0080 0 + 13527 WT1 4579 TIP3 H2 HT 0.417000 1.0080 0 + 13528 WT1 4580 TIP3 OH2 OT -0.834000 15.9994 0 + 13529 WT1 4580 TIP3 H1 HT 0.417000 1.0080 0 + 13530 WT1 4580 TIP3 H2 HT 0.417000 1.0080 0 + 13531 WT1 4581 TIP3 OH2 OT -0.834000 15.9994 0 + 13532 WT1 4581 TIP3 H1 HT 0.417000 1.0080 0 + 13533 WT1 4581 TIP3 H2 HT 0.417000 1.0080 0 + 13534 WT1 4582 TIP3 OH2 OT -0.834000 15.9994 0 + 13535 WT1 4582 TIP3 H1 HT 0.417000 1.0080 0 + 13536 WT1 4582 TIP3 H2 HT 0.417000 1.0080 0 + 13537 WT1 4583 TIP3 OH2 OT -0.834000 15.9994 0 + 13538 WT1 4583 TIP3 H1 HT 0.417000 1.0080 0 + 13539 WT1 4583 TIP3 H2 HT 0.417000 1.0080 0 + 13540 WT1 4586 TIP3 OH2 OT -0.834000 15.9994 0 + 13541 WT1 4586 TIP3 H1 HT 0.417000 1.0080 0 + 13542 WT1 4586 TIP3 H2 HT 0.417000 1.0080 0 + 13543 WT1 4589 TIP3 OH2 OT -0.834000 15.9994 0 + 13544 WT1 4589 TIP3 H1 HT 0.417000 1.0080 0 + 13545 WT1 4589 TIP3 H2 HT 0.417000 1.0080 0 + 13546 WT1 4590 TIP3 OH2 OT -0.834000 15.9994 0 + 13547 WT1 4590 TIP3 H1 HT 0.417000 1.0080 0 + 13548 WT1 4590 TIP3 H2 HT 0.417000 1.0080 0 + 13549 WT1 4593 TIP3 OH2 OT -0.834000 15.9994 0 + 13550 WT1 4593 TIP3 H1 HT 0.417000 1.0080 0 + 13551 WT1 4593 TIP3 H2 HT 0.417000 1.0080 0 + 13552 WT1 4594 TIP3 OH2 OT -0.834000 15.9994 0 + 13553 WT1 4594 TIP3 H1 HT 0.417000 1.0080 0 + 13554 WT1 4594 TIP3 H2 HT 0.417000 1.0080 0 + 13555 WT1 4596 TIP3 OH2 OT -0.834000 15.9994 0 + 13556 WT1 4596 TIP3 H1 HT 0.417000 1.0080 0 + 13557 WT1 4596 TIP3 H2 HT 0.417000 1.0080 0 + 13558 WT1 4597 TIP3 OH2 OT -0.834000 15.9994 0 + 13559 WT1 4597 TIP3 H1 HT 0.417000 1.0080 0 + 13560 WT1 4597 TIP3 H2 HT 0.417000 1.0080 0 + 13561 WT1 4598 TIP3 OH2 OT -0.834000 15.9994 0 + 13562 WT1 4598 TIP3 H1 HT 0.417000 1.0080 0 + 13563 WT1 4598 TIP3 H2 HT 0.417000 1.0080 0 + 13564 WT1 4599 TIP3 OH2 OT -0.834000 15.9994 0 + 13565 WT1 4599 TIP3 H1 HT 0.417000 1.0080 0 + 13566 WT1 4599 TIP3 H2 HT 0.417000 1.0080 0 + 13567 WT1 4600 TIP3 OH2 OT -0.834000 15.9994 0 + 13568 WT1 4600 TIP3 H1 HT 0.417000 1.0080 0 + 13569 WT1 4600 TIP3 H2 HT 0.417000 1.0080 0 + 13570 WT1 4601 TIP3 OH2 OT -0.834000 15.9994 0 + 13571 WT1 4601 TIP3 H1 HT 0.417000 1.0080 0 + 13572 WT1 4601 TIP3 H2 HT 0.417000 1.0080 0 + 13573 WT1 4602 TIP3 OH2 OT -0.834000 15.9994 0 + 13574 WT1 4602 TIP3 H1 HT 0.417000 1.0080 0 + 13575 WT1 4602 TIP3 H2 HT 0.417000 1.0080 0 + 13576 WT1 4603 TIP3 OH2 OT -0.834000 15.9994 0 + 13577 WT1 4603 TIP3 H1 HT 0.417000 1.0080 0 + 13578 WT1 4603 TIP3 H2 HT 0.417000 1.0080 0 + 13579 WT1 4604 TIP3 OH2 OT -0.834000 15.9994 0 + 13580 WT1 4604 TIP3 H1 HT 0.417000 1.0080 0 + 13581 WT1 4604 TIP3 H2 HT 0.417000 1.0080 0 + 13582 WT1 4606 TIP3 OH2 OT -0.834000 15.9994 0 + 13583 WT1 4606 TIP3 H1 HT 0.417000 1.0080 0 + 13584 WT1 4606 TIP3 H2 HT 0.417000 1.0080 0 + 13585 WT1 4607 TIP3 OH2 OT -0.834000 15.9994 0 + 13586 WT1 4607 TIP3 H1 HT 0.417000 1.0080 0 + 13587 WT1 4607 TIP3 H2 HT 0.417000 1.0080 0 + 13588 WT1 4609 TIP3 OH2 OT -0.834000 15.9994 0 + 13589 WT1 4609 TIP3 H1 HT 0.417000 1.0080 0 + 13590 WT1 4609 TIP3 H2 HT 0.417000 1.0080 0 + 13591 WT1 4610 TIP3 OH2 OT -0.834000 15.9994 0 + 13592 WT1 4610 TIP3 H1 HT 0.417000 1.0080 0 + 13593 WT1 4610 TIP3 H2 HT 0.417000 1.0080 0 + 13594 WT1 4611 TIP3 OH2 OT -0.834000 15.9994 0 + 13595 WT1 4611 TIP3 H1 HT 0.417000 1.0080 0 + 13596 WT1 4611 TIP3 H2 HT 0.417000 1.0080 0 + 13597 WT1 4612 TIP3 OH2 OT -0.834000 15.9994 0 + 13598 WT1 4612 TIP3 H1 HT 0.417000 1.0080 0 + 13599 WT1 4612 TIP3 H2 HT 0.417000 1.0080 0 + 13600 WT1 4613 TIP3 OH2 OT -0.834000 15.9994 0 + 13601 WT1 4613 TIP3 H1 HT 0.417000 1.0080 0 + 13602 WT1 4613 TIP3 H2 HT 0.417000 1.0080 0 + 13603 WT1 4614 TIP3 OH2 OT -0.834000 15.9994 0 + 13604 WT1 4614 TIP3 H1 HT 0.417000 1.0080 0 + 13605 WT1 4614 TIP3 H2 HT 0.417000 1.0080 0 + 13606 WT1 4615 TIP3 OH2 OT -0.834000 15.9994 0 + 13607 WT1 4615 TIP3 H1 HT 0.417000 1.0080 0 + 13608 WT1 4615 TIP3 H2 HT 0.417000 1.0080 0 + 13609 WT1 4616 TIP3 OH2 OT -0.834000 15.9994 0 + 13610 WT1 4616 TIP3 H1 HT 0.417000 1.0080 0 + 13611 WT1 4616 TIP3 H2 HT 0.417000 1.0080 0 + 13612 WT1 4617 TIP3 OH2 OT -0.834000 15.9994 0 + 13613 WT1 4617 TIP3 H1 HT 0.417000 1.0080 0 + 13614 WT1 4617 TIP3 H2 HT 0.417000 1.0080 0 + 13615 WT1 4618 TIP3 OH2 OT -0.834000 15.9994 0 + 13616 WT1 4618 TIP3 H1 HT 0.417000 1.0080 0 + 13617 WT1 4618 TIP3 H2 HT 0.417000 1.0080 0 + 13618 WT1 4619 TIP3 OH2 OT -0.834000 15.9994 0 + 13619 WT1 4619 TIP3 H1 HT 0.417000 1.0080 0 + 13620 WT1 4619 TIP3 H2 HT 0.417000 1.0080 0 + 13621 WT1 4620 TIP3 OH2 OT -0.834000 15.9994 0 + 13622 WT1 4620 TIP3 H1 HT 0.417000 1.0080 0 + 13623 WT1 4620 TIP3 H2 HT 0.417000 1.0080 0 + 13624 WT1 4621 TIP3 OH2 OT -0.834000 15.9994 0 + 13625 WT1 4621 TIP3 H1 HT 0.417000 1.0080 0 + 13626 WT1 4621 TIP3 H2 HT 0.417000 1.0080 0 + 13627 WT1 4622 TIP3 OH2 OT -0.834000 15.9994 0 + 13628 WT1 4622 TIP3 H1 HT 0.417000 1.0080 0 + 13629 WT1 4622 TIP3 H2 HT 0.417000 1.0080 0 + 13630 WT1 4624 TIP3 OH2 OT -0.834000 15.9994 0 + 13631 WT1 4624 TIP3 H1 HT 0.417000 1.0080 0 + 13632 WT1 4624 TIP3 H2 HT 0.417000 1.0080 0 + 13633 WT1 4625 TIP3 OH2 OT -0.834000 15.9994 0 + 13634 WT1 4625 TIP3 H1 HT 0.417000 1.0080 0 + 13635 WT1 4625 TIP3 H2 HT 0.417000 1.0080 0 + 13636 WT1 4628 TIP3 OH2 OT -0.834000 15.9994 0 + 13637 WT1 4628 TIP3 H1 HT 0.417000 1.0080 0 + 13638 WT1 4628 TIP3 H2 HT 0.417000 1.0080 0 + 13639 WT1 4629 TIP3 OH2 OT -0.834000 15.9994 0 + 13640 WT1 4629 TIP3 H1 HT 0.417000 1.0080 0 + 13641 WT1 4629 TIP3 H2 HT 0.417000 1.0080 0 + 13642 WT1 4631 TIP3 OH2 OT -0.834000 15.9994 0 + 13643 WT1 4631 TIP3 H1 HT 0.417000 1.0080 0 + 13644 WT1 4631 TIP3 H2 HT 0.417000 1.0080 0 + 13645 WT1 4635 TIP3 OH2 OT -0.834000 15.9994 0 + 13646 WT1 4635 TIP3 H1 HT 0.417000 1.0080 0 + 13647 WT1 4635 TIP3 H2 HT 0.417000 1.0080 0 + 13648 WT1 4636 TIP3 OH2 OT -0.834000 15.9994 0 + 13649 WT1 4636 TIP3 H1 HT 0.417000 1.0080 0 + 13650 WT1 4636 TIP3 H2 HT 0.417000 1.0080 0 + 13651 WT1 4637 TIP3 OH2 OT -0.834000 15.9994 0 + 13652 WT1 4637 TIP3 H1 HT 0.417000 1.0080 0 + 13653 WT1 4637 TIP3 H2 HT 0.417000 1.0080 0 + 13654 WT1 4638 TIP3 OH2 OT -0.834000 15.9994 0 + 13655 WT1 4638 TIP3 H1 HT 0.417000 1.0080 0 + 13656 WT1 4638 TIP3 H2 HT 0.417000 1.0080 0 + 13657 WT1 4639 TIP3 OH2 OT -0.834000 15.9994 0 + 13658 WT1 4639 TIP3 H1 HT 0.417000 1.0080 0 + 13659 WT1 4639 TIP3 H2 HT 0.417000 1.0080 0 + 13660 WT1 4640 TIP3 OH2 OT -0.834000 15.9994 0 + 13661 WT1 4640 TIP3 H1 HT 0.417000 1.0080 0 + 13662 WT1 4640 TIP3 H2 HT 0.417000 1.0080 0 + 13663 WT1 4641 TIP3 OH2 OT -0.834000 15.9994 0 + 13664 WT1 4641 TIP3 H1 HT 0.417000 1.0080 0 + 13665 WT1 4641 TIP3 H2 HT 0.417000 1.0080 0 + 13666 WT1 4642 TIP3 OH2 OT -0.834000 15.9994 0 + 13667 WT1 4642 TIP3 H1 HT 0.417000 1.0080 0 + 13668 WT1 4642 TIP3 H2 HT 0.417000 1.0080 0 + 13669 WT1 4643 TIP3 OH2 OT -0.834000 15.9994 0 + 13670 WT1 4643 TIP3 H1 HT 0.417000 1.0080 0 + 13671 WT1 4643 TIP3 H2 HT 0.417000 1.0080 0 + 13672 WT1 4644 TIP3 OH2 OT -0.834000 15.9994 0 + 13673 WT1 4644 TIP3 H1 HT 0.417000 1.0080 0 + 13674 WT1 4644 TIP3 H2 HT 0.417000 1.0080 0 + 13675 WT1 4645 TIP3 OH2 OT -0.834000 15.9994 0 + 13676 WT1 4645 TIP3 H1 HT 0.417000 1.0080 0 + 13677 WT1 4645 TIP3 H2 HT 0.417000 1.0080 0 + 13678 WT1 4646 TIP3 OH2 OT -0.834000 15.9994 0 + 13679 WT1 4646 TIP3 H1 HT 0.417000 1.0080 0 + 13680 WT1 4646 TIP3 H2 HT 0.417000 1.0080 0 + 13681 WT1 4647 TIP3 OH2 OT -0.834000 15.9994 0 + 13682 WT1 4647 TIP3 H1 HT 0.417000 1.0080 0 + 13683 WT1 4647 TIP3 H2 HT 0.417000 1.0080 0 + 13684 WT1 4648 TIP3 OH2 OT -0.834000 15.9994 0 + 13685 WT1 4648 TIP3 H1 HT 0.417000 1.0080 0 + 13686 WT1 4648 TIP3 H2 HT 0.417000 1.0080 0 + 13687 WT1 4654 TIP3 OH2 OT -0.834000 15.9994 0 + 13688 WT1 4654 TIP3 H1 HT 0.417000 1.0080 0 + 13689 WT1 4654 TIP3 H2 HT 0.417000 1.0080 0 + 13690 WT1 4656 TIP3 OH2 OT -0.834000 15.9994 0 + 13691 WT1 4656 TIP3 H1 HT 0.417000 1.0080 0 + 13692 WT1 4656 TIP3 H2 HT 0.417000 1.0080 0 + 13693 WT1 4657 TIP3 OH2 OT -0.834000 15.9994 0 + 13694 WT1 4657 TIP3 H1 HT 0.417000 1.0080 0 + 13695 WT1 4657 TIP3 H2 HT 0.417000 1.0080 0 + 13696 WT1 4658 TIP3 OH2 OT -0.834000 15.9994 0 + 13697 WT1 4658 TIP3 H1 HT 0.417000 1.0080 0 + 13698 WT1 4658 TIP3 H2 HT 0.417000 1.0080 0 + 13699 WT1 4659 TIP3 OH2 OT -0.834000 15.9994 0 + 13700 WT1 4659 TIP3 H1 HT 0.417000 1.0080 0 + 13701 WT1 4659 TIP3 H2 HT 0.417000 1.0080 0 + 13702 WT1 4660 TIP3 OH2 OT -0.834000 15.9994 0 + 13703 WT1 4660 TIP3 H1 HT 0.417000 1.0080 0 + 13704 WT1 4660 TIP3 H2 HT 0.417000 1.0080 0 + 13705 WT1 4661 TIP3 OH2 OT -0.834000 15.9994 0 + 13706 WT1 4661 TIP3 H1 HT 0.417000 1.0080 0 + 13707 WT1 4661 TIP3 H2 HT 0.417000 1.0080 0 + 13708 WT1 4662 TIP3 OH2 OT -0.834000 15.9994 0 + 13709 WT1 4662 TIP3 H1 HT 0.417000 1.0080 0 + 13710 WT1 4662 TIP3 H2 HT 0.417000 1.0080 0 + 13711 WT1 4663 TIP3 OH2 OT -0.834000 15.9994 0 + 13712 WT1 4663 TIP3 H1 HT 0.417000 1.0080 0 + 13713 WT1 4663 TIP3 H2 HT 0.417000 1.0080 0 + 13714 WT1 4664 TIP3 OH2 OT -0.834000 15.9994 0 + 13715 WT1 4664 TIP3 H1 HT 0.417000 1.0080 0 + 13716 WT1 4664 TIP3 H2 HT 0.417000 1.0080 0 + 13717 WT1 4665 TIP3 OH2 OT -0.834000 15.9994 0 + 13718 WT1 4665 TIP3 H1 HT 0.417000 1.0080 0 + 13719 WT1 4665 TIP3 H2 HT 0.417000 1.0080 0 + 13720 WT1 4666 TIP3 OH2 OT -0.834000 15.9994 0 + 13721 WT1 4666 TIP3 H1 HT 0.417000 1.0080 0 + 13722 WT1 4666 TIP3 H2 HT 0.417000 1.0080 0 + 13723 WT1 4667 TIP3 OH2 OT -0.834000 15.9994 0 + 13724 WT1 4667 TIP3 H1 HT 0.417000 1.0080 0 + 13725 WT1 4667 TIP3 H2 HT 0.417000 1.0080 0 + 13726 WT1 4669 TIP3 OH2 OT -0.834000 15.9994 0 + 13727 WT1 4669 TIP3 H1 HT 0.417000 1.0080 0 + 13728 WT1 4669 TIP3 H2 HT 0.417000 1.0080 0 + 13729 WT1 4673 TIP3 OH2 OT -0.834000 15.9994 0 + 13730 WT1 4673 TIP3 H1 HT 0.417000 1.0080 0 + 13731 WT1 4673 TIP3 H2 HT 0.417000 1.0080 0 + 13732 WT1 4675 TIP3 OH2 OT -0.834000 15.9994 0 + 13733 WT1 4675 TIP3 H1 HT 0.417000 1.0080 0 + 13734 WT1 4675 TIP3 H2 HT 0.417000 1.0080 0 + 13735 WT1 4678 TIP3 OH2 OT -0.834000 15.9994 0 + 13736 WT1 4678 TIP3 H1 HT 0.417000 1.0080 0 + 13737 WT1 4678 TIP3 H2 HT 0.417000 1.0080 0 + 13738 WT1 4679 TIP3 OH2 OT -0.834000 15.9994 0 + 13739 WT1 4679 TIP3 H1 HT 0.417000 1.0080 0 + 13740 WT1 4679 TIP3 H2 HT 0.417000 1.0080 0 + 13741 WT1 4680 TIP3 OH2 OT -0.834000 15.9994 0 + 13742 WT1 4680 TIP3 H1 HT 0.417000 1.0080 0 + 13743 WT1 4680 TIP3 H2 HT 0.417000 1.0080 0 + 13744 WT1 4681 TIP3 OH2 OT -0.834000 15.9994 0 + 13745 WT1 4681 TIP3 H1 HT 0.417000 1.0080 0 + 13746 WT1 4681 TIP3 H2 HT 0.417000 1.0080 0 + 13747 WT1 4682 TIP3 OH2 OT -0.834000 15.9994 0 + 13748 WT1 4682 TIP3 H1 HT 0.417000 1.0080 0 + 13749 WT1 4682 TIP3 H2 HT 0.417000 1.0080 0 + 13750 WT1 4683 TIP3 OH2 OT -0.834000 15.9994 0 + 13751 WT1 4683 TIP3 H1 HT 0.417000 1.0080 0 + 13752 WT1 4683 TIP3 H2 HT 0.417000 1.0080 0 + 13753 WT1 4684 TIP3 OH2 OT -0.834000 15.9994 0 + 13754 WT1 4684 TIP3 H1 HT 0.417000 1.0080 0 + 13755 WT1 4684 TIP3 H2 HT 0.417000 1.0080 0 + 13756 WT1 4686 TIP3 OH2 OT -0.834000 15.9994 0 + 13757 WT1 4686 TIP3 H1 HT 0.417000 1.0080 0 + 13758 WT1 4686 TIP3 H2 HT 0.417000 1.0080 0 + 13759 WT1 4687 TIP3 OH2 OT -0.834000 15.9994 0 + 13760 WT1 4687 TIP3 H1 HT 0.417000 1.0080 0 + 13761 WT1 4687 TIP3 H2 HT 0.417000 1.0080 0 + 13762 WT1 4688 TIP3 OH2 OT -0.834000 15.9994 0 + 13763 WT1 4688 TIP3 H1 HT 0.417000 1.0080 0 + 13764 WT1 4688 TIP3 H2 HT 0.417000 1.0080 0 + 13765 WT1 4690 TIP3 OH2 OT -0.834000 15.9994 0 + 13766 WT1 4690 TIP3 H1 HT 0.417000 1.0080 0 + 13767 WT1 4690 TIP3 H2 HT 0.417000 1.0080 0 + 13768 WT1 4694 TIP3 OH2 OT -0.834000 15.9994 0 + 13769 WT1 4694 TIP3 H1 HT 0.417000 1.0080 0 + 13770 WT1 4694 TIP3 H2 HT 0.417000 1.0080 0 + 13771 WT1 4695 TIP3 OH2 OT -0.834000 15.9994 0 + 13772 WT1 4695 TIP3 H1 HT 0.417000 1.0080 0 + 13773 WT1 4695 TIP3 H2 HT 0.417000 1.0080 0 + 13774 WT1 4697 TIP3 OH2 OT -0.834000 15.9994 0 + 13775 WT1 4697 TIP3 H1 HT 0.417000 1.0080 0 + 13776 WT1 4697 TIP3 H2 HT 0.417000 1.0080 0 + 13777 WT1 4698 TIP3 OH2 OT -0.834000 15.9994 0 + 13778 WT1 4698 TIP3 H1 HT 0.417000 1.0080 0 + 13779 WT1 4698 TIP3 H2 HT 0.417000 1.0080 0 + 13780 WT1 4699 TIP3 OH2 OT -0.834000 15.9994 0 + 13781 WT1 4699 TIP3 H1 HT 0.417000 1.0080 0 + 13782 WT1 4699 TIP3 H2 HT 0.417000 1.0080 0 + 13783 WT1 4700 TIP3 OH2 OT -0.834000 15.9994 0 + 13784 WT1 4700 TIP3 H1 HT 0.417000 1.0080 0 + 13785 WT1 4700 TIP3 H2 HT 0.417000 1.0080 0 + 13786 WT1 4701 TIP3 OH2 OT -0.834000 15.9994 0 + 13787 WT1 4701 TIP3 H1 HT 0.417000 1.0080 0 + 13788 WT1 4701 TIP3 H2 HT 0.417000 1.0080 0 + 13789 WT1 4702 TIP3 OH2 OT -0.834000 15.9994 0 + 13790 WT1 4702 TIP3 H1 HT 0.417000 1.0080 0 + 13791 WT1 4702 TIP3 H2 HT 0.417000 1.0080 0 + 13792 WT1 4703 TIP3 OH2 OT -0.834000 15.9994 0 + 13793 WT1 4703 TIP3 H1 HT 0.417000 1.0080 0 + 13794 WT1 4703 TIP3 H2 HT 0.417000 1.0080 0 + 13795 WT1 4704 TIP3 OH2 OT -0.834000 15.9994 0 + 13796 WT1 4704 TIP3 H1 HT 0.417000 1.0080 0 + 13797 WT1 4704 TIP3 H2 HT 0.417000 1.0080 0 + 13798 WT1 4705 TIP3 OH2 OT -0.834000 15.9994 0 + 13799 WT1 4705 TIP3 H1 HT 0.417000 1.0080 0 + 13800 WT1 4705 TIP3 H2 HT 0.417000 1.0080 0 + 13801 WT1 4706 TIP3 OH2 OT -0.834000 15.9994 0 + 13802 WT1 4706 TIP3 H1 HT 0.417000 1.0080 0 + 13803 WT1 4706 TIP3 H2 HT 0.417000 1.0080 0 + 13804 WT1 4707 TIP3 OH2 OT -0.834000 15.9994 0 + 13805 WT1 4707 TIP3 H1 HT 0.417000 1.0080 0 + 13806 WT1 4707 TIP3 H2 HT 0.417000 1.0080 0 + 13807 WT1 4708 TIP3 OH2 OT -0.834000 15.9994 0 + 13808 WT1 4708 TIP3 H1 HT 0.417000 1.0080 0 + 13809 WT1 4708 TIP3 H2 HT 0.417000 1.0080 0 + 13810 WT1 4709 TIP3 OH2 OT -0.834000 15.9994 0 + 13811 WT1 4709 TIP3 H1 HT 0.417000 1.0080 0 + 13812 WT1 4709 TIP3 H2 HT 0.417000 1.0080 0 + 13813 WT1 4710 TIP3 OH2 OT -0.834000 15.9994 0 + 13814 WT1 4710 TIP3 H1 HT 0.417000 1.0080 0 + 13815 WT1 4710 TIP3 H2 HT 0.417000 1.0080 0 + 13816 WT1 4711 TIP3 OH2 OT -0.834000 15.9994 0 + 13817 WT1 4711 TIP3 H1 HT 0.417000 1.0080 0 + 13818 WT1 4711 TIP3 H2 HT 0.417000 1.0080 0 + 13819 WT1 4713 TIP3 OH2 OT -0.834000 15.9994 0 + 13820 WT1 4713 TIP3 H1 HT 0.417000 1.0080 0 + 13821 WT1 4713 TIP3 H2 HT 0.417000 1.0080 0 + 13822 WT1 4714 TIP3 OH2 OT -0.834000 15.9994 0 + 13823 WT1 4714 TIP3 H1 HT 0.417000 1.0080 0 + 13824 WT1 4714 TIP3 H2 HT 0.417000 1.0080 0 + 13825 WT1 4716 TIP3 OH2 OT -0.834000 15.9994 0 + 13826 WT1 4716 TIP3 H1 HT 0.417000 1.0080 0 + 13827 WT1 4716 TIP3 H2 HT 0.417000 1.0080 0 + 13828 WT1 4717 TIP3 OH2 OT -0.834000 15.9994 0 + 13829 WT1 4717 TIP3 H1 HT 0.417000 1.0080 0 + 13830 WT1 4717 TIP3 H2 HT 0.417000 1.0080 0 + 13831 WT1 4718 TIP3 OH2 OT -0.834000 15.9994 0 + 13832 WT1 4718 TIP3 H1 HT 0.417000 1.0080 0 + 13833 WT1 4718 TIP3 H2 HT 0.417000 1.0080 0 + 13834 WT1 4719 TIP3 OH2 OT -0.834000 15.9994 0 + 13835 WT1 4719 TIP3 H1 HT 0.417000 1.0080 0 + 13836 WT1 4719 TIP3 H2 HT 0.417000 1.0080 0 + 13837 WT1 4721 TIP3 OH2 OT -0.834000 15.9994 0 + 13838 WT1 4721 TIP3 H1 HT 0.417000 1.0080 0 + 13839 WT1 4721 TIP3 H2 HT 0.417000 1.0080 0 + 13840 WT1 4722 TIP3 OH2 OT -0.834000 15.9994 0 + 13841 WT1 4722 TIP3 H1 HT 0.417000 1.0080 0 + 13842 WT1 4722 TIP3 H2 HT 0.417000 1.0080 0 + 13843 WT1 4723 TIP3 OH2 OT -0.834000 15.9994 0 + 13844 WT1 4723 TIP3 H1 HT 0.417000 1.0080 0 + 13845 WT1 4723 TIP3 H2 HT 0.417000 1.0080 0 + 13846 WT1 4724 TIP3 OH2 OT -0.834000 15.9994 0 + 13847 WT1 4724 TIP3 H1 HT 0.417000 1.0080 0 + 13848 WT1 4724 TIP3 H2 HT 0.417000 1.0080 0 + 13849 WT1 4725 TIP3 OH2 OT -0.834000 15.9994 0 + 13850 WT1 4725 TIP3 H1 HT 0.417000 1.0080 0 + 13851 WT1 4725 TIP3 H2 HT 0.417000 1.0080 0 + 13852 WT1 4726 TIP3 OH2 OT -0.834000 15.9994 0 + 13853 WT1 4726 TIP3 H1 HT 0.417000 1.0080 0 + 13854 WT1 4726 TIP3 H2 HT 0.417000 1.0080 0 + 13855 WT1 4727 TIP3 OH2 OT -0.834000 15.9994 0 + 13856 WT1 4727 TIP3 H1 HT 0.417000 1.0080 0 + 13857 WT1 4727 TIP3 H2 HT 0.417000 1.0080 0 + 13858 WT1 4729 TIP3 OH2 OT -0.834000 15.9994 0 + 13859 WT1 4729 TIP3 H1 HT 0.417000 1.0080 0 + 13860 WT1 4729 TIP3 H2 HT 0.417000 1.0080 0 + 13861 WT1 4730 TIP3 OH2 OT -0.834000 15.9994 0 + 13862 WT1 4730 TIP3 H1 HT 0.417000 1.0080 0 + 13863 WT1 4730 TIP3 H2 HT 0.417000 1.0080 0 + 13864 WT1 4731 TIP3 OH2 OT -0.834000 15.9994 0 + 13865 WT1 4731 TIP3 H1 HT 0.417000 1.0080 0 + 13866 WT1 4731 TIP3 H2 HT 0.417000 1.0080 0 + 13867 WT1 4732 TIP3 OH2 OT -0.834000 15.9994 0 + 13868 WT1 4732 TIP3 H1 HT 0.417000 1.0080 0 + 13869 WT1 4732 TIP3 H2 HT 0.417000 1.0080 0 + 13870 WT1 4733 TIP3 OH2 OT -0.834000 15.9994 0 + 13871 WT1 4733 TIP3 H1 HT 0.417000 1.0080 0 + 13872 WT1 4733 TIP3 H2 HT 0.417000 1.0080 0 + 13873 WT1 4734 TIP3 OH2 OT -0.834000 15.9994 0 + 13874 WT1 4734 TIP3 H1 HT 0.417000 1.0080 0 + 13875 WT1 4734 TIP3 H2 HT 0.417000 1.0080 0 + 13876 WT1 4735 TIP3 OH2 OT -0.834000 15.9994 0 + 13877 WT1 4735 TIP3 H1 HT 0.417000 1.0080 0 + 13878 WT1 4735 TIP3 H2 HT 0.417000 1.0080 0 + 13879 WT1 4736 TIP3 OH2 OT -0.834000 15.9994 0 + 13880 WT1 4736 TIP3 H1 HT 0.417000 1.0080 0 + 13881 WT1 4736 TIP3 H2 HT 0.417000 1.0080 0 + 13882 WT1 4737 TIP3 OH2 OT -0.834000 15.9994 0 + 13883 WT1 4737 TIP3 H1 HT 0.417000 1.0080 0 + 13884 WT1 4737 TIP3 H2 HT 0.417000 1.0080 0 + 13885 WT1 4738 TIP3 OH2 OT -0.834000 15.9994 0 + 13886 WT1 4738 TIP3 H1 HT 0.417000 1.0080 0 + 13887 WT1 4738 TIP3 H2 HT 0.417000 1.0080 0 + 13888 WT1 4739 TIP3 OH2 OT -0.834000 15.9994 0 + 13889 WT1 4739 TIP3 H1 HT 0.417000 1.0080 0 + 13890 WT1 4739 TIP3 H2 HT 0.417000 1.0080 0 + 13891 WT1 4741 TIP3 OH2 OT -0.834000 15.9994 0 + 13892 WT1 4741 TIP3 H1 HT 0.417000 1.0080 0 + 13893 WT1 4741 TIP3 H2 HT 0.417000 1.0080 0 + 13894 WT1 4742 TIP3 OH2 OT -0.834000 15.9994 0 + 13895 WT1 4742 TIP3 H1 HT 0.417000 1.0080 0 + 13896 WT1 4742 TIP3 H2 HT 0.417000 1.0080 0 + 13897 WT1 4743 TIP3 OH2 OT -0.834000 15.9994 0 + 13898 WT1 4743 TIP3 H1 HT 0.417000 1.0080 0 + 13899 WT1 4743 TIP3 H2 HT 0.417000 1.0080 0 + 13900 WT1 4744 TIP3 OH2 OT -0.834000 15.9994 0 + 13901 WT1 4744 TIP3 H1 HT 0.417000 1.0080 0 + 13902 WT1 4744 TIP3 H2 HT 0.417000 1.0080 0 + 13903 WT1 4745 TIP3 OH2 OT -0.834000 15.9994 0 + 13904 WT1 4745 TIP3 H1 HT 0.417000 1.0080 0 + 13905 WT1 4745 TIP3 H2 HT 0.417000 1.0080 0 + 13906 WT1 4746 TIP3 OH2 OT -0.834000 15.9994 0 + 13907 WT1 4746 TIP3 H1 HT 0.417000 1.0080 0 + 13908 WT1 4746 TIP3 H2 HT 0.417000 1.0080 0 + 13909 WT1 4747 TIP3 OH2 OT -0.834000 15.9994 0 + 13910 WT1 4747 TIP3 H1 HT 0.417000 1.0080 0 + 13911 WT1 4747 TIP3 H2 HT 0.417000 1.0080 0 + 13912 WT1 4748 TIP3 OH2 OT -0.834000 15.9994 0 + 13913 WT1 4748 TIP3 H1 HT 0.417000 1.0080 0 + 13914 WT1 4748 TIP3 H2 HT 0.417000 1.0080 0 + 13915 WT1 4749 TIP3 OH2 OT -0.834000 15.9994 0 + 13916 WT1 4749 TIP3 H1 HT 0.417000 1.0080 0 + 13917 WT1 4749 TIP3 H2 HT 0.417000 1.0080 0 + 13918 WT1 4750 TIP3 OH2 OT -0.834000 15.9994 0 + 13919 WT1 4750 TIP3 H1 HT 0.417000 1.0080 0 + 13920 WT1 4750 TIP3 H2 HT 0.417000 1.0080 0 + 13921 WT1 4751 TIP3 OH2 OT -0.834000 15.9994 0 + 13922 WT1 4751 TIP3 H1 HT 0.417000 1.0080 0 + 13923 WT1 4751 TIP3 H2 HT 0.417000 1.0080 0 + 13924 WT1 4752 TIP3 OH2 OT -0.834000 15.9994 0 + 13925 WT1 4752 TIP3 H1 HT 0.417000 1.0080 0 + 13926 WT1 4752 TIP3 H2 HT 0.417000 1.0080 0 + 13927 WT1 4754 TIP3 OH2 OT -0.834000 15.9994 0 + 13928 WT1 4754 TIP3 H1 HT 0.417000 1.0080 0 + 13929 WT1 4754 TIP3 H2 HT 0.417000 1.0080 0 + 13930 WT1 4756 TIP3 OH2 OT -0.834000 15.9994 0 + 13931 WT1 4756 TIP3 H1 HT 0.417000 1.0080 0 + 13932 WT1 4756 TIP3 H2 HT 0.417000 1.0080 0 + 13933 WT1 4757 TIP3 OH2 OT -0.834000 15.9994 0 + 13934 WT1 4757 TIP3 H1 HT 0.417000 1.0080 0 + 13935 WT1 4757 TIP3 H2 HT 0.417000 1.0080 0 + 13936 WT1 4758 TIP3 OH2 OT -0.834000 15.9994 0 + 13937 WT1 4758 TIP3 H1 HT 0.417000 1.0080 0 + 13938 WT1 4758 TIP3 H2 HT 0.417000 1.0080 0 + 13939 WT1 4759 TIP3 OH2 OT -0.834000 15.9994 0 + 13940 WT1 4759 TIP3 H1 HT 0.417000 1.0080 0 + 13941 WT1 4759 TIP3 H2 HT 0.417000 1.0080 0 + 13942 WT1 4760 TIP3 OH2 OT -0.834000 15.9994 0 + 13943 WT1 4760 TIP3 H1 HT 0.417000 1.0080 0 + 13944 WT1 4760 TIP3 H2 HT 0.417000 1.0080 0 + 13945 WT1 4761 TIP3 OH2 OT -0.834000 15.9994 0 + 13946 WT1 4761 TIP3 H1 HT 0.417000 1.0080 0 + 13947 WT1 4761 TIP3 H2 HT 0.417000 1.0080 0 + 13948 WT1 4762 TIP3 OH2 OT -0.834000 15.9994 0 + 13949 WT1 4762 TIP3 H1 HT 0.417000 1.0080 0 + 13950 WT1 4762 TIP3 H2 HT 0.417000 1.0080 0 + 13951 WT1 4763 TIP3 OH2 OT -0.834000 15.9994 0 + 13952 WT1 4763 TIP3 H1 HT 0.417000 1.0080 0 + 13953 WT1 4763 TIP3 H2 HT 0.417000 1.0080 0 + 13954 WT1 4764 TIP3 OH2 OT -0.834000 15.9994 0 + 13955 WT1 4764 TIP3 H1 HT 0.417000 1.0080 0 + 13956 WT1 4764 TIP3 H2 HT 0.417000 1.0080 0 + 13957 WT1 4765 TIP3 OH2 OT -0.834000 15.9994 0 + 13958 WT1 4765 TIP3 H1 HT 0.417000 1.0080 0 + 13959 WT1 4765 TIP3 H2 HT 0.417000 1.0080 0 + 13960 WT1 4766 TIP3 OH2 OT -0.834000 15.9994 0 + 13961 WT1 4766 TIP3 H1 HT 0.417000 1.0080 0 + 13962 WT1 4766 TIP3 H2 HT 0.417000 1.0080 0 + 13963 WT1 4767 TIP3 OH2 OT -0.834000 15.9994 0 + 13964 WT1 4767 TIP3 H1 HT 0.417000 1.0080 0 + 13965 WT1 4767 TIP3 H2 HT 0.417000 1.0080 0 + 13966 WT1 4768 TIP3 OH2 OT -0.834000 15.9994 0 + 13967 WT1 4768 TIP3 H1 HT 0.417000 1.0080 0 + 13968 WT1 4768 TIP3 H2 HT 0.417000 1.0080 0 + 13969 WT1 4770 TIP3 OH2 OT -0.834000 15.9994 0 + 13970 WT1 4770 TIP3 H1 HT 0.417000 1.0080 0 + 13971 WT1 4770 TIP3 H2 HT 0.417000 1.0080 0 + 13972 WT1 4771 TIP3 OH2 OT -0.834000 15.9994 0 + 13973 WT1 4771 TIP3 H1 HT 0.417000 1.0080 0 + 13974 WT1 4771 TIP3 H2 HT 0.417000 1.0080 0 + 13975 WT1 4772 TIP3 OH2 OT -0.834000 15.9994 0 + 13976 WT1 4772 TIP3 H1 HT 0.417000 1.0080 0 + 13977 WT1 4772 TIP3 H2 HT 0.417000 1.0080 0 + 13978 WT1 4773 TIP3 OH2 OT -0.834000 15.9994 0 + 13979 WT1 4773 TIP3 H1 HT 0.417000 1.0080 0 + 13980 WT1 4773 TIP3 H2 HT 0.417000 1.0080 0 + 13981 WT1 4774 TIP3 OH2 OT -0.834000 15.9994 0 + 13982 WT1 4774 TIP3 H1 HT 0.417000 1.0080 0 + 13983 WT1 4774 TIP3 H2 HT 0.417000 1.0080 0 + 13984 WT1 4775 TIP3 OH2 OT -0.834000 15.9994 0 + 13985 WT1 4775 TIP3 H1 HT 0.417000 1.0080 0 + 13986 WT1 4775 TIP3 H2 HT 0.417000 1.0080 0 + 13987 WT1 4776 TIP3 OH2 OT -0.834000 15.9994 0 + 13988 WT1 4776 TIP3 H1 HT 0.417000 1.0080 0 + 13989 WT1 4776 TIP3 H2 HT 0.417000 1.0080 0 + 13990 WT1 4777 TIP3 OH2 OT -0.834000 15.9994 0 + 13991 WT1 4777 TIP3 H1 HT 0.417000 1.0080 0 + 13992 WT1 4777 TIP3 H2 HT 0.417000 1.0080 0 + 13993 WT1 4779 TIP3 OH2 OT -0.834000 15.9994 0 + 13994 WT1 4779 TIP3 H1 HT 0.417000 1.0080 0 + 13995 WT1 4779 TIP3 H2 HT 0.417000 1.0080 0 + 13996 WT1 4780 TIP3 OH2 OT -0.834000 15.9994 0 + 13997 WT1 4780 TIP3 H1 HT 0.417000 1.0080 0 + 13998 WT1 4780 TIP3 H2 HT 0.417000 1.0080 0 + 13999 WT1 4781 TIP3 OH2 OT -0.834000 15.9994 0 + 14000 WT1 4781 TIP3 H1 HT 0.417000 1.0080 0 + 14001 WT1 4781 TIP3 H2 HT 0.417000 1.0080 0 + 14002 WT1 4782 TIP3 OH2 OT -0.834000 15.9994 0 + 14003 WT1 4782 TIP3 H1 HT 0.417000 1.0080 0 + 14004 WT1 4782 TIP3 H2 HT 0.417000 1.0080 0 + 14005 WT1 4783 TIP3 OH2 OT -0.834000 15.9994 0 + 14006 WT1 4783 TIP3 H1 HT 0.417000 1.0080 0 + 14007 WT1 4783 TIP3 H2 HT 0.417000 1.0080 0 + 14008 WT1 4784 TIP3 OH2 OT -0.834000 15.9994 0 + 14009 WT1 4784 TIP3 H1 HT 0.417000 1.0080 0 + 14010 WT1 4784 TIP3 H2 HT 0.417000 1.0080 0 + 14011 WT1 4785 TIP3 OH2 OT -0.834000 15.9994 0 + 14012 WT1 4785 TIP3 H1 HT 0.417000 1.0080 0 + 14013 WT1 4785 TIP3 H2 HT 0.417000 1.0080 0 + 14014 WT1 4786 TIP3 OH2 OT -0.834000 15.9994 0 + 14015 WT1 4786 TIP3 H1 HT 0.417000 1.0080 0 + 14016 WT1 4786 TIP3 H2 HT 0.417000 1.0080 0 + 14017 WT1 4787 TIP3 OH2 OT -0.834000 15.9994 0 + 14018 WT1 4787 TIP3 H1 HT 0.417000 1.0080 0 + 14019 WT1 4787 TIP3 H2 HT 0.417000 1.0080 0 + 14020 WT1 4788 TIP3 OH2 OT -0.834000 15.9994 0 + 14021 WT1 4788 TIP3 H1 HT 0.417000 1.0080 0 + 14022 WT1 4788 TIP3 H2 HT 0.417000 1.0080 0 + 14023 WT1 4789 TIP3 OH2 OT -0.834000 15.9994 0 + 14024 WT1 4789 TIP3 H1 HT 0.417000 1.0080 0 + 14025 WT1 4789 TIP3 H2 HT 0.417000 1.0080 0 + 14026 WT1 4790 TIP3 OH2 OT -0.834000 15.9994 0 + 14027 WT1 4790 TIP3 H1 HT 0.417000 1.0080 0 + 14028 WT1 4790 TIP3 H2 HT 0.417000 1.0080 0 + 14029 WT1 4791 TIP3 OH2 OT -0.834000 15.9994 0 + 14030 WT1 4791 TIP3 H1 HT 0.417000 1.0080 0 + 14031 WT1 4791 TIP3 H2 HT 0.417000 1.0080 0 + 14032 WT1 4792 TIP3 OH2 OT -0.834000 15.9994 0 + 14033 WT1 4792 TIP3 H1 HT 0.417000 1.0080 0 + 14034 WT1 4792 TIP3 H2 HT 0.417000 1.0080 0 + 14035 WT1 4793 TIP3 OH2 OT -0.834000 15.9994 0 + 14036 WT1 4793 TIP3 H1 HT 0.417000 1.0080 0 + 14037 WT1 4793 TIP3 H2 HT 0.417000 1.0080 0 + 14038 WT1 4794 TIP3 OH2 OT -0.834000 15.9994 0 + 14039 WT1 4794 TIP3 H1 HT 0.417000 1.0080 0 + 14040 WT1 4794 TIP3 H2 HT 0.417000 1.0080 0 + 14041 WT1 4795 TIP3 OH2 OT -0.834000 15.9994 0 + 14042 WT1 4795 TIP3 H1 HT 0.417000 1.0080 0 + 14043 WT1 4795 TIP3 H2 HT 0.417000 1.0080 0 + 14044 WT1 4796 TIP3 OH2 OT -0.834000 15.9994 0 + 14045 WT1 4796 TIP3 H1 HT 0.417000 1.0080 0 + 14046 WT1 4796 TIP3 H2 HT 0.417000 1.0080 0 + 14047 WT1 4797 TIP3 OH2 OT -0.834000 15.9994 0 + 14048 WT1 4797 TIP3 H1 HT 0.417000 1.0080 0 + 14049 WT1 4797 TIP3 H2 HT 0.417000 1.0080 0 + 14050 WT1 4798 TIP3 OH2 OT -0.834000 15.9994 0 + 14051 WT1 4798 TIP3 H1 HT 0.417000 1.0080 0 + 14052 WT1 4798 TIP3 H2 HT 0.417000 1.0080 0 + 14053 WT1 4799 TIP3 OH2 OT -0.834000 15.9994 0 + 14054 WT1 4799 TIP3 H1 HT 0.417000 1.0080 0 + 14055 WT1 4799 TIP3 H2 HT 0.417000 1.0080 0 + 14056 WT1 4800 TIP3 OH2 OT -0.834000 15.9994 0 + 14057 WT1 4800 TIP3 H1 HT 0.417000 1.0080 0 + 14058 WT1 4800 TIP3 H2 HT 0.417000 1.0080 0 + 14059 WT1 4801 TIP3 OH2 OT -0.834000 15.9994 0 + 14060 WT1 4801 TIP3 H1 HT 0.417000 1.0080 0 + 14061 WT1 4801 TIP3 H2 HT 0.417000 1.0080 0 + 14062 WT1 4802 TIP3 OH2 OT -0.834000 15.9994 0 + 14063 WT1 4802 TIP3 H1 HT 0.417000 1.0080 0 + 14064 WT1 4802 TIP3 H2 HT 0.417000 1.0080 0 + 14065 WT1 4803 TIP3 OH2 OT -0.834000 15.9994 0 + 14066 WT1 4803 TIP3 H1 HT 0.417000 1.0080 0 + 14067 WT1 4803 TIP3 H2 HT 0.417000 1.0080 0 + 14068 WT1 4804 TIP3 OH2 OT -0.834000 15.9994 0 + 14069 WT1 4804 TIP3 H1 HT 0.417000 1.0080 0 + 14070 WT1 4804 TIP3 H2 HT 0.417000 1.0080 0 + 14071 WT1 4805 TIP3 OH2 OT -0.834000 15.9994 0 + 14072 WT1 4805 TIP3 H1 HT 0.417000 1.0080 0 + 14073 WT1 4805 TIP3 H2 HT 0.417000 1.0080 0 + 14074 WT1 4806 TIP3 OH2 OT -0.834000 15.9994 0 + 14075 WT1 4806 TIP3 H1 HT 0.417000 1.0080 0 + 14076 WT1 4806 TIP3 H2 HT 0.417000 1.0080 0 + 14077 WT1 4807 TIP3 OH2 OT -0.834000 15.9994 0 + 14078 WT1 4807 TIP3 H1 HT 0.417000 1.0080 0 + 14079 WT1 4807 TIP3 H2 HT 0.417000 1.0080 0 + 14080 WT1 4808 TIP3 OH2 OT -0.834000 15.9994 0 + 14081 WT1 4808 TIP3 H1 HT 0.417000 1.0080 0 + 14082 WT1 4808 TIP3 H2 HT 0.417000 1.0080 0 + 14083 WT1 4809 TIP3 OH2 OT -0.834000 15.9994 0 + 14084 WT1 4809 TIP3 H1 HT 0.417000 1.0080 0 + 14085 WT1 4809 TIP3 H2 HT 0.417000 1.0080 0 + 14086 WT1 4810 TIP3 OH2 OT -0.834000 15.9994 0 + 14087 WT1 4810 TIP3 H1 HT 0.417000 1.0080 0 + 14088 WT1 4810 TIP3 H2 HT 0.417000 1.0080 0 + 14089 WT1 4811 TIP3 OH2 OT -0.834000 15.9994 0 + 14090 WT1 4811 TIP3 H1 HT 0.417000 1.0080 0 + 14091 WT1 4811 TIP3 H2 HT 0.417000 1.0080 0 + 14092 WT1 4812 TIP3 OH2 OT -0.834000 15.9994 0 + 14093 WT1 4812 TIP3 H1 HT 0.417000 1.0080 0 + 14094 WT1 4812 TIP3 H2 HT 0.417000 1.0080 0 + 14095 WT1 4813 TIP3 OH2 OT -0.834000 15.9994 0 + 14096 WT1 4813 TIP3 H1 HT 0.417000 1.0080 0 + 14097 WT1 4813 TIP3 H2 HT 0.417000 1.0080 0 + 14098 WT1 4814 TIP3 OH2 OT -0.834000 15.9994 0 + 14099 WT1 4814 TIP3 H1 HT 0.417000 1.0080 0 + 14100 WT1 4814 TIP3 H2 HT 0.417000 1.0080 0 + 14101 WT1 4815 TIP3 OH2 OT -0.834000 15.9994 0 + 14102 WT1 4815 TIP3 H1 HT 0.417000 1.0080 0 + 14103 WT1 4815 TIP3 H2 HT 0.417000 1.0080 0 + 14104 WT1 4816 TIP3 OH2 OT -0.834000 15.9994 0 + 14105 WT1 4816 TIP3 H1 HT 0.417000 1.0080 0 + 14106 WT1 4816 TIP3 H2 HT 0.417000 1.0080 0 + 14107 WT1 4817 TIP3 OH2 OT -0.834000 15.9994 0 + 14108 WT1 4817 TIP3 H1 HT 0.417000 1.0080 0 + 14109 WT1 4817 TIP3 H2 HT 0.417000 1.0080 0 + 14110 WT1 4818 TIP3 OH2 OT -0.834000 15.9994 0 + 14111 WT1 4818 TIP3 H1 HT 0.417000 1.0080 0 + 14112 WT1 4818 TIP3 H2 HT 0.417000 1.0080 0 + 14113 WT1 4819 TIP3 OH2 OT -0.834000 15.9994 0 + 14114 WT1 4819 TIP3 H1 HT 0.417000 1.0080 0 + 14115 WT1 4819 TIP3 H2 HT 0.417000 1.0080 0 + 14116 WT1 4820 TIP3 OH2 OT -0.834000 15.9994 0 + 14117 WT1 4820 TIP3 H1 HT 0.417000 1.0080 0 + 14118 WT1 4820 TIP3 H2 HT 0.417000 1.0080 0 + 14119 WT1 4821 TIP3 OH2 OT -0.834000 15.9994 0 + 14120 WT1 4821 TIP3 H1 HT 0.417000 1.0080 0 + 14121 WT1 4821 TIP3 H2 HT 0.417000 1.0080 0 + 14122 WT1 4822 TIP3 OH2 OT -0.834000 15.9994 0 + 14123 WT1 4822 TIP3 H1 HT 0.417000 1.0080 0 + 14124 WT1 4822 TIP3 H2 HT 0.417000 1.0080 0 + 14125 WT1 4823 TIP3 OH2 OT -0.834000 15.9994 0 + 14126 WT1 4823 TIP3 H1 HT 0.417000 1.0080 0 + 14127 WT1 4823 TIP3 H2 HT 0.417000 1.0080 0 + 14128 WT1 4824 TIP3 OH2 OT -0.834000 15.9994 0 + 14129 WT1 4824 TIP3 H1 HT 0.417000 1.0080 0 + 14130 WT1 4824 TIP3 H2 HT 0.417000 1.0080 0 + 14131 WT1 4825 TIP3 OH2 OT -0.834000 15.9994 0 + 14132 WT1 4825 TIP3 H1 HT 0.417000 1.0080 0 + 14133 WT1 4825 TIP3 H2 HT 0.417000 1.0080 0 + 14134 WT1 4826 TIP3 OH2 OT -0.834000 15.9994 0 + 14135 WT1 4826 TIP3 H1 HT 0.417000 1.0080 0 + 14136 WT1 4826 TIP3 H2 HT 0.417000 1.0080 0 + 14137 WT1 4827 TIP3 OH2 OT -0.834000 15.9994 0 + 14138 WT1 4827 TIP3 H1 HT 0.417000 1.0080 0 + 14139 WT1 4827 TIP3 H2 HT 0.417000 1.0080 0 + 14140 WT1 4828 TIP3 OH2 OT -0.834000 15.9994 0 + 14141 WT1 4828 TIP3 H1 HT 0.417000 1.0080 0 + 14142 WT1 4828 TIP3 H2 HT 0.417000 1.0080 0 + 14143 WT1 4829 TIP3 OH2 OT -0.834000 15.9994 0 + 14144 WT1 4829 TIP3 H1 HT 0.417000 1.0080 0 + 14145 WT1 4829 TIP3 H2 HT 0.417000 1.0080 0 + 14146 WT1 4830 TIP3 OH2 OT -0.834000 15.9994 0 + 14147 WT1 4830 TIP3 H1 HT 0.417000 1.0080 0 + 14148 WT1 4830 TIP3 H2 HT 0.417000 1.0080 0 + 14149 WT1 4831 TIP3 OH2 OT -0.834000 15.9994 0 + 14150 WT1 4831 TIP3 H1 HT 0.417000 1.0080 0 + 14151 WT1 4831 TIP3 H2 HT 0.417000 1.0080 0 + 14152 WT1 4832 TIP3 OH2 OT -0.834000 15.9994 0 + 14153 WT1 4832 TIP3 H1 HT 0.417000 1.0080 0 + 14154 WT1 4832 TIP3 H2 HT 0.417000 1.0080 0 + 14155 WT1 4833 TIP3 OH2 OT -0.834000 15.9994 0 + 14156 WT1 4833 TIP3 H1 HT 0.417000 1.0080 0 + 14157 WT1 4833 TIP3 H2 HT 0.417000 1.0080 0 + 14158 WT1 4834 TIP3 OH2 OT -0.834000 15.9994 0 + 14159 WT1 4834 TIP3 H1 HT 0.417000 1.0080 0 + 14160 WT1 4834 TIP3 H2 HT 0.417000 1.0080 0 + 14161 WT1 4835 TIP3 OH2 OT -0.834000 15.9994 0 + 14162 WT1 4835 TIP3 H1 HT 0.417000 1.0080 0 + 14163 WT1 4835 TIP3 H2 HT 0.417000 1.0080 0 + 14164 WT1 4836 TIP3 OH2 OT -0.834000 15.9994 0 + 14165 WT1 4836 TIP3 H1 HT 0.417000 1.0080 0 + 14166 WT1 4836 TIP3 H2 HT 0.417000 1.0080 0 + 14167 WT1 4837 TIP3 OH2 OT -0.834000 15.9994 0 + 14168 WT1 4837 TIP3 H1 HT 0.417000 1.0080 0 + 14169 WT1 4837 TIP3 H2 HT 0.417000 1.0080 0 + 14170 WT1 4838 TIP3 OH2 OT -0.834000 15.9994 0 + 14171 WT1 4838 TIP3 H1 HT 0.417000 1.0080 0 + 14172 WT1 4838 TIP3 H2 HT 0.417000 1.0080 0 + 14173 WT1 4839 TIP3 OH2 OT -0.834000 15.9994 0 + 14174 WT1 4839 TIP3 H1 HT 0.417000 1.0080 0 + 14175 WT1 4839 TIP3 H2 HT 0.417000 1.0080 0 + 14176 WT1 4840 TIP3 OH2 OT -0.834000 15.9994 0 + 14177 WT1 4840 TIP3 H1 HT 0.417000 1.0080 0 + 14178 WT1 4840 TIP3 H2 HT 0.417000 1.0080 0 + 14179 WT1 4841 TIP3 OH2 OT -0.834000 15.9994 0 + 14180 WT1 4841 TIP3 H1 HT 0.417000 1.0080 0 + 14181 WT1 4841 TIP3 H2 HT 0.417000 1.0080 0 + 14182 WT1 4842 TIP3 OH2 OT -0.834000 15.9994 0 + 14183 WT1 4842 TIP3 H1 HT 0.417000 1.0080 0 + 14184 WT1 4842 TIP3 H2 HT 0.417000 1.0080 0 + 14185 WT1 4844 TIP3 OH2 OT -0.834000 15.9994 0 + 14186 WT1 4844 TIP3 H1 HT 0.417000 1.0080 0 + 14187 WT1 4844 TIP3 H2 HT 0.417000 1.0080 0 + 14188 WT1 4845 TIP3 OH2 OT -0.834000 15.9994 0 + 14189 WT1 4845 TIP3 H1 HT 0.417000 1.0080 0 + 14190 WT1 4845 TIP3 H2 HT 0.417000 1.0080 0 + 14191 WT1 4846 TIP3 OH2 OT -0.834000 15.9994 0 + 14192 WT1 4846 TIP3 H1 HT 0.417000 1.0080 0 + 14193 WT1 4846 TIP3 H2 HT 0.417000 1.0080 0 + 14194 WT1 4847 TIP3 OH2 OT -0.834000 15.9994 0 + 14195 WT1 4847 TIP3 H1 HT 0.417000 1.0080 0 + 14196 WT1 4847 TIP3 H2 HT 0.417000 1.0080 0 + 14197 WT1 4848 TIP3 OH2 OT -0.834000 15.9994 0 + 14198 WT1 4848 TIP3 H1 HT 0.417000 1.0080 0 + 14199 WT1 4848 TIP3 H2 HT 0.417000 1.0080 0 + 14200 WT1 4849 TIP3 OH2 OT -0.834000 15.9994 0 + 14201 WT1 4849 TIP3 H1 HT 0.417000 1.0080 0 + 14202 WT1 4849 TIP3 H2 HT 0.417000 1.0080 0 + 14203 WT1 4850 TIP3 OH2 OT -0.834000 15.9994 0 + 14204 WT1 4850 TIP3 H1 HT 0.417000 1.0080 0 + 14205 WT1 4850 TIP3 H2 HT 0.417000 1.0080 0 + 14206 WT1 4851 TIP3 OH2 OT -0.834000 15.9994 0 + 14207 WT1 4851 TIP3 H1 HT 0.417000 1.0080 0 + 14208 WT1 4851 TIP3 H2 HT 0.417000 1.0080 0 + 14209 WT1 4852 TIP3 OH2 OT -0.834000 15.9994 0 + 14210 WT1 4852 TIP3 H1 HT 0.417000 1.0080 0 + 14211 WT1 4852 TIP3 H2 HT 0.417000 1.0080 0 + 14212 WT1 4853 TIP3 OH2 OT -0.834000 15.9994 0 + 14213 WT1 4853 TIP3 H1 HT 0.417000 1.0080 0 + 14214 WT1 4853 TIP3 H2 HT 0.417000 1.0080 0 + 14215 WT1 4854 TIP3 OH2 OT -0.834000 15.9994 0 + 14216 WT1 4854 TIP3 H1 HT 0.417000 1.0080 0 + 14217 WT1 4854 TIP3 H2 HT 0.417000 1.0080 0 + 14218 WT1 4855 TIP3 OH2 OT -0.834000 15.9994 0 + 14219 WT1 4855 TIP3 H1 HT 0.417000 1.0080 0 + 14220 WT1 4855 TIP3 H2 HT 0.417000 1.0080 0 + 14221 WT1 4856 TIP3 OH2 OT -0.834000 15.9994 0 + 14222 WT1 4856 TIP3 H1 HT 0.417000 1.0080 0 + 14223 WT1 4856 TIP3 H2 HT 0.417000 1.0080 0 + 14224 WT1 4857 TIP3 OH2 OT -0.834000 15.9994 0 + 14225 WT1 4857 TIP3 H1 HT 0.417000 1.0080 0 + 14226 WT1 4857 TIP3 H2 HT 0.417000 1.0080 0 + 14227 WT1 4858 TIP3 OH2 OT -0.834000 15.9994 0 + 14228 WT1 4858 TIP3 H1 HT 0.417000 1.0080 0 + 14229 WT1 4858 TIP3 H2 HT 0.417000 1.0080 0 + 14230 WT1 4859 TIP3 OH2 OT -0.834000 15.9994 0 + 14231 WT1 4859 TIP3 H1 HT 0.417000 1.0080 0 + 14232 WT1 4859 TIP3 H2 HT 0.417000 1.0080 0 + 14233 WT1 4860 TIP3 OH2 OT -0.834000 15.9994 0 + 14234 WT1 4860 TIP3 H1 HT 0.417000 1.0080 0 + 14235 WT1 4860 TIP3 H2 HT 0.417000 1.0080 0 + 14236 WT1 4861 TIP3 OH2 OT -0.834000 15.9994 0 + 14237 WT1 4861 TIP3 H1 HT 0.417000 1.0080 0 + 14238 WT1 4861 TIP3 H2 HT 0.417000 1.0080 0 + 14239 WT1 4862 TIP3 OH2 OT -0.834000 15.9994 0 + 14240 WT1 4862 TIP3 H1 HT 0.417000 1.0080 0 + 14241 WT1 4862 TIP3 H2 HT 0.417000 1.0080 0 + 14242 WT1 4863 TIP3 OH2 OT -0.834000 15.9994 0 + 14243 WT1 4863 TIP3 H1 HT 0.417000 1.0080 0 + 14244 WT1 4863 TIP3 H2 HT 0.417000 1.0080 0 + 14245 WT1 4864 TIP3 OH2 OT -0.834000 15.9994 0 + 14246 WT1 4864 TIP3 H1 HT 0.417000 1.0080 0 + 14247 WT1 4864 TIP3 H2 HT 0.417000 1.0080 0 + 14248 WT1 4865 TIP3 OH2 OT -0.834000 15.9994 0 + 14249 WT1 4865 TIP3 H1 HT 0.417000 1.0080 0 + 14250 WT1 4865 TIP3 H2 HT 0.417000 1.0080 0 + 14251 WT1 4866 TIP3 OH2 OT -0.834000 15.9994 0 + 14252 WT1 4866 TIP3 H1 HT 0.417000 1.0080 0 + 14253 WT1 4866 TIP3 H2 HT 0.417000 1.0080 0 + 14254 WT1 4867 TIP3 OH2 OT -0.834000 15.9994 0 + 14255 WT1 4867 TIP3 H1 HT 0.417000 1.0080 0 + 14256 WT1 4867 TIP3 H2 HT 0.417000 1.0080 0 + 14257 WT1 4868 TIP3 OH2 OT -0.834000 15.9994 0 + 14258 WT1 4868 TIP3 H1 HT 0.417000 1.0080 0 + 14259 WT1 4868 TIP3 H2 HT 0.417000 1.0080 0 + 14260 WT1 4869 TIP3 OH2 OT -0.834000 15.9994 0 + 14261 WT1 4869 TIP3 H1 HT 0.417000 1.0080 0 + 14262 WT1 4869 TIP3 H2 HT 0.417000 1.0080 0 + 14263 WT1 4870 TIP3 OH2 OT -0.834000 15.9994 0 + 14264 WT1 4870 TIP3 H1 HT 0.417000 1.0080 0 + 14265 WT1 4870 TIP3 H2 HT 0.417000 1.0080 0 + 14266 WT1 4872 TIP3 OH2 OT -0.834000 15.9994 0 + 14267 WT1 4872 TIP3 H1 HT 0.417000 1.0080 0 + 14268 WT1 4872 TIP3 H2 HT 0.417000 1.0080 0 + 14269 WT1 4874 TIP3 OH2 OT -0.834000 15.9994 0 + 14270 WT1 4874 TIP3 H1 HT 0.417000 1.0080 0 + 14271 WT1 4874 TIP3 H2 HT 0.417000 1.0080 0 + 14272 WT1 4875 TIP3 OH2 OT -0.834000 15.9994 0 + 14273 WT1 4875 TIP3 H1 HT 0.417000 1.0080 0 + 14274 WT1 4875 TIP3 H2 HT 0.417000 1.0080 0 + 14275 WT1 4877 TIP3 OH2 OT -0.834000 15.9994 0 + 14276 WT1 4877 TIP3 H1 HT 0.417000 1.0080 0 + 14277 WT1 4877 TIP3 H2 HT 0.417000 1.0080 0 + 14278 WT1 4878 TIP3 OH2 OT -0.834000 15.9994 0 + 14279 WT1 4878 TIP3 H1 HT 0.417000 1.0080 0 + 14280 WT1 4878 TIP3 H2 HT 0.417000 1.0080 0 + 14281 WT1 4879 TIP3 OH2 OT -0.834000 15.9994 0 + 14282 WT1 4879 TIP3 H1 HT 0.417000 1.0080 0 + 14283 WT1 4879 TIP3 H2 HT 0.417000 1.0080 0 + 14284 WT1 4880 TIP3 OH2 OT -0.834000 15.9994 0 + 14285 WT1 4880 TIP3 H1 HT 0.417000 1.0080 0 + 14286 WT1 4880 TIP3 H2 HT 0.417000 1.0080 0 + 14287 WT1 4881 TIP3 OH2 OT -0.834000 15.9994 0 + 14288 WT1 4881 TIP3 H1 HT 0.417000 1.0080 0 + 14289 WT1 4881 TIP3 H2 HT 0.417000 1.0080 0 + 14290 WT1 4882 TIP3 OH2 OT -0.834000 15.9994 0 + 14291 WT1 4882 TIP3 H1 HT 0.417000 1.0080 0 + 14292 WT1 4882 TIP3 H2 HT 0.417000 1.0080 0 + 14293 WT1 4883 TIP3 OH2 OT -0.834000 15.9994 0 + 14294 WT1 4883 TIP3 H1 HT 0.417000 1.0080 0 + 14295 WT1 4883 TIP3 H2 HT 0.417000 1.0080 0 + 14296 WT1 4884 TIP3 OH2 OT -0.834000 15.9994 0 + 14297 WT1 4884 TIP3 H1 HT 0.417000 1.0080 0 + 14298 WT1 4884 TIP3 H2 HT 0.417000 1.0080 0 + 14299 WT1 4885 TIP3 OH2 OT -0.834000 15.9994 0 + 14300 WT1 4885 TIP3 H1 HT 0.417000 1.0080 0 + 14301 WT1 4885 TIP3 H2 HT 0.417000 1.0080 0 + 14302 WT1 4886 TIP3 OH2 OT -0.834000 15.9994 0 + 14303 WT1 4886 TIP3 H1 HT 0.417000 1.0080 0 + 14304 WT1 4886 TIP3 H2 HT 0.417000 1.0080 0 + 14305 WT1 4887 TIP3 OH2 OT -0.834000 15.9994 0 + 14306 WT1 4887 TIP3 H1 HT 0.417000 1.0080 0 + 14307 WT1 4887 TIP3 H2 HT 0.417000 1.0080 0 + 14308 WT1 4888 TIP3 OH2 OT -0.834000 15.9994 0 + 14309 WT1 4888 TIP3 H1 HT 0.417000 1.0080 0 + 14310 WT1 4888 TIP3 H2 HT 0.417000 1.0080 0 + 14311 WT1 4889 TIP3 OH2 OT -0.834000 15.9994 0 + 14312 WT1 4889 TIP3 H1 HT 0.417000 1.0080 0 + 14313 WT1 4889 TIP3 H2 HT 0.417000 1.0080 0 + 14314 WT1 4890 TIP3 OH2 OT -0.834000 15.9994 0 + 14315 WT1 4890 TIP3 H1 HT 0.417000 1.0080 0 + 14316 WT1 4890 TIP3 H2 HT 0.417000 1.0080 0 + 14317 WT1 4891 TIP3 OH2 OT -0.834000 15.9994 0 + 14318 WT1 4891 TIP3 H1 HT 0.417000 1.0080 0 + 14319 WT1 4891 TIP3 H2 HT 0.417000 1.0080 0 + 14320 WT1 4893 TIP3 OH2 OT -0.834000 15.9994 0 + 14321 WT1 4893 TIP3 H1 HT 0.417000 1.0080 0 + 14322 WT1 4893 TIP3 H2 HT 0.417000 1.0080 0 + 14323 WT1 4894 TIP3 OH2 OT -0.834000 15.9994 0 + 14324 WT1 4894 TIP3 H1 HT 0.417000 1.0080 0 + 14325 WT1 4894 TIP3 H2 HT 0.417000 1.0080 0 + 14326 WT1 4895 TIP3 OH2 OT -0.834000 15.9994 0 + 14327 WT1 4895 TIP3 H1 HT 0.417000 1.0080 0 + 14328 WT1 4895 TIP3 H2 HT 0.417000 1.0080 0 + 14329 WT1 4896 TIP3 OH2 OT -0.834000 15.9994 0 + 14330 WT1 4896 TIP3 H1 HT 0.417000 1.0080 0 + 14331 WT1 4896 TIP3 H2 HT 0.417000 1.0080 0 + 14332 WT1 4897 TIP3 OH2 OT -0.834000 15.9994 0 + 14333 WT1 4897 TIP3 H1 HT 0.417000 1.0080 0 + 14334 WT1 4897 TIP3 H2 HT 0.417000 1.0080 0 + 14335 WT1 4898 TIP3 OH2 OT -0.834000 15.9994 0 + 14336 WT1 4898 TIP3 H1 HT 0.417000 1.0080 0 + 14337 WT1 4898 TIP3 H2 HT 0.417000 1.0080 0 + 14338 WT1 4899 TIP3 OH2 OT -0.834000 15.9994 0 + 14339 WT1 4899 TIP3 H1 HT 0.417000 1.0080 0 + 14340 WT1 4899 TIP3 H2 HT 0.417000 1.0080 0 + 14341 WT1 4900 TIP3 OH2 OT -0.834000 15.9994 0 + 14342 WT1 4900 TIP3 H1 HT 0.417000 1.0080 0 + 14343 WT1 4900 TIP3 H2 HT 0.417000 1.0080 0 + 14344 WT1 4901 TIP3 OH2 OT -0.834000 15.9994 0 + 14345 WT1 4901 TIP3 H1 HT 0.417000 1.0080 0 + 14346 WT1 4901 TIP3 H2 HT 0.417000 1.0080 0 + 14347 WT1 4903 TIP3 OH2 OT -0.834000 15.9994 0 + 14348 WT1 4903 TIP3 H1 HT 0.417000 1.0080 0 + 14349 WT1 4903 TIP3 H2 HT 0.417000 1.0080 0 + 14350 WT1 4904 TIP3 OH2 OT -0.834000 15.9994 0 + 14351 WT1 4904 TIP3 H1 HT 0.417000 1.0080 0 + 14352 WT1 4904 TIP3 H2 HT 0.417000 1.0080 0 + 14353 WT1 4905 TIP3 OH2 OT -0.834000 15.9994 0 + 14354 WT1 4905 TIP3 H1 HT 0.417000 1.0080 0 + 14355 WT1 4905 TIP3 H2 HT 0.417000 1.0080 0 + 14356 WT1 4906 TIP3 OH2 OT -0.834000 15.9994 0 + 14357 WT1 4906 TIP3 H1 HT 0.417000 1.0080 0 + 14358 WT1 4906 TIP3 H2 HT 0.417000 1.0080 0 + 14359 WT1 4908 TIP3 OH2 OT -0.834000 15.9994 0 + 14360 WT1 4908 TIP3 H1 HT 0.417000 1.0080 0 + 14361 WT1 4908 TIP3 H2 HT 0.417000 1.0080 0 + 14362 WT1 4909 TIP3 OH2 OT -0.834000 15.9994 0 + 14363 WT1 4909 TIP3 H1 HT 0.417000 1.0080 0 + 14364 WT1 4909 TIP3 H2 HT 0.417000 1.0080 0 + 14365 WT1 4910 TIP3 OH2 OT -0.834000 15.9994 0 + 14366 WT1 4910 TIP3 H1 HT 0.417000 1.0080 0 + 14367 WT1 4910 TIP3 H2 HT 0.417000 1.0080 0 + 14368 WT1 4911 TIP3 OH2 OT -0.834000 15.9994 0 + 14369 WT1 4911 TIP3 H1 HT 0.417000 1.0080 0 + 14370 WT1 4911 TIP3 H2 HT 0.417000 1.0080 0 + 14371 WT1 4912 TIP3 OH2 OT -0.834000 15.9994 0 + 14372 WT1 4912 TIP3 H1 HT 0.417000 1.0080 0 + 14373 WT1 4912 TIP3 H2 HT 0.417000 1.0080 0 + 14374 WT1 4913 TIP3 OH2 OT -0.834000 15.9994 0 + 14375 WT1 4913 TIP3 H1 HT 0.417000 1.0080 0 + 14376 WT1 4913 TIP3 H2 HT 0.417000 1.0080 0 + 14377 WT1 4914 TIP3 OH2 OT -0.834000 15.9994 0 + 14378 WT1 4914 TIP3 H1 HT 0.417000 1.0080 0 + 14379 WT1 4914 TIP3 H2 HT 0.417000 1.0080 0 + 14380 WT1 4915 TIP3 OH2 OT -0.834000 15.9994 0 + 14381 WT1 4915 TIP3 H1 HT 0.417000 1.0080 0 + 14382 WT1 4915 TIP3 H2 HT 0.417000 1.0080 0 + 14383 WT1 4916 TIP3 OH2 OT -0.834000 15.9994 0 + 14384 WT1 4916 TIP3 H1 HT 0.417000 1.0080 0 + 14385 WT1 4916 TIP3 H2 HT 0.417000 1.0080 0 + 14386 WT1 4917 TIP3 OH2 OT -0.834000 15.9994 0 + 14387 WT1 4917 TIP3 H1 HT 0.417000 1.0080 0 + 14388 WT1 4917 TIP3 H2 HT 0.417000 1.0080 0 + 14389 WT1 4918 TIP3 OH2 OT -0.834000 15.9994 0 + 14390 WT1 4918 TIP3 H1 HT 0.417000 1.0080 0 + 14391 WT1 4918 TIP3 H2 HT 0.417000 1.0080 0 + 14392 WT1 4919 TIP3 OH2 OT -0.834000 15.9994 0 + 14393 WT1 4919 TIP3 H1 HT 0.417000 1.0080 0 + 14394 WT1 4919 TIP3 H2 HT 0.417000 1.0080 0 + 14395 WT1 4921 TIP3 OH2 OT -0.834000 15.9994 0 + 14396 WT1 4921 TIP3 H1 HT 0.417000 1.0080 0 + 14397 WT1 4921 TIP3 H2 HT 0.417000 1.0080 0 + 14398 WT1 4922 TIP3 OH2 OT -0.834000 15.9994 0 + 14399 WT1 4922 TIP3 H1 HT 0.417000 1.0080 0 + 14400 WT1 4922 TIP3 H2 HT 0.417000 1.0080 0 + 14401 WT1 4923 TIP3 OH2 OT -0.834000 15.9994 0 + 14402 WT1 4923 TIP3 H1 HT 0.417000 1.0080 0 + 14403 WT1 4923 TIP3 H2 HT 0.417000 1.0080 0 + 14404 WT1 4924 TIP3 OH2 OT -0.834000 15.9994 0 + 14405 WT1 4924 TIP3 H1 HT 0.417000 1.0080 0 + 14406 WT1 4924 TIP3 H2 HT 0.417000 1.0080 0 + 14407 WT1 4925 TIP3 OH2 OT -0.834000 15.9994 0 + 14408 WT1 4925 TIP3 H1 HT 0.417000 1.0080 0 + 14409 WT1 4925 TIP3 H2 HT 0.417000 1.0080 0 + 14410 WT1 4926 TIP3 OH2 OT -0.834000 15.9994 0 + 14411 WT1 4926 TIP3 H1 HT 0.417000 1.0080 0 + 14412 WT1 4926 TIP3 H2 HT 0.417000 1.0080 0 + 14413 WT1 4927 TIP3 OH2 OT -0.834000 15.9994 0 + 14414 WT1 4927 TIP3 H1 HT 0.417000 1.0080 0 + 14415 WT1 4927 TIP3 H2 HT 0.417000 1.0080 0 + 14416 WT1 4928 TIP3 OH2 OT -0.834000 15.9994 0 + 14417 WT1 4928 TIP3 H1 HT 0.417000 1.0080 0 + 14418 WT1 4928 TIP3 H2 HT 0.417000 1.0080 0 + 14419 WT1 4930 TIP3 OH2 OT -0.834000 15.9994 0 + 14420 WT1 4930 TIP3 H1 HT 0.417000 1.0080 0 + 14421 WT1 4930 TIP3 H2 HT 0.417000 1.0080 0 + 14422 WT1 4931 TIP3 OH2 OT -0.834000 15.9994 0 + 14423 WT1 4931 TIP3 H1 HT 0.417000 1.0080 0 + 14424 WT1 4931 TIP3 H2 HT 0.417000 1.0080 0 + 14425 WT1 4932 TIP3 OH2 OT -0.834000 15.9994 0 + 14426 WT1 4932 TIP3 H1 HT 0.417000 1.0080 0 + 14427 WT1 4932 TIP3 H2 HT 0.417000 1.0080 0 + 14428 WT1 4933 TIP3 OH2 OT -0.834000 15.9994 0 + 14429 WT1 4933 TIP3 H1 HT 0.417000 1.0080 0 + 14430 WT1 4933 TIP3 H2 HT 0.417000 1.0080 0 + 14431 WT1 4934 TIP3 OH2 OT -0.834000 15.9994 0 + 14432 WT1 4934 TIP3 H1 HT 0.417000 1.0080 0 + 14433 WT1 4934 TIP3 H2 HT 0.417000 1.0080 0 + 14434 WT1 4935 TIP3 OH2 OT -0.834000 15.9994 0 + 14435 WT1 4935 TIP3 H1 HT 0.417000 1.0080 0 + 14436 WT1 4935 TIP3 H2 HT 0.417000 1.0080 0 + 14437 WT1 4936 TIP3 OH2 OT -0.834000 15.9994 0 + 14438 WT1 4936 TIP3 H1 HT 0.417000 1.0080 0 + 14439 WT1 4936 TIP3 H2 HT 0.417000 1.0080 0 + 14440 WT1 4937 TIP3 OH2 OT -0.834000 15.9994 0 + 14441 WT1 4937 TIP3 H1 HT 0.417000 1.0080 0 + 14442 WT1 4937 TIP3 H2 HT 0.417000 1.0080 0 + 14443 WT1 4938 TIP3 OH2 OT -0.834000 15.9994 0 + 14444 WT1 4938 TIP3 H1 HT 0.417000 1.0080 0 + 14445 WT1 4938 TIP3 H2 HT 0.417000 1.0080 0 + 14446 WT1 4939 TIP3 OH2 OT -0.834000 15.9994 0 + 14447 WT1 4939 TIP3 H1 HT 0.417000 1.0080 0 + 14448 WT1 4939 TIP3 H2 HT 0.417000 1.0080 0 + 14449 WT1 4940 TIP3 OH2 OT -0.834000 15.9994 0 + 14450 WT1 4940 TIP3 H1 HT 0.417000 1.0080 0 + 14451 WT1 4940 TIP3 H2 HT 0.417000 1.0080 0 + 14452 WT1 4941 TIP3 OH2 OT -0.834000 15.9994 0 + 14453 WT1 4941 TIP3 H1 HT 0.417000 1.0080 0 + 14454 WT1 4941 TIP3 H2 HT 0.417000 1.0080 0 + 14455 WT1 4942 TIP3 OH2 OT -0.834000 15.9994 0 + 14456 WT1 4942 TIP3 H1 HT 0.417000 1.0080 0 + 14457 WT1 4942 TIP3 H2 HT 0.417000 1.0080 0 + 14458 WT1 4943 TIP3 OH2 OT -0.834000 15.9994 0 + 14459 WT1 4943 TIP3 H1 HT 0.417000 1.0080 0 + 14460 WT1 4943 TIP3 H2 HT 0.417000 1.0080 0 + 14461 WT1 4944 TIP3 OH2 OT -0.834000 15.9994 0 + 14462 WT1 4944 TIP3 H1 HT 0.417000 1.0080 0 + 14463 WT1 4944 TIP3 H2 HT 0.417000 1.0080 0 + 14464 WT1 4947 TIP3 OH2 OT -0.834000 15.9994 0 + 14465 WT1 4947 TIP3 H1 HT 0.417000 1.0080 0 + 14466 WT1 4947 TIP3 H2 HT 0.417000 1.0080 0 + 14467 WT1 4948 TIP3 OH2 OT -0.834000 15.9994 0 + 14468 WT1 4948 TIP3 H1 HT 0.417000 1.0080 0 + 14469 WT1 4948 TIP3 H2 HT 0.417000 1.0080 0 + 14470 WT1 4949 TIP3 OH2 OT -0.834000 15.9994 0 + 14471 WT1 4949 TIP3 H1 HT 0.417000 1.0080 0 + 14472 WT1 4949 TIP3 H2 HT 0.417000 1.0080 0 + 14473 WT1 4950 TIP3 OH2 OT -0.834000 15.9994 0 + 14474 WT1 4950 TIP3 H1 HT 0.417000 1.0080 0 + 14475 WT1 4950 TIP3 H2 HT 0.417000 1.0080 0 + 14476 WT1 4951 TIP3 OH2 OT -0.834000 15.9994 0 + 14477 WT1 4951 TIP3 H1 HT 0.417000 1.0080 0 + 14478 WT1 4951 TIP3 H2 HT 0.417000 1.0080 0 + 14479 WT1 4952 TIP3 OH2 OT -0.834000 15.9994 0 + 14480 WT1 4952 TIP3 H1 HT 0.417000 1.0080 0 + 14481 WT1 4952 TIP3 H2 HT 0.417000 1.0080 0 + 14482 WT1 4953 TIP3 OH2 OT -0.834000 15.9994 0 + 14483 WT1 4953 TIP3 H1 HT 0.417000 1.0080 0 + 14484 WT1 4953 TIP3 H2 HT 0.417000 1.0080 0 + 14485 WT1 4954 TIP3 OH2 OT -0.834000 15.9994 0 + 14486 WT1 4954 TIP3 H1 HT 0.417000 1.0080 0 + 14487 WT1 4954 TIP3 H2 HT 0.417000 1.0080 0 + 14488 WT1 4955 TIP3 OH2 OT -0.834000 15.9994 0 + 14489 WT1 4955 TIP3 H1 HT 0.417000 1.0080 0 + 14490 WT1 4955 TIP3 H2 HT 0.417000 1.0080 0 + 14491 WT1 4956 TIP3 OH2 OT -0.834000 15.9994 0 + 14492 WT1 4956 TIP3 H1 HT 0.417000 1.0080 0 + 14493 WT1 4956 TIP3 H2 HT 0.417000 1.0080 0 + 14494 WT1 4957 TIP3 OH2 OT -0.834000 15.9994 0 + 14495 WT1 4957 TIP3 H1 HT 0.417000 1.0080 0 + 14496 WT1 4957 TIP3 H2 HT 0.417000 1.0080 0 + 14497 WT1 4958 TIP3 OH2 OT -0.834000 15.9994 0 + 14498 WT1 4958 TIP3 H1 HT 0.417000 1.0080 0 + 14499 WT1 4958 TIP3 H2 HT 0.417000 1.0080 0 + 14500 WT1 4959 TIP3 OH2 OT -0.834000 15.9994 0 + 14501 WT1 4959 TIP3 H1 HT 0.417000 1.0080 0 + 14502 WT1 4959 TIP3 H2 HT 0.417000 1.0080 0 + 14503 WT1 4960 TIP3 OH2 OT -0.834000 15.9994 0 + 14504 WT1 4960 TIP3 H1 HT 0.417000 1.0080 0 + 14505 WT1 4960 TIP3 H2 HT 0.417000 1.0080 0 + 14506 WT1 4961 TIP3 OH2 OT -0.834000 15.9994 0 + 14507 WT1 4961 TIP3 H1 HT 0.417000 1.0080 0 + 14508 WT1 4961 TIP3 H2 HT 0.417000 1.0080 0 + 14509 WT1 4962 TIP3 OH2 OT -0.834000 15.9994 0 + 14510 WT1 4962 TIP3 H1 HT 0.417000 1.0080 0 + 14511 WT1 4962 TIP3 H2 HT 0.417000 1.0080 0 + 14512 WT1 4963 TIP3 OH2 OT -0.834000 15.9994 0 + 14513 WT1 4963 TIP3 H1 HT 0.417000 1.0080 0 + 14514 WT1 4963 TIP3 H2 HT 0.417000 1.0080 0 + 14515 WT1 4964 TIP3 OH2 OT -0.834000 15.9994 0 + 14516 WT1 4964 TIP3 H1 HT 0.417000 1.0080 0 + 14517 WT1 4964 TIP3 H2 HT 0.417000 1.0080 0 + 14518 WT1 4965 TIP3 OH2 OT -0.834000 15.9994 0 + 14519 WT1 4965 TIP3 H1 HT 0.417000 1.0080 0 + 14520 WT1 4965 TIP3 H2 HT 0.417000 1.0080 0 + 14521 WT1 4966 TIP3 OH2 OT -0.834000 15.9994 0 + 14522 WT1 4966 TIP3 H1 HT 0.417000 1.0080 0 + 14523 WT1 4966 TIP3 H2 HT 0.417000 1.0080 0 + 14524 WT1 4967 TIP3 OH2 OT -0.834000 15.9994 0 + 14525 WT1 4967 TIP3 H1 HT 0.417000 1.0080 0 + 14526 WT1 4967 TIP3 H2 HT 0.417000 1.0080 0 + 14527 WT1 4968 TIP3 OH2 OT -0.834000 15.9994 0 + 14528 WT1 4968 TIP3 H1 HT 0.417000 1.0080 0 + 14529 WT1 4968 TIP3 H2 HT 0.417000 1.0080 0 + 14530 WT1 4969 TIP3 OH2 OT -0.834000 15.9994 0 + 14531 WT1 4969 TIP3 H1 HT 0.417000 1.0080 0 + 14532 WT1 4969 TIP3 H2 HT 0.417000 1.0080 0 + 14533 WT1 4970 TIP3 OH2 OT -0.834000 15.9994 0 + 14534 WT1 4970 TIP3 H1 HT 0.417000 1.0080 0 + 14535 WT1 4970 TIP3 H2 HT 0.417000 1.0080 0 + 14536 WT1 4971 TIP3 OH2 OT -0.834000 15.9994 0 + 14537 WT1 4971 TIP3 H1 HT 0.417000 1.0080 0 + 14538 WT1 4971 TIP3 H2 HT 0.417000 1.0080 0 + 14539 WT1 4972 TIP3 OH2 OT -0.834000 15.9994 0 + 14540 WT1 4972 TIP3 H1 HT 0.417000 1.0080 0 + 14541 WT1 4972 TIP3 H2 HT 0.417000 1.0080 0 + 14542 WT1 4973 TIP3 OH2 OT -0.834000 15.9994 0 + 14543 WT1 4973 TIP3 H1 HT 0.417000 1.0080 0 + 14544 WT1 4973 TIP3 H2 HT 0.417000 1.0080 0 + 14545 WT1 4974 TIP3 OH2 OT -0.834000 15.9994 0 + 14546 WT1 4974 TIP3 H1 HT 0.417000 1.0080 0 + 14547 WT1 4974 TIP3 H2 HT 0.417000 1.0080 0 + 14548 WT1 4975 TIP3 OH2 OT -0.834000 15.9994 0 + 14549 WT1 4975 TIP3 H1 HT 0.417000 1.0080 0 + 14550 WT1 4975 TIP3 H2 HT 0.417000 1.0080 0 + 14551 WT1 4976 TIP3 OH2 OT -0.834000 15.9994 0 + 14552 WT1 4976 TIP3 H1 HT 0.417000 1.0080 0 + 14553 WT1 4976 TIP3 H2 HT 0.417000 1.0080 0 + 14554 WT1 4977 TIP3 OH2 OT -0.834000 15.9994 0 + 14555 WT1 4977 TIP3 H1 HT 0.417000 1.0080 0 + 14556 WT1 4977 TIP3 H2 HT 0.417000 1.0080 0 + 14557 WT1 4978 TIP3 OH2 OT -0.834000 15.9994 0 + 14558 WT1 4978 TIP3 H1 HT 0.417000 1.0080 0 + 14559 WT1 4978 TIP3 H2 HT 0.417000 1.0080 0 + 14560 WT1 4980 TIP3 OH2 OT -0.834000 15.9994 0 + 14561 WT1 4980 TIP3 H1 HT 0.417000 1.0080 0 + 14562 WT1 4980 TIP3 H2 HT 0.417000 1.0080 0 + 14563 WT1 4981 TIP3 OH2 OT -0.834000 15.9994 0 + 14564 WT1 4981 TIP3 H1 HT 0.417000 1.0080 0 + 14565 WT1 4981 TIP3 H2 HT 0.417000 1.0080 0 + 14566 WT1 4982 TIP3 OH2 OT -0.834000 15.9994 0 + 14567 WT1 4982 TIP3 H1 HT 0.417000 1.0080 0 + 14568 WT1 4982 TIP3 H2 HT 0.417000 1.0080 0 + 14569 WT1 4983 TIP3 OH2 OT -0.834000 15.9994 0 + 14570 WT1 4983 TIP3 H1 HT 0.417000 1.0080 0 + 14571 WT1 4983 TIP3 H2 HT 0.417000 1.0080 0 + 14572 WT1 4984 TIP3 OH2 OT -0.834000 15.9994 0 + 14573 WT1 4984 TIP3 H1 HT 0.417000 1.0080 0 + 14574 WT1 4984 TIP3 H2 HT 0.417000 1.0080 0 + 14575 WT1 4985 TIP3 OH2 OT -0.834000 15.9994 0 + 14576 WT1 4985 TIP3 H1 HT 0.417000 1.0080 0 + 14577 WT1 4985 TIP3 H2 HT 0.417000 1.0080 0 + 14578 WT1 4986 TIP3 OH2 OT -0.834000 15.9994 0 + 14579 WT1 4986 TIP3 H1 HT 0.417000 1.0080 0 + 14580 WT1 4986 TIP3 H2 HT 0.417000 1.0080 0 + 14581 WT1 4988 TIP3 OH2 OT -0.834000 15.9994 0 + 14582 WT1 4988 TIP3 H1 HT 0.417000 1.0080 0 + 14583 WT1 4988 TIP3 H2 HT 0.417000 1.0080 0 + 14584 WT1 4989 TIP3 OH2 OT -0.834000 15.9994 0 + 14585 WT1 4989 TIP3 H1 HT 0.417000 1.0080 0 + 14586 WT1 4989 TIP3 H2 HT 0.417000 1.0080 0 + 14587 WT1 4990 TIP3 OH2 OT -0.834000 15.9994 0 + 14588 WT1 4990 TIP3 H1 HT 0.417000 1.0080 0 + 14589 WT1 4990 TIP3 H2 HT 0.417000 1.0080 0 + 14590 WT1 4991 TIP3 OH2 OT -0.834000 15.9994 0 + 14591 WT1 4991 TIP3 H1 HT 0.417000 1.0080 0 + 14592 WT1 4991 TIP3 H2 HT 0.417000 1.0080 0 + 14593 WT1 4992 TIP3 OH2 OT -0.834000 15.9994 0 + 14594 WT1 4992 TIP3 H1 HT 0.417000 1.0080 0 + 14595 WT1 4992 TIP3 H2 HT 0.417000 1.0080 0 + 14596 WT1 4993 TIP3 OH2 OT -0.834000 15.9994 0 + 14597 WT1 4993 TIP3 H1 HT 0.417000 1.0080 0 + 14598 WT1 4993 TIP3 H2 HT 0.417000 1.0080 0 + 14599 WT1 4994 TIP3 OH2 OT -0.834000 15.9994 0 + 14600 WT1 4994 TIP3 H1 HT 0.417000 1.0080 0 + 14601 WT1 4994 TIP3 H2 HT 0.417000 1.0080 0 + 14602 WT1 4995 TIP3 OH2 OT -0.834000 15.9994 0 + 14603 WT1 4995 TIP3 H1 HT 0.417000 1.0080 0 + 14604 WT1 4995 TIP3 H2 HT 0.417000 1.0080 0 + 14605 WT1 4996 TIP3 OH2 OT -0.834000 15.9994 0 + 14606 WT1 4996 TIP3 H1 HT 0.417000 1.0080 0 + 14607 WT1 4996 TIP3 H2 HT 0.417000 1.0080 0 + 14608 WT1 4997 TIP3 OH2 OT -0.834000 15.9994 0 + 14609 WT1 4997 TIP3 H1 HT 0.417000 1.0080 0 + 14610 WT1 4997 TIP3 H2 HT 0.417000 1.0080 0 + 14611 WT1 4998 TIP3 OH2 OT -0.834000 15.9994 0 + 14612 WT1 4998 TIP3 H1 HT 0.417000 1.0080 0 + 14613 WT1 4998 TIP3 H2 HT 0.417000 1.0080 0 + 14614 WT1 5000 TIP3 OH2 OT -0.834000 15.9994 0 + 14615 WT1 5000 TIP3 H1 HT 0.417000 1.0080 0 + 14616 WT1 5000 TIP3 H2 HT 0.417000 1.0080 0 + 14617 WT1 5001 TIP3 OH2 OT -0.834000 15.9994 0 + 14618 WT1 5001 TIP3 H1 HT 0.417000 1.0080 0 + 14619 WT1 5001 TIP3 H2 HT 0.417000 1.0080 0 + 14620 WT1 5002 TIP3 OH2 OT -0.834000 15.9994 0 + 14621 WT1 5002 TIP3 H1 HT 0.417000 1.0080 0 + 14622 WT1 5002 TIP3 H2 HT 0.417000 1.0080 0 + 14623 WT1 5004 TIP3 OH2 OT -0.834000 15.9994 0 + 14624 WT1 5004 TIP3 H1 HT 0.417000 1.0080 0 + 14625 WT1 5004 TIP3 H2 HT 0.417000 1.0080 0 + 14626 WT1 5005 TIP3 OH2 OT -0.834000 15.9994 0 + 14627 WT1 5005 TIP3 H1 HT 0.417000 1.0080 0 + 14628 WT1 5005 TIP3 H2 HT 0.417000 1.0080 0 + 14629 WT1 5007 TIP3 OH2 OT -0.834000 15.9994 0 + 14630 WT1 5007 TIP3 H1 HT 0.417000 1.0080 0 + 14631 WT1 5007 TIP3 H2 HT 0.417000 1.0080 0 + 14632 WT1 5008 TIP3 OH2 OT -0.834000 15.9994 0 + 14633 WT1 5008 TIP3 H1 HT 0.417000 1.0080 0 + 14634 WT1 5008 TIP3 H2 HT 0.417000 1.0080 0 + 14635 WT1 5009 TIP3 OH2 OT -0.834000 15.9994 0 + 14636 WT1 5009 TIP3 H1 HT 0.417000 1.0080 0 + 14637 WT1 5009 TIP3 H2 HT 0.417000 1.0080 0 + 14638 WT1 5010 TIP3 OH2 OT -0.834000 15.9994 0 + 14639 WT1 5010 TIP3 H1 HT 0.417000 1.0080 0 + 14640 WT1 5010 TIP3 H2 HT 0.417000 1.0080 0 + 14641 WT1 5011 TIP3 OH2 OT -0.834000 15.9994 0 + 14642 WT1 5011 TIP3 H1 HT 0.417000 1.0080 0 + 14643 WT1 5011 TIP3 H2 HT 0.417000 1.0080 0 + 14644 WT1 5013 TIP3 OH2 OT -0.834000 15.9994 0 + 14645 WT1 5013 TIP3 H1 HT 0.417000 1.0080 0 + 14646 WT1 5013 TIP3 H2 HT 0.417000 1.0080 0 + 14647 WT1 5014 TIP3 OH2 OT -0.834000 15.9994 0 + 14648 WT1 5014 TIP3 H1 HT 0.417000 1.0080 0 + 14649 WT1 5014 TIP3 H2 HT 0.417000 1.0080 0 + 14650 WT1 5015 TIP3 OH2 OT -0.834000 15.9994 0 + 14651 WT1 5015 TIP3 H1 HT 0.417000 1.0080 0 + 14652 WT1 5015 TIP3 H2 HT 0.417000 1.0080 0 + 14653 WT1 5016 TIP3 OH2 OT -0.834000 15.9994 0 + 14654 WT1 5016 TIP3 H1 HT 0.417000 1.0080 0 + 14655 WT1 5016 TIP3 H2 HT 0.417000 1.0080 0 + 14656 WT1 5017 TIP3 OH2 OT -0.834000 15.9994 0 + 14657 WT1 5017 TIP3 H1 HT 0.417000 1.0080 0 + 14658 WT1 5017 TIP3 H2 HT 0.417000 1.0080 0 + 14659 WT1 5018 TIP3 OH2 OT -0.834000 15.9994 0 + 14660 WT1 5018 TIP3 H1 HT 0.417000 1.0080 0 + 14661 WT1 5018 TIP3 H2 HT 0.417000 1.0080 0 + 14662 WT1 5019 TIP3 OH2 OT -0.834000 15.9994 0 + 14663 WT1 5019 TIP3 H1 HT 0.417000 1.0080 0 + 14664 WT1 5019 TIP3 H2 HT 0.417000 1.0080 0 + 14665 WT1 5020 TIP3 OH2 OT -0.834000 15.9994 0 + 14666 WT1 5020 TIP3 H1 HT 0.417000 1.0080 0 + 14667 WT1 5020 TIP3 H2 HT 0.417000 1.0080 0 + 14668 WT1 5021 TIP3 OH2 OT -0.834000 15.9994 0 + 14669 WT1 5021 TIP3 H1 HT 0.417000 1.0080 0 + 14670 WT1 5021 TIP3 H2 HT 0.417000 1.0080 0 + 14671 WT1 5022 TIP3 OH2 OT -0.834000 15.9994 0 + 14672 WT1 5022 TIP3 H1 HT 0.417000 1.0080 0 + 14673 WT1 5022 TIP3 H2 HT 0.417000 1.0080 0 + 14674 WT1 5023 TIP3 OH2 OT -0.834000 15.9994 0 + 14675 WT1 5023 TIP3 H1 HT 0.417000 1.0080 0 + 14676 WT1 5023 TIP3 H2 HT 0.417000 1.0080 0 + 14677 WT1 5031 TIP3 OH2 OT -0.834000 15.9994 0 + 14678 WT1 5031 TIP3 H1 HT 0.417000 1.0080 0 + 14679 WT1 5031 TIP3 H2 HT 0.417000 1.0080 0 + 14680 WT1 5032 TIP3 OH2 OT -0.834000 15.9994 0 + 14681 WT1 5032 TIP3 H1 HT 0.417000 1.0080 0 + 14682 WT1 5032 TIP3 H2 HT 0.417000 1.0080 0 + 14683 WT1 5033 TIP3 OH2 OT -0.834000 15.9994 0 + 14684 WT1 5033 TIP3 H1 HT 0.417000 1.0080 0 + 14685 WT1 5033 TIP3 H2 HT 0.417000 1.0080 0 + 14686 WT1 5034 TIP3 OH2 OT -0.834000 15.9994 0 + 14687 WT1 5034 TIP3 H1 HT 0.417000 1.0080 0 + 14688 WT1 5034 TIP3 H2 HT 0.417000 1.0080 0 + 14689 WT1 5035 TIP3 OH2 OT -0.834000 15.9994 0 + 14690 WT1 5035 TIP3 H1 HT 0.417000 1.0080 0 + 14691 WT1 5035 TIP3 H2 HT 0.417000 1.0080 0 + 14692 WT1 5036 TIP3 OH2 OT -0.834000 15.9994 0 + 14693 WT1 5036 TIP3 H1 HT 0.417000 1.0080 0 + 14694 WT1 5036 TIP3 H2 HT 0.417000 1.0080 0 + 14695 WT1 5037 TIP3 OH2 OT -0.834000 15.9994 0 + 14696 WT1 5037 TIP3 H1 HT 0.417000 1.0080 0 + 14697 WT1 5037 TIP3 H2 HT 0.417000 1.0080 0 + 14698 WT1 5038 TIP3 OH2 OT -0.834000 15.9994 0 + 14699 WT1 5038 TIP3 H1 HT 0.417000 1.0080 0 + 14700 WT1 5038 TIP3 H2 HT 0.417000 1.0080 0 + 14701 WT1 5039 TIP3 OH2 OT -0.834000 15.9994 0 + 14702 WT1 5039 TIP3 H1 HT 0.417000 1.0080 0 + 14703 WT1 5039 TIP3 H2 HT 0.417000 1.0080 0 + 14704 WT1 5040 TIP3 OH2 OT -0.834000 15.9994 0 + 14705 WT1 5040 TIP3 H1 HT 0.417000 1.0080 0 + 14706 WT1 5040 TIP3 H2 HT 0.417000 1.0080 0 + 14707 WT1 5041 TIP3 OH2 OT -0.834000 15.9994 0 + 14708 WT1 5041 TIP3 H1 HT 0.417000 1.0080 0 + 14709 WT1 5041 TIP3 H2 HT 0.417000 1.0080 0 + 14710 WT1 5043 TIP3 OH2 OT -0.834000 15.9994 0 + 14711 WT1 5043 TIP3 H1 HT 0.417000 1.0080 0 + 14712 WT1 5043 TIP3 H2 HT 0.417000 1.0080 0 + 14713 WT1 5044 TIP3 OH2 OT -0.834000 15.9994 0 + 14714 WT1 5044 TIP3 H1 HT 0.417000 1.0080 0 + 14715 WT1 5044 TIP3 H2 HT 0.417000 1.0080 0 + 14716 WT1 5045 TIP3 OH2 OT -0.834000 15.9994 0 + 14717 WT1 5045 TIP3 H1 HT 0.417000 1.0080 0 + 14718 WT1 5045 TIP3 H2 HT 0.417000 1.0080 0 + 14719 WT1 5047 TIP3 OH2 OT -0.834000 15.9994 0 + 14720 WT1 5047 TIP3 H1 HT 0.417000 1.0080 0 + 14721 WT1 5047 TIP3 H2 HT 0.417000 1.0080 0 + 14722 WT1 5051 TIP3 OH2 OT -0.834000 15.9994 0 + 14723 WT1 5051 TIP3 H1 HT 0.417000 1.0080 0 + 14724 WT1 5051 TIP3 H2 HT 0.417000 1.0080 0 + 14725 WT1 5052 TIP3 OH2 OT -0.834000 15.9994 0 + 14726 WT1 5052 TIP3 H1 HT 0.417000 1.0080 0 + 14727 WT1 5052 TIP3 H2 HT 0.417000 1.0080 0 + 14728 WT1 5054 TIP3 OH2 OT -0.834000 15.9994 0 + 14729 WT1 5054 TIP3 H1 HT 0.417000 1.0080 0 + 14730 WT1 5054 TIP3 H2 HT 0.417000 1.0080 0 + 14731 WT1 5056 TIP3 OH2 OT -0.834000 15.9994 0 + 14732 WT1 5056 TIP3 H1 HT 0.417000 1.0080 0 + 14733 WT1 5056 TIP3 H2 HT 0.417000 1.0080 0 + 14734 WT1 5057 TIP3 OH2 OT -0.834000 15.9994 0 + 14735 WT1 5057 TIP3 H1 HT 0.417000 1.0080 0 + 14736 WT1 5057 TIP3 H2 HT 0.417000 1.0080 0 + 14737 WT1 5058 TIP3 OH2 OT -0.834000 15.9994 0 + 14738 WT1 5058 TIP3 H1 HT 0.417000 1.0080 0 + 14739 WT1 5058 TIP3 H2 HT 0.417000 1.0080 0 + 14740 WT1 5059 TIP3 OH2 OT -0.834000 15.9994 0 + 14741 WT1 5059 TIP3 H1 HT 0.417000 1.0080 0 + 14742 WT1 5059 TIP3 H2 HT 0.417000 1.0080 0 + 14743 WT1 5060 TIP3 OH2 OT -0.834000 15.9994 0 + 14744 WT1 5060 TIP3 H1 HT 0.417000 1.0080 0 + 14745 WT1 5060 TIP3 H2 HT 0.417000 1.0080 0 + 14746 WT1 5061 TIP3 OH2 OT -0.834000 15.9994 0 + 14747 WT1 5061 TIP3 H1 HT 0.417000 1.0080 0 + 14748 WT1 5061 TIP3 H2 HT 0.417000 1.0080 0 + 14749 WT1 5062 TIP3 OH2 OT -0.834000 15.9994 0 + 14750 WT1 5062 TIP3 H1 HT 0.417000 1.0080 0 + 14751 WT1 5062 TIP3 H2 HT 0.417000 1.0080 0 + 14752 WT1 5063 TIP3 OH2 OT -0.834000 15.9994 0 + 14753 WT1 5063 TIP3 H1 HT 0.417000 1.0080 0 + 14754 WT1 5063 TIP3 H2 HT 0.417000 1.0080 0 + 14755 WT1 5064 TIP3 OH2 OT -0.834000 15.9994 0 + 14756 WT1 5064 TIP3 H1 HT 0.417000 1.0080 0 + 14757 WT1 5064 TIP3 H2 HT 0.417000 1.0080 0 + 14758 WT1 5066 TIP3 OH2 OT -0.834000 15.9994 0 + 14759 WT1 5066 TIP3 H1 HT 0.417000 1.0080 0 + 14760 WT1 5066 TIP3 H2 HT 0.417000 1.0080 0 + 14761 WT1 5067 TIP3 OH2 OT -0.834000 15.9994 0 + 14762 WT1 5067 TIP3 H1 HT 0.417000 1.0080 0 + 14763 WT1 5067 TIP3 H2 HT 0.417000 1.0080 0 + 14764 WT1 5068 TIP3 OH2 OT -0.834000 15.9994 0 + 14765 WT1 5068 TIP3 H1 HT 0.417000 1.0080 0 + 14766 WT1 5068 TIP3 H2 HT 0.417000 1.0080 0 + 14767 WT1 5069 TIP3 OH2 OT -0.834000 15.9994 0 + 14768 WT1 5069 TIP3 H1 HT 0.417000 1.0080 0 + 14769 WT1 5069 TIP3 H2 HT 0.417000 1.0080 0 + 14770 WT1 5070 TIP3 OH2 OT -0.834000 15.9994 0 + 14771 WT1 5070 TIP3 H1 HT 0.417000 1.0080 0 + 14772 WT1 5070 TIP3 H2 HT 0.417000 1.0080 0 + 14773 WT1 5071 TIP3 OH2 OT -0.834000 15.9994 0 + 14774 WT1 5071 TIP3 H1 HT 0.417000 1.0080 0 + 14775 WT1 5071 TIP3 H2 HT 0.417000 1.0080 0 + 14776 WT1 5072 TIP3 OH2 OT -0.834000 15.9994 0 + 14777 WT1 5072 TIP3 H1 HT 0.417000 1.0080 0 + 14778 WT1 5072 TIP3 H2 HT 0.417000 1.0080 0 + 14779 WT1 5074 TIP3 OH2 OT -0.834000 15.9994 0 + 14780 WT1 5074 TIP3 H1 HT 0.417000 1.0080 0 + 14781 WT1 5074 TIP3 H2 HT 0.417000 1.0080 0 + 14782 WT1 5076 TIP3 OH2 OT -0.834000 15.9994 0 + 14783 WT1 5076 TIP3 H1 HT 0.417000 1.0080 0 + 14784 WT1 5076 TIP3 H2 HT 0.417000 1.0080 0 + 14785 WT1 5077 TIP3 OH2 OT -0.834000 15.9994 0 + 14786 WT1 5077 TIP3 H1 HT 0.417000 1.0080 0 + 14787 WT1 5077 TIP3 H2 HT 0.417000 1.0080 0 + 14788 WT1 5078 TIP3 OH2 OT -0.834000 15.9994 0 + 14789 WT1 5078 TIP3 H1 HT 0.417000 1.0080 0 + 14790 WT1 5078 TIP3 H2 HT 0.417000 1.0080 0 + 14791 WT1 5079 TIP3 OH2 OT -0.834000 15.9994 0 + 14792 WT1 5079 TIP3 H1 HT 0.417000 1.0080 0 + 14793 WT1 5079 TIP3 H2 HT 0.417000 1.0080 0 + 14794 WT1 5080 TIP3 OH2 OT -0.834000 15.9994 0 + 14795 WT1 5080 TIP3 H1 HT 0.417000 1.0080 0 + 14796 WT1 5080 TIP3 H2 HT 0.417000 1.0080 0 + 14797 WT1 5081 TIP3 OH2 OT -0.834000 15.9994 0 + 14798 WT1 5081 TIP3 H1 HT 0.417000 1.0080 0 + 14799 WT1 5081 TIP3 H2 HT 0.417000 1.0080 0 + 14800 WT1 5082 TIP3 OH2 OT -0.834000 15.9994 0 + 14801 WT1 5082 TIP3 H1 HT 0.417000 1.0080 0 + 14802 WT1 5082 TIP3 H2 HT 0.417000 1.0080 0 + 14803 WT1 5083 TIP3 OH2 OT -0.834000 15.9994 0 + 14804 WT1 5083 TIP3 H1 HT 0.417000 1.0080 0 + 14805 WT1 5083 TIP3 H2 HT 0.417000 1.0080 0 + 14806 WT1 5084 TIP3 OH2 OT -0.834000 15.9994 0 + 14807 WT1 5084 TIP3 H1 HT 0.417000 1.0080 0 + 14808 WT1 5084 TIP3 H2 HT 0.417000 1.0080 0 + 14809 WT1 5085 TIP3 OH2 OT -0.834000 15.9994 0 + 14810 WT1 5085 TIP3 H1 HT 0.417000 1.0080 0 + 14811 WT1 5085 TIP3 H2 HT 0.417000 1.0080 0 + 14812 WT1 5090 TIP3 OH2 OT -0.834000 15.9994 0 + 14813 WT1 5090 TIP3 H1 HT 0.417000 1.0080 0 + 14814 WT1 5090 TIP3 H2 HT 0.417000 1.0080 0 + 14815 WT1 5091 TIP3 OH2 OT -0.834000 15.9994 0 + 14816 WT1 5091 TIP3 H1 HT 0.417000 1.0080 0 + 14817 WT1 5091 TIP3 H2 HT 0.417000 1.0080 0 + 14818 WT1 5092 TIP3 OH2 OT -0.834000 15.9994 0 + 14819 WT1 5092 TIP3 H1 HT 0.417000 1.0080 0 + 14820 WT1 5092 TIP3 H2 HT 0.417000 1.0080 0 + 14821 WT1 5094 TIP3 OH2 OT -0.834000 15.9994 0 + 14822 WT1 5094 TIP3 H1 HT 0.417000 1.0080 0 + 14823 WT1 5094 TIP3 H2 HT 0.417000 1.0080 0 + 14824 WT1 5096 TIP3 OH2 OT -0.834000 15.9994 0 + 14825 WT1 5096 TIP3 H1 HT 0.417000 1.0080 0 + 14826 WT1 5096 TIP3 H2 HT 0.417000 1.0080 0 + 14827 WT1 5097 TIP3 OH2 OT -0.834000 15.9994 0 + 14828 WT1 5097 TIP3 H1 HT 0.417000 1.0080 0 + 14829 WT1 5097 TIP3 H2 HT 0.417000 1.0080 0 + 14830 WT1 5100 TIP3 OH2 OT -0.834000 15.9994 0 + 14831 WT1 5100 TIP3 H1 HT 0.417000 1.0080 0 + 14832 WT1 5100 TIP3 H2 HT 0.417000 1.0080 0 + 14833 WT1 5101 TIP3 OH2 OT -0.834000 15.9994 0 + 14834 WT1 5101 TIP3 H1 HT 0.417000 1.0080 0 + 14835 WT1 5101 TIP3 H2 HT 0.417000 1.0080 0 + 14836 WT1 5102 TIP3 OH2 OT -0.834000 15.9994 0 + 14837 WT1 5102 TIP3 H1 HT 0.417000 1.0080 0 + 14838 WT1 5102 TIP3 H2 HT 0.417000 1.0080 0 + 14839 WT1 5103 TIP3 OH2 OT -0.834000 15.9994 0 + 14840 WT1 5103 TIP3 H1 HT 0.417000 1.0080 0 + 14841 WT1 5103 TIP3 H2 HT 0.417000 1.0080 0 + 14842 WT1 5104 TIP3 OH2 OT -0.834000 15.9994 0 + 14843 WT1 5104 TIP3 H1 HT 0.417000 1.0080 0 + 14844 WT1 5104 TIP3 H2 HT 0.417000 1.0080 0 + 14845 WT1 5105 TIP3 OH2 OT -0.834000 15.9994 0 + 14846 WT1 5105 TIP3 H1 HT 0.417000 1.0080 0 + 14847 WT1 5105 TIP3 H2 HT 0.417000 1.0080 0 + 14848 WT1 5107 TIP3 OH2 OT -0.834000 15.9994 0 + 14849 WT1 5107 TIP3 H1 HT 0.417000 1.0080 0 + 14850 WT1 5107 TIP3 H2 HT 0.417000 1.0080 0 + 14851 WT1 5108 TIP3 OH2 OT -0.834000 15.9994 0 + 14852 WT1 5108 TIP3 H1 HT 0.417000 1.0080 0 + 14853 WT1 5108 TIP3 H2 HT 0.417000 1.0080 0 + 14854 WT1 5109 TIP3 OH2 OT -0.834000 15.9994 0 + 14855 WT1 5109 TIP3 H1 HT 0.417000 1.0080 0 + 14856 WT1 5109 TIP3 H2 HT 0.417000 1.0080 0 + 14857 WT1 5110 TIP3 OH2 OT -0.834000 15.9994 0 + 14858 WT1 5110 TIP3 H1 HT 0.417000 1.0080 0 + 14859 WT1 5110 TIP3 H2 HT 0.417000 1.0080 0 + 14860 WT1 5111 TIP3 OH2 OT -0.834000 15.9994 0 + 14861 WT1 5111 TIP3 H1 HT 0.417000 1.0080 0 + 14862 WT1 5111 TIP3 H2 HT 0.417000 1.0080 0 + 14863 WT1 5113 TIP3 OH2 OT -0.834000 15.9994 0 + 14864 WT1 5113 TIP3 H1 HT 0.417000 1.0080 0 + 14865 WT1 5113 TIP3 H2 HT 0.417000 1.0080 0 + 14866 WT1 5116 TIP3 OH2 OT -0.834000 15.9994 0 + 14867 WT1 5116 TIP3 H1 HT 0.417000 1.0080 0 + 14868 WT1 5116 TIP3 H2 HT 0.417000 1.0080 0 + 14869 WT1 5118 TIP3 OH2 OT -0.834000 15.9994 0 + 14870 WT1 5118 TIP3 H1 HT 0.417000 1.0080 0 + 14871 WT1 5118 TIP3 H2 HT 0.417000 1.0080 0 + 14872 WT1 5119 TIP3 OH2 OT -0.834000 15.9994 0 + 14873 WT1 5119 TIP3 H1 HT 0.417000 1.0080 0 + 14874 WT1 5119 TIP3 H2 HT 0.417000 1.0080 0 + 14875 WT1 5120 TIP3 OH2 OT -0.834000 15.9994 0 + 14876 WT1 5120 TIP3 H1 HT 0.417000 1.0080 0 + 14877 WT1 5120 TIP3 H2 HT 0.417000 1.0080 0 + 14878 WT1 5121 TIP3 OH2 OT -0.834000 15.9994 0 + 14879 WT1 5121 TIP3 H1 HT 0.417000 1.0080 0 + 14880 WT1 5121 TIP3 H2 HT 0.417000 1.0080 0 + 14881 WT1 5122 TIP3 OH2 OT -0.834000 15.9994 0 + 14882 WT1 5122 TIP3 H1 HT 0.417000 1.0080 0 + 14883 WT1 5122 TIP3 H2 HT 0.417000 1.0080 0 + 14884 WT1 5123 TIP3 OH2 OT -0.834000 15.9994 0 + 14885 WT1 5123 TIP3 H1 HT 0.417000 1.0080 0 + 14886 WT1 5123 TIP3 H2 HT 0.417000 1.0080 0 + 14887 WT1 5124 TIP3 OH2 OT -0.834000 15.9994 0 + 14888 WT1 5124 TIP3 H1 HT 0.417000 1.0080 0 + 14889 WT1 5124 TIP3 H2 HT 0.417000 1.0080 0 + 14890 WT1 5126 TIP3 OH2 OT -0.834000 15.9994 0 + 14891 WT1 5126 TIP3 H1 HT 0.417000 1.0080 0 + 14892 WT1 5126 TIP3 H2 HT 0.417000 1.0080 0 + 14893 WT1 5127 TIP3 OH2 OT -0.834000 15.9994 0 + 14894 WT1 5127 TIP3 H1 HT 0.417000 1.0080 0 + 14895 WT1 5127 TIP3 H2 HT 0.417000 1.0080 0 + 14896 WT1 5128 TIP3 OH2 OT -0.834000 15.9994 0 + 14897 WT1 5128 TIP3 H1 HT 0.417000 1.0080 0 + 14898 WT1 5128 TIP3 H2 HT 0.417000 1.0080 0 + 14899 WT1 5129 TIP3 OH2 OT -0.834000 15.9994 0 + 14900 WT1 5129 TIP3 H1 HT 0.417000 1.0080 0 + 14901 WT1 5129 TIP3 H2 HT 0.417000 1.0080 0 + 14902 WT1 5130 TIP3 OH2 OT -0.834000 15.9994 0 + 14903 WT1 5130 TIP3 H1 HT 0.417000 1.0080 0 + 14904 WT1 5130 TIP3 H2 HT 0.417000 1.0080 0 + 14905 WT1 5131 TIP3 OH2 OT -0.834000 15.9994 0 + 14906 WT1 5131 TIP3 H1 HT 0.417000 1.0080 0 + 14907 WT1 5131 TIP3 H2 HT 0.417000 1.0080 0 + 14908 WT1 5132 TIP3 OH2 OT -0.834000 15.9994 0 + 14909 WT1 5132 TIP3 H1 HT 0.417000 1.0080 0 + 14910 WT1 5132 TIP3 H2 HT 0.417000 1.0080 0 + 14911 WT1 5133 TIP3 OH2 OT -0.834000 15.9994 0 + 14912 WT1 5133 TIP3 H1 HT 0.417000 1.0080 0 + 14913 WT1 5133 TIP3 H2 HT 0.417000 1.0080 0 + 14914 WT1 5134 TIP3 OH2 OT -0.834000 15.9994 0 + 14915 WT1 5134 TIP3 H1 HT 0.417000 1.0080 0 + 14916 WT1 5134 TIP3 H2 HT 0.417000 1.0080 0 + 14917 WT1 5138 TIP3 OH2 OT -0.834000 15.9994 0 + 14918 WT1 5138 TIP3 H1 HT 0.417000 1.0080 0 + 14919 WT1 5138 TIP3 H2 HT 0.417000 1.0080 0 + 14920 WT1 5139 TIP3 OH2 OT -0.834000 15.9994 0 + 14921 WT1 5139 TIP3 H1 HT 0.417000 1.0080 0 + 14922 WT1 5139 TIP3 H2 HT 0.417000 1.0080 0 + 14923 WT1 5140 TIP3 OH2 OT -0.834000 15.9994 0 + 14924 WT1 5140 TIP3 H1 HT 0.417000 1.0080 0 + 14925 WT1 5140 TIP3 H2 HT 0.417000 1.0080 0 + 14926 WT1 5141 TIP3 OH2 OT -0.834000 15.9994 0 + 14927 WT1 5141 TIP3 H1 HT 0.417000 1.0080 0 + 14928 WT1 5141 TIP3 H2 HT 0.417000 1.0080 0 + 14929 WT1 5142 TIP3 OH2 OT -0.834000 15.9994 0 + 14930 WT1 5142 TIP3 H1 HT 0.417000 1.0080 0 + 14931 WT1 5142 TIP3 H2 HT 0.417000 1.0080 0 + 14932 WT1 5143 TIP3 OH2 OT -0.834000 15.9994 0 + 14933 WT1 5143 TIP3 H1 HT 0.417000 1.0080 0 + 14934 WT1 5143 TIP3 H2 HT 0.417000 1.0080 0 + 14935 WT1 5144 TIP3 OH2 OT -0.834000 15.9994 0 + 14936 WT1 5144 TIP3 H1 HT 0.417000 1.0080 0 + 14937 WT1 5144 TIP3 H2 HT 0.417000 1.0080 0 + 14938 WT1 5145 TIP3 OH2 OT -0.834000 15.9994 0 + 14939 WT1 5145 TIP3 H1 HT 0.417000 1.0080 0 + 14940 WT1 5145 TIP3 H2 HT 0.417000 1.0080 0 + 14941 WT1 5146 TIP3 OH2 OT -0.834000 15.9994 0 + 14942 WT1 5146 TIP3 H1 HT 0.417000 1.0080 0 + 14943 WT1 5146 TIP3 H2 HT 0.417000 1.0080 0 + 14944 WT1 5147 TIP3 OH2 OT -0.834000 15.9994 0 + 14945 WT1 5147 TIP3 H1 HT 0.417000 1.0080 0 + 14946 WT1 5147 TIP3 H2 HT 0.417000 1.0080 0 + 14947 WT1 5148 TIP3 OH2 OT -0.834000 15.9994 0 + 14948 WT1 5148 TIP3 H1 HT 0.417000 1.0080 0 + 14949 WT1 5148 TIP3 H2 HT 0.417000 1.0080 0 + 14950 WT1 5149 TIP3 OH2 OT -0.834000 15.9994 0 + 14951 WT1 5149 TIP3 H1 HT 0.417000 1.0080 0 + 14952 WT1 5149 TIP3 H2 HT 0.417000 1.0080 0 + 14953 WT1 5150 TIP3 OH2 OT -0.834000 15.9994 0 + 14954 WT1 5150 TIP3 H1 HT 0.417000 1.0080 0 + 14955 WT1 5150 TIP3 H2 HT 0.417000 1.0080 0 + 14956 WT1 5151 TIP3 OH2 OT -0.834000 15.9994 0 + 14957 WT1 5151 TIP3 H1 HT 0.417000 1.0080 0 + 14958 WT1 5151 TIP3 H2 HT 0.417000 1.0080 0 + 14959 WT1 5152 TIP3 OH2 OT -0.834000 15.9994 0 + 14960 WT1 5152 TIP3 H1 HT 0.417000 1.0080 0 + 14961 WT1 5152 TIP3 H2 HT 0.417000 1.0080 0 + 14962 WT1 5154 TIP3 OH2 OT -0.834000 15.9994 0 + 14963 WT1 5154 TIP3 H1 HT 0.417000 1.0080 0 + 14964 WT1 5154 TIP3 H2 HT 0.417000 1.0080 0 + 14965 WT1 5155 TIP3 OH2 OT -0.834000 15.9994 0 + 14966 WT1 5155 TIP3 H1 HT 0.417000 1.0080 0 + 14967 WT1 5155 TIP3 H2 HT 0.417000 1.0080 0 + 14968 WT1 5156 TIP3 OH2 OT -0.834000 15.9994 0 + 14969 WT1 5156 TIP3 H1 HT 0.417000 1.0080 0 + 14970 WT1 5156 TIP3 H2 HT 0.417000 1.0080 0 + 14971 WT1 5159 TIP3 OH2 OT -0.834000 15.9994 0 + 14972 WT1 5159 TIP3 H1 HT 0.417000 1.0080 0 + 14973 WT1 5159 TIP3 H2 HT 0.417000 1.0080 0 + 14974 WT1 5160 TIP3 OH2 OT -0.834000 15.9994 0 + 14975 WT1 5160 TIP3 H1 HT 0.417000 1.0080 0 + 14976 WT1 5160 TIP3 H2 HT 0.417000 1.0080 0 + 14977 WT1 5161 TIP3 OH2 OT -0.834000 15.9994 0 + 14978 WT1 5161 TIP3 H1 HT 0.417000 1.0080 0 + 14979 WT1 5161 TIP3 H2 HT 0.417000 1.0080 0 + 14980 WT1 5162 TIP3 OH2 OT -0.834000 15.9994 0 + 14981 WT1 5162 TIP3 H1 HT 0.417000 1.0080 0 + 14982 WT1 5162 TIP3 H2 HT 0.417000 1.0080 0 + 14983 WT1 5163 TIP3 OH2 OT -0.834000 15.9994 0 + 14984 WT1 5163 TIP3 H1 HT 0.417000 1.0080 0 + 14985 WT1 5163 TIP3 H2 HT 0.417000 1.0080 0 + 14986 WT1 5164 TIP3 OH2 OT -0.834000 15.9994 0 + 14987 WT1 5164 TIP3 H1 HT 0.417000 1.0080 0 + 14988 WT1 5164 TIP3 H2 HT 0.417000 1.0080 0 + 14989 WT1 5165 TIP3 OH2 OT -0.834000 15.9994 0 + 14990 WT1 5165 TIP3 H1 HT 0.417000 1.0080 0 + 14991 WT1 5165 TIP3 H2 HT 0.417000 1.0080 0 + 14992 WT1 5166 TIP3 OH2 OT -0.834000 15.9994 0 + 14993 WT1 5166 TIP3 H1 HT 0.417000 1.0080 0 + 14994 WT1 5166 TIP3 H2 HT 0.417000 1.0080 0 + 14995 WT1 5167 TIP3 OH2 OT -0.834000 15.9994 0 + 14996 WT1 5167 TIP3 H1 HT 0.417000 1.0080 0 + 14997 WT1 5167 TIP3 H2 HT 0.417000 1.0080 0 + 14998 WT1 5168 TIP3 OH2 OT -0.834000 15.9994 0 + 14999 WT1 5168 TIP3 H1 HT 0.417000 1.0080 0 + 15000 WT1 5168 TIP3 H2 HT 0.417000 1.0080 0 + 15001 WT1 5170 TIP3 OH2 OT -0.834000 15.9994 0 + 15002 WT1 5170 TIP3 H1 HT 0.417000 1.0080 0 + 15003 WT1 5170 TIP3 H2 HT 0.417000 1.0080 0 + 15004 WT1 5171 TIP3 OH2 OT -0.834000 15.9994 0 + 15005 WT1 5171 TIP3 H1 HT 0.417000 1.0080 0 + 15006 WT1 5171 TIP3 H2 HT 0.417000 1.0080 0 + 15007 WT1 5172 TIP3 OH2 OT -0.834000 15.9994 0 + 15008 WT1 5172 TIP3 H1 HT 0.417000 1.0080 0 + 15009 WT1 5172 TIP3 H2 HT 0.417000 1.0080 0 + 15010 WT1 5173 TIP3 OH2 OT -0.834000 15.9994 0 + 15011 WT1 5173 TIP3 H1 HT 0.417000 1.0080 0 + 15012 WT1 5173 TIP3 H2 HT 0.417000 1.0080 0 + 15013 WT1 5174 TIP3 OH2 OT -0.834000 15.9994 0 + 15014 WT1 5174 TIP3 H1 HT 0.417000 1.0080 0 + 15015 WT1 5174 TIP3 H2 HT 0.417000 1.0080 0 + 15016 WT1 5175 TIP3 OH2 OT -0.834000 15.9994 0 + 15017 WT1 5175 TIP3 H1 HT 0.417000 1.0080 0 + 15018 WT1 5175 TIP3 H2 HT 0.417000 1.0080 0 + 15019 WT1 5178 TIP3 OH2 OT -0.834000 15.9994 0 + 15020 WT1 5178 TIP3 H1 HT 0.417000 1.0080 0 + 15021 WT1 5178 TIP3 H2 HT 0.417000 1.0080 0 + 15022 WT1 5179 TIP3 OH2 OT -0.834000 15.9994 0 + 15023 WT1 5179 TIP3 H1 HT 0.417000 1.0080 0 + 15024 WT1 5179 TIP3 H2 HT 0.417000 1.0080 0 + 15025 WT1 5180 TIP3 OH2 OT -0.834000 15.9994 0 + 15026 WT1 5180 TIP3 H1 HT 0.417000 1.0080 0 + 15027 WT1 5180 TIP3 H2 HT 0.417000 1.0080 0 + 15028 WT1 5181 TIP3 OH2 OT -0.834000 15.9994 0 + 15029 WT1 5181 TIP3 H1 HT 0.417000 1.0080 0 + 15030 WT1 5181 TIP3 H2 HT 0.417000 1.0080 0 + 15031 WT1 5182 TIP3 OH2 OT -0.834000 15.9994 0 + 15032 WT1 5182 TIP3 H1 HT 0.417000 1.0080 0 + 15033 WT1 5182 TIP3 H2 HT 0.417000 1.0080 0 + 15034 WT1 5183 TIP3 OH2 OT -0.834000 15.9994 0 + 15035 WT1 5183 TIP3 H1 HT 0.417000 1.0080 0 + 15036 WT1 5183 TIP3 H2 HT 0.417000 1.0080 0 + 15037 WT1 5184 TIP3 OH2 OT -0.834000 15.9994 0 + 15038 WT1 5184 TIP3 H1 HT 0.417000 1.0080 0 + 15039 WT1 5184 TIP3 H2 HT 0.417000 1.0080 0 + 15040 WT1 5185 TIP3 OH2 OT -0.834000 15.9994 0 + 15041 WT1 5185 TIP3 H1 HT 0.417000 1.0080 0 + 15042 WT1 5185 TIP3 H2 HT 0.417000 1.0080 0 + 15043 WT1 5186 TIP3 OH2 OT -0.834000 15.9994 0 + 15044 WT1 5186 TIP3 H1 HT 0.417000 1.0080 0 + 15045 WT1 5186 TIP3 H2 HT 0.417000 1.0080 0 + 15046 WT1 5187 TIP3 OH2 OT -0.834000 15.9994 0 + 15047 WT1 5187 TIP3 H1 HT 0.417000 1.0080 0 + 15048 WT1 5187 TIP3 H2 HT 0.417000 1.0080 0 + 15049 WT1 5188 TIP3 OH2 OT -0.834000 15.9994 0 + 15050 WT1 5188 TIP3 H1 HT 0.417000 1.0080 0 + 15051 WT1 5188 TIP3 H2 HT 0.417000 1.0080 0 + 15052 WT1 5189 TIP3 OH2 OT -0.834000 15.9994 0 + 15053 WT1 5189 TIP3 H1 HT 0.417000 1.0080 0 + 15054 WT1 5189 TIP3 H2 HT 0.417000 1.0080 0 + 15055 WT1 5190 TIP3 OH2 OT -0.834000 15.9994 0 + 15056 WT1 5190 TIP3 H1 HT 0.417000 1.0080 0 + 15057 WT1 5190 TIP3 H2 HT 0.417000 1.0080 0 + 15058 WT1 5191 TIP3 OH2 OT -0.834000 15.9994 0 + 15059 WT1 5191 TIP3 H1 HT 0.417000 1.0080 0 + 15060 WT1 5191 TIP3 H2 HT 0.417000 1.0080 0 + 15061 WT1 5192 TIP3 OH2 OT -0.834000 15.9994 0 + 15062 WT1 5192 TIP3 H1 HT 0.417000 1.0080 0 + 15063 WT1 5192 TIP3 H2 HT 0.417000 1.0080 0 + 15064 WT1 5193 TIP3 OH2 OT -0.834000 15.9994 0 + 15065 WT1 5193 TIP3 H1 HT 0.417000 1.0080 0 + 15066 WT1 5193 TIP3 H2 HT 0.417000 1.0080 0 + 15067 WT1 5194 TIP3 OH2 OT -0.834000 15.9994 0 + 15068 WT1 5194 TIP3 H1 HT 0.417000 1.0080 0 + 15069 WT1 5194 TIP3 H2 HT 0.417000 1.0080 0 + 15070 WT1 5197 TIP3 OH2 OT -0.834000 15.9994 0 + 15071 WT1 5197 TIP3 H1 HT 0.417000 1.0080 0 + 15072 WT1 5197 TIP3 H2 HT 0.417000 1.0080 0 + 15073 WT1 5198 TIP3 OH2 OT -0.834000 15.9994 0 + 15074 WT1 5198 TIP3 H1 HT 0.417000 1.0080 0 + 15075 WT1 5198 TIP3 H2 HT 0.417000 1.0080 0 + 15076 WT1 5199 TIP3 OH2 OT -0.834000 15.9994 0 + 15077 WT1 5199 TIP3 H1 HT 0.417000 1.0080 0 + 15078 WT1 5199 TIP3 H2 HT 0.417000 1.0080 0 + 15079 WT1 5200 TIP3 OH2 OT -0.834000 15.9994 0 + 15080 WT1 5200 TIP3 H1 HT 0.417000 1.0080 0 + 15081 WT1 5200 TIP3 H2 HT 0.417000 1.0080 0 + 15082 WT1 5201 TIP3 OH2 OT -0.834000 15.9994 0 + 15083 WT1 5201 TIP3 H1 HT 0.417000 1.0080 0 + 15084 WT1 5201 TIP3 H2 HT 0.417000 1.0080 0 + 15085 WT1 5202 TIP3 OH2 OT -0.834000 15.9994 0 + 15086 WT1 5202 TIP3 H1 HT 0.417000 1.0080 0 + 15087 WT1 5202 TIP3 H2 HT 0.417000 1.0080 0 + 15088 WT1 5203 TIP3 OH2 OT -0.834000 15.9994 0 + 15089 WT1 5203 TIP3 H1 HT 0.417000 1.0080 0 + 15090 WT1 5203 TIP3 H2 HT 0.417000 1.0080 0 + 15091 WT1 5204 TIP3 OH2 OT -0.834000 15.9994 0 + 15092 WT1 5204 TIP3 H1 HT 0.417000 1.0080 0 + 15093 WT1 5204 TIP3 H2 HT 0.417000 1.0080 0 + 15094 WT1 5205 TIP3 OH2 OT -0.834000 15.9994 0 + 15095 WT1 5205 TIP3 H1 HT 0.417000 1.0080 0 + 15096 WT1 5205 TIP3 H2 HT 0.417000 1.0080 0 + 15097 WT1 5206 TIP3 OH2 OT -0.834000 15.9994 0 + 15098 WT1 5206 TIP3 H1 HT 0.417000 1.0080 0 + 15099 WT1 5206 TIP3 H2 HT 0.417000 1.0080 0 + 15100 WT1 5207 TIP3 OH2 OT -0.834000 15.9994 0 + 15101 WT1 5207 TIP3 H1 HT 0.417000 1.0080 0 + 15102 WT1 5207 TIP3 H2 HT 0.417000 1.0080 0 + 15103 WT1 5208 TIP3 OH2 OT -0.834000 15.9994 0 + 15104 WT1 5208 TIP3 H1 HT 0.417000 1.0080 0 + 15105 WT1 5208 TIP3 H2 HT 0.417000 1.0080 0 + 15106 WT1 5209 TIP3 OH2 OT -0.834000 15.9994 0 + 15107 WT1 5209 TIP3 H1 HT 0.417000 1.0080 0 + 15108 WT1 5209 TIP3 H2 HT 0.417000 1.0080 0 + 15109 WT1 5210 TIP3 OH2 OT -0.834000 15.9994 0 + 15110 WT1 5210 TIP3 H1 HT 0.417000 1.0080 0 + 15111 WT1 5210 TIP3 H2 HT 0.417000 1.0080 0 + 15112 WT1 5211 TIP3 OH2 OT -0.834000 15.9994 0 + 15113 WT1 5211 TIP3 H1 HT 0.417000 1.0080 0 + 15114 WT1 5211 TIP3 H2 HT 0.417000 1.0080 0 + 15115 WT1 5212 TIP3 OH2 OT -0.834000 15.9994 0 + 15116 WT1 5212 TIP3 H1 HT 0.417000 1.0080 0 + 15117 WT1 5212 TIP3 H2 HT 0.417000 1.0080 0 + 15118 WT1 5213 TIP3 OH2 OT -0.834000 15.9994 0 + 15119 WT1 5213 TIP3 H1 HT 0.417000 1.0080 0 + 15120 WT1 5213 TIP3 H2 HT 0.417000 1.0080 0 + 15121 WT1 5214 TIP3 OH2 OT -0.834000 15.9994 0 + 15122 WT1 5214 TIP3 H1 HT 0.417000 1.0080 0 + 15123 WT1 5214 TIP3 H2 HT 0.417000 1.0080 0 + 15124 WT1 5215 TIP3 OH2 OT -0.834000 15.9994 0 + 15125 WT1 5215 TIP3 H1 HT 0.417000 1.0080 0 + 15126 WT1 5215 TIP3 H2 HT 0.417000 1.0080 0 + 15127 WT1 5216 TIP3 OH2 OT -0.834000 15.9994 0 + 15128 WT1 5216 TIP3 H1 HT 0.417000 1.0080 0 + 15129 WT1 5216 TIP3 H2 HT 0.417000 1.0080 0 + 15130 WT1 5217 TIP3 OH2 OT -0.834000 15.9994 0 + 15131 WT1 5217 TIP3 H1 HT 0.417000 1.0080 0 + 15132 WT1 5217 TIP3 H2 HT 0.417000 1.0080 0 + 15133 WT1 5219 TIP3 OH2 OT -0.834000 15.9994 0 + 15134 WT1 5219 TIP3 H1 HT 0.417000 1.0080 0 + 15135 WT1 5219 TIP3 H2 HT 0.417000 1.0080 0 + 15136 WT1 5220 TIP3 OH2 OT -0.834000 15.9994 0 + 15137 WT1 5220 TIP3 H1 HT 0.417000 1.0080 0 + 15138 WT1 5220 TIP3 H2 HT 0.417000 1.0080 0 + 15139 WT1 5221 TIP3 OH2 OT -0.834000 15.9994 0 + 15140 WT1 5221 TIP3 H1 HT 0.417000 1.0080 0 + 15141 WT1 5221 TIP3 H2 HT 0.417000 1.0080 0 + 15142 WT1 5222 TIP3 OH2 OT -0.834000 15.9994 0 + 15143 WT1 5222 TIP3 H1 HT 0.417000 1.0080 0 + 15144 WT1 5222 TIP3 H2 HT 0.417000 1.0080 0 + 15145 WT1 5223 TIP3 OH2 OT -0.834000 15.9994 0 + 15146 WT1 5223 TIP3 H1 HT 0.417000 1.0080 0 + 15147 WT1 5223 TIP3 H2 HT 0.417000 1.0080 0 + 15148 WT1 5224 TIP3 OH2 OT -0.834000 15.9994 0 + 15149 WT1 5224 TIP3 H1 HT 0.417000 1.0080 0 + 15150 WT1 5224 TIP3 H2 HT 0.417000 1.0080 0 + 15151 WT1 5225 TIP3 OH2 OT -0.834000 15.9994 0 + 15152 WT1 5225 TIP3 H1 HT 0.417000 1.0080 0 + 15153 WT1 5225 TIP3 H2 HT 0.417000 1.0080 0 + 15154 WT1 5226 TIP3 OH2 OT -0.834000 15.9994 0 + 15155 WT1 5226 TIP3 H1 HT 0.417000 1.0080 0 + 15156 WT1 5226 TIP3 H2 HT 0.417000 1.0080 0 + 15157 WT1 5227 TIP3 OH2 OT -0.834000 15.9994 0 + 15158 WT1 5227 TIP3 H1 HT 0.417000 1.0080 0 + 15159 WT1 5227 TIP3 H2 HT 0.417000 1.0080 0 + 15160 WT1 5228 TIP3 OH2 OT -0.834000 15.9994 0 + 15161 WT1 5228 TIP3 H1 HT 0.417000 1.0080 0 + 15162 WT1 5228 TIP3 H2 HT 0.417000 1.0080 0 + 15163 WT1 5229 TIP3 OH2 OT -0.834000 15.9994 0 + 15164 WT1 5229 TIP3 H1 HT 0.417000 1.0080 0 + 15165 WT1 5229 TIP3 H2 HT 0.417000 1.0080 0 + 15166 WT1 5230 TIP3 OH2 OT -0.834000 15.9994 0 + 15167 WT1 5230 TIP3 H1 HT 0.417000 1.0080 0 + 15168 WT1 5230 TIP3 H2 HT 0.417000 1.0080 0 + 15169 WT1 5231 TIP3 OH2 OT -0.834000 15.9994 0 + 15170 WT1 5231 TIP3 H1 HT 0.417000 1.0080 0 + 15171 WT1 5231 TIP3 H2 HT 0.417000 1.0080 0 + 15172 WT1 5232 TIP3 OH2 OT -0.834000 15.9994 0 + 15173 WT1 5232 TIP3 H1 HT 0.417000 1.0080 0 + 15174 WT1 5232 TIP3 H2 HT 0.417000 1.0080 0 + 15175 WT1 5233 TIP3 OH2 OT -0.834000 15.9994 0 + 15176 WT1 5233 TIP3 H1 HT 0.417000 1.0080 0 + 15177 WT1 5233 TIP3 H2 HT 0.417000 1.0080 0 + 15178 WT1 5234 TIP3 OH2 OT -0.834000 15.9994 0 + 15179 WT1 5234 TIP3 H1 HT 0.417000 1.0080 0 + 15180 WT1 5234 TIP3 H2 HT 0.417000 1.0080 0 + 15181 WT1 5235 TIP3 OH2 OT -0.834000 15.9994 0 + 15182 WT1 5235 TIP3 H1 HT 0.417000 1.0080 0 + 15183 WT1 5235 TIP3 H2 HT 0.417000 1.0080 0 + 15184 WT1 5236 TIP3 OH2 OT -0.834000 15.9994 0 + 15185 WT1 5236 TIP3 H1 HT 0.417000 1.0080 0 + 15186 WT1 5236 TIP3 H2 HT 0.417000 1.0080 0 + 15187 WT1 5237 TIP3 OH2 OT -0.834000 15.9994 0 + 15188 WT1 5237 TIP3 H1 HT 0.417000 1.0080 0 + 15189 WT1 5237 TIP3 H2 HT 0.417000 1.0080 0 + 15190 WT1 5238 TIP3 OH2 OT -0.834000 15.9994 0 + 15191 WT1 5238 TIP3 H1 HT 0.417000 1.0080 0 + 15192 WT1 5238 TIP3 H2 HT 0.417000 1.0080 0 + 15193 WT1 5239 TIP3 OH2 OT -0.834000 15.9994 0 + 15194 WT1 5239 TIP3 H1 HT 0.417000 1.0080 0 + 15195 WT1 5239 TIP3 H2 HT 0.417000 1.0080 0 + 15196 WT1 5240 TIP3 OH2 OT -0.834000 15.9994 0 + 15197 WT1 5240 TIP3 H1 HT 0.417000 1.0080 0 + 15198 WT1 5240 TIP3 H2 HT 0.417000 1.0080 0 + 15199 WT1 5243 TIP3 OH2 OT -0.834000 15.9994 0 + 15200 WT1 5243 TIP3 H1 HT 0.417000 1.0080 0 + 15201 WT1 5243 TIP3 H2 HT 0.417000 1.0080 0 + 15202 WT1 5244 TIP3 OH2 OT -0.834000 15.9994 0 + 15203 WT1 5244 TIP3 H1 HT 0.417000 1.0080 0 + 15204 WT1 5244 TIP3 H2 HT 0.417000 1.0080 0 + 15205 WT1 5245 TIP3 OH2 OT -0.834000 15.9994 0 + 15206 WT1 5245 TIP3 H1 HT 0.417000 1.0080 0 + 15207 WT1 5245 TIP3 H2 HT 0.417000 1.0080 0 + 15208 WT1 5246 TIP3 OH2 OT -0.834000 15.9994 0 + 15209 WT1 5246 TIP3 H1 HT 0.417000 1.0080 0 + 15210 WT1 5246 TIP3 H2 HT 0.417000 1.0080 0 + 15211 WT1 5247 TIP3 OH2 OT -0.834000 15.9994 0 + 15212 WT1 5247 TIP3 H1 HT 0.417000 1.0080 0 + 15213 WT1 5247 TIP3 H2 HT 0.417000 1.0080 0 + 15214 WT1 5248 TIP3 OH2 OT -0.834000 15.9994 0 + 15215 WT1 5248 TIP3 H1 HT 0.417000 1.0080 0 + 15216 WT1 5248 TIP3 H2 HT 0.417000 1.0080 0 + 15217 WT1 5249 TIP3 OH2 OT -0.834000 15.9994 0 + 15218 WT1 5249 TIP3 H1 HT 0.417000 1.0080 0 + 15219 WT1 5249 TIP3 H2 HT 0.417000 1.0080 0 + 15220 WT1 5250 TIP3 OH2 OT -0.834000 15.9994 0 + 15221 WT1 5250 TIP3 H1 HT 0.417000 1.0080 0 + 15222 WT1 5250 TIP3 H2 HT 0.417000 1.0080 0 + 15223 WT1 5251 TIP3 OH2 OT -0.834000 15.9994 0 + 15224 WT1 5251 TIP3 H1 HT 0.417000 1.0080 0 + 15225 WT1 5251 TIP3 H2 HT 0.417000 1.0080 0 + 15226 WT1 5252 TIP3 OH2 OT -0.834000 15.9994 0 + 15227 WT1 5252 TIP3 H1 HT 0.417000 1.0080 0 + 15228 WT1 5252 TIP3 H2 HT 0.417000 1.0080 0 + 15229 WT1 5253 TIP3 OH2 OT -0.834000 15.9994 0 + 15230 WT1 5253 TIP3 H1 HT 0.417000 1.0080 0 + 15231 WT1 5253 TIP3 H2 HT 0.417000 1.0080 0 + 15232 WT1 5254 TIP3 OH2 OT -0.834000 15.9994 0 + 15233 WT1 5254 TIP3 H1 HT 0.417000 1.0080 0 + 15234 WT1 5254 TIP3 H2 HT 0.417000 1.0080 0 + 15235 WT1 5255 TIP3 OH2 OT -0.834000 15.9994 0 + 15236 WT1 5255 TIP3 H1 HT 0.417000 1.0080 0 + 15237 WT1 5255 TIP3 H2 HT 0.417000 1.0080 0 + 15238 WT1 5257 TIP3 OH2 OT -0.834000 15.9994 0 + 15239 WT1 5257 TIP3 H1 HT 0.417000 1.0080 0 + 15240 WT1 5257 TIP3 H2 HT 0.417000 1.0080 0 + 15241 WT1 5258 TIP3 OH2 OT -0.834000 15.9994 0 + 15242 WT1 5258 TIP3 H1 HT 0.417000 1.0080 0 + 15243 WT1 5258 TIP3 H2 HT 0.417000 1.0080 0 + 15244 WT1 5259 TIP3 OH2 OT -0.834000 15.9994 0 + 15245 WT1 5259 TIP3 H1 HT 0.417000 1.0080 0 + 15246 WT1 5259 TIP3 H2 HT 0.417000 1.0080 0 + 15247 WT1 5260 TIP3 OH2 OT -0.834000 15.9994 0 + 15248 WT1 5260 TIP3 H1 HT 0.417000 1.0080 0 + 15249 WT1 5260 TIP3 H2 HT 0.417000 1.0080 0 + 15250 WT1 5261 TIP3 OH2 OT -0.834000 15.9994 0 + 15251 WT1 5261 TIP3 H1 HT 0.417000 1.0080 0 + 15252 WT1 5261 TIP3 H2 HT 0.417000 1.0080 0 + 15253 WT1 5262 TIP3 OH2 OT -0.834000 15.9994 0 + 15254 WT1 5262 TIP3 H1 HT 0.417000 1.0080 0 + 15255 WT1 5262 TIP3 H2 HT 0.417000 1.0080 0 + 15256 WT1 5263 TIP3 OH2 OT -0.834000 15.9994 0 + 15257 WT1 5263 TIP3 H1 HT 0.417000 1.0080 0 + 15258 WT1 5263 TIP3 H2 HT 0.417000 1.0080 0 + 15259 WT1 5264 TIP3 OH2 OT -0.834000 15.9994 0 + 15260 WT1 5264 TIP3 H1 HT 0.417000 1.0080 0 + 15261 WT1 5264 TIP3 H2 HT 0.417000 1.0080 0 + 15262 WT1 5265 TIP3 OH2 OT -0.834000 15.9994 0 + 15263 WT1 5265 TIP3 H1 HT 0.417000 1.0080 0 + 15264 WT1 5265 TIP3 H2 HT 0.417000 1.0080 0 + 15265 WT1 5266 TIP3 OH2 OT -0.834000 15.9994 0 + 15266 WT1 5266 TIP3 H1 HT 0.417000 1.0080 0 + 15267 WT1 5266 TIP3 H2 HT 0.417000 1.0080 0 + 15268 WT1 5267 TIP3 OH2 OT -0.834000 15.9994 0 + 15269 WT1 5267 TIP3 H1 HT 0.417000 1.0080 0 + 15270 WT1 5267 TIP3 H2 HT 0.417000 1.0080 0 + 15271 WT1 5268 TIP3 OH2 OT -0.834000 15.9994 0 + 15272 WT1 5268 TIP3 H1 HT 0.417000 1.0080 0 + 15273 WT1 5268 TIP3 H2 HT 0.417000 1.0080 0 + 15274 WT1 5269 TIP3 OH2 OT -0.834000 15.9994 0 + 15275 WT1 5269 TIP3 H1 HT 0.417000 1.0080 0 + 15276 WT1 5269 TIP3 H2 HT 0.417000 1.0080 0 + 15277 WT1 5270 TIP3 OH2 OT -0.834000 15.9994 0 + 15278 WT1 5270 TIP3 H1 HT 0.417000 1.0080 0 + 15279 WT1 5270 TIP3 H2 HT 0.417000 1.0080 0 + 15280 WT1 5271 TIP3 OH2 OT -0.834000 15.9994 0 + 15281 WT1 5271 TIP3 H1 HT 0.417000 1.0080 0 + 15282 WT1 5271 TIP3 H2 HT 0.417000 1.0080 0 + 15283 WT1 5272 TIP3 OH2 OT -0.834000 15.9994 0 + 15284 WT1 5272 TIP3 H1 HT 0.417000 1.0080 0 + 15285 WT1 5272 TIP3 H2 HT 0.417000 1.0080 0 + 15286 WT1 5273 TIP3 OH2 OT -0.834000 15.9994 0 + 15287 WT1 5273 TIP3 H1 HT 0.417000 1.0080 0 + 15288 WT1 5273 TIP3 H2 HT 0.417000 1.0080 0 + 15289 WT1 5274 TIP3 OH2 OT -0.834000 15.9994 0 + 15290 WT1 5274 TIP3 H1 HT 0.417000 1.0080 0 + 15291 WT1 5274 TIP3 H2 HT 0.417000 1.0080 0 + 15292 WT1 5275 TIP3 OH2 OT -0.834000 15.9994 0 + 15293 WT1 5275 TIP3 H1 HT 0.417000 1.0080 0 + 15294 WT1 5275 TIP3 H2 HT 0.417000 1.0080 0 + 15295 WT1 5276 TIP3 OH2 OT -0.834000 15.9994 0 + 15296 WT1 5276 TIP3 H1 HT 0.417000 1.0080 0 + 15297 WT1 5276 TIP3 H2 HT 0.417000 1.0080 0 + 15298 WT1 5277 TIP3 OH2 OT -0.834000 15.9994 0 + 15299 WT1 5277 TIP3 H1 HT 0.417000 1.0080 0 + 15300 WT1 5277 TIP3 H2 HT 0.417000 1.0080 0 + 15301 WT1 5278 TIP3 OH2 OT -0.834000 15.9994 0 + 15302 WT1 5278 TIP3 H1 HT 0.417000 1.0080 0 + 15303 WT1 5278 TIP3 H2 HT 0.417000 1.0080 0 + 15304 WT1 5279 TIP3 OH2 OT -0.834000 15.9994 0 + 15305 WT1 5279 TIP3 H1 HT 0.417000 1.0080 0 + 15306 WT1 5279 TIP3 H2 HT 0.417000 1.0080 0 + 15307 WT1 5280 TIP3 OH2 OT -0.834000 15.9994 0 + 15308 WT1 5280 TIP3 H1 HT 0.417000 1.0080 0 + 15309 WT1 5280 TIP3 H2 HT 0.417000 1.0080 0 + 15310 WT1 5281 TIP3 OH2 OT -0.834000 15.9994 0 + 15311 WT1 5281 TIP3 H1 HT 0.417000 1.0080 0 + 15312 WT1 5281 TIP3 H2 HT 0.417000 1.0080 0 + 15313 WT1 5282 TIP3 OH2 OT -0.834000 15.9994 0 + 15314 WT1 5282 TIP3 H1 HT 0.417000 1.0080 0 + 15315 WT1 5282 TIP3 H2 HT 0.417000 1.0080 0 + 15316 WT1 5283 TIP3 OH2 OT -0.834000 15.9994 0 + 15317 WT1 5283 TIP3 H1 HT 0.417000 1.0080 0 + 15318 WT1 5283 TIP3 H2 HT 0.417000 1.0080 0 + 15319 WT1 5284 TIP3 OH2 OT -0.834000 15.9994 0 + 15320 WT1 5284 TIP3 H1 HT 0.417000 1.0080 0 + 15321 WT1 5284 TIP3 H2 HT 0.417000 1.0080 0 + 15322 WT1 5285 TIP3 OH2 OT -0.834000 15.9994 0 + 15323 WT1 5285 TIP3 H1 HT 0.417000 1.0080 0 + 15324 WT1 5285 TIP3 H2 HT 0.417000 1.0080 0 + 15325 WT1 5286 TIP3 OH2 OT -0.834000 15.9994 0 + 15326 WT1 5286 TIP3 H1 HT 0.417000 1.0080 0 + 15327 WT1 5286 TIP3 H2 HT 0.417000 1.0080 0 + 15328 WT1 5287 TIP3 OH2 OT -0.834000 15.9994 0 + 15329 WT1 5287 TIP3 H1 HT 0.417000 1.0080 0 + 15330 WT1 5287 TIP3 H2 HT 0.417000 1.0080 0 + 15331 WT1 5288 TIP3 OH2 OT -0.834000 15.9994 0 + 15332 WT1 5288 TIP3 H1 HT 0.417000 1.0080 0 + 15333 WT1 5288 TIP3 H2 HT 0.417000 1.0080 0 + 15334 WT1 5289 TIP3 OH2 OT -0.834000 15.9994 0 + 15335 WT1 5289 TIP3 H1 HT 0.417000 1.0080 0 + 15336 WT1 5289 TIP3 H2 HT 0.417000 1.0080 0 + 15337 WT1 5290 TIP3 OH2 OT -0.834000 15.9994 0 + 15338 WT1 5290 TIP3 H1 HT 0.417000 1.0080 0 + 15339 WT1 5290 TIP3 H2 HT 0.417000 1.0080 0 + 15340 WT1 5291 TIP3 OH2 OT -0.834000 15.9994 0 + 15341 WT1 5291 TIP3 H1 HT 0.417000 1.0080 0 + 15342 WT1 5291 TIP3 H2 HT 0.417000 1.0080 0 + 15343 WT1 5292 TIP3 OH2 OT -0.834000 15.9994 0 + 15344 WT1 5292 TIP3 H1 HT 0.417000 1.0080 0 + 15345 WT1 5292 TIP3 H2 HT 0.417000 1.0080 0 + 15346 WT1 5294 TIP3 OH2 OT -0.834000 15.9994 0 + 15347 WT1 5294 TIP3 H1 HT 0.417000 1.0080 0 + 15348 WT1 5294 TIP3 H2 HT 0.417000 1.0080 0 + 15349 WT1 5295 TIP3 OH2 OT -0.834000 15.9994 0 + 15350 WT1 5295 TIP3 H1 HT 0.417000 1.0080 0 + 15351 WT1 5295 TIP3 H2 HT 0.417000 1.0080 0 + 15352 WT1 5296 TIP3 OH2 OT -0.834000 15.9994 0 + 15353 WT1 5296 TIP3 H1 HT 0.417000 1.0080 0 + 15354 WT1 5296 TIP3 H2 HT 0.417000 1.0080 0 + 15355 WT1 5297 TIP3 OH2 OT -0.834000 15.9994 0 + 15356 WT1 5297 TIP3 H1 HT 0.417000 1.0080 0 + 15357 WT1 5297 TIP3 H2 HT 0.417000 1.0080 0 + 15358 WT1 5298 TIP3 OH2 OT -0.834000 15.9994 0 + 15359 WT1 5298 TIP3 H1 HT 0.417000 1.0080 0 + 15360 WT1 5298 TIP3 H2 HT 0.417000 1.0080 0 + 15361 WT1 5299 TIP3 OH2 OT -0.834000 15.9994 0 + 15362 WT1 5299 TIP3 H1 HT 0.417000 1.0080 0 + 15363 WT1 5299 TIP3 H2 HT 0.417000 1.0080 0 + 15364 WT1 5300 TIP3 OH2 OT -0.834000 15.9994 0 + 15365 WT1 5300 TIP3 H1 HT 0.417000 1.0080 0 + 15366 WT1 5300 TIP3 H2 HT 0.417000 1.0080 0 + 15367 WT1 5301 TIP3 OH2 OT -0.834000 15.9994 0 + 15368 WT1 5301 TIP3 H1 HT 0.417000 1.0080 0 + 15369 WT1 5301 TIP3 H2 HT 0.417000 1.0080 0 + 15370 WT1 5302 TIP3 OH2 OT -0.834000 15.9994 0 + 15371 WT1 5302 TIP3 H1 HT 0.417000 1.0080 0 + 15372 WT1 5302 TIP3 H2 HT 0.417000 1.0080 0 + 15373 WT1 5303 TIP3 OH2 OT -0.834000 15.9994 0 + 15374 WT1 5303 TIP3 H1 HT 0.417000 1.0080 0 + 15375 WT1 5303 TIP3 H2 HT 0.417000 1.0080 0 + 15376 WT1 5304 TIP3 OH2 OT -0.834000 15.9994 0 + 15377 WT1 5304 TIP3 H1 HT 0.417000 1.0080 0 + 15378 WT1 5304 TIP3 H2 HT 0.417000 1.0080 0 + 15379 WT1 5305 TIP3 OH2 OT -0.834000 15.9994 0 + 15380 WT1 5305 TIP3 H1 HT 0.417000 1.0080 0 + 15381 WT1 5305 TIP3 H2 HT 0.417000 1.0080 0 + 15382 WT1 5306 TIP3 OH2 OT -0.834000 15.9994 0 + 15383 WT1 5306 TIP3 H1 HT 0.417000 1.0080 0 + 15384 WT1 5306 TIP3 H2 HT 0.417000 1.0080 0 + 15385 WT1 5307 TIP3 OH2 OT -0.834000 15.9994 0 + 15386 WT1 5307 TIP3 H1 HT 0.417000 1.0080 0 + 15387 WT1 5307 TIP3 H2 HT 0.417000 1.0080 0 + 15388 WT1 5308 TIP3 OH2 OT -0.834000 15.9994 0 + 15389 WT1 5308 TIP3 H1 HT 0.417000 1.0080 0 + 15390 WT1 5308 TIP3 H2 HT 0.417000 1.0080 0 + 15391 WT1 5309 TIP3 OH2 OT -0.834000 15.9994 0 + 15392 WT1 5309 TIP3 H1 HT 0.417000 1.0080 0 + 15393 WT1 5309 TIP3 H2 HT 0.417000 1.0080 0 + 15394 WT1 5310 TIP3 OH2 OT -0.834000 15.9994 0 + 15395 WT1 5310 TIP3 H1 HT 0.417000 1.0080 0 + 15396 WT1 5310 TIP3 H2 HT 0.417000 1.0080 0 + 15397 WT1 5311 TIP3 OH2 OT -0.834000 15.9994 0 + 15398 WT1 5311 TIP3 H1 HT 0.417000 1.0080 0 + 15399 WT1 5311 TIP3 H2 HT 0.417000 1.0080 0 + 15400 WT1 5312 TIP3 OH2 OT -0.834000 15.9994 0 + 15401 WT1 5312 TIP3 H1 HT 0.417000 1.0080 0 + 15402 WT1 5312 TIP3 H2 HT 0.417000 1.0080 0 + 15403 WT1 5313 TIP3 OH2 OT -0.834000 15.9994 0 + 15404 WT1 5313 TIP3 H1 HT 0.417000 1.0080 0 + 15405 WT1 5313 TIP3 H2 HT 0.417000 1.0080 0 + 15406 WT1 5314 TIP3 OH2 OT -0.834000 15.9994 0 + 15407 WT1 5314 TIP3 H1 HT 0.417000 1.0080 0 + 15408 WT1 5314 TIP3 H2 HT 0.417000 1.0080 0 + 15409 WT1 5315 TIP3 OH2 OT -0.834000 15.9994 0 + 15410 WT1 5315 TIP3 H1 HT 0.417000 1.0080 0 + 15411 WT1 5315 TIP3 H2 HT 0.417000 1.0080 0 + 15412 WT1 5316 TIP3 OH2 OT -0.834000 15.9994 0 + 15413 WT1 5316 TIP3 H1 HT 0.417000 1.0080 0 + 15414 WT1 5316 TIP3 H2 HT 0.417000 1.0080 0 + 15415 WT1 5317 TIP3 OH2 OT -0.834000 15.9994 0 + 15416 WT1 5317 TIP3 H1 HT 0.417000 1.0080 0 + 15417 WT1 5317 TIP3 H2 HT 0.417000 1.0080 0 + 15418 WT1 5318 TIP3 OH2 OT -0.834000 15.9994 0 + 15419 WT1 5318 TIP3 H1 HT 0.417000 1.0080 0 + 15420 WT1 5318 TIP3 H2 HT 0.417000 1.0080 0 + 15421 WT1 5319 TIP3 OH2 OT -0.834000 15.9994 0 + 15422 WT1 5319 TIP3 H1 HT 0.417000 1.0080 0 + 15423 WT1 5319 TIP3 H2 HT 0.417000 1.0080 0 + 15424 WT1 5320 TIP3 OH2 OT -0.834000 15.9994 0 + 15425 WT1 5320 TIP3 H1 HT 0.417000 1.0080 0 + 15426 WT1 5320 TIP3 H2 HT 0.417000 1.0080 0 + 15427 WT1 5321 TIP3 OH2 OT -0.834000 15.9994 0 + 15428 WT1 5321 TIP3 H1 HT 0.417000 1.0080 0 + 15429 WT1 5321 TIP3 H2 HT 0.417000 1.0080 0 + 15430 WT1 5322 TIP3 OH2 OT -0.834000 15.9994 0 + 15431 WT1 5322 TIP3 H1 HT 0.417000 1.0080 0 + 15432 WT1 5322 TIP3 H2 HT 0.417000 1.0080 0 + 15433 WT1 5323 TIP3 OH2 OT -0.834000 15.9994 0 + 15434 WT1 5323 TIP3 H1 HT 0.417000 1.0080 0 + 15435 WT1 5323 TIP3 H2 HT 0.417000 1.0080 0 + 15436 WT1 5324 TIP3 OH2 OT -0.834000 15.9994 0 + 15437 WT1 5324 TIP3 H1 HT 0.417000 1.0080 0 + 15438 WT1 5324 TIP3 H2 HT 0.417000 1.0080 0 + 15439 WT1 5325 TIP3 OH2 OT -0.834000 15.9994 0 + 15440 WT1 5325 TIP3 H1 HT 0.417000 1.0080 0 + 15441 WT1 5325 TIP3 H2 HT 0.417000 1.0080 0 + 15442 WT1 5326 TIP3 OH2 OT -0.834000 15.9994 0 + 15443 WT1 5326 TIP3 H1 HT 0.417000 1.0080 0 + 15444 WT1 5326 TIP3 H2 HT 0.417000 1.0080 0 + 15445 WT1 5327 TIP3 OH2 OT -0.834000 15.9994 0 + 15446 WT1 5327 TIP3 H1 HT 0.417000 1.0080 0 + 15447 WT1 5327 TIP3 H2 HT 0.417000 1.0080 0 + 15448 WT1 5328 TIP3 OH2 OT -0.834000 15.9994 0 + 15449 WT1 5328 TIP3 H1 HT 0.417000 1.0080 0 + 15450 WT1 5328 TIP3 H2 HT 0.417000 1.0080 0 + 15451 WT1 5329 TIP3 OH2 OT -0.834000 15.9994 0 + 15452 WT1 5329 TIP3 H1 HT 0.417000 1.0080 0 + 15453 WT1 5329 TIP3 H2 HT 0.417000 1.0080 0 + 15454 WT1 5330 TIP3 OH2 OT -0.834000 15.9994 0 + 15455 WT1 5330 TIP3 H1 HT 0.417000 1.0080 0 + 15456 WT1 5330 TIP3 H2 HT 0.417000 1.0080 0 + 15457 WT1 5333 TIP3 OH2 OT -0.834000 15.9994 0 + 15458 WT1 5333 TIP3 H1 HT 0.417000 1.0080 0 + 15459 WT1 5333 TIP3 H2 HT 0.417000 1.0080 0 + 15460 WT1 5334 TIP3 OH2 OT -0.834000 15.9994 0 + 15461 WT1 5334 TIP3 H1 HT 0.417000 1.0080 0 + 15462 WT1 5334 TIP3 H2 HT 0.417000 1.0080 0 + 15463 WT1 5335 TIP3 OH2 OT -0.834000 15.9994 0 + 15464 WT1 5335 TIP3 H1 HT 0.417000 1.0080 0 + 15465 WT1 5335 TIP3 H2 HT 0.417000 1.0080 0 + 15466 WT1 5336 TIP3 OH2 OT -0.834000 15.9994 0 + 15467 WT1 5336 TIP3 H1 HT 0.417000 1.0080 0 + 15468 WT1 5336 TIP3 H2 HT 0.417000 1.0080 0 + 15469 WT1 5337 TIP3 OH2 OT -0.834000 15.9994 0 + 15470 WT1 5337 TIP3 H1 HT 0.417000 1.0080 0 + 15471 WT1 5337 TIP3 H2 HT 0.417000 1.0080 0 + 15472 WT1 5338 TIP3 OH2 OT -0.834000 15.9994 0 + 15473 WT1 5338 TIP3 H1 HT 0.417000 1.0080 0 + 15474 WT1 5338 TIP3 H2 HT 0.417000 1.0080 0 + 15475 WT1 5339 TIP3 OH2 OT -0.834000 15.9994 0 + 15476 WT1 5339 TIP3 H1 HT 0.417000 1.0080 0 + 15477 WT1 5339 TIP3 H2 HT 0.417000 1.0080 0 + 15478 WT1 5340 TIP3 OH2 OT -0.834000 15.9994 0 + 15479 WT1 5340 TIP3 H1 HT 0.417000 1.0080 0 + 15480 WT1 5340 TIP3 H2 HT 0.417000 1.0080 0 + 15481 WT1 5341 TIP3 OH2 OT -0.834000 15.9994 0 + 15482 WT1 5341 TIP3 H1 HT 0.417000 1.0080 0 + 15483 WT1 5341 TIP3 H2 HT 0.417000 1.0080 0 + 15484 WT1 5342 TIP3 OH2 OT -0.834000 15.9994 0 + 15485 WT1 5342 TIP3 H1 HT 0.417000 1.0080 0 + 15486 WT1 5342 TIP3 H2 HT 0.417000 1.0080 0 + 15487 WT1 5343 TIP3 OH2 OT -0.834000 15.9994 0 + 15488 WT1 5343 TIP3 H1 HT 0.417000 1.0080 0 + 15489 WT1 5343 TIP3 H2 HT 0.417000 1.0080 0 + 15490 WT1 5344 TIP3 OH2 OT -0.834000 15.9994 0 + 15491 WT1 5344 TIP3 H1 HT 0.417000 1.0080 0 + 15492 WT1 5344 TIP3 H2 HT 0.417000 1.0080 0 + 15493 WT1 5345 TIP3 OH2 OT -0.834000 15.9994 0 + 15494 WT1 5345 TIP3 H1 HT 0.417000 1.0080 0 + 15495 WT1 5345 TIP3 H2 HT 0.417000 1.0080 0 + 15496 WT1 5347 TIP3 OH2 OT -0.834000 15.9994 0 + 15497 WT1 5347 TIP3 H1 HT 0.417000 1.0080 0 + 15498 WT1 5347 TIP3 H2 HT 0.417000 1.0080 0 + 15499 WT1 5348 TIP3 OH2 OT -0.834000 15.9994 0 + 15500 WT1 5348 TIP3 H1 HT 0.417000 1.0080 0 + 15501 WT1 5348 TIP3 H2 HT 0.417000 1.0080 0 + 15502 WT1 5349 TIP3 OH2 OT -0.834000 15.9994 0 + 15503 WT1 5349 TIP3 H1 HT 0.417000 1.0080 0 + 15504 WT1 5349 TIP3 H2 HT 0.417000 1.0080 0 + 15505 WT1 5350 TIP3 OH2 OT -0.834000 15.9994 0 + 15506 WT1 5350 TIP3 H1 HT 0.417000 1.0080 0 + 15507 WT1 5350 TIP3 H2 HT 0.417000 1.0080 0 + 15508 WT1 5351 TIP3 OH2 OT -0.834000 15.9994 0 + 15509 WT1 5351 TIP3 H1 HT 0.417000 1.0080 0 + 15510 WT1 5351 TIP3 H2 HT 0.417000 1.0080 0 + 15511 WT1 5352 TIP3 OH2 OT -0.834000 15.9994 0 + 15512 WT1 5352 TIP3 H1 HT 0.417000 1.0080 0 + 15513 WT1 5352 TIP3 H2 HT 0.417000 1.0080 0 + 15514 WT1 5353 TIP3 OH2 OT -0.834000 15.9994 0 + 15515 WT1 5353 TIP3 H1 HT 0.417000 1.0080 0 + 15516 WT1 5353 TIP3 H2 HT 0.417000 1.0080 0 + 15517 WT1 5354 TIP3 OH2 OT -0.834000 15.9994 0 + 15518 WT1 5354 TIP3 H1 HT 0.417000 1.0080 0 + 15519 WT1 5354 TIP3 H2 HT 0.417000 1.0080 0 + 15520 WT1 5355 TIP3 OH2 OT -0.834000 15.9994 0 + 15521 WT1 5355 TIP3 H1 HT 0.417000 1.0080 0 + 15522 WT1 5355 TIP3 H2 HT 0.417000 1.0080 0 + 15523 WT1 5356 TIP3 OH2 OT -0.834000 15.9994 0 + 15524 WT1 5356 TIP3 H1 HT 0.417000 1.0080 0 + 15525 WT1 5356 TIP3 H2 HT 0.417000 1.0080 0 + 15526 WT1 5357 TIP3 OH2 OT -0.834000 15.9994 0 + 15527 WT1 5357 TIP3 H1 HT 0.417000 1.0080 0 + 15528 WT1 5357 TIP3 H2 HT 0.417000 1.0080 0 + 15529 WT1 5358 TIP3 OH2 OT -0.834000 15.9994 0 + 15530 WT1 5358 TIP3 H1 HT 0.417000 1.0080 0 + 15531 WT1 5358 TIP3 H2 HT 0.417000 1.0080 0 + 15532 WT1 5359 TIP3 OH2 OT -0.834000 15.9994 0 + 15533 WT1 5359 TIP3 H1 HT 0.417000 1.0080 0 + 15534 WT1 5359 TIP3 H2 HT 0.417000 1.0080 0 + 15535 WT1 5360 TIP3 OH2 OT -0.834000 15.9994 0 + 15536 WT1 5360 TIP3 H1 HT 0.417000 1.0080 0 + 15537 WT1 5360 TIP3 H2 HT 0.417000 1.0080 0 + 15538 WT1 5361 TIP3 OH2 OT -0.834000 15.9994 0 + 15539 WT1 5361 TIP3 H1 HT 0.417000 1.0080 0 + 15540 WT1 5361 TIP3 H2 HT 0.417000 1.0080 0 + 15541 WT1 5362 TIP3 OH2 OT -0.834000 15.9994 0 + 15542 WT1 5362 TIP3 H1 HT 0.417000 1.0080 0 + 15543 WT1 5362 TIP3 H2 HT 0.417000 1.0080 0 + 15544 WT1 5365 TIP3 OH2 OT -0.834000 15.9994 0 + 15545 WT1 5365 TIP3 H1 HT 0.417000 1.0080 0 + 15546 WT1 5365 TIP3 H2 HT 0.417000 1.0080 0 + 15547 WT1 5366 TIP3 OH2 OT -0.834000 15.9994 0 + 15548 WT1 5366 TIP3 H1 HT 0.417000 1.0080 0 + 15549 WT1 5366 TIP3 H2 HT 0.417000 1.0080 0 + 15550 WT1 5367 TIP3 OH2 OT -0.834000 15.9994 0 + 15551 WT1 5367 TIP3 H1 HT 0.417000 1.0080 0 + 15552 WT1 5367 TIP3 H2 HT 0.417000 1.0080 0 + 15553 WT1 5368 TIP3 OH2 OT -0.834000 15.9994 0 + 15554 WT1 5368 TIP3 H1 HT 0.417000 1.0080 0 + 15555 WT1 5368 TIP3 H2 HT 0.417000 1.0080 0 + 15556 WT1 5369 TIP3 OH2 OT -0.834000 15.9994 0 + 15557 WT1 5369 TIP3 H1 HT 0.417000 1.0080 0 + 15558 WT1 5369 TIP3 H2 HT 0.417000 1.0080 0 + 15559 WT1 5371 TIP3 OH2 OT -0.834000 15.9994 0 + 15560 WT1 5371 TIP3 H1 HT 0.417000 1.0080 0 + 15561 WT1 5371 TIP3 H2 HT 0.417000 1.0080 0 + 15562 WT1 5372 TIP3 OH2 OT -0.834000 15.9994 0 + 15563 WT1 5372 TIP3 H1 HT 0.417000 1.0080 0 + 15564 WT1 5372 TIP3 H2 HT 0.417000 1.0080 0 + 15565 WT1 5373 TIP3 OH2 OT -0.834000 15.9994 0 + 15566 WT1 5373 TIP3 H1 HT 0.417000 1.0080 0 + 15567 WT1 5373 TIP3 H2 HT 0.417000 1.0080 0 + 15568 WT1 5374 TIP3 OH2 OT -0.834000 15.9994 0 + 15569 WT1 5374 TIP3 H1 HT 0.417000 1.0080 0 + 15570 WT1 5374 TIP3 H2 HT 0.417000 1.0080 0 + 15571 WT1 5375 TIP3 OH2 OT -0.834000 15.9994 0 + 15572 WT1 5375 TIP3 H1 HT 0.417000 1.0080 0 + 15573 WT1 5375 TIP3 H2 HT 0.417000 1.0080 0 + 15574 WT1 5376 TIP3 OH2 OT -0.834000 15.9994 0 + 15575 WT1 5376 TIP3 H1 HT 0.417000 1.0080 0 + 15576 WT1 5376 TIP3 H2 HT 0.417000 1.0080 0 + 15577 WT1 5377 TIP3 OH2 OT -0.834000 15.9994 0 + 15578 WT1 5377 TIP3 H1 HT 0.417000 1.0080 0 + 15579 WT1 5377 TIP3 H2 HT 0.417000 1.0080 0 + 15580 WT1 5378 TIP3 OH2 OT -0.834000 15.9994 0 + 15581 WT1 5378 TIP3 H1 HT 0.417000 1.0080 0 + 15582 WT1 5378 TIP3 H2 HT 0.417000 1.0080 0 + 15583 WT1 5379 TIP3 OH2 OT -0.834000 15.9994 0 + 15584 WT1 5379 TIP3 H1 HT 0.417000 1.0080 0 + 15585 WT1 5379 TIP3 H2 HT 0.417000 1.0080 0 + 15586 WT1 5380 TIP3 OH2 OT -0.834000 15.9994 0 + 15587 WT1 5380 TIP3 H1 HT 0.417000 1.0080 0 + 15588 WT1 5380 TIP3 H2 HT 0.417000 1.0080 0 + 15589 WT1 5381 TIP3 OH2 OT -0.834000 15.9994 0 + 15590 WT1 5381 TIP3 H1 HT 0.417000 1.0080 0 + 15591 WT1 5381 TIP3 H2 HT 0.417000 1.0080 0 + 15592 WT1 5382 TIP3 OH2 OT -0.834000 15.9994 0 + 15593 WT1 5382 TIP3 H1 HT 0.417000 1.0080 0 + 15594 WT1 5382 TIP3 H2 HT 0.417000 1.0080 0 + 15595 WT1 5383 TIP3 OH2 OT -0.834000 15.9994 0 + 15596 WT1 5383 TIP3 H1 HT 0.417000 1.0080 0 + 15597 WT1 5383 TIP3 H2 HT 0.417000 1.0080 0 + 15598 WT1 5384 TIP3 OH2 OT -0.834000 15.9994 0 + 15599 WT1 5384 TIP3 H1 HT 0.417000 1.0080 0 + 15600 WT1 5384 TIP3 H2 HT 0.417000 1.0080 0 + 15601 WT1 5385 TIP3 OH2 OT -0.834000 15.9994 0 + 15602 WT1 5385 TIP3 H1 HT 0.417000 1.0080 0 + 15603 WT1 5385 TIP3 H2 HT 0.417000 1.0080 0 + 15604 WT1 5386 TIP3 OH2 OT -0.834000 15.9994 0 + 15605 WT1 5386 TIP3 H1 HT 0.417000 1.0080 0 + 15606 WT1 5386 TIP3 H2 HT 0.417000 1.0080 0 + 15607 WT1 5388 TIP3 OH2 OT -0.834000 15.9994 0 + 15608 WT1 5388 TIP3 H1 HT 0.417000 1.0080 0 + 15609 WT1 5388 TIP3 H2 HT 0.417000 1.0080 0 + 15610 WT1 5389 TIP3 OH2 OT -0.834000 15.9994 0 + 15611 WT1 5389 TIP3 H1 HT 0.417000 1.0080 0 + 15612 WT1 5389 TIP3 H2 HT 0.417000 1.0080 0 + 15613 WT1 5390 TIP3 OH2 OT -0.834000 15.9994 0 + 15614 WT1 5390 TIP3 H1 HT 0.417000 1.0080 0 + 15615 WT1 5390 TIP3 H2 HT 0.417000 1.0080 0 + 15616 WT1 5391 TIP3 OH2 OT -0.834000 15.9994 0 + 15617 WT1 5391 TIP3 H1 HT 0.417000 1.0080 0 + 15618 WT1 5391 TIP3 H2 HT 0.417000 1.0080 0 + 15619 WT1 5392 TIP3 OH2 OT -0.834000 15.9994 0 + 15620 WT1 5392 TIP3 H1 HT 0.417000 1.0080 0 + 15621 WT1 5392 TIP3 H2 HT 0.417000 1.0080 0 + 15622 WT1 5393 TIP3 OH2 OT -0.834000 15.9994 0 + 15623 WT1 5393 TIP3 H1 HT 0.417000 1.0080 0 + 15624 WT1 5393 TIP3 H2 HT 0.417000 1.0080 0 + 15625 WT1 5394 TIP3 OH2 OT -0.834000 15.9994 0 + 15626 WT1 5394 TIP3 H1 HT 0.417000 1.0080 0 + 15627 WT1 5394 TIP3 H2 HT 0.417000 1.0080 0 + 15628 WT1 5395 TIP3 OH2 OT -0.834000 15.9994 0 + 15629 WT1 5395 TIP3 H1 HT 0.417000 1.0080 0 + 15630 WT1 5395 TIP3 H2 HT 0.417000 1.0080 0 + 15631 WT1 5396 TIP3 OH2 OT -0.834000 15.9994 0 + 15632 WT1 5396 TIP3 H1 HT 0.417000 1.0080 0 + 15633 WT1 5396 TIP3 H2 HT 0.417000 1.0080 0 + 15634 WT1 5397 TIP3 OH2 OT -0.834000 15.9994 0 + 15635 WT1 5397 TIP3 H1 HT 0.417000 1.0080 0 + 15636 WT1 5397 TIP3 H2 HT 0.417000 1.0080 0 + 15637 WT1 5398 TIP3 OH2 OT -0.834000 15.9994 0 + 15638 WT1 5398 TIP3 H1 HT 0.417000 1.0080 0 + 15639 WT1 5398 TIP3 H2 HT 0.417000 1.0080 0 + 15640 WT1 5399 TIP3 OH2 OT -0.834000 15.9994 0 + 15641 WT1 5399 TIP3 H1 HT 0.417000 1.0080 0 + 15642 WT1 5399 TIP3 H2 HT 0.417000 1.0080 0 + 15643 WT1 5400 TIP3 OH2 OT -0.834000 15.9994 0 + 15644 WT1 5400 TIP3 H1 HT 0.417000 1.0080 0 + 15645 WT1 5400 TIP3 H2 HT 0.417000 1.0080 0 + 15646 WT1 5402 TIP3 OH2 OT -0.834000 15.9994 0 + 15647 WT1 5402 TIP3 H1 HT 0.417000 1.0080 0 + 15648 WT1 5402 TIP3 H2 HT 0.417000 1.0080 0 + 15649 WT1 5403 TIP3 OH2 OT -0.834000 15.9994 0 + 15650 WT1 5403 TIP3 H1 HT 0.417000 1.0080 0 + 15651 WT1 5403 TIP3 H2 HT 0.417000 1.0080 0 + 15652 WT1 5404 TIP3 OH2 OT -0.834000 15.9994 0 + 15653 WT1 5404 TIP3 H1 HT 0.417000 1.0080 0 + 15654 WT1 5404 TIP3 H2 HT 0.417000 1.0080 0 + 15655 WT1 5405 TIP3 OH2 OT -0.834000 15.9994 0 + 15656 WT1 5405 TIP3 H1 HT 0.417000 1.0080 0 + 15657 WT1 5405 TIP3 H2 HT 0.417000 1.0080 0 + 15658 WT1 5406 TIP3 OH2 OT -0.834000 15.9994 0 + 15659 WT1 5406 TIP3 H1 HT 0.417000 1.0080 0 + 15660 WT1 5406 TIP3 H2 HT 0.417000 1.0080 0 + 15661 WT1 5407 TIP3 OH2 OT -0.834000 15.9994 0 + 15662 WT1 5407 TIP3 H1 HT 0.417000 1.0080 0 + 15663 WT1 5407 TIP3 H2 HT 0.417000 1.0080 0 + 15664 WT1 5410 TIP3 OH2 OT -0.834000 15.9994 0 + 15665 WT1 5410 TIP3 H1 HT 0.417000 1.0080 0 + 15666 WT1 5410 TIP3 H2 HT 0.417000 1.0080 0 + 15667 WT1 5411 TIP3 OH2 OT -0.834000 15.9994 0 + 15668 WT1 5411 TIP3 H1 HT 0.417000 1.0080 0 + 15669 WT1 5411 TIP3 H2 HT 0.417000 1.0080 0 + 15670 WT1 5412 TIP3 OH2 OT -0.834000 15.9994 0 + 15671 WT1 5412 TIP3 H1 HT 0.417000 1.0080 0 + 15672 WT1 5412 TIP3 H2 HT 0.417000 1.0080 0 + 15673 WT1 5413 TIP3 OH2 OT -0.834000 15.9994 0 + 15674 WT1 5413 TIP3 H1 HT 0.417000 1.0080 0 + 15675 WT1 5413 TIP3 H2 HT 0.417000 1.0080 0 + 15676 WT1 5414 TIP3 OH2 OT -0.834000 15.9994 0 + 15677 WT1 5414 TIP3 H1 HT 0.417000 1.0080 0 + 15678 WT1 5414 TIP3 H2 HT 0.417000 1.0080 0 + 15679 WT1 5415 TIP3 OH2 OT -0.834000 15.9994 0 + 15680 WT1 5415 TIP3 H1 HT 0.417000 1.0080 0 + 15681 WT1 5415 TIP3 H2 HT 0.417000 1.0080 0 + 15682 WT1 5416 TIP3 OH2 OT -0.834000 15.9994 0 + 15683 WT1 5416 TIP3 H1 HT 0.417000 1.0080 0 + 15684 WT1 5416 TIP3 H2 HT 0.417000 1.0080 0 + 15685 WT1 5417 TIP3 OH2 OT -0.834000 15.9994 0 + 15686 WT1 5417 TIP3 H1 HT 0.417000 1.0080 0 + 15687 WT1 5417 TIP3 H2 HT 0.417000 1.0080 0 + 15688 WT1 5418 TIP3 OH2 OT -0.834000 15.9994 0 + 15689 WT1 5418 TIP3 H1 HT 0.417000 1.0080 0 + 15690 WT1 5418 TIP3 H2 HT 0.417000 1.0080 0 + 15691 WT1 5419 TIP3 OH2 OT -0.834000 15.9994 0 + 15692 WT1 5419 TIP3 H1 HT 0.417000 1.0080 0 + 15693 WT1 5419 TIP3 H2 HT 0.417000 1.0080 0 + 15694 WT1 5420 TIP3 OH2 OT -0.834000 15.9994 0 + 15695 WT1 5420 TIP3 H1 HT 0.417000 1.0080 0 + 15696 WT1 5420 TIP3 H2 HT 0.417000 1.0080 0 + 15697 WT1 5421 TIP3 OH2 OT -0.834000 15.9994 0 + 15698 WT1 5421 TIP3 H1 HT 0.417000 1.0080 0 + 15699 WT1 5421 TIP3 H2 HT 0.417000 1.0080 0 + 15700 WT1 5422 TIP3 OH2 OT -0.834000 15.9994 0 + 15701 WT1 5422 TIP3 H1 HT 0.417000 1.0080 0 + 15702 WT1 5422 TIP3 H2 HT 0.417000 1.0080 0 + 15703 WT1 5425 TIP3 OH2 OT -0.834000 15.9994 0 + 15704 WT1 5425 TIP3 H1 HT 0.417000 1.0080 0 + 15705 WT1 5425 TIP3 H2 HT 0.417000 1.0080 0 + 15706 WT1 5426 TIP3 OH2 OT -0.834000 15.9994 0 + 15707 WT1 5426 TIP3 H1 HT 0.417000 1.0080 0 + 15708 WT1 5426 TIP3 H2 HT 0.417000 1.0080 0 + 15709 WT1 5427 TIP3 OH2 OT -0.834000 15.9994 0 + 15710 WT1 5427 TIP3 H1 HT 0.417000 1.0080 0 + 15711 WT1 5427 TIP3 H2 HT 0.417000 1.0080 0 + 15712 WT1 5428 TIP3 OH2 OT -0.834000 15.9994 0 + 15713 WT1 5428 TIP3 H1 HT 0.417000 1.0080 0 + 15714 WT1 5428 TIP3 H2 HT 0.417000 1.0080 0 + 15715 WT1 5429 TIP3 OH2 OT -0.834000 15.9994 0 + 15716 WT1 5429 TIP3 H1 HT 0.417000 1.0080 0 + 15717 WT1 5429 TIP3 H2 HT 0.417000 1.0080 0 + 15718 WT1 5430 TIP3 OH2 OT -0.834000 15.9994 0 + 15719 WT1 5430 TIP3 H1 HT 0.417000 1.0080 0 + 15720 WT1 5430 TIP3 H2 HT 0.417000 1.0080 0 + 15721 WT1 5431 TIP3 OH2 OT -0.834000 15.9994 0 + 15722 WT1 5431 TIP3 H1 HT 0.417000 1.0080 0 + 15723 WT1 5431 TIP3 H2 HT 0.417000 1.0080 0 + 15724 WT1 5432 TIP3 OH2 OT -0.834000 15.9994 0 + 15725 WT1 5432 TIP3 H1 HT 0.417000 1.0080 0 + 15726 WT1 5432 TIP3 H2 HT 0.417000 1.0080 0 + 15727 WT1 5433 TIP3 OH2 OT -0.834000 15.9994 0 + 15728 WT1 5433 TIP3 H1 HT 0.417000 1.0080 0 + 15729 WT1 5433 TIP3 H2 HT 0.417000 1.0080 0 + 15730 WT1 5434 TIP3 OH2 OT -0.834000 15.9994 0 + 15731 WT1 5434 TIP3 H1 HT 0.417000 1.0080 0 + 15732 WT1 5434 TIP3 H2 HT 0.417000 1.0080 0 + 15733 WT1 5435 TIP3 OH2 OT -0.834000 15.9994 0 + 15734 WT1 5435 TIP3 H1 HT 0.417000 1.0080 0 + 15735 WT1 5435 TIP3 H2 HT 0.417000 1.0080 0 + 15736 WT1 5436 TIP3 OH2 OT -0.834000 15.9994 0 + 15737 WT1 5436 TIP3 H1 HT 0.417000 1.0080 0 + 15738 WT1 5436 TIP3 H2 HT 0.417000 1.0080 0 + 15739 WT1 5437 TIP3 OH2 OT -0.834000 15.9994 0 + 15740 WT1 5437 TIP3 H1 HT 0.417000 1.0080 0 + 15741 WT1 5437 TIP3 H2 HT 0.417000 1.0080 0 + 15742 WT1 5439 TIP3 OH2 OT -0.834000 15.9994 0 + 15743 WT1 5439 TIP3 H1 HT 0.417000 1.0080 0 + 15744 WT1 5439 TIP3 H2 HT 0.417000 1.0080 0 + 15745 WT1 5440 TIP3 OH2 OT -0.834000 15.9994 0 + 15746 WT1 5440 TIP3 H1 HT 0.417000 1.0080 0 + 15747 WT1 5440 TIP3 H2 HT 0.417000 1.0080 0 + 15748 WT1 5441 TIP3 OH2 OT -0.834000 15.9994 0 + 15749 WT1 5441 TIP3 H1 HT 0.417000 1.0080 0 + 15750 WT1 5441 TIP3 H2 HT 0.417000 1.0080 0 + 15751 WT1 5442 TIP3 OH2 OT -0.834000 15.9994 0 + 15752 WT1 5442 TIP3 H1 HT 0.417000 1.0080 0 + 15753 WT1 5442 TIP3 H2 HT 0.417000 1.0080 0 + 15754 WT1 5443 TIP3 OH2 OT -0.834000 15.9994 0 + 15755 WT1 5443 TIP3 H1 HT 0.417000 1.0080 0 + 15756 WT1 5443 TIP3 H2 HT 0.417000 1.0080 0 + 15757 WT1 5444 TIP3 OH2 OT -0.834000 15.9994 0 + 15758 WT1 5444 TIP3 H1 HT 0.417000 1.0080 0 + 15759 WT1 5444 TIP3 H2 HT 0.417000 1.0080 0 + 15760 WT1 5445 TIP3 OH2 OT -0.834000 15.9994 0 + 15761 WT1 5445 TIP3 H1 HT 0.417000 1.0080 0 + 15762 WT1 5445 TIP3 H2 HT 0.417000 1.0080 0 + 15763 WT1 5446 TIP3 OH2 OT -0.834000 15.9994 0 + 15764 WT1 5446 TIP3 H1 HT 0.417000 1.0080 0 + 15765 WT1 5446 TIP3 H2 HT 0.417000 1.0080 0 + 15766 WT1 5447 TIP3 OH2 OT -0.834000 15.9994 0 + 15767 WT1 5447 TIP3 H1 HT 0.417000 1.0080 0 + 15768 WT1 5447 TIP3 H2 HT 0.417000 1.0080 0 + 15769 WT1 5449 TIP3 OH2 OT -0.834000 15.9994 0 + 15770 WT1 5449 TIP3 H1 HT 0.417000 1.0080 0 + 15771 WT1 5449 TIP3 H2 HT 0.417000 1.0080 0 + 15772 WT1 5450 TIP3 OH2 OT -0.834000 15.9994 0 + 15773 WT1 5450 TIP3 H1 HT 0.417000 1.0080 0 + 15774 WT1 5450 TIP3 H2 HT 0.417000 1.0080 0 + 15775 WT1 5451 TIP3 OH2 OT -0.834000 15.9994 0 + 15776 WT1 5451 TIP3 H1 HT 0.417000 1.0080 0 + 15777 WT1 5451 TIP3 H2 HT 0.417000 1.0080 0 + 15778 WT1 5452 TIP3 OH2 OT -0.834000 15.9994 0 + 15779 WT1 5452 TIP3 H1 HT 0.417000 1.0080 0 + 15780 WT1 5452 TIP3 H2 HT 0.417000 1.0080 0 + 15781 WT1 5453 TIP3 OH2 OT -0.834000 15.9994 0 + 15782 WT1 5453 TIP3 H1 HT 0.417000 1.0080 0 + 15783 WT1 5453 TIP3 H2 HT 0.417000 1.0080 0 + 15784 WT1 5454 TIP3 OH2 OT -0.834000 15.9994 0 + 15785 WT1 5454 TIP3 H1 HT 0.417000 1.0080 0 + 15786 WT1 5454 TIP3 H2 HT 0.417000 1.0080 0 + 15787 WT1 5457 TIP3 OH2 OT -0.834000 15.9994 0 + 15788 WT1 5457 TIP3 H1 HT 0.417000 1.0080 0 + 15789 WT1 5457 TIP3 H2 HT 0.417000 1.0080 0 + 15790 WT1 5458 TIP3 OH2 OT -0.834000 15.9994 0 + 15791 WT1 5458 TIP3 H1 HT 0.417000 1.0080 0 + 15792 WT1 5458 TIP3 H2 HT 0.417000 1.0080 0 + 15793 WT1 5459 TIP3 OH2 OT -0.834000 15.9994 0 + 15794 WT1 5459 TIP3 H1 HT 0.417000 1.0080 0 + 15795 WT1 5459 TIP3 H2 HT 0.417000 1.0080 0 + 15796 WT1 5460 TIP3 OH2 OT -0.834000 15.9994 0 + 15797 WT1 5460 TIP3 H1 HT 0.417000 1.0080 0 + 15798 WT1 5460 TIP3 H2 HT 0.417000 1.0080 0 + 15799 WT1 5461 TIP3 OH2 OT -0.834000 15.9994 0 + 15800 WT1 5461 TIP3 H1 HT 0.417000 1.0080 0 + 15801 WT1 5461 TIP3 H2 HT 0.417000 1.0080 0 + 15802 WT1 5462 TIP3 OH2 OT -0.834000 15.9994 0 + 15803 WT1 5462 TIP3 H1 HT 0.417000 1.0080 0 + 15804 WT1 5462 TIP3 H2 HT 0.417000 1.0080 0 + 15805 WT1 5463 TIP3 OH2 OT -0.834000 15.9994 0 + 15806 WT1 5463 TIP3 H1 HT 0.417000 1.0080 0 + 15807 WT1 5463 TIP3 H2 HT 0.417000 1.0080 0 + 15808 WT1 5464 TIP3 OH2 OT -0.834000 15.9994 0 + 15809 WT1 5464 TIP3 H1 HT 0.417000 1.0080 0 + 15810 WT1 5464 TIP3 H2 HT 0.417000 1.0080 0 + 15811 WT1 5466 TIP3 OH2 OT -0.834000 15.9994 0 + 15812 WT1 5466 TIP3 H1 HT 0.417000 1.0080 0 + 15813 WT1 5466 TIP3 H2 HT 0.417000 1.0080 0 + 15814 WT1 5469 TIP3 OH2 OT -0.834000 15.9994 0 + 15815 WT1 5469 TIP3 H1 HT 0.417000 1.0080 0 + 15816 WT1 5469 TIP3 H2 HT 0.417000 1.0080 0 + 15817 WT1 5471 TIP3 OH2 OT -0.834000 15.9994 0 + 15818 WT1 5471 TIP3 H1 HT 0.417000 1.0080 0 + 15819 WT1 5471 TIP3 H2 HT 0.417000 1.0080 0 + 15820 WT1 5474 TIP3 OH2 OT -0.834000 15.9994 0 + 15821 WT1 5474 TIP3 H1 HT 0.417000 1.0080 0 + 15822 WT1 5474 TIP3 H2 HT 0.417000 1.0080 0 + 15823 WT1 5475 TIP3 OH2 OT -0.834000 15.9994 0 + 15824 WT1 5475 TIP3 H1 HT 0.417000 1.0080 0 + 15825 WT1 5475 TIP3 H2 HT 0.417000 1.0080 0 + 15826 WT1 5476 TIP3 OH2 OT -0.834000 15.9994 0 + 15827 WT1 5476 TIP3 H1 HT 0.417000 1.0080 0 + 15828 WT1 5476 TIP3 H2 HT 0.417000 1.0080 0 + 15829 WT1 5477 TIP3 OH2 OT -0.834000 15.9994 0 + 15830 WT1 5477 TIP3 H1 HT 0.417000 1.0080 0 + 15831 WT1 5477 TIP3 H2 HT 0.417000 1.0080 0 + 15832 WT1 5478 TIP3 OH2 OT -0.834000 15.9994 0 + 15833 WT1 5478 TIP3 H1 HT 0.417000 1.0080 0 + 15834 WT1 5478 TIP3 H2 HT 0.417000 1.0080 0 + 15835 WT1 5479 TIP3 OH2 OT -0.834000 15.9994 0 + 15836 WT1 5479 TIP3 H1 HT 0.417000 1.0080 0 + 15837 WT1 5479 TIP3 H2 HT 0.417000 1.0080 0 + 15838 WT1 5480 TIP3 OH2 OT -0.834000 15.9994 0 + 15839 WT1 5480 TIP3 H1 HT 0.417000 1.0080 0 + 15840 WT1 5480 TIP3 H2 HT 0.417000 1.0080 0 + 15841 WT1 5481 TIP3 OH2 OT -0.834000 15.9994 0 + 15842 WT1 5481 TIP3 H1 HT 0.417000 1.0080 0 + 15843 WT1 5481 TIP3 H2 HT 0.417000 1.0080 0 + 15844 WT1 5482 TIP3 OH2 OT -0.834000 15.9994 0 + 15845 WT1 5482 TIP3 H1 HT 0.417000 1.0080 0 + 15846 WT1 5482 TIP3 H2 HT 0.417000 1.0080 0 + 15847 WT1 5483 TIP3 OH2 OT -0.834000 15.9994 0 + 15848 WT1 5483 TIP3 H1 HT 0.417000 1.0080 0 + 15849 WT1 5483 TIP3 H2 HT 0.417000 1.0080 0 + 15850 WT1 5486 TIP3 OH2 OT -0.834000 15.9994 0 + 15851 WT1 5486 TIP3 H1 HT 0.417000 1.0080 0 + 15852 WT1 5486 TIP3 H2 HT 0.417000 1.0080 0 + 15853 WT1 5487 TIP3 OH2 OT -0.834000 15.9994 0 + 15854 WT1 5487 TIP3 H1 HT 0.417000 1.0080 0 + 15855 WT1 5487 TIP3 H2 HT 0.417000 1.0080 0 + 15856 WT1 5488 TIP3 OH2 OT -0.834000 15.9994 0 + 15857 WT1 5488 TIP3 H1 HT 0.417000 1.0080 0 + 15858 WT1 5488 TIP3 H2 HT 0.417000 1.0080 0 + 15859 WT1 5491 TIP3 OH2 OT -0.834000 15.9994 0 + 15860 WT1 5491 TIP3 H1 HT 0.417000 1.0080 0 + 15861 WT1 5491 TIP3 H2 HT 0.417000 1.0080 0 + 15862 WT1 5492 TIP3 OH2 OT -0.834000 15.9994 0 + 15863 WT1 5492 TIP3 H1 HT 0.417000 1.0080 0 + 15864 WT1 5492 TIP3 H2 HT 0.417000 1.0080 0 + 15865 WT1 5493 TIP3 OH2 OT -0.834000 15.9994 0 + 15866 WT1 5493 TIP3 H1 HT 0.417000 1.0080 0 + 15867 WT1 5493 TIP3 H2 HT 0.417000 1.0080 0 + 15868 WT1 5494 TIP3 OH2 OT -0.834000 15.9994 0 + 15869 WT1 5494 TIP3 H1 HT 0.417000 1.0080 0 + 15870 WT1 5494 TIP3 H2 HT 0.417000 1.0080 0 + 15871 WT1 5495 TIP3 OH2 OT -0.834000 15.9994 0 + 15872 WT1 5495 TIP3 H1 HT 0.417000 1.0080 0 + 15873 WT1 5495 TIP3 H2 HT 0.417000 1.0080 0 + 15874 WT1 5496 TIP3 OH2 OT -0.834000 15.9994 0 + 15875 WT1 5496 TIP3 H1 HT 0.417000 1.0080 0 + 15876 WT1 5496 TIP3 H2 HT 0.417000 1.0080 0 + 15877 WT1 5498 TIP3 OH2 OT -0.834000 15.9994 0 + 15878 WT1 5498 TIP3 H1 HT 0.417000 1.0080 0 + 15879 WT1 5498 TIP3 H2 HT 0.417000 1.0080 0 + 15880 WT1 5499 TIP3 OH2 OT -0.834000 15.9994 0 + 15881 WT1 5499 TIP3 H1 HT 0.417000 1.0080 0 + 15882 WT1 5499 TIP3 H2 HT 0.417000 1.0080 0 + 15883 WT1 5500 TIP3 OH2 OT -0.834000 15.9994 0 + 15884 WT1 5500 TIP3 H1 HT 0.417000 1.0080 0 + 15885 WT1 5500 TIP3 H2 HT 0.417000 1.0080 0 + 15886 WT1 5502 TIP3 OH2 OT -0.834000 15.9994 0 + 15887 WT1 5502 TIP3 H1 HT 0.417000 1.0080 0 + 15888 WT1 5502 TIP3 H2 HT 0.417000 1.0080 0 + 15889 WT1 5503 TIP3 OH2 OT -0.834000 15.9994 0 + 15890 WT1 5503 TIP3 H1 HT 0.417000 1.0080 0 + 15891 WT1 5503 TIP3 H2 HT 0.417000 1.0080 0 + 15892 WT1 5504 TIP3 OH2 OT -0.834000 15.9994 0 + 15893 WT1 5504 TIP3 H1 HT 0.417000 1.0080 0 + 15894 WT1 5504 TIP3 H2 HT 0.417000 1.0080 0 + 15895 WT1 5506 TIP3 OH2 OT -0.834000 15.9994 0 + 15896 WT1 5506 TIP3 H1 HT 0.417000 1.0080 0 + 15897 WT1 5506 TIP3 H2 HT 0.417000 1.0080 0 + 15898 WT1 5507 TIP3 OH2 OT -0.834000 15.9994 0 + 15899 WT1 5507 TIP3 H1 HT 0.417000 1.0080 0 + 15900 WT1 5507 TIP3 H2 HT 0.417000 1.0080 0 + 15901 WT1 5510 TIP3 OH2 OT -0.834000 15.9994 0 + 15902 WT1 5510 TIP3 H1 HT 0.417000 1.0080 0 + 15903 WT1 5510 TIP3 H2 HT 0.417000 1.0080 0 + 15904 WT1 5511 TIP3 OH2 OT -0.834000 15.9994 0 + 15905 WT1 5511 TIP3 H1 HT 0.417000 1.0080 0 + 15906 WT1 5511 TIP3 H2 HT 0.417000 1.0080 0 + 15907 WT1 5512 TIP3 OH2 OT -0.834000 15.9994 0 + 15908 WT1 5512 TIP3 H1 HT 0.417000 1.0080 0 + 15909 WT1 5512 TIP3 H2 HT 0.417000 1.0080 0 + 15910 WT1 5513 TIP3 OH2 OT -0.834000 15.9994 0 + 15911 WT1 5513 TIP3 H1 HT 0.417000 1.0080 0 + 15912 WT1 5513 TIP3 H2 HT 0.417000 1.0080 0 + 15913 WT1 5516 TIP3 OH2 OT -0.834000 15.9994 0 + 15914 WT1 5516 TIP3 H1 HT 0.417000 1.0080 0 + 15915 WT1 5516 TIP3 H2 HT 0.417000 1.0080 0 + 15916 WT1 5517 TIP3 OH2 OT -0.834000 15.9994 0 + 15917 WT1 5517 TIP3 H1 HT 0.417000 1.0080 0 + 15918 WT1 5517 TIP3 H2 HT 0.417000 1.0080 0 + 15919 WT1 5518 TIP3 OH2 OT -0.834000 15.9994 0 + 15920 WT1 5518 TIP3 H1 HT 0.417000 1.0080 0 + 15921 WT1 5518 TIP3 H2 HT 0.417000 1.0080 0 + 15922 WT1 5519 TIP3 OH2 OT -0.834000 15.9994 0 + 15923 WT1 5519 TIP3 H1 HT 0.417000 1.0080 0 + 15924 WT1 5519 TIP3 H2 HT 0.417000 1.0080 0 + 15925 WT1 5521 TIP3 OH2 OT -0.834000 15.9994 0 + 15926 WT1 5521 TIP3 H1 HT 0.417000 1.0080 0 + 15927 WT1 5521 TIP3 H2 HT 0.417000 1.0080 0 + 15928 WT1 5522 TIP3 OH2 OT -0.834000 15.9994 0 + 15929 WT1 5522 TIP3 H1 HT 0.417000 1.0080 0 + 15930 WT1 5522 TIP3 H2 HT 0.417000 1.0080 0 + 15931 WT1 5523 TIP3 OH2 OT -0.834000 15.9994 0 + 15932 WT1 5523 TIP3 H1 HT 0.417000 1.0080 0 + 15933 WT1 5523 TIP3 H2 HT 0.417000 1.0080 0 + 15934 WT1 5524 TIP3 OH2 OT -0.834000 15.9994 0 + 15935 WT1 5524 TIP3 H1 HT 0.417000 1.0080 0 + 15936 WT1 5524 TIP3 H2 HT 0.417000 1.0080 0 + 15937 WT1 5525 TIP3 OH2 OT -0.834000 15.9994 0 + 15938 WT1 5525 TIP3 H1 HT 0.417000 1.0080 0 + 15939 WT1 5525 TIP3 H2 HT 0.417000 1.0080 0 + 15940 WT1 5526 TIP3 OH2 OT -0.834000 15.9994 0 + 15941 WT1 5526 TIP3 H1 HT 0.417000 1.0080 0 + 15942 WT1 5526 TIP3 H2 HT 0.417000 1.0080 0 + 15943 WT1 5527 TIP3 OH2 OT -0.834000 15.9994 0 + 15944 WT1 5527 TIP3 H1 HT 0.417000 1.0080 0 + 15945 WT1 5527 TIP3 H2 HT 0.417000 1.0080 0 + 15946 WT1 5529 TIP3 OH2 OT -0.834000 15.9994 0 + 15947 WT1 5529 TIP3 H1 HT 0.417000 1.0080 0 + 15948 WT1 5529 TIP3 H2 HT 0.417000 1.0080 0 + 15949 WT1 5533 TIP3 OH2 OT -0.834000 15.9994 0 + 15950 WT1 5533 TIP3 H1 HT 0.417000 1.0080 0 + 15951 WT1 5533 TIP3 H2 HT 0.417000 1.0080 0 + 15952 WT1 5536 TIP3 OH2 OT -0.834000 15.9994 0 + 15953 WT1 5536 TIP3 H1 HT 0.417000 1.0080 0 + 15954 WT1 5536 TIP3 H2 HT 0.417000 1.0080 0 + 15955 WT1 5538 TIP3 OH2 OT -0.834000 15.9994 0 + 15956 WT1 5538 TIP3 H1 HT 0.417000 1.0080 0 + 15957 WT1 5538 TIP3 H2 HT 0.417000 1.0080 0 + 15958 WT1 5539 TIP3 OH2 OT -0.834000 15.9994 0 + 15959 WT1 5539 TIP3 H1 HT 0.417000 1.0080 0 + 15960 WT1 5539 TIP3 H2 HT 0.417000 1.0080 0 + 15961 WT1 5540 TIP3 OH2 OT -0.834000 15.9994 0 + 15962 WT1 5540 TIP3 H1 HT 0.417000 1.0080 0 + 15963 WT1 5540 TIP3 H2 HT 0.417000 1.0080 0 + 15964 WT1 5541 TIP3 OH2 OT -0.834000 15.9994 0 + 15965 WT1 5541 TIP3 H1 HT 0.417000 1.0080 0 + 15966 WT1 5541 TIP3 H2 HT 0.417000 1.0080 0 + 15967 WT1 5542 TIP3 OH2 OT -0.834000 15.9994 0 + 15968 WT1 5542 TIP3 H1 HT 0.417000 1.0080 0 + 15969 WT1 5542 TIP3 H2 HT 0.417000 1.0080 0 + 15970 WT1 5543 TIP3 OH2 OT -0.834000 15.9994 0 + 15971 WT1 5543 TIP3 H1 HT 0.417000 1.0080 0 + 15972 WT1 5543 TIP3 H2 HT 0.417000 1.0080 0 + 15973 WT1 5544 TIP3 OH2 OT -0.834000 15.9994 0 + 15974 WT1 5544 TIP3 H1 HT 0.417000 1.0080 0 + 15975 WT1 5544 TIP3 H2 HT 0.417000 1.0080 0 + 15976 WT1 5545 TIP3 OH2 OT -0.834000 15.9994 0 + 15977 WT1 5545 TIP3 H1 HT 0.417000 1.0080 0 + 15978 WT1 5545 TIP3 H2 HT 0.417000 1.0080 0 + 15979 WT1 5546 TIP3 OH2 OT -0.834000 15.9994 0 + 15980 WT1 5546 TIP3 H1 HT 0.417000 1.0080 0 + 15981 WT1 5546 TIP3 H2 HT 0.417000 1.0080 0 + 15982 WT1 5547 TIP3 OH2 OT -0.834000 15.9994 0 + 15983 WT1 5547 TIP3 H1 HT 0.417000 1.0080 0 + 15984 WT1 5547 TIP3 H2 HT 0.417000 1.0080 0 + 15985 WT1 5548 TIP3 OH2 OT -0.834000 15.9994 0 + 15986 WT1 5548 TIP3 H1 HT 0.417000 1.0080 0 + 15987 WT1 5548 TIP3 H2 HT 0.417000 1.0080 0 + 15988 WT1 5550 TIP3 OH2 OT -0.834000 15.9994 0 + 15989 WT1 5550 TIP3 H1 HT 0.417000 1.0080 0 + 15990 WT1 5550 TIP3 H2 HT 0.417000 1.0080 0 + 15991 WT1 5551 TIP3 OH2 OT -0.834000 15.9994 0 + 15992 WT1 5551 TIP3 H1 HT 0.417000 1.0080 0 + 15993 WT1 5551 TIP3 H2 HT 0.417000 1.0080 0 + 15994 WT1 5552 TIP3 OH2 OT -0.834000 15.9994 0 + 15995 WT1 5552 TIP3 H1 HT 0.417000 1.0080 0 + 15996 WT1 5552 TIP3 H2 HT 0.417000 1.0080 0 + 15997 WT1 5553 TIP3 OH2 OT -0.834000 15.9994 0 + 15998 WT1 5553 TIP3 H1 HT 0.417000 1.0080 0 + 15999 WT1 5553 TIP3 H2 HT 0.417000 1.0080 0 + 16000 WT1 5556 TIP3 OH2 OT -0.834000 15.9994 0 + 16001 WT1 5556 TIP3 H1 HT 0.417000 1.0080 0 + 16002 WT1 5556 TIP3 H2 HT 0.417000 1.0080 0 + 16003 WT1 5558 TIP3 OH2 OT -0.834000 15.9994 0 + 16004 WT1 5558 TIP3 H1 HT 0.417000 1.0080 0 + 16005 WT1 5558 TIP3 H2 HT 0.417000 1.0080 0 + 16006 WT1 5561 TIP3 OH2 OT -0.834000 15.9994 0 + 16007 WT1 5561 TIP3 H1 HT 0.417000 1.0080 0 + 16008 WT1 5561 TIP3 H2 HT 0.417000 1.0080 0 + 16009 WT1 5562 TIP3 OH2 OT -0.834000 15.9994 0 + 16010 WT1 5562 TIP3 H1 HT 0.417000 1.0080 0 + 16011 WT1 5562 TIP3 H2 HT 0.417000 1.0080 0 + 16012 WT1 5564 TIP3 OH2 OT -0.834000 15.9994 0 + 16013 WT1 5564 TIP3 H1 HT 0.417000 1.0080 0 + 16014 WT1 5564 TIP3 H2 HT 0.417000 1.0080 0 + 16015 WT1 5565 TIP3 OH2 OT -0.834000 15.9994 0 + 16016 WT1 5565 TIP3 H1 HT 0.417000 1.0080 0 + 16017 WT1 5565 TIP3 H2 HT 0.417000 1.0080 0 + 16018 WT1 5566 TIP3 OH2 OT -0.834000 15.9994 0 + 16019 WT1 5566 TIP3 H1 HT 0.417000 1.0080 0 + 16020 WT1 5566 TIP3 H2 HT 0.417000 1.0080 0 + 16021 WT1 5567 TIP3 OH2 OT -0.834000 15.9994 0 + 16022 WT1 5567 TIP3 H1 HT 0.417000 1.0080 0 + 16023 WT1 5567 TIP3 H2 HT 0.417000 1.0080 0 + 16024 WT1 5568 TIP3 OH2 OT -0.834000 15.9994 0 + 16025 WT1 5568 TIP3 H1 HT 0.417000 1.0080 0 + 16026 WT1 5568 TIP3 H2 HT 0.417000 1.0080 0 + 16027 WT1 5569 TIP3 OH2 OT -0.834000 15.9994 0 + 16028 WT1 5569 TIP3 H1 HT 0.417000 1.0080 0 + 16029 WT1 5569 TIP3 H2 HT 0.417000 1.0080 0 + 16030 WT1 5571 TIP3 OH2 OT -0.834000 15.9994 0 + 16031 WT1 5571 TIP3 H1 HT 0.417000 1.0080 0 + 16032 WT1 5571 TIP3 H2 HT 0.417000 1.0080 0 + 16033 WT1 5573 TIP3 OH2 OT -0.834000 15.9994 0 + 16034 WT1 5573 TIP3 H1 HT 0.417000 1.0080 0 + 16035 WT1 5573 TIP3 H2 HT 0.417000 1.0080 0 + 16036 WT1 5576 TIP3 OH2 OT -0.834000 15.9994 0 + 16037 WT1 5576 TIP3 H1 HT 0.417000 1.0080 0 + 16038 WT1 5576 TIP3 H2 HT 0.417000 1.0080 0 + 16039 WT1 5577 TIP3 OH2 OT -0.834000 15.9994 0 + 16040 WT1 5577 TIP3 H1 HT 0.417000 1.0080 0 + 16041 WT1 5577 TIP3 H2 HT 0.417000 1.0080 0 + 16042 WT1 5578 TIP3 OH2 OT -0.834000 15.9994 0 + 16043 WT1 5578 TIP3 H1 HT 0.417000 1.0080 0 + 16044 WT1 5578 TIP3 H2 HT 0.417000 1.0080 0 + 16045 WT1 5579 TIP3 OH2 OT -0.834000 15.9994 0 + 16046 WT1 5579 TIP3 H1 HT 0.417000 1.0080 0 + 16047 WT1 5579 TIP3 H2 HT 0.417000 1.0080 0 + 16048 WT1 5580 TIP3 OH2 OT -0.834000 15.9994 0 + 16049 WT1 5580 TIP3 H1 HT 0.417000 1.0080 0 + 16050 WT1 5580 TIP3 H2 HT 0.417000 1.0080 0 + 16051 WT1 5581 TIP3 OH2 OT -0.834000 15.9994 0 + 16052 WT1 5581 TIP3 H1 HT 0.417000 1.0080 0 + 16053 WT1 5581 TIP3 H2 HT 0.417000 1.0080 0 + 16054 WT1 5582 TIP3 OH2 OT -0.834000 15.9994 0 + 16055 WT1 5582 TIP3 H1 HT 0.417000 1.0080 0 + 16056 WT1 5582 TIP3 H2 HT 0.417000 1.0080 0 + 16057 WT1 5583 TIP3 OH2 OT -0.834000 15.9994 0 + 16058 WT1 5583 TIP3 H1 HT 0.417000 1.0080 0 + 16059 WT1 5583 TIP3 H2 HT 0.417000 1.0080 0 + 16060 WT1 5584 TIP3 OH2 OT -0.834000 15.9994 0 + 16061 WT1 5584 TIP3 H1 HT 0.417000 1.0080 0 + 16062 WT1 5584 TIP3 H2 HT 0.417000 1.0080 0 + 16063 WT1 5585 TIP3 OH2 OT -0.834000 15.9994 0 + 16064 WT1 5585 TIP3 H1 HT 0.417000 1.0080 0 + 16065 WT1 5585 TIP3 H2 HT 0.417000 1.0080 0 + 16066 WT1 5586 TIP3 OH2 OT -0.834000 15.9994 0 + 16067 WT1 5586 TIP3 H1 HT 0.417000 1.0080 0 + 16068 WT1 5586 TIP3 H2 HT 0.417000 1.0080 0 + 16069 WT1 5587 TIP3 OH2 OT -0.834000 15.9994 0 + 16070 WT1 5587 TIP3 H1 HT 0.417000 1.0080 0 + 16071 WT1 5587 TIP3 H2 HT 0.417000 1.0080 0 + 16072 WT1 5588 TIP3 OH2 OT -0.834000 15.9994 0 + 16073 WT1 5588 TIP3 H1 HT 0.417000 1.0080 0 + 16074 WT1 5588 TIP3 H2 HT 0.417000 1.0080 0 + 16075 WT1 5589 TIP3 OH2 OT -0.834000 15.9994 0 + 16076 WT1 5589 TIP3 H1 HT 0.417000 1.0080 0 + 16077 WT1 5589 TIP3 H2 HT 0.417000 1.0080 0 + 16078 WT1 5590 TIP3 OH2 OT -0.834000 15.9994 0 + 16079 WT1 5590 TIP3 H1 HT 0.417000 1.0080 0 + 16080 WT1 5590 TIP3 H2 HT 0.417000 1.0080 0 + 16081 WT1 5591 TIP3 OH2 OT -0.834000 15.9994 0 + 16082 WT1 5591 TIP3 H1 HT 0.417000 1.0080 0 + 16083 WT1 5591 TIP3 H2 HT 0.417000 1.0080 0 + 16084 WT1 5592 TIP3 OH2 OT -0.834000 15.9994 0 + 16085 WT1 5592 TIP3 H1 HT 0.417000 1.0080 0 + 16086 WT1 5592 TIP3 H2 HT 0.417000 1.0080 0 + 16087 WT1 5593 TIP3 OH2 OT -0.834000 15.9994 0 + 16088 WT1 5593 TIP3 H1 HT 0.417000 1.0080 0 + 16089 WT1 5593 TIP3 H2 HT 0.417000 1.0080 0 + 16090 WT1 5595 TIP3 OH2 OT -0.834000 15.9994 0 + 16091 WT1 5595 TIP3 H1 HT 0.417000 1.0080 0 + 16092 WT1 5595 TIP3 H2 HT 0.417000 1.0080 0 + 16093 WT1 5596 TIP3 OH2 OT -0.834000 15.9994 0 + 16094 WT1 5596 TIP3 H1 HT 0.417000 1.0080 0 + 16095 WT1 5596 TIP3 H2 HT 0.417000 1.0080 0 + 16096 WT1 5597 TIP3 OH2 OT -0.834000 15.9994 0 + 16097 WT1 5597 TIP3 H1 HT 0.417000 1.0080 0 + 16098 WT1 5597 TIP3 H2 HT 0.417000 1.0080 0 + 16099 WT1 5598 TIP3 OH2 OT -0.834000 15.9994 0 + 16100 WT1 5598 TIP3 H1 HT 0.417000 1.0080 0 + 16101 WT1 5598 TIP3 H2 HT 0.417000 1.0080 0 + 16102 WT1 5600 TIP3 OH2 OT -0.834000 15.9994 0 + 16103 WT1 5600 TIP3 H1 HT 0.417000 1.0080 0 + 16104 WT1 5600 TIP3 H2 HT 0.417000 1.0080 0 + 16105 WT1 5601 TIP3 OH2 OT -0.834000 15.9994 0 + 16106 WT1 5601 TIP3 H1 HT 0.417000 1.0080 0 + 16107 WT1 5601 TIP3 H2 HT 0.417000 1.0080 0 + 16108 WT1 5602 TIP3 OH2 OT -0.834000 15.9994 0 + 16109 WT1 5602 TIP3 H1 HT 0.417000 1.0080 0 + 16110 WT1 5602 TIP3 H2 HT 0.417000 1.0080 0 + 16111 WT1 5603 TIP3 OH2 OT -0.834000 15.9994 0 + 16112 WT1 5603 TIP3 H1 HT 0.417000 1.0080 0 + 16113 WT1 5603 TIP3 H2 HT 0.417000 1.0080 0 + 16114 WT1 5604 TIP3 OH2 OT -0.834000 15.9994 0 + 16115 WT1 5604 TIP3 H1 HT 0.417000 1.0080 0 + 16116 WT1 5604 TIP3 H2 HT 0.417000 1.0080 0 + 16117 WT1 5605 TIP3 OH2 OT -0.834000 15.9994 0 + 16118 WT1 5605 TIP3 H1 HT 0.417000 1.0080 0 + 16119 WT1 5605 TIP3 H2 HT 0.417000 1.0080 0 + 16120 WT1 5606 TIP3 OH2 OT -0.834000 15.9994 0 + 16121 WT1 5606 TIP3 H1 HT 0.417000 1.0080 0 + 16122 WT1 5606 TIP3 H2 HT 0.417000 1.0080 0 + 16123 WT1 5607 TIP3 OH2 OT -0.834000 15.9994 0 + 16124 WT1 5607 TIP3 H1 HT 0.417000 1.0080 0 + 16125 WT1 5607 TIP3 H2 HT 0.417000 1.0080 0 + 16126 WT1 5608 TIP3 OH2 OT -0.834000 15.9994 0 + 16127 WT1 5608 TIP3 H1 HT 0.417000 1.0080 0 + 16128 WT1 5608 TIP3 H2 HT 0.417000 1.0080 0 + 16129 WT1 5609 TIP3 OH2 OT -0.834000 15.9994 0 + 16130 WT1 5609 TIP3 H1 HT 0.417000 1.0080 0 + 16131 WT1 5609 TIP3 H2 HT 0.417000 1.0080 0 + 16132 WT1 5610 TIP3 OH2 OT -0.834000 15.9994 0 + 16133 WT1 5610 TIP3 H1 HT 0.417000 1.0080 0 + 16134 WT1 5610 TIP3 H2 HT 0.417000 1.0080 0 + 16135 WT1 5611 TIP3 OH2 OT -0.834000 15.9994 0 + 16136 WT1 5611 TIP3 H1 HT 0.417000 1.0080 0 + 16137 WT1 5611 TIP3 H2 HT 0.417000 1.0080 0 + 16138 WT1 5612 TIP3 OH2 OT -0.834000 15.9994 0 + 16139 WT1 5612 TIP3 H1 HT 0.417000 1.0080 0 + 16140 WT1 5612 TIP3 H2 HT 0.417000 1.0080 0 + 16141 WT1 5614 TIP3 OH2 OT -0.834000 15.9994 0 + 16142 WT1 5614 TIP3 H1 HT 0.417000 1.0080 0 + 16143 WT1 5614 TIP3 H2 HT 0.417000 1.0080 0 + 16144 WT1 5615 TIP3 OH2 OT -0.834000 15.9994 0 + 16145 WT1 5615 TIP3 H1 HT 0.417000 1.0080 0 + 16146 WT1 5615 TIP3 H2 HT 0.417000 1.0080 0 + 16147 WT1 5616 TIP3 OH2 OT -0.834000 15.9994 0 + 16148 WT1 5616 TIP3 H1 HT 0.417000 1.0080 0 + 16149 WT1 5616 TIP3 H2 HT 0.417000 1.0080 0 + 16150 WT1 5618 TIP3 OH2 OT -0.834000 15.9994 0 + 16151 WT1 5618 TIP3 H1 HT 0.417000 1.0080 0 + 16152 WT1 5618 TIP3 H2 HT 0.417000 1.0080 0 + 16153 WT1 5619 TIP3 OH2 OT -0.834000 15.9994 0 + 16154 WT1 5619 TIP3 H1 HT 0.417000 1.0080 0 + 16155 WT1 5619 TIP3 H2 HT 0.417000 1.0080 0 + 16156 WT1 5620 TIP3 OH2 OT -0.834000 15.9994 0 + 16157 WT1 5620 TIP3 H1 HT 0.417000 1.0080 0 + 16158 WT1 5620 TIP3 H2 HT 0.417000 1.0080 0 + 16159 WT1 5621 TIP3 OH2 OT -0.834000 15.9994 0 + 16160 WT1 5621 TIP3 H1 HT 0.417000 1.0080 0 + 16161 WT1 5621 TIP3 H2 HT 0.417000 1.0080 0 + 16162 WT1 5622 TIP3 OH2 OT -0.834000 15.9994 0 + 16163 WT1 5622 TIP3 H1 HT 0.417000 1.0080 0 + 16164 WT1 5622 TIP3 H2 HT 0.417000 1.0080 0 + 16165 WT1 5623 TIP3 OH2 OT -0.834000 15.9994 0 + 16166 WT1 5623 TIP3 H1 HT 0.417000 1.0080 0 + 16167 WT1 5623 TIP3 H2 HT 0.417000 1.0080 0 + 16168 WT1 5624 TIP3 OH2 OT -0.834000 15.9994 0 + 16169 WT1 5624 TIP3 H1 HT 0.417000 1.0080 0 + 16170 WT1 5624 TIP3 H2 HT 0.417000 1.0080 0 + 16171 WT1 5625 TIP3 OH2 OT -0.834000 15.9994 0 + 16172 WT1 5625 TIP3 H1 HT 0.417000 1.0080 0 + 16173 WT1 5625 TIP3 H2 HT 0.417000 1.0080 0 + 16174 WT1 5626 TIP3 OH2 OT -0.834000 15.9994 0 + 16175 WT1 5626 TIP3 H1 HT 0.417000 1.0080 0 + 16176 WT1 5626 TIP3 H2 HT 0.417000 1.0080 0 + 16177 WT1 5627 TIP3 OH2 OT -0.834000 15.9994 0 + 16178 WT1 5627 TIP3 H1 HT 0.417000 1.0080 0 + 16179 WT1 5627 TIP3 H2 HT 0.417000 1.0080 0 + 16180 WT1 5628 TIP3 OH2 OT -0.834000 15.9994 0 + 16181 WT1 5628 TIP3 H1 HT 0.417000 1.0080 0 + 16182 WT1 5628 TIP3 H2 HT 0.417000 1.0080 0 + 16183 WT1 5629 TIP3 OH2 OT -0.834000 15.9994 0 + 16184 WT1 5629 TIP3 H1 HT 0.417000 1.0080 0 + 16185 WT1 5629 TIP3 H2 HT 0.417000 1.0080 0 + 16186 WT1 5630 TIP3 OH2 OT -0.834000 15.9994 0 + 16187 WT1 5630 TIP3 H1 HT 0.417000 1.0080 0 + 16188 WT1 5630 TIP3 H2 HT 0.417000 1.0080 0 + 16189 WT1 5631 TIP3 OH2 OT -0.834000 15.9994 0 + 16190 WT1 5631 TIP3 H1 HT 0.417000 1.0080 0 + 16191 WT1 5631 TIP3 H2 HT 0.417000 1.0080 0 + 16192 WT1 5632 TIP3 OH2 OT -0.834000 15.9994 0 + 16193 WT1 5632 TIP3 H1 HT 0.417000 1.0080 0 + 16194 WT1 5632 TIP3 H2 HT 0.417000 1.0080 0 + 16195 WT1 5633 TIP3 OH2 OT -0.834000 15.9994 0 + 16196 WT1 5633 TIP3 H1 HT 0.417000 1.0080 0 + 16197 WT1 5633 TIP3 H2 HT 0.417000 1.0080 0 + 16198 WT1 5634 TIP3 OH2 OT -0.834000 15.9994 0 + 16199 WT1 5634 TIP3 H1 HT 0.417000 1.0080 0 + 16200 WT1 5634 TIP3 H2 HT 0.417000 1.0080 0 + 16201 WT1 5635 TIP3 OH2 OT -0.834000 15.9994 0 + 16202 WT1 5635 TIP3 H1 HT 0.417000 1.0080 0 + 16203 WT1 5635 TIP3 H2 HT 0.417000 1.0080 0 + 16204 WT1 5636 TIP3 OH2 OT -0.834000 15.9994 0 + 16205 WT1 5636 TIP3 H1 HT 0.417000 1.0080 0 + 16206 WT1 5636 TIP3 H2 HT 0.417000 1.0080 0 + 16207 WT1 5637 TIP3 OH2 OT -0.834000 15.9994 0 + 16208 WT1 5637 TIP3 H1 HT 0.417000 1.0080 0 + 16209 WT1 5637 TIP3 H2 HT 0.417000 1.0080 0 + 16210 WT1 5638 TIP3 OH2 OT -0.834000 15.9994 0 + 16211 WT1 5638 TIP3 H1 HT 0.417000 1.0080 0 + 16212 WT1 5638 TIP3 H2 HT 0.417000 1.0080 0 + 16213 WT1 5640 TIP3 OH2 OT -0.834000 15.9994 0 + 16214 WT1 5640 TIP3 H1 HT 0.417000 1.0080 0 + 16215 WT1 5640 TIP3 H2 HT 0.417000 1.0080 0 + 16216 WT1 5641 TIP3 OH2 OT -0.834000 15.9994 0 + 16217 WT1 5641 TIP3 H1 HT 0.417000 1.0080 0 + 16218 WT1 5641 TIP3 H2 HT 0.417000 1.0080 0 + 16219 WT1 5642 TIP3 OH2 OT -0.834000 15.9994 0 + 16220 WT1 5642 TIP3 H1 HT 0.417000 1.0080 0 + 16221 WT1 5642 TIP3 H2 HT 0.417000 1.0080 0 + 16222 WT1 5643 TIP3 OH2 OT -0.834000 15.9994 0 + 16223 WT1 5643 TIP3 H1 HT 0.417000 1.0080 0 + 16224 WT1 5643 TIP3 H2 HT 0.417000 1.0080 0 + 16225 WT1 5644 TIP3 OH2 OT -0.834000 15.9994 0 + 16226 WT1 5644 TIP3 H1 HT 0.417000 1.0080 0 + 16227 WT1 5644 TIP3 H2 HT 0.417000 1.0080 0 + 16228 WT1 5645 TIP3 OH2 OT -0.834000 15.9994 0 + 16229 WT1 5645 TIP3 H1 HT 0.417000 1.0080 0 + 16230 WT1 5645 TIP3 H2 HT 0.417000 1.0080 0 + 16231 WT1 5646 TIP3 OH2 OT -0.834000 15.9994 0 + 16232 WT1 5646 TIP3 H1 HT 0.417000 1.0080 0 + 16233 WT1 5646 TIP3 H2 HT 0.417000 1.0080 0 + 16234 WT1 5647 TIP3 OH2 OT -0.834000 15.9994 0 + 16235 WT1 5647 TIP3 H1 HT 0.417000 1.0080 0 + 16236 WT1 5647 TIP3 H2 HT 0.417000 1.0080 0 + 16237 WT1 5648 TIP3 OH2 OT -0.834000 15.9994 0 + 16238 WT1 5648 TIP3 H1 HT 0.417000 1.0080 0 + 16239 WT1 5648 TIP3 H2 HT 0.417000 1.0080 0 + 16240 WT1 5649 TIP3 OH2 OT -0.834000 15.9994 0 + 16241 WT1 5649 TIP3 H1 HT 0.417000 1.0080 0 + 16242 WT1 5649 TIP3 H2 HT 0.417000 1.0080 0 + 16243 WT1 5650 TIP3 OH2 OT -0.834000 15.9994 0 + 16244 WT1 5650 TIP3 H1 HT 0.417000 1.0080 0 + 16245 WT1 5650 TIP3 H2 HT 0.417000 1.0080 0 + 16246 WT1 5651 TIP3 OH2 OT -0.834000 15.9994 0 + 16247 WT1 5651 TIP3 H1 HT 0.417000 1.0080 0 + 16248 WT1 5651 TIP3 H2 HT 0.417000 1.0080 0 + 16249 WT1 5652 TIP3 OH2 OT -0.834000 15.9994 0 + 16250 WT1 5652 TIP3 H1 HT 0.417000 1.0080 0 + 16251 WT1 5652 TIP3 H2 HT 0.417000 1.0080 0 + 16252 WT1 5653 TIP3 OH2 OT -0.834000 15.9994 0 + 16253 WT1 5653 TIP3 H1 HT 0.417000 1.0080 0 + 16254 WT1 5653 TIP3 H2 HT 0.417000 1.0080 0 + 16255 WT1 5654 TIP3 OH2 OT -0.834000 15.9994 0 + 16256 WT1 5654 TIP3 H1 HT 0.417000 1.0080 0 + 16257 WT1 5654 TIP3 H2 HT 0.417000 1.0080 0 + 16258 WT1 5655 TIP3 OH2 OT -0.834000 15.9994 0 + 16259 WT1 5655 TIP3 H1 HT 0.417000 1.0080 0 + 16260 WT1 5655 TIP3 H2 HT 0.417000 1.0080 0 + 16261 WT1 5656 TIP3 OH2 OT -0.834000 15.9994 0 + 16262 WT1 5656 TIP3 H1 HT 0.417000 1.0080 0 + 16263 WT1 5656 TIP3 H2 HT 0.417000 1.0080 0 + 16264 WT1 5657 TIP3 OH2 OT -0.834000 15.9994 0 + 16265 WT1 5657 TIP3 H1 HT 0.417000 1.0080 0 + 16266 WT1 5657 TIP3 H2 HT 0.417000 1.0080 0 + 16267 WT1 5658 TIP3 OH2 OT -0.834000 15.9994 0 + 16268 WT1 5658 TIP3 H1 HT 0.417000 1.0080 0 + 16269 WT1 5658 TIP3 H2 HT 0.417000 1.0080 0 + 16270 WT1 5659 TIP3 OH2 OT -0.834000 15.9994 0 + 16271 WT1 5659 TIP3 H1 HT 0.417000 1.0080 0 + 16272 WT1 5659 TIP3 H2 HT 0.417000 1.0080 0 + 16273 WT1 5660 TIP3 OH2 OT -0.834000 15.9994 0 + 16274 WT1 5660 TIP3 H1 HT 0.417000 1.0080 0 + 16275 WT1 5660 TIP3 H2 HT 0.417000 1.0080 0 + 16276 WT1 5661 TIP3 OH2 OT -0.834000 15.9994 0 + 16277 WT1 5661 TIP3 H1 HT 0.417000 1.0080 0 + 16278 WT1 5661 TIP3 H2 HT 0.417000 1.0080 0 + 16279 WT1 5662 TIP3 OH2 OT -0.834000 15.9994 0 + 16280 WT1 5662 TIP3 H1 HT 0.417000 1.0080 0 + 16281 WT1 5662 TIP3 H2 HT 0.417000 1.0080 0 + 16282 WT1 5663 TIP3 OH2 OT -0.834000 15.9994 0 + 16283 WT1 5663 TIP3 H1 HT 0.417000 1.0080 0 + 16284 WT1 5663 TIP3 H2 HT 0.417000 1.0080 0 + 16285 WT1 5664 TIP3 OH2 OT -0.834000 15.9994 0 + 16286 WT1 5664 TIP3 H1 HT 0.417000 1.0080 0 + 16287 WT1 5664 TIP3 H2 HT 0.417000 1.0080 0 + 16288 WT1 5665 TIP3 OH2 OT -0.834000 15.9994 0 + 16289 WT1 5665 TIP3 H1 HT 0.417000 1.0080 0 + 16290 WT1 5665 TIP3 H2 HT 0.417000 1.0080 0 + 16291 WT1 5666 TIP3 OH2 OT -0.834000 15.9994 0 + 16292 WT1 5666 TIP3 H1 HT 0.417000 1.0080 0 + 16293 WT1 5666 TIP3 H2 HT 0.417000 1.0080 0 + 16294 WT1 5668 TIP3 OH2 OT -0.834000 15.9994 0 + 16295 WT1 5668 TIP3 H1 HT 0.417000 1.0080 0 + 16296 WT1 5668 TIP3 H2 HT 0.417000 1.0080 0 + 16297 WT1 5669 TIP3 OH2 OT -0.834000 15.9994 0 + 16298 WT1 5669 TIP3 H1 HT 0.417000 1.0080 0 + 16299 WT1 5669 TIP3 H2 HT 0.417000 1.0080 0 + 16300 WT1 5670 TIP3 OH2 OT -0.834000 15.9994 0 + 16301 WT1 5670 TIP3 H1 HT 0.417000 1.0080 0 + 16302 WT1 5670 TIP3 H2 HT 0.417000 1.0080 0 + 16303 WT1 5671 TIP3 OH2 OT -0.834000 15.9994 0 + 16304 WT1 5671 TIP3 H1 HT 0.417000 1.0080 0 + 16305 WT1 5671 TIP3 H2 HT 0.417000 1.0080 0 + 16306 WT1 5673 TIP3 OH2 OT -0.834000 15.9994 0 + 16307 WT1 5673 TIP3 H1 HT 0.417000 1.0080 0 + 16308 WT1 5673 TIP3 H2 HT 0.417000 1.0080 0 + 16309 WT1 5674 TIP3 OH2 OT -0.834000 15.9994 0 + 16310 WT1 5674 TIP3 H1 HT 0.417000 1.0080 0 + 16311 WT1 5674 TIP3 H2 HT 0.417000 1.0080 0 + 16312 WT1 5675 TIP3 OH2 OT -0.834000 15.9994 0 + 16313 WT1 5675 TIP3 H1 HT 0.417000 1.0080 0 + 16314 WT1 5675 TIP3 H2 HT 0.417000 1.0080 0 + 16315 WT1 5676 TIP3 OH2 OT -0.834000 15.9994 0 + 16316 WT1 5676 TIP3 H1 HT 0.417000 1.0080 0 + 16317 WT1 5676 TIP3 H2 HT 0.417000 1.0080 0 + 16318 WT1 5677 TIP3 OH2 OT -0.834000 15.9994 0 + 16319 WT1 5677 TIP3 H1 HT 0.417000 1.0080 0 + 16320 WT1 5677 TIP3 H2 HT 0.417000 1.0080 0 + 16321 WT1 5678 TIP3 OH2 OT -0.834000 15.9994 0 + 16322 WT1 5678 TIP3 H1 HT 0.417000 1.0080 0 + 16323 WT1 5678 TIP3 H2 HT 0.417000 1.0080 0 + 16324 WT1 5679 TIP3 OH2 OT -0.834000 15.9994 0 + 16325 WT1 5679 TIP3 H1 HT 0.417000 1.0080 0 + 16326 WT1 5679 TIP3 H2 HT 0.417000 1.0080 0 + 16327 WT1 5680 TIP3 OH2 OT -0.834000 15.9994 0 + 16328 WT1 5680 TIP3 H1 HT 0.417000 1.0080 0 + 16329 WT1 5680 TIP3 H2 HT 0.417000 1.0080 0 + 16330 WT1 5682 TIP3 OH2 OT -0.834000 15.9994 0 + 16331 WT1 5682 TIP3 H1 HT 0.417000 1.0080 0 + 16332 WT1 5682 TIP3 H2 HT 0.417000 1.0080 0 + 16333 WT1 5683 TIP3 OH2 OT -0.834000 15.9994 0 + 16334 WT1 5683 TIP3 H1 HT 0.417000 1.0080 0 + 16335 WT1 5683 TIP3 H2 HT 0.417000 1.0080 0 + 16336 WT1 5684 TIP3 OH2 OT -0.834000 15.9994 0 + 16337 WT1 5684 TIP3 H1 HT 0.417000 1.0080 0 + 16338 WT1 5684 TIP3 H2 HT 0.417000 1.0080 0 + 16339 WT1 5685 TIP3 OH2 OT -0.834000 15.9994 0 + 16340 WT1 5685 TIP3 H1 HT 0.417000 1.0080 0 + 16341 WT1 5685 TIP3 H2 HT 0.417000 1.0080 0 + 16342 WT1 5686 TIP3 OH2 OT -0.834000 15.9994 0 + 16343 WT1 5686 TIP3 H1 HT 0.417000 1.0080 0 + 16344 WT1 5686 TIP3 H2 HT 0.417000 1.0080 0 + 16345 WT1 5687 TIP3 OH2 OT -0.834000 15.9994 0 + 16346 WT1 5687 TIP3 H1 HT 0.417000 1.0080 0 + 16347 WT1 5687 TIP3 H2 HT 0.417000 1.0080 0 + 16348 WT1 5688 TIP3 OH2 OT -0.834000 15.9994 0 + 16349 WT1 5688 TIP3 H1 HT 0.417000 1.0080 0 + 16350 WT1 5688 TIP3 H2 HT 0.417000 1.0080 0 + 16351 WT1 5690 TIP3 OH2 OT -0.834000 15.9994 0 + 16352 WT1 5690 TIP3 H1 HT 0.417000 1.0080 0 + 16353 WT1 5690 TIP3 H2 HT 0.417000 1.0080 0 + 16354 WT1 5691 TIP3 OH2 OT -0.834000 15.9994 0 + 16355 WT1 5691 TIP3 H1 HT 0.417000 1.0080 0 + 16356 WT1 5691 TIP3 H2 HT 0.417000 1.0080 0 + 16357 WT1 5692 TIP3 OH2 OT -0.834000 15.9994 0 + 16358 WT1 5692 TIP3 H1 HT 0.417000 1.0080 0 + 16359 WT1 5692 TIP3 H2 HT 0.417000 1.0080 0 + 16360 WT1 5693 TIP3 OH2 OT -0.834000 15.9994 0 + 16361 WT1 5693 TIP3 H1 HT 0.417000 1.0080 0 + 16362 WT1 5693 TIP3 H2 HT 0.417000 1.0080 0 + 16363 WT1 5694 TIP3 OH2 OT -0.834000 15.9994 0 + 16364 WT1 5694 TIP3 H1 HT 0.417000 1.0080 0 + 16365 WT1 5694 TIP3 H2 HT 0.417000 1.0080 0 + 16366 WT1 5695 TIP3 OH2 OT -0.834000 15.9994 0 + 16367 WT1 5695 TIP3 H1 HT 0.417000 1.0080 0 + 16368 WT1 5695 TIP3 H2 HT 0.417000 1.0080 0 + 16369 WT1 5696 TIP3 OH2 OT -0.834000 15.9994 0 + 16370 WT1 5696 TIP3 H1 HT 0.417000 1.0080 0 + 16371 WT1 5696 TIP3 H2 HT 0.417000 1.0080 0 + 16372 WT1 5697 TIP3 OH2 OT -0.834000 15.9994 0 + 16373 WT1 5697 TIP3 H1 HT 0.417000 1.0080 0 + 16374 WT1 5697 TIP3 H2 HT 0.417000 1.0080 0 + 16375 WT1 5698 TIP3 OH2 OT -0.834000 15.9994 0 + 16376 WT1 5698 TIP3 H1 HT 0.417000 1.0080 0 + 16377 WT1 5698 TIP3 H2 HT 0.417000 1.0080 0 + 16378 WT1 5699 TIP3 OH2 OT -0.834000 15.9994 0 + 16379 WT1 5699 TIP3 H1 HT 0.417000 1.0080 0 + 16380 WT1 5699 TIP3 H2 HT 0.417000 1.0080 0 + 16381 WT1 5700 TIP3 OH2 OT -0.834000 15.9994 0 + 16382 WT1 5700 TIP3 H1 HT 0.417000 1.0080 0 + 16383 WT1 5700 TIP3 H2 HT 0.417000 1.0080 0 + 16384 WT1 5701 TIP3 OH2 OT -0.834000 15.9994 0 + 16385 WT1 5701 TIP3 H1 HT 0.417000 1.0080 0 + 16386 WT1 5701 TIP3 H2 HT 0.417000 1.0080 0 + 16387 WT1 5702 TIP3 OH2 OT -0.834000 15.9994 0 + 16388 WT1 5702 TIP3 H1 HT 0.417000 1.0080 0 + 16389 WT1 5702 TIP3 H2 HT 0.417000 1.0080 0 + 16390 WT1 5703 TIP3 OH2 OT -0.834000 15.9994 0 + 16391 WT1 5703 TIP3 H1 HT 0.417000 1.0080 0 + 16392 WT1 5703 TIP3 H2 HT 0.417000 1.0080 0 + 16393 WT1 5704 TIP3 OH2 OT -0.834000 15.9994 0 + 16394 WT1 5704 TIP3 H1 HT 0.417000 1.0080 0 + 16395 WT1 5704 TIP3 H2 HT 0.417000 1.0080 0 + 16396 WT1 5705 TIP3 OH2 OT -0.834000 15.9994 0 + 16397 WT1 5705 TIP3 H1 HT 0.417000 1.0080 0 + 16398 WT1 5705 TIP3 H2 HT 0.417000 1.0080 0 + 16399 WT1 5706 TIP3 OH2 OT -0.834000 15.9994 0 + 16400 WT1 5706 TIP3 H1 HT 0.417000 1.0080 0 + 16401 WT1 5706 TIP3 H2 HT 0.417000 1.0080 0 + 16402 WT1 5707 TIP3 OH2 OT -0.834000 15.9994 0 + 16403 WT1 5707 TIP3 H1 HT 0.417000 1.0080 0 + 16404 WT1 5707 TIP3 H2 HT 0.417000 1.0080 0 + 16405 WT1 5708 TIP3 OH2 OT -0.834000 15.9994 0 + 16406 WT1 5708 TIP3 H1 HT 0.417000 1.0080 0 + 16407 WT1 5708 TIP3 H2 HT 0.417000 1.0080 0 + 16408 WT1 5709 TIP3 OH2 OT -0.834000 15.9994 0 + 16409 WT1 5709 TIP3 H1 HT 0.417000 1.0080 0 + 16410 WT1 5709 TIP3 H2 HT 0.417000 1.0080 0 + 16411 WT1 5710 TIP3 OH2 OT -0.834000 15.9994 0 + 16412 WT1 5710 TIP3 H1 HT 0.417000 1.0080 0 + 16413 WT1 5710 TIP3 H2 HT 0.417000 1.0080 0 + 16414 WT1 5711 TIP3 OH2 OT -0.834000 15.9994 0 + 16415 WT1 5711 TIP3 H1 HT 0.417000 1.0080 0 + 16416 WT1 5711 TIP3 H2 HT 0.417000 1.0080 0 + 16417 WT1 5712 TIP3 OH2 OT -0.834000 15.9994 0 + 16418 WT1 5712 TIP3 H1 HT 0.417000 1.0080 0 + 16419 WT1 5712 TIP3 H2 HT 0.417000 1.0080 0 + 16420 WT1 5713 TIP3 OH2 OT -0.834000 15.9994 0 + 16421 WT1 5713 TIP3 H1 HT 0.417000 1.0080 0 + 16422 WT1 5713 TIP3 H2 HT 0.417000 1.0080 0 + 16423 WT1 5714 TIP3 OH2 OT -0.834000 15.9994 0 + 16424 WT1 5714 TIP3 H1 HT 0.417000 1.0080 0 + 16425 WT1 5714 TIP3 H2 HT 0.417000 1.0080 0 + 16426 WT1 5716 TIP3 OH2 OT -0.834000 15.9994 0 + 16427 WT1 5716 TIP3 H1 HT 0.417000 1.0080 0 + 16428 WT1 5716 TIP3 H2 HT 0.417000 1.0080 0 + 16429 WT1 5717 TIP3 OH2 OT -0.834000 15.9994 0 + 16430 WT1 5717 TIP3 H1 HT 0.417000 1.0080 0 + 16431 WT1 5717 TIP3 H2 HT 0.417000 1.0080 0 + 16432 WT1 5718 TIP3 OH2 OT -0.834000 15.9994 0 + 16433 WT1 5718 TIP3 H1 HT 0.417000 1.0080 0 + 16434 WT1 5718 TIP3 H2 HT 0.417000 1.0080 0 + 16435 WT1 5719 TIP3 OH2 OT -0.834000 15.9994 0 + 16436 WT1 5719 TIP3 H1 HT 0.417000 1.0080 0 + 16437 WT1 5719 TIP3 H2 HT 0.417000 1.0080 0 + 16438 WT1 5720 TIP3 OH2 OT -0.834000 15.9994 0 + 16439 WT1 5720 TIP3 H1 HT 0.417000 1.0080 0 + 16440 WT1 5720 TIP3 H2 HT 0.417000 1.0080 0 + 16441 WT1 5721 TIP3 OH2 OT -0.834000 15.9994 0 + 16442 WT1 5721 TIP3 H1 HT 0.417000 1.0080 0 + 16443 WT1 5721 TIP3 H2 HT 0.417000 1.0080 0 + 16444 WT1 5722 TIP3 OH2 OT -0.834000 15.9994 0 + 16445 WT1 5722 TIP3 H1 HT 0.417000 1.0080 0 + 16446 WT1 5722 TIP3 H2 HT 0.417000 1.0080 0 + 16447 WT1 5723 TIP3 OH2 OT -0.834000 15.9994 0 + 16448 WT1 5723 TIP3 H1 HT 0.417000 1.0080 0 + 16449 WT1 5723 TIP3 H2 HT 0.417000 1.0080 0 + 16450 WT1 5724 TIP3 OH2 OT -0.834000 15.9994 0 + 16451 WT1 5724 TIP3 H1 HT 0.417000 1.0080 0 + 16452 WT1 5724 TIP3 H2 HT 0.417000 1.0080 0 + 16453 WT1 5725 TIP3 OH2 OT -0.834000 15.9994 0 + 16454 WT1 5725 TIP3 H1 HT 0.417000 1.0080 0 + 16455 WT1 5725 TIP3 H2 HT 0.417000 1.0080 0 + 16456 WT1 5726 TIP3 OH2 OT -0.834000 15.9994 0 + 16457 WT1 5726 TIP3 H1 HT 0.417000 1.0080 0 + 16458 WT1 5726 TIP3 H2 HT 0.417000 1.0080 0 + 16459 WT1 5727 TIP3 OH2 OT -0.834000 15.9994 0 + 16460 WT1 5727 TIP3 H1 HT 0.417000 1.0080 0 + 16461 WT1 5727 TIP3 H2 HT 0.417000 1.0080 0 + 16462 WT1 5728 TIP3 OH2 OT -0.834000 15.9994 0 + 16463 WT1 5728 TIP3 H1 HT 0.417000 1.0080 0 + 16464 WT1 5728 TIP3 H2 HT 0.417000 1.0080 0 + 16465 WT1 5729 TIP3 OH2 OT -0.834000 15.9994 0 + 16466 WT1 5729 TIP3 H1 HT 0.417000 1.0080 0 + 16467 WT1 5729 TIP3 H2 HT 0.417000 1.0080 0 + 16468 WT1 5730 TIP3 OH2 OT -0.834000 15.9994 0 + 16469 WT1 5730 TIP3 H1 HT 0.417000 1.0080 0 + 16470 WT1 5730 TIP3 H2 HT 0.417000 1.0080 0 + 16471 WT1 5731 TIP3 OH2 OT -0.834000 15.9994 0 + 16472 WT1 5731 TIP3 H1 HT 0.417000 1.0080 0 + 16473 WT1 5731 TIP3 H2 HT 0.417000 1.0080 0 + 16474 WT1 5732 TIP3 OH2 OT -0.834000 15.9994 0 + 16475 WT1 5732 TIP3 H1 HT 0.417000 1.0080 0 + 16476 WT1 5732 TIP3 H2 HT 0.417000 1.0080 0 + 16477 WT1 5733 TIP3 OH2 OT -0.834000 15.9994 0 + 16478 WT1 5733 TIP3 H1 HT 0.417000 1.0080 0 + 16479 WT1 5733 TIP3 H2 HT 0.417000 1.0080 0 + 16480 WT1 5734 TIP3 OH2 OT -0.834000 15.9994 0 + 16481 WT1 5734 TIP3 H1 HT 0.417000 1.0080 0 + 16482 WT1 5734 TIP3 H2 HT 0.417000 1.0080 0 + 16483 WT1 5735 TIP3 OH2 OT -0.834000 15.9994 0 + 16484 WT1 5735 TIP3 H1 HT 0.417000 1.0080 0 + 16485 WT1 5735 TIP3 H2 HT 0.417000 1.0080 0 + 16486 WT1 5736 TIP3 OH2 OT -0.834000 15.9994 0 + 16487 WT1 5736 TIP3 H1 HT 0.417000 1.0080 0 + 16488 WT1 5736 TIP3 H2 HT 0.417000 1.0080 0 + 16489 WT1 5737 TIP3 OH2 OT -0.834000 15.9994 0 + 16490 WT1 5737 TIP3 H1 HT 0.417000 1.0080 0 + 16491 WT1 5737 TIP3 H2 HT 0.417000 1.0080 0 + 16492 WT1 5738 TIP3 OH2 OT -0.834000 15.9994 0 + 16493 WT1 5738 TIP3 H1 HT 0.417000 1.0080 0 + 16494 WT1 5738 TIP3 H2 HT 0.417000 1.0080 0 + 16495 WT1 5739 TIP3 OH2 OT -0.834000 15.9994 0 + 16496 WT1 5739 TIP3 H1 HT 0.417000 1.0080 0 + 16497 WT1 5739 TIP3 H2 HT 0.417000 1.0080 0 + 16498 WT1 5740 TIP3 OH2 OT -0.834000 15.9994 0 + 16499 WT1 5740 TIP3 H1 HT 0.417000 1.0080 0 + 16500 WT1 5740 TIP3 H2 HT 0.417000 1.0080 0 + 16501 WT1 5741 TIP3 OH2 OT -0.834000 15.9994 0 + 16502 WT1 5741 TIP3 H1 HT 0.417000 1.0080 0 + 16503 WT1 5741 TIP3 H2 HT 0.417000 1.0080 0 + 16504 WT1 5742 TIP3 OH2 OT -0.834000 15.9994 0 + 16505 WT1 5742 TIP3 H1 HT 0.417000 1.0080 0 + 16506 WT1 5742 TIP3 H2 HT 0.417000 1.0080 0 + 16507 WT1 5743 TIP3 OH2 OT -0.834000 15.9994 0 + 16508 WT1 5743 TIP3 H1 HT 0.417000 1.0080 0 + 16509 WT1 5743 TIP3 H2 HT 0.417000 1.0080 0 + 16510 WT1 5744 TIP3 OH2 OT -0.834000 15.9994 0 + 16511 WT1 5744 TIP3 H1 HT 0.417000 1.0080 0 + 16512 WT1 5744 TIP3 H2 HT 0.417000 1.0080 0 + 16513 WT1 5745 TIP3 OH2 OT -0.834000 15.9994 0 + 16514 WT1 5745 TIP3 H1 HT 0.417000 1.0080 0 + 16515 WT1 5745 TIP3 H2 HT 0.417000 1.0080 0 + 16516 WT1 5746 TIP3 OH2 OT -0.834000 15.9994 0 + 16517 WT1 5746 TIP3 H1 HT 0.417000 1.0080 0 + 16518 WT1 5746 TIP3 H2 HT 0.417000 1.0080 0 + 16519 WT1 5747 TIP3 OH2 OT -0.834000 15.9994 0 + 16520 WT1 5747 TIP3 H1 HT 0.417000 1.0080 0 + 16521 WT1 5747 TIP3 H2 HT 0.417000 1.0080 0 + 16522 WT1 5748 TIP3 OH2 OT -0.834000 15.9994 0 + 16523 WT1 5748 TIP3 H1 HT 0.417000 1.0080 0 + 16524 WT1 5748 TIP3 H2 HT 0.417000 1.0080 0 + 16525 WT1 5749 TIP3 OH2 OT -0.834000 15.9994 0 + 16526 WT1 5749 TIP3 H1 HT 0.417000 1.0080 0 + 16527 WT1 5749 TIP3 H2 HT 0.417000 1.0080 0 + 16528 WT1 5750 TIP3 OH2 OT -0.834000 15.9994 0 + 16529 WT1 5750 TIP3 H1 HT 0.417000 1.0080 0 + 16530 WT1 5750 TIP3 H2 HT 0.417000 1.0080 0 + 16531 WT1 5751 TIP3 OH2 OT -0.834000 15.9994 0 + 16532 WT1 5751 TIP3 H1 HT 0.417000 1.0080 0 + 16533 WT1 5751 TIP3 H2 HT 0.417000 1.0080 0 + 16534 WT1 5752 TIP3 OH2 OT -0.834000 15.9994 0 + 16535 WT1 5752 TIP3 H1 HT 0.417000 1.0080 0 + 16536 WT1 5752 TIP3 H2 HT 0.417000 1.0080 0 + 16537 WT1 5753 TIP3 OH2 OT -0.834000 15.9994 0 + 16538 WT1 5753 TIP3 H1 HT 0.417000 1.0080 0 + 16539 WT1 5753 TIP3 H2 HT 0.417000 1.0080 0 + 16540 WT1 5754 TIP3 OH2 OT -0.834000 15.9994 0 + 16541 WT1 5754 TIP3 H1 HT 0.417000 1.0080 0 + 16542 WT1 5754 TIP3 H2 HT 0.417000 1.0080 0 + 16543 WT1 5755 TIP3 OH2 OT -0.834000 15.9994 0 + 16544 WT1 5755 TIP3 H1 HT 0.417000 1.0080 0 + 16545 WT1 5755 TIP3 H2 HT 0.417000 1.0080 0 + 16546 WT1 5756 TIP3 OH2 OT -0.834000 15.9994 0 + 16547 WT1 5756 TIP3 H1 HT 0.417000 1.0080 0 + 16548 WT1 5756 TIP3 H2 HT 0.417000 1.0080 0 + 16549 WT1 5757 TIP3 OH2 OT -0.834000 15.9994 0 + 16550 WT1 5757 TIP3 H1 HT 0.417000 1.0080 0 + 16551 WT1 5757 TIP3 H2 HT 0.417000 1.0080 0 + 16552 WT1 5758 TIP3 OH2 OT -0.834000 15.9994 0 + 16553 WT1 5758 TIP3 H1 HT 0.417000 1.0080 0 + 16554 WT1 5758 TIP3 H2 HT 0.417000 1.0080 0 + 16555 WT1 5759 TIP3 OH2 OT -0.834000 15.9994 0 + 16556 WT1 5759 TIP3 H1 HT 0.417000 1.0080 0 + 16557 WT1 5759 TIP3 H2 HT 0.417000 1.0080 0 + 16558 WT1 5760 TIP3 OH2 OT -0.834000 15.9994 0 + 16559 WT1 5760 TIP3 H1 HT 0.417000 1.0080 0 + 16560 WT1 5760 TIP3 H2 HT 0.417000 1.0080 0 + 16561 WT1 5761 TIP3 OH2 OT -0.834000 15.9994 0 + 16562 WT1 5761 TIP3 H1 HT 0.417000 1.0080 0 + 16563 WT1 5761 TIP3 H2 HT 0.417000 1.0080 0 + 16564 WT1 5762 TIP3 OH2 OT -0.834000 15.9994 0 + 16565 WT1 5762 TIP3 H1 HT 0.417000 1.0080 0 + 16566 WT1 5762 TIP3 H2 HT 0.417000 1.0080 0 + 16567 WT1 5763 TIP3 OH2 OT -0.834000 15.9994 0 + 16568 WT1 5763 TIP3 H1 HT 0.417000 1.0080 0 + 16569 WT1 5763 TIP3 H2 HT 0.417000 1.0080 0 + 16570 WT1 5764 TIP3 OH2 OT -0.834000 15.9994 0 + 16571 WT1 5764 TIP3 H1 HT 0.417000 1.0080 0 + 16572 WT1 5764 TIP3 H2 HT 0.417000 1.0080 0 + 16573 WT1 5765 TIP3 OH2 OT -0.834000 15.9994 0 + 16574 WT1 5765 TIP3 H1 HT 0.417000 1.0080 0 + 16575 WT1 5765 TIP3 H2 HT 0.417000 1.0080 0 + 16576 WT1 5766 TIP3 OH2 OT -0.834000 15.9994 0 + 16577 WT1 5766 TIP3 H1 HT 0.417000 1.0080 0 + 16578 WT1 5766 TIP3 H2 HT 0.417000 1.0080 0 + 16579 WT1 5767 TIP3 OH2 OT -0.834000 15.9994 0 + 16580 WT1 5767 TIP3 H1 HT 0.417000 1.0080 0 + 16581 WT1 5767 TIP3 H2 HT 0.417000 1.0080 0 + 16582 WT1 5768 TIP3 OH2 OT -0.834000 15.9994 0 + 16583 WT1 5768 TIP3 H1 HT 0.417000 1.0080 0 + 16584 WT1 5768 TIP3 H2 HT 0.417000 1.0080 0 + 16585 WT1 5769 TIP3 OH2 OT -0.834000 15.9994 0 + 16586 WT1 5769 TIP3 H1 HT 0.417000 1.0080 0 + 16587 WT1 5769 TIP3 H2 HT 0.417000 1.0080 0 + 16588 WT1 5770 TIP3 OH2 OT -0.834000 15.9994 0 + 16589 WT1 5770 TIP3 H1 HT 0.417000 1.0080 0 + 16590 WT1 5770 TIP3 H2 HT 0.417000 1.0080 0 + 16591 WT1 5771 TIP3 OH2 OT -0.834000 15.9994 0 + 16592 WT1 5771 TIP3 H1 HT 0.417000 1.0080 0 + 16593 WT1 5771 TIP3 H2 HT 0.417000 1.0080 0 + 16594 WT1 5772 TIP3 OH2 OT -0.834000 15.9994 0 + 16595 WT1 5772 TIP3 H1 HT 0.417000 1.0080 0 + 16596 WT1 5772 TIP3 H2 HT 0.417000 1.0080 0 + 16597 WT1 5774 TIP3 OH2 OT -0.834000 15.9994 0 + 16598 WT1 5774 TIP3 H1 HT 0.417000 1.0080 0 + 16599 WT1 5774 TIP3 H2 HT 0.417000 1.0080 0 + 16600 WT1 5775 TIP3 OH2 OT -0.834000 15.9994 0 + 16601 WT1 5775 TIP3 H1 HT 0.417000 1.0080 0 + 16602 WT1 5775 TIP3 H2 HT 0.417000 1.0080 0 + 16603 WT1 5776 TIP3 OH2 OT -0.834000 15.9994 0 + 16604 WT1 5776 TIP3 H1 HT 0.417000 1.0080 0 + 16605 WT1 5776 TIP3 H2 HT 0.417000 1.0080 0 + 16606 WT1 5777 TIP3 OH2 OT -0.834000 15.9994 0 + 16607 WT1 5777 TIP3 H1 HT 0.417000 1.0080 0 + 16608 WT1 5777 TIP3 H2 HT 0.417000 1.0080 0 + 16609 WT1 5778 TIP3 OH2 OT -0.834000 15.9994 0 + 16610 WT1 5778 TIP3 H1 HT 0.417000 1.0080 0 + 16611 WT1 5778 TIP3 H2 HT 0.417000 1.0080 0 + 16612 WT1 5779 TIP3 OH2 OT -0.834000 15.9994 0 + 16613 WT1 5779 TIP3 H1 HT 0.417000 1.0080 0 + 16614 WT1 5779 TIP3 H2 HT 0.417000 1.0080 0 + 16615 WT1 5780 TIP3 OH2 OT -0.834000 15.9994 0 + 16616 WT1 5780 TIP3 H1 HT 0.417000 1.0080 0 + 16617 WT1 5780 TIP3 H2 HT 0.417000 1.0080 0 + 16618 WT1 5781 TIP3 OH2 OT -0.834000 15.9994 0 + 16619 WT1 5781 TIP3 H1 HT 0.417000 1.0080 0 + 16620 WT1 5781 TIP3 H2 HT 0.417000 1.0080 0 + 16621 WT1 5782 TIP3 OH2 OT -0.834000 15.9994 0 + 16622 WT1 5782 TIP3 H1 HT 0.417000 1.0080 0 + 16623 WT1 5782 TIP3 H2 HT 0.417000 1.0080 0 + 16624 WT1 5783 TIP3 OH2 OT -0.834000 15.9994 0 + 16625 WT1 5783 TIP3 H1 HT 0.417000 1.0080 0 + 16626 WT1 5783 TIP3 H2 HT 0.417000 1.0080 0 + 16627 WT1 5784 TIP3 OH2 OT -0.834000 15.9994 0 + 16628 WT1 5784 TIP3 H1 HT 0.417000 1.0080 0 + 16629 WT1 5784 TIP3 H2 HT 0.417000 1.0080 0 + 16630 WT1 5785 TIP3 OH2 OT -0.834000 15.9994 0 + 16631 WT1 5785 TIP3 H1 HT 0.417000 1.0080 0 + 16632 WT1 5785 TIP3 H2 HT 0.417000 1.0080 0 + 16633 WT1 5786 TIP3 OH2 OT -0.834000 15.9994 0 + 16634 WT1 5786 TIP3 H1 HT 0.417000 1.0080 0 + 16635 WT1 5786 TIP3 H2 HT 0.417000 1.0080 0 + 16636 WT1 5788 TIP3 OH2 OT -0.834000 15.9994 0 + 16637 WT1 5788 TIP3 H1 HT 0.417000 1.0080 0 + 16638 WT1 5788 TIP3 H2 HT 0.417000 1.0080 0 + 16639 WT1 5789 TIP3 OH2 OT -0.834000 15.9994 0 + 16640 WT1 5789 TIP3 H1 HT 0.417000 1.0080 0 + 16641 WT1 5789 TIP3 H2 HT 0.417000 1.0080 0 + 16642 WT1 5790 TIP3 OH2 OT -0.834000 15.9994 0 + 16643 WT1 5790 TIP3 H1 HT 0.417000 1.0080 0 + 16644 WT1 5790 TIP3 H2 HT 0.417000 1.0080 0 + 16645 WT1 5791 TIP3 OH2 OT -0.834000 15.9994 0 + 16646 WT1 5791 TIP3 H1 HT 0.417000 1.0080 0 + 16647 WT1 5791 TIP3 H2 HT 0.417000 1.0080 0 + 16648 WT1 5792 TIP3 OH2 OT -0.834000 15.9994 0 + 16649 WT1 5792 TIP3 H1 HT 0.417000 1.0080 0 + 16650 WT1 5792 TIP3 H2 HT 0.417000 1.0080 0 + 16651 WT1 5793 TIP3 OH2 OT -0.834000 15.9994 0 + 16652 WT1 5793 TIP3 H1 HT 0.417000 1.0080 0 + 16653 WT1 5793 TIP3 H2 HT 0.417000 1.0080 0 + 16654 WT1 5794 TIP3 OH2 OT -0.834000 15.9994 0 + 16655 WT1 5794 TIP3 H1 HT 0.417000 1.0080 0 + 16656 WT1 5794 TIP3 H2 HT 0.417000 1.0080 0 + 16657 WT1 5795 TIP3 OH2 OT -0.834000 15.9994 0 + 16658 WT1 5795 TIP3 H1 HT 0.417000 1.0080 0 + 16659 WT1 5795 TIP3 H2 HT 0.417000 1.0080 0 + 16660 WT1 5796 TIP3 OH2 OT -0.834000 15.9994 0 + 16661 WT1 5796 TIP3 H1 HT 0.417000 1.0080 0 + 16662 WT1 5796 TIP3 H2 HT 0.417000 1.0080 0 + 16663 WT1 5797 TIP3 OH2 OT -0.834000 15.9994 0 + 16664 WT1 5797 TIP3 H1 HT 0.417000 1.0080 0 + 16665 WT1 5797 TIP3 H2 HT 0.417000 1.0080 0 + 16666 WT1 5798 TIP3 OH2 OT -0.834000 15.9994 0 + 16667 WT1 5798 TIP3 H1 HT 0.417000 1.0080 0 + 16668 WT1 5798 TIP3 H2 HT 0.417000 1.0080 0 + 16669 WT1 5799 TIP3 OH2 OT -0.834000 15.9994 0 + 16670 WT1 5799 TIP3 H1 HT 0.417000 1.0080 0 + 16671 WT1 5799 TIP3 H2 HT 0.417000 1.0080 0 + 16672 WT1 5800 TIP3 OH2 OT -0.834000 15.9994 0 + 16673 WT1 5800 TIP3 H1 HT 0.417000 1.0080 0 + 16674 WT1 5800 TIP3 H2 HT 0.417000 1.0080 0 + 16675 WT1 5801 TIP3 OH2 OT -0.834000 15.9994 0 + 16676 WT1 5801 TIP3 H1 HT 0.417000 1.0080 0 + 16677 WT1 5801 TIP3 H2 HT 0.417000 1.0080 0 + 16678 WT1 5802 TIP3 OH2 OT -0.834000 15.9994 0 + 16679 WT1 5802 TIP3 H1 HT 0.417000 1.0080 0 + 16680 WT1 5802 TIP3 H2 HT 0.417000 1.0080 0 + 16681 WT1 5803 TIP3 OH2 OT -0.834000 15.9994 0 + 16682 WT1 5803 TIP3 H1 HT 0.417000 1.0080 0 + 16683 WT1 5803 TIP3 H2 HT 0.417000 1.0080 0 + 16684 WT1 5804 TIP3 OH2 OT -0.834000 15.9994 0 + 16685 WT1 5804 TIP3 H1 HT 0.417000 1.0080 0 + 16686 WT1 5804 TIP3 H2 HT 0.417000 1.0080 0 + 16687 WT1 5805 TIP3 OH2 OT -0.834000 15.9994 0 + 16688 WT1 5805 TIP3 H1 HT 0.417000 1.0080 0 + 16689 WT1 5805 TIP3 H2 HT 0.417000 1.0080 0 + 16690 WT1 5806 TIP3 OH2 OT -0.834000 15.9994 0 + 16691 WT1 5806 TIP3 H1 HT 0.417000 1.0080 0 + 16692 WT1 5806 TIP3 H2 HT 0.417000 1.0080 0 + 16693 WT1 5807 TIP3 OH2 OT -0.834000 15.9994 0 + 16694 WT1 5807 TIP3 H1 HT 0.417000 1.0080 0 + 16695 WT1 5807 TIP3 H2 HT 0.417000 1.0080 0 + 16696 WT1 5808 TIP3 OH2 OT -0.834000 15.9994 0 + 16697 WT1 5808 TIP3 H1 HT 0.417000 1.0080 0 + 16698 WT1 5808 TIP3 H2 HT 0.417000 1.0080 0 + 16699 WT1 5809 TIP3 OH2 OT -0.834000 15.9994 0 + 16700 WT1 5809 TIP3 H1 HT 0.417000 1.0080 0 + 16701 WT1 5809 TIP3 H2 HT 0.417000 1.0080 0 + 16702 WT1 5810 TIP3 OH2 OT -0.834000 15.9994 0 + 16703 WT1 5810 TIP3 H1 HT 0.417000 1.0080 0 + 16704 WT1 5810 TIP3 H2 HT 0.417000 1.0080 0 + 16705 WT1 5811 TIP3 OH2 OT -0.834000 15.9994 0 + 16706 WT1 5811 TIP3 H1 HT 0.417000 1.0080 0 + 16707 WT1 5811 TIP3 H2 HT 0.417000 1.0080 0 + 16708 WT1 5812 TIP3 OH2 OT -0.834000 15.9994 0 + 16709 WT1 5812 TIP3 H1 HT 0.417000 1.0080 0 + 16710 WT1 5812 TIP3 H2 HT 0.417000 1.0080 0 + 16711 WT1 5813 TIP3 OH2 OT -0.834000 15.9994 0 + 16712 WT1 5813 TIP3 H1 HT 0.417000 1.0080 0 + 16713 WT1 5813 TIP3 H2 HT 0.417000 1.0080 0 + 16714 WT1 5815 TIP3 OH2 OT -0.834000 15.9994 0 + 16715 WT1 5815 TIP3 H1 HT 0.417000 1.0080 0 + 16716 WT1 5815 TIP3 H2 HT 0.417000 1.0080 0 + 16717 WT1 5816 TIP3 OH2 OT -0.834000 15.9994 0 + 16718 WT1 5816 TIP3 H1 HT 0.417000 1.0080 0 + 16719 WT1 5816 TIP3 H2 HT 0.417000 1.0080 0 + 16720 WT1 5817 TIP3 OH2 OT -0.834000 15.9994 0 + 16721 WT1 5817 TIP3 H1 HT 0.417000 1.0080 0 + 16722 WT1 5817 TIP3 H2 HT 0.417000 1.0080 0 + 16723 WT1 5818 TIP3 OH2 OT -0.834000 15.9994 0 + 16724 WT1 5818 TIP3 H1 HT 0.417000 1.0080 0 + 16725 WT1 5818 TIP3 H2 HT 0.417000 1.0080 0 + 16726 WT1 5819 TIP3 OH2 OT -0.834000 15.9994 0 + 16727 WT1 5819 TIP3 H1 HT 0.417000 1.0080 0 + 16728 WT1 5819 TIP3 H2 HT 0.417000 1.0080 0 + 16729 WT1 5820 TIP3 OH2 OT -0.834000 15.9994 0 + 16730 WT1 5820 TIP3 H1 HT 0.417000 1.0080 0 + 16731 WT1 5820 TIP3 H2 HT 0.417000 1.0080 0 + 16732 WT1 5821 TIP3 OH2 OT -0.834000 15.9994 0 + 16733 WT1 5821 TIP3 H1 HT 0.417000 1.0080 0 + 16734 WT1 5821 TIP3 H2 HT 0.417000 1.0080 0 + 16735 WT1 5822 TIP3 OH2 OT -0.834000 15.9994 0 + 16736 WT1 5822 TIP3 H1 HT 0.417000 1.0080 0 + 16737 WT1 5822 TIP3 H2 HT 0.417000 1.0080 0 + 16738 WT1 5823 TIP3 OH2 OT -0.834000 15.9994 0 + 16739 WT1 5823 TIP3 H1 HT 0.417000 1.0080 0 + 16740 WT1 5823 TIP3 H2 HT 0.417000 1.0080 0 + 16741 WT1 5824 TIP3 OH2 OT -0.834000 15.9994 0 + 16742 WT1 5824 TIP3 H1 HT 0.417000 1.0080 0 + 16743 WT1 5824 TIP3 H2 HT 0.417000 1.0080 0 + 16744 WT1 5825 TIP3 OH2 OT -0.834000 15.9994 0 + 16745 WT1 5825 TIP3 H1 HT 0.417000 1.0080 0 + 16746 WT1 5825 TIP3 H2 HT 0.417000 1.0080 0 + 16747 WT1 5826 TIP3 OH2 OT -0.834000 15.9994 0 + 16748 WT1 5826 TIP3 H1 HT 0.417000 1.0080 0 + 16749 WT1 5826 TIP3 H2 HT 0.417000 1.0080 0 + 16750 WT1 5827 TIP3 OH2 OT -0.834000 15.9994 0 + 16751 WT1 5827 TIP3 H1 HT 0.417000 1.0080 0 + 16752 WT1 5827 TIP3 H2 HT 0.417000 1.0080 0 + 16753 WT1 5828 TIP3 OH2 OT -0.834000 15.9994 0 + 16754 WT1 5828 TIP3 H1 HT 0.417000 1.0080 0 + 16755 WT1 5828 TIP3 H2 HT 0.417000 1.0080 0 + 16756 WT1 5829 TIP3 OH2 OT -0.834000 15.9994 0 + 16757 WT1 5829 TIP3 H1 HT 0.417000 1.0080 0 + 16758 WT1 5829 TIP3 H2 HT 0.417000 1.0080 0 + 16759 WT1 5830 TIP3 OH2 OT -0.834000 15.9994 0 + 16760 WT1 5830 TIP3 H1 HT 0.417000 1.0080 0 + 16761 WT1 5830 TIP3 H2 HT 0.417000 1.0080 0 + 16762 WT1 5831 TIP3 OH2 OT -0.834000 15.9994 0 + 16763 WT1 5831 TIP3 H1 HT 0.417000 1.0080 0 + 16764 WT1 5831 TIP3 H2 HT 0.417000 1.0080 0 + 16765 WT1 5832 TIP3 OH2 OT -0.834000 15.9994 0 + 16766 WT1 5832 TIP3 H1 HT 0.417000 1.0080 0 + 16767 WT1 5832 TIP3 H2 HT 0.417000 1.0080 0 + 16768 WT1 5833 TIP3 OH2 OT -0.834000 15.9994 0 + 16769 WT1 5833 TIP3 H1 HT 0.417000 1.0080 0 + 16770 WT1 5833 TIP3 H2 HT 0.417000 1.0080 0 + 16771 WT1 5834 TIP3 OH2 OT -0.834000 15.9994 0 + 16772 WT1 5834 TIP3 H1 HT 0.417000 1.0080 0 + 16773 WT1 5834 TIP3 H2 HT 0.417000 1.0080 0 + 16774 WT1 5835 TIP3 OH2 OT -0.834000 15.9994 0 + 16775 WT1 5835 TIP3 H1 HT 0.417000 1.0080 0 + 16776 WT1 5835 TIP3 H2 HT 0.417000 1.0080 0 + 16777 WT1 5836 TIP3 OH2 OT -0.834000 15.9994 0 + 16778 WT1 5836 TIP3 H1 HT 0.417000 1.0080 0 + 16779 WT1 5836 TIP3 H2 HT 0.417000 1.0080 0 + 16780 WT1 5837 TIP3 OH2 OT -0.834000 15.9994 0 + 16781 WT1 5837 TIP3 H1 HT 0.417000 1.0080 0 + 16782 WT1 5837 TIP3 H2 HT 0.417000 1.0080 0 + 16783 WT1 5838 TIP3 OH2 OT -0.834000 15.9994 0 + 16784 WT1 5838 TIP3 H1 HT 0.417000 1.0080 0 + 16785 WT1 5838 TIP3 H2 HT 0.417000 1.0080 0 + 16786 WT1 5839 TIP3 OH2 OT -0.834000 15.9994 0 + 16787 WT1 5839 TIP3 H1 HT 0.417000 1.0080 0 + 16788 WT1 5839 TIP3 H2 HT 0.417000 1.0080 0 + 16789 WT1 5840 TIP3 OH2 OT -0.834000 15.9994 0 + 16790 WT1 5840 TIP3 H1 HT 0.417000 1.0080 0 + 16791 WT1 5840 TIP3 H2 HT 0.417000 1.0080 0 + 16792 WT1 5841 TIP3 OH2 OT -0.834000 15.9994 0 + 16793 WT1 5841 TIP3 H1 HT 0.417000 1.0080 0 + 16794 WT1 5841 TIP3 H2 HT 0.417000 1.0080 0 + 16795 WT1 5843 TIP3 OH2 OT -0.834000 15.9994 0 + 16796 WT1 5843 TIP3 H1 HT 0.417000 1.0080 0 + 16797 WT1 5843 TIP3 H2 HT 0.417000 1.0080 0 + 16798 WT1 5844 TIP3 OH2 OT -0.834000 15.9994 0 + 16799 WT1 5844 TIP3 H1 HT 0.417000 1.0080 0 + 16800 WT1 5844 TIP3 H2 HT 0.417000 1.0080 0 + 16801 WT1 5846 TIP3 OH2 OT -0.834000 15.9994 0 + 16802 WT1 5846 TIP3 H1 HT 0.417000 1.0080 0 + 16803 WT1 5846 TIP3 H2 HT 0.417000 1.0080 0 + 16804 WT1 5848 TIP3 OH2 OT -0.834000 15.9994 0 + 16805 WT1 5848 TIP3 H1 HT 0.417000 1.0080 0 + 16806 WT1 5848 TIP3 H2 HT 0.417000 1.0080 0 + 16807 WT1 5849 TIP3 OH2 OT -0.834000 15.9994 0 + 16808 WT1 5849 TIP3 H1 HT 0.417000 1.0080 0 + 16809 WT1 5849 TIP3 H2 HT 0.417000 1.0080 0 + 16810 WT1 5850 TIP3 OH2 OT -0.834000 15.9994 0 + 16811 WT1 5850 TIP3 H1 HT 0.417000 1.0080 0 + 16812 WT1 5850 TIP3 H2 HT 0.417000 1.0080 0 + 16813 WT1 5851 TIP3 OH2 OT -0.834000 15.9994 0 + 16814 WT1 5851 TIP3 H1 HT 0.417000 1.0080 0 + 16815 WT1 5851 TIP3 H2 HT 0.417000 1.0080 0 + 16816 WT1 5852 TIP3 OH2 OT -0.834000 15.9994 0 + 16817 WT1 5852 TIP3 H1 HT 0.417000 1.0080 0 + 16818 WT1 5852 TIP3 H2 HT 0.417000 1.0080 0 + 16819 WT1 5853 TIP3 OH2 OT -0.834000 15.9994 0 + 16820 WT1 5853 TIP3 H1 HT 0.417000 1.0080 0 + 16821 WT1 5853 TIP3 H2 HT 0.417000 1.0080 0 + 16822 WT1 5854 TIP3 OH2 OT -0.834000 15.9994 0 + 16823 WT1 5854 TIP3 H1 HT 0.417000 1.0080 0 + 16824 WT1 5854 TIP3 H2 HT 0.417000 1.0080 0 + 16825 WT1 5855 TIP3 OH2 OT -0.834000 15.9994 0 + 16826 WT1 5855 TIP3 H1 HT 0.417000 1.0080 0 + 16827 WT1 5855 TIP3 H2 HT 0.417000 1.0080 0 + 16828 WT1 5856 TIP3 OH2 OT -0.834000 15.9994 0 + 16829 WT1 5856 TIP3 H1 HT 0.417000 1.0080 0 + 16830 WT1 5856 TIP3 H2 HT 0.417000 1.0080 0 + 16831 WT1 5857 TIP3 OH2 OT -0.834000 15.9994 0 + 16832 WT1 5857 TIP3 H1 HT 0.417000 1.0080 0 + 16833 WT1 5857 TIP3 H2 HT 0.417000 1.0080 0 + 16834 WT1 5858 TIP3 OH2 OT -0.834000 15.9994 0 + 16835 WT1 5858 TIP3 H1 HT 0.417000 1.0080 0 + 16836 WT1 5858 TIP3 H2 HT 0.417000 1.0080 0 + 16837 WT1 5859 TIP3 OH2 OT -0.834000 15.9994 0 + 16838 WT1 5859 TIP3 H1 HT 0.417000 1.0080 0 + 16839 WT1 5859 TIP3 H2 HT 0.417000 1.0080 0 + 16840 WT1 5860 TIP3 OH2 OT -0.834000 15.9994 0 + 16841 WT1 5860 TIP3 H1 HT 0.417000 1.0080 0 + 16842 WT1 5860 TIP3 H2 HT 0.417000 1.0080 0 + 16843 WT1 5861 TIP3 OH2 OT -0.834000 15.9994 0 + 16844 WT1 5861 TIP3 H1 HT 0.417000 1.0080 0 + 16845 WT1 5861 TIP3 H2 HT 0.417000 1.0080 0 + 16846 WT1 5862 TIP3 OH2 OT -0.834000 15.9994 0 + 16847 WT1 5862 TIP3 H1 HT 0.417000 1.0080 0 + 16848 WT1 5862 TIP3 H2 HT 0.417000 1.0080 0 + 16849 WT1 5863 TIP3 OH2 OT -0.834000 15.9994 0 + 16850 WT1 5863 TIP3 H1 HT 0.417000 1.0080 0 + 16851 WT1 5863 TIP3 H2 HT 0.417000 1.0080 0 + 16852 WT1 5865 TIP3 OH2 OT -0.834000 15.9994 0 + 16853 WT1 5865 TIP3 H1 HT 0.417000 1.0080 0 + 16854 WT1 5865 TIP3 H2 HT 0.417000 1.0080 0 + 16855 WT1 5866 TIP3 OH2 OT -0.834000 15.9994 0 + 16856 WT1 5866 TIP3 H1 HT 0.417000 1.0080 0 + 16857 WT1 5866 TIP3 H2 HT 0.417000 1.0080 0 + 16858 WT1 5867 TIP3 OH2 OT -0.834000 15.9994 0 + 16859 WT1 5867 TIP3 H1 HT 0.417000 1.0080 0 + 16860 WT1 5867 TIP3 H2 HT 0.417000 1.0080 0 + 16861 WT1 5869 TIP3 OH2 OT -0.834000 15.9994 0 + 16862 WT1 5869 TIP3 H1 HT 0.417000 1.0080 0 + 16863 WT1 5869 TIP3 H2 HT 0.417000 1.0080 0 + 16864 WT1 5871 TIP3 OH2 OT -0.834000 15.9994 0 + 16865 WT1 5871 TIP3 H1 HT 0.417000 1.0080 0 + 16866 WT1 5871 TIP3 H2 HT 0.417000 1.0080 0 + 16867 WT1 5872 TIP3 OH2 OT -0.834000 15.9994 0 + 16868 WT1 5872 TIP3 H1 HT 0.417000 1.0080 0 + 16869 WT1 5872 TIP3 H2 HT 0.417000 1.0080 0 + 16870 WT1 5873 TIP3 OH2 OT -0.834000 15.9994 0 + 16871 WT1 5873 TIP3 H1 HT 0.417000 1.0080 0 + 16872 WT1 5873 TIP3 H2 HT 0.417000 1.0080 0 + 16873 WT1 5874 TIP3 OH2 OT -0.834000 15.9994 0 + 16874 WT1 5874 TIP3 H1 HT 0.417000 1.0080 0 + 16875 WT1 5874 TIP3 H2 HT 0.417000 1.0080 0 + 16876 WT1 5875 TIP3 OH2 OT -0.834000 15.9994 0 + 16877 WT1 5875 TIP3 H1 HT 0.417000 1.0080 0 + 16878 WT1 5875 TIP3 H2 HT 0.417000 1.0080 0 + 16879 WT1 5876 TIP3 OH2 OT -0.834000 15.9994 0 + 16880 WT1 5876 TIP3 H1 HT 0.417000 1.0080 0 + 16881 WT1 5876 TIP3 H2 HT 0.417000 1.0080 0 + 16882 WT1 5877 TIP3 OH2 OT -0.834000 15.9994 0 + 16883 WT1 5877 TIP3 H1 HT 0.417000 1.0080 0 + 16884 WT1 5877 TIP3 H2 HT 0.417000 1.0080 0 + 16885 WT1 5878 TIP3 OH2 OT -0.834000 15.9994 0 + 16886 WT1 5878 TIP3 H1 HT 0.417000 1.0080 0 + 16887 WT1 5878 TIP3 H2 HT 0.417000 1.0080 0 + 16888 WT1 5879 TIP3 OH2 OT -0.834000 15.9994 0 + 16889 WT1 5879 TIP3 H1 HT 0.417000 1.0080 0 + 16890 WT1 5879 TIP3 H2 HT 0.417000 1.0080 0 + 16891 WT1 5880 TIP3 OH2 OT -0.834000 15.9994 0 + 16892 WT1 5880 TIP3 H1 HT 0.417000 1.0080 0 + 16893 WT1 5880 TIP3 H2 HT 0.417000 1.0080 0 + 16894 WT1 5881 TIP3 OH2 OT -0.834000 15.9994 0 + 16895 WT1 5881 TIP3 H1 HT 0.417000 1.0080 0 + 16896 WT1 5881 TIP3 H2 HT 0.417000 1.0080 0 + 16897 WT1 5882 TIP3 OH2 OT -0.834000 15.9994 0 + 16898 WT1 5882 TIP3 H1 HT 0.417000 1.0080 0 + 16899 WT1 5882 TIP3 H2 HT 0.417000 1.0080 0 + 16900 WT1 5883 TIP3 OH2 OT -0.834000 15.9994 0 + 16901 WT1 5883 TIP3 H1 HT 0.417000 1.0080 0 + 16902 WT1 5883 TIP3 H2 HT 0.417000 1.0080 0 + 16903 WT1 5884 TIP3 OH2 OT -0.834000 15.9994 0 + 16904 WT1 5884 TIP3 H1 HT 0.417000 1.0080 0 + 16905 WT1 5884 TIP3 H2 HT 0.417000 1.0080 0 + 16906 WT1 5885 TIP3 OH2 OT -0.834000 15.9994 0 + 16907 WT1 5885 TIP3 H1 HT 0.417000 1.0080 0 + 16908 WT1 5885 TIP3 H2 HT 0.417000 1.0080 0 + 16909 WT1 5886 TIP3 OH2 OT -0.834000 15.9994 0 + 16910 WT1 5886 TIP3 H1 HT 0.417000 1.0080 0 + 16911 WT1 5886 TIP3 H2 HT 0.417000 1.0080 0 + 16912 WT1 5887 TIP3 OH2 OT -0.834000 15.9994 0 + 16913 WT1 5887 TIP3 H1 HT 0.417000 1.0080 0 + 16914 WT1 5887 TIP3 H2 HT 0.417000 1.0080 0 + 16915 WT1 5888 TIP3 OH2 OT -0.834000 15.9994 0 + 16916 WT1 5888 TIP3 H1 HT 0.417000 1.0080 0 + 16917 WT1 5888 TIP3 H2 HT 0.417000 1.0080 0 + 16918 WT1 5889 TIP3 OH2 OT -0.834000 15.9994 0 + 16919 WT1 5889 TIP3 H1 HT 0.417000 1.0080 0 + 16920 WT1 5889 TIP3 H2 HT 0.417000 1.0080 0 + 16921 WT1 5890 TIP3 OH2 OT -0.834000 15.9994 0 + 16922 WT1 5890 TIP3 H1 HT 0.417000 1.0080 0 + 16923 WT1 5890 TIP3 H2 HT 0.417000 1.0080 0 + 16924 WT1 5892 TIP3 OH2 OT -0.834000 15.9994 0 + 16925 WT1 5892 TIP3 H1 HT 0.417000 1.0080 0 + 16926 WT1 5892 TIP3 H2 HT 0.417000 1.0080 0 + 16927 WT1 5893 TIP3 OH2 OT -0.834000 15.9994 0 + 16928 WT1 5893 TIP3 H1 HT 0.417000 1.0080 0 + 16929 WT1 5893 TIP3 H2 HT 0.417000 1.0080 0 + 16930 WT1 5894 TIP3 OH2 OT -0.834000 15.9994 0 + 16931 WT1 5894 TIP3 H1 HT 0.417000 1.0080 0 + 16932 WT1 5894 TIP3 H2 HT 0.417000 1.0080 0 + 16933 WT1 5895 TIP3 OH2 OT -0.834000 15.9994 0 + 16934 WT1 5895 TIP3 H1 HT 0.417000 1.0080 0 + 16935 WT1 5895 TIP3 H2 HT 0.417000 1.0080 0 + 16936 WT1 5896 TIP3 OH2 OT -0.834000 15.9994 0 + 16937 WT1 5896 TIP3 H1 HT 0.417000 1.0080 0 + 16938 WT1 5896 TIP3 H2 HT 0.417000 1.0080 0 + 16939 WT1 5897 TIP3 OH2 OT -0.834000 15.9994 0 + 16940 WT1 5897 TIP3 H1 HT 0.417000 1.0080 0 + 16941 WT1 5897 TIP3 H2 HT 0.417000 1.0080 0 + 16942 WT1 5898 TIP3 OH2 OT -0.834000 15.9994 0 + 16943 WT1 5898 TIP3 H1 HT 0.417000 1.0080 0 + 16944 WT1 5898 TIP3 H2 HT 0.417000 1.0080 0 + 16945 WT1 5899 TIP3 OH2 OT -0.834000 15.9994 0 + 16946 WT1 5899 TIP3 H1 HT 0.417000 1.0080 0 + 16947 WT1 5899 TIP3 H2 HT 0.417000 1.0080 0 + 16948 WT1 5900 TIP3 OH2 OT -0.834000 15.9994 0 + 16949 WT1 5900 TIP3 H1 HT 0.417000 1.0080 0 + 16950 WT1 5900 TIP3 H2 HT 0.417000 1.0080 0 + 16951 WT1 5901 TIP3 OH2 OT -0.834000 15.9994 0 + 16952 WT1 5901 TIP3 H1 HT 0.417000 1.0080 0 + 16953 WT1 5901 TIP3 H2 HT 0.417000 1.0080 0 + 16954 WT1 5902 TIP3 OH2 OT -0.834000 15.9994 0 + 16955 WT1 5902 TIP3 H1 HT 0.417000 1.0080 0 + 16956 WT1 5902 TIP3 H2 HT 0.417000 1.0080 0 + 16957 WT1 5903 TIP3 OH2 OT -0.834000 15.9994 0 + 16958 WT1 5903 TIP3 H1 HT 0.417000 1.0080 0 + 16959 WT1 5903 TIP3 H2 HT 0.417000 1.0080 0 + 16960 WT1 5904 TIP3 OH2 OT -0.834000 15.9994 0 + 16961 WT1 5904 TIP3 H1 HT 0.417000 1.0080 0 + 16962 WT1 5904 TIP3 H2 HT 0.417000 1.0080 0 + 16963 WT1 5907 TIP3 OH2 OT -0.834000 15.9994 0 + 16964 WT1 5907 TIP3 H1 HT 0.417000 1.0080 0 + 16965 WT1 5907 TIP3 H2 HT 0.417000 1.0080 0 + 16966 WT1 5909 TIP3 OH2 OT -0.834000 15.9994 0 + 16967 WT1 5909 TIP3 H1 HT 0.417000 1.0080 0 + 16968 WT1 5909 TIP3 H2 HT 0.417000 1.0080 0 + 16969 WT1 5912 TIP3 OH2 OT -0.834000 15.9994 0 + 16970 WT1 5912 TIP3 H1 HT 0.417000 1.0080 0 + 16971 WT1 5912 TIP3 H2 HT 0.417000 1.0080 0 + 16972 WT1 5914 TIP3 OH2 OT -0.834000 15.9994 0 + 16973 WT1 5914 TIP3 H1 HT 0.417000 1.0080 0 + 16974 WT1 5914 TIP3 H2 HT 0.417000 1.0080 0 + 16975 WT1 5915 TIP3 OH2 OT -0.834000 15.9994 0 + 16976 WT1 5915 TIP3 H1 HT 0.417000 1.0080 0 + 16977 WT1 5915 TIP3 H2 HT 0.417000 1.0080 0 + 16978 WT1 5916 TIP3 OH2 OT -0.834000 15.9994 0 + 16979 WT1 5916 TIP3 H1 HT 0.417000 1.0080 0 + 16980 WT1 5916 TIP3 H2 HT 0.417000 1.0080 0 + 16981 WT1 5917 TIP3 OH2 OT -0.834000 15.9994 0 + 16982 WT1 5917 TIP3 H1 HT 0.417000 1.0080 0 + 16983 WT1 5917 TIP3 H2 HT 0.417000 1.0080 0 + 16984 WT1 5918 TIP3 OH2 OT -0.834000 15.9994 0 + 16985 WT1 5918 TIP3 H1 HT 0.417000 1.0080 0 + 16986 WT1 5918 TIP3 H2 HT 0.417000 1.0080 0 + 16987 WT1 5919 TIP3 OH2 OT -0.834000 15.9994 0 + 16988 WT1 5919 TIP3 H1 HT 0.417000 1.0080 0 + 16989 WT1 5919 TIP3 H2 HT 0.417000 1.0080 0 + 16990 WT1 5920 TIP3 OH2 OT -0.834000 15.9994 0 + 16991 WT1 5920 TIP3 H1 HT 0.417000 1.0080 0 + 16992 WT1 5920 TIP3 H2 HT 0.417000 1.0080 0 + 16993 WT1 5921 TIP3 OH2 OT -0.834000 15.9994 0 + 16994 WT1 5921 TIP3 H1 HT 0.417000 1.0080 0 + 16995 WT1 5921 TIP3 H2 HT 0.417000 1.0080 0 + 16996 WT1 5922 TIP3 OH2 OT -0.834000 15.9994 0 + 16997 WT1 5922 TIP3 H1 HT 0.417000 1.0080 0 + 16998 WT1 5922 TIP3 H2 HT 0.417000 1.0080 0 + 16999 WT1 5923 TIP3 OH2 OT -0.834000 15.9994 0 + 17000 WT1 5923 TIP3 H1 HT 0.417000 1.0080 0 + 17001 WT1 5923 TIP3 H2 HT 0.417000 1.0080 0 + 17002 WT1 5925 TIP3 OH2 OT -0.834000 15.9994 0 + 17003 WT1 5925 TIP3 H1 HT 0.417000 1.0080 0 + 17004 WT1 5925 TIP3 H2 HT 0.417000 1.0080 0 + 17005 WT1 5926 TIP3 OH2 OT -0.834000 15.9994 0 + 17006 WT1 5926 TIP3 H1 HT 0.417000 1.0080 0 + 17007 WT1 5926 TIP3 H2 HT 0.417000 1.0080 0 + 17008 WT1 5927 TIP3 OH2 OT -0.834000 15.9994 0 + 17009 WT1 5927 TIP3 H1 HT 0.417000 1.0080 0 + 17010 WT1 5927 TIP3 H2 HT 0.417000 1.0080 0 + 17011 WT1 5928 TIP3 OH2 OT -0.834000 15.9994 0 + 17012 WT1 5928 TIP3 H1 HT 0.417000 1.0080 0 + 17013 WT1 5928 TIP3 H2 HT 0.417000 1.0080 0 + 17014 WT1 5929 TIP3 OH2 OT -0.834000 15.9994 0 + 17015 WT1 5929 TIP3 H1 HT 0.417000 1.0080 0 + 17016 WT1 5929 TIP3 H2 HT 0.417000 1.0080 0 + 17017 WT1 5931 TIP3 OH2 OT -0.834000 15.9994 0 + 17018 WT1 5931 TIP3 H1 HT 0.417000 1.0080 0 + 17019 WT1 5931 TIP3 H2 HT 0.417000 1.0080 0 + 17020 WT1 5934 TIP3 OH2 OT -0.834000 15.9994 0 + 17021 WT1 5934 TIP3 H1 HT 0.417000 1.0080 0 + 17022 WT1 5934 TIP3 H2 HT 0.417000 1.0080 0 + 17023 WT1 5936 TIP3 OH2 OT -0.834000 15.9994 0 + 17024 WT1 5936 TIP3 H1 HT 0.417000 1.0080 0 + 17025 WT1 5936 TIP3 H2 HT 0.417000 1.0080 0 + 17026 WT1 5938 TIP3 OH2 OT -0.834000 15.9994 0 + 17027 WT1 5938 TIP3 H1 HT 0.417000 1.0080 0 + 17028 WT1 5938 TIP3 H2 HT 0.417000 1.0080 0 + 17029 WT1 5939 TIP3 OH2 OT -0.834000 15.9994 0 + 17030 WT1 5939 TIP3 H1 HT 0.417000 1.0080 0 + 17031 WT1 5939 TIP3 H2 HT 0.417000 1.0080 0 + 17032 WT1 5940 TIP3 OH2 OT -0.834000 15.9994 0 + 17033 WT1 5940 TIP3 H1 HT 0.417000 1.0080 0 + 17034 WT1 5940 TIP3 H2 HT 0.417000 1.0080 0 + 17035 WT1 5941 TIP3 OH2 OT -0.834000 15.9994 0 + 17036 WT1 5941 TIP3 H1 HT 0.417000 1.0080 0 + 17037 WT1 5941 TIP3 H2 HT 0.417000 1.0080 0 + 17038 WT1 5942 TIP3 OH2 OT -0.834000 15.9994 0 + 17039 WT1 5942 TIP3 H1 HT 0.417000 1.0080 0 + 17040 WT1 5942 TIP3 H2 HT 0.417000 1.0080 0 + 17041 WT1 5943 TIP3 OH2 OT -0.834000 15.9994 0 + 17042 WT1 5943 TIP3 H1 HT 0.417000 1.0080 0 + 17043 WT1 5943 TIP3 H2 HT 0.417000 1.0080 0 + 17044 WT1 5944 TIP3 OH2 OT -0.834000 15.9994 0 + 17045 WT1 5944 TIP3 H1 HT 0.417000 1.0080 0 + 17046 WT1 5944 TIP3 H2 HT 0.417000 1.0080 0 + 17047 WT1 5946 TIP3 OH2 OT -0.834000 15.9994 0 + 17048 WT1 5946 TIP3 H1 HT 0.417000 1.0080 0 + 17049 WT1 5946 TIP3 H2 HT 0.417000 1.0080 0 + 17050 WT1 5947 TIP3 OH2 OT -0.834000 15.9994 0 + 17051 WT1 5947 TIP3 H1 HT 0.417000 1.0080 0 + 17052 WT1 5947 TIP3 H2 HT 0.417000 1.0080 0 + 17053 WT1 5948 TIP3 OH2 OT -0.834000 15.9994 0 + 17054 WT1 5948 TIP3 H1 HT 0.417000 1.0080 0 + 17055 WT1 5948 TIP3 H2 HT 0.417000 1.0080 0 + 17056 WT1 5949 TIP3 OH2 OT -0.834000 15.9994 0 + 17057 WT1 5949 TIP3 H1 HT 0.417000 1.0080 0 + 17058 WT1 5949 TIP3 H2 HT 0.417000 1.0080 0 + 17059 WT1 5950 TIP3 OH2 OT -0.834000 15.9994 0 + 17060 WT1 5950 TIP3 H1 HT 0.417000 1.0080 0 + 17061 WT1 5950 TIP3 H2 HT 0.417000 1.0080 0 + 17062 WT1 5951 TIP3 OH2 OT -0.834000 15.9994 0 + 17063 WT1 5951 TIP3 H1 HT 0.417000 1.0080 0 + 17064 WT1 5951 TIP3 H2 HT 0.417000 1.0080 0 + 17065 WT1 5952 TIP3 OH2 OT -0.834000 15.9994 0 + 17066 WT1 5952 TIP3 H1 HT 0.417000 1.0080 0 + 17067 WT1 5952 TIP3 H2 HT 0.417000 1.0080 0 + 17068 WT1 5953 TIP3 OH2 OT -0.834000 15.9994 0 + 17069 WT1 5953 TIP3 H1 HT 0.417000 1.0080 0 + 17070 WT1 5953 TIP3 H2 HT 0.417000 1.0080 0 + 17071 WT1 5954 TIP3 OH2 OT -0.834000 15.9994 0 + 17072 WT1 5954 TIP3 H1 HT 0.417000 1.0080 0 + 17073 WT1 5954 TIP3 H2 HT 0.417000 1.0080 0 + 17074 WT1 5955 TIP3 OH2 OT -0.834000 15.9994 0 + 17075 WT1 5955 TIP3 H1 HT 0.417000 1.0080 0 + 17076 WT1 5955 TIP3 H2 HT 0.417000 1.0080 0 + 17077 WT1 5956 TIP3 OH2 OT -0.834000 15.9994 0 + 17078 WT1 5956 TIP3 H1 HT 0.417000 1.0080 0 + 17079 WT1 5956 TIP3 H2 HT 0.417000 1.0080 0 + 17080 WT1 5957 TIP3 OH2 OT -0.834000 15.9994 0 + 17081 WT1 5957 TIP3 H1 HT 0.417000 1.0080 0 + 17082 WT1 5957 TIP3 H2 HT 0.417000 1.0080 0 + 17083 WT1 5958 TIP3 OH2 OT -0.834000 15.9994 0 + 17084 WT1 5958 TIP3 H1 HT 0.417000 1.0080 0 + 17085 WT1 5958 TIP3 H2 HT 0.417000 1.0080 0 + 17086 WT1 5959 TIP3 OH2 OT -0.834000 15.9994 0 + 17087 WT1 5959 TIP3 H1 HT 0.417000 1.0080 0 + 17088 WT1 5959 TIP3 H2 HT 0.417000 1.0080 0 + 17089 WT1 5960 TIP3 OH2 OT -0.834000 15.9994 0 + 17090 WT1 5960 TIP3 H1 HT 0.417000 1.0080 0 + 17091 WT1 5960 TIP3 H2 HT 0.417000 1.0080 0 + 17092 WT1 5961 TIP3 OH2 OT -0.834000 15.9994 0 + 17093 WT1 5961 TIP3 H1 HT 0.417000 1.0080 0 + 17094 WT1 5961 TIP3 H2 HT 0.417000 1.0080 0 + 17095 WT1 5962 TIP3 OH2 OT -0.834000 15.9994 0 + 17096 WT1 5962 TIP3 H1 HT 0.417000 1.0080 0 + 17097 WT1 5962 TIP3 H2 HT 0.417000 1.0080 0 + 17098 WT1 5963 TIP3 OH2 OT -0.834000 15.9994 0 + 17099 WT1 5963 TIP3 H1 HT 0.417000 1.0080 0 + 17100 WT1 5963 TIP3 H2 HT 0.417000 1.0080 0 + 17101 WT1 5965 TIP3 OH2 OT -0.834000 15.9994 0 + 17102 WT1 5965 TIP3 H1 HT 0.417000 1.0080 0 + 17103 WT1 5965 TIP3 H2 HT 0.417000 1.0080 0 + 17104 WT1 5966 TIP3 OH2 OT -0.834000 15.9994 0 + 17105 WT1 5966 TIP3 H1 HT 0.417000 1.0080 0 + 17106 WT1 5966 TIP3 H2 HT 0.417000 1.0080 0 + 17107 WT1 5968 TIP3 OH2 OT -0.834000 15.9994 0 + 17108 WT1 5968 TIP3 H1 HT 0.417000 1.0080 0 + 17109 WT1 5968 TIP3 H2 HT 0.417000 1.0080 0 + 17110 WT1 5969 TIP3 OH2 OT -0.834000 15.9994 0 + 17111 WT1 5969 TIP3 H1 HT 0.417000 1.0080 0 + 17112 WT1 5969 TIP3 H2 HT 0.417000 1.0080 0 + 17113 WT1 5970 TIP3 OH2 OT -0.834000 15.9994 0 + 17114 WT1 5970 TIP3 H1 HT 0.417000 1.0080 0 + 17115 WT1 5970 TIP3 H2 HT 0.417000 1.0080 0 + 17116 WT1 5974 TIP3 OH2 OT -0.834000 15.9994 0 + 17117 WT1 5974 TIP3 H1 HT 0.417000 1.0080 0 + 17118 WT1 5974 TIP3 H2 HT 0.417000 1.0080 0 + 17119 WT1 5975 TIP3 OH2 OT -0.834000 15.9994 0 + 17120 WT1 5975 TIP3 H1 HT 0.417000 1.0080 0 + 17121 WT1 5975 TIP3 H2 HT 0.417000 1.0080 0 + 17122 WT1 5979 TIP3 OH2 OT -0.834000 15.9994 0 + 17123 WT1 5979 TIP3 H1 HT 0.417000 1.0080 0 + 17124 WT1 5979 TIP3 H2 HT 0.417000 1.0080 0 + 17125 WT1 5980 TIP3 OH2 OT -0.834000 15.9994 0 + 17126 WT1 5980 TIP3 H1 HT 0.417000 1.0080 0 + 17127 WT1 5980 TIP3 H2 HT 0.417000 1.0080 0 + 17128 WT1 5981 TIP3 OH2 OT -0.834000 15.9994 0 + 17129 WT1 5981 TIP3 H1 HT 0.417000 1.0080 0 + 17130 WT1 5981 TIP3 H2 HT 0.417000 1.0080 0 + 17131 WT1 5982 TIP3 OH2 OT -0.834000 15.9994 0 + 17132 WT1 5982 TIP3 H1 HT 0.417000 1.0080 0 + 17133 WT1 5982 TIP3 H2 HT 0.417000 1.0080 0 + 17134 WT1 5983 TIP3 OH2 OT -0.834000 15.9994 0 + 17135 WT1 5983 TIP3 H1 HT 0.417000 1.0080 0 + 17136 WT1 5983 TIP3 H2 HT 0.417000 1.0080 0 + 17137 WT1 5985 TIP3 OH2 OT -0.834000 15.9994 0 + 17138 WT1 5985 TIP3 H1 HT 0.417000 1.0080 0 + 17139 WT1 5985 TIP3 H2 HT 0.417000 1.0080 0 + 17140 WT1 5986 TIP3 OH2 OT -0.834000 15.9994 0 + 17141 WT1 5986 TIP3 H1 HT 0.417000 1.0080 0 + 17142 WT1 5986 TIP3 H2 HT 0.417000 1.0080 0 + 17143 WT1 5987 TIP3 OH2 OT -0.834000 15.9994 0 + 17144 WT1 5987 TIP3 H1 HT 0.417000 1.0080 0 + 17145 WT1 5987 TIP3 H2 HT 0.417000 1.0080 0 + 17146 WT1 5988 TIP3 OH2 OT -0.834000 15.9994 0 + 17147 WT1 5988 TIP3 H1 HT 0.417000 1.0080 0 + 17148 WT1 5988 TIP3 H2 HT 0.417000 1.0080 0 + 17149 WT1 5989 TIP3 OH2 OT -0.834000 15.9994 0 + 17150 WT1 5989 TIP3 H1 HT 0.417000 1.0080 0 + 17151 WT1 5989 TIP3 H2 HT 0.417000 1.0080 0 + 17152 WT1 5990 TIP3 OH2 OT -0.834000 15.9994 0 + 17153 WT1 5990 TIP3 H1 HT 0.417000 1.0080 0 + 17154 WT1 5990 TIP3 H2 HT 0.417000 1.0080 0 + 17155 WT1 5991 TIP3 OH2 OT -0.834000 15.9994 0 + 17156 WT1 5991 TIP3 H1 HT 0.417000 1.0080 0 + 17157 WT1 5991 TIP3 H2 HT 0.417000 1.0080 0 + 17158 WT1 5994 TIP3 OH2 OT -0.834000 15.9994 0 + 17159 WT1 5994 TIP3 H1 HT 0.417000 1.0080 0 + 17160 WT1 5994 TIP3 H2 HT 0.417000 1.0080 0 + 17161 WT1 5995 TIP3 OH2 OT -0.834000 15.9994 0 + 17162 WT1 5995 TIP3 H1 HT 0.417000 1.0080 0 + 17163 WT1 5995 TIP3 H2 HT 0.417000 1.0080 0 + 17164 WT1 5997 TIP3 OH2 OT -0.834000 15.9994 0 + 17165 WT1 5997 TIP3 H1 HT 0.417000 1.0080 0 + 17166 WT1 5997 TIP3 H2 HT 0.417000 1.0080 0 + 17167 WT1 5998 TIP3 OH2 OT -0.834000 15.9994 0 + 17168 WT1 5998 TIP3 H1 HT 0.417000 1.0080 0 + 17169 WT1 5998 TIP3 H2 HT 0.417000 1.0080 0 + 17170 WT1 5999 TIP3 OH2 OT -0.834000 15.9994 0 + 17171 WT1 5999 TIP3 H1 HT 0.417000 1.0080 0 + 17172 WT1 5999 TIP3 H2 HT 0.417000 1.0080 0 + 17173 WT1 6002 TIP3 OH2 OT -0.834000 15.9994 0 + 17174 WT1 6002 TIP3 H1 HT 0.417000 1.0080 0 + 17175 WT1 6002 TIP3 H2 HT 0.417000 1.0080 0 + 17176 WT1 6003 TIP3 OH2 OT -0.834000 15.9994 0 + 17177 WT1 6003 TIP3 H1 HT 0.417000 1.0080 0 + 17178 WT1 6003 TIP3 H2 HT 0.417000 1.0080 0 + 17179 WT1 6004 TIP3 OH2 OT -0.834000 15.9994 0 + 17180 WT1 6004 TIP3 H1 HT 0.417000 1.0080 0 + 17181 WT1 6004 TIP3 H2 HT 0.417000 1.0080 0 + 17182 WT1 6005 TIP3 OH2 OT -0.834000 15.9994 0 + 17183 WT1 6005 TIP3 H1 HT 0.417000 1.0080 0 + 17184 WT1 6005 TIP3 H2 HT 0.417000 1.0080 0 + 17185 WT1 6006 TIP3 OH2 OT -0.834000 15.9994 0 + 17186 WT1 6006 TIP3 H1 HT 0.417000 1.0080 0 + 17187 WT1 6006 TIP3 H2 HT 0.417000 1.0080 0 + 17188 WT1 6007 TIP3 OH2 OT -0.834000 15.9994 0 + 17189 WT1 6007 TIP3 H1 HT 0.417000 1.0080 0 + 17190 WT1 6007 TIP3 H2 HT 0.417000 1.0080 0 + 17191 WT1 6009 TIP3 OH2 OT -0.834000 15.9994 0 + 17192 WT1 6009 TIP3 H1 HT 0.417000 1.0080 0 + 17193 WT1 6009 TIP3 H2 HT 0.417000 1.0080 0 + 17194 WT1 6010 TIP3 OH2 OT -0.834000 15.9994 0 + 17195 WT1 6010 TIP3 H1 HT 0.417000 1.0080 0 + 17196 WT1 6010 TIP3 H2 HT 0.417000 1.0080 0 + 17197 WT1 6011 TIP3 OH2 OT -0.834000 15.9994 0 + 17198 WT1 6011 TIP3 H1 HT 0.417000 1.0080 0 + 17199 WT1 6011 TIP3 H2 HT 0.417000 1.0080 0 + 17200 WT1 6013 TIP3 OH2 OT -0.834000 15.9994 0 + 17201 WT1 6013 TIP3 H1 HT 0.417000 1.0080 0 + 17202 WT1 6013 TIP3 H2 HT 0.417000 1.0080 0 + 17203 WT1 6014 TIP3 OH2 OT -0.834000 15.9994 0 + 17204 WT1 6014 TIP3 H1 HT 0.417000 1.0080 0 + 17205 WT1 6014 TIP3 H2 HT 0.417000 1.0080 0 + 17206 WT1 6015 TIP3 OH2 OT -0.834000 15.9994 0 + 17207 WT1 6015 TIP3 H1 HT 0.417000 1.0080 0 + 17208 WT1 6015 TIP3 H2 HT 0.417000 1.0080 0 + 17209 WT1 6017 TIP3 OH2 OT -0.834000 15.9994 0 + 17210 WT1 6017 TIP3 H1 HT 0.417000 1.0080 0 + 17211 WT1 6017 TIP3 H2 HT 0.417000 1.0080 0 + 17212 WT1 6018 TIP3 OH2 OT -0.834000 15.9994 0 + 17213 WT1 6018 TIP3 H1 HT 0.417000 1.0080 0 + 17214 WT1 6018 TIP3 H2 HT 0.417000 1.0080 0 + 17215 WT1 6020 TIP3 OH2 OT -0.834000 15.9994 0 + 17216 WT1 6020 TIP3 H1 HT 0.417000 1.0080 0 + 17217 WT1 6020 TIP3 H2 HT 0.417000 1.0080 0 + 17218 WT1 6021 TIP3 OH2 OT -0.834000 15.9994 0 + 17219 WT1 6021 TIP3 H1 HT 0.417000 1.0080 0 + 17220 WT1 6021 TIP3 H2 HT 0.417000 1.0080 0 + 17221 WT1 6022 TIP3 OH2 OT -0.834000 15.9994 0 + 17222 WT1 6022 TIP3 H1 HT 0.417000 1.0080 0 + 17223 WT1 6022 TIP3 H2 HT 0.417000 1.0080 0 + 17224 WT1 6023 TIP3 OH2 OT -0.834000 15.9994 0 + 17225 WT1 6023 TIP3 H1 HT 0.417000 1.0080 0 + 17226 WT1 6023 TIP3 H2 HT 0.417000 1.0080 0 + 17227 WT1 6024 TIP3 OH2 OT -0.834000 15.9994 0 + 17228 WT1 6024 TIP3 H1 HT 0.417000 1.0080 0 + 17229 WT1 6024 TIP3 H2 HT 0.417000 1.0080 0 + 17230 WT1 6025 TIP3 OH2 OT -0.834000 15.9994 0 + 17231 WT1 6025 TIP3 H1 HT 0.417000 1.0080 0 + 17232 WT1 6025 TIP3 H2 HT 0.417000 1.0080 0 + 17233 WT1 6026 TIP3 OH2 OT -0.834000 15.9994 0 + 17234 WT1 6026 TIP3 H1 HT 0.417000 1.0080 0 + 17235 WT1 6026 TIP3 H2 HT 0.417000 1.0080 0 + 17236 WT1 6027 TIP3 OH2 OT -0.834000 15.9994 0 + 17237 WT1 6027 TIP3 H1 HT 0.417000 1.0080 0 + 17238 WT1 6027 TIP3 H2 HT 0.417000 1.0080 0 + 17239 WT1 6030 TIP3 OH2 OT -0.834000 15.9994 0 + 17240 WT1 6030 TIP3 H1 HT 0.417000 1.0080 0 + 17241 WT1 6030 TIP3 H2 HT 0.417000 1.0080 0 + 17242 WT1 6031 TIP3 OH2 OT -0.834000 15.9994 0 + 17243 WT1 6031 TIP3 H1 HT 0.417000 1.0080 0 + 17244 WT1 6031 TIP3 H2 HT 0.417000 1.0080 0 + 17245 WT1 6033 TIP3 OH2 OT -0.834000 15.9994 0 + 17246 WT1 6033 TIP3 H1 HT 0.417000 1.0080 0 + 17247 WT1 6033 TIP3 H2 HT 0.417000 1.0080 0 + 17248 WT1 6034 TIP3 OH2 OT -0.834000 15.9994 0 + 17249 WT1 6034 TIP3 H1 HT 0.417000 1.0080 0 + 17250 WT1 6034 TIP3 H2 HT 0.417000 1.0080 0 + 17251 WT1 6035 TIP3 OH2 OT -0.834000 15.9994 0 + 17252 WT1 6035 TIP3 H1 HT 0.417000 1.0080 0 + 17253 WT1 6035 TIP3 H2 HT 0.417000 1.0080 0 + 17254 WT1 6036 TIP3 OH2 OT -0.834000 15.9994 0 + 17255 WT1 6036 TIP3 H1 HT 0.417000 1.0080 0 + 17256 WT1 6036 TIP3 H2 HT 0.417000 1.0080 0 + 17257 WT1 6037 TIP3 OH2 OT -0.834000 15.9994 0 + 17258 WT1 6037 TIP3 H1 HT 0.417000 1.0080 0 + 17259 WT1 6037 TIP3 H2 HT 0.417000 1.0080 0 + 17260 WT1 6040 TIP3 OH2 OT -0.834000 15.9994 0 + 17261 WT1 6040 TIP3 H1 HT 0.417000 1.0080 0 + 17262 WT1 6040 TIP3 H2 HT 0.417000 1.0080 0 + 17263 WT1 6042 TIP3 OH2 OT -0.834000 15.9994 0 + 17264 WT1 6042 TIP3 H1 HT 0.417000 1.0080 0 + 17265 WT1 6042 TIP3 H2 HT 0.417000 1.0080 0 + 17266 WT1 6044 TIP3 OH2 OT -0.834000 15.9994 0 + 17267 WT1 6044 TIP3 H1 HT 0.417000 1.0080 0 + 17268 WT1 6044 TIP3 H2 HT 0.417000 1.0080 0 + 17269 WT1 6045 TIP3 OH2 OT -0.834000 15.9994 0 + 17270 WT1 6045 TIP3 H1 HT 0.417000 1.0080 0 + 17271 WT1 6045 TIP3 H2 HT 0.417000 1.0080 0 + 17272 WT1 6046 TIP3 OH2 OT -0.834000 15.9994 0 + 17273 WT1 6046 TIP3 H1 HT 0.417000 1.0080 0 + 17274 WT1 6046 TIP3 H2 HT 0.417000 1.0080 0 + 17275 WT1 6048 TIP3 OH2 OT -0.834000 15.9994 0 + 17276 WT1 6048 TIP3 H1 HT 0.417000 1.0080 0 + 17277 WT1 6048 TIP3 H2 HT 0.417000 1.0080 0 + 17278 WT1 6049 TIP3 OH2 OT -0.834000 15.9994 0 + 17279 WT1 6049 TIP3 H1 HT 0.417000 1.0080 0 + 17280 WT1 6049 TIP3 H2 HT 0.417000 1.0080 0 + 17281 WT1 6050 TIP3 OH2 OT -0.834000 15.9994 0 + 17282 WT1 6050 TIP3 H1 HT 0.417000 1.0080 0 + 17283 WT1 6050 TIP3 H2 HT 0.417000 1.0080 0 + 17284 WT1 6051 TIP3 OH2 OT -0.834000 15.9994 0 + 17285 WT1 6051 TIP3 H1 HT 0.417000 1.0080 0 + 17286 WT1 6051 TIP3 H2 HT 0.417000 1.0080 0 + 17287 WT1 6052 TIP3 OH2 OT -0.834000 15.9994 0 + 17288 WT1 6052 TIP3 H1 HT 0.417000 1.0080 0 + 17289 WT1 6052 TIP3 H2 HT 0.417000 1.0080 0 + 17290 WT1 6053 TIP3 OH2 OT -0.834000 15.9994 0 + 17291 WT1 6053 TIP3 H1 HT 0.417000 1.0080 0 + 17292 WT1 6053 TIP3 H2 HT 0.417000 1.0080 0 + 17293 WT1 6054 TIP3 OH2 OT -0.834000 15.9994 0 + 17294 WT1 6054 TIP3 H1 HT 0.417000 1.0080 0 + 17295 WT1 6054 TIP3 H2 HT 0.417000 1.0080 0 + 17296 WT1 6055 TIP3 OH2 OT -0.834000 15.9994 0 + 17297 WT1 6055 TIP3 H1 HT 0.417000 1.0080 0 + 17298 WT1 6055 TIP3 H2 HT 0.417000 1.0080 0 + 17299 WT1 6056 TIP3 OH2 OT -0.834000 15.9994 0 + 17300 WT1 6056 TIP3 H1 HT 0.417000 1.0080 0 + 17301 WT1 6056 TIP3 H2 HT 0.417000 1.0080 0 + 17302 WT1 6058 TIP3 OH2 OT -0.834000 15.9994 0 + 17303 WT1 6058 TIP3 H1 HT 0.417000 1.0080 0 + 17304 WT1 6058 TIP3 H2 HT 0.417000 1.0080 0 + 17305 WT1 6059 TIP3 OH2 OT -0.834000 15.9994 0 + 17306 WT1 6059 TIP3 H1 HT 0.417000 1.0080 0 + 17307 WT1 6059 TIP3 H2 HT 0.417000 1.0080 0 + 17308 WT1 6061 TIP3 OH2 OT -0.834000 15.9994 0 + 17309 WT1 6061 TIP3 H1 HT 0.417000 1.0080 0 + 17310 WT1 6061 TIP3 H2 HT 0.417000 1.0080 0 + 17311 WT1 6062 TIP3 OH2 OT -0.834000 15.9994 0 + 17312 WT1 6062 TIP3 H1 HT 0.417000 1.0080 0 + 17313 WT1 6062 TIP3 H2 HT 0.417000 1.0080 0 + 17314 WT1 6063 TIP3 OH2 OT -0.834000 15.9994 0 + 17315 WT1 6063 TIP3 H1 HT 0.417000 1.0080 0 + 17316 WT1 6063 TIP3 H2 HT 0.417000 1.0080 0 + 17317 WT1 6064 TIP3 OH2 OT -0.834000 15.9994 0 + 17318 WT1 6064 TIP3 H1 HT 0.417000 1.0080 0 + 17319 WT1 6064 TIP3 H2 HT 0.417000 1.0080 0 + 17320 WT1 6065 TIP3 OH2 OT -0.834000 15.9994 0 + 17321 WT1 6065 TIP3 H1 HT 0.417000 1.0080 0 + 17322 WT1 6065 TIP3 H2 HT 0.417000 1.0080 0 + 17323 WT1 6066 TIP3 OH2 OT -0.834000 15.9994 0 + 17324 WT1 6066 TIP3 H1 HT 0.417000 1.0080 0 + 17325 WT1 6066 TIP3 H2 HT 0.417000 1.0080 0 + 17326 WT1 6068 TIP3 OH2 OT -0.834000 15.9994 0 + 17327 WT1 6068 TIP3 H1 HT 0.417000 1.0080 0 + 17328 WT1 6068 TIP3 H2 HT 0.417000 1.0080 0 + 17329 WT1 6069 TIP3 OH2 OT -0.834000 15.9994 0 + 17330 WT1 6069 TIP3 H1 HT 0.417000 1.0080 0 + 17331 WT1 6069 TIP3 H2 HT 0.417000 1.0080 0 + 17332 WT1 6070 TIP3 OH2 OT -0.834000 15.9994 0 + 17333 WT1 6070 TIP3 H1 HT 0.417000 1.0080 0 + 17334 WT1 6070 TIP3 H2 HT 0.417000 1.0080 0 + 17335 WT1 6071 TIP3 OH2 OT -0.834000 15.9994 0 + 17336 WT1 6071 TIP3 H1 HT 0.417000 1.0080 0 + 17337 WT1 6071 TIP3 H2 HT 0.417000 1.0080 0 + 17338 WT1 6072 TIP3 OH2 OT -0.834000 15.9994 0 + 17339 WT1 6072 TIP3 H1 HT 0.417000 1.0080 0 + 17340 WT1 6072 TIP3 H2 HT 0.417000 1.0080 0 + 17341 WT1 6073 TIP3 OH2 OT -0.834000 15.9994 0 + 17342 WT1 6073 TIP3 H1 HT 0.417000 1.0080 0 + 17343 WT1 6073 TIP3 H2 HT 0.417000 1.0080 0 + 17344 WT1 6074 TIP3 OH2 OT -0.834000 15.9994 0 + 17345 WT1 6074 TIP3 H1 HT 0.417000 1.0080 0 + 17346 WT1 6074 TIP3 H2 HT 0.417000 1.0080 0 + 17347 WT1 6076 TIP3 OH2 OT -0.834000 15.9994 0 + 17348 WT1 6076 TIP3 H1 HT 0.417000 1.0080 0 + 17349 WT1 6076 TIP3 H2 HT 0.417000 1.0080 0 + 17350 WT1 6077 TIP3 OH2 OT -0.834000 15.9994 0 + 17351 WT1 6077 TIP3 H1 HT 0.417000 1.0080 0 + 17352 WT1 6077 TIP3 H2 HT 0.417000 1.0080 0 + 17353 WT1 6078 TIP3 OH2 OT -0.834000 15.9994 0 + 17354 WT1 6078 TIP3 H1 HT 0.417000 1.0080 0 + 17355 WT1 6078 TIP3 H2 HT 0.417000 1.0080 0 + 17356 WT1 6079 TIP3 OH2 OT -0.834000 15.9994 0 + 17357 WT1 6079 TIP3 H1 HT 0.417000 1.0080 0 + 17358 WT1 6079 TIP3 H2 HT 0.417000 1.0080 0 + 17359 WT1 6081 TIP3 OH2 OT -0.834000 15.9994 0 + 17360 WT1 6081 TIP3 H1 HT 0.417000 1.0080 0 + 17361 WT1 6081 TIP3 H2 HT 0.417000 1.0080 0 + 17362 WT1 6083 TIP3 OH2 OT -0.834000 15.9994 0 + 17363 WT1 6083 TIP3 H1 HT 0.417000 1.0080 0 + 17364 WT1 6083 TIP3 H2 HT 0.417000 1.0080 0 + 17365 WT1 6084 TIP3 OH2 OT -0.834000 15.9994 0 + 17366 WT1 6084 TIP3 H1 HT 0.417000 1.0080 0 + 17367 WT1 6084 TIP3 H2 HT 0.417000 1.0080 0 + 17368 WT1 6086 TIP3 OH2 OT -0.834000 15.9994 0 + 17369 WT1 6086 TIP3 H1 HT 0.417000 1.0080 0 + 17370 WT1 6086 TIP3 H2 HT 0.417000 1.0080 0 + 17371 WT1 6087 TIP3 OH2 OT -0.834000 15.9994 0 + 17372 WT1 6087 TIP3 H1 HT 0.417000 1.0080 0 + 17373 WT1 6087 TIP3 H2 HT 0.417000 1.0080 0 + 17374 WT1 6088 TIP3 OH2 OT -0.834000 15.9994 0 + 17375 WT1 6088 TIP3 H1 HT 0.417000 1.0080 0 + 17376 WT1 6088 TIP3 H2 HT 0.417000 1.0080 0 + 17377 WT1 6089 TIP3 OH2 OT -0.834000 15.9994 0 + 17378 WT1 6089 TIP3 H1 HT 0.417000 1.0080 0 + 17379 WT1 6089 TIP3 H2 HT 0.417000 1.0080 0 + 17380 WT1 6090 TIP3 OH2 OT -0.834000 15.9994 0 + 17381 WT1 6090 TIP3 H1 HT 0.417000 1.0080 0 + 17382 WT1 6090 TIP3 H2 HT 0.417000 1.0080 0 + 17383 WT1 6091 TIP3 OH2 OT -0.834000 15.9994 0 + 17384 WT1 6091 TIP3 H1 HT 0.417000 1.0080 0 + 17385 WT1 6091 TIP3 H2 HT 0.417000 1.0080 0 + 17386 WT1 6092 TIP3 OH2 OT -0.834000 15.9994 0 + 17387 WT1 6092 TIP3 H1 HT 0.417000 1.0080 0 + 17388 WT1 6092 TIP3 H2 HT 0.417000 1.0080 0 + 17389 WT1 6093 TIP3 OH2 OT -0.834000 15.9994 0 + 17390 WT1 6093 TIP3 H1 HT 0.417000 1.0080 0 + 17391 WT1 6093 TIP3 H2 HT 0.417000 1.0080 0 + 17392 WT1 6094 TIP3 OH2 OT -0.834000 15.9994 0 + 17393 WT1 6094 TIP3 H1 HT 0.417000 1.0080 0 + 17394 WT1 6094 TIP3 H2 HT 0.417000 1.0080 0 + 17395 WT1 6095 TIP3 OH2 OT -0.834000 15.9994 0 + 17396 WT1 6095 TIP3 H1 HT 0.417000 1.0080 0 + 17397 WT1 6095 TIP3 H2 HT 0.417000 1.0080 0 + 17398 WT1 6096 TIP3 OH2 OT -0.834000 15.9994 0 + 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6163 TIP3 OH2 OT -0.834000 15.9994 0 + 17591 WT1 6163 TIP3 H1 HT 0.417000 1.0080 0 + 17592 WT1 6163 TIP3 H2 HT 0.417000 1.0080 0 + 17593 WT1 6165 TIP3 OH2 OT -0.834000 15.9994 0 + 17594 WT1 6165 TIP3 H1 HT 0.417000 1.0080 0 + 17595 WT1 6165 TIP3 H2 HT 0.417000 1.0080 0 + 17596 WT1 6166 TIP3 OH2 OT -0.834000 15.9994 0 + 17597 WT1 6166 TIP3 H1 HT 0.417000 1.0080 0 + 17598 WT1 6166 TIP3 H2 HT 0.417000 1.0080 0 + 17599 WT1 6167 TIP3 OH2 OT -0.834000 15.9994 0 + 17600 WT1 6167 TIP3 H1 HT 0.417000 1.0080 0 + 17601 WT1 6167 TIP3 H2 HT 0.417000 1.0080 0 + 17602 WT1 6168 TIP3 OH2 OT -0.834000 15.9994 0 + 17603 WT1 6168 TIP3 H1 HT 0.417000 1.0080 0 + 17604 WT1 6168 TIP3 H2 HT 0.417000 1.0080 0 + 17605 WT1 6169 TIP3 OH2 OT -0.834000 15.9994 0 + 17606 WT1 6169 TIP3 H1 HT 0.417000 1.0080 0 + 17607 WT1 6169 TIP3 H2 HT 0.417000 1.0080 0 + 17608 WT1 6170 TIP3 OH2 OT -0.834000 15.9994 0 + 17609 WT1 6170 TIP3 H1 HT 0.417000 1.0080 0 + 17610 WT1 6170 TIP3 H2 HT 0.417000 1.0080 0 + 17611 WT1 6171 TIP3 OH2 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17654 WT1 6187 TIP3 H1 HT 0.417000 1.0080 0 + 17655 WT1 6187 TIP3 H2 HT 0.417000 1.0080 0 + 17656 WT1 6188 TIP3 OH2 OT -0.834000 15.9994 0 + 17657 WT1 6188 TIP3 H1 HT 0.417000 1.0080 0 + 17658 WT1 6188 TIP3 H2 HT 0.417000 1.0080 0 + 17659 WT1 6189 TIP3 OH2 OT -0.834000 15.9994 0 + 17660 WT1 6189 TIP3 H1 HT 0.417000 1.0080 0 + 17661 WT1 6189 TIP3 H2 HT 0.417000 1.0080 0 + 17662 WT1 6190 TIP3 OH2 OT -0.834000 15.9994 0 + 17663 WT1 6190 TIP3 H1 HT 0.417000 1.0080 0 + 17664 WT1 6190 TIP3 H2 HT 0.417000 1.0080 0 + 17665 WT1 6191 TIP3 OH2 OT -0.834000 15.9994 0 + 17666 WT1 6191 TIP3 H1 HT 0.417000 1.0080 0 + 17667 WT1 6191 TIP3 H2 HT 0.417000 1.0080 0 + 17668 WT1 6192 TIP3 OH2 OT -0.834000 15.9994 0 + 17669 WT1 6192 TIP3 H1 HT 0.417000 1.0080 0 + 17670 WT1 6192 TIP3 H2 HT 0.417000 1.0080 0 + 17671 WT1 6193 TIP3 OH2 OT -0.834000 15.9994 0 + 17672 WT1 6193 TIP3 H1 HT 0.417000 1.0080 0 + 17673 WT1 6193 TIP3 H2 HT 0.417000 1.0080 0 + 17674 WT1 6195 TIP3 OH2 OT -0.834000 15.9994 0 + 17675 WT1 6195 TIP3 H1 HT 0.417000 1.0080 0 + 17676 WT1 6195 TIP3 H2 HT 0.417000 1.0080 0 + 17677 WT1 6196 TIP3 OH2 OT -0.834000 15.9994 0 + 17678 WT1 6196 TIP3 H1 HT 0.417000 1.0080 0 + 17679 WT1 6196 TIP3 H2 HT 0.417000 1.0080 0 + 17680 WT1 6197 TIP3 OH2 OT -0.834000 15.9994 0 + 17681 WT1 6197 TIP3 H1 HT 0.417000 1.0080 0 + 17682 WT1 6197 TIP3 H2 HT 0.417000 1.0080 0 + 17683 WT1 6198 TIP3 OH2 OT -0.834000 15.9994 0 + 17684 WT1 6198 TIP3 H1 HT 0.417000 1.0080 0 + 17685 WT1 6198 TIP3 H2 HT 0.417000 1.0080 0 + 17686 WT1 6199 TIP3 OH2 OT -0.834000 15.9994 0 + 17687 WT1 6199 TIP3 H1 HT 0.417000 1.0080 0 + 17688 WT1 6199 TIP3 H2 HT 0.417000 1.0080 0 + 17689 WT1 6200 TIP3 OH2 OT -0.834000 15.9994 0 + 17690 WT1 6200 TIP3 H1 HT 0.417000 1.0080 0 + 17691 WT1 6200 TIP3 H2 HT 0.417000 1.0080 0 + 17692 WT1 6201 TIP3 OH2 OT -0.834000 15.9994 0 + 17693 WT1 6201 TIP3 H1 HT 0.417000 1.0080 0 + 17694 WT1 6201 TIP3 H2 HT 0.417000 1.0080 0 + 17695 WT1 6202 TIP3 OH2 OT -0.834000 15.9994 0 + 17696 WT1 6202 TIP3 H1 HT 0.417000 1.0080 0 + 17697 WT1 6202 TIP3 H2 HT 0.417000 1.0080 0 + 17698 WT1 6203 TIP3 OH2 OT -0.834000 15.9994 0 + 17699 WT1 6203 TIP3 H1 HT 0.417000 1.0080 0 + 17700 WT1 6203 TIP3 H2 HT 0.417000 1.0080 0 + 17701 WT1 6204 TIP3 OH2 OT -0.834000 15.9994 0 + 17702 WT1 6204 TIP3 H1 HT 0.417000 1.0080 0 + 17703 WT1 6204 TIP3 H2 HT 0.417000 1.0080 0 + 17704 WT1 6205 TIP3 OH2 OT -0.834000 15.9994 0 + 17705 WT1 6205 TIP3 H1 HT 0.417000 1.0080 0 + 17706 WT1 6205 TIP3 H2 HT 0.417000 1.0080 0 + 17707 WT1 6206 TIP3 OH2 OT -0.834000 15.9994 0 + 17708 WT1 6206 TIP3 H1 HT 0.417000 1.0080 0 + 17709 WT1 6206 TIP3 H2 HT 0.417000 1.0080 0 + 17710 WT1 6207 TIP3 OH2 OT -0.834000 15.9994 0 + 17711 WT1 6207 TIP3 H1 HT 0.417000 1.0080 0 + 17712 WT1 6207 TIP3 H2 HT 0.417000 1.0080 0 + 17713 WT1 6208 TIP3 OH2 OT -0.834000 15.9994 0 + 17714 WT1 6208 TIP3 H1 HT 0.417000 1.0080 0 + 17715 WT1 6208 TIP3 H2 HT 0.417000 1.0080 0 + 17716 WT1 6209 TIP3 OH2 OT -0.834000 15.9994 0 + 17717 WT1 6209 TIP3 H1 HT 0.417000 1.0080 0 + 17718 WT1 6209 TIP3 H2 HT 0.417000 1.0080 0 + 17719 WT1 6210 TIP3 OH2 OT -0.834000 15.9994 0 + 17720 WT1 6210 TIP3 H1 HT 0.417000 1.0080 0 + 17721 WT1 6210 TIP3 H2 HT 0.417000 1.0080 0 + 17722 WT1 6211 TIP3 OH2 OT -0.834000 15.9994 0 + 17723 WT1 6211 TIP3 H1 HT 0.417000 1.0080 0 + 17724 WT1 6211 TIP3 H2 HT 0.417000 1.0080 0 + 17725 WT1 6212 TIP3 OH2 OT -0.834000 15.9994 0 + 17726 WT1 6212 TIP3 H1 HT 0.417000 1.0080 0 + 17727 WT1 6212 TIP3 H2 HT 0.417000 1.0080 0 + 17728 WT1 6213 TIP3 OH2 OT -0.834000 15.9994 0 + 17729 WT1 6213 TIP3 H1 HT 0.417000 1.0080 0 + 17730 WT1 6213 TIP3 H2 HT 0.417000 1.0080 0 + 17731 WT1 6214 TIP3 OH2 OT -0.834000 15.9994 0 + 17732 WT1 6214 TIP3 H1 HT 0.417000 1.0080 0 + 17733 WT1 6214 TIP3 H2 HT 0.417000 1.0080 0 + 17734 WT1 6215 TIP3 OH2 OT -0.834000 15.9994 0 + 17735 WT1 6215 TIP3 H1 HT 0.417000 1.0080 0 + 17736 WT1 6215 TIP3 H2 HT 0.417000 1.0080 0 + 17737 WT1 6216 TIP3 OH2 OT -0.834000 15.9994 0 + 17738 WT1 6216 TIP3 H1 HT 0.417000 1.0080 0 + 17739 WT1 6216 TIP3 H2 HT 0.417000 1.0080 0 + 17740 WT1 6217 TIP3 OH2 OT -0.834000 15.9994 0 + 17741 WT1 6217 TIP3 H1 HT 0.417000 1.0080 0 + 17742 WT1 6217 TIP3 H2 HT 0.417000 1.0080 0 + 17743 WT1 6218 TIP3 OH2 OT -0.834000 15.9994 0 + 17744 WT1 6218 TIP3 H1 HT 0.417000 1.0080 0 + 17745 WT1 6218 TIP3 H2 HT 0.417000 1.0080 0 + 17746 WT1 6219 TIP3 OH2 OT -0.834000 15.9994 0 + 17747 WT1 6219 TIP3 H1 HT 0.417000 1.0080 0 + 17748 WT1 6219 TIP3 H2 HT 0.417000 1.0080 0 + 17749 WT1 6220 TIP3 OH2 OT -0.834000 15.9994 0 + 17750 WT1 6220 TIP3 H1 HT 0.417000 1.0080 0 + 17751 WT1 6220 TIP3 H2 HT 0.417000 1.0080 0 + 17752 WT1 6221 TIP3 OH2 OT -0.834000 15.9994 0 + 17753 WT1 6221 TIP3 H1 HT 0.417000 1.0080 0 + 17754 WT1 6221 TIP3 H2 HT 0.417000 1.0080 0 + 17755 WT1 6222 TIP3 OH2 OT -0.834000 15.9994 0 + 17756 WT1 6222 TIP3 H1 HT 0.417000 1.0080 0 + 17757 WT1 6222 TIP3 H2 HT 0.417000 1.0080 0 + 17758 WT1 6223 TIP3 OH2 OT -0.834000 15.9994 0 + 17759 WT1 6223 TIP3 H1 HT 0.417000 1.0080 0 + 17760 WT1 6223 TIP3 H2 HT 0.417000 1.0080 0 + 17761 WT1 6224 TIP3 OH2 OT -0.834000 15.9994 0 + 17762 WT1 6224 TIP3 H1 HT 0.417000 1.0080 0 + 17763 WT1 6224 TIP3 H2 HT 0.417000 1.0080 0 + 17764 WT1 6225 TIP3 OH2 OT -0.834000 15.9994 0 + 17765 WT1 6225 TIP3 H1 HT 0.417000 1.0080 0 + 17766 WT1 6225 TIP3 H2 HT 0.417000 1.0080 0 + 17767 WT1 6226 TIP3 OH2 OT -0.834000 15.9994 0 + 17768 WT1 6226 TIP3 H1 HT 0.417000 1.0080 0 + 17769 WT1 6226 TIP3 H2 HT 0.417000 1.0080 0 + 17770 WT1 6227 TIP3 OH2 OT -0.834000 15.9994 0 + 17771 WT1 6227 TIP3 H1 HT 0.417000 1.0080 0 + 17772 WT1 6227 TIP3 H2 HT 0.417000 1.0080 0 + 17773 WT1 6228 TIP3 OH2 OT -0.834000 15.9994 0 + 17774 WT1 6228 TIP3 H1 HT 0.417000 1.0080 0 + 17775 WT1 6228 TIP3 H2 HT 0.417000 1.0080 0 + 17776 WT1 6229 TIP3 OH2 OT -0.834000 15.9994 0 + 17777 WT1 6229 TIP3 H1 HT 0.417000 1.0080 0 + 17778 WT1 6229 TIP3 H2 HT 0.417000 1.0080 0 + 17779 WT1 6231 TIP3 OH2 OT -0.834000 15.9994 0 + 17780 WT1 6231 TIP3 H1 HT 0.417000 1.0080 0 + 17781 WT1 6231 TIP3 H2 HT 0.417000 1.0080 0 + 17782 WT1 6232 TIP3 OH2 OT -0.834000 15.9994 0 + 17783 WT1 6232 TIP3 H1 HT 0.417000 1.0080 0 + 17784 WT1 6232 TIP3 H2 HT 0.417000 1.0080 0 + 17785 WT1 6233 TIP3 OH2 OT -0.834000 15.9994 0 + 17786 WT1 6233 TIP3 H1 HT 0.417000 1.0080 0 + 17787 WT1 6233 TIP3 H2 HT 0.417000 1.0080 0 + 17788 WT1 6234 TIP3 OH2 OT -0.834000 15.9994 0 + 17789 WT1 6234 TIP3 H1 HT 0.417000 1.0080 0 + 17790 WT1 6234 TIP3 H2 HT 0.417000 1.0080 0 + 17791 WT1 6235 TIP3 OH2 OT -0.834000 15.9994 0 + 17792 WT1 6235 TIP3 H1 HT 0.417000 1.0080 0 + 17793 WT1 6235 TIP3 H2 HT 0.417000 1.0080 0 + 17794 WT1 6236 TIP3 OH2 OT -0.834000 15.9994 0 + 17795 WT1 6236 TIP3 H1 HT 0.417000 1.0080 0 + 17796 WT1 6236 TIP3 H2 HT 0.417000 1.0080 0 + 17797 WT1 6237 TIP3 OH2 OT -0.834000 15.9994 0 + 17798 WT1 6237 TIP3 H1 HT 0.417000 1.0080 0 + 17799 WT1 6237 TIP3 H2 HT 0.417000 1.0080 0 + 17800 WT1 6238 TIP3 OH2 OT -0.834000 15.9994 0 + 17801 WT1 6238 TIP3 H1 HT 0.417000 1.0080 0 + 17802 WT1 6238 TIP3 H2 HT 0.417000 1.0080 0 + 17803 WT1 6239 TIP3 OH2 OT -0.834000 15.9994 0 + 17804 WT1 6239 TIP3 H1 HT 0.417000 1.0080 0 + 17805 WT1 6239 TIP3 H2 HT 0.417000 1.0080 0 + 17806 WT1 6240 TIP3 OH2 OT -0.834000 15.9994 0 + 17807 WT1 6240 TIP3 H1 HT 0.417000 1.0080 0 + 17808 WT1 6240 TIP3 H2 HT 0.417000 1.0080 0 + 17809 WT1 6241 TIP3 OH2 OT -0.834000 15.9994 0 + 17810 WT1 6241 TIP3 H1 HT 0.417000 1.0080 0 + 17811 WT1 6241 TIP3 H2 HT 0.417000 1.0080 0 + 17812 WT1 6242 TIP3 OH2 OT -0.834000 15.9994 0 + 17813 WT1 6242 TIP3 H1 HT 0.417000 1.0080 0 + 17814 WT1 6242 TIP3 H2 HT 0.417000 1.0080 0 + 17815 WT1 6243 TIP3 OH2 OT -0.834000 15.9994 0 + 17816 WT1 6243 TIP3 H1 HT 0.417000 1.0080 0 + 17817 WT1 6243 TIP3 H2 HT 0.417000 1.0080 0 + 17818 WT1 6244 TIP3 OH2 OT -0.834000 15.9994 0 + 17819 WT1 6244 TIP3 H1 HT 0.417000 1.0080 0 + 17820 WT1 6244 TIP3 H2 HT 0.417000 1.0080 0 + 17821 WT1 6245 TIP3 OH2 OT -0.834000 15.9994 0 + 17822 WT1 6245 TIP3 H1 HT 0.417000 1.0080 0 + 17823 WT1 6245 TIP3 H2 HT 0.417000 1.0080 0 + 17824 WT1 6246 TIP3 OH2 OT -0.834000 15.9994 0 + 17825 WT1 6246 TIP3 H1 HT 0.417000 1.0080 0 + 17826 WT1 6246 TIP3 H2 HT 0.417000 1.0080 0 + 17827 WT1 6248 TIP3 OH2 OT -0.834000 15.9994 0 + 17828 WT1 6248 TIP3 H1 HT 0.417000 1.0080 0 + 17829 WT1 6248 TIP3 H2 HT 0.417000 1.0080 0 + 17830 WT1 6249 TIP3 OH2 OT -0.834000 15.9994 0 + 17831 WT1 6249 TIP3 H1 HT 0.417000 1.0080 0 + 17832 WT1 6249 TIP3 H2 HT 0.417000 1.0080 0 + 17833 WT1 6250 TIP3 OH2 OT -0.834000 15.9994 0 + 17834 WT1 6250 TIP3 H1 HT 0.417000 1.0080 0 + 17835 WT1 6250 TIP3 H2 HT 0.417000 1.0080 0 + 17836 WT1 6251 TIP3 OH2 OT -0.834000 15.9994 0 + 17837 WT1 6251 TIP3 H1 HT 0.417000 1.0080 0 + 17838 WT1 6251 TIP3 H2 HT 0.417000 1.0080 0 + 17839 WT1 6252 TIP3 OH2 OT -0.834000 15.9994 0 + 17840 WT1 6252 TIP3 H1 HT 0.417000 1.0080 0 + 17841 WT1 6252 TIP3 H2 HT 0.417000 1.0080 0 + 17842 WT1 6253 TIP3 OH2 OT -0.834000 15.9994 0 + 17843 WT1 6253 TIP3 H1 HT 0.417000 1.0080 0 + 17844 WT1 6253 TIP3 H2 HT 0.417000 1.0080 0 + 17845 WT1 6254 TIP3 OH2 OT -0.834000 15.9994 0 + 17846 WT1 6254 TIP3 H1 HT 0.417000 1.0080 0 + 17847 WT1 6254 TIP3 H2 HT 0.417000 1.0080 0 + 17848 WT1 6255 TIP3 OH2 OT -0.834000 15.9994 0 + 17849 WT1 6255 TIP3 H1 HT 0.417000 1.0080 0 + 17850 WT1 6255 TIP3 H2 HT 0.417000 1.0080 0 + 17851 WT1 6256 TIP3 OH2 OT -0.834000 15.9994 0 + 17852 WT1 6256 TIP3 H1 HT 0.417000 1.0080 0 + 17853 WT1 6256 TIP3 H2 HT 0.417000 1.0080 0 + 17854 WT1 6257 TIP3 OH2 OT -0.834000 15.9994 0 + 17855 WT1 6257 TIP3 H1 HT 0.417000 1.0080 0 + 17856 WT1 6257 TIP3 H2 HT 0.417000 1.0080 0 + 17857 WT1 6258 TIP3 OH2 OT -0.834000 15.9994 0 + 17858 WT1 6258 TIP3 H1 HT 0.417000 1.0080 0 + 17859 WT1 6258 TIP3 H2 HT 0.417000 1.0080 0 + 17860 WT1 6260 TIP3 OH2 OT -0.834000 15.9994 0 + 17861 WT1 6260 TIP3 H1 HT 0.417000 1.0080 0 + 17862 WT1 6260 TIP3 H2 HT 0.417000 1.0080 0 + 17863 WT1 6261 TIP3 OH2 OT -0.834000 15.9994 0 + 17864 WT1 6261 TIP3 H1 HT 0.417000 1.0080 0 + 17865 WT1 6261 TIP3 H2 HT 0.417000 1.0080 0 + 17866 WT1 6263 TIP3 OH2 OT -0.834000 15.9994 0 + 17867 WT1 6263 TIP3 H1 HT 0.417000 1.0080 0 + 17868 WT1 6263 TIP3 H2 HT 0.417000 1.0080 0 + 17869 WT1 6264 TIP3 OH2 OT -0.834000 15.9994 0 + 17870 WT1 6264 TIP3 H1 HT 0.417000 1.0080 0 + 17871 WT1 6264 TIP3 H2 HT 0.417000 1.0080 0 + 17872 WT1 6265 TIP3 OH2 OT -0.834000 15.9994 0 + 17873 WT1 6265 TIP3 H1 HT 0.417000 1.0080 0 + 17874 WT1 6265 TIP3 H2 HT 0.417000 1.0080 0 + 17875 WT1 6266 TIP3 OH2 OT -0.834000 15.9994 0 + 17876 WT1 6266 TIP3 H1 HT 0.417000 1.0080 0 + 17877 WT1 6266 TIP3 H2 HT 0.417000 1.0080 0 + 17878 WT1 6267 TIP3 OH2 OT -0.834000 15.9994 0 + 17879 WT1 6267 TIP3 H1 HT 0.417000 1.0080 0 + 17880 WT1 6267 TIP3 H2 HT 0.417000 1.0080 0 + 17881 WT1 6268 TIP3 OH2 OT -0.834000 15.9994 0 + 17882 WT1 6268 TIP3 H1 HT 0.417000 1.0080 0 + 17883 WT1 6268 TIP3 H2 HT 0.417000 1.0080 0 + 17884 WT1 6269 TIP3 OH2 OT -0.834000 15.9994 0 + 17885 WT1 6269 TIP3 H1 HT 0.417000 1.0080 0 + 17886 WT1 6269 TIP3 H2 HT 0.417000 1.0080 0 + 17887 WT1 6270 TIP3 OH2 OT -0.834000 15.9994 0 + 17888 WT1 6270 TIP3 H1 HT 0.417000 1.0080 0 + 17889 WT1 6270 TIP3 H2 HT 0.417000 1.0080 0 + 17890 WT1 6271 TIP3 OH2 OT -0.834000 15.9994 0 + 17891 WT1 6271 TIP3 H1 HT 0.417000 1.0080 0 + 17892 WT1 6271 TIP3 H2 HT 0.417000 1.0080 0 + 17893 WT1 6272 TIP3 OH2 OT -0.834000 15.9994 0 + 17894 WT1 6272 TIP3 H1 HT 0.417000 1.0080 0 + 17895 WT1 6272 TIP3 H2 HT 0.417000 1.0080 0 + 17896 WT1 6273 TIP3 OH2 OT -0.834000 15.9994 0 + 17897 WT1 6273 TIP3 H1 HT 0.417000 1.0080 0 + 17898 WT1 6273 TIP3 H2 HT 0.417000 1.0080 0 + 17899 WT1 6274 TIP3 OH2 OT -0.834000 15.9994 0 + 17900 WT1 6274 TIP3 H1 HT 0.417000 1.0080 0 + 17901 WT1 6274 TIP3 H2 HT 0.417000 1.0080 0 + 17902 WT1 6275 TIP3 OH2 OT -0.834000 15.9994 0 + 17903 WT1 6275 TIP3 H1 HT 0.417000 1.0080 0 + 17904 WT1 6275 TIP3 H2 HT 0.417000 1.0080 0 + 17905 WT1 6276 TIP3 OH2 OT -0.834000 15.9994 0 + 17906 WT1 6276 TIP3 H1 HT 0.417000 1.0080 0 + 17907 WT1 6276 TIP3 H2 HT 0.417000 1.0080 0 + 17908 WT1 6277 TIP3 OH2 OT -0.834000 15.9994 0 + 17909 WT1 6277 TIP3 H1 HT 0.417000 1.0080 0 + 17910 WT1 6277 TIP3 H2 HT 0.417000 1.0080 0 + 17911 WT1 6278 TIP3 OH2 OT -0.834000 15.9994 0 + 17912 WT1 6278 TIP3 H1 HT 0.417000 1.0080 0 + 17913 WT1 6278 TIP3 H2 HT 0.417000 1.0080 0 + 17914 WT1 6279 TIP3 OH2 OT -0.834000 15.9994 0 + 17915 WT1 6279 TIP3 H1 HT 0.417000 1.0080 0 + 17916 WT1 6279 TIP3 H2 HT 0.417000 1.0080 0 + 17917 WT1 6280 TIP3 OH2 OT -0.834000 15.9994 0 + 17918 WT1 6280 TIP3 H1 HT 0.417000 1.0080 0 + 17919 WT1 6280 TIP3 H2 HT 0.417000 1.0080 0 + 17920 WT1 6281 TIP3 OH2 OT -0.834000 15.9994 0 + 17921 WT1 6281 TIP3 H1 HT 0.417000 1.0080 0 + 17922 WT1 6281 TIP3 H2 HT 0.417000 1.0080 0 + 17923 WT1 6282 TIP3 OH2 OT -0.834000 15.9994 0 + 17924 WT1 6282 TIP3 H1 HT 0.417000 1.0080 0 + 17925 WT1 6282 TIP3 H2 HT 0.417000 1.0080 0 + 17926 WT1 6283 TIP3 OH2 OT -0.834000 15.9994 0 + 17927 WT1 6283 TIP3 H1 HT 0.417000 1.0080 0 + 17928 WT1 6283 TIP3 H2 HT 0.417000 1.0080 0 + 17929 WT1 6284 TIP3 OH2 OT -0.834000 15.9994 0 + 17930 WT1 6284 TIP3 H1 HT 0.417000 1.0080 0 + 17931 WT1 6284 TIP3 H2 HT 0.417000 1.0080 0 + 17932 WT1 6285 TIP3 OH2 OT -0.834000 15.9994 0 + 17933 WT1 6285 TIP3 H1 HT 0.417000 1.0080 0 + 17934 WT1 6285 TIP3 H2 HT 0.417000 1.0080 0 + 17935 WT1 6286 TIP3 OH2 OT -0.834000 15.9994 0 + 17936 WT1 6286 TIP3 H1 HT 0.417000 1.0080 0 + 17937 WT1 6286 TIP3 H2 HT 0.417000 1.0080 0 + 17938 WT1 6287 TIP3 OH2 OT -0.834000 15.9994 0 + 17939 WT1 6287 TIP3 H1 HT 0.417000 1.0080 0 + 17940 WT1 6287 TIP3 H2 HT 0.417000 1.0080 0 + 17941 WT1 6288 TIP3 OH2 OT -0.834000 15.9994 0 + 17942 WT1 6288 TIP3 H1 HT 0.417000 1.0080 0 + 17943 WT1 6288 TIP3 H2 HT 0.417000 1.0080 0 + 17944 WT1 6289 TIP3 OH2 OT -0.834000 15.9994 0 + 17945 WT1 6289 TIP3 H1 HT 0.417000 1.0080 0 + 17946 WT1 6289 TIP3 H2 HT 0.417000 1.0080 0 + 17947 WT1 6290 TIP3 OH2 OT -0.834000 15.9994 0 + 17948 WT1 6290 TIP3 H1 HT 0.417000 1.0080 0 + 17949 WT1 6290 TIP3 H2 HT 0.417000 1.0080 0 + 17950 WT1 6291 TIP3 OH2 OT -0.834000 15.9994 0 + 17951 WT1 6291 TIP3 H1 HT 0.417000 1.0080 0 + 17952 WT1 6291 TIP3 H2 HT 0.417000 1.0080 0 + 17953 WT1 6292 TIP3 OH2 OT -0.834000 15.9994 0 + 17954 WT1 6292 TIP3 H1 HT 0.417000 1.0080 0 + 17955 WT1 6292 TIP3 H2 HT 0.417000 1.0080 0 + 17956 WT1 6293 TIP3 OH2 OT -0.834000 15.9994 0 + 17957 WT1 6293 TIP3 H1 HT 0.417000 1.0080 0 + 17958 WT1 6293 TIP3 H2 HT 0.417000 1.0080 0 + 17959 WT1 6294 TIP3 OH2 OT -0.834000 15.9994 0 + 17960 WT1 6294 TIP3 H1 HT 0.417000 1.0080 0 + 17961 WT1 6294 TIP3 H2 HT 0.417000 1.0080 0 + 17962 WT1 6295 TIP3 OH2 OT -0.834000 15.9994 0 + 17963 WT1 6295 TIP3 H1 HT 0.417000 1.0080 0 + 17964 WT1 6295 TIP3 H2 HT 0.417000 1.0080 0 + 17965 WT1 6296 TIP3 OH2 OT -0.834000 15.9994 0 + 17966 WT1 6296 TIP3 H1 HT 0.417000 1.0080 0 + 17967 WT1 6296 TIP3 H2 HT 0.417000 1.0080 0 + 17968 WT1 6297 TIP3 OH2 OT -0.834000 15.9994 0 + 17969 WT1 6297 TIP3 H1 HT 0.417000 1.0080 0 + 17970 WT1 6297 TIP3 H2 HT 0.417000 1.0080 0 + 17971 WT1 6298 TIP3 OH2 OT -0.834000 15.9994 0 + 17972 WT1 6298 TIP3 H1 HT 0.417000 1.0080 0 + 17973 WT1 6298 TIP3 H2 HT 0.417000 1.0080 0 + 17974 WT1 6299 TIP3 OH2 OT -0.834000 15.9994 0 + 17975 WT1 6299 TIP3 H1 HT 0.417000 1.0080 0 + 17976 WT1 6299 TIP3 H2 HT 0.417000 1.0080 0 + 17977 WT1 6300 TIP3 OH2 OT -0.834000 15.9994 0 + 17978 WT1 6300 TIP3 H1 HT 0.417000 1.0080 0 + 17979 WT1 6300 TIP3 H2 HT 0.417000 1.0080 0 + 17980 WT1 6301 TIP3 OH2 OT -0.834000 15.9994 0 + 17981 WT1 6301 TIP3 H1 HT 0.417000 1.0080 0 + 17982 WT1 6301 TIP3 H2 HT 0.417000 1.0080 0 + 17983 WT1 6303 TIP3 OH2 OT -0.834000 15.9994 0 + 17984 WT1 6303 TIP3 H1 HT 0.417000 1.0080 0 + 17985 WT1 6303 TIP3 H2 HT 0.417000 1.0080 0 + 17986 WT1 6304 TIP3 OH2 OT -0.834000 15.9994 0 + 17987 WT1 6304 TIP3 H1 HT 0.417000 1.0080 0 + 17988 WT1 6304 TIP3 H2 HT 0.417000 1.0080 0 + 17989 WT1 6305 TIP3 OH2 OT -0.834000 15.9994 0 + 17990 WT1 6305 TIP3 H1 HT 0.417000 1.0080 0 + 17991 WT1 6305 TIP3 H2 HT 0.417000 1.0080 0 + 17992 WT1 6307 TIP3 OH2 OT -0.834000 15.9994 0 + 17993 WT1 6307 TIP3 H1 HT 0.417000 1.0080 0 + 17994 WT1 6307 TIP3 H2 HT 0.417000 1.0080 0 + 17995 WT1 6308 TIP3 OH2 OT -0.834000 15.9994 0 + 17996 WT1 6308 TIP3 H1 HT 0.417000 1.0080 0 + 17997 WT1 6308 TIP3 H2 HT 0.417000 1.0080 0 + 17998 WT1 6309 TIP3 OH2 OT -0.834000 15.9994 0 + 17999 WT1 6309 TIP3 H1 HT 0.417000 1.0080 0 + 18000 WT1 6309 TIP3 H2 HT 0.417000 1.0080 0 + 18001 WT1 6310 TIP3 OH2 OT -0.834000 15.9994 0 + 18002 WT1 6310 TIP3 H1 HT 0.417000 1.0080 0 + 18003 WT1 6310 TIP3 H2 HT 0.417000 1.0080 0 + 18004 WT1 6311 TIP3 OH2 OT -0.834000 15.9994 0 + 18005 WT1 6311 TIP3 H1 HT 0.417000 1.0080 0 + 18006 WT1 6311 TIP3 H2 HT 0.417000 1.0080 0 + 18007 WT1 6312 TIP3 OH2 OT -0.834000 15.9994 0 + 18008 WT1 6312 TIP3 H1 HT 0.417000 1.0080 0 + 18009 WT1 6312 TIP3 H2 HT 0.417000 1.0080 0 + 18010 WT1 6315 TIP3 OH2 OT -0.834000 15.9994 0 + 18011 WT1 6315 TIP3 H1 HT 0.417000 1.0080 0 + 18012 WT1 6315 TIP3 H2 HT 0.417000 1.0080 0 + 18013 WT1 6316 TIP3 OH2 OT -0.834000 15.9994 0 + 18014 WT1 6316 TIP3 H1 HT 0.417000 1.0080 0 + 18015 WT1 6316 TIP3 H2 HT 0.417000 1.0080 0 + 18016 WT1 6317 TIP3 OH2 OT -0.834000 15.9994 0 + 18017 WT1 6317 TIP3 H1 HT 0.417000 1.0080 0 + 18018 WT1 6317 TIP3 H2 HT 0.417000 1.0080 0 + 18019 WT1 6318 TIP3 OH2 OT -0.834000 15.9994 0 + 18020 WT1 6318 TIP3 H1 HT 0.417000 1.0080 0 + 18021 WT1 6318 TIP3 H2 HT 0.417000 1.0080 0 + 18022 WT1 6319 TIP3 OH2 OT -0.834000 15.9994 0 + 18023 WT1 6319 TIP3 H1 HT 0.417000 1.0080 0 + 18024 WT1 6319 TIP3 H2 HT 0.417000 1.0080 0 + 18025 WT1 6320 TIP3 OH2 OT -0.834000 15.9994 0 + 18026 WT1 6320 TIP3 H1 HT 0.417000 1.0080 0 + 18027 WT1 6320 TIP3 H2 HT 0.417000 1.0080 0 + 18028 WT1 6321 TIP3 OH2 OT -0.834000 15.9994 0 + 18029 WT1 6321 TIP3 H1 HT 0.417000 1.0080 0 + 18030 WT1 6321 TIP3 H2 HT 0.417000 1.0080 0 + 18031 WT1 6323 TIP3 OH2 OT -0.834000 15.9994 0 + 18032 WT1 6323 TIP3 H1 HT 0.417000 1.0080 0 + 18033 WT1 6323 TIP3 H2 HT 0.417000 1.0080 0 + 18034 WT1 6324 TIP3 OH2 OT -0.834000 15.9994 0 + 18035 WT1 6324 TIP3 H1 HT 0.417000 1.0080 0 + 18036 WT1 6324 TIP3 H2 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18079 WT1 6340 TIP3 OH2 OT -0.834000 15.9994 0 + 18080 WT1 6340 TIP3 H1 HT 0.417000 1.0080 0 + 18081 WT1 6340 TIP3 H2 HT 0.417000 1.0080 0 + 18082 WT1 6341 TIP3 OH2 OT -0.834000 15.9994 0 + 18083 WT1 6341 TIP3 H1 HT 0.417000 1.0080 0 + 18084 WT1 6341 TIP3 H2 HT 0.417000 1.0080 0 + 18085 WT1 6342 TIP3 OH2 OT -0.834000 15.9994 0 + 18086 WT1 6342 TIP3 H1 HT 0.417000 1.0080 0 + 18087 WT1 6342 TIP3 H2 HT 0.417000 1.0080 0 + 18088 WT1 6343 TIP3 OH2 OT -0.834000 15.9994 0 + 18089 WT1 6343 TIP3 H1 HT 0.417000 1.0080 0 + 18090 WT1 6343 TIP3 H2 HT 0.417000 1.0080 0 + 18091 WT1 6344 TIP3 OH2 OT -0.834000 15.9994 0 + 18092 WT1 6344 TIP3 H1 HT 0.417000 1.0080 0 + 18093 WT1 6344 TIP3 H2 HT 0.417000 1.0080 0 + 18094 WT1 6345 TIP3 OH2 OT -0.834000 15.9994 0 + 18095 WT1 6345 TIP3 H1 HT 0.417000 1.0080 0 + 18096 WT1 6345 TIP3 H2 HT 0.417000 1.0080 0 + 18097 WT1 6346 TIP3 OH2 OT -0.834000 15.9994 0 + 18098 WT1 6346 TIP3 H1 HT 0.417000 1.0080 0 + 18099 WT1 6346 TIP3 H2 HT 0.417000 1.0080 0 + 18100 WT1 6348 TIP3 OH2 OT -0.834000 15.9994 0 + 18101 WT1 6348 TIP3 H1 HT 0.417000 1.0080 0 + 18102 WT1 6348 TIP3 H2 HT 0.417000 1.0080 0 + 18103 WT1 6349 TIP3 OH2 OT -0.834000 15.9994 0 + 18104 WT1 6349 TIP3 H1 HT 0.417000 1.0080 0 + 18105 WT1 6349 TIP3 H2 HT 0.417000 1.0080 0 + 18106 WT1 6353 TIP3 OH2 OT -0.834000 15.9994 0 + 18107 WT1 6353 TIP3 H1 HT 0.417000 1.0080 0 + 18108 WT1 6353 TIP3 H2 HT 0.417000 1.0080 0 + 18109 WT1 6354 TIP3 OH2 OT -0.834000 15.9994 0 + 18110 WT1 6354 TIP3 H1 HT 0.417000 1.0080 0 + 18111 WT1 6354 TIP3 H2 HT 0.417000 1.0080 0 + 18112 WT1 6355 TIP3 OH2 OT -0.834000 15.9994 0 + 18113 WT1 6355 TIP3 H1 HT 0.417000 1.0080 0 + 18114 WT1 6355 TIP3 H2 HT 0.417000 1.0080 0 + 18115 WT1 6357 TIP3 OH2 OT -0.834000 15.9994 0 + 18116 WT1 6357 TIP3 H1 HT 0.417000 1.0080 0 + 18117 WT1 6357 TIP3 H2 HT 0.417000 1.0080 0 + 18118 WT1 6358 TIP3 OH2 OT -0.834000 15.9994 0 + 18119 WT1 6358 TIP3 H1 HT 0.417000 1.0080 0 + 18120 WT1 6358 TIP3 H2 HT 0.417000 1.0080 0 + 18121 WT1 6359 TIP3 OH2 OT -0.834000 15.9994 0 + 18122 WT1 6359 TIP3 H1 HT 0.417000 1.0080 0 + 18123 WT1 6359 TIP3 H2 HT 0.417000 1.0080 0 + 18124 WT1 6360 TIP3 OH2 OT -0.834000 15.9994 0 + 18125 WT1 6360 TIP3 H1 HT 0.417000 1.0080 0 + 18126 WT1 6360 TIP3 H2 HT 0.417000 1.0080 0 + 18127 WT1 6361 TIP3 OH2 OT -0.834000 15.9994 0 + 18128 WT1 6361 TIP3 H1 HT 0.417000 1.0080 0 + 18129 WT1 6361 TIP3 H2 HT 0.417000 1.0080 0 + 18130 WT1 6362 TIP3 OH2 OT -0.834000 15.9994 0 + 18131 WT1 6362 TIP3 H1 HT 0.417000 1.0080 0 + 18132 WT1 6362 TIP3 H2 HT 0.417000 1.0080 0 + 18133 WT1 6363 TIP3 OH2 OT -0.834000 15.9994 0 + 18134 WT1 6363 TIP3 H1 HT 0.417000 1.0080 0 + 18135 WT1 6363 TIP3 H2 HT 0.417000 1.0080 0 + 18136 WT1 6364 TIP3 OH2 OT -0.834000 15.9994 0 + 18137 WT1 6364 TIP3 H1 HT 0.417000 1.0080 0 + 18138 WT1 6364 TIP3 H2 HT 0.417000 1.0080 0 + 18139 WT1 6365 TIP3 OH2 OT -0.834000 15.9994 0 + 18140 WT1 6365 TIP3 H1 HT 0.417000 1.0080 0 + 18141 WT1 6365 TIP3 H2 HT 0.417000 1.0080 0 + 18142 WT1 6366 TIP3 OH2 OT -0.834000 15.9994 0 + 18143 WT1 6366 TIP3 H1 HT 0.417000 1.0080 0 + 18144 WT1 6366 TIP3 H2 HT 0.417000 1.0080 0 + 18145 WT1 6367 TIP3 OH2 OT -0.834000 15.9994 0 + 18146 WT1 6367 TIP3 H1 HT 0.417000 1.0080 0 + 18147 WT1 6367 TIP3 H2 HT 0.417000 1.0080 0 + 18148 WT1 6368 TIP3 OH2 OT -0.834000 15.9994 0 + 18149 WT1 6368 TIP3 H1 HT 0.417000 1.0080 0 + 18150 WT1 6368 TIP3 H2 HT 0.417000 1.0080 0 + 18151 WT1 6369 TIP3 OH2 OT -0.834000 15.9994 0 + 18152 WT1 6369 TIP3 H1 HT 0.417000 1.0080 0 + 18153 WT1 6369 TIP3 H2 HT 0.417000 1.0080 0 + 18154 WT1 6370 TIP3 OH2 OT -0.834000 15.9994 0 + 18155 WT1 6370 TIP3 H1 HT 0.417000 1.0080 0 + 18156 WT1 6370 TIP3 H2 HT 0.417000 1.0080 0 + 18157 WT1 6371 TIP3 OH2 OT -0.834000 15.9994 0 + 18158 WT1 6371 TIP3 H1 HT 0.417000 1.0080 0 + 18159 WT1 6371 TIP3 H2 HT 0.417000 1.0080 0 + 18160 WT1 6372 TIP3 OH2 OT -0.834000 15.9994 0 + 18161 WT1 6372 TIP3 H1 HT 0.417000 1.0080 0 + 18162 WT1 6372 TIP3 H2 HT 0.417000 1.0080 0 + 18163 WT1 6374 TIP3 OH2 OT -0.834000 15.9994 0 + 18164 WT1 6374 TIP3 H1 HT 0.417000 1.0080 0 + 18165 WT1 6374 TIP3 H2 HT 0.417000 1.0080 0 + 18166 WT1 6377 TIP3 OH2 OT -0.834000 15.9994 0 + 18167 WT1 6377 TIP3 H1 HT 0.417000 1.0080 0 + 18168 WT1 6377 TIP3 H2 HT 0.417000 1.0080 0 + 18169 WT1 6378 TIP3 OH2 OT -0.834000 15.9994 0 + 18170 WT1 6378 TIP3 H1 HT 0.417000 1.0080 0 + 18171 WT1 6378 TIP3 H2 HT 0.417000 1.0080 0 + 18172 WT1 6379 TIP3 OH2 OT -0.834000 15.9994 0 + 18173 WT1 6379 TIP3 H1 HT 0.417000 1.0080 0 + 18174 WT1 6379 TIP3 H2 HT 0.417000 1.0080 0 + 18175 WT1 6380 TIP3 OH2 OT -0.834000 15.9994 0 + 18176 WT1 6380 TIP3 H1 HT 0.417000 1.0080 0 + 18177 WT1 6380 TIP3 H2 HT 0.417000 1.0080 0 + 18178 WT1 6381 TIP3 OH2 OT -0.834000 15.9994 0 + 18179 WT1 6381 TIP3 H1 HT 0.417000 1.0080 0 + 18180 WT1 6381 TIP3 H2 HT 0.417000 1.0080 0 + 18181 WT1 6382 TIP3 OH2 OT -0.834000 15.9994 0 + 18182 WT1 6382 TIP3 H1 HT 0.417000 1.0080 0 + 18183 WT1 6382 TIP3 H2 HT 0.417000 1.0080 0 + 18184 WT1 6383 TIP3 OH2 OT -0.834000 15.9994 0 + 18185 WT1 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HT 0.417000 1.0080 0 + 18207 WT1 6390 TIP3 H2 HT 0.417000 1.0080 0 + 18208 WT1 6394 TIP3 OH2 OT -0.834000 15.9994 0 + 18209 WT1 6394 TIP3 H1 HT 0.417000 1.0080 0 + 18210 WT1 6394 TIP3 H2 HT 0.417000 1.0080 0 + 18211 WT1 6397 TIP3 OH2 OT -0.834000 15.9994 0 + 18212 WT1 6397 TIP3 H1 HT 0.417000 1.0080 0 + 18213 WT1 6397 TIP3 H2 HT 0.417000 1.0080 0 + 18214 WT1 6399 TIP3 OH2 OT -0.834000 15.9994 0 + 18215 WT1 6399 TIP3 H1 HT 0.417000 1.0080 0 + 18216 WT1 6399 TIP3 H2 HT 0.417000 1.0080 0 + 18217 WT1 6400 TIP3 OH2 OT -0.834000 15.9994 0 + 18218 WT1 6400 TIP3 H1 HT 0.417000 1.0080 0 + 18219 WT1 6400 TIP3 H2 HT 0.417000 1.0080 0 + 18220 WT1 6401 TIP3 OH2 OT -0.834000 15.9994 0 + 18221 WT1 6401 TIP3 H1 HT 0.417000 1.0080 0 + 18222 WT1 6401 TIP3 H2 HT 0.417000 1.0080 0 + 18223 WT1 6402 TIP3 OH2 OT -0.834000 15.9994 0 + 18224 WT1 6402 TIP3 H1 HT 0.417000 1.0080 0 + 18225 WT1 6402 TIP3 H2 HT 0.417000 1.0080 0 + 18226 WT1 6403 TIP3 OH2 OT -0.834000 15.9994 0 + 18227 WT1 6403 TIP3 H1 HT 0.417000 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18249 WT1 6411 TIP3 H2 HT 0.417000 1.0080 0 + 18250 WT1 6412 TIP3 OH2 OT -0.834000 15.9994 0 + 18251 WT1 6412 TIP3 H1 HT 0.417000 1.0080 0 + 18252 WT1 6412 TIP3 H2 HT 0.417000 1.0080 0 + 18253 WT1 6413 TIP3 OH2 OT -0.834000 15.9994 0 + 18254 WT1 6413 TIP3 H1 HT 0.417000 1.0080 0 + 18255 WT1 6413 TIP3 H2 HT 0.417000 1.0080 0 + 18256 WT1 6415 TIP3 OH2 OT -0.834000 15.9994 0 + 18257 WT1 6415 TIP3 H1 HT 0.417000 1.0080 0 + 18258 WT1 6415 TIP3 H2 HT 0.417000 1.0080 0 + 18259 WT1 6416 TIP3 OH2 OT -0.834000 15.9994 0 + 18260 WT1 6416 TIP3 H1 HT 0.417000 1.0080 0 + 18261 WT1 6416 TIP3 H2 HT 0.417000 1.0080 0 + 18262 WT1 6418 TIP3 OH2 OT -0.834000 15.9994 0 + 18263 WT1 6418 TIP3 H1 HT 0.417000 1.0080 0 + 18264 WT1 6418 TIP3 H2 HT 0.417000 1.0080 0 + 18265 WT1 6419 TIP3 OH2 OT -0.834000 15.9994 0 + 18266 WT1 6419 TIP3 H1 HT 0.417000 1.0080 0 + 18267 WT1 6419 TIP3 H2 HT 0.417000 1.0080 0 + 18268 WT1 6420 TIP3 OH2 OT -0.834000 15.9994 0 + 18269 WT1 6420 TIP3 H1 HT 0.417000 1.0080 0 + 18270 WT1 6420 TIP3 H2 HT 0.417000 1.0080 0 + 18271 WT1 6421 TIP3 OH2 OT -0.834000 15.9994 0 + 18272 WT1 6421 TIP3 H1 HT 0.417000 1.0080 0 + 18273 WT1 6421 TIP3 H2 HT 0.417000 1.0080 0 + 18274 WT1 6422 TIP3 OH2 OT -0.834000 15.9994 0 + 18275 WT1 6422 TIP3 H1 HT 0.417000 1.0080 0 + 18276 WT1 6422 TIP3 H2 HT 0.417000 1.0080 0 + 18277 WT1 6423 TIP3 OH2 OT -0.834000 15.9994 0 + 18278 WT1 6423 TIP3 H1 HT 0.417000 1.0080 0 + 18279 WT1 6423 TIP3 H2 HT 0.417000 1.0080 0 + 18280 WT1 6424 TIP3 OH2 OT -0.834000 15.9994 0 + 18281 WT1 6424 TIP3 H1 HT 0.417000 1.0080 0 + 18282 WT1 6424 TIP3 H2 HT 0.417000 1.0080 0 + 18283 WT1 6425 TIP3 OH2 OT -0.834000 15.9994 0 + 18284 WT1 6425 TIP3 H1 HT 0.417000 1.0080 0 + 18285 WT1 6425 TIP3 H2 HT 0.417000 1.0080 0 + 18286 WT1 6426 TIP3 OH2 OT -0.834000 15.9994 0 + 18287 WT1 6426 TIP3 H1 HT 0.417000 1.0080 0 + 18288 WT1 6426 TIP3 H2 HT 0.417000 1.0080 0 + 18289 WT1 6427 TIP3 OH2 OT -0.834000 15.9994 0 + 18290 WT1 6427 TIP3 H1 HT 0.417000 1.0080 0 + 18291 WT1 6427 TIP3 H2 HT 0.417000 1.0080 0 + 18292 WT1 6428 TIP3 OH2 OT -0.834000 15.9994 0 + 18293 WT1 6428 TIP3 H1 HT 0.417000 1.0080 0 + 18294 WT1 6428 TIP3 H2 HT 0.417000 1.0080 0 + 18295 WT1 6429 TIP3 OH2 OT -0.834000 15.9994 0 + 18296 WT1 6429 TIP3 H1 HT 0.417000 1.0080 0 + 18297 WT1 6429 TIP3 H2 HT 0.417000 1.0080 0 + 18298 WT1 6430 TIP3 OH2 OT -0.834000 15.9994 0 + 18299 WT1 6430 TIP3 H1 HT 0.417000 1.0080 0 + 18300 WT1 6430 TIP3 H2 HT 0.417000 1.0080 0 + 18301 WT1 6431 TIP3 OH2 OT -0.834000 15.9994 0 + 18302 WT1 6431 TIP3 H1 HT 0.417000 1.0080 0 + 18303 WT1 6431 TIP3 H2 HT 0.417000 1.0080 0 + 18304 WT1 6432 TIP3 OH2 OT -0.834000 15.9994 0 + 18305 WT1 6432 TIP3 H1 HT 0.417000 1.0080 0 + 18306 WT1 6432 TIP3 H2 HT 0.417000 1.0080 0 + 18307 WT1 6433 TIP3 OH2 OT -0.834000 15.9994 0 + 18308 WT1 6433 TIP3 H1 HT 0.417000 1.0080 0 + 18309 WT1 6433 TIP3 H2 HT 0.417000 1.0080 0 + 18310 WT1 6434 TIP3 OH2 OT -0.834000 15.9994 0 + 18311 WT1 6434 TIP3 H1 HT 0.417000 1.0080 0 + 18312 WT1 6434 TIP3 H2 HT 0.417000 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18334 WT1 6446 TIP3 OH2 OT -0.834000 15.9994 0 + 18335 WT1 6446 TIP3 H1 HT 0.417000 1.0080 0 + 18336 WT1 6446 TIP3 H2 HT 0.417000 1.0080 0 + 18337 WT1 6447 TIP3 OH2 OT -0.834000 15.9994 0 + 18338 WT1 6447 TIP3 H1 HT 0.417000 1.0080 0 + 18339 WT1 6447 TIP3 H2 HT 0.417000 1.0080 0 + 18340 WT1 6448 TIP3 OH2 OT -0.834000 15.9994 0 + 18341 WT1 6448 TIP3 H1 HT 0.417000 1.0080 0 + 18342 WT1 6448 TIP3 H2 HT 0.417000 1.0080 0 + 18343 WT1 6449 TIP3 OH2 OT -0.834000 15.9994 0 + 18344 WT1 6449 TIP3 H1 HT 0.417000 1.0080 0 + 18345 WT1 6449 TIP3 H2 HT 0.417000 1.0080 0 + 18346 WT1 6450 TIP3 OH2 OT -0.834000 15.9994 0 + 18347 WT1 6450 TIP3 H1 HT 0.417000 1.0080 0 + 18348 WT1 6450 TIP3 H2 HT 0.417000 1.0080 0 + 18349 WT1 6451 TIP3 OH2 OT -0.834000 15.9994 0 + 18350 WT1 6451 TIP3 H1 HT 0.417000 1.0080 0 + 18351 WT1 6451 TIP3 H2 HT 0.417000 1.0080 0 + 18352 WT1 6452 TIP3 OH2 OT -0.834000 15.9994 0 + 18353 WT1 6452 TIP3 H1 HT 0.417000 1.0080 0 + 18354 WT1 6452 TIP3 H2 HT 0.417000 1.0080 0 + 18355 WT1 6453 TIP3 OH2 OT -0.834000 15.9994 0 + 18356 WT1 6453 TIP3 H1 HT 0.417000 1.0080 0 + 18357 WT1 6453 TIP3 H2 HT 0.417000 1.0080 0 + 18358 WT1 6454 TIP3 OH2 OT -0.834000 15.9994 0 + 18359 WT1 6454 TIP3 H1 HT 0.417000 1.0080 0 + 18360 WT1 6454 TIP3 H2 HT 0.417000 1.0080 0 + 18361 WT1 6455 TIP3 OH2 OT -0.834000 15.9994 0 + 18362 WT1 6455 TIP3 H1 HT 0.417000 1.0080 0 + 18363 WT1 6455 TIP3 H2 HT 0.417000 1.0080 0 + 18364 WT1 6457 TIP3 OH2 OT -0.834000 15.9994 0 + 18365 WT1 6457 TIP3 H1 HT 0.417000 1.0080 0 + 18366 WT1 6457 TIP3 H2 HT 0.417000 1.0080 0 + 18367 WT1 6458 TIP3 OH2 OT -0.834000 15.9994 0 + 18368 WT1 6458 TIP3 H1 HT 0.417000 1.0080 0 + 18369 WT1 6458 TIP3 H2 HT 0.417000 1.0080 0 + 18370 WT1 6460 TIP3 OH2 OT -0.834000 15.9994 0 + 18371 WT1 6460 TIP3 H1 HT 0.417000 1.0080 0 + 18372 WT1 6460 TIP3 H2 HT 0.417000 1.0080 0 + 18373 WT1 6461 TIP3 OH2 OT -0.834000 15.9994 0 + 18374 WT1 6461 TIP3 H1 HT 0.417000 1.0080 0 + 18375 WT1 6461 TIP3 H2 HT 0.417000 1.0080 0 + 18376 WT1 6462 TIP3 OH2 OT -0.834000 15.9994 0 + 18377 WT1 6462 TIP3 H1 HT 0.417000 1.0080 0 + 18378 WT1 6462 TIP3 H2 HT 0.417000 1.0080 0 + 18379 WT1 6464 TIP3 OH2 OT -0.834000 15.9994 0 + 18380 WT1 6464 TIP3 H1 HT 0.417000 1.0080 0 + 18381 WT1 6464 TIP3 H2 HT 0.417000 1.0080 0 + 18382 WT1 6465 TIP3 OH2 OT -0.834000 15.9994 0 + 18383 WT1 6465 TIP3 H1 HT 0.417000 1.0080 0 + 18384 WT1 6465 TIP3 H2 HT 0.417000 1.0080 0 + 18385 WT1 6466 TIP3 OH2 OT -0.834000 15.9994 0 + 18386 WT1 6466 TIP3 H1 HT 0.417000 1.0080 0 + 18387 WT1 6466 TIP3 H2 HT 0.417000 1.0080 0 + 18388 WT1 6467 TIP3 OH2 OT -0.834000 15.9994 0 + 18389 WT1 6467 TIP3 H1 HT 0.417000 1.0080 0 + 18390 WT1 6467 TIP3 H2 HT 0.417000 1.0080 0 + 18391 WT1 6468 TIP3 OH2 OT -0.834000 15.9994 0 + 18392 WT1 6468 TIP3 H1 HT 0.417000 1.0080 0 + 18393 WT1 6468 TIP3 H2 HT 0.417000 1.0080 0 + 18394 WT1 6469 TIP3 OH2 OT -0.834000 15.9994 0 + 18395 WT1 6469 TIP3 H1 HT 0.417000 1.0080 0 + 18396 WT1 6469 TIP3 H2 HT 0.417000 1.0080 0 + 18397 WT1 6470 TIP3 OH2 OT -0.834000 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18419 WT1 6479 TIP3 H1 HT 0.417000 1.0080 0 + 18420 WT1 6479 TIP3 H2 HT 0.417000 1.0080 0 + 18421 WT1 6480 TIP3 OH2 OT -0.834000 15.9994 0 + 18422 WT1 6480 TIP3 H1 HT 0.417000 1.0080 0 + 18423 WT1 6480 TIP3 H2 HT 0.417000 1.0080 0 + 18424 WT1 6481 TIP3 OH2 OT -0.834000 15.9994 0 + 18425 WT1 6481 TIP3 H1 HT 0.417000 1.0080 0 + 18426 WT1 6481 TIP3 H2 HT 0.417000 1.0080 0 + 18427 WT1 6482 TIP3 OH2 OT -0.834000 15.9994 0 + 18428 WT1 6482 TIP3 H1 HT 0.417000 1.0080 0 + 18429 WT1 6482 TIP3 H2 HT 0.417000 1.0080 0 + 18430 WT1 6484 TIP3 OH2 OT -0.834000 15.9994 0 + 18431 WT1 6484 TIP3 H1 HT 0.417000 1.0080 0 + 18432 WT1 6484 TIP3 H2 HT 0.417000 1.0080 0 + 18433 WT1 6485 TIP3 OH2 OT -0.834000 15.9994 0 + 18434 WT1 6485 TIP3 H1 HT 0.417000 1.0080 0 + 18435 WT1 6485 TIP3 H2 HT 0.417000 1.0080 0 + 18436 WT1 6486 TIP3 OH2 OT -0.834000 15.9994 0 + 18437 WT1 6486 TIP3 H1 HT 0.417000 1.0080 0 + 18438 WT1 6486 TIP3 H2 HT 0.417000 1.0080 0 + 18439 WT1 6487 TIP3 OH2 OT -0.834000 15.9994 0 + 18440 WT1 6487 TIP3 H1 HT 0.417000 1.0080 0 + 18441 WT1 6487 TIP3 H2 HT 0.417000 1.0080 0 + 18442 WT1 6488 TIP3 OH2 OT -0.834000 15.9994 0 + 18443 WT1 6488 TIP3 H1 HT 0.417000 1.0080 0 + 18444 WT1 6488 TIP3 H2 HT 0.417000 1.0080 0 + 18445 WT1 6489 TIP3 OH2 OT -0.834000 15.9994 0 + 18446 WT1 6489 TIP3 H1 HT 0.417000 1.0080 0 + 18447 WT1 6489 TIP3 H2 HT 0.417000 1.0080 0 + 18448 WT1 6490 TIP3 OH2 OT -0.834000 15.9994 0 + 18449 WT1 6490 TIP3 H1 HT 0.417000 1.0080 0 + 18450 WT1 6490 TIP3 H2 HT 0.417000 1.0080 0 + 18451 WT1 6491 TIP3 OH2 OT -0.834000 15.9994 0 + 18452 WT1 6491 TIP3 H1 HT 0.417000 1.0080 0 + 18453 WT1 6491 TIP3 H2 HT 0.417000 1.0080 0 + 18454 WT1 6493 TIP3 OH2 OT -0.834000 15.9994 0 + 18455 WT1 6493 TIP3 H1 HT 0.417000 1.0080 0 + 18456 WT1 6493 TIP3 H2 HT 0.417000 1.0080 0 + 18457 WT1 6494 TIP3 OH2 OT -0.834000 15.9994 0 + 18458 WT1 6494 TIP3 H1 HT 0.417000 1.0080 0 + 18459 WT1 6494 TIP3 H2 HT 0.417000 1.0080 0 + 18460 WT1 6495 TIP3 OH2 OT -0.834000 15.9994 0 + 18461 WT1 6495 TIP3 H1 HT 0.417000 1.0080 0 + 18462 WT1 6495 TIP3 H2 HT 0.417000 1.0080 0 + 18463 WT1 6496 TIP3 OH2 OT -0.834000 15.9994 0 + 18464 WT1 6496 TIP3 H1 HT 0.417000 1.0080 0 + 18465 WT1 6496 TIP3 H2 HT 0.417000 1.0080 0 + 18466 WT1 6497 TIP3 OH2 OT -0.834000 15.9994 0 + 18467 WT1 6497 TIP3 H1 HT 0.417000 1.0080 0 + 18468 WT1 6497 TIP3 H2 HT 0.417000 1.0080 0 + 18469 WT1 6500 TIP3 OH2 OT -0.834000 15.9994 0 + 18470 WT1 6500 TIP3 H1 HT 0.417000 1.0080 0 + 18471 WT1 6500 TIP3 H2 HT 0.417000 1.0080 0 + 18472 WT1 6501 TIP3 OH2 OT -0.834000 15.9994 0 + 18473 WT1 6501 TIP3 H1 HT 0.417000 1.0080 0 + 18474 WT1 6501 TIP3 H2 HT 0.417000 1.0080 0 + 18475 WT1 6503 TIP3 OH2 OT -0.834000 15.9994 0 + 18476 WT1 6503 TIP3 H1 HT 0.417000 1.0080 0 + 18477 WT1 6503 TIP3 H2 HT 0.417000 1.0080 0 + 18478 WT1 6504 TIP3 OH2 OT -0.834000 15.9994 0 + 18479 WT1 6504 TIP3 H1 HT 0.417000 1.0080 0 + 18480 WT1 6504 TIP3 H2 HT 0.417000 1.0080 0 + 18481 WT1 6506 TIP3 OH2 OT -0.834000 15.9994 0 + 18482 WT1 6506 TIP3 H1 HT 0.417000 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18504 WT1 6514 TIP3 H2 HT 0.417000 1.0080 0 + 18505 WT1 6515 TIP3 OH2 OT -0.834000 15.9994 0 + 18506 WT1 6515 TIP3 H1 HT 0.417000 1.0080 0 + 18507 WT1 6515 TIP3 H2 HT 0.417000 1.0080 0 + 18508 WT1 6516 TIP3 OH2 OT -0.834000 15.9994 0 + 18509 WT1 6516 TIP3 H1 HT 0.417000 1.0080 0 + 18510 WT1 6516 TIP3 H2 HT 0.417000 1.0080 0 + 18511 WT1 6517 TIP3 OH2 OT -0.834000 15.9994 0 + 18512 WT1 6517 TIP3 H1 HT 0.417000 1.0080 0 + 18513 WT1 6517 TIP3 H2 HT 0.417000 1.0080 0 + 18514 WT1 6519 TIP3 OH2 OT -0.834000 15.9994 0 + 18515 WT1 6519 TIP3 H1 HT 0.417000 1.0080 0 + 18516 WT1 6519 TIP3 H2 HT 0.417000 1.0080 0 + 18517 WT1 6520 TIP3 OH2 OT -0.834000 15.9994 0 + 18518 WT1 6520 TIP3 H1 HT 0.417000 1.0080 0 + 18519 WT1 6520 TIP3 H2 HT 0.417000 1.0080 0 + 18520 WT1 6521 TIP3 OH2 OT -0.834000 15.9994 0 + 18521 WT1 6521 TIP3 H1 HT 0.417000 1.0080 0 + 18522 WT1 6521 TIP3 H2 HT 0.417000 1.0080 0 + 18523 WT1 6522 TIP3 OH2 OT -0.834000 15.9994 0 + 18524 WT1 6522 TIP3 H1 HT 0.417000 1.0080 0 + 18525 WT1 6522 TIP3 H2 HT 0.417000 1.0080 0 + 18526 WT1 6523 TIP3 OH2 OT -0.834000 15.9994 0 + 18527 WT1 6523 TIP3 H1 HT 0.417000 1.0080 0 + 18528 WT1 6523 TIP3 H2 HT 0.417000 1.0080 0 + 18529 WT1 6524 TIP3 OH2 OT -0.834000 15.9994 0 + 18530 WT1 6524 TIP3 H1 HT 0.417000 1.0080 0 + 18531 WT1 6524 TIP3 H2 HT 0.417000 1.0080 0 + 18532 WT1 6525 TIP3 OH2 OT -0.834000 15.9994 0 + 18533 WT1 6525 TIP3 H1 HT 0.417000 1.0080 0 + 18534 WT1 6525 TIP3 H2 HT 0.417000 1.0080 0 + 18535 WT1 6526 TIP3 OH2 OT -0.834000 15.9994 0 + 18536 WT1 6526 TIP3 H1 HT 0.417000 1.0080 0 + 18537 WT1 6526 TIP3 H2 HT 0.417000 1.0080 0 + 18538 WT1 6527 TIP3 OH2 OT -0.834000 15.9994 0 + 18539 WT1 6527 TIP3 H1 HT 0.417000 1.0080 0 + 18540 WT1 6527 TIP3 H2 HT 0.417000 1.0080 0 + 18541 WT1 6530 TIP3 OH2 OT -0.834000 15.9994 0 + 18542 WT1 6530 TIP3 H1 HT 0.417000 1.0080 0 + 18543 WT1 6530 TIP3 H2 HT 0.417000 1.0080 0 + 18544 WT1 6531 TIP3 OH2 OT -0.834000 15.9994 0 + 18545 WT1 6531 TIP3 H1 HT 0.417000 1.0080 0 + 18546 WT1 6531 TIP3 H2 HT 0.417000 1.0080 0 + 18547 WT1 6532 TIP3 OH2 OT -0.834000 15.9994 0 + 18548 WT1 6532 TIP3 H1 HT 0.417000 1.0080 0 + 18549 WT1 6532 TIP3 H2 HT 0.417000 1.0080 0 + 18550 WT1 6533 TIP3 OH2 OT -0.834000 15.9994 0 + 18551 WT1 6533 TIP3 H1 HT 0.417000 1.0080 0 + 18552 WT1 6533 TIP3 H2 HT 0.417000 1.0080 0 + 18553 WT1 6534 TIP3 OH2 OT -0.834000 15.9994 0 + 18554 WT1 6534 TIP3 H1 HT 0.417000 1.0080 0 + 18555 WT1 6534 TIP3 H2 HT 0.417000 1.0080 0 + 18556 WT1 6535 TIP3 OH2 OT -0.834000 15.9994 0 + 18557 WT1 6535 TIP3 H1 HT 0.417000 1.0080 0 + 18558 WT1 6535 TIP3 H2 HT 0.417000 1.0080 0 + 18559 WT1 6536 TIP3 OH2 OT -0.834000 15.9994 0 + 18560 WT1 6536 TIP3 H1 HT 0.417000 1.0080 0 + 18561 WT1 6536 TIP3 H2 HT 0.417000 1.0080 0 + 18562 WT1 6537 TIP3 OH2 OT -0.834000 15.9994 0 + 18563 WT1 6537 TIP3 H1 HT 0.417000 1.0080 0 + 18564 WT1 6537 TIP3 H2 HT 0.417000 1.0080 0 + 18565 WT1 6538 TIP3 OH2 OT -0.834000 15.9994 0 + 18566 WT1 6538 TIP3 H1 HT 0.417000 1.0080 0 + 18567 WT1 6538 TIP3 H2 HT 0.417000 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18589 WT1 6546 TIP3 OH2 OT -0.834000 15.9994 0 + 18590 WT1 6546 TIP3 H1 HT 0.417000 1.0080 0 + 18591 WT1 6546 TIP3 H2 HT 0.417000 1.0080 0 + 18592 WT1 6548 TIP3 OH2 OT -0.834000 15.9994 0 + 18593 WT1 6548 TIP3 H1 HT 0.417000 1.0080 0 + 18594 WT1 6548 TIP3 H2 HT 0.417000 1.0080 0 + 18595 WT1 6549 TIP3 OH2 OT -0.834000 15.9994 0 + 18596 WT1 6549 TIP3 H1 HT 0.417000 1.0080 0 + 18597 WT1 6549 TIP3 H2 HT 0.417000 1.0080 0 + 18598 WT1 6550 TIP3 OH2 OT -0.834000 15.9994 0 + 18599 WT1 6550 TIP3 H1 HT 0.417000 1.0080 0 + 18600 WT1 6550 TIP3 H2 HT 0.417000 1.0080 0 + 18601 WT1 6551 TIP3 OH2 OT -0.834000 15.9994 0 + 18602 WT1 6551 TIP3 H1 HT 0.417000 1.0080 0 + 18603 WT1 6551 TIP3 H2 HT 0.417000 1.0080 0 + 18604 WT1 6552 TIP3 OH2 OT -0.834000 15.9994 0 + 18605 WT1 6552 TIP3 H1 HT 0.417000 1.0080 0 + 18606 WT1 6552 TIP3 H2 HT 0.417000 1.0080 0 + 18607 WT1 6553 TIP3 OH2 OT -0.834000 15.9994 0 + 18608 WT1 6553 TIP3 H1 HT 0.417000 1.0080 0 + 18609 WT1 6553 TIP3 H2 HT 0.417000 1.0080 0 + 18610 WT1 6554 TIP3 OH2 OT -0.834000 15.9994 0 + 18611 WT1 6554 TIP3 H1 HT 0.417000 1.0080 0 + 18612 WT1 6554 TIP3 H2 HT 0.417000 1.0080 0 + 18613 WT1 6555 TIP3 OH2 OT -0.834000 15.9994 0 + 18614 WT1 6555 TIP3 H1 HT 0.417000 1.0080 0 + 18615 WT1 6555 TIP3 H2 HT 0.417000 1.0080 0 + 18616 WT1 6556 TIP3 OH2 OT -0.834000 15.9994 0 + 18617 WT1 6556 TIP3 H1 HT 0.417000 1.0080 0 + 18618 WT1 6556 TIP3 H2 HT 0.417000 1.0080 0 + 18619 WT1 6557 TIP3 OH2 OT -0.834000 15.9994 0 + 18620 WT1 6557 TIP3 H1 HT 0.417000 1.0080 0 + 18621 WT1 6557 TIP3 H2 HT 0.417000 1.0080 0 + 18622 WT1 6558 TIP3 OH2 OT -0.834000 15.9994 0 + 18623 WT1 6558 TIP3 H1 HT 0.417000 1.0080 0 + 18624 WT1 6558 TIP3 H2 HT 0.417000 1.0080 0 + 18625 WT1 6559 TIP3 OH2 OT -0.834000 15.9994 0 + 18626 WT1 6559 TIP3 H1 HT 0.417000 1.0080 0 + 18627 WT1 6559 TIP3 H2 HT 0.417000 1.0080 0 + 18628 WT1 6560 TIP3 OH2 OT -0.834000 15.9994 0 + 18629 WT1 6560 TIP3 H1 HT 0.417000 1.0080 0 + 18630 WT1 6560 TIP3 H2 HT 0.417000 1.0080 0 + 18631 WT1 6561 TIP3 OH2 OT -0.834000 15.9994 0 + 18632 WT1 6561 TIP3 H1 HT 0.417000 1.0080 0 + 18633 WT1 6561 TIP3 H2 HT 0.417000 1.0080 0 + 18634 WT1 6562 TIP3 OH2 OT -0.834000 15.9994 0 + 18635 WT1 6562 TIP3 H1 HT 0.417000 1.0080 0 + 18636 WT1 6562 TIP3 H2 HT 0.417000 1.0080 0 + 18637 WT1 6563 TIP3 OH2 OT -0.834000 15.9994 0 + 18638 WT1 6563 TIP3 H1 HT 0.417000 1.0080 0 + 18639 WT1 6563 TIP3 H2 HT 0.417000 1.0080 0 + 18640 WT1 6564 TIP3 OH2 OT -0.834000 15.9994 0 + 18641 WT1 6564 TIP3 H1 HT 0.417000 1.0080 0 + 18642 WT1 6564 TIP3 H2 HT 0.417000 1.0080 0 + 18643 WT1 6565 TIP3 OH2 OT -0.834000 15.9994 0 + 18644 WT1 6565 TIP3 H1 HT 0.417000 1.0080 0 + 18645 WT1 6565 TIP3 H2 HT 0.417000 1.0080 0 + 18646 WT1 6566 TIP3 OH2 OT -0.834000 15.9994 0 + 18647 WT1 6566 TIP3 H1 HT 0.417000 1.0080 0 + 18648 WT1 6566 TIP3 H2 HT 0.417000 1.0080 0 + 18649 WT1 6567 TIP3 OH2 OT -0.834000 15.9994 0 + 18650 WT1 6567 TIP3 H1 HT 0.417000 1.0080 0 + 18651 WT1 6567 TIP3 H2 HT 0.417000 1.0080 0 + 18652 WT1 6568 TIP3 OH2 OT -0.834000 15.9994 0 + 18653 WT1 6568 TIP3 H1 HT 0.417000 1.0080 0 + 18654 WT1 6568 TIP3 H2 HT 0.417000 1.0080 0 + 18655 WT1 6569 TIP3 OH2 OT -0.834000 15.9994 0 + 18656 WT1 6569 TIP3 H1 HT 0.417000 1.0080 0 + 18657 WT1 6569 TIP3 H2 HT 0.417000 1.0080 0 + 18658 WT1 6570 TIP3 OH2 OT -0.834000 15.9994 0 + 18659 WT1 6570 TIP3 H1 HT 0.417000 1.0080 0 + 18660 WT1 6570 TIP3 H2 HT 0.417000 1.0080 0 + 18661 WT1 6571 TIP3 OH2 OT -0.834000 15.9994 0 + 18662 WT1 6571 TIP3 H1 HT 0.417000 1.0080 0 + 18663 WT1 6571 TIP3 H2 HT 0.417000 1.0080 0 + 18664 WT1 6572 TIP3 OH2 OT -0.834000 15.9994 0 + 18665 WT1 6572 TIP3 H1 HT 0.417000 1.0080 0 + 18666 WT1 6572 TIP3 H2 HT 0.417000 1.0080 0 + 18667 WT1 6573 TIP3 OH2 OT -0.834000 15.9994 0 + 18668 WT1 6573 TIP3 H1 HT 0.417000 1.0080 0 + 18669 WT1 6573 TIP3 H2 HT 0.417000 1.0080 0 + 18670 WT1 6574 TIP3 OH2 OT -0.834000 15.9994 0 + 18671 WT1 6574 TIP3 H1 HT 0.417000 1.0080 0 + 18672 WT1 6574 TIP3 H2 HT 0.417000 1.0080 0 + 18673 WT1 6575 TIP3 OH2 OT -0.834000 15.9994 0 + 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18759 WT1 6608 TIP3 H2 HT 0.417000 1.0080 0 + 18760 WT1 6609 TIP3 OH2 OT -0.834000 15.9994 0 + 18761 WT1 6609 TIP3 H1 HT 0.417000 1.0080 0 + 18762 WT1 6609 TIP3 H2 HT 0.417000 1.0080 0 + 18763 WT1 6611 TIP3 OH2 OT -0.834000 15.9994 0 + 18764 WT1 6611 TIP3 H1 HT 0.417000 1.0080 0 + 18765 WT1 6611 TIP3 H2 HT 0.417000 1.0080 0 + 18766 WT1 6612 TIP3 OH2 OT -0.834000 15.9994 0 + 18767 WT1 6612 TIP3 H1 HT 0.417000 1.0080 0 + 18768 WT1 6612 TIP3 H2 HT 0.417000 1.0080 0 + 18769 WT1 6613 TIP3 OH2 OT -0.834000 15.9994 0 + 18770 WT1 6613 TIP3 H1 HT 0.417000 1.0080 0 + 18771 WT1 6613 TIP3 H2 HT 0.417000 1.0080 0 + 18772 WT1 6614 TIP3 OH2 OT -0.834000 15.9994 0 + 18773 WT1 6614 TIP3 H1 HT 0.417000 1.0080 0 + 18774 WT1 6614 TIP3 H2 HT 0.417000 1.0080 0 + 18775 WT1 6615 TIP3 OH2 OT -0.834000 15.9994 0 + 18776 WT1 6615 TIP3 H1 HT 0.417000 1.0080 0 + 18777 WT1 6615 TIP3 H2 HT 0.417000 1.0080 0 + 18778 WT1 6616 TIP3 OH2 OT -0.834000 15.9994 0 + 18779 WT1 6616 TIP3 H1 HT 0.417000 1.0080 0 + 18780 WT1 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HT 0.417000 1.0080 0 + 18802 WT1 6624 TIP3 OH2 OT -0.834000 15.9994 0 + 18803 WT1 6624 TIP3 H1 HT 0.417000 1.0080 0 + 18804 WT1 6624 TIP3 H2 HT 0.417000 1.0080 0 + 18805 WT1 6625 TIP3 OH2 OT -0.834000 15.9994 0 + 18806 WT1 6625 TIP3 H1 HT 0.417000 1.0080 0 + 18807 WT1 6625 TIP3 H2 HT 0.417000 1.0080 0 + 18808 WT1 6626 TIP3 OH2 OT -0.834000 15.9994 0 + 18809 WT1 6626 TIP3 H1 HT 0.417000 1.0080 0 + 18810 WT1 6626 TIP3 H2 HT 0.417000 1.0080 0 + 18811 WT1 6627 TIP3 OH2 OT -0.834000 15.9994 0 + 18812 WT1 6627 TIP3 H1 HT 0.417000 1.0080 0 + 18813 WT1 6627 TIP3 H2 HT 0.417000 1.0080 0 + 18814 WT1 6628 TIP3 OH2 OT -0.834000 15.9994 0 + 18815 WT1 6628 TIP3 H1 HT 0.417000 1.0080 0 + 18816 WT1 6628 TIP3 H2 HT 0.417000 1.0080 0 + 18817 WT1 6629 TIP3 OH2 OT -0.834000 15.9994 0 + 18818 WT1 6629 TIP3 H1 HT 0.417000 1.0080 0 + 18819 WT1 6629 TIP3 H2 HT 0.417000 1.0080 0 + 18820 WT1 6631 TIP3 OH2 OT -0.834000 15.9994 0 + 18821 WT1 6631 TIP3 H1 HT 0.417000 1.0080 0 + 18822 WT1 6631 TIP3 H2 HT 0.417000 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18844 WT1 6640 TIP3 OH2 OT -0.834000 15.9994 0 + 18845 WT1 6640 TIP3 H1 HT 0.417000 1.0080 0 + 18846 WT1 6640 TIP3 H2 HT 0.417000 1.0080 0 + 18847 WT1 6641 TIP3 OH2 OT -0.834000 15.9994 0 + 18848 WT1 6641 TIP3 H1 HT 0.417000 1.0080 0 + 18849 WT1 6641 TIP3 H2 HT 0.417000 1.0080 0 + 18850 WT1 6642 TIP3 OH2 OT -0.834000 15.9994 0 + 18851 WT1 6642 TIP3 H1 HT 0.417000 1.0080 0 + 18852 WT1 6642 TIP3 H2 HT 0.417000 1.0080 0 + 18853 WT1 6643 TIP3 OH2 OT -0.834000 15.9994 0 + 18854 WT1 6643 TIP3 H1 HT 0.417000 1.0080 0 + 18855 WT1 6643 TIP3 H2 HT 0.417000 1.0080 0 + 18856 WT1 6644 TIP3 OH2 OT -0.834000 15.9994 0 + 18857 WT1 6644 TIP3 H1 HT 0.417000 1.0080 0 + 18858 WT1 6644 TIP3 H2 HT 0.417000 1.0080 0 + 18859 WT1 6645 TIP3 OH2 OT -0.834000 15.9994 0 + 18860 WT1 6645 TIP3 H1 HT 0.417000 1.0080 0 + 18861 WT1 6645 TIP3 H2 HT 0.417000 1.0080 0 + 18862 WT1 6646 TIP3 OH2 OT -0.834000 15.9994 0 + 18863 WT1 6646 TIP3 H1 HT 0.417000 1.0080 0 + 18864 WT1 6646 TIP3 H2 HT 0.417000 1.0080 0 + 18865 WT1 6647 TIP3 OH2 OT -0.834000 15.9994 0 + 18866 WT1 6647 TIP3 H1 HT 0.417000 1.0080 0 + 18867 WT1 6647 TIP3 H2 HT 0.417000 1.0080 0 + 18868 WT1 6648 TIP3 OH2 OT -0.834000 15.9994 0 + 18869 WT1 6648 TIP3 H1 HT 0.417000 1.0080 0 + 18870 WT1 6648 TIP3 H2 HT 0.417000 1.0080 0 + 18871 WT1 6649 TIP3 OH2 OT -0.834000 15.9994 0 + 18872 WT1 6649 TIP3 H1 HT 0.417000 1.0080 0 + 18873 WT1 6649 TIP3 H2 HT 0.417000 1.0080 0 + 18874 WT1 6650 TIP3 OH2 OT -0.834000 15.9994 0 + 18875 WT1 6650 TIP3 H1 HT 0.417000 1.0080 0 + 18876 WT1 6650 TIP3 H2 HT 0.417000 1.0080 0 + 18877 WT1 6651 TIP3 OH2 OT -0.834000 15.9994 0 + 18878 WT1 6651 TIP3 H1 HT 0.417000 1.0080 0 + 18879 WT1 6651 TIP3 H2 HT 0.417000 1.0080 0 + 18880 WT1 6652 TIP3 OH2 OT -0.834000 15.9994 0 + 18881 WT1 6652 TIP3 H1 HT 0.417000 1.0080 0 + 18882 WT1 6652 TIP3 H2 HT 0.417000 1.0080 0 + 18883 WT1 6653 TIP3 OH2 OT -0.834000 15.9994 0 + 18884 WT1 6653 TIP3 H1 HT 0.417000 1.0080 0 + 18885 WT1 6653 TIP3 H2 HT 0.417000 1.0080 0 + 18886 WT1 6654 TIP3 OH2 OT -0.834000 15.9994 0 + 18887 WT1 6654 TIP3 H1 HT 0.417000 1.0080 0 + 18888 WT1 6654 TIP3 H2 HT 0.417000 1.0080 0 + 18889 WT1 6655 TIP3 OH2 OT -0.834000 15.9994 0 + 18890 WT1 6655 TIP3 H1 HT 0.417000 1.0080 0 + 18891 WT1 6655 TIP3 H2 HT 0.417000 1.0080 0 + 18892 WT1 6656 TIP3 OH2 OT -0.834000 15.9994 0 + 18893 WT1 6656 TIP3 H1 HT 0.417000 1.0080 0 + 18894 WT1 6656 TIP3 H2 HT 0.417000 1.0080 0 + 18895 WT1 6657 TIP3 OH2 OT -0.834000 15.9994 0 + 18896 WT1 6657 TIP3 H1 HT 0.417000 1.0080 0 + 18897 WT1 6657 TIP3 H2 HT 0.417000 1.0080 0 + 18898 WT1 6658 TIP3 OH2 OT -0.834000 15.9994 0 + 18899 WT1 6658 TIP3 H1 HT 0.417000 1.0080 0 + 18900 WT1 6658 TIP3 H2 HT 0.417000 1.0080 0 + 18901 WT1 6659 TIP3 OH2 OT -0.834000 15.9994 0 + 18902 WT1 6659 TIP3 H1 HT 0.417000 1.0080 0 + 18903 WT1 6659 TIP3 H2 HT 0.417000 1.0080 0 + 18904 WT1 6660 TIP3 OH2 OT -0.834000 15.9994 0 + 18905 WT1 6660 TIP3 H1 HT 0.417000 1.0080 0 + 18906 WT1 6660 TIP3 H2 HT 0.417000 1.0080 0 + 18907 WT1 6661 TIP3 OH2 OT -0.834000 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18929 WT1 6668 TIP3 H1 HT 0.417000 1.0080 0 + 18930 WT1 6668 TIP3 H2 HT 0.417000 1.0080 0 + 18931 WT1 6669 TIP3 OH2 OT -0.834000 15.9994 0 + 18932 WT1 6669 TIP3 H1 HT 0.417000 1.0080 0 + 18933 WT1 6669 TIP3 H2 HT 0.417000 1.0080 0 + 18934 WT1 6670 TIP3 OH2 OT -0.834000 15.9994 0 + 18935 WT1 6670 TIP3 H1 HT 0.417000 1.0080 0 + 18936 WT1 6670 TIP3 H2 HT 0.417000 1.0080 0 + 18937 WT1 6671 TIP3 OH2 OT -0.834000 15.9994 0 + 18938 WT1 6671 TIP3 H1 HT 0.417000 1.0080 0 + 18939 WT1 6671 TIP3 H2 HT 0.417000 1.0080 0 + 18940 WT1 6672 TIP3 OH2 OT -0.834000 15.9994 0 + 18941 WT1 6672 TIP3 H1 HT 0.417000 1.0080 0 + 18942 WT1 6672 TIP3 H2 HT 0.417000 1.0080 0 + 18943 WT1 6673 TIP3 OH2 OT -0.834000 15.9994 0 + 18944 WT1 6673 TIP3 H1 HT 0.417000 1.0080 0 + 18945 WT1 6673 TIP3 H2 HT 0.417000 1.0080 0 + 18946 WT1 6674 TIP3 OH2 OT -0.834000 15.9994 0 + 18947 WT1 6674 TIP3 H1 HT 0.417000 1.0080 0 + 18948 WT1 6674 TIP3 H2 HT 0.417000 1.0080 0 + 18949 WT1 6675 TIP3 OH2 OT -0.834000 15.9994 0 + 18950 WT1 6675 TIP3 H1 HT 0.417000 1.0080 0 + 18951 WT1 6675 TIP3 H2 HT 0.417000 1.0080 0 + 18952 WT1 6676 TIP3 OH2 OT -0.834000 15.9994 0 + 18953 WT1 6676 TIP3 H1 HT 0.417000 1.0080 0 + 18954 WT1 6676 TIP3 H2 HT 0.417000 1.0080 0 + 18955 WT1 6677 TIP3 OH2 OT -0.834000 15.9994 0 + 18956 WT1 6677 TIP3 H1 HT 0.417000 1.0080 0 + 18957 WT1 6677 TIP3 H2 HT 0.417000 1.0080 0 + 18958 WT1 6678 TIP3 OH2 OT -0.834000 15.9994 0 + 18959 WT1 6678 TIP3 H1 HT 0.417000 1.0080 0 + 18960 WT1 6678 TIP3 H2 HT 0.417000 1.0080 0 + 18961 WT1 6679 TIP3 OH2 OT -0.834000 15.9994 0 + 18962 WT1 6679 TIP3 H1 HT 0.417000 1.0080 0 + 18963 WT1 6679 TIP3 H2 HT 0.417000 1.0080 0 + 18964 WT1 6680 TIP3 OH2 OT -0.834000 15.9994 0 + 18965 WT1 6680 TIP3 H1 HT 0.417000 1.0080 0 + 18966 WT1 6680 TIP3 H2 HT 0.417000 1.0080 0 + 18967 WT1 6681 TIP3 OH2 OT -0.834000 15.9994 0 + 18968 WT1 6681 TIP3 H1 HT 0.417000 1.0080 0 + 18969 WT1 6681 TIP3 H2 HT 0.417000 1.0080 0 + 18970 WT1 6682 TIP3 OH2 OT -0.834000 15.9994 0 + 18971 WT1 6682 TIP3 H1 HT 0.417000 1.0080 0 + 18972 WT1 6682 TIP3 H2 HT 0.417000 1.0080 0 + 18973 WT1 6683 TIP3 OH2 OT -0.834000 15.9994 0 + 18974 WT1 6683 TIP3 H1 HT 0.417000 1.0080 0 + 18975 WT1 6683 TIP3 H2 HT 0.417000 1.0080 0 + 18976 WT1 6684 TIP3 OH2 OT -0.834000 15.9994 0 + 18977 WT1 6684 TIP3 H1 HT 0.417000 1.0080 0 + 18978 WT1 6684 TIP3 H2 HT 0.417000 1.0080 0 + 18979 WT1 6685 TIP3 OH2 OT -0.834000 15.9994 0 + 18980 WT1 6685 TIP3 H1 HT 0.417000 1.0080 0 + 18981 WT1 6685 TIP3 H2 HT 0.417000 1.0080 0 + 18982 WT1 6686 TIP3 OH2 OT -0.834000 15.9994 0 + 18983 WT1 6686 TIP3 H1 HT 0.417000 1.0080 0 + 18984 WT1 6686 TIP3 H2 HT 0.417000 1.0080 0 + 18985 WT1 6687 TIP3 OH2 OT -0.834000 15.9994 0 + 18986 WT1 6687 TIP3 H1 HT 0.417000 1.0080 0 + 18987 WT1 6687 TIP3 H2 HT 0.417000 1.0080 0 + 18988 WT1 6689 TIP3 OH2 OT -0.834000 15.9994 0 + 18989 WT1 6689 TIP3 H1 HT 0.417000 1.0080 0 + 18990 WT1 6689 TIP3 H2 HT 0.417000 1.0080 0 + 18991 WT1 6690 TIP3 OH2 OT -0.834000 15.9994 0 + 18992 WT1 6690 TIP3 H1 HT 0.417000 1.0080 0 + 18993 WT1 6690 TIP3 H2 HT 0.417000 1.0080 0 + 18994 WT1 6691 TIP3 OH2 OT -0.834000 15.9994 0 + 18995 WT1 6691 TIP3 H1 HT 0.417000 1.0080 0 + 18996 WT1 6691 TIP3 H2 HT 0.417000 1.0080 0 + 18997 WT1 6692 TIP3 OH2 OT -0.834000 15.9994 0 + 18998 WT1 6692 TIP3 H1 HT 0.417000 1.0080 0 + 18999 WT1 6692 TIP3 H2 HT 0.417000 1.0080 0 + 19000 WT1 6693 TIP3 OH2 OT -0.834000 15.9994 0 + 19001 WT1 6693 TIP3 H1 HT 0.417000 1.0080 0 + 19002 WT1 6693 TIP3 H2 HT 0.417000 1.0080 0 + 19003 WT1 6694 TIP3 OH2 OT -0.834000 15.9994 0 + 19004 WT1 6694 TIP3 H1 HT 0.417000 1.0080 0 + 19005 WT1 6694 TIP3 H2 HT 0.417000 1.0080 0 + 19006 WT1 6695 TIP3 OH2 OT -0.834000 15.9994 0 + 19007 WT1 6695 TIP3 H1 HT 0.417000 1.0080 0 + 19008 WT1 6695 TIP3 H2 HT 0.417000 1.0080 0 + 19009 WT1 6696 TIP3 OH2 OT -0.834000 15.9994 0 + 19010 WT1 6696 TIP3 H1 HT 0.417000 1.0080 0 + 19011 WT1 6696 TIP3 H2 HT 0.417000 1.0080 0 + 19012 WT1 6697 TIP3 OH2 OT -0.834000 15.9994 0 + 19013 WT1 6697 TIP3 H1 HT 0.417000 1.0080 0 + 19014 WT1 6697 TIP3 H2 HT 0.417000 1.0080 0 + 19015 WT1 6698 TIP3 OH2 OT -0.834000 15.9994 0 + 19016 WT1 6698 TIP3 H1 HT 0.417000 1.0080 0 + 19017 WT1 6698 TIP3 H2 HT 0.417000 1.0080 0 + 19018 WT1 6699 TIP3 OH2 OT -0.834000 15.9994 0 + 19019 WT1 6699 TIP3 H1 HT 0.417000 1.0080 0 + 19020 WT1 6699 TIP3 H2 HT 0.417000 1.0080 0 + 19021 WT1 6700 TIP3 OH2 OT -0.834000 15.9994 0 + 19022 WT1 6700 TIP3 H1 HT 0.417000 1.0080 0 + 19023 WT1 6700 TIP3 H2 HT 0.417000 1.0080 0 + 19024 WT1 6701 TIP3 OH2 OT -0.834000 15.9994 0 + 19025 WT1 6701 TIP3 H1 HT 0.417000 1.0080 0 + 19026 WT1 6701 TIP3 H2 HT 0.417000 1.0080 0 + 19027 WT1 6703 TIP3 OH2 OT -0.834000 15.9994 0 + 19028 WT1 6703 TIP3 H1 HT 0.417000 1.0080 0 + 19029 WT1 6703 TIP3 H2 HT 0.417000 1.0080 0 + 19030 WT1 6704 TIP3 OH2 OT -0.834000 15.9994 0 + 19031 WT1 6704 TIP3 H1 HT 0.417000 1.0080 0 + 19032 WT1 6704 TIP3 H2 HT 0.417000 1.0080 0 + 19033 WT1 6706 TIP3 OH2 OT -0.834000 15.9994 0 + 19034 WT1 6706 TIP3 H1 HT 0.417000 1.0080 0 + 19035 WT1 6706 TIP3 H2 HT 0.417000 1.0080 0 + 19036 WT1 6707 TIP3 OH2 OT -0.834000 15.9994 0 + 19037 WT1 6707 TIP3 H1 HT 0.417000 1.0080 0 + 19038 WT1 6707 TIP3 H2 HT 0.417000 1.0080 0 + 19039 WT1 6708 TIP3 OH2 OT -0.834000 15.9994 0 + 19040 WT1 6708 TIP3 H1 HT 0.417000 1.0080 0 + 19041 WT1 6708 TIP3 H2 HT 0.417000 1.0080 0 + 19042 WT1 6709 TIP3 OH2 OT -0.834000 15.9994 0 + 19043 WT1 6709 TIP3 H1 HT 0.417000 1.0080 0 + 19044 WT1 6709 TIP3 H2 HT 0.417000 1.0080 0 + 19045 WT1 6710 TIP3 OH2 OT -0.834000 15.9994 0 + 19046 WT1 6710 TIP3 H1 HT 0.417000 1.0080 0 + 19047 WT1 6710 TIP3 H2 HT 0.417000 1.0080 0 + 19048 WT1 6711 TIP3 OH2 OT -0.834000 15.9994 0 + 19049 WT1 6711 TIP3 H1 HT 0.417000 1.0080 0 + 19050 WT1 6711 TIP3 H2 HT 0.417000 1.0080 0 + 19051 WT1 6712 TIP3 OH2 OT -0.834000 15.9994 0 + 19052 WT1 6712 TIP3 H1 HT 0.417000 1.0080 0 + 19053 WT1 6712 TIP3 H2 HT 0.417000 1.0080 0 + 19054 WT1 6713 TIP3 OH2 OT -0.834000 15.9994 0 + 19055 WT1 6713 TIP3 H1 HT 0.417000 1.0080 0 + 19056 WT1 6713 TIP3 H2 HT 0.417000 1.0080 0 + 19057 WT1 6714 TIP3 OH2 OT -0.834000 15.9994 0 + 19058 WT1 6714 TIP3 H1 HT 0.417000 1.0080 0 + 19059 WT1 6714 TIP3 H2 HT 0.417000 1.0080 0 + 19060 WT1 6715 TIP3 OH2 OT -0.834000 15.9994 0 + 19061 WT1 6715 TIP3 H1 HT 0.417000 1.0080 0 + 19062 WT1 6715 TIP3 H2 HT 0.417000 1.0080 0 + 19063 WT1 6716 TIP3 OH2 OT -0.834000 15.9994 0 + 19064 WT1 6716 TIP3 H1 HT 0.417000 1.0080 0 + 19065 WT1 6716 TIP3 H2 HT 0.417000 1.0080 0 + 19066 WT1 6717 TIP3 OH2 OT -0.834000 15.9994 0 + 19067 WT1 6717 TIP3 H1 HT 0.417000 1.0080 0 + 19068 WT1 6717 TIP3 H2 HT 0.417000 1.0080 0 + 19069 WT1 6718 TIP3 OH2 OT -0.834000 15.9994 0 + 19070 WT1 6718 TIP3 H1 HT 0.417000 1.0080 0 + 19071 WT1 6718 TIP3 H2 HT 0.417000 1.0080 0 + 19072 WT1 6719 TIP3 OH2 OT -0.834000 15.9994 0 + 19073 WT1 6719 TIP3 H1 HT 0.417000 1.0080 0 + 19074 WT1 6719 TIP3 H2 HT 0.417000 1.0080 0 + 19075 WT1 6720 TIP3 OH2 OT -0.834000 15.9994 0 + 19076 WT1 6720 TIP3 H1 HT 0.417000 1.0080 0 + 19077 WT1 6720 TIP3 H2 HT 0.417000 1.0080 0 + 19078 WT1 6721 TIP3 OH2 OT -0.834000 15.9994 0 + 19079 WT1 6721 TIP3 H1 HT 0.417000 1.0080 0 + 19080 WT1 6721 TIP3 H2 HT 0.417000 1.0080 0 + 19081 WT1 6722 TIP3 OH2 OT -0.834000 15.9994 0 + 19082 WT1 6722 TIP3 H1 HT 0.417000 1.0080 0 + 19083 WT1 6722 TIP3 H2 HT 0.417000 1.0080 0 + 19084 WT1 6723 TIP3 OH2 OT -0.834000 15.9994 0 + 19085 WT1 6723 TIP3 H1 HT 0.417000 1.0080 0 + 19086 WT1 6723 TIP3 H2 HT 0.417000 1.0080 0 + 19087 WT1 6724 TIP3 OH2 OT -0.834000 15.9994 0 + 19088 WT1 6724 TIP3 H1 HT 0.417000 1.0080 0 + 19089 WT1 6724 TIP3 H2 HT 0.417000 1.0080 0 + 19090 WT1 6725 TIP3 OH2 OT -0.834000 15.9994 0 + 19091 WT1 6725 TIP3 H1 HT 0.417000 1.0080 0 + 19092 WT1 6725 TIP3 H2 HT 0.417000 1.0080 0 + 19093 WT1 6726 TIP3 OH2 OT -0.834000 15.9994 0 + 19094 WT1 6726 TIP3 H1 HT 0.417000 1.0080 0 + 19095 WT1 6726 TIP3 H2 HT 0.417000 1.0080 0 + 19096 WT1 6727 TIP3 OH2 OT -0.834000 15.9994 0 + 19097 WT1 6727 TIP3 H1 HT 0.417000 1.0080 0 + 19098 WT1 6727 TIP3 H2 HT 0.417000 1.0080 0 + 19099 WT1 6728 TIP3 OH2 OT -0.834000 15.9994 0 + 19100 WT1 6728 TIP3 H1 HT 0.417000 1.0080 0 + 19101 WT1 6728 TIP3 H2 HT 0.417000 1.0080 0 + 19102 WT1 6729 TIP3 OH2 OT -0.834000 15.9994 0 + 19103 WT1 6729 TIP3 H1 HT 0.417000 1.0080 0 + 19104 WT1 6729 TIP3 H2 HT 0.417000 1.0080 0 + 19105 WT1 6730 TIP3 OH2 OT -0.834000 15.9994 0 + 19106 WT1 6730 TIP3 H1 HT 0.417000 1.0080 0 + 19107 WT1 6730 TIP3 H2 HT 0.417000 1.0080 0 + 19108 WT1 6731 TIP3 OH2 OT -0.834000 15.9994 0 + 19109 WT1 6731 TIP3 H1 HT 0.417000 1.0080 0 + 19110 WT1 6731 TIP3 H2 HT 0.417000 1.0080 0 + 19111 WT1 6732 TIP3 OH2 OT -0.834000 15.9994 0 + 19112 WT1 6732 TIP3 H1 HT 0.417000 1.0080 0 + 19113 WT1 6732 TIP3 H2 HT 0.417000 1.0080 0 + 19114 WT1 6733 TIP3 OH2 OT -0.834000 15.9994 0 + 19115 WT1 6733 TIP3 H1 HT 0.417000 1.0080 0 + 19116 WT1 6733 TIP3 H2 HT 0.417000 1.0080 0 + 19117 WT1 6734 TIP3 OH2 OT -0.834000 15.9994 0 + 19118 WT1 6734 TIP3 H1 HT 0.417000 1.0080 0 + 19119 WT1 6734 TIP3 H2 HT 0.417000 1.0080 0 + 19120 WT1 6735 TIP3 OH2 OT -0.834000 15.9994 0 + 19121 WT1 6735 TIP3 H1 HT 0.417000 1.0080 0 + 19122 WT1 6735 TIP3 H2 HT 0.417000 1.0080 0 + 19123 WT1 6736 TIP3 OH2 OT -0.834000 15.9994 0 + 19124 WT1 6736 TIP3 H1 HT 0.417000 1.0080 0 + 19125 WT1 6736 TIP3 H2 HT 0.417000 1.0080 0 + 19126 WT1 6737 TIP3 OH2 OT -0.834000 15.9994 0 + 19127 WT1 6737 TIP3 H1 HT 0.417000 1.0080 0 + 19128 WT1 6737 TIP3 H2 HT 0.417000 1.0080 0 + 19129 WT1 6738 TIP3 OH2 OT -0.834000 15.9994 0 + 19130 WT1 6738 TIP3 H1 HT 0.417000 1.0080 0 + 19131 WT1 6738 TIP3 H2 HT 0.417000 1.0080 0 + 19132 WT1 6739 TIP3 OH2 OT -0.834000 15.9994 0 + 19133 WT1 6739 TIP3 H1 HT 0.417000 1.0080 0 + 19134 WT1 6739 TIP3 H2 HT 0.417000 1.0080 0 + 19135 WT1 6740 TIP3 OH2 OT -0.834000 15.9994 0 + 19136 WT1 6740 TIP3 H1 HT 0.417000 1.0080 0 + 19137 WT1 6740 TIP3 H2 HT 0.417000 1.0080 0 + 19138 WT1 6741 TIP3 OH2 OT -0.834000 15.9994 0 + 19139 WT1 6741 TIP3 H1 HT 0.417000 1.0080 0 + 19140 WT1 6741 TIP3 H2 HT 0.417000 1.0080 0 + 19141 WT1 6742 TIP3 OH2 OT -0.834000 15.9994 0 + 19142 WT1 6742 TIP3 H1 HT 0.417000 1.0080 0 + 19143 WT1 6742 TIP3 H2 HT 0.417000 1.0080 0 + 19144 WT1 6743 TIP3 OH2 OT -0.834000 15.9994 0 + 19145 WT1 6743 TIP3 H1 HT 0.417000 1.0080 0 + 19146 WT1 6743 TIP3 H2 HT 0.417000 1.0080 0 + 19147 WT1 6744 TIP3 OH2 OT -0.834000 15.9994 0 + 19148 WT1 6744 TIP3 H1 HT 0.417000 1.0080 0 + 19149 WT1 6744 TIP3 H2 HT 0.417000 1.0080 0 + 19150 WT1 6745 TIP3 OH2 OT -0.834000 15.9994 0 + 19151 WT1 6745 TIP3 H1 HT 0.417000 1.0080 0 + 19152 WT1 6745 TIP3 H2 HT 0.417000 1.0080 0 + 19153 WT1 6746 TIP3 OH2 OT -0.834000 15.9994 0 + 19154 WT1 6746 TIP3 H1 HT 0.417000 1.0080 0 + 19155 WT1 6746 TIP3 H2 HT 0.417000 1.0080 0 + 19156 WT1 6747 TIP3 OH2 OT -0.834000 15.9994 0 + 19157 WT1 6747 TIP3 H1 HT 0.417000 1.0080 0 + 19158 WT1 6747 TIP3 H2 HT 0.417000 1.0080 0 + 19159 WT1 6748 TIP3 OH2 OT -0.834000 15.9994 0 + 19160 WT1 6748 TIP3 H1 HT 0.417000 1.0080 0 + 19161 WT1 6748 TIP3 H2 HT 0.417000 1.0080 0 + 19162 WT1 6749 TIP3 OH2 OT -0.834000 15.9994 0 + 19163 WT1 6749 TIP3 H1 HT 0.417000 1.0080 0 + 19164 WT1 6749 TIP3 H2 HT 0.417000 1.0080 0 + 19165 WT1 6750 TIP3 OH2 OT -0.834000 15.9994 0 + 19166 WT1 6750 TIP3 H1 HT 0.417000 1.0080 0 + 19167 WT1 6750 TIP3 H2 HT 0.417000 1.0080 0 + 19168 WT1 6751 TIP3 OH2 OT -0.834000 15.9994 0 + 19169 WT1 6751 TIP3 H1 HT 0.417000 1.0080 0 + 19170 WT1 6751 TIP3 H2 HT 0.417000 1.0080 0 + 19171 WT1 6752 TIP3 OH2 OT -0.834000 15.9994 0 + 19172 WT1 6752 TIP3 H1 HT 0.417000 1.0080 0 + 19173 WT1 6752 TIP3 H2 HT 0.417000 1.0080 0 + 19174 WT1 6753 TIP3 OH2 OT -0.834000 15.9994 0 + 19175 WT1 6753 TIP3 H1 HT 0.417000 1.0080 0 + 19176 WT1 6753 TIP3 H2 HT 0.417000 1.0080 0 + 19177 WT1 6754 TIP3 OH2 OT -0.834000 15.9994 0 + 19178 WT1 6754 TIP3 H1 HT 0.417000 1.0080 0 + 19179 WT1 6754 TIP3 H2 HT 0.417000 1.0080 0 + 19180 WT1 6755 TIP3 OH2 OT -0.834000 15.9994 0 + 19181 WT1 6755 TIP3 H1 HT 0.417000 1.0080 0 + 19182 WT1 6755 TIP3 H2 HT 0.417000 1.0080 0 + 19183 WT1 6756 TIP3 OH2 OT -0.834000 15.9994 0 + 19184 WT1 6756 TIP3 H1 HT 0.417000 1.0080 0 + 19185 WT1 6756 TIP3 H2 HT 0.417000 1.0080 0 + 19186 WT1 6757 TIP3 OH2 OT -0.834000 15.9994 0 + 19187 WT1 6757 TIP3 H1 HT 0.417000 1.0080 0 + 19188 WT1 6757 TIP3 H2 HT 0.417000 1.0080 0 + 19189 WT1 6758 TIP3 OH2 OT -0.834000 15.9994 0 + 19190 WT1 6758 TIP3 H1 HT 0.417000 1.0080 0 + 19191 WT1 6758 TIP3 H2 HT 0.417000 1.0080 0 + 19192 WT1 6759 TIP3 OH2 OT -0.834000 15.9994 0 + 19193 WT1 6759 TIP3 H1 HT 0.417000 1.0080 0 + 19194 WT1 6759 TIP3 H2 HT 0.417000 1.0080 0 + 19195 WT1 6760 TIP3 OH2 OT -0.834000 15.9994 0 + 19196 WT1 6760 TIP3 H1 HT 0.417000 1.0080 0 + 19197 WT1 6760 TIP3 H2 HT 0.417000 1.0080 0 + 19198 WT1 6761 TIP3 OH2 OT -0.834000 15.9994 0 + 19199 WT1 6761 TIP3 H1 HT 0.417000 1.0080 0 + 19200 WT1 6761 TIP3 H2 HT 0.417000 1.0080 0 + 19201 WT1 6762 TIP3 OH2 OT -0.834000 15.9994 0 + 19202 WT1 6762 TIP3 H1 HT 0.417000 1.0080 0 + 19203 WT1 6762 TIP3 H2 HT 0.417000 1.0080 0 + 19204 WT1 6763 TIP3 OH2 OT -0.834000 15.9994 0 + 19205 WT1 6763 TIP3 H1 HT 0.417000 1.0080 0 + 19206 WT1 6763 TIP3 H2 HT 0.417000 1.0080 0 + 19207 WT1 6764 TIP3 OH2 OT -0.834000 15.9994 0 + 19208 WT1 6764 TIP3 H1 HT 0.417000 1.0080 0 + 19209 WT1 6764 TIP3 H2 HT 0.417000 1.0080 0 + 19210 WT1 6765 TIP3 OH2 OT -0.834000 15.9994 0 + 19211 WT1 6765 TIP3 H1 HT 0.417000 1.0080 0 + 19212 WT1 6765 TIP3 H2 HT 0.417000 1.0080 0 + 19213 WT1 6766 TIP3 OH2 OT -0.834000 15.9994 0 + 19214 WT1 6766 TIP3 H1 HT 0.417000 1.0080 0 + 19215 WT1 6766 TIP3 H2 HT 0.417000 1.0080 0 + 19216 WT1 6767 TIP3 OH2 OT -0.834000 15.9994 0 + 19217 WT1 6767 TIP3 H1 HT 0.417000 1.0080 0 + 19218 WT1 6767 TIP3 H2 HT 0.417000 1.0080 0 + 19219 WT1 6768 TIP3 OH2 OT -0.834000 15.9994 0 + 19220 WT1 6768 TIP3 H1 HT 0.417000 1.0080 0 + 19221 WT1 6768 TIP3 H2 HT 0.417000 1.0080 0 + 19222 WT1 6769 TIP3 OH2 OT -0.834000 15.9994 0 + 19223 WT1 6769 TIP3 H1 HT 0.417000 1.0080 0 + 19224 WT1 6769 TIP3 H2 HT 0.417000 1.0080 0 + 19225 WT1 6770 TIP3 OH2 OT -0.834000 15.9994 0 + 19226 WT1 6770 TIP3 H1 HT 0.417000 1.0080 0 + 19227 WT1 6770 TIP3 H2 HT 0.417000 1.0080 0 + 19228 WT1 6771 TIP3 OH2 OT -0.834000 15.9994 0 + 19229 WT1 6771 TIP3 H1 HT 0.417000 1.0080 0 + 19230 WT1 6771 TIP3 H2 HT 0.417000 1.0080 0 + 19231 WT1 6772 TIP3 OH2 OT -0.834000 15.9994 0 + 19232 WT1 6772 TIP3 H1 HT 0.417000 1.0080 0 + 19233 WT1 6772 TIP3 H2 HT 0.417000 1.0080 0 + 19234 WT1 6773 TIP3 OH2 OT -0.834000 15.9994 0 + 19235 WT1 6773 TIP3 H1 HT 0.417000 1.0080 0 + 19236 WT1 6773 TIP3 H2 HT 0.417000 1.0080 0 + 19237 WT1 6775 TIP3 OH2 OT -0.834000 15.9994 0 + 19238 WT1 6775 TIP3 H1 HT 0.417000 1.0080 0 + 19239 WT1 6775 TIP3 H2 HT 0.417000 1.0080 0 + 19240 WT1 6776 TIP3 OH2 OT -0.834000 15.9994 0 + 19241 WT1 6776 TIP3 H1 HT 0.417000 1.0080 0 + 19242 WT1 6776 TIP3 H2 HT 0.417000 1.0080 0 + 19243 WT1 6777 TIP3 OH2 OT -0.834000 15.9994 0 + 19244 WT1 6777 TIP3 H1 HT 0.417000 1.0080 0 + 19245 WT1 6777 TIP3 H2 HT 0.417000 1.0080 0 + 19246 WT1 6778 TIP3 OH2 OT -0.834000 15.9994 0 + 19247 WT1 6778 TIP3 H1 HT 0.417000 1.0080 0 + 19248 WT1 6778 TIP3 H2 HT 0.417000 1.0080 0 + 19249 WT1 6780 TIP3 OH2 OT -0.834000 15.9994 0 + 19250 WT1 6780 TIP3 H1 HT 0.417000 1.0080 0 + 19251 WT1 6780 TIP3 H2 HT 0.417000 1.0080 0 + 19252 WT1 6781 TIP3 OH2 OT -0.834000 15.9994 0 + 19253 WT1 6781 TIP3 H1 HT 0.417000 1.0080 0 + 19254 WT1 6781 TIP3 H2 HT 0.417000 1.0080 0 + 19255 WT1 6782 TIP3 OH2 OT -0.834000 15.9994 0 + 19256 WT1 6782 TIP3 H1 HT 0.417000 1.0080 0 + 19257 WT1 6782 TIP3 H2 HT 0.417000 1.0080 0 + 19258 WT1 6783 TIP3 OH2 OT -0.834000 15.9994 0 + 19259 WT1 6783 TIP3 H1 HT 0.417000 1.0080 0 + 19260 WT1 6783 TIP3 H2 HT 0.417000 1.0080 0 + 19261 WT1 6785 TIP3 OH2 OT -0.834000 15.9994 0 + 19262 WT1 6785 TIP3 H1 HT 0.417000 1.0080 0 + 19263 WT1 6785 TIP3 H2 HT 0.417000 1.0080 0 + 19264 WT1 6786 TIP3 OH2 OT -0.834000 15.9994 0 + 19265 WT1 6786 TIP3 H1 HT 0.417000 1.0080 0 + 19266 WT1 6786 TIP3 H2 HT 0.417000 1.0080 0 + 19267 WT1 6787 TIP3 OH2 OT -0.834000 15.9994 0 + 19268 WT1 6787 TIP3 H1 HT 0.417000 1.0080 0 + 19269 WT1 6787 TIP3 H2 HT 0.417000 1.0080 0 + 19270 WT1 6788 TIP3 OH2 OT -0.834000 15.9994 0 + 19271 WT1 6788 TIP3 H1 HT 0.417000 1.0080 0 + 19272 WT1 6788 TIP3 H2 HT 0.417000 1.0080 0 + 19273 WT1 6790 TIP3 OH2 OT -0.834000 15.9994 0 + 19274 WT1 6790 TIP3 H1 HT 0.417000 1.0080 0 + 19275 WT1 6790 TIP3 H2 HT 0.417000 1.0080 0 + 19276 WT1 6791 TIP3 OH2 OT -0.834000 15.9994 0 + 19277 WT1 6791 TIP3 H1 HT 0.417000 1.0080 0 + 19278 WT1 6791 TIP3 H2 HT 0.417000 1.0080 0 + 19279 WT1 6792 TIP3 OH2 OT -0.834000 15.9994 0 + 19280 WT1 6792 TIP3 H1 HT 0.417000 1.0080 0 + 19281 WT1 6792 TIP3 H2 HT 0.417000 1.0080 0 + 19282 WT1 6793 TIP3 OH2 OT -0.834000 15.9994 0 + 19283 WT1 6793 TIP3 H1 HT 0.417000 1.0080 0 + 19284 WT1 6793 TIP3 H2 HT 0.417000 1.0080 0 + 19285 WT1 6794 TIP3 OH2 OT -0.834000 15.9994 0 + 19286 WT1 6794 TIP3 H1 HT 0.417000 1.0080 0 + 19287 WT1 6794 TIP3 H2 HT 0.417000 1.0080 0 + 19288 WT1 6795 TIP3 OH2 OT -0.834000 15.9994 0 + 19289 WT1 6795 TIP3 H1 HT 0.417000 1.0080 0 + 19290 WT1 6795 TIP3 H2 HT 0.417000 1.0080 0 + 19291 WT1 6796 TIP3 OH2 OT -0.834000 15.9994 0 + 19292 WT1 6796 TIP3 H1 HT 0.417000 1.0080 0 + 19293 WT1 6796 TIP3 H2 HT 0.417000 1.0080 0 + 19294 WT1 6798 TIP3 OH2 OT -0.834000 15.9994 0 + 19295 WT1 6798 TIP3 H1 HT 0.417000 1.0080 0 + 19296 WT1 6798 TIP3 H2 HT 0.417000 1.0080 0 + 19297 WT1 6799 TIP3 OH2 OT -0.834000 15.9994 0 + 19298 WT1 6799 TIP3 H1 HT 0.417000 1.0080 0 + 19299 WT1 6799 TIP3 H2 HT 0.417000 1.0080 0 + 19300 WT1 6800 TIP3 OH2 OT -0.834000 15.9994 0 + 19301 WT1 6800 TIP3 H1 HT 0.417000 1.0080 0 + 19302 WT1 6800 TIP3 H2 HT 0.417000 1.0080 0 + 19303 WT1 6801 TIP3 OH2 OT -0.834000 15.9994 0 + 19304 WT1 6801 TIP3 H1 HT 0.417000 1.0080 0 + 19305 WT1 6801 TIP3 H2 HT 0.417000 1.0080 0 + 19306 WT1 6803 TIP3 OH2 OT -0.834000 15.9994 0 + 19307 WT1 6803 TIP3 H1 HT 0.417000 1.0080 0 + 19308 WT1 6803 TIP3 H2 HT 0.417000 1.0080 0 + 19309 WT1 6804 TIP3 OH2 OT -0.834000 15.9994 0 + 19310 WT1 6804 TIP3 H1 HT 0.417000 1.0080 0 + 19311 WT1 6804 TIP3 H2 HT 0.417000 1.0080 0 + 19312 WT1 6805 TIP3 OH2 OT -0.834000 15.9994 0 + 19313 WT1 6805 TIP3 H1 HT 0.417000 1.0080 0 + 19314 WT1 6805 TIP3 H2 HT 0.417000 1.0080 0 + 19315 WT1 6806 TIP3 OH2 OT -0.834000 15.9994 0 + 19316 WT1 6806 TIP3 H1 HT 0.417000 1.0080 0 + 19317 WT1 6806 TIP3 H2 HT 0.417000 1.0080 0 + 19318 WT1 6807 TIP3 OH2 OT -0.834000 15.9994 0 + 19319 WT1 6807 TIP3 H1 HT 0.417000 1.0080 0 + 19320 WT1 6807 TIP3 H2 HT 0.417000 1.0080 0 + 19321 WT1 6809 TIP3 OH2 OT -0.834000 15.9994 0 + 19322 WT1 6809 TIP3 H1 HT 0.417000 1.0080 0 + 19323 WT1 6809 TIP3 H2 HT 0.417000 1.0080 0 + 19324 WT1 6810 TIP3 OH2 OT -0.834000 15.9994 0 + 19325 WT1 6810 TIP3 H1 HT 0.417000 1.0080 0 + 19326 WT1 6810 TIP3 H2 HT 0.417000 1.0080 0 + 19327 WT1 6811 TIP3 OH2 OT -0.834000 15.9994 0 + 19328 WT1 6811 TIP3 H1 HT 0.417000 1.0080 0 + 19329 WT1 6811 TIP3 H2 HT 0.417000 1.0080 0 + 19330 WT1 6812 TIP3 OH2 OT -0.834000 15.9994 0 + 19331 WT1 6812 TIP3 H1 HT 0.417000 1.0080 0 + 19332 WT1 6812 TIP3 H2 HT 0.417000 1.0080 0 + 19333 WT1 6813 TIP3 OH2 OT -0.834000 15.9994 0 + 19334 WT1 6813 TIP3 H1 HT 0.417000 1.0080 0 + 19335 WT1 6813 TIP3 H2 HT 0.417000 1.0080 0 + 19336 WT1 6814 TIP3 OH2 OT -0.834000 15.9994 0 + 19337 WT1 6814 TIP3 H1 HT 0.417000 1.0080 0 + 19338 WT1 6814 TIP3 H2 HT 0.417000 1.0080 0 + 19339 WT1 6815 TIP3 OH2 OT -0.834000 15.9994 0 + 19340 WT1 6815 TIP3 H1 HT 0.417000 1.0080 0 + 19341 WT1 6815 TIP3 H2 HT 0.417000 1.0080 0 + 19342 WT1 6817 TIP3 OH2 OT -0.834000 15.9994 0 + 19343 WT1 6817 TIP3 H1 HT 0.417000 1.0080 0 + 19344 WT1 6817 TIP3 H2 HT 0.417000 1.0080 0 + 19345 WT1 6818 TIP3 OH2 OT -0.834000 15.9994 0 + 19346 WT1 6818 TIP3 H1 HT 0.417000 1.0080 0 + 19347 WT1 6818 TIP3 H2 HT 0.417000 1.0080 0 + 19348 WT1 6819 TIP3 OH2 OT -0.834000 15.9994 0 + 19349 WT1 6819 TIP3 H1 HT 0.417000 1.0080 0 + 19350 WT1 6819 TIP3 H2 HT 0.417000 1.0080 0 + 19351 WT1 6820 TIP3 OH2 OT -0.834000 15.9994 0 + 19352 WT1 6820 TIP3 H1 HT 0.417000 1.0080 0 + 19353 WT1 6820 TIP3 H2 HT 0.417000 1.0080 0 + 19354 WT1 6821 TIP3 OH2 OT -0.834000 15.9994 0 + 19355 WT1 6821 TIP3 H1 HT 0.417000 1.0080 0 + 19356 WT1 6821 TIP3 H2 HT 0.417000 1.0080 0 + 19357 WT1 6822 TIP3 OH2 OT -0.834000 15.9994 0 + 19358 WT1 6822 TIP3 H1 HT 0.417000 1.0080 0 + 19359 WT1 6822 TIP3 H2 HT 0.417000 1.0080 0 + 19360 WT1 6823 TIP3 OH2 OT -0.834000 15.9994 0 + 19361 WT1 6823 TIP3 H1 HT 0.417000 1.0080 0 + 19362 WT1 6823 TIP3 H2 HT 0.417000 1.0080 0 + 19363 WT1 6824 TIP3 OH2 OT -0.834000 15.9994 0 + 19364 WT1 6824 TIP3 H1 HT 0.417000 1.0080 0 + 19365 WT1 6824 TIP3 H2 HT 0.417000 1.0080 0 + 19366 WT1 6825 TIP3 OH2 OT -0.834000 15.9994 0 + 19367 WT1 6825 TIP3 H1 HT 0.417000 1.0080 0 + 19368 WT1 6825 TIP3 H2 HT 0.417000 1.0080 0 + 19369 WT1 6826 TIP3 OH2 OT -0.834000 15.9994 0 + 19370 WT1 6826 TIP3 H1 HT 0.417000 1.0080 0 + 19371 WT1 6826 TIP3 H2 HT 0.417000 1.0080 0 + 19372 WT1 6827 TIP3 OH2 OT -0.834000 15.9994 0 + 19373 WT1 6827 TIP3 H1 HT 0.417000 1.0080 0 + 19374 WT1 6827 TIP3 H2 HT 0.417000 1.0080 0 + 19375 WT1 6828 TIP3 OH2 OT -0.834000 15.9994 0 + 19376 WT1 6828 TIP3 H1 HT 0.417000 1.0080 0 + 19377 WT1 6828 TIP3 H2 HT 0.417000 1.0080 0 + 19378 WT1 6830 TIP3 OH2 OT -0.834000 15.9994 0 + 19379 WT1 6830 TIP3 H1 HT 0.417000 1.0080 0 + 19380 WT1 6830 TIP3 H2 HT 0.417000 1.0080 0 + 19381 WT1 6831 TIP3 OH2 OT -0.834000 15.9994 0 + 19382 WT1 6831 TIP3 H1 HT 0.417000 1.0080 0 + 19383 WT1 6831 TIP3 H2 HT 0.417000 1.0080 0 + 19384 WT1 6833 TIP3 OH2 OT -0.834000 15.9994 0 + 19385 WT1 6833 TIP3 H1 HT 0.417000 1.0080 0 + 19386 WT1 6833 TIP3 H2 HT 0.417000 1.0080 0 + 19387 WT1 6834 TIP3 OH2 OT -0.834000 15.9994 0 + 19388 WT1 6834 TIP3 H1 HT 0.417000 1.0080 0 + 19389 WT1 6834 TIP3 H2 HT 0.417000 1.0080 0 + 19390 WT1 6836 TIP3 OH2 OT -0.834000 15.9994 0 + 19391 WT1 6836 TIP3 H1 HT 0.417000 1.0080 0 + 19392 WT1 6836 TIP3 H2 HT 0.417000 1.0080 0 + 19393 WT1 6838 TIP3 OH2 OT -0.834000 15.9994 0 + 19394 WT1 6838 TIP3 H1 HT 0.417000 1.0080 0 + 19395 WT1 6838 TIP3 H2 HT 0.417000 1.0080 0 + 19396 WT1 6839 TIP3 OH2 OT -0.834000 15.9994 0 + 19397 WT1 6839 TIP3 H1 HT 0.417000 1.0080 0 + 19398 WT1 6839 TIP3 H2 HT 0.417000 1.0080 0 + 19399 WT1 6840 TIP3 OH2 OT -0.834000 15.9994 0 + 19400 WT1 6840 TIP3 H1 HT 0.417000 1.0080 0 + 19401 WT1 6840 TIP3 H2 HT 0.417000 1.0080 0 + 19402 WT1 6841 TIP3 OH2 OT -0.834000 15.9994 0 + 19403 WT1 6841 TIP3 H1 HT 0.417000 1.0080 0 + 19404 WT1 6841 TIP3 H2 HT 0.417000 1.0080 0 + 19405 WT1 6842 TIP3 OH2 OT -0.834000 15.9994 0 + 19406 WT1 6842 TIP3 H1 HT 0.417000 1.0080 0 + 19407 WT1 6842 TIP3 H2 HT 0.417000 1.0080 0 + 19408 WT1 6843 TIP3 OH2 OT -0.834000 15.9994 0 + 19409 WT1 6843 TIP3 H1 HT 0.417000 1.0080 0 + 19410 WT1 6843 TIP3 H2 HT 0.417000 1.0080 0 + 19411 WT1 6844 TIP3 OH2 OT -0.834000 15.9994 0 + 19412 WT1 6844 TIP3 H1 HT 0.417000 1.0080 0 + 19413 WT1 6844 TIP3 H2 HT 0.417000 1.0080 0 + 19414 WT1 6846 TIP3 OH2 OT -0.834000 15.9994 0 + 19415 WT1 6846 TIP3 H1 HT 0.417000 1.0080 0 + 19416 WT1 6846 TIP3 H2 HT 0.417000 1.0080 0 + 19417 WT1 6847 TIP3 OH2 OT -0.834000 15.9994 0 + 19418 WT1 6847 TIP3 H1 HT 0.417000 1.0080 0 + 19419 WT1 6847 TIP3 H2 HT 0.417000 1.0080 0 + 19420 WT1 6848 TIP3 OH2 OT -0.834000 15.9994 0 + 19421 WT1 6848 TIP3 H1 HT 0.417000 1.0080 0 + 19422 WT1 6848 TIP3 H2 HT 0.417000 1.0080 0 + 19423 WT1 6849 TIP3 OH2 OT -0.834000 15.9994 0 + 19424 WT1 6849 TIP3 H1 HT 0.417000 1.0080 0 + 19425 WT1 6849 TIP3 H2 HT 0.417000 1.0080 0 + 19426 WT1 6850 TIP3 OH2 OT -0.834000 15.9994 0 + 19427 WT1 6850 TIP3 H1 HT 0.417000 1.0080 0 + 19428 WT1 6850 TIP3 H2 HT 0.417000 1.0080 0 + 19429 WT1 6851 TIP3 OH2 OT -0.834000 15.9994 0 + 19430 WT1 6851 TIP3 H1 HT 0.417000 1.0080 0 + 19431 WT1 6851 TIP3 H2 HT 0.417000 1.0080 0 + 19432 WT1 6852 TIP3 OH2 OT -0.834000 15.9994 0 + 19433 WT1 6852 TIP3 H1 HT 0.417000 1.0080 0 + 19434 WT1 6852 TIP3 H2 HT 0.417000 1.0080 0 + 19435 WT1 6853 TIP3 OH2 OT -0.834000 15.9994 0 + 19436 WT1 6853 TIP3 H1 HT 0.417000 1.0080 0 + 19437 WT1 6853 TIP3 H2 HT 0.417000 1.0080 0 + 19438 WT1 6854 TIP3 OH2 OT -0.834000 15.9994 0 + 19439 WT1 6854 TIP3 H1 HT 0.417000 1.0080 0 + 19440 WT1 6854 TIP3 H2 HT 0.417000 1.0080 0 + 19441 WT1 6856 TIP3 OH2 OT -0.834000 15.9994 0 + 19442 WT1 6856 TIP3 H1 HT 0.417000 1.0080 0 + 19443 WT1 6856 TIP3 H2 HT 0.417000 1.0080 0 + 19444 WT1 6857 TIP3 OH2 OT -0.834000 15.9994 0 + 19445 WT1 6857 TIP3 H1 HT 0.417000 1.0080 0 + 19446 WT1 6857 TIP3 H2 HT 0.417000 1.0080 0 + 19447 WT1 6858 TIP3 OH2 OT -0.834000 15.9994 0 + 19448 WT1 6858 TIP3 H1 HT 0.417000 1.0080 0 + 19449 WT1 6858 TIP3 H2 HT 0.417000 1.0080 0 + 19450 WT1 6860 TIP3 OH2 OT -0.834000 15.9994 0 + 19451 WT1 6860 TIP3 H1 HT 0.417000 1.0080 0 + 19452 WT1 6860 TIP3 H2 HT 0.417000 1.0080 0 + 19453 WT1 6861 TIP3 OH2 OT -0.834000 15.9994 0 + 19454 WT1 6861 TIP3 H1 HT 0.417000 1.0080 0 + 19455 WT1 6861 TIP3 H2 HT 0.417000 1.0080 0 + 19456 WT1 6862 TIP3 OH2 OT -0.834000 15.9994 0 + 19457 WT1 6862 TIP3 H1 HT 0.417000 1.0080 0 + 19458 WT1 6862 TIP3 H2 HT 0.417000 1.0080 0 + 19459 WT1 6863 TIP3 OH2 OT -0.834000 15.9994 0 + 19460 WT1 6863 TIP3 H1 HT 0.417000 1.0080 0 + 19461 WT1 6863 TIP3 H2 HT 0.417000 1.0080 0 + 19462 WT1 6864 TIP3 OH2 OT -0.834000 15.9994 0 + 19463 WT1 6864 TIP3 H1 HT 0.417000 1.0080 0 + 19464 WT1 6864 TIP3 H2 HT 0.417000 1.0080 0 + 19465 WT1 6865 TIP3 OH2 OT -0.834000 15.9994 0 + 19466 WT1 6865 TIP3 H1 HT 0.417000 1.0080 0 + 19467 WT1 6865 TIP3 H2 HT 0.417000 1.0080 0 + 19468 WT1 6866 TIP3 OH2 OT -0.834000 15.9994 0 + 19469 WT1 6866 TIP3 H1 HT 0.417000 1.0080 0 + 19470 WT1 6866 TIP3 H2 HT 0.417000 1.0080 0 + 19471 WT1 6868 TIP3 OH2 OT -0.834000 15.9994 0 + 19472 WT1 6868 TIP3 H1 HT 0.417000 1.0080 0 + 19473 WT1 6868 TIP3 H2 HT 0.417000 1.0080 0 + 19474 WT1 6869 TIP3 OH2 OT -0.834000 15.9994 0 + 19475 WT1 6869 TIP3 H1 HT 0.417000 1.0080 0 + 19476 WT1 6869 TIP3 H2 HT 0.417000 1.0080 0 + 19477 WT1 6870 TIP3 OH2 OT -0.834000 15.9994 0 + 19478 WT1 6870 TIP3 H1 HT 0.417000 1.0080 0 + 19479 WT1 6870 TIP3 H2 HT 0.417000 1.0080 0 + 19480 WT1 6871 TIP3 OH2 OT -0.834000 15.9994 0 + 19481 WT1 6871 TIP3 H1 HT 0.417000 1.0080 0 + 19482 WT1 6871 TIP3 H2 HT 0.417000 1.0080 0 + 19483 WT1 6872 TIP3 OH2 OT -0.834000 15.9994 0 + 19484 WT1 6872 TIP3 H1 HT 0.417000 1.0080 0 + 19485 WT1 6872 TIP3 H2 HT 0.417000 1.0080 0 + 19486 WT1 6873 TIP3 OH2 OT -0.834000 15.9994 0 + 19487 WT1 6873 TIP3 H1 HT 0.417000 1.0080 0 + 19488 WT1 6873 TIP3 H2 HT 0.417000 1.0080 0 + 19489 WT1 6874 TIP3 OH2 OT -0.834000 15.9994 0 + 19490 WT1 6874 TIP3 H1 HT 0.417000 1.0080 0 + 19491 WT1 6874 TIP3 H2 HT 0.417000 1.0080 0 + 19492 WT1 6875 TIP3 OH2 OT -0.834000 15.9994 0 + 19493 WT1 6875 TIP3 H1 HT 0.417000 1.0080 0 + 19494 WT1 6875 TIP3 H2 HT 0.417000 1.0080 0 + 19495 WT1 6876 TIP3 OH2 OT -0.834000 15.9994 0 + 19496 WT1 6876 TIP3 H1 HT 0.417000 1.0080 0 + 19497 WT1 6876 TIP3 H2 HT 0.417000 1.0080 0 + 19498 WT1 6878 TIP3 OH2 OT -0.834000 15.9994 0 + 19499 WT1 6878 TIP3 H1 HT 0.417000 1.0080 0 + 19500 WT1 6878 TIP3 H2 HT 0.417000 1.0080 0 + 19501 WT1 6879 TIP3 OH2 OT -0.834000 15.9994 0 + 19502 WT1 6879 TIP3 H1 HT 0.417000 1.0080 0 + 19503 WT1 6879 TIP3 H2 HT 0.417000 1.0080 0 + 19504 WT1 6880 TIP3 OH2 OT -0.834000 15.9994 0 + 19505 WT1 6880 TIP3 H1 HT 0.417000 1.0080 0 + 19506 WT1 6880 TIP3 H2 HT 0.417000 1.0080 0 + 19507 WT1 6881 TIP3 OH2 OT -0.834000 15.9994 0 + 19508 WT1 6881 TIP3 H1 HT 0.417000 1.0080 0 + 19509 WT1 6881 TIP3 H2 HT 0.417000 1.0080 0 + 19510 WT1 6883 TIP3 OH2 OT -0.834000 15.9994 0 + 19511 WT1 6883 TIP3 H1 HT 0.417000 1.0080 0 + 19512 WT1 6883 TIP3 H2 HT 0.417000 1.0080 0 + 19513 WT1 6884 TIP3 OH2 OT -0.834000 15.9994 0 + 19514 WT1 6884 TIP3 H1 HT 0.417000 1.0080 0 + 19515 WT1 6884 TIP3 H2 HT 0.417000 1.0080 0 + 19516 WT1 6885 TIP3 OH2 OT -0.834000 15.9994 0 + 19517 WT1 6885 TIP3 H1 HT 0.417000 1.0080 0 + 19518 WT1 6885 TIP3 H2 HT 0.417000 1.0080 0 + 19519 WT1 6886 TIP3 OH2 OT -0.834000 15.9994 0 + 19520 WT1 6886 TIP3 H1 HT 0.417000 1.0080 0 + 19521 WT1 6886 TIP3 H2 HT 0.417000 1.0080 0 + 19522 WT1 6887 TIP3 OH2 OT -0.834000 15.9994 0 + 19523 WT1 6887 TIP3 H1 HT 0.417000 1.0080 0 + 19524 WT1 6887 TIP3 H2 HT 0.417000 1.0080 0 + 19525 WT1 6888 TIP3 OH2 OT -0.834000 15.9994 0 + 19526 WT1 6888 TIP3 H1 HT 0.417000 1.0080 0 + 19527 WT1 6888 TIP3 H2 HT 0.417000 1.0080 0 + 19528 WT1 6889 TIP3 OH2 OT -0.834000 15.9994 0 + 19529 WT1 6889 TIP3 H1 HT 0.417000 1.0080 0 + 19530 WT1 6889 TIP3 H2 HT 0.417000 1.0080 0 + 19531 WT1 6890 TIP3 OH2 OT -0.834000 15.9994 0 + 19532 WT1 6890 TIP3 H1 HT 0.417000 1.0080 0 + 19533 WT1 6890 TIP3 H2 HT 0.417000 1.0080 0 + 19534 WT1 6891 TIP3 OH2 OT -0.834000 15.9994 0 + 19535 WT1 6891 TIP3 H1 HT 0.417000 1.0080 0 + 19536 WT1 6891 TIP3 H2 HT 0.417000 1.0080 0 + 19537 WT1 6892 TIP3 OH2 OT -0.834000 15.9994 0 + 19538 WT1 6892 TIP3 H1 HT 0.417000 1.0080 0 + 19539 WT1 6892 TIP3 H2 HT 0.417000 1.0080 0 + 19540 WT1 6893 TIP3 OH2 OT -0.834000 15.9994 0 + 19541 WT1 6893 TIP3 H1 HT 0.417000 1.0080 0 + 19542 WT1 6893 TIP3 H2 HT 0.417000 1.0080 0 + 19543 WT1 6894 TIP3 OH2 OT -0.834000 15.9994 0 + 19544 WT1 6894 TIP3 H1 HT 0.417000 1.0080 0 + 19545 WT1 6894 TIP3 H2 HT 0.417000 1.0080 0 + 19546 WT1 6895 TIP3 OH2 OT -0.834000 15.9994 0 + 19547 WT1 6895 TIP3 H1 HT 0.417000 1.0080 0 + 19548 WT1 6895 TIP3 H2 HT 0.417000 1.0080 0 + 19549 WT1 6896 TIP3 OH2 OT -0.834000 15.9994 0 + 19550 WT1 6896 TIP3 H1 HT 0.417000 1.0080 0 + 19551 WT1 6896 TIP3 H2 HT 0.417000 1.0080 0 + 19552 WT1 6898 TIP3 OH2 OT -0.834000 15.9994 0 + 19553 WT1 6898 TIP3 H1 HT 0.417000 1.0080 0 + 19554 WT1 6898 TIP3 H2 HT 0.417000 1.0080 0 + 19555 WT1 6899 TIP3 OH2 OT -0.834000 15.9994 0 + 19556 WT1 6899 TIP3 H1 HT 0.417000 1.0080 0 + 19557 WT1 6899 TIP3 H2 HT 0.417000 1.0080 0 + 19558 WT1 6900 TIP3 OH2 OT -0.834000 15.9994 0 + 19559 WT1 6900 TIP3 H1 HT 0.417000 1.0080 0 + 19560 WT1 6900 TIP3 H2 HT 0.417000 1.0080 0 + 19561 WT1 6902 TIP3 OH2 OT -0.834000 15.9994 0 + 19562 WT1 6902 TIP3 H1 HT 0.417000 1.0080 0 + 19563 WT1 6902 TIP3 H2 HT 0.417000 1.0080 0 + 19564 WT1 6903 TIP3 OH2 OT -0.834000 15.9994 0 + 19565 WT1 6903 TIP3 H1 HT 0.417000 1.0080 0 + 19566 WT1 6903 TIP3 H2 HT 0.417000 1.0080 0 + 19567 WT1 6904 TIP3 OH2 OT -0.834000 15.9994 0 + 19568 WT1 6904 TIP3 H1 HT 0.417000 1.0080 0 + 19569 WT1 6904 TIP3 H2 HT 0.417000 1.0080 0 + 19570 WT1 6905 TIP3 OH2 OT -0.834000 15.9994 0 + 19571 WT1 6905 TIP3 H1 HT 0.417000 1.0080 0 + 19572 WT1 6905 TIP3 H2 HT 0.417000 1.0080 0 + 19573 WT1 6906 TIP3 OH2 OT -0.834000 15.9994 0 + 19574 WT1 6906 TIP3 H1 HT 0.417000 1.0080 0 + 19575 WT1 6906 TIP3 H2 HT 0.417000 1.0080 0 + 19576 WT1 6907 TIP3 OH2 OT -0.834000 15.9994 0 + 19577 WT1 6907 TIP3 H1 HT 0.417000 1.0080 0 + 19578 WT1 6907 TIP3 H2 HT 0.417000 1.0080 0 + 19579 WT1 6908 TIP3 OH2 OT -0.834000 15.9994 0 + 19580 WT1 6908 TIP3 H1 HT 0.417000 1.0080 0 + 19581 WT1 6908 TIP3 H2 HT 0.417000 1.0080 0 + 19582 WT1 6909 TIP3 OH2 OT -0.834000 15.9994 0 + 19583 WT1 6909 TIP3 H1 HT 0.417000 1.0080 0 + 19584 WT1 6909 TIP3 H2 HT 0.417000 1.0080 0 + 19585 WT1 6910 TIP3 OH2 OT -0.834000 15.9994 0 + 19586 WT1 6910 TIP3 H1 HT 0.417000 1.0080 0 + 19587 WT1 6910 TIP3 H2 HT 0.417000 1.0080 0 + 19588 WT1 6911 TIP3 OH2 OT -0.834000 15.9994 0 + 19589 WT1 6911 TIP3 H1 HT 0.417000 1.0080 0 + 19590 WT1 6911 TIP3 H2 HT 0.417000 1.0080 0 + 19591 WT1 6912 TIP3 OH2 OT -0.834000 15.9994 0 + 19592 WT1 6912 TIP3 H1 HT 0.417000 1.0080 0 + 19593 WT1 6912 TIP3 H2 HT 0.417000 1.0080 0 + 19594 WT1 6913 TIP3 OH2 OT -0.834000 15.9994 0 + 19595 WT1 6913 TIP3 H1 HT 0.417000 1.0080 0 + 19596 WT1 6913 TIP3 H2 HT 0.417000 1.0080 0 + 19597 WT1 6914 TIP3 OH2 OT -0.834000 15.9994 0 + 19598 WT1 6914 TIP3 H1 HT 0.417000 1.0080 0 + 19599 WT1 6914 TIP3 H2 HT 0.417000 1.0080 0 + 19600 WT1 6915 TIP3 OH2 OT -0.834000 15.9994 0 + 19601 WT1 6915 TIP3 H1 HT 0.417000 1.0080 0 + 19602 WT1 6915 TIP3 H2 HT 0.417000 1.0080 0 + 19603 WT1 6916 TIP3 OH2 OT -0.834000 15.9994 0 + 19604 WT1 6916 TIP3 H1 HT 0.417000 1.0080 0 + 19605 WT1 6916 TIP3 H2 HT 0.417000 1.0080 0 + 19606 WT1 6918 TIP3 OH2 OT -0.834000 15.9994 0 + 19607 WT1 6918 TIP3 H1 HT 0.417000 1.0080 0 + 19608 WT1 6918 TIP3 H2 HT 0.417000 1.0080 0 + 19609 WT1 6919 TIP3 OH2 OT -0.834000 15.9994 0 + 19610 WT1 6919 TIP3 H1 HT 0.417000 1.0080 0 + 19611 WT1 6919 TIP3 H2 HT 0.417000 1.0080 0 + 19612 WT1 6920 TIP3 OH2 OT -0.834000 15.9994 0 + 19613 WT1 6920 TIP3 H1 HT 0.417000 1.0080 0 + 19614 WT1 6920 TIP3 H2 HT 0.417000 1.0080 0 + 19615 WT1 6921 TIP3 OH2 OT -0.834000 15.9994 0 + 19616 WT1 6921 TIP3 H1 HT 0.417000 1.0080 0 + 19617 WT1 6921 TIP3 H2 HT 0.417000 1.0080 0 + 19618 WT1 6922 TIP3 OH2 OT -0.834000 15.9994 0 + 19619 WT1 6922 TIP3 H1 HT 0.417000 1.0080 0 + 19620 WT1 6922 TIP3 H2 HT 0.417000 1.0080 0 + 19621 WT1 6923 TIP3 OH2 OT -0.834000 15.9994 0 + 19622 WT1 6923 TIP3 H1 HT 0.417000 1.0080 0 + 19623 WT1 6923 TIP3 H2 HT 0.417000 1.0080 0 + 19624 WT1 6924 TIP3 OH2 OT -0.834000 15.9994 0 + 19625 WT1 6924 TIP3 H1 HT 0.417000 1.0080 0 + 19626 WT1 6924 TIP3 H2 HT 0.417000 1.0080 0 + 19627 WT1 6925 TIP3 OH2 OT -0.834000 15.9994 0 + 19628 WT1 6925 TIP3 H1 HT 0.417000 1.0080 0 + 19629 WT1 6925 TIP3 H2 HT 0.417000 1.0080 0 + 19630 WT1 6926 TIP3 OH2 OT -0.834000 15.9994 0 + 19631 WT1 6926 TIP3 H1 HT 0.417000 1.0080 0 + 19632 WT1 6926 TIP3 H2 HT 0.417000 1.0080 0 + 19633 WT1 6927 TIP3 OH2 OT -0.834000 15.9994 0 + 19634 WT1 6927 TIP3 H1 HT 0.417000 1.0080 0 + 19635 WT1 6927 TIP3 H2 HT 0.417000 1.0080 0 + 19636 WT1 6928 TIP3 OH2 OT -0.834000 15.9994 0 + 19637 WT1 6928 TIP3 H1 HT 0.417000 1.0080 0 + 19638 WT1 6928 TIP3 H2 HT 0.417000 1.0080 0 + 19639 WT1 6929 TIP3 OH2 OT -0.834000 15.9994 0 + 19640 WT1 6929 TIP3 H1 HT 0.417000 1.0080 0 + 19641 WT1 6929 TIP3 H2 HT 0.417000 1.0080 0 + 19642 WT1 6930 TIP3 OH2 OT -0.834000 15.9994 0 + 19643 WT1 6930 TIP3 H1 HT 0.417000 1.0080 0 + 19644 WT1 6930 TIP3 H2 HT 0.417000 1.0080 0 + 19645 WT1 6931 TIP3 OH2 OT -0.834000 15.9994 0 + 19646 WT1 6931 TIP3 H1 HT 0.417000 1.0080 0 + 19647 WT1 6931 TIP3 H2 HT 0.417000 1.0080 0 + 19648 WT1 6932 TIP3 OH2 OT -0.834000 15.9994 0 + 19649 WT1 6932 TIP3 H1 HT 0.417000 1.0080 0 + 19650 WT1 6932 TIP3 H2 HT 0.417000 1.0080 0 + 19651 WT1 6933 TIP3 OH2 OT -0.834000 15.9994 0 + 19652 WT1 6933 TIP3 H1 HT 0.417000 1.0080 0 + 19653 WT1 6933 TIP3 H2 HT 0.417000 1.0080 0 + 19654 WT1 6934 TIP3 OH2 OT -0.834000 15.9994 0 + 19655 WT1 6934 TIP3 H1 HT 0.417000 1.0080 0 + 19656 WT1 6934 TIP3 H2 HT 0.417000 1.0080 0 + 19657 WT1 6935 TIP3 OH2 OT -0.834000 15.9994 0 + 19658 WT1 6935 TIP3 H1 HT 0.417000 1.0080 0 + 19659 WT1 6935 TIP3 H2 HT 0.417000 1.0080 0 + 19660 WT1 6936 TIP3 OH2 OT -0.834000 15.9994 0 + 19661 WT1 6936 TIP3 H1 HT 0.417000 1.0080 0 + 19662 WT1 6936 TIP3 H2 HT 0.417000 1.0080 0 + 19663 WT1 6937 TIP3 OH2 OT -0.834000 15.9994 0 + 19664 WT1 6937 TIP3 H1 HT 0.417000 1.0080 0 + 19665 WT1 6937 TIP3 H2 HT 0.417000 1.0080 0 + 19666 WT1 6938 TIP3 OH2 OT -0.834000 15.9994 0 + 19667 WT1 6938 TIP3 H1 HT 0.417000 1.0080 0 + 19668 WT1 6938 TIP3 H2 HT 0.417000 1.0080 0 + 19669 WT1 6939 TIP3 OH2 OT -0.834000 15.9994 0 + 19670 WT1 6939 TIP3 H1 HT 0.417000 1.0080 0 + 19671 WT1 6939 TIP3 H2 HT 0.417000 1.0080 0 + 19672 WT1 6940 TIP3 OH2 OT -0.834000 15.9994 0 + 19673 WT1 6940 TIP3 H1 HT 0.417000 1.0080 0 + 19674 WT1 6940 TIP3 H2 HT 0.417000 1.0080 0 + 19675 WT1 6941 TIP3 OH2 OT -0.834000 15.9994 0 + 19676 WT1 6941 TIP3 H1 HT 0.417000 1.0080 0 + 19677 WT1 6941 TIP3 H2 HT 0.417000 1.0080 0 + 19678 WT1 6942 TIP3 OH2 OT -0.834000 15.9994 0 + 19679 WT1 6942 TIP3 H1 HT 0.417000 1.0080 0 + 19680 WT1 6942 TIP3 H2 HT 0.417000 1.0080 0 + 19681 WT1 6943 TIP3 OH2 OT -0.834000 15.9994 0 + 19682 WT1 6943 TIP3 H1 HT 0.417000 1.0080 0 + 19683 WT1 6943 TIP3 H2 HT 0.417000 1.0080 0 + 19684 WT1 6944 TIP3 OH2 OT -0.834000 15.9994 0 + 19685 WT1 6944 TIP3 H1 HT 0.417000 1.0080 0 + 19686 WT1 6944 TIP3 H2 HT 0.417000 1.0080 0 + 19687 WT1 6945 TIP3 OH2 OT -0.834000 15.9994 0 + 19688 WT1 6945 TIP3 H1 HT 0.417000 1.0080 0 + 19689 WT1 6945 TIP3 H2 HT 0.417000 1.0080 0 + 19690 WT1 6946 TIP3 OH2 OT -0.834000 15.9994 0 + 19691 WT1 6946 TIP3 H1 HT 0.417000 1.0080 0 + 19692 WT1 6946 TIP3 H2 HT 0.417000 1.0080 0 + 19693 WT1 6947 TIP3 OH2 OT -0.834000 15.9994 0 + 19694 WT1 6947 TIP3 H1 HT 0.417000 1.0080 0 + 19695 WT1 6947 TIP3 H2 HT 0.417000 1.0080 0 + 19696 WT1 6948 TIP3 OH2 OT -0.834000 15.9994 0 + 19697 WT1 6948 TIP3 H1 HT 0.417000 1.0080 0 + 19698 WT1 6948 TIP3 H2 HT 0.417000 1.0080 0 + 19699 WT1 6949 TIP3 OH2 OT -0.834000 15.9994 0 + 19700 WT1 6949 TIP3 H1 HT 0.417000 1.0080 0 + 19701 WT1 6949 TIP3 H2 HT 0.417000 1.0080 0 + 19702 WT1 6950 TIP3 OH2 OT -0.834000 15.9994 0 + 19703 WT1 6950 TIP3 H1 HT 0.417000 1.0080 0 + 19704 WT1 6950 TIP3 H2 HT 0.417000 1.0080 0 + 19705 WT1 6951 TIP3 OH2 OT -0.834000 15.9994 0 + 19706 WT1 6951 TIP3 H1 HT 0.417000 1.0080 0 + 19707 WT1 6951 TIP3 H2 HT 0.417000 1.0080 0 + 19708 WT1 6952 TIP3 OH2 OT -0.834000 15.9994 0 + 19709 WT1 6952 TIP3 H1 HT 0.417000 1.0080 0 + 19710 WT1 6952 TIP3 H2 HT 0.417000 1.0080 0 + 19711 WT1 6953 TIP3 OH2 OT -0.834000 15.9994 0 + 19712 WT1 6953 TIP3 H1 HT 0.417000 1.0080 0 + 19713 WT1 6953 TIP3 H2 HT 0.417000 1.0080 0 + 19714 WT1 6954 TIP3 OH2 OT -0.834000 15.9994 0 + 19715 WT1 6954 TIP3 H1 HT 0.417000 1.0080 0 + 19716 WT1 6954 TIP3 H2 HT 0.417000 1.0080 0 + 19717 WT1 6955 TIP3 OH2 OT -0.834000 15.9994 0 + 19718 WT1 6955 TIP3 H1 HT 0.417000 1.0080 0 + 19719 WT1 6955 TIP3 H2 HT 0.417000 1.0080 0 + 19720 WT1 6956 TIP3 OH2 OT -0.834000 15.9994 0 + 19721 WT1 6956 TIP3 H1 HT 0.417000 1.0080 0 + 19722 WT1 6956 TIP3 H2 HT 0.417000 1.0080 0 + 19723 WT1 6957 TIP3 OH2 OT -0.834000 15.9994 0 + 19724 WT1 6957 TIP3 H1 HT 0.417000 1.0080 0 + 19725 WT1 6957 TIP3 H2 HT 0.417000 1.0080 0 + 19726 WT1 6958 TIP3 OH2 OT -0.834000 15.9994 0 + 19727 WT1 6958 TIP3 H1 HT 0.417000 1.0080 0 + 19728 WT1 6958 TIP3 H2 HT 0.417000 1.0080 0 + 19729 WT1 6959 TIP3 OH2 OT -0.834000 15.9994 0 + 19730 WT1 6959 TIP3 H1 HT 0.417000 1.0080 0 + 19731 WT1 6959 TIP3 H2 HT 0.417000 1.0080 0 + 19732 WT1 6960 TIP3 OH2 OT -0.834000 15.9994 0 + 19733 WT1 6960 TIP3 H1 HT 0.417000 1.0080 0 + 19734 WT1 6960 TIP3 H2 HT 0.417000 1.0080 0 + 19735 WT1 6963 TIP3 OH2 OT -0.834000 15.9994 0 + 19736 WT1 6963 TIP3 H1 HT 0.417000 1.0080 0 + 19737 WT1 6963 TIP3 H2 HT 0.417000 1.0080 0 + 19738 WT1 6964 TIP3 OH2 OT -0.834000 15.9994 0 + 19739 WT1 6964 TIP3 H1 HT 0.417000 1.0080 0 + 19740 WT1 6964 TIP3 H2 HT 0.417000 1.0080 0 + 19741 WT1 6965 TIP3 OH2 OT -0.834000 15.9994 0 + 19742 WT1 6965 TIP3 H1 HT 0.417000 1.0080 0 + 19743 WT1 6965 TIP3 H2 HT 0.417000 1.0080 0 + 19744 WT1 6966 TIP3 OH2 OT -0.834000 15.9994 0 + 19745 WT1 6966 TIP3 H1 HT 0.417000 1.0080 0 + 19746 WT1 6966 TIP3 H2 HT 0.417000 1.0080 0 + 19747 WT1 6967 TIP3 OH2 OT -0.834000 15.9994 0 + 19748 WT1 6967 TIP3 H1 HT 0.417000 1.0080 0 + 19749 WT1 6967 TIP3 H2 HT 0.417000 1.0080 0 + 19750 WT1 6970 TIP3 OH2 OT -0.834000 15.9994 0 + 19751 WT1 6970 TIP3 H1 HT 0.417000 1.0080 0 + 19752 WT1 6970 TIP3 H2 HT 0.417000 1.0080 0 + 19753 WT1 6971 TIP3 OH2 OT -0.834000 15.9994 0 + 19754 WT1 6971 TIP3 H1 HT 0.417000 1.0080 0 + 19755 WT1 6971 TIP3 H2 HT 0.417000 1.0080 0 + 19756 WT1 6972 TIP3 OH2 OT -0.834000 15.9994 0 + 19757 WT1 6972 TIP3 H1 HT 0.417000 1.0080 0 + 19758 WT1 6972 TIP3 H2 HT 0.417000 1.0080 0 + 19759 WT1 6973 TIP3 OH2 OT -0.834000 15.9994 0 + 19760 WT1 6973 TIP3 H1 HT 0.417000 1.0080 0 + 19761 WT1 6973 TIP3 H2 HT 0.417000 1.0080 0 + 19762 WT1 6974 TIP3 OH2 OT -0.834000 15.9994 0 + 19763 WT1 6974 TIP3 H1 HT 0.417000 1.0080 0 + 19764 WT1 6974 TIP3 H2 HT 0.417000 1.0080 0 + 19765 WT1 6975 TIP3 OH2 OT -0.834000 15.9994 0 + 19766 WT1 6975 TIP3 H1 HT 0.417000 1.0080 0 + 19767 WT1 6975 TIP3 H2 HT 0.417000 1.0080 0 + 19768 WT1 6976 TIP3 OH2 OT -0.834000 15.9994 0 + 19769 WT1 6976 TIP3 H1 HT 0.417000 1.0080 0 + 19770 WT1 6976 TIP3 H2 HT 0.417000 1.0080 0 + 19771 WT1 6977 TIP3 OH2 OT -0.834000 15.9994 0 + 19772 WT1 6977 TIP3 H1 HT 0.417000 1.0080 0 + 19773 WT1 6977 TIP3 H2 HT 0.417000 1.0080 0 + 19774 WT1 6978 TIP3 OH2 OT -0.834000 15.9994 0 + 19775 WT1 6978 TIP3 H1 HT 0.417000 1.0080 0 + 19776 WT1 6978 TIP3 H2 HT 0.417000 1.0080 0 + 19777 WT1 6980 TIP3 OH2 OT -0.834000 15.9994 0 + 19778 WT1 6980 TIP3 H1 HT 0.417000 1.0080 0 + 19779 WT1 6980 TIP3 H2 HT 0.417000 1.0080 0 + 19780 WT1 6981 TIP3 OH2 OT -0.834000 15.9994 0 + 19781 WT1 6981 TIP3 H1 HT 0.417000 1.0080 0 + 19782 WT1 6981 TIP3 H2 HT 0.417000 1.0080 0 + 19783 WT1 6982 TIP3 OH2 OT -0.834000 15.9994 0 + 19784 WT1 6982 TIP3 H1 HT 0.417000 1.0080 0 + 19785 WT1 6982 TIP3 H2 HT 0.417000 1.0080 0 + 19786 WT1 6983 TIP3 OH2 OT -0.834000 15.9994 0 + 19787 WT1 6983 TIP3 H1 HT 0.417000 1.0080 0 + 19788 WT1 6983 TIP3 H2 HT 0.417000 1.0080 0 + 19789 WT1 6984 TIP3 OH2 OT -0.834000 15.9994 0 + 19790 WT1 6984 TIP3 H1 HT 0.417000 1.0080 0 + 19791 WT1 6984 TIP3 H2 HT 0.417000 1.0080 0 + 19792 WT1 6985 TIP3 OH2 OT -0.834000 15.9994 0 + 19793 WT1 6985 TIP3 H1 HT 0.417000 1.0080 0 + 19794 WT1 6985 TIP3 H2 HT 0.417000 1.0080 0 + 19795 WT1 6986 TIP3 OH2 OT -0.834000 15.9994 0 + 19796 WT1 6986 TIP3 H1 HT 0.417000 1.0080 0 + 19797 WT1 6986 TIP3 H2 HT 0.417000 1.0080 0 + 19798 WT1 6987 TIP3 OH2 OT -0.834000 15.9994 0 + 19799 WT1 6987 TIP3 H1 HT 0.417000 1.0080 0 + 19800 WT1 6987 TIP3 H2 HT 0.417000 1.0080 0 + 19801 WT1 6988 TIP3 OH2 OT -0.834000 15.9994 0 + 19802 WT1 6988 TIP3 H1 HT 0.417000 1.0080 0 + 19803 WT1 6988 TIP3 H2 HT 0.417000 1.0080 0 + 19804 WT1 6989 TIP3 OH2 OT -0.834000 15.9994 0 + 19805 WT1 6989 TIP3 H1 HT 0.417000 1.0080 0 + 19806 WT1 6989 TIP3 H2 HT 0.417000 1.0080 0 + 19807 WT1 6990 TIP3 OH2 OT -0.834000 15.9994 0 + 19808 WT1 6990 TIP3 H1 HT 0.417000 1.0080 0 + 19809 WT1 6990 TIP3 H2 HT 0.417000 1.0080 0 + 19810 WT1 6991 TIP3 OH2 OT -0.834000 15.9994 0 + 19811 WT1 6991 TIP3 H1 HT 0.417000 1.0080 0 + 19812 WT1 6991 TIP3 H2 HT 0.417000 1.0080 0 + 19813 WT1 6992 TIP3 OH2 OT -0.834000 15.9994 0 + 19814 WT1 6992 TIP3 H1 HT 0.417000 1.0080 0 + 19815 WT1 6992 TIP3 H2 HT 0.417000 1.0080 0 + 19816 WT1 6993 TIP3 OH2 OT -0.834000 15.9994 0 + 19817 WT1 6993 TIP3 H1 HT 0.417000 1.0080 0 + 19818 WT1 6993 TIP3 H2 HT 0.417000 1.0080 0 + 19819 WT1 6994 TIP3 OH2 OT -0.834000 15.9994 0 + 19820 WT1 6994 TIP3 H1 HT 0.417000 1.0080 0 + 19821 WT1 6994 TIP3 H2 HT 0.417000 1.0080 0 + 19822 WT1 6995 TIP3 OH2 OT -0.834000 15.9994 0 + 19823 WT1 6995 TIP3 H1 HT 0.417000 1.0080 0 + 19824 WT1 6995 TIP3 H2 HT 0.417000 1.0080 0 + 19825 WT1 6996 TIP3 OH2 OT -0.834000 15.9994 0 + 19826 WT1 6996 TIP3 H1 HT 0.417000 1.0080 0 + 19827 WT1 6996 TIP3 H2 HT 0.417000 1.0080 0 + 19828 WT1 6997 TIP3 OH2 OT -0.834000 15.9994 0 + 19829 WT1 6997 TIP3 H1 HT 0.417000 1.0080 0 + 19830 WT1 6997 TIP3 H2 HT 0.417000 1.0080 0 + 19831 WT1 6998 TIP3 OH2 OT -0.834000 15.9994 0 + 19832 WT1 6998 TIP3 H1 HT 0.417000 1.0080 0 + 19833 WT1 6998 TIP3 H2 HT 0.417000 1.0080 0 + 19834 WT1 6999 TIP3 OH2 OT -0.834000 15.9994 0 + 19835 WT1 6999 TIP3 H1 HT 0.417000 1.0080 0 + 19836 WT1 6999 TIP3 H2 HT 0.417000 1.0080 0 + 19837 WT1 7000 TIP3 OH2 OT -0.834000 15.9994 0 + 19838 WT1 7000 TIP3 H1 HT 0.417000 1.0080 0 + 19839 WT1 7000 TIP3 H2 HT 0.417000 1.0080 0 + 19840 WT1 7001 TIP3 OH2 OT -0.834000 15.9994 0 + 19841 WT1 7001 TIP3 H1 HT 0.417000 1.0080 0 + 19842 WT1 7001 TIP3 H2 HT 0.417000 1.0080 0 + 19843 WT1 7002 TIP3 OH2 OT -0.834000 15.9994 0 + 19844 WT1 7002 TIP3 H1 HT 0.417000 1.0080 0 + 19845 WT1 7002 TIP3 H2 HT 0.417000 1.0080 0 + 19846 WT1 7003 TIP3 OH2 OT -0.834000 15.9994 0 + 19847 WT1 7003 TIP3 H1 HT 0.417000 1.0080 0 + 19848 WT1 7003 TIP3 H2 HT 0.417000 1.0080 0 + 19849 WT1 7004 TIP3 OH2 OT -0.834000 15.9994 0 + 19850 WT1 7004 TIP3 H1 HT 0.417000 1.0080 0 + 19851 WT1 7004 TIP3 H2 HT 0.417000 1.0080 0 + 19852 WT1 7005 TIP3 OH2 OT -0.834000 15.9994 0 + 19853 WT1 7005 TIP3 H1 HT 0.417000 1.0080 0 + 19854 WT1 7005 TIP3 H2 HT 0.417000 1.0080 0 + 19855 WT1 7006 TIP3 OH2 OT -0.834000 15.9994 0 + 19856 WT1 7006 TIP3 H1 HT 0.417000 1.0080 0 + 19857 WT1 7006 TIP3 H2 HT 0.417000 1.0080 0 + 19858 WT1 7007 TIP3 OH2 OT -0.834000 15.9994 0 + 19859 WT1 7007 TIP3 H1 HT 0.417000 1.0080 0 + 19860 WT1 7007 TIP3 H2 HT 0.417000 1.0080 0 + 19861 WT1 7008 TIP3 OH2 OT -0.834000 15.9994 0 + 19862 WT1 7008 TIP3 H1 HT 0.417000 1.0080 0 + 19863 WT1 7008 TIP3 H2 HT 0.417000 1.0080 0 + 19864 WT1 7009 TIP3 OH2 OT -0.834000 15.9994 0 + 19865 WT1 7009 TIP3 H1 HT 0.417000 1.0080 0 + 19866 WT1 7009 TIP3 H2 HT 0.417000 1.0080 0 + 19867 WT1 7010 TIP3 OH2 OT -0.834000 15.9994 0 + 19868 WT1 7010 TIP3 H1 HT 0.417000 1.0080 0 + 19869 WT1 7010 TIP3 H2 HT 0.417000 1.0080 0 + 19870 WT1 7011 TIP3 OH2 OT -0.834000 15.9994 0 + 19871 WT1 7011 TIP3 H1 HT 0.417000 1.0080 0 + 19872 WT1 7011 TIP3 H2 HT 0.417000 1.0080 0 + 19873 WT1 7012 TIP3 OH2 OT -0.834000 15.9994 0 + 19874 WT1 7012 TIP3 H1 HT 0.417000 1.0080 0 + 19875 WT1 7012 TIP3 H2 HT 0.417000 1.0080 0 + 19876 WT1 7013 TIP3 OH2 OT -0.834000 15.9994 0 + 19877 WT1 7013 TIP3 H1 HT 0.417000 1.0080 0 + 19878 WT1 7013 TIP3 H2 HT 0.417000 1.0080 0 + 19879 WT1 7014 TIP3 OH2 OT -0.834000 15.9994 0 + 19880 WT1 7014 TIP3 H1 HT 0.417000 1.0080 0 + 19881 WT1 7014 TIP3 H2 HT 0.417000 1.0080 0 + 19882 WT1 7015 TIP3 OH2 OT -0.834000 15.9994 0 + 19883 WT1 7015 TIP3 H1 HT 0.417000 1.0080 0 + 19884 WT1 7015 TIP3 H2 HT 0.417000 1.0080 0 + 19885 WT1 7016 TIP3 OH2 OT -0.834000 15.9994 0 + 19886 WT1 7016 TIP3 H1 HT 0.417000 1.0080 0 + 19887 WT1 7016 TIP3 H2 HT 0.417000 1.0080 0 + 19888 WT1 7017 TIP3 OH2 OT -0.834000 15.9994 0 + 19889 WT1 7017 TIP3 H1 HT 0.417000 1.0080 0 + 19890 WT1 7017 TIP3 H2 HT 0.417000 1.0080 0 + 19891 WT1 7018 TIP3 OH2 OT -0.834000 15.9994 0 + 19892 WT1 7018 TIP3 H1 HT 0.417000 1.0080 0 + 19893 WT1 7018 TIP3 H2 HT 0.417000 1.0080 0 + 19894 WT1 7019 TIP3 OH2 OT -0.834000 15.9994 0 + 19895 WT1 7019 TIP3 H1 HT 0.417000 1.0080 0 + 19896 WT1 7019 TIP3 H2 HT 0.417000 1.0080 0 + 19897 WT1 7020 TIP3 OH2 OT -0.834000 15.9994 0 + 19898 WT1 7020 TIP3 H1 HT 0.417000 1.0080 0 + 19899 WT1 7020 TIP3 H2 HT 0.417000 1.0080 0 + 19900 WT1 7021 TIP3 OH2 OT -0.834000 15.9994 0 + 19901 WT1 7021 TIP3 H1 HT 0.417000 1.0080 0 + 19902 WT1 7021 TIP3 H2 HT 0.417000 1.0080 0 + 19903 WT1 7022 TIP3 OH2 OT -0.834000 15.9994 0 + 19904 WT1 7022 TIP3 H1 HT 0.417000 1.0080 0 + 19905 WT1 7022 TIP3 H2 HT 0.417000 1.0080 0 + 19906 WT1 7023 TIP3 OH2 OT -0.834000 15.9994 0 + 19907 WT1 7023 TIP3 H1 HT 0.417000 1.0080 0 + 19908 WT1 7023 TIP3 H2 HT 0.417000 1.0080 0 + 19909 WT1 7024 TIP3 OH2 OT -0.834000 15.9994 0 + 19910 WT1 7024 TIP3 H1 HT 0.417000 1.0080 0 + 19911 WT1 7024 TIP3 H2 HT 0.417000 1.0080 0 + 19912 WT1 7025 TIP3 OH2 OT -0.834000 15.9994 0 + 19913 WT1 7025 TIP3 H1 HT 0.417000 1.0080 0 + 19914 WT1 7025 TIP3 H2 HT 0.417000 1.0080 0 + 19915 WT1 7026 TIP3 OH2 OT -0.834000 15.9994 0 + 19916 WT1 7026 TIP3 H1 HT 0.417000 1.0080 0 + 19917 WT1 7026 TIP3 H2 HT 0.417000 1.0080 0 + 19918 WT1 7027 TIP3 OH2 OT -0.834000 15.9994 0 + 19919 WT1 7027 TIP3 H1 HT 0.417000 1.0080 0 + 19920 WT1 7027 TIP3 H2 HT 0.417000 1.0080 0 + 19921 WT1 7028 TIP3 OH2 OT -0.834000 15.9994 0 + 19922 WT1 7028 TIP3 H1 HT 0.417000 1.0080 0 + 19923 WT1 7028 TIP3 H2 HT 0.417000 1.0080 0 + 19924 WT1 7029 TIP3 OH2 OT -0.834000 15.9994 0 + 19925 WT1 7029 TIP3 H1 HT 0.417000 1.0080 0 + 19926 WT1 7029 TIP3 H2 HT 0.417000 1.0080 0 + 19927 WT1 7030 TIP3 OH2 OT -0.834000 15.9994 0 + 19928 WT1 7030 TIP3 H1 HT 0.417000 1.0080 0 + 19929 WT1 7030 TIP3 H2 HT 0.417000 1.0080 0 + 19930 WT1 7031 TIP3 OH2 OT -0.834000 15.9994 0 + 19931 WT1 7031 TIP3 H1 HT 0.417000 1.0080 0 + 19932 WT1 7031 TIP3 H2 HT 0.417000 1.0080 0 + 19933 WT1 7032 TIP3 OH2 OT -0.834000 15.9994 0 + 19934 WT1 7032 TIP3 H1 HT 0.417000 1.0080 0 + 19935 WT1 7032 TIP3 H2 HT 0.417000 1.0080 0 + 19936 WT1 7033 TIP3 OH2 OT -0.834000 15.9994 0 + 19937 WT1 7033 TIP3 H1 HT 0.417000 1.0080 0 + 19938 WT1 7033 TIP3 H2 HT 0.417000 1.0080 0 + 19939 WT1 7034 TIP3 OH2 OT -0.834000 15.9994 0 + 19940 WT1 7034 TIP3 H1 HT 0.417000 1.0080 0 + 19941 WT1 7034 TIP3 H2 HT 0.417000 1.0080 0 + 19942 WT1 7036 TIP3 OH2 OT -0.834000 15.9994 0 + 19943 WT1 7036 TIP3 H1 HT 0.417000 1.0080 0 + 19944 WT1 7036 TIP3 H2 HT 0.417000 1.0080 0 + 19945 WT1 7037 TIP3 OH2 OT -0.834000 15.9994 0 + 19946 WT1 7037 TIP3 H1 HT 0.417000 1.0080 0 + 19947 WT1 7037 TIP3 H2 HT 0.417000 1.0080 0 + 19948 WT1 7038 TIP3 OH2 OT -0.834000 15.9994 0 + 19949 WT1 7038 TIP3 H1 HT 0.417000 1.0080 0 + 19950 WT1 7038 TIP3 H2 HT 0.417000 1.0080 0 + 19951 WT1 7039 TIP3 OH2 OT -0.834000 15.9994 0 + 19952 WT1 7039 TIP3 H1 HT 0.417000 1.0080 0 + 19953 WT1 7039 TIP3 H2 HT 0.417000 1.0080 0 + 19954 WT1 7040 TIP3 OH2 OT -0.834000 15.9994 0 + 19955 WT1 7040 TIP3 H1 HT 0.417000 1.0080 0 + 19956 WT1 7040 TIP3 H2 HT 0.417000 1.0080 0 + 19957 WT1 7041 TIP3 OH2 OT -0.834000 15.9994 0 + 19958 WT1 7041 TIP3 H1 HT 0.417000 1.0080 0 + 19959 WT1 7041 TIP3 H2 HT 0.417000 1.0080 0 + 19960 WT1 7042 TIP3 OH2 OT -0.834000 15.9994 0 + 19961 WT1 7042 TIP3 H1 HT 0.417000 1.0080 0 + 19962 WT1 7042 TIP3 H2 HT 0.417000 1.0080 0 + 19963 WT1 7043 TIP3 OH2 OT -0.834000 15.9994 0 + 19964 WT1 7043 TIP3 H1 HT 0.417000 1.0080 0 + 19965 WT1 7043 TIP3 H2 HT 0.417000 1.0080 0 + 19966 WT1 7044 TIP3 OH2 OT -0.834000 15.9994 0 + 19967 WT1 7044 TIP3 H1 HT 0.417000 1.0080 0 + 19968 WT1 7044 TIP3 H2 HT 0.417000 1.0080 0 + 19969 WT1 7045 TIP3 OH2 OT -0.834000 15.9994 0 + 19970 WT1 7045 TIP3 H1 HT 0.417000 1.0080 0 + 19971 WT1 7045 TIP3 H2 HT 0.417000 1.0080 0 + 19972 WT1 7046 TIP3 OH2 OT -0.834000 15.9994 0 + 19973 WT1 7046 TIP3 H1 HT 0.417000 1.0080 0 + 19974 WT1 7046 TIP3 H2 HT 0.417000 1.0080 0 + 19975 WT1 7047 TIP3 OH2 OT -0.834000 15.9994 0 + 19976 WT1 7047 TIP3 H1 HT 0.417000 1.0080 0 + 19977 WT1 7047 TIP3 H2 HT 0.417000 1.0080 0 + 19978 WT1 7048 TIP3 OH2 OT -0.834000 15.9994 0 + 19979 WT1 7048 TIP3 H1 HT 0.417000 1.0080 0 + 19980 WT1 7048 TIP3 H2 HT 0.417000 1.0080 0 + 19981 WT1 7049 TIP3 OH2 OT -0.834000 15.9994 0 + 19982 WT1 7049 TIP3 H1 HT 0.417000 1.0080 0 + 19983 WT1 7049 TIP3 H2 HT 0.417000 1.0080 0 + 19984 WT1 7050 TIP3 OH2 OT -0.834000 15.9994 0 + 19985 WT1 7050 TIP3 H1 HT 0.417000 1.0080 0 + 19986 WT1 7050 TIP3 H2 HT 0.417000 1.0080 0 + 19987 WT1 7051 TIP3 OH2 OT -0.834000 15.9994 0 + 19988 WT1 7051 TIP3 H1 HT 0.417000 1.0080 0 + 19989 WT1 7051 TIP3 H2 HT 0.417000 1.0080 0 + 19990 WT1 7052 TIP3 OH2 OT -0.834000 15.9994 0 + 19991 WT1 7052 TIP3 H1 HT 0.417000 1.0080 0 + 19992 WT1 7052 TIP3 H2 HT 0.417000 1.0080 0 + 19993 WT1 7053 TIP3 OH2 OT -0.834000 15.9994 0 + 19994 WT1 7053 TIP3 H1 HT 0.417000 1.0080 0 + 19995 WT1 7053 TIP3 H2 HT 0.417000 1.0080 0 + 19996 WT1 7054 TIP3 OH2 OT -0.834000 15.9994 0 + 19997 WT1 7054 TIP3 H1 HT 0.417000 1.0080 0 + 19998 WT1 7054 TIP3 H2 HT 0.417000 1.0080 0 + 19999 WT1 7055 TIP3 OH2 OT -0.834000 15.9994 0 + 20000 WT1 7055 TIP3 H1 HT 0.417000 1.0080 0 + 20001 WT1 7055 TIP3 H2 HT 0.417000 1.0080 0 + 20002 WT1 7056 TIP3 OH2 OT -0.834000 15.9994 0 + 20003 WT1 7056 TIP3 H1 HT 0.417000 1.0080 0 + 20004 WT1 7056 TIP3 H2 HT 0.417000 1.0080 0 + 20005 WT1 7057 TIP3 OH2 OT -0.834000 15.9994 0 + 20006 WT1 7057 TIP3 H1 HT 0.417000 1.0080 0 + 20007 WT1 7057 TIP3 H2 HT 0.417000 1.0080 0 + 20008 WT1 7058 TIP3 OH2 OT -0.834000 15.9994 0 + 20009 WT1 7058 TIP3 H1 HT 0.417000 1.0080 0 + 20010 WT1 7058 TIP3 H2 HT 0.417000 1.0080 0 + 20011 WT1 7059 TIP3 OH2 OT -0.834000 15.9994 0 + 20012 WT1 7059 TIP3 H1 HT 0.417000 1.0080 0 + 20013 WT1 7059 TIP3 H2 HT 0.417000 1.0080 0 + 20014 WT1 7060 TIP3 OH2 OT -0.834000 15.9994 0 + 20015 WT1 7060 TIP3 H1 HT 0.417000 1.0080 0 + 20016 WT1 7060 TIP3 H2 HT 0.417000 1.0080 0 + 20017 WT1 7061 TIP3 OH2 OT -0.834000 15.9994 0 + 20018 WT1 7061 TIP3 H1 HT 0.417000 1.0080 0 + 20019 WT1 7061 TIP3 H2 HT 0.417000 1.0080 0 + 20020 WT1 7062 TIP3 OH2 OT -0.834000 15.9994 0 + 20021 WT1 7062 TIP3 H1 HT 0.417000 1.0080 0 + 20022 WT1 7062 TIP3 H2 HT 0.417000 1.0080 0 + 20023 WT1 7064 TIP3 OH2 OT -0.834000 15.9994 0 + 20024 WT1 7064 TIP3 H1 HT 0.417000 1.0080 0 + 20025 WT1 7064 TIP3 H2 HT 0.417000 1.0080 0 + 20026 WT1 7065 TIP3 OH2 OT -0.834000 15.9994 0 + 20027 WT1 7065 TIP3 H1 HT 0.417000 1.0080 0 + 20028 WT1 7065 TIP3 H2 HT 0.417000 1.0080 0 + 20029 WT1 7066 TIP3 OH2 OT -0.834000 15.9994 0 + 20030 WT1 7066 TIP3 H1 HT 0.417000 1.0080 0 + 20031 WT1 7066 TIP3 H2 HT 0.417000 1.0080 0 + 20032 WT1 7067 TIP3 OH2 OT -0.834000 15.9994 0 + 20033 WT1 7067 TIP3 H1 HT 0.417000 1.0080 0 + 20034 WT1 7067 TIP3 H2 HT 0.417000 1.0080 0 + 20035 WT1 7068 TIP3 OH2 OT -0.834000 15.9994 0 + 20036 WT1 7068 TIP3 H1 HT 0.417000 1.0080 0 + 20037 WT1 7068 TIP3 H2 HT 0.417000 1.0080 0 + 20038 WT1 7069 TIP3 OH2 OT -0.834000 15.9994 0 + 20039 WT1 7069 TIP3 H1 HT 0.417000 1.0080 0 + 20040 WT1 7069 TIP3 H2 HT 0.417000 1.0080 0 + 20041 WT1 7070 TIP3 OH2 OT -0.834000 15.9994 0 + 20042 WT1 7070 TIP3 H1 HT 0.417000 1.0080 0 + 20043 WT1 7070 TIP3 H2 HT 0.417000 1.0080 0 + 20044 WT1 7071 TIP3 OH2 OT -0.834000 15.9994 0 + 20045 WT1 7071 TIP3 H1 HT 0.417000 1.0080 0 + 20046 WT1 7071 TIP3 H2 HT 0.417000 1.0080 0 + 20047 WT1 7073 TIP3 OH2 OT -0.834000 15.9994 0 + 20048 WT1 7073 TIP3 H1 HT 0.417000 1.0080 0 + 20049 WT1 7073 TIP3 H2 HT 0.417000 1.0080 0 + 20050 WT1 7074 TIP3 OH2 OT -0.834000 15.9994 0 + 20051 WT1 7074 TIP3 H1 HT 0.417000 1.0080 0 + 20052 WT1 7074 TIP3 H2 HT 0.417000 1.0080 0 + 20053 WT1 7075 TIP3 OH2 OT -0.834000 15.9994 0 + 20054 WT1 7075 TIP3 H1 HT 0.417000 1.0080 0 + 20055 WT1 7075 TIP3 H2 HT 0.417000 1.0080 0 + 20056 WT1 7076 TIP3 OH2 OT -0.834000 15.9994 0 + 20057 WT1 7076 TIP3 H1 HT 0.417000 1.0080 0 + 20058 WT1 7076 TIP3 H2 HT 0.417000 1.0080 0 + 20059 WT1 7078 TIP3 OH2 OT -0.834000 15.9994 0 + 20060 WT1 7078 TIP3 H1 HT 0.417000 1.0080 0 + 20061 WT1 7078 TIP3 H2 HT 0.417000 1.0080 0 + 20062 WT1 7079 TIP3 OH2 OT -0.834000 15.9994 0 + 20063 WT1 7079 TIP3 H1 HT 0.417000 1.0080 0 + 20064 WT1 7079 TIP3 H2 HT 0.417000 1.0080 0 + 20065 WT1 7080 TIP3 OH2 OT -0.834000 15.9994 0 + 20066 WT1 7080 TIP3 H1 HT 0.417000 1.0080 0 + 20067 WT1 7080 TIP3 H2 HT 0.417000 1.0080 0 + 20068 WT1 7081 TIP3 OH2 OT -0.834000 15.9994 0 + 20069 WT1 7081 TIP3 H1 HT 0.417000 1.0080 0 + 20070 WT1 7081 TIP3 H2 HT 0.417000 1.0080 0 + 20071 WT1 7083 TIP3 OH2 OT -0.834000 15.9994 0 + 20072 WT1 7083 TIP3 H1 HT 0.417000 1.0080 0 + 20073 WT1 7083 TIP3 H2 HT 0.417000 1.0080 0 + 20074 WT1 7084 TIP3 OH2 OT -0.834000 15.9994 0 + 20075 WT1 7084 TIP3 H1 HT 0.417000 1.0080 0 + 20076 WT1 7084 TIP3 H2 HT 0.417000 1.0080 0 + 20077 WT1 7085 TIP3 OH2 OT -0.834000 15.9994 0 + 20078 WT1 7085 TIP3 H1 HT 0.417000 1.0080 0 + 20079 WT1 7085 TIP3 H2 HT 0.417000 1.0080 0 + 20080 WT1 7086 TIP3 OH2 OT -0.834000 15.9994 0 + 20081 WT1 7086 TIP3 H1 HT 0.417000 1.0080 0 + 20082 WT1 7086 TIP3 H2 HT 0.417000 1.0080 0 + 20083 WT1 7087 TIP3 OH2 OT -0.834000 15.9994 0 + 20084 WT1 7087 TIP3 H1 HT 0.417000 1.0080 0 + 20085 WT1 7087 TIP3 H2 HT 0.417000 1.0080 0 + 20086 WT1 7088 TIP3 OH2 OT -0.834000 15.9994 0 + 20087 WT1 7088 TIP3 H1 HT 0.417000 1.0080 0 + 20088 WT1 7088 TIP3 H2 HT 0.417000 1.0080 0 + 20089 WT1 7089 TIP3 OH2 OT -0.834000 15.9994 0 + 20090 WT1 7089 TIP3 H1 HT 0.417000 1.0080 0 + 20091 WT1 7089 TIP3 H2 HT 0.417000 1.0080 0 + 20092 WT1 7090 TIP3 OH2 OT -0.834000 15.9994 0 + 20093 WT1 7090 TIP3 H1 HT 0.417000 1.0080 0 + 20094 WT1 7090 TIP3 H2 HT 0.417000 1.0080 0 + 20095 WT1 7091 TIP3 OH2 OT -0.834000 15.9994 0 + 20096 WT1 7091 TIP3 H1 HT 0.417000 1.0080 0 + 20097 WT1 7091 TIP3 H2 HT 0.417000 1.0080 0 + 20098 WT1 7092 TIP3 OH2 OT -0.834000 15.9994 0 + 20099 WT1 7092 TIP3 H1 HT 0.417000 1.0080 0 + 20100 WT1 7092 TIP3 H2 HT 0.417000 1.0080 0 + 20101 WT1 7093 TIP3 OH2 OT -0.834000 15.9994 0 + 20102 WT1 7093 TIP3 H1 HT 0.417000 1.0080 0 + 20103 WT1 7093 TIP3 H2 HT 0.417000 1.0080 0 + 20104 WT1 7094 TIP3 OH2 OT -0.834000 15.9994 0 + 20105 WT1 7094 TIP3 H1 HT 0.417000 1.0080 0 + 20106 WT1 7094 TIP3 H2 HT 0.417000 1.0080 0 + 20107 WT1 7095 TIP3 OH2 OT -0.834000 15.9994 0 + 20108 WT1 7095 TIP3 H1 HT 0.417000 1.0080 0 + 20109 WT1 7095 TIP3 H2 HT 0.417000 1.0080 0 + 20110 WT1 7096 TIP3 OH2 OT -0.834000 15.9994 0 + 20111 WT1 7096 TIP3 H1 HT 0.417000 1.0080 0 + 20112 WT1 7096 TIP3 H2 HT 0.417000 1.0080 0 + 20113 WT1 7097 TIP3 OH2 OT -0.834000 15.9994 0 + 20114 WT1 7097 TIP3 H1 HT 0.417000 1.0080 0 + 20115 WT1 7097 TIP3 H2 HT 0.417000 1.0080 0 + 20116 WT1 7098 TIP3 OH2 OT -0.834000 15.9994 0 + 20117 WT1 7098 TIP3 H1 HT 0.417000 1.0080 0 + 20118 WT1 7098 TIP3 H2 HT 0.417000 1.0080 0 + 20119 WT1 7099 TIP3 OH2 OT -0.834000 15.9994 0 + 20120 WT1 7099 TIP3 H1 HT 0.417000 1.0080 0 + 20121 WT1 7099 TIP3 H2 HT 0.417000 1.0080 0 + 20122 WT1 7101 TIP3 OH2 OT -0.834000 15.9994 0 + 20123 WT1 7101 TIP3 H1 HT 0.417000 1.0080 0 + 20124 WT1 7101 TIP3 H2 HT 0.417000 1.0080 0 + 20125 WT1 7102 TIP3 OH2 OT -0.834000 15.9994 0 + 20126 WT1 7102 TIP3 H1 HT 0.417000 1.0080 0 + 20127 WT1 7102 TIP3 H2 HT 0.417000 1.0080 0 + 20128 WT1 7103 TIP3 OH2 OT -0.834000 15.9994 0 + 20129 WT1 7103 TIP3 H1 HT 0.417000 1.0080 0 + 20130 WT1 7103 TIP3 H2 HT 0.417000 1.0080 0 + 20131 WT1 7104 TIP3 OH2 OT -0.834000 15.9994 0 + 20132 WT1 7104 TIP3 H1 HT 0.417000 1.0080 0 + 20133 WT1 7104 TIP3 H2 HT 0.417000 1.0080 0 + 20134 WT1 7105 TIP3 OH2 OT -0.834000 15.9994 0 + 20135 WT1 7105 TIP3 H1 HT 0.417000 1.0080 0 + 20136 WT1 7105 TIP3 H2 HT 0.417000 1.0080 0 + 20137 WT1 7106 TIP3 OH2 OT -0.834000 15.9994 0 + 20138 WT1 7106 TIP3 H1 HT 0.417000 1.0080 0 + 20139 WT1 7106 TIP3 H2 HT 0.417000 1.0080 0 + 20140 WT1 7107 TIP3 OH2 OT -0.834000 15.9994 0 + 20141 WT1 7107 TIP3 H1 HT 0.417000 1.0080 0 + 20142 WT1 7107 TIP3 H2 HT 0.417000 1.0080 0 + 20143 WT1 7108 TIP3 OH2 OT -0.834000 15.9994 0 + 20144 WT1 7108 TIP3 H1 HT 0.417000 1.0080 0 + 20145 WT1 7108 TIP3 H2 HT 0.417000 1.0080 0 + 20146 WT1 7109 TIP3 OH2 OT -0.834000 15.9994 0 + 20147 WT1 7109 TIP3 H1 HT 0.417000 1.0080 0 + 20148 WT1 7109 TIP3 H2 HT 0.417000 1.0080 0 + 20149 WT1 7110 TIP3 OH2 OT -0.834000 15.9994 0 + 20150 WT1 7110 TIP3 H1 HT 0.417000 1.0080 0 + 20151 WT1 7110 TIP3 H2 HT 0.417000 1.0080 0 + 20152 WT1 7111 TIP3 OH2 OT -0.834000 15.9994 0 + 20153 WT1 7111 TIP3 H1 HT 0.417000 1.0080 0 + 20154 WT1 7111 TIP3 H2 HT 0.417000 1.0080 0 + 20155 WT1 7113 TIP3 OH2 OT -0.834000 15.9994 0 + 20156 WT1 7113 TIP3 H1 HT 0.417000 1.0080 0 + 20157 WT1 7113 TIP3 H2 HT 0.417000 1.0080 0 + 20158 WT1 7114 TIP3 OH2 OT -0.834000 15.9994 0 + 20159 WT1 7114 TIP3 H1 HT 0.417000 1.0080 0 + 20160 WT1 7114 TIP3 H2 HT 0.417000 1.0080 0 + 20161 WT1 7115 TIP3 OH2 OT -0.834000 15.9994 0 + 20162 WT1 7115 TIP3 H1 HT 0.417000 1.0080 0 + 20163 WT1 7115 TIP3 H2 HT 0.417000 1.0080 0 + 20164 WT1 7116 TIP3 OH2 OT -0.834000 15.9994 0 + 20165 WT1 7116 TIP3 H1 HT 0.417000 1.0080 0 + 20166 WT1 7116 TIP3 H2 HT 0.417000 1.0080 0 + 20167 WT1 7117 TIP3 OH2 OT -0.834000 15.9994 0 + 20168 WT1 7117 TIP3 H1 HT 0.417000 1.0080 0 + 20169 WT1 7117 TIP3 H2 HT 0.417000 1.0080 0 + 20170 WT1 7118 TIP3 OH2 OT -0.834000 15.9994 0 + 20171 WT1 7118 TIP3 H1 HT 0.417000 1.0080 0 + 20172 WT1 7118 TIP3 H2 HT 0.417000 1.0080 0 + 20173 WT1 7119 TIP3 OH2 OT -0.834000 15.9994 0 + 20174 WT1 7119 TIP3 H1 HT 0.417000 1.0080 0 + 20175 WT1 7119 TIP3 H2 HT 0.417000 1.0080 0 + 20176 WT1 7120 TIP3 OH2 OT -0.834000 15.9994 0 + 20177 WT1 7120 TIP3 H1 HT 0.417000 1.0080 0 + 20178 WT1 7120 TIP3 H2 HT 0.417000 1.0080 0 + 20179 WT1 7121 TIP3 OH2 OT -0.834000 15.9994 0 + 20180 WT1 7121 TIP3 H1 HT 0.417000 1.0080 0 + 20181 WT1 7121 TIP3 H2 HT 0.417000 1.0080 0 + 20182 WT1 7122 TIP3 OH2 OT -0.834000 15.9994 0 + 20183 WT1 7122 TIP3 H1 HT 0.417000 1.0080 0 + 20184 WT1 7122 TIP3 H2 HT 0.417000 1.0080 0 + 20185 WT1 7123 TIP3 OH2 OT -0.834000 15.9994 0 + 20186 WT1 7123 TIP3 H1 HT 0.417000 1.0080 0 + 20187 WT1 7123 TIP3 H2 HT 0.417000 1.0080 0 + 20188 WT1 7124 TIP3 OH2 OT -0.834000 15.9994 0 + 20189 WT1 7124 TIP3 H1 HT 0.417000 1.0080 0 + 20190 WT1 7124 TIP3 H2 HT 0.417000 1.0080 0 + 20191 WT1 7126 TIP3 OH2 OT -0.834000 15.9994 0 + 20192 WT1 7126 TIP3 H1 HT 0.417000 1.0080 0 + 20193 WT1 7126 TIP3 H2 HT 0.417000 1.0080 0 + 20194 WT1 7127 TIP3 OH2 OT -0.834000 15.9994 0 + 20195 WT1 7127 TIP3 H1 HT 0.417000 1.0080 0 + 20196 WT1 7127 TIP3 H2 HT 0.417000 1.0080 0 + 20197 WT1 7128 TIP3 OH2 OT -0.834000 15.9994 0 + 20198 WT1 7128 TIP3 H1 HT 0.417000 1.0080 0 + 20199 WT1 7128 TIP3 H2 HT 0.417000 1.0080 0 + 20200 WT1 7129 TIP3 OH2 OT -0.834000 15.9994 0 + 20201 WT1 7129 TIP3 H1 HT 0.417000 1.0080 0 + 20202 WT1 7129 TIP3 H2 HT 0.417000 1.0080 0 + 20203 WT1 7130 TIP3 OH2 OT -0.834000 15.9994 0 + 20204 WT1 7130 TIP3 H1 HT 0.417000 1.0080 0 + 20205 WT1 7130 TIP3 H2 HT 0.417000 1.0080 0 + 20206 WT1 7131 TIP3 OH2 OT -0.834000 15.9994 0 + 20207 WT1 7131 TIP3 H1 HT 0.417000 1.0080 0 + 20208 WT1 7131 TIP3 H2 HT 0.417000 1.0080 0 + 20209 WT1 7132 TIP3 OH2 OT -0.834000 15.9994 0 + 20210 WT1 7132 TIP3 H1 HT 0.417000 1.0080 0 + 20211 WT1 7132 TIP3 H2 HT 0.417000 1.0080 0 + 20212 WT1 7133 TIP3 OH2 OT -0.834000 15.9994 0 + 20213 WT1 7133 TIP3 H1 HT 0.417000 1.0080 0 + 20214 WT1 7133 TIP3 H2 HT 0.417000 1.0080 0 + 20215 WT1 7134 TIP3 OH2 OT -0.834000 15.9994 0 + 20216 WT1 7134 TIP3 H1 HT 0.417000 1.0080 0 + 20217 WT1 7134 TIP3 H2 HT 0.417000 1.0080 0 + 20218 WT1 7135 TIP3 OH2 OT -0.834000 15.9994 0 + 20219 WT1 7135 TIP3 H1 HT 0.417000 1.0080 0 + 20220 WT1 7135 TIP3 H2 HT 0.417000 1.0080 0 + 20221 WT1 7136 TIP3 OH2 OT -0.834000 15.9994 0 + 20222 WT1 7136 TIP3 H1 HT 0.417000 1.0080 0 + 20223 WT1 7136 TIP3 H2 HT 0.417000 1.0080 0 + 20224 WT1 7137 TIP3 OH2 OT -0.834000 15.9994 0 + 20225 WT1 7137 TIP3 H1 HT 0.417000 1.0080 0 + 20226 WT1 7137 TIP3 H2 HT 0.417000 1.0080 0 + 20227 WT1 7138 TIP3 OH2 OT -0.834000 15.9994 0 + 20228 WT1 7138 TIP3 H1 HT 0.417000 1.0080 0 + 20229 WT1 7138 TIP3 H2 HT 0.417000 1.0080 0 + 20230 WT1 7139 TIP3 OH2 OT -0.834000 15.9994 0 + 20231 WT1 7139 TIP3 H1 HT 0.417000 1.0080 0 + 20232 WT1 7139 TIP3 H2 HT 0.417000 1.0080 0 + 20233 WT1 7140 TIP3 OH2 OT -0.834000 15.9994 0 + 20234 WT1 7140 TIP3 H1 HT 0.417000 1.0080 0 + 20235 WT1 7140 TIP3 H2 HT 0.417000 1.0080 0 + 20236 WT1 7141 TIP3 OH2 OT -0.834000 15.9994 0 + 20237 WT1 7141 TIP3 H1 HT 0.417000 1.0080 0 + 20238 WT1 7141 TIP3 H2 HT 0.417000 1.0080 0 + 20239 WT1 7142 TIP3 OH2 OT -0.834000 15.9994 0 + 20240 WT1 7142 TIP3 H1 HT 0.417000 1.0080 0 + 20241 WT1 7142 TIP3 H2 HT 0.417000 1.0080 0 + 20242 WT1 7143 TIP3 OH2 OT -0.834000 15.9994 0 + 20243 WT1 7143 TIP3 H1 HT 0.417000 1.0080 0 + 20244 WT1 7143 TIP3 H2 HT 0.417000 1.0080 0 + 20245 WT1 7144 TIP3 OH2 OT -0.834000 15.9994 0 + 20246 WT1 7144 TIP3 H1 HT 0.417000 1.0080 0 + 20247 WT1 7144 TIP3 H2 HT 0.417000 1.0080 0 + 20248 WT1 7145 TIP3 OH2 OT -0.834000 15.9994 0 + 20249 WT1 7145 TIP3 H1 HT 0.417000 1.0080 0 + 20250 WT1 7145 TIP3 H2 HT 0.417000 1.0080 0 + 20251 WT1 7146 TIP3 OH2 OT -0.834000 15.9994 0 + 20252 WT1 7146 TIP3 H1 HT 0.417000 1.0080 0 + 20253 WT1 7146 TIP3 H2 HT 0.417000 1.0080 0 + 20254 WT1 7147 TIP3 OH2 OT -0.834000 15.9994 0 + 20255 WT1 7147 TIP3 H1 HT 0.417000 1.0080 0 + 20256 WT1 7147 TIP3 H2 HT 0.417000 1.0080 0 + 20257 WT1 7148 TIP3 OH2 OT -0.834000 15.9994 0 + 20258 WT1 7148 TIP3 H1 HT 0.417000 1.0080 0 + 20259 WT1 7148 TIP3 H2 HT 0.417000 1.0080 0 + 20260 WT1 7149 TIP3 OH2 OT -0.834000 15.9994 0 + 20261 WT1 7149 TIP3 H1 HT 0.417000 1.0080 0 + 20262 WT1 7149 TIP3 H2 HT 0.417000 1.0080 0 + 20263 WT1 7150 TIP3 OH2 OT -0.834000 15.9994 0 + 20264 WT1 7150 TIP3 H1 HT 0.417000 1.0080 0 + 20265 WT1 7150 TIP3 H2 HT 0.417000 1.0080 0 + 20266 WT1 7151 TIP3 OH2 OT -0.834000 15.9994 0 + 20267 WT1 7151 TIP3 H1 HT 0.417000 1.0080 0 + 20268 WT1 7151 TIP3 H2 HT 0.417000 1.0080 0 + 20269 WT1 7152 TIP3 OH2 OT -0.834000 15.9994 0 + 20270 WT1 7152 TIP3 H1 HT 0.417000 1.0080 0 + 20271 WT1 7152 TIP3 H2 HT 0.417000 1.0080 0 + 20272 WT1 7153 TIP3 OH2 OT -0.834000 15.9994 0 + 20273 WT1 7153 TIP3 H1 HT 0.417000 1.0080 0 + 20274 WT1 7153 TIP3 H2 HT 0.417000 1.0080 0 + 20275 WT1 7154 TIP3 OH2 OT -0.834000 15.9994 0 + 20276 WT1 7154 TIP3 H1 HT 0.417000 1.0080 0 + 20277 WT1 7154 TIP3 H2 HT 0.417000 1.0080 0 + 20278 WT1 7155 TIP3 OH2 OT -0.834000 15.9994 0 + 20279 WT1 7155 TIP3 H1 HT 0.417000 1.0080 0 + 20280 WT1 7155 TIP3 H2 HT 0.417000 1.0080 0 + 20281 WT1 7156 TIP3 OH2 OT -0.834000 15.9994 0 + 20282 WT1 7156 TIP3 H1 HT 0.417000 1.0080 0 + 20283 WT1 7156 TIP3 H2 HT 0.417000 1.0080 0 + 20284 WT1 7157 TIP3 OH2 OT -0.834000 15.9994 0 + 20285 WT1 7157 TIP3 H1 HT 0.417000 1.0080 0 + 20286 WT1 7157 TIP3 H2 HT 0.417000 1.0080 0 + 20287 WT1 7158 TIP3 OH2 OT -0.834000 15.9994 0 + 20288 WT1 7158 TIP3 H1 HT 0.417000 1.0080 0 + 20289 WT1 7158 TIP3 H2 HT 0.417000 1.0080 0 + 20290 WT1 7159 TIP3 OH2 OT -0.834000 15.9994 0 + 20291 WT1 7159 TIP3 H1 HT 0.417000 1.0080 0 + 20292 WT1 7159 TIP3 H2 HT 0.417000 1.0080 0 + 20293 WT1 7160 TIP3 OH2 OT -0.834000 15.9994 0 + 20294 WT1 7160 TIP3 H1 HT 0.417000 1.0080 0 + 20295 WT1 7160 TIP3 H2 HT 0.417000 1.0080 0 + 20296 WT1 7161 TIP3 OH2 OT -0.834000 15.9994 0 + 20297 WT1 7161 TIP3 H1 HT 0.417000 1.0080 0 + 20298 WT1 7161 TIP3 H2 HT 0.417000 1.0080 0 + 20299 WT1 7162 TIP3 OH2 OT -0.834000 15.9994 0 + 20300 WT1 7162 TIP3 H1 HT 0.417000 1.0080 0 + 20301 WT1 7162 TIP3 H2 HT 0.417000 1.0080 0 + 20302 WT1 7163 TIP3 OH2 OT -0.834000 15.9994 0 + 20303 WT1 7163 TIP3 H1 HT 0.417000 1.0080 0 + 20304 WT1 7163 TIP3 H2 HT 0.417000 1.0080 0 + 20305 WT1 7164 TIP3 OH2 OT -0.834000 15.9994 0 + 20306 WT1 7164 TIP3 H1 HT 0.417000 1.0080 0 + 20307 WT1 7164 TIP3 H2 HT 0.417000 1.0080 0 + 20308 WT1 7166 TIP3 OH2 OT -0.834000 15.9994 0 + 20309 WT1 7166 TIP3 H1 HT 0.417000 1.0080 0 + 20310 WT1 7166 TIP3 H2 HT 0.417000 1.0080 0 + 20311 WT1 7167 TIP3 OH2 OT -0.834000 15.9994 0 + 20312 WT1 7167 TIP3 H1 HT 0.417000 1.0080 0 + 20313 WT1 7167 TIP3 H2 HT 0.417000 1.0080 0 + 20314 WT1 7168 TIP3 OH2 OT -0.834000 15.9994 0 + 20315 WT1 7168 TIP3 H1 HT 0.417000 1.0080 0 + 20316 WT1 7168 TIP3 H2 HT 0.417000 1.0080 0 + 20317 WT1 7169 TIP3 OH2 OT -0.834000 15.9994 0 + 20318 WT1 7169 TIP3 H1 HT 0.417000 1.0080 0 + 20319 WT1 7169 TIP3 H2 HT 0.417000 1.0080 0 + 20320 WT1 7171 TIP3 OH2 OT -0.834000 15.9994 0 + 20321 WT1 7171 TIP3 H1 HT 0.417000 1.0080 0 + 20322 WT1 7171 TIP3 H2 HT 0.417000 1.0080 0 + 20323 WT1 7172 TIP3 OH2 OT -0.834000 15.9994 0 + 20324 WT1 7172 TIP3 H1 HT 0.417000 1.0080 0 + 20325 WT1 7172 TIP3 H2 HT 0.417000 1.0080 0 + 20326 WT1 7173 TIP3 OH2 OT -0.834000 15.9994 0 + 20327 WT1 7173 TIP3 H1 HT 0.417000 1.0080 0 + 20328 WT1 7173 TIP3 H2 HT 0.417000 1.0080 0 + 20329 WT1 7174 TIP3 OH2 OT -0.834000 15.9994 0 + 20330 WT1 7174 TIP3 H1 HT 0.417000 1.0080 0 + 20331 WT1 7174 TIP3 H2 HT 0.417000 1.0080 0 + 20332 WT1 7175 TIP3 OH2 OT -0.834000 15.9994 0 + 20333 WT1 7175 TIP3 H1 HT 0.417000 1.0080 0 + 20334 WT1 7175 TIP3 H2 HT 0.417000 1.0080 0 + 20335 WT1 7176 TIP3 OH2 OT -0.834000 15.9994 0 + 20336 WT1 7176 TIP3 H1 HT 0.417000 1.0080 0 + 20337 WT1 7176 TIP3 H2 HT 0.417000 1.0080 0 + 20338 WT1 7177 TIP3 OH2 OT -0.834000 15.9994 0 + 20339 WT1 7177 TIP3 H1 HT 0.417000 1.0080 0 + 20340 WT1 7177 TIP3 H2 HT 0.417000 1.0080 0 + 20341 WT1 7178 TIP3 OH2 OT -0.834000 15.9994 0 + 20342 WT1 7178 TIP3 H1 HT 0.417000 1.0080 0 + 20343 WT1 7178 TIP3 H2 HT 0.417000 1.0080 0 + 20344 WT1 7179 TIP3 OH2 OT -0.834000 15.9994 0 + 20345 WT1 7179 TIP3 H1 HT 0.417000 1.0080 0 + 20346 WT1 7179 TIP3 H2 HT 0.417000 1.0080 0 + 20347 WT1 7180 TIP3 OH2 OT -0.834000 15.9994 0 + 20348 WT1 7180 TIP3 H1 HT 0.417000 1.0080 0 + 20349 WT1 7180 TIP3 H2 HT 0.417000 1.0080 0 + 20350 WT1 7181 TIP3 OH2 OT -0.834000 15.9994 0 + 20351 WT1 7181 TIP3 H1 HT 0.417000 1.0080 0 + 20352 WT1 7181 TIP3 H2 HT 0.417000 1.0080 0 + 20353 WT1 7182 TIP3 OH2 OT -0.834000 15.9994 0 + 20354 WT1 7182 TIP3 H1 HT 0.417000 1.0080 0 + 20355 WT1 7182 TIP3 H2 HT 0.417000 1.0080 0 + 20356 WT1 7183 TIP3 OH2 OT -0.834000 15.9994 0 + 20357 WT1 7183 TIP3 H1 HT 0.417000 1.0080 0 + 20358 WT1 7183 TIP3 H2 HT 0.417000 1.0080 0 + 20359 WT1 7184 TIP3 OH2 OT -0.834000 15.9994 0 + 20360 WT1 7184 TIP3 H1 HT 0.417000 1.0080 0 + 20361 WT1 7184 TIP3 H2 HT 0.417000 1.0080 0 + 20362 WT1 7185 TIP3 OH2 OT -0.834000 15.9994 0 + 20363 WT1 7185 TIP3 H1 HT 0.417000 1.0080 0 + 20364 WT1 7185 TIP3 H2 HT 0.417000 1.0080 0 + 20365 WT1 7186 TIP3 OH2 OT -0.834000 15.9994 0 + 20366 WT1 7186 TIP3 H1 HT 0.417000 1.0080 0 + 20367 WT1 7186 TIP3 H2 HT 0.417000 1.0080 0 + 20368 WT1 7187 TIP3 OH2 OT -0.834000 15.9994 0 + 20369 WT1 7187 TIP3 H1 HT 0.417000 1.0080 0 + 20370 WT1 7187 TIP3 H2 HT 0.417000 1.0080 0 + 20371 WT1 7188 TIP3 OH2 OT -0.834000 15.9994 0 + 20372 WT1 7188 TIP3 H1 HT 0.417000 1.0080 0 + 20373 WT1 7188 TIP3 H2 HT 0.417000 1.0080 0 + 20374 WT1 7189 TIP3 OH2 OT -0.834000 15.9994 0 + 20375 WT1 7189 TIP3 H1 HT 0.417000 1.0080 0 + 20376 WT1 7189 TIP3 H2 HT 0.417000 1.0080 0 + 20377 WT1 7190 TIP3 OH2 OT -0.834000 15.9994 0 + 20378 WT1 7190 TIP3 H1 HT 0.417000 1.0080 0 + 20379 WT1 7190 TIP3 H2 HT 0.417000 1.0080 0 + 20380 WT1 7191 TIP3 OH2 OT -0.834000 15.9994 0 + 20381 WT1 7191 TIP3 H1 HT 0.417000 1.0080 0 + 20382 WT1 7191 TIP3 H2 HT 0.417000 1.0080 0 + 20383 WT1 7193 TIP3 OH2 OT -0.834000 15.9994 0 + 20384 WT1 7193 TIP3 H1 HT 0.417000 1.0080 0 + 20385 WT1 7193 TIP3 H2 HT 0.417000 1.0080 0 + 20386 WT1 7194 TIP3 OH2 OT -0.834000 15.9994 0 + 20387 WT1 7194 TIP3 H1 HT 0.417000 1.0080 0 + 20388 WT1 7194 TIP3 H2 HT 0.417000 1.0080 0 + 20389 WT1 7195 TIP3 OH2 OT -0.834000 15.9994 0 + 20390 WT1 7195 TIP3 H1 HT 0.417000 1.0080 0 + 20391 WT1 7195 TIP3 H2 HT 0.417000 1.0080 0 + 20392 WT1 7196 TIP3 OH2 OT -0.834000 15.9994 0 + 20393 WT1 7196 TIP3 H1 HT 0.417000 1.0080 0 + 20394 WT1 7196 TIP3 H2 HT 0.417000 1.0080 0 + 20395 WT1 7197 TIP3 OH2 OT -0.834000 15.9994 0 + 20396 WT1 7197 TIP3 H1 HT 0.417000 1.0080 0 + 20397 WT1 7197 TIP3 H2 HT 0.417000 1.0080 0 + 20398 WT1 7198 TIP3 OH2 OT -0.834000 15.9994 0 + 20399 WT1 7198 TIP3 H1 HT 0.417000 1.0080 0 + 20400 WT1 7198 TIP3 H2 HT 0.417000 1.0080 0 + 20401 WT1 7199 TIP3 OH2 OT -0.834000 15.9994 0 + 20402 WT1 7199 TIP3 H1 HT 0.417000 1.0080 0 + 20403 WT1 7199 TIP3 H2 HT 0.417000 1.0080 0 + 20404 WT1 7200 TIP3 OH2 OT -0.834000 15.9994 0 + 20405 WT1 7200 TIP3 H1 HT 0.417000 1.0080 0 + 20406 WT1 7200 TIP3 H2 HT 0.417000 1.0080 0 + 20407 WT1 7201 TIP3 OH2 OT -0.834000 15.9994 0 + 20408 WT1 7201 TIP3 H1 HT 0.417000 1.0080 0 + 20409 WT1 7201 TIP3 H2 HT 0.417000 1.0080 0 + 20410 WT1 7202 TIP3 OH2 OT -0.834000 15.9994 0 + 20411 WT1 7202 TIP3 H1 HT 0.417000 1.0080 0 + 20412 WT1 7202 TIP3 H2 HT 0.417000 1.0080 0 + 20413 WT1 7203 TIP3 OH2 OT -0.834000 15.9994 0 + 20414 WT1 7203 TIP3 H1 HT 0.417000 1.0080 0 + 20415 WT1 7203 TIP3 H2 HT 0.417000 1.0080 0 + 20416 WT1 7204 TIP3 OH2 OT -0.834000 15.9994 0 + 20417 WT1 7204 TIP3 H1 HT 0.417000 1.0080 0 + 20418 WT1 7204 TIP3 H2 HT 0.417000 1.0080 0 + 20419 WT1 7205 TIP3 OH2 OT -0.834000 15.9994 0 + 20420 WT1 7205 TIP3 H1 HT 0.417000 1.0080 0 + 20421 WT1 7205 TIP3 H2 HT 0.417000 1.0080 0 + 20422 WT1 7206 TIP3 OH2 OT -0.834000 15.9994 0 + 20423 WT1 7206 TIP3 H1 HT 0.417000 1.0080 0 + 20424 WT1 7206 TIP3 H2 HT 0.417000 1.0080 0 + 20425 WT1 7207 TIP3 OH2 OT -0.834000 15.9994 0 + 20426 WT1 7207 TIP3 H1 HT 0.417000 1.0080 0 + 20427 WT1 7207 TIP3 H2 HT 0.417000 1.0080 0 + 20428 WT1 7208 TIP3 OH2 OT -0.834000 15.9994 0 + 20429 WT1 7208 TIP3 H1 HT 0.417000 1.0080 0 + 20430 WT1 7208 TIP3 H2 HT 0.417000 1.0080 0 + 20431 WT1 7209 TIP3 OH2 OT -0.834000 15.9994 0 + 20432 WT1 7209 TIP3 H1 HT 0.417000 1.0080 0 + 20433 WT1 7209 TIP3 H2 HT 0.417000 1.0080 0 + 20434 WT1 7210 TIP3 OH2 OT -0.834000 15.9994 0 + 20435 WT1 7210 TIP3 H1 HT 0.417000 1.0080 0 + 20436 WT1 7210 TIP3 H2 HT 0.417000 1.0080 0 + 20437 WT1 7211 TIP3 OH2 OT -0.834000 15.9994 0 + 20438 WT1 7211 TIP3 H1 HT 0.417000 1.0080 0 + 20439 WT1 7211 TIP3 H2 HT 0.417000 1.0080 0 + 20440 WT1 7212 TIP3 OH2 OT -0.834000 15.9994 0 + 20441 WT1 7212 TIP3 H1 HT 0.417000 1.0080 0 + 20442 WT1 7212 TIP3 H2 HT 0.417000 1.0080 0 + 20443 WT1 7213 TIP3 OH2 OT -0.834000 15.9994 0 + 20444 WT1 7213 TIP3 H1 HT 0.417000 1.0080 0 + 20445 WT1 7213 TIP3 H2 HT 0.417000 1.0080 0 + 20446 WT1 7216 TIP3 OH2 OT -0.834000 15.9994 0 + 20447 WT1 7216 TIP3 H1 HT 0.417000 1.0080 0 + 20448 WT1 7216 TIP3 H2 HT 0.417000 1.0080 0 + 20449 WT1 7217 TIP3 OH2 OT -0.834000 15.9994 0 + 20450 WT1 7217 TIP3 H1 HT 0.417000 1.0080 0 + 20451 WT1 7217 TIP3 H2 HT 0.417000 1.0080 0 + 20452 WT1 7218 TIP3 OH2 OT -0.834000 15.9994 0 + 20453 WT1 7218 TIP3 H1 HT 0.417000 1.0080 0 + 20454 WT1 7218 TIP3 H2 HT 0.417000 1.0080 0 + 20455 WT1 7219 TIP3 OH2 OT -0.834000 15.9994 0 + 20456 WT1 7219 TIP3 H1 HT 0.417000 1.0080 0 + 20457 WT1 7219 TIP3 H2 HT 0.417000 1.0080 0 + 20458 WT1 7220 TIP3 OH2 OT -0.834000 15.9994 0 + 20459 WT1 7220 TIP3 H1 HT 0.417000 1.0080 0 + 20460 WT1 7220 TIP3 H2 HT 0.417000 1.0080 0 + 20461 WT1 7221 TIP3 OH2 OT -0.834000 15.9994 0 + 20462 WT1 7221 TIP3 H1 HT 0.417000 1.0080 0 + 20463 WT1 7221 TIP3 H2 HT 0.417000 1.0080 0 + 20464 WT1 7222 TIP3 OH2 OT -0.834000 15.9994 0 + 20465 WT1 7222 TIP3 H1 HT 0.417000 1.0080 0 + 20466 WT1 7222 TIP3 H2 HT 0.417000 1.0080 0 + 20467 WT1 7223 TIP3 OH2 OT -0.834000 15.9994 0 + 20468 WT1 7223 TIP3 H1 HT 0.417000 1.0080 0 + 20469 WT1 7223 TIP3 H2 HT 0.417000 1.0080 0 + 20470 WT1 7224 TIP3 OH2 OT -0.834000 15.9994 0 + 20471 WT1 7224 TIP3 H1 HT 0.417000 1.0080 0 + 20472 WT1 7224 TIP3 H2 HT 0.417000 1.0080 0 + 20473 WT1 7226 TIP3 OH2 OT -0.834000 15.9994 0 + 20474 WT1 7226 TIP3 H1 HT 0.417000 1.0080 0 + 20475 WT1 7226 TIP3 H2 HT 0.417000 1.0080 0 + 20476 WT1 7227 TIP3 OH2 OT -0.834000 15.9994 0 + 20477 WT1 7227 TIP3 H1 HT 0.417000 1.0080 0 + 20478 WT1 7227 TIP3 H2 HT 0.417000 1.0080 0 + 20479 WT1 7228 TIP3 OH2 OT -0.834000 15.9994 0 + 20480 WT1 7228 TIP3 H1 HT 0.417000 1.0080 0 + 20481 WT1 7228 TIP3 H2 HT 0.417000 1.0080 0 + 20482 WT1 7229 TIP3 OH2 OT -0.834000 15.9994 0 + 20483 WT1 7229 TIP3 H1 HT 0.417000 1.0080 0 + 20484 WT1 7229 TIP3 H2 HT 0.417000 1.0080 0 + 20485 WT1 7230 TIP3 OH2 OT -0.834000 15.9994 0 + 20486 WT1 7230 TIP3 H1 HT 0.417000 1.0080 0 + 20487 WT1 7230 TIP3 H2 HT 0.417000 1.0080 0 + 20488 WT1 7231 TIP3 OH2 OT -0.834000 15.9994 0 + 20489 WT1 7231 TIP3 H1 HT 0.417000 1.0080 0 + 20490 WT1 7231 TIP3 H2 HT 0.417000 1.0080 0 + 20491 WT1 7232 TIP3 OH2 OT -0.834000 15.9994 0 + 20492 WT1 7232 TIP3 H1 HT 0.417000 1.0080 0 + 20493 WT1 7232 TIP3 H2 HT 0.417000 1.0080 0 + 20494 WT1 7233 TIP3 OH2 OT -0.834000 15.9994 0 + 20495 WT1 7233 TIP3 H1 HT 0.417000 1.0080 0 + 20496 WT1 7233 TIP3 H2 HT 0.417000 1.0080 0 + 20497 WT1 7234 TIP3 OH2 OT -0.834000 15.9994 0 + 20498 WT1 7234 TIP3 H1 HT 0.417000 1.0080 0 + 20499 WT1 7234 TIP3 H2 HT 0.417000 1.0080 0 + 20500 WT1 7235 TIP3 OH2 OT -0.834000 15.9994 0 + 20501 WT1 7235 TIP3 H1 HT 0.417000 1.0080 0 + 20502 WT1 7235 TIP3 H2 HT 0.417000 1.0080 0 + 20503 WT1 7236 TIP3 OH2 OT -0.834000 15.9994 0 + 20504 WT1 7236 TIP3 H1 HT 0.417000 1.0080 0 + 20505 WT1 7236 TIP3 H2 HT 0.417000 1.0080 0 + 20506 WT1 7237 TIP3 OH2 OT -0.834000 15.9994 0 + 20507 WT1 7237 TIP3 H1 HT 0.417000 1.0080 0 + 20508 WT1 7237 TIP3 H2 HT 0.417000 1.0080 0 + 20509 WT1 7238 TIP3 OH2 OT -0.834000 15.9994 0 + 20510 WT1 7238 TIP3 H1 HT 0.417000 1.0080 0 + 20511 WT1 7238 TIP3 H2 HT 0.417000 1.0080 0 + 20512 WT1 7239 TIP3 OH2 OT -0.834000 15.9994 0 + 20513 WT1 7239 TIP3 H1 HT 0.417000 1.0080 0 + 20514 WT1 7239 TIP3 H2 HT 0.417000 1.0080 0 + 20515 WT1 7240 TIP3 OH2 OT -0.834000 15.9994 0 + 20516 WT1 7240 TIP3 H1 HT 0.417000 1.0080 0 + 20517 WT1 7240 TIP3 H2 HT 0.417000 1.0080 0 + 20518 WT1 7241 TIP3 OH2 OT -0.834000 15.9994 0 + 20519 WT1 7241 TIP3 H1 HT 0.417000 1.0080 0 + 20520 WT1 7241 TIP3 H2 HT 0.417000 1.0080 0 + 20521 WT1 7243 TIP3 OH2 OT -0.834000 15.9994 0 + 20522 WT1 7243 TIP3 H1 HT 0.417000 1.0080 0 + 20523 WT1 7243 TIP3 H2 HT 0.417000 1.0080 0 + 20524 WT1 7244 TIP3 OH2 OT -0.834000 15.9994 0 + 20525 WT1 7244 TIP3 H1 HT 0.417000 1.0080 0 + 20526 WT1 7244 TIP3 H2 HT 0.417000 1.0080 0 + 20527 WT1 7245 TIP3 OH2 OT -0.834000 15.9994 0 + 20528 WT1 7245 TIP3 H1 HT 0.417000 1.0080 0 + 20529 WT1 7245 TIP3 H2 HT 0.417000 1.0080 0 + 20530 WT1 7246 TIP3 OH2 OT -0.834000 15.9994 0 + 20531 WT1 7246 TIP3 H1 HT 0.417000 1.0080 0 + 20532 WT1 7246 TIP3 H2 HT 0.417000 1.0080 0 + 20533 WT1 7247 TIP3 OH2 OT -0.834000 15.9994 0 + 20534 WT1 7247 TIP3 H1 HT 0.417000 1.0080 0 + 20535 WT1 7247 TIP3 H2 HT 0.417000 1.0080 0 + 20536 WT1 7248 TIP3 OH2 OT -0.834000 15.9994 0 + 20537 WT1 7248 TIP3 H1 HT 0.417000 1.0080 0 + 20538 WT1 7248 TIP3 H2 HT 0.417000 1.0080 0 + 20539 WT1 7249 TIP3 OH2 OT -0.834000 15.9994 0 + 20540 WT1 7249 TIP3 H1 HT 0.417000 1.0080 0 + 20541 WT1 7249 TIP3 H2 HT 0.417000 1.0080 0 + 20542 WT1 7250 TIP3 OH2 OT -0.834000 15.9994 0 + 20543 WT1 7250 TIP3 H1 HT 0.417000 1.0080 0 + 20544 WT1 7250 TIP3 H2 HT 0.417000 1.0080 0 + 20545 WT1 7251 TIP3 OH2 OT -0.834000 15.9994 0 + 20546 WT1 7251 TIP3 H1 HT 0.417000 1.0080 0 + 20547 WT1 7251 TIP3 H2 HT 0.417000 1.0080 0 + 20548 WT1 7253 TIP3 OH2 OT -0.834000 15.9994 0 + 20549 WT1 7253 TIP3 H1 HT 0.417000 1.0080 0 + 20550 WT1 7253 TIP3 H2 HT 0.417000 1.0080 0 + 20551 WT1 7254 TIP3 OH2 OT -0.834000 15.9994 0 + 20552 WT1 7254 TIP3 H1 HT 0.417000 1.0080 0 + 20553 WT1 7254 TIP3 H2 HT 0.417000 1.0080 0 + 20554 WT1 7255 TIP3 OH2 OT -0.834000 15.9994 0 + 20555 WT1 7255 TIP3 H1 HT 0.417000 1.0080 0 + 20556 WT1 7255 TIP3 H2 HT 0.417000 1.0080 0 + 20557 WT1 7256 TIP3 OH2 OT -0.834000 15.9994 0 + 20558 WT1 7256 TIP3 H1 HT 0.417000 1.0080 0 + 20559 WT1 7256 TIP3 H2 HT 0.417000 1.0080 0 + 20560 WT1 7258 TIP3 OH2 OT -0.834000 15.9994 0 + 20561 WT1 7258 TIP3 H1 HT 0.417000 1.0080 0 + 20562 WT1 7258 TIP3 H2 HT 0.417000 1.0080 0 + 20563 WT1 7259 TIP3 OH2 OT -0.834000 15.9994 0 + 20564 WT1 7259 TIP3 H1 HT 0.417000 1.0080 0 + 20565 WT1 7259 TIP3 H2 HT 0.417000 1.0080 0 + 20566 WT1 7260 TIP3 OH2 OT -0.834000 15.9994 0 + 20567 WT1 7260 TIP3 H1 HT 0.417000 1.0080 0 + 20568 WT1 7260 TIP3 H2 HT 0.417000 1.0080 0 + 20569 WT1 7261 TIP3 OH2 OT -0.834000 15.9994 0 + 20570 WT1 7261 TIP3 H1 HT 0.417000 1.0080 0 + 20571 WT1 7261 TIP3 H2 HT 0.417000 1.0080 0 + 20572 WT1 7262 TIP3 OH2 OT -0.834000 15.9994 0 + 20573 WT1 7262 TIP3 H1 HT 0.417000 1.0080 0 + 20574 WT1 7262 TIP3 H2 HT 0.417000 1.0080 0 + 20575 WT1 7263 TIP3 OH2 OT -0.834000 15.9994 0 + 20576 WT1 7263 TIP3 H1 HT 0.417000 1.0080 0 + 20577 WT1 7263 TIP3 H2 HT 0.417000 1.0080 0 + 20578 WT1 7265 TIP3 OH2 OT -0.834000 15.9994 0 + 20579 WT1 7265 TIP3 H1 HT 0.417000 1.0080 0 + 20580 WT1 7265 TIP3 H2 HT 0.417000 1.0080 0 + 20581 WT1 7266 TIP3 OH2 OT -0.834000 15.9994 0 + 20582 WT1 7266 TIP3 H1 HT 0.417000 1.0080 0 + 20583 WT1 7266 TIP3 H2 HT 0.417000 1.0080 0 + 20584 WT1 7267 TIP3 OH2 OT -0.834000 15.9994 0 + 20585 WT1 7267 TIP3 H1 HT 0.417000 1.0080 0 + 20586 WT1 7267 TIP3 H2 HT 0.417000 1.0080 0 + 20587 WT1 7268 TIP3 OH2 OT -0.834000 15.9994 0 + 20588 WT1 7268 TIP3 H1 HT 0.417000 1.0080 0 + 20589 WT1 7268 TIP3 H2 HT 0.417000 1.0080 0 + 20590 WT1 7269 TIP3 OH2 OT -0.834000 15.9994 0 + 20591 WT1 7269 TIP3 H1 HT 0.417000 1.0080 0 + 20592 WT1 7269 TIP3 H2 HT 0.417000 1.0080 0 + 20593 WT1 7270 TIP3 OH2 OT -0.834000 15.9994 0 + 20594 WT1 7270 TIP3 H1 HT 0.417000 1.0080 0 + 20595 WT1 7270 TIP3 H2 HT 0.417000 1.0080 0 + 20596 WT1 7271 TIP3 OH2 OT -0.834000 15.9994 0 + 20597 WT1 7271 TIP3 H1 HT 0.417000 1.0080 0 + 20598 WT1 7271 TIP3 H2 HT 0.417000 1.0080 0 + 20599 WT1 7272 TIP3 OH2 OT -0.834000 15.9994 0 + 20600 WT1 7272 TIP3 H1 HT 0.417000 1.0080 0 + 20601 WT1 7272 TIP3 H2 HT 0.417000 1.0080 0 + 20602 WT1 7273 TIP3 OH2 OT -0.834000 15.9994 0 + 20603 WT1 7273 TIP3 H1 HT 0.417000 1.0080 0 + 20604 WT1 7273 TIP3 H2 HT 0.417000 1.0080 0 + 20605 WT1 7274 TIP3 OH2 OT -0.834000 15.9994 0 + 20606 WT1 7274 TIP3 H1 HT 0.417000 1.0080 0 + 20607 WT1 7274 TIP3 H2 HT 0.417000 1.0080 0 + 20608 WT1 7275 TIP3 OH2 OT -0.834000 15.9994 0 + 20609 WT1 7275 TIP3 H1 HT 0.417000 1.0080 0 + 20610 WT1 7275 TIP3 H2 HT 0.417000 1.0080 0 + 20611 WT1 7276 TIP3 OH2 OT -0.834000 15.9994 0 + 20612 WT1 7276 TIP3 H1 HT 0.417000 1.0080 0 + 20613 WT1 7276 TIP3 H2 HT 0.417000 1.0080 0 + 20614 WT1 7277 TIP3 OH2 OT -0.834000 15.9994 0 + 20615 WT1 7277 TIP3 H1 HT 0.417000 1.0080 0 + 20616 WT1 7277 TIP3 H2 HT 0.417000 1.0080 0 + 20617 WT1 7278 TIP3 OH2 OT -0.834000 15.9994 0 + 20618 WT1 7278 TIP3 H1 HT 0.417000 1.0080 0 + 20619 WT1 7278 TIP3 H2 HT 0.417000 1.0080 0 + 20620 WT1 7280 TIP3 OH2 OT -0.834000 15.9994 0 + 20621 WT1 7280 TIP3 H1 HT 0.417000 1.0080 0 + 20622 WT1 7280 TIP3 H2 HT 0.417000 1.0080 0 + 20623 WT1 7281 TIP3 OH2 OT -0.834000 15.9994 0 + 20624 WT1 7281 TIP3 H1 HT 0.417000 1.0080 0 + 20625 WT1 7281 TIP3 H2 HT 0.417000 1.0080 0 + 20626 WT1 7282 TIP3 OH2 OT -0.834000 15.9994 0 + 20627 WT1 7282 TIP3 H1 HT 0.417000 1.0080 0 + 20628 WT1 7282 TIP3 H2 HT 0.417000 1.0080 0 + 20629 WT1 7283 TIP3 OH2 OT -0.834000 15.9994 0 + 20630 WT1 7283 TIP3 H1 HT 0.417000 1.0080 0 + 20631 WT1 7283 TIP3 H2 HT 0.417000 1.0080 0 + 20632 WT1 7284 TIP3 OH2 OT -0.834000 15.9994 0 + 20633 WT1 7284 TIP3 H1 HT 0.417000 1.0080 0 + 20634 WT1 7284 TIP3 H2 HT 0.417000 1.0080 0 + 20635 WT1 7285 TIP3 OH2 OT -0.834000 15.9994 0 + 20636 WT1 7285 TIP3 H1 HT 0.417000 1.0080 0 + 20637 WT1 7285 TIP3 H2 HT 0.417000 1.0080 0 + 20638 WT1 7286 TIP3 OH2 OT -0.834000 15.9994 0 + 20639 WT1 7286 TIP3 H1 HT 0.417000 1.0080 0 + 20640 WT1 7286 TIP3 H2 HT 0.417000 1.0080 0 + 20641 WT1 7287 TIP3 OH2 OT -0.834000 15.9994 0 + 20642 WT1 7287 TIP3 H1 HT 0.417000 1.0080 0 + 20643 WT1 7287 TIP3 H2 HT 0.417000 1.0080 0 + 20644 WT1 7289 TIP3 OH2 OT -0.834000 15.9994 0 + 20645 WT1 7289 TIP3 H1 HT 0.417000 1.0080 0 + 20646 WT1 7289 TIP3 H2 HT 0.417000 1.0080 0 + 20647 WT1 7290 TIP3 OH2 OT -0.834000 15.9994 0 + 20648 WT1 7290 TIP3 H1 HT 0.417000 1.0080 0 + 20649 WT1 7290 TIP3 H2 HT 0.417000 1.0080 0 + 20650 WT1 7291 TIP3 OH2 OT -0.834000 15.9994 0 + 20651 WT1 7291 TIP3 H1 HT 0.417000 1.0080 0 + 20652 WT1 7291 TIP3 H2 HT 0.417000 1.0080 0 + 20653 WT1 7292 TIP3 OH2 OT -0.834000 15.9994 0 + 20654 WT1 7292 TIP3 H1 HT 0.417000 1.0080 0 + 20655 WT1 7292 TIP3 H2 HT 0.417000 1.0080 0 + 20656 WT1 7293 TIP3 OH2 OT -0.834000 15.9994 0 + 20657 WT1 7293 TIP3 H1 HT 0.417000 1.0080 0 + 20658 WT1 7293 TIP3 H2 HT 0.417000 1.0080 0 + 20659 WT1 7294 TIP3 OH2 OT -0.834000 15.9994 0 + 20660 WT1 7294 TIP3 H1 HT 0.417000 1.0080 0 + 20661 WT1 7294 TIP3 H2 HT 0.417000 1.0080 0 + 20662 WT1 7295 TIP3 OH2 OT -0.834000 15.9994 0 + 20663 WT1 7295 TIP3 H1 HT 0.417000 1.0080 0 + 20664 WT1 7295 TIP3 H2 HT 0.417000 1.0080 0 + 20665 WT1 7297 TIP3 OH2 OT -0.834000 15.9994 0 + 20666 WT1 7297 TIP3 H1 HT 0.417000 1.0080 0 + 20667 WT1 7297 TIP3 H2 HT 0.417000 1.0080 0 + 20668 WT1 7299 TIP3 OH2 OT -0.834000 15.9994 0 + 20669 WT1 7299 TIP3 H1 HT 0.417000 1.0080 0 + 20670 WT1 7299 TIP3 H2 HT 0.417000 1.0080 0 + 20671 WT1 7300 TIP3 OH2 OT -0.834000 15.9994 0 + 20672 WT1 7300 TIP3 H1 HT 0.417000 1.0080 0 + 20673 WT1 7300 TIP3 H2 HT 0.417000 1.0080 0 + 20674 WT1 7301 TIP3 OH2 OT -0.834000 15.9994 0 + 20675 WT1 7301 TIP3 H1 HT 0.417000 1.0080 0 + 20676 WT1 7301 TIP3 H2 HT 0.417000 1.0080 0 + 20677 WT1 7302 TIP3 OH2 OT -0.834000 15.9994 0 + 20678 WT1 7302 TIP3 H1 HT 0.417000 1.0080 0 + 20679 WT1 7302 TIP3 H2 HT 0.417000 1.0080 0 + 20680 WT1 7303 TIP3 OH2 OT -0.834000 15.9994 0 + 20681 WT1 7303 TIP3 H1 HT 0.417000 1.0080 0 + 20682 WT1 7303 TIP3 H2 HT 0.417000 1.0080 0 + 20683 WT1 7304 TIP3 OH2 OT -0.834000 15.9994 0 + 20684 WT1 7304 TIP3 H1 HT 0.417000 1.0080 0 + 20685 WT1 7304 TIP3 H2 HT 0.417000 1.0080 0 + 20686 WT1 7305 TIP3 OH2 OT -0.834000 15.9994 0 + 20687 WT1 7305 TIP3 H1 HT 0.417000 1.0080 0 + 20688 WT1 7305 TIP3 H2 HT 0.417000 1.0080 0 + 20689 WT1 7306 TIP3 OH2 OT -0.834000 15.9994 0 + 20690 WT1 7306 TIP3 H1 HT 0.417000 1.0080 0 + 20691 WT1 7306 TIP3 H2 HT 0.417000 1.0080 0 + 20692 WT1 7307 TIP3 OH2 OT -0.834000 15.9994 0 + 20693 WT1 7307 TIP3 H1 HT 0.417000 1.0080 0 + 20694 WT1 7307 TIP3 H2 HT 0.417000 1.0080 0 + 20695 WT1 7309 TIP3 OH2 OT -0.834000 15.9994 0 + 20696 WT1 7309 TIP3 H1 HT 0.417000 1.0080 0 + 20697 WT1 7309 TIP3 H2 HT 0.417000 1.0080 0 + 20698 WT1 7310 TIP3 OH2 OT -0.834000 15.9994 0 + 20699 WT1 7310 TIP3 H1 HT 0.417000 1.0080 0 + 20700 WT1 7310 TIP3 H2 HT 0.417000 1.0080 0 + 20701 WT1 7311 TIP3 OH2 OT -0.834000 15.9994 0 + 20702 WT1 7311 TIP3 H1 HT 0.417000 1.0080 0 + 20703 WT1 7311 TIP3 H2 HT 0.417000 1.0080 0 + 20704 WT1 7312 TIP3 OH2 OT -0.834000 15.9994 0 + 20705 WT1 7312 TIP3 H1 HT 0.417000 1.0080 0 + 20706 WT1 7312 TIP3 H2 HT 0.417000 1.0080 0 + 20707 WT1 7313 TIP3 OH2 OT -0.834000 15.9994 0 + 20708 WT1 7313 TIP3 H1 HT 0.417000 1.0080 0 + 20709 WT1 7313 TIP3 H2 HT 0.417000 1.0080 0 + 20710 WT1 7314 TIP3 OH2 OT -0.834000 15.9994 0 + 20711 WT1 7314 TIP3 H1 HT 0.417000 1.0080 0 + 20712 WT1 7314 TIP3 H2 HT 0.417000 1.0080 0 + 20713 WT1 7315 TIP3 OH2 OT -0.834000 15.9994 0 + 20714 WT1 7315 TIP3 H1 HT 0.417000 1.0080 0 + 20715 WT1 7315 TIP3 H2 HT 0.417000 1.0080 0 + 20716 WT1 7317 TIP3 OH2 OT -0.834000 15.9994 0 + 20717 WT1 7317 TIP3 H1 HT 0.417000 1.0080 0 + 20718 WT1 7317 TIP3 H2 HT 0.417000 1.0080 0 + 20719 WT1 7318 TIP3 OH2 OT -0.834000 15.9994 0 + 20720 WT1 7318 TIP3 H1 HT 0.417000 1.0080 0 + 20721 WT1 7318 TIP3 H2 HT 0.417000 1.0080 0 + 20722 WT1 7319 TIP3 OH2 OT -0.834000 15.9994 0 + 20723 WT1 7319 TIP3 H1 HT 0.417000 1.0080 0 + 20724 WT1 7319 TIP3 H2 HT 0.417000 1.0080 0 + 20725 WT1 7320 TIP3 OH2 OT -0.834000 15.9994 0 + 20726 WT1 7320 TIP3 H1 HT 0.417000 1.0080 0 + 20727 WT1 7320 TIP3 H2 HT 0.417000 1.0080 0 + 20728 WT1 7321 TIP3 OH2 OT -0.834000 15.9994 0 + 20729 WT1 7321 TIP3 H1 HT 0.417000 1.0080 0 + 20730 WT1 7321 TIP3 H2 HT 0.417000 1.0080 0 + 20731 WT1 7322 TIP3 OH2 OT -0.834000 15.9994 0 + 20732 WT1 7322 TIP3 H1 HT 0.417000 1.0080 0 + 20733 WT1 7322 TIP3 H2 HT 0.417000 1.0080 0 + 20734 WT1 7323 TIP3 OH2 OT -0.834000 15.9994 0 + 20735 WT1 7323 TIP3 H1 HT 0.417000 1.0080 0 + 20736 WT1 7323 TIP3 H2 HT 0.417000 1.0080 0 + 20737 WT1 7324 TIP3 OH2 OT -0.834000 15.9994 0 + 20738 WT1 7324 TIP3 H1 HT 0.417000 1.0080 0 + 20739 WT1 7324 TIP3 H2 HT 0.417000 1.0080 0 + 20740 WT1 7325 TIP3 OH2 OT -0.834000 15.9994 0 + 20741 WT1 7325 TIP3 H1 HT 0.417000 1.0080 0 + 20742 WT1 7325 TIP3 H2 HT 0.417000 1.0080 0 + 20743 WT1 7326 TIP3 OH2 OT -0.834000 15.9994 0 + 20744 WT1 7326 TIP3 H1 HT 0.417000 1.0080 0 + 20745 WT1 7326 TIP3 H2 HT 0.417000 1.0080 0 + 20746 WT1 7327 TIP3 OH2 OT -0.834000 15.9994 0 + 20747 WT1 7327 TIP3 H1 HT 0.417000 1.0080 0 + 20748 WT1 7327 TIP3 H2 HT 0.417000 1.0080 0 + 20749 WT1 7328 TIP3 OH2 OT -0.834000 15.9994 0 + 20750 WT1 7328 TIP3 H1 HT 0.417000 1.0080 0 + 20751 WT1 7328 TIP3 H2 HT 0.417000 1.0080 0 + 20752 WT1 7329 TIP3 OH2 OT -0.834000 15.9994 0 + 20753 WT1 7329 TIP3 H1 HT 0.417000 1.0080 0 + 20754 WT1 7329 TIP3 H2 HT 0.417000 1.0080 0 + 20755 WT1 7330 TIP3 OH2 OT -0.834000 15.9994 0 + 20756 WT1 7330 TIP3 H1 HT 0.417000 1.0080 0 + 20757 WT1 7330 TIP3 H2 HT 0.417000 1.0080 0 + 20758 WT1 7331 TIP3 OH2 OT -0.834000 15.9994 0 + 20759 WT1 7331 TIP3 H1 HT 0.417000 1.0080 0 + 20760 WT1 7331 TIP3 H2 HT 0.417000 1.0080 0 + 20761 WT1 7332 TIP3 OH2 OT -0.834000 15.9994 0 + 20762 WT1 7332 TIP3 H1 HT 0.417000 1.0080 0 + 20763 WT1 7332 TIP3 H2 HT 0.417000 1.0080 0 + 20764 WT1 7333 TIP3 OH2 OT -0.834000 15.9994 0 + 20765 WT1 7333 TIP3 H1 HT 0.417000 1.0080 0 + 20766 WT1 7333 TIP3 H2 HT 0.417000 1.0080 0 + 20767 WT1 7334 TIP3 OH2 OT -0.834000 15.9994 0 + 20768 WT1 7334 TIP3 H1 HT 0.417000 1.0080 0 + 20769 WT1 7334 TIP3 H2 HT 0.417000 1.0080 0 + 20770 WT1 7335 TIP3 OH2 OT -0.834000 15.9994 0 + 20771 WT1 7335 TIP3 H1 HT 0.417000 1.0080 0 + 20772 WT1 7335 TIP3 H2 HT 0.417000 1.0080 0 + 20773 WT1 7336 TIP3 OH2 OT -0.834000 15.9994 0 + 20774 WT1 7336 TIP3 H1 HT 0.417000 1.0080 0 + 20775 WT1 7336 TIP3 H2 HT 0.417000 1.0080 0 + 20776 WT1 7337 TIP3 OH2 OT -0.834000 15.9994 0 + 20777 WT1 7337 TIP3 H1 HT 0.417000 1.0080 0 + 20778 WT1 7337 TIP3 H2 HT 0.417000 1.0080 0 + 20779 WT1 7338 TIP3 OH2 OT -0.834000 15.9994 0 + 20780 WT1 7338 TIP3 H1 HT 0.417000 1.0080 0 + 20781 WT1 7338 TIP3 H2 HT 0.417000 1.0080 0 + 20782 WT1 7339 TIP3 OH2 OT -0.834000 15.9994 0 + 20783 WT1 7339 TIP3 H1 HT 0.417000 1.0080 0 + 20784 WT1 7339 TIP3 H2 HT 0.417000 1.0080 0 + 20785 WT1 7340 TIP3 OH2 OT -0.834000 15.9994 0 + 20786 WT1 7340 TIP3 H1 HT 0.417000 1.0080 0 + 20787 WT1 7340 TIP3 H2 HT 0.417000 1.0080 0 + 20788 WT1 7341 TIP3 OH2 OT -0.834000 15.9994 0 + 20789 WT1 7341 TIP3 H1 HT 0.417000 1.0080 0 + 20790 WT1 7341 TIP3 H2 HT 0.417000 1.0080 0 + 20791 WT1 7342 TIP3 OH2 OT -0.834000 15.9994 0 + 20792 WT1 7342 TIP3 H1 HT 0.417000 1.0080 0 + 20793 WT1 7342 TIP3 H2 HT 0.417000 1.0080 0 + 20794 WT1 7343 TIP3 OH2 OT -0.834000 15.9994 0 + 20795 WT1 7343 TIP3 H1 HT 0.417000 1.0080 0 + 20796 WT1 7343 TIP3 H2 HT 0.417000 1.0080 0 + 20797 WT1 7344 TIP3 OH2 OT -0.834000 15.9994 0 + 20798 WT1 7344 TIP3 H1 HT 0.417000 1.0080 0 + 20799 WT1 7344 TIP3 H2 HT 0.417000 1.0080 0 + 20800 WT1 7345 TIP3 OH2 OT -0.834000 15.9994 0 + 20801 WT1 7345 TIP3 H1 HT 0.417000 1.0080 0 + 20802 WT1 7345 TIP3 H2 HT 0.417000 1.0080 0 + 20803 WT1 7346 TIP3 OH2 OT -0.834000 15.9994 0 + 20804 WT1 7346 TIP3 H1 HT 0.417000 1.0080 0 + 20805 WT1 7346 TIP3 H2 HT 0.417000 1.0080 0 + 20806 WT1 7347 TIP3 OH2 OT -0.834000 15.9994 0 + 20807 WT1 7347 TIP3 H1 HT 0.417000 1.0080 0 + 20808 WT1 7347 TIP3 H2 HT 0.417000 1.0080 0 + 20809 WT1 7348 TIP3 OH2 OT -0.834000 15.9994 0 + 20810 WT1 7348 TIP3 H1 HT 0.417000 1.0080 0 + 20811 WT1 7348 TIP3 H2 HT 0.417000 1.0080 0 + 20812 WT1 7349 TIP3 OH2 OT -0.834000 15.9994 0 + 20813 WT1 7349 TIP3 H1 HT 0.417000 1.0080 0 + 20814 WT1 7349 TIP3 H2 HT 0.417000 1.0080 0 + 20815 WT1 7350 TIP3 OH2 OT -0.834000 15.9994 0 + 20816 WT1 7350 TIP3 H1 HT 0.417000 1.0080 0 + 20817 WT1 7350 TIP3 H2 HT 0.417000 1.0080 0 + 20818 WT1 7351 TIP3 OH2 OT -0.834000 15.9994 0 + 20819 WT1 7351 TIP3 H1 HT 0.417000 1.0080 0 + 20820 WT1 7351 TIP3 H2 HT 0.417000 1.0080 0 + 20821 WT1 7352 TIP3 OH2 OT -0.834000 15.9994 0 + 20822 WT1 7352 TIP3 H1 HT 0.417000 1.0080 0 + 20823 WT1 7352 TIP3 H2 HT 0.417000 1.0080 0 + 20824 WT1 7353 TIP3 OH2 OT -0.834000 15.9994 0 + 20825 WT1 7353 TIP3 H1 HT 0.417000 1.0080 0 + 20826 WT1 7353 TIP3 H2 HT 0.417000 1.0080 0 + 20827 WT1 7354 TIP3 OH2 OT -0.834000 15.9994 0 + 20828 WT1 7354 TIP3 H1 HT 0.417000 1.0080 0 + 20829 WT1 7354 TIP3 H2 HT 0.417000 1.0080 0 + 20830 WT1 7355 TIP3 OH2 OT -0.834000 15.9994 0 + 20831 WT1 7355 TIP3 H1 HT 0.417000 1.0080 0 + 20832 WT1 7355 TIP3 H2 HT 0.417000 1.0080 0 + 20833 WT1 7356 TIP3 OH2 OT -0.834000 15.9994 0 + 20834 WT1 7356 TIP3 H1 HT 0.417000 1.0080 0 + 20835 WT1 7356 TIP3 H2 HT 0.417000 1.0080 0 + 20836 WT1 7358 TIP3 OH2 OT -0.834000 15.9994 0 + 20837 WT1 7358 TIP3 H1 HT 0.417000 1.0080 0 + 20838 WT1 7358 TIP3 H2 HT 0.417000 1.0080 0 + 20839 WT1 7359 TIP3 OH2 OT -0.834000 15.9994 0 + 20840 WT1 7359 TIP3 H1 HT 0.417000 1.0080 0 + 20841 WT1 7359 TIP3 H2 HT 0.417000 1.0080 0 + 20842 WT1 7360 TIP3 OH2 OT -0.834000 15.9994 0 + 20843 WT1 7360 TIP3 H1 HT 0.417000 1.0080 0 + 20844 WT1 7360 TIP3 H2 HT 0.417000 1.0080 0 + 20845 WT1 7361 TIP3 OH2 OT -0.834000 15.9994 0 + 20846 WT1 7361 TIP3 H1 HT 0.417000 1.0080 0 + 20847 WT1 7361 TIP3 H2 HT 0.417000 1.0080 0 + 20848 WT1 7362 TIP3 OH2 OT -0.834000 15.9994 0 + 20849 WT1 7362 TIP3 H1 HT 0.417000 1.0080 0 + 20850 WT1 7362 TIP3 H2 HT 0.417000 1.0080 0 + 20851 WT1 7363 TIP3 OH2 OT -0.834000 15.9994 0 + 20852 WT1 7363 TIP3 H1 HT 0.417000 1.0080 0 + 20853 WT1 7363 TIP3 H2 HT 0.417000 1.0080 0 + 20854 WT1 7364 TIP3 OH2 OT -0.834000 15.9994 0 + 20855 WT1 7364 TIP3 H1 HT 0.417000 1.0080 0 + 20856 WT1 7364 TIP3 H2 HT 0.417000 1.0080 0 + 20857 WT1 7365 TIP3 OH2 OT -0.834000 15.9994 0 + 20858 WT1 7365 TIP3 H1 HT 0.417000 1.0080 0 + 20859 WT1 7365 TIP3 H2 HT 0.417000 1.0080 0 + 20860 WT1 7366 TIP3 OH2 OT -0.834000 15.9994 0 + 20861 WT1 7366 TIP3 H1 HT 0.417000 1.0080 0 + 20862 WT1 7366 TIP3 H2 HT 0.417000 1.0080 0 + 20863 WT1 7367 TIP3 OH2 OT -0.834000 15.9994 0 + 20864 WT1 7367 TIP3 H1 HT 0.417000 1.0080 0 + 20865 WT1 7367 TIP3 H2 HT 0.417000 1.0080 0 + 20866 WT1 7368 TIP3 OH2 OT -0.834000 15.9994 0 + 20867 WT1 7368 TIP3 H1 HT 0.417000 1.0080 0 + 20868 WT1 7368 TIP3 H2 HT 0.417000 1.0080 0 + 20869 WT1 7369 TIP3 OH2 OT -0.834000 15.9994 0 + 20870 WT1 7369 TIP3 H1 HT 0.417000 1.0080 0 + 20871 WT1 7369 TIP3 H2 HT 0.417000 1.0080 0 + 20872 WT1 7370 TIP3 OH2 OT -0.834000 15.9994 0 + 20873 WT1 7370 TIP3 H1 HT 0.417000 1.0080 0 + 20874 WT1 7370 TIP3 H2 HT 0.417000 1.0080 0 + 20875 WT1 7371 TIP3 OH2 OT -0.834000 15.9994 0 + 20876 WT1 7371 TIP3 H1 HT 0.417000 1.0080 0 + 20877 WT1 7371 TIP3 H2 HT 0.417000 1.0080 0 + 20878 WT1 7372 TIP3 OH2 OT -0.834000 15.9994 0 + 20879 WT1 7372 TIP3 H1 HT 0.417000 1.0080 0 + 20880 WT1 7372 TIP3 H2 HT 0.417000 1.0080 0 + 20881 WT1 7373 TIP3 OH2 OT -0.834000 15.9994 0 + 20882 WT1 7373 TIP3 H1 HT 0.417000 1.0080 0 + 20883 WT1 7373 TIP3 H2 HT 0.417000 1.0080 0 + 20884 WT1 7374 TIP3 OH2 OT -0.834000 15.9994 0 + 20885 WT1 7374 TIP3 H1 HT 0.417000 1.0080 0 + 20886 WT1 7374 TIP3 H2 HT 0.417000 1.0080 0 + 20887 WT1 7375 TIP3 OH2 OT -0.834000 15.9994 0 + 20888 WT1 7375 TIP3 H1 HT 0.417000 1.0080 0 + 20889 WT1 7375 TIP3 H2 HT 0.417000 1.0080 0 + 20890 WT1 7376 TIP3 OH2 OT -0.834000 15.9994 0 + 20891 WT1 7376 TIP3 H1 HT 0.417000 1.0080 0 + 20892 WT1 7376 TIP3 H2 HT 0.417000 1.0080 0 + 20893 WT1 7377 TIP3 OH2 OT -0.834000 15.9994 0 + 20894 WT1 7377 TIP3 H1 HT 0.417000 1.0080 0 + 20895 WT1 7377 TIP3 H2 HT 0.417000 1.0080 0 + 20896 WT1 7378 TIP3 OH2 OT -0.834000 15.9994 0 + 20897 WT1 7378 TIP3 H1 HT 0.417000 1.0080 0 + 20898 WT1 7378 TIP3 H2 HT 0.417000 1.0080 0 + 20899 WT1 7379 TIP3 OH2 OT -0.834000 15.9994 0 + 20900 WT1 7379 TIP3 H1 HT 0.417000 1.0080 0 + 20901 WT1 7379 TIP3 H2 HT 0.417000 1.0080 0 + 20902 WT1 7380 TIP3 OH2 OT -0.834000 15.9994 0 + 20903 WT1 7380 TIP3 H1 HT 0.417000 1.0080 0 + 20904 WT1 7380 TIP3 H2 HT 0.417000 1.0080 0 + 20905 WT1 7381 TIP3 OH2 OT -0.834000 15.9994 0 + 20906 WT1 7381 TIP3 H1 HT 0.417000 1.0080 0 + 20907 WT1 7381 TIP3 H2 HT 0.417000 1.0080 0 + 20908 WT1 7382 TIP3 OH2 OT -0.834000 15.9994 0 + 20909 WT1 7382 TIP3 H1 HT 0.417000 1.0080 0 + 20910 WT1 7382 TIP3 H2 HT 0.417000 1.0080 0 + 20911 WT1 7383 TIP3 OH2 OT -0.834000 15.9994 0 + 20912 WT1 7383 TIP3 H1 HT 0.417000 1.0080 0 + 20913 WT1 7383 TIP3 H2 HT 0.417000 1.0080 0 + 20914 WT1 7384 TIP3 OH2 OT -0.834000 15.9994 0 + 20915 WT1 7384 TIP3 H1 HT 0.417000 1.0080 0 + 20916 WT1 7384 TIP3 H2 HT 0.417000 1.0080 0 + 20917 WT1 7385 TIP3 OH2 OT -0.834000 15.9994 0 + 20918 WT1 7385 TIP3 H1 HT 0.417000 1.0080 0 + 20919 WT1 7385 TIP3 H2 HT 0.417000 1.0080 0 + 20920 WT1 7386 TIP3 OH2 OT -0.834000 15.9994 0 + 20921 WT1 7386 TIP3 H1 HT 0.417000 1.0080 0 + 20922 WT1 7386 TIP3 H2 HT 0.417000 1.0080 0 + 20923 WT1 7387 TIP3 OH2 OT -0.834000 15.9994 0 + 20924 WT1 7387 TIP3 H1 HT 0.417000 1.0080 0 + 20925 WT1 7387 TIP3 H2 HT 0.417000 1.0080 0 + 20926 WT1 7388 TIP3 OH2 OT -0.834000 15.9994 0 + 20927 WT1 7388 TIP3 H1 HT 0.417000 1.0080 0 + 20928 WT1 7388 TIP3 H2 HT 0.417000 1.0080 0 + 20929 WT1 7389 TIP3 OH2 OT -0.834000 15.9994 0 + 20930 WT1 7389 TIP3 H1 HT 0.417000 1.0080 0 + 20931 WT1 7389 TIP3 H2 HT 0.417000 1.0080 0 + 20932 WT1 7390 TIP3 OH2 OT -0.834000 15.9994 0 + 20933 WT1 7390 TIP3 H1 HT 0.417000 1.0080 0 + 20934 WT1 7390 TIP3 H2 HT 0.417000 1.0080 0 + 20935 WT1 7391 TIP3 OH2 OT -0.834000 15.9994 0 + 20936 WT1 7391 TIP3 H1 HT 0.417000 1.0080 0 + 20937 WT1 7391 TIP3 H2 HT 0.417000 1.0080 0 + 20938 WT1 7392 TIP3 OH2 OT -0.834000 15.9994 0 + 20939 WT1 7392 TIP3 H1 HT 0.417000 1.0080 0 + 20940 WT1 7392 TIP3 H2 HT 0.417000 1.0080 0 + 20941 WT1 7393 TIP3 OH2 OT -0.834000 15.9994 0 + 20942 WT1 7393 TIP3 H1 HT 0.417000 1.0080 0 + 20943 WT1 7393 TIP3 H2 HT 0.417000 1.0080 0 + 20944 WT1 7394 TIP3 OH2 OT -0.834000 15.9994 0 + 20945 WT1 7394 TIP3 H1 HT 0.417000 1.0080 0 + 20946 WT1 7394 TIP3 H2 HT 0.417000 1.0080 0 + 20947 WT1 7395 TIP3 OH2 OT -0.834000 15.9994 0 + 20948 WT1 7395 TIP3 H1 HT 0.417000 1.0080 0 + 20949 WT1 7395 TIP3 H2 HT 0.417000 1.0080 0 + 20950 WT1 7396 TIP3 OH2 OT -0.834000 15.9994 0 + 20951 WT1 7396 TIP3 H1 HT 0.417000 1.0080 0 + 20952 WT1 7396 TIP3 H2 HT 0.417000 1.0080 0 + 20953 WT1 7397 TIP3 OH2 OT -0.834000 15.9994 0 + 20954 WT1 7397 TIP3 H1 HT 0.417000 1.0080 0 + 20955 WT1 7397 TIP3 H2 HT 0.417000 1.0080 0 + 20956 WT1 7398 TIP3 OH2 OT -0.834000 15.9994 0 + 20957 WT1 7398 TIP3 H1 HT 0.417000 1.0080 0 + 20958 WT1 7398 TIP3 H2 HT 0.417000 1.0080 0 + 20959 WT1 7399 TIP3 OH2 OT -0.834000 15.9994 0 + 20960 WT1 7399 TIP3 H1 HT 0.417000 1.0080 0 + 20961 WT1 7399 TIP3 H2 HT 0.417000 1.0080 0 + 20962 WT1 7400 TIP3 OH2 OT -0.834000 15.9994 0 + 20963 WT1 7400 TIP3 H1 HT 0.417000 1.0080 0 + 20964 WT1 7400 TIP3 H2 HT 0.417000 1.0080 0 + 20965 WT1 7401 TIP3 OH2 OT -0.834000 15.9994 0 + 20966 WT1 7401 TIP3 H1 HT 0.417000 1.0080 0 + 20967 WT1 7401 TIP3 H2 HT 0.417000 1.0080 0 + 20968 WT1 7402 TIP3 OH2 OT -0.834000 15.9994 0 + 20969 WT1 7402 TIP3 H1 HT 0.417000 1.0080 0 + 20970 WT1 7402 TIP3 H2 HT 0.417000 1.0080 0 + 20971 WT1 7403 TIP3 OH2 OT -0.834000 15.9994 0 + 20972 WT1 7403 TIP3 H1 HT 0.417000 1.0080 0 + 20973 WT1 7403 TIP3 H2 HT 0.417000 1.0080 0 + 20974 WT1 7404 TIP3 OH2 OT -0.834000 15.9994 0 + 20975 WT1 7404 TIP3 H1 HT 0.417000 1.0080 0 + 20976 WT1 7404 TIP3 H2 HT 0.417000 1.0080 0 + 20977 WT1 7405 TIP3 OH2 OT -0.834000 15.9994 0 + 20978 WT1 7405 TIP3 H1 HT 0.417000 1.0080 0 + 20979 WT1 7405 TIP3 H2 HT 0.417000 1.0080 0 + 20980 WT1 7406 TIP3 OH2 OT -0.834000 15.9994 0 + 20981 WT1 7406 TIP3 H1 HT 0.417000 1.0080 0 + 20982 WT1 7406 TIP3 H2 HT 0.417000 1.0080 0 + 20983 WT1 7407 TIP3 OH2 OT -0.834000 15.9994 0 + 20984 WT1 7407 TIP3 H1 HT 0.417000 1.0080 0 + 20985 WT1 7407 TIP3 H2 HT 0.417000 1.0080 0 + 20986 WT1 7408 TIP3 OH2 OT -0.834000 15.9994 0 + 20987 WT1 7408 TIP3 H1 HT 0.417000 1.0080 0 + 20988 WT1 7408 TIP3 H2 HT 0.417000 1.0080 0 + 20989 WT1 7409 TIP3 OH2 OT -0.834000 15.9994 0 + 20990 WT1 7409 TIP3 H1 HT 0.417000 1.0080 0 + 20991 WT1 7409 TIP3 H2 HT 0.417000 1.0080 0 + 20992 WT1 7410 TIP3 OH2 OT -0.834000 15.9994 0 + 20993 WT1 7410 TIP3 H1 HT 0.417000 1.0080 0 + 20994 WT1 7410 TIP3 H2 HT 0.417000 1.0080 0 + 20995 WT1 7411 TIP3 OH2 OT -0.834000 15.9994 0 + 20996 WT1 7411 TIP3 H1 HT 0.417000 1.0080 0 + 20997 WT1 7411 TIP3 H2 HT 0.417000 1.0080 0 + 20998 WT1 7412 TIP3 OH2 OT -0.834000 15.9994 0 + 20999 WT1 7412 TIP3 H1 HT 0.417000 1.0080 0 + 21000 WT1 7412 TIP3 H2 HT 0.417000 1.0080 0 + 21001 WT1 7413 TIP3 OH2 OT -0.834000 15.9994 0 + 21002 WT1 7413 TIP3 H1 HT 0.417000 1.0080 0 + 21003 WT1 7413 TIP3 H2 HT 0.417000 1.0080 0 + 21004 WT1 7414 TIP3 OH2 OT -0.834000 15.9994 0 + 21005 WT1 7414 TIP3 H1 HT 0.417000 1.0080 0 + 21006 WT1 7414 TIP3 H2 HT 0.417000 1.0080 0 + 21007 WT1 7415 TIP3 OH2 OT -0.834000 15.9994 0 + 21008 WT1 7415 TIP3 H1 HT 0.417000 1.0080 0 + 21009 WT1 7415 TIP3 H2 HT 0.417000 1.0080 0 + 21010 WT1 7416 TIP3 OH2 OT -0.834000 15.9994 0 + 21011 WT1 7416 TIP3 H1 HT 0.417000 1.0080 0 + 21012 WT1 7416 TIP3 H2 HT 0.417000 1.0080 0 + 21013 WT1 7417 TIP3 OH2 OT -0.834000 15.9994 0 + 21014 WT1 7417 TIP3 H1 HT 0.417000 1.0080 0 + 21015 WT1 7417 TIP3 H2 HT 0.417000 1.0080 0 + 21016 WT1 7418 TIP3 OH2 OT -0.834000 15.9994 0 + 21017 WT1 7418 TIP3 H1 HT 0.417000 1.0080 0 + 21018 WT1 7418 TIP3 H2 HT 0.417000 1.0080 0 + 21019 WT1 7419 TIP3 OH2 OT -0.834000 15.9994 0 + 21020 WT1 7419 TIP3 H1 HT 0.417000 1.0080 0 + 21021 WT1 7419 TIP3 H2 HT 0.417000 1.0080 0 + 21022 WT1 7420 TIP3 OH2 OT -0.834000 15.9994 0 + 21023 WT1 7420 TIP3 H1 HT 0.417000 1.0080 0 + 21024 WT1 7420 TIP3 H2 HT 0.417000 1.0080 0 + 21025 WT1 7421 TIP3 OH2 OT -0.834000 15.9994 0 + 21026 WT1 7421 TIP3 H1 HT 0.417000 1.0080 0 + 21027 WT1 7421 TIP3 H2 HT 0.417000 1.0080 0 + 21028 WT1 7422 TIP3 OH2 OT -0.834000 15.9994 0 + 21029 WT1 7422 TIP3 H1 HT 0.417000 1.0080 0 + 21030 WT1 7422 TIP3 H2 HT 0.417000 1.0080 0 + 21031 WT1 7423 TIP3 OH2 OT -0.834000 15.9994 0 + 21032 WT1 7423 TIP3 H1 HT 0.417000 1.0080 0 + 21033 WT1 7423 TIP3 H2 HT 0.417000 1.0080 0 + 21034 WT1 7424 TIP3 OH2 OT -0.834000 15.9994 0 + 21035 WT1 7424 TIP3 H1 HT 0.417000 1.0080 0 + 21036 WT1 7424 TIP3 H2 HT 0.417000 1.0080 0 + 21037 WT1 7425 TIP3 OH2 OT -0.834000 15.9994 0 + 21038 WT1 7425 TIP3 H1 HT 0.417000 1.0080 0 + 21039 WT1 7425 TIP3 H2 HT 0.417000 1.0080 0 + 21040 WT1 7426 TIP3 OH2 OT -0.834000 15.9994 0 + 21041 WT1 7426 TIP3 H1 HT 0.417000 1.0080 0 + 21042 WT1 7426 TIP3 H2 HT 0.417000 1.0080 0 + 21043 WT1 7427 TIP3 OH2 OT -0.834000 15.9994 0 + 21044 WT1 7427 TIP3 H1 HT 0.417000 1.0080 0 + 21045 WT1 7427 TIP3 H2 HT 0.417000 1.0080 0 + 21046 WT1 7428 TIP3 OH2 OT -0.834000 15.9994 0 + 21047 WT1 7428 TIP3 H1 HT 0.417000 1.0080 0 + 21048 WT1 7428 TIP3 H2 HT 0.417000 1.0080 0 + 21049 WT1 7429 TIP3 OH2 OT -0.834000 15.9994 0 + 21050 WT1 7429 TIP3 H1 HT 0.417000 1.0080 0 + 21051 WT1 7429 TIP3 H2 HT 0.417000 1.0080 0 + 21052 WT1 7430 TIP3 OH2 OT -0.834000 15.9994 0 + 21053 WT1 7430 TIP3 H1 HT 0.417000 1.0080 0 + 21054 WT1 7430 TIP3 H2 HT 0.417000 1.0080 0 + 21055 WT1 7431 TIP3 OH2 OT -0.834000 15.9994 0 + 21056 WT1 7431 TIP3 H1 HT 0.417000 1.0080 0 + 21057 WT1 7431 TIP3 H2 HT 0.417000 1.0080 0 + 21058 WT1 7432 TIP3 OH2 OT -0.834000 15.9994 0 + 21059 WT1 7432 TIP3 H1 HT 0.417000 1.0080 0 + 21060 WT1 7432 TIP3 H2 HT 0.417000 1.0080 0 + 21061 WT1 7433 TIP3 OH2 OT -0.834000 15.9994 0 + 21062 WT1 7433 TIP3 H1 HT 0.417000 1.0080 0 + 21063 WT1 7433 TIP3 H2 HT 0.417000 1.0080 0 + 21064 WT1 7434 TIP3 OH2 OT -0.834000 15.9994 0 + 21065 WT1 7434 TIP3 H1 HT 0.417000 1.0080 0 + 21066 WT1 7434 TIP3 H2 HT 0.417000 1.0080 0 + 21067 WT1 7435 TIP3 OH2 OT -0.834000 15.9994 0 + 21068 WT1 7435 TIP3 H1 HT 0.417000 1.0080 0 + 21069 WT1 7435 TIP3 H2 HT 0.417000 1.0080 0 + 21070 WT1 7436 TIP3 OH2 OT -0.834000 15.9994 0 + 21071 WT1 7436 TIP3 H1 HT 0.417000 1.0080 0 + 21072 WT1 7436 TIP3 H2 HT 0.417000 1.0080 0 + 21073 WT1 7437 TIP3 OH2 OT -0.834000 15.9994 0 + 21074 WT1 7437 TIP3 H1 HT 0.417000 1.0080 0 + 21075 WT1 7437 TIP3 H2 HT 0.417000 1.0080 0 + 21076 WT1 7438 TIP3 OH2 OT -0.834000 15.9994 0 + 21077 WT1 7438 TIP3 H1 HT 0.417000 1.0080 0 + 21078 WT1 7438 TIP3 H2 HT 0.417000 1.0080 0 + 21079 WT1 7439 TIP3 OH2 OT -0.834000 15.9994 0 + 21080 WT1 7439 TIP3 H1 HT 0.417000 1.0080 0 + 21081 WT1 7439 TIP3 H2 HT 0.417000 1.0080 0 + 21082 WT1 7440 TIP3 OH2 OT -0.834000 15.9994 0 + 21083 WT1 7440 TIP3 H1 HT 0.417000 1.0080 0 + 21084 WT1 7440 TIP3 H2 HT 0.417000 1.0080 0 + 21085 WT1 7441 TIP3 OH2 OT -0.834000 15.9994 0 + 21086 WT1 7441 TIP3 H1 HT 0.417000 1.0080 0 + 21087 WT1 7441 TIP3 H2 HT 0.417000 1.0080 0 + 21088 WT1 7442 TIP3 OH2 OT -0.834000 15.9994 0 + 21089 WT1 7442 TIP3 H1 HT 0.417000 1.0080 0 + 21090 WT1 7442 TIP3 H2 HT 0.417000 1.0080 0 + 21091 WT1 7443 TIP3 OH2 OT -0.834000 15.9994 0 + 21092 WT1 7443 TIP3 H1 HT 0.417000 1.0080 0 + 21093 WT1 7443 TIP3 H2 HT 0.417000 1.0080 0 + 21094 WT1 7445 TIP3 OH2 OT -0.834000 15.9994 0 + 21095 WT1 7445 TIP3 H1 HT 0.417000 1.0080 0 + 21096 WT1 7445 TIP3 H2 HT 0.417000 1.0080 0 + 21097 WT1 7446 TIP3 OH2 OT -0.834000 15.9994 0 + 21098 WT1 7446 TIP3 H1 HT 0.417000 1.0080 0 + 21099 WT1 7446 TIP3 H2 HT 0.417000 1.0080 0 + 21100 WT1 7447 TIP3 OH2 OT -0.834000 15.9994 0 + 21101 WT1 7447 TIP3 H1 HT 0.417000 1.0080 0 + 21102 WT1 7447 TIP3 H2 HT 0.417000 1.0080 0 + 21103 WT1 7448 TIP3 OH2 OT -0.834000 15.9994 0 + 21104 WT1 7448 TIP3 H1 HT 0.417000 1.0080 0 + 21105 WT1 7448 TIP3 H2 HT 0.417000 1.0080 0 + 21106 WT1 7449 TIP3 OH2 OT -0.834000 15.9994 0 + 21107 WT1 7449 TIP3 H1 HT 0.417000 1.0080 0 + 21108 WT1 7449 TIP3 H2 HT 0.417000 1.0080 0 + 21109 WT1 7450 TIP3 OH2 OT -0.834000 15.9994 0 + 21110 WT1 7450 TIP3 H1 HT 0.417000 1.0080 0 + 21111 WT1 7450 TIP3 H2 HT 0.417000 1.0080 0 + 21112 WT1 7451 TIP3 OH2 OT -0.834000 15.9994 0 + 21113 WT1 7451 TIP3 H1 HT 0.417000 1.0080 0 + 21114 WT1 7451 TIP3 H2 HT 0.417000 1.0080 0 + 21115 WT1 7452 TIP3 OH2 OT -0.834000 15.9994 0 + 21116 WT1 7452 TIP3 H1 HT 0.417000 1.0080 0 + 21117 WT1 7452 TIP3 H2 HT 0.417000 1.0080 0 + 21118 WT1 7453 TIP3 OH2 OT -0.834000 15.9994 0 + 21119 WT1 7453 TIP3 H1 HT 0.417000 1.0080 0 + 21120 WT1 7453 TIP3 H2 HT 0.417000 1.0080 0 + 21121 WT1 7454 TIP3 OH2 OT -0.834000 15.9994 0 + 21122 WT1 7454 TIP3 H1 HT 0.417000 1.0080 0 + 21123 WT1 7454 TIP3 H2 HT 0.417000 1.0080 0 + 21124 WT1 7455 TIP3 OH2 OT -0.834000 15.9994 0 + 21125 WT1 7455 TIP3 H1 HT 0.417000 1.0080 0 + 21126 WT1 7455 TIP3 H2 HT 0.417000 1.0080 0 + 21127 WT1 7456 TIP3 OH2 OT -0.834000 15.9994 0 + 21128 WT1 7456 TIP3 H1 HT 0.417000 1.0080 0 + 21129 WT1 7456 TIP3 H2 HT 0.417000 1.0080 0 + 21130 WT1 7457 TIP3 OH2 OT -0.834000 15.9994 0 + 21131 WT1 7457 TIP3 H1 HT 0.417000 1.0080 0 + 21132 WT1 7457 TIP3 H2 HT 0.417000 1.0080 0 + 21133 WT1 7458 TIP3 OH2 OT -0.834000 15.9994 0 + 21134 WT1 7458 TIP3 H1 HT 0.417000 1.0080 0 + 21135 WT1 7458 TIP3 H2 HT 0.417000 1.0080 0 + 21136 WT1 7460 TIP3 OH2 OT -0.834000 15.9994 0 + 21137 WT1 7460 TIP3 H1 HT 0.417000 1.0080 0 + 21138 WT1 7460 TIP3 H2 HT 0.417000 1.0080 0 + 21139 WT1 7461 TIP3 OH2 OT -0.834000 15.9994 0 + 21140 WT1 7461 TIP3 H1 HT 0.417000 1.0080 0 + 21141 WT1 7461 TIP3 H2 HT 0.417000 1.0080 0 + 21142 WT1 7462 TIP3 OH2 OT -0.834000 15.9994 0 + 21143 WT1 7462 TIP3 H1 HT 0.417000 1.0080 0 + 21144 WT1 7462 TIP3 H2 HT 0.417000 1.0080 0 + 21145 WT1 7463 TIP3 OH2 OT -0.834000 15.9994 0 + 21146 WT1 7463 TIP3 H1 HT 0.417000 1.0080 0 + 21147 WT1 7463 TIP3 H2 HT 0.417000 1.0080 0 + 21148 WT1 7464 TIP3 OH2 OT -0.834000 15.9994 0 + 21149 WT1 7464 TIP3 H1 HT 0.417000 1.0080 0 + 21150 WT1 7464 TIP3 H2 HT 0.417000 1.0080 0 + 21151 WT1 7465 TIP3 OH2 OT -0.834000 15.9994 0 + 21152 WT1 7465 TIP3 H1 HT 0.417000 1.0080 0 + 21153 WT1 7465 TIP3 H2 HT 0.417000 1.0080 0 + 21154 WT1 7466 TIP3 OH2 OT -0.834000 15.9994 0 + 21155 WT1 7466 TIP3 H1 HT 0.417000 1.0080 0 + 21156 WT1 7466 TIP3 H2 HT 0.417000 1.0080 0 + 21157 WT1 7467 TIP3 OH2 OT -0.834000 15.9994 0 + 21158 WT1 7467 TIP3 H1 HT 0.417000 1.0080 0 + 21159 WT1 7467 TIP3 H2 HT 0.417000 1.0080 0 + 21160 WT1 7468 TIP3 OH2 OT -0.834000 15.9994 0 + 21161 WT1 7468 TIP3 H1 HT 0.417000 1.0080 0 + 21162 WT1 7468 TIP3 H2 HT 0.417000 1.0080 0 + 21163 WT1 7469 TIP3 OH2 OT -0.834000 15.9994 0 + 21164 WT1 7469 TIP3 H1 HT 0.417000 1.0080 0 + 21165 WT1 7469 TIP3 H2 HT 0.417000 1.0080 0 + 21166 WT1 7470 TIP3 OH2 OT -0.834000 15.9994 0 + 21167 WT1 7470 TIP3 H1 HT 0.417000 1.0080 0 + 21168 WT1 7470 TIP3 H2 HT 0.417000 1.0080 0 + 21169 WT1 7471 TIP3 OH2 OT -0.834000 15.9994 0 + 21170 WT1 7471 TIP3 H1 HT 0.417000 1.0080 0 + 21171 WT1 7471 TIP3 H2 HT 0.417000 1.0080 0 + 21172 WT1 7472 TIP3 OH2 OT -0.834000 15.9994 0 + 21173 WT1 7472 TIP3 H1 HT 0.417000 1.0080 0 + 21174 WT1 7472 TIP3 H2 HT 0.417000 1.0080 0 + 21175 WT1 7473 TIP3 OH2 OT -0.834000 15.9994 0 + 21176 WT1 7473 TIP3 H1 HT 0.417000 1.0080 0 + 21177 WT1 7473 TIP3 H2 HT 0.417000 1.0080 0 + 21178 WT1 7474 TIP3 OH2 OT -0.834000 15.9994 0 + 21179 WT1 7474 TIP3 H1 HT 0.417000 1.0080 0 + 21180 WT1 7474 TIP3 H2 HT 0.417000 1.0080 0 + 21181 WT1 7475 TIP3 OH2 OT -0.834000 15.9994 0 + 21182 WT1 7475 TIP3 H1 HT 0.417000 1.0080 0 + 21183 WT1 7475 TIP3 H2 HT 0.417000 1.0080 0 + 21184 WT1 7476 TIP3 OH2 OT -0.834000 15.9994 0 + 21185 WT1 7476 TIP3 H1 HT 0.417000 1.0080 0 + 21186 WT1 7476 TIP3 H2 HT 0.417000 1.0080 0 + 21187 WT1 7477 TIP3 OH2 OT -0.834000 15.9994 0 + 21188 WT1 7477 TIP3 H1 HT 0.417000 1.0080 0 + 21189 WT1 7477 TIP3 H2 HT 0.417000 1.0080 0 + 21190 WT1 7478 TIP3 OH2 OT -0.834000 15.9994 0 + 21191 WT1 7478 TIP3 H1 HT 0.417000 1.0080 0 + 21192 WT1 7478 TIP3 H2 HT 0.417000 1.0080 0 + 21193 WT1 7479 TIP3 OH2 OT -0.834000 15.9994 0 + 21194 WT1 7479 TIP3 H1 HT 0.417000 1.0080 0 + 21195 WT1 7479 TIP3 H2 HT 0.417000 1.0080 0 + 21196 WT1 7480 TIP3 OH2 OT -0.834000 15.9994 0 + 21197 WT1 7480 TIP3 H1 HT 0.417000 1.0080 0 + 21198 WT1 7480 TIP3 H2 HT 0.417000 1.0080 0 + 21199 WT1 7481 TIP3 OH2 OT -0.834000 15.9994 0 + 21200 WT1 7481 TIP3 H1 HT 0.417000 1.0080 0 + 21201 WT1 7481 TIP3 H2 HT 0.417000 1.0080 0 + 21202 WT1 7482 TIP3 OH2 OT -0.834000 15.9994 0 + 21203 WT1 7482 TIP3 H1 HT 0.417000 1.0080 0 + 21204 WT1 7482 TIP3 H2 HT 0.417000 1.0080 0 + 21205 WT1 7483 TIP3 OH2 OT -0.834000 15.9994 0 + 21206 WT1 7483 TIP3 H1 HT 0.417000 1.0080 0 + 21207 WT1 7483 TIP3 H2 HT 0.417000 1.0080 0 + 21208 WT1 7484 TIP3 OH2 OT -0.834000 15.9994 0 + 21209 WT1 7484 TIP3 H1 HT 0.417000 1.0080 0 + 21210 WT1 7484 TIP3 H2 HT 0.417000 1.0080 0 + 21211 WT1 7485 TIP3 OH2 OT -0.834000 15.9994 0 + 21212 WT1 7485 TIP3 H1 HT 0.417000 1.0080 0 + 21213 WT1 7485 TIP3 H2 HT 0.417000 1.0080 0 + 21214 WT1 7486 TIP3 OH2 OT -0.834000 15.9994 0 + 21215 WT1 7486 TIP3 H1 HT 0.417000 1.0080 0 + 21216 WT1 7486 TIP3 H2 HT 0.417000 1.0080 0 + 21217 WT1 7487 TIP3 OH2 OT -0.834000 15.9994 0 + 21218 WT1 7487 TIP3 H1 HT 0.417000 1.0080 0 + 21219 WT1 7487 TIP3 H2 HT 0.417000 1.0080 0 + 21220 WT1 7488 TIP3 OH2 OT -0.834000 15.9994 0 + 21221 WT1 7488 TIP3 H1 HT 0.417000 1.0080 0 + 21222 WT1 7488 TIP3 H2 HT 0.417000 1.0080 0 + 21223 WT1 7489 TIP3 OH2 OT -0.834000 15.9994 0 + 21224 WT1 7489 TIP3 H1 HT 0.417000 1.0080 0 + 21225 WT1 7489 TIP3 H2 HT 0.417000 1.0080 0 + 21226 WT1 7490 TIP3 OH2 OT -0.834000 15.9994 0 + 21227 WT1 7490 TIP3 H1 HT 0.417000 1.0080 0 + 21228 WT1 7490 TIP3 H2 HT 0.417000 1.0080 0 + 21229 WT1 7491 TIP3 OH2 OT -0.834000 15.9994 0 + 21230 WT1 7491 TIP3 H1 HT 0.417000 1.0080 0 + 21231 WT1 7491 TIP3 H2 HT 0.417000 1.0080 0 + 21232 WT1 7492 TIP3 OH2 OT -0.834000 15.9994 0 + 21233 WT1 7492 TIP3 H1 HT 0.417000 1.0080 0 + 21234 WT1 7492 TIP3 H2 HT 0.417000 1.0080 0 + 21235 WT1 7493 TIP3 OH2 OT -0.834000 15.9994 0 + 21236 WT1 7493 TIP3 H1 HT 0.417000 1.0080 0 + 21237 WT1 7493 TIP3 H2 HT 0.417000 1.0080 0 + 21238 WT1 7494 TIP3 OH2 OT -0.834000 15.9994 0 + 21239 WT1 7494 TIP3 H1 HT 0.417000 1.0080 0 + 21240 WT1 7494 TIP3 H2 HT 0.417000 1.0080 0 + 21241 WT1 7495 TIP3 OH2 OT -0.834000 15.9994 0 + 21242 WT1 7495 TIP3 H1 HT 0.417000 1.0080 0 + 21243 WT1 7495 TIP3 H2 HT 0.417000 1.0080 0 + 21244 WT1 7496 TIP3 OH2 OT -0.834000 15.9994 0 + 21245 WT1 7496 TIP3 H1 HT 0.417000 1.0080 0 + 21246 WT1 7496 TIP3 H2 HT 0.417000 1.0080 0 + 21247 WT1 7497 TIP3 OH2 OT -0.834000 15.9994 0 + 21248 WT1 7497 TIP3 H1 HT 0.417000 1.0080 0 + 21249 WT1 7497 TIP3 H2 HT 0.417000 1.0080 0 + 21250 WT1 7498 TIP3 OH2 OT -0.834000 15.9994 0 + 21251 WT1 7498 TIP3 H1 HT 0.417000 1.0080 0 + 21252 WT1 7498 TIP3 H2 HT 0.417000 1.0080 0 + 21253 WT1 7499 TIP3 OH2 OT -0.834000 15.9994 0 + 21254 WT1 7499 TIP3 H1 HT 0.417000 1.0080 0 + 21255 WT1 7499 TIP3 H2 HT 0.417000 1.0080 0 + 21256 WT1 7500 TIP3 OH2 OT -0.834000 15.9994 0 + 21257 WT1 7500 TIP3 H1 HT 0.417000 1.0080 0 + 21258 WT1 7500 TIP3 H2 HT 0.417000 1.0080 0 + 21259 WT1 7501 TIP3 OH2 OT -0.834000 15.9994 0 + 21260 WT1 7501 TIP3 H1 HT 0.417000 1.0080 0 + 21261 WT1 7501 TIP3 H2 HT 0.417000 1.0080 0 + 21262 WT1 7502 TIP3 OH2 OT -0.834000 15.9994 0 + 21263 WT1 7502 TIP3 H1 HT 0.417000 1.0080 0 + 21264 WT1 7502 TIP3 H2 HT 0.417000 1.0080 0 + 21265 WT1 7503 TIP3 OH2 OT -0.834000 15.9994 0 + 21266 WT1 7503 TIP3 H1 HT 0.417000 1.0080 0 + 21267 WT1 7503 TIP3 H2 HT 0.417000 1.0080 0 + 21268 WT1 7504 TIP3 OH2 OT -0.834000 15.9994 0 + 21269 WT1 7504 TIP3 H1 HT 0.417000 1.0080 0 + 21270 WT1 7504 TIP3 H2 HT 0.417000 1.0080 0 + 21271 WT1 7505 TIP3 OH2 OT -0.834000 15.9994 0 + 21272 WT1 7505 TIP3 H1 HT 0.417000 1.0080 0 + 21273 WT1 7505 TIP3 H2 HT 0.417000 1.0080 0 + 21274 WT1 7506 TIP3 OH2 OT -0.834000 15.9994 0 + 21275 WT1 7506 TIP3 H1 HT 0.417000 1.0080 0 + 21276 WT1 7506 TIP3 H2 HT 0.417000 1.0080 0 + 21277 WT1 7507 TIP3 OH2 OT -0.834000 15.9994 0 + 21278 WT1 7507 TIP3 H1 HT 0.417000 1.0080 0 + 21279 WT1 7507 TIP3 H2 HT 0.417000 1.0080 0 + 21280 WT1 7508 TIP3 OH2 OT -0.834000 15.9994 0 + 21281 WT1 7508 TIP3 H1 HT 0.417000 1.0080 0 + 21282 WT1 7508 TIP3 H2 HT 0.417000 1.0080 0 + 21283 WT1 7509 TIP3 OH2 OT -0.834000 15.9994 0 + 21284 WT1 7509 TIP3 H1 HT 0.417000 1.0080 0 + 21285 WT1 7509 TIP3 H2 HT 0.417000 1.0080 0 + 21286 WT1 7510 TIP3 OH2 OT -0.834000 15.9994 0 + 21287 WT1 7510 TIP3 H1 HT 0.417000 1.0080 0 + 21288 WT1 7510 TIP3 H2 HT 0.417000 1.0080 0 + 21289 WT1 7511 TIP3 OH2 OT -0.834000 15.9994 0 + 21290 WT1 7511 TIP3 H1 HT 0.417000 1.0080 0 + 21291 WT1 7511 TIP3 H2 HT 0.417000 1.0080 0 + 21292 WT1 7512 TIP3 OH2 OT -0.834000 15.9994 0 + 21293 WT1 7512 TIP3 H1 HT 0.417000 1.0080 0 + 21294 WT1 7512 TIP3 H2 HT 0.417000 1.0080 0 + 21295 WT1 7513 TIP3 OH2 OT -0.834000 15.9994 0 + 21296 WT1 7513 TIP3 H1 HT 0.417000 1.0080 0 + 21297 WT1 7513 TIP3 H2 HT 0.417000 1.0080 0 + 21298 WT1 7514 TIP3 OH2 OT -0.834000 15.9994 0 + 21299 WT1 7514 TIP3 H1 HT 0.417000 1.0080 0 + 21300 WT1 7514 TIP3 H2 HT 0.417000 1.0080 0 + 21301 WT1 7515 TIP3 OH2 OT -0.834000 15.9994 0 + 21302 WT1 7515 TIP3 H1 HT 0.417000 1.0080 0 + 21303 WT1 7515 TIP3 H2 HT 0.417000 1.0080 0 + 21304 WT1 7516 TIP3 OH2 OT -0.834000 15.9994 0 + 21305 WT1 7516 TIP3 H1 HT 0.417000 1.0080 0 + 21306 WT1 7516 TIP3 H2 HT 0.417000 1.0080 0 + 21307 WT1 7518 TIP3 OH2 OT -0.834000 15.9994 0 + 21308 WT1 7518 TIP3 H1 HT 0.417000 1.0080 0 + 21309 WT1 7518 TIP3 H2 HT 0.417000 1.0080 0 + 21310 WT1 7519 TIP3 OH2 OT -0.834000 15.9994 0 + 21311 WT1 7519 TIP3 H1 HT 0.417000 1.0080 0 + 21312 WT1 7519 TIP3 H2 HT 0.417000 1.0080 0 + 21313 WT1 7520 TIP3 OH2 OT -0.834000 15.9994 0 + 21314 WT1 7520 TIP3 H1 HT 0.417000 1.0080 0 + 21315 WT1 7520 TIP3 H2 HT 0.417000 1.0080 0 + 21316 WT1 7521 TIP3 OH2 OT -0.834000 15.9994 0 + 21317 WT1 7521 TIP3 H1 HT 0.417000 1.0080 0 + 21318 WT1 7521 TIP3 H2 HT 0.417000 1.0080 0 + 21319 WT1 7522 TIP3 OH2 OT -0.834000 15.9994 0 + 21320 WT1 7522 TIP3 H1 HT 0.417000 1.0080 0 + 21321 WT1 7522 TIP3 H2 HT 0.417000 1.0080 0 + 21322 WT1 7523 TIP3 OH2 OT -0.834000 15.9994 0 + 21323 WT1 7523 TIP3 H1 HT 0.417000 1.0080 0 + 21324 WT1 7523 TIP3 H2 HT 0.417000 1.0080 0 + 21325 WT1 7524 TIP3 OH2 OT -0.834000 15.9994 0 + 21326 WT1 7524 TIP3 H1 HT 0.417000 1.0080 0 + 21327 WT1 7524 TIP3 H2 HT 0.417000 1.0080 0 + 21328 WT1 7525 TIP3 OH2 OT -0.834000 15.9994 0 + 21329 WT1 7525 TIP3 H1 HT 0.417000 1.0080 0 + 21330 WT1 7525 TIP3 H2 HT 0.417000 1.0080 0 + 21331 WT1 7526 TIP3 OH2 OT -0.834000 15.9994 0 + 21332 WT1 7526 TIP3 H1 HT 0.417000 1.0080 0 + 21333 WT1 7526 TIP3 H2 HT 0.417000 1.0080 0 + 21334 WT1 7527 TIP3 OH2 OT -0.834000 15.9994 0 + 21335 WT1 7527 TIP3 H1 HT 0.417000 1.0080 0 + 21336 WT1 7527 TIP3 H2 HT 0.417000 1.0080 0 + 21337 WT1 7529 TIP3 OH2 OT -0.834000 15.9994 0 + 21338 WT1 7529 TIP3 H1 HT 0.417000 1.0080 0 + 21339 WT1 7529 TIP3 H2 HT 0.417000 1.0080 0 + 21340 WT1 7530 TIP3 OH2 OT -0.834000 15.9994 0 + 21341 WT1 7530 TIP3 H1 HT 0.417000 1.0080 0 + 21342 WT1 7530 TIP3 H2 HT 0.417000 1.0080 0 + 21343 WT1 7531 TIP3 OH2 OT -0.834000 15.9994 0 + 21344 WT1 7531 TIP3 H1 HT 0.417000 1.0080 0 + 21345 WT1 7531 TIP3 H2 HT 0.417000 1.0080 0 + 21346 WT1 7532 TIP3 OH2 OT -0.834000 15.9994 0 + 21347 WT1 7532 TIP3 H1 HT 0.417000 1.0080 0 + 21348 WT1 7532 TIP3 H2 HT 0.417000 1.0080 0 + 21349 WT1 7534 TIP3 OH2 OT -0.834000 15.9994 0 + 21350 WT1 7534 TIP3 H1 HT 0.417000 1.0080 0 + 21351 WT1 7534 TIP3 H2 HT 0.417000 1.0080 0 + 21352 WT1 7535 TIP3 OH2 OT -0.834000 15.9994 0 + 21353 WT1 7535 TIP3 H1 HT 0.417000 1.0080 0 + 21354 WT1 7535 TIP3 H2 HT 0.417000 1.0080 0 + 21355 WT1 7536 TIP3 OH2 OT -0.834000 15.9994 0 + 21356 WT1 7536 TIP3 H1 HT 0.417000 1.0080 0 + 21357 WT1 7536 TIP3 H2 HT 0.417000 1.0080 0 + 21358 WT1 7537 TIP3 OH2 OT -0.834000 15.9994 0 + 21359 WT1 7537 TIP3 H1 HT 0.417000 1.0080 0 + 21360 WT1 7537 TIP3 H2 HT 0.417000 1.0080 0 + 21361 WT1 7538 TIP3 OH2 OT -0.834000 15.9994 0 + 21362 WT1 7538 TIP3 H1 HT 0.417000 1.0080 0 + 21363 WT1 7538 TIP3 H2 HT 0.417000 1.0080 0 + 21364 WT1 7539 TIP3 OH2 OT -0.834000 15.9994 0 + 21365 WT1 7539 TIP3 H1 HT 0.417000 1.0080 0 + 21366 WT1 7539 TIP3 H2 HT 0.417000 1.0080 0 + 21367 WT1 7540 TIP3 OH2 OT -0.834000 15.9994 0 + 21368 WT1 7540 TIP3 H1 HT 0.417000 1.0080 0 + 21369 WT1 7540 TIP3 H2 HT 0.417000 1.0080 0 + 21370 WT1 7541 TIP3 OH2 OT -0.834000 15.9994 0 + 21371 WT1 7541 TIP3 H1 HT 0.417000 1.0080 0 + 21372 WT1 7541 TIP3 H2 HT 0.417000 1.0080 0 + 21373 WT1 7542 TIP3 OH2 OT -0.834000 15.9994 0 + 21374 WT1 7542 TIP3 H1 HT 0.417000 1.0080 0 + 21375 WT1 7542 TIP3 H2 HT 0.417000 1.0080 0 + 21376 WT1 7543 TIP3 OH2 OT -0.834000 15.9994 0 + 21377 WT1 7543 TIP3 H1 HT 0.417000 1.0080 0 + 21378 WT1 7543 TIP3 H2 HT 0.417000 1.0080 0 + 21379 WT1 7544 TIP3 OH2 OT -0.834000 15.9994 0 + 21380 WT1 7544 TIP3 H1 HT 0.417000 1.0080 0 + 21381 WT1 7544 TIP3 H2 HT 0.417000 1.0080 0 + 21382 WT1 7545 TIP3 OH2 OT -0.834000 15.9994 0 + 21383 WT1 7545 TIP3 H1 HT 0.417000 1.0080 0 + 21384 WT1 7545 TIP3 H2 HT 0.417000 1.0080 0 + 21385 WT1 7546 TIP3 OH2 OT -0.834000 15.9994 0 + 21386 WT1 7546 TIP3 H1 HT 0.417000 1.0080 0 + 21387 WT1 7546 TIP3 H2 HT 0.417000 1.0080 0 + 21388 WT1 7547 TIP3 OH2 OT -0.834000 15.9994 0 + 21389 WT1 7547 TIP3 H1 HT 0.417000 1.0080 0 + 21390 WT1 7547 TIP3 H2 HT 0.417000 1.0080 0 + 21391 WT1 7548 TIP3 OH2 OT -0.834000 15.9994 0 + 21392 WT1 7548 TIP3 H1 HT 0.417000 1.0080 0 + 21393 WT1 7548 TIP3 H2 HT 0.417000 1.0080 0 + 21394 WT1 7549 TIP3 OH2 OT -0.834000 15.9994 0 + 21395 WT1 7549 TIP3 H1 HT 0.417000 1.0080 0 + 21396 WT1 7549 TIP3 H2 HT 0.417000 1.0080 0 + 21397 WT1 7550 TIP3 OH2 OT -0.834000 15.9994 0 + 21398 WT1 7550 TIP3 H1 HT 0.417000 1.0080 0 + 21399 WT1 7550 TIP3 H2 HT 0.417000 1.0080 0 + 21400 WT1 7551 TIP3 OH2 OT -0.834000 15.9994 0 + 21401 WT1 7551 TIP3 H1 HT 0.417000 1.0080 0 + 21402 WT1 7551 TIP3 H2 HT 0.417000 1.0080 0 + 21403 WT1 7552 TIP3 OH2 OT -0.834000 15.9994 0 + 21404 WT1 7552 TIP3 H1 HT 0.417000 1.0080 0 + 21405 WT1 7552 TIP3 H2 HT 0.417000 1.0080 0 + 21406 WT1 7553 TIP3 OH2 OT -0.834000 15.9994 0 + 21407 WT1 7553 TIP3 H1 HT 0.417000 1.0080 0 + 21408 WT1 7553 TIP3 H2 HT 0.417000 1.0080 0 + 21409 WT1 7554 TIP3 OH2 OT -0.834000 15.9994 0 + 21410 WT1 7554 TIP3 H1 HT 0.417000 1.0080 0 + 21411 WT1 7554 TIP3 H2 HT 0.417000 1.0080 0 + 21412 WT1 7555 TIP3 OH2 OT -0.834000 15.9994 0 + 21413 WT1 7555 TIP3 H1 HT 0.417000 1.0080 0 + 21414 WT1 7555 TIP3 H2 HT 0.417000 1.0080 0 + 21415 WT1 7556 TIP3 OH2 OT -0.834000 15.9994 0 + 21416 WT1 7556 TIP3 H1 HT 0.417000 1.0080 0 + 21417 WT1 7556 TIP3 H2 HT 0.417000 1.0080 0 + 21418 WT1 7557 TIP3 OH2 OT -0.834000 15.9994 0 + 21419 WT1 7557 TIP3 H1 HT 0.417000 1.0080 0 + 21420 WT1 7557 TIP3 H2 HT 0.417000 1.0080 0 + 21421 WT1 7558 TIP3 OH2 OT -0.834000 15.9994 0 + 21422 WT1 7558 TIP3 H1 HT 0.417000 1.0080 0 + 21423 WT1 7558 TIP3 H2 HT 0.417000 1.0080 0 + 21424 WT1 7559 TIP3 OH2 OT -0.834000 15.9994 0 + 21425 WT1 7559 TIP3 H1 HT 0.417000 1.0080 0 + 21426 WT1 7559 TIP3 H2 HT 0.417000 1.0080 0 + 21427 WT1 7560 TIP3 OH2 OT -0.834000 15.9994 0 + 21428 WT1 7560 TIP3 H1 HT 0.417000 1.0080 0 + 21429 WT1 7560 TIP3 H2 HT 0.417000 1.0080 0 + 21430 WT1 7561 TIP3 OH2 OT -0.834000 15.9994 0 + 21431 WT1 7561 TIP3 H1 HT 0.417000 1.0080 0 + 21432 WT1 7561 TIP3 H2 HT 0.417000 1.0080 0 + 21433 WT1 7562 TIP3 OH2 OT -0.834000 15.9994 0 + 21434 WT1 7562 TIP3 H1 HT 0.417000 1.0080 0 + 21435 WT1 7562 TIP3 H2 HT 0.417000 1.0080 0 + 21436 WT1 7563 TIP3 OH2 OT -0.834000 15.9994 0 + 21437 WT1 7563 TIP3 H1 HT 0.417000 1.0080 0 + 21438 WT1 7563 TIP3 H2 HT 0.417000 1.0080 0 + 21439 WT1 7564 TIP3 OH2 OT -0.834000 15.9994 0 + 21440 WT1 7564 TIP3 H1 HT 0.417000 1.0080 0 + 21441 WT1 7564 TIP3 H2 HT 0.417000 1.0080 0 + 21442 WT1 7565 TIP3 OH2 OT -0.834000 15.9994 0 + 21443 WT1 7565 TIP3 H1 HT 0.417000 1.0080 0 + 21444 WT1 7565 TIP3 H2 HT 0.417000 1.0080 0 + 21445 WT1 7566 TIP3 OH2 OT -0.834000 15.9994 0 + 21446 WT1 7566 TIP3 H1 HT 0.417000 1.0080 0 + 21447 WT1 7566 TIP3 H2 HT 0.417000 1.0080 0 + 21448 WT1 7567 TIP3 OH2 OT -0.834000 15.9994 0 + 21449 WT1 7567 TIP3 H1 HT 0.417000 1.0080 0 + 21450 WT1 7567 TIP3 H2 HT 0.417000 1.0080 0 + 21451 WT1 7568 TIP3 OH2 OT -0.834000 15.9994 0 + 21452 WT1 7568 TIP3 H1 HT 0.417000 1.0080 0 + 21453 WT1 7568 TIP3 H2 HT 0.417000 1.0080 0 + 21454 WT1 7569 TIP3 OH2 OT -0.834000 15.9994 0 + 21455 WT1 7569 TIP3 H1 HT 0.417000 1.0080 0 + 21456 WT1 7569 TIP3 H2 HT 0.417000 1.0080 0 + 21457 WT1 7570 TIP3 OH2 OT -0.834000 15.9994 0 + 21458 WT1 7570 TIP3 H1 HT 0.417000 1.0080 0 + 21459 WT1 7570 TIP3 H2 HT 0.417000 1.0080 0 + 21460 WT1 7571 TIP3 OH2 OT -0.834000 15.9994 0 + 21461 WT1 7571 TIP3 H1 HT 0.417000 1.0080 0 + 21462 WT1 7571 TIP3 H2 HT 0.417000 1.0080 0 + 21463 WT1 7572 TIP3 OH2 OT -0.834000 15.9994 0 + 21464 WT1 7572 TIP3 H1 HT 0.417000 1.0080 0 + 21465 WT1 7572 TIP3 H2 HT 0.417000 1.0080 0 + 21466 WT1 7573 TIP3 OH2 OT -0.834000 15.9994 0 + 21467 WT1 7573 TIP3 H1 HT 0.417000 1.0080 0 + 21468 WT1 7573 TIP3 H2 HT 0.417000 1.0080 0 + 21469 WT1 7574 TIP3 OH2 OT -0.834000 15.9994 0 + 21470 WT1 7574 TIP3 H1 HT 0.417000 1.0080 0 + 21471 WT1 7574 TIP3 H2 HT 0.417000 1.0080 0 + 21472 WT1 7575 TIP3 OH2 OT -0.834000 15.9994 0 + 21473 WT1 7575 TIP3 H1 HT 0.417000 1.0080 0 + 21474 WT1 7575 TIP3 H2 HT 0.417000 1.0080 0 + 21475 WT1 7576 TIP3 OH2 OT -0.834000 15.9994 0 + 21476 WT1 7576 TIP3 H1 HT 0.417000 1.0080 0 + 21477 WT1 7576 TIP3 H2 HT 0.417000 1.0080 0 + 21478 WT1 7577 TIP3 OH2 OT -0.834000 15.9994 0 + 21479 WT1 7577 TIP3 H1 HT 0.417000 1.0080 0 + 21480 WT1 7577 TIP3 H2 HT 0.417000 1.0080 0 + 21481 WT1 7578 TIP3 OH2 OT -0.834000 15.9994 0 + 21482 WT1 7578 TIP3 H1 HT 0.417000 1.0080 0 + 21483 WT1 7578 TIP3 H2 HT 0.417000 1.0080 0 + 21484 WT1 7579 TIP3 OH2 OT -0.834000 15.9994 0 + 21485 WT1 7579 TIP3 H1 HT 0.417000 1.0080 0 + 21486 WT1 7579 TIP3 H2 HT 0.417000 1.0080 0 + 21487 WT1 7580 TIP3 OH2 OT -0.834000 15.9994 0 + 21488 WT1 7580 TIP3 H1 HT 0.417000 1.0080 0 + 21489 WT1 7580 TIP3 H2 HT 0.417000 1.0080 0 + 21490 WT1 7581 TIP3 OH2 OT -0.834000 15.9994 0 + 21491 WT1 7581 TIP3 H1 HT 0.417000 1.0080 0 + 21492 WT1 7581 TIP3 H2 HT 0.417000 1.0080 0 + 21493 WT1 7582 TIP3 OH2 OT -0.834000 15.9994 0 + 21494 WT1 7582 TIP3 H1 HT 0.417000 1.0080 0 + 21495 WT1 7582 TIP3 H2 HT 0.417000 1.0080 0 + 21496 WT1 7584 TIP3 OH2 OT -0.834000 15.9994 0 + 21497 WT1 7584 TIP3 H1 HT 0.417000 1.0080 0 + 21498 WT1 7584 TIP3 H2 HT 0.417000 1.0080 0 + 21499 WT1 7585 TIP3 OH2 OT -0.834000 15.9994 0 + 21500 WT1 7585 TIP3 H1 HT 0.417000 1.0080 0 + 21501 WT1 7585 TIP3 H2 HT 0.417000 1.0080 0 + 21502 WT1 7586 TIP3 OH2 OT -0.834000 15.9994 0 + 21503 WT1 7586 TIP3 H1 HT 0.417000 1.0080 0 + 21504 WT1 7586 TIP3 H2 HT 0.417000 1.0080 0 + 21505 WT1 7587 TIP3 OH2 OT -0.834000 15.9994 0 + 21506 WT1 7587 TIP3 H1 HT 0.417000 1.0080 0 + 21507 WT1 7587 TIP3 H2 HT 0.417000 1.0080 0 + 21508 WT1 7588 TIP3 OH2 OT -0.834000 15.9994 0 + 21509 WT1 7588 TIP3 H1 HT 0.417000 1.0080 0 + 21510 WT1 7588 TIP3 H2 HT 0.417000 1.0080 0 + 21511 WT1 7589 TIP3 OH2 OT -0.834000 15.9994 0 + 21512 WT1 7589 TIP3 H1 HT 0.417000 1.0080 0 + 21513 WT1 7589 TIP3 H2 HT 0.417000 1.0080 0 + 21514 WT1 7590 TIP3 OH2 OT -0.834000 15.9994 0 + 21515 WT1 7590 TIP3 H1 HT 0.417000 1.0080 0 + 21516 WT1 7590 TIP3 H2 HT 0.417000 1.0080 0 + 21517 WT1 7591 TIP3 OH2 OT -0.834000 15.9994 0 + 21518 WT1 7591 TIP3 H1 HT 0.417000 1.0080 0 + 21519 WT1 7591 TIP3 H2 HT 0.417000 1.0080 0 + 21520 WT1 7592 TIP3 OH2 OT -0.834000 15.9994 0 + 21521 WT1 7592 TIP3 H1 HT 0.417000 1.0080 0 + 21522 WT1 7592 TIP3 H2 HT 0.417000 1.0080 0 + 21523 WT1 7593 TIP3 OH2 OT -0.834000 15.9994 0 + 21524 WT1 7593 TIP3 H1 HT 0.417000 1.0080 0 + 21525 WT1 7593 TIP3 H2 HT 0.417000 1.0080 0 + 21526 WT1 7594 TIP3 OH2 OT -0.834000 15.9994 0 + 21527 WT1 7594 TIP3 H1 HT 0.417000 1.0080 0 + 21528 WT1 7594 TIP3 H2 HT 0.417000 1.0080 0 + 21529 WT1 7595 TIP3 OH2 OT -0.834000 15.9994 0 + 21530 WT1 7595 TIP3 H1 HT 0.417000 1.0080 0 + 21531 WT1 7595 TIP3 H2 HT 0.417000 1.0080 0 + 21532 WT1 7596 TIP3 OH2 OT -0.834000 15.9994 0 + 21533 WT1 7596 TIP3 H1 HT 0.417000 1.0080 0 + 21534 WT1 7596 TIP3 H2 HT 0.417000 1.0080 0 + 21535 WT1 7597 TIP3 OH2 OT -0.834000 15.9994 0 + 21536 WT1 7597 TIP3 H1 HT 0.417000 1.0080 0 + 21537 WT1 7597 TIP3 H2 HT 0.417000 1.0080 0 + 21538 WT1 7598 TIP3 OH2 OT -0.834000 15.9994 0 + 21539 WT1 7598 TIP3 H1 HT 0.417000 1.0080 0 + 21540 WT1 7598 TIP3 H2 HT 0.417000 1.0080 0 + 21541 WT1 7599 TIP3 OH2 OT -0.834000 15.9994 0 + 21542 WT1 7599 TIP3 H1 HT 0.417000 1.0080 0 + 21543 WT1 7599 TIP3 H2 HT 0.417000 1.0080 0 + 21544 WT1 7600 TIP3 OH2 OT -0.834000 15.9994 0 + 21545 WT1 7600 TIP3 H1 HT 0.417000 1.0080 0 + 21546 WT1 7600 TIP3 H2 HT 0.417000 1.0080 0 + 21547 WT1 7601 TIP3 OH2 OT -0.834000 15.9994 0 + 21548 WT1 7601 TIP3 H1 HT 0.417000 1.0080 0 + 21549 WT1 7601 TIP3 H2 HT 0.417000 1.0080 0 + 21550 WT1 7602 TIP3 OH2 OT -0.834000 15.9994 0 + 21551 WT1 7602 TIP3 H1 HT 0.417000 1.0080 0 + 21552 WT1 7602 TIP3 H2 HT 0.417000 1.0080 0 + 21553 WT1 7603 TIP3 OH2 OT -0.834000 15.9994 0 + 21554 WT1 7603 TIP3 H1 HT 0.417000 1.0080 0 + 21555 WT1 7603 TIP3 H2 HT 0.417000 1.0080 0 + 21556 WT1 7604 TIP3 OH2 OT -0.834000 15.9994 0 + 21557 WT1 7604 TIP3 H1 HT 0.417000 1.0080 0 + 21558 WT1 7604 TIP3 H2 HT 0.417000 1.0080 0 + 21559 WT1 7605 TIP3 OH2 OT -0.834000 15.9994 0 + 21560 WT1 7605 TIP3 H1 HT 0.417000 1.0080 0 + 21561 WT1 7605 TIP3 H2 HT 0.417000 1.0080 0 + 21562 WT1 7606 TIP3 OH2 OT -0.834000 15.9994 0 + 21563 WT1 7606 TIP3 H1 HT 0.417000 1.0080 0 + 21564 WT1 7606 TIP3 H2 HT 0.417000 1.0080 0 + 21565 WT1 7608 TIP3 OH2 OT -0.834000 15.9994 0 + 21566 WT1 7608 TIP3 H1 HT 0.417000 1.0080 0 + 21567 WT1 7608 TIP3 H2 HT 0.417000 1.0080 0 + 21568 WT1 7609 TIP3 OH2 OT -0.834000 15.9994 0 + 21569 WT1 7609 TIP3 H1 HT 0.417000 1.0080 0 + 21570 WT1 7609 TIP3 H2 HT 0.417000 1.0080 0 + 21571 WT1 7610 TIP3 OH2 OT -0.834000 15.9994 0 + 21572 WT1 7610 TIP3 H1 HT 0.417000 1.0080 0 + 21573 WT1 7610 TIP3 H2 HT 0.417000 1.0080 0 + 21574 WT1 7611 TIP3 OH2 OT -0.834000 15.9994 0 + 21575 WT1 7611 TIP3 H1 HT 0.417000 1.0080 0 + 21576 WT1 7611 TIP3 H2 HT 0.417000 1.0080 0 + 21577 WT1 7612 TIP3 OH2 OT -0.834000 15.9994 0 + 21578 WT1 7612 TIP3 H1 HT 0.417000 1.0080 0 + 21579 WT1 7612 TIP3 H2 HT 0.417000 1.0080 0 + 21580 WT1 7613 TIP3 OH2 OT -0.834000 15.9994 0 + 21581 WT1 7613 TIP3 H1 HT 0.417000 1.0080 0 + 21582 WT1 7613 TIP3 H2 HT 0.417000 1.0080 0 + 21583 WT1 7614 TIP3 OH2 OT -0.834000 15.9994 0 + 21584 WT1 7614 TIP3 H1 HT 0.417000 1.0080 0 + 21585 WT1 7614 TIP3 H2 HT 0.417000 1.0080 0 + 21586 WT1 7615 TIP3 OH2 OT -0.834000 15.9994 0 + 21587 WT1 7615 TIP3 H1 HT 0.417000 1.0080 0 + 21588 WT1 7615 TIP3 H2 HT 0.417000 1.0080 0 + 21589 WT1 7616 TIP3 OH2 OT -0.834000 15.9994 0 + 21590 WT1 7616 TIP3 H1 HT 0.417000 1.0080 0 + 21591 WT1 7616 TIP3 H2 HT 0.417000 1.0080 0 + 21592 WT1 7617 TIP3 OH2 OT -0.834000 15.9994 0 + 21593 WT1 7617 TIP3 H1 HT 0.417000 1.0080 0 + 21594 WT1 7617 TIP3 H2 HT 0.417000 1.0080 0 + 21595 WT1 7618 TIP3 OH2 OT -0.834000 15.9994 0 + 21596 WT1 7618 TIP3 H1 HT 0.417000 1.0080 0 + 21597 WT1 7618 TIP3 H2 HT 0.417000 1.0080 0 + 21598 WT1 7619 TIP3 OH2 OT -0.834000 15.9994 0 + 21599 WT1 7619 TIP3 H1 HT 0.417000 1.0080 0 + 21600 WT1 7619 TIP3 H2 HT 0.417000 1.0080 0 + 21601 WT1 7620 TIP3 OH2 OT -0.834000 15.9994 0 + 21602 WT1 7620 TIP3 H1 HT 0.417000 1.0080 0 + 21603 WT1 7620 TIP3 H2 HT 0.417000 1.0080 0 + 21604 WT1 7621 TIP3 OH2 OT -0.834000 15.9994 0 + 21605 WT1 7621 TIP3 H1 HT 0.417000 1.0080 0 + 21606 WT1 7621 TIP3 H2 HT 0.417000 1.0080 0 + 21607 WT1 7622 TIP3 OH2 OT -0.834000 15.9994 0 + 21608 WT1 7622 TIP3 H1 HT 0.417000 1.0080 0 + 21609 WT1 7622 TIP3 H2 HT 0.417000 1.0080 0 + 21610 WT1 7623 TIP3 OH2 OT -0.834000 15.9994 0 + 21611 WT1 7623 TIP3 H1 HT 0.417000 1.0080 0 + 21612 WT1 7623 TIP3 H2 HT 0.417000 1.0080 0 + 21613 WT1 7624 TIP3 OH2 OT -0.834000 15.9994 0 + 21614 WT1 7624 TIP3 H1 HT 0.417000 1.0080 0 + 21615 WT1 7624 TIP3 H2 HT 0.417000 1.0080 0 + 21616 WT1 7625 TIP3 OH2 OT -0.834000 15.9994 0 + 21617 WT1 7625 TIP3 H1 HT 0.417000 1.0080 0 + 21618 WT1 7625 TIP3 H2 HT 0.417000 1.0080 0 + 21619 WT1 7626 TIP3 OH2 OT -0.834000 15.9994 0 + 21620 WT1 7626 TIP3 H1 HT 0.417000 1.0080 0 + 21621 WT1 7626 TIP3 H2 HT 0.417000 1.0080 0 + 21622 WT1 7627 TIP3 OH2 OT -0.834000 15.9994 0 + 21623 WT1 7627 TIP3 H1 HT 0.417000 1.0080 0 + 21624 WT1 7627 TIP3 H2 HT 0.417000 1.0080 0 + 21625 WT1 7628 TIP3 OH2 OT -0.834000 15.9994 0 + 21626 WT1 7628 TIP3 H1 HT 0.417000 1.0080 0 + 21627 WT1 7628 TIP3 H2 HT 0.417000 1.0080 0 + 21628 WT1 7630 TIP3 OH2 OT -0.834000 15.9994 0 + 21629 WT1 7630 TIP3 H1 HT 0.417000 1.0080 0 + 21630 WT1 7630 TIP3 H2 HT 0.417000 1.0080 0 + 21631 WT1 7631 TIP3 OH2 OT -0.834000 15.9994 0 + 21632 WT1 7631 TIP3 H1 HT 0.417000 1.0080 0 + 21633 WT1 7631 TIP3 H2 HT 0.417000 1.0080 0 + 21634 WT1 7632 TIP3 OH2 OT -0.834000 15.9994 0 + 21635 WT1 7632 TIP3 H1 HT 0.417000 1.0080 0 + 21636 WT1 7632 TIP3 H2 HT 0.417000 1.0080 0 + 21637 WT1 7633 TIP3 OH2 OT -0.834000 15.9994 0 + 21638 WT1 7633 TIP3 H1 HT 0.417000 1.0080 0 + 21639 WT1 7633 TIP3 H2 HT 0.417000 1.0080 0 + 21640 WT1 7634 TIP3 OH2 OT -0.834000 15.9994 0 + 21641 WT1 7634 TIP3 H1 HT 0.417000 1.0080 0 + 21642 WT1 7634 TIP3 H2 HT 0.417000 1.0080 0 + 21643 WT1 7635 TIP3 OH2 OT -0.834000 15.9994 0 + 21644 WT1 7635 TIP3 H1 HT 0.417000 1.0080 0 + 21645 WT1 7635 TIP3 H2 HT 0.417000 1.0080 0 + 21646 WT1 7636 TIP3 OH2 OT -0.834000 15.9994 0 + 21647 WT1 7636 TIP3 H1 HT 0.417000 1.0080 0 + 21648 WT1 7636 TIP3 H2 HT 0.417000 1.0080 0 + 21649 WT1 7637 TIP3 OH2 OT -0.834000 15.9994 0 + 21650 WT1 7637 TIP3 H1 HT 0.417000 1.0080 0 + 21651 WT1 7637 TIP3 H2 HT 0.417000 1.0080 0 + 21652 WT1 7638 TIP3 OH2 OT -0.834000 15.9994 0 + 21653 WT1 7638 TIP3 H1 HT 0.417000 1.0080 0 + 21654 WT1 7638 TIP3 H2 HT 0.417000 1.0080 0 + 21655 WT1 7639 TIP3 OH2 OT -0.834000 15.9994 0 + 21656 WT1 7639 TIP3 H1 HT 0.417000 1.0080 0 + 21657 WT1 7639 TIP3 H2 HT 0.417000 1.0080 0 + 21658 WT1 7640 TIP3 OH2 OT -0.834000 15.9994 0 + 21659 WT1 7640 TIP3 H1 HT 0.417000 1.0080 0 + 21660 WT1 7640 TIP3 H2 HT 0.417000 1.0080 0 + 21661 WT1 7641 TIP3 OH2 OT -0.834000 15.9994 0 + 21662 WT1 7641 TIP3 H1 HT 0.417000 1.0080 0 + 21663 WT1 7641 TIP3 H2 HT 0.417000 1.0080 0 + 21664 WT1 7642 TIP3 OH2 OT -0.834000 15.9994 0 + 21665 WT1 7642 TIP3 H1 HT 0.417000 1.0080 0 + 21666 WT1 7642 TIP3 H2 HT 0.417000 1.0080 0 + 21667 WT1 7643 TIP3 OH2 OT -0.834000 15.9994 0 + 21668 WT1 7643 TIP3 H1 HT 0.417000 1.0080 0 + 21669 WT1 7643 TIP3 H2 HT 0.417000 1.0080 0 + 21670 WT1 7644 TIP3 OH2 OT -0.834000 15.9994 0 + 21671 WT1 7644 TIP3 H1 HT 0.417000 1.0080 0 + 21672 WT1 7644 TIP3 H2 HT 0.417000 1.0080 0 + 21673 WT1 7645 TIP3 OH2 OT -0.834000 15.9994 0 + 21674 WT1 7645 TIP3 H1 HT 0.417000 1.0080 0 + 21675 WT1 7645 TIP3 H2 HT 0.417000 1.0080 0 + 21676 WT1 7646 TIP3 OH2 OT -0.834000 15.9994 0 + 21677 WT1 7646 TIP3 H1 HT 0.417000 1.0080 0 + 21678 WT1 7646 TIP3 H2 HT 0.417000 1.0080 0 + 21679 WT1 7647 TIP3 OH2 OT -0.834000 15.9994 0 + 21680 WT1 7647 TIP3 H1 HT 0.417000 1.0080 0 + 21681 WT1 7647 TIP3 H2 HT 0.417000 1.0080 0 + 21682 WT1 7648 TIP3 OH2 OT -0.834000 15.9994 0 + 21683 WT1 7648 TIP3 H1 HT 0.417000 1.0080 0 + 21684 WT1 7648 TIP3 H2 HT 0.417000 1.0080 0 + 21685 WT1 7649 TIP3 OH2 OT -0.834000 15.9994 0 + 21686 WT1 7649 TIP3 H1 HT 0.417000 1.0080 0 + 21687 WT1 7649 TIP3 H2 HT 0.417000 1.0080 0 + 21688 WT1 7650 TIP3 OH2 OT -0.834000 15.9994 0 + 21689 WT1 7650 TIP3 H1 HT 0.417000 1.0080 0 + 21690 WT1 7650 TIP3 H2 HT 0.417000 1.0080 0 + 21691 WT1 7651 TIP3 OH2 OT -0.834000 15.9994 0 + 21692 WT1 7651 TIP3 H1 HT 0.417000 1.0080 0 + 21693 WT1 7651 TIP3 H2 HT 0.417000 1.0080 0 + 21694 WT1 7652 TIP3 OH2 OT -0.834000 15.9994 0 + 21695 WT1 7652 TIP3 H1 HT 0.417000 1.0080 0 + 21696 WT1 7652 TIP3 H2 HT 0.417000 1.0080 0 + 21697 WT1 7653 TIP3 OH2 OT -0.834000 15.9994 0 + 21698 WT1 7653 TIP3 H1 HT 0.417000 1.0080 0 + 21699 WT1 7653 TIP3 H2 HT 0.417000 1.0080 0 + 21700 WT1 7654 TIP3 OH2 OT -0.834000 15.9994 0 + 21701 WT1 7654 TIP3 H1 HT 0.417000 1.0080 0 + 21702 WT1 7654 TIP3 H2 HT 0.417000 1.0080 0 + 21703 WT1 7655 TIP3 OH2 OT -0.834000 15.9994 0 + 21704 WT1 7655 TIP3 H1 HT 0.417000 1.0080 0 + 21705 WT1 7655 TIP3 H2 HT 0.417000 1.0080 0 + 21706 WT1 7656 TIP3 OH2 OT -0.834000 15.9994 0 + 21707 WT1 7656 TIP3 H1 HT 0.417000 1.0080 0 + 21708 WT1 7656 TIP3 H2 HT 0.417000 1.0080 0 + 21709 WT1 7657 TIP3 OH2 OT -0.834000 15.9994 0 + 21710 WT1 7657 TIP3 H1 HT 0.417000 1.0080 0 + 21711 WT1 7657 TIP3 H2 HT 0.417000 1.0080 0 + 21712 WT1 7658 TIP3 OH2 OT -0.834000 15.9994 0 + 21713 WT1 7658 TIP3 H1 HT 0.417000 1.0080 0 + 21714 WT1 7658 TIP3 H2 HT 0.417000 1.0080 0 + 21715 WT1 7659 TIP3 OH2 OT -0.834000 15.9994 0 + 21716 WT1 7659 TIP3 H1 HT 0.417000 1.0080 0 + 21717 WT1 7659 TIP3 H2 HT 0.417000 1.0080 0 + 21718 WT1 7660 TIP3 OH2 OT -0.834000 15.9994 0 + 21719 WT1 7660 TIP3 H1 HT 0.417000 1.0080 0 + 21720 WT1 7660 TIP3 H2 HT 0.417000 1.0080 0 + 21721 WT1 7661 TIP3 OH2 OT -0.834000 15.9994 0 + 21722 WT1 7661 TIP3 H1 HT 0.417000 1.0080 0 + 21723 WT1 7661 TIP3 H2 HT 0.417000 1.0080 0 + 21724 WT1 7662 TIP3 OH2 OT -0.834000 15.9994 0 + 21725 WT1 7662 TIP3 H1 HT 0.417000 1.0080 0 + 21726 WT1 7662 TIP3 H2 HT 0.417000 1.0080 0 + 21727 WT1 7663 TIP3 OH2 OT -0.834000 15.9994 0 + 21728 WT1 7663 TIP3 H1 HT 0.417000 1.0080 0 + 21729 WT1 7663 TIP3 H2 HT 0.417000 1.0080 0 + 21730 WT1 7664 TIP3 OH2 OT -0.834000 15.9994 0 + 21731 WT1 7664 TIP3 H1 HT 0.417000 1.0080 0 + 21732 WT1 7664 TIP3 H2 HT 0.417000 1.0080 0 + 21733 WT1 7665 TIP3 OH2 OT -0.834000 15.9994 0 + 21734 WT1 7665 TIP3 H1 HT 0.417000 1.0080 0 + 21735 WT1 7665 TIP3 H2 HT 0.417000 1.0080 0 + 21736 WT1 7666 TIP3 OH2 OT -0.834000 15.9994 0 + 21737 WT1 7666 TIP3 H1 HT 0.417000 1.0080 0 + 21738 WT1 7666 TIP3 H2 HT 0.417000 1.0080 0 + 21739 WT1 7667 TIP3 OH2 OT -0.834000 15.9994 0 + 21740 WT1 7667 TIP3 H1 HT 0.417000 1.0080 0 + 21741 WT1 7667 TIP3 H2 HT 0.417000 1.0080 0 + 21742 WT1 7668 TIP3 OH2 OT -0.834000 15.9994 0 + 21743 WT1 7668 TIP3 H1 HT 0.417000 1.0080 0 + 21744 WT1 7668 TIP3 H2 HT 0.417000 1.0080 0 + 21745 WT1 7669 TIP3 OH2 OT -0.834000 15.9994 0 + 21746 WT1 7669 TIP3 H1 HT 0.417000 1.0080 0 + 21747 WT1 7669 TIP3 H2 HT 0.417000 1.0080 0 + 21748 WT1 7670 TIP3 OH2 OT -0.834000 15.9994 0 + 21749 WT1 7670 TIP3 H1 HT 0.417000 1.0080 0 + 21750 WT1 7670 TIP3 H2 HT 0.417000 1.0080 0 + 21751 WT1 7671 TIP3 OH2 OT -0.834000 15.9994 0 + 21752 WT1 7671 TIP3 H1 HT 0.417000 1.0080 0 + 21753 WT1 7671 TIP3 H2 HT 0.417000 1.0080 0 + 21754 WT1 7672 TIP3 OH2 OT -0.834000 15.9994 0 + 21755 WT1 7672 TIP3 H1 HT 0.417000 1.0080 0 + 21756 WT1 7672 TIP3 H2 HT 0.417000 1.0080 0 + 21757 WT1 7673 TIP3 OH2 OT -0.834000 15.9994 0 + 21758 WT1 7673 TIP3 H1 HT 0.417000 1.0080 0 + 21759 WT1 7673 TIP3 H2 HT 0.417000 1.0080 0 + 21760 WT1 7674 TIP3 OH2 OT -0.834000 15.9994 0 + 21761 WT1 7674 TIP3 H1 HT 0.417000 1.0080 0 + 21762 WT1 7674 TIP3 H2 HT 0.417000 1.0080 0 + 21763 WT1 7676 TIP3 OH2 OT -0.834000 15.9994 0 + 21764 WT1 7676 TIP3 H1 HT 0.417000 1.0080 0 + 21765 WT1 7676 TIP3 H2 HT 0.417000 1.0080 0 + 21766 WT1 7677 TIP3 OH2 OT -0.834000 15.9994 0 + 21767 WT1 7677 TIP3 H1 HT 0.417000 1.0080 0 + 21768 WT1 7677 TIP3 H2 HT 0.417000 1.0080 0 + 21769 WT1 7678 TIP3 OH2 OT -0.834000 15.9994 0 + 21770 WT1 7678 TIP3 H1 HT 0.417000 1.0080 0 + 21771 WT1 7678 TIP3 H2 HT 0.417000 1.0080 0 + 21772 WT1 7679 TIP3 OH2 OT -0.834000 15.9994 0 + 21773 WT1 7679 TIP3 H1 HT 0.417000 1.0080 0 + 21774 WT1 7679 TIP3 H2 HT 0.417000 1.0080 0 + 21775 WT1 7680 TIP3 OH2 OT -0.834000 15.9994 0 + 21776 WT1 7680 TIP3 H1 HT 0.417000 1.0080 0 + 21777 WT1 7680 TIP3 H2 HT 0.417000 1.0080 0 + 21778 WT1 7681 TIP3 OH2 OT -0.834000 15.9994 0 + 21779 WT1 7681 TIP3 H1 HT 0.417000 1.0080 0 + 21780 WT1 7681 TIP3 H2 HT 0.417000 1.0080 0 + 21781 WT1 7682 TIP3 OH2 OT -0.834000 15.9994 0 + 21782 WT1 7682 TIP3 H1 HT 0.417000 1.0080 0 + 21783 WT1 7682 TIP3 H2 HT 0.417000 1.0080 0 + 21784 WT1 7683 TIP3 OH2 OT -0.834000 15.9994 0 + 21785 WT1 7683 TIP3 H1 HT 0.417000 1.0080 0 + 21786 WT1 7683 TIP3 H2 HT 0.417000 1.0080 0 + 21787 WT1 7684 TIP3 OH2 OT -0.834000 15.9994 0 + 21788 WT1 7684 TIP3 H1 HT 0.417000 1.0080 0 + 21789 WT1 7684 TIP3 H2 HT 0.417000 1.0080 0 + 21790 WT1 7685 TIP3 OH2 OT -0.834000 15.9994 0 + 21791 WT1 7685 TIP3 H1 HT 0.417000 1.0080 0 + 21792 WT1 7685 TIP3 H2 HT 0.417000 1.0080 0 + 21793 WT1 7686 TIP3 OH2 OT -0.834000 15.9994 0 + 21794 WT1 7686 TIP3 H1 HT 0.417000 1.0080 0 + 21795 WT1 7686 TIP3 H2 HT 0.417000 1.0080 0 + 21796 WT1 7688 TIP3 OH2 OT -0.834000 15.9994 0 + 21797 WT1 7688 TIP3 H1 HT 0.417000 1.0080 0 + 21798 WT1 7688 TIP3 H2 HT 0.417000 1.0080 0 + 21799 WT1 7689 TIP3 OH2 OT -0.834000 15.9994 0 + 21800 WT1 7689 TIP3 H1 HT 0.417000 1.0080 0 + 21801 WT1 7689 TIP3 H2 HT 0.417000 1.0080 0 + 21802 WT1 7690 TIP3 OH2 OT -0.834000 15.9994 0 + 21803 WT1 7690 TIP3 H1 HT 0.417000 1.0080 0 + 21804 WT1 7690 TIP3 H2 HT 0.417000 1.0080 0 + 21805 WT1 7691 TIP3 OH2 OT -0.834000 15.9994 0 + 21806 WT1 7691 TIP3 H1 HT 0.417000 1.0080 0 + 21807 WT1 7691 TIP3 H2 HT 0.417000 1.0080 0 + 21808 WT1 7692 TIP3 OH2 OT -0.834000 15.9994 0 + 21809 WT1 7692 TIP3 H1 HT 0.417000 1.0080 0 + 21810 WT1 7692 TIP3 H2 HT 0.417000 1.0080 0 + 21811 WT1 7694 TIP3 OH2 OT -0.834000 15.9994 0 + 21812 WT1 7694 TIP3 H1 HT 0.417000 1.0080 0 + 21813 WT1 7694 TIP3 H2 HT 0.417000 1.0080 0 + 21814 WT1 7695 TIP3 OH2 OT -0.834000 15.9994 0 + 21815 WT1 7695 TIP3 H1 HT 0.417000 1.0080 0 + 21816 WT1 7695 TIP3 H2 HT 0.417000 1.0080 0 + 21817 WT1 7697 TIP3 OH2 OT -0.834000 15.9994 0 + 21818 WT1 7697 TIP3 H1 HT 0.417000 1.0080 0 + 21819 WT1 7697 TIP3 H2 HT 0.417000 1.0080 0 + 21820 WT1 7698 TIP3 OH2 OT -0.834000 15.9994 0 + 21821 WT1 7698 TIP3 H1 HT 0.417000 1.0080 0 + 21822 WT1 7698 TIP3 H2 HT 0.417000 1.0080 0 + 21823 WT1 7699 TIP3 OH2 OT -0.834000 15.9994 0 + 21824 WT1 7699 TIP3 H1 HT 0.417000 1.0080 0 + 21825 WT1 7699 TIP3 H2 HT 0.417000 1.0080 0 + 21826 WT1 7701 TIP3 OH2 OT -0.834000 15.9994 0 + 21827 WT1 7701 TIP3 H1 HT 0.417000 1.0080 0 + 21828 WT1 7701 TIP3 H2 HT 0.417000 1.0080 0 + 21829 WT1 7702 TIP3 OH2 OT -0.834000 15.9994 0 + 21830 WT1 7702 TIP3 H1 HT 0.417000 1.0080 0 + 21831 WT1 7702 TIP3 H2 HT 0.417000 1.0080 0 + 21832 WT1 7703 TIP3 OH2 OT -0.834000 15.9994 0 + 21833 WT1 7703 TIP3 H1 HT 0.417000 1.0080 0 + 21834 WT1 7703 TIP3 H2 HT 0.417000 1.0080 0 + 21835 WT1 7704 TIP3 OH2 OT -0.834000 15.9994 0 + 21836 WT1 7704 TIP3 H1 HT 0.417000 1.0080 0 + 21837 WT1 7704 TIP3 H2 HT 0.417000 1.0080 0 + 21838 WT1 7705 TIP3 OH2 OT -0.834000 15.9994 0 + 21839 WT1 7705 TIP3 H1 HT 0.417000 1.0080 0 + 21840 WT1 7705 TIP3 H2 HT 0.417000 1.0080 0 + 21841 WT1 7706 TIP3 OH2 OT -0.834000 15.9994 0 + 21842 WT1 7706 TIP3 H1 HT 0.417000 1.0080 0 + 21843 WT1 7706 TIP3 H2 HT 0.417000 1.0080 0 + 21844 WT1 7707 TIP3 OH2 OT -0.834000 15.9994 0 + 21845 WT1 7707 TIP3 H1 HT 0.417000 1.0080 0 + 21846 WT1 7707 TIP3 H2 HT 0.417000 1.0080 0 + 21847 WT1 7708 TIP3 OH2 OT -0.834000 15.9994 0 + 21848 WT1 7708 TIP3 H1 HT 0.417000 1.0080 0 + 21849 WT1 7708 TIP3 H2 HT 0.417000 1.0080 0 + 21850 WT1 7709 TIP3 OH2 OT -0.834000 15.9994 0 + 21851 WT1 7709 TIP3 H1 HT 0.417000 1.0080 0 + 21852 WT1 7709 TIP3 H2 HT 0.417000 1.0080 0 + 21853 WT1 7710 TIP3 OH2 OT -0.834000 15.9994 0 + 21854 WT1 7710 TIP3 H1 HT 0.417000 1.0080 0 + 21855 WT1 7710 TIP3 H2 HT 0.417000 1.0080 0 + 21856 WT1 7711 TIP3 OH2 OT -0.834000 15.9994 0 + 21857 WT1 7711 TIP3 H1 HT 0.417000 1.0080 0 + 21858 WT1 7711 TIP3 H2 HT 0.417000 1.0080 0 + 21859 WT1 7712 TIP3 OH2 OT -0.834000 15.9994 0 + 21860 WT1 7712 TIP3 H1 HT 0.417000 1.0080 0 + 21861 WT1 7712 TIP3 H2 HT 0.417000 1.0080 0 + 21862 WT1 7713 TIP3 OH2 OT -0.834000 15.9994 0 + 21863 WT1 7713 TIP3 H1 HT 0.417000 1.0080 0 + 21864 WT1 7713 TIP3 H2 HT 0.417000 1.0080 0 + 21865 WT1 7714 TIP3 OH2 OT -0.834000 15.9994 0 + 21866 WT1 7714 TIP3 H1 HT 0.417000 1.0080 0 + 21867 WT1 7714 TIP3 H2 HT 0.417000 1.0080 0 + 21868 WT1 7715 TIP3 OH2 OT -0.834000 15.9994 0 + 21869 WT1 7715 TIP3 H1 HT 0.417000 1.0080 0 + 21870 WT1 7715 TIP3 H2 HT 0.417000 1.0080 0 + 21871 WT1 7716 TIP3 OH2 OT -0.834000 15.9994 0 + 21872 WT1 7716 TIP3 H1 HT 0.417000 1.0080 0 + 21873 WT1 7716 TIP3 H2 HT 0.417000 1.0080 0 + 21874 WT1 7717 TIP3 OH2 OT -0.834000 15.9994 0 + 21875 WT1 7717 TIP3 H1 HT 0.417000 1.0080 0 + 21876 WT1 7717 TIP3 H2 HT 0.417000 1.0080 0 + 21877 WT1 7718 TIP3 OH2 OT -0.834000 15.9994 0 + 21878 WT1 7718 TIP3 H1 HT 0.417000 1.0080 0 + 21879 WT1 7718 TIP3 H2 HT 0.417000 1.0080 0 + 21880 WT1 7719 TIP3 OH2 OT -0.834000 15.9994 0 + 21881 WT1 7719 TIP3 H1 HT 0.417000 1.0080 0 + 21882 WT1 7719 TIP3 H2 HT 0.417000 1.0080 0 + 21883 WT1 7720 TIP3 OH2 OT -0.834000 15.9994 0 + 21884 WT1 7720 TIP3 H1 HT 0.417000 1.0080 0 + 21885 WT1 7720 TIP3 H2 HT 0.417000 1.0080 0 + 21886 WT1 7721 TIP3 OH2 OT -0.834000 15.9994 0 + 21887 WT1 7721 TIP3 H1 HT 0.417000 1.0080 0 + 21888 WT1 7721 TIP3 H2 HT 0.417000 1.0080 0 + 21889 WT1 7722 TIP3 OH2 OT -0.834000 15.9994 0 + 21890 WT1 7722 TIP3 H1 HT 0.417000 1.0080 0 + 21891 WT1 7722 TIP3 H2 HT 0.417000 1.0080 0 + 21892 WT1 7723 TIP3 OH2 OT -0.834000 15.9994 0 + 21893 WT1 7723 TIP3 H1 HT 0.417000 1.0080 0 + 21894 WT1 7723 TIP3 H2 HT 0.417000 1.0080 0 + 21895 WT1 7724 TIP3 OH2 OT -0.834000 15.9994 0 + 21896 WT1 7724 TIP3 H1 HT 0.417000 1.0080 0 + 21897 WT1 7724 TIP3 H2 HT 0.417000 1.0080 0 + 21898 WT1 7725 TIP3 OH2 OT -0.834000 15.9994 0 + 21899 WT1 7725 TIP3 H1 HT 0.417000 1.0080 0 + 21900 WT1 7725 TIP3 H2 HT 0.417000 1.0080 0 + 21901 WT1 7726 TIP3 OH2 OT -0.834000 15.9994 0 + 21902 WT1 7726 TIP3 H1 HT 0.417000 1.0080 0 + 21903 WT1 7726 TIP3 H2 HT 0.417000 1.0080 0 + 21904 WT1 7727 TIP3 OH2 OT -0.834000 15.9994 0 + 21905 WT1 7727 TIP3 H1 HT 0.417000 1.0080 0 + 21906 WT1 7727 TIP3 H2 HT 0.417000 1.0080 0 + 21907 WT1 7728 TIP3 OH2 OT -0.834000 15.9994 0 + 21908 WT1 7728 TIP3 H1 HT 0.417000 1.0080 0 + 21909 WT1 7728 TIP3 H2 HT 0.417000 1.0080 0 + 21910 WT1 7729 TIP3 OH2 OT -0.834000 15.9994 0 + 21911 WT1 7729 TIP3 H1 HT 0.417000 1.0080 0 + 21912 WT1 7729 TIP3 H2 HT 0.417000 1.0080 0 + 21913 WT1 7730 TIP3 OH2 OT -0.834000 15.9994 0 + 21914 WT1 7730 TIP3 H1 HT 0.417000 1.0080 0 + 21915 WT1 7730 TIP3 H2 HT 0.417000 1.0080 0 + 21916 WT1 7731 TIP3 OH2 OT -0.834000 15.9994 0 + 21917 WT1 7731 TIP3 H1 HT 0.417000 1.0080 0 + 21918 WT1 7731 TIP3 H2 HT 0.417000 1.0080 0 + 21919 WT1 7732 TIP3 OH2 OT -0.834000 15.9994 0 + 21920 WT1 7732 TIP3 H1 HT 0.417000 1.0080 0 + 21921 WT1 7732 TIP3 H2 HT 0.417000 1.0080 0 + 21922 WT1 7733 TIP3 OH2 OT -0.834000 15.9994 0 + 21923 WT1 7733 TIP3 H1 HT 0.417000 1.0080 0 + 21924 WT1 7733 TIP3 H2 HT 0.417000 1.0080 0 + 21925 WT1 7734 TIP3 OH2 OT -0.834000 15.9994 0 + 21926 WT1 7734 TIP3 H1 HT 0.417000 1.0080 0 + 21927 WT1 7734 TIP3 H2 HT 0.417000 1.0080 0 + 21928 WT1 7735 TIP3 OH2 OT -0.834000 15.9994 0 + 21929 WT1 7735 TIP3 H1 HT 0.417000 1.0080 0 + 21930 WT1 7735 TIP3 H2 HT 0.417000 1.0080 0 + 21931 WT1 7736 TIP3 OH2 OT -0.834000 15.9994 0 + 21932 WT1 7736 TIP3 H1 HT 0.417000 1.0080 0 + 21933 WT1 7736 TIP3 H2 HT 0.417000 1.0080 0 + 21934 WT1 7737 TIP3 OH2 OT -0.834000 15.9994 0 + 21935 WT1 7737 TIP3 H1 HT 0.417000 1.0080 0 + 21936 WT1 7737 TIP3 H2 HT 0.417000 1.0080 0 + 21937 WT1 7738 TIP3 OH2 OT -0.834000 15.9994 0 + 21938 WT1 7738 TIP3 H1 HT 0.417000 1.0080 0 + 21939 WT1 7738 TIP3 H2 HT 0.417000 1.0080 0 + 21940 WT1 7739 TIP3 OH2 OT -0.834000 15.9994 0 + 21941 WT1 7739 TIP3 H1 HT 0.417000 1.0080 0 + 21942 WT1 7739 TIP3 H2 HT 0.417000 1.0080 0 + 21943 WT1 7740 TIP3 OH2 OT -0.834000 15.9994 0 + 21944 WT1 7740 TIP3 H1 HT 0.417000 1.0080 0 + 21945 WT1 7740 TIP3 H2 HT 0.417000 1.0080 0 + 21946 WT1 7741 TIP3 OH2 OT -0.834000 15.9994 0 + 21947 WT1 7741 TIP3 H1 HT 0.417000 1.0080 0 + 21948 WT1 7741 TIP3 H2 HT 0.417000 1.0080 0 + 21949 WT1 7742 TIP3 OH2 OT -0.834000 15.9994 0 + 21950 WT1 7742 TIP3 H1 HT 0.417000 1.0080 0 + 21951 WT1 7742 TIP3 H2 HT 0.417000 1.0080 0 + 21952 WT1 7743 TIP3 OH2 OT -0.834000 15.9994 0 + 21953 WT1 7743 TIP3 H1 HT 0.417000 1.0080 0 + 21954 WT1 7743 TIP3 H2 HT 0.417000 1.0080 0 + 21955 WT1 7744 TIP3 OH2 OT -0.834000 15.9994 0 + 21956 WT1 7744 TIP3 H1 HT 0.417000 1.0080 0 + 21957 WT1 7744 TIP3 H2 HT 0.417000 1.0080 0 + 21958 WT1 7746 TIP3 OH2 OT -0.834000 15.9994 0 + 21959 WT1 7746 TIP3 H1 HT 0.417000 1.0080 0 + 21960 WT1 7746 TIP3 H2 HT 0.417000 1.0080 0 + 21961 WT1 7747 TIP3 OH2 OT -0.834000 15.9994 0 + 21962 WT1 7747 TIP3 H1 HT 0.417000 1.0080 0 + 21963 WT1 7747 TIP3 H2 HT 0.417000 1.0080 0 + 21964 WT1 7748 TIP3 OH2 OT -0.834000 15.9994 0 + 21965 WT1 7748 TIP3 H1 HT 0.417000 1.0080 0 + 21966 WT1 7748 TIP3 H2 HT 0.417000 1.0080 0 + 21967 WT1 7749 TIP3 OH2 OT -0.834000 15.9994 0 + 21968 WT1 7749 TIP3 H1 HT 0.417000 1.0080 0 + 21969 WT1 7749 TIP3 H2 HT 0.417000 1.0080 0 + 21970 WT1 7750 TIP3 OH2 OT -0.834000 15.9994 0 + 21971 WT1 7750 TIP3 H1 HT 0.417000 1.0080 0 + 21972 WT1 7750 TIP3 H2 HT 0.417000 1.0080 0 + 21973 WT1 7751 TIP3 OH2 OT -0.834000 15.9994 0 + 21974 WT1 7751 TIP3 H1 HT 0.417000 1.0080 0 + 21975 WT1 7751 TIP3 H2 HT 0.417000 1.0080 0 + 21976 WT1 7752 TIP3 OH2 OT -0.834000 15.9994 0 + 21977 WT1 7752 TIP3 H1 HT 0.417000 1.0080 0 + 21978 WT1 7752 TIP3 H2 HT 0.417000 1.0080 0 + 21979 WT1 7753 TIP3 OH2 OT -0.834000 15.9994 0 + 21980 WT1 7753 TIP3 H1 HT 0.417000 1.0080 0 + 21981 WT1 7753 TIP3 H2 HT 0.417000 1.0080 0 + 21982 WT1 7754 TIP3 OH2 OT -0.834000 15.9994 0 + 21983 WT1 7754 TIP3 H1 HT 0.417000 1.0080 0 + 21984 WT1 7754 TIP3 H2 HT 0.417000 1.0080 0 + 21985 WT1 7755 TIP3 OH2 OT -0.834000 15.9994 0 + 21986 WT1 7755 TIP3 H1 HT 0.417000 1.0080 0 + 21987 WT1 7755 TIP3 H2 HT 0.417000 1.0080 0 + 21988 WT1 7757 TIP3 OH2 OT -0.834000 15.9994 0 + 21989 WT1 7757 TIP3 H1 HT 0.417000 1.0080 0 + 21990 WT1 7757 TIP3 H2 HT 0.417000 1.0080 0 + 21991 WT1 7758 TIP3 OH2 OT -0.834000 15.9994 0 + 21992 WT1 7758 TIP3 H1 HT 0.417000 1.0080 0 + 21993 WT1 7758 TIP3 H2 HT 0.417000 1.0080 0 + 21994 WT1 7759 TIP3 OH2 OT -0.834000 15.9994 0 + 21995 WT1 7759 TIP3 H1 HT 0.417000 1.0080 0 + 21996 WT1 7759 TIP3 H2 HT 0.417000 1.0080 0 + 21997 WT1 7760 TIP3 OH2 OT -0.834000 15.9994 0 + 21998 WT1 7760 TIP3 H1 HT 0.417000 1.0080 0 + 21999 WT1 7760 TIP3 H2 HT 0.417000 1.0080 0 + 22000 WT1 7761 TIP3 OH2 OT -0.834000 15.9994 0 + 22001 WT1 7761 TIP3 H1 HT 0.417000 1.0080 0 + 22002 WT1 7761 TIP3 H2 HT 0.417000 1.0080 0 + 22003 WT1 7762 TIP3 OH2 OT -0.834000 15.9994 0 + 22004 WT1 7762 TIP3 H1 HT 0.417000 1.0080 0 + 22005 WT1 7762 TIP3 H2 HT 0.417000 1.0080 0 + 22006 WT1 7763 TIP3 OH2 OT -0.834000 15.9994 0 + 22007 WT1 7763 TIP3 H1 HT 0.417000 1.0080 0 + 22008 WT1 7763 TIP3 H2 HT 0.417000 1.0080 0 + 22009 WT1 7764 TIP3 OH2 OT -0.834000 15.9994 0 + 22010 WT1 7764 TIP3 H1 HT 0.417000 1.0080 0 + 22011 WT1 7764 TIP3 H2 HT 0.417000 1.0080 0 + 22012 WT1 7765 TIP3 OH2 OT -0.834000 15.9994 0 + 22013 WT1 7765 TIP3 H1 HT 0.417000 1.0080 0 + 22014 WT1 7765 TIP3 H2 HT 0.417000 1.0080 0 + 22015 WT1 7766 TIP3 OH2 OT -0.834000 15.9994 0 + 22016 WT1 7766 TIP3 H1 HT 0.417000 1.0080 0 + 22017 WT1 7766 TIP3 H2 HT 0.417000 1.0080 0 + 22018 WT1 7767 TIP3 OH2 OT -0.834000 15.9994 0 + 22019 WT1 7767 TIP3 H1 HT 0.417000 1.0080 0 + 22020 WT1 7767 TIP3 H2 HT 0.417000 1.0080 0 + 22021 WT1 7768 TIP3 OH2 OT -0.834000 15.9994 0 + 22022 WT1 7768 TIP3 H1 HT 0.417000 1.0080 0 + 22023 WT1 7768 TIP3 H2 HT 0.417000 1.0080 0 + 22024 WT1 7769 TIP3 OH2 OT -0.834000 15.9994 0 + 22025 WT1 7769 TIP3 H1 HT 0.417000 1.0080 0 + 22026 WT1 7769 TIP3 H2 HT 0.417000 1.0080 0 + 22027 WT1 7770 TIP3 OH2 OT -0.834000 15.9994 0 + 22028 WT1 7770 TIP3 H1 HT 0.417000 1.0080 0 + 22029 WT1 7770 TIP3 H2 HT 0.417000 1.0080 0 + 22030 WT1 7771 TIP3 OH2 OT -0.834000 15.9994 0 + 22031 WT1 7771 TIP3 H1 HT 0.417000 1.0080 0 + 22032 WT1 7771 TIP3 H2 HT 0.417000 1.0080 0 + 22033 WT1 7772 TIP3 OH2 OT -0.834000 15.9994 0 + 22034 WT1 7772 TIP3 H1 HT 0.417000 1.0080 0 + 22035 WT1 7772 TIP3 H2 HT 0.417000 1.0080 0 + 22036 WT1 7773 TIP3 OH2 OT -0.834000 15.9994 0 + 22037 WT1 7773 TIP3 H1 HT 0.417000 1.0080 0 + 22038 WT1 7773 TIP3 H2 HT 0.417000 1.0080 0 + 22039 WT1 7774 TIP3 OH2 OT -0.834000 15.9994 0 + 22040 WT1 7774 TIP3 H1 HT 0.417000 1.0080 0 + 22041 WT1 7774 TIP3 H2 HT 0.417000 1.0080 0 + 22042 WT1 7775 TIP3 OH2 OT -0.834000 15.9994 0 + 22043 WT1 7775 TIP3 H1 HT 0.417000 1.0080 0 + 22044 WT1 7775 TIP3 H2 HT 0.417000 1.0080 0 + 22045 WT1 7776 TIP3 OH2 OT -0.834000 15.9994 0 + 22046 WT1 7776 TIP3 H1 HT 0.417000 1.0080 0 + 22047 WT1 7776 TIP3 H2 HT 0.417000 1.0080 0 + 22048 WT1 7778 TIP3 OH2 OT -0.834000 15.9994 0 + 22049 WT1 7778 TIP3 H1 HT 0.417000 1.0080 0 + 22050 WT1 7778 TIP3 H2 HT 0.417000 1.0080 0 + 22051 WT1 7779 TIP3 OH2 OT -0.834000 15.9994 0 + 22052 WT1 7779 TIP3 H1 HT 0.417000 1.0080 0 + 22053 WT1 7779 TIP3 H2 HT 0.417000 1.0080 0 + 22054 WT1 7780 TIP3 OH2 OT -0.834000 15.9994 0 + 22055 WT1 7780 TIP3 H1 HT 0.417000 1.0080 0 + 22056 WT1 7780 TIP3 H2 HT 0.417000 1.0080 0 + 22057 WT1 7781 TIP3 OH2 OT -0.834000 15.9994 0 + 22058 WT1 7781 TIP3 H1 HT 0.417000 1.0080 0 + 22059 WT1 7781 TIP3 H2 HT 0.417000 1.0080 0 + 22060 WT1 7782 TIP3 OH2 OT -0.834000 15.9994 0 + 22061 WT1 7782 TIP3 H1 HT 0.417000 1.0080 0 + 22062 WT1 7782 TIP3 H2 HT 0.417000 1.0080 0 + 22063 WT1 7783 TIP3 OH2 OT -0.834000 15.9994 0 + 22064 WT1 7783 TIP3 H1 HT 0.417000 1.0080 0 + 22065 WT1 7783 TIP3 H2 HT 0.417000 1.0080 0 + 22066 WT1 7784 TIP3 OH2 OT -0.834000 15.9994 0 + 22067 WT1 7784 TIP3 H1 HT 0.417000 1.0080 0 + 22068 WT1 7784 TIP3 H2 HT 0.417000 1.0080 0 + 22069 WT1 7785 TIP3 OH2 OT -0.834000 15.9994 0 + 22070 WT1 7785 TIP3 H1 HT 0.417000 1.0080 0 + 22071 WT1 7785 TIP3 H2 HT 0.417000 1.0080 0 + 22072 WT1 7786 TIP3 OH2 OT -0.834000 15.9994 0 + 22073 WT1 7786 TIP3 H1 HT 0.417000 1.0080 0 + 22074 WT1 7786 TIP3 H2 HT 0.417000 1.0080 0 + 22075 WT1 7787 TIP3 OH2 OT -0.834000 15.9994 0 + 22076 WT1 7787 TIP3 H1 HT 0.417000 1.0080 0 + 22077 WT1 7787 TIP3 H2 HT 0.417000 1.0080 0 + 22078 WT1 7788 TIP3 OH2 OT -0.834000 15.9994 0 + 22079 WT1 7788 TIP3 H1 HT 0.417000 1.0080 0 + 22080 WT1 7788 TIP3 H2 HT 0.417000 1.0080 0 + 22081 WT1 7789 TIP3 OH2 OT -0.834000 15.9994 0 + 22082 WT1 7789 TIP3 H1 HT 0.417000 1.0080 0 + 22083 WT1 7789 TIP3 H2 HT 0.417000 1.0080 0 + 22084 WT1 7790 TIP3 OH2 OT -0.834000 15.9994 0 + 22085 WT1 7790 TIP3 H1 HT 0.417000 1.0080 0 + 22086 WT1 7790 TIP3 H2 HT 0.417000 1.0080 0 + 22087 WT1 7791 TIP3 OH2 OT -0.834000 15.9994 0 + 22088 WT1 7791 TIP3 H1 HT 0.417000 1.0080 0 + 22089 WT1 7791 TIP3 H2 HT 0.417000 1.0080 0 + 22090 WT1 7792 TIP3 OH2 OT -0.834000 15.9994 0 + 22091 WT1 7792 TIP3 H1 HT 0.417000 1.0080 0 + 22092 WT1 7792 TIP3 H2 HT 0.417000 1.0080 0 + 22093 WT1 7793 TIP3 OH2 OT -0.834000 15.9994 0 + 22094 WT1 7793 TIP3 H1 HT 0.417000 1.0080 0 + 22095 WT1 7793 TIP3 H2 HT 0.417000 1.0080 0 + 22096 WT1 7794 TIP3 OH2 OT -0.834000 15.9994 0 + 22097 WT1 7794 TIP3 H1 HT 0.417000 1.0080 0 + 22098 WT1 7794 TIP3 H2 HT 0.417000 1.0080 0 + 22099 WT1 7796 TIP3 OH2 OT -0.834000 15.9994 0 + 22100 WT1 7796 TIP3 H1 HT 0.417000 1.0080 0 + 22101 WT1 7796 TIP3 H2 HT 0.417000 1.0080 0 + 22102 WT1 7797 TIP3 OH2 OT -0.834000 15.9994 0 + 22103 WT1 7797 TIP3 H1 HT 0.417000 1.0080 0 + 22104 WT1 7797 TIP3 H2 HT 0.417000 1.0080 0 + 22105 WT1 7798 TIP3 OH2 OT -0.834000 15.9994 0 + 22106 WT1 7798 TIP3 H1 HT 0.417000 1.0080 0 + 22107 WT1 7798 TIP3 H2 HT 0.417000 1.0080 0 + 22108 WT1 7799 TIP3 OH2 OT -0.834000 15.9994 0 + 22109 WT1 7799 TIP3 H1 HT 0.417000 1.0080 0 + 22110 WT1 7799 TIP3 H2 HT 0.417000 1.0080 0 + 22111 WT1 7800 TIP3 OH2 OT -0.834000 15.9994 0 + 22112 WT1 7800 TIP3 H1 HT 0.417000 1.0080 0 + 22113 WT1 7800 TIP3 H2 HT 0.417000 1.0080 0 + 22114 WT1 7801 TIP3 OH2 OT -0.834000 15.9994 0 + 22115 WT1 7801 TIP3 H1 HT 0.417000 1.0080 0 + 22116 WT1 7801 TIP3 H2 HT 0.417000 1.0080 0 + 22117 WT1 7802 TIP3 OH2 OT -0.834000 15.9994 0 + 22118 WT1 7802 TIP3 H1 HT 0.417000 1.0080 0 + 22119 WT1 7802 TIP3 H2 HT 0.417000 1.0080 0 + 22120 WT1 7803 TIP3 OH2 OT -0.834000 15.9994 0 + 22121 WT1 7803 TIP3 H1 HT 0.417000 1.0080 0 + 22122 WT1 7803 TIP3 H2 HT 0.417000 1.0080 0 + 22123 WT1 7804 TIP3 OH2 OT -0.834000 15.9994 0 + 22124 WT1 7804 TIP3 H1 HT 0.417000 1.0080 0 + 22125 WT1 7804 TIP3 H2 HT 0.417000 1.0080 0 + 22126 WT1 7805 TIP3 OH2 OT -0.834000 15.9994 0 + 22127 WT1 7805 TIP3 H1 HT 0.417000 1.0080 0 + 22128 WT1 7805 TIP3 H2 HT 0.417000 1.0080 0 + 22129 WT1 7807 TIP3 OH2 OT -0.834000 15.9994 0 + 22130 WT1 7807 TIP3 H1 HT 0.417000 1.0080 0 + 22131 WT1 7807 TIP3 H2 HT 0.417000 1.0080 0 + 22132 WT1 7808 TIP3 OH2 OT -0.834000 15.9994 0 + 22133 WT1 7808 TIP3 H1 HT 0.417000 1.0080 0 + 22134 WT1 7808 TIP3 H2 HT 0.417000 1.0080 0 + 22135 WT1 7809 TIP3 OH2 OT -0.834000 15.9994 0 + 22136 WT1 7809 TIP3 H1 HT 0.417000 1.0080 0 + 22137 WT1 7809 TIP3 H2 HT 0.417000 1.0080 0 + 22138 WT1 7810 TIP3 OH2 OT -0.834000 15.9994 0 + 22139 WT1 7810 TIP3 H1 HT 0.417000 1.0080 0 + 22140 WT1 7810 TIP3 H2 HT 0.417000 1.0080 0 + 22141 WT1 7811 TIP3 OH2 OT -0.834000 15.9994 0 + 22142 WT1 7811 TIP3 H1 HT 0.417000 1.0080 0 + 22143 WT1 7811 TIP3 H2 HT 0.417000 1.0080 0 + 22144 WT1 7812 TIP3 OH2 OT -0.834000 15.9994 0 + 22145 WT1 7812 TIP3 H1 HT 0.417000 1.0080 0 + 22146 WT1 7812 TIP3 H2 HT 0.417000 1.0080 0 + 22147 WT1 7813 TIP3 OH2 OT -0.834000 15.9994 0 + 22148 WT1 7813 TIP3 H1 HT 0.417000 1.0080 0 + 22149 WT1 7813 TIP3 H2 HT 0.417000 1.0080 0 + 22150 WT1 7814 TIP3 OH2 OT -0.834000 15.9994 0 + 22151 WT1 7814 TIP3 H1 HT 0.417000 1.0080 0 + 22152 WT1 7814 TIP3 H2 HT 0.417000 1.0080 0 + 22153 WT1 7815 TIP3 OH2 OT -0.834000 15.9994 0 + 22154 WT1 7815 TIP3 H1 HT 0.417000 1.0080 0 + 22155 WT1 7815 TIP3 H2 HT 0.417000 1.0080 0 + 22156 WT1 7816 TIP3 OH2 OT -0.834000 15.9994 0 + 22157 WT1 7816 TIP3 H1 HT 0.417000 1.0080 0 + 22158 WT1 7816 TIP3 H2 HT 0.417000 1.0080 0 + 22159 WT1 7817 TIP3 OH2 OT -0.834000 15.9994 0 + 22160 WT1 7817 TIP3 H1 HT 0.417000 1.0080 0 + 22161 WT1 7817 TIP3 H2 HT 0.417000 1.0080 0 + 22162 WT1 7818 TIP3 OH2 OT -0.834000 15.9994 0 + 22163 WT1 7818 TIP3 H1 HT 0.417000 1.0080 0 + 22164 WT1 7818 TIP3 H2 HT 0.417000 1.0080 0 + 22165 WT1 7819 TIP3 OH2 OT -0.834000 15.9994 0 + 22166 WT1 7819 TIP3 H1 HT 0.417000 1.0080 0 + 22167 WT1 7819 TIP3 H2 HT 0.417000 1.0080 0 + 22168 WT1 7820 TIP3 OH2 OT -0.834000 15.9994 0 + 22169 WT1 7820 TIP3 H1 HT 0.417000 1.0080 0 + 22170 WT1 7820 TIP3 H2 HT 0.417000 1.0080 0 + 22171 WT1 7821 TIP3 OH2 OT -0.834000 15.9994 0 + 22172 WT1 7821 TIP3 H1 HT 0.417000 1.0080 0 + 22173 WT1 7821 TIP3 H2 HT 0.417000 1.0080 0 + 22174 WT1 7822 TIP3 OH2 OT -0.834000 15.9994 0 + 22175 WT1 7822 TIP3 H1 HT 0.417000 1.0080 0 + 22176 WT1 7822 TIP3 H2 HT 0.417000 1.0080 0 + 22177 WT1 7823 TIP3 OH2 OT -0.834000 15.9994 0 + 22178 WT1 7823 TIP3 H1 HT 0.417000 1.0080 0 + 22179 WT1 7823 TIP3 H2 HT 0.417000 1.0080 0 + 22180 WT1 7824 TIP3 OH2 OT -0.834000 15.9994 0 + 22181 WT1 7824 TIP3 H1 HT 0.417000 1.0080 0 + 22182 WT1 7824 TIP3 H2 HT 0.417000 1.0080 0 + 22183 WT1 7825 TIP3 OH2 OT -0.834000 15.9994 0 + 22184 WT1 7825 TIP3 H1 HT 0.417000 1.0080 0 + 22185 WT1 7825 TIP3 H2 HT 0.417000 1.0080 0 + 22186 WT1 7826 TIP3 OH2 OT -0.834000 15.9994 0 + 22187 WT1 7826 TIP3 H1 HT 0.417000 1.0080 0 + 22188 WT1 7826 TIP3 H2 HT 0.417000 1.0080 0 + 22189 WT1 7827 TIP3 OH2 OT -0.834000 15.9994 0 + 22190 WT1 7827 TIP3 H1 HT 0.417000 1.0080 0 + 22191 WT1 7827 TIP3 H2 HT 0.417000 1.0080 0 + 22192 WT1 7828 TIP3 OH2 OT -0.834000 15.9994 0 + 22193 WT1 7828 TIP3 H1 HT 0.417000 1.0080 0 + 22194 WT1 7828 TIP3 H2 HT 0.417000 1.0080 0 + 22195 WT1 7829 TIP3 OH2 OT -0.834000 15.9994 0 + 22196 WT1 7829 TIP3 H1 HT 0.417000 1.0080 0 + 22197 WT1 7829 TIP3 H2 HT 0.417000 1.0080 0 + 22198 WT1 7830 TIP3 OH2 OT -0.834000 15.9994 0 + 22199 WT1 7830 TIP3 H1 HT 0.417000 1.0080 0 + 22200 WT1 7830 TIP3 H2 HT 0.417000 1.0080 0 + 22201 WT1 7831 TIP3 OH2 OT -0.834000 15.9994 0 + 22202 WT1 7831 TIP3 H1 HT 0.417000 1.0080 0 + 22203 WT1 7831 TIP3 H2 HT 0.417000 1.0080 0 + 22204 WT1 7832 TIP3 OH2 OT -0.834000 15.9994 0 + 22205 WT1 7832 TIP3 H1 HT 0.417000 1.0080 0 + 22206 WT1 7832 TIP3 H2 HT 0.417000 1.0080 0 + 22207 WT1 7833 TIP3 OH2 OT -0.834000 15.9994 0 + 22208 WT1 7833 TIP3 H1 HT 0.417000 1.0080 0 + 22209 WT1 7833 TIP3 H2 HT 0.417000 1.0080 0 + 22210 WT1 7834 TIP3 OH2 OT -0.834000 15.9994 0 + 22211 WT1 7834 TIP3 H1 HT 0.417000 1.0080 0 + 22212 WT1 7834 TIP3 H2 HT 0.417000 1.0080 0 + 22213 WT1 7835 TIP3 OH2 OT -0.834000 15.9994 0 + 22214 WT1 7835 TIP3 H1 HT 0.417000 1.0080 0 + 22215 WT1 7835 TIP3 H2 HT 0.417000 1.0080 0 + 22216 WT1 7836 TIP3 OH2 OT -0.834000 15.9994 0 + 22217 WT1 7836 TIP3 H1 HT 0.417000 1.0080 0 + 22218 WT1 7836 TIP3 H2 HT 0.417000 1.0080 0 + 22219 WT1 7837 TIP3 OH2 OT -0.834000 15.9994 0 + 22220 WT1 7837 TIP3 H1 HT 0.417000 1.0080 0 + 22221 WT1 7837 TIP3 H2 HT 0.417000 1.0080 0 + 22222 WT1 7838 TIP3 OH2 OT -0.834000 15.9994 0 + 22223 WT1 7838 TIP3 H1 HT 0.417000 1.0080 0 + 22224 WT1 7838 TIP3 H2 HT 0.417000 1.0080 0 + 22225 WT1 7839 TIP3 OH2 OT -0.834000 15.9994 0 + 22226 WT1 7839 TIP3 H1 HT 0.417000 1.0080 0 + 22227 WT1 7839 TIP3 H2 HT 0.417000 1.0080 0 + 22228 WT1 7840 TIP3 OH2 OT -0.834000 15.9994 0 + 22229 WT1 7840 TIP3 H1 HT 0.417000 1.0080 0 + 22230 WT1 7840 TIP3 H2 HT 0.417000 1.0080 0 + 22231 WT1 7841 TIP3 OH2 OT -0.834000 15.9994 0 + 22232 WT1 7841 TIP3 H1 HT 0.417000 1.0080 0 + 22233 WT1 7841 TIP3 H2 HT 0.417000 1.0080 0 + 22234 WT1 7842 TIP3 OH2 OT -0.834000 15.9994 0 + 22235 WT1 7842 TIP3 H1 HT 0.417000 1.0080 0 + 22236 WT1 7842 TIP3 H2 HT 0.417000 1.0080 0 + 22237 WT1 7843 TIP3 OH2 OT -0.834000 15.9994 0 + 22238 WT1 7843 TIP3 H1 HT 0.417000 1.0080 0 + 22239 WT1 7843 TIP3 H2 HT 0.417000 1.0080 0 + 22240 WT1 7844 TIP3 OH2 OT -0.834000 15.9994 0 + 22241 WT1 7844 TIP3 H1 HT 0.417000 1.0080 0 + 22242 WT1 7844 TIP3 H2 HT 0.417000 1.0080 0 + 22243 WT1 7845 TIP3 OH2 OT -0.834000 15.9994 0 + 22244 WT1 7845 TIP3 H1 HT 0.417000 1.0080 0 + 22245 WT1 7845 TIP3 H2 HT 0.417000 1.0080 0 + 22246 WT1 7846 TIP3 OH2 OT -0.834000 15.9994 0 + 22247 WT1 7846 TIP3 H1 HT 0.417000 1.0080 0 + 22248 WT1 7846 TIP3 H2 HT 0.417000 1.0080 0 + 22249 WT1 7847 TIP3 OH2 OT -0.834000 15.9994 0 + 22250 WT1 7847 TIP3 H1 HT 0.417000 1.0080 0 + 22251 WT1 7847 TIP3 H2 HT 0.417000 1.0080 0 + 22252 WT1 7849 TIP3 OH2 OT -0.834000 15.9994 0 + 22253 WT1 7849 TIP3 H1 HT 0.417000 1.0080 0 + 22254 WT1 7849 TIP3 H2 HT 0.417000 1.0080 0 + 22255 WT1 7850 TIP3 OH2 OT -0.834000 15.9994 0 + 22256 WT1 7850 TIP3 H1 HT 0.417000 1.0080 0 + 22257 WT1 7850 TIP3 H2 HT 0.417000 1.0080 0 + 22258 WT1 7851 TIP3 OH2 OT -0.834000 15.9994 0 + 22259 WT1 7851 TIP3 H1 HT 0.417000 1.0080 0 + 22260 WT1 7851 TIP3 H2 HT 0.417000 1.0080 0 + 22261 WT1 7852 TIP3 OH2 OT -0.834000 15.9994 0 + 22262 WT1 7852 TIP3 H1 HT 0.417000 1.0080 0 + 22263 WT1 7852 TIP3 H2 HT 0.417000 1.0080 0 + 22264 WT1 7853 TIP3 OH2 OT -0.834000 15.9994 0 + 22265 WT1 7853 TIP3 H1 HT 0.417000 1.0080 0 + 22266 WT1 7853 TIP3 H2 HT 0.417000 1.0080 0 + 22267 WT1 7854 TIP3 OH2 OT -0.834000 15.9994 0 + 22268 WT1 7854 TIP3 H1 HT 0.417000 1.0080 0 + 22269 WT1 7854 TIP3 H2 HT 0.417000 1.0080 0 + 22270 WT1 7856 TIP3 OH2 OT -0.834000 15.9994 0 + 22271 WT1 7856 TIP3 H1 HT 0.417000 1.0080 0 + 22272 WT1 7856 TIP3 H2 HT 0.417000 1.0080 0 + 22273 WT1 7857 TIP3 OH2 OT -0.834000 15.9994 0 + 22274 WT1 7857 TIP3 H1 HT 0.417000 1.0080 0 + 22275 WT1 7857 TIP3 H2 HT 0.417000 1.0080 0 + 22276 WT1 7858 TIP3 OH2 OT -0.834000 15.9994 0 + 22277 WT1 7858 TIP3 H1 HT 0.417000 1.0080 0 + 22278 WT1 7858 TIP3 H2 HT 0.417000 1.0080 0 + 22279 WT1 7859 TIP3 OH2 OT -0.834000 15.9994 0 + 22280 WT1 7859 TIP3 H1 HT 0.417000 1.0080 0 + 22281 WT1 7859 TIP3 H2 HT 0.417000 1.0080 0 + 22282 WT1 7860 TIP3 OH2 OT -0.834000 15.9994 0 + 22283 WT1 7860 TIP3 H1 HT 0.417000 1.0080 0 + 22284 WT1 7860 TIP3 H2 HT 0.417000 1.0080 0 + 22285 WT1 7861 TIP3 OH2 OT -0.834000 15.9994 0 + 22286 WT1 7861 TIP3 H1 HT 0.417000 1.0080 0 + 22287 WT1 7861 TIP3 H2 HT 0.417000 1.0080 0 + 22288 WT1 7862 TIP3 OH2 OT -0.834000 15.9994 0 + 22289 WT1 7862 TIP3 H1 HT 0.417000 1.0080 0 + 22290 WT1 7862 TIP3 H2 HT 0.417000 1.0080 0 + 22291 WT1 7863 TIP3 OH2 OT -0.834000 15.9994 0 + 22292 WT1 7863 TIP3 H1 HT 0.417000 1.0080 0 + 22293 WT1 7863 TIP3 H2 HT 0.417000 1.0080 0 + 22294 WT1 7864 TIP3 OH2 OT -0.834000 15.9994 0 + 22295 WT1 7864 TIP3 H1 HT 0.417000 1.0080 0 + 22296 WT1 7864 TIP3 H2 HT 0.417000 1.0080 0 + 22297 WT1 7865 TIP3 OH2 OT -0.834000 15.9994 0 + 22298 WT1 7865 TIP3 H1 HT 0.417000 1.0080 0 + 22299 WT1 7865 TIP3 H2 HT 0.417000 1.0080 0 + 22300 WT1 7866 TIP3 OH2 OT -0.834000 15.9994 0 + 22301 WT1 7866 TIP3 H1 HT 0.417000 1.0080 0 + 22302 WT1 7866 TIP3 H2 HT 0.417000 1.0080 0 + 22303 WT1 7867 TIP3 OH2 OT -0.834000 15.9994 0 + 22304 WT1 7867 TIP3 H1 HT 0.417000 1.0080 0 + 22305 WT1 7867 TIP3 H2 HT 0.417000 1.0080 0 + 22306 WT1 7868 TIP3 OH2 OT -0.834000 15.9994 0 + 22307 WT1 7868 TIP3 H1 HT 0.417000 1.0080 0 + 22308 WT1 7868 TIP3 H2 HT 0.417000 1.0080 0 + 22309 WT1 7869 TIP3 OH2 OT -0.834000 15.9994 0 + 22310 WT1 7869 TIP3 H1 HT 0.417000 1.0080 0 + 22311 WT1 7869 TIP3 H2 HT 0.417000 1.0080 0 + 22312 WT1 7870 TIP3 OH2 OT -0.834000 15.9994 0 + 22313 WT1 7870 TIP3 H1 HT 0.417000 1.0080 0 + 22314 WT1 7870 TIP3 H2 HT 0.417000 1.0080 0 + 22315 WT1 7871 TIP3 OH2 OT -0.834000 15.9994 0 + 22316 WT1 7871 TIP3 H1 HT 0.417000 1.0080 0 + 22317 WT1 7871 TIP3 H2 HT 0.417000 1.0080 0 + 22318 WT1 7872 TIP3 OH2 OT -0.834000 15.9994 0 + 22319 WT1 7872 TIP3 H1 HT 0.417000 1.0080 0 + 22320 WT1 7872 TIP3 H2 HT 0.417000 1.0080 0 + 22321 WT1 7875 TIP3 OH2 OT -0.834000 15.9994 0 + 22322 WT1 7875 TIP3 H1 HT 0.417000 1.0080 0 + 22323 WT1 7875 TIP3 H2 HT 0.417000 1.0080 0 + 22324 WT1 7879 TIP3 OH2 OT -0.834000 15.9994 0 + 22325 WT1 7879 TIP3 H1 HT 0.417000 1.0080 0 + 22326 WT1 7879 TIP3 H2 HT 0.417000 1.0080 0 + 22327 WT1 7880 TIP3 OH2 OT -0.834000 15.9994 0 + 22328 WT1 7880 TIP3 H1 HT 0.417000 1.0080 0 + 22329 WT1 7880 TIP3 H2 HT 0.417000 1.0080 0 + 22330 WT1 7881 TIP3 OH2 OT -0.834000 15.9994 0 + 22331 WT1 7881 TIP3 H1 HT 0.417000 1.0080 0 + 22332 WT1 7881 TIP3 H2 HT 0.417000 1.0080 0 + 22333 WT1 7882 TIP3 OH2 OT -0.834000 15.9994 0 + 22334 WT1 7882 TIP3 H1 HT 0.417000 1.0080 0 + 22335 WT1 7882 TIP3 H2 HT 0.417000 1.0080 0 + 22336 WT1 7883 TIP3 OH2 OT -0.834000 15.9994 0 + 22337 WT1 7883 TIP3 H1 HT 0.417000 1.0080 0 + 22338 WT1 7883 TIP3 H2 HT 0.417000 1.0080 0 + 22339 WT1 7884 TIP3 OH2 OT -0.834000 15.9994 0 + 22340 WT1 7884 TIP3 H1 HT 0.417000 1.0080 0 + 22341 WT1 7884 TIP3 H2 HT 0.417000 1.0080 0 + 22342 WT1 7885 TIP3 OH2 OT -0.834000 15.9994 0 + 22343 WT1 7885 TIP3 H1 HT 0.417000 1.0080 0 + 22344 WT1 7885 TIP3 H2 HT 0.417000 1.0080 0 + 22345 WT1 7886 TIP3 OH2 OT -0.834000 15.9994 0 + 22346 WT1 7886 TIP3 H1 HT 0.417000 1.0080 0 + 22347 WT1 7886 TIP3 H2 HT 0.417000 1.0080 0 + 22348 WT1 7887 TIP3 OH2 OT -0.834000 15.9994 0 + 22349 WT1 7887 TIP3 H1 HT 0.417000 1.0080 0 + 22350 WT1 7887 TIP3 H2 HT 0.417000 1.0080 0 + 22351 WT1 7888 TIP3 OH2 OT -0.834000 15.9994 0 + 22352 WT1 7888 TIP3 H1 HT 0.417000 1.0080 0 + 22353 WT1 7888 TIP3 H2 HT 0.417000 1.0080 0 + 22354 WT1 7889 TIP3 OH2 OT -0.834000 15.9994 0 + 22355 WT1 7889 TIP3 H1 HT 0.417000 1.0080 0 + 22356 WT1 7889 TIP3 H2 HT 0.417000 1.0080 0 + 22357 WT1 7890 TIP3 OH2 OT -0.834000 15.9994 0 + 22358 WT1 7890 TIP3 H1 HT 0.417000 1.0080 0 + 22359 WT1 7890 TIP3 H2 HT 0.417000 1.0080 0 + 22360 WT1 7891 TIP3 OH2 OT -0.834000 15.9994 0 + 22361 WT1 7891 TIP3 H1 HT 0.417000 1.0080 0 + 22362 WT1 7891 TIP3 H2 HT 0.417000 1.0080 0 + 22363 WT1 7892 TIP3 OH2 OT -0.834000 15.9994 0 + 22364 WT1 7892 TIP3 H1 HT 0.417000 1.0080 0 + 22365 WT1 7892 TIP3 H2 HT 0.417000 1.0080 0 + 22366 WT1 7893 TIP3 OH2 OT -0.834000 15.9994 0 + 22367 WT1 7893 TIP3 H1 HT 0.417000 1.0080 0 + 22368 WT1 7893 TIP3 H2 HT 0.417000 1.0080 0 + 22369 WT1 7895 TIP3 OH2 OT -0.834000 15.9994 0 + 22370 WT1 7895 TIP3 H1 HT 0.417000 1.0080 0 + 22371 WT1 7895 TIP3 H2 HT 0.417000 1.0080 0 + 22372 WT1 7896 TIP3 OH2 OT -0.834000 15.9994 0 + 22373 WT1 7896 TIP3 H1 HT 0.417000 1.0080 0 + 22374 WT1 7896 TIP3 H2 HT 0.417000 1.0080 0 + 22375 WT1 7897 TIP3 OH2 OT -0.834000 15.9994 0 + 22376 WT1 7897 TIP3 H1 HT 0.417000 1.0080 0 + 22377 WT1 7897 TIP3 H2 HT 0.417000 1.0080 0 + 22378 WT1 7899 TIP3 OH2 OT -0.834000 15.9994 0 + 22379 WT1 7899 TIP3 H1 HT 0.417000 1.0080 0 + 22380 WT1 7899 TIP3 H2 HT 0.417000 1.0080 0 + 22381 WT1 7900 TIP3 OH2 OT -0.834000 15.9994 0 + 22382 WT1 7900 TIP3 H1 HT 0.417000 1.0080 0 + 22383 WT1 7900 TIP3 H2 HT 0.417000 1.0080 0 + 22384 WT1 7901 TIP3 OH2 OT -0.834000 15.9994 0 + 22385 WT1 7901 TIP3 H1 HT 0.417000 1.0080 0 + 22386 WT1 7901 TIP3 H2 HT 0.417000 1.0080 0 + 22387 WT1 7902 TIP3 OH2 OT -0.834000 15.9994 0 + 22388 WT1 7902 TIP3 H1 HT 0.417000 1.0080 0 + 22389 WT1 7902 TIP3 H2 HT 0.417000 1.0080 0 + 22390 WT1 7903 TIP3 OH2 OT -0.834000 15.9994 0 + 22391 WT1 7903 TIP3 H1 HT 0.417000 1.0080 0 + 22392 WT1 7903 TIP3 H2 HT 0.417000 1.0080 0 + 22393 WT1 7904 TIP3 OH2 OT -0.834000 15.9994 0 + 22394 WT1 7904 TIP3 H1 HT 0.417000 1.0080 0 + 22395 WT1 7904 TIP3 H2 HT 0.417000 1.0080 0 + 22396 WT1 7905 TIP3 OH2 OT -0.834000 15.9994 0 + 22397 WT1 7905 TIP3 H1 HT 0.417000 1.0080 0 + 22398 WT1 7905 TIP3 H2 HT 0.417000 1.0080 0 + 22399 WT1 7906 TIP3 OH2 OT -0.834000 15.9994 0 + 22400 WT1 7906 TIP3 H1 HT 0.417000 1.0080 0 + 22401 WT1 7906 TIP3 H2 HT 0.417000 1.0080 0 + 22402 WT1 7907 TIP3 OH2 OT -0.834000 15.9994 0 + 22403 WT1 7907 TIP3 H1 HT 0.417000 1.0080 0 + 22404 WT1 7907 TIP3 H2 HT 0.417000 1.0080 0 + 22405 WT1 7908 TIP3 OH2 OT -0.834000 15.9994 0 + 22406 WT1 7908 TIP3 H1 HT 0.417000 1.0080 0 + 22407 WT1 7908 TIP3 H2 HT 0.417000 1.0080 0 + 22408 WT1 7909 TIP3 OH2 OT -0.834000 15.9994 0 + 22409 WT1 7909 TIP3 H1 HT 0.417000 1.0080 0 + 22410 WT1 7909 TIP3 H2 HT 0.417000 1.0080 0 + 22411 WT1 7911 TIP3 OH2 OT -0.834000 15.9994 0 + 22412 WT1 7911 TIP3 H1 HT 0.417000 1.0080 0 + 22413 WT1 7911 TIP3 H2 HT 0.417000 1.0080 0 + 22414 WT1 7912 TIP3 OH2 OT -0.834000 15.9994 0 + 22415 WT1 7912 TIP3 H1 HT 0.417000 1.0080 0 + 22416 WT1 7912 TIP3 H2 HT 0.417000 1.0080 0 + 22417 WT1 7913 TIP3 OH2 OT -0.834000 15.9994 0 + 22418 WT1 7913 TIP3 H1 HT 0.417000 1.0080 0 + 22419 WT1 7913 TIP3 H2 HT 0.417000 1.0080 0 + 22420 WT1 7914 TIP3 OH2 OT -0.834000 15.9994 0 + 22421 WT1 7914 TIP3 H1 HT 0.417000 1.0080 0 + 22422 WT1 7914 TIP3 H2 HT 0.417000 1.0080 0 + 22423 WT1 7915 TIP3 OH2 OT -0.834000 15.9994 0 + 22424 WT1 7915 TIP3 H1 HT 0.417000 1.0080 0 + 22425 WT1 7915 TIP3 H2 HT 0.417000 1.0080 0 + 22426 WT1 7916 TIP3 OH2 OT -0.834000 15.9994 0 + 22427 WT1 7916 TIP3 H1 HT 0.417000 1.0080 0 + 22428 WT1 7916 TIP3 H2 HT 0.417000 1.0080 0 + 22429 WT1 7917 TIP3 OH2 OT -0.834000 15.9994 0 + 22430 WT1 7917 TIP3 H1 HT 0.417000 1.0080 0 + 22431 WT1 7917 TIP3 H2 HT 0.417000 1.0080 0 + 22432 WT1 7918 TIP3 OH2 OT -0.834000 15.9994 0 + 22433 WT1 7918 TIP3 H1 HT 0.417000 1.0080 0 + 22434 WT1 7918 TIP3 H2 HT 0.417000 1.0080 0 + 22435 WT1 7919 TIP3 OH2 OT -0.834000 15.9994 0 + 22436 WT1 7919 TIP3 H1 HT 0.417000 1.0080 0 + 22437 WT1 7919 TIP3 H2 HT 0.417000 1.0080 0 + 22438 WT1 7920 TIP3 OH2 OT -0.834000 15.9994 0 + 22439 WT1 7920 TIP3 H1 HT 0.417000 1.0080 0 + 22440 WT1 7920 TIP3 H2 HT 0.417000 1.0080 0 + 22441 WT1 7921 TIP3 OH2 OT -0.834000 15.9994 0 + 22442 WT1 7921 TIP3 H1 HT 0.417000 1.0080 0 + 22443 WT1 7921 TIP3 H2 HT 0.417000 1.0080 0 + 22444 WT1 7922 TIP3 OH2 OT -0.834000 15.9994 0 + 22445 WT1 7922 TIP3 H1 HT 0.417000 1.0080 0 + 22446 WT1 7922 TIP3 H2 HT 0.417000 1.0080 0 + 22447 WT1 7923 TIP3 OH2 OT -0.834000 15.9994 0 + 22448 WT1 7923 TIP3 H1 HT 0.417000 1.0080 0 + 22449 WT1 7923 TIP3 H2 HT 0.417000 1.0080 0 + 22450 WT1 7924 TIP3 OH2 OT -0.834000 15.9994 0 + 22451 WT1 7924 TIP3 H1 HT 0.417000 1.0080 0 + 22452 WT1 7924 TIP3 H2 HT 0.417000 1.0080 0 + 22453 WT1 7925 TIP3 OH2 OT -0.834000 15.9994 0 + 22454 WT1 7925 TIP3 H1 HT 0.417000 1.0080 0 + 22455 WT1 7925 TIP3 H2 HT 0.417000 1.0080 0 + 22456 WT1 7926 TIP3 OH2 OT -0.834000 15.9994 0 + 22457 WT1 7926 TIP3 H1 HT 0.417000 1.0080 0 + 22458 WT1 7926 TIP3 H2 HT 0.417000 1.0080 0 + 22459 WT1 7927 TIP3 OH2 OT -0.834000 15.9994 0 + 22460 WT1 7927 TIP3 H1 HT 0.417000 1.0080 0 + 22461 WT1 7927 TIP3 H2 HT 0.417000 1.0080 0 + 22462 WT1 7928 TIP3 OH2 OT -0.834000 15.9994 0 + 22463 WT1 7928 TIP3 H1 HT 0.417000 1.0080 0 + 22464 WT1 7928 TIP3 H2 HT 0.417000 1.0080 0 + 22465 WT1 7929 TIP3 OH2 OT -0.834000 15.9994 0 + 22466 WT1 7929 TIP3 H1 HT 0.417000 1.0080 0 + 22467 WT1 7929 TIP3 H2 HT 0.417000 1.0080 0 + 22468 WT1 7930 TIP3 OH2 OT -0.834000 15.9994 0 + 22469 WT1 7930 TIP3 H1 HT 0.417000 1.0080 0 + 22470 WT1 7930 TIP3 H2 HT 0.417000 1.0080 0 + 22471 WT1 7931 TIP3 OH2 OT -0.834000 15.9994 0 + 22472 WT1 7931 TIP3 H1 HT 0.417000 1.0080 0 + 22473 WT1 7931 TIP3 H2 HT 0.417000 1.0080 0 + 22474 WT1 7932 TIP3 OH2 OT -0.834000 15.9994 0 + 22475 WT1 7932 TIP3 H1 HT 0.417000 1.0080 0 + 22476 WT1 7932 TIP3 H2 HT 0.417000 1.0080 0 + 22477 WT1 7933 TIP3 OH2 OT -0.834000 15.9994 0 + 22478 WT1 7933 TIP3 H1 HT 0.417000 1.0080 0 + 22479 WT1 7933 TIP3 H2 HT 0.417000 1.0080 0 + 22480 WT1 7934 TIP3 OH2 OT -0.834000 15.9994 0 + 22481 WT1 7934 TIP3 H1 HT 0.417000 1.0080 0 + 22482 WT1 7934 TIP3 H2 HT 0.417000 1.0080 0 + 22483 WT1 7935 TIP3 OH2 OT -0.834000 15.9994 0 + 22484 WT1 7935 TIP3 H1 HT 0.417000 1.0080 0 + 22485 WT1 7935 TIP3 H2 HT 0.417000 1.0080 0 + 22486 WT1 7936 TIP3 OH2 OT -0.834000 15.9994 0 + 22487 WT1 7936 TIP3 H1 HT 0.417000 1.0080 0 + 22488 WT1 7936 TIP3 H2 HT 0.417000 1.0080 0 + 22489 WT1 7937 TIP3 OH2 OT -0.834000 15.9994 0 + 22490 WT1 7937 TIP3 H1 HT 0.417000 1.0080 0 + 22491 WT1 7937 TIP3 H2 HT 0.417000 1.0080 0 + 22492 WT1 7938 TIP3 OH2 OT -0.834000 15.9994 0 + 22493 WT1 7938 TIP3 H1 HT 0.417000 1.0080 0 + 22494 WT1 7938 TIP3 H2 HT 0.417000 1.0080 0 + 22495 WT1 7939 TIP3 OH2 OT -0.834000 15.9994 0 + 22496 WT1 7939 TIP3 H1 HT 0.417000 1.0080 0 + 22497 WT1 7939 TIP3 H2 HT 0.417000 1.0080 0 + 22498 WT1 7940 TIP3 OH2 OT -0.834000 15.9994 0 + 22499 WT1 7940 TIP3 H1 HT 0.417000 1.0080 0 + 22500 WT1 7940 TIP3 H2 HT 0.417000 1.0080 0 + 22501 WT1 7941 TIP3 OH2 OT -0.834000 15.9994 0 + 22502 WT1 7941 TIP3 H1 HT 0.417000 1.0080 0 + 22503 WT1 7941 TIP3 H2 HT 0.417000 1.0080 0 + 22504 WT1 7942 TIP3 OH2 OT -0.834000 15.9994 0 + 22505 WT1 7942 TIP3 H1 HT 0.417000 1.0080 0 + 22506 WT1 7942 TIP3 H2 HT 0.417000 1.0080 0 + 22507 WT1 7944 TIP3 OH2 OT -0.834000 15.9994 0 + 22508 WT1 7944 TIP3 H1 HT 0.417000 1.0080 0 + 22509 WT1 7944 TIP3 H2 HT 0.417000 1.0080 0 + 22510 WT1 7945 TIP3 OH2 OT -0.834000 15.9994 0 + 22511 WT1 7945 TIP3 H1 HT 0.417000 1.0080 0 + 22512 WT1 7945 TIP3 H2 HT 0.417000 1.0080 0 + 22513 WT1 7946 TIP3 OH2 OT -0.834000 15.9994 0 + 22514 WT1 7946 TIP3 H1 HT 0.417000 1.0080 0 + 22515 WT1 7946 TIP3 H2 HT 0.417000 1.0080 0 + 22516 WT1 7947 TIP3 OH2 OT -0.834000 15.9994 0 + 22517 WT1 7947 TIP3 H1 HT 0.417000 1.0080 0 + 22518 WT1 7947 TIP3 H2 HT 0.417000 1.0080 0 + 22519 WT1 7948 TIP3 OH2 OT -0.834000 15.9994 0 + 22520 WT1 7948 TIP3 H1 HT 0.417000 1.0080 0 + 22521 WT1 7948 TIP3 H2 HT 0.417000 1.0080 0 + 22522 WT1 7949 TIP3 OH2 OT -0.834000 15.9994 0 + 22523 WT1 7949 TIP3 H1 HT 0.417000 1.0080 0 + 22524 WT1 7949 TIP3 H2 HT 0.417000 1.0080 0 + 22525 WT1 7950 TIP3 OH2 OT -0.834000 15.9994 0 + 22526 WT1 7950 TIP3 H1 HT 0.417000 1.0080 0 + 22527 WT1 7950 TIP3 H2 HT 0.417000 1.0080 0 + 22528 WT1 7951 TIP3 OH2 OT -0.834000 15.9994 0 + 22529 WT1 7951 TIP3 H1 HT 0.417000 1.0080 0 + 22530 WT1 7951 TIP3 H2 HT 0.417000 1.0080 0 + 22531 WT1 7952 TIP3 OH2 OT -0.834000 15.9994 0 + 22532 WT1 7952 TIP3 H1 HT 0.417000 1.0080 0 + 22533 WT1 7952 TIP3 H2 HT 0.417000 1.0080 0 + 22534 WT1 7953 TIP3 OH2 OT -0.834000 15.9994 0 + 22535 WT1 7953 TIP3 H1 HT 0.417000 1.0080 0 + 22536 WT1 7953 TIP3 H2 HT 0.417000 1.0080 0 + 22537 WT1 7954 TIP3 OH2 OT -0.834000 15.9994 0 + 22538 WT1 7954 TIP3 H1 HT 0.417000 1.0080 0 + 22539 WT1 7954 TIP3 H2 HT 0.417000 1.0080 0 + 22540 WT1 7955 TIP3 OH2 OT -0.834000 15.9994 0 + 22541 WT1 7955 TIP3 H1 HT 0.417000 1.0080 0 + 22542 WT1 7955 TIP3 H2 HT 0.417000 1.0080 0 + 22543 WT1 7956 TIP3 OH2 OT -0.834000 15.9994 0 + 22544 WT1 7956 TIP3 H1 HT 0.417000 1.0080 0 + 22545 WT1 7956 TIP3 H2 HT 0.417000 1.0080 0 + 22546 WT1 7957 TIP3 OH2 OT -0.834000 15.9994 0 + 22547 WT1 7957 TIP3 H1 HT 0.417000 1.0080 0 + 22548 WT1 7957 TIP3 H2 HT 0.417000 1.0080 0 + 22549 WT1 7958 TIP3 OH2 OT -0.834000 15.9994 0 + 22550 WT1 7958 TIP3 H1 HT 0.417000 1.0080 0 + 22551 WT1 7958 TIP3 H2 HT 0.417000 1.0080 0 + 22552 WT1 7959 TIP3 OH2 OT -0.834000 15.9994 0 + 22553 WT1 7959 TIP3 H1 HT 0.417000 1.0080 0 + 22554 WT1 7959 TIP3 H2 HT 0.417000 1.0080 0 + 22555 WT1 7960 TIP3 OH2 OT -0.834000 15.9994 0 + 22556 WT1 7960 TIP3 H1 HT 0.417000 1.0080 0 + 22557 WT1 7960 TIP3 H2 HT 0.417000 1.0080 0 + 22558 WT1 7962 TIP3 OH2 OT -0.834000 15.9994 0 + 22559 WT1 7962 TIP3 H1 HT 0.417000 1.0080 0 + 22560 WT1 7962 TIP3 H2 HT 0.417000 1.0080 0 + 22561 WT1 7963 TIP3 OH2 OT -0.834000 15.9994 0 + 22562 WT1 7963 TIP3 H1 HT 0.417000 1.0080 0 + 22563 WT1 7963 TIP3 H2 HT 0.417000 1.0080 0 + 22564 WT1 7964 TIP3 OH2 OT -0.834000 15.9994 0 + 22565 WT1 7964 TIP3 H1 HT 0.417000 1.0080 0 + 22566 WT1 7964 TIP3 H2 HT 0.417000 1.0080 0 + 22567 WT1 7965 TIP3 OH2 OT -0.834000 15.9994 0 + 22568 WT1 7965 TIP3 H1 HT 0.417000 1.0080 0 + 22569 WT1 7965 TIP3 H2 HT 0.417000 1.0080 0 + 22570 WT1 7966 TIP3 OH2 OT -0.834000 15.9994 0 + 22571 WT1 7966 TIP3 H1 HT 0.417000 1.0080 0 + 22572 WT1 7966 TIP3 H2 HT 0.417000 1.0080 0 + 22573 WT1 7967 TIP3 OH2 OT -0.834000 15.9994 0 + 22574 WT1 7967 TIP3 H1 HT 0.417000 1.0080 0 + 22575 WT1 7967 TIP3 H2 HT 0.417000 1.0080 0 + 22576 WT1 7968 TIP3 OH2 OT -0.834000 15.9994 0 + 22577 WT1 7968 TIP3 H1 HT 0.417000 1.0080 0 + 22578 WT1 7968 TIP3 H2 HT 0.417000 1.0080 0 + 22579 WT1 7969 TIP3 OH2 OT -0.834000 15.9994 0 + 22580 WT1 7969 TIP3 H1 HT 0.417000 1.0080 0 + 22581 WT1 7969 TIP3 H2 HT 0.417000 1.0080 0 + 22582 WT1 7970 TIP3 OH2 OT -0.834000 15.9994 0 + 22583 WT1 7970 TIP3 H1 HT 0.417000 1.0080 0 + 22584 WT1 7970 TIP3 H2 HT 0.417000 1.0080 0 + 22585 WT1 7971 TIP3 OH2 OT -0.834000 15.9994 0 + 22586 WT1 7971 TIP3 H1 HT 0.417000 1.0080 0 + 22587 WT1 7971 TIP3 H2 HT 0.417000 1.0080 0 + 22588 WT1 7973 TIP3 OH2 OT -0.834000 15.9994 0 + 22589 WT1 7973 TIP3 H1 HT 0.417000 1.0080 0 + 22590 WT1 7973 TIP3 H2 HT 0.417000 1.0080 0 + 22591 WT1 7974 TIP3 OH2 OT -0.834000 15.9994 0 + 22592 WT1 7974 TIP3 H1 HT 0.417000 1.0080 0 + 22593 WT1 7974 TIP3 H2 HT 0.417000 1.0080 0 + 22594 WT1 7975 TIP3 OH2 OT -0.834000 15.9994 0 + 22595 WT1 7975 TIP3 H1 HT 0.417000 1.0080 0 + 22596 WT1 7975 TIP3 H2 HT 0.417000 1.0080 0 + 22597 WT1 7976 TIP3 OH2 OT -0.834000 15.9994 0 + 22598 WT1 7976 TIP3 H1 HT 0.417000 1.0080 0 + 22599 WT1 7976 TIP3 H2 HT 0.417000 1.0080 0 + 22600 WT1 7977 TIP3 OH2 OT -0.834000 15.9994 0 + 22601 WT1 7977 TIP3 H1 HT 0.417000 1.0080 0 + 22602 WT1 7977 TIP3 H2 HT 0.417000 1.0080 0 + 22603 WT1 7978 TIP3 OH2 OT -0.834000 15.9994 0 + 22604 WT1 7978 TIP3 H1 HT 0.417000 1.0080 0 + 22605 WT1 7978 TIP3 H2 HT 0.417000 1.0080 0 + 22606 WT1 7979 TIP3 OH2 OT -0.834000 15.9994 0 + 22607 WT1 7979 TIP3 H1 HT 0.417000 1.0080 0 + 22608 WT1 7979 TIP3 H2 HT 0.417000 1.0080 0 + 22609 WT1 7980 TIP3 OH2 OT -0.834000 15.9994 0 + 22610 WT1 7980 TIP3 H1 HT 0.417000 1.0080 0 + 22611 WT1 7980 TIP3 H2 HT 0.417000 1.0080 0 + 22612 WT1 7981 TIP3 OH2 OT -0.834000 15.9994 0 + 22613 WT1 7981 TIP3 H1 HT 0.417000 1.0080 0 + 22614 WT1 7981 TIP3 H2 HT 0.417000 1.0080 0 + 22615 WT1 7982 TIP3 OH2 OT -0.834000 15.9994 0 + 22616 WT1 7982 TIP3 H1 HT 0.417000 1.0080 0 + 22617 WT1 7982 TIP3 H2 HT 0.417000 1.0080 0 + 22618 WT1 7983 TIP3 OH2 OT -0.834000 15.9994 0 + 22619 WT1 7983 TIP3 H1 HT 0.417000 1.0080 0 + 22620 WT1 7983 TIP3 H2 HT 0.417000 1.0080 0 + 22621 WT1 7984 TIP3 OH2 OT -0.834000 15.9994 0 + 22622 WT1 7984 TIP3 H1 HT 0.417000 1.0080 0 + 22623 WT1 7984 TIP3 H2 HT 0.417000 1.0080 0 + 22624 WT1 7985 TIP3 OH2 OT -0.834000 15.9994 0 + 22625 WT1 7985 TIP3 H1 HT 0.417000 1.0080 0 + 22626 WT1 7985 TIP3 H2 HT 0.417000 1.0080 0 + 22627 WT1 7986 TIP3 OH2 OT -0.834000 15.9994 0 + 22628 WT1 7986 TIP3 H1 HT 0.417000 1.0080 0 + 22629 WT1 7986 TIP3 H2 HT 0.417000 1.0080 0 + 22630 WT1 7987 TIP3 OH2 OT -0.834000 15.9994 0 + 22631 WT1 7987 TIP3 H1 HT 0.417000 1.0080 0 + 22632 WT1 7987 TIP3 H2 HT 0.417000 1.0080 0 + 22633 WT1 7989 TIP3 OH2 OT -0.834000 15.9994 0 + 22634 WT1 7989 TIP3 H1 HT 0.417000 1.0080 0 + 22635 WT1 7989 TIP3 H2 HT 0.417000 1.0080 0 + 22636 WT1 7990 TIP3 OH2 OT -0.834000 15.9994 0 + 22637 WT1 7990 TIP3 H1 HT 0.417000 1.0080 0 + 22638 WT1 7990 TIP3 H2 HT 0.417000 1.0080 0 + 22639 WT1 7991 TIP3 OH2 OT -0.834000 15.9994 0 + 22640 WT1 7991 TIP3 H1 HT 0.417000 1.0080 0 + 22641 WT1 7991 TIP3 H2 HT 0.417000 1.0080 0 + 22642 WT1 7992 TIP3 OH2 OT -0.834000 15.9994 0 + 22643 WT1 7992 TIP3 H1 HT 0.417000 1.0080 0 + 22644 WT1 7992 TIP3 H2 HT 0.417000 1.0080 0 + 22645 WT1 7993 TIP3 OH2 OT -0.834000 15.9994 0 + 22646 WT1 7993 TIP3 H1 HT 0.417000 1.0080 0 + 22647 WT1 7993 TIP3 H2 HT 0.417000 1.0080 0 + 22648 WT1 7994 TIP3 OH2 OT -0.834000 15.9994 0 + 22649 WT1 7994 TIP3 H1 HT 0.417000 1.0080 0 + 22650 WT1 7994 TIP3 H2 HT 0.417000 1.0080 0 + 22651 WT1 7995 TIP3 OH2 OT -0.834000 15.9994 0 + 22652 WT1 7995 TIP3 H1 HT 0.417000 1.0080 0 + 22653 WT1 7995 TIP3 H2 HT 0.417000 1.0080 0 + 22654 WT1 7996 TIP3 OH2 OT -0.834000 15.9994 0 + 22655 WT1 7996 TIP3 H1 HT 0.417000 1.0080 0 + 22656 WT1 7996 TIP3 H2 HT 0.417000 1.0080 0 + 22657 WT1 7997 TIP3 OH2 OT -0.834000 15.9994 0 + 22658 WT1 7997 TIP3 H1 HT 0.417000 1.0080 0 + 22659 WT1 7997 TIP3 H2 HT 0.417000 1.0080 0 + 22660 WT1 7999 TIP3 OH2 OT -0.834000 15.9994 0 + 22661 WT1 7999 TIP3 H1 HT 0.417000 1.0080 0 + 22662 WT1 7999 TIP3 H2 HT 0.417000 1.0080 0 + 22663 WT1 8000 TIP3 OH2 OT -0.834000 15.9994 0 + 22664 WT1 8000 TIP3 H1 HT 0.417000 1.0080 0 + 22665 WT1 8000 TIP3 H2 HT 0.417000 1.0080 0 + 22666 WT1 8001 TIP3 OH2 OT -0.834000 15.9994 0 + 22667 WT1 8001 TIP3 H1 HT 0.417000 1.0080 0 + 22668 WT1 8001 TIP3 H2 HT 0.417000 1.0080 0 + 22669 WT1 8002 TIP3 OH2 OT -0.834000 15.9994 0 + 22670 WT1 8002 TIP3 H1 HT 0.417000 1.0080 0 + 22671 WT1 8002 TIP3 H2 HT 0.417000 1.0080 0 + 22672 WT1 8003 TIP3 OH2 OT -0.834000 15.9994 0 + 22673 WT1 8003 TIP3 H1 HT 0.417000 1.0080 0 + 22674 WT1 8003 TIP3 H2 HT 0.417000 1.0080 0 + 22675 WT1 8004 TIP3 OH2 OT -0.834000 15.9994 0 + 22676 WT1 8004 TIP3 H1 HT 0.417000 1.0080 0 + 22677 WT1 8004 TIP3 H2 HT 0.417000 1.0080 0 + 22678 WT1 8005 TIP3 OH2 OT -0.834000 15.9994 0 + 22679 WT1 8005 TIP3 H1 HT 0.417000 1.0080 0 + 22680 WT1 8005 TIP3 H2 HT 0.417000 1.0080 0 + 22681 WT1 8006 TIP3 OH2 OT -0.834000 15.9994 0 + 22682 WT1 8006 TIP3 H1 HT 0.417000 1.0080 0 + 22683 WT1 8006 TIP3 H2 HT 0.417000 1.0080 0 + 22684 WT1 8007 TIP3 OH2 OT -0.834000 15.9994 0 + 22685 WT1 8007 TIP3 H1 HT 0.417000 1.0080 0 + 22686 WT1 8007 TIP3 H2 HT 0.417000 1.0080 0 + 22687 WT1 8008 TIP3 OH2 OT -0.834000 15.9994 0 + 22688 WT1 8008 TIP3 H1 HT 0.417000 1.0080 0 + 22689 WT1 8008 TIP3 H2 HT 0.417000 1.0080 0 + 22690 WT1 8010 TIP3 OH2 OT -0.834000 15.9994 0 + 22691 WT1 8010 TIP3 H1 HT 0.417000 1.0080 0 + 22692 WT1 8010 TIP3 H2 HT 0.417000 1.0080 0 + 22693 WT1 8011 TIP3 OH2 OT -0.834000 15.9994 0 + 22694 WT1 8011 TIP3 H1 HT 0.417000 1.0080 0 + 22695 WT1 8011 TIP3 H2 HT 0.417000 1.0080 0 + 22696 WT1 8012 TIP3 OH2 OT -0.834000 15.9994 0 + 22697 WT1 8012 TIP3 H1 HT 0.417000 1.0080 0 + 22698 WT1 8012 TIP3 H2 HT 0.417000 1.0080 0 + 22699 WT1 8013 TIP3 OH2 OT -0.834000 15.9994 0 + 22700 WT1 8013 TIP3 H1 HT 0.417000 1.0080 0 + 22701 WT1 8013 TIP3 H2 HT 0.417000 1.0080 0 + 22702 WT1 8014 TIP3 OH2 OT -0.834000 15.9994 0 + 22703 WT1 8014 TIP3 H1 HT 0.417000 1.0080 0 + 22704 WT1 8014 TIP3 H2 HT 0.417000 1.0080 0 + 22705 WT1 8015 TIP3 OH2 OT -0.834000 15.9994 0 + 22706 WT1 8015 TIP3 H1 HT 0.417000 1.0080 0 + 22707 WT1 8015 TIP3 H2 HT 0.417000 1.0080 0 + 22708 WT1 8016 TIP3 OH2 OT -0.834000 15.9994 0 + 22709 WT1 8016 TIP3 H1 HT 0.417000 1.0080 0 + 22710 WT1 8016 TIP3 H2 HT 0.417000 1.0080 0 + 22711 WT1 8017 TIP3 OH2 OT -0.834000 15.9994 0 + 22712 WT1 8017 TIP3 H1 HT 0.417000 1.0080 0 + 22713 WT1 8017 TIP3 H2 HT 0.417000 1.0080 0 + 22714 WT1 8018 TIP3 OH2 OT -0.834000 15.9994 0 + 22715 WT1 8018 TIP3 H1 HT 0.417000 1.0080 0 + 22716 WT1 8018 TIP3 H2 HT 0.417000 1.0080 0 + 22717 WT1 8019 TIP3 OH2 OT -0.834000 15.9994 0 + 22718 WT1 8019 TIP3 H1 HT 0.417000 1.0080 0 + 22719 WT1 8019 TIP3 H2 HT 0.417000 1.0080 0 + 22720 WT1 8020 TIP3 OH2 OT -0.834000 15.9994 0 + 22721 WT1 8020 TIP3 H1 HT 0.417000 1.0080 0 + 22722 WT1 8020 TIP3 H2 HT 0.417000 1.0080 0 + 22723 WT1 8021 TIP3 OH2 OT -0.834000 15.9994 0 + 22724 WT1 8021 TIP3 H1 HT 0.417000 1.0080 0 + 22725 WT1 8021 TIP3 H2 HT 0.417000 1.0080 0 + 22726 WT1 8022 TIP3 OH2 OT -0.834000 15.9994 0 + 22727 WT1 8022 TIP3 H1 HT 0.417000 1.0080 0 + 22728 WT1 8022 TIP3 H2 HT 0.417000 1.0080 0 + 22729 WT1 8023 TIP3 OH2 OT -0.834000 15.9994 0 + 22730 WT1 8023 TIP3 H1 HT 0.417000 1.0080 0 + 22731 WT1 8023 TIP3 H2 HT 0.417000 1.0080 0 + 22732 WT1 8024 TIP3 OH2 OT -0.834000 15.9994 0 + 22733 WT1 8024 TIP3 H1 HT 0.417000 1.0080 0 + 22734 WT1 8024 TIP3 H2 HT 0.417000 1.0080 0 + 22735 WT1 8025 TIP3 OH2 OT -0.834000 15.9994 0 + 22736 WT1 8025 TIP3 H1 HT 0.417000 1.0080 0 + 22737 WT1 8025 TIP3 H2 HT 0.417000 1.0080 0 + 22738 WT1 8026 TIP3 OH2 OT -0.834000 15.9994 0 + 22739 WT1 8026 TIP3 H1 HT 0.417000 1.0080 0 + 22740 WT1 8026 TIP3 H2 HT 0.417000 1.0080 0 + 22741 WT1 8027 TIP3 OH2 OT -0.834000 15.9994 0 + 22742 WT1 8027 TIP3 H1 HT 0.417000 1.0080 0 + 22743 WT1 8027 TIP3 H2 HT 0.417000 1.0080 0 + 22744 WT1 8028 TIP3 OH2 OT -0.834000 15.9994 0 + 22745 WT1 8028 TIP3 H1 HT 0.417000 1.0080 0 + 22746 WT1 8028 TIP3 H2 HT 0.417000 1.0080 0 + 22747 WT1 8030 TIP3 OH2 OT -0.834000 15.9994 0 + 22748 WT1 8030 TIP3 H1 HT 0.417000 1.0080 0 + 22749 WT1 8030 TIP3 H2 HT 0.417000 1.0080 0 + 22750 WT1 8032 TIP3 OH2 OT -0.834000 15.9994 0 + 22751 WT1 8032 TIP3 H1 HT 0.417000 1.0080 0 + 22752 WT1 8032 TIP3 H2 HT 0.417000 1.0080 0 + 22753 WT1 8033 TIP3 OH2 OT -0.834000 15.9994 0 + 22754 WT1 8033 TIP3 H1 HT 0.417000 1.0080 0 + 22755 WT1 8033 TIP3 H2 HT 0.417000 1.0080 0 + 22756 WT1 8034 TIP3 OH2 OT -0.834000 15.9994 0 + 22757 WT1 8034 TIP3 H1 HT 0.417000 1.0080 0 + 22758 WT1 8034 TIP3 H2 HT 0.417000 1.0080 0 + 22759 WT1 8035 TIP3 OH2 OT -0.834000 15.9994 0 + 22760 WT1 8035 TIP3 H1 HT 0.417000 1.0080 0 + 22761 WT1 8035 TIP3 H2 HT 0.417000 1.0080 0 + 22762 WT1 8036 TIP3 OH2 OT -0.834000 15.9994 0 + 22763 WT1 8036 TIP3 H1 HT 0.417000 1.0080 0 + 22764 WT1 8036 TIP3 H2 HT 0.417000 1.0080 0 + 22765 WT1 8037 TIP3 OH2 OT -0.834000 15.9994 0 + 22766 WT1 8037 TIP3 H1 HT 0.417000 1.0080 0 + 22767 WT1 8037 TIP3 H2 HT 0.417000 1.0080 0 + 22768 WT1 8038 TIP3 OH2 OT -0.834000 15.9994 0 + 22769 WT1 8038 TIP3 H1 HT 0.417000 1.0080 0 + 22770 WT1 8038 TIP3 H2 HT 0.417000 1.0080 0 + 22771 WT1 8039 TIP3 OH2 OT -0.834000 15.9994 0 + 22772 WT1 8039 TIP3 H1 HT 0.417000 1.0080 0 + 22773 WT1 8039 TIP3 H2 HT 0.417000 1.0080 0 + 22774 WT1 8040 TIP3 OH2 OT -0.834000 15.9994 0 + 22775 WT1 8040 TIP3 H1 HT 0.417000 1.0080 0 + 22776 WT1 8040 TIP3 H2 HT 0.417000 1.0080 0 + 22777 WT1 8041 TIP3 OH2 OT -0.834000 15.9994 0 + 22778 WT1 8041 TIP3 H1 HT 0.417000 1.0080 0 + 22779 WT1 8041 TIP3 H2 HT 0.417000 1.0080 0 + 22780 WT1 8042 TIP3 OH2 OT -0.834000 15.9994 0 + 22781 WT1 8042 TIP3 H1 HT 0.417000 1.0080 0 + 22782 WT1 8042 TIP3 H2 HT 0.417000 1.0080 0 + 22783 WT1 8043 TIP3 OH2 OT -0.834000 15.9994 0 + 22784 WT1 8043 TIP3 H1 HT 0.417000 1.0080 0 + 22785 WT1 8043 TIP3 H2 HT 0.417000 1.0080 0 + 22786 WT1 8045 TIP3 OH2 OT -0.834000 15.9994 0 + 22787 WT1 8045 TIP3 H1 HT 0.417000 1.0080 0 + 22788 WT1 8045 TIP3 H2 HT 0.417000 1.0080 0 + 22789 WT1 8046 TIP3 OH2 OT -0.834000 15.9994 0 + 22790 WT1 8046 TIP3 H1 HT 0.417000 1.0080 0 + 22791 WT1 8046 TIP3 H2 HT 0.417000 1.0080 0 + 22792 WT1 8047 TIP3 OH2 OT -0.834000 15.9994 0 + 22793 WT1 8047 TIP3 H1 HT 0.417000 1.0080 0 + 22794 WT1 8047 TIP3 H2 HT 0.417000 1.0080 0 + 22795 WT1 8048 TIP3 OH2 OT -0.834000 15.9994 0 + 22796 WT1 8048 TIP3 H1 HT 0.417000 1.0080 0 + 22797 WT1 8048 TIP3 H2 HT 0.417000 1.0080 0 + 22798 WT1 8049 TIP3 OH2 OT -0.834000 15.9994 0 + 22799 WT1 8049 TIP3 H1 HT 0.417000 1.0080 0 + 22800 WT1 8049 TIP3 H2 HT 0.417000 1.0080 0 + 22801 WT1 8050 TIP3 OH2 OT -0.834000 15.9994 0 + 22802 WT1 8050 TIP3 H1 HT 0.417000 1.0080 0 + 22803 WT1 8050 TIP3 H2 HT 0.417000 1.0080 0 + 22804 WT1 8051 TIP3 OH2 OT -0.834000 15.9994 0 + 22805 WT1 8051 TIP3 H1 HT 0.417000 1.0080 0 + 22806 WT1 8051 TIP3 H2 HT 0.417000 1.0080 0 + 22807 WT1 8052 TIP3 OH2 OT -0.834000 15.9994 0 + 22808 WT1 8052 TIP3 H1 HT 0.417000 1.0080 0 + 22809 WT1 8052 TIP3 H2 HT 0.417000 1.0080 0 + 22810 WT1 8053 TIP3 OH2 OT -0.834000 15.9994 0 + 22811 WT1 8053 TIP3 H1 HT 0.417000 1.0080 0 + 22812 WT1 8053 TIP3 H2 HT 0.417000 1.0080 0 + 22813 WT1 8054 TIP3 OH2 OT -0.834000 15.9994 0 + 22814 WT1 8054 TIP3 H1 HT 0.417000 1.0080 0 + 22815 WT1 8054 TIP3 H2 HT 0.417000 1.0080 0 + 22816 WT1 8055 TIP3 OH2 OT -0.834000 15.9994 0 + 22817 WT1 8055 TIP3 H1 HT 0.417000 1.0080 0 + 22818 WT1 8055 TIP3 H2 HT 0.417000 1.0080 0 + 22819 WT1 8056 TIP3 OH2 OT -0.834000 15.9994 0 + 22820 WT1 8056 TIP3 H1 HT 0.417000 1.0080 0 + 22821 WT1 8056 TIP3 H2 HT 0.417000 1.0080 0 + 22822 WT1 8057 TIP3 OH2 OT -0.834000 15.9994 0 + 22823 WT1 8057 TIP3 H1 HT 0.417000 1.0080 0 + 22824 WT1 8057 TIP3 H2 HT 0.417000 1.0080 0 + 22825 WT1 8058 TIP3 OH2 OT -0.834000 15.9994 0 + 22826 WT1 8058 TIP3 H1 HT 0.417000 1.0080 0 + 22827 WT1 8058 TIP3 H2 HT 0.417000 1.0080 0 + 22828 WT1 8059 TIP3 OH2 OT -0.834000 15.9994 0 + 22829 WT1 8059 TIP3 H1 HT 0.417000 1.0080 0 + 22830 WT1 8059 TIP3 H2 HT 0.417000 1.0080 0 + 22831 WT1 8060 TIP3 OH2 OT -0.834000 15.9994 0 + 22832 WT1 8060 TIP3 H1 HT 0.417000 1.0080 0 + 22833 WT1 8060 TIP3 H2 HT 0.417000 1.0080 0 + 22834 WT1 8061 TIP3 OH2 OT -0.834000 15.9994 0 + 22835 WT1 8061 TIP3 H1 HT 0.417000 1.0080 0 + 22836 WT1 8061 TIP3 H2 HT 0.417000 1.0080 0 + 22837 WT1 8062 TIP3 OH2 OT -0.834000 15.9994 0 + 22838 WT1 8062 TIP3 H1 HT 0.417000 1.0080 0 + 22839 WT1 8062 TIP3 H2 HT 0.417000 1.0080 0 + 22840 WT1 8063 TIP3 OH2 OT -0.834000 15.9994 0 + 22841 WT1 8063 TIP3 H1 HT 0.417000 1.0080 0 + 22842 WT1 8063 TIP3 H2 HT 0.417000 1.0080 0 + 22843 WT1 8064 TIP3 OH2 OT -0.834000 15.9994 0 + 22844 WT1 8064 TIP3 H1 HT 0.417000 1.0080 0 + 22845 WT1 8064 TIP3 H2 HT 0.417000 1.0080 0 + 22846 WT1 8065 TIP3 OH2 OT -0.834000 15.9994 0 + 22847 WT1 8065 TIP3 H1 HT 0.417000 1.0080 0 + 22848 WT1 8065 TIP3 H2 HT 0.417000 1.0080 0 + 22849 WT1 8066 TIP3 OH2 OT -0.834000 15.9994 0 + 22850 WT1 8066 TIP3 H1 HT 0.417000 1.0080 0 + 22851 WT1 8066 TIP3 H2 HT 0.417000 1.0080 0 + 22852 WT1 8067 TIP3 OH2 OT -0.834000 15.9994 0 + 22853 WT1 8067 TIP3 H1 HT 0.417000 1.0080 0 + 22854 WT1 8067 TIP3 H2 HT 0.417000 1.0080 0 + 22855 WT1 8068 TIP3 OH2 OT -0.834000 15.9994 0 + 22856 WT1 8068 TIP3 H1 HT 0.417000 1.0080 0 + 22857 WT1 8068 TIP3 H2 HT 0.417000 1.0080 0 + 22858 WT1 8069 TIP3 OH2 OT -0.834000 15.9994 0 + 22859 WT1 8069 TIP3 H1 HT 0.417000 1.0080 0 + 22860 WT1 8069 TIP3 H2 HT 0.417000 1.0080 0 + 22861 WT1 8070 TIP3 OH2 OT -0.834000 15.9994 0 + 22862 WT1 8070 TIP3 H1 HT 0.417000 1.0080 0 + 22863 WT1 8070 TIP3 H2 HT 0.417000 1.0080 0 + 22864 WT1 8071 TIP3 OH2 OT -0.834000 15.9994 0 + 22865 WT1 8071 TIP3 H1 HT 0.417000 1.0080 0 + 22866 WT1 8071 TIP3 H2 HT 0.417000 1.0080 0 + 22867 WT1 8072 TIP3 OH2 OT -0.834000 15.9994 0 + 22868 WT1 8072 TIP3 H1 HT 0.417000 1.0080 0 + 22869 WT1 8072 TIP3 H2 HT 0.417000 1.0080 0 + 22870 WT1 8073 TIP3 OH2 OT -0.834000 15.9994 0 + 22871 WT1 8073 TIP3 H1 HT 0.417000 1.0080 0 + 22872 WT1 8073 TIP3 H2 HT 0.417000 1.0080 0 + 22873 WT1 8074 TIP3 OH2 OT -0.834000 15.9994 0 + 22874 WT1 8074 TIP3 H1 HT 0.417000 1.0080 0 + 22875 WT1 8074 TIP3 H2 HT 0.417000 1.0080 0 + 22876 WT1 8076 TIP3 OH2 OT -0.834000 15.9994 0 + 22877 WT1 8076 TIP3 H1 HT 0.417000 1.0080 0 + 22878 WT1 8076 TIP3 H2 HT 0.417000 1.0080 0 + 22879 WT1 8077 TIP3 OH2 OT -0.834000 15.9994 0 + 22880 WT1 8077 TIP3 H1 HT 0.417000 1.0080 0 + 22881 WT1 8077 TIP3 H2 HT 0.417000 1.0080 0 + 22882 WT1 8078 TIP3 OH2 OT -0.834000 15.9994 0 + 22883 WT1 8078 TIP3 H1 HT 0.417000 1.0080 0 + 22884 WT1 8078 TIP3 H2 HT 0.417000 1.0080 0 + 22885 WT1 8079 TIP3 OH2 OT -0.834000 15.9994 0 + 22886 WT1 8079 TIP3 H1 HT 0.417000 1.0080 0 + 22887 WT1 8079 TIP3 H2 HT 0.417000 1.0080 0 + 22888 WT1 8080 TIP3 OH2 OT -0.834000 15.9994 0 + 22889 WT1 8080 TIP3 H1 HT 0.417000 1.0080 0 + 22890 WT1 8080 TIP3 H2 HT 0.417000 1.0080 0 + 22891 WT1 8081 TIP3 OH2 OT -0.834000 15.9994 0 + 22892 WT1 8081 TIP3 H1 HT 0.417000 1.0080 0 + 22893 WT1 8081 TIP3 H2 HT 0.417000 1.0080 0 + 22894 WT1 8082 TIP3 OH2 OT -0.834000 15.9994 0 + 22895 WT1 8082 TIP3 H1 HT 0.417000 1.0080 0 + 22896 WT1 8082 TIP3 H2 HT 0.417000 1.0080 0 + 22897 WT1 8083 TIP3 OH2 OT -0.834000 15.9994 0 + 22898 WT1 8083 TIP3 H1 HT 0.417000 1.0080 0 + 22899 WT1 8083 TIP3 H2 HT 0.417000 1.0080 0 + 22900 WT1 8084 TIP3 OH2 OT -0.834000 15.9994 0 + 22901 WT1 8084 TIP3 H1 HT 0.417000 1.0080 0 + 22902 WT1 8084 TIP3 H2 HT 0.417000 1.0080 0 + 22903 WT1 8085 TIP3 OH2 OT -0.834000 15.9994 0 + 22904 WT1 8085 TIP3 H1 HT 0.417000 1.0080 0 + 22905 WT1 8085 TIP3 H2 HT 0.417000 1.0080 0 + 22906 WT1 8086 TIP3 OH2 OT -0.834000 15.9994 0 + 22907 WT1 8086 TIP3 H1 HT 0.417000 1.0080 0 + 22908 WT1 8086 TIP3 H2 HT 0.417000 1.0080 0 + 22909 WT1 8087 TIP3 OH2 OT -0.834000 15.9994 0 + 22910 WT1 8087 TIP3 H1 HT 0.417000 1.0080 0 + 22911 WT1 8087 TIP3 H2 HT 0.417000 1.0080 0 + 22912 WT1 8088 TIP3 OH2 OT -0.834000 15.9994 0 + 22913 WT1 8088 TIP3 H1 HT 0.417000 1.0080 0 + 22914 WT1 8088 TIP3 H2 HT 0.417000 1.0080 0 + 22915 WT1 8089 TIP3 OH2 OT -0.834000 15.9994 0 + 22916 WT1 8089 TIP3 H1 HT 0.417000 1.0080 0 + 22917 WT1 8089 TIP3 H2 HT 0.417000 1.0080 0 + 22918 WT1 8090 TIP3 OH2 OT -0.834000 15.9994 0 + 22919 WT1 8090 TIP3 H1 HT 0.417000 1.0080 0 + 22920 WT1 8090 TIP3 H2 HT 0.417000 1.0080 0 + 22921 WT1 8091 TIP3 OH2 OT -0.834000 15.9994 0 + 22922 WT1 8091 TIP3 H1 HT 0.417000 1.0080 0 + 22923 WT1 8091 TIP3 H2 HT 0.417000 1.0080 0 + 22924 WT1 8092 TIP3 OH2 OT -0.834000 15.9994 0 + 22925 WT1 8092 TIP3 H1 HT 0.417000 1.0080 0 + 22926 WT1 8092 TIP3 H2 HT 0.417000 1.0080 0 + 22927 WT1 8093 TIP3 OH2 OT -0.834000 15.9994 0 + 22928 WT1 8093 TIP3 H1 HT 0.417000 1.0080 0 + 22929 WT1 8093 TIP3 H2 HT 0.417000 1.0080 0 + 22930 WT1 8094 TIP3 OH2 OT -0.834000 15.9994 0 + 22931 WT1 8094 TIP3 H1 HT 0.417000 1.0080 0 + 22932 WT1 8094 TIP3 H2 HT 0.417000 1.0080 0 + 22933 WT1 8095 TIP3 OH2 OT -0.834000 15.9994 0 + 22934 WT1 8095 TIP3 H1 HT 0.417000 1.0080 0 + 22935 WT1 8095 TIP3 H2 HT 0.417000 1.0080 0 + 22936 WT1 8096 TIP3 OH2 OT -0.834000 15.9994 0 + 22937 WT1 8096 TIP3 H1 HT 0.417000 1.0080 0 + 22938 WT1 8096 TIP3 H2 HT 0.417000 1.0080 0 + 22939 WT1 8097 TIP3 OH2 OT -0.834000 15.9994 0 + 22940 WT1 8097 TIP3 H1 HT 0.417000 1.0080 0 + 22941 WT1 8097 TIP3 H2 HT 0.417000 1.0080 0 + 22942 WT1 8098 TIP3 OH2 OT -0.834000 15.9994 0 + 22943 WT1 8098 TIP3 H1 HT 0.417000 1.0080 0 + 22944 WT1 8098 TIP3 H2 HT 0.417000 1.0080 0 + 22945 WT1 8099 TIP3 OH2 OT -0.834000 15.9994 0 + 22946 WT1 8099 TIP3 H1 HT 0.417000 1.0080 0 + 22947 WT1 8099 TIP3 H2 HT 0.417000 1.0080 0 + 22948 WT1 8100 TIP3 OH2 OT -0.834000 15.9994 0 + 22949 WT1 8100 TIP3 H1 HT 0.417000 1.0080 0 + 22950 WT1 8100 TIP3 H2 HT 0.417000 1.0080 0 + 22951 WT1 8101 TIP3 OH2 OT -0.834000 15.9994 0 + 22952 WT1 8101 TIP3 H1 HT 0.417000 1.0080 0 + 22953 WT1 8101 TIP3 H2 HT 0.417000 1.0080 0 + 22954 WT1 8102 TIP3 OH2 OT -0.834000 15.9994 0 + 22955 WT1 8102 TIP3 H1 HT 0.417000 1.0080 0 + 22956 WT1 8102 TIP3 H2 HT 0.417000 1.0080 0 + 22957 WT1 8103 TIP3 OH2 OT -0.834000 15.9994 0 + 22958 WT1 8103 TIP3 H1 HT 0.417000 1.0080 0 + 22959 WT1 8103 TIP3 H2 HT 0.417000 1.0080 0 + 22960 WT1 8104 TIP3 OH2 OT -0.834000 15.9994 0 + 22961 WT1 8104 TIP3 H1 HT 0.417000 1.0080 0 + 22962 WT1 8104 TIP3 H2 HT 0.417000 1.0080 0 + 22963 WT1 8105 TIP3 OH2 OT -0.834000 15.9994 0 + 22964 WT1 8105 TIP3 H1 HT 0.417000 1.0080 0 + 22965 WT1 8105 TIP3 H2 HT 0.417000 1.0080 0 + 22966 WT1 8106 TIP3 OH2 OT -0.834000 15.9994 0 + 22967 WT1 8106 TIP3 H1 HT 0.417000 1.0080 0 + 22968 WT1 8106 TIP3 H2 HT 0.417000 1.0080 0 + 22969 WT1 8107 TIP3 OH2 OT -0.834000 15.9994 0 + 22970 WT1 8107 TIP3 H1 HT 0.417000 1.0080 0 + 22971 WT1 8107 TIP3 H2 HT 0.417000 1.0080 0 + 22972 WT1 8108 TIP3 OH2 OT -0.834000 15.9994 0 + 22973 WT1 8108 TIP3 H1 HT 0.417000 1.0080 0 + 22974 WT1 8108 TIP3 H2 HT 0.417000 1.0080 0 + 22975 WT1 8109 TIP3 OH2 OT -0.834000 15.9994 0 + 22976 WT1 8109 TIP3 H1 HT 0.417000 1.0080 0 + 22977 WT1 8109 TIP3 H2 HT 0.417000 1.0080 0 + 22978 WT1 8110 TIP3 OH2 OT -0.834000 15.9994 0 + 22979 WT1 8110 TIP3 H1 HT 0.417000 1.0080 0 + 22980 WT1 8110 TIP3 H2 HT 0.417000 1.0080 0 + 22981 WT1 8111 TIP3 OH2 OT -0.834000 15.9994 0 + 22982 WT1 8111 TIP3 H1 HT 0.417000 1.0080 0 + 22983 WT1 8111 TIP3 H2 HT 0.417000 1.0080 0 + 22984 WT1 8112 TIP3 OH2 OT -0.834000 15.9994 0 + 22985 WT1 8112 TIP3 H1 HT 0.417000 1.0080 0 + 22986 WT1 8112 TIP3 H2 HT 0.417000 1.0080 0 + 22987 WT1 8113 TIP3 OH2 OT -0.834000 15.9994 0 + 22988 WT1 8113 TIP3 H1 HT 0.417000 1.0080 0 + 22989 WT1 8113 TIP3 H2 HT 0.417000 1.0080 0 + 22990 WT1 8114 TIP3 OH2 OT -0.834000 15.9994 0 + 22991 WT1 8114 TIP3 H1 HT 0.417000 1.0080 0 + 22992 WT1 8114 TIP3 H2 HT 0.417000 1.0080 0 + 22993 WT1 8116 TIP3 OH2 OT -0.834000 15.9994 0 + 22994 WT1 8116 TIP3 H1 HT 0.417000 1.0080 0 + 22995 WT1 8116 TIP3 H2 HT 0.417000 1.0080 0 + 22996 WT1 8117 TIP3 OH2 OT -0.834000 15.9994 0 + 22997 WT1 8117 TIP3 H1 HT 0.417000 1.0080 0 + 22998 WT1 8117 TIP3 H2 HT 0.417000 1.0080 0 + 22999 WT1 8118 TIP3 OH2 OT -0.834000 15.9994 0 + 23000 WT1 8118 TIP3 H1 HT 0.417000 1.0080 0 + 23001 WT1 8118 TIP3 H2 HT 0.417000 1.0080 0 + 23002 WT1 8119 TIP3 OH2 OT -0.834000 15.9994 0 + 23003 WT1 8119 TIP3 H1 HT 0.417000 1.0080 0 + 23004 WT1 8119 TIP3 H2 HT 0.417000 1.0080 0 + 23005 WT1 8121 TIP3 OH2 OT -0.834000 15.9994 0 + 23006 WT1 8121 TIP3 H1 HT 0.417000 1.0080 0 + 23007 WT1 8121 TIP3 H2 HT 0.417000 1.0080 0 + 23008 WT1 8122 TIP3 OH2 OT -0.834000 15.9994 0 + 23009 WT1 8122 TIP3 H1 HT 0.417000 1.0080 0 + 23010 WT1 8122 TIP3 H2 HT 0.417000 1.0080 0 + 23011 WT1 8123 TIP3 OH2 OT -0.834000 15.9994 0 + 23012 WT1 8123 TIP3 H1 HT 0.417000 1.0080 0 + 23013 WT1 8123 TIP3 H2 HT 0.417000 1.0080 0 + 23014 WT1 8124 TIP3 OH2 OT -0.834000 15.9994 0 + 23015 WT1 8124 TIP3 H1 HT 0.417000 1.0080 0 + 23016 WT1 8124 TIP3 H2 HT 0.417000 1.0080 0 + 23017 WT1 8125 TIP3 OH2 OT -0.834000 15.9994 0 + 23018 WT1 8125 TIP3 H1 HT 0.417000 1.0080 0 + 23019 WT1 8125 TIP3 H2 HT 0.417000 1.0080 0 + 23020 WT1 8126 TIP3 OH2 OT -0.834000 15.9994 0 + 23021 WT1 8126 TIP3 H1 HT 0.417000 1.0080 0 + 23022 WT1 8126 TIP3 H2 HT 0.417000 1.0080 0 + 23023 WT1 8127 TIP3 OH2 OT -0.834000 15.9994 0 + 23024 WT1 8127 TIP3 H1 HT 0.417000 1.0080 0 + 23025 WT1 8127 TIP3 H2 HT 0.417000 1.0080 0 + 23026 WT1 8128 TIP3 OH2 OT -0.834000 15.9994 0 + 23027 WT1 8128 TIP3 H1 HT 0.417000 1.0080 0 + 23028 WT1 8128 TIP3 H2 HT 0.417000 1.0080 0 + 23029 WT1 8129 TIP3 OH2 OT -0.834000 15.9994 0 + 23030 WT1 8129 TIP3 H1 HT 0.417000 1.0080 0 + 23031 WT1 8129 TIP3 H2 HT 0.417000 1.0080 0 + 23032 WT1 8131 TIP3 OH2 OT -0.834000 15.9994 0 + 23033 WT1 8131 TIP3 H1 HT 0.417000 1.0080 0 + 23034 WT1 8131 TIP3 H2 HT 0.417000 1.0080 0 + 23035 WT1 8132 TIP3 OH2 OT -0.834000 15.9994 0 + 23036 WT1 8132 TIP3 H1 HT 0.417000 1.0080 0 + 23037 WT1 8132 TIP3 H2 HT 0.417000 1.0080 0 + 23038 WT1 8133 TIP3 OH2 OT -0.834000 15.9994 0 + 23039 WT1 8133 TIP3 H1 HT 0.417000 1.0080 0 + 23040 WT1 8133 TIP3 H2 HT 0.417000 1.0080 0 + 23041 WT1 8134 TIP3 OH2 OT -0.834000 15.9994 0 + 23042 WT1 8134 TIP3 H1 HT 0.417000 1.0080 0 + 23043 WT1 8134 TIP3 H2 HT 0.417000 1.0080 0 + 23044 WT1 8135 TIP3 OH2 OT -0.834000 15.9994 0 + 23045 WT1 8135 TIP3 H1 HT 0.417000 1.0080 0 + 23046 WT1 8135 TIP3 H2 HT 0.417000 1.0080 0 + 23047 WT1 8136 TIP3 OH2 OT -0.834000 15.9994 0 + 23048 WT1 8136 TIP3 H1 HT 0.417000 1.0080 0 + 23049 WT1 8136 TIP3 H2 HT 0.417000 1.0080 0 + 23050 WT1 8137 TIP3 OH2 OT -0.834000 15.9994 0 + 23051 WT1 8137 TIP3 H1 HT 0.417000 1.0080 0 + 23052 WT1 8137 TIP3 H2 HT 0.417000 1.0080 0 + 23053 WT1 8138 TIP3 OH2 OT -0.834000 15.9994 0 + 23054 WT1 8138 TIP3 H1 HT 0.417000 1.0080 0 + 23055 WT1 8138 TIP3 H2 HT 0.417000 1.0080 0 + 23056 WT1 8139 TIP3 OH2 OT -0.834000 15.9994 0 + 23057 WT1 8139 TIP3 H1 HT 0.417000 1.0080 0 + 23058 WT1 8139 TIP3 H2 HT 0.417000 1.0080 0 + 23059 WT1 8140 TIP3 OH2 OT -0.834000 15.9994 0 + 23060 WT1 8140 TIP3 H1 HT 0.417000 1.0080 0 + 23061 WT1 8140 TIP3 H2 HT 0.417000 1.0080 0 + 23062 WT1 8141 TIP3 OH2 OT -0.834000 15.9994 0 + 23063 WT1 8141 TIP3 H1 HT 0.417000 1.0080 0 + 23064 WT1 8141 TIP3 H2 HT 0.417000 1.0080 0 + 23065 WT1 8142 TIP3 OH2 OT -0.834000 15.9994 0 + 23066 WT1 8142 TIP3 H1 HT 0.417000 1.0080 0 + 23067 WT1 8142 TIP3 H2 HT 0.417000 1.0080 0 + 23068 WT1 8143 TIP3 OH2 OT -0.834000 15.9994 0 + 23069 WT1 8143 TIP3 H1 HT 0.417000 1.0080 0 + 23070 WT1 8143 TIP3 H2 HT 0.417000 1.0080 0 + 23071 WT1 8144 TIP3 OH2 OT -0.834000 15.9994 0 + 23072 WT1 8144 TIP3 H1 HT 0.417000 1.0080 0 + 23073 WT1 8144 TIP3 H2 HT 0.417000 1.0080 0 + 23074 WT1 8145 TIP3 OH2 OT -0.834000 15.9994 0 + 23075 WT1 8145 TIP3 H1 HT 0.417000 1.0080 0 + 23076 WT1 8145 TIP3 H2 HT 0.417000 1.0080 0 + 23077 WT1 8146 TIP3 OH2 OT -0.834000 15.9994 0 + 23078 WT1 8146 TIP3 H1 HT 0.417000 1.0080 0 + 23079 WT1 8146 TIP3 H2 HT 0.417000 1.0080 0 + 23080 WT1 8147 TIP3 OH2 OT -0.834000 15.9994 0 + 23081 WT1 8147 TIP3 H1 HT 0.417000 1.0080 0 + 23082 WT1 8147 TIP3 H2 HT 0.417000 1.0080 0 + 23083 WT1 8148 TIP3 OH2 OT -0.834000 15.9994 0 + 23084 WT1 8148 TIP3 H1 HT 0.417000 1.0080 0 + 23085 WT1 8148 TIP3 H2 HT 0.417000 1.0080 0 + 23086 WT1 8149 TIP3 OH2 OT -0.834000 15.9994 0 + 23087 WT1 8149 TIP3 H1 HT 0.417000 1.0080 0 + 23088 WT1 8149 TIP3 H2 HT 0.417000 1.0080 0 + 23089 WT1 8150 TIP3 OH2 OT -0.834000 15.9994 0 + 23090 WT1 8150 TIP3 H1 HT 0.417000 1.0080 0 + 23091 WT1 8150 TIP3 H2 HT 0.417000 1.0080 0 + 23092 WT1 8151 TIP3 OH2 OT -0.834000 15.9994 0 + 23093 WT1 8151 TIP3 H1 HT 0.417000 1.0080 0 + 23094 WT1 8151 TIP3 H2 HT 0.417000 1.0080 0 + 23095 WT1 8152 TIP3 OH2 OT -0.834000 15.9994 0 + 23096 WT1 8152 TIP3 H1 HT 0.417000 1.0080 0 + 23097 WT1 8152 TIP3 H2 HT 0.417000 1.0080 0 + 23098 WT1 8153 TIP3 OH2 OT -0.834000 15.9994 0 + 23099 WT1 8153 TIP3 H1 HT 0.417000 1.0080 0 + 23100 WT1 8153 TIP3 H2 HT 0.417000 1.0080 0 + 23101 WT1 8154 TIP3 OH2 OT -0.834000 15.9994 0 + 23102 WT1 8154 TIP3 H1 HT 0.417000 1.0080 0 + 23103 WT1 8154 TIP3 H2 HT 0.417000 1.0080 0 + 23104 WT1 8155 TIP3 OH2 OT -0.834000 15.9994 0 + 23105 WT1 8155 TIP3 H1 HT 0.417000 1.0080 0 + 23106 WT1 8155 TIP3 H2 HT 0.417000 1.0080 0 + 23107 WT1 8156 TIP3 OH2 OT -0.834000 15.9994 0 + 23108 WT1 8156 TIP3 H1 HT 0.417000 1.0080 0 + 23109 WT1 8156 TIP3 H2 HT 0.417000 1.0080 0 + 23110 WT1 8157 TIP3 OH2 OT -0.834000 15.9994 0 + 23111 WT1 8157 TIP3 H1 HT 0.417000 1.0080 0 + 23112 WT1 8157 TIP3 H2 HT 0.417000 1.0080 0 + 23113 WT1 8158 TIP3 OH2 OT -0.834000 15.9994 0 + 23114 WT1 8158 TIP3 H1 HT 0.417000 1.0080 0 + 23115 WT1 8158 TIP3 H2 HT 0.417000 1.0080 0 + 23116 WT1 8159 TIP3 OH2 OT -0.834000 15.9994 0 + 23117 WT1 8159 TIP3 H1 HT 0.417000 1.0080 0 + 23118 WT1 8159 TIP3 H2 HT 0.417000 1.0080 0 + 23119 WT1 8160 TIP3 OH2 OT -0.834000 15.9994 0 + 23120 WT1 8160 TIP3 H1 HT 0.417000 1.0080 0 + 23121 WT1 8160 TIP3 H2 HT 0.417000 1.0080 0 + 23122 WT1 8162 TIP3 OH2 OT -0.834000 15.9994 0 + 23123 WT1 8162 TIP3 H1 HT 0.417000 1.0080 0 + 23124 WT1 8162 TIP3 H2 HT 0.417000 1.0080 0 + 23125 WT1 8163 TIP3 OH2 OT -0.834000 15.9994 0 + 23126 WT1 8163 TIP3 H1 HT 0.417000 1.0080 0 + 23127 WT1 8163 TIP3 H2 HT 0.417000 1.0080 0 + 23128 WT1 8164 TIP3 OH2 OT -0.834000 15.9994 0 + 23129 WT1 8164 TIP3 H1 HT 0.417000 1.0080 0 + 23130 WT1 8164 TIP3 H2 HT 0.417000 1.0080 0 + 23131 WT1 8165 TIP3 OH2 OT -0.834000 15.9994 0 + 23132 WT1 8165 TIP3 H1 HT 0.417000 1.0080 0 + 23133 WT1 8165 TIP3 H2 HT 0.417000 1.0080 0 + 23134 WT1 8166 TIP3 OH2 OT -0.834000 15.9994 0 + 23135 WT1 8166 TIP3 H1 HT 0.417000 1.0080 0 + 23136 WT1 8166 TIP3 H2 HT 0.417000 1.0080 0 + 23137 WT1 8167 TIP3 OH2 OT -0.834000 15.9994 0 + 23138 WT1 8167 TIP3 H1 HT 0.417000 1.0080 0 + 23139 WT1 8167 TIP3 H2 HT 0.417000 1.0080 0 + 23140 WT1 8168 TIP3 OH2 OT -0.834000 15.9994 0 + 23141 WT1 8168 TIP3 H1 HT 0.417000 1.0080 0 + 23142 WT1 8168 TIP3 H2 HT 0.417000 1.0080 0 + 23143 WT1 8169 TIP3 OH2 OT -0.834000 15.9994 0 + 23144 WT1 8169 TIP3 H1 HT 0.417000 1.0080 0 + 23145 WT1 8169 TIP3 H2 HT 0.417000 1.0080 0 + 23146 WT1 8170 TIP3 OH2 OT -0.834000 15.9994 0 + 23147 WT1 8170 TIP3 H1 HT 0.417000 1.0080 0 + 23148 WT1 8170 TIP3 H2 HT 0.417000 1.0080 0 + 23149 WT1 8171 TIP3 OH2 OT -0.834000 15.9994 0 + 23150 WT1 8171 TIP3 H1 HT 0.417000 1.0080 0 + 23151 WT1 8171 TIP3 H2 HT 0.417000 1.0080 0 + 23152 WT1 8172 TIP3 OH2 OT -0.834000 15.9994 0 + 23153 WT1 8172 TIP3 H1 HT 0.417000 1.0080 0 + 23154 WT1 8172 TIP3 H2 HT 0.417000 1.0080 0 + 23155 WT1 8173 TIP3 OH2 OT -0.834000 15.9994 0 + 23156 WT1 8173 TIP3 H1 HT 0.417000 1.0080 0 + 23157 WT1 8173 TIP3 H2 HT 0.417000 1.0080 0 + 23158 WT1 8174 TIP3 OH2 OT -0.834000 15.9994 0 + 23159 WT1 8174 TIP3 H1 HT 0.417000 1.0080 0 + 23160 WT1 8174 TIP3 H2 HT 0.417000 1.0080 0 + 23161 WT1 8175 TIP3 OH2 OT -0.834000 15.9994 0 + 23162 WT1 8175 TIP3 H1 HT 0.417000 1.0080 0 + 23163 WT1 8175 TIP3 H2 HT 0.417000 1.0080 0 + 23164 WT1 8176 TIP3 OH2 OT -0.834000 15.9994 0 + 23165 WT1 8176 TIP3 H1 HT 0.417000 1.0080 0 + 23166 WT1 8176 TIP3 H2 HT 0.417000 1.0080 0 + 23167 WT1 8177 TIP3 OH2 OT -0.834000 15.9994 0 + 23168 WT1 8177 TIP3 H1 HT 0.417000 1.0080 0 + 23169 WT1 8177 TIP3 H2 HT 0.417000 1.0080 0 + 23170 WT1 8178 TIP3 OH2 OT -0.834000 15.9994 0 + 23171 WT1 8178 TIP3 H1 HT 0.417000 1.0080 0 + 23172 WT1 8178 TIP3 H2 HT 0.417000 1.0080 0 + 23173 WT1 8179 TIP3 OH2 OT -0.834000 15.9994 0 + 23174 WT1 8179 TIP3 H1 HT 0.417000 1.0080 0 + 23175 WT1 8179 TIP3 H2 HT 0.417000 1.0080 0 + 23176 WT1 8180 TIP3 OH2 OT -0.834000 15.9994 0 + 23177 WT1 8180 TIP3 H1 HT 0.417000 1.0080 0 + 23178 WT1 8180 TIP3 H2 HT 0.417000 1.0080 0 + 23179 WT1 8181 TIP3 OH2 OT -0.834000 15.9994 0 + 23180 WT1 8181 TIP3 H1 HT 0.417000 1.0080 0 + 23181 WT1 8181 TIP3 H2 HT 0.417000 1.0080 0 + 23182 WT1 8182 TIP3 OH2 OT -0.834000 15.9994 0 + 23183 WT1 8182 TIP3 H1 HT 0.417000 1.0080 0 + 23184 WT1 8182 TIP3 H2 HT 0.417000 1.0080 0 + 23185 WT1 8183 TIP3 OH2 OT -0.834000 15.9994 0 + 23186 WT1 8183 TIP3 H1 HT 0.417000 1.0080 0 + 23187 WT1 8183 TIP3 H2 HT 0.417000 1.0080 0 + 23188 WT1 8184 TIP3 OH2 OT -0.834000 15.9994 0 + 23189 WT1 8184 TIP3 H1 HT 0.417000 1.0080 0 + 23190 WT1 8184 TIP3 H2 HT 0.417000 1.0080 0 + 23191 WT1 8186 TIP3 OH2 OT -0.834000 15.9994 0 + 23192 WT1 8186 TIP3 H1 HT 0.417000 1.0080 0 + 23193 WT1 8186 TIP3 H2 HT 0.417000 1.0080 0 + 23194 WT1 8187 TIP3 OH2 OT -0.834000 15.9994 0 + 23195 WT1 8187 TIP3 H1 HT 0.417000 1.0080 0 + 23196 WT1 8187 TIP3 H2 HT 0.417000 1.0080 0 + 23197 WT1 8188 TIP3 OH2 OT -0.834000 15.9994 0 + 23198 WT1 8188 TIP3 H1 HT 0.417000 1.0080 0 + 23199 WT1 8188 TIP3 H2 HT 0.417000 1.0080 0 + 23200 WT1 8189 TIP3 OH2 OT -0.834000 15.9994 0 + 23201 WT1 8189 TIP3 H1 HT 0.417000 1.0080 0 + 23202 WT1 8189 TIP3 H2 HT 0.417000 1.0080 0 + 23203 WT1 8190 TIP3 OH2 OT -0.834000 15.9994 0 + 23204 WT1 8190 TIP3 H1 HT 0.417000 1.0080 0 + 23205 WT1 8190 TIP3 H2 HT 0.417000 1.0080 0 + 23206 WT1 8192 TIP3 OH2 OT -0.834000 15.9994 0 + 23207 WT1 8192 TIP3 H1 HT 0.417000 1.0080 0 + 23208 WT1 8192 TIP3 H2 HT 0.417000 1.0080 0 + 23209 WT1 8193 TIP3 OH2 OT -0.834000 15.9994 0 + 23210 WT1 8193 TIP3 H1 HT 0.417000 1.0080 0 + 23211 WT1 8193 TIP3 H2 HT 0.417000 1.0080 0 + 23212 WT1 8194 TIP3 OH2 OT -0.834000 15.9994 0 + 23213 WT1 8194 TIP3 H1 HT 0.417000 1.0080 0 + 23214 WT1 8194 TIP3 H2 HT 0.417000 1.0080 0 + 23215 WT1 8196 TIP3 OH2 OT -0.834000 15.9994 0 + 23216 WT1 8196 TIP3 H1 HT 0.417000 1.0080 0 + 23217 WT1 8196 TIP3 H2 HT 0.417000 1.0080 0 + 23218 WT1 8197 TIP3 OH2 OT -0.834000 15.9994 0 + 23219 WT1 8197 TIP3 H1 HT 0.417000 1.0080 0 + 23220 WT1 8197 TIP3 H2 HT 0.417000 1.0080 0 + 23221 WT1 8198 TIP3 OH2 OT -0.834000 15.9994 0 + 23222 WT1 8198 TIP3 H1 HT 0.417000 1.0080 0 + 23223 WT1 8198 TIP3 H2 HT 0.417000 1.0080 0 + 23224 WT1 8199 TIP3 OH2 OT -0.834000 15.9994 0 + 23225 WT1 8199 TIP3 H1 HT 0.417000 1.0080 0 + 23226 WT1 8199 TIP3 H2 HT 0.417000 1.0080 0 + 23227 WT1 8200 TIP3 OH2 OT -0.834000 15.9994 0 + 23228 WT1 8200 TIP3 H1 HT 0.417000 1.0080 0 + 23229 WT1 8200 TIP3 H2 HT 0.417000 1.0080 0 + 23230 WT1 8201 TIP3 OH2 OT -0.834000 15.9994 0 + 23231 WT1 8201 TIP3 H1 HT 0.417000 1.0080 0 + 23232 WT1 8201 TIP3 H2 HT 0.417000 1.0080 0 + 23233 WT1 8202 TIP3 OH2 OT -0.834000 15.9994 0 + 23234 WT1 8202 TIP3 H1 HT 0.417000 1.0080 0 + 23235 WT1 8202 TIP3 H2 HT 0.417000 1.0080 0 + 23236 WT1 8203 TIP3 OH2 OT -0.834000 15.9994 0 + 23237 WT1 8203 TIP3 H1 HT 0.417000 1.0080 0 + 23238 WT1 8203 TIP3 H2 HT 0.417000 1.0080 0 + 23239 WT1 8204 TIP3 OH2 OT -0.834000 15.9994 0 + 23240 WT1 8204 TIP3 H1 HT 0.417000 1.0080 0 + 23241 WT1 8204 TIP3 H2 HT 0.417000 1.0080 0 + 23242 WT1 8205 TIP3 OH2 OT -0.834000 15.9994 0 + 23243 WT1 8205 TIP3 H1 HT 0.417000 1.0080 0 + 23244 WT1 8205 TIP3 H2 HT 0.417000 1.0080 0 + 23245 WT1 8206 TIP3 OH2 OT -0.834000 15.9994 0 + 23246 WT1 8206 TIP3 H1 HT 0.417000 1.0080 0 + 23247 WT1 8206 TIP3 H2 HT 0.417000 1.0080 0 + 23248 WT1 8207 TIP3 OH2 OT -0.834000 15.9994 0 + 23249 WT1 8207 TIP3 H1 HT 0.417000 1.0080 0 + 23250 WT1 8207 TIP3 H2 HT 0.417000 1.0080 0 + 23251 WT1 8208 TIP3 OH2 OT -0.834000 15.9994 0 + 23252 WT1 8208 TIP3 H1 HT 0.417000 1.0080 0 + 23253 WT1 8208 TIP3 H2 HT 0.417000 1.0080 0 + 23254 WT1 8209 TIP3 OH2 OT -0.834000 15.9994 0 + 23255 WT1 8209 TIP3 H1 HT 0.417000 1.0080 0 + 23256 WT1 8209 TIP3 H2 HT 0.417000 1.0080 0 + 23257 WT1 8210 TIP3 OH2 OT -0.834000 15.9994 0 + 23258 WT1 8210 TIP3 H1 HT 0.417000 1.0080 0 + 23259 WT1 8210 TIP3 H2 HT 0.417000 1.0080 0 + 23260 WT1 8211 TIP3 OH2 OT -0.834000 15.9994 0 + 23261 WT1 8211 TIP3 H1 HT 0.417000 1.0080 0 + 23262 WT1 8211 TIP3 H2 HT 0.417000 1.0080 0 + 23263 WT1 8212 TIP3 OH2 OT -0.834000 15.9994 0 + 23264 WT1 8212 TIP3 H1 HT 0.417000 1.0080 0 + 23265 WT1 8212 TIP3 H2 HT 0.417000 1.0080 0 + 23266 WT1 8213 TIP3 OH2 OT -0.834000 15.9994 0 + 23267 WT1 8213 TIP3 H1 HT 0.417000 1.0080 0 + 23268 WT1 8213 TIP3 H2 HT 0.417000 1.0080 0 + 23269 WT1 8214 TIP3 OH2 OT -0.834000 15.9994 0 + 23270 WT1 8214 TIP3 H1 HT 0.417000 1.0080 0 + 23271 WT1 8214 TIP3 H2 HT 0.417000 1.0080 0 + 23272 WT1 8215 TIP3 OH2 OT -0.834000 15.9994 0 + 23273 WT1 8215 TIP3 H1 HT 0.417000 1.0080 0 + 23274 WT1 8215 TIP3 H2 HT 0.417000 1.0080 0 + 23275 WT1 8216 TIP3 OH2 OT -0.834000 15.9994 0 + 23276 WT1 8216 TIP3 H1 HT 0.417000 1.0080 0 + 23277 WT1 8216 TIP3 H2 HT 0.417000 1.0080 0 + 23278 WT1 8217 TIP3 OH2 OT -0.834000 15.9994 0 + 23279 WT1 8217 TIP3 H1 HT 0.417000 1.0080 0 + 23280 WT1 8217 TIP3 H2 HT 0.417000 1.0080 0 + 23281 WT1 8218 TIP3 OH2 OT -0.834000 15.9994 0 + 23282 WT1 8218 TIP3 H1 HT 0.417000 1.0080 0 + 23283 WT1 8218 TIP3 H2 HT 0.417000 1.0080 0 + 23284 WT1 8219 TIP3 OH2 OT -0.834000 15.9994 0 + 23285 WT1 8219 TIP3 H1 HT 0.417000 1.0080 0 + 23286 WT1 8219 TIP3 H2 HT 0.417000 1.0080 0 + 23287 WT1 8220 TIP3 OH2 OT -0.834000 15.9994 0 + 23288 WT1 8220 TIP3 H1 HT 0.417000 1.0080 0 + 23289 WT1 8220 TIP3 H2 HT 0.417000 1.0080 0 + 23290 WT1 8221 TIP3 OH2 OT -0.834000 15.9994 0 + 23291 WT1 8221 TIP3 H1 HT 0.417000 1.0080 0 + 23292 WT1 8221 TIP3 H2 HT 0.417000 1.0080 0 + 23293 WT1 8222 TIP3 OH2 OT -0.834000 15.9994 0 + 23294 WT1 8222 TIP3 H1 HT 0.417000 1.0080 0 + 23295 WT1 8222 TIP3 H2 HT 0.417000 1.0080 0 + 23296 WT1 8223 TIP3 OH2 OT -0.834000 15.9994 0 + 23297 WT1 8223 TIP3 H1 HT 0.417000 1.0080 0 + 23298 WT1 8223 TIP3 H2 HT 0.417000 1.0080 0 + 23299 WT1 8224 TIP3 OH2 OT -0.834000 15.9994 0 + 23300 WT1 8224 TIP3 H1 HT 0.417000 1.0080 0 + 23301 WT1 8224 TIP3 H2 HT 0.417000 1.0080 0 + 23302 WT1 8225 TIP3 OH2 OT -0.834000 15.9994 0 + 23303 WT1 8225 TIP3 H1 HT 0.417000 1.0080 0 + 23304 WT1 8225 TIP3 H2 HT 0.417000 1.0080 0 + 23305 WT1 8226 TIP3 OH2 OT -0.834000 15.9994 0 + 23306 WT1 8226 TIP3 H1 HT 0.417000 1.0080 0 + 23307 WT1 8226 TIP3 H2 HT 0.417000 1.0080 0 + 23308 WT1 8227 TIP3 OH2 OT -0.834000 15.9994 0 + 23309 WT1 8227 TIP3 H1 HT 0.417000 1.0080 0 + 23310 WT1 8227 TIP3 H2 HT 0.417000 1.0080 0 + 23311 WT1 8228 TIP3 OH2 OT -0.834000 15.9994 0 + 23312 WT1 8228 TIP3 H1 HT 0.417000 1.0080 0 + 23313 WT1 8228 TIP3 H2 HT 0.417000 1.0080 0 + 23314 WT1 8229 TIP3 OH2 OT -0.834000 15.9994 0 + 23315 WT1 8229 TIP3 H1 HT 0.417000 1.0080 0 + 23316 WT1 8229 TIP3 H2 HT 0.417000 1.0080 0 + 23317 WT1 8230 TIP3 OH2 OT -0.834000 15.9994 0 + 23318 WT1 8230 TIP3 H1 HT 0.417000 1.0080 0 + 23319 WT1 8230 TIP3 H2 HT 0.417000 1.0080 0 + 23320 WT1 8231 TIP3 OH2 OT -0.834000 15.9994 0 + 23321 WT1 8231 TIP3 H1 HT 0.417000 1.0080 0 + 23322 WT1 8231 TIP3 H2 HT 0.417000 1.0080 0 + 23323 WT1 8233 TIP3 OH2 OT -0.834000 15.9994 0 + 23324 WT1 8233 TIP3 H1 HT 0.417000 1.0080 0 + 23325 WT1 8233 TIP3 H2 HT 0.417000 1.0080 0 + 23326 WT1 8234 TIP3 OH2 OT -0.834000 15.9994 0 + 23327 WT1 8234 TIP3 H1 HT 0.417000 1.0080 0 + 23328 WT1 8234 TIP3 H2 HT 0.417000 1.0080 0 + 23329 WT1 8235 TIP3 OH2 OT -0.834000 15.9994 0 + 23330 WT1 8235 TIP3 H1 HT 0.417000 1.0080 0 + 23331 WT1 8235 TIP3 H2 HT 0.417000 1.0080 0 + 23332 WT1 8236 TIP3 OH2 OT -0.834000 15.9994 0 + 23333 WT1 8236 TIP3 H1 HT 0.417000 1.0080 0 + 23334 WT1 8236 TIP3 H2 HT 0.417000 1.0080 0 + 23335 WT1 8237 TIP3 OH2 OT -0.834000 15.9994 0 + 23336 WT1 8237 TIP3 H1 HT 0.417000 1.0080 0 + 23337 WT1 8237 TIP3 H2 HT 0.417000 1.0080 0 + 23338 WT1 8238 TIP3 OH2 OT -0.834000 15.9994 0 + 23339 WT1 8238 TIP3 H1 HT 0.417000 1.0080 0 + 23340 WT1 8238 TIP3 H2 HT 0.417000 1.0080 0 + 23341 WT1 8239 TIP3 OH2 OT -0.834000 15.9994 0 + 23342 WT1 8239 TIP3 H1 HT 0.417000 1.0080 0 + 23343 WT1 8239 TIP3 H2 HT 0.417000 1.0080 0 + 23344 WT1 8240 TIP3 OH2 OT -0.834000 15.9994 0 + 23345 WT1 8240 TIP3 H1 HT 0.417000 1.0080 0 + 23346 WT1 8240 TIP3 H2 HT 0.417000 1.0080 0 + 23347 WT1 8241 TIP3 OH2 OT -0.834000 15.9994 0 + 23348 WT1 8241 TIP3 H1 HT 0.417000 1.0080 0 + 23349 WT1 8241 TIP3 H2 HT 0.417000 1.0080 0 + 23350 WT1 8242 TIP3 OH2 OT -0.834000 15.9994 0 + 23351 WT1 8242 TIP3 H1 HT 0.417000 1.0080 0 + 23352 WT1 8242 TIP3 H2 HT 0.417000 1.0080 0 + 23353 WT1 8243 TIP3 OH2 OT -0.834000 15.9994 0 + 23354 WT1 8243 TIP3 H1 HT 0.417000 1.0080 0 + 23355 WT1 8243 TIP3 H2 HT 0.417000 1.0080 0 + 23356 WT1 8244 TIP3 OH2 OT -0.834000 15.9994 0 + 23357 WT1 8244 TIP3 H1 HT 0.417000 1.0080 0 + 23358 WT1 8244 TIP3 H2 HT 0.417000 1.0080 0 + 23359 WT1 8245 TIP3 OH2 OT -0.834000 15.9994 0 + 23360 WT1 8245 TIP3 H1 HT 0.417000 1.0080 0 + 23361 WT1 8245 TIP3 H2 HT 0.417000 1.0080 0 + 23362 WT1 8246 TIP3 OH2 OT -0.834000 15.9994 0 + 23363 WT1 8246 TIP3 H1 HT 0.417000 1.0080 0 + 23364 WT1 8246 TIP3 H2 HT 0.417000 1.0080 0 + 23365 WT1 8247 TIP3 OH2 OT -0.834000 15.9994 0 + 23366 WT1 8247 TIP3 H1 HT 0.417000 1.0080 0 + 23367 WT1 8247 TIP3 H2 HT 0.417000 1.0080 0 + 23368 WT1 8248 TIP3 OH2 OT -0.834000 15.9994 0 + 23369 WT1 8248 TIP3 H1 HT 0.417000 1.0080 0 + 23370 WT1 8248 TIP3 H2 HT 0.417000 1.0080 0 + 23371 WT1 8249 TIP3 OH2 OT -0.834000 15.9994 0 + 23372 WT1 8249 TIP3 H1 HT 0.417000 1.0080 0 + 23373 WT1 8249 TIP3 H2 HT 0.417000 1.0080 0 + 23374 WT1 8250 TIP3 OH2 OT -0.834000 15.9994 0 + 23375 WT1 8250 TIP3 H1 HT 0.417000 1.0080 0 + 23376 WT1 8250 TIP3 H2 HT 0.417000 1.0080 0 + 23377 WT1 8251 TIP3 OH2 OT -0.834000 15.9994 0 + 23378 WT1 8251 TIP3 H1 HT 0.417000 1.0080 0 + 23379 WT1 8251 TIP3 H2 HT 0.417000 1.0080 0 + 23380 WT1 8252 TIP3 OH2 OT -0.834000 15.9994 0 + 23381 WT1 8252 TIP3 H1 HT 0.417000 1.0080 0 + 23382 WT1 8252 TIP3 H2 HT 0.417000 1.0080 0 + 23383 WT1 8253 TIP3 OH2 OT -0.834000 15.9994 0 + 23384 WT1 8253 TIP3 H1 HT 0.417000 1.0080 0 + 23385 WT1 8253 TIP3 H2 HT 0.417000 1.0080 0 + 23386 WT1 8254 TIP3 OH2 OT -0.834000 15.9994 0 + 23387 WT1 8254 TIP3 H1 HT 0.417000 1.0080 0 + 23388 WT1 8254 TIP3 H2 HT 0.417000 1.0080 0 + 23389 WT1 8255 TIP3 OH2 OT -0.834000 15.9994 0 + 23390 WT1 8255 TIP3 H1 HT 0.417000 1.0080 0 + 23391 WT1 8255 TIP3 H2 HT 0.417000 1.0080 0 + 23392 WT1 8256 TIP3 OH2 OT -0.834000 15.9994 0 + 23393 WT1 8256 TIP3 H1 HT 0.417000 1.0080 0 + 23394 WT1 8256 TIP3 H2 HT 0.417000 1.0080 0 + 23395 WT1 8257 TIP3 OH2 OT -0.834000 15.9994 0 + 23396 WT1 8257 TIP3 H1 HT 0.417000 1.0080 0 + 23397 WT1 8257 TIP3 H2 HT 0.417000 1.0080 0 + 23398 WT1 8258 TIP3 OH2 OT -0.834000 15.9994 0 + 23399 WT1 8258 TIP3 H1 HT 0.417000 1.0080 0 + 23400 WT1 8258 TIP3 H2 HT 0.417000 1.0080 0 + 23401 WT1 8259 TIP3 OH2 OT -0.834000 15.9994 0 + 23402 WT1 8259 TIP3 H1 HT 0.417000 1.0080 0 + 23403 WT1 8259 TIP3 H2 HT 0.417000 1.0080 0 + 23404 WT1 8260 TIP3 OH2 OT -0.834000 15.9994 0 + 23405 WT1 8260 TIP3 H1 HT 0.417000 1.0080 0 + 23406 WT1 8260 TIP3 H2 HT 0.417000 1.0080 0 + 23407 WT1 8261 TIP3 OH2 OT -0.834000 15.9994 0 + 23408 WT1 8261 TIP3 H1 HT 0.417000 1.0080 0 + 23409 WT1 8261 TIP3 H2 HT 0.417000 1.0080 0 + 23410 WT1 8262 TIP3 OH2 OT -0.834000 15.9994 0 + 23411 WT1 8262 TIP3 H1 HT 0.417000 1.0080 0 + 23412 WT1 8262 TIP3 H2 HT 0.417000 1.0080 0 + 23413 WT1 8263 TIP3 OH2 OT -0.834000 15.9994 0 + 23414 WT1 8263 TIP3 H1 HT 0.417000 1.0080 0 + 23415 WT1 8263 TIP3 H2 HT 0.417000 1.0080 0 + 23416 WT1 8264 TIP3 OH2 OT -0.834000 15.9994 0 + 23417 WT1 8264 TIP3 H1 HT 0.417000 1.0080 0 + 23418 WT1 8264 TIP3 H2 HT 0.417000 1.0080 0 + 23419 WT1 8265 TIP3 OH2 OT -0.834000 15.9994 0 + 23420 WT1 8265 TIP3 H1 HT 0.417000 1.0080 0 + 23421 WT1 8265 TIP3 H2 HT 0.417000 1.0080 0 + 23422 WT1 8266 TIP3 OH2 OT -0.834000 15.9994 0 + 23423 WT1 8266 TIP3 H1 HT 0.417000 1.0080 0 + 23424 WT1 8266 TIP3 H2 HT 0.417000 1.0080 0 + 23425 WT1 8267 TIP3 OH2 OT -0.834000 15.9994 0 + 23426 WT1 8267 TIP3 H1 HT 0.417000 1.0080 0 + 23427 WT1 8267 TIP3 H2 HT 0.417000 1.0080 0 + 23428 WT1 8268 TIP3 OH2 OT -0.834000 15.9994 0 + 23429 WT1 8268 TIP3 H1 HT 0.417000 1.0080 0 + 23430 WT1 8268 TIP3 H2 HT 0.417000 1.0080 0 + 23431 WT1 8269 TIP3 OH2 OT -0.834000 15.9994 0 + 23432 WT1 8269 TIP3 H1 HT 0.417000 1.0080 0 + 23433 WT1 8269 TIP3 H2 HT 0.417000 1.0080 0 + 23434 WT1 8271 TIP3 OH2 OT -0.834000 15.9994 0 + 23435 WT1 8271 TIP3 H1 HT 0.417000 1.0080 0 + 23436 WT1 8271 TIP3 H2 HT 0.417000 1.0080 0 + 23437 WT1 8272 TIP3 OH2 OT -0.834000 15.9994 0 + 23438 WT1 8272 TIP3 H1 HT 0.417000 1.0080 0 + 23439 WT1 8272 TIP3 H2 HT 0.417000 1.0080 0 + 23440 WT1 8273 TIP3 OH2 OT -0.834000 15.9994 0 + 23441 WT1 8273 TIP3 H1 HT 0.417000 1.0080 0 + 23442 WT1 8273 TIP3 H2 HT 0.417000 1.0080 0 + 23443 WT1 8274 TIP3 OH2 OT -0.834000 15.9994 0 + 23444 WT1 8274 TIP3 H1 HT 0.417000 1.0080 0 + 23445 WT1 8274 TIP3 H2 HT 0.417000 1.0080 0 + 23446 WT1 8276 TIP3 OH2 OT -0.834000 15.9994 0 + 23447 WT1 8276 TIP3 H1 HT 0.417000 1.0080 0 + 23448 WT1 8276 TIP3 H2 HT 0.417000 1.0080 0 + 23449 WT1 8277 TIP3 OH2 OT -0.834000 15.9994 0 + 23450 WT1 8277 TIP3 H1 HT 0.417000 1.0080 0 + 23451 WT1 8277 TIP3 H2 HT 0.417000 1.0080 0 + 23452 WT1 8278 TIP3 OH2 OT -0.834000 15.9994 0 + 23453 WT1 8278 TIP3 H1 HT 0.417000 1.0080 0 + 23454 WT1 8278 TIP3 H2 HT 0.417000 1.0080 0 + 23455 WT1 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23774 WT1 8390 TIP3 H1 HT 0.417000 1.0080 0 + 23775 WT1 8390 TIP3 H2 HT 0.417000 1.0080 0 + 23776 WT1 8391 TIP3 OH2 OT -0.834000 15.9994 0 + 23777 WT1 8391 TIP3 H1 HT 0.417000 1.0080 0 + 23778 WT1 8391 TIP3 H2 HT 0.417000 1.0080 0 + 23779 WT1 8392 TIP3 OH2 OT -0.834000 15.9994 0 + 23780 WT1 8392 TIP3 H1 HT 0.417000 1.0080 0 + 23781 WT1 8392 TIP3 H2 HT 0.417000 1.0080 0 + 23782 WT1 8393 TIP3 OH2 OT -0.834000 15.9994 0 + 23783 WT1 8393 TIP3 H1 HT 0.417000 1.0080 0 + 23784 WT1 8393 TIP3 H2 HT 0.417000 1.0080 0 + 23785 WT1 8394 TIP3 OH2 OT -0.834000 15.9994 0 + 23786 WT1 8394 TIP3 H1 HT 0.417000 1.0080 0 + 23787 WT1 8394 TIP3 H2 HT 0.417000 1.0080 0 + 23788 WT1 8396 TIP3 OH2 OT -0.834000 15.9994 0 + 23789 WT1 8396 TIP3 H1 HT 0.417000 1.0080 0 + 23790 WT1 8396 TIP3 H2 HT 0.417000 1.0080 0 + 23791 WT1 8397 TIP3 OH2 OT -0.834000 15.9994 0 + 23792 WT1 8397 TIP3 H1 HT 0.417000 1.0080 0 + 23793 WT1 8397 TIP3 H2 HT 0.417000 1.0080 0 + 23794 WT1 8398 TIP3 OH2 OT -0.834000 15.9994 0 + 23795 WT1 8398 TIP3 H1 HT 0.417000 1.0080 0 + 23796 WT1 8398 TIP3 H2 HT 0.417000 1.0080 0 + 23797 WT1 8399 TIP3 OH2 OT -0.834000 15.9994 0 + 23798 WT1 8399 TIP3 H1 HT 0.417000 1.0080 0 + 23799 WT1 8399 TIP3 H2 HT 0.417000 1.0080 0 + 23800 WT1 8400 TIP3 OH2 OT -0.834000 15.9994 0 + 23801 WT1 8400 TIP3 H1 HT 0.417000 1.0080 0 + 23802 WT1 8400 TIP3 H2 HT 0.417000 1.0080 0 + 23803 WT1 8402 TIP3 OH2 OT -0.834000 15.9994 0 + 23804 WT1 8402 TIP3 H1 HT 0.417000 1.0080 0 + 23805 WT1 8402 TIP3 H2 HT 0.417000 1.0080 0 + 23806 WT1 8403 TIP3 OH2 OT -0.834000 15.9994 0 + 23807 WT1 8403 TIP3 H1 HT 0.417000 1.0080 0 + 23808 WT1 8403 TIP3 H2 HT 0.417000 1.0080 0 + 23809 WT1 8404 TIP3 OH2 OT -0.834000 15.9994 0 + 23810 WT1 8404 TIP3 H1 HT 0.417000 1.0080 0 + 23811 WT1 8404 TIP3 H2 HT 0.417000 1.0080 0 + 23812 WT1 8405 TIP3 OH2 OT -0.834000 15.9994 0 + 23813 WT1 8405 TIP3 H1 HT 0.417000 1.0080 0 + 23814 WT1 8405 TIP3 H2 HT 0.417000 1.0080 0 + 23815 WT1 8406 TIP3 OH2 OT -0.834000 15.9994 0 + 23816 WT1 8406 TIP3 H1 HT 0.417000 1.0080 0 + 23817 WT1 8406 TIP3 H2 HT 0.417000 1.0080 0 + 23818 WT1 8408 TIP3 OH2 OT -0.834000 15.9994 0 + 23819 WT1 8408 TIP3 H1 HT 0.417000 1.0080 0 + 23820 WT1 8408 TIP3 H2 HT 0.417000 1.0080 0 + 23821 WT1 8409 TIP3 OH2 OT -0.834000 15.9994 0 + 23822 WT1 8409 TIP3 H1 HT 0.417000 1.0080 0 + 23823 WT1 8409 TIP3 H2 HT 0.417000 1.0080 0 + 23824 WT1 8410 TIP3 OH2 OT -0.834000 15.9994 0 + 23825 WT1 8410 TIP3 H1 HT 0.417000 1.0080 0 + 23826 WT1 8410 TIP3 H2 HT 0.417000 1.0080 0 + 23827 WT1 8411 TIP3 OH2 OT -0.834000 15.9994 0 + 23828 WT1 8411 TIP3 H1 HT 0.417000 1.0080 0 + 23829 WT1 8411 TIP3 H2 HT 0.417000 1.0080 0 + 23830 WT1 8412 TIP3 OH2 OT -0.834000 15.9994 0 + 23831 WT1 8412 TIP3 H1 HT 0.417000 1.0080 0 + 23832 WT1 8412 TIP3 H2 HT 0.417000 1.0080 0 + 23833 WT1 8413 TIP3 OH2 OT -0.834000 15.9994 0 + 23834 WT1 8413 TIP3 H1 HT 0.417000 1.0080 0 + 23835 WT1 8413 TIP3 H2 HT 0.417000 1.0080 0 + 23836 WT1 8414 TIP3 OH2 OT -0.834000 15.9994 0 + 23837 WT1 8414 TIP3 H1 HT 0.417000 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23859 WT1 8422 TIP3 H2 HT 0.417000 1.0080 0 + 23860 WT1 8423 TIP3 OH2 OT -0.834000 15.9994 0 + 23861 WT1 8423 TIP3 H1 HT 0.417000 1.0080 0 + 23862 WT1 8423 TIP3 H2 HT 0.417000 1.0080 0 + 23863 WT1 8424 TIP3 OH2 OT -0.834000 15.9994 0 + 23864 WT1 8424 TIP3 H1 HT 0.417000 1.0080 0 + 23865 WT1 8424 TIP3 H2 HT 0.417000 1.0080 0 + 23866 WT1 8425 TIP3 OH2 OT -0.834000 15.9994 0 + 23867 WT1 8425 TIP3 H1 HT 0.417000 1.0080 0 + 23868 WT1 8425 TIP3 H2 HT 0.417000 1.0080 0 + 23869 WT1 8426 TIP3 OH2 OT -0.834000 15.9994 0 + 23870 WT1 8426 TIP3 H1 HT 0.417000 1.0080 0 + 23871 WT1 8426 TIP3 H2 HT 0.417000 1.0080 0 + 23872 WT1 8427 TIP3 OH2 OT -0.834000 15.9994 0 + 23873 WT1 8427 TIP3 H1 HT 0.417000 1.0080 0 + 23874 WT1 8427 TIP3 H2 HT 0.417000 1.0080 0 + 23875 WT1 8428 TIP3 OH2 OT -0.834000 15.9994 0 + 23876 WT1 8428 TIP3 H1 HT 0.417000 1.0080 0 + 23877 WT1 8428 TIP3 H2 HT 0.417000 1.0080 0 + 23878 WT1 8429 TIP3 OH2 OT -0.834000 15.9994 0 + 23879 WT1 8429 TIP3 H1 HT 0.417000 1.0080 0 + 23880 WT1 8429 TIP3 H2 HT 0.417000 1.0080 0 + 23881 WT1 8430 TIP3 OH2 OT -0.834000 15.9994 0 + 23882 WT1 8430 TIP3 H1 HT 0.417000 1.0080 0 + 23883 WT1 8430 TIP3 H2 HT 0.417000 1.0080 0 + 23884 WT1 8431 TIP3 OH2 OT -0.834000 15.9994 0 + 23885 WT1 8431 TIP3 H1 HT 0.417000 1.0080 0 + 23886 WT1 8431 TIP3 H2 HT 0.417000 1.0080 0 + 23887 WT1 8432 TIP3 OH2 OT -0.834000 15.9994 0 + 23888 WT1 8432 TIP3 H1 HT 0.417000 1.0080 0 + 23889 WT1 8432 TIP3 H2 HT 0.417000 1.0080 0 + 23890 WT1 8433 TIP3 OH2 OT -0.834000 15.9994 0 + 23891 WT1 8433 TIP3 H1 HT 0.417000 1.0080 0 + 23892 WT1 8433 TIP3 H2 HT 0.417000 1.0080 0 + 23893 WT1 8434 TIP3 OH2 OT -0.834000 15.9994 0 + 23894 WT1 8434 TIP3 H1 HT 0.417000 1.0080 0 + 23895 WT1 8434 TIP3 H2 HT 0.417000 1.0080 0 + 23896 WT1 8435 TIP3 OH2 OT -0.834000 15.9994 0 + 23897 WT1 8435 TIP3 H1 HT 0.417000 1.0080 0 + 23898 WT1 8435 TIP3 H2 HT 0.417000 1.0080 0 + 23899 WT1 8436 TIP3 OH2 OT -0.834000 15.9994 0 + 23900 WT1 8436 TIP3 H1 HT 0.417000 1.0080 0 + 23901 WT1 8436 TIP3 H2 HT 0.417000 1.0080 0 + 23902 WT1 8437 TIP3 OH2 OT -0.834000 15.9994 0 + 23903 WT1 8437 TIP3 H1 HT 0.417000 1.0080 0 + 23904 WT1 8437 TIP3 H2 HT 0.417000 1.0080 0 + 23905 WT1 8438 TIP3 OH2 OT -0.834000 15.9994 0 + 23906 WT1 8438 TIP3 H1 HT 0.417000 1.0080 0 + 23907 WT1 8438 TIP3 H2 HT 0.417000 1.0080 0 + 23908 WT1 8439 TIP3 OH2 OT -0.834000 15.9994 0 + 23909 WT1 8439 TIP3 H1 HT 0.417000 1.0080 0 + 23910 WT1 8439 TIP3 H2 HT 0.417000 1.0080 0 + 23911 WT1 8441 TIP3 OH2 OT -0.834000 15.9994 0 + 23912 WT1 8441 TIP3 H1 HT 0.417000 1.0080 0 + 23913 WT1 8441 TIP3 H2 HT 0.417000 1.0080 0 + 23914 WT1 8442 TIP3 OH2 OT -0.834000 15.9994 0 + 23915 WT1 8442 TIP3 H1 HT 0.417000 1.0080 0 + 23916 WT1 8442 TIP3 H2 HT 0.417000 1.0080 0 + 23917 WT1 8443 TIP3 OH2 OT -0.834000 15.9994 0 + 23918 WT1 8443 TIP3 H1 HT 0.417000 1.0080 0 + 23919 WT1 8443 TIP3 H2 HT 0.417000 1.0080 0 + 23920 WT1 8444 TIP3 OH2 OT -0.834000 15.9994 0 + 23921 WT1 8444 TIP3 H1 HT 0.417000 1.0080 0 + 23922 WT1 8444 TIP3 H2 HT 0.417000 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23944 WT1 8455 TIP3 OH2 OT -0.834000 15.9994 0 + 23945 WT1 8455 TIP3 H1 HT 0.417000 1.0080 0 + 23946 WT1 8455 TIP3 H2 HT 0.417000 1.0080 0 + 23947 WT1 8456 TIP3 OH2 OT -0.834000 15.9994 0 + 23948 WT1 8456 TIP3 H1 HT 0.417000 1.0080 0 + 23949 WT1 8456 TIP3 H2 HT 0.417000 1.0080 0 + 23950 WT1 8457 TIP3 OH2 OT -0.834000 15.9994 0 + 23951 WT1 8457 TIP3 H1 HT 0.417000 1.0080 0 + 23952 WT1 8457 TIP3 H2 HT 0.417000 1.0080 0 + 23953 WT1 8458 TIP3 OH2 OT -0.834000 15.9994 0 + 23954 WT1 8458 TIP3 H1 HT 0.417000 1.0080 0 + 23955 WT1 8458 TIP3 H2 HT 0.417000 1.0080 0 + 23956 WT1 8459 TIP3 OH2 OT -0.834000 15.9994 0 + 23957 WT1 8459 TIP3 H1 HT 0.417000 1.0080 0 + 23958 WT1 8459 TIP3 H2 HT 0.417000 1.0080 0 + 23959 WT1 8460 TIP3 OH2 OT -0.834000 15.9994 0 + 23960 WT1 8460 TIP3 H1 HT 0.417000 1.0080 0 + 23961 WT1 8460 TIP3 H2 HT 0.417000 1.0080 0 + 23962 WT1 8461 TIP3 OH2 OT -0.834000 15.9994 0 + 23963 WT1 8461 TIP3 H1 HT 0.417000 1.0080 0 + 23964 WT1 8461 TIP3 H2 HT 0.417000 1.0080 0 + 23965 WT1 8462 TIP3 OH2 OT -0.834000 15.9994 0 + 23966 WT1 8462 TIP3 H1 HT 0.417000 1.0080 0 + 23967 WT1 8462 TIP3 H2 HT 0.417000 1.0080 0 + 23968 WT1 8463 TIP3 OH2 OT -0.834000 15.9994 0 + 23969 WT1 8463 TIP3 H1 HT 0.417000 1.0080 0 + 23970 WT1 8463 TIP3 H2 HT 0.417000 1.0080 0 + 23971 WT1 8464 TIP3 OH2 OT -0.834000 15.9994 0 + 23972 WT1 8464 TIP3 H1 HT 0.417000 1.0080 0 + 23973 WT1 8464 TIP3 H2 HT 0.417000 1.0080 0 + 23974 WT1 8465 TIP3 OH2 OT -0.834000 15.9994 0 + 23975 WT1 8465 TIP3 H1 HT 0.417000 1.0080 0 + 23976 WT1 8465 TIP3 H2 HT 0.417000 1.0080 0 + 23977 WT1 8466 TIP3 OH2 OT -0.834000 15.9994 0 + 23978 WT1 8466 TIP3 H1 HT 0.417000 1.0080 0 + 23979 WT1 8466 TIP3 H2 HT 0.417000 1.0080 0 + 23980 WT1 8467 TIP3 OH2 OT -0.834000 15.9994 0 + 23981 WT1 8467 TIP3 H1 HT 0.417000 1.0080 0 + 23982 WT1 8467 TIP3 H2 HT 0.417000 1.0080 0 + 23983 WT1 8468 TIP3 OH2 OT -0.834000 15.9994 0 + 23984 WT1 8468 TIP3 H1 HT 0.417000 1.0080 0 + 23985 WT1 8468 TIP3 H2 HT 0.417000 1.0080 0 + 23986 WT1 8469 TIP3 OH2 OT -0.834000 15.9994 0 + 23987 WT1 8469 TIP3 H1 HT 0.417000 1.0080 0 + 23988 WT1 8469 TIP3 H2 HT 0.417000 1.0080 0 + 23989 WT1 8470 TIP3 OH2 OT -0.834000 15.9994 0 + 23990 WT1 8470 TIP3 H1 HT 0.417000 1.0080 0 + 23991 WT1 8470 TIP3 H2 HT 0.417000 1.0080 0 + 23992 WT1 8472 TIP3 OH2 OT -0.834000 15.9994 0 + 23993 WT1 8472 TIP3 H1 HT 0.417000 1.0080 0 + 23994 WT1 8472 TIP3 H2 HT 0.417000 1.0080 0 + 23995 WT1 8473 TIP3 OH2 OT -0.834000 15.9994 0 + 23996 WT1 8473 TIP3 H1 HT 0.417000 1.0080 0 + 23997 WT1 8473 TIP3 H2 HT 0.417000 1.0080 0 + 23998 WT1 8474 TIP3 OH2 OT -0.834000 15.9994 0 + 23999 WT1 8474 TIP3 H1 HT 0.417000 1.0080 0 + 24000 WT1 8474 TIP3 H2 HT 0.417000 1.0080 0 + 24001 WT1 8475 TIP3 OH2 OT -0.834000 15.9994 0 + 24002 WT1 8475 TIP3 H1 HT 0.417000 1.0080 0 + 24003 WT1 8475 TIP3 H2 HT 0.417000 1.0080 0 + 24004 WT1 8476 TIP3 OH2 OT -0.834000 15.9994 0 + 24005 WT1 8476 TIP3 H1 HT 0.417000 1.0080 0 + 24006 WT1 8476 TIP3 H2 HT 0.417000 1.0080 0 + 24007 WT1 8477 TIP3 OH2 OT -0.834000 15.9994 0 + 24008 WT1 8477 TIP3 H1 HT 0.417000 1.0080 0 + 24009 WT1 8477 TIP3 H2 HT 0.417000 1.0080 0 + 24010 WT1 8478 TIP3 OH2 OT -0.834000 15.9994 0 + 24011 WT1 8478 TIP3 H1 HT 0.417000 1.0080 0 + 24012 WT1 8478 TIP3 H2 HT 0.417000 1.0080 0 + 24013 WT1 8479 TIP3 OH2 OT -0.834000 15.9994 0 + 24014 WT1 8479 TIP3 H1 HT 0.417000 1.0080 0 + 24015 WT1 8479 TIP3 H2 HT 0.417000 1.0080 0 + 24016 WT1 8480 TIP3 OH2 OT -0.834000 15.9994 0 + 24017 WT1 8480 TIP3 H1 HT 0.417000 1.0080 0 + 24018 WT1 8480 TIP3 H2 HT 0.417000 1.0080 0 + 24019 WT1 8481 TIP3 OH2 OT -0.834000 15.9994 0 + 24020 WT1 8481 TIP3 H1 HT 0.417000 1.0080 0 + 24021 WT1 8481 TIP3 H2 HT 0.417000 1.0080 0 + 24022 WT1 8482 TIP3 OH2 OT -0.834000 15.9994 0 + 24023 WT1 8482 TIP3 H1 HT 0.417000 1.0080 0 + 24024 WT1 8482 TIP3 H2 HT 0.417000 1.0080 0 + 24025 WT1 8483 TIP3 OH2 OT -0.834000 15.9994 0 + 24026 WT1 8483 TIP3 H1 HT 0.417000 1.0080 0 + 24027 WT1 8483 TIP3 H2 HT 0.417000 1.0080 0 + 24028 WT1 8484 TIP3 OH2 OT -0.834000 15.9994 0 + 24029 WT1 8484 TIP3 H1 HT 0.417000 1.0080 0 + 24030 WT1 8484 TIP3 H2 HT 0.417000 1.0080 0 + 24031 WT1 8485 TIP3 OH2 OT -0.834000 15.9994 0 + 24032 WT1 8485 TIP3 H1 HT 0.417000 1.0080 0 + 24033 WT1 8485 TIP3 H2 HT 0.417000 1.0080 0 + 24034 WT1 8486 TIP3 OH2 OT -0.834000 15.9994 0 + 24035 WT1 8486 TIP3 H1 HT 0.417000 1.0080 0 + 24036 WT1 8486 TIP3 H2 HT 0.417000 1.0080 0 + 24037 WT1 8487 TIP3 OH2 OT -0.834000 15.9994 0 + 24038 WT1 8487 TIP3 H1 HT 0.417000 1.0080 0 + 24039 WT1 8487 TIP3 H2 HT 0.417000 1.0080 0 + 24040 WT1 8488 TIP3 OH2 OT -0.834000 15.9994 0 + 24041 WT1 8488 TIP3 H1 HT 0.417000 1.0080 0 + 24042 WT1 8488 TIP3 H2 HT 0.417000 1.0080 0 + 24043 WT1 8489 TIP3 OH2 OT -0.834000 15.9994 0 + 24044 WT1 8489 TIP3 H1 HT 0.417000 1.0080 0 + 24045 WT1 8489 TIP3 H2 HT 0.417000 1.0080 0 + 24046 WT1 8490 TIP3 OH2 OT -0.834000 15.9994 0 + 24047 WT1 8490 TIP3 H1 HT 0.417000 1.0080 0 + 24048 WT1 8490 TIP3 H2 HT 0.417000 1.0080 0 + 24049 WT1 8491 TIP3 OH2 OT -0.834000 15.9994 0 + 24050 WT1 8491 TIP3 H1 HT 0.417000 1.0080 0 + 24051 WT1 8491 TIP3 H2 HT 0.417000 1.0080 0 + 24052 WT1 8492 TIP3 OH2 OT -0.834000 15.9994 0 + 24053 WT1 8492 TIP3 H1 HT 0.417000 1.0080 0 + 24054 WT1 8492 TIP3 H2 HT 0.417000 1.0080 0 + 24055 WT1 8493 TIP3 OH2 OT -0.834000 15.9994 0 + 24056 WT1 8493 TIP3 H1 HT 0.417000 1.0080 0 + 24057 WT1 8493 TIP3 H2 HT 0.417000 1.0080 0 + 24058 WT1 8494 TIP3 OH2 OT -0.834000 15.9994 0 + 24059 WT1 8494 TIP3 H1 HT 0.417000 1.0080 0 + 24060 WT1 8494 TIP3 H2 HT 0.417000 1.0080 0 + 24061 WT1 8495 TIP3 OH2 OT -0.834000 15.9994 0 + 24062 WT1 8495 TIP3 H1 HT 0.417000 1.0080 0 + 24063 WT1 8495 TIP3 H2 HT 0.417000 1.0080 0 + 24064 WT1 8496 TIP3 OH2 OT -0.834000 15.9994 0 + 24065 WT1 8496 TIP3 H1 HT 0.417000 1.0080 0 + 24066 WT1 8496 TIP3 H2 HT 0.417000 1.0080 0 + 24067 WT1 8497 TIP3 OH2 OT -0.834000 15.9994 0 + 24068 WT1 8497 TIP3 H1 HT 0.417000 1.0080 0 + 24069 WT1 8497 TIP3 H2 HT 0.417000 1.0080 0 + 24070 WT1 8498 TIP3 OH2 OT -0.834000 15.9994 0 + 24071 WT1 8498 TIP3 H1 HT 0.417000 1.0080 0 + 24072 WT1 8498 TIP3 H2 HT 0.417000 1.0080 0 + 24073 WT1 8499 TIP3 OH2 OT -0.834000 15.9994 0 + 24074 WT1 8499 TIP3 H1 HT 0.417000 1.0080 0 + 24075 WT1 8499 TIP3 H2 HT 0.417000 1.0080 0 + 24076 WT1 8501 TIP3 OH2 OT -0.834000 15.9994 0 + 24077 WT1 8501 TIP3 H1 HT 0.417000 1.0080 0 + 24078 WT1 8501 TIP3 H2 HT 0.417000 1.0080 0 + 24079 WT1 8502 TIP3 OH2 OT -0.834000 15.9994 0 + 24080 WT1 8502 TIP3 H1 HT 0.417000 1.0080 0 + 24081 WT1 8502 TIP3 H2 HT 0.417000 1.0080 0 + 24082 WT1 8503 TIP3 OH2 OT -0.834000 15.9994 0 + 24083 WT1 8503 TIP3 H1 HT 0.417000 1.0080 0 + 24084 WT1 8503 TIP3 H2 HT 0.417000 1.0080 0 + 24085 WT1 8504 TIP3 OH2 OT -0.834000 15.9994 0 + 24086 WT1 8504 TIP3 H1 HT 0.417000 1.0080 0 + 24087 WT1 8504 TIP3 H2 HT 0.417000 1.0080 0 + 24088 WT1 8505 TIP3 OH2 OT -0.834000 15.9994 0 + 24089 WT1 8505 TIP3 H1 HT 0.417000 1.0080 0 + 24090 WT1 8505 TIP3 H2 HT 0.417000 1.0080 0 + 24091 WT1 8507 TIP3 OH2 OT -0.834000 15.9994 0 + 24092 WT1 8507 TIP3 H1 HT 0.417000 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24114 WT1 8514 TIP3 H2 HT 0.417000 1.0080 0 + 24115 WT1 8515 TIP3 OH2 OT -0.834000 15.9994 0 + 24116 WT1 8515 TIP3 H1 HT 0.417000 1.0080 0 + 24117 WT1 8515 TIP3 H2 HT 0.417000 1.0080 0 + 24118 WT1 8516 TIP3 OH2 OT -0.834000 15.9994 0 + 24119 WT1 8516 TIP3 H1 HT 0.417000 1.0080 0 + 24120 WT1 8516 TIP3 H2 HT 0.417000 1.0080 0 + 24121 WT1 8518 TIP3 OH2 OT -0.834000 15.9994 0 + 24122 WT1 8518 TIP3 H1 HT 0.417000 1.0080 0 + 24123 WT1 8518 TIP3 H2 HT 0.417000 1.0080 0 + 24124 WT1 8519 TIP3 OH2 OT -0.834000 15.9994 0 + 24125 WT1 8519 TIP3 H1 HT 0.417000 1.0080 0 + 24126 WT1 8519 TIP3 H2 HT 0.417000 1.0080 0 + 24127 WT1 8520 TIP3 OH2 OT -0.834000 15.9994 0 + 24128 WT1 8520 TIP3 H1 HT 0.417000 1.0080 0 + 24129 WT1 8520 TIP3 H2 HT 0.417000 1.0080 0 + 24130 WT1 8521 TIP3 OH2 OT -0.834000 15.9994 0 + 24131 WT1 8521 TIP3 H1 HT 0.417000 1.0080 0 + 24132 WT1 8521 TIP3 H2 HT 0.417000 1.0080 0 + 24133 WT1 8522 TIP3 OH2 OT -0.834000 15.9994 0 + 24134 WT1 8522 TIP3 H1 HT 0.417000 1.0080 0 + 24135 WT1 8522 TIP3 H2 HT 0.417000 1.0080 0 + 24136 WT1 8523 TIP3 OH2 OT -0.834000 15.9994 0 + 24137 WT1 8523 TIP3 H1 HT 0.417000 1.0080 0 + 24138 WT1 8523 TIP3 H2 HT 0.417000 1.0080 0 + 24139 WT1 8524 TIP3 OH2 OT -0.834000 15.9994 0 + 24140 WT1 8524 TIP3 H1 HT 0.417000 1.0080 0 + 24141 WT1 8524 TIP3 H2 HT 0.417000 1.0080 0 + 24142 WT1 8525 TIP3 OH2 OT -0.834000 15.9994 0 + 24143 WT1 8525 TIP3 H1 HT 0.417000 1.0080 0 + 24144 WT1 8525 TIP3 H2 HT 0.417000 1.0080 0 + 24145 WT1 8526 TIP3 OH2 OT -0.834000 15.9994 0 + 24146 WT1 8526 TIP3 H1 HT 0.417000 1.0080 0 + 24147 WT1 8526 TIP3 H2 HT 0.417000 1.0080 0 + 24148 WT1 8527 TIP3 OH2 OT -0.834000 15.9994 0 + 24149 WT1 8527 TIP3 H1 HT 0.417000 1.0080 0 + 24150 WT1 8527 TIP3 H2 HT 0.417000 1.0080 0 + 24151 WT1 8528 TIP3 OH2 OT -0.834000 15.9994 0 + 24152 WT1 8528 TIP3 H1 HT 0.417000 1.0080 0 + 24153 WT1 8528 TIP3 H2 HT 0.417000 1.0080 0 + 24154 WT1 8529 TIP3 OH2 OT -0.834000 15.9994 0 + 24155 WT1 8529 TIP3 H1 HT 0.417000 1.0080 0 + 24156 WT1 8529 TIP3 H2 HT 0.417000 1.0080 0 + 24157 WT1 8530 TIP3 OH2 OT -0.834000 15.9994 0 + 24158 WT1 8530 TIP3 H1 HT 0.417000 1.0080 0 + 24159 WT1 8530 TIP3 H2 HT 0.417000 1.0080 0 + 24160 WT1 8531 TIP3 OH2 OT -0.834000 15.9994 0 + 24161 WT1 8531 TIP3 H1 HT 0.417000 1.0080 0 + 24162 WT1 8531 TIP3 H2 HT 0.417000 1.0080 0 + 24163 WT1 8532 TIP3 OH2 OT -0.834000 15.9994 0 + 24164 WT1 8532 TIP3 H1 HT 0.417000 1.0080 0 + 24165 WT1 8532 TIP3 H2 HT 0.417000 1.0080 0 + 24166 WT1 8533 TIP3 OH2 OT -0.834000 15.9994 0 + 24167 WT1 8533 TIP3 H1 HT 0.417000 1.0080 0 + 24168 WT1 8533 TIP3 H2 HT 0.417000 1.0080 0 + 24169 WT1 8534 TIP3 OH2 OT -0.834000 15.9994 0 + 24170 WT1 8534 TIP3 H1 HT 0.417000 1.0080 0 + 24171 WT1 8534 TIP3 H2 HT 0.417000 1.0080 0 + 24172 WT1 8535 TIP3 OH2 OT -0.834000 15.9994 0 + 24173 WT1 8535 TIP3 H1 HT 0.417000 1.0080 0 + 24174 WT1 8535 TIP3 H2 HT 0.417000 1.0080 0 + 24175 WT1 8536 TIP3 OH2 OT -0.834000 15.9994 0 + 24176 WT1 8536 TIP3 H1 HT 0.417000 1.0080 0 + 24177 WT1 8536 TIP3 H2 HT 0.417000 1.0080 0 + 24178 WT1 8538 TIP3 OH2 OT -0.834000 15.9994 0 + 24179 WT1 8538 TIP3 H1 HT 0.417000 1.0080 0 + 24180 WT1 8538 TIP3 H2 HT 0.417000 1.0080 0 + 24181 WT1 8539 TIP3 OH2 OT -0.834000 15.9994 0 + 24182 WT1 8539 TIP3 H1 HT 0.417000 1.0080 0 + 24183 WT1 8539 TIP3 H2 HT 0.417000 1.0080 0 + 24184 WT1 8540 TIP3 OH2 OT -0.834000 15.9994 0 + 24185 WT1 8540 TIP3 H1 HT 0.417000 1.0080 0 + 24186 WT1 8540 TIP3 H2 HT 0.417000 1.0080 0 + 24187 WT1 8541 TIP3 OH2 OT -0.834000 15.9994 0 + 24188 WT1 8541 TIP3 H1 HT 0.417000 1.0080 0 + 24189 WT1 8541 TIP3 H2 HT 0.417000 1.0080 0 + 24190 WT1 8542 TIP3 OH2 OT -0.834000 15.9994 0 + 24191 WT1 8542 TIP3 H1 HT 0.417000 1.0080 0 + 24192 WT1 8542 TIP3 H2 HT 0.417000 1.0080 0 + 24193 WT1 8543 TIP3 OH2 OT -0.834000 15.9994 0 + 24194 WT1 8543 TIP3 H1 HT 0.417000 1.0080 0 + 24195 WT1 8543 TIP3 H2 HT 0.417000 1.0080 0 + 24196 WT1 8544 TIP3 OH2 OT -0.834000 15.9994 0 + 24197 WT1 8544 TIP3 H1 HT 0.417000 1.0080 0 + 24198 WT1 8544 TIP3 H2 HT 0.417000 1.0080 0 + 24199 WT1 8545 TIP3 OH2 OT -0.834000 15.9994 0 + 24200 WT1 8545 TIP3 H1 HT 0.417000 1.0080 0 + 24201 WT1 8545 TIP3 H2 HT 0.417000 1.0080 0 + 24202 WT1 8546 TIP3 OH2 OT -0.834000 15.9994 0 + 24203 WT1 8546 TIP3 H1 HT 0.417000 1.0080 0 + 24204 WT1 8546 TIP3 H2 HT 0.417000 1.0080 0 + 24205 WT1 8547 TIP3 OH2 OT -0.834000 15.9994 0 + 24206 WT1 8547 TIP3 H1 HT 0.417000 1.0080 0 + 24207 WT1 8547 TIP3 H2 HT 0.417000 1.0080 0 + 24208 WT1 8548 TIP3 OH2 OT -0.834000 15.9994 0 + 24209 WT1 8548 TIP3 H1 HT 0.417000 1.0080 0 + 24210 WT1 8548 TIP3 H2 HT 0.417000 1.0080 0 + 24211 WT1 8549 TIP3 OH2 OT -0.834000 15.9994 0 + 24212 WT1 8549 TIP3 H1 HT 0.417000 1.0080 0 + 24213 WT1 8549 TIP3 H2 HT 0.417000 1.0080 0 + 24214 WT1 8550 TIP3 OH2 OT -0.834000 15.9994 0 + 24215 WT1 8550 TIP3 H1 HT 0.417000 1.0080 0 + 24216 WT1 8550 TIP3 H2 HT 0.417000 1.0080 0 + 24217 WT1 8551 TIP3 OH2 OT -0.834000 15.9994 0 + 24218 WT1 8551 TIP3 H1 HT 0.417000 1.0080 0 + 24219 WT1 8551 TIP3 H2 HT 0.417000 1.0080 0 + 24220 WT1 8552 TIP3 OH2 OT -0.834000 15.9994 0 + 24221 WT1 8552 TIP3 H1 HT 0.417000 1.0080 0 + 24222 WT1 8552 TIP3 H2 HT 0.417000 1.0080 0 + 24223 WT1 8553 TIP3 OH2 OT -0.834000 15.9994 0 + 24224 WT1 8553 TIP3 H1 HT 0.417000 1.0080 0 + 24225 WT1 8553 TIP3 H2 HT 0.417000 1.0080 0 + 24226 WT1 8554 TIP3 OH2 OT -0.834000 15.9994 0 + 24227 WT1 8554 TIP3 H1 HT 0.417000 1.0080 0 + 24228 WT1 8554 TIP3 H2 HT 0.417000 1.0080 0 + 24229 WT1 8555 TIP3 OH2 OT -0.834000 15.9994 0 + 24230 WT1 8555 TIP3 H1 HT 0.417000 1.0080 0 + 24231 WT1 8555 TIP3 H2 HT 0.417000 1.0080 0 + 24232 WT1 8556 TIP3 OH2 OT -0.834000 15.9994 0 + 24233 WT1 8556 TIP3 H1 HT 0.417000 1.0080 0 + 24234 WT1 8556 TIP3 H2 HT 0.417000 1.0080 0 + 24235 WT1 8557 TIP3 OH2 OT -0.834000 15.9994 0 + 24236 WT1 8557 TIP3 H1 HT 0.417000 1.0080 0 + 24237 WT1 8557 TIP3 H2 HT 0.417000 1.0080 0 + 24238 WT1 8558 TIP3 OH2 OT -0.834000 15.9994 0 + 24239 WT1 8558 TIP3 H1 HT 0.417000 1.0080 0 + 24240 WT1 8558 TIP3 H2 HT 0.417000 1.0080 0 + 24241 WT1 8559 TIP3 OH2 OT -0.834000 15.9994 0 + 24242 WT1 8559 TIP3 H1 HT 0.417000 1.0080 0 + 24243 WT1 8559 TIP3 H2 HT 0.417000 1.0080 0 + 24244 WT1 8560 TIP3 OH2 OT -0.834000 15.9994 0 + 24245 WT1 8560 TIP3 H1 HT 0.417000 1.0080 0 + 24246 WT1 8560 TIP3 H2 HT 0.417000 1.0080 0 + 24247 WT1 8561 TIP3 OH2 OT -0.834000 15.9994 0 + 24248 WT1 8561 TIP3 H1 HT 0.417000 1.0080 0 + 24249 WT1 8561 TIP3 H2 HT 0.417000 1.0080 0 + 24250 WT1 8562 TIP3 OH2 OT -0.834000 15.9994 0 + 24251 WT1 8562 TIP3 H1 HT 0.417000 1.0080 0 + 24252 WT1 8562 TIP3 H2 HT 0.417000 1.0080 0 + 24253 WT1 8563 TIP3 OH2 OT -0.834000 15.9994 0 + 24254 WT1 8563 TIP3 H1 HT 0.417000 1.0080 0 + 24255 WT1 8563 TIP3 H2 HT 0.417000 1.0080 0 + 24256 WT1 8564 TIP3 OH2 OT -0.834000 15.9994 0 + 24257 WT1 8564 TIP3 H1 HT 0.417000 1.0080 0 + 24258 WT1 8564 TIP3 H2 HT 0.417000 1.0080 0 + 24259 WT1 8565 TIP3 OH2 OT -0.834000 15.9994 0 + 24260 WT1 8565 TIP3 H1 HT 0.417000 1.0080 0 + 24261 WT1 8565 TIP3 H2 HT 0.417000 1.0080 0 + 24262 WT1 8566 TIP3 OH2 OT -0.834000 15.9994 0 + 24263 WT1 8566 TIP3 H1 HT 0.417000 1.0080 0 + 24264 WT1 8566 TIP3 H2 HT 0.417000 1.0080 0 + 24265 WT1 8567 TIP3 OH2 OT -0.834000 15.9994 0 + 24266 WT1 8567 TIP3 H1 HT 0.417000 1.0080 0 + 24267 WT1 8567 TIP3 H2 HT 0.417000 1.0080 0 + 24268 WT1 8569 TIP3 OH2 OT -0.834000 15.9994 0 + 24269 WT1 8569 TIP3 H1 HT 0.417000 1.0080 0 + 24270 WT1 8569 TIP3 H2 HT 0.417000 1.0080 0 + 24271 WT1 8571 TIP3 OH2 OT -0.834000 15.9994 0 + 24272 WT1 8571 TIP3 H1 HT 0.417000 1.0080 0 + 24273 WT1 8571 TIP3 H2 HT 0.417000 1.0080 0 + 24274 WT1 8572 TIP3 OH2 OT -0.834000 15.9994 0 + 24275 WT1 8572 TIP3 H1 HT 0.417000 1.0080 0 + 24276 WT1 8572 TIP3 H2 HT 0.417000 1.0080 0 + 24277 WT1 8573 TIP3 OH2 OT -0.834000 15.9994 0 + 24278 WT1 8573 TIP3 H1 HT 0.417000 1.0080 0 + 24279 WT1 8573 TIP3 H2 HT 0.417000 1.0080 0 + 24280 WT1 8574 TIP3 OH2 OT -0.834000 15.9994 0 + 24281 WT1 8574 TIP3 H1 HT 0.417000 1.0080 0 + 24282 WT1 8574 TIP3 H2 HT 0.417000 1.0080 0 + 24283 WT1 8576 TIP3 OH2 OT -0.834000 15.9994 0 + 24284 WT1 8576 TIP3 H1 HT 0.417000 1.0080 0 + 24285 WT1 8576 TIP3 H2 HT 0.417000 1.0080 0 + 24286 WT1 8578 TIP3 OH2 OT -0.834000 15.9994 0 + 24287 WT1 8578 TIP3 H1 HT 0.417000 1.0080 0 + 24288 WT1 8578 TIP3 H2 HT 0.417000 1.0080 0 + 24289 WT1 8579 TIP3 OH2 OT -0.834000 15.9994 0 + 24290 WT1 8579 TIP3 H1 HT 0.417000 1.0080 0 + 24291 WT1 8579 TIP3 H2 HT 0.417000 1.0080 0 + 24292 WT1 8580 TIP3 OH2 OT -0.834000 15.9994 0 + 24293 WT1 8580 TIP3 H1 HT 0.417000 1.0080 0 + 24294 WT1 8580 TIP3 H2 HT 0.417000 1.0080 0 + 24295 WT1 8581 TIP3 OH2 OT -0.834000 15.9994 0 + 24296 WT1 8581 TIP3 H1 HT 0.417000 1.0080 0 + 24297 WT1 8581 TIP3 H2 HT 0.417000 1.0080 0 + 24298 WT1 8582 TIP3 OH2 OT -0.834000 15.9994 0 + 24299 WT1 8582 TIP3 H1 HT 0.417000 1.0080 0 + 24300 WT1 8582 TIP3 H2 HT 0.417000 1.0080 0 + 24301 WT1 8583 TIP3 OH2 OT -0.834000 15.9994 0 + 24302 WT1 8583 TIP3 H1 HT 0.417000 1.0080 0 + 24303 WT1 8583 TIP3 H2 HT 0.417000 1.0080 0 + 24304 WT1 8584 TIP3 OH2 OT -0.834000 15.9994 0 + 24305 WT1 8584 TIP3 H1 HT 0.417000 1.0080 0 + 24306 WT1 8584 TIP3 H2 HT 0.417000 1.0080 0 + 24307 WT1 8585 TIP3 OH2 OT -0.834000 15.9994 0 + 24308 WT1 8585 TIP3 H1 HT 0.417000 1.0080 0 + 24309 WT1 8585 TIP3 H2 HT 0.417000 1.0080 0 + 24310 WT1 8586 TIP3 OH2 OT -0.834000 15.9994 0 + 24311 WT1 8586 TIP3 H1 HT 0.417000 1.0080 0 + 24312 WT1 8586 TIP3 H2 HT 0.417000 1.0080 0 + 24313 WT1 8587 TIP3 OH2 OT -0.834000 15.9994 0 + 24314 WT1 8587 TIP3 H1 HT 0.417000 1.0080 0 + 24315 WT1 8587 TIP3 H2 HT 0.417000 1.0080 0 + 24316 WT1 8588 TIP3 OH2 OT -0.834000 15.9994 0 + 24317 WT1 8588 TIP3 H1 HT 0.417000 1.0080 0 + 24318 WT1 8588 TIP3 H2 HT 0.417000 1.0080 0 + 24319 WT1 8589 TIP3 OH2 OT -0.834000 15.9994 0 + 24320 WT1 8589 TIP3 H1 HT 0.417000 1.0080 0 + 24321 WT1 8589 TIP3 H2 HT 0.417000 1.0080 0 + 24322 WT1 8590 TIP3 OH2 OT -0.834000 15.9994 0 + 24323 WT1 8590 TIP3 H1 HT 0.417000 1.0080 0 + 24324 WT1 8590 TIP3 H2 HT 0.417000 1.0080 0 + 24325 WT1 8591 TIP3 OH2 OT -0.834000 15.9994 0 + 24326 WT1 8591 TIP3 H1 HT 0.417000 1.0080 0 + 24327 WT1 8591 TIP3 H2 HT 0.417000 1.0080 0 + 24328 WT1 8592 TIP3 OH2 OT -0.834000 15.9994 0 + 24329 WT1 8592 TIP3 H1 HT 0.417000 1.0080 0 + 24330 WT1 8592 TIP3 H2 HT 0.417000 1.0080 0 + 24331 WT1 8594 TIP3 OH2 OT -0.834000 15.9994 0 + 24332 WT1 8594 TIP3 H1 HT 0.417000 1.0080 0 + 24333 WT1 8594 TIP3 H2 HT 0.417000 1.0080 0 + 24334 WT1 8595 TIP3 OH2 OT -0.834000 15.9994 0 + 24335 WT1 8595 TIP3 H1 HT 0.417000 1.0080 0 + 24336 WT1 8595 TIP3 H2 HT 0.417000 1.0080 0 + 24337 WT1 8596 TIP3 OH2 OT -0.834000 15.9994 0 + 24338 WT1 8596 TIP3 H1 HT 0.417000 1.0080 0 + 24339 WT1 8596 TIP3 H2 HT 0.417000 1.0080 0 + 24340 WT1 8597 TIP3 OH2 OT -0.834000 15.9994 0 + 24341 WT1 8597 TIP3 H1 HT 0.417000 1.0080 0 + 24342 WT1 8597 TIP3 H2 HT 0.417000 1.0080 0 + 24343 WT1 8598 TIP3 OH2 OT -0.834000 15.9994 0 + 24344 WT1 8598 TIP3 H1 HT 0.417000 1.0080 0 + 24345 WT1 8598 TIP3 H2 HT 0.417000 1.0080 0 + 24346 WT1 8600 TIP3 OH2 OT -0.834000 15.9994 0 + 24347 WT1 8600 TIP3 H1 HT 0.417000 1.0080 0 + 24348 WT1 8600 TIP3 H2 HT 0.417000 1.0080 0 + 24349 WT1 8601 TIP3 OH2 OT -0.834000 15.9994 0 + 24350 WT1 8601 TIP3 H1 HT 0.417000 1.0080 0 + 24351 WT1 8601 TIP3 H2 HT 0.417000 1.0080 0 + 24352 WT1 8602 TIP3 OH2 OT -0.834000 15.9994 0 + 24353 WT1 8602 TIP3 H1 HT 0.417000 1.0080 0 + 24354 WT1 8602 TIP3 H2 HT 0.417000 1.0080 0 + 24355 WT1 8603 TIP3 OH2 OT -0.834000 15.9994 0 + 24356 WT1 8603 TIP3 H1 HT 0.417000 1.0080 0 + 24357 WT1 8603 TIP3 H2 HT 0.417000 1.0080 0 + 24358 WT1 8604 TIP3 OH2 OT -0.834000 15.9994 0 + 24359 WT1 8604 TIP3 H1 HT 0.417000 1.0080 0 + 24360 WT1 8604 TIP3 H2 HT 0.417000 1.0080 0 + 24361 WT1 8606 TIP3 OH2 OT -0.834000 15.9994 0 + 24362 WT1 8606 TIP3 H1 HT 0.417000 1.0080 0 + 24363 WT1 8606 TIP3 H2 HT 0.417000 1.0080 0 + 24364 WT1 8607 TIP3 OH2 OT -0.834000 15.9994 0 + 24365 WT1 8607 TIP3 H1 HT 0.417000 1.0080 0 + 24366 WT1 8607 TIP3 H2 HT 0.417000 1.0080 0 + 24367 WT1 8608 TIP3 OH2 OT -0.834000 15.9994 0 + 24368 WT1 8608 TIP3 H1 HT 0.417000 1.0080 0 + 24369 WT1 8608 TIP3 H2 HT 0.417000 1.0080 0 + 24370 WT1 8610 TIP3 OH2 OT -0.834000 15.9994 0 + 24371 WT1 8610 TIP3 H1 HT 0.417000 1.0080 0 + 24372 WT1 8610 TIP3 H2 HT 0.417000 1.0080 0 + 24373 WT1 8611 TIP3 OH2 OT -0.834000 15.9994 0 + 24374 WT1 8611 TIP3 H1 HT 0.417000 1.0080 0 + 24375 WT1 8611 TIP3 H2 HT 0.417000 1.0080 0 + 24376 WT1 8612 TIP3 OH2 OT -0.834000 15.9994 0 + 24377 WT1 8612 TIP3 H1 HT 0.417000 1.0080 0 + 24378 WT1 8612 TIP3 H2 HT 0.417000 1.0080 0 + 24379 WT1 8613 TIP3 OH2 OT -0.834000 15.9994 0 + 24380 WT1 8613 TIP3 H1 HT 0.417000 1.0080 0 + 24381 WT1 8613 TIP3 H2 HT 0.417000 1.0080 0 + 24382 WT1 8614 TIP3 OH2 OT -0.834000 15.9994 0 + 24383 WT1 8614 TIP3 H1 HT 0.417000 1.0080 0 + 24384 WT1 8614 TIP3 H2 HT 0.417000 1.0080 0 + 24385 WT1 8615 TIP3 OH2 OT -0.834000 15.9994 0 + 24386 WT1 8615 TIP3 H1 HT 0.417000 1.0080 0 + 24387 WT1 8615 TIP3 H2 HT 0.417000 1.0080 0 + 24388 WT1 8616 TIP3 OH2 OT -0.834000 15.9994 0 + 24389 WT1 8616 TIP3 H1 HT 0.417000 1.0080 0 + 24390 WT1 8616 TIP3 H2 HT 0.417000 1.0080 0 + 24391 WT1 8617 TIP3 OH2 OT -0.834000 15.9994 0 + 24392 WT1 8617 TIP3 H1 HT 0.417000 1.0080 0 + 24393 WT1 8617 TIP3 H2 HT 0.417000 1.0080 0 + 24394 WT1 8618 TIP3 OH2 OT -0.834000 15.9994 0 + 24395 WT1 8618 TIP3 H1 HT 0.417000 1.0080 0 + 24396 WT1 8618 TIP3 H2 HT 0.417000 1.0080 0 + 24397 WT1 8619 TIP3 OH2 OT -0.834000 15.9994 0 + 24398 WT1 8619 TIP3 H1 HT 0.417000 1.0080 0 + 24399 WT1 8619 TIP3 H2 HT 0.417000 1.0080 0 + 24400 WT1 8620 TIP3 OH2 OT -0.834000 15.9994 0 + 24401 WT1 8620 TIP3 H1 HT 0.417000 1.0080 0 + 24402 WT1 8620 TIP3 H2 HT 0.417000 1.0080 0 + 24403 WT1 8621 TIP3 OH2 OT -0.834000 15.9994 0 + 24404 WT1 8621 TIP3 H1 HT 0.417000 1.0080 0 + 24405 WT1 8621 TIP3 H2 HT 0.417000 1.0080 0 + 24406 WT1 8622 TIP3 OH2 OT -0.834000 15.9994 0 + 24407 WT1 8622 TIP3 H1 HT 0.417000 1.0080 0 + 24408 WT1 8622 TIP3 H2 HT 0.417000 1.0080 0 + 24409 WT1 8623 TIP3 OH2 OT -0.834000 15.9994 0 + 24410 WT1 8623 TIP3 H1 HT 0.417000 1.0080 0 + 24411 WT1 8623 TIP3 H2 HT 0.417000 1.0080 0 + 24412 WT1 8624 TIP3 OH2 OT -0.834000 15.9994 0 + 24413 WT1 8624 TIP3 H1 HT 0.417000 1.0080 0 + 24414 WT1 8624 TIP3 H2 HT 0.417000 1.0080 0 + 24415 WT1 8625 TIP3 OH2 OT -0.834000 15.9994 0 + 24416 WT1 8625 TIP3 H1 HT 0.417000 1.0080 0 + 24417 WT1 8625 TIP3 H2 HT 0.417000 1.0080 0 + 24418 WT1 8627 TIP3 OH2 OT -0.834000 15.9994 0 + 24419 WT1 8627 TIP3 H1 HT 0.417000 1.0080 0 + 24420 WT1 8627 TIP3 H2 HT 0.417000 1.0080 0 + 24421 WT1 8628 TIP3 OH2 OT -0.834000 15.9994 0 + 24422 WT1 8628 TIP3 H1 HT 0.417000 1.0080 0 + 24423 WT1 8628 TIP3 H2 HT 0.417000 1.0080 0 + 24424 WT1 8629 TIP3 OH2 OT -0.834000 15.9994 0 + 24425 WT1 8629 TIP3 H1 HT 0.417000 1.0080 0 + 24426 WT1 8629 TIP3 H2 HT 0.417000 1.0080 0 + 24427 WT1 8630 TIP3 OH2 OT -0.834000 15.9994 0 + 24428 WT1 8630 TIP3 H1 HT 0.417000 1.0080 0 + 24429 WT1 8630 TIP3 H2 HT 0.417000 1.0080 0 + 24430 WT1 8631 TIP3 OH2 OT -0.834000 15.9994 0 + 24431 WT1 8631 TIP3 H1 HT 0.417000 1.0080 0 + 24432 WT1 8631 TIP3 H2 HT 0.417000 1.0080 0 + 24433 WT1 8633 TIP3 OH2 OT -0.834000 15.9994 0 + 24434 WT1 8633 TIP3 H1 HT 0.417000 1.0080 0 + 24435 WT1 8633 TIP3 H2 HT 0.417000 1.0080 0 + 24436 WT1 8634 TIP3 OH2 OT -0.834000 15.9994 0 + 24437 WT1 8634 TIP3 H1 HT 0.417000 1.0080 0 + 24438 WT1 8634 TIP3 H2 HT 0.417000 1.0080 0 + 24439 WT1 8635 TIP3 OH2 OT -0.834000 15.9994 0 + 24440 WT1 8635 TIP3 H1 HT 0.417000 1.0080 0 + 24441 WT1 8635 TIP3 H2 HT 0.417000 1.0080 0 + 24442 WT1 8636 TIP3 OH2 OT -0.834000 15.9994 0 + 24443 WT1 8636 TIP3 H1 HT 0.417000 1.0080 0 + 24444 WT1 8636 TIP3 H2 HT 0.417000 1.0080 0 + 24445 WT1 8637 TIP3 OH2 OT -0.834000 15.9994 0 + 24446 WT1 8637 TIP3 H1 HT 0.417000 1.0080 0 + 24447 WT1 8637 TIP3 H2 HT 0.417000 1.0080 0 + 24448 WT1 8638 TIP3 OH2 OT -0.834000 15.9994 0 + 24449 WT1 8638 TIP3 H1 HT 0.417000 1.0080 0 + 24450 WT1 8638 TIP3 H2 HT 0.417000 1.0080 0 + 24451 WT1 8639 TIP3 OH2 OT -0.834000 15.9994 0 + 24452 WT1 8639 TIP3 H1 HT 0.417000 1.0080 0 + 24453 WT1 8639 TIP3 H2 HT 0.417000 1.0080 0 + 24454 WT1 8640 TIP3 OH2 OT -0.834000 15.9994 0 + 24455 WT1 8640 TIP3 H1 HT 0.417000 1.0080 0 + 24456 WT1 8640 TIP3 H2 HT 0.417000 1.0080 0 + 24457 WT1 8641 TIP3 OH2 OT -0.834000 15.9994 0 + 24458 WT1 8641 TIP3 H1 HT 0.417000 1.0080 0 + 24459 WT1 8641 TIP3 H2 HT 0.417000 1.0080 0 + 24460 WT1 8642 TIP3 OH2 OT -0.834000 15.9994 0 + 24461 WT1 8642 TIP3 H1 HT 0.417000 1.0080 0 + 24462 WT1 8642 TIP3 H2 HT 0.417000 1.0080 0 + 24463 WT1 8643 TIP3 OH2 OT -0.834000 15.9994 0 + 24464 WT1 8643 TIP3 H1 HT 0.417000 1.0080 0 + 24465 WT1 8643 TIP3 H2 HT 0.417000 1.0080 0 + 24466 WT1 8644 TIP3 OH2 OT -0.834000 15.9994 0 + 24467 WT1 8644 TIP3 H1 HT 0.417000 1.0080 0 + 24468 WT1 8644 TIP3 H2 HT 0.417000 1.0080 0 + 24469 WT1 8645 TIP3 OH2 OT -0.834000 15.9994 0 + 24470 WT1 8645 TIP3 H1 HT 0.417000 1.0080 0 + 24471 WT1 8645 TIP3 H2 HT 0.417000 1.0080 0 + 24472 WT1 8646 TIP3 OH2 OT -0.834000 15.9994 0 + 24473 WT1 8646 TIP3 H1 HT 0.417000 1.0080 0 + 24474 WT1 8646 TIP3 H2 HT 0.417000 1.0080 0 + 24475 WT1 8647 TIP3 OH2 OT -0.834000 15.9994 0 + 24476 WT1 8647 TIP3 H1 HT 0.417000 1.0080 0 + 24477 WT1 8647 TIP3 H2 HT 0.417000 1.0080 0 + 24478 WT1 8648 TIP3 OH2 OT -0.834000 15.9994 0 + 24479 WT1 8648 TIP3 H1 HT 0.417000 1.0080 0 + 24480 WT1 8648 TIP3 H2 HT 0.417000 1.0080 0 + 24481 WT1 8649 TIP3 OH2 OT -0.834000 15.9994 0 + 24482 WT1 8649 TIP3 H1 HT 0.417000 1.0080 0 + 24483 WT1 8649 TIP3 H2 HT 0.417000 1.0080 0 + 24484 WT1 8650 TIP3 OH2 OT -0.834000 15.9994 0 + 24485 WT1 8650 TIP3 H1 HT 0.417000 1.0080 0 + 24486 WT1 8650 TIP3 H2 HT 0.417000 1.0080 0 + 24487 WT1 8651 TIP3 OH2 OT -0.834000 15.9994 0 + 24488 WT1 8651 TIP3 H1 HT 0.417000 1.0080 0 + 24489 WT1 8651 TIP3 H2 HT 0.417000 1.0080 0 + 24490 WT1 8652 TIP3 OH2 OT -0.834000 15.9994 0 + 24491 WT1 8652 TIP3 H1 HT 0.417000 1.0080 0 + 24492 WT1 8652 TIP3 H2 HT 0.417000 1.0080 0 + 24493 WT1 8653 TIP3 OH2 OT -0.834000 15.9994 0 + 24494 WT1 8653 TIP3 H1 HT 0.417000 1.0080 0 + 24495 WT1 8653 TIP3 H2 HT 0.417000 1.0080 0 + 24496 WT1 8654 TIP3 OH2 OT -0.834000 15.9994 0 + 24497 WT1 8654 TIP3 H1 HT 0.417000 1.0080 0 + 24498 WT1 8654 TIP3 H2 HT 0.417000 1.0080 0 + 24499 WT1 8655 TIP3 OH2 OT -0.834000 15.9994 0 + 24500 WT1 8655 TIP3 H1 HT 0.417000 1.0080 0 + 24501 WT1 8655 TIP3 H2 HT 0.417000 1.0080 0 + 24502 WT1 8657 TIP3 OH2 OT -0.834000 15.9994 0 + 24503 WT1 8657 TIP3 H1 HT 0.417000 1.0080 0 + 24504 WT1 8657 TIP3 H2 HT 0.417000 1.0080 0 + 24505 WT1 8658 TIP3 OH2 OT -0.834000 15.9994 0 + 24506 WT1 8658 TIP3 H1 HT 0.417000 1.0080 0 + 24507 WT1 8658 TIP3 H2 HT 0.417000 1.0080 0 + 24508 WT1 8659 TIP3 OH2 OT -0.834000 15.9994 0 + 24509 WT1 8659 TIP3 H1 HT 0.417000 1.0080 0 + 24510 WT1 8659 TIP3 H2 HT 0.417000 1.0080 0 + 24511 WT1 8660 TIP3 OH2 OT -0.834000 15.9994 0 + 24512 WT1 8660 TIP3 H1 HT 0.417000 1.0080 0 + 24513 WT1 8660 TIP3 H2 HT 0.417000 1.0080 0 + 24514 WT1 8662 TIP3 OH2 OT -0.834000 15.9994 0 + 24515 WT1 8662 TIP3 H1 HT 0.417000 1.0080 0 + 24516 WT1 8662 TIP3 H2 HT 0.417000 1.0080 0 + 24517 WT1 8663 TIP3 OH2 OT -0.834000 15.9994 0 + 24518 WT1 8663 TIP3 H1 HT 0.417000 1.0080 0 + 24519 WT1 8663 TIP3 H2 HT 0.417000 1.0080 0 + 24520 WT1 8664 TIP3 OH2 OT -0.834000 15.9994 0 + 24521 WT1 8664 TIP3 H1 HT 0.417000 1.0080 0 + 24522 WT1 8664 TIP3 H2 HT 0.417000 1.0080 0 + 24523 WT1 8665 TIP3 OH2 OT -0.834000 15.9994 0 + 24524 WT1 8665 TIP3 H1 HT 0.417000 1.0080 0 + 24525 WT1 8665 TIP3 H2 HT 0.417000 1.0080 0 + 24526 WT1 8666 TIP3 OH2 OT -0.834000 15.9994 0 + 24527 WT1 8666 TIP3 H1 HT 0.417000 1.0080 0 + 24528 WT1 8666 TIP3 H2 HT 0.417000 1.0080 0 + 24529 WT1 8667 TIP3 OH2 OT -0.834000 15.9994 0 + 24530 WT1 8667 TIP3 H1 HT 0.417000 1.0080 0 + 24531 WT1 8667 TIP3 H2 HT 0.417000 1.0080 0 + 24532 WT1 8668 TIP3 OH2 OT -0.834000 15.9994 0 + 24533 WT1 8668 TIP3 H1 HT 0.417000 1.0080 0 + 24534 WT1 8668 TIP3 H2 HT 0.417000 1.0080 0 + 24535 WT1 8669 TIP3 OH2 OT -0.834000 15.9994 0 + 24536 WT1 8669 TIP3 H1 HT 0.417000 1.0080 0 + 24537 WT1 8669 TIP3 H2 HT 0.417000 1.0080 0 + 24538 WT1 8670 TIP3 OH2 OT -0.834000 15.9994 0 + 24539 WT1 8670 TIP3 H1 HT 0.417000 1.0080 0 + 24540 WT1 8670 TIP3 H2 HT 0.417000 1.0080 0 + 24541 WT1 8671 TIP3 OH2 OT -0.834000 15.9994 0 + 24542 WT1 8671 TIP3 H1 HT 0.417000 1.0080 0 + 24543 WT1 8671 TIP3 H2 HT 0.417000 1.0080 0 + 24544 WT1 8672 TIP3 OH2 OT -0.834000 15.9994 0 + 24545 WT1 8672 TIP3 H1 HT 0.417000 1.0080 0 + 24546 WT1 8672 TIP3 H2 HT 0.417000 1.0080 0 + 24547 WT1 8673 TIP3 OH2 OT -0.834000 15.9994 0 + 24548 WT1 8673 TIP3 H1 HT 0.417000 1.0080 0 + 24549 WT1 8673 TIP3 H2 HT 0.417000 1.0080 0 + 24550 WT1 8674 TIP3 OH2 OT -0.834000 15.9994 0 + 24551 WT1 8674 TIP3 H1 HT 0.417000 1.0080 0 + 24552 WT1 8674 TIP3 H2 HT 0.417000 1.0080 0 + 24553 WT1 8675 TIP3 OH2 OT -0.834000 15.9994 0 + 24554 WT1 8675 TIP3 H1 HT 0.417000 1.0080 0 + 24555 WT1 8675 TIP3 H2 HT 0.417000 1.0080 0 + 24556 WT1 8676 TIP3 OH2 OT -0.834000 15.9994 0 + 24557 WT1 8676 TIP3 H1 HT 0.417000 1.0080 0 + 24558 WT1 8676 TIP3 H2 HT 0.417000 1.0080 0 + 24559 WT1 8677 TIP3 OH2 OT -0.834000 15.9994 0 + 24560 WT1 8677 TIP3 H1 HT 0.417000 1.0080 0 + 24561 WT1 8677 TIP3 H2 HT 0.417000 1.0080 0 + 24562 WT1 8678 TIP3 OH2 OT -0.834000 15.9994 0 + 24563 WT1 8678 TIP3 H1 HT 0.417000 1.0080 0 + 24564 WT1 8678 TIP3 H2 HT 0.417000 1.0080 0 + 24565 WT1 8679 TIP3 OH2 OT -0.834000 15.9994 0 + 24566 WT1 8679 TIP3 H1 HT 0.417000 1.0080 0 + 24567 WT1 8679 TIP3 H2 HT 0.417000 1.0080 0 + 24568 WT1 8680 TIP3 OH2 OT -0.834000 15.9994 0 + 24569 WT1 8680 TIP3 H1 HT 0.417000 1.0080 0 + 24570 WT1 8680 TIP3 H2 HT 0.417000 1.0080 0 + 24571 WT1 8681 TIP3 OH2 OT -0.834000 15.9994 0 + 24572 WT1 8681 TIP3 H1 HT 0.417000 1.0080 0 + 24573 WT1 8681 TIP3 H2 HT 0.417000 1.0080 0 + 24574 WT1 8682 TIP3 OH2 OT -0.834000 15.9994 0 + 24575 WT1 8682 TIP3 H1 HT 0.417000 1.0080 0 + 24576 WT1 8682 TIP3 H2 HT 0.417000 1.0080 0 + 24577 WT1 8683 TIP3 OH2 OT -0.834000 15.9994 0 + 24578 WT1 8683 TIP3 H1 HT 0.417000 1.0080 0 + 24579 WT1 8683 TIP3 H2 HT 0.417000 1.0080 0 + 24580 WT1 8684 TIP3 OH2 OT -0.834000 15.9994 0 + 24581 WT1 8684 TIP3 H1 HT 0.417000 1.0080 0 + 24582 WT1 8684 TIP3 H2 HT 0.417000 1.0080 0 + 24583 WT1 8685 TIP3 OH2 OT -0.834000 15.9994 0 + 24584 WT1 8685 TIP3 H1 HT 0.417000 1.0080 0 + 24585 WT1 8685 TIP3 H2 HT 0.417000 1.0080 0 + 24586 WT1 8686 TIP3 OH2 OT -0.834000 15.9994 0 + 24587 WT1 8686 TIP3 H1 HT 0.417000 1.0080 0 + 24588 WT1 8686 TIP3 H2 HT 0.417000 1.0080 0 + 24589 WT1 8687 TIP3 OH2 OT -0.834000 15.9994 0 + 24590 WT1 8687 TIP3 H1 HT 0.417000 1.0080 0 + 24591 WT1 8687 TIP3 H2 HT 0.417000 1.0080 0 + 24592 WT1 8688 TIP3 OH2 OT -0.834000 15.9994 0 + 24593 WT1 8688 TIP3 H1 HT 0.417000 1.0080 0 + 24594 WT1 8688 TIP3 H2 HT 0.417000 1.0080 0 + 24595 WT1 8689 TIP3 OH2 OT -0.834000 15.9994 0 + 24596 WT1 8689 TIP3 H1 HT 0.417000 1.0080 0 + 24597 WT1 8689 TIP3 H2 HT 0.417000 1.0080 0 + 24598 WT1 8690 TIP3 OH2 OT -0.834000 15.9994 0 + 24599 WT1 8690 TIP3 H1 HT 0.417000 1.0080 0 + 24600 WT1 8690 TIP3 H2 HT 0.417000 1.0080 0 + 24601 WT1 8691 TIP3 OH2 OT -0.834000 15.9994 0 + 24602 WT1 8691 TIP3 H1 HT 0.417000 1.0080 0 + 24603 WT1 8691 TIP3 H2 HT 0.417000 1.0080 0 + 24604 WT1 8693 TIP3 OH2 OT -0.834000 15.9994 0 + 24605 WT1 8693 TIP3 H1 HT 0.417000 1.0080 0 + 24606 WT1 8693 TIP3 H2 HT 0.417000 1.0080 0 + 24607 WT1 8694 TIP3 OH2 OT -0.834000 15.9994 0 + 24608 WT1 8694 TIP3 H1 HT 0.417000 1.0080 0 + 24609 WT1 8694 TIP3 H2 HT 0.417000 1.0080 0 + 24610 WT1 8695 TIP3 OH2 OT -0.834000 15.9994 0 + 24611 WT1 8695 TIP3 H1 HT 0.417000 1.0080 0 + 24612 WT1 8695 TIP3 H2 HT 0.417000 1.0080 0 + 24613 WT1 8696 TIP3 OH2 OT -0.834000 15.9994 0 + 24614 WT1 8696 TIP3 H1 HT 0.417000 1.0080 0 + 24615 WT1 8696 TIP3 H2 HT 0.417000 1.0080 0 + 24616 WT1 8697 TIP3 OH2 OT -0.834000 15.9994 0 + 24617 WT1 8697 TIP3 H1 HT 0.417000 1.0080 0 + 24618 WT1 8697 TIP3 H2 HT 0.417000 1.0080 0 + 24619 WT1 8698 TIP3 OH2 OT -0.834000 15.9994 0 + 24620 WT1 8698 TIP3 H1 HT 0.417000 1.0080 0 + 24621 WT1 8698 TIP3 H2 HT 0.417000 1.0080 0 + 24622 WT1 8699 TIP3 OH2 OT -0.834000 15.9994 0 + 24623 WT1 8699 TIP3 H1 HT 0.417000 1.0080 0 + 24624 WT1 8699 TIP3 H2 HT 0.417000 1.0080 0 + 24625 WT1 8700 TIP3 OH2 OT -0.834000 15.9994 0 + 24626 WT1 8700 TIP3 H1 HT 0.417000 1.0080 0 + 24627 WT1 8700 TIP3 H2 HT 0.417000 1.0080 0 + 24628 WT1 8702 TIP3 OH2 OT -0.834000 15.9994 0 + 24629 WT1 8702 TIP3 H1 HT 0.417000 1.0080 0 + 24630 WT1 8702 TIP3 H2 HT 0.417000 1.0080 0 + 24631 WT1 8703 TIP3 OH2 OT -0.834000 15.9994 0 + 24632 WT1 8703 TIP3 H1 HT 0.417000 1.0080 0 + 24633 WT1 8703 TIP3 H2 HT 0.417000 1.0080 0 + 24634 WT1 8704 TIP3 OH2 OT -0.834000 15.9994 0 + 24635 WT1 8704 TIP3 H1 HT 0.417000 1.0080 0 + 24636 WT1 8704 TIP3 H2 HT 0.417000 1.0080 0 + 24637 WT1 8705 TIP3 OH2 OT -0.834000 15.9994 0 + 24638 WT1 8705 TIP3 H1 HT 0.417000 1.0080 0 + 24639 WT1 8705 TIP3 H2 HT 0.417000 1.0080 0 + 24640 WT1 8707 TIP3 OH2 OT -0.834000 15.9994 0 + 24641 WT1 8707 TIP3 H1 HT 0.417000 1.0080 0 + 24642 WT1 8707 TIP3 H2 HT 0.417000 1.0080 0 + 24643 WT1 8709 TIP3 OH2 OT -0.834000 15.9994 0 + 24644 WT1 8709 TIP3 H1 HT 0.417000 1.0080 0 + 24645 WT1 8709 TIP3 H2 HT 0.417000 1.0080 0 + 24646 WT1 8710 TIP3 OH2 OT -0.834000 15.9994 0 + 24647 WT1 8710 TIP3 H1 HT 0.417000 1.0080 0 + 24648 WT1 8710 TIP3 H2 HT 0.417000 1.0080 0 + 24649 WT1 8711 TIP3 OH2 OT -0.834000 15.9994 0 + 24650 WT1 8711 TIP3 H1 HT 0.417000 1.0080 0 + 24651 WT1 8711 TIP3 H2 HT 0.417000 1.0080 0 + 24652 WT1 8712 TIP3 OH2 OT -0.834000 15.9994 0 + 24653 WT1 8712 TIP3 H1 HT 0.417000 1.0080 0 + 24654 WT1 8712 TIP3 H2 HT 0.417000 1.0080 0 + 24655 WT1 8713 TIP3 OH2 OT -0.834000 15.9994 0 + 24656 WT1 8713 TIP3 H1 HT 0.417000 1.0080 0 + 24657 WT1 8713 TIP3 H2 HT 0.417000 1.0080 0 + 24658 WT1 8714 TIP3 OH2 OT -0.834000 15.9994 0 + 24659 WT1 8714 TIP3 H1 HT 0.417000 1.0080 0 + 24660 WT1 8714 TIP3 H2 HT 0.417000 1.0080 0 + 24661 WT1 8715 TIP3 OH2 OT -0.834000 15.9994 0 + 24662 WT1 8715 TIP3 H1 HT 0.417000 1.0080 0 + 24663 WT1 8715 TIP3 H2 HT 0.417000 1.0080 0 + 24664 WT1 8716 TIP3 OH2 OT -0.834000 15.9994 0 + 24665 WT1 8716 TIP3 H1 HT 0.417000 1.0080 0 + 24666 WT1 8716 TIP3 H2 HT 0.417000 1.0080 0 + 24667 WT1 8717 TIP3 OH2 OT -0.834000 15.9994 0 + 24668 WT1 8717 TIP3 H1 HT 0.417000 1.0080 0 + 24669 WT1 8717 TIP3 H2 HT 0.417000 1.0080 0 + 24670 WT1 8718 TIP3 OH2 OT -0.834000 15.9994 0 + 24671 WT1 8718 TIP3 H1 HT 0.417000 1.0080 0 + 24672 WT1 8718 TIP3 H2 HT 0.417000 1.0080 0 + 24673 WT1 8719 TIP3 OH2 OT -0.834000 15.9994 0 + 24674 WT1 8719 TIP3 H1 HT 0.417000 1.0080 0 + 24675 WT1 8719 TIP3 H2 HT 0.417000 1.0080 0 + 24676 WT1 8720 TIP3 OH2 OT -0.834000 15.9994 0 + 24677 WT1 8720 TIP3 H1 HT 0.417000 1.0080 0 + 24678 WT1 8720 TIP3 H2 HT 0.417000 1.0080 0 + 24679 WT1 8721 TIP3 OH2 OT -0.834000 15.9994 0 + 24680 WT1 8721 TIP3 H1 HT 0.417000 1.0080 0 + 24681 WT1 8721 TIP3 H2 HT 0.417000 1.0080 0 + 24682 WT1 8722 TIP3 OH2 OT -0.834000 15.9994 0 + 24683 WT1 8722 TIP3 H1 HT 0.417000 1.0080 0 + 24684 WT1 8722 TIP3 H2 HT 0.417000 1.0080 0 + 24685 WT1 8723 TIP3 OH2 OT -0.834000 15.9994 0 + 24686 WT1 8723 TIP3 H1 HT 0.417000 1.0080 0 + 24687 WT1 8723 TIP3 H2 HT 0.417000 1.0080 0 + 24688 WT1 8724 TIP3 OH2 OT -0.834000 15.9994 0 + 24689 WT1 8724 TIP3 H1 HT 0.417000 1.0080 0 + 24690 WT1 8724 TIP3 H2 HT 0.417000 1.0080 0 + 24691 WT1 8725 TIP3 OH2 OT -0.834000 15.9994 0 + 24692 WT1 8725 TIP3 H1 HT 0.417000 1.0080 0 + 24693 WT1 8725 TIP3 H2 HT 0.417000 1.0080 0 + 24694 WT1 8726 TIP3 OH2 OT -0.834000 15.9994 0 + 24695 WT1 8726 TIP3 H1 HT 0.417000 1.0080 0 + 24696 WT1 8726 TIP3 H2 HT 0.417000 1.0080 0 + 24697 WT1 8727 TIP3 OH2 OT -0.834000 15.9994 0 + 24698 WT1 8727 TIP3 H1 HT 0.417000 1.0080 0 + 24699 WT1 8727 TIP3 H2 HT 0.417000 1.0080 0 + 24700 WT1 8728 TIP3 OH2 OT -0.834000 15.9994 0 + 24701 WT1 8728 TIP3 H1 HT 0.417000 1.0080 0 + 24702 WT1 8728 TIP3 H2 HT 0.417000 1.0080 0 + 24703 WT1 8729 TIP3 OH2 OT -0.834000 15.9994 0 + 24704 WT1 8729 TIP3 H1 HT 0.417000 1.0080 0 + 24705 WT1 8729 TIP3 H2 HT 0.417000 1.0080 0 + 24706 WT1 8730 TIP3 OH2 OT -0.834000 15.9994 0 + 24707 WT1 8730 TIP3 H1 HT 0.417000 1.0080 0 + 24708 WT1 8730 TIP3 H2 HT 0.417000 1.0080 0 + 24709 WT1 8731 TIP3 OH2 OT -0.834000 15.9994 0 + 24710 WT1 8731 TIP3 H1 HT 0.417000 1.0080 0 + 24711 WT1 8731 TIP3 H2 HT 0.417000 1.0080 0 + 24712 WT1 8732 TIP3 OH2 OT -0.834000 15.9994 0 + 24713 WT1 8732 TIP3 H1 HT 0.417000 1.0080 0 + 24714 WT1 8732 TIP3 H2 HT 0.417000 1.0080 0 + 24715 WT1 8733 TIP3 OH2 OT -0.834000 15.9994 0 + 24716 WT1 8733 TIP3 H1 HT 0.417000 1.0080 0 + 24717 WT1 8733 TIP3 H2 HT 0.417000 1.0080 0 + 24718 WT1 8734 TIP3 OH2 OT -0.834000 15.9994 0 + 24719 WT1 8734 TIP3 H1 HT 0.417000 1.0080 0 + 24720 WT1 8734 TIP3 H2 HT 0.417000 1.0080 0 + 24721 WT1 8735 TIP3 OH2 OT -0.834000 15.9994 0 + 24722 WT1 8735 TIP3 H1 HT 0.417000 1.0080 0 + 24723 WT1 8735 TIP3 H2 HT 0.417000 1.0080 0 + 24724 WT1 8736 TIP3 OH2 OT -0.834000 15.9994 0 + 24725 WT1 8736 TIP3 H1 HT 0.417000 1.0080 0 + 24726 WT1 8736 TIP3 H2 HT 0.417000 1.0080 0 + 24727 WT1 8737 TIP3 OH2 OT -0.834000 15.9994 0 + 24728 WT1 8737 TIP3 H1 HT 0.417000 1.0080 0 + 24729 WT1 8737 TIP3 H2 HT 0.417000 1.0080 0 + 24730 WT1 8738 TIP3 OH2 OT -0.834000 15.9994 0 + 24731 WT1 8738 TIP3 H1 HT 0.417000 1.0080 0 + 24732 WT1 8738 TIP3 H2 HT 0.417000 1.0080 0 + 24733 WT1 8739 TIP3 OH2 OT -0.834000 15.9994 0 + 24734 WT1 8739 TIP3 H1 HT 0.417000 1.0080 0 + 24735 WT1 8739 TIP3 H2 HT 0.417000 1.0080 0 + 24736 WT1 8740 TIP3 OH2 OT -0.834000 15.9994 0 + 24737 WT1 8740 TIP3 H1 HT 0.417000 1.0080 0 + 24738 WT1 8740 TIP3 H2 HT 0.417000 1.0080 0 + 24739 WT1 8741 TIP3 OH2 OT -0.834000 15.9994 0 + 24740 WT1 8741 TIP3 H1 HT 0.417000 1.0080 0 + 24741 WT1 8741 TIP3 H2 HT 0.417000 1.0080 0 + 24742 WT1 8742 TIP3 OH2 OT -0.834000 15.9994 0 + 24743 WT1 8742 TIP3 H1 HT 0.417000 1.0080 0 + 24744 WT1 8742 TIP3 H2 HT 0.417000 1.0080 0 + 24745 WT1 8743 TIP3 OH2 OT -0.834000 15.9994 0 + 24746 WT1 8743 TIP3 H1 HT 0.417000 1.0080 0 + 24747 WT1 8743 TIP3 H2 HT 0.417000 1.0080 0 + 24748 WT1 8744 TIP3 OH2 OT -0.834000 15.9994 0 + 24749 WT1 8744 TIP3 H1 HT 0.417000 1.0080 0 + 24750 WT1 8744 TIP3 H2 HT 0.417000 1.0080 0 + 24751 WT1 8745 TIP3 OH2 OT -0.834000 15.9994 0 + 24752 WT1 8745 TIP3 H1 HT 0.417000 1.0080 0 + 24753 WT1 8745 TIP3 H2 HT 0.417000 1.0080 0 + 24754 WT1 8746 TIP3 OH2 OT -0.834000 15.9994 0 + 24755 WT1 8746 TIP3 H1 HT 0.417000 1.0080 0 + 24756 WT1 8746 TIP3 H2 HT 0.417000 1.0080 0 + 24757 WT1 8747 TIP3 OH2 OT -0.834000 15.9994 0 + 24758 WT1 8747 TIP3 H1 HT 0.417000 1.0080 0 + 24759 WT1 8747 TIP3 H2 HT 0.417000 1.0080 0 + 24760 WT1 8748 TIP3 OH2 OT -0.834000 15.9994 0 + 24761 WT1 8748 TIP3 H1 HT 0.417000 1.0080 0 + 24762 WT1 8748 TIP3 H2 HT 0.417000 1.0080 0 + 24763 WT1 8749 TIP3 OH2 OT -0.834000 15.9994 0 + 24764 WT1 8749 TIP3 H1 HT 0.417000 1.0080 0 + 24765 WT1 8749 TIP3 H2 HT 0.417000 1.0080 0 + 24766 WT1 8750 TIP3 OH2 OT -0.834000 15.9994 0 + 24767 WT1 8750 TIP3 H1 HT 0.417000 1.0080 0 + 24768 WT1 8750 TIP3 H2 HT 0.417000 1.0080 0 + 24769 WT1 8751 TIP3 OH2 OT -0.834000 15.9994 0 + 24770 WT1 8751 TIP3 H1 HT 0.417000 1.0080 0 + 24771 WT1 8751 TIP3 H2 HT 0.417000 1.0080 0 + 24772 WT1 8752 TIP3 OH2 OT -0.834000 15.9994 0 + 24773 WT1 8752 TIP3 H1 HT 0.417000 1.0080 0 + 24774 WT1 8752 TIP3 H2 HT 0.417000 1.0080 0 + 24775 WT1 8753 TIP3 OH2 OT -0.834000 15.9994 0 + 24776 WT1 8753 TIP3 H1 HT 0.417000 1.0080 0 + 24777 WT1 8753 TIP3 H2 HT 0.417000 1.0080 0 + 24778 WT1 8754 TIP3 OH2 OT -0.834000 15.9994 0 + 24779 WT1 8754 TIP3 H1 HT 0.417000 1.0080 0 + 24780 WT1 8754 TIP3 H2 HT 0.417000 1.0080 0 + 24781 WT1 8755 TIP3 OH2 OT -0.834000 15.9994 0 + 24782 WT1 8755 TIP3 H1 HT 0.417000 1.0080 0 + 24783 WT1 8755 TIP3 H2 HT 0.417000 1.0080 0 + 24784 WT1 8756 TIP3 OH2 OT -0.834000 15.9994 0 + 24785 WT1 8756 TIP3 H1 HT 0.417000 1.0080 0 + 24786 WT1 8756 TIP3 H2 HT 0.417000 1.0080 0 + 24787 WT1 8757 TIP3 OH2 OT -0.834000 15.9994 0 + 24788 WT1 8757 TIP3 H1 HT 0.417000 1.0080 0 + 24789 WT1 8757 TIP3 H2 HT 0.417000 1.0080 0 + 24790 WT1 8758 TIP3 OH2 OT -0.834000 15.9994 0 + 24791 WT1 8758 TIP3 H1 HT 0.417000 1.0080 0 + 24792 WT1 8758 TIP3 H2 HT 0.417000 1.0080 0 + 24793 WT1 8759 TIP3 OH2 OT -0.834000 15.9994 0 + 24794 WT1 8759 TIP3 H1 HT 0.417000 1.0080 0 + 24795 WT1 8759 TIP3 H2 HT 0.417000 1.0080 0 + 24796 WT1 8760 TIP3 OH2 OT -0.834000 15.9994 0 + 24797 WT1 8760 TIP3 H1 HT 0.417000 1.0080 0 + 24798 WT1 8760 TIP3 H2 HT 0.417000 1.0080 0 + 24799 WT1 8761 TIP3 OH2 OT -0.834000 15.9994 0 + 24800 WT1 8761 TIP3 H1 HT 0.417000 1.0080 0 + 24801 WT1 8761 TIP3 H2 HT 0.417000 1.0080 0 + 24802 WT1 8763 TIP3 OH2 OT -0.834000 15.9994 0 + 24803 WT1 8763 TIP3 H1 HT 0.417000 1.0080 0 + 24804 WT1 8763 TIP3 H2 HT 0.417000 1.0080 0 + 24805 WT1 8764 TIP3 OH2 OT -0.834000 15.9994 0 + 24806 WT1 8764 TIP3 H1 HT 0.417000 1.0080 0 + 24807 WT1 8764 TIP3 H2 HT 0.417000 1.0080 0 + 24808 WT1 8765 TIP3 OH2 OT -0.834000 15.9994 0 + 24809 WT1 8765 TIP3 H1 HT 0.417000 1.0080 0 + 24810 WT1 8765 TIP3 H2 HT 0.417000 1.0080 0 + 24811 WT1 8766 TIP3 OH2 OT -0.834000 15.9994 0 + 24812 WT1 8766 TIP3 H1 HT 0.417000 1.0080 0 + 24813 WT1 8766 TIP3 H2 HT 0.417000 1.0080 0 + 24814 WT1 8767 TIP3 OH2 OT -0.834000 15.9994 0 + 24815 WT1 8767 TIP3 H1 HT 0.417000 1.0080 0 + 24816 WT1 8767 TIP3 H2 HT 0.417000 1.0080 0 + 24817 WT1 8768 TIP3 OH2 OT -0.834000 15.9994 0 + 24818 WT1 8768 TIP3 H1 HT 0.417000 1.0080 0 + 24819 WT1 8768 TIP3 H2 HT 0.417000 1.0080 0 + 24820 WT1 8769 TIP3 OH2 OT -0.834000 15.9994 0 + 24821 WT1 8769 TIP3 H1 HT 0.417000 1.0080 0 + 24822 WT1 8769 TIP3 H2 HT 0.417000 1.0080 0 + 24823 WT1 8770 TIP3 OH2 OT -0.834000 15.9994 0 + 24824 WT1 8770 TIP3 H1 HT 0.417000 1.0080 0 + 24825 WT1 8770 TIP3 H2 HT 0.417000 1.0080 0 + 24826 WT1 8771 TIP3 OH2 OT -0.834000 15.9994 0 + 24827 WT1 8771 TIP3 H1 HT 0.417000 1.0080 0 + 24828 WT1 8771 TIP3 H2 HT 0.417000 1.0080 0 + 24829 WT1 8772 TIP3 OH2 OT -0.834000 15.9994 0 + 24830 WT1 8772 TIP3 H1 HT 0.417000 1.0080 0 + 24831 WT1 8772 TIP3 H2 HT 0.417000 1.0080 0 + 24832 WT1 8773 TIP3 OH2 OT -0.834000 15.9994 0 + 24833 WT1 8773 TIP3 H1 HT 0.417000 1.0080 0 + 24834 WT1 8773 TIP3 H2 HT 0.417000 1.0080 0 + 24835 WT1 8774 TIP3 OH2 OT -0.834000 15.9994 0 + 24836 WT1 8774 TIP3 H1 HT 0.417000 1.0080 0 + 24837 WT1 8774 TIP3 H2 HT 0.417000 1.0080 0 + 24838 WT1 8775 TIP3 OH2 OT -0.834000 15.9994 0 + 24839 WT1 8775 TIP3 H1 HT 0.417000 1.0080 0 + 24840 WT1 8775 TIP3 H2 HT 0.417000 1.0080 0 + 24841 WT1 8776 TIP3 OH2 OT -0.834000 15.9994 0 + 24842 WT1 8776 TIP3 H1 HT 0.417000 1.0080 0 + 24843 WT1 8776 TIP3 H2 HT 0.417000 1.0080 0 + 24844 WT1 8777 TIP3 OH2 OT -0.834000 15.9994 0 + 24845 WT1 8777 TIP3 H1 HT 0.417000 1.0080 0 + 24846 WT1 8777 TIP3 H2 HT 0.417000 1.0080 0 + 24847 WT1 8779 TIP3 OH2 OT -0.834000 15.9994 0 + 24848 WT1 8779 TIP3 H1 HT 0.417000 1.0080 0 + 24849 WT1 8779 TIP3 H2 HT 0.417000 1.0080 0 + 24850 WT1 8780 TIP3 OH2 OT -0.834000 15.9994 0 + 24851 WT1 8780 TIP3 H1 HT 0.417000 1.0080 0 + 24852 WT1 8780 TIP3 H2 HT 0.417000 1.0080 0 + 24853 WT1 8781 TIP3 OH2 OT -0.834000 15.9994 0 + 24854 WT1 8781 TIP3 H1 HT 0.417000 1.0080 0 + 24855 WT1 8781 TIP3 H2 HT 0.417000 1.0080 0 + 24856 WT1 8782 TIP3 OH2 OT -0.834000 15.9994 0 + 24857 WT1 8782 TIP3 H1 HT 0.417000 1.0080 0 + 24858 WT1 8782 TIP3 H2 HT 0.417000 1.0080 0 + 24859 WT1 8783 TIP3 OH2 OT -0.834000 15.9994 0 + 24860 WT1 8783 TIP3 H1 HT 0.417000 1.0080 0 + 24861 WT1 8783 TIP3 H2 HT 0.417000 1.0080 0 + 24862 WT1 8784 TIP3 OH2 OT -0.834000 15.9994 0 + 24863 WT1 8784 TIP3 H1 HT 0.417000 1.0080 0 + 24864 WT1 8784 TIP3 H2 HT 0.417000 1.0080 0 + 24865 WT1 8785 TIP3 OH2 OT -0.834000 15.9994 0 + 24866 WT1 8785 TIP3 H1 HT 0.417000 1.0080 0 + 24867 WT1 8785 TIP3 H2 HT 0.417000 1.0080 0 + 24868 WT1 8786 TIP3 OH2 OT -0.834000 15.9994 0 + 24869 WT1 8786 TIP3 H1 HT 0.417000 1.0080 0 + 24870 WT1 8786 TIP3 H2 HT 0.417000 1.0080 0 + 24871 WT1 8787 TIP3 OH2 OT -0.834000 15.9994 0 + 24872 WT1 8787 TIP3 H1 HT 0.417000 1.0080 0 + 24873 WT1 8787 TIP3 H2 HT 0.417000 1.0080 0 + 24874 WT1 8788 TIP3 OH2 OT -0.834000 15.9994 0 + 24875 WT1 8788 TIP3 H1 HT 0.417000 1.0080 0 + 24876 WT1 8788 TIP3 H2 HT 0.417000 1.0080 0 + 24877 WT1 8789 TIP3 OH2 OT -0.834000 15.9994 0 + 24878 WT1 8789 TIP3 H1 HT 0.417000 1.0080 0 + 24879 WT1 8789 TIP3 H2 HT 0.417000 1.0080 0 + 24880 WT1 8790 TIP3 OH2 OT -0.834000 15.9994 0 + 24881 WT1 8790 TIP3 H1 HT 0.417000 1.0080 0 + 24882 WT1 8790 TIP3 H2 HT 0.417000 1.0080 0 + 24883 WT1 8791 TIP3 OH2 OT -0.834000 15.9994 0 + 24884 WT1 8791 TIP3 H1 HT 0.417000 1.0080 0 + 24885 WT1 8791 TIP3 H2 HT 0.417000 1.0080 0 + 24886 WT1 8793 TIP3 OH2 OT -0.834000 15.9994 0 + 24887 WT1 8793 TIP3 H1 HT 0.417000 1.0080 0 + 24888 WT1 8793 TIP3 H2 HT 0.417000 1.0080 0 + 24889 WT1 8794 TIP3 OH2 OT -0.834000 15.9994 0 + 24890 WT1 8794 TIP3 H1 HT 0.417000 1.0080 0 + 24891 WT1 8794 TIP3 H2 HT 0.417000 1.0080 0 + 24892 WT1 8795 TIP3 OH2 OT -0.834000 15.9994 0 + 24893 WT1 8795 TIP3 H1 HT 0.417000 1.0080 0 + 24894 WT1 8795 TIP3 H2 HT 0.417000 1.0080 0 + 24895 WT1 8796 TIP3 OH2 OT -0.834000 15.9994 0 + 24896 WT1 8796 TIP3 H1 HT 0.417000 1.0080 0 + 24897 WT1 8796 TIP3 H2 HT 0.417000 1.0080 0 + 24898 WT1 8797 TIP3 OH2 OT -0.834000 15.9994 0 + 24899 WT1 8797 TIP3 H1 HT 0.417000 1.0080 0 + 24900 WT1 8797 TIP3 H2 HT 0.417000 1.0080 0 + 24901 WT1 8798 TIP3 OH2 OT -0.834000 15.9994 0 + 24902 WT1 8798 TIP3 H1 HT 0.417000 1.0080 0 + 24903 WT1 8798 TIP3 H2 HT 0.417000 1.0080 0 + 24904 WT1 8799 TIP3 OH2 OT -0.834000 15.9994 0 + 24905 WT1 8799 TIP3 H1 HT 0.417000 1.0080 0 + 24906 WT1 8799 TIP3 H2 HT 0.417000 1.0080 0 + 24907 WT1 8800 TIP3 OH2 OT -0.834000 15.9994 0 + 24908 WT1 8800 TIP3 H1 HT 0.417000 1.0080 0 + 24909 WT1 8800 TIP3 H2 HT 0.417000 1.0080 0 + 24910 WT1 8801 TIP3 OH2 OT -0.834000 15.9994 0 + 24911 WT1 8801 TIP3 H1 HT 0.417000 1.0080 0 + 24912 WT1 8801 TIP3 H2 HT 0.417000 1.0080 0 + 24913 WT1 8802 TIP3 OH2 OT -0.834000 15.9994 0 + 24914 WT1 8802 TIP3 H1 HT 0.417000 1.0080 0 + 24915 WT1 8802 TIP3 H2 HT 0.417000 1.0080 0 + 24916 WT1 8803 TIP3 OH2 OT -0.834000 15.9994 0 + 24917 WT1 8803 TIP3 H1 HT 0.417000 1.0080 0 + 24918 WT1 8803 TIP3 H2 HT 0.417000 1.0080 0 + 24919 WT1 8804 TIP3 OH2 OT -0.834000 15.9994 0 + 24920 WT1 8804 TIP3 H1 HT 0.417000 1.0080 0 + 24921 WT1 8804 TIP3 H2 HT 0.417000 1.0080 0 + 24922 WT1 8805 TIP3 OH2 OT -0.834000 15.9994 0 + 24923 WT1 8805 TIP3 H1 HT 0.417000 1.0080 0 + 24924 WT1 8805 TIP3 H2 HT 0.417000 1.0080 0 + 24925 WT1 8806 TIP3 OH2 OT -0.834000 15.9994 0 + 24926 WT1 8806 TIP3 H1 HT 0.417000 1.0080 0 + 24927 WT1 8806 TIP3 H2 HT 0.417000 1.0080 0 + 24928 WT1 8808 TIP3 OH2 OT -0.834000 15.9994 0 + 24929 WT1 8808 TIP3 H1 HT 0.417000 1.0080 0 + 24930 WT1 8808 TIP3 H2 HT 0.417000 1.0080 0 + 24931 WT1 8809 TIP3 OH2 OT -0.834000 15.9994 0 + 24932 WT1 8809 TIP3 H1 HT 0.417000 1.0080 0 + 24933 WT1 8809 TIP3 H2 HT 0.417000 1.0080 0 + 24934 WT1 8810 TIP3 OH2 OT -0.834000 15.9994 0 + 24935 WT1 8810 TIP3 H1 HT 0.417000 1.0080 0 + 24936 WT1 8810 TIP3 H2 HT 0.417000 1.0080 0 + 24937 WT1 8811 TIP3 OH2 OT -0.834000 15.9994 0 + 24938 WT1 8811 TIP3 H1 HT 0.417000 1.0080 0 + 24939 WT1 8811 TIP3 H2 HT 0.417000 1.0080 0 + 24940 WT1 8812 TIP3 OH2 OT -0.834000 15.9994 0 + 24941 WT1 8812 TIP3 H1 HT 0.417000 1.0080 0 + 24942 WT1 8812 TIP3 H2 HT 0.417000 1.0080 0 + 24943 WT1 8813 TIP3 OH2 OT -0.834000 15.9994 0 + 24944 WT1 8813 TIP3 H1 HT 0.417000 1.0080 0 + 24945 WT1 8813 TIP3 H2 HT 0.417000 1.0080 0 + 24946 WT1 8814 TIP3 OH2 OT -0.834000 15.9994 0 + 24947 WT1 8814 TIP3 H1 HT 0.417000 1.0080 0 + 24948 WT1 8814 TIP3 H2 HT 0.417000 1.0080 0 + 24949 WT1 8815 TIP3 OH2 OT -0.834000 15.9994 0 + 24950 WT1 8815 TIP3 H1 HT 0.417000 1.0080 0 + 24951 WT1 8815 TIP3 H2 HT 0.417000 1.0080 0 + 24952 WT1 8816 TIP3 OH2 OT -0.834000 15.9994 0 + 24953 WT1 8816 TIP3 H1 HT 0.417000 1.0080 0 + 24954 WT1 8816 TIP3 H2 HT 0.417000 1.0080 0 + 24955 WT1 8817 TIP3 OH2 OT -0.834000 15.9994 0 + 24956 WT1 8817 TIP3 H1 HT 0.417000 1.0080 0 + 24957 WT1 8817 TIP3 H2 HT 0.417000 1.0080 0 + 24958 WT1 8818 TIP3 OH2 OT -0.834000 15.9994 0 + 24959 WT1 8818 TIP3 H1 HT 0.417000 1.0080 0 + 24960 WT1 8818 TIP3 H2 HT 0.417000 1.0080 0 + 24961 WT1 8819 TIP3 OH2 OT -0.834000 15.9994 0 + 24962 WT1 8819 TIP3 H1 HT 0.417000 1.0080 0 + 24963 WT1 8819 TIP3 H2 HT 0.417000 1.0080 0 + 24964 WT1 8820 TIP3 OH2 OT -0.834000 15.9994 0 + 24965 WT1 8820 TIP3 H1 HT 0.417000 1.0080 0 + 24966 WT1 8820 TIP3 H2 HT 0.417000 1.0080 0 + 24967 WT1 8821 TIP3 OH2 OT -0.834000 15.9994 0 + 24968 WT1 8821 TIP3 H1 HT 0.417000 1.0080 0 + 24969 WT1 8821 TIP3 H2 HT 0.417000 1.0080 0 + 24970 WT1 8822 TIP3 OH2 OT -0.834000 15.9994 0 + 24971 WT1 8822 TIP3 H1 HT 0.417000 1.0080 0 + 24972 WT1 8822 TIP3 H2 HT 0.417000 1.0080 0 + 24973 WT1 8823 TIP3 OH2 OT -0.834000 15.9994 0 + 24974 WT1 8823 TIP3 H1 HT 0.417000 1.0080 0 + 24975 WT1 8823 TIP3 H2 HT 0.417000 1.0080 0 + 24976 WT1 8825 TIP3 OH2 OT -0.834000 15.9994 0 + 24977 WT1 8825 TIP3 H1 HT 0.417000 1.0080 0 + 24978 WT1 8825 TIP3 H2 HT 0.417000 1.0080 0 + 24979 WT1 8826 TIP3 OH2 OT -0.834000 15.9994 0 + 24980 WT1 8826 TIP3 H1 HT 0.417000 1.0080 0 + 24981 WT1 8826 TIP3 H2 HT 0.417000 1.0080 0 + 24982 WT1 8828 TIP3 OH2 OT -0.834000 15.9994 0 + 24983 WT1 8828 TIP3 H1 HT 0.417000 1.0080 0 + 24984 WT1 8828 TIP3 H2 HT 0.417000 1.0080 0 + 24985 WT1 8829 TIP3 OH2 OT -0.834000 15.9994 0 + 24986 WT1 8829 TIP3 H1 HT 0.417000 1.0080 0 + 24987 WT1 8829 TIP3 H2 HT 0.417000 1.0080 0 + 24988 WT1 8830 TIP3 OH2 OT -0.834000 15.9994 0 + 24989 WT1 8830 TIP3 H1 HT 0.417000 1.0080 0 + 24990 WT1 8830 TIP3 H2 HT 0.417000 1.0080 0 + 24991 WT1 8832 TIP3 OH2 OT -0.834000 15.9994 0 + 24992 WT1 8832 TIP3 H1 HT 0.417000 1.0080 0 + 24993 WT1 8832 TIP3 H2 HT 0.417000 1.0080 0 + 24994 WT1 8833 TIP3 OH2 OT -0.834000 15.9994 0 + 24995 WT1 8833 TIP3 H1 HT 0.417000 1.0080 0 + 24996 WT1 8833 TIP3 H2 HT 0.417000 1.0080 0 + 24997 WT1 8834 TIP3 OH2 OT -0.834000 15.9994 0 + 24998 WT1 8834 TIP3 H1 HT 0.417000 1.0080 0 + 24999 WT1 8834 TIP3 H2 HT 0.417000 1.0080 0 + 25000 WT1 8835 TIP3 OH2 OT -0.834000 15.9994 0 + 25001 WT1 8835 TIP3 H1 HT 0.417000 1.0080 0 + 25002 WT1 8835 TIP3 H2 HT 0.417000 1.0080 0 + 25003 WT1 8836 TIP3 OH2 OT -0.834000 15.9994 0 + 25004 WT1 8836 TIP3 H1 HT 0.417000 1.0080 0 + 25005 WT1 8836 TIP3 H2 HT 0.417000 1.0080 0 + 25006 WT1 8837 TIP3 OH2 OT -0.834000 15.9994 0 + 25007 WT1 8837 TIP3 H1 HT 0.417000 1.0080 0 + 25008 WT1 8837 TIP3 H2 HT 0.417000 1.0080 0 + 25009 WT1 8839 TIP3 OH2 OT -0.834000 15.9994 0 + 25010 WT1 8839 TIP3 H1 HT 0.417000 1.0080 0 + 25011 WT1 8839 TIP3 H2 HT 0.417000 1.0080 0 + 25012 WT1 8840 TIP3 OH2 OT -0.834000 15.9994 0 + 25013 WT1 8840 TIP3 H1 HT 0.417000 1.0080 0 + 25014 WT1 8840 TIP3 H2 HT 0.417000 1.0080 0 + 25015 WT1 8841 TIP3 OH2 OT -0.834000 15.9994 0 + 25016 WT1 8841 TIP3 H1 HT 0.417000 1.0080 0 + 25017 WT1 8841 TIP3 H2 HT 0.417000 1.0080 0 + 25018 WT1 8842 TIP3 OH2 OT -0.834000 15.9994 0 + 25019 WT1 8842 TIP3 H1 HT 0.417000 1.0080 0 + 25020 WT1 8842 TIP3 H2 HT 0.417000 1.0080 0 + 25021 WT1 8843 TIP3 OH2 OT -0.834000 15.9994 0 + 25022 WT1 8843 TIP3 H1 HT 0.417000 1.0080 0 + 25023 WT1 8843 TIP3 H2 HT 0.417000 1.0080 0 + 25024 WT1 8844 TIP3 OH2 OT -0.834000 15.9994 0 + 25025 WT1 8844 TIP3 H1 HT 0.417000 1.0080 0 + 25026 WT1 8844 TIP3 H2 HT 0.417000 1.0080 0 + 25027 WT1 8845 TIP3 OH2 OT -0.834000 15.9994 0 + 25028 WT1 8845 TIP3 H1 HT 0.417000 1.0080 0 + 25029 WT1 8845 TIP3 H2 HT 0.417000 1.0080 0 + 25030 WT1 8846 TIP3 OH2 OT -0.834000 15.9994 0 + 25031 WT1 8846 TIP3 H1 HT 0.417000 1.0080 0 + 25032 WT1 8846 TIP3 H2 HT 0.417000 1.0080 0 + 25033 WT1 8847 TIP3 OH2 OT -0.834000 15.9994 0 + 25034 WT1 8847 TIP3 H1 HT 0.417000 1.0080 0 + 25035 WT1 8847 TIP3 H2 HT 0.417000 1.0080 0 + 25036 WT1 8848 TIP3 OH2 OT -0.834000 15.9994 0 + 25037 WT1 8848 TIP3 H1 HT 0.417000 1.0080 0 + 25038 WT1 8848 TIP3 H2 HT 0.417000 1.0080 0 + 25039 WT1 8849 TIP3 OH2 OT -0.834000 15.9994 0 + 25040 WT1 8849 TIP3 H1 HT 0.417000 1.0080 0 + 25041 WT1 8849 TIP3 H2 HT 0.417000 1.0080 0 + 25042 WT1 8850 TIP3 OH2 OT -0.834000 15.9994 0 + 25043 WT1 8850 TIP3 H1 HT 0.417000 1.0080 0 + 25044 WT1 8850 TIP3 H2 HT 0.417000 1.0080 0 + 25045 WT1 8851 TIP3 OH2 OT -0.834000 15.9994 0 + 25046 WT1 8851 TIP3 H1 HT 0.417000 1.0080 0 + 25047 WT1 8851 TIP3 H2 HT 0.417000 1.0080 0 + 25048 WT1 8852 TIP3 OH2 OT -0.834000 15.9994 0 + 25049 WT1 8852 TIP3 H1 HT 0.417000 1.0080 0 + 25050 WT1 8852 TIP3 H2 HT 0.417000 1.0080 0 + 25051 WT1 8853 TIP3 OH2 OT -0.834000 15.9994 0 + 25052 WT1 8853 TIP3 H1 HT 0.417000 1.0080 0 + 25053 WT1 8853 TIP3 H2 HT 0.417000 1.0080 0 + 25054 WT1 8854 TIP3 OH2 OT -0.834000 15.9994 0 + 25055 WT1 8854 TIP3 H1 HT 0.417000 1.0080 0 + 25056 WT1 8854 TIP3 H2 HT 0.417000 1.0080 0 + 25057 WT1 8855 TIP3 OH2 OT -0.834000 15.9994 0 + 25058 WT1 8855 TIP3 H1 HT 0.417000 1.0080 0 + 25059 WT1 8855 TIP3 H2 HT 0.417000 1.0080 0 + 25060 WT1 8856 TIP3 OH2 OT -0.834000 15.9994 0 + 25061 WT1 8856 TIP3 H1 HT 0.417000 1.0080 0 + 25062 WT1 8856 TIP3 H2 HT 0.417000 1.0080 0 + 25063 WT1 8857 TIP3 OH2 OT -0.834000 15.9994 0 + 25064 WT1 8857 TIP3 H1 HT 0.417000 1.0080 0 + 25065 WT1 8857 TIP3 H2 HT 0.417000 1.0080 0 + 25066 WT1 8858 TIP3 OH2 OT -0.834000 15.9994 0 + 25067 WT1 8858 TIP3 H1 HT 0.417000 1.0080 0 + 25068 WT1 8858 TIP3 H2 HT 0.417000 1.0080 0 + 25069 WT1 8859 TIP3 OH2 OT -0.834000 15.9994 0 + 25070 WT1 8859 TIP3 H1 HT 0.417000 1.0080 0 + 25071 WT1 8859 TIP3 H2 HT 0.417000 1.0080 0 + 25072 WT1 8860 TIP3 OH2 OT -0.834000 15.9994 0 + 25073 WT1 8860 TIP3 H1 HT 0.417000 1.0080 0 + 25074 WT1 8860 TIP3 H2 HT 0.417000 1.0080 0 + 25075 WT1 8861 TIP3 OH2 OT -0.834000 15.9994 0 + 25076 WT1 8861 TIP3 H1 HT 0.417000 1.0080 0 + 25077 WT1 8861 TIP3 H2 HT 0.417000 1.0080 0 + 25078 WT1 8862 TIP3 OH2 OT -0.834000 15.9994 0 + 25079 WT1 8862 TIP3 H1 HT 0.417000 1.0080 0 + 25080 WT1 8862 TIP3 H2 HT 0.417000 1.0080 0 + 25081 WT1 8863 TIP3 OH2 OT -0.834000 15.9994 0 + 25082 WT1 8863 TIP3 H1 HT 0.417000 1.0080 0 + 25083 WT1 8863 TIP3 H2 HT 0.417000 1.0080 0 + 25084 WT1 8864 TIP3 OH2 OT -0.834000 15.9994 0 + 25085 WT1 8864 TIP3 H1 HT 0.417000 1.0080 0 + 25086 WT1 8864 TIP3 H2 HT 0.417000 1.0080 0 + 25087 WT1 8865 TIP3 OH2 OT -0.834000 15.9994 0 + 25088 WT1 8865 TIP3 H1 HT 0.417000 1.0080 0 + 25089 WT1 8865 TIP3 H2 HT 0.417000 1.0080 0 + 25090 WT1 8866 TIP3 OH2 OT -0.834000 15.9994 0 + 25091 WT1 8866 TIP3 H1 HT 0.417000 1.0080 0 + 25092 WT1 8866 TIP3 H2 HT 0.417000 1.0080 0 + 25093 WT1 8867 TIP3 OH2 OT -0.834000 15.9994 0 + 25094 WT1 8867 TIP3 H1 HT 0.417000 1.0080 0 + 25095 WT1 8867 TIP3 H2 HT 0.417000 1.0080 0 + 25096 WT1 8868 TIP3 OH2 OT -0.834000 15.9994 0 + 25097 WT1 8868 TIP3 H1 HT 0.417000 1.0080 0 + 25098 WT1 8868 TIP3 H2 HT 0.417000 1.0080 0 + 25099 WT1 8869 TIP3 OH2 OT -0.834000 15.9994 0 + 25100 WT1 8869 TIP3 H1 HT 0.417000 1.0080 0 + 25101 WT1 8869 TIP3 H2 HT 0.417000 1.0080 0 + 25102 WT1 8870 TIP3 OH2 OT -0.834000 15.9994 0 + 25103 WT1 8870 TIP3 H1 HT 0.417000 1.0080 0 + 25104 WT1 8870 TIP3 H2 HT 0.417000 1.0080 0 + 25105 WT1 8871 TIP3 OH2 OT -0.834000 15.9994 0 + 25106 WT1 8871 TIP3 H1 HT 0.417000 1.0080 0 + 25107 WT1 8871 TIP3 H2 HT 0.417000 1.0080 0 + 25108 WT1 8872 TIP3 OH2 OT -0.834000 15.9994 0 + 25109 WT1 8872 TIP3 H1 HT 0.417000 1.0080 0 + 25110 WT1 8872 TIP3 H2 HT 0.417000 1.0080 0 + 25111 WT1 8873 TIP3 OH2 OT -0.834000 15.9994 0 + 25112 WT1 8873 TIP3 H1 HT 0.417000 1.0080 0 + 25113 WT1 8873 TIP3 H2 HT 0.417000 1.0080 0 + 25114 WT1 8874 TIP3 OH2 OT -0.834000 15.9994 0 + 25115 WT1 8874 TIP3 H1 HT 0.417000 1.0080 0 + 25116 WT1 8874 TIP3 H2 HT 0.417000 1.0080 0 + 25117 WT1 8875 TIP3 OH2 OT -0.834000 15.9994 0 + 25118 WT1 8875 TIP3 H1 HT 0.417000 1.0080 0 + 25119 WT1 8875 TIP3 H2 HT 0.417000 1.0080 0 + 25120 WT1 8876 TIP3 OH2 OT -0.834000 15.9994 0 + 25121 WT1 8876 TIP3 H1 HT 0.417000 1.0080 0 + 25122 WT1 8876 TIP3 H2 HT 0.417000 1.0080 0 + 25123 WT1 8877 TIP3 OH2 OT -0.834000 15.9994 0 + 25124 WT1 8877 TIP3 H1 HT 0.417000 1.0080 0 + 25125 WT1 8877 TIP3 H2 HT 0.417000 1.0080 0 + 25126 WT1 8878 TIP3 OH2 OT -0.834000 15.9994 0 + 25127 WT1 8878 TIP3 H1 HT 0.417000 1.0080 0 + 25128 WT1 8878 TIP3 H2 HT 0.417000 1.0080 0 + 25129 WT1 8879 TIP3 OH2 OT -0.834000 15.9994 0 + 25130 WT1 8879 TIP3 H1 HT 0.417000 1.0080 0 + 25131 WT1 8879 TIP3 H2 HT 0.417000 1.0080 0 + 25132 WT1 8880 TIP3 OH2 OT -0.834000 15.9994 0 + 25133 WT1 8880 TIP3 H1 HT 0.417000 1.0080 0 + 25134 WT1 8880 TIP3 H2 HT 0.417000 1.0080 0 + 25135 WT1 8881 TIP3 OH2 OT -0.834000 15.9994 0 + 25136 WT1 8881 TIP3 H1 HT 0.417000 1.0080 0 + 25137 WT1 8881 TIP3 H2 HT 0.417000 1.0080 0 + 25138 WT1 8882 TIP3 OH2 OT -0.834000 15.9994 0 + 25139 WT1 8882 TIP3 H1 HT 0.417000 1.0080 0 + 25140 WT1 8882 TIP3 H2 HT 0.417000 1.0080 0 + 25141 WT1 8883 TIP3 OH2 OT -0.834000 15.9994 0 + 25142 WT1 8883 TIP3 H1 HT 0.417000 1.0080 0 + 25143 WT1 8883 TIP3 H2 HT 0.417000 1.0080 0 + 25144 WT1 8884 TIP3 OH2 OT -0.834000 15.9994 0 + 25145 WT1 8884 TIP3 H1 HT 0.417000 1.0080 0 + 25146 WT1 8884 TIP3 H2 HT 0.417000 1.0080 0 + 25147 WT1 8885 TIP3 OH2 OT -0.834000 15.9994 0 + 25148 WT1 8885 TIP3 H1 HT 0.417000 1.0080 0 + 25149 WT1 8885 TIP3 H2 HT 0.417000 1.0080 0 + 25150 WT1 8886 TIP3 OH2 OT -0.834000 15.9994 0 + 25151 WT1 8886 TIP3 H1 HT 0.417000 1.0080 0 + 25152 WT1 8886 TIP3 H2 HT 0.417000 1.0080 0 + 25153 WT1 8887 TIP3 OH2 OT -0.834000 15.9994 0 + 25154 WT1 8887 TIP3 H1 HT 0.417000 1.0080 0 + 25155 WT1 8887 TIP3 H2 HT 0.417000 1.0080 0 + 25156 WT1 8888 TIP3 OH2 OT -0.834000 15.9994 0 + 25157 WT1 8888 TIP3 H1 HT 0.417000 1.0080 0 + 25158 WT1 8888 TIP3 H2 HT 0.417000 1.0080 0 + 25159 WT1 8889 TIP3 OH2 OT -0.834000 15.9994 0 + 25160 WT1 8889 TIP3 H1 HT 0.417000 1.0080 0 + 25161 WT1 8889 TIP3 H2 HT 0.417000 1.0080 0 + 25162 WT1 8890 TIP3 OH2 OT -0.834000 15.9994 0 + 25163 WT1 8890 TIP3 H1 HT 0.417000 1.0080 0 + 25164 WT1 8890 TIP3 H2 HT 0.417000 1.0080 0 + 25165 WT1 8891 TIP3 OH2 OT -0.834000 15.9994 0 + 25166 WT1 8891 TIP3 H1 HT 0.417000 1.0080 0 + 25167 WT1 8891 TIP3 H2 HT 0.417000 1.0080 0 + 25168 WT1 8893 TIP3 OH2 OT -0.834000 15.9994 0 + 25169 WT1 8893 TIP3 H1 HT 0.417000 1.0080 0 + 25170 WT1 8893 TIP3 H2 HT 0.417000 1.0080 0 + 25171 WT1 8894 TIP3 OH2 OT -0.834000 15.9994 0 + 25172 WT1 8894 TIP3 H1 HT 0.417000 1.0080 0 + 25173 WT1 8894 TIP3 H2 HT 0.417000 1.0080 0 + 25174 WT1 8895 TIP3 OH2 OT -0.834000 15.9994 0 + 25175 WT1 8895 TIP3 H1 HT 0.417000 1.0080 0 + 25176 WT1 8895 TIP3 H2 HT 0.417000 1.0080 0 + 25177 WT1 8896 TIP3 OH2 OT -0.834000 15.9994 0 + 25178 WT1 8896 TIP3 H1 HT 0.417000 1.0080 0 + 25179 WT1 8896 TIP3 H2 HT 0.417000 1.0080 0 + 25180 WT1 8897 TIP3 OH2 OT -0.834000 15.9994 0 + 25181 WT1 8897 TIP3 H1 HT 0.417000 1.0080 0 + 25182 WT1 8897 TIP3 H2 HT 0.417000 1.0080 0 + 25183 WT1 8898 TIP3 OH2 OT -0.834000 15.9994 0 + 25184 WT1 8898 TIP3 H1 HT 0.417000 1.0080 0 + 25185 WT1 8898 TIP3 H2 HT 0.417000 1.0080 0 + 25186 WT1 8899 TIP3 OH2 OT -0.834000 15.9994 0 + 25187 WT1 8899 TIP3 H1 HT 0.417000 1.0080 0 + 25188 WT1 8899 TIP3 H2 HT 0.417000 1.0080 0 + 25189 WT1 8900 TIP3 OH2 OT -0.834000 15.9994 0 + 25190 WT1 8900 TIP3 H1 HT 0.417000 1.0080 0 + 25191 WT1 8900 TIP3 H2 HT 0.417000 1.0080 0 + 25192 WT1 8901 TIP3 OH2 OT -0.834000 15.9994 0 + 25193 WT1 8901 TIP3 H1 HT 0.417000 1.0080 0 + 25194 WT1 8901 TIP3 H2 HT 0.417000 1.0080 0 + 25195 WT1 8902 TIP3 OH2 OT -0.834000 15.9994 0 + 25196 WT1 8902 TIP3 H1 HT 0.417000 1.0080 0 + 25197 WT1 8902 TIP3 H2 HT 0.417000 1.0080 0 + 25198 WT1 8903 TIP3 OH2 OT -0.834000 15.9994 0 + 25199 WT1 8903 TIP3 H1 HT 0.417000 1.0080 0 + 25200 WT1 8903 TIP3 H2 HT 0.417000 1.0080 0 + 25201 WT1 8904 TIP3 OH2 OT -0.834000 15.9994 0 + 25202 WT1 8904 TIP3 H1 HT 0.417000 1.0080 0 + 25203 WT1 8904 TIP3 H2 HT 0.417000 1.0080 0 + 25204 WT1 8905 TIP3 OH2 OT -0.834000 15.9994 0 + 25205 WT1 8905 TIP3 H1 HT 0.417000 1.0080 0 + 25206 WT1 8905 TIP3 H2 HT 0.417000 1.0080 0 + 25207 WT1 8906 TIP3 OH2 OT -0.834000 15.9994 0 + 25208 WT1 8906 TIP3 H1 HT 0.417000 1.0080 0 + 25209 WT1 8906 TIP3 H2 HT 0.417000 1.0080 0 + 25210 WT1 8907 TIP3 OH2 OT -0.834000 15.9994 0 + 25211 WT1 8907 TIP3 H1 HT 0.417000 1.0080 0 + 25212 WT1 8907 TIP3 H2 HT 0.417000 1.0080 0 + 25213 WT1 8908 TIP3 OH2 OT -0.834000 15.9994 0 + 25214 WT1 8908 TIP3 H1 HT 0.417000 1.0080 0 + 25215 WT1 8908 TIP3 H2 HT 0.417000 1.0080 0 + 25216 WT1 8909 TIP3 OH2 OT -0.834000 15.9994 0 + 25217 WT1 8909 TIP3 H1 HT 0.417000 1.0080 0 + 25218 WT1 8909 TIP3 H2 HT 0.417000 1.0080 0 + 25219 WT1 8910 TIP3 OH2 OT -0.834000 15.9994 0 + 25220 WT1 8910 TIP3 H1 HT 0.417000 1.0080 0 + 25221 WT1 8910 TIP3 H2 HT 0.417000 1.0080 0 + 25222 WT1 8911 TIP3 OH2 OT -0.834000 15.9994 0 + 25223 WT1 8911 TIP3 H1 HT 0.417000 1.0080 0 + 25224 WT1 8911 TIP3 H2 HT 0.417000 1.0080 0 + 25225 WT1 8912 TIP3 OH2 OT -0.834000 15.9994 0 + 25226 WT1 8912 TIP3 H1 HT 0.417000 1.0080 0 + 25227 WT1 8912 TIP3 H2 HT 0.417000 1.0080 0 + 25228 WT1 8913 TIP3 OH2 OT -0.834000 15.9994 0 + 25229 WT1 8913 TIP3 H1 HT 0.417000 1.0080 0 + 25230 WT1 8913 TIP3 H2 HT 0.417000 1.0080 0 + 25231 WT1 8915 TIP3 OH2 OT -0.834000 15.9994 0 + 25232 WT1 8915 TIP3 H1 HT 0.417000 1.0080 0 + 25233 WT1 8915 TIP3 H2 HT 0.417000 1.0080 0 + 25234 WT1 8917 TIP3 OH2 OT -0.834000 15.9994 0 + 25235 WT1 8917 TIP3 H1 HT 0.417000 1.0080 0 + 25236 WT1 8917 TIP3 H2 HT 0.417000 1.0080 0 + 25237 WT1 8918 TIP3 OH2 OT -0.834000 15.9994 0 + 25238 WT1 8918 TIP3 H1 HT 0.417000 1.0080 0 + 25239 WT1 8918 TIP3 H2 HT 0.417000 1.0080 0 + 25240 WT1 8919 TIP3 OH2 OT -0.834000 15.9994 0 + 25241 WT1 8919 TIP3 H1 HT 0.417000 1.0080 0 + 25242 WT1 8919 TIP3 H2 HT 0.417000 1.0080 0 + 25243 WT1 8920 TIP3 OH2 OT -0.834000 15.9994 0 + 25244 WT1 8920 TIP3 H1 HT 0.417000 1.0080 0 + 25245 WT1 8920 TIP3 H2 HT 0.417000 1.0080 0 + 25246 WT1 8921 TIP3 OH2 OT -0.834000 15.9994 0 + 25247 WT1 8921 TIP3 H1 HT 0.417000 1.0080 0 + 25248 WT1 8921 TIP3 H2 HT 0.417000 1.0080 0 + 25249 WT1 8922 TIP3 OH2 OT -0.834000 15.9994 0 + 25250 WT1 8922 TIP3 H1 HT 0.417000 1.0080 0 + 25251 WT1 8922 TIP3 H2 HT 0.417000 1.0080 0 + 25252 WT1 8923 TIP3 OH2 OT -0.834000 15.9994 0 + 25253 WT1 8923 TIP3 H1 HT 0.417000 1.0080 0 + 25254 WT1 8923 TIP3 H2 HT 0.417000 1.0080 0 + 25255 WT1 8924 TIP3 OH2 OT -0.834000 15.9994 0 + 25256 WT1 8924 TIP3 H1 HT 0.417000 1.0080 0 + 25257 WT1 8924 TIP3 H2 HT 0.417000 1.0080 0 + 25258 WT1 8926 TIP3 OH2 OT -0.834000 15.9994 0 + 25259 WT1 8926 TIP3 H1 HT 0.417000 1.0080 0 + 25260 WT1 8926 TIP3 H2 HT 0.417000 1.0080 0 + 25261 WT1 8927 TIP3 OH2 OT -0.834000 15.9994 0 + 25262 WT1 8927 TIP3 H1 HT 0.417000 1.0080 0 + 25263 WT1 8927 TIP3 H2 HT 0.417000 1.0080 0 + 25264 WT1 8928 TIP3 OH2 OT -0.834000 15.9994 0 + 25265 WT1 8928 TIP3 H1 HT 0.417000 1.0080 0 + 25266 WT1 8928 TIP3 H2 HT 0.417000 1.0080 0 + 25267 WT1 8929 TIP3 OH2 OT -0.834000 15.9994 0 + 25268 WT1 8929 TIP3 H1 HT 0.417000 1.0080 0 + 25269 WT1 8929 TIP3 H2 HT 0.417000 1.0080 0 + 25270 WT1 8930 TIP3 OH2 OT -0.834000 15.9994 0 + 25271 WT1 8930 TIP3 H1 HT 0.417000 1.0080 0 + 25272 WT1 8930 TIP3 H2 HT 0.417000 1.0080 0 + 25273 WT1 8931 TIP3 OH2 OT -0.834000 15.9994 0 + 25274 WT1 8931 TIP3 H1 HT 0.417000 1.0080 0 + 25275 WT1 8931 TIP3 H2 HT 0.417000 1.0080 0 + 25276 WT1 8932 TIP3 OH2 OT -0.834000 15.9994 0 + 25277 WT1 8932 TIP3 H1 HT 0.417000 1.0080 0 + 25278 WT1 8932 TIP3 H2 HT 0.417000 1.0080 0 + 25279 WT1 8933 TIP3 OH2 OT -0.834000 15.9994 0 + 25280 WT1 8933 TIP3 H1 HT 0.417000 1.0080 0 + 25281 WT1 8933 TIP3 H2 HT 0.417000 1.0080 0 + 25282 WT1 8934 TIP3 OH2 OT -0.834000 15.9994 0 + 25283 WT1 8934 TIP3 H1 HT 0.417000 1.0080 0 + 25284 WT1 8934 TIP3 H2 HT 0.417000 1.0080 0 + 25285 WT1 8935 TIP3 OH2 OT -0.834000 15.9994 0 + 25286 WT1 8935 TIP3 H1 HT 0.417000 1.0080 0 + 25287 WT1 8935 TIP3 H2 HT 0.417000 1.0080 0 + 25288 WT1 8936 TIP3 OH2 OT -0.834000 15.9994 0 + 25289 WT1 8936 TIP3 H1 HT 0.417000 1.0080 0 + 25290 WT1 8936 TIP3 H2 HT 0.417000 1.0080 0 + 25291 WT1 8937 TIP3 OH2 OT -0.834000 15.9994 0 + 25292 WT1 8937 TIP3 H1 HT 0.417000 1.0080 0 + 25293 WT1 8937 TIP3 H2 HT 0.417000 1.0080 0 + 25294 WT1 8938 TIP3 OH2 OT -0.834000 15.9994 0 + 25295 WT1 8938 TIP3 H1 HT 0.417000 1.0080 0 + 25296 WT1 8938 TIP3 H2 HT 0.417000 1.0080 0 + 25297 WT1 8939 TIP3 OH2 OT -0.834000 15.9994 0 + 25298 WT1 8939 TIP3 H1 HT 0.417000 1.0080 0 + 25299 WT1 8939 TIP3 H2 HT 0.417000 1.0080 0 + 25300 WT1 8940 TIP3 OH2 OT -0.834000 15.9994 0 + 25301 WT1 8940 TIP3 H1 HT 0.417000 1.0080 0 + 25302 WT1 8940 TIP3 H2 HT 0.417000 1.0080 0 + 25303 WT1 8941 TIP3 OH2 OT -0.834000 15.9994 0 + 25304 WT1 8941 TIP3 H1 HT 0.417000 1.0080 0 + 25305 WT1 8941 TIP3 H2 HT 0.417000 1.0080 0 + 25306 WT1 8942 TIP3 OH2 OT -0.834000 15.9994 0 + 25307 WT1 8942 TIP3 H1 HT 0.417000 1.0080 0 + 25308 WT1 8942 TIP3 H2 HT 0.417000 1.0080 0 + 25309 WT1 8943 TIP3 OH2 OT -0.834000 15.9994 0 + 25310 WT1 8943 TIP3 H1 HT 0.417000 1.0080 0 + 25311 WT1 8943 TIP3 H2 HT 0.417000 1.0080 0 + 25312 WT1 8944 TIP3 OH2 OT -0.834000 15.9994 0 + 25313 WT1 8944 TIP3 H1 HT 0.417000 1.0080 0 + 25314 WT1 8944 TIP3 H2 HT 0.417000 1.0080 0 + 25315 WT1 8945 TIP3 OH2 OT -0.834000 15.9994 0 + 25316 WT1 8945 TIP3 H1 HT 0.417000 1.0080 0 + 25317 WT1 8945 TIP3 H2 HT 0.417000 1.0080 0 + 25318 WT1 8946 TIP3 OH2 OT -0.834000 15.9994 0 + 25319 WT1 8946 TIP3 H1 HT 0.417000 1.0080 0 + 25320 WT1 8946 TIP3 H2 HT 0.417000 1.0080 0 + 25321 WT1 8947 TIP3 OH2 OT -0.834000 15.9994 0 + 25322 WT1 8947 TIP3 H1 HT 0.417000 1.0080 0 + 25323 WT1 8947 TIP3 H2 HT 0.417000 1.0080 0 + 25324 WT1 8948 TIP3 OH2 OT -0.834000 15.9994 0 + 25325 WT1 8948 TIP3 H1 HT 0.417000 1.0080 0 + 25326 WT1 8948 TIP3 H2 HT 0.417000 1.0080 0 + 25327 WT1 8949 TIP3 OH2 OT -0.834000 15.9994 0 + 25328 WT1 8949 TIP3 H1 HT 0.417000 1.0080 0 + 25329 WT1 8949 TIP3 H2 HT 0.417000 1.0080 0 + 25330 WT1 8950 TIP3 OH2 OT -0.834000 15.9994 0 + 25331 WT1 8950 TIP3 H1 HT 0.417000 1.0080 0 + 25332 WT1 8950 TIP3 H2 HT 0.417000 1.0080 0 + 25333 WT1 8951 TIP3 OH2 OT -0.834000 15.9994 0 + 25334 WT1 8951 TIP3 H1 HT 0.417000 1.0080 0 + 25335 WT1 8951 TIP3 H2 HT 0.417000 1.0080 0 + 25336 WT1 8952 TIP3 OH2 OT -0.834000 15.9994 0 + 25337 WT1 8952 TIP3 H1 HT 0.417000 1.0080 0 + 25338 WT1 8952 TIP3 H2 HT 0.417000 1.0080 0 + 25339 WT1 8953 TIP3 OH2 OT -0.834000 15.9994 0 + 25340 WT1 8953 TIP3 H1 HT 0.417000 1.0080 0 + 25341 WT1 8953 TIP3 H2 HT 0.417000 1.0080 0 + 25342 WT1 8954 TIP3 OH2 OT -0.834000 15.9994 0 + 25343 WT1 8954 TIP3 H1 HT 0.417000 1.0080 0 + 25344 WT1 8954 TIP3 H2 HT 0.417000 1.0080 0 + 25345 WT1 8955 TIP3 OH2 OT -0.834000 15.9994 0 + 25346 WT1 8955 TIP3 H1 HT 0.417000 1.0080 0 + 25347 WT1 8955 TIP3 H2 HT 0.417000 1.0080 0 + 25348 WT1 8956 TIP3 OH2 OT -0.834000 15.9994 0 + 25349 WT1 8956 TIP3 H1 HT 0.417000 1.0080 0 + 25350 WT1 8956 TIP3 H2 HT 0.417000 1.0080 0 + 25351 WT1 8957 TIP3 OH2 OT -0.834000 15.9994 0 + 25352 WT1 8957 TIP3 H1 HT 0.417000 1.0080 0 + 25353 WT1 8957 TIP3 H2 HT 0.417000 1.0080 0 + 25354 WT1 8958 TIP3 OH2 OT -0.834000 15.9994 0 + 25355 WT1 8958 TIP3 H1 HT 0.417000 1.0080 0 + 25356 WT1 8958 TIP3 H2 HT 0.417000 1.0080 0 + 25357 WT1 8959 TIP3 OH2 OT -0.834000 15.9994 0 + 25358 WT1 8959 TIP3 H1 HT 0.417000 1.0080 0 + 25359 WT1 8959 TIP3 H2 HT 0.417000 1.0080 0 + 25360 WT1 8960 TIP3 OH2 OT -0.834000 15.9994 0 + 25361 WT1 8960 TIP3 H1 HT 0.417000 1.0080 0 + 25362 WT1 8960 TIP3 H2 HT 0.417000 1.0080 0 + 25363 WT1 8961 TIP3 OH2 OT -0.834000 15.9994 0 + 25364 WT1 8961 TIP3 H1 HT 0.417000 1.0080 0 + 25365 WT1 8961 TIP3 H2 HT 0.417000 1.0080 0 + 25366 WT1 8962 TIP3 OH2 OT -0.834000 15.9994 0 + 25367 WT1 8962 TIP3 H1 HT 0.417000 1.0080 0 + 25368 WT1 8962 TIP3 H2 HT 0.417000 1.0080 0 + 25369 WT1 8963 TIP3 OH2 OT -0.834000 15.9994 0 + 25370 WT1 8963 TIP3 H1 HT 0.417000 1.0080 0 + 25371 WT1 8963 TIP3 H2 HT 0.417000 1.0080 0 + 25372 WT1 8964 TIP3 OH2 OT -0.834000 15.9994 0 + 25373 WT1 8964 TIP3 H1 HT 0.417000 1.0080 0 + 25374 WT1 8964 TIP3 H2 HT 0.417000 1.0080 0 + 25375 WT1 8965 TIP3 OH2 OT -0.834000 15.9994 0 + 25376 WT1 8965 TIP3 H1 HT 0.417000 1.0080 0 + 25377 WT1 8965 TIP3 H2 HT 0.417000 1.0080 0 + 25378 WT1 8966 TIP3 OH2 OT -0.834000 15.9994 0 + 25379 WT1 8966 TIP3 H1 HT 0.417000 1.0080 0 + 25380 WT1 8966 TIP3 H2 HT 0.417000 1.0080 0 + 25381 WT1 8967 TIP3 OH2 OT -0.834000 15.9994 0 + 25382 WT1 8967 TIP3 H1 HT 0.417000 1.0080 0 + 25383 WT1 8967 TIP3 H2 HT 0.417000 1.0080 0 + 25384 WT1 8968 TIP3 OH2 OT -0.834000 15.9994 0 + 25385 WT1 8968 TIP3 H1 HT 0.417000 1.0080 0 + 25386 WT1 8968 TIP3 H2 HT 0.417000 1.0080 0 + 25387 WT1 8969 TIP3 OH2 OT -0.834000 15.9994 0 + 25388 WT1 8969 TIP3 H1 HT 0.417000 1.0080 0 + 25389 WT1 8969 TIP3 H2 HT 0.417000 1.0080 0 + 25390 WT1 8970 TIP3 OH2 OT -0.834000 15.9994 0 + 25391 WT1 8970 TIP3 H1 HT 0.417000 1.0080 0 + 25392 WT1 8970 TIP3 H2 HT 0.417000 1.0080 0 + 25393 WT1 8971 TIP3 OH2 OT -0.834000 15.9994 0 + 25394 WT1 8971 TIP3 H1 HT 0.417000 1.0080 0 + 25395 WT1 8971 TIP3 H2 HT 0.417000 1.0080 0 + 25396 WT1 8972 TIP3 OH2 OT -0.834000 15.9994 0 + 25397 WT1 8972 TIP3 H1 HT 0.417000 1.0080 0 + 25398 WT1 8972 TIP3 H2 HT 0.417000 1.0080 0 + 25399 WT1 8973 TIP3 OH2 OT -0.834000 15.9994 0 + 25400 WT1 8973 TIP3 H1 HT 0.417000 1.0080 0 + 25401 WT1 8973 TIP3 H2 HT 0.417000 1.0080 0 + 25402 WT1 8974 TIP3 OH2 OT -0.834000 15.9994 0 + 25403 WT1 8974 TIP3 H1 HT 0.417000 1.0080 0 + 25404 WT1 8974 TIP3 H2 HT 0.417000 1.0080 0 + 25405 WT1 8975 TIP3 OH2 OT -0.834000 15.9994 0 + 25406 WT1 8975 TIP3 H1 HT 0.417000 1.0080 0 + 25407 WT1 8975 TIP3 H2 HT 0.417000 1.0080 0 + 25408 WT1 8976 TIP3 OH2 OT -0.834000 15.9994 0 + 25409 WT1 8976 TIP3 H1 HT 0.417000 1.0080 0 + 25410 WT1 8976 TIP3 H2 HT 0.417000 1.0080 0 + 25411 WT1 8977 TIP3 OH2 OT -0.834000 15.9994 0 + 25412 WT1 8977 TIP3 H1 HT 0.417000 1.0080 0 + 25413 WT1 8977 TIP3 H2 HT 0.417000 1.0080 0 + 25414 WT1 8978 TIP3 OH2 OT -0.834000 15.9994 0 + 25415 WT1 8978 TIP3 H1 HT 0.417000 1.0080 0 + 25416 WT1 8978 TIP3 H2 HT 0.417000 1.0080 0 + 25417 WT1 8979 TIP3 OH2 OT -0.834000 15.9994 0 + 25418 WT1 8979 TIP3 H1 HT 0.417000 1.0080 0 + 25419 WT1 8979 TIP3 H2 HT 0.417000 1.0080 0 + 25420 WT1 8980 TIP3 OH2 OT -0.834000 15.9994 0 + 25421 WT1 8980 TIP3 H1 HT 0.417000 1.0080 0 + 25422 WT1 8980 TIP3 H2 HT 0.417000 1.0080 0 + 25423 WT1 8981 TIP3 OH2 OT -0.834000 15.9994 0 + 25424 WT1 8981 TIP3 H1 HT 0.417000 1.0080 0 + 25425 WT1 8981 TIP3 H2 HT 0.417000 1.0080 0 + 25426 WT1 8982 TIP3 OH2 OT -0.834000 15.9994 0 + 25427 WT1 8982 TIP3 H1 HT 0.417000 1.0080 0 + 25428 WT1 8982 TIP3 H2 HT 0.417000 1.0080 0 + 25429 WT1 8983 TIP3 OH2 OT -0.834000 15.9994 0 + 25430 WT1 8983 TIP3 H1 HT 0.417000 1.0080 0 + 25431 WT1 8983 TIP3 H2 HT 0.417000 1.0080 0 + 25432 WT1 8984 TIP3 OH2 OT -0.834000 15.9994 0 + 25433 WT1 8984 TIP3 H1 HT 0.417000 1.0080 0 + 25434 WT1 8984 TIP3 H2 HT 0.417000 1.0080 0 + 25435 WT1 8985 TIP3 OH2 OT -0.834000 15.9994 0 + 25436 WT1 8985 TIP3 H1 HT 0.417000 1.0080 0 + 25437 WT1 8985 TIP3 H2 HT 0.417000 1.0080 0 + 25438 WT1 8986 TIP3 OH2 OT -0.834000 15.9994 0 + 25439 WT1 8986 TIP3 H1 HT 0.417000 1.0080 0 + 25440 WT1 8986 TIP3 H2 HT 0.417000 1.0080 0 + 25441 WT1 8987 TIP3 OH2 OT -0.834000 15.9994 0 + 25442 WT1 8987 TIP3 H1 HT 0.417000 1.0080 0 + 25443 WT1 8987 TIP3 H2 HT 0.417000 1.0080 0 + 25444 WT1 8988 TIP3 OH2 OT -0.834000 15.9994 0 + 25445 WT1 8988 TIP3 H1 HT 0.417000 1.0080 0 + 25446 WT1 8988 TIP3 H2 HT 0.417000 1.0080 0 + 25447 WT1 8989 TIP3 OH2 OT -0.834000 15.9994 0 + 25448 WT1 8989 TIP3 H1 HT 0.417000 1.0080 0 + 25449 WT1 8989 TIP3 H2 HT 0.417000 1.0080 0 + 25450 WT1 8990 TIP3 OH2 OT -0.834000 15.9994 0 + 25451 WT1 8990 TIP3 H1 HT 0.417000 1.0080 0 + 25452 WT1 8990 TIP3 H2 HT 0.417000 1.0080 0 + 25453 WT1 8991 TIP3 OH2 OT -0.834000 15.9994 0 + 25454 WT1 8991 TIP3 H1 HT 0.417000 1.0080 0 + 25455 WT1 8991 TIP3 H2 HT 0.417000 1.0080 0 + 25456 WT1 8992 TIP3 OH2 OT -0.834000 15.9994 0 + 25457 WT1 8992 TIP3 H1 HT 0.417000 1.0080 0 + 25458 WT1 8992 TIP3 H2 HT 0.417000 1.0080 0 + 25459 WT1 8993 TIP3 OH2 OT -0.834000 15.9994 0 + 25460 WT1 8993 TIP3 H1 HT 0.417000 1.0080 0 + 25461 WT1 8993 TIP3 H2 HT 0.417000 1.0080 0 + 25462 WT1 8994 TIP3 OH2 OT -0.834000 15.9994 0 + 25463 WT1 8994 TIP3 H1 HT 0.417000 1.0080 0 + 25464 WT1 8994 TIP3 H2 HT 0.417000 1.0080 0 + 25465 WT1 8995 TIP3 OH2 OT -0.834000 15.9994 0 + 25466 WT1 8995 TIP3 H1 HT 0.417000 1.0080 0 + 25467 WT1 8995 TIP3 H2 HT 0.417000 1.0080 0 + 25468 WT1 8997 TIP3 OH2 OT -0.834000 15.9994 0 + 25469 WT1 8997 TIP3 H1 HT 0.417000 1.0080 0 + 25470 WT1 8997 TIP3 H2 HT 0.417000 1.0080 0 + 25471 WT1 8998 TIP3 OH2 OT -0.834000 15.9994 0 + 25472 WT1 8998 TIP3 H1 HT 0.417000 1.0080 0 + 25473 WT1 8998 TIP3 H2 HT 0.417000 1.0080 0 + 25474 WT1 8999 TIP3 OH2 OT -0.834000 15.9994 0 + 25475 WT1 8999 TIP3 H1 HT 0.417000 1.0080 0 + 25476 WT1 8999 TIP3 H2 HT 0.417000 1.0080 0 + 25477 WT1 9000 TIP3 OH2 OT -0.834000 15.9994 0 + 25478 WT1 9000 TIP3 H1 HT 0.417000 1.0080 0 + 25479 WT1 9000 TIP3 H2 HT 0.417000 1.0080 0 + 25480 WT1 9001 TIP3 OH2 OT -0.834000 15.9994 0 + 25481 WT1 9001 TIP3 H1 HT 0.417000 1.0080 0 + 25482 WT1 9001 TIP3 H2 HT 0.417000 1.0080 0 + 25483 WT1 9002 TIP3 OH2 OT -0.834000 15.9994 0 + 25484 WT1 9002 TIP3 H1 HT 0.417000 1.0080 0 + 25485 WT1 9002 TIP3 H2 HT 0.417000 1.0080 0 + 25486 WT1 9003 TIP3 OH2 OT -0.834000 15.9994 0 + 25487 WT1 9003 TIP3 H1 HT 0.417000 1.0080 0 + 25488 WT1 9003 TIP3 H2 HT 0.417000 1.0080 0 + 25489 WT1 9004 TIP3 OH2 OT -0.834000 15.9994 0 + 25490 WT1 9004 TIP3 H1 HT 0.417000 1.0080 0 + 25491 WT1 9004 TIP3 H2 HT 0.417000 1.0080 0 + 25492 WT1 9005 TIP3 OH2 OT -0.834000 15.9994 0 + 25493 WT1 9005 TIP3 H1 HT 0.417000 1.0080 0 + 25494 WT1 9005 TIP3 H2 HT 0.417000 1.0080 0 + 25495 WT1 9006 TIP3 OH2 OT -0.834000 15.9994 0 + 25496 WT1 9006 TIP3 H1 HT 0.417000 1.0080 0 + 25497 WT1 9006 TIP3 H2 HT 0.417000 1.0080 0 + 25498 WT1 9010 TIP3 OH2 OT -0.834000 15.9994 0 + 25499 WT1 9010 TIP3 H1 HT 0.417000 1.0080 0 + 25500 WT1 9010 TIP3 H2 HT 0.417000 1.0080 0 + 25501 WT1 9012 TIP3 OH2 OT -0.834000 15.9994 0 + 25502 WT1 9012 TIP3 H1 HT 0.417000 1.0080 0 + 25503 WT1 9012 TIP3 H2 HT 0.417000 1.0080 0 + 25504 WT1 9013 TIP3 OH2 OT -0.834000 15.9994 0 + 25505 WT1 9013 TIP3 H1 HT 0.417000 1.0080 0 + 25506 WT1 9013 TIP3 H2 HT 0.417000 1.0080 0 + 25507 WT1 9014 TIP3 OH2 OT -0.834000 15.9994 0 + 25508 WT1 9014 TIP3 H1 HT 0.417000 1.0080 0 + 25509 WT1 9014 TIP3 H2 HT 0.417000 1.0080 0 + 25510 WT1 9015 TIP3 OH2 OT -0.834000 15.9994 0 + 25511 WT1 9015 TIP3 H1 HT 0.417000 1.0080 0 + 25512 WT1 9015 TIP3 H2 HT 0.417000 1.0080 0 + 25513 WT1 9016 TIP3 OH2 OT -0.834000 15.9994 0 + 25514 WT1 9016 TIP3 H1 HT 0.417000 1.0080 0 + 25515 WT1 9016 TIP3 H2 HT 0.417000 1.0080 0 + 25516 WT1 9017 TIP3 OH2 OT -0.834000 15.9994 0 + 25517 WT1 9017 TIP3 H1 HT 0.417000 1.0080 0 + 25518 WT1 9017 TIP3 H2 HT 0.417000 1.0080 0 + 25519 WT1 9018 TIP3 OH2 OT -0.834000 15.9994 0 + 25520 WT1 9018 TIP3 H1 HT 0.417000 1.0080 0 + 25521 WT1 9018 TIP3 H2 HT 0.417000 1.0080 0 + 25522 WT1 9019 TIP3 OH2 OT -0.834000 15.9994 0 + 25523 WT1 9019 TIP3 H1 HT 0.417000 1.0080 0 + 25524 WT1 9019 TIP3 H2 HT 0.417000 1.0080 0 + 25525 WT1 9020 TIP3 OH2 OT -0.834000 15.9994 0 + 25526 WT1 9020 TIP3 H1 HT 0.417000 1.0080 0 + 25527 WT1 9020 TIP3 H2 HT 0.417000 1.0080 0 + 25528 WT1 9022 TIP3 OH2 OT -0.834000 15.9994 0 + 25529 WT1 9022 TIP3 H1 HT 0.417000 1.0080 0 + 25530 WT1 9022 TIP3 H2 HT 0.417000 1.0080 0 + 25531 WT1 9023 TIP3 OH2 OT -0.834000 15.9994 0 + 25532 WT1 9023 TIP3 H1 HT 0.417000 1.0080 0 + 25533 WT1 9023 TIP3 H2 HT 0.417000 1.0080 0 + 25534 WT1 9024 TIP3 OH2 OT -0.834000 15.9994 0 + 25535 WT1 9024 TIP3 H1 HT 0.417000 1.0080 0 + 25536 WT1 9024 TIP3 H2 HT 0.417000 1.0080 0 + 25537 WT1 9025 TIP3 OH2 OT -0.834000 15.9994 0 + 25538 WT1 9025 TIP3 H1 HT 0.417000 1.0080 0 + 25539 WT1 9025 TIP3 H2 HT 0.417000 1.0080 0 + 25540 WT1 9026 TIP3 OH2 OT -0.834000 15.9994 0 + 25541 WT1 9026 TIP3 H1 HT 0.417000 1.0080 0 + 25542 WT1 9026 TIP3 H2 HT 0.417000 1.0080 0 + 25543 WT1 9027 TIP3 OH2 OT -0.834000 15.9994 0 + 25544 WT1 9027 TIP3 H1 HT 0.417000 1.0080 0 + 25545 WT1 9027 TIP3 H2 HT 0.417000 1.0080 0 + 25546 WT1 9028 TIP3 OH2 OT -0.834000 15.9994 0 + 25547 WT1 9028 TIP3 H1 HT 0.417000 1.0080 0 + 25548 WT1 9028 TIP3 H2 HT 0.417000 1.0080 0 + 25549 WT1 9029 TIP3 OH2 OT -0.834000 15.9994 0 + 25550 WT1 9029 TIP3 H1 HT 0.417000 1.0080 0 + 25551 WT1 9029 TIP3 H2 HT 0.417000 1.0080 0 + 25552 WT1 9030 TIP3 OH2 OT -0.834000 15.9994 0 + 25553 WT1 9030 TIP3 H1 HT 0.417000 1.0080 0 + 25554 WT1 9030 TIP3 H2 HT 0.417000 1.0080 0 + 25555 WT1 9032 TIP3 OH2 OT -0.834000 15.9994 0 + 25556 WT1 9032 TIP3 H1 HT 0.417000 1.0080 0 + 25557 WT1 9032 TIP3 H2 HT 0.417000 1.0080 0 + 25558 WT1 9033 TIP3 OH2 OT -0.834000 15.9994 0 + 25559 WT1 9033 TIP3 H1 HT 0.417000 1.0080 0 + 25560 WT1 9033 TIP3 H2 HT 0.417000 1.0080 0 + 25561 WT1 9034 TIP3 OH2 OT -0.834000 15.9994 0 + 25562 WT1 9034 TIP3 H1 HT 0.417000 1.0080 0 + 25563 WT1 9034 TIP3 H2 HT 0.417000 1.0080 0 + 25564 WT1 9035 TIP3 OH2 OT -0.834000 15.9994 0 + 25565 WT1 9035 TIP3 H1 HT 0.417000 1.0080 0 + 25566 WT1 9035 TIP3 H2 HT 0.417000 1.0080 0 + 25567 WT1 9036 TIP3 OH2 OT -0.834000 15.9994 0 + 25568 WT1 9036 TIP3 H1 HT 0.417000 1.0080 0 + 25569 WT1 9036 TIP3 H2 HT 0.417000 1.0080 0 + 25570 WT1 9037 TIP3 OH2 OT -0.834000 15.9994 0 + 25571 WT1 9037 TIP3 H1 HT 0.417000 1.0080 0 + 25572 WT1 9037 TIP3 H2 HT 0.417000 1.0080 0 + 25573 WT1 9038 TIP3 OH2 OT -0.834000 15.9994 0 + 25574 WT1 9038 TIP3 H1 HT 0.417000 1.0080 0 + 25575 WT1 9038 TIP3 H2 HT 0.417000 1.0080 0 + 25576 WT1 9039 TIP3 OH2 OT -0.834000 15.9994 0 + 25577 WT1 9039 TIP3 H1 HT 0.417000 1.0080 0 + 25578 WT1 9039 TIP3 H2 HT 0.417000 1.0080 0 + 25579 WT1 9040 TIP3 OH2 OT -0.834000 15.9994 0 + 25580 WT1 9040 TIP3 H1 HT 0.417000 1.0080 0 + 25581 WT1 9040 TIP3 H2 HT 0.417000 1.0080 0 + 25582 WT1 9041 TIP3 OH2 OT -0.834000 15.9994 0 + 25583 WT1 9041 TIP3 H1 HT 0.417000 1.0080 0 + 25584 WT1 9041 TIP3 H2 HT 0.417000 1.0080 0 + 25585 WT1 9042 TIP3 OH2 OT -0.834000 15.9994 0 + 25586 WT1 9042 TIP3 H1 HT 0.417000 1.0080 0 + 25587 WT1 9042 TIP3 H2 HT 0.417000 1.0080 0 + 25588 WT1 9043 TIP3 OH2 OT -0.834000 15.9994 0 + 25589 WT1 9043 TIP3 H1 HT 0.417000 1.0080 0 + 25590 WT1 9043 TIP3 H2 HT 0.417000 1.0080 0 + 25591 WT1 9044 TIP3 OH2 OT -0.834000 15.9994 0 + 25592 WT1 9044 TIP3 H1 HT 0.417000 1.0080 0 + 25593 WT1 9044 TIP3 H2 HT 0.417000 1.0080 0 + 25594 WT1 9045 TIP3 OH2 OT -0.834000 15.9994 0 + 25595 WT1 9045 TIP3 H1 HT 0.417000 1.0080 0 + 25596 WT1 9045 TIP3 H2 HT 0.417000 1.0080 0 + 25597 WT1 9046 TIP3 OH2 OT -0.834000 15.9994 0 + 25598 WT1 9046 TIP3 H1 HT 0.417000 1.0080 0 + 25599 WT1 9046 TIP3 H2 HT 0.417000 1.0080 0 + 25600 WT1 9047 TIP3 OH2 OT -0.834000 15.9994 0 + 25601 WT1 9047 TIP3 H1 HT 0.417000 1.0080 0 + 25602 WT1 9047 TIP3 H2 HT 0.417000 1.0080 0 + 25603 WT1 9048 TIP3 OH2 OT -0.834000 15.9994 0 + 25604 WT1 9048 TIP3 H1 HT 0.417000 1.0080 0 + 25605 WT1 9048 TIP3 H2 HT 0.417000 1.0080 0 + 25606 WT1 9049 TIP3 OH2 OT -0.834000 15.9994 0 + 25607 WT1 9049 TIP3 H1 HT 0.417000 1.0080 0 + 25608 WT1 9049 TIP3 H2 HT 0.417000 1.0080 0 + 25609 WT1 9050 TIP3 OH2 OT -0.834000 15.9994 0 + 25610 WT1 9050 TIP3 H1 HT 0.417000 1.0080 0 + 25611 WT1 9050 TIP3 H2 HT 0.417000 1.0080 0 + 25612 WT1 9051 TIP3 OH2 OT -0.834000 15.9994 0 + 25613 WT1 9051 TIP3 H1 HT 0.417000 1.0080 0 + 25614 WT1 9051 TIP3 H2 HT 0.417000 1.0080 0 + 25615 WT1 9052 TIP3 OH2 OT -0.834000 15.9994 0 + 25616 WT1 9052 TIP3 H1 HT 0.417000 1.0080 0 + 25617 WT1 9052 TIP3 H2 HT 0.417000 1.0080 0 + 25618 WT1 9053 TIP3 OH2 OT -0.834000 15.9994 0 + 25619 WT1 9053 TIP3 H1 HT 0.417000 1.0080 0 + 25620 WT1 9053 TIP3 H2 HT 0.417000 1.0080 0 + 25621 WT1 9054 TIP3 OH2 OT -0.834000 15.9994 0 + 25622 WT1 9054 TIP3 H1 HT 0.417000 1.0080 0 + 25623 WT1 9054 TIP3 H2 HT 0.417000 1.0080 0 + 25624 WT1 9055 TIP3 OH2 OT -0.834000 15.9994 0 + 25625 WT1 9055 TIP3 H1 HT 0.417000 1.0080 0 + 25626 WT1 9055 TIP3 H2 HT 0.417000 1.0080 0 + 25627 WT1 9056 TIP3 OH2 OT -0.834000 15.9994 0 + 25628 WT1 9056 TIP3 H1 HT 0.417000 1.0080 0 + 25629 WT1 9056 TIP3 H2 HT 0.417000 1.0080 0 + 25630 WT1 9057 TIP3 OH2 OT -0.834000 15.9994 0 + 25631 WT1 9057 TIP3 H1 HT 0.417000 1.0080 0 + 25632 WT1 9057 TIP3 H2 HT 0.417000 1.0080 0 + 25633 WT1 9058 TIP3 OH2 OT -0.834000 15.9994 0 + 25634 WT1 9058 TIP3 H1 HT 0.417000 1.0080 0 + 25635 WT1 9058 TIP3 H2 HT 0.417000 1.0080 0 + 25636 WT1 9059 TIP3 OH2 OT -0.834000 15.9994 0 + 25637 WT1 9059 TIP3 H1 HT 0.417000 1.0080 0 + 25638 WT1 9059 TIP3 H2 HT 0.417000 1.0080 0 + 25639 WT1 9060 TIP3 OH2 OT -0.834000 15.9994 0 + 25640 WT1 9060 TIP3 H1 HT 0.417000 1.0080 0 + 25641 WT1 9060 TIP3 H2 HT 0.417000 1.0080 0 + 25642 WT1 9061 TIP3 OH2 OT -0.834000 15.9994 0 + 25643 WT1 9061 TIP3 H1 HT 0.417000 1.0080 0 + 25644 WT1 9061 TIP3 H2 HT 0.417000 1.0080 0 + 25645 WT1 9062 TIP3 OH2 OT -0.834000 15.9994 0 + 25646 WT1 9062 TIP3 H1 HT 0.417000 1.0080 0 + 25647 WT1 9062 TIP3 H2 HT 0.417000 1.0080 0 + 25648 WT1 9063 TIP3 OH2 OT -0.834000 15.9994 0 + 25649 WT1 9063 TIP3 H1 HT 0.417000 1.0080 0 + 25650 WT1 9063 TIP3 H2 HT 0.417000 1.0080 0 + 25651 WT1 9066 TIP3 OH2 OT -0.834000 15.9994 0 + 25652 WT1 9066 TIP3 H1 HT 0.417000 1.0080 0 + 25653 WT1 9066 TIP3 H2 HT 0.417000 1.0080 0 + 25654 WT1 9067 TIP3 OH2 OT -0.834000 15.9994 0 + 25655 WT1 9067 TIP3 H1 HT 0.417000 1.0080 0 + 25656 WT1 9067 TIP3 H2 HT 0.417000 1.0080 0 + 25657 WT1 9069 TIP3 OH2 OT -0.834000 15.9994 0 + 25658 WT1 9069 TIP3 H1 HT 0.417000 1.0080 0 + 25659 WT1 9069 TIP3 H2 HT 0.417000 1.0080 0 + 25660 WT1 9070 TIP3 OH2 OT -0.834000 15.9994 0 + 25661 WT1 9070 TIP3 H1 HT 0.417000 1.0080 0 + 25662 WT1 9070 TIP3 H2 HT 0.417000 1.0080 0 + 25663 WT1 9071 TIP3 OH2 OT -0.834000 15.9994 0 + 25664 WT1 9071 TIP3 H1 HT 0.417000 1.0080 0 + 25665 WT1 9071 TIP3 H2 HT 0.417000 1.0080 0 + 25666 WT1 9072 TIP3 OH2 OT -0.834000 15.9994 0 + 25667 WT1 9072 TIP3 H1 HT 0.417000 1.0080 0 + 25668 WT1 9072 TIP3 H2 HT 0.417000 1.0080 0 + 25669 WT1 9073 TIP3 OH2 OT -0.834000 15.9994 0 + 25670 WT1 9073 TIP3 H1 HT 0.417000 1.0080 0 + 25671 WT1 9073 TIP3 H2 HT 0.417000 1.0080 0 + 25672 WT1 9074 TIP3 OH2 OT -0.834000 15.9994 0 + 25673 WT1 9074 TIP3 H1 HT 0.417000 1.0080 0 + 25674 WT1 9074 TIP3 H2 HT 0.417000 1.0080 0 + 25675 WT1 9075 TIP3 OH2 OT -0.834000 15.9994 0 + 25676 WT1 9075 TIP3 H1 HT 0.417000 1.0080 0 + 25677 WT1 9075 TIP3 H2 HT 0.417000 1.0080 0 + 25678 WT1 9076 TIP3 OH2 OT -0.834000 15.9994 0 + 25679 WT1 9076 TIP3 H1 HT 0.417000 1.0080 0 + 25680 WT1 9076 TIP3 H2 HT 0.417000 1.0080 0 + 25681 WT1 9078 TIP3 OH2 OT -0.834000 15.9994 0 + 25682 WT1 9078 TIP3 H1 HT 0.417000 1.0080 0 + 25683 WT1 9078 TIP3 H2 HT 0.417000 1.0080 0 + 25684 WT1 9079 TIP3 OH2 OT -0.834000 15.9994 0 + 25685 WT1 9079 TIP3 H1 HT 0.417000 1.0080 0 + 25686 WT1 9079 TIP3 H2 HT 0.417000 1.0080 0 + 25687 WT1 9080 TIP3 OH2 OT -0.834000 15.9994 0 + 25688 WT1 9080 TIP3 H1 HT 0.417000 1.0080 0 + 25689 WT1 9080 TIP3 H2 HT 0.417000 1.0080 0 + 25690 WT1 9081 TIP3 OH2 OT -0.834000 15.9994 0 + 25691 WT1 9081 TIP3 H1 HT 0.417000 1.0080 0 + 25692 WT1 9081 TIP3 H2 HT 0.417000 1.0080 0 + 25693 WT1 9082 TIP3 OH2 OT -0.834000 15.9994 0 + 25694 WT1 9082 TIP3 H1 HT 0.417000 1.0080 0 + 25695 WT1 9082 TIP3 H2 HT 0.417000 1.0080 0 + 25696 WT1 9083 TIP3 OH2 OT -0.834000 15.9994 0 + 25697 WT1 9083 TIP3 H1 HT 0.417000 1.0080 0 + 25698 WT1 9083 TIP3 H2 HT 0.417000 1.0080 0 + 25699 WT1 9084 TIP3 OH2 OT -0.834000 15.9994 0 + 25700 WT1 9084 TIP3 H1 HT 0.417000 1.0080 0 + 25701 WT1 9084 TIP3 H2 HT 0.417000 1.0080 0 + 25702 WT1 9085 TIP3 OH2 OT -0.834000 15.9994 0 + 25703 WT1 9085 TIP3 H1 HT 0.417000 1.0080 0 + 25704 WT1 9085 TIP3 H2 HT 0.417000 1.0080 0 + 25705 WT1 9086 TIP3 OH2 OT -0.834000 15.9994 0 + 25706 WT1 9086 TIP3 H1 HT 0.417000 1.0080 0 + 25707 WT1 9086 TIP3 H2 HT 0.417000 1.0080 0 + 25708 WT1 9087 TIP3 OH2 OT -0.834000 15.9994 0 + 25709 WT1 9087 TIP3 H1 HT 0.417000 1.0080 0 + 25710 WT1 9087 TIP3 H2 HT 0.417000 1.0080 0 + 25711 WT1 9088 TIP3 OH2 OT -0.834000 15.9994 0 + 25712 WT1 9088 TIP3 H1 HT 0.417000 1.0080 0 + 25713 WT1 9088 TIP3 H2 HT 0.417000 1.0080 0 + 25714 WT1 9089 TIP3 OH2 OT -0.834000 15.9994 0 + 25715 WT1 9089 TIP3 H1 HT 0.417000 1.0080 0 + 25716 WT1 9089 TIP3 H2 HT 0.417000 1.0080 0 + 25717 WT1 9090 TIP3 OH2 OT -0.834000 15.9994 0 + 25718 WT1 9090 TIP3 H1 HT 0.417000 1.0080 0 + 25719 WT1 9090 TIP3 H2 HT 0.417000 1.0080 0 + 25720 WT1 9091 TIP3 OH2 OT -0.834000 15.9994 0 + 25721 WT1 9091 TIP3 H1 HT 0.417000 1.0080 0 + 25722 WT1 9091 TIP3 H2 HT 0.417000 1.0080 0 + 25723 WT1 9092 TIP3 OH2 OT -0.834000 15.9994 0 + 25724 WT1 9092 TIP3 H1 HT 0.417000 1.0080 0 + 25725 WT1 9092 TIP3 H2 HT 0.417000 1.0080 0 + 25726 WT1 9093 TIP3 OH2 OT -0.834000 15.9994 0 + 25727 WT1 9093 TIP3 H1 HT 0.417000 1.0080 0 + 25728 WT1 9093 TIP3 H2 HT 0.417000 1.0080 0 + 25729 WT1 9094 TIP3 OH2 OT -0.834000 15.9994 0 + 25730 WT1 9094 TIP3 H1 HT 0.417000 1.0080 0 + 25731 WT1 9094 TIP3 H2 HT 0.417000 1.0080 0 + 25732 WT1 9095 TIP3 OH2 OT -0.834000 15.9994 0 + 25733 WT1 9095 TIP3 H1 HT 0.417000 1.0080 0 + 25734 WT1 9095 TIP3 H2 HT 0.417000 1.0080 0 + 25735 WT1 9096 TIP3 OH2 OT -0.834000 15.9994 0 + 25736 WT1 9096 TIP3 H1 HT 0.417000 1.0080 0 + 25737 WT1 9096 TIP3 H2 HT 0.417000 1.0080 0 + 25738 WT1 9097 TIP3 OH2 OT -0.834000 15.9994 0 + 25739 WT1 9097 TIP3 H1 HT 0.417000 1.0080 0 + 25740 WT1 9097 TIP3 H2 HT 0.417000 1.0080 0 + 25741 WT1 9098 TIP3 OH2 OT -0.834000 15.9994 0 + 25742 WT1 9098 TIP3 H1 HT 0.417000 1.0080 0 + 25743 WT1 9098 TIP3 H2 HT 0.417000 1.0080 0 + 25744 WT1 9099 TIP3 OH2 OT -0.834000 15.9994 0 + 25745 WT1 9099 TIP3 H1 HT 0.417000 1.0080 0 + 25746 WT1 9099 TIP3 H2 HT 0.417000 1.0080 0 + 25747 WT1 9100 TIP3 OH2 OT -0.834000 15.9994 0 + 25748 WT1 9100 TIP3 H1 HT 0.417000 1.0080 0 + 25749 WT1 9100 TIP3 H2 HT 0.417000 1.0080 0 + 25750 WT1 9101 TIP3 OH2 OT -0.834000 15.9994 0 + 25751 WT1 9101 TIP3 H1 HT 0.417000 1.0080 0 + 25752 WT1 9101 TIP3 H2 HT 0.417000 1.0080 0 + 25753 WT1 9102 TIP3 OH2 OT -0.834000 15.9994 0 + 25754 WT1 9102 TIP3 H1 HT 0.417000 1.0080 0 + 25755 WT1 9102 TIP3 H2 HT 0.417000 1.0080 0 + 25756 WT1 9104 TIP3 OH2 OT -0.834000 15.9994 0 + 25757 WT1 9104 TIP3 H1 HT 0.417000 1.0080 0 + 25758 WT1 9104 TIP3 H2 HT 0.417000 1.0080 0 + 25759 WT1 9105 TIP3 OH2 OT -0.834000 15.9994 0 + 25760 WT1 9105 TIP3 H1 HT 0.417000 1.0080 0 + 25761 WT1 9105 TIP3 H2 HT 0.417000 1.0080 0 + 25762 WT1 9106 TIP3 OH2 OT -0.834000 15.9994 0 + 25763 WT1 9106 TIP3 H1 HT 0.417000 1.0080 0 + 25764 WT1 9106 TIP3 H2 HT 0.417000 1.0080 0 + 25765 WT1 9107 TIP3 OH2 OT -0.834000 15.9994 0 + 25766 WT1 9107 TIP3 H1 HT 0.417000 1.0080 0 + 25767 WT1 9107 TIP3 H2 HT 0.417000 1.0080 0 + 25768 WT1 9108 TIP3 OH2 OT -0.834000 15.9994 0 + 25769 WT1 9108 TIP3 H1 HT 0.417000 1.0080 0 + 25770 WT1 9108 TIP3 H2 HT 0.417000 1.0080 0 + 25771 WT1 9109 TIP3 OH2 OT -0.834000 15.9994 0 + 25772 WT1 9109 TIP3 H1 HT 0.417000 1.0080 0 + 25773 WT1 9109 TIP3 H2 HT 0.417000 1.0080 0 + 25774 WT1 9110 TIP3 OH2 OT -0.834000 15.9994 0 + 25775 WT1 9110 TIP3 H1 HT 0.417000 1.0080 0 + 25776 WT1 9110 TIP3 H2 HT 0.417000 1.0080 0 + 25777 WT1 9111 TIP3 OH2 OT -0.834000 15.9994 0 + 25778 WT1 9111 TIP3 H1 HT 0.417000 1.0080 0 + 25779 WT1 9111 TIP3 H2 HT 0.417000 1.0080 0 + 25780 WT1 9112 TIP3 OH2 OT -0.834000 15.9994 0 + 25781 WT1 9112 TIP3 H1 HT 0.417000 1.0080 0 + 25782 WT1 9112 TIP3 H2 HT 0.417000 1.0080 0 + 25783 WT1 9113 TIP3 OH2 OT -0.834000 15.9994 0 + 25784 WT1 9113 TIP3 H1 HT 0.417000 1.0080 0 + 25785 WT1 9113 TIP3 H2 HT 0.417000 1.0080 0 + 25786 WT1 9114 TIP3 OH2 OT -0.834000 15.9994 0 + 25787 WT1 9114 TIP3 H1 HT 0.417000 1.0080 0 + 25788 WT1 9114 TIP3 H2 HT 0.417000 1.0080 0 + 25789 WT1 9115 TIP3 OH2 OT -0.834000 15.9994 0 + 25790 WT1 9115 TIP3 H1 HT 0.417000 1.0080 0 + 25791 WT1 9115 TIP3 H2 HT 0.417000 1.0080 0 + 25792 WT1 9116 TIP3 OH2 OT -0.834000 15.9994 0 + 25793 WT1 9116 TIP3 H1 HT 0.417000 1.0080 0 + 25794 WT1 9116 TIP3 H2 HT 0.417000 1.0080 0 + 25795 WT1 9117 TIP3 OH2 OT -0.834000 15.9994 0 + 25796 WT1 9117 TIP3 H1 HT 0.417000 1.0080 0 + 25797 WT1 9117 TIP3 H2 HT 0.417000 1.0080 0 + 25798 WT1 9118 TIP3 OH2 OT -0.834000 15.9994 0 + 25799 WT1 9118 TIP3 H1 HT 0.417000 1.0080 0 + 25800 WT1 9118 TIP3 H2 HT 0.417000 1.0080 0 + 25801 WT1 9119 TIP3 OH2 OT -0.834000 15.9994 0 + 25802 WT1 9119 TIP3 H1 HT 0.417000 1.0080 0 + 25803 WT1 9119 TIP3 H2 HT 0.417000 1.0080 0 + 25804 WT1 9120 TIP3 OH2 OT -0.834000 15.9994 0 + 25805 WT1 9120 TIP3 H1 HT 0.417000 1.0080 0 + 25806 WT1 9120 TIP3 H2 HT 0.417000 1.0080 0 + 25807 WT1 9121 TIP3 OH2 OT -0.834000 15.9994 0 + 25808 WT1 9121 TIP3 H1 HT 0.417000 1.0080 0 + 25809 WT1 9121 TIP3 H2 HT 0.417000 1.0080 0 + 25810 WT1 9122 TIP3 OH2 OT -0.834000 15.9994 0 + 25811 WT1 9122 TIP3 H1 HT 0.417000 1.0080 0 + 25812 WT1 9122 TIP3 H2 HT 0.417000 1.0080 0 + 25813 WT1 9123 TIP3 OH2 OT -0.834000 15.9994 0 + 25814 WT1 9123 TIP3 H1 HT 0.417000 1.0080 0 + 25815 WT1 9123 TIP3 H2 HT 0.417000 1.0080 0 + 25816 WT1 9124 TIP3 OH2 OT -0.834000 15.9994 0 + 25817 WT1 9124 TIP3 H1 HT 0.417000 1.0080 0 + 25818 WT1 9124 TIP3 H2 HT 0.417000 1.0080 0 + 25819 WT1 9125 TIP3 OH2 OT -0.834000 15.9994 0 + 25820 WT1 9125 TIP3 H1 HT 0.417000 1.0080 0 + 25821 WT1 9125 TIP3 H2 HT 0.417000 1.0080 0 + 25822 WT1 9126 TIP3 OH2 OT -0.834000 15.9994 0 + 25823 WT1 9126 TIP3 H1 HT 0.417000 1.0080 0 + 25824 WT1 9126 TIP3 H2 HT 0.417000 1.0080 0 + 25825 WT1 9127 TIP3 OH2 OT -0.834000 15.9994 0 + 25826 WT1 9127 TIP3 H1 HT 0.417000 1.0080 0 + 25827 WT1 9127 TIP3 H2 HT 0.417000 1.0080 0 + 25828 WT1 9128 TIP3 OH2 OT -0.834000 15.9994 0 + 25829 WT1 9128 TIP3 H1 HT 0.417000 1.0080 0 + 25830 WT1 9128 TIP3 H2 HT 0.417000 1.0080 0 + 25831 WT1 9129 TIP3 OH2 OT -0.834000 15.9994 0 + 25832 WT1 9129 TIP3 H1 HT 0.417000 1.0080 0 + 25833 WT1 9129 TIP3 H2 HT 0.417000 1.0080 0 + 25834 WT1 9130 TIP3 OH2 OT -0.834000 15.9994 0 + 25835 WT1 9130 TIP3 H1 HT 0.417000 1.0080 0 + 25836 WT1 9130 TIP3 H2 HT 0.417000 1.0080 0 + 25837 WT1 9131 TIP3 OH2 OT -0.834000 15.9994 0 + 25838 WT1 9131 TIP3 H1 HT 0.417000 1.0080 0 + 25839 WT1 9131 TIP3 H2 HT 0.417000 1.0080 0 + 25840 WT1 9132 TIP3 OH2 OT -0.834000 15.9994 0 + 25841 WT1 9132 TIP3 H1 HT 0.417000 1.0080 0 + 25842 WT1 9132 TIP3 H2 HT 0.417000 1.0080 0 + 25843 WT1 9134 TIP3 OH2 OT -0.834000 15.9994 0 + 25844 WT1 9134 TIP3 H1 HT 0.417000 1.0080 0 + 25845 WT1 9134 TIP3 H2 HT 0.417000 1.0080 0 + 25846 WT1 9135 TIP3 OH2 OT -0.834000 15.9994 0 + 25847 WT1 9135 TIP3 H1 HT 0.417000 1.0080 0 + 25848 WT1 9135 TIP3 H2 HT 0.417000 1.0080 0 + 25849 WT1 9136 TIP3 OH2 OT -0.834000 15.9994 0 + 25850 WT1 9136 TIP3 H1 HT 0.417000 1.0080 0 + 25851 WT1 9136 TIP3 H2 HT 0.417000 1.0080 0 + 25852 WT1 9138 TIP3 OH2 OT -0.834000 15.9994 0 + 25853 WT1 9138 TIP3 H1 HT 0.417000 1.0080 0 + 25854 WT1 9138 TIP3 H2 HT 0.417000 1.0080 0 + 25855 WT1 9139 TIP3 OH2 OT -0.834000 15.9994 0 + 25856 WT1 9139 TIP3 H1 HT 0.417000 1.0080 0 + 25857 WT1 9139 TIP3 H2 HT 0.417000 1.0080 0 + 25858 WT1 9140 TIP3 OH2 OT -0.834000 15.9994 0 + 25859 WT1 9140 TIP3 H1 HT 0.417000 1.0080 0 + 25860 WT1 9140 TIP3 H2 HT 0.417000 1.0080 0 + 25861 WT1 9141 TIP3 OH2 OT -0.834000 15.9994 0 + 25862 WT1 9141 TIP3 H1 HT 0.417000 1.0080 0 + 25863 WT1 9141 TIP3 H2 HT 0.417000 1.0080 0 + 25864 WT1 9144 TIP3 OH2 OT -0.834000 15.9994 0 + 25865 WT1 9144 TIP3 H1 HT 0.417000 1.0080 0 + 25866 WT1 9144 TIP3 H2 HT 0.417000 1.0080 0 + 25867 WT1 9145 TIP3 OH2 OT -0.834000 15.9994 0 + 25868 WT1 9145 TIP3 H1 HT 0.417000 1.0080 0 + 25869 WT1 9145 TIP3 H2 HT 0.417000 1.0080 0 + 25870 WT1 9146 TIP3 OH2 OT -0.834000 15.9994 0 + 25871 WT1 9146 TIP3 H1 HT 0.417000 1.0080 0 + 25872 WT1 9146 TIP3 H2 HT 0.417000 1.0080 0 + 25873 WT1 9147 TIP3 OH2 OT -0.834000 15.9994 0 + 25874 WT1 9147 TIP3 H1 HT 0.417000 1.0080 0 + 25875 WT1 9147 TIP3 H2 HT 0.417000 1.0080 0 + 25876 WT1 9148 TIP3 OH2 OT -0.834000 15.9994 0 + 25877 WT1 9148 TIP3 H1 HT 0.417000 1.0080 0 + 25878 WT1 9148 TIP3 H2 HT 0.417000 1.0080 0 + 25879 WT1 9149 TIP3 OH2 OT -0.834000 15.9994 0 + 25880 WT1 9149 TIP3 H1 HT 0.417000 1.0080 0 + 25881 WT1 9149 TIP3 H2 HT 0.417000 1.0080 0 + 25882 WT1 9150 TIP3 OH2 OT -0.834000 15.9994 0 + 25883 WT1 9150 TIP3 H1 HT 0.417000 1.0080 0 + 25884 WT1 9150 TIP3 H2 HT 0.417000 1.0080 0 + 25885 WT1 9152 TIP3 OH2 OT -0.834000 15.9994 0 + 25886 WT1 9152 TIP3 H1 HT 0.417000 1.0080 0 + 25887 WT1 9152 TIP3 H2 HT 0.417000 1.0080 0 + 25888 WT1 9153 TIP3 OH2 OT -0.834000 15.9994 0 + 25889 WT1 9153 TIP3 H1 HT 0.417000 1.0080 0 + 25890 WT1 9153 TIP3 H2 HT 0.417000 1.0080 0 + 25891 WT1 9154 TIP3 OH2 OT -0.834000 15.9994 0 + 25892 WT1 9154 TIP3 H1 HT 0.417000 1.0080 0 + 25893 WT1 9154 TIP3 H2 HT 0.417000 1.0080 0 + 25894 WT1 9155 TIP3 OH2 OT -0.834000 15.9994 0 + 25895 WT1 9155 TIP3 H1 HT 0.417000 1.0080 0 + 25896 WT1 9155 TIP3 H2 HT 0.417000 1.0080 0 + 25897 WT1 9156 TIP3 OH2 OT -0.834000 15.9994 0 + 25898 WT1 9156 TIP3 H1 HT 0.417000 1.0080 0 + 25899 WT1 9156 TIP3 H2 HT 0.417000 1.0080 0 + 25900 WT1 9157 TIP3 OH2 OT -0.834000 15.9994 0 + 25901 WT1 9157 TIP3 H1 HT 0.417000 1.0080 0 + 25902 WT1 9157 TIP3 H2 HT 0.417000 1.0080 0 + 25903 WT1 9158 TIP3 OH2 OT -0.834000 15.9994 0 + 25904 WT1 9158 TIP3 H1 HT 0.417000 1.0080 0 + 25905 WT1 9158 TIP3 H2 HT 0.417000 1.0080 0 + 25906 WT1 9159 TIP3 OH2 OT -0.834000 15.9994 0 + 25907 WT1 9159 TIP3 H1 HT 0.417000 1.0080 0 + 25908 WT1 9159 TIP3 H2 HT 0.417000 1.0080 0 + 25909 WT1 9160 TIP3 OH2 OT -0.834000 15.9994 0 + 25910 WT1 9160 TIP3 H1 HT 0.417000 1.0080 0 + 25911 WT1 9160 TIP3 H2 HT 0.417000 1.0080 0 + 25912 WT1 9161 TIP3 OH2 OT -0.834000 15.9994 0 + 25913 WT1 9161 TIP3 H1 HT 0.417000 1.0080 0 + 25914 WT1 9161 TIP3 H2 HT 0.417000 1.0080 0 + 25915 WT1 9162 TIP3 OH2 OT -0.834000 15.9994 0 + 25916 WT1 9162 TIP3 H1 HT 0.417000 1.0080 0 + 25917 WT1 9162 TIP3 H2 HT 0.417000 1.0080 0 + 25918 WT1 9164 TIP3 OH2 OT -0.834000 15.9994 0 + 25919 WT1 9164 TIP3 H1 HT 0.417000 1.0080 0 + 25920 WT1 9164 TIP3 H2 HT 0.417000 1.0080 0 + 25921 WT1 9165 TIP3 OH2 OT -0.834000 15.9994 0 + 25922 WT1 9165 TIP3 H1 HT 0.417000 1.0080 0 + 25923 WT1 9165 TIP3 H2 HT 0.417000 1.0080 0 + 25924 WT1 9166 TIP3 OH2 OT -0.834000 15.9994 0 + 25925 WT1 9166 TIP3 H1 HT 0.417000 1.0080 0 + 25926 WT1 9166 TIP3 H2 HT 0.417000 1.0080 0 + 25927 WT1 9167 TIP3 OH2 OT -0.834000 15.9994 0 + 25928 WT1 9167 TIP3 H1 HT 0.417000 1.0080 0 + 25929 WT1 9167 TIP3 H2 HT 0.417000 1.0080 0 + 25930 WT1 9168 TIP3 OH2 OT -0.834000 15.9994 0 + 25931 WT1 9168 TIP3 H1 HT 0.417000 1.0080 0 + 25932 WT1 9168 TIP3 H2 HT 0.417000 1.0080 0 + 25933 WT1 9169 TIP3 OH2 OT -0.834000 15.9994 0 + 25934 WT1 9169 TIP3 H1 HT 0.417000 1.0080 0 + 25935 WT1 9169 TIP3 H2 HT 0.417000 1.0080 0 + 25936 WT1 9171 TIP3 OH2 OT -0.834000 15.9994 0 + 25937 WT1 9171 TIP3 H1 HT 0.417000 1.0080 0 + 25938 WT1 9171 TIP3 H2 HT 0.417000 1.0080 0 + 25939 WT1 9172 TIP3 OH2 OT -0.834000 15.9994 0 + 25940 WT1 9172 TIP3 H1 HT 0.417000 1.0080 0 + 25941 WT1 9172 TIP3 H2 HT 0.417000 1.0080 0 + 25942 WT1 9173 TIP3 OH2 OT -0.834000 15.9994 0 + 25943 WT1 9173 TIP3 H1 HT 0.417000 1.0080 0 + 25944 WT1 9173 TIP3 H2 HT 0.417000 1.0080 0 + 25945 WT1 9174 TIP3 OH2 OT -0.834000 15.9994 0 + 25946 WT1 9174 TIP3 H1 HT 0.417000 1.0080 0 + 25947 WT1 9174 TIP3 H2 HT 0.417000 1.0080 0 + 25948 WT1 9175 TIP3 OH2 OT -0.834000 15.9994 0 + 25949 WT1 9175 TIP3 H1 HT 0.417000 1.0080 0 + 25950 WT1 9175 TIP3 H2 HT 0.417000 1.0080 0 + 25951 WT1 9176 TIP3 OH2 OT -0.834000 15.9994 0 + 25952 WT1 9176 TIP3 H1 HT 0.417000 1.0080 0 + 25953 WT1 9176 TIP3 H2 HT 0.417000 1.0080 0 + 25954 WT1 9177 TIP3 OH2 OT -0.834000 15.9994 0 + 25955 WT1 9177 TIP3 H1 HT 0.417000 1.0080 0 + 25956 WT1 9177 TIP3 H2 HT 0.417000 1.0080 0 + 25957 WT1 9178 TIP3 OH2 OT -0.834000 15.9994 0 + 25958 WT1 9178 TIP3 H1 HT 0.417000 1.0080 0 + 25959 WT1 9178 TIP3 H2 HT 0.417000 1.0080 0 + 25960 WT1 9179 TIP3 OH2 OT -0.834000 15.9994 0 + 25961 WT1 9179 TIP3 H1 HT 0.417000 1.0080 0 + 25962 WT1 9179 TIP3 H2 HT 0.417000 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25984 WT1 9187 TIP3 OH2 OT -0.834000 15.9994 0 + 25985 WT1 9187 TIP3 H1 HT 0.417000 1.0080 0 + 25986 WT1 9187 TIP3 H2 HT 0.417000 1.0080 0 + 25987 WT1 9188 TIP3 OH2 OT -0.834000 15.9994 0 + 25988 WT1 9188 TIP3 H1 HT 0.417000 1.0080 0 + 25989 WT1 9188 TIP3 H2 HT 0.417000 1.0080 0 + 25990 WT1 9189 TIP3 OH2 OT -0.834000 15.9994 0 + 25991 WT1 9189 TIP3 H1 HT 0.417000 1.0080 0 + 25992 WT1 9189 TIP3 H2 HT 0.417000 1.0080 0 + 25993 WT1 9190 TIP3 OH2 OT -0.834000 15.9994 0 + 25994 WT1 9190 TIP3 H1 HT 0.417000 1.0080 0 + 25995 WT1 9190 TIP3 H2 HT 0.417000 1.0080 0 + 25996 WT1 9191 TIP3 OH2 OT -0.834000 15.9994 0 + 25997 WT1 9191 TIP3 H1 HT 0.417000 1.0080 0 + 25998 WT1 9191 TIP3 H2 HT 0.417000 1.0080 0 + 25999 WT1 9192 TIP3 OH2 OT -0.834000 15.9994 0 + 26000 WT1 9192 TIP3 H1 HT 0.417000 1.0080 0 + 26001 WT1 9192 TIP3 H2 HT 0.417000 1.0080 0 + 26002 WT1 9193 TIP3 OH2 OT -0.834000 15.9994 0 + 26003 WT1 9193 TIP3 H1 HT 0.417000 1.0080 0 + 26004 WT1 9193 TIP3 H2 HT 0.417000 1.0080 0 + 26005 WT1 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0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 + + 1 0 !NGRP + 0 0 0 + diff --git a/testing/data/userlabels2.mae b/testing/data/userlabels2.mae new file mode 100644 index 000000000..a08d0505a --- /dev/null +++ b/testing/data/userlabels2.mae @@ -0,0 +1,85 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_id + s_m_entry_name + s_m_Source_Path + s_m_Source_File + i_m_Source_File_Index + i_m_ct_format + ::: + "Displayed atoms" + 1 + userlabels.1 + /d2/home/thomas/Downloads + userlabels.mae + 1 + 2 + m_atom[10] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + s_m_pdb_residue_name + s_m_pdb_atom_name + i_m_atomic_number + s_m_color_rgb + s_m_atom_name + i_m_secondary_structure + s_m_label_format + i_m_label_color + s_m_label_user_text + r_m_pdb_occupancy + r_m_pdb_tfactor + i_pdb_PDB_serial + i_pdb_seqres_index + s_user_GPCR_generic_numbering + ::: + 1 26 -53.486000 2.259000 20.709000 32 W A 38 "TRP " " N " 7 2E2EFF "N22" 1 "%UA:s_user_GPCR_generic_numbering:%RT" 24 "" 1 95.21 22 39 <> + 2 4 -52.267000 3.063000 20.735000 32 W A 24 "TRP " " CA " 6 808080 "C23" 1 "%UA:s_user_GPCR_generic_numbering:%RT" 24 "dummy" 1 94.6 23 39 1.31 + 3 7 -51.837000 3.491000 19.319000 32 W A 24 "TRP " " C " 6 808080 "C24" 1 "%UA:s_user_GPCR_generic_numbering:%RT" 24 "" 1 93.6 24 39 <> + 4 15 -51.335000 4.603000 19.140000 32 W A 70 "TRP " " O " 8 FF2E2E "O25" 1 "%UA:s_user_GPCR_generic_numbering:%RT" 24 "" 1 91.48 25 39 <> + 5 3 -51.129000 2.273000 21.427000 32 W A 24 "TRP " " CB " 6 808080 "C26" 1 "%UA:s_user_GPCR_generic_numbering:%RT" 24 "" 1 96.93 26 39 <> + 6 43 -53.737356 1.997181 21.651534 32 W A 21 "TRP " " H1 " 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> + 7 43 -54.235802 2.796677 20.298147 32 W A 21 "TRP " " H2 " 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> + 8 41 -50.222962 2.878761 21.442780 32 W A 21 "TRP " " HB1" 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> + 9 41 -51.422341 2.032284 22.448815 32 W A 21 "TRP " " HB2" 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> + 10 41 -50.939538 1.351096 20.877184 32 W A 21 "TRP " " HB3" 1 FFFFFF "" -1 "" 1 "" <> <> <> <> <> + ::: + } + m_bond[13] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + b_m_thin_bond + ::: + 1 1 2 1 2 2 0 + 2 1 6 1 2 2 <> + 3 1 7 1 2 2 <> + 4 2 1 1 2 2 0 + 5 2 3 1 2 2 0 + 6 2 5 1 2 2 0 + 7 3 2 1 2 2 0 + 8 3 4 2 2 2 0 + 9 4 3 2 2 2 0 + 10 5 2 1 2 2 0 + 11 5 8 1 2 2 <> + 12 5 9 1 2 2 <> + 13 5 10 1 2 2 <> + ::: + } +} + diff --git a/testing/data/v3000.sdf b/testing/data/v3000.sdf new file mode 100644 index 000000000..85516a64d --- /dev/null +++ b/testing/data/v3000.sdf @@ -0,0 +1,52 @@ +benzene + OpenBabel01141419433D + + 0 0 0 0 0 999 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 12 12 0 0 0 +M V30 BEGIN ATOM +M V30 1 C- +M V30 -0.760008 1.16- +M V30 914 -0.00- +M V30 0514248 0 - +M V30 CHG=-1 +M V30 2 C 0.632859 1.24469 -0.0- +M V30 011798 0 +M V30 3 C 1.39473 0.0765338 0.000407365 0 +M V30 4 C 0.764058 -1.16766 0.0- +M V30 0272882 0 +M V30 5 C -0.628806 -1.24322 0.0- +M V30 00135461 0 +M V30 6 C -1.39068 -0.0750614 -0.0- +M V30 0151923 0 FOO=ABC BAR= BAZ=(1 2 3) X=() CHG=1 Y=Z +M V30 7 H -1.35358 2.07925 0.0- +M V30 00532626 0 +M V30 8 H 1.1243 2.21404 -0.00280709 0 +M V30 9 H 2.47994 0.135472 - +M V30 -2.80823e-05 0 +M V30 10 H 1.35763 -2.07777 0.00630253 0 +M V30 11 H -1.12024 -2.21257 -0.0- +M V30 004684 0 +M V30 12 H -2.47589 -0.134002 -0.0- +M V30 0345641 0 FOOBAR=(asdf asdf asdf asdf asdf xxxxxxxxxxxx yyyyyyyy z 1 2 3- +M V30 sdg erthsrt ag asv hrth sasaddfg aergedfg - +M V30 x y z) CRAZY=YES! +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 1 6 +M V30 3 1 1 7 +M V30 4 1 2 3 +M V30 5 - +M V30 1 2 8 +M V30 6 2 3 4 +M V30 7 1 3 9 +M V30 8 1 4 5 +M V30 9 1 4 10 +M V30 10 2 5 6 +M V30 11 1 5 11 +M V30 12 1 6 12 +M V30 END BOND +M V30 END CTAB +M END +$$$$ diff --git a/testing/data/vasp.CHGCAR b/testing/data/vasp.CHGCAR new file mode 100644 index 000000000..d638530e6 --- /dev/null +++ b/testing/data/vasp.CHGCAR @@ -0,0 +1,25833 @@ +unknown system + 1.00000000000000 + 6.500000 0.000000 0.000000 + 0.000000 6.500000 0.000000 + 0.000000 0.000000 7.700000 + C O + 1 1 +Direct + 0.500000 0.500000 0.425730 + 0.500000 0.500000 0.574270 + + 48 48 56 + -.15586566570E-02 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0.33419361866E-02 0.27530601150E-02 0.38705721923E-02 + 0.60083322420E-02 0.66434296623E-02 0.53790655550E-02 0.49616617688E-02 0.71301556426E-02 + 0.95978202709E-02 0.91746324446E-02 0.64436095897E-02 0.48722482951E-02 0.58647345054E-02 + 0.72069609215E-02 0.66137280981E-02 0.45548496201E-02 0.28269825774E-02 +augmentation occupancies 1 33 + 0.2239257E+01 -0.2733928E+01 0.1125246E-30 0.2388453E+01 0.1261703E-32 + 0.2514972E-32 0.4296094E+00 0.2344026E-35 0.1092985E+01 0.6798024E-31 + -0.1831507E+01 0.1828185E-31 -0.1379118E-31 -0.3117620E+00 0.0000000E+00 + 0.1355239E+01 0.0000000E+00 0.2226609E-31 0.4445635E+00 0.3290910E-35 + 0.0000000E+00 0.4384762E+00 0.0000000E+00 0.2352595E-32 0.1564462E+00 + -0.8850663E-33 0.1106976E-16 0.3656474E-01 0.0000000E+00 -0.2044615E-33 + 0.1460492E-01 0.3953541E-36 0.1855386E-17 +augmentation occupancies 2 33 + 0.1836052E+01 0.1377181E+01 0.8026103E-32 -0.4939665E+00 0.1326530E-31 + 0.9598377E-32 -0.2056992E+00 0.5293506E-32 0.2742760E+00 0.3281095E-32 + -0.4357293E+00 -0.1284540E-32 0.3777264E-32 -0.1616593E+00 -0.1413619E-33 + 0.3234189E+01 0.0000000E+00 0.7277145E-32 0.2857183E+00 0.0000000E+00 + -0.1681334E-15 0.2002843E+01 0.0000000E+00 0.1722710E-32 0.2188285E+00 + -0.7030242E-33 0.0000000E+00 0.3121547E+00 0.0000000E+00 0.7481533E-36 + 0.4205493E-01 0.1091475E-32 0.2968150E-16 diff --git a/testing/data/vasp.OUTCAR b/testing/data/vasp.OUTCAR new file mode 100644 index 000000000..4b19fadac --- /dev/null +++ b/testing/data/vasp.OUTCAR @@ -0,0 +1,6927 @@ + vasp.5.3.5 31Mar14 (build Sep 19 2014 09:35:15) complex + + executed on LinuxIFC date 2015.04.24 21:57:37 + running on 4 total cores + distrk: each k-point on 4 cores, 1 groups + distr: one band on NCORES_PER_BAND= 1 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + POTCAR: PAW_PBE C 08Apr2002 + POTCAR: PAW_PBE O 08Apr2002 + POTCAR: PAW_PBE C 08Apr2002 + VRHFIN =C: s2p2 + LEXCH = PE + EATOM = 147.1560 eV, 10.8157 Ry + + TITEL = PAW_PBE C 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 12.011; ZVAL = 4.000 mass and valenz + RCORE = 1.500 outmost cutoff radius + RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 644.873 + DEXC = 0.000 + RMAX = 1.529 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.501 radius for radial grids + RDEPT = 1.300 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -273.3789 2.0000 + 2 0 0.50 -13.7508 2.0000 + 2 1 0.50 -5.2854 2.0000 + 3 2 1.50 -5.4423 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -13.7508458 23 1.200 + 0 -8.2022199 23 1.200 + 1 -5.2854383 23 1.500 + 1 34.0145650 23 1.500 + 2 -5.4423304 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE O 08Apr2002 + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 605.392 + DEXC = 0.000 + RMAX = 1.553 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.550 radius for radial grids + RDEPT = 1.329 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615318 23 1.200 + 0 -9.5240782 23 1.200 + 1 -9.0304911 23 1.520 + 1 8.1634956 23 1.520 + 2 -9.5240782 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + kinetic energy density of atom read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + PAW_PBE C 08Apr2002 : + energy of atom 1 EATOM= -147.1560 + kinetic energy error for atom= 0.0288 (will be added to EATOM!!) + PAW_PBE O 08Apr2002 : + energy of atom 2 EATOM= -432.3788 + kinetic energy error for atom= 0.1156 (will be added to EATOM!!) + + + POSCAR: C O + positions in cartesian coordinates + No initial velocities read in + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.500 0.500 0.412- 2 1.36 + 2 0.500 0.500 0.588- 1 1.36 + + LATTYP: Found a simple tetragonal cell. + ALAT = 6.5000000000 + C/A-ratio = 1.1846153846 + + Lattice vectors: + + A1 = ( 6.5000000000, 0.0000000000, 0.0000000000) + A2 = ( 0.0000000000, 6.5000000000, 0.0000000000) + A3 = ( 0.0000000000, 0.0000000000, 7.7000000000) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + simple tetragonal supercell. + + + Subroutine GETGRP returns: Found 8 space group operations + (whereof 8 operations were pure point group operations) + out of a pool of 16 trial point group operations. + + +The static configuration has the point symmetry C_4v. + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + simple tetragonal supercell. + + + Subroutine GETGRP returns: Found 8 space group operations + (whereof 8 operations were pure point group operations) + out of a pool of 16 trial point group operations. + + +The dynamic configuration has the point symmetry C_4v. + + + KPOINTS: KPOINTS created by Atomic Simulation Env + +Automatic generation of k-mesh. +Space group operators: + irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z + 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 + 3 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 4 1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 5 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 + 6 -1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000 + 7 -1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 -1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000 + + Subroutine IBZKPT returns following result: + =========================================== + + Found 1 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 12 + number of dos NEDOS = 301 number of ions NIONS = 2 + non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 + total plane-waves NPLWV = 88200 + max r-space proj IRMAX = 1 max aug-charges IRDMAX= 3716 + dimension x,y,z NGX = 42 NGY = 42 NGZ = 50 + dimension x,y,z NGXF= 84 NGYF= 84 NGZF= 100 + support grid NGXF= 84 NGYF= 84 NGZF= 100 + ions per type = 1 1 + NGX,Y,Z is equivalent to a cutoff of 10.74, 10.74, 10.80 a.u. + NGXF,Y,Z is equivalent to a cutoff of 21.48, 21.48, 21.59 a.u. + + + I would recommend the setting: + dimension x,y,z NGX = 42 NGY = 42 NGZ = 50 + SYSTEM = unknown system + POSCAR = C O + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = accura normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + METAGGA= F non-selfconsistent MetaGGA calc. + + Electronic Relaxation 1 + ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 10.60 10.60 12.56*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 644.9 eV augmentation charge cutoff + NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-03 stopping-criterion for ELM + LREAL = F real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = 0.00000 0.00000 + Ionic relaxation + EDIFFG = 0.1E-02 stopping-criterion for IOM + NSW = 20 number of steps for IOM + NBLOCK = 1; KBLOCK = 20 inner block; outer block + IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 1 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 2 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.966E-27a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 16.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 12.01 16.00 + Ionic Valenz + ZVAL = 4.00 6.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 + NELECT = 10.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 38 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0010 energy-eigenvalue tresh-hold + EBREAK = 0.21E-05 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 162.66 1097.70 + Fermi-wavevector in a.u.,A,eV,Ry = 0.512825 0.969098 3.578186 0.262989 + Thomas-Fermi vector in A = 1.526998 + + Write flags + LWAVE = T write WAVECAR + LCHARG = T write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT) + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + VOSKOWN= 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + LINTERFAST= F fast interpolation + KINTER = 0 interpolate to denser k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = 0.100 relaxation time in fs + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + + + +-------------------------------------------------------------------------------------------------------- + + + conjugate gradient relaxation of ions + charge density and potential will be updated during run + non-spin polarized calculation + Variant of blocked Davidson + Davidson routine will perform the subspace rotation + perform sub-space diagonalisation + after iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 7 + reciprocal scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Methfessel and Paxton Order N= 1 SIGMA = 0.20 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 400.00 + volume of cell : 325.33 + direct lattice vectors reciprocal lattice vectors + 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 + 0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 + 0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130 + + length of vectors + 6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130 + + + + k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env + 0.00000000 0.00000000 0.00000000 1.000 + + k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env + 0.00000000 0.00000000 0.00000000 1.000 + + position of ions in fractional coordinates (direct lattice) + 0.50000000 0.50000000 0.41163636 + 0.50000000 0.50000000 0.58836364 + + position of ions in cartesian coordinates (Angst): + 3.25000000 3.25000000 3.16960000 + 3.25000000 3.25000000 4.53040000 + + + +-------------------------------------------------------------------------------------------------------- + + + k-point 1 : 0.0000 0.0000 0.0000 plane waves: 5957 + + maximum and minimum number of plane-waves per node : 5957 5957 + + maximum number of plane-waves: 5957 + maximum index in each direction: + IXMAX= 10 IYMAX= 10 IZMAX= 12 + IXMIN= -10 IYMIN= -10 IZMIN= -12 + + NGX is ok and might be reduce to 42 + NGY is ok and might be reduce to 42 + NGZ is ok and might be reduce to 50 + + serial 3D FFT for wavefunctions + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP on root node 51227. kBytes +======================================================================== + + base : 30000. kBytes + nonl-proj : 953. kBytes + fftplans : 6407. kBytes + grid : 13575. kBytes + one-center: 6. kBytes + wavefun : 286. kBytes + + INWAV: cpu time 0.00: real time 0.00 + Broyden mixing: mesh for mixing (old mesh) + NGX = 21 NGY = 21 NGZ = 25 + (NGX = 84 NGY = 84 NGZ =100) + gives a total of 11025 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 10.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for augmentation-charges 854 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.258 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD executed in parallel + FEWALD: cpu time 0.00: real time 0.00 + + +----------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.22: real time 0.22 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.29: real time 0.29 + + eigenvalue-minimisations : 24 + total energy-change (2. order) : 0.8597799E+02 (-0.2404154E+03) + number of electron 10.0000000 magnetization + augmentation part 10.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -37.82129582 + -Hartree energ DENC = -445.23952539 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 38.34947979 + PAW double counting = 455.07152327 -457.43959975 + entropy T*S EENTRO = 0.01830378 + eigenvalues EBANDS = -47.69445420 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = 85.97799322 eV + + energy without entropy = 85.95968945 energy(sigma->0) = 85.97189196 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 0.11: real time 0.11 + DOS: cpu time 0.00: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.11: real time 0.11 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.8422290E+02 (-0.8302825E+02) + number of electron 10.0000000 magnetization + augmentation part 10.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -37.82129582 + -Hartree energ DENC = -445.23952539 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 38.34947979 + PAW double counting = 455.07152327 -457.43959975 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -131.91065102 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = 1.75508844 eV + + energy without entropy = 1.74349263 energy(sigma->0) = 1.75122317 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 0.09: real time 0.09 + DOS: cpu time 0.00: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.09: real time 0.09 + + eigenvalue-minimisations : 32 + total energy-change (2. order) :-0.1538017E+02 (-0.1536003E+02) + number of electron 10.0000000 magnetization + augmentation part 10.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -37.82129582 + -Hartree energ DENC = -445.23952539 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 38.34947979 + PAW double counting = 455.07152327 -457.43959975 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -147.29082331 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -13.62508386 eV + + energy without entropy = -13.63667967 energy(sigma->0) = -13.62894913 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 0.09: real time 0.09 + DOS: cpu time 0.00: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.09: real time 0.09 + + eigenvalue-minimisations : 32 + total energy-change (2. order) :-0.1547804E+00 (-0.1547404E+00) + number of electron 10.0000000 magnetization + augmentation part 10.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -37.82129582 + -Hartree energ DENC = -445.23952539 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 38.34947979 + PAW double counting = 455.07152327 -457.43959975 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -147.44560373 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -13.77986428 eV + + energy without entropy = -13.79146009 energy(sigma->0) = -13.78372955 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 0.08: real time 0.08 + DOS: cpu time 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(default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.5932 + 0.5932 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -37.82129582 + -Hartree energ DENC = -457.03076024 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.02398591 + PAW double counting = 531.36985596 -533.83491922 + entropy T*S EENTRO = 0.04141543 + eigenvalues EBANDS = -135.93134413 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -13.44950057 eV + + energy without entropy = -13.49091601 energy(sigma->0) = -13.46330572 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.20: real time 0.20 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 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mixing: + rms(total) = 0.38865E-01 rms(broyden)= 0.38792E-01 + rms(prec ) = 0.59690E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2730 + 0.5720 0.8220 2.4251 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -37.82129582 + -Hartree energ DENC = -456.07916232 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.00761130 + PAW double counting = 619.28647934 -621.55312898 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -136.72167414 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -13.13601327 eV + + energy without entropy = -13.14760908 energy(sigma->0) = -13.13987854 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.20: real time 0.20 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.08: real time 0.08 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.33: real time 0.33 + + eigenvalue-minimisations : 28 + total energy-change (2. order) : 0.1033258E-02 (-0.1447805E-02) + number of electron 10.0000018 magnetization + augmentation part 0.5620493 magnetization + + Broyden mixing: + rms(total) = 0.12857E-01 rms(broyden)= 0.12827E-01 + rms(prec ) = 0.20413E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4691 + 0.5713 0.9300 2.1876 2.1876 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -37.82129582 + 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24 + total energy-change (2. order) :-0.2002191E-02 (-0.1709769E-03) + number of electron 10.0000018 magnetization + augmentation part 0.5615178 magnetization + + Broyden mixing: + rms(total) = 0.33629E-02 rms(broyden)= 0.33536E-02 + rms(prec ) = 0.84045E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3821 + 2.4417 2.0813 0.5710 0.9082 0.9082 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -37.82129582 + -Hartree energ DENC = -456.66575562 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.02618697 + PAW double counting = 618.65525290 -620.91466576 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -136.16186221 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -13.13698220 eV + + energy without entropy = -13.14857801 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rms(total) = 0.66829E-03 rms(broyden)= 0.66810E-03 + rms(prec ) = 0.11767E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9926 + 5.1311 2.9948 2.3112 1.9591 0.5711 0.9402 1.0166 1.0166 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -37.82129582 + -Hartree energ DENC = -456.79342171 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.03042274 + PAW double counting = 617.72626473 -619.98404441 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -136.04262969 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -13.13954681 eV + + energy without entropy = -13.15114262 energy(sigma->0) = -13.14341208 + + +-------------------------------------------------------------------------------------------------------- + + + + 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eigenvalue-minimisations : 24 + total energy-change (2. order) : 0.9067983E+03 (-0.2871832E+03) + number of electron 10.0000012 magnetization + augmentation part 1.6018092 magnetization + + Broyden mixing: + rms(total) = 0.27014E+02 rms(broyden)= 0.27013E+02 + rms(prec ) = 0.27050E+02 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 1245.13941970 + -Hartree energ DENC = -616.60305627 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 44.43333571 + PAW double counting = 617.97428135 -620.23208799 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -357.79845971 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = 893.65859013 eV + + energy without entropy = 893.64699432 energy(sigma->0) = 893.65472486 + + 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system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 1245.13941970 + -Hartree energ DENC = -615.44941627 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 44.54330543 + PAW double counting = 31996.65773954 -32001.92961532 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -359.33816578 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = 890.36842465 eV + + energy without entropy = 890.35682884 energy(sigma->0) = 890.36455938 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 2( 3) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.11: real time 0.11 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.07: real time 0.07 + MIXING: cpu time 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--------------------------------------------------- + free energy TOTEN = 896.67421880 eV + + energy without entropy = 896.66262299 energy(sigma->0) = 896.67035353 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 2( 4) --------------------------------------- + + + POTLOK: cpu time 0.43: real time 0.43 + SETDIJ: cpu time 0.01: real time 0.01 + EDDAV: cpu time 0.13: real time 0.13 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.07: real time 0.07 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.66: real time 0.66 + + eigenvalue-minimisations : 28 + total energy-change (2. order) : 0.2337905E+00 (-0.1197594E-01) + number of electron 10.0000015 magnetization + augmentation part 1.5840780 magnetization + + Broyden mixing: + rms(total) = 0.10074E+01 rms(broyden)= 0.10074E+01 + rms(prec ) = 0.10627E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.7937 + 0.9936 1.7788 2.6086 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 1245.13941970 + -Hartree energ DENC = -630.52316703 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 45.98602860 + PAW double counting = 55759.26693009 -55769.19457809 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -334.51178131 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = 896.90800930 eV + + energy without entropy = 896.89641349 energy(sigma->0) = 896.90414403 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 2( 5) --------------------------------------- + + + POTLOK: cpu time 0.34: real time 0.34 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.10: real time 0.10 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.05: real time 0.05 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.50: real time 0.50 + + eigenvalue-minimisations : 28 + total energy-change (2. order) : 0.3297351E+00 (-0.3830709E-01) + number of electron 10.0000015 magnetization + augmentation part 1.5639993 magnetization + + Broyden mixing: + rms(total) = 0.82669E+00 rms(broyden)= 0.82664E+00 + rms(prec ) = 0.82941E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5162 + 2.3966 1.5177 1.1836 0.9670 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 1245.13941970 + -Hartree energ DENC = -620.28186680 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 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electron 10.0000015 magnetization + augmentation part 1.5615287 magnetization + + Broyden mixing: + rms(total) = 0.14037E+00 rms(broyden)= 0.14035E+00 + rms(prec ) = 0.15070E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.7847 + 2.5438 2.5438 1.7029 0.9886 1.1442 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 1245.13941970 + -Hartree energ DENC = -621.56854817 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 46.14414782 + PAW double counting = 47568.04583332 -47579.29172391 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -341.98658598 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = 897.22770012 eV + + energy without entropy = 897.21610431 energy(sigma->0) = 897.22383485 + + 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+ Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 1245.13941970 + -Hartree energ DENC = -618.84749784 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 46.06832705 + PAW double counting = 47380.06968379 -47391.20654813 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -344.74105848 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = 897.22748344 eV + + energy without entropy = 897.21588763 energy(sigma->0) = 897.22361817 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 2( 8) --------------------------------------- + + + POTLOK: cpu time 0.22: real time 0.22 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: 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rms(broyden)= 0.24781E-01 + rms(prec ) = 0.25640E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8503 + 3.8846 2.5140 1.9151 1.9151 1.3249 1.3249 0.9257 0.9980 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 1245.13941970 + -Hartree energ DENC = -617.61612656 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 46.03377317 + PAW double counting = 47823.46844403 -47834.55400469 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -345.99490792 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = 897.22175507 eV + + energy without entropy = 897.21015926 energy(sigma->0) = 897.21788980 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 2( 10) --------------------------------------- + + + POTLOK: cpu time 0.22: real time 0.22 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.08: real time 0.08 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.34: real time 0.34 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.9894186E-03 (-0.9531939E-04) + number of electron 10.0000015 magnetization + augmentation part 1.5620166 magnetization + + Broyden mixing: + rms(total) = 0.60593E-02 rms(broyden)= 0.60592E-02 + rms(prec ) = 0.66489E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.1371 + 6.1156 3.1174 2.4630 1.5950 1.5950 0.9668 0.9668 1.2072 1.2072 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + 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----------------------------------------------------------------------------------- + 3.25000 3.25000 3.73773 0.000000 0.000000 -6555.846565 + 3.25000 3.25000 3.96227 0.000000 -0.000000 6555.846565 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.006487 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = 897.22040057 eV + + energy without entropy= 897.20880476 energy(sigma->0) = 897.21653530 + + d Force =-0.3717900E+04[-0.745E+04, 0.134E+02] d Energy =-0.9103601E+03-0.281E+04 + d Force =-0.3998124E+04[-0.779E+04,-0.208E+03] d Ewald =-0.1282961E+04-0.272E+04 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.22: real time 0.22 + + +-------------------------------------------------------------------------------------------------------- + + + Steepest descent step on ions: + trial-energy change: 910.360149 1 .order 3717.899610 -13.381298 7449.180519 + (g-gl).g = 0.134E+02 g.g = 0.134E+02 gl.gl = 0.000E+00 + g(Force) = 0.134E+02 g(Stress)= 0.000E+00 ortho = 0.000E+00 + gamma = 0.00000 + trial = 1.00000 + opt step = 0.00179 (harmonic = 0.00179) maximal distance =0.00101873 + next E = -13.151745 (d E = -0.01200) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.05: real time 0.05 + FEWALD executed in parallel + FEWALD: cpu time 0.00: real time 0.00 + ORTHCH: cpu time 0.00: real time 0.00 + LOOP+: cpu time 5.33: real time 5.33 + + +----------------------------------------- Iteration 3( 1) --------------------------------------- + + + POTLOK: cpu time 0.22: real time 0.22 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.33: real time 0.33 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.9120496E+03 (-0.2385871E+03) + number of electron 10.0000019 magnetization + augmentation part 0.6233348 magnetization + + Broyden mixing: + rms(total) = 0.13098E+02 rms(broyden)= 0.13096E+02 + rms(prec ) = 0.13181E+02 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -37.44799793 + -Hartree energ DENC = -413.90157357 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 38.42766494 + PAW double counting = 47624.40864185 -47635.50735533 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -171.55370949 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.82917220 eV + + energy without entropy = -14.84076801 energy(sigma->0) = -14.83303747 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 3( 2) --------------------------------------- + + + POTLOK: cpu time 0.22: real time 0.22 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.10: real time 0.10 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.35: real time 0.35 + + eigenvalue-minimisations : 36 + total energy-change (2. order) :-0.4012008E+01 (-0.1013130E+02) + number of electron 10.0000022 magnetization + augmentation part 0.6412150 magnetization + + Broyden mixing: + rms(total) = 0.84987E+01 rms(broyden)= 0.84986E+01 + rms(prec ) = 0.86005E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.7371 + 2.7371 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -37.44799793 + -Hartree energ DENC = -409.65514824 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 37.35235844 + PAW double counting = 20161.83908790 -20169.03122851 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -182.64340904 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -18.84118003 eV + + energy without entropy = -18.85277584 energy(sigma->0) = -18.84504530 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 3( 3) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.33: real time 0.33 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.3874312E+01 (-0.1272735E+02) + number of electron 10.0000000 magnetization + augmentation part 0.1860954 magnetization + + Broyden mixing: + rms(total) = 0.23629E+01 rms(broyden)= 0.23606E+01 + rms(prec ) = 0.38819E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5856 + 2.6701 0.5010 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -37.44799793 + -Hartree energ DENC = -465.89536790 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 40.10188557 + PAW double counting = 550.24143536 -552.40444865 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -138.05615548 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -22.71549170 eV + + energy without entropy = -22.72708751 energy(sigma->0) = -22.71935697 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 3( 4) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.09: real time 0.09 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.34: real time 0.34 + + eigenvalue-minimisations : 32 + total energy-change (2. order) : 0.9673983E+01 (-0.6197455E+01) + number of electron 10.0000016 magnetization + augmentation part 0.5045130 magnetization + + Broyden mixing: + rms(total) = 0.64212E+00 rms(broyden)= 0.63893E+00 + rms(prec ) = 0.80630E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3040 + 2.5461 0.7975 0.5684 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -37.44799793 + -Hartree energ DENC = -447.18318037 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.11030649 + PAW double counting = 489.93239851 -491.84398597 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -146.35420718 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -13.04150910 eV + + energy without entropy = -13.05310491 energy(sigma->0) = -13.04537437 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 3( 5) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.11: real time 0.11 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.04: real time 0.04 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.36: real time 0.36 + + eigenvalue-minimisations : 32 + total energy-change (2. order) :-0.1329339E+00 (-0.4871819E+00) + number of electron 10.0000018 magnetization + augmentation part 0.5746159 magnetization + + Broyden mixing: + rms(total) = 0.17617E+00 rms(broyden)= 0.17480E+00 + rms(prec ) = 0.28857E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2140 + 2.5248 0.8943 0.8943 0.5424 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -37.44799793 + -Hartree energ DENC = -446.19350795 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 38.83860495 + PAW double counting = 604.92791819 -607.07229330 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -146.97232432 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -13.17444302 eV + + energy without entropy = -13.18603883 energy(sigma->0) = -13.17830829 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 3( 6) --------------------------------------- + + + POTLOK: cpu time 0.22: real time 0.23 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.10: real time 0.10 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.37: real time 0.37 + + eigenvalue-minimisations : 32 + total energy-change (2. order) : 0.4171920E-01 (-0.2894108E-01) + number of electron 10.0000018 magnetization + augmentation part 0.5578328 magnetization + + Broyden mixing: + rms(total) = 0.87187E-01 rms(broyden)= 0.87139E-01 + rms(prec ) = 0.17509E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3722 + 2.4761 1.9715 0.5673 1.0483 0.7976 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -37.44799793 + -Hartree energ DENC = -450.21596151 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 38.93368151 + PAW double counting = 630.71377270 -632.94975774 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -142.91161819 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -13.13272381 eV + + energy without entropy = -13.14431963 energy(sigma->0) = -13.13658908 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 3( 7) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.33: real time 0.33 + + eigenvalue-minimisations : 24 + total energy-change (2. order) : 0.5627985E-02 (-0.1114427E-01) + number of electron 10.0000018 magnetization + augmentation part 0.5593185 magnetization + + Broyden mixing: + rms(total) = 0.49523E-01 rms(broyden)= 0.49518E-01 + rms(prec ) = 0.94836E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3841 + 2.5355 1.6690 1.6690 0.5605 0.9170 0.9534 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -37.44799793 + -Hartree energ DENC = -454.50806928 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.00418531 + PAW double counting = 633.30836171 -635.58536852 + entropy T*S EENTRO = 0.01159582 + eigenvalues EBANDS = -138.64336448 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -13.12709583 eV + + energy without entropy = -13.13869165 energy(sigma->0) = -13.13096110 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 3( 8) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.08: real time 0.08 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.34: real time 0.34 + + eigenvalue-minimisations : 28 + total energy-change (2. order) :-0.9784396E-02 (-0.4936048E-02) + number of electron 10.0000018 magnetization + augmentation part 0.5661251 magnetization + + Broyden mixing: + rms(total) = 0.26812E-01 rms(broyden)= 0.26720E-01 + rms(prec ) = 0.55959E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4842 + 2.5874 2.2220 2.2220 0.5598 0.8772 0.8772 1.0441 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -37.44799793 + -Hartree energ DENC = -455.17841729 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.00190892 + PAW double counting = 623.54596645 -625.81542993 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -137.98806779 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -13.13688023 eV + + energy without entropy = -13.14847604 energy(sigma->0) = -13.14074550 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 3( 9) --------------------------------------- + + + POTLOK: cpu time 0.22: real time 0.22 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.08: real time 0.08 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.34: real time 0.34 + + eigenvalue-minimisations : 28 + total energy-change (2. order) :-0.1377780E-01 (-0.6531204E-03) + number of electron 10.0000018 magnetization + augmentation part 0.5648834 magnetization + + Broyden mixing: + rms(total) = 0.18880E-01 rms(broyden)= 0.18877E-01 + rms(prec ) = 0.31256E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6439 + 4.1203 2.5172 0.5605 1.5259 1.5259 0.8707 1.0154 1.0154 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -37.44799793 + -Hartree energ DENC = -456.70291777 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.04298414 + PAW double counting = 619.17515483 -621.44193135 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -136.52110729 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -13.15065803 eV + + energy without entropy = -13.16225384 energy(sigma->0) = -13.15452330 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 3( 10) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.10: real time 0.10 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.04: real time 0.04 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.36: real time 0.36 + + eigenvalue-minimisations : 32 + total energy-change (2. order) :-0.5736472E-02 (-0.7057700E-03) + number of electron 10.0000018 magnetization + augmentation part 0.5612842 magnetization + + Broyden mixing: + rms(total) = 0.65331E-02 rms(broyden)= 0.64877E-02 + rms(prec ) = 0.12591E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.7262 + 4.5060 2.3198 2.3198 1.7716 0.5605 1.2742 0.9756 0.9756 0.8327 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -37.44799793 + -Hartree energ DENC = -457.30929170 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.06065754 + PAW double counting = 619.76590837 -622.03052943 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -135.94029870 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -13.15639450 eV + + energy without entropy = -13.16799031 energy(sigma->0) = -13.16025977 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 3( 11) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.33: real time 0.33 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.5603257E-02 (-0.1156490E-03) + number of electron 10.0000018 magnetization + augmentation part 0.5613417 magnetization + + Broyden mixing: + rms(total) = 0.68653E-02 rms(broyden)= 0.68643E-02 + rms(prec ) = 0.95770E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8025 + 4.7590 3.2812 2.4836 1.7673 0.5605 1.2220 1.2220 0.9430 0.9430 0.8438 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -37.44799793 + -Hartree energ DENC = -457.19407888 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.04717728 + PAW double counting = 617.39348576 -619.64757416 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -136.05816717 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -13.16199775 eV + + energy without entropy = -13.17359357 energy(sigma->0) = -13.16586303 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 3( 12) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.09: real time 0.09 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.04: real time 0.04 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.35: real time 0.35 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.1340526E-02 (-0.6094822E-04) + number of electron 10.0000018 magnetization + augmentation part 0.5622613 magnetization + + Broyden mixing: + rms(total) = 0.17463E-02 rms(broyden)= 0.17383E-02 + rms(prec ) = 0.26367E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8675 + 5.1470 3.5214 2.4924 1.8684 1.8684 0.5605 1.2135 0.8601 1.0124 1.0124 + 0.9859 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -37.44799793 + -Hartree energ DENC = -457.05947713 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.03835764 + PAW double counting = 619.76842353 -622.02503477 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -136.18276697 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -13.16333828 eV + + energy without entropy = -13.17493409 energy(sigma->0) = -13.16720355 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 3( 13) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.08: real time 0.08 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.34: real time 0.34 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.2890543E-03 (-0.6930109E-05) + number of electron 10.0000018 magnetization + augmentation part 0.5622919 magnetization + + Broyden mixing: + rms(total) = 0.15511E-02 rms(broyden)= 0.15503E-02 + rms(prec ) = 0.23384E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8994 + 5.4630 3.8046 2.4770 2.4770 1.7964 0.5605 1.2568 1.2568 0.9463 0.9463 + 0.8549 0.9530 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -37.44799793 + -Hartree energ DENC = -457.06963031 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.03913575 + PAW double counting = 619.25151138 -621.51078094 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -136.17102263 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -13.16362734 eV + + energy without entropy = -13.17522315 energy(sigma->0) = -13.16749261 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 3( 14) --------------------------------------- + + + POTLOK: cpu time 0.22: real time 0.22 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.08: real time 0.08 + DOS: cpu time 0.00: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.30: real 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11.710646 + 3.25000 3.25000 4.52837 0.000000 -0.000000 -11.710646 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.007858 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -13.18751107 eV + + energy without entropy= -13.19910688 energy(sigma->0) = -13.19137634 + + d Force = 0.2377868E-01[ 0.237E-01, 0.238E-01] d Energy = 0.2382349E-01-0.448E-04 + d Force =-0.3726821E+00[-0.373E+00,-0.372E+00] d Ewald =-0.3726817E+00-0.423E-06 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.05: real time 0.05 + FEWALD executed in parallel + FEWALD: cpu time 0.00: real time 0.00 + ORTHCH: cpu time 0.00: real time 0.00 + LOOP+: cpu time 1.29: real time 1.29 + + +----------------------------------------- Iteration 5( 1) --------------------------------------- + + + POTLOK: cpu time 0.22: real time 0.22 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.09: real time 0.09 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.35: real time 0.35 + + eigenvalue-minimisations : 24 + total energy-change (2. order) : 0.1521239E+02 (-0.8526705E+02) + number of electron 10.0000027 magnetization + augmentation part 0.9523560 magnetization + + Broyden mixing: + rms(total) = 0.11098E+01 rms(broyden)= 0.10996E+01 + rms(prec ) = 0.13942E+01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 143.75684113 + -Hartree energ DENC = -543.34403881 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 41.69279225 + PAW double counting = 620.09861959 -622.35835084 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -218.56613570 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = 2.02488496 eV + + energy without entropy = 2.01328915 energy(sigma->0) = 2.02101969 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 5( 2) --------------------------------------- + + + POTLOK: cpu time 0.23: real time 0.23 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.09: real time 0.09 + DOS: cpu time 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rms(broyden)= 0.36101E+00 + rms(prec ) = 0.40190E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3456 + 1.2334 1.4577 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 143.75684113 + -Hartree energ DENC = -585.75142975 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 43.93293361 + PAW double counting = 1348.20725056 -1351.81842530 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -175.50554497 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = 3.56678262 eV + + energy without entropy = 3.55518681 energy(sigma->0) = 3.56291735 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 5( 4) 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+ MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.33: real time 0.33 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.2467703E-02 (-0.3128234E-03) + number of electron 10.0000027 magnetization + augmentation part 0.9266444 magnetization + + Broyden mixing: + rms(total) = 0.57793E-02 rms(broyden)= 0.57765E-02 + rms(prec ) = 0.14776E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5161 + 2.2680 2.2680 1.5582 1.0125 1.0125 0.9771 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 143.75684113 + -Hartree energ DENC = -590.28325969 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 44.17227621 + PAW double counting = 1822.88379369 -1826.65482834 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -170.99807196 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = 3.62190839 eV + + energy without entropy = 3.61031258 energy(sigma->0) = 3.61804312 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 5( 8) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.08: real time 0.08 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.32: real time 0.32 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.5058683E-02 (-0.1173301E-03) + number of electron 10.0000027 magnetization + augmentation part 0.9269399 magnetization + + Broyden mixing: + rms(total) = 0.63046E-02 rms(broyden)= 0.63041E-02 + rms(prec ) = 0.86938E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.7056 + 3.6029 2.3281 1.6331 1.3775 0.9405 1.0285 1.0285 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 143.75684113 + -Hartree energ DENC = -590.23797542 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 44.16962605 + PAW double counting = 1807.82892170 -1811.59429178 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -171.05142932 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = 3.61684970 eV + + energy without entropy = 3.60525389 energy(sigma->0) = 3.61298443 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 5( 9) --------------------------------------- + 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(2. order) :-0.9237518E-03 (-0.1299917E-04) + number of electron 10.0000027 magnetization + augmentation part 0.9267372 magnetization + + Broyden mixing: + rms(total) = 0.65667E-03 rms(broyden)= 0.65608E-03 + rms(prec ) = 0.10791E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9465 + 5.4750 2.7309 2.1787 1.7151 1.4105 1.0397 1.0397 0.9642 0.9642 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 143.75684113 + -Hartree energ DENC = -590.30392933 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 44.17256042 + PAW double counting = 1813.58606670 -1817.35657909 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -170.98564358 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = 3.61447360 eV + + energy without entropy = 3.60287779 energy(sigma->0) = 3.61060833 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 5( 11) --------------------------------------- + + + POTLOK: cpu time 0.23: real time 0.23 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.14: real time 0.14 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.40: real time 0.40 + + eigenvalue-minimisations : 36 + total energy-change (2. order) :-0.1024450E-03 (-0.1229940E-05) + number of electron 10.0000027 magnetization + augmentation part 0.9267440 magnetization + + Broyden mixing: + rms(total) = 0.48544E-03 rms(broyden)= 0.48536E-03 + rms(prec ) = 0.68324E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9408 + 5.5392 2.8345 2.1447 2.1447 1.6443 1.0963 0.9776 0.9776 1.0248 1.0248 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 143.75684113 + -Hartree energ DENC = -590.27704046 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 44.17141531 + PAW double counting = 1814.20048557 -1817.97088358 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -171.01160415 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = 3.61437116 eV + + energy without entropy = 3.60277535 energy(sigma->0) = 3.61050589 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 5( 12) --------------------------------------- + + + POTLOK: cpu time 0.22: real time 0.22 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.08: real time 0.08 + DOS: cpu time 0.00: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.30: real time 0.30 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.7403733E-04 (-0.1314508E-05) + number of electron 10.0000027 magnetization + augmentation part 0.9267440 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 143.75684113 + -Hartree energ DENC = -590.26135641 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 44.17087684 + PAW double counting = 1814.81531789 -1818.58572134 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -171.02681834 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = 3.61429712 eV + + energy without entropy = 3.60270131 energy(sigma->0) = 3.61043185 + + 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+-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = 3.61429712 eV + + energy without entropy= 3.60270131 energy(sigma->0) = 3.61043185 + + d Force =-0.4218063E+02[-0.910E+02, 0.663E+01] d Energy =-0.1680181E+02-0.254E+02 + d Force =-0.2080515E+03[-0.312E+03,-0.104E+03] d Ewald =-0.1808322E+03-0.272E+02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.05: real time 0.05 + FEWALD executed in parallel + FEWALD: cpu time 0.00: real time 0.00 + ORTHCH: cpu time 0.00: real time 0.00 + LOOP+: cpu time 4.82: real time 4.82 + + +----------------------------------------- Iteration 6( 1) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.33: real time 0.33 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.2016219E+02 (-0.7770567E+02) + number of electron 10.0000001 magnetization + augmentation part 0.5217006 magnetization + + Broyden mixing: + rms(total) = 0.14216E+01 rms(broyden)= 0.14178E+01 + rms(prec ) = 0.18096E+01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -29.78583160 + -Hartree energ DENC = -496.77168529 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 41.19705422 + PAW double counting = 1814.98090527 -1818.75136272 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -108.16205751 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -16.54782028 eV + + energy without entropy = -16.55941609 energy(sigma->0) = -16.55168555 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 6( 2) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.10: real time 0.10 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.35: real time 0.35 + + eigenvalue-minimisations : 36 + total energy-change (2. order) : 0.2354147E+01 (-0.1690575E+01) + number of electron 10.0000003 magnetization + augmentation part 0.5869422 magnetization + + Broyden mixing: + rms(total) = 0.67861E+00 rms(broyden)= 0.67769E+00 + rms(prec ) = 0.83227E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4323 + 1.4323 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -29.78583160 + -Hartree energ DENC = -472.24612532 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.74312178 + PAW double counting = 1241.85243093 -1244.88040399 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -129.62202253 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.19367339 eV + + energy without entropy = -14.20526920 energy(sigma->0) = -14.19753866 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 6( 3) --------------------------------------- + + + POTLOK: cpu time 0.20: real time 0.20 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.09: real time 0.09 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.33: real time 0.33 + + eigenvalue-minimisations : 32 + total energy-change (2. order) : 0.4669044E+00 (-0.4446791E+00) + number of electron 10.0000001 magnetization + augmentation part 0.5293919 magnetization + + Broyden mixing: + rms(total) = 0.38609E+00 rms(broyden)= 0.38578E+00 + rms(prec ) = 0.50841E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2725 + 1.8791 0.6660 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -29.78583160 + -Hartree energ DENC = -467.09080779 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.45627491 + PAW double counting = 894.23804019 -896.82509191 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -134.46451012 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -13.72676898 eV + + energy without entropy = -13.73836479 energy(sigma->0) = -13.73063425 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 6( 4) --------------------------------------- + + + POTLOK: cpu time 0.20: real time 0.20 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.31: real time 0.31 + + eigenvalue-minimisations : 24 + total energy-change (2. order) : 0.1181852E+00 (-0.1198185E+00) + number of electron 10.0000002 magnetization + augmentation part 0.5783472 magnetization + + Broyden mixing: + rms(total) = 0.19583E+00 rms(broyden)= 0.19567E+00 + rms(prec ) = 0.20938E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3514 + 2.3913 1.1090 0.5541 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -29.78583160 + -Hartree energ DENC = -462.93582414 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.23571488 + PAW double counting = 788.99352712 -791.39606752 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -138.46525984 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -13.60858377 eV + + energy without entropy = -13.62017958 energy(sigma->0) = -13.61244904 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 6( 5) --------------------------------------- + + + POTLOK: cpu time 0.20: real time 0.20 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.31: real time 0.31 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.9767578E-02 (-0.5404517E-02) + number of electron 10.0000002 magnetization + augmentation part 0.5790020 magnetization + + Broyden mixing: + rms(total) = 0.49980E-01 rms(broyden)= 0.49947E-01 + rms(prec ) = 0.65662E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3655 + 2.3972 1.5462 0.9515 0.5673 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -29.78583160 + -Hartree energ DENC = -462.81070082 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.22980166 + PAW double counting = 672.62196453 -674.90460147 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -138.71414099 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -13.61835135 eV + + energy without entropy = -13.62994716 energy(sigma->0) = -13.62221662 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 6( 6) --------------------------------------- + + + POTLOK: cpu time 0.20: real time 0.20 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.31: real time 0.31 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.1596624E-03 (-0.1066702E-02) + number of electron 10.0000002 magnetization + augmentation part 0.5761801 magnetization + + Broyden mixing: + rms(total) = 0.12241E-01 rms(broyden)= 0.12199E-01 + rms(prec ) = 0.21548E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4184 + 2.4495 1.9476 0.5672 1.2259 0.9021 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -29.78583160 + -Hartree energ DENC = -463.69010303 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.27228713 + PAW double counting = 653.92896930 -656.20924735 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -137.87974281 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -13.61851101 eV + + energy without entropy = -13.63010682 energy(sigma->0) = -13.62237628 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 6( 7) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.32: real time 0.32 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.1473123E-02 (-0.1582800E-03) + number of electron 10.0000002 magnetization + augmentation part 0.5754067 magnetization + + Broyden mixing: + rms(total) = 0.58311E-02 rms(broyden)= 0.58255E-02 + rms(prec ) = 0.13058E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4479 + 2.5868 1.7717 1.7717 0.5653 0.9339 1.0583 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -29.78583160 + -Hartree energ DENC = -463.81256739 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.27362757 + PAW double counting = 648.24281245 -650.52530771 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -137.75787481 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -13.61998413 eV + + energy without entropy = -13.63157994 energy(sigma->0) = -13.62384940 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 6( 8) --------------------------------------- + + + POTLOK: cpu time 0.22: real time 0.22 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.09: real time 0.09 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.34: real time 0.35 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.1492084E-02 (-0.1092877E-03) + number of electron 10.0000002 magnetization + augmentation part 0.5765372 magnetization + + Broyden mixing: + rms(total) = 0.46332E-02 rms(broyden)= 0.46274E-02 + rms(prec ) = 0.87702E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6191 + 3.2713 2.4989 0.5652 1.5370 1.5370 0.9622 0.9622 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -29.78583160 + -Hartree energ DENC = -463.48727809 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.25275024 + PAW double counting = 647.01150684 -649.29314666 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -138.06463429 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -13.62147621 eV + + energy without entropy = -13.63307203 energy(sigma->0) = -13.62534148 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 6( 9) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.32: real time 0.32 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.1291341E-02 (-0.5197164E-04) + number of electron 10.0000002 magnetization + augmentation part 0.5759873 magnetization + + Broyden mixing: + rms(total) = 0.15167E-02 rms(broyden)= 0.15139E-02 + rms(prec ) = 0.22855E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.7078 + 4.1019 2.5284 1.7590 1.7590 0.5652 0.9790 0.9790 0.9908 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -29.78583160 + -Hartree energ DENC = -463.54123851 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.25377871 + PAW double counting = 648.67091584 -650.95745620 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -138.00809315 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -13.62276756 eV + + energy without entropy = -13.63436337 energy(sigma->0) = -13.62663283 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 6( 10) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.32: real time 0.32 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.1940318E-03 (-0.4584950E-05) + number of electron 10.0000002 magnetization + augmentation part 0.5757423 magnetization + + Broyden mixing: + rms(total) = 0.83659E-03 rms(broyden)= 0.83430E-03 + rms(prec ) = 0.12628E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8142 + 4.2990 2.9504 2.4612 1.5716 1.5716 0.5652 0.9351 0.9868 0.9868 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -29.78583160 + -Hartree energ DENC = -463.56025386 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.25533890 + PAW double counting = 648.69165370 -650.97661134 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -137.99241472 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -13.62296159 eV + + energy without entropy = -13.63455740 energy(sigma->0) = -13.62682686 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 6( 11) --------------------------------------- + + + POTLOK: cpu time 0.23: real time 0.23 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.08: real time 0.08 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.35: real time 0.35 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.1093666E-03 (-0.1925171E-05) + number of electron 10.0000002 magnetization + augmentation part 0.5758430 magnetization + + Broyden mixing: + rms(total) = 0.34894E-03 rms(broyden)= 0.34879E-03 + rms(prec ) = 0.47230E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8910 + 5.7258 2.8191 2.4814 1.7042 1.7042 0.5652 0.9586 0.9586 0.9967 0.9967 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -29.78583160 + -Hartree energ DENC = -463.54646902 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.25452870 + PAW double counting = 648.70289573 -650.98614883 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -138.00720328 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -13.62307095 eV + + energy without entropy = -13.63466676 energy(sigma->0) = -13.62693622 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 6( 12) --------------------------------------- + + + POTLOK: cpu time 0.24: real time 0.24 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.10: real time 0.10 + DOS: cpu time 0.00: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.34: real time 0.34 + + eigenvalue-minimisations : 28 + total energy-change (2. order) :-0.1145528E-04 (-0.1128670E-06) + number of electron 10.0000002 magnetization + augmentation part 0.5758430 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -29.78583160 + -Hartree energ DENC = -463.54852845 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.25447134 + PAW double counting = 648.61060535 -650.89375774 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -138.00519865 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -13.62308241 eV + + energy without entropy = -13.63467822 energy(sigma->0) = -13.62694768 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 0.6991 0.7215 + (the norm of the test charge is 1.0000) + 1 -62.0469 2 -82.4933 + + 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time 0.00 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 1.34314 1.34314 1.34314 + Ewald -83.70838 -83.70838 137.63097 -0.00000 -0.00000 -0.00000 + Hartree 130.57072 130.57072 202.41597 -0.00000 -0.00000 -0.00000 + E(xc) -42.78200 -42.78200 -41.73421 0.00000 -0.00000 -0.00000 + Local -180.40957 -180.40957 -463.42044 -0.00000 0.00000 -0.00000 + n-local -16.43825 -16.43825 -24.82147 -0.00000 0.00000 -0.00000 + augment 6.04091 6.04091 5.94355 0.00000 0.00000 -0.00000 + Kinetic 184.60920 184.60923 167.67355 0.00000 0.00000 0.00000 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total -0.77421 -0.77421 -14.96893 0.00000 0.00000 0.00000 + in kB -3.81288 -3.81288 -73.71977 0.00000 0.00000 0.00000 + external pressure = -27.12 kB Pullay stress = 0.00 kB + + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 400.00 + volume of cell : 325.33 + direct lattice vectors reciprocal lattice vectors + 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 + 0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 + 0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130 + + length of vectors + 6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + 0.745E-13 -.372E-12 0.179E+03 -.715E-16 0.494E-17 -.195E+03 0.000E+00 -.404E-27 0.268E+02 -.185E-13 -.118E-13 -.171E-02 + 0.318E-12 0.748E-12 -.158E+03 0.112E-15 0.121E-15 0.195E+03 0.000E+00 0.000E+00 -.480E+02 -.446E-13 -.495E-13 0.252E-02 + ----------------------------------------------------------------------------------------------- + 0.392E-12 0.375E-12 0.212E+02 0.402E-16 0.126E-15 0.000E+00 0.000E+00 -.404E-27 -.212E+02 -.631E-13 -.613E-13 0.809E-03 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 3.25000 3.25000 3.19085 0.000000 -0.000000 10.891790 + 3.25000 3.25000 4.50915 0.000000 0.000000 -10.891790 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000397 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -13.62308241 eV + + energy without entropy= -13.63467822 energy(sigma->0) = -13.62694768 + + d Force = 0.3953217E+02[-0.575E+01, 0.848E+02] d Energy = 0.1723738E+02 0.223E+02 + d Force = 0.1968905E+03[ 0.103E+03, 0.291E+03] d Ewald = 0.1735427E+03 0.233E+02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.05: real time 0.05 + FEWALD executed in parallel + FEWALD: cpu time 0.00: real time 0.00 + ORTHCH: cpu time 0.00: real time 0.00 + LOOP+: cpu time 4.56: real time 4.57 + + +----------------------------------------- Iteration 7( 1) --------------------------------------- + + + POTLOK: cpu time 0.23: real time 0.23 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.08: real time 0.08 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.36: real time 0.36 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.6924291E+00 (-0.1735346E+02) + number of electron 10.0000020 magnetization + augmentation part 0.6850302 magnetization + + Broyden mixing: + rms(total) = 0.67183E+00 rms(broyden)= 0.67075E+00 + rms(prec ) = 0.75635E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 34.98992933 + -Hartree energ DENC = -501.90381509 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 40.34533397 + PAW double counting = 648.57598744 -650.85941669 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -166.20867635 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.31550006 eV + + energy without entropy = -14.32709587 energy(sigma->0) = -14.31936533 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 7( 2) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.32: real time 0.32 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.8273147E-01 (-0.4463671E+00) + number of electron 10.0000021 magnetization + augmentation part 0.7272860 magnetization + + Broyden mixing: + rms(total) = 0.27415E+00 rms(broyden)= 0.27400E+00 + rms(prec ) = 0.36328E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9962 + 0.9962 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 34.98992933 + -Hartree energ DENC = -507.01642180 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 40.65676785 + PAW double counting = 853.32982638 -855.71627632 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -161.38721431 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.39823152 eV + + energy without entropy = -14.40982733 energy(sigma->0) = -14.40209679 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 7( 3) --------------------------------------- + + + POTLOK: cpu time 0.22: real time 0.22 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.09: real time 0.09 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.34: real time 0.34 + + eigenvalue-minimisations : 32 + total energy-change (2. order) : 0.1450647E+00 (-0.3357409E-01) + number of electron 10.0000021 magnetization + augmentation part 0.7095331 magnetization + + Broyden mixing: + rms(total) = 0.12171E+00 rms(broyden)= 0.12165E+00 + rms(prec ) = 0.15777E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3412 + 0.8900 1.7925 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 34.98992933 + -Hartree energ DENC = -512.95604451 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 40.98609804 + PAW double counting = 916.50295028 -919.03264732 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -155.48860993 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.25316678 eV + + energy without entropy = -14.26476259 energy(sigma->0) = -14.25703205 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 7( 4) --------------------------------------- + + + POTLOK: cpu time 0.20: real time 0.20 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.09: real time 0.09 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.33: real time 0.33 + + eigenvalue-minimisations : 32 + total energy-change (2. order) : 0.2412618E-01 (-0.1253171E-01) + number of electron 10.0000021 magnetization + augmentation part 0.7040720 magnetization + + Broyden mixing: + rms(total) = 0.35603E-01 rms(broyden)= 0.35562E-01 + rms(prec ) = 0.46417E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3647 + 1.9739 1.0100 1.1101 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 34.98992933 + -Hartree energ DENC = -516.27173347 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 41.17318743 + PAW double counting = 993.67094945 -996.29049280 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -152.24603788 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.22904060 eV + + energy without entropy = -14.24063641 energy(sigma->0) = -14.23290587 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 7( 5) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.32: real time 0.32 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.7301742E-03 (-0.2986607E-03) + number of electron 10.0000021 magnetization + augmentation part 0.7052845 magnetization + + Broyden mixing: + rms(total) = 0.16474E-01 rms(broyden)= 0.16467E-01 + rms(prec ) = 0.24258E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4887 + 2.4253 0.9259 1.1810 1.4226 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 34.98992933 + -Hartree energ DENC = -515.82530708 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 41.15062908 + PAW double counting = 1014.69767612 -1017.31568350 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -152.67217208 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.22977077 eV + + energy without entropy = -14.24136658 energy(sigma->0) = -14.23363604 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 7( 6) --------------------------------------- + + + POTLOK: cpu time 0.23: real time 0.23 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.34: real time 0.34 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.1658459E-02 (-0.5577058E-04) + number of electron 10.0000021 magnetization + augmentation part 0.7048528 magnetization + + Broyden mixing: + rms(total) = 0.39001E-02 rms(broyden)= 0.38971E-02 + rms(prec ) = 0.10272E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4134 + 2.4358 1.6771 0.9567 0.9985 0.9985 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 34.98992933 + -Hartree energ DENC = -515.72548989 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 41.14819503 + PAW double counting = 1034.13097450 -1036.75070440 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -152.76949115 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.23142923 eV + + energy without entropy = -14.24302504 energy(sigma->0) = -14.23529450 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 7( 7) --------------------------------------- + + + POTLOK: cpu time 0.20: real time 0.20 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.31: real time 0.31 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.8301269E-03 (-0.3002574E-04) + number of electron 10.0000021 magnetization + augmentation part 0.7054478 magnetization + + Broyden mixing: + rms(total) = 0.28075E-02 rms(broyden)= 0.28051E-02 + rms(prec ) = 0.74170E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5990 + 2.8829 2.2786 1.6195 0.9075 0.9075 0.9980 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 34.98992933 + -Hartree energ DENC = -515.61166168 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 41.14236620 + PAW double counting = 1033.86932489 -1036.48618436 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -152.88119109 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.23225936 eV + + energy without entropy = -14.24385517 energy(sigma->0) = -14.23612463 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 7( 8) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.32: real time 0.32 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.1996961E-02 (-0.3718579E-04) + number of electron 10.0000021 magnetization + augmentation part 0.7052399 magnetization + + Broyden mixing: + rms(total) = 0.12216E-02 rms(broyden)= 0.12204E-02 + rms(prec ) = 0.23445E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.7286 + 3.8779 2.4686 1.4867 1.4867 0.9087 0.9087 0.9629 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 34.98992933 + -Hartree energ DENC = -515.68675131 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 41.14750306 + PAW double counting = 1032.70498372 -1035.32150813 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -152.81357034 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.23425632 eV + + energy without entropy = -14.24585213 energy(sigma->0) = -14.23812159 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 7( 9) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.09: real time 0.09 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.34: real time 0.34 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.5248651E-03 (-0.5178427E-05) + number of electron 10.0000021 magnetization + augmentation part 0.7053738 magnetization + + Broyden mixing: + rms(total) = 0.65782E-03 rms(broyden)= 0.65725E-03 + rms(prec ) = 0.11631E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9751 + 5.2902 2.7395 2.3580 1.6185 1.0417 0.9642 0.8945 0.8945 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 34.98992933 + -Hartree energ DENC = -515.65537307 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 41.14548318 + PAW double counting = 1031.85169164 -1034.46797082 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -152.84369880 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.23478118 eV + + energy without entropy = -14.24637700 energy(sigma->0) = -14.23864645 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 7( 10) 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34.98992933 + -Hartree energ DENC = -515.65866887 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 41.14541860 + PAW double counting = 1031.90454417 -1034.52174080 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -152.83964483 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.23500506 eV + + energy without entropy = -14.24660087 energy(sigma->0) = -14.23887033 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 7( 11) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.29: real time 0.29 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.4194635E-04 (-0.7119507E-06) + number of electron 10.0000021 magnetization + augmentation part 0.7053244 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 34.98992933 + -Hartree energ DENC = -515.65309639 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 41.14535196 + PAW double counting = 1032.08714342 -1034.70446055 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -152.84507213 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.23504700 eV + + energy without entropy = -14.24664281 energy(sigma->0) = -14.23891227 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 0.6991 0.7215 + (the norm of the test charge is 1.0000) + 1 -61.0186 2 -83.6158 + + + + E-fermi : -8.2460 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on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 1.34314 1.34314 1.34314 + Ewald -82.58277 -82.58277 200.15548 0.00000 0.00000 0.00000 + Hartree 151.07089 151.07089 213.49218 -0.00000 -0.00000 -0.00000 + E(xc) -44.76901 -44.76901 -43.64714 -0.00000 -0.00000 0.00000 + Local -207.24539 -207.24539 -510.82166 -0.00000 0.00000 -0.00000 + n-local -19.75900 -19.75900 -32.28666 0.00000 0.00000 -0.00000 + augment 6.40931 6.40931 4.96587 0.00000 0.00000 0.00000 + Kinetic 194.73893 194.73892 180.87726 -0.00000 -0.00000 0.00000 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total -0.79390 -0.79390 14.07847 0.00000 0.00000 0.00000 + in kB -3.90985 -3.90985 69.33435 0.00000 0.00000 0.00000 + external pressure = 20.50 kB Pullay stress = 0.00 kB + + + VOLUME and BASIS-vectors are 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----------------------------------------------------------------------------------------------- + 0.410E-12 0.756E-12 0.384E+02 0.402E-16 0.126E-15 0.000E+00 0.000E+00 0.969E-26 -.384E+02 -.545E-13 -.779E-13 -.259E-02 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 3.25000 3.25000 3.32277 0.000000 -0.000000 -14.025711 + 3.25000 3.25000 4.37723 0.000000 0.000000 14.025711 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.003767 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -14.23504700 eV + + energy without entropy= -14.24664281 energy(sigma->0) = -14.23891227 + + d Force =-0.4134080E+00[-0.370E+01, 0.287E+01] d Energy = 0.6119646E+00-0.103E+01 + d Force =-0.6641515E+02[-0.813E+02,-0.515E+02] d Ewald =-0.6477576E+02-0.164E+01 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.20: real time 0.20 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.05: real time 0.05 + FEWALD executed in parallel + FEWALD: cpu time 0.00: real time 0.00 + ORTHCH: cpu time 0.00: real time 0.00 + LOOP+: cpu time 4.17: real time 4.17 + + +----------------------------------------- Iteration 8( 1) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.31: real time 0.31 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.5269462E+00 (-0.5857027E+01) + number of electron 10.0000017 magnetization + augmentation part 0.6233324 magnetization + + Broyden mixing: + rms(total) = 0.33642E+00 rms(broyden)= 0.33555E+00 + rms(prec ) = 0.42232E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -5.03945245 + -Hartree energ DENC = -492.25512089 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 40.44527518 + PAW double counting = 1032.07855974 -1034.69574188 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -136.04062826 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.76195123 eV + + energy without entropy = -14.77354704 energy(sigma->0) = -14.76581650 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 8( 2) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.08: real time 0.08 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.32: real time 0.32 + + eigenvalue-minimisations : 24 + total energy-change (2. order) : 0.1092618E+00 (-0.9328840E-01) + number of electron 10.0000017 magnetization + augmentation part 0.6154486 magnetization + + Broyden mixing: + rms(total) = 0.15672E+00 rms(broyden)= 0.15657E+00 + rms(prec ) = 0.19515E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5714 + 1.5714 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -5.03945245 + -Hartree energ DENC = -487.61458212 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 40.17135099 + PAW double counting = 913.20773971 -915.72538385 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -140.39751905 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.65268942 eV + + energy without entropy = -14.66428523 energy(sigma->0) = -14.65655469 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 8( 3) --------------------------------------- + + + POTLOK: cpu time 0.20: real time 0.20 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.09: real time 0.09 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.34: real time 0.34 + + eigenvalue-minimisations : 32 + total energy-change (2. order) : 0.3685472E-01 (-0.1685020E-01) + number of electron 10.0000018 magnetization + augmentation part 0.6234403 magnetization + + Broyden mixing: + rms(total) = 0.47195E-01 rms(broyden)= 0.47101E-01 + rms(prec ) = 0.53172E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4766 + 1.0001 1.9532 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -5.03945245 + -Hartree energ DENC = -483.91980619 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.96515143 + PAW double counting = 820.73473489 -823.13222957 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -143.96939014 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.61583469 eV + + energy without entropy = -14.62743050 energy(sigma->0) = -14.61969996 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 8( 4) --------------------------------------- + + + POTLOK: cpu time 0.20: real time 0.20 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.32: real time 0.32 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.1066344E-02 (-0.4107013E-03) + number of electron 10.0000017 magnetization + augmentation part 0.6227994 magnetization + + Broyden mixing: + rms(total) = 0.24999E-01 rms(broyden)= 0.24985E-01 + rms(prec ) = 0.28877E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6336 + 1.0573 1.3384 2.5052 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -5.03945245 + -Hartree energ DENC = -483.87345866 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.96253216 + PAW double counting = 793.17937328 -795.56105546 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -144.02999726 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.61690103 eV + + energy without entropy = -14.62849685 energy(sigma->0) = -14.62076631 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 8( 5) --------------------------------------- + + + POTLOK: cpu time 0.20: real time 0.20 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.31: real time 0.31 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.1200282E-02 (-0.1053878E-03) + number of electron 10.0000018 magnetization + augmentation part 0.6235356 magnetization + + Broyden mixing: + rms(total) = 0.41618E-02 rms(broyden)= 0.41572E-02 + rms(prec ) = 0.85967E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4806 + 2.4317 1.5489 1.1249 0.8170 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -5.03945245 + -Hartree energ DENC = -483.99420864 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.96897228 + PAW double counting = 772.23298806 -774.60858160 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -143.92297632 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.61810132 eV + + energy without entropy = -14.62969713 energy(sigma->0) = -14.62196659 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 8( 6) --------------------------------------- + + + POTLOK: cpu time 0.20: real time 0.20 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.08: real time 0.08 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.32: real time 0.32 + + eigenvalue-minimisations : 28 + total energy-change (2. order) :-0.3460771E-03 (-0.2151341E-04) + number of electron 10.0000017 magnetization + augmentation part 0.6230883 magnetization + + Broyden mixing: + rms(total) = 0.21472E-02 rms(broyden)= 0.21437E-02 + rms(prec ) = 0.53593E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5406 + 2.1744 2.1744 1.5517 1.0449 0.7576 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -5.03945245 + -Hartree energ DENC = -484.07390873 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.97238061 + PAW double counting = 769.98098045 -772.35857913 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -143.84502550 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.61844739 eV + + energy without entropy = -14.63004321 energy(sigma->0) = -14.62231266 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 8( 7) --------------------------------------- + + + POTLOK: cpu time 0.20: real time 0.20 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.32: real time 0.32 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.7896141E-03 (-0.2046565E-04) + number of electron 10.0000017 magnetization + augmentation part 0.6232722 magnetization + + Broyden mixing: + rms(total) = 0.21459E-02 rms(broyden)= 0.21456E-02 + rms(prec ) = 0.33446E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5968 + 2.8730 2.4311 1.5582 1.0863 0.8957 0.7366 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -5.03945245 + -Hartree energ DENC = -484.04464321 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.96829983 + PAW double counting = 771.91546345 -774.29738639 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -143.86667559 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.61923701 eV + + energy without entropy = -14.63083282 energy(sigma->0) = -14.62310228 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 8( 8) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real 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atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.61938564 eV + + energy without entropy = -14.63098145 energy(sigma->0) = -14.62325091 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 8( 9) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.32: real time 0.32 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.1457625E-03 (-0.2202049E-05) + number of electron 10.0000017 magnetization + augmentation part 0.6230462 magnetization + + Broyden mixing: + rms(total) = 0.24495E-03 rms(broyden)= 0.24432E-03 + rms(prec ) = 0.44450E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8786 + 4.6161 2.4407 2.3639 1.6137 0.7439 1.2332 1.0085 1.0085 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = -5.03945245 + -Hartree energ DENC = -484.02118787 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 39.96720991 + PAW double counting = 770.71088935 -773.09108747 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -143.89106022 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.61953141 eV + + energy without entropy = -14.63112722 energy(sigma->0) = -14.62339668 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 8( 10) 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0.00001 -0.00000 0.00000 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total -0.77849 -0.77849 -7.27457 0.00000 0.00000 0.00000 + in kB -3.83393 -3.83393 -35.82616 0.00000 0.00000 0.00000 + external pressure = -14.50 kB Pullay stress = 0.00 kB + + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 400.00 + volume of cell : 325.33 + direct lattice vectors reciprocal lattice vectors + 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 + 0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 + 0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130 + + length of vectors + 6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + 0.684E-13 -.127E-12 0.213E+03 -.136E-15 0.270E-16 -.236E+03 -.808E-27 0.000E+00 0.279E+02 -.140E-13 -.149E-13 -.180E-02 + 0.321E-12 -.577E-12 -.186E+03 0.176E-15 0.994E-16 0.236E+03 0.305E-26 0.000E+00 -.554E+02 -.604E-13 -.592E-13 0.920E-02 + ----------------------------------------------------------------------------------------------- + 0.390E-12 -.705E-12 0.276E+02 0.402E-16 0.126E-15 0.000E+00 0.225E-26 0.000E+00 -.276E+02 -.744E-13 -.742E-13 0.740E-02 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 3.25000 3.25000 3.24852 0.000000 0.000000 5.494716 + 3.25000 3.25000 4.45148 0.000000 0.000000 -5.494716 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.002881 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -14.61958001 eV + + energy without entropy= -14.63117582 energy(sigma->0) = -14.62344528 + + d Force = 0.6334480E+00[-0.816E+00, 0.208E+01] d Energy = 0.3845330E+00 0.249E+00 + d Force = 0.4038062E+02[ 0.350E+02, 0.458E+02] d Ewald = 0.4002938E+02 0.351E+00 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.05: real time 0.05 + FEWALD executed in parallel + FEWALD: cpu time 0.00: real time 0.00 + ORTHCH: cpu time 0.00: real time 0.00 + LOOP+: cpu time 3.76: real time 3.76 + + +----------------------------------------- Iteration 9( 1) --------------------------------------- + + + POTLOK: cpu time 0.22: real time 0.22 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.32: real time 0.32 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.1587158E+00 (-0.1820758E+01) + number of electron 10.0000011 magnetization + augmentation part 0.6615403 magnetization + + Broyden mixing: + rms(total) = 0.20889E+00 rms(broyden)= 0.20849E+00 + rms(prec ) = 0.24243E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 16.37308278 + -Hartree energ DENC = -496.66619967 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 40.33367586 + PAW double counting = 770.67902022 -773.05869783 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -153.18428594 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.77824722 eV + + energy without entropy = -14.78984304 energy(sigma->0) = -14.78211250 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 2) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.32: real time 0.32 + + eigenvalue-minimisations : 24 + total energy-change (2. order) : 0.5865542E-02 (-0.4010422E-01) + number of electron 10.0000011 magnetization + augmentation part 0.6721374 magnetization + + Broyden mixing: + rms(total) = 0.86895E-01 rms(broyden)= 0.86828E-01 + rms(prec ) = 0.11291E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2055 + 1.2055 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 16.37308278 + -Hartree energ DENC = -498.70940379 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 40.45660085 + PAW double counting = 836.80633655 -839.22366618 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -151.22048924 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.77238168 eV + + energy without entropy = -14.78397749 energy(sigma->0) = -14.77624695 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 3) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.10: real time 0.10 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.35: real time 0.35 + + eigenvalue-minimisations : 36 + total energy-change (2. order) : 0.1438572E-01 (-0.4159709E-02) + number of electron 10.0000011 magnetization + augmentation part 0.6664692 magnetization + + Broyden mixing: + rms(total) = 0.33520E-01 rms(broyden)= 0.33487E-01 + rms(prec ) = 0.40959E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3705 + 0.9142 1.8268 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 16.37308278 + -Hartree energ DENC = -500.78059818 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 40.57169062 + PAW double counting = 871.05915045 -873.53157643 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -149.19490255 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.75799597 eV + + energy without entropy = -14.76959178 energy(sigma->0) = -14.76186124 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 4) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.08: real time 0.08 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.02: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.32: real time 0.32 + + eigenvalue-minimisations : 24 + total energy-change (2. order) : 0.8072213E-03 (-0.6146089E-03) + number of electron 10.0000011 magnetization + augmentation part 0.6665813 magnetization + + Broyden mixing: + rms(total) = 0.13363E-01 rms(broyden)= 0.13354E-01 + rms(prec ) = 0.16097E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3756 + 2.1232 1.0017 1.0017 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 16.37308278 + -Hartree energ DENC = -501.30148833 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 40.60115771 + PAW double counting = 893.43437738 -895.92574722 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -148.68372841 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.75718875 eV + + energy without entropy = -14.76878456 energy(sigma->0) = -14.76105402 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 5) --------------------------------------- + + + POTLOK: cpu time 0.22: real time 0.22 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.08: real time 0.08 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.33: real time 0.33 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.2124602E-03 (-0.3049464E-04) + number of electron 10.0000011 magnetization + augmentation part 0.6660776 magnetization + + Broyden mixing: + rms(total) = 0.64072E-02 rms(broyden)= 0.64049E-02 + rms(prec ) = 0.88358E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4599 + 2.4099 1.5841 1.0385 0.8072 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 16.37308278 + -Hartree energ DENC = -501.28464323 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 40.60048632 + PAW double counting = 901.03112944 -903.52474724 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -148.69786662 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.75740121 eV + + energy without entropy = -14.76899702 energy(sigma->0) = -14.76126648 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 6) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.08: real time 0.08 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.32: real time 0.32 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.2242908E-03 (-0.1187246E-04) + number of electron 10.0000011 magnetization + augmentation part 0.6663330 magnetization + + Broyden mixing: + rms(total) = 0.10959E-02 rms(broyden)= 0.10943E-02 + rms(prec ) = 0.30967E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5056 + 2.3662 1.9075 1.4473 1.0201 0.7869 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 16.37308278 + -Hartree energ DENC = -501.17539932 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 40.59509758 + PAW double counting = 907.42188785 -909.91436960 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -148.80308214 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.75762550 eV + + energy without entropy = -14.76922131 energy(sigma->0) = -14.76149077 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 9( 7) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.08: real time 0.08 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.33: real time 0.33 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.3413780E-03 (-0.2975456E-05) + number of 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864.79385608 -867.24391052 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -146.95440476 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.79324149 eV + + energy without entropy = -14.80483730 energy(sigma->0) = -14.79710676 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 10( 4) --------------------------------------- + + + POTLOK: cpu time 0.20: real time 0.20 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.28: real time 0.28 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.8546304E-04 (-0.2689403E-04) + number of electron 9.9999999 magnetization + augmentation part 0.6497727 magnetization + + Free energy of the ion-electron system (eV) 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----------------------------------------------------------------------------------------------- + 0.403E-12 -.988E-12 0.311E+02 0.402E-16 0.126E-15 0.000E+00 -.323E-26 0.404E-27 -.311E+02 -.767E-13 -.425E-13 -.313E-01 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 3.25000 3.25000 3.27553 -0.000000 0.000000 0.635669 + 3.25000 3.25000 4.42447 0.000000 0.000000 -0.635669 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.019002 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -14.79332695 eV + + energy without entropy= -14.80492276 energy(sigma->0) = -14.79719222 + + d Force = 0.3714717E-01[-0.193E-01, 0.936E-01] d Energy = 0.3507513E-01 0.207E-02 + d Force = 0.8071140E+01[ 0.785E+01, 0.829E+01] d Ewald = 0.8068224E+01 0.292E-02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.20: real time 0.20 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.05: real time 0.05 + FEWALD executed in parallel + FEWALD: cpu time 0.00: real time 0.00 + ORTHCH: cpu time 0.00: real time 0.00 + LOOP+: cpu time 1.85: real time 1.85 + + +----------------------------------------- Iteration 11( 1) --------------------------------------- + + + POTLOK: cpu time 0.20: real time 0.20 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.08: real time 0.08 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.03: real time 0.03 + MIXING: cpu time 0.01: real time 0.01 + -------------------------------------------- + LOOP: cpu time 0.32: real time 0.32 + + eigenvalue-minimisations : 24 + total energy-change (2. order) :-0.2033571E-02 (-0.6917786E-02) + number of electron 10.0000000 magnetization + augmentation part 0.6523831 magnetization + + Broyden mixing: + rms(total) = 0.12503E-01 rms(broyden)= 0.12477E-01 + rms(prec ) = 0.15002E-01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 9.65245981 + -Hartree energ DENC = -495.57279516 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 40.38240595 + PAW double counting = 853.44976316 -855.89462255 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -147.55764361 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.79527506 eV + + energy without entropy = -14.80687087 energy(sigma->0) = 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the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 9.65245981 + -Hartree energ DENC = -495.72579238 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 40.39134889 + PAW double counting = 857.50680398 -859.95468776 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -147.41056897 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.79527909 eV + + energy without entropy = -14.80687490 energy(sigma->0) = -14.79914436 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 11( 3) --------------------------------------- + + + POTLOK: cpu time 0.21: real time 0.21 + SETDIJ: cpu time 0.00: real time 0.00 + EDDAV: cpu time 0.07: real time 0.07 + DOS: cpu time 0.00: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.28: real time 0.28 + + eigenvalue-minimisations : 24 + total energy-change (2. order) : 0.3174200E-06 (-0.1816710E-04) + number of electron 10.0000000 magnetization + augmentation part 0.6528642 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 1.34314163 + Ewald energy TEWEN = 9.65245981 + -Hartree energ DENC = -495.84927049 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 40.39800632 + PAW double counting = 860.07209598 -862.52400352 + entropy T*S EENTRO = 0.01159581 + eigenvalues EBANDS = -147.28972420 + atomic energy EATOM = 579.39041991 + --------------------------------------------------- + free energy TOTEN = -14.79527877 eV + + energy without entropy = -14.80687458 energy(sigma->0) = -14.79914404 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 0.6991 0.7215 + (the norm of the test charge is 1.0000) + 1 -61.2897 2 -83.1316 + + + + E-fermi : -8.4502 XC(G=0): -1.7332 alpha+bet : -0.5383 + + + k-point 1 : 0.0000 0.0000 0.0000 + band No. band energies occupation + 1 -28.8192 2.00000 + 2 -13.6053 2.00000 + 3 -11.3008 2.00000 + 4 -11.3008 2.00000 + 5 -8.6186 2.00000 + 6 -1.6806 0.00000 + 7 -1.6806 0.00000 + 8 -0.2527 0.00000 + 9 1.7600 0.00000 + 10 2.1332 0.00000 + 11 2.6330 0.00000 + 12 2.9973 0.00000 + + +-------------------------------------------------------------------------------------------------------- + + + soft charge-density along one line, spin component 1 + 0 1 2 3 4 5 6 7 8 9 + total charge-density along one line + + pseudopotential strength for first ion, spin component: 1 + 10.389 13.820 0.000 0.025 0.000 -0.000 -0.083 -0.000 + 13.820 18.384 0.000 0.033 0.000 -0.000 -0.110 -0.000 + 0.000 0.000 -4.525 -0.000 0.000 8.860 0.000 -0.000 + 0.025 0.033 -0.000 -4.533 0.000 0.000 8.863 -0.000 + 0.000 0.000 0.000 0.000 -4.525 -0.000 -0.000 8.860 + -0.000 -0.000 8.860 0.000 -0.000 -19.497 -0.000 0.000 + -0.083 -0.110 0.000 8.863 -0.000 -0.000 -19.477 0.000 + -0.000 -0.000 -0.000 -0.000 8.860 0.000 0.000 -19.497 + total augmentation occupancy for first ion, spin component: 1 + 7.556 -3.460 0.000 2.093 0.000 0.000 0.377 0.000 + -3.460 1.982 -0.000 -1.603 0.000 0.000 -0.232 -0.000 + 0.000 -0.000 0.831 -0.000 0.000 0.063 0.000 0.000 + 2.093 -1.603 -0.000 2.233 0.000 -0.000 0.212 0.000 + 0.000 0.000 0.000 0.000 0.831 0.000 0.000 0.063 + 0.000 0.000 0.063 0.000 0.000 0.005 0.000 0.000 + 0.377 -0.232 0.000 0.212 0.000 0.000 0.028 0.000 + 0.000 -0.000 0.000 0.000 0.063 0.000 0.000 0.005 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + CHARGE: cpu time 0.03: real time 0.03 + FORLOC: cpu time 0.01: real time 0.01 + FORNL : cpu time 0.00: real time 0.00 + STRESS: cpu time 0.04: real time 0.04 + FORCOR: cpu time 0.20: real time 0.20 + FORHAR: cpu time 0.05: real time 0.05 + MIXING: cpu time 0.01: real time 0.01 + OFIELD: cpu time 0.00: real time 0.00 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 1.34314 1.34314 1.34314 + Ewald -82.94528 -82.94528 175.54302 -0.00000 -0.00000 -0.00000 + Hartree 143.20920 143.20920 209.44718 -0.00000 -0.00000 -0.00000 + E(xc) -43.97737 -43.97737 -42.86850 -0.00000 0.00000 -0.00000 + Local -196.87954 -196.87954 -495.18922 0.00000 -0.00000 -0.00000 + n-local -18.47759 -18.47760 -29.76285 -0.00000 0.00000 -0.00000 + augment 6.22326 6.22326 5.74297 -0.00000 0.00000 -0.00000 + Kinetic 190.73850 190.73847 174.99217 0.00002 0.00000 0.00000 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total -0.76569 -0.76569 -0.75209 0.00000 0.00000 0.00000 + in kB -3.77091 -3.77091 -3.70395 0.00000 0.00000 0.00000 + external pressure = -3.75 kB Pullay stress = 0.00 kB + + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 400.00 + volume of cell : 325.33 + direct lattice vectors reciprocal lattice vectors + 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000 + 0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 + 0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130 + + length of vectors + 6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + 0.962E-13 -.253E-12 0.233E+03 0.977E-16 0.492E-16 -.261E+03 -.404E-27 0.000E+00 0.280E+02 -.133E-13 -.130E-12 -.726E-02 + 0.311E-12 -.149E-12 -.202E+03 -.575E-16 0.772E-16 0.261E+03 0.000E+00 0.323E-26 -.595E+02 -.638E-13 -.221E-12 0.502E-01 + ----------------------------------------------------------------------------------------------- + 0.408E-12 -.402E-12 0.314E+02 0.402E-16 0.126E-15 0.000E+00 -.404E-27 0.323E-26 -.315E+02 -.770E-13 -.351E-12 0.429E-01 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 3.25000 3.25000 3.27812 0.000000 0.000000 0.045444 + 3.25000 3.25000 4.42188 -0.000000 -0.000000 -0.045444 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.001671 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -14.79527877 eV + + energy without entropy= -14.80687458 energy(sigma->0) = -14.79914404 + + d Force = 0.1764901E-02[ 0.236E-03, 0.329E-02] d Energy = 0.1951820E-02-0.187E-03 + d Force =-0.1347615E+01[-0.135E+01,-0.134E+01] d Ewald =-0.1347601E+01-0.139E-04 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.20: real time 0.20 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + + reached required accuracy - stopping structural energy minimisation + writing wavefunctions + LOOP+: cpu time 2.00: real time 2.00 + 4ORBIT: cpu time 0.00: real time 0.00 + + total amount of memory used by VASP on root node 51227. kBytes +======================================================================== + + base : 30000. kBytes + nonl-proj : 953. kBytes + fftplans : 6407. kBytes + grid : 13575. kBytes + one-center: 6. kBytes + wavefun : 286. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 42.659 + User time (sec): 41.640 + System time (sec): 1.020 + Elapsed time (sec): 43.683 + + Maximum memory used (kb): 54184. + Average memory used (kb): 0. + + Minor page faults: 261082 + Major page faults: 2 + Voluntary context switches: 18 diff --git a/testing/data/vasp.POSCAR b/testing/data/vasp.POSCAR new file mode 100644 index 000000000..9ba367907 --- /dev/null +++ b/testing/data/vasp.POSCAR @@ -0,0 +1,13 @@ + C O + 1.00000000000000 + 6.5000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 6.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 7.7000000000000002 + C O + 1 1 +Direct + 0.5000000000000000 0.5000000000000000 0.4257299873535067 + 0.5000000000000000 0.5000000000000000 0.5742700126464931 + + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/testing/make_test_stubs.py b/testing/make_test_stubs.py new file mode 100644 index 000000000..cdeeccc45 --- /dev/null +++ b/testing/make_test_stubs.py @@ -0,0 +1,42 @@ +from __future__ import print_function + +import sys, os +from pymol import cmd + +def make_test_stubs(module, out=sys.stdout): + ''' + Utility function to generate a test class for a PyMOL module, + filled with skipped stub methods. + + Example: + + PyMOL> run make_test_stubs.py + PyMOL> make_test_stubs pymol.fitting, /tmp/fitting.py + ''' + if isinstance(module, str): + __import__(module) + module = sys.modules[module] + + if isinstance(out, str): + out = open(out, 'w') + + print(''' +from pymol import cmd, testing, stored + +class Test%s(testing.PyMOLTestCase): +''' % (module.__name__.split('.')[-1].capitalize()), file=out) + + type_func = type(cmd.align) + ns = vars(module) + for name in sorted(ns): + value = ns[name] + if isinstance(value, type_func) and \ + value.__module__ == module.__name__ and \ + value == getattr(cmd, name, None): + nameCap = name.replace('_', ' ').title().replace(' ', '') + print(' def test%s(self):' % nameCap, file=out) + print(' cmd.%s' % value.__name__, file=out) + print(' self.skipTest("TODO")', file=out) + print('', file=out) + +cmd.extend('make_test_stubs', make_test_stubs) diff --git a/testing/modules/xmlrunner/__init__.py b/testing/modules/xmlrunner/__init__.py new file mode 100644 index 000000000..b5d91e4d4 --- /dev/null +++ b/testing/modules/xmlrunner/__init__.py @@ -0,0 +1,470 @@ +# -*- coding: utf-8 -*- + +""" +This module provides the XMLTestRunner class, which is heavily based on the +default TextTestRunner. +""" + +import os +import sys +import time +try: + from unittest2.runner import TextTestRunner + from unittest2.runner import TextTestResult as _TextTestResult + from unittest2.result import TestResult +except ImportError: + from unittest import TestResult, _TextTestResult, TextTestRunner + +try: + # Removed in Python 3 + from cStringIO import StringIO +except ImportError: + from io import StringIO + + +# Allow version to be detected at runtime. +from .version import __version__, __version_info__ + + +class _DelegateIO(object): + """ + This class defines an object that captures whatever is written to + a stream or file. + """ + + def __init__(self, delegate): + self._captured = StringIO() + self.delegate = delegate + + def write(self, text): + self._captured.write(text) + self.delegate.write(text) + + def __getattr__(self, attr): + return getattr(self._captured, attr) + + +def testcase_name(test_method): + testcase = type(test_method) + + # Ignore module name if it is '__main__' + module = testcase.__module__ + '.' + if module == '__main__.': + module = '' + result = module + testcase.__name__ + return result + + +class _TestInfo(object): + """ + This class keeps useful information about the execution of a + test method. + """ + + # Possible test outcomes + (SUCCESS, FAILURE, ERROR, SKIP) = range(4) + + def __init__(self, test_result, test_method, outcome=SUCCESS, err=None): + self.test_result = test_result + self.test_method = test_method + self.outcome = outcome + self.elapsed_time = 0 + self.err = err + + self.test_description = self.test_result.getDescription(test_method) + self.test_exception_info = ( + '' if outcome in (self.SUCCESS, self.SKIP) + else self.test_result._exc_info_to_string( + self.err, test_method) + ) + + self.test_name = testcase_name(test_method) + self.test_id = test_method.id() + + def id(self): + return self.test_method.id() + + def test_finished(self): + """Save info that can only be calculated once a test has run. + """ + self.elapsed_time = \ + self.test_result.stop_time - self.test_result.start_time + + def get_description(self): + """ + Return a text representation of the test method. + """ + return self.test_description + + def get_error_info(self): + """ + Return a text representation of an exception thrown by a test + method. + """ + return self.test_exception_info + + +class _XMLTestResult(_TextTestResult): + """ + A test result class that can express test results in a XML report. + + Used by XMLTestRunner. + """ + def __init__(self, stream=sys.stderr, descriptions=1, verbosity=1, + elapsed_times=True): + _TextTestResult.__init__(self, stream, descriptions, verbosity) + self.successes = [] + self.callback = None + self.elapsed_times = elapsed_times + + def _prepare_callback(self, test_info, target_list, verbose_str, + short_str): + """ + Appends a _TestInfo to the given target list and sets a callback + method to be called by stopTest method. + """ + target_list.append(test_info) + + def callback(): + """Prints the test method outcome to the stream, as well as + the elapsed time. + """ + + test_info.test_finished() + + # Ignore the elapsed times for a more reliable unit testing + if not self.elapsed_times: + self.start_time = self.stop_time = 0 + + if self.showAll: + self.stream.writeln( + '%s (%.3fs)' % (verbose_str, test_info.elapsed_time) + ) + elif self.dots: + self.stream.write(short_str) + self.callback = callback + + def startTest(self, test): + """ + Called before execute each test method. + """ + self.start_time = time.time() + TestResult.startTest(self, test) + + if self.showAll: + self.stream.write(' ' + self.getDescription(test)) + self.stream.write(" ... ") + + def stopTest(self, test): + """ + Called after execute each test method. + """ + _TextTestResult.stopTest(self, test) + self.stop_time = time.time() + + if self.callback and callable(self.callback): + self.callback() + self.callback = None + + def addSuccess(self, test): + """ + Called when a test executes successfully. + """ + self._prepare_callback( + _TestInfo(self, test), self.successes, 'OK', '.' + ) + + def addFailure(self, test, err): + """ + Called when a test method fails. + """ + testinfo = _TestInfo(self, test, _TestInfo.ERROR, err) + self.errors.append(( + testinfo, + self._exc_info_to_string(err, test) + )) + self._prepare_callback(testinfo, [], 'FAIL', 'F') + + def addError(self, test, err): + """ + Called when a test method raises an error. + """ + testinfo = _TestInfo(self, test, _TestInfo.ERROR, err) + self.errors.append(( + testinfo, + self._exc_info_to_string(err, test) + )) + self._prepare_callback(testinfo, [], 'ERROR', 'E') + + def addSkip(self, test, reason): + """ + Called when a test method was skipped. + """ + testinfo = _TestInfo(self, test, _TestInfo.SKIP, reason) + self.skipped.append((testinfo, reason)) + self._prepare_callback(testinfo, [], 'SKIP', 'S') + + def printErrorList(self, flavour, errors): + """ + Writes information about the FAIL or ERROR to the stream. + """ + for test_info, error in errors: + self.stream.writeln(self.separator1) + self.stream.writeln( + '%s [%.3fs]: %s' % (flavour, test_info.elapsed_time, + test_info.get_description()) + ) + self.stream.writeln(self.separator2) + self.stream.writeln('%s' % test_info.get_error_info()) + + def _get_info_by_testcase(self, outsuffix): + """ + Organizes test results by TestCase module. This information is + used during the report generation, where a XML report will be created + for each TestCase. + """ + tests_by_testcase = {} + + for tests in (self.successes, self.failures, self.errors, self.skipped): + for test_info in tests: + if isinstance(test_info, tuple): + # This is a skipped, error or a failure test case + test_info = test_info[0] + testcase_name = test_info.test_name + if not testcase_name in tests_by_testcase: + tests_by_testcase[testcase_name] = [] + tests_by_testcase[testcase_name].append(test_info) + + return tests_by_testcase + + def _report_testsuite(suite_name, outsuffix, tests, xml_document): + """ + Appends the testsuite section to the XML document. + """ + testsuite = xml_document.createElement('testsuite') + xml_document.appendChild(testsuite) + + testsuite.setAttribute('name', "%s-%s" % (suite_name, outsuffix)) + testsuite.setAttribute('tests', str(len(tests))) + + testsuite.setAttribute( + 'time', '%.3f' % sum(map(lambda e: e.elapsed_time, tests)) + ) + failures = filter(lambda e: e.outcome == _TestInfo.FAILURE, tests) + testsuite.setAttribute('failures', str(len(list(failures)))) + + errors = filter(lambda e: e.outcome == _TestInfo.ERROR, tests) + testsuite.setAttribute('errors', str(len(list(errors)))) + + return testsuite + + _report_testsuite = staticmethod(_report_testsuite) + + def _test_method_name(test_id): + """ + Returns the test method name. + """ + return test_id.split('.')[-1] + + _test_method_name = staticmethod(_test_method_name) + + def _report_testcase(suite_name, test_result, xml_testsuite, xml_document): + """ + Appends a testcase section to the XML document. + """ + testcase = xml_document.createElement('testcase') + xml_testsuite.appendChild(testcase) + + testcase.setAttribute('classname', suite_name) + testcase.setAttribute( + 'name', _XMLTestResult._test_method_name(test_result.test_id) + ) + testcase.setAttribute('time', '%.3f' % test_result.elapsed_time) + + if (test_result.outcome != _TestInfo.SUCCESS): + elem_name = ('failure', 'error', 'skipped')[test_result.outcome - 1] + failure = xml_document.createElement(elem_name) + testcase.appendChild(failure) + if test_result.outcome != _TestInfo.SKIP: + failure.setAttribute('type', test_result.err[0].__name__) + failure.setAttribute('message', str(test_result.err[1])) + error_info = str(test_result.get_error_info()) + failureText = xml_document.createCDATASection(error_info) + failure.appendChild(failureText) + else: + failure.setAttribute('type', 'skip') + failure.setAttribute('message', test_result.err) + + + _report_testcase = staticmethod(_report_testcase) + + def _report_output(test_runner, xml_testsuite, xml_document): + """ + Appends the system-out and system-err sections to the XML document. + """ + systemout = xml_document.createElement('system-out') + xml_testsuite.appendChild(systemout) + + systemout_text = xml_document.createCDATASection(sys.stdout.getvalue()) + systemout.appendChild(systemout_text) + + systemerr = xml_document.createElement('system-err') + xml_testsuite.appendChild(systemerr) + + systemerr_text = xml_document.createCDATASection(sys.stderr.getvalue()) + systemerr.appendChild(systemerr_text) + + _report_output = staticmethod(_report_output) + + def generate_reports(self, test_runner): + """ + Generates the XML reports to a given XMLTestRunner object. + """ + from xml.dom.minidom import Document + all_results = self._get_info_by_testcase(test_runner.outsuffix) + + if (isinstance(test_runner.output, str) and not + os.path.exists(test_runner.output)): + os.makedirs(test_runner.output) + + for suite, tests in all_results.items(): + doc = Document() + + # Build the XML file + testsuite = _XMLTestResult._report_testsuite( + suite, test_runner.outsuffix, tests, doc + ) + for test in tests: + _XMLTestResult._report_testcase(suite, test, testsuite, doc) + _XMLTestResult._report_output(test_runner, testsuite, doc) + xml_content = doc.toprettyxml(indent='\t') + if type(test_runner.output) is str: + fn = '%s%sTEST-%s-%s.xml' % ( + test_runner.output, os.sep, suite, + test_runner.outsuffix + ) + try: + # if directories aren't created, create them + os.makedirs(os.path.dirname(fn)) + except: + pass + report_file = open(fn, 'w') + try: + report_file.write(xml_content) + finally: + report_file.close() + else: + # Assume that test_runner.output is a stream + test_runner.output.write(xml_content) + + +class XMLTestRunner(TextTestRunner): + """ + A test runner class that outputs the results in JUnit like XML files. + """ + def __init__(self, output='.', outsuffix=None, stream=sys.stderr, + descriptions=True, verbosity=1, elapsed_times=True): + TextTestRunner.__init__(self, stream, descriptions, verbosity) + self.verbosity = verbosity + self.output = output + if outsuffix: + self.outsuffix = outsuffix + else: + self.outsuffix = time.strftime("%Y%m%d%H%M%S") + self.elapsed_times = elapsed_times + + def _make_result(self): + """ + Creates a TestResult object which will be used to store + information about the executed tests. + """ + return _XMLTestResult( + self.stream, self.descriptions, self.verbosity, self.elapsed_times + ) + + def _patch_standard_output(self): + """ + Replaces stdout and stderr streams with string-based streams + in order to capture the tests' output. + """ + sys.stdout = _DelegateIO(sys.stdout) + sys.stderr = _DelegateIO(sys.stderr) + + def _restore_standard_output(self): + """ + Restores stdout and stderr streams. + """ + sys.stdout = sys.stdout.delegate + sys.stderr = sys.stderr.delegate + + def run(self, test): + """ + Runs the given test case or test suite. + """ + try: + # Prepare the test execution + self._patch_standard_output() + result = self._make_result() + + # Print a nice header + self.stream.writeln() + self.stream.writeln('Running tests...') + self.stream.writeln(result.separator2) + + # Execute tests + start_time = time.time() + test(result) + stop_time = time.time() + time_taken = stop_time - start_time + + # Print results + result.printErrors() + self.stream.writeln(result.separator2) + run = result.testsRun + self.stream.writeln("Ran %d test%s in %.3fs" % ( + run, run != 1 and "s" or "", time_taken) + ) + self.stream.writeln() + + expectedFails = unexpectedSuccesses = skipped = 0 + try: + results = map(len, (result.expectedFailures, + result.unexpectedSuccesses, + result.skipped)) + except AttributeError: + pass + else: + expectedFails, unexpectedSuccesses, skipped = results + + # Error traces + infos = [] + if not result.wasSuccessful(): + self.stream.write("FAILED") + failed, errored = map(len, (result.failures, result.errors)) + if failed: + infos.append("failures={0}".format(failed)) + if errored: + infos.append("errors={0}".format(errored)) + else: + self.stream.write("OK") + + if skipped: + infos.append("skipped={0}".format(skipped)) + if expectedFails: + infos.append("expected failures={0}".format(expectedFails)) + if unexpectedSuccesses: + infos.append("unexpected successes={0}".fornat(unexpectedSuccesses)) + + if infos: + self.stream.writeln(" ({0})".format(", ".join(infos))) + else: + self.stream.write("\n") + + # Generate reports + self.stream.writeln() + self.stream.writeln('Generating XML reports...') + result.generate_reports(self) + finally: + self._restore_standard_output() + + return result diff --git a/testing/modules/xmlrunner/extra/__init__.py b/testing/modules/xmlrunner/extra/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/testing/modules/xmlrunner/extra/djangotestrunner.py b/testing/modules/xmlrunner/extra/djangotestrunner.py new file mode 100644 index 000000000..fb2382b0d --- /dev/null +++ b/testing/modules/xmlrunner/extra/djangotestrunner.py @@ -0,0 +1,59 @@ +# -*- coding: utf-8 -*- + +""" +Custom Django test runner that runs the tests using the +XMLTestRunner class. + +This script shows how to use the XMLTestRunner in a Django project. To learn +how to configure a custom TestRunner in a Django project, please read the +Django docs website. +""" + +from django.conf import settings +from django.test.simple import DjangoTestSuiteRunner +from django.test.utils import setup_test_environment, teardown_test_environment +import xmlrunner + + +class XMLTestRunner(DjangoTestSuiteRunner): + def run_tests(self, test_labels, extra_tests=None, **kwargs): + """ + Run the unit tests for all the test labels in the provided list. + Labels must be of the form: + - app.TestClass.test_method + Run a single specific test method + - app.TestClass + Run all the test methods in a given class + - app + Search for doctests and unittests in the named application. + + When looking for tests, the test runner will look in the models and + tests modules for the application. + + A list of 'extra' tests may also be provided; these tests + will be added to the test suite. + + Returns the number of tests that failed. + """ + setup_test_environment() + + settings.DEBUG = False + + verbosity = getattr(settings, 'TEST_OUTPUT_VERBOSE', 1) + if isinstance(verbosity, bool): + verbosity = (1, 2)[verbosity] + descriptions = getattr(settings, 'TEST_OUTPUT_DESCRIPTIONS', False) + output = getattr(settings, 'TEST_OUTPUT_DIR', '.') + + suite = self.build_suite(test_labels, extra_tests) + + old_config = self.setup_databases() + + result = xmlrunner.XMLTestRunner( + verbosity=verbosity, descriptions=descriptions, + output=output).run(suite) + + self.teardown_databases(old_config) + teardown_test_environment() + + return len(result.failures) + len(result.errors) diff --git a/testing/modules/xmlrunner/tests/__init__.py b/testing/modules/xmlrunner/tests/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/testing/modules/xmlrunner/tests/testsuite.py b/testing/modules/xmlrunner/tests/testsuite.py new file mode 100755 index 000000000..6a9bcc538 --- /dev/null +++ b/testing/modules/xmlrunner/tests/testsuite.py @@ -0,0 +1,16 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +"""Executable module to test unittest-xml-reporting. +""" + +import unittest +import xmlrunner + +class XMLTestRunnerTestCase(unittest.TestCase): + """XMLTestRunner test case. + """ + pass + +if __name__ == '__main__': + unittest.main() diff --git a/testing/modules/xmlrunner/version.py b/testing/modules/xmlrunner/version.py new file mode 100644 index 000000000..9f2975f7f --- /dev/null +++ b/testing/modules/xmlrunner/version.py @@ -0,0 +1,14 @@ +# -*- coding: utf-8 -*- +""" + xmlrunner.version + ~~~~~~~~~~~~~~~~~ + + Runtime library version information. + + :codeauthor: :email:`Pedro Algarvio (pedro@algarvio.me)` + :copyright: © 2013 Pedro Algarvio. + :license: LGPL, see LICENSE for more details. +""" + +__version_info__ = (1, 7, 0) +__version__ = '.'.join(map(str, __version_info__)) diff --git a/testing/plot_timings.py b/testing/plot_timings.py new file mode 100644 index 000000000..4d80040a4 --- /dev/null +++ b/testing/plot_timings.py @@ -0,0 +1,95 @@ +""" +Create plots for timings + +Will create a temporary directory and put plots in PNG format there, +together with an index.html file. + +""" + +from __future__ import print_function + +import os, sys, tempfile, re, socket, time +import datetime +from optparse import OptionParser +from collections import defaultdict +from matplotlib import pyplot, rcParams, dates + +# plot setup +rcParams['figure.figsize'] = 5.0, 2.5 +rcParams['font.size'] = 9 + +# command line options +parser = OptionParser() +parser.add_option("-b", "--browse", action="store_true", dest="browse") +parser.add_option("-q", "--quiet", action="store_true", dest="quiet") +options = parser.parse_args()[0] + +# file with timing results +tabname = os.getenv("PYMOLTESTTIMINGS", "timings.tab") + +# read file +db = defaultdict(lambda: defaultdict(list)) +for line in open(tabname): + a = line.rstrip('\n').split("\t") + timestamp = float(a[0]) + try: + mac = a[9] + a[5] + except: + mac = a[1] + mac = ':'.join(mac[i:i+2] for i in range(0, len(mac), 2)) + value = float(a[2]) + key = '%s(%s)' % (a[3], a[4]) + db[key][mac].append((timestamp, value)) + +# helper function for unique PNG filenames +used_png = set() +def get_unused_png(key): + r = key = re.sub(r'[^-\w.]', '_', key) + i = 0 + while r in used_png: + i += 1 + r = key + '-%d' % i + return r + '.png' + +# create output dir +outdir = tempfile.mkdtemp() +htmlout = open(os.path.join(outdir, "index.html"), "w") +print("

PyMOL Benchmarks,", socket.gethostname(), file=htmlout) +print(time.strftime("%D-%T"), "

", file=htmlout) + +# make plots +for key in sorted(db): + data = db[key] + pyplot.clf() + fig, ax = pyplot.subplots(1) + maxy = 0.0 + for mac in data: + x, y = zip(*data[mac]) + x = list(map(datetime.datetime.fromtimestamp, x)) + maxy = max(maxy, max(y)) + ax.plot(x, y, "o-", label=mac[:290]) + + fig.autofmt_xdate() + ax.xaxis.set_major_formatter(dates.DateFormatter('%Y-%m-%d')) + ax.yaxis.set_label_text("Seconds") + ax.set_title(key) + + pyplot.grid(True) + pyplot.ylim(0, maxy * 1.1) + pyplot.legend(loc="best") + pngname = get_unused_png(key) + pyplot.savefig(os.path.join(outdir, pngname), dpi=70) + print("" % (pngname), file=htmlout) + +# done +if not options.quiet: + print(outdir) + +# open index.html +if options.browse: + outhtml = os.path.join(outdir, "index.html") + if sys.platform.startswith("darwin"): + os.system("open " + outhtml) + else: + import webbrowser + webbrowser.open(outhtml) diff --git a/testing/pse_export_version/makesession.pml b/testing/pse_export_version/makesession.pml new file mode 100644 index 000000000..9a34f12d0 --- /dev/null +++ b/testing/pse_export_version/makesession.pml @@ -0,0 +1,13 @@ +wizard mutagenesis +bg yellow +load ~/fetch_path/1rx1.pdb +load ~/fetch_path/1rx1_2fofc.ccp4 +as cartoon +color forest, polymer +color red, organic +color orange, inorganic +show sticks, organic +show spheres, inorganic +isomesh mesh, 1rx1_2fofc +color blue, mesh +scene F1, store, message=First Scene diff --git a/testing/pse_export_version/runtest.sh b/testing/pse_export_version/runtest.sh new file mode 100644 index 000000000..df3487c86 --- /dev/null +++ b/testing/pse_export_version/runtest.sh @@ -0,0 +1,68 @@ +#!/bin/bash +## +## Generate PyMOL Session Files (.pse) with different PyMOL versions +## and different "pse_export_version"s, and load them into previous +## program versions. +## + +# exit on error +set -e + +# where to find PyMOL installations +installprefix="/opt/pymol-" +installsuffix="*/pymol" + +# temporary directory +tmpdir=. + +# pse_binary_dump=0/1 +bin_dump=1 + +gen() { + testversions_outer="" + while [[ $# > 0 ]]; do + v_in=$1 + + # pse_export_version new in PyMOL 1.7.6 + if [[ $v_in < 1.76 ]]; then + return + fi + + # for all installations of "v_in" version + for pymol in $installprefix${v_in}${installsuffix}; do + echo $pymol + build=$(basename $(dirname $pymol)) + testversions="$testversions_outer" + + # for all applicable "pse_export_version"s + for v_out in $*; do + filename="$tmpdir/$build-ev$v_out.pse" + + # generate session file + $pymol -ckq makesession.pml \ + -d "set pse_binary_dump, $bin_dump" \ + -d "set pse_export_version, $v_out" \ + -d "save $filename" + + testversions="$v_out $testversions" + + # load session file with older installations + for v_test in $testversions; do + for pymoltest in $installprefix${v_test}${installsuffix}; do + echo "TESTING $pymoltest $filename" + $pymoltest -ckq $filename verify.py + done + done + done + done + + shift + testversions_outer="$v_in $testversions_outer" + done +} + +# run on these versions +# (must be floats, and must match the installation directories) +gen 2.0 1.86 1.74 1.2 + +echo DONE diff --git a/testing/pse_export_version/verify.py b/testing/pse_export_version/verify.py new file mode 100644 index 000000000..60fdbc2e6 --- /dev/null +++ b/testing/pse_export_version/verify.py @@ -0,0 +1,20 @@ +from pymol import cmd + +def myasserttrue(b): + if not b: + raise UserWarning('myasserttrue') + +def myassertequal(a, b): + if a != b: + raise UserWarning('myassertequal %s != %s' % (a, b)) + +myassertequal(cmd.get_names(), ['1rx1', '1rx1_2fofc', 'mesh']) +myassertequal(cmd.count_atoms('color forest'), 1268) +myassertequal(cmd.count_atoms('color red'), 48) +myassertequal(cmd.count_atoms('color orange'), 1) +myasserttrue(cmd.get('bg_rgb') in ('yellow', '[ 1.00000, 1.00000, 0.00000 ]', '0xffff00')) +myassertequal(cmd.get_extent('mesh'), [[1.3251924514770508, 15.123332977294922, -12.337624549865723], [51.682502746582031, 73.096115112304688, 37.698299407958984]]) +myassertequal(cmd.get_wizard_stack()[0].__class__.__name__, 'Mutagenesis') + +cmd.scene('F1', 'recall') +myassertequal(cmd.get_wizard_stack()[-1].message[0], "First Scene") diff --git a/testing/pytest.ini b/testing/pytest.ini new file mode 100644 index 000000000..c24fe5bb9 --- /dev/null +++ b/testing/pytest.ini @@ -0,0 +1,3 @@ +[pytest] +filterwarnings = + ignore::DeprecationWarning diff --git a/testing/runall.pml b/testing/runall.pml new file mode 100644 index 000000000..df738a6f2 --- /dev/null +++ b/testing/runall.pml @@ -0,0 +1,6 @@ +python +import sys, os +_testing_py = os.path.join(os.path.dirname(__script__), 'testing.py') +sys.argv = [_testing_py, '--run', 'all', '--offline', '--no-mmlibs', '--no-undo'] +cmd.do('run ' + _testing_py) +python end diff --git a/testing/testing.py b/testing/testing.py new file mode 100644 index 000000000..b45047cfe --- /dev/null +++ b/testing/testing.py @@ -0,0 +1,721 @@ +''' +Infrastructure for PyMOL testing + +Usage: + pymol testing.py --run all Run all tests + pymol testing.py --run some/file.py Run tests from given files + +PyMOL test cases should subclass pymol.testing.PyMOLTestCase and provide +either one "runTest" method or at least one "test*" method. +''' + +from __future__ import print_function + +import os +import sys +import pymol +import collections +import platform +import inspect +import pathlib + +try: + WindowsError +except NameError: + WindowsError = None + +try: + basestring +except NameError: + basestring = (str, bytes) + +def compareListFunction(x, y): + return collections.Counter(x) == collections.Counter(y) + + +def import_from_file(filename: str, name: str = None): + import importlib + if name is None: + try: + name = os.path.relpath(filename).replace('.', '_') + except ValueError: + name = os.path.basename(filename).replace('.', '_') + for suffix in importlib.machinery.all_suffixes(): + if filename.endswith(suffix): + break + else: + raise ValueError(f"invalid extension: {filename}") + loader = importlib.machinery.SourceFileLoader(name, filename) + return loader.load_module() + + +if __name__ != 'pymol.testing': + # pymol foo.py -> __name__ == 'pymol' + # pymol -r foo.py -> __name__ == '__main__' + + this_path = pathlib.Path(inspect.currentframe().f_code.co_filename) + test_utils = this_path.parent.joinpath('tests', 'helpers', 'test_utils.py') + pymol.testing = import_from_file(str(this_path), 'pymol.testing') + pymol.test_utils = import_from_file(str(test_utils), 'pymol.test_utils') + pymol.testing.cli() + +else: + import uuid + import time + import unittest + import itertools + import tempfile + import argparse + import pytest + + try: + import Image + except ImportError: + from PIL import Image + sys.modules['Image'] = Image + + from pymol import cmd + from pymol.invocation import options + + get_capabilities = getattr(pymol, 'get_capabilities', lambda: ()) + + try: + from pymol.undo import UndoMode + except ImportError: + pass + + def tupleize_version(strversion): + r = [] + for x in strversion.split('.'): + try: + r.append(int(x)) + except ValueError: + break + return tuple(r) + + PYMOL_VERSION = cmd.get_version() + PYMOL_VERSION_TUPLE = tupleize_version(PYMOL_VERSION[0]) + PYMOL_EDU = 'Edu' in PYMOL_VERSION[0] + is_win64bit = "Windows" in platform.system() and sys.maxsize > 2**32 + + usage = 'pymol [pymol options] %s [test options]' % (os.path.basename(__file__)) + parser = argparse.ArgumentParser("pymol", usage=usage) + parser.add_argument('--xml', action='store_true') + parser.add_argument('filenames', nargs='*', default=[]) + parser.add_argument('--out', default=sys.stdout) + parser.add_argument('--offline', action='store_true') + parser.add_argument('--no-mmlibs', action='store_true') + parser.add_argument('--no-undo', action='store_true') + parser.add_argument('--verbosity', type=int, default=2) + + have_dash_dash = __file__.startswith(sys.argv[0]) or '--run' in sys.argv + cliargs = parser.parse_known_args(None if have_dash_dash else [])[0] + + run_all = False + max_threads = int(cmd.get('max_threads')) + + cmd.set('use_shaders') + use_shaders = cmd.get_setting_boolean('use_shaders') + + pymol_test_dir = os.path.abspath(os.path.dirname(__file__)) + + deferred_unlink = [] + deferred_rmtree = [] + + class requires_version(object): + ''' + Decorator for restricting to PyMOL version + ''' + + def __init__(self, version): + self.version = version + + def __call__(self, func): + if isinstance(self.version, int): + test = self.version <= PYMOL_VERSION[2] + elif isinstance(self.version, float): + test = self.version <= PYMOL_VERSION[1] + else: + test = tupleize_version(self.version) <= PYMOL_VERSION_TUPLE + + if not test: + return unittest.skip('version %s' % (self.version))(func) + + return func + + class requires(object): + ''' + Decorator for test methods which only should be executed + under certain conditions. + + Example: + + >>> @requires('gui') + >>> def testSomething(self): + >>> do_something() + ''' + def __init__(self, *flags): + self.flags = flags + + def __call__(self, func): + + flags = dict.fromkeys(self.flags, True) + flags_known = [] + + def hasflag(flag): + flags_known.append(flag) + return flags.pop(flag, False) + + if hasflag('shaders') and not use_shaders: + return unittest.skip('shaders')(func) + + if hasflag('gui') and options.no_gui: + return unittest.skip('no gui')(func) + + if hasflag('incentive') and not options.incentive_product: + return unittest.skip('no incentive')(func) + + if hasflag('no_edu') and PYMOL_EDU: + return unittest.skip('no edu')(func) + + if hasflag('network') and cliargs.offline: + return unittest.skip('no network')(func) + + if hasflag('mmlibs') and cliargs.no_mmlibs: + return unittest.skip('no mmlibs')(func) + + if hasflag('undo') and cliargs.no_undo: + return unittest.skip('no undo')(func) + + if hasflag('no_run_all') and run_all: + return unittest.skip('skip with all')(func) + + if hasflag('multicore') and max_threads <= 1: + return unittest.skip('no multicore')(func) + + if hasflag('properties') and not options.incentive_product: + return unittest.skip('no pymol.properties')(func) + + if hasflag('freemol'): + if PYMOL_VERSION_TUPLE >= (2, 5): + return unittest.skip('freemol not used anymore')(func) + if not options.incentive_product: + return unittest.skip('no freemol')(func) + + if hasflag('no_win64bit') and is_win64bit: + return unittest.skip('skip 64bit')(func) + + if hasflag('multi_undo'): + if not 'multi_undo' in get_capabilities(): + return unittest.skip('skip multiundo')(func) + else: + def reset_undo_decorator(func): + def wrapper(*args, **kwargs): + cmd.undo_mode(UndoMode.Disable) # force reset + cmd.undo_mode(UndoMode.Enable) + func(*args, **kwargs) + cmd.undo_mode(UndoMode.Disable) + return wrapper + return reset_undo_decorator(func) + if flags: + raise ValueError('unknown flags: ' + ', '.join(flags) + + '; choices: ' + ', '.join(sorted(flags_known))) + + return func + + class mktemp(object): + ''' + Context manager which returns a temporary filename and + deletes the file in the end, if it exists. + ''' + def __init__(self, suffix=''): + self.filename = tempfile.mktemp(suffix) + def __enter__(self): + return self.filename + def __exit__(self, exc_type, exc_value, traceback): + if os.path.exists(self.filename): + try: + os.remove(self.filename) + except WindowsError: + deferred_unlink.append(self.filename) + + class mkdtemp(object): + ''' + Context manager for temporary directory + ''' + def __init__(self): + self.name = tempfile.mkdtemp() + def __enter__(self): + return self.name + def __exit__(self, exc_type, exc_value, traceback): + import shutil + if os.path.exists(self.name): + try: + shutil.rmtree(self.name) + except WindowsError: + deferred_rmtree.append(self.name) + + class foreachList(list): + pass + + class foreach(object): + ''' + Decorator to call a method with arguments. + + If you have multiple decorators, this one must be the first (outer + most) one because it does not return a function and thus cannot be + further processed by other decorators. + + Examples: + + >>> @testing.foreach(1, 2, 3) + >>> @someotherdecorator + >>> def testSomething(self, a): + >>> print a + + Will print: + ... 1 + ... 2 + ... 3 + + >>> @testing.foreach((1,'A'), (2,'B')) + >>> def testSomething(self, a, b): + >>> print a, b + + Will print: + ... 1 A + ... 2 B + + >>> @testing.foreach.zip((1,2), ('A','B')) + >>> def testSomething(self, a, b): + >>> print a, b + + Will print: + ... 1 A + ... 2 B + + >>> @testing.foreach.product((1,2), ('A','B')) + >>> def testSomething(self, a, b): + >>> print a, b + + Will print: + ... 1 A + ... 1 B + ... 2 A + ... 2 B + + ''' + def __init__(self, *args): + self.args = args + + def __call__(self, func): + r = foreachList() + for args in self.args: + if not isinstance(args, (tuple, list)): + args = (args,) + def wrapper(self, a=args): + return func(self, *a) + r.append([wrapper, args]) # need to pass the arguments in to set test name + return r + + @classmethod + def zip(cls, *args): + args = zip(*args) + return cls(*args) + + @classmethod + def product(cls, *args): + args = itertools.product(*args) + return cls(*args) + + class PyMOLTestCaseMeta(type): + ''' + Metaclass for PyMOLTestCase. Plays together with the foreach decorator. + ''' + def __init__(self, *a, **k): + if self.__module__ == 'pymol.testing': + return + + for k, v in list(vars(self).items()): + if isinstance(v, foreachList): + for c, fargs in enumerate(v, 1): + f, args = fargs + # set test name to function name plus arguments (delimited by '_') + setattr(self, '%s__%s' % (k, '_'.join(str(e) for e in args)), f) + delattr(self, k) + + class TimingCM(object): + ''' + Timing context manager + ''' + def __init__(self, test, msg=None, max=None): + self.test = test + self.msg = msg + self.max = max + def __enter__(self): + self.start = time.time() + def __exit__(self, exc_type, exc_value, traceback): + if exc_type: + return + delta = time.time() - self.start + if self.max and delta > self.max: + msg = 'slow: %fs > %fs' % (delta, self.max) + if self.msg: + msg = self.msg + ', ' + msg + raise AssertionError(msg) + self.test.timings.append((self.msg, delta)) + + class PyMOLTestCase(PyMOLTestCaseMeta("Base", (unittest.TestCase,), {})): + ''' + Common PyMOL unit tests should subclass this. + + Each tests starts with a clean (reinitialized) PyMOL session and + from the directory where the file is located. + ''' + + if sys.version_info.major > 2: + assertEquals = unittest.TestCase.assertEqual + assertItemsEqual = unittest.TestCase.assertCountEqual + + moddirs = {} + + def setUp(self): + self.oldcwd = os.getcwd() + cmd.reinitialize() + cmd.viewport(640, 480) + + if cliargs.no_undo: + cmd.set('suspend_undo', updates=0) + + cwd = self.moddirs[type(self).__module__] + os.chdir(cwd) + + cmd.feedback('push') + cmd.feedback('disable', 'all', 'details actions') + self.timings = [] + + def tearDown(self): + cmd.feedback('pop') + os.chdir(self.oldcwd) + + def _getColorTuple(self, color): + if isinstance(color, (tuple, list)): + return tuple(color) + return cmd.get_color_tuple(color) + + def assertColorEqual(self, color1, color2): + self.assertEqual(self._getColorTuple(color1), self._getColorTuple(color2)) + + def assertImageEqual(self, img1, img2=None, delta=0, count=0, msg='images not equal'): + ''' + Test if two images are the same. + + img1, img2 can be either filenames, Image (PIL) objects + or numpy arrays. + + delta > 0 is for inexact match (image data is 0..255 int) + + count is the number of allowed pixel mismatches. + ''' + import numpy + + if isinstance(img1, basestring) and not \ + os.path.exists(img1): + print(' Generating reference img:', img1) + self.png(img1) + return + + data1 = self.get_imagearray(img1) + data2 = self.get_imagearray(img2) + + self.assertEqual(data1.shape, data2.shape, + 'image shapes not equal ') + + diff = abs(data1 - data2) + + noff = numpy.sum(diff > delta) + if noff > count * data1.shape[-1]: + filename = tempfile.mktemp('diff.png') + + diffimg = Image.fromarray((255 - diff.reshape(data1.shape)).astype(numpy.uint8)) + diffimg.save(filename) + + self.assertTrue(False, msg + ' (%d) %s' % (noff, filename)) + + def assertImageNotEqual(self, img1, img2=None, delta=0, count=0, msg='images equal'): + import numpy + data1 = self.get_imagearray(img1) + data2 = self.get_imagearray(img2) + diff = abs(data1 - data2) + noff = numpy.sum(diff > delta) + if noff <= count * data1.shape[-1]: + raise self.failureException(msg) + + def imageCountColors(self, img, ignorealpha=False): + dim = img.shape[-1] + if dim == 4 and ignorealpha: + dim = 3 + img = img[...,:dim] + colors = set(tuple(row) for row in img.reshape((-1, dim)).tolist()) + return len(colors) + + def _imageHasColor(self, color, img, delta=0): + if isinstance(color, str): + color = [int(v*255) for v in cmd.get_color_tuple(color)] + else: + color = list(color) + dim = img.shape[-1] + if dim == len(color) + 1: + dim -= 1 + img = img[...,:dim] + diff = abs(img.reshape((-1, dim)) - color) + return (diff - delta <= 0).prod(1).sum() + + def save_imagearray(self, img, filename=None): + if not filename: + filename = tempfile.mktemp('.png') + + img = Image.fromarray(img) + img.save(filename) + + return filename + + def _assertImageHasColor(self, test, color, img, delta, msg): + import numpy + + img = self.get_imagearray(img) + has_color = self._imageHasColor(color, img, delta) + + if bool(has_color) != test: + filename = self.save_imagearray(img) + self.assertTrue(False, msg + ', ' + filename) + + def assertImageHasColor(self, color, img=None, delta=0, msg=''): + if not msg: + msg = 'no such color: ' + str(color) + self._assertImageHasColor(True, color, img, delta, msg) + + def assertImageHasNotColor(self, color, img=None, delta=0, msg=''): + if not msg: + msg = 'color found: ' + str(color) + self._assertImageHasColor(False, color, img, delta, msg) + + def assertImageHasTransparency(self, img=None): + img = self.get_imagearray(img) + self.assertTrue((img[:,:,3] < 255).any()) + + def assertImageHasNoTransparency(self, img=None): + img = self.get_imagearray(img) + if img.shape[-1] == 4: + self.assertTrue((img[:,:,3] == 255).all()) + + def assertArrayEqual(self, a1, a2, delta=0, msg='arrays not equal', _not=False): + ''' + Test if two (multi-)dimensional numeric arrays are (almost) equal. + ''' + import numpy + + a1 = numpy.asarray(a1) + a2 = numpy.asarray(a2) + + self.assertEqual(a1.shape, a2.shape, msg + ' (shape)') + self.assertEqual(not _not, numpy.allclose(a1, a2, 0, delta), msg) + + def assertArrayNotEqual(self, a1, a2, delta=0, msg='arrays equal'): + return self.assertArrayEqual(a1, a2, delta, msg, True) + + def timing(self, *args, **kwargs): + ''' + Timing context manager for feedback and maximum runtime assertion. + Will show the runtime in seconds next to the OK message if tests + are run with verbose=2. + + Optional arguments: + msg = string: short label + max = float: maximum allowed runtime in seconds + + Example: + + >>> with self.timing(): + >>> so_something() + + >>> # maximum runtime assertion + >>> with self.timing(max=3.0): + >>> so_something() + ''' + return TimingCM(self, *args, **kwargs) + + def datafile(self, filename): + ''' + Return path to filename, the current directory and the data + directory are searched for filename. + ''' + if os.path.exists(filename): + return filename + return os.path.join(pymol_test_dir, 'data', filename) + + def get_imagearray(self, img=None, **kwargs): + ''' + Get bitmap data as a numpy array. + + img can be either a filename or a Image (PIL) object. + ''' + if PYMOL_EDU and (options.no_gui or 'ray' in kwargs): + self.skipTest("edu no-ray") + + import numpy + + if img is None: + with mktemp('.png') as filename: + self.png(filename, **kwargs) + return self.get_imagearray(filename) + + if isinstance(img, numpy.ndarray): + return img + + if isinstance(img, basestring): + img = Image.open(img) + + if not isinstance(img, Image.Image): + raise TypeError('img must be filename or Image instance') + + return numpy.array(img.getdata(), + numpy.uint8).reshape((img.size[1], img.size[0], -1)) + + def png(self, filename, *args, **kwargs): + ''' + Save image to filename, with antialias=0. + ''' + if 'multi_undo' in get_capabilities(): + with cmd.UndoPauseCM(): + cmd.set('antialias', 0) + else: + cmd.set('antialias', 0) + cmd.png(filename, *args, **kwargs) + cmd.draw() + + def ambientOnly(self): + cmd.set('ambient', 1) + cmd.set('antialias', 0) + cmd.set('light_count', 1) + cmd.set('depth_cue', 0) + + # needed for open-source + cmd.set('reflect', 0) + cmd.set('direct', 0) + + class PyMOLTestResult(unittest.runner.TextTestResult): + def addSuccess(self, test): + if not (self.showAll and test.timings): + return super(PyMOLTestResult, self).addSuccess(test) + + unittest.result.TestResult.addSuccess(self, test) + msg = 'ok (%s)' % ', '.join( + ('%s: %.3fs' % (m, t) if m else '%.3fs' % t) + for (m, t) in test.timings) + self.stream.writeln(msg) + + filename = os.getenv("PYMOLTESTTIMINGS", + os.path.join(pymol_test_dir, "timings.tab")) + + if filename in ("", "none"): + return + + with open(filename, "a") as handle: + for i, (m, t) in enumerate(test.timings): + version = cmd.get_version() + buildinfo = version[3:] or [0, "", 0] + print('\t'.join([ + '%f' % time.time(), + '%012x' % uuid.getnode(), + '%f' % t, + type(test).__name__ + '.' + test._testMethodName, + str(m or i), + version[0], + buildinfo[1], + '%d' % buildinfo[2], + platform.platform(), + platform.node(), + ]), file=handle) + + def run_testfiles(filenames='all', verbosity=2, out=sys.stderr, **kwargs): + ''' +DESCRIPTION + + Run one or multiple unit test files as a test suite. + +USAGE + + run_testfiles file1 file2 ... [, verbosity [, out ]] + ''' + if filenames in ('all', ['all']): + global run_all + run_all = True + filenames = pathlib.Path(pymol_test_dir, 'tests').glob('**/*.py') + else: + filenames = [pathlib.Path(f).resolve() for f in filenames] + + unittest_files = [] + pytest_files = [] + + # Glob all files + filenames = [f for filename in filenames + for f in (filename.glob('**/*.py') + if filename.is_dir() else [filename])] + + # Separate pytest files from unittest files + for path in filenames: + if path.stem.startswith('test_') and \ + path.parent.stem not in ("properties", "settings"): + pytest_files.append(path) + continue + unittest_files.append(path) + + # Run unittest files + suite = unittest.TestSuite() + for path in unittest_files: + filename = str(path) + mod = import_from_file(filename) + + # hacky: register working directory with test cases + dirname = os.path.abspath(os.path.dirname(filename)) + PyMOLTestCase.moddirs[mod.__name__] = dirname + + suite.addTest(unittest.defaultTestLoader + .loadTestsFromModule(mod)) + + if not 'xml' in kwargs: + kwargs['xml'] = False + if kwargs['xml']: + import xmlrunner + testresult = xmlrunner.XMLTestRunner(output=out, verbosity=int(verbosity)).run(suite) + else: + if isinstance(out, str): + out = open(out, 'w') + testresult = unittest.TextTestRunner(stream=out, + resultclass=PyMOLTestResult, verbosity=int(verbosity)).run(suite) + + # Run pytest files if any + pytest_nfail = pytest.main(['-v', *map(str, pytest_files)]) if pytest_files else 0 + + while deferred_unlink: + os.unlink(deferred_unlink.pop()) + + while deferred_rmtree: + import subprocess + subprocess.call(['rd', '/s', '/q', deferred_rmtree.pop()], shell=True) + + return len(testresult.errors) + len(testresult.failures) + pytest_nfail + + def cli(): + ''' + Test suite client application. + ''' + if not cliargs.filenames: + # silently do nothing + return + nfail = run_testfiles(**vars(cliargs)) + cmd.quit(nfail) + + cmd.extend('run_testfiles', run_testfiles) + diff --git a/testing/tests/api/build.py b/testing/tests/api/build.py new file mode 100644 index 000000000..deb8c4803 --- /dev/null +++ b/testing/tests/api/build.py @@ -0,0 +1,62 @@ +""" +Testing PyQt Fab & Builder +""" +from pymol import cmd, testing + +@testing.requires('incentive') +@testing.requires_version('2.3') +class TestNucBuilder(testing.PyMOLTestCase): + def testCanInit(self): + self.assertEqual(cmd.fnab("A"), None) + + def testSingleDNAFASTA(self): + dna = "ATGC" + cmd.fnab(input=dna, mode="DNA", form="B", dbl_helix=-1) + fasta_str = cmd.get_fastastr().splitlines() + self.assertEqual(dna, fasta_str[1]) + + def testSingleRNAFASTA(self): + rna = "AUGC" + cmd.fnab(input=rna, mode="RNA") + fasta_str = cmd.get_fastastr().splitlines() + self.assertEqual(rna, fasta_str[1]) + + def testDoubleDNAFASTA(self): + dna = "ATCCCCG" + revcomp = "CGGGGAT" + cmd.fnab(input=dna, dbl_helix=1) + fasta_str = cmd.get_fastastr().splitlines() + fasta_raw = (fasta_str[1], fasta_str[3]) + sense_strand = fasta_raw[0] + antisense_strand = fasta_raw[1] + self.assertEqual(dna, sense_strand) + self.assertEqual(revcomp, antisense_strand) + cmd.delete('all') + cmd.fnab(input=dna) + fasta_str = cmd.get_fastastr().splitlines() + fasta_raw = (fasta_str[1], fasta_str[3]) + sense_strand = fasta_raw[0] + antisense_strand = fasta_raw[1] + self.assertEqual(dna, sense_strand) + self.assertEqual(revcomp, antisense_strand) + + def testDoubleRNAFASTA(self): + rna = "AUUUUUUUCG" + cmd.fnab(input=rna, mode="RNA", form="B", dbl_helix=1) + + fasta_str = cmd.get_fastastr().splitlines() + self.assertEqual(len(fasta_str), 2) + sense_strand = fasta_str[1] + self.assertEqual(rna, sense_strand) + + def testMixedCase(self): + dna = "AtG" + revcomp = "CAT" + cmd.fnab(input=dna) + + fasta_str = cmd.get_fastastr().splitlines() + fasta_raw = (fasta_str[1], fasta_str[3]) + sense_strand = fasta_raw[0] + antisense_strand = fasta_raw[1] + self.assertEqual(dna.upper(), sense_strand) + self.assertEqual(revcomp, antisense_strand) diff --git a/testing/tests/api/callback.py b/testing/tests/api/callback.py new file mode 100644 index 000000000..4fa190cc2 --- /dev/null +++ b/testing/tests/api/callback.py @@ -0,0 +1,12 @@ +from pymol import cmd, testing, stored, callback + +@testing.requires_version('1.7.3.0') +class TestCallback(testing.PyMOLTestCase): + + def testPseSupport(self): + cmd.load_callback(callback.Callback(), 'c1') + with testing.mktemp('tmp.pse') as session_filename: + cmd.save(session_filename) + cmd.delete('*') + cmd.load(session_filename) + self.assertTrue('c1' in cmd.get_names()) diff --git a/testing/tests/api/chempybrick.py b/testing/tests/api/chempybrick.py new file mode 100644 index 000000000..27f190009 --- /dev/null +++ b/testing/tests/api/chempybrick.py @@ -0,0 +1,27 @@ +from chempy import cpv +from pymol import cmd, testing, stored + +class TestChempyBrick(testing.PyMOLTestCase): + + def test(self): + try: + import numpy + except ImportError: + self.skip('requires numpy') + + from chempy.brick import Brick + + spacing = (.5, .5, .5) + origin = (3., 4., 5.) + shape = (10, 10, 10) + range_ = [a * (b - 1) for (a, b) in zip (spacing, shape)] + + data = numpy.zeros(shape, float) + + brick = Brick.from_numpy(data, spacing, origin) + self.assertArrayEqual(brick.range, range_) + + cmd.load_brick(brick, 'map') + + extent = cmd.get_extent('map') + self.assertArrayEqual(extent, [origin, cpv.add(origin, range_)]) diff --git a/testing/tests/api/cif.py b/testing/tests/api/cif.py new file mode 100644 index 000000000..4fb65c6f2 --- /dev/null +++ b/testing/tests/api/cif.py @@ -0,0 +1,61 @@ +from pymol import cmd, testing, stored + +@testing.requires_version('1.7.1') +class TestCIF(testing.PyMOLTestCase): + + def testPYMOL1737(self): + cmd.load(self.datafile('ice_IV.cif')) + self.assertTrue('ice_IV' in cmd.get_object_list()) + + def testPYMOL1533(self): + cmd.load(self.datafile('1v5a-3models.cif')) + self.assertEqual(cmd.count_states(), 3) + + @testing.requires_version('1.7.7') + def test_models_diff_atom_count(self): + cmd.load(self.datafile('1v5a-2models-1st-trunc.cif'), 'm1') + self.assertEqual(cmd.count_states(), 2) + self.assertEqual(cmd.count_atoms(), 387) + self.assertEqual(cmd.count_atoms('state 1'), 139) + + @testing.requires_version('1.7.7') + def test_chemical_conn_bond(self): + cmd.load(self.datafile('1519159.cif'), 'm1') + model = cmd.get_model() + self.assertEqual(len(model.atom), 26) + self.assertEqual(len(model.bond), 35) + + @testing.requires_version('1.7.7') + def test_CCDC(self): + cmd.load(self.datafile('CAFINE.cif'), 'm1') + self.assertEqual(cmd.count_atoms(), 25) + sym = cmd.get_symmetry('m1') + self.assertEqual(sym[6], 'P 21/a') + self.assertArrayEqual(sym[:6], [14.8, 16.7, 3.97, 90., 97., 90.], delta=1e-4) + + @testing.requires_version('1.7.7') + def test_components_multiplex(self): + cmd.load(self.datafile('components-000-001-002.cif')) + for name, natoms, nbonds in [ + ('002', 67, 67), + ('001', 87, 90), + ('000', 9, 8), + ]: + model = cmd.get_model(name) + self.assertEqual(len(model.atom), natoms) + self.assertEqual(len(model.bond), nbonds) + # for 000, test bond orders + self.assertEqual([b.order for b in model.bond], [1, 2, 1, 1, 1, 1, 1, 1]) + + @testing.requires_version('1.7.7') + def test_assembly(self): + cmd.load(self.datafile('4m4b-minimal-w-assembly.cif')) + self.assertEqual(cmd.count_states(), 1) + self.assertEqual(cmd.get_chains(), ['A', 'B']) + + cmd.delete('*') + cmd.set('assembly', '1') + + cmd.load(self.datafile('4m4b-minimal-w-assembly.cif')) + self.assertEqual(cmd.count_states(), 2) + self.assertEqual(cmd.get_chains(), ['B']) diff --git a/testing/tests/api/colorramping.py b/testing/tests/api/colorramping.py new file mode 100644 index 000000000..b80672781 --- /dev/null +++ b/testing/tests/api/colorramping.py @@ -0,0 +1,37 @@ + +from pymol import cmd, testing, stored, colorramping + +@testing.requires_version('1.7.1') +class TestColorramping(testing.PyMOLTestCase): + + def _sample_data(self): + cmd.fragment('his') + cmd.alter('all', 'b = 20') + cmd.map_new('map') + + def testVolume(self): + ''' + cmd.volume + cmd.volume_color + cmd.volume_ramp_new + ''' + self._sample_data() + + cmd.volume('vol', 'map', '2fofc') + ramp = cmd.volume_color('vol') + self.assertTrue(len(ramp) > 5) + self.assertAlmostEqual(ramp[5], 1.0, delta=0.01) + + cmd.volume_ramp_new('named', [ + 2.0, 'blue', .1, + 3.0, 'yellow', .2]) + cmd.volume_color('vol', 'named') + ramp = cmd.volume_color('vol') + self.assertEqual(len(ramp), 10) + self.assertArrayEqual(ramp, [2., 0., 0., 1., .1, 3., 1., 1., 0., .2], delta=0.01) + + @testing.requires('gui') + def testVolumePanel(self): + self._sample_data() + cmd.volume('vol', 'map') + cmd.volume_panel('vol') diff --git a/testing/tests/api/commanding.py b/testing/tests/api/commanding.py new file mode 100644 index 000000000..e09ec789e --- /dev/null +++ b/testing/tests/api/commanding.py @@ -0,0 +1,173 @@ +from __future__ import print_function + +import sys +import pymol +import __main__ +from pymol import cmd, testing, stored + +class TestCommanding(testing.PyMOLTestCase): + + def testAlias(self): + stored.v = None + cmd.alias('foo', '/stored.v = 123') + cmd.do('_ foo', echo=0) + self.assertEqual(stored.v, 123) + + @testing.requires('gui', 'no_run_all') + def testCls(self): + cmd.set('internal_prompt', 0) + cmd.set('text', 1) + cmd.cls() + + # check on black screen + img = self.get_imagearray() + self.assertFalse(img[...,:3].any()) + + def testDelete(self): + cmd.pseudoatom('m1') + cmd.pseudoatom('m2') + cmd.pseudoatom('m3') + cmd.delete('m1 m2') + self.assertEqual(cmd.get_names(), ['m3']) + + def testDo(self): + # tested with other methods + pass + + def testExtend(self): + def check(v): + stored.v = None + cmd.do('foo', echo=0) + self.assertEqual(stored.v, v) + + cmd.extend('foo', lambda: setattr(stored, 'v', 123)) + check(123) + + @cmd.extend + def foo(): + stored.v = 456 + check(456) + + def testLog(self): + with testing.mktemp('.pml') as logfile: + cmd.log_open(logfile) + cmd.do('_ color blue') + cmd.log('hello world') + cmd.log_close() + lines = [_f for _f in map(str.strip, open(logfile)) if _f] + self.assertEqual(lines, ['color blue', 'hello world']) + + @testing.requires_version('1.8.1.0') + def testLog2(self): + """ + Tests robustness of different logging methods: + 1) Python implementation (cmd.log) vs. C implementation (PLog, via cmd.do) + 2) pml vs. py syntax + 3) handling of quoted input (''' broken in 1.8.2) + """ + self.ambientOnly() + cmd.viewport(100, 100) + cmd.fragment('gly') + cmd.orient() + cmd.show_as('spheres') + + for ext in ['.pml', '.py']: + with testing.mktemp(ext) as logfile: + cmd.log_open(logfile) + cmd.do('_ color blue') + cmd.do('/cmd.color("yellow", "elem O")') + cmd.do('cmd.color("""green""",' " '''elem N''')") + cmd.log('bg red\n') + cmd.log('', 'cmd.color(\'magenta\', "hydro")\n') + cmd.log_close() + + cmd.color('white') + cmd.bg_color('white') + + if ext == '.pml': + cmd.do('@' + logfile) + else: + cmd.do('run ' + logfile) + + img = self.get_imagearray() + self.assertImageHasColor('blue', img) + self.assertImageHasColor('yellow', img) + self.assertImageHasColor('green', img) + self.assertImageHasColor('red', img) + self.assertImageHasColor('magenta', img) + self.assertImageHasNotColor('white', img) + + def testLogClose(self): + # see testLog + pass + + def testLogOpen(self): + # see testLog + pass + + def testQuit(self): + cmd.quit + self.skipTest("cannot test quit") + + def testReinitialize(self): + def check(v, names): + self.assertEqual(v, cmd.get('pdb_conect_all')) + self.assertEqual(cmd.get_names(), names) + + cmd.pseudoatom('m1') + v = cmd.set('pdb_conect_all') + cmd.reinitialize('store_defaults') + + cmd.reinitialize('original_settings') + check('off', ['m1']) + + cmd.reinitialize('settings') + check('on', ['m1']) + + cmd.reinitialize('purge_defaults') + cmd.reinitialize('settings') + check('off', ['m1']) + + cmd.reinitialize('everything') + check('off', []) + + def testResume(self): + with testing.mktemp('.pml') as logfile: + with open(logfile, 'w') as f: + print('bg yellow', file=f) + cmd.resume(logfile) + self.assertEqual('yellow', cmd.get('bg_rgb')) + cmd.log('hello world') + cmd.log_close() + lines = [_f for _f in map(str.strip, open(logfile)) if _f] + self.assertEqual(lines, ['bg yellow', 'hello world']) + + def testSplash(self): + cmd.feedback('disable', 'all', 'output') + cmd.splash() + + def testSync(self): + cmd.sync() + + @testing.foreach( + ('local', 'pymol', False), + ('global', 'pymol', True), + ('module', '', False), + ('main', '__main__', True), + ('private', '__main__', False), + ) + def testRun(self, namespace, mod, rw): + stored.tmp = False + with testing.mktemp('.py') as filename: + varname = '_tmp_' + namespace + with open(filename, 'w') as handle: + print('from pymol import stored', file=handle) + if mod: + print('stored.tmp = (__name__ == "%s")' % (mod), file=handle) + else: + print('stored.tmp = True', file=handle) + print(varname + ' = True', file=handle) + cmd.do('run %s, %s' % (filename, namespace), 0, 0) + self.assertTrue(stored.tmp) + if mod: + self.assertEqual(rw, hasattr(sys.modules[mod], varname)) diff --git a/testing/tests/api/computing.py b/testing/tests/api/computing.py new file mode 100644 index 000000000..b4c755c91 --- /dev/null +++ b/testing/tests/api/computing.py @@ -0,0 +1,19 @@ + +from pymol import cmd, testing, stored + +@testing.requires('no_edu') +class TestComputing(testing.PyMOLTestCase): + + @testing.requires('incentive') + def testClean(self): + cmd.fragment('his') + xyz1 = cmd.get_model('his').get_coord_list() + energy = cmd.clean('his') + xyz2 = cmd.get_model('his').get_coord_list() + self.assertEqual(len(xyz1), len(xyz2)) + + # coords have changed + self.assertNotEqual(xyz1, xyz2) + + # energy for HIS = 32.73887 + self.assertTrue(30.0 < energy < 35.0) diff --git a/testing/tests/api/constants.py b/testing/tests/api/constants.py new file mode 100644 index 000000000..10c1cf36a --- /dev/null +++ b/testing/tests/api/constants.py @@ -0,0 +1,40 @@ +from pymol import testing +from pymol import constants + +class TestConstants(testing.PyMOLTestCase): + def test_safe_alpha_list_eval(self): + f = constants.safe_alpha_list_eval + # expected use case + self.assertEqual(f('[blue, red, green]'), ["blue", "red", "green"]) + # single item + self.assertEqual(f('[AB]'), ["AB"]) + # trailing comma + self.assertEqual(f('[A,]'), ["A"]) + # tuple + self.assertEqual(f("('A',)"), ('A',)) + # single value + self.assertEqual(f("('A')"), 'A') + self.assertEqual(f("'A'"), 'A') + # with quotes + self.assertEqual(f('["AB", \'cd\']'), ["AB", "cd"]) + # str, int, non-alnum characters + self.assertEqual(f('[A, 1, 2+3, B:C, D E, "F G"]'), + ["A", 1, 23, "BC", "DE", "FG"]) + + @testing.requires_version('1.6') + def test_safe_eval(self): + f = constants.safe_eval + self.assertEqual(f('[AB]'), ["AB"]) + self.assertEqual(f('[A,]'), ["A"]) + self.assertEqual(f("('A',)"), ('A',)) + self.assertEqual(f("('A')"), 'A') + self.assertEqual(f("'A'"), 'A') + self.assertEqual(f('["AB", \'cd\']'), ["AB", "cd"]) + self.assertEqual(f('[A, 1, 2+3, "F G"]'), ["A", 1, 5, "F G"]) + self.assertEqual(f('()'), ()) + self.assertEqual(f('[]'), []) + self.assertEqual(f('{}'), {}) + self.assertEqual(f('{foo: bar}'), {"foo": "bar"}) + self.assertEqual(f('1 + 2'), 3) + with self.assertRaises(TypeError): + f('__import__("os").times()') diff --git a/testing/tests/api/controlling.py b/testing/tests/api/controlling.py new file mode 100644 index 000000000..03fd77c37 --- /dev/null +++ b/testing/tests/api/controlling.py @@ -0,0 +1,69 @@ + +from pymol import cmd, testing, stored + +class TestControlling(testing.PyMOLTestCase): + + def testButton(self): + cmd.button + self.skipTest("TODO") + + def testConfigMouse(self): + cmd.config_mouse + self.skipTest("TODO") + + def testEditMode(self): + cmd.edit_mode + self.skipTest("TODO") + + def testMask(self): + cmd.fragment('ala') + cmd.mask('elem C') + self.assertEqual(3, cmd.count_atoms('masked')) + cmd.unmask('name CA') + self.assertEqual(2, cmd.count_atoms('masked')) + + def testMouse(self): + cmd.mouse + self.skipTest("TODO") + + def testOrder(self): + # proper group ordering only in incentive, see jira/PYMOL-1382.py + + for i in range(3): + cmd.pseudoatom('m%i' % i) + self.assertEqual(cmd.get_names(), ['m0', 'm1', 'm2']) + + cmd.order('m2 m1') + self.assertEqual(cmd.get_names(), ['m0', 'm2', 'm1']) + + cmd.order('m2 m1', location="top") + self.assertEqual(cmd.get_names(), ['m2', 'm1', 'm0']) + + cmd.order('m2', location="bottom") + self.assertEqual(cmd.get_names(), ['m1', 'm0', 'm2']) + + cmd.order('m2 m0', location="upper") + self.assertEqual(cmd.get_names(), ['m1', 'm2', 'm0']) + + cmd.order('*', 'yes') + self.assertEqual(cmd.get_names(), ['m0', 'm1', 'm2']) + + def testSetKey(self): + if testing.PYMOL_VERSION[1] > 1.84: + cmd.set('auto_show_classified', 0) + + cmd.fragment('gly') + N = cmd.count_atoms() + self.assertEqual(0, cmd.count_atoms('rep sticks | rep spheres')) + cmd.set_key('F3', cmd.show, ('sticks',)) + cmd._special(3, 0, 0) + self.assertEqual(N, cmd.count_atoms('rep sticks')) + cmd.do('set_key F3, hide sticks; show spheres') + cmd._special(3, 0, 0) + self.assertEqual(0, cmd.count_atoms('rep sticks')) + self.assertEqual(N, cmd.count_atoms('rep spheres')) + + def testUnmask(self): + # see testMask + pass + diff --git a/testing/tests/api/creating.py b/testing/tests/api/creating.py new file mode 100644 index 000000000..52467f15e --- /dev/null +++ b/testing/tests/api/creating.py @@ -0,0 +1,503 @@ +''' +Testing: pymol.creating +''' + +import pymol +from pymol import cmd, testing, stored + +import unittest + +class TestCreating(testing.PyMOLTestCase): + + def testGroup(self): + cmd.pseudoatom('m1') + cmd.pseudoatom('m2') + cmd.pseudoatom('m3') + m_list = [] + cmd.group('g1', 'm1 m2') + cmd.iterate('g1', 'm_list.append(model)', space=locals()) + self.assertItemsEqual(m_list, ['m1', 'm2']) + m_list = [] + cmd.ungroup('m2') + cmd.iterate('g1', 'm_list.append(model)', space=locals()) + self.assertItemsEqual(m_list, ['m1']) + + def testUngroup(self): + # see testGroup + pass + + @testing.requires_version('1.7.7') + def testGroupRename(self): + ''' + Rename group entries which have a group name prefix when renaming the group + ''' + cmd.set('group_auto_mode', 2) + cmd.pseudoatom('g1.m1') + cmd.pseudoatom('g1.m2') + cmd.set_name('g1', 'g2') + m_list = [] + cmd.iterate('g2', 'm_list.append(model)', space=locals()) + self.assertItemsEqual(m_list, ['g2.m1', 'g2.m2']) + + def testIsomesh(self): + cmd.viewport(100, 100) + + cmd.fragment('gly', 'm1') + cmd.set('gaussian_b_floor', 30) + cmd.set('mesh_width', 5) + cmd.map_new('map') + cmd.delete('m1') + + # make mesh + cmd.isomesh('mesh', 'map') + cmd.isomesh('mesh', 'map', source_state=1, state=-2) + + ## check mesh presence by color + meshcolor = 'red' + cmd.color(meshcolor, 'mesh') + self.ambientOnly() + self.assertImageHasColor(meshcolor) + cmd.frame(2) + self.assertEqual(cmd.get_state(), 2) + self.assertImageHasColor(meshcolor) + + with testing.mktemp('.pse') as filename: + cmd.save(filename) + + cmd.delete('*') + self.assertImageHasNotColor(meshcolor) + + cmd.load(filename) + self.assertImageHasColor(meshcolor) + cmd.frame(2) + self.assertEqual(cmd.get_state(), 2) + self.assertImageHasColor(meshcolor) + + def testIsosurface(self): + cmd.viewport(100, 100) + + cmd.fragment('gly', 'm1') + cmd.set('gaussian_b_floor', 30) + cmd.set('mesh_width', 5) + cmd.map_new('map') + cmd.delete('m1') + + # make mesh + cmd.isosurface('surface', 'map') + cmd.isosurface('surface', 'map', source_state=1, state=-2) + + ## check mesh presence by color + meshcolor = 'red' + cmd.color(meshcolor, 'surface') + self.ambientOnly() + self.assertImageHasColor(meshcolor) + cmd.frame(2) + self.assertEqual(cmd.get_state(), 2) + self.assertImageHasColor(meshcolor) + + with testing.mktemp('.pse') as filename: + cmd.save(filename) + + cmd.delete('*') + self.assertImageHasNotColor(meshcolor) + + cmd.load(filename) + self.assertImageHasColor(meshcolor) + cmd.frame(2) + self.assertEqual(cmd.get_state(), 2) + self.assertImageHasColor(meshcolor) + + def testIsosurfaceCarve(self): + self.ambientOnly() + + cmd.set('gaussian_b_floor', 30) + cmd.set('mesh_radius', 0.1) + cmd.set('dot_radius', 0.2) + + cmd.fragment('gly', 'm1') + cmd.map_new('map') + + cmd.color('white') + cmd.color('red', 'elem O') + cmd.color('blue', 'elem N') + cmd.ramp_new('m1prox', 'm1', [0, 3], 'object') + cmd.orient() + + cmd.disable('*') + + for func in [ + cmd.isosurface, + cmd.isomesh, + cmd.isodot, + ]: + cmd.delete('surface') + func('surface', 'map', 1.0, 'elem N', carve=1.5) + cmd.color('m1prox', 'surface') + + img = self.get_imagearray(width=100, height=100) + self.assertImageHasColor("blue", img) + self.assertImageHasNotColor("red", img) + + def testIsodot(self): + cmd.viewport(100, 100) + + cmd.fragment('gly', 'm1') + cmd.set('gaussian_b_floor', 30) + cmd.set('mesh_width', 5) + cmd.map_new('map') + cmd.delete('m1') + + # make mesh + cmd.isodot('dot', 'map') + cmd.isodot('dot', 'map', source_state=1, state=-2) + + ## check mesh presence by color + meshcolor = 'red' + cmd.color(meshcolor, 'dot') + self.ambientOnly() + self.assertImageHasColor(meshcolor) + cmd.frame(2) + self.assertEqual(cmd.get_state(), 2) + self.assertImageHasColor(meshcolor) + + with testing.mktemp('.pse') as filename: + cmd.save(filename) + + cmd.delete('*') + self.assertImageHasNotColor(meshcolor) + + cmd.load(filename) + self.assertImageHasColor(meshcolor) + cmd.frame(2) + self.assertEqual(cmd.get_state(), 2) + self.assertImageHasColor(meshcolor) + + def testIsolevel(self): + cmd.viewport(100, 100) + + cmd.fragment('gly', 'm1') + cmd.set('gaussian_b_floor', 30) + cmd.set('mesh_width', 5) + cmd.map_new('map') + cmd.delete('m1') + + # make mesh + cmd.isodot('dot', 'map') + cmd.isodot('dot', 'map', source_state=1, state=-2) + + ## check mesh presence by color + meshcolor = 'red' + cmd.color(meshcolor, 'dot') + self.ambientOnly() + self.assertImageHasColor(meshcolor) + cmd.frame(2) + self.assertEqual(cmd.get_state(), 2) + self.assertImageHasColor(meshcolor) + + for contourlvl in range(7): + cmd.isolevel('dot', contourlvl) + self.assertImageHasColor(meshcolor) + + cmd.isolevel('dot', 10) + self.assertImageHasNotColor(meshcolor) + + def testGradient(self): + cmd.viewport(100,100) + + cmd.fragment('gly','m1') + cmd.set('gaussian_b_floor', 30) + cmd.set("mesh_width", 5) + cmd.map_new('map') + cmd.delete('m1') + + # make gradient + cmd.gradient('grad', 'map') + cmd.gradient('grad', 'map', source_state=1, state=-2) + + gradcolor = 'blue' + cmd.color(gradcolor,'grad') + self.ambientOnly() + self.assertImageHasColor(gradcolor) + cmd.frame(2) + self.assertEqual(cmd.get_state(), 2) + self.assertImageHasColor(gradcolor) + + with testing.mktemp('.pse') as filename: + cmd.save(filename) + + cmd.delete('*') + self.assertImageHasNotColor(gradcolor) + + cmd.load(filename) + self.assertImageHasColor(gradcolor) + cmd.frame(2) + self.assertEquals(cmd.get_state(), 2) + self.assertImageHasColor(gradcolor) + + def testCopy(self): + cmd.fragment('ala', 'm1') + cmd.copy('m2', 'm1') + self.assertEqual( + cmd.count_atoms('m1'), + cmd.count_atoms('m2')) + + @testing.requires_version("2.5") + def testCopy_molecule_settings(self): + cmd.pseudoatom("m1") + cmd.pseudoatom("m2") + self.assertEqual(cmd.get("surface_color", "m1"), "default") + self.assertEqual(cmd.get("surface_color", "m2"), "default") + + cmd.set("surface_color", "blue", "m1") + self.assertEqual(cmd.get("surface_color", "m1"), "blue") + self.assertEqual(cmd.get("surface_color", "m2"), "default") + + cmd.copy("m3", "m1") + cmd.copy("m4", "m2") + self.assertEqual(cmd.get("surface_color", "m3"), "blue") + self.assertEqual(cmd.get("surface_color", "m4"), "default") + + @testing.requires_version('2.4') + def testCopyMap(self): + cmd.load(self.datafile('emd_1155.ccp4'), 'map1') + cmd.copy('map2', 'map1') + self.assertEqual(cmd.get_symmetry('map1'), cmd.get_symmetry('map2')) + self.assertArrayEqual(cmd.get_volume_field('map1'), cmd.get_volume_field('map2')) + + @testing.foreach((0, 0), (1, 1)) + def testSymexp(self, matrix_mode, segi): + cmd.set("matrix_mode", matrix_mode) + cmd.load(self.datafile('1oky.pdb.gz'), 'm1') + n = cmd.count_atoms() + cmd.symexp('s', 'm1', '%m1 & resi 283', 20.0, segi=segi) + x = cmd.get_object_list() + self.assertEqual(x, [ + 'm1', + 's01000000', + 's03000000', + 's04000000', + ]) + self.assertEqual(n * 4, cmd.count_atoms()) + self.assertArrayEqual( + cmd.get_extent(), + [[40.8978, -8.901, -47.0803], [162.085, 108.416, 31.309]], + delta=1e-2) + segis = dict((name, set()) for name in x) + cmd.iterate("all", "segis[model].add(segi)", space=locals()) + self.assertEqual(segis["s01000000"], set(["B000" if segi else ""])) + self.assertEqual(segis["s03000000"], set(["D000" if segi else ""])) + self.assertEqual(segis["s04000000"], set(["E000" if segi else ""])) + + def testFragment(self): + frag_name = "ala" + cmd.fragment(frag_name) + self.assertEqual(cmd.count_atoms(frag_name), 10) + + def testCreate(self): + cmd.fragment("ala") + cmd.create("foo", "ala", 1, 1) + + names = cmd.get_names() + names.sort() + + self.assertEquals(names, ["ala", "foo"]) + + # TODO: Create a function to compare to chempy models + # m1 = cmd.get_model("foo") + # m2 = cmd.get_model("ala") + # self.assertChempyModelEquals(m1, m2) + + self.assertEquals(cmd.fit("ala", "foo"), 0.0) + + self.assertEquals(cmd.count_states(), 1) + + def testCreateMultipleStates(self): + cmd.fragment("ala") + + # simple creation + + self.assertEquals(cmd.count_states(), 1) + + cmd.create("foo", "ala", 1, 1) + + self.assertEquals(cmd.count_states(), 1) + + # creation into state 1 + + cmd.create("foo", "ala", 1, 1) + + self.assertEquals(cmd.count_states(), 1) + + # creation into state 2 + + cmd.create("foo", "ala", 1, 2) + + self.assertEquals(cmd.count_states(), 2) + + def create_many_states(self, fragment, obj, count): + cmd.fragment(fragment, obj) + for x in range(2, count + 1): + cmd.create(obj, obj, 1, x) + + def testCreateMany(self): + + # 10 states + self.create_many_states("thr", "foo", 10) + + self.assertEquals(cmd.count_states("foo"), 10) + self.assertEquals(cmd.count_states(), 10) + + # 100 states + self.create_many_states("trp", "bar", 100) + + self.assertEquals(cmd.count_states("foo"), 10) + self.assertEquals(cmd.count_states("bar"), 100) + self.assertEquals(cmd.count_states(), 100) + + # 1000 states + + self.create_many_states("ile", "bam", 1000) + + self.assertEquals(cmd.count_states(), 1000) + + @testing.requires_version('1.6') + def testCreateTargetState(self): + self.create_many_states("gly", "m1", 4) + cmd.frame(3) + + cmd.create('m2', 'm1', 0, 0) + self.assertEqual(cmd.count_states('m2'), 4) + cmd.delete('m2') + + cmd.create('m2', 'm1', 1, 0) + self.assertEqual(cmd.count_states('m2'), 1) + cmd.delete('m2') + + cmd.create('m2', 'm1', 2, 0) + self.assertEqual(cmd.count_states('m2'), 2) + cmd.delete('m2') + + cmd.create('m2', 'm1', 0, 2) + self.assertEqual(cmd.count_states('m2'), 5) + cmd.delete('m2') + + cmd.create('m2', 'm1', 1, 2) + self.assertEqual(cmd.count_states('m2'), 2) + cmd.delete('m2') + + cmd.create('m2', 'm1', 2, 2) + self.assertEqual(cmd.count_states('m2'), 2) + cmd.delete('m2') + + cmd.create('m2', 'm1', 0, -1) + self.assertEqual(cmd.count_states('m2'), 4) + cmd.create('m2', 'm1', 0, -1) + self.assertEqual(cmd.count_states('m2'), 8) + cmd.create('m2', 'm1', 2, -1) + self.assertEqual(cmd.count_states('m2'), 9) + + @testing.requires_version('2.1') + def testCreateCurrentSourceState(self): + self.create_many_states("gly", "m1", 4) + cmd.frame(3) + + cmd.create('m2', 'm1', -1, -1) + self.assertEqual(cmd.count_states('m2'), 1) + cmd.delete('m2') + + cmd.create('m2', 'm1', -1, 0) + self.assertEqual(cmd.count_states('m2'), 3) + cmd.delete('m2') + + cmd.create('m2', 'm1', -1, 1) + self.assertEqual(cmd.count_states('m2'), 1) + cmd.delete('m2') + + cmd.create('m2', 'm1', -1, 2) + self.assertEqual(cmd.count_states('m2'), 2) + cmd.delete('m2') + + # PYMOL-3372 + @testing.foreach(0, 1) + @testing.requires_version('2.4') + def testCreateDiscrete(self, discrete_source): + self.create_many_states("methanol", "m1", 2) + self.create_many_states("benzene", "m2", 2) + pymol.editing.set_discrete("m1", discrete=discrete_source) + pymol.editing.set_discrete("m2", discrete=discrete_source) + + # create new + cmd.create('dm', 'm1', 0, -1, discrete=1) + self.assertTrue(cmd.count_discrete('dm')) + self.assertEqual(cmd.count_states('dm'), 2) + self.assertEqual(cmd.count_atoms('dm'), 2 * 6) + self.assertEqual(len(cmd.get_bonds('dm')), 5) + + # append to existing + cmd.create('dm', 'm2', 0, -1, discrete=1) + self.assertTrue(cmd.count_discrete('dm')) + self.assertEqual(cmd.count_states('dm'), 4) + self.assertEqual(cmd.count_atoms('dm'), 2 * 6 + 2 * 12) + self.assertEqual(len(cmd.get_bonds('dm', 1)), 5) + self.assertEqual(len(cmd.get_bonds('dm', 4)), 12) + self.assertEqual(len(cmd.get_bonds('dm', 0)), 2 * 5 + 2 * 12) + + def testExtract(self): + cmd.fragment('ala', 'm1') + cmd.extract('m2', 'elem C') + self.assertEqual(cmd.count_atoms('m1'), 7) + self.assertEqual(cmd.count_atoms('m2'), 3) + + @unittest.skip("Not yet implemented.") + def testUnquote(self): + pass + + def testPseudoatom(self): + cmd.set('retain_order') + + cmd.pseudoatom('m1', '', 'A1', 'B2', 1, 'D', + 'E5', 'F', 7.0, 0, 9.0, 0.1, '11', 'foo12', + (13, 14, 15), 1) + cmd.pseudoatom('m2', '', 'A1', 'B2', 2, 'A', + 'E5', 'F', 7.0, 0, 9.0, 0.1, '12', 'bar12', + (13, 10, 15), 1) + + # append to m1, pos and vdw vom selection + cmd.pseudoatom('m1', 'all', 'A2', 'B2', 3, 'D', + 'E5', 'F', -1, 1, 19.0, 0.2, '13', 'com12', + None, 1, 'extent') + + r_list = [] + f_indices = [7, 9, 10, 13, 14, 15] + + cmd.iterate_state(1, 'all', + 'r_list.append([model, name, resn, resi, chain, segi, elem, ' + 'vdw, type, b, q, color, label, x, y, z])', space=locals()) + + for ref, values in zip(r_list, [ + ['m1', 'A1', 'B2', '1', 'D', 'E5', 'F', 7.0, 'ATOM', 9.0, 0.1, 11, 'foo12', 13.0, 14.0, 15.0], + ['m1', 'A2', 'B2', '3', 'D', 'E5', 'F', 2.0, 'HETATM', 19.0, 0.2, 13, 'com12', 13.0, 12.0, 15.0], + ['m2', 'A1', 'B2', '2', 'A', 'E5', 'F', 7.0, 'ATOM', 9.0, 0.1, 12, 'bar12', 13.0, 10.0, 15.0], + ]): + for i in f_indices: + values[i] = round(values[i], 1) + ref[i] = round(ref[i], 1) + self.assertEqual(ref, values) + + def testPseudoatomName(self): + cmd.pseudoatom('m1') + cmd.pseudoatom('m1') + self.assertEqual(2, cmd.count_atoms()) + self.assertEqual(1, cmd.count_atoms('name PS1')) + self.assertEqual(1, cmd.count_atoms('name PS2')) + + @testing.requires_version('2.3') + def test_set_raw_alignment(self): + cmd.fab('ACDEF', 'm1') + cmd.fab('CDE', 'm2') + index_m1 = [('m1', 12), ('m1', 23), ('m1', 35)] + index_m2 = [('m2', 2), ('m2', 13), ('m2', 25)] + raw = [list(t) for t in zip(index_m1, index_m2)] + cmd.set_raw_alignment('aln', raw) + self.assertEqual(cmd.index('m1 & aln'), index_m1) + self.assertEqual(cmd.index('m2 & aln'), index_m2) diff --git a/testing/tests/api/ctest.py b/testing/tests/api/ctest.py new file mode 100644 index 000000000..2cd0a35e2 --- /dev/null +++ b/testing/tests/api/ctest.py @@ -0,0 +1,12 @@ +import pymol +from pymol import cmd, testing + +@testing.requires_version('2.3') +class TestCTest(testing.PyMOLTestCase): + + def test2(self): + try: + status = pymol._cmd.test2() + except NotImplementedError: + self.skipTest("not compiled with --testing") + self.assertTrue(status in (0, None)) diff --git a/testing/tests/api/data/foo.cms b/testing/tests/api/data/foo.cms new file mode 100644 index 000000000..5287f0870 --- /dev/null +++ b/testing/tests/api/data/foo.cms @@ -0,0 +1,566 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_id + s_m_Corporate_ID + s_m_entry_name + i_sd_PUBCHEM\_COMPOUND\_CID + i_sd_PUBCHEM\_COMPOUND\_CANONICALIZED + i_sd_PUBCHEM\_CACTVS\_COMPLEXITY + i_sd_PUBCHEM\_CACTVS\_HBOND\_ACCEPTOR + i_sd_PUBCHEM\_CACTVS\_HBOND\_DONOR + i_sd_PUBCHEM\_CACTVS\_ROTATABLE\_BOND + s_sd_PUBCHEM\_CACTVS\_SUBSKEYS + s_sd_PUBCHEM\_IUPAC\_OPENEYE\_NAME + s_sd_PUBCHEM\_IUPAC\_CAS\_NAME + s_sd_PUBCHEM\_IUPAC\_NAME + s_sd_PUBCHEM\_IUPAC\_SYSTEMATIC\_NAME + s_sd_PUBCHEM\_IUPAC\_TRADITIONAL\_NAME + s_sd_PUBCHEM\_IUPAC\_INCHI + s_sd_PUBCHEM\_IUPAC\_INCHIKEY + r_sd_PUBCHEM\_EXACT\_MASS + s_sd_PUBCHEM\_MOLECULAR\_FORMULA + r_sd_PUBCHEM\_MOLECULAR\_WEIGHT + s_sd_PUBCHEM\_OPENEYE\_CAN\_SMILES + s_sd_PUBCHEM\_OPENEYE\_ISO\_SMILES + r_sd_PUBCHEM\_CACTVS\_TPSA + r_sd_PUBCHEM\_MONOISOTOPIC\_WEIGHT + i_sd_PUBCHEM\_TOTAL\_CHARGE + i_sd_PUBCHEM\_HEAVY\_ATOM\_COUNT + i_sd_PUBCHEM\_ATOM\_DEF\_STEREO\_COUNT + i_sd_PUBCHEM\_ATOM\_UDEF\_STEREO\_COUNT + i_sd_PUBCHEM\_BOND\_DEF\_STEREO\_COUNT + i_sd_PUBCHEM\_BOND\_UDEF\_STEREO\_COUNT + i_sd_PUBCHEM\_ISOTOPIC\_ATOM\_COUNT + i_sd_PUBCHEM\_COMPONENT\_COUNT + i_sd_PUBCHEM\_CACTVS\_TAUTO\_COUNT + s_sd_PUBCHEM\_COORDINATE\_TYPE + s_sd_PUBCHEM\_BONDANNOTATIONS + s_m_job_name + s_st_EZ_1 + s_st_EZ_2 + s_st_EZ_3 + s_st_EZ_4 + s_user_Target + r_mmod_Potential_Energy-OPLS-2005 + b_mmod_Minimization_Converged-OPLS-2005 + r_mmod_RMS_Derivative-OPLS-2005 + i_mmod_Times_Found-OPLS-2005 + r_mmod_Relative_Potential_Energy-OPLS-2005 + b_mmod_Chiralities_Consistent-OPLS-2005 + i_mmod_Conformation-OPLS-2005 + i_mmod_Serial_Number-OPLS-2005 + s_seurat_Idea_Source + s_seurat_Idea_Date + i_i_glide_lignum + r_i_docking_score + r_glide_XP_GScore + r_i_glide_gscore + r_i_glide_evdw + r_i_glide_ecoul + r_i_glide_energy + r_i_glide_einternal + r_i_glide_emodel + r_glide_XP_HBond + r_glide_XP_Reorg + i_i_glide_XP_nbrot + r_glide_XP_rmscomp + r_glide_XP_formalcharge + i_i_glide_XP_nsalt + r_glide_XP_Eint + i_i_glide_XP_specwpen + r_glide_XP_waterscore + r_glide_XP_corereorg + r_glide_XP_Rpscore + r_glide_XP_hbn + r_glide_XP_PhobEn + r_glide_XP_PhobEnHB + r_glide_XP_phobprn + r_glide_XP_LowMW + r_glide_XP_RotPenal + r_glide_XP_LipophilicEvdW + r_glide_XP_PhobEnPairHB + r_glide_XP_Electro + r_glide_XP_Sitemap + r_glide_XP_Penalties + r_glide_XP_PiStack + r_glide_XP_HBPenal + r_glide_XP_ExposPenal + r_glide_XP_PiCat + r_glide_XP_ClBr + r_glide_XP_wmscoret + i_i_glide_XP_alr2_reward + r_i_glide_ligand_efficiency + r_i_glide_ligand_efficiency_sa + r_i_glide_ligand_efficiency_ln + i_i_glide_confnum + i_i_glide_posenum + i_glide_XP_PoseRank + s_user_SMARTS + s_seurat_Registration_Database + s_seurat_Registration_Project + ::: + 11846653 + 60 + CRA-035000 + IndirubinDerivRef.1 + 11846653 + 1 + 797 + 4 + 3 + 6 + AAADceB7sAAEEAAAAAAAAAAAAAAAAWLEAAAyQAAAAAAAAFgB8AAAHgBUAAABjAjhngYwwPPZkACoAyVyVACCgCAhEiAomSE4dPgKYPrA1dGUJAhgkADYyQcciICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA== + "7-bromo-3-[3-(2-pyrrolidin-1-ylethoxyamino)-1H-indol-2-yl]indol-2-one hydrochloride" + "7-bromo-3-[3-[2-(1-pyrrolidinyl)ethoxyamino]-1H-indol-2-yl]-2-indolone hydrochloride" + "7-bromo-3-[3-(2-pyrrolidin-1-ylethoxyamino)-1H-indol-2-yl]indol-2-one hydrochloride" + "7-bromanyl-3-[3-(2-pyrrolidin-1-ylethoxyamino)-1H-indol-2-yl]indol-2-one hydrochloride" + "7-bromo-3-[3-(2-pyrrolidinoethoxyamino)-1H-indol-2-yl]indol-2-one hydrochloride" + InChI=1S/C22H21BrN4O2.ClH/c23-16-8-5-7-15-18(22(28)25-19(15)16)21-20(14-6-1-2-9-17(14)24-21)26-29-13-12-27-10-3-4-11-27;/h1-2,5-9,24,26H,3-4,10-13H2;1H + KOJJXRWTAXOIKJ-UHFFFAOYSA-N + 488.061466 + C22H22BrClN4O2 + 489.79268 + C1CCN(C1)CCONC2=C(NC3=CC=CC=C32)C4=C5C=CC=C(C5=NC4=O)Br.Cl + C1CCN(C1)CCONC2=C(NC3=CC=CC=C32)C4=C5C=CC=C(C5=NC4=O)Br.Cl + 69.7 + 488.061466 + 0 + 30 + 0 + 0 + 0 + 0 + 0 + 2 + 33 + "1 +3" + "15 16 8 +15 17 8 +17 18 8 +17 21 8 +18 22 8 +20 23 8 +20 26 8 +21 25 8 +22 27 8 +23 28 8 +25 27 8 +26 29 8 +28 30 8 +29 30 8 +6 16 8 +6 18 8" + ligprep_10 + 23_7_22_27_E + 23_18_19_22_Z + 19_25_28_29_Z + 1_27_29_28_E + 2nru + 242.156143 + 1 + 0.041914 + 1 + 0 + 1 + 1 + 1 + Singleton + 2012-07-16 + 1 + -8.262799 + -8.262799 + -8.262799 + -40.965168 + -4.657021 + -45.622189 + 1.772544 + -76.596145 + -1.210355 + 0 + 6 + 0 + 0 + 0 + 5.5 + 0 + 0 + 0 + 0 + 0 + -0.425 + -1 + 0 + 0 + 0.209294 + -4.756002 + 0 + -0.349277 + -0.73146 + 0 + 0 + 0 + 0 + 0 + 0 + 0 + 0 + -0.284924 + -0.875377 + -1.891971 + 1 + 3 + 1 + "[#1][CX4]1([#1])[CX4]([#1])([#1])[CX4]([#1])([#1])[CX4]([#1])([#1])[NX3]1[CX4]([#1])([#1])[CX4]([#1])([#1])[OX2][NX3]([#1])[cX3]1[cX3]([nX3]([#1])[cX3]2[cX3]([#1])[cX3]([cX3]([#1])[cX3]([cX3]12)[#1])[#1])[CX3]2=[CX3]3[CX3](=[CX3]([#1])[CX3](=[CX3]([BrX1])[CX3]3=[NX2][CX3]2=[OX1])[#1])[#1]" + pri + IRAK4 + m_atom[50] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_insertion_code + s_m_mmod_res + s_m_chain_name + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + s_m_grow_name + i_m_atomic_number + i_m_formal_charge + i_m_representation + i_m_visibility + s_m_atom_name + i_m_template_index + i_i_constraint + ::: + 1 58 32.566431 9.014209 -11.529159 900 " " X " " 2 -0.17950 -0.17950 "UNK " " " " " 35 0 0 1 "" 0 0 + 2 16 27.963263 10.710252 -4.878984 900 " " X " " 2 -0.32250 -0.32250 "UNK " " " " " 8 0 0 1 "" 0 0 + 3 15 30.719120 5.403823 -7.622820 900 " " X " " 2 -0.22250 -0.22250 "UNK " " " " " 8 0 0 1 "" 0 0 + 4 26 29.438789 13.764253 -6.357063 900 " " X " " 2 -0.63000 -0.63000 "UNK " " " " " 7 0 0 1 "" 0 0 + 5 25 29.356193 6.382694 -5.106478 900 " " X " " 2 -0.47860 -0.47860 "UNK " " " " " 7 0 0 1 "" 0 0 + 6 25 28.258653 9.750018 -5.886343 900 " " X " " 2 -0.48000 -0.48000 "UNK " " " " " 7 0 0 1 "" 0 0 + 7 25 31.347681 7.162493 -9.023005 900 " " X " " 2 -0.51220 -0.51220 "UNK " " " " " 7 0 0 1 "" 0 0 + 8 3 29.116370 14.536253 -7.551924 900 " " X " " 2 0.09000 0.09000 "UNK " " " " " 6 0 0 1 "" 0 0 + 9 3 30.867113 13.494904 -6.479426 900 " " X " " 2 0.09000 0.09000 "UNK " " " " " 6 0 0 1 "" 0 0 + 10 3 31.434049 14.842080 -6.927356 900 " " X " " 2 -0.12000 -0.12000 "UNK " " " " " 6 0 0 1 "" 0 0 + 11 3 30.271796 15.533392 -7.639348 900 " " X " " 2 -0.12000 -0.12000 "UNK " " " " " 6 0 0 1 "" 0 0 + 12 3 28.656062 12.520779 -6.286705 900 " " X " " 2 0.09000 0.09000 "UNK " " " " " 6 0 0 1 "" 0 0 + 13 3 28.871748 11.793571 -4.951657 900 " " X " " 2 0.10250 0.10250 "UNK " " " " " 6 0 0 1 "" 0 0 + 14 2 28.562417 8.472060 -5.378612 900 " " X " " 2 0.08100 0.08100 "UNK " " " " " 6 0 0 1 "" 0 0 + 15 2 29.399099 7.514600 -5.898080 900 " " X " " 2 0.08570 0.08570 "UNK " " " " " 6 0 0 1 "" 0 0 + 16 2 27.970260 7.897733 -4.193670 900 " " X " " 2 0.12330 0.12330 "UNK " " " " " 6 0 0 1 "" 0 0 + 17 2 28.496717 6.576589 -4.041765 900 " " X " " 2 0.28600 0.28600 "UNK " " " " " 6 0 0 1 "" 0 0 + 18 2 30.172059 7.670065 -7.094616 900 " " X " " 2 -0.05670 -0.05670 "UNK " " " " " 6 0 0 1 "" 0 0 + 19 2 30.417589 8.792581 -7.765390 900 " " X " " 2 -0.00330 -0.00330 "UNK " " " " " 6 0 0 1 "" 0 0 + 20 2 27.034679 8.329951 -3.221010 900 " " X " " 2 -0.22430 -0.22430 "UNK " " " " " 6 0 0 1 "" 0 0 + 21 2 28.121300 5.740486 -2.974363 900 " " X " " 2 -0.35410 -0.35410 "UNK " " " " " 6 0 0 1 "" 0 0 + 22 2 31.151349 8.410070 -8.943504 900 " " X " " 2 0.39630 0.39630 "UNK " " " " " 6 0 0 1 "" 0 0 + 23 2 30.752160 6.602197 -7.897768 900 " " X " " 2 0.40170 0.40170 "UNK " " " " " 6 0 0 1 "" 0 0 + 24 2 26.653268 7.498322 -2.148589 900 " " X " " 2 -0.22220 -0.22220 "UNK " " " " " 6 0 0 1 "" 0 0 + 25 2 30.106910 10.192144 -7.516356 900 " " X " " 2 -0.11500 -0.11500 "UNK " " " " " 6 0 0 1 "" 0 0 + 26 2 27.196184 6.205771 -2.022753 900 " " X " " 2 -0.08880 -0.08880 "UNK " " " " " 6 0 0 1 "" 0 0 + 27 2 31.561784 9.467172 -9.883175 900 " " X " " 2 0.17620 0.17620 "UNK " " " " " 6 0 0 1 "" 0 0 + 28 2 30.502301 11.128560 -8.409543 900 " " X " " 2 -0.11500 -0.11500 "UNK " " " " " 6 0 0 1 "" 0 0 + 29 2 31.242672 10.755357 -9.620176 900 " " X " " 2 -0.11500 -0.11500 "UNK " " " " " 6 0 0 1 "" 0 0 + 30 41 28.144072 15.024276 -7.484337 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 + 31 41 29.112605 13.895402 -8.433625 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 + 32 41 31.307337 13.142752 -5.546531 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 + 33 41 31.051555 12.742108 -7.245831 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 + 34 41 30.507658 15.780301 -8.674484 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 + 35 41 30.015902 16.462402 -7.129874 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 + 36 41 32.300451 14.713944 -7.576226 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 + 37 41 31.752302 15.429582 -6.066160 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 + 38 41 27.598497 12.771746 -6.379393 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 + 39 41 28.900222 11.865435 -7.124122 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 + 40 41 29.894529 11.421590 -4.873902 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 + 41 41 28.701737 12.482768 -4.124452 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 + 42 43 29.886419 5.546303 -5.303814 900 " " X " " 2 0.35770 0.35770 "UNK " " " " " 1 0 0 1 "" 0 0 + 43 43 28.930597 10.152172 -6.524142 900 " " X " " 2 0.38000 0.38000 "UNK " " " " " 1 0 0 1 "" 0 0 + 44 41 26.603542 9.316603 -3.300507 900 " " X " " 2 0.16990 0.16990 "UNK " " " " " 1 0 0 1 "" 0 0 + 45 41 28.537276 4.747708 -2.887087 900 " " X " " 2 0.17960 0.17960 "UNK " " " " " 1 0 0 1 "" 0 0 + 46 41 29.582448 10.482639 -6.618504 900 " " X " " 2 0.11500 0.11500 "UNK " " " " " 1 0 0 1 "" 0 0 + 47 41 25.939670 7.854577 -1.420088 900 " " X " " 2 0.14890 0.14890 "UNK " " " " " 1 0 0 1 "" 0 0 + 48 41 26.900206 5.571940 -1.199619 900 " " X " " 2 0.13590 0.13590 "UNK " " " " " 1 0 0 1 "" 0 0 + 49 41 30.279923 12.169004 -8.222403 900 " " X " " 2 0.11500 0.11500 "UNK " " " " " 1 0 0 1 "" 0 0 + 50 41 31.543113 11.526923 -10.313720 900 " " X " " 2 0.11500 0.11500 "UNK " " " " " 1 0 0 1 "" 0 0 + ::: + } + m_bond[108] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + b_m_thin_bond + ::: + 1 1 27 1 1 1 0 + 2 2 6 1 1 1 0 + 3 2 13 1 1 1 0 + 4 3 23 2 1 1 0 + 5 4 8 1 1 1 0 + 6 4 9 1 1 1 0 + 7 4 12 1 1 1 0 + 8 5 15 1 1 1 0 + 9 5 17 1 1 1 0 + 10 5 42 1 1 1 0 + 11 6 2 1 1 1 0 + 12 6 14 1 1 1 0 + 13 6 43 1 1 1 0 + 14 7 22 2 1 1 0 + 15 7 23 1 1 1 0 + 16 8 4 1 1 1 0 + 17 8 11 1 1 1 0 + 18 8 30 1 1 1 0 + 19 8 31 1 1 1 0 + 20 9 4 1 1 1 0 + 21 9 10 1 1 1 0 + 22 9 32 1 1 1 0 + 23 9 33 1 1 1 0 + 24 10 9 1 1 1 0 + 25 10 11 1 1 1 0 + 26 10 36 1 1 1 0 + 27 10 37 1 1 1 0 + 28 11 8 1 1 1 0 + 29 11 10 1 1 1 0 + 30 11 34 1 1 1 0 + 31 11 35 1 1 1 0 + 32 12 4 1 1 1 0 + 33 12 13 1 1 1 0 + 34 12 38 1 1 1 0 + 35 12 39 1 1 1 0 + 36 13 2 1 1 1 0 + 37 13 12 1 1 1 0 + 38 13 40 1 1 1 0 + 39 13 41 1 1 1 0 + 40 14 6 1 1 1 0 + 41 14 15 2 1 1 0 + 42 14 16 1 1 1 0 + 43 15 5 1 1 1 0 + 44 15 14 2 1 1 0 + 45 15 18 1 1 1 0 + 46 16 14 1 1 1 0 + 47 16 17 1 1 1 0 + 48 16 20 2 1 1 0 + 49 17 5 1 1 1 0 + 50 17 16 1 1 1 0 + 51 17 21 2 1 1 0 + 52 18 15 1 1 1 0 + 53 18 19 2 1 1 0 + 54 18 23 1 1 1 0 + 55 19 18 2 1 1 0 + 56 19 22 1 1 1 0 + 57 19 25 1 1 1 0 + 58 20 16 2 1 1 0 + 59 20 24 1 1 1 0 + 60 20 44 1 1 1 0 + 61 21 17 2 1 1 0 + 62 21 26 1 1 1 0 + 63 21 45 1 1 1 0 + 64 22 7 2 1 1 0 + 65 22 19 1 1 1 0 + 66 22 27 1 1 1 0 + 67 23 3 2 1 1 0 + 68 23 7 1 1 1 0 + 69 23 18 1 1 1 0 + 70 24 20 1 1 1 0 + 71 24 26 2 1 1 0 + 72 24 47 1 1 1 0 + 73 25 19 1 1 1 0 + 74 25 28 2 1 1 0 + 75 25 46 1 1 1 0 + 76 26 21 1 1 1 0 + 77 26 24 2 1 1 0 + 78 26 48 1 1 1 0 + 79 27 1 1 1 1 0 + 80 27 22 1 1 1 0 + 81 27 29 2 1 1 0 + 82 28 25 2 1 1 0 + 83 28 29 1 1 1 0 + 84 28 49 1 1 1 0 + 85 29 27 2 1 1 0 + 86 29 28 1 1 1 0 + 87 29 50 1 1 1 0 + 88 30 8 1 1 1 0 + 89 31 8 1 1 1 0 + 90 32 9 1 1 1 0 + 91 33 9 1 1 1 0 + 92 34 11 1 1 1 0 + 93 35 11 1 1 1 0 + 94 36 10 1 1 1 0 + 95 37 10 1 1 1 0 + 96 38 12 1 1 1 0 + 97 39 12 1 1 1 0 + 98 40 13 1 1 1 0 + 99 41 13 1 1 1 0 + 100 42 5 1 1 1 0 + 101 43 6 1 1 1 0 + 102 44 20 1 1 1 0 + 103 45 21 1 1 1 0 + 104 46 25 1 1 1 0 + 105 47 24 1 1 1 0 + 106 48 26 1 1 1 0 + 107 49 28 1 1 1 0 + 108 50 29 1 1 1 0 + ::: + } + m_glide_XPvisualizer { + i_glide_XP_impact_version + s_glide_XPviz_ligname + i_glide_XPviz_lignum + i_glide_XPviz_posenum + r_glide_XP_GScore + r_i_docking_score + r_epik_State_Penalty + r_glide_XP_LowMW + r_glide_XP_RotPenal + r_glide_XP_LipophilicEvdW + r_glide_XP_HBond + r_glide_XP_PhobEnPairHB + r_glide_XP_Electro + r_glide_XP_Sitemap + r_glide_XP_Penalties + r_glide_XP_PhobEn + r_glide_XP_PiStack + r_glide_XP_PhobEnHB + r_glide_XP_HBPenal + r_glide_XP_ExposPenal + r_glide_XP_PiCat + r_glide_XP_ClBr + ::: + 58023 + 2NRY + 1 + 3 + -8.26279916705043 + -8.26279916705043 + 0.0000 + 0 + 0.20929440116094 + -4.7560017889929 + -1.21035502268359 + 0 + -0.34927656344424 + -0.731460193090638 + 0 + -0.425 + 0 + -1 + 0 + 0 + 0 + 0 + m_glide_XPviz_hbonds[3] { + i_glide_XPviz_ihbl + i_glide_XPviz_ihbp + r_glide_XPviz_hbsct + ::: + 1 42 803 -0.538398417884031 + 2 3 3122 -0.671956604799558 + 3 4 4648 0 + ::: + } + m_glide_XPviz_phobpack { + i_glide_XPviz_ngpp + r_glide_XPviz_phobsc + ::: + 1 + -0.708333333333333 + m_glide_XPviz_phobgroups[1] { + i_glide_XPviz_phobgroup_nat + i_glide_XPviz_phobgroup_nres + r_glide_XPviz_phobgroup_param + ::: + 1 8 8 -0.708333333333333 + ::: + } + m_glide_XPviz_phobatsc[8] { + i_glide_XPviz_phobatgroup + i_glide_XPviz_phobatscat + r_glide_XPviz_phobatscpar + ::: + 1 1 1 -0.075 + 2 1 18 -0 + 3 1 19 -0 + 4 1 22 -0.075 + 5 1 25 -0 + 6 1 27 -0.1 + 7 1 28 -0 + 8 1 29 -0.175 + ::: + } + m_glide_XPviz_pack_res[8] { + i_glide_XPviz_pack_resgroup + i_glide_XPviz_pack_resnum + ::: + 1 1 200 + 2 1 211 + 3 1 213 + 4 1 197 + 5 1 262 + 6 1 318 + 7 1 246 + 8 1 264 + ::: + } + } + m_glide_XPviz_phobcon_hb[1] { + i_glide_XPviz_phobcon_ligat + i_glide_XPviz_phobcon_protat + r_glide_XPviz_phobcon_param + ::: + 1 3 3122 -1 + ::: + } + m_glide_XPviz_rotbonds[5] { + i_glide_XPviz_rotbondat1 + i_glide_XPviz_rotbondat2 + ::: + 1 12 13 + 2 2 13 + 3 2 6 + 4 14 6 + 5 15 18 + ::: + } + m_glide_XPviz_watmol[20] { + r_glide_XPviz_watmolx + r_glide_XPviz_watmoly + r_glide_XPviz_watmolz + ::: + 1 31.9356269204469 14.9735831022274 -11.3523038455092 + 2 34.2689602537803 6.30691643556071 -10.1856371788426 + 3 26.4356269204469 14.8069164355607 -5.01897051217589 + 4 28.7689602537803 5.14024976889404 0.814362821157447 + 5 29.2689602537803 16.9735831022274 -4.68563717884255 + 6 23.2689602537803 8.30691643556071 -2.85230384550922 + 7 25.7689602537803 11.8069164355607 -2.35230384550922 + 8 24.7689602537803 6.80691643556071 0.647696154490781 + 9 25.7689602537803 14.9735831022274 -1.01897051217589 + 10 30.2689602537803 19.140249768894 -8.68563717884255 + 11 23.9356269204469 10.4735831022274 -0.685637178842553 + 12 26.7689602537803 2.47358310222738 -1.85230384550922 + 13 23.4356269204469 5.47358310222737 -2.35230384550922 + 14 30.1022935871136 19.4735831022274 -3.68563717884255 + 15 33.2689602537803 19.3069164355607 -9.85230384550922 + 16 24.7689602537803 3.80691643556071 -0.352303845509219 + 17 23.7689602537803 14.3069164355607 -3.85230384550922 + 18 25.4356269204469 4.80691643556071 2.64769615449078 + 19 29.4356269204469 20.9735831022274 -6.51897051217589 + 20 26.6022935871136 2.47358310222738 1.31436282115745 + ::: + } + } +} + diff --git a/testing/tests/api/data/foo.cms.gz b/testing/tests/api/data/foo.cms.gz new file mode 100644 index 000000000..dd6047fa9 Binary files /dev/null and b/testing/tests/api/data/foo.cms.gz differ diff --git a/testing/tests/api/data/foo.mae b/testing/tests/api/data/foo.mae new file mode 100644 index 000000000..5287f0870 --- /dev/null +++ b/testing/tests/api/data/foo.mae @@ -0,0 +1,566 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_id + s_m_Corporate_ID + s_m_entry_name + i_sd_PUBCHEM\_COMPOUND\_CID + i_sd_PUBCHEM\_COMPOUND\_CANONICALIZED + i_sd_PUBCHEM\_CACTVS\_COMPLEXITY + i_sd_PUBCHEM\_CACTVS\_HBOND\_ACCEPTOR + i_sd_PUBCHEM\_CACTVS\_HBOND\_DONOR + i_sd_PUBCHEM\_CACTVS\_ROTATABLE\_BOND + s_sd_PUBCHEM\_CACTVS\_SUBSKEYS + s_sd_PUBCHEM\_IUPAC\_OPENEYE\_NAME + s_sd_PUBCHEM\_IUPAC\_CAS\_NAME + s_sd_PUBCHEM\_IUPAC\_NAME + s_sd_PUBCHEM\_IUPAC\_SYSTEMATIC\_NAME + s_sd_PUBCHEM\_IUPAC\_TRADITIONAL\_NAME + s_sd_PUBCHEM\_IUPAC\_INCHI + s_sd_PUBCHEM\_IUPAC\_INCHIKEY + r_sd_PUBCHEM\_EXACT\_MASS + s_sd_PUBCHEM\_MOLECULAR\_FORMULA + r_sd_PUBCHEM\_MOLECULAR\_WEIGHT + s_sd_PUBCHEM\_OPENEYE\_CAN\_SMILES + s_sd_PUBCHEM\_OPENEYE\_ISO\_SMILES + r_sd_PUBCHEM\_CACTVS\_TPSA + r_sd_PUBCHEM\_MONOISOTOPIC\_WEIGHT + i_sd_PUBCHEM\_TOTAL\_CHARGE + i_sd_PUBCHEM\_HEAVY\_ATOM\_COUNT + i_sd_PUBCHEM\_ATOM\_DEF\_STEREO\_COUNT + i_sd_PUBCHEM\_ATOM\_UDEF\_STEREO\_COUNT + i_sd_PUBCHEM\_BOND\_DEF\_STEREO\_COUNT + i_sd_PUBCHEM\_BOND\_UDEF\_STEREO\_COUNT + i_sd_PUBCHEM\_ISOTOPIC\_ATOM\_COUNT + i_sd_PUBCHEM\_COMPONENT\_COUNT + i_sd_PUBCHEM\_CACTVS\_TAUTO\_COUNT + s_sd_PUBCHEM\_COORDINATE\_TYPE + s_sd_PUBCHEM\_BONDANNOTATIONS + s_m_job_name + s_st_EZ_1 + s_st_EZ_2 + s_st_EZ_3 + s_st_EZ_4 + s_user_Target + r_mmod_Potential_Energy-OPLS-2005 + b_mmod_Minimization_Converged-OPLS-2005 + r_mmod_RMS_Derivative-OPLS-2005 + i_mmod_Times_Found-OPLS-2005 + r_mmod_Relative_Potential_Energy-OPLS-2005 + b_mmod_Chiralities_Consistent-OPLS-2005 + i_mmod_Conformation-OPLS-2005 + i_mmod_Serial_Number-OPLS-2005 + s_seurat_Idea_Source + s_seurat_Idea_Date + i_i_glide_lignum + r_i_docking_score + r_glide_XP_GScore + r_i_glide_gscore + r_i_glide_evdw + r_i_glide_ecoul + r_i_glide_energy + r_i_glide_einternal + r_i_glide_emodel + r_glide_XP_HBond + r_glide_XP_Reorg + i_i_glide_XP_nbrot + r_glide_XP_rmscomp + r_glide_XP_formalcharge + i_i_glide_XP_nsalt + r_glide_XP_Eint + i_i_glide_XP_specwpen + r_glide_XP_waterscore + r_glide_XP_corereorg + r_glide_XP_Rpscore + r_glide_XP_hbn + r_glide_XP_PhobEn + r_glide_XP_PhobEnHB + r_glide_XP_phobprn + r_glide_XP_LowMW + r_glide_XP_RotPenal + r_glide_XP_LipophilicEvdW + r_glide_XP_PhobEnPairHB + r_glide_XP_Electro + r_glide_XP_Sitemap + r_glide_XP_Penalties + r_glide_XP_PiStack + r_glide_XP_HBPenal + r_glide_XP_ExposPenal + r_glide_XP_PiCat + r_glide_XP_ClBr + r_glide_XP_wmscoret + i_i_glide_XP_alr2_reward + r_i_glide_ligand_efficiency + r_i_glide_ligand_efficiency_sa + r_i_glide_ligand_efficiency_ln + i_i_glide_confnum + i_i_glide_posenum + i_glide_XP_PoseRank + s_user_SMARTS + s_seurat_Registration_Database + s_seurat_Registration_Project + ::: + 11846653 + 60 + CRA-035000 + IndirubinDerivRef.1 + 11846653 + 1 + 797 + 4 + 3 + 6 + AAADceB7sAAEEAAAAAAAAAAAAAAAAWLEAAAyQAAAAAAAAFgB8AAAHgBUAAABjAjhngYwwPPZkACoAyVyVACCgCAhEiAomSE4dPgKYPrA1dGUJAhgkADYyQcciICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA== + "7-bromo-3-[3-(2-pyrrolidin-1-ylethoxyamino)-1H-indol-2-yl]indol-2-one hydrochloride" + "7-bromo-3-[3-[2-(1-pyrrolidinyl)ethoxyamino]-1H-indol-2-yl]-2-indolone hydrochloride" + "7-bromo-3-[3-(2-pyrrolidin-1-ylethoxyamino)-1H-indol-2-yl]indol-2-one hydrochloride" + "7-bromanyl-3-[3-(2-pyrrolidin-1-ylethoxyamino)-1H-indol-2-yl]indol-2-one hydrochloride" + "7-bromo-3-[3-(2-pyrrolidinoethoxyamino)-1H-indol-2-yl]indol-2-one hydrochloride" + InChI=1S/C22H21BrN4O2.ClH/c23-16-8-5-7-15-18(22(28)25-19(15)16)21-20(14-6-1-2-9-17(14)24-21)26-29-13-12-27-10-3-4-11-27;/h1-2,5-9,24,26H,3-4,10-13H2;1H + KOJJXRWTAXOIKJ-UHFFFAOYSA-N + 488.061466 + C22H22BrClN4O2 + 489.79268 + C1CCN(C1)CCONC2=C(NC3=CC=CC=C32)C4=C5C=CC=C(C5=NC4=O)Br.Cl + C1CCN(C1)CCONC2=C(NC3=CC=CC=C32)C4=C5C=CC=C(C5=NC4=O)Br.Cl + 69.7 + 488.061466 + 0 + 30 + 0 + 0 + 0 + 0 + 0 + 2 + 33 + "1 +3" + "15 16 8 +15 17 8 +17 18 8 +17 21 8 +18 22 8 +20 23 8 +20 26 8 +21 25 8 +22 27 8 +23 28 8 +25 27 8 +26 29 8 +28 30 8 +29 30 8 +6 16 8 +6 18 8" + ligprep_10 + 23_7_22_27_E + 23_18_19_22_Z + 19_25_28_29_Z + 1_27_29_28_E + 2nru + 242.156143 + 1 + 0.041914 + 1 + 0 + 1 + 1 + 1 + Singleton + 2012-07-16 + 1 + -8.262799 + -8.262799 + -8.262799 + -40.965168 + -4.657021 + -45.622189 + 1.772544 + -76.596145 + -1.210355 + 0 + 6 + 0 + 0 + 0 + 5.5 + 0 + 0 + 0 + 0 + 0 + -0.425 + -1 + 0 + 0 + 0.209294 + -4.756002 + 0 + -0.349277 + -0.73146 + 0 + 0 + 0 + 0 + 0 + 0 + 0 + 0 + -0.284924 + -0.875377 + -1.891971 + 1 + 3 + 1 + "[#1][CX4]1([#1])[CX4]([#1])([#1])[CX4]([#1])([#1])[CX4]([#1])([#1])[NX3]1[CX4]([#1])([#1])[CX4]([#1])([#1])[OX2][NX3]([#1])[cX3]1[cX3]([nX3]([#1])[cX3]2[cX3]([#1])[cX3]([cX3]([#1])[cX3]([cX3]12)[#1])[#1])[CX3]2=[CX3]3[CX3](=[CX3]([#1])[CX3](=[CX3]([BrX1])[CX3]3=[NX2][CX3]2=[OX1])[#1])[#1]" + pri + IRAK4 + m_atom[50] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_insertion_code + s_m_mmod_res + s_m_chain_name + i_m_color + r_m_charge1 + r_m_charge2 + s_m_pdb_residue_name + s_m_pdb_atom_name + s_m_grow_name + i_m_atomic_number + i_m_formal_charge + i_m_representation + i_m_visibility + s_m_atom_name + i_m_template_index + i_i_constraint + ::: + 1 58 32.566431 9.014209 -11.529159 900 " " X " " 2 -0.17950 -0.17950 "UNK " " " " " 35 0 0 1 "" 0 0 + 2 16 27.963263 10.710252 -4.878984 900 " " X " " 2 -0.32250 -0.32250 "UNK " " " " " 8 0 0 1 "" 0 0 + 3 15 30.719120 5.403823 -7.622820 900 " " X " " 2 -0.22250 -0.22250 "UNK " " " " " 8 0 0 1 "" 0 0 + 4 26 29.438789 13.764253 -6.357063 900 " " X " " 2 -0.63000 -0.63000 "UNK " " " " " 7 0 0 1 "" 0 0 + 5 25 29.356193 6.382694 -5.106478 900 " " X " " 2 -0.47860 -0.47860 "UNK " " " " " 7 0 0 1 "" 0 0 + 6 25 28.258653 9.750018 -5.886343 900 " " X " " 2 -0.48000 -0.48000 "UNK " " " " " 7 0 0 1 "" 0 0 + 7 25 31.347681 7.162493 -9.023005 900 " " X " " 2 -0.51220 -0.51220 "UNK " " " " " 7 0 0 1 "" 0 0 + 8 3 29.116370 14.536253 -7.551924 900 " " X " " 2 0.09000 0.09000 "UNK " " " " " 6 0 0 1 "" 0 0 + 9 3 30.867113 13.494904 -6.479426 900 " " X " " 2 0.09000 0.09000 "UNK " " " " " 6 0 0 1 "" 0 0 + 10 3 31.434049 14.842080 -6.927356 900 " " X " " 2 -0.12000 -0.12000 "UNK " " " " " 6 0 0 1 "" 0 0 + 11 3 30.271796 15.533392 -7.639348 900 " " X " " 2 -0.12000 -0.12000 "UNK " " " " " 6 0 0 1 "" 0 0 + 12 3 28.656062 12.520779 -6.286705 900 " " X " " 2 0.09000 0.09000 "UNK " " " " " 6 0 0 1 "" 0 0 + 13 3 28.871748 11.793571 -4.951657 900 " " X " " 2 0.10250 0.10250 "UNK " " " " " 6 0 0 1 "" 0 0 + 14 2 28.562417 8.472060 -5.378612 900 " " X " " 2 0.08100 0.08100 "UNK " " " " " 6 0 0 1 "" 0 0 + 15 2 29.399099 7.514600 -5.898080 900 " " X " " 2 0.08570 0.08570 "UNK " " " " " 6 0 0 1 "" 0 0 + 16 2 27.970260 7.897733 -4.193670 900 " " X " " 2 0.12330 0.12330 "UNK " " " " " 6 0 0 1 "" 0 0 + 17 2 28.496717 6.576589 -4.041765 900 " " X " " 2 0.28600 0.28600 "UNK " " " " " 6 0 0 1 "" 0 0 + 18 2 30.172059 7.670065 -7.094616 900 " " X " " 2 -0.05670 -0.05670 "UNK " " " " " 6 0 0 1 "" 0 0 + 19 2 30.417589 8.792581 -7.765390 900 " " X " " 2 -0.00330 -0.00330 "UNK " " " " " 6 0 0 1 "" 0 0 + 20 2 27.034679 8.329951 -3.221010 900 " " X " " 2 -0.22430 -0.22430 "UNK " " " " " 6 0 0 1 "" 0 0 + 21 2 28.121300 5.740486 -2.974363 900 " " X " " 2 -0.35410 -0.35410 "UNK " " " " " 6 0 0 1 "" 0 0 + 22 2 31.151349 8.410070 -8.943504 900 " " X " " 2 0.39630 0.39630 "UNK " " " " " 6 0 0 1 "" 0 0 + 23 2 30.752160 6.602197 -7.897768 900 " " X " " 2 0.40170 0.40170 "UNK " " " " " 6 0 0 1 "" 0 0 + 24 2 26.653268 7.498322 -2.148589 900 " " X " " 2 -0.22220 -0.22220 "UNK " " " " " 6 0 0 1 "" 0 0 + 25 2 30.106910 10.192144 -7.516356 900 " " X " " 2 -0.11500 -0.11500 "UNK " " " " " 6 0 0 1 "" 0 0 + 26 2 27.196184 6.205771 -2.022753 900 " " X " " 2 -0.08880 -0.08880 "UNK " " " " " 6 0 0 1 "" 0 0 + 27 2 31.561784 9.467172 -9.883175 900 " " X " " 2 0.17620 0.17620 "UNK " " " " " 6 0 0 1 "" 0 0 + 28 2 30.502301 11.128560 -8.409543 900 " " X " " 2 -0.11500 -0.11500 "UNK " " " " " 6 0 0 1 "" 0 0 + 29 2 31.242672 10.755357 -9.620176 900 " " X " " 2 -0.11500 -0.11500 "UNK " " " " " 6 0 0 1 "" 0 0 + 30 41 28.144072 15.024276 -7.484337 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 + 31 41 29.112605 13.895402 -8.433625 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 + 32 41 31.307337 13.142752 -5.546531 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 + 33 41 31.051555 12.742108 -7.245831 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 + 34 41 30.507658 15.780301 -8.674484 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 + 35 41 30.015902 16.462402 -7.129874 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 + 36 41 32.300451 14.713944 -7.576226 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 + 37 41 31.752302 15.429582 -6.066160 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 + 38 41 27.598497 12.771746 -6.379393 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 + 39 41 28.900222 11.865435 -7.124122 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 + 40 41 29.894529 11.421590 -4.873902 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 + 41 41 28.701737 12.482768 -4.124452 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0 + 42 43 29.886419 5.546303 -5.303814 900 " " X " " 2 0.35770 0.35770 "UNK " " " " " 1 0 0 1 "" 0 0 + 43 43 28.930597 10.152172 -6.524142 900 " " X " " 2 0.38000 0.38000 "UNK " " " " " 1 0 0 1 "" 0 0 + 44 41 26.603542 9.316603 -3.300507 900 " " X " " 2 0.16990 0.16990 "UNK " " " " " 1 0 0 1 "" 0 0 + 45 41 28.537276 4.747708 -2.887087 900 " " X " " 2 0.17960 0.17960 "UNK " " " " " 1 0 0 1 "" 0 0 + 46 41 29.582448 10.482639 -6.618504 900 " " X " " 2 0.11500 0.11500 "UNK " " " " " 1 0 0 1 "" 0 0 + 47 41 25.939670 7.854577 -1.420088 900 " " X " " 2 0.14890 0.14890 "UNK " " " " " 1 0 0 1 "" 0 0 + 48 41 26.900206 5.571940 -1.199619 900 " " X " " 2 0.13590 0.13590 "UNK " " " " " 1 0 0 1 "" 0 0 + 49 41 30.279923 12.169004 -8.222403 900 " " X " " 2 0.11500 0.11500 "UNK " " " " " 1 0 0 1 "" 0 0 + 50 41 31.543113 11.526923 -10.313720 900 " " X " " 2 0.11500 0.11500 "UNK " " " " " 1 0 0 1 "" 0 0 + ::: + } + m_bond[108] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + i_m_from_rep + i_m_to_rep + b_m_thin_bond + ::: + 1 1 27 1 1 1 0 + 2 2 6 1 1 1 0 + 3 2 13 1 1 1 0 + 4 3 23 2 1 1 0 + 5 4 8 1 1 1 0 + 6 4 9 1 1 1 0 + 7 4 12 1 1 1 0 + 8 5 15 1 1 1 0 + 9 5 17 1 1 1 0 + 10 5 42 1 1 1 0 + 11 6 2 1 1 1 0 + 12 6 14 1 1 1 0 + 13 6 43 1 1 1 0 + 14 7 22 2 1 1 0 + 15 7 23 1 1 1 0 + 16 8 4 1 1 1 0 + 17 8 11 1 1 1 0 + 18 8 30 1 1 1 0 + 19 8 31 1 1 1 0 + 20 9 4 1 1 1 0 + 21 9 10 1 1 1 0 + 22 9 32 1 1 1 0 + 23 9 33 1 1 1 0 + 24 10 9 1 1 1 0 + 25 10 11 1 1 1 0 + 26 10 36 1 1 1 0 + 27 10 37 1 1 1 0 + 28 11 8 1 1 1 0 + 29 11 10 1 1 1 0 + 30 11 34 1 1 1 0 + 31 11 35 1 1 1 0 + 32 12 4 1 1 1 0 + 33 12 13 1 1 1 0 + 34 12 38 1 1 1 0 + 35 12 39 1 1 1 0 + 36 13 2 1 1 1 0 + 37 13 12 1 1 1 0 + 38 13 40 1 1 1 0 + 39 13 41 1 1 1 0 + 40 14 6 1 1 1 0 + 41 14 15 2 1 1 0 + 42 14 16 1 1 1 0 + 43 15 5 1 1 1 0 + 44 15 14 2 1 1 0 + 45 15 18 1 1 1 0 + 46 16 14 1 1 1 0 + 47 16 17 1 1 1 0 + 48 16 20 2 1 1 0 + 49 17 5 1 1 1 0 + 50 17 16 1 1 1 0 + 51 17 21 2 1 1 0 + 52 18 15 1 1 1 0 + 53 18 19 2 1 1 0 + 54 18 23 1 1 1 0 + 55 19 18 2 1 1 0 + 56 19 22 1 1 1 0 + 57 19 25 1 1 1 0 + 58 20 16 2 1 1 0 + 59 20 24 1 1 1 0 + 60 20 44 1 1 1 0 + 61 21 17 2 1 1 0 + 62 21 26 1 1 1 0 + 63 21 45 1 1 1 0 + 64 22 7 2 1 1 0 + 65 22 19 1 1 1 0 + 66 22 27 1 1 1 0 + 67 23 3 2 1 1 0 + 68 23 7 1 1 1 0 + 69 23 18 1 1 1 0 + 70 24 20 1 1 1 0 + 71 24 26 2 1 1 0 + 72 24 47 1 1 1 0 + 73 25 19 1 1 1 0 + 74 25 28 2 1 1 0 + 75 25 46 1 1 1 0 + 76 26 21 1 1 1 0 + 77 26 24 2 1 1 0 + 78 26 48 1 1 1 0 + 79 27 1 1 1 1 0 + 80 27 22 1 1 1 0 + 81 27 29 2 1 1 0 + 82 28 25 2 1 1 0 + 83 28 29 1 1 1 0 + 84 28 49 1 1 1 0 + 85 29 27 2 1 1 0 + 86 29 28 1 1 1 0 + 87 29 50 1 1 1 0 + 88 30 8 1 1 1 0 + 89 31 8 1 1 1 0 + 90 32 9 1 1 1 0 + 91 33 9 1 1 1 0 + 92 34 11 1 1 1 0 + 93 35 11 1 1 1 0 + 94 36 10 1 1 1 0 + 95 37 10 1 1 1 0 + 96 38 12 1 1 1 0 + 97 39 12 1 1 1 0 + 98 40 13 1 1 1 0 + 99 41 13 1 1 1 0 + 100 42 5 1 1 1 0 + 101 43 6 1 1 1 0 + 102 44 20 1 1 1 0 + 103 45 21 1 1 1 0 + 104 46 25 1 1 1 0 + 105 47 24 1 1 1 0 + 106 48 26 1 1 1 0 + 107 49 28 1 1 1 0 + 108 50 29 1 1 1 0 + ::: + } + m_glide_XPvisualizer { + i_glide_XP_impact_version + s_glide_XPviz_ligname + i_glide_XPviz_lignum + i_glide_XPviz_posenum + r_glide_XP_GScore + r_i_docking_score + r_epik_State_Penalty + r_glide_XP_LowMW + r_glide_XP_RotPenal + r_glide_XP_LipophilicEvdW + r_glide_XP_HBond + r_glide_XP_PhobEnPairHB + r_glide_XP_Electro + r_glide_XP_Sitemap + r_glide_XP_Penalties + r_glide_XP_PhobEn + r_glide_XP_PiStack + r_glide_XP_PhobEnHB + r_glide_XP_HBPenal + r_glide_XP_ExposPenal + r_glide_XP_PiCat + r_glide_XP_ClBr + ::: + 58023 + 2NRY + 1 + 3 + -8.26279916705043 + -8.26279916705043 + 0.0000 + 0 + 0.20929440116094 + -4.7560017889929 + -1.21035502268359 + 0 + -0.34927656344424 + -0.731460193090638 + 0 + -0.425 + 0 + -1 + 0 + 0 + 0 + 0 + m_glide_XPviz_hbonds[3] { + i_glide_XPviz_ihbl + i_glide_XPviz_ihbp + r_glide_XPviz_hbsct + ::: + 1 42 803 -0.538398417884031 + 2 3 3122 -0.671956604799558 + 3 4 4648 0 + ::: + } + m_glide_XPviz_phobpack { + i_glide_XPviz_ngpp + r_glide_XPviz_phobsc + ::: + 1 + -0.708333333333333 + m_glide_XPviz_phobgroups[1] { + i_glide_XPviz_phobgroup_nat + i_glide_XPviz_phobgroup_nres + r_glide_XPviz_phobgroup_param + ::: + 1 8 8 -0.708333333333333 + ::: + } + m_glide_XPviz_phobatsc[8] { + i_glide_XPviz_phobatgroup + i_glide_XPviz_phobatscat + r_glide_XPviz_phobatscpar + ::: + 1 1 1 -0.075 + 2 1 18 -0 + 3 1 19 -0 + 4 1 22 -0.075 + 5 1 25 -0 + 6 1 27 -0.1 + 7 1 28 -0 + 8 1 29 -0.175 + ::: + } + m_glide_XPviz_pack_res[8] { + i_glide_XPviz_pack_resgroup + i_glide_XPviz_pack_resnum + ::: + 1 1 200 + 2 1 211 + 3 1 213 + 4 1 197 + 5 1 262 + 6 1 318 + 7 1 246 + 8 1 264 + ::: + } + } + m_glide_XPviz_phobcon_hb[1] { + i_glide_XPviz_phobcon_ligat + i_glide_XPviz_phobcon_protat + r_glide_XPviz_phobcon_param + ::: + 1 3 3122 -1 + ::: + } + m_glide_XPviz_rotbonds[5] { + i_glide_XPviz_rotbondat1 + i_glide_XPviz_rotbondat2 + ::: + 1 12 13 + 2 2 13 + 3 2 6 + 4 14 6 + 5 15 18 + ::: + } + m_glide_XPviz_watmol[20] { + r_glide_XPviz_watmolx + r_glide_XPviz_watmoly + r_glide_XPviz_watmolz + ::: + 1 31.9356269204469 14.9735831022274 -11.3523038455092 + 2 34.2689602537803 6.30691643556071 -10.1856371788426 + 3 26.4356269204469 14.8069164355607 -5.01897051217589 + 4 28.7689602537803 5.14024976889404 0.814362821157447 + 5 29.2689602537803 16.9735831022274 -4.68563717884255 + 6 23.2689602537803 8.30691643556071 -2.85230384550922 + 7 25.7689602537803 11.8069164355607 -2.35230384550922 + 8 24.7689602537803 6.80691643556071 0.647696154490781 + 9 25.7689602537803 14.9735831022274 -1.01897051217589 + 10 30.2689602537803 19.140249768894 -8.68563717884255 + 11 23.9356269204469 10.4735831022274 -0.685637178842553 + 12 26.7689602537803 2.47358310222738 -1.85230384550922 + 13 23.4356269204469 5.47358310222737 -2.35230384550922 + 14 30.1022935871136 19.4735831022274 -3.68563717884255 + 15 33.2689602537803 19.3069164355607 -9.85230384550922 + 16 24.7689602537803 3.80691643556071 -0.352303845509219 + 17 23.7689602537803 14.3069164355607 -3.85230384550922 + 18 25.4356269204469 4.80691643556071 2.64769615449078 + 19 29.4356269204469 20.9735831022274 -6.51897051217589 + 20 26.6022935871136 2.47358310222738 1.31436282115745 + ::: + } + } +} + diff --git a/testing/tests/api/data/foo.mae.gz b/testing/tests/api/data/foo.mae.gz new file mode 100644 index 000000000..dd6047fa9 Binary files /dev/null and b/testing/tests/api/data/foo.mae.gz differ diff --git a/testing/tests/api/editing.py b/testing/tests/api/editing.py new file mode 100644 index 000000000..3557483f6 --- /dev/null +++ b/testing/tests/api/editing.py @@ -0,0 +1,917 @@ +''' +Testing: pymol.editing +''' + +from pymol import cmd, testing, stored +from pymol import CmdException + +def get_coord_list(selection, state=1): + return cmd.get_model(selection, state).get_coord_list() + +def get_atom_names(selection='all'): + return [a.name for a in cmd.get_model(selection).atom] + +class TestEditing(testing.PyMOLTestCase): + + alter_names_atomic = { + str: ('segi', 'chain', 'resn', 'resi', 'name', 'alt', 'elem', 'text_type'), + int: ('formal_charge', 'numeric_type', 'ID'), + float: ('q', 'b', 'partial_charge', 'vdw'), + } + + alter_names_atomic_special = { + str: ('model', 'type'), + int: ('resv',), + } + + alter_names_state = { + float: ('x', 'y', 'z'), + } + + def testIterate(self): + cmd.pseudoatom('m1') + + for ptype, names in ( + list(self.alter_names_atomic.items()) + + list(self.alter_names_atomic_special.items())): + stored.v_names = None + cmd.iterate('all', 'stored.v_names = [' + ','.join(names) + ']') + + self.assertNotEqual(stored.v_names, None) + for v in stored.v_names: + self.assertTrue(isinstance(v, ptype)) + + @testing.foreach(cmd.iterate, cmd.alter) + def testIterateLocalVars(self, func): + cmd.pseudoatom('m1') + stored.v = None + func('all', 'foobar = model;stored.v = foobar') + self.assertEqual(stored.v, 'm1') + + @testing.requires_version("2.5") + def testIterateCallback(self): + cmd.fragment('gly') + atoms = [] + cmd.iterate('not hydro', atoms.append) + self.assertEqual([a.name for a in atoms], ['N', 'CA', 'C', 'O']) + self.assertEqual([a.protons for a in atoms], [7, 6, 6, 8]) + + @testing.requires_version("2.6") + def testIterate__explicit_degree(self): + cmd.fragment("ala") + result = [] + cmd.iterate("all", "result.append(explicit_degree)", space=locals()) + self.assertEqual(result, [2, 4, 2, 1, 4, 1, 1, 1, 1, 1]) + + @testing.requires_version("2.6") + def testIterate__explicit_valence(self): + cmd.fragment("ala") + result = [] + cmd.iterate("all", "result.append(explicit_valence)", space=locals()) + self.assertEqual(result, [2, 4, 3, 2, 4, 1, 1, 1, 1, 1]) + + @testing.requires_version("2.6") + def testIterate__explicit_valence__aromatic(self): + cmd.fragment("benzene") + cmd.valence("aromatic", "elem C", "elem C") + result = [] + cmd.iterate("all", "result.append(explicit_valence)", space=locals()) + self.assertEqual(result, [4, 4, 4, 4, 4, 4, 1, 1, 1, 1, 1, 1]) + + def testIterateState(self): + cmd.fragment('ala') + cmd.create('ala', 'ala', 1, 2) + self.assertEqual(2, cmd.count_states()) + + v_count = cmd.count_atoms('all') + expr = 'v_xyz.append(((model,index), (x,y,z)))' + + # current state + v_xyz = [] + cmd.iterate_state(-1, 'all', expr, space=locals()) + self.assertEqual(len(v_xyz), v_count) + + # all states + v_xyz = [] + cmd.iterate_state(0, 'all', expr, space=locals()) + self.assertEqual(len(v_xyz), v_count * 2) + + # atomic=0 + stored.v_xyz = [] + cmd.iterate_state(1, 'all', 'stored.v_xyz.append((x,y,z))', atomic=0) + self.assertEqual(len(stored.v_xyz), v_count) + + space = {'self': self, 'NameError': NameError, 'v_list': []} + cmd.iterate_state(1, 'all', + 'v_list.append(self.assertRaises(NameError, lambda: (model, index)))', + space=space) + self.assertEqual(len(space['v_list']), v_count) + + def testAlter(self): + cmd.pseudoatom('m1') + + for ptype, names in self.alter_names_atomic.items(): + stored.v_mock = tuple(map(ptype, range(len(names)))) + names_fmt = '(' + ','.join(names) + ',)' + + if not (cmd.alter('all', names_fmt + ' = stored.v_mock') and + cmd.iterate('all', 'stored.v_names = ' + names_fmt)): + raise UserWarning('iterate failed') + + self.assertEqual(stored.v_names, stored.v_mock) + + def testAlterState(self): + cmd.fragment('ala') + cmd.create('ala', 'ala', 1, 2) + v_count = cmd.count_atoms('all') + + v_mock = [list(map(float, list(range(i*3, (i+1)*3)))) for i in range(v_count)] + + v_xyz_1_pre = cmd.get_model('all', state=1).get_coord_list() + v_xyz_2_pre = cmd.get_model('all', state=2).get_coord_list() + + cmd.alter_state(2, 'all', '(x,y,z) = next(xyz_iter)', + space={'xyz_iter': iter(v_mock), 'next': next}) + + v_xyz_1_post = cmd.get_model('all', state=1).get_coord_list() + v_xyz_2_post = cmd.get_model('all', state=2).get_coord_list() + + self.assertEqual(v_xyz_1_post, v_xyz_1_pre) + self.assertEqual(v_xyz_2_post, v_mock) + + def test_alter_list(self): + cmd.fragment('gly') + cmd.alter_list('gly', [[i+1, 'name = "X%d"' % i] for i in range(7)]) + name_list = [] + cmd.iterate('gly', 'name_list.append(name)', space=locals()) + self.assertEqual(name_list, ['X%d' % i for i in range(7)]) + + @testing.requires_version('2.5') + def test_alter_exceptions(self): + cmd.fragment('gly') + with self.assertRaisesRegex(Exception, + 'Use alter/alter_state to modify values'): + cmd.iterate('all', 'b = "abc"') + with self.assertRaisesRegex(ValueError, 'float'): + cmd.alter('all', 'b = "abc"') + with self.assertRaises(IndexError): + cmd.iterate('all', 'name[100]') + + def test_attach(self): + cmd.pseudoatom() + cmd.edit('first all') + cmd.attach('C', 1, 1) + self.assertEqual(2, cmd.count_atoms()) + cmd.attach('C', 1, 1) + self.assertEqual(3, cmd.count_atoms()) + self.assertEqual(['C01', 'C02', 'PS1'], sorted(get_atom_names())) + + @testing.requires_version('2.4') + def test_add_bond(self): + cmd.pseudoatom('m1', pos=(0,0,0)) + cmd.pseudoatom('m1', pos=(1,0,0)) + cmd.pseudoatom('m1', pos=(1,1,0)) + cmd.add_bond('m1', 1, 2) # 1-indexed + cmd.add_bond('m1', 2, 3, order=2) + bonds = cmd.get_bonds('m1') # 0-indexed + self.assertEqual(bonds, [(0, 1, 1), (1, 2, 2)]) + + @testing.requires_version('2.4') + def test_rebond(self): + cmd.pseudoatom('m1', pos=(0, 0, 0), vdw=0.8) + cmd.pseudoatom('m1', pos=(1, 0, 0), vdw=0.8) + cmd.pseudoatom('m1', pos=(1, 1, 0), vdw=0.8) + cmd.add_bond('m1', 1, 3) # this bond will be removed by "rebond" + cmd.rebond('m1') + bonds = cmd.get_bonds('m1') # 0-indexed + self.assertEqual(bonds, [(0, 1, 1), (1, 2, 1)]) + + def test_bond(self): + cmd.pseudoatom('m1', pos=(0,0,0)) + cmd.pseudoatom('m1', pos=(1,0,0)) + cmd.pseudoatom('m1', pos=(1,1,0)) + + cmd.bond('m1`1', 'm1`2') + count = cmd.count_atoms('(m1`1) extend 1') + self.assertEqual(count, 2) + + cmd.unbond('m1`1', 'm1`2') + count = cmd.count_atoms('(m1`1) extend 1') + self.assertEqual(count, 1) + + def test_cycle_valence(self): + cmd.fragment('gly') + cmd.edit('ID 0', 'ID 1') + + cmd.cycle_valence() + self.assertEqual(4, cmd.get_model('pkbond').bond[0].order) + + cmd.cycle_valence() + self.assertEqual(2, cmd.get_model('pkbond').bond[0].order) + + cmd.cycle_valence() + self.assertEqual(3, cmd.get_model('pkbond').bond[0].order) + + def test_deprotect(self): + # see test_protect + pass + + def test_drag(self): + cmd.drag + self.skipTest("TODO") + + def test_dss(self): + ss_list = [] + cmd.fab('A' * 6, ss=1) + cmd.dss() + cmd.iterate('2-5/CA', 'ss_list.append(ss)', space=locals()) + self.assertEqual(ss_list, ['H', 'H', 'H', 'H']) + + def test_edit(self): + cmd.fragment('gly') + cmd.edit('ID 0', 'ID 1', 'ID 2','ID 3') + names = cmd.get_names('public_selections') + self.assertEqual(names, ['pk1', 'pk2', 'pk3', 'pk4', 'pkset', 'pkmol']) + + def test_fix_chemistry(self): + cmd.fix_chemistry + self.skipTest("TODO") + + def test_flag(self): + cmd.fab("ACE") + natoms = cmd.count_atoms() + natoms_cys = cmd.count_atoms('resn CYS') + assert natoms == 36 + assert natoms_cys == 11 + cmd.alter("all", "flags = 0") + for flag in range(32): + sele = "flag {}".format(flag) + self.assertEqual(cmd.count_atoms(sele), 0) + cmd.flag(flag, "index 1-{}".format(flag + 1), "set") + self.assertEqual(cmd.count_atoms(sele), flag + 1) + cmd.flag(flag, "index {}-{}".format(flag + 1, flag + 2), "reset") + self.assertEqual(cmd.count_atoms(sele), 2) + cmd.flag(flag, "index 1-{}".format(flag + 1), "clear") + self.assertEqual(cmd.count_atoms(sele), 1) + cmd.flag(flag, "last all", "set") + self.assertEqual(cmd.count_atoms(sele), 2) + cmd.alter("all", "flags = 0") + for flag, flagname in [ + (0, 'focus'), + (1, 'free'), + (2, 'restrain'), + (3, 'fix'), + (4, 'exclude'), + (5, 'study'), + (24, 'exfoliate'), # deprecated + (25, 'ignore'), + (26, 'no_smooth'), + ]: + sele = "flag {}".format(flag) + self.assertEqual(cmd.count_atoms(sele), 0) + cmd.flag(flagname, 'resn CYS') + self.assertEqual(cmd.count_atoms(sele), natoms_cys) + + cmd.alter("all", "flags = 1 << 25") + self.assertEqual(cmd.count_atoms("flag 25"), natoms) + # number as string + cmd.flag("25", "index 11-15") # reset + self.assertEqual(cmd.count_atoms("flag 25"), 5) + # abbreviated action + cmd.flag("25", "index 15-20", "s") # set + self.assertEqual(cmd.count_atoms("flag 25"), 10) + + @testing.requires_version('2.5') + def test_flag_error_handling(self): + with self.assertRaisesRegex(CmdException, "out of range"): + cmd.flag(-1, "all") + with self.assertRaisesRegex(CmdException, "out of range"): + cmd.flag(32, "all") + with self.assertRaisesRegex(cmd.QuietException, "unknown action"): + cmd.flag(1, "all", "foo") + with self.assertRaisesRegex(CmdException, "Invalid selection name"): + cmd.flag(1, "foo") + + # 2.1 for get_bonds + @testing.requires_version('2.1') + def test_fuse(self): + cmd.fragment('ala') + cmd.fragment('gly') + # non-hydrogens (N has an open valence, O actually not) + cmd.fuse("gly and elem N", "ala and elem O") + self.assertEqual(17, cmd.count_atoms('ala')) + # hydrogens + cmd.fuse("/gly///GLY/3HA", "/ala///ALA/3HB") + self.assertEqual(22, cmd.count_atoms("ala")) + # mode 3: don't create a bond + cmd.fuse("gly", "ala", mode=3) + self.assertEqual(29, cmd.count_atoms("ala")) + # move=0 + cmd.fuse("/gly///GLY/C", "/ala///GLY/C03", move=0) + self.assertEqual(36, cmd.count_atoms("ala")) + self.assertEqual(cmd.get_bonds("ala"), [ + (0, 1, 1), + (0, 5, 1), + (1, 2, 1), + (1, 4, 1), + (1, 6, 1), + (2, 3, 2), + (3, 9, 1), + (4, 13, 1), + (4, 7, 1), + (4, 8, 1), + (9, 16, 1), + (9, 25, 1), + (10, 13, 1), + (10, 26, 1), + (11, 14, 1), + (11, 27, 1), + (12, 15, 1), + (12, 28, 1), + (13, 18, 1), + (13, 29, 1), + (14, 19, 1), + (14, 30, 1), + (14, 31, 1), + (15, 20, 1), + (15, 32, 1), + (15, 33, 1), + (16, 17, 1), + (16, 34, 1), + (16, 35, 1), + (17, 21, 2), + (18, 20, 1), + (18, 22, 2), + (19, 23, 2), + (20, 24, 2), + ]) + self.assertArrayEqual(cmd.get_coordset("ala"), [ + [-0.68, -1.23, -0.49], + [-0.0, 0.06, -0.49], + [-0.51, 0.86, 0.73], + [1.5, -0.11, -0.49], + [2.03, -1.23, -0.5], + [-1.6, 1.01, 0.69], + [-0.28, 0.34, 1.68], + [-0.13, -2.16, -0.49], + [-0.27, 0.6, -1.42], + [1.24, -2.38, -0.51], + [-0.1, -1.95, -0.91], + [-1.12, -2.31, 0.15], + [-0.8, -2.9, 1.19], + [1.42, -2.89, 0.42], + [-0.35, -2.43, -1.81], + [-0.11, -0.85, -1.02], + [1.55, 2.1, 1.1], + [0.13, 2.26, 0.81], + [-0.57, 3.06, 1.88], + [0.04, 3.5, 2.86], + [2.0, 2.52, 1.99], + [0.02, 2.8, -0.15], + [-1.19, 0.2, -0.21], + [0.23, 0.32, -0.5], + [1.06, -0.39, 0.54], + [0.55, -0.97, 1.5], + [-1.56, -0.33, 0.66], + [0.48, 1.34, -0.51], + [0.43, -0.16, -1.48], + [-1.19, 0.2, -0.21], + [0.23, 0.32, -0.5], + [1.06, -0.39, 0.54], + [0.55, -0.97, 1.5], + [-1.56, -0.33, 0.66], + [0.48, 1.34, -0.51], + [0.43, -0.16, -1.48], + ], 1e-2) + names = [] + cmd.iterate("ala", "names.append(name)", space=locals()) + self.assertEqual(names, [ + 'N', 'CA', 'C', 'O', 'CB', 'H', 'HA', '1HB', '2HB', 'N', 'N01', + 'N02', 'N03', 'C02', 'C04', 'C06', 'CA', 'C', 'C03', 'C05', 'C07', + 'O', 'O04', 'O06', 'O08', 'H', 'H05', 'H08', 'H11', 'H07', 'H09', + 'H10', 'H12', 'H13', '3HA', 'HA' + ]) + + def test_get_editor_scheme(self): + cmd.get_editor_scheme + self.skipTest("TODO") + + def test_h_add(self): + cmd.fragment('gly') + cmd.h_add() + self.assertEqual(5, cmd.count_atoms('hydro')) + + @testing.requires_version('2.1') + def test_h_add_state(self): + nheavy = 4 + nhydro = 5 + nfull = nheavy + nhydro + + cmd.fragment('gly', 'm1') + cmd.remove('hydro') + self.assertEqual(nheavy, cmd.count_atoms()) + cmd.h_add() + self.assertEqual(nfull, cmd.count_atoms()) + + # multi-state + cmd.remove('hydro') + cmd.create('m1', 'm1', 1, 2) + cmd.create('m1', 'm1', 1, 3) + cmd.h_add(state=2) + self.assertEqual(nfull, cmd.count_atoms()) + self.assertEqual(nheavy, cmd.count_atoms('state 1')) + self.assertEqual(nfull, cmd.count_atoms('state 2')) + self.assertEqual(nheavy, cmd.count_atoms('state 3')) + + # discrete multi-state + cmd.remove('hydro') + cmd.create('m2', 'm1', 1, 1, discrete=1) + cmd.create('m2', 'm2', 1, 2, discrete=1) + cmd.create('m2', 'm2', 1, 3, discrete=1) + self.assertEqual(nheavy * 3, cmd.count_atoms('m2')) + cmd.h_add('m2 & state 2') # TODO , state=2) + self.assertEqual(nfull + nheavy * 2, cmd.count_atoms('m2')) + self.assertEqual(nheavy, cmd.count_atoms('m2 & state 1')) + self.assertEqual(nfull, cmd.count_atoms('m2 & state 2')) + self.assertEqual(nheavy, cmd.count_atoms('m2 & state 3')) + cmd.h_add('m2') + self.assertEqual(nfull * 3, cmd.count_atoms('m2')) + + + def test_h_fill(self): + cmd.fragment('gly') + cmd.edit('elem N') + cmd.h_fill() + self.assertEqual(4, cmd.count_atoms('hydro')) + + def test_h_fix(self): + cmd.h_fix + self.skipTest("TODO") + + def test_invert(self): + cmd.fragment('ala') + xyzfix = get_coord_list('ID 1-7') + xyzmov = get_coord_list('ID 0+8+9') + cmd.edit('ID 1', 'ID 2', 'ID 3') + cmd.invert() + self.assertEqual(xyzfix, get_coord_list('ID 1-7')) + self.assertNotEqual(xyzmov, get_coord_list('ID 0+8+9')) + + def test_map_double(self): + cmd.map_double + self.skipTest("TODO") + + def test_map_halve(self): + cmd.map_halve + self.skipTest("TODO") + + def test_map_set(self): + cmd.map_set + self.skipTest("TODO") + + def test_map_set_border(self): + cmd.map_set_border + self.skipTest("TODO") + + def test_map_trim(self): + cmd.map_trim + self.skipTest("TODO") + + def test_matrix_copy(self): + cmd.fragment('ala') + cmd.fragment('gly') + cmd.rotate('x', 90, 'none', object='ala') + cmd.matrix_copy('ala', 'gly') + self.assertArrayEqual(cmd.get_object_matrix('gly'), + (1.0, 0.0, 0.0, 0.0, + 0.0, 0.0,-1.0, 0.0, + 0.0, 1.0, 0.0, 0.0, + 0.0, 0.0, 0.0, 1.0), 1e-4) + cmd.matrix_reset('gly', mode=1) + self.assertArrayEqual(cmd.get_object_matrix('gly'), + (1.0, 0.0, 0.0, 0.0, + 0.0, 1.0, 0.0, 0.0, + 0.0, 0.0, 1.0, 0.0, + 0.0, 0.0, 0.0, 1.0), 1e-4) + + def test_matrix_reset(self): + # see test_matrix_copy + pass + + def test_protect(self): + cmd.pseudoatom('m1', pos=[0.,0.,0.]) + cmd.pseudoatom('m1', pos=[1.,0.,0.]) + + cmd.protect('m1`1') + cmd.translate([0.,1.,0.]) + self.assertEqual([0.,0.,0.], cmd.get_atom_coords('m1`1')) + self.assertEqual([1.,1.,0.], cmd.get_atom_coords('m1`2')) + + cmd.deprotect() + cmd.translate([0.,0.,1.]) + self.assertEqual([0.,0.,1.], cmd.get_atom_coords('m1`1')) + self.assertEqual([1.,1.,1.], cmd.get_atom_coords('m1`2')) + + def test_push_undo(self): + cmd.push_undo + self.skipTest("TODO") + + def test_redo(self): + cmd.redo + self.skipTest("TODO") + + def test_reference(self): + # undocumented + cmd.reference + self.skipTest("TODO") + + def test_remove(self): + cmd.fragment('ala') + cmd.remove('elem C') + self.assertEqual(7, cmd.count_atoms()) + + @testing.foreach((0, 7), (1, 3)) + def test_remove_picked(self, hydro, count): + cmd.fragment('ala') + cmd.edit('ID 1', 'ID 2', 'ID 3') + cmd.remove_picked(hydro) + self.assertEqual(count, cmd.count_atoms()) + + def test_rename(self): + cmd.fragment('ala') + n_atoms = cmd.count_atoms() + v = cmd.alter('elem C', 'name="C"') + self.assertEqual(v, 3) + self.assertEqual(['C', 'C', 'C'], get_atom_names('elem C')) + cmd.rename('ala') + self.assertEqual(['C', 'C01', 'C02'], sorted(get_atom_names('elem C'))) + cmd.alter('index 1-3', 'name="X"') + cmd.alter('index 4', 'name="Y"') + self.assertEqual(3, cmd.count_atoms('name X')) + self.assertEqual(1, cmd.count_atoms('name Y')) + cmd.rename('ala', force=1) + atom_names = get_atom_names() + self.assertTrue('X' not in atom_names) + self.assertTrue('Y' not in atom_names) + self.assertEqual(n_atoms, len(set(atom_names))) + + def test_replace(self): + # NOTES: + # - doc says "Immature functionality" + # - will not preserve ID + # - will not re-add hydrogens with h_fill=1 + cmd.fragment('ala') + cmd.edit('elem O') + cmd.replace('S', 0, 0, 0) + self.assertEqual(0, cmd.count_atoms('elem O')) + self.assertEqual(1, cmd.count_atoms('elem S')) + self.assertEqual(1, cmd.count_atoms('name S01')) + self.assertEqual(0, cmd.count_atoms('name S02')) + cmd.edit('elem N') + cmd.replace('S', 0, 0, 0) + self.assertEqual(2, cmd.count_atoms('elem S')) + self.assertEqual(1, cmd.count_atoms('name S02')) + + def test_rotate(self): + from chempy import cpv + from math import pi + + get_coord_list = lambda s: cmd.get_model(s).get_coord_list() + + cmd.fragment('ala') + cmd.select('s1', 'hydro') + + c1_hydro = get_coord_list('s1') + c1_other = get_coord_list('not s1') + c1_hydro_rot = cpv.transform_array( + cpv.rotation_matrix(pi * 0.25, [0,0,1]), c1_hydro) + + cmd.rotate('z', 45, 's1', camera=0, origin=(0,0,0)) + + c2_hydro = get_coord_list('s1') + c2_other = get_coord_list('not s1') + + self.assertArrayEqual(c2_other, c1_other) + self.assertArrayEqual(c2_hydro, c1_hydro_rot, 0.001) + + def test_sculpt_activate(self): + cmd.sculpt_activate + self.skipTest("TODO") + + def test_sculpt_deactivate(self): + cmd.sculpt_deactivate + self.skipTest("TODO") + + def test_sculpt_iterate(self): + cmd.sculpt_iterate + self.skipTest("TODO") + + def test_sculpt_purge(self): + cmd.sculpt_purge + self.skipTest("TODO") + + def test_set_dihedral(self): + cmd.fragment('ala') + angle = 45.0 + atoms = ('ID 7', 'ID 2', 'ID 1', 'ID 9') + cmd.set_dihedral(*atoms, angle=angle) + v = cmd.get_dihedral(*atoms) + self.assertAlmostEqual(v, angle, 4) + + def test_set_geometry(self): + cmd.set_geometry + self.skipTest("TODO") + + def test_set_name(self): + cmd.pseudoatom('m1') + cmd.set_name('m1', 'm2') + self.assertEqual(['m2'], cmd.get_names()) + + def test_set_object_color(self): + self.skipTest("TODO") + + cmd.fragment('gly') + cmd.set_object_color('gly', 'blue') + self.assertEqual('blue', cmd.get('color', 'gly')) + + def test_set_object_ttt(self): + M = [1.0, 0.0, 0.0, 0.0, + 0.0, 0.0,-1.0, 0.0, + 0.0, 1.0, 0.0, 0.0, + 0.0, 0.0, 0.0, 1.0] + cmd.pseudoatom('m1') + cmd.set_object_ttt('m1', M) + self.assertArrayEqual(M, cmd.get_object_matrix('m1'), 1e-4) + + def test_set_symmetry(self): + sym = [68.7, 126.8, 184.0, 90.0, 90.0, 90.0, 'P 21 21 21'] + cmd.pseudoatom('m1') + cmd.set_symmetry('m1', *sym) + v = cmd.get_symmetry('m1') + self.assertEqual(v[-1], sym[-1]) + self.assertArrayEqual(v[:-1], sym[:-1], 1e-4) + + cmd.pseudoatom('m2') + cmd.symmetry_copy('m1', 'm2') + v = cmd.get_symmetry('m2') + self.assertEqual(v[-1], sym[-1]) + self.assertArrayEqual(v[:-1], sym[:-1], 1e-4) + + @testing.requires_version('2.5') + def test_set_symmetry__state(self): + sym1 = [68.7, 126.8, 184.0, 90.0, 90.0, 90.0, 'P 21 21 21'] + sym2 = [12, 34, 56, 90.0, 90.0, 90.0, 'P 1'] + cmd.pseudoatom('m1') + cmd.create('m1', 'm1', 1, 2) + assert cmd.count_states('m1') == 2 + cmd.set_symmetry('m1', *sym1, state=1) + cmd.set_symmetry('m1', *sym2, state=2) + for globalstate, state, sym in [ + (2, 1, sym1), + (1, 2, sym2), + (1, -1, sym1), # current state + (2, -1, sym2), # current state + ]: + cmd.frame(globalstate) + v = cmd.get_symmetry('m1', state=state) + self.assertEqual(v[-1], sym[-1]) + self.assertArrayEqual(v[:-1], sym[:-1], 1e-4) + + cmd.pseudoatom('m2', state=1) + cmd.create('m2', 'm2', 1, 2) + assert cmd.count_states('m2') == 2 + cmd.symmetry_copy('m1', 'm2', 1, 2) + cmd.symmetry_copy('m1', 'm2', 2, 1) + self.assertEqual(cmd.get_symmetry('m2', 1)[-1], sym2[-1]) + self.assertEqual(cmd.get_symmetry('m2', 2)[-1], sym1[-1]) + + # rendering + self.ambientOnly() + cmd.disable('m2') + cmd.color('blue', 'm1') + cmd.set('cgo_line_width', 10) + cmd.show_as('cell', 'm1') + cmd.frame(1) + cmd.set_view (( + 0.864273727, 0.052246489, -0.500302136, + 0.200916424, 0.875955939, 0.438560009, + 0.461155534, -0.479554355, 0.746567726, + 0.000069976, 0.000004172, -809.162963867, + 71.266143799, 17.057806015, 37.736812592, + 560.533935547, 1097.791748047, -20.0)) + img1 = self.get_imagearray(width=100, height=100) + self.assertImageHasColor('blue', img1) + cmd.frame(2) + img2 = self.get_imagearray(width=100, height=100) + self.assertImageHasColor('blue', img2) + self.assertImageNotEqual(img1, img2) + + @testing.requires_version('1.7.3.0') + def test_set_state_order(self): + import numpy + + cmd.fragment('ala', 'm1') + for i in (2, 3): + cmd.create('m1', 'm1', i - 1, i); + cmd.rotate('x', 10.0, 'm1', i) + + coords1 = cmd.get_coordset('m1', 1) + coords3 = cmd.get_coordset('m1', 3) + + self.assertEqual(coords1.shape, (10, 3)) + self.assertFalse(numpy.allclose(coords1, coords3)) + + cmd.set_state_order('m1', (3, 2, 1)) + + self.assertTrue(numpy.allclose(coords1, cmd.get_coordset('m1', 3))) + self.assertTrue(numpy.allclose(coords3, cmd.get_coordset('m1', 1))) + + def test_set_title(self): + text = 'foo' + cmd.pseudoatom('m1') + cmd.set_title('m1', 1, text) + self.assertEqual(cmd.get_title('m1', 1), text) + + @testing.requires_version('2.4') + def test_set_title_current_state(self): + cmd.pseudoatom('m1') + cmd.create('m1', 'm1', 1, 2) + cmd.create('m1', 'm1', 1, 3) + cmd.create('m1', 'm1', 1, 4) + # global state + cmd.frame(2) + cmd.set_title('m1', -1, "foo") + self.assertEqual(cmd.get_title('m1', -1), "foo") # current state + self.assertEqual(cmd.get_title('m1', -2), "foo") # effective state (same as current) + self.assertEqual(cmd.get_title('m1', 1), "") + self.assertEqual(cmd.get_title('m1', 2), "foo") + self.assertEqual(cmd.get_title('m1', 3), "") + self.assertEqual(cmd.get_title('m1', 4), "") + # object state + cmd.set('state', 3, 'm1') + cmd.set_title('m1', -1, "bar") + self.assertEqual(cmd.get_title('m1', -1), "bar") # current state + self.assertEqual(cmd.get_title('m1', -2), "bar") # effective state (same as current) + self.assertEqual(cmd.get_title('m1', 1), "") + self.assertEqual(cmd.get_title('m1', 2), "foo") + self.assertEqual(cmd.get_title('m1', 3), "bar") + self.assertEqual(cmd.get_title('m1', 4), "") + + def test_smooth(self): + pdbfile = self.datafile("sampletrajectory.pdb") + dcdfile = self.datafile("sampletrajectory.dcd") + + cmd.load(pdbfile) + cmd.load_traj(dcdfile, state=0) + + cmd.select('ref_atom','/sampletrajectory///LYS`244/NZ') + + pre_1_xyz = [] + pre_5_xyz = [] + post_1_xyz = [] + post_5_xyz = [] + + cmd.iterate_state(1, 'ref_atom', 'pre_1_xyz.append([x,y,z])', space=locals(), atomic=0) + cmd.iterate_state(5, 'ref_atom', 'pre_5_xyz.append([x,y,z])', space=locals(), atomic=0) + + cmd.smooth('sampletrajectory',10,10) + + cmd.iterate_state(1, 'ref_atom', 'post_1_xyz.append([x,y,z])', space=locals(), atomic=0) + cmd.iterate_state(5, 'ref_atom', 'post_5_xyz.append([x,y,z])', space=locals(), atomic=0) + + self.assertArrayEqual(pre_1_xyz[0], post_1_xyz[0], delta=0.01) + self.assertArrayNotEqual(pre_5_xyz[0], post_5_xyz[0], delta=0.01) + + ref_values_5 = [43.79, 50.05, 14.93] + self.assertArrayEqual(ref_values_5, post_5_xyz[0], delta=0.01) + + self.assertEqual(cmd.count_states('sampletrajectory'),11) + + def test_sort(self): + cmd.pseudoatom('m1', name='PS2') + cmd.pseudoatom('m1', name='PS1') + cmd.alter('all', 'name = name_list.pop()', space={'name_list': ['PS1', 'PS2']}) + v = [a.name for a in cmd.get_model().atom] + self.assertEqual(['PS2', 'PS1'], v) + cmd.sort() + v = [a.name for a in cmd.get_model().atom] + self.assertEqual(['PS1', 'PS2'], v) + + def test_split_states(self): + cmd.fragment('ala', 'm1') + cmd.create('m1', 'm1', 1, 2) + cmd.create('m1', 'm1', 1, 3) + cmd.split_states('m1', 1, 2) + self.assertItemsEqual(['m1', 'm1_0001', 'm1_0002'], cmd.get_names()) + + def test_symmetry_copy(self): + # see test_set_symmetry + pass + + def test_torsion(self): + cmd.fragment('ala') + delta = 10 + atoms = ('ID 7', 'ID 2', 'ID 1', 'ID 9') + d1 = cmd.get_dihedral(*atoms) + cmd.edit(*atoms[1:3]) + cmd.torsion(delta) + d2 = cmd.get_dihedral(*atoms) + self.assertAlmostEqual(d1 + delta, d2, 4) + + def test_transform_object(self): + cmd.transform_object + self.skipTest("TODO") + + def test_transform_selection(self): + cmd.transform_selection + self.skipTest("TODO") + + def test_translate(self): + # see test_protect + pass + + def test_translate_atom(self): + cmd.translate_atom + self.skipTest("TODO") + + def test_unbond(self): + # see test_bond + pass + + def test_unpick(self): + cmd.pseudoatom('m1') + cmd.edit('m1') + cmd.unpick() + self.assertTrue('pk1' not in cmd.get_names('selections')) + + def test_update(self): + # 3 states + cmd.fragment('gly', 'm1') + cmd.create('m1', 'm1', 1, 2) + cmd.create('m1', 'm1', 1, 3) + + # second object, 90 degree rotates + cmd.copy('m2', 'm1') + cmd.rotate('x', 90, '(m2)', state=0) + + # reference coordsets + cs = cmd.get_coordset + cs1 = cs('m1', 1) + cs2 = cs('m2', 1) + + # m2/3 will change (pre-check) + self.assertArrayEqual(cs2, cs('m2', 3)) + self.assertArrayNotEqual(cs1, cs('m2', 3)) + + # update explicit state + cmd.update('m2', 'm1', 3, 2) + + # m2/3 has changed + self.assertArrayEqual(cs1, cs('m2', 3)) + self.assertArrayNotEqual(cs2, cs('m2', 3)) + + # these haven't changed + self.assertArrayEqual(cs2, cs('m2', 1)) + self.assertArrayEqual(cs2, cs('m2', 2)) + + # reset m2/3 + cmd.load_coordset(cs2, 'm2', 3) + self.assertArrayEqual(cs2, cs('m2', 3)) + + # update all states + cmd.update('m2', 'm1', 0, 0) + self.assertArrayEqual(cs1, cs('m2', 1)) + self.assertArrayEqual(cs1, cs('m2', 2)) + self.assertArrayEqual(cs1, cs('m2', 3)) + + def test_valence(self): + cmd.fragment('gly') + cmd.valence(2, 'ID 0', 'ID 1') + self.assertEqual(2, cmd.get_model('ID 0+1').bond[0].order) + + def test_vdw_fit(self): + cmd.vdw_fit + self.skipTest("TODO") + + @testing.requires_version('1.8.3.1') + def test_set_discrete(self): + import pymol + + cmd.fragment('ala', 'm1') + cmd.create('m1', 'm1', 1, 2) + + self.assertEqual(0, cmd.count_discrete('*')) + self.assertEqual(2, cmd.count_states()) + self.assertEqual(10, cmd.count_atoms()) + + pymol.editing.set_discrete('m1', 1) + + self.assertEqual(1, cmd.count_discrete('*')) + self.assertEqual(2, cmd.count_states()) + self.assertEqual(20, cmd.count_atoms()) + + pymol.editing.set_discrete('m1', 0) + + self.assertEqual(0, cmd.count_discrete('*')) + self.assertEqual(2, cmd.count_states()) + self.assertEqual(10, cmd.count_atoms()) diff --git a/testing/tests/api/editor.py b/testing/tests/api/editor.py new file mode 100644 index 000000000..768a45124 --- /dev/null +++ b/testing/tests/api/editor.py @@ -0,0 +1,65 @@ +''' +Testing: pymol.editor +''' + +from pymol import cmd, testing, stored, editor + +class TestEditorFab(testing.PyMOLTestCase): + ''' + fab(input, name=None, mode='peptide', resi=1, chain='', segi='', + state=-1, dir=1, hydro=-1, ss=0, async=-1, quiet=1) + + The only valid mode is 'peptide'. + ''' + + def testSimple(self): + cmd.fab('AA') + v = cmd.get_object_list() + self.assertEqual(v, ['obj01']) + + def testAdvanced(self): + cmd.fab('A/123/ ADC B/234/ AFCD') + + v = cmd.get_chains() + self.assertEqual(v, ['A', 'B']) + + cmd.iterate('last chain B', 'stored.v = (resv, resn)') + self.assertEqual(stored.v, (237, 'ASP')) + + def testIdentifiers(self): + seq = 'ACD' + segi = 'foo' + chain = 'F' + resv = 10 + cmd.fab(seq, 'm1', 'peptide', resv, chain, segi) + + cmd.iterate('first m1', 'stored.v = (segi, chain, resv, resn)') + self.assertEqual(stored.v, (segi, chain, resv, 'ALA')) + + cmd.iterate('last m1', 'stored.v = (segi, chain, resv, resn)') + self.assertEqual(stored.v, (segi, chain, resv + 2, 'ASP')) + + v = cmd.get_fastastr().splitlines()[1] + self.assertEqual(v, seq) + + def testDir(self): + seq = 'ACD' + resv = 5 + cmd.fab(seq, 'm1', resi=resv, dir=-1) + + # incentive needs sort, opensource is already sorted + cmd.sort() + + cmd.iterate('first m1', 'stored.v = (resv, resn)') + self.assertEqual(stored.v, (resv - 2, 'ASP')) + + @testing.foreach('AA', 'A') + def testHydro(self, seq): + cmd.fab(seq, hydro='0') + v = cmd.count_atoms('hydro') + self.assertEqual(0, v, 'failed to remove hydrogens on ' + seq) + + @testing.foreach.zip(range(5)) + def testSS(self, ss): + cmd.fab('AAAPAAA', 'm1', ss=ss) + diff --git a/testing/tests/api/epymol_ph4.py b/testing/tests/api/epymol_ph4.py new file mode 100644 index 000000000..8ac1f3b2a --- /dev/null +++ b/testing/tests/api/epymol_ph4.py @@ -0,0 +1,40 @@ +import os +import sys +from pymol import cmd, testing, stored + +@testing.requires('incentive') +class TestPh4(testing.PyMOLTestCase): + + @testing.requires_version('1.7.4') + def test_load_hypothesis_xyz(self): + from epymol import ph4 + ph4.load_hypothesis_xyz( + self.datafile('phase/hypothesis.xyz'), + ref=self.datafile('phase/ALL.xyz')) + extent = cmd.get_extent('hypothesis') + self.assertArrayEqual(extent, + [[-4.218, -2.742, -3.702], [10.536, 6.152, 3.536]], + delta=1e-2) + + @testing.requires_version('1.7.4') + def test_load_hypothesis_xvol(self): + from epymol import ph4 + ph4.load_hypothesis_xvol( + self.datafile('phase/1M7Q_hypo.xvol')) + extent = cmd.get_extent('1M7Q_hypo') + self.assertArrayEqual(extent, + [[33.622, 23.055, 23.741], [54.344, 38.530, 37.948]], + delta=1e-2) + + @testing.requires_version('1.8.6') + def test_load_hypothesis_phypo(self): + from epymol import ph4 + ph4.load_phypo( + self.datafile('phase/ADHHRR_1_trans.phypo'), + 'g1', zoom=-1, mimic=1, atom_props='', _self=cmd) + self.assertEqual(cmd.count_atoms('g1.ADHHRR_1 and name A2+H6'), 2) + self.assertEqual(cmd.count_atoms('g1.endo-1'), 35) + self.assertEqual(cmd.count_atoms('g1.endo-2'), 37) + self.assertEqual(cmd.count_atoms('g1.endo-36'), 28) + self.assertEqual(cmd.count_atoms('g1.ADHHRR_1_xvol'), 936) + self.assertTrue('g1.ADHHRR_1_cgo' in cmd.get_names_of_type('object:cgo')) diff --git a/testing/tests/api/experimenting.py b/testing/tests/api/experimenting.py new file mode 100644 index 000000000..891b9d9b6 --- /dev/null +++ b/testing/tests/api/experimenting.py @@ -0,0 +1,37 @@ +import pymol +from pymol import cmd, testing, stored + +class TestExperimenting(testing.PyMOLTestCase): + + def testGetBondPrint(self): + cmd.get_bond_print + self.skipTest("TODO") + + def testSpheroid(self): + cmd.fragment('gly', 'm1') + cmd.create('m1', 'm1', 1, 2) + cmd.spheroid('m1') + self.assertEqual(1, cmd.count_states('m1')) + + def testCheck(self): + cmd.check + self.skipTest("TODO") + + def testMinimize(self): + cmd.minimize + self.skipTest("TODO") + + def testFastMinimize(self): + cmd.fast_minimize + self.skipTest("TODO") + + def testDump(self): + cmd.dump + self.skipTest("TODO") + + @testing.requires('incentive') + @testing.requires('no_edu') # ray + def testFocalblur(self): + cmd.viewport(100, 100) + cmd.fragment('gly', 'm1') + cmd.focal_blur(4.0, 3) diff --git a/testing/tests/api/exporting.py b/testing/tests/api/exporting.py new file mode 100644 index 000000000..0ee73656b --- /dev/null +++ b/testing/tests/api/exporting.py @@ -0,0 +1,453 @@ +''' +unit tests for pymol.exporting +''' + +import os +import sys +import tempfile +import Image +import unittest + +import pymol.exporting +from pymol import cmd, testing, stored + +class TestExporting(testing.PyMOLTestCase): + + def testCache(self): + for action in pymol.exporting.cache_action_dict: + cmd.cache(action) + + def testCopyImage(self): + cmd.copy_image + self.skipTest("TODO") + + def testGetFastastr(self): + seq, name = 'ACD', 'm1' + cmd.fab(seq, name) + s = cmd.get_fastastr() + lines = s.split() + self.assertTrue(lines[0] in ( + '>' + name, + '>' + name + '_', + )) + self.assertEqual(lines[1:], [seq]) + + def testGetPdbstr(self): + cmd.pseudoatom() + lines = cmd.get_pdbstr().splitlines() + self.assertTrue(lines[0].startswith('HETATM')) + self.assertTrue(lines[1].startswith('END')) + + def testGetSession(self): + cmd.fragment('ala') + x = cmd.count_atoms() + s = cmd.get_session() + cmd.reinitialize() + cmd.set_session(s) + self.assertEqual(['ala'], cmd.get_names()) + self.assertEqual(x, cmd.count_atoms()) + + @testing.requires_version('2.5') + def testGetSession25(self): + cmd.set('pse_binary_dump', 0) + cmd.set('pse_export_version', 0) + s = cmd.get_session(binary=-1, version=-1) + self.assertEqual(cmd.get_setting_int('pse_binary_dump'), 0) + self.assertEqual(cmd.get_setting_float('pse_export_version'), 0.0) + cmd.set_session(s) + self.assertEqual(cmd.get_setting_int('pse_binary_dump'), 0) + self.assertEqual(cmd.get_setting_float('pse_export_version'), 0.0) + s = cmd.get_session(binary=True, version=1.2) + self.assertEqual(cmd.get_setting_int('pse_binary_dump'), 0) + self.assertEqual(cmd.get_setting_float('pse_export_version'), 0.0) + cmd.set_session(s) + self.assertEqual(cmd.get_setting_int('pse_binary_dump'), 1) + self.assertEqual(cmd.get_setting_float('pse_export_version'), 1.2) + + @testing.requires_version('1.8.4') + def testMultisave(self): + names = ['ala', 'gly', 'his', 'arg'] + + for name in names: + cmd.fragment(name) + + sym1 = (1.2, 3.4, 5.6, 60.0, 70.0, 80.0) + sym2 = (2.3, 4.5, 6.7, 90.0, 90.0, 90.0) + sym3 = (3.4, 5.6, 7.8, 70.0, 70.0, 70.0) + cmd.set_symmetry("gly", *sym1) + cmd.set_symmetry("his", *sym2) + cmd.set_symmetry("arg", *sym3) + + with testing.mktemp('.pdb') as filename: + cmd.multisave(filename, names[0]) # new + cmd.multisave(filename, names[1]) # new (overwrite) + cmd.multisave(filename, ' '.join(names[2:]), append=1) # append + cmd.delete('*') + cmd.load(filename) + + self.assertEqual(cmd.get_object_list(), names[1:]) + + self.assertArrayEqual(cmd.get_symmetry("gly")[:6], sym1, delta=1e-4) + self.assertArrayEqual(cmd.get_symmetry("his")[:6], sym2, delta=1e-4) + self.assertArrayEqual(cmd.get_symmetry("arg")[:6], sym3, delta=1e-4) + + @testing.requires_version('2.1') + def testMultifilesave(self): + import glob + + for name in ['ala', 'gly', 'his', 'arg']: + cmd.fragment(name) + + # multistate + for i in range(2, 11): + cmd.create('ala', 'ala', 1, i) + + for fmt in ['{}-{:02}.cif', '{}-{state}.cif']: + with testing.mkdtemp() as dirname: + cmd.multifilesave(os.path.join(dirname, fmt), 'ala', 0) + filenames = [os.path.basename(p) for p in glob.glob(os.path.join(dirname, '*.cif'))] + self.assertEqual(len(filenames), 10) + self.assertTrue('ala-03.cif' in filenames) + + with testing.mkdtemp() as dirname: + cmd.multifilesave(os.path.join(dirname, '{}.pdb'), 'a* g*') + filenames_full = sorted(glob.glob(os.path.join(dirname, '*.pdb'))) + filenames = [os.path.basename(p) for p in filenames_full] + self.assertEqual(filenames, ['ala.pdb', 'arg.pdb', 'gly.pdb']) + + cmd.delete('*') + cmd.load(filenames_full[0]) + self.assertEqual(cmd.count_atoms(), 10) + + cmd.delete('*') + cmd.load(filenames_full[1]) + self.assertEqual(cmd.count_atoms(), 24) + + @testing.foreach( + ('0.5in', '0.25in', 200, (100, 50)), # inch + ('2.54cm', '1.27cm', 100, (100, 50)), # centimeter + (100, 0, -1, (100, 75)), # px, only width + (0, 75, -1, (100, 75)), # px, only height + ) + @testing.requires('no_edu') # ray + @testing.requires_version('1.6.0') + def testPng(self, w, h, dpi, size): + with testing.mktemp('.png') as filename: + cmd.png(filename, w, h, dpi, ray=1) + self.assertEqual(size, Image.open(filename).size) + + @testing.requires_version('2.5') + def testPngNoFile(self): + self.ambientOnly() + cmd.fragment('gly') + cmd.show_as('spheres') + cmd.color('yellow') + cmd.zoom(complete=1) + + cmd.refresh() # TODO should not be necessary, see also PYMOL-3328 + + ncol, nrow = 120, 80 + buf = cmd.png(None, ncol, nrow) + self.assertTrue(buf.startswith(b'\x89PNG')) + import io + img = self.get_imagearray(Image.open(io.BytesIO(buf))) + self.assertEqual(img.shape[:2], (nrow, ncol)) + self.assertImageHasColor('yellow', img) + + # not supported in older versions: xyz (no ref) + @testing.foreach('pdb', 'sdf', 'mol', 'mol2') + def testSaveRef(self, format): + # for rms_cur (not all formats save all identifiers) + m = -1 + cmd.set('retain_order') + + cmd.fragment('ala', 'm1') + cmd.copy('m2', 'm1') + cmd.copy('m3', 'm1') + + cmd.rotate('y', 90, 'm2') + cmd.align('m3', 'm2') + + # with ref=m3 + with testing.mktemp('.' + format) as filename: + cmd.save(filename, 'm2', ref='m3') + cmd.load(filename, 'm4') + self.assertAlmostEqual(cmd.rms_cur('m4', 'm1', matchmaker=m), 0.00, delta=1e-2) + self.assertAlmostEqual(cmd.rms_cur('m4', 'm2', matchmaker=m), 1.87, delta=1e-2) + + # without ref + with testing.mktemp('.' + format) as filename: + cmd.save(filename, 'm2') + cmd.load(filename, 'm5') + self.assertAlmostEqual(cmd.rms_cur('m5', 'm2', matchmaker=m), 0.00, delta=1e-2) + self.assertAlmostEqual(cmd.rms_cur('m5', 'm1', matchmaker=m), 1.87, delta=1e-2) + + @testing.foreach( + ('pdb', 1.2), + ('sdf', 1.7), + ('mol2', 1.7), + ('xyz', 1.8), + ('mol', 1.831), + ('mae', 1.831), + ('cif', 1.8), + ) + def testSaveState(self, format, pymol_version): + if pymol_version > testing.PYMOL_VERSION[1]: + self.skipTest("version %f" % (pymol_version)) + + # for rms_cur (not all formats save all identifiers) + m = -1 + cmd.set('retain_order') + + # create a multistate object + cmd.fragment('ala', 'm1') + cmd.create('m1', 'm1', 1, 2) + cmd.create('m1', 'm1', 1, 3) + cmd.translate([5, 0, 0], 'm1', state=2) + cmd.translate([0, 5, 0], 'm1', state=3) + n_states = cmd.count_states('m1') + + with testing.mktemp('.' + format) as filename: + if format == 'mae' and not pymol.invocation.options.incentive_product: + format = 'cms' + + # explicit + for state in range(1, n_states + 1): + cmd.delete('m2') + cmd.save(filename, 'm1', state=state) + cmd.load(filename, 'm2', format=format) + rms = cmd.rms_cur('m1', 'm2', state, 1, matchmaker=m) + self.assertAlmostEqual(rms, 0.00, delta=1e-2) + + # current state + for state in range(1, n_states + 1): + cmd.frame(state) + cmd.delete('m2') + cmd.save(filename, 'm1') + cmd.load(filename, 'm2', 1, format=format) + rms = cmd.rms_cur('m1', 'm2', state, 1, matchmaker=m) + self.assertAlmostEqual(rms, 0.00, delta=1e-2) + + if format in ('mol', 'cms'): + # no multi support + return + + # all states + cmd.delete('m2') + cmd.save(filename, 'm1', state=0) + cmd.load(filename, 'm2', 1, discrete=1, multiplex=0) + self.assertEqual(cmd.count_states('m2'), n_states) + for state in range(1, n_states + 1): + rms = cmd.rms_cur('m1', 'm2 and state %d' % state, + state, state, matchmaker=m) + self.assertAlmostEqual(rms, 0.00, delta=1e-2) + + @testing.foreach( + ('pdb', 1.2), + ('sdf', 1.7), + ('mol2', 1.7), + ('xyz', 1.7), + ('mol', 1.7), + ('mae', 1.831), + ('cif', 1.8), + ) + def testSaveSelection(self, format, pymol_version): + if pymol_version > testing.PYMOL_VERSION[1]: + self.skipTest("version %f" % (pymol_version)) + + cmd.fragment('trp', 'm1') + cmd.fragment('glu', 'm2') + + n_O = cmd.count_atoms('elem O') + n_N = cmd.count_atoms('elem N') + + with testing.mktemp('.' + format) as filename: + if testing.PYMOL_VERSION_TUPLE < (1, 8): + cmd.set('raise_exceptions', 0) # 1.7.6 save xyz doesn't set r=DEFAULT_SUCCESS + cmd.save(filename, 'elem O+N') + if testing.PYMOL_VERSION_TUPLE < (1, 8): + cmd.set('raise_exceptions', 1) + + if format == 'mae' and not pymol.invocation.options.incentive_product: + format = 'cms' + + cmd.delete('*') + cmd.load(filename, 'm2', discrete=1, format=format) # avoid merging of atoms + + self.assertEqual(n_O, cmd.count_atoms('elem O')) + self.assertEqual(n_N, cmd.count_atoms('elem N')) + self.assertEqual(n_O + n_N, cmd.count_atoms()) + + @testing.foreach('pdb', 'cif', 'mmtf') + @testing.requires_version('2.5') + def testSave_symmetry(self, format): + sym1 = (1.2, 3.4, 5.6, 60.0, 70.0, 80.0, "P 3") + cmd.fragment("gly", "m1") + cmd.set_symmetry("m1", *sym1) + + with testing.mktemp('.' + format) as filename: + cmd.save(filename) + cmd.delete('*') + cmd.load(filename, "m2") + + sym = cmd.get_symmetry("m2") + self.assertArrayEqual(sym[:6], sym1[:6], delta=1e-4) + self.assertEqual(sym[6], sym1[6]) + + # cmp_atom : compares all fields in Atom (see chempy/__init__.py) + # except the id (which is unique to the instance) + def cmp_atom(self, selfobj,other): + cmp = lambda a, b: a != b # py3k + return \ + cmp(type(selfobj), type(other)) or \ + cmp(selfobj.segi, other.segi) or \ + cmp(selfobj.chain, other.chain) or \ + cmp(selfobj.resi_number, other.resi_number) or \ + cmp(selfobj.resi, other.resi) or \ + cmp(selfobj.resn, other.resn) or \ + cmp(selfobj.symbol, other.symbol) or \ + cmp(selfobj.name, other.name) + + # cmp_bond : compares all fields in Bond (see chempy/__init__.py) + def cmp_bond(self, selfobj,other): + cmp = lambda a, b: a != b # py3k + return \ + cmp(selfobj.order, other.order) or \ + cmp(selfobj.index, other.index) + + def assertModelsAreSame(self, m1, m2): + self.assertTrue(len(m1.atom) == len(m2.atom)) + idx = 0 + for m1atomidx in m1.atom: + self.assertTrue(self.cmp_atom(m1atomidx, m2.atom[idx]) == 0) + idx = idx + 1 + idx = 0 + for m1bondidx in m1.bond: + self.assertTrue(self.cmp_bond(m1bondidx, m2.bond[idx]) == 0) + idx = idx + 1 + + @testing.requires_version('1.7.6') + def testPSEBulkImport(self): + cmd.load(self.datafile('1rx1_1766_bulk.pse.gz')) + m1 = cmd.get_model() + cmd.load(self.datafile('1rx1_176.pse.gz')) + m2 = cmd.get_model() + self.assertModelsAreSame(m1, m2) + + @testing.foreach.product((0, 1.7, 1.76, 1.8, 1.82, 1.9), (0, 1)) + @testing.requires_version('1.7.6.5') + def testPSEBulkExportImport(self, pse_export_version, pse_binary_dump): + with testing.mktemp('.pse') as filename: + cmd.load(self.datafile("1oky-frag.pdb")) + m1 = cmd.get_model() + cmd.set("pse_export_version", pse_export_version) + cmd.set("pse_binary_dump", pse_binary_dump) + cmd.save(filename) + cmd.reinitialize() + cmd.load(filename) + m2 = cmd.get_model() + self.assertModelsAreSame(m1, m2) + + @testing.requires_version('2.1') + def testMMTF(self): + '''Styled MMTF export/import''' + S = 0b10 # 1 << 1 spheres + D = 0b1000000000 # 1 << 9 dots + B = 2 # blue + R = 4 # red + + cmd.fragment('gly') + cmd.color(B) + cmd.color(R, 'elem C') + cmd.show_as('spheres') + cmd.show_as('dots', 'elem C') + + with testing.mktemp('.mmtf') as filename: + cmd.save(filename) + cmd.delete('*') + cmd.load(filename) + + color_list = [] + reps_list = [] + + cmd.iterate('*', 'color_list.append(color)', space=locals()) + cmd.iterate('*', 'reps_list.append(reps)', space=locals()) + + self.assertEqual(color_list, [B, R, R, B, B, B, B]) + self.assertEqual(reps_list, [S, D, D, S, S, S, S]) + + @testing.requires_version('2.1') + def testMMTFExportSele(self): + cmd.fab('ACDE') + + with testing.mktemp('.mmtf') as filename: + cmd.save(filename, 'resn CYS+ASP') + cmd.delete('*') + cmd.load(filename) + + self.assertEqual(cmd.count_atoms(), 23) + self.assertEqual(cmd.count_atoms('bound_to ASP/CG'), 3) + self.assertEqual(cmd.get_model('ASP/CG ASP/OD1').bond[0].order, 2) + self.assertEqual(cmd.get_model('ASP/CG ASP/OD2').bond[0].order, 1) + self.assertEqual(cmd.get_model('CYS/C ASP/N').bond[0].order, 1) + + @testing.requires_version('2.1') + def testMMTFExportEmpty(self): + with testing.mktemp('.mmtf') as filename: + cmd.save(filename) + cmd.load(filename, 'm1') + + self.assertEqual(cmd.count_atoms(), 0) + self.assertEqual(cmd.get_names(), ['m1']) + + @testing.requires_version('2.4') + def testglTF(self): + '''glTF export''' + cmd.fragment('gly') + + with testing.mktemp('.gltf') as filename: + self.assertEqual(cmd.save(filename), 0) + cmd.delete('*') + + def testSaveAln(self): + cmd.fab('ACDEFGH', 'm1') + cmd.fab('ACDFGH', 'm2') + cmd.align('m1', 'm2', cycles=0, object='aln') + with testing.mktemp('.aln') as filename: + cmd.save(filename) + with open(filename) as handle: + lines = list(handle) + self.assertEqual(lines[0].split(), ['CLUSTAL']) + self.assertEqual(lines[1].split(), []) + self.assertEqual(lines[2].split(), ['m1', 'ACDEFGH']) + self.assertEqual(lines[3].split(), ['m2', 'ACD-FGH']) + + @testing.requires_version('2.3') + def testSaveAlnNucleic(self): + cmd.load(self.datafile('1rna.cif')) + cmd.create('m1', 'chain A and not resi 6-7') + cmd.create('m2', 'chain B') + cmd.alter('m1 and resi 1', 'resn = "DT"') # mimic DNA + cmd.alter('m2 and resi 20', 'resn = "UNK"') # mimic nonstd residue + cmd.align('m1', 'm2', cycles=0, object='aln') + with testing.mktemp('.aln') as filename: + cmd.save(filename) + with open(filename) as handle: + lines = list(handle) + self.assertEqual(lines[0].split(), ['CLUSTAL']) + self.assertEqual(lines[1].split(), []) + self.assertEqual(lines[2].split(), ['m1', 'TUAUA--UAUAUAA']) + self.assertEqual(lines[3].split(), ['m2', 'UUAUA?AUAUAUAA']) + + @testing.requires_version('2.0') + def testAssingAtomTypes(self): + cmd.fragment('his') + cmd.alter('all', 'text_type = "none"') + mytypes = {} + cmd.iterate('all', 'mytypes[name] = text_type', space=locals()) + self.assertEqual(mytypes['NE2'], 'none') + pymol.exporting.assign_atom_types('all', 'mol2') + cmd.iterate('all', 'mytypes[name] = text_type', space=locals()) + self.assertEqual(mytypes['NE2'], 'N.pl3') + self.assertEqual(mytypes['N'], 'N.3') + self.assertEqual(mytypes['CG'], 'C.2') diff --git a/testing/tests/api/exporting_geom.py b/testing/tests/api/exporting_geom.py new file mode 100644 index 000000000..3e4181ef2 --- /dev/null +++ b/testing/tests/api/exporting_geom.py @@ -0,0 +1,43 @@ +''' +unit tests for pymol.exporting geometry formats +''' + +from pymol import cmd, testing + +def file_get_contents(filename, mode='r'): + with open(filename, mode) as handle: + return handle.read() + +class TestExportingGeom(testing.PyMOLTestCase): + + def testVRML(self): + cmd.fragment('gly') + for rep in ['spheres', 'sticks', 'surface']: + cmd.show_as(rep) + with testing.mktemp('.wrl') as filename: + cmd.save(filename) + contents = file_get_contents(filename) + self.assertTrue(contents.startswith('#VRML V2')) + + @testing.requires_version('1.8') + def testCOLLADA(self): + cmd.fragment('gly') + for rep in ['spheres', 'sticks', 'surface']: + cmd.show_as(rep) + with testing.mktemp('.dae') as filename: + cmd.save(filename) + contents = file_get_contents(filename) + self.assertTrue(' 84) diff --git a/testing/tests/api/externing.py b/testing/tests/api/externing.py new file mode 100644 index 000000000..ac52bce31 --- /dev/null +++ b/testing/tests/api/externing.py @@ -0,0 +1,34 @@ +import os +from pymol import cmd, testing, stored + +def touch(filename): + open(filename, 'ab').close() + +class TestExterning(testing.PyMOLTestCase): + + def testCdLsPwd(self): + with testing.mkdtemp() as path: + cmd.cd(path) + self.assertEqual(os.getcwd(), + os.path.realpath(path)) + + touch('foo1.txt') + touch('foo2.txt') + touch('foo3.bin') + + cmd.feedback("disable", "python", "output") + + cmd.pwd() + # no test of output possible + + cmd.ls('*.txt') + # no test of output possible + + def testPaste(self): + cmd.paste + # partly functional command (?) + + def testSystem(self): + cmd.system + self.skipTest("TODO") + diff --git a/testing/tests/api/fitting.py b/testing/tests/api/fitting.py new file mode 100644 index 000000000..7f1ef0910 --- /dev/null +++ b/testing/tests/api/fitting.py @@ -0,0 +1,102 @@ +from pymol import cmd, testing, stored +from chempy import cpv + +class TestFitting(testing.PyMOLTestCase): + + def testAlign(self): + cmd.load(self.datafile("1oky-frag.pdb"), "m1") + cmd.load(self.datafile("1t46-frag.pdb"), "m2") + cycles = 2 + r = cmd.align("m1", "m2", object="aln", cycles=cycles, transform=0) + self.assertAlmostEqual(r[0], 1.52563, delta=1e-4) + self.assertEqual(r[1], 177) + self.assertEqual(r[1], cmd.count_atoms("aln") / 2) + self.assertEqual(r[2], cycles) + + def testAlignto(self): + cmd.fragment("gly", "m1") + cmd.copy("m2", "m1") + cmd.alignto(method="fit", mobile_state=1, target_state=1) + + def testCealign(self): + cmd.load(self.datafile("1oky-frag.pdb"), "m1") + cmd.load(self.datafile("1t46-frag.pdb"), "m2") + r = cmd.cealign("m2", "m1", object="aln") + self.assertAlmostEqual(r["RMSD"], 1.90375, delta=1e-4) + alen = r["alignment_length"] + self.assertEqual(alen, 40) + self.assertEqual(alen, cmd.count_atoms("aln") / 2) + + def testFit(self): + cmd.fragment("gly", "m1") + cmd.create("m2", "m1") + rms = cmd.fit("m1", "m2") + self.assertEqual(rms, 0.0) + rms = cmd.rms("m1", "m2") + self.assertEqual(rms, 0.0) + rms = cmd.rms_cur("m1", "m2") + self.assertEqual(rms, 0.0) + + def testIntraFit(self): + cmd.fragment("gly", "m1") + cmd.create("m1", "m1", 1, 2) + rms_list = cmd.intra_fit("m1") + self.assertArrayEqual(rms_list, [-1.0, 0.0]) + rms_list = cmd.intra_rms("m1") + self.assertArrayEqual(rms_list, [-1.0, 0.0]) + rms_list = cmd.intra_rms_cur("m1") + self.assertArrayEqual(rms_list, [-1.0, 0.0]) + + def testIntraRms(self): + # see intra_fit + pass + + def testIntraRmsCur(self): + # see intra_fit + pass + + def testPairFit(self): + cmd.fragment('trp') + cmd.fragment('his') + + # 1 atom + sele = ('trp and guide', 'his and guide') + pos = list(map(cmd.get_atom_coords, sele)) + vec = cpv.sub(*pos) + mat_ref = [ + 1.0, 0.0, 0.0, -vec[0], + 0.0, 1.0, 0.0, -vec[1], + 0.0, 0.0, 1.0, -vec[2], + 0.0, 0.0, 0.0, 1.0] + rms = cmd.pair_fit(*sele) + self.assertEqual(rms, 0.0) + mat = cmd.get_object_matrix('trp') + self.assertArrayEqual(mat, mat_ref, 1e-4) + + # 2 atoms + sele += ('trp & name CB', 'his & name CB') + rms = cmd.pair_fit(*sele) + self.assertAlmostEqual(rms, 0.0082, delta=1e-4) + + # 4 atoms + sele += ('trp & name CG', 'his & name CG', + 'trp & name CD1', 'his & name CD2') + rms = cmd.pair_fit(*sele) + self.assertAlmostEqual(rms, 0.0713, delta=1e-4) + + def testRms(self): + # see fit + pass + + def testRmsCur(self): + # see fit + pass + + def testSuper(self): + cmd.load(self.datafile("1oky-frag.pdb"), "m1") + cmd.load(self.datafile("1t46-frag.pdb"), "m2") + r = cmd.super("m1", "m2", object="aln") + self.assertAlmostEqual(r[0], 0.9667, delta=1e-4) + self.assertEqual(r[1], 172) + self.assertEqual(r[1], cmd.count_atoms("aln") / 2) + diff --git a/testing/tests/api/get_version.py b/testing/tests/api/get_version.py new file mode 100644 index 000000000..ebc322af3 --- /dev/null +++ b/testing/tests/api/get_version.py @@ -0,0 +1,24 @@ +''' +Testing template for PyMOL testing +''' + +from pymol import cmd, testing + +class TestVersion(testing.PyMOLTestCase): + def _get_num(self, x): + retlist = [] + for ele in x: + if ele.isdigit() or ele == '.': + retlist.append(ele) + else: + break + return ''.join(retlist) + + def test_version(self): + v = cmd.get_version()[:3] + # check types + self.assertTrue(isinstance(v[0], str)) + self.assertTrue(isinstance(v[1], float)) + self.assertTrue(isinstance(v[2], int)) + # check that major of str and float match + self.assertEqual(int(v[0].split('.')[0]), int(v[1])) diff --git a/testing/tests/api/headering.py b/testing/tests/api/headering.py new file mode 100644 index 000000000..0388e13dd --- /dev/null +++ b/testing/tests/api/headering.py @@ -0,0 +1,48 @@ +import os +from pymol import cmd, testing, stored, headering + +mtzfiles = [ + '/schrodinger/mmshare/mmlibs/mmreflect/10_warpNtrace.mtz', + '/schrodinger/tasks/other_maps/ec_1.1.mtz', + '/schrodinger/tasks/other_maps/refine.mtz', + '/schrodinger/tasks/other_maps/refine_without_eIF1A.mtz', + '/schrodinger/tmp/1atx4.mtz', +] + +class TestHeadering(testing.PyMOLTestCase): + def test(self): + for filename in mtzfiles: + if not os.path.exists(filename): + continue + header = headering.MTZHeader(filename) + self.assertTrue(isinstance(header, headering.MTZHeader)) + self.assertTrue(header.datasets) + + def test2(self): + filename = self.datafile('4rwb.mtz') + header = headering.MTZHeader(filename) + + self.assertTrue(isinstance(header, headering.MTZHeader)) + + ds0 = header.datasets['0'] + self.assertEqual(ds0['name'], 'HKL_base') + self.assertEqual(ds0['project'], 'HKL_base') + self.assertAlmostEqual(float(ds0['alpha']), 90.0) + self.assertAlmostEqual(float(ds0['beta']), 95.677) + self.assertAlmostEqual(float(ds0['gamma']), 90.0) + + ds1 = header.datasets['1'] + self.assertEqual(ds1['name'], 'data_1') + self.assertEqual(ds1['project'], 'sf_convert') + self.assertAlmostEqual(float(ds1['x']), 40.93) + self.assertAlmostEqual(float(ds1['y']), 41.23) + self.assertAlmostEqual(float(ds1['z']), 27.93) + + self.assertEqual(sorted(header.getColumns()), [ + 'HKL_base/HKL_base/H', 'HKL_base/HKL_base/K', + 'HKL_base/HKL_base/L', 'cryst_1/data_1/FC', 'cryst_1/data_1/FOM', + 'cryst_1/data_1/FP', 'cryst_1/data_1/FREE', 'cryst_1/data_1/PHIC', + 'cryst_1/data_1/SIGFP' + ]) + + self.assertEqual(header.getColumnsOfType("W"), ['cryst_1/data_1/FOM']) diff --git a/testing/tests/api/helping.py b/testing/tests/api/helping.py new file mode 100644 index 000000000..d442015a6 --- /dev/null +++ b/testing/tests/api/helping.py @@ -0,0 +1,50 @@ +import sys +import unittest +from pymol import cmd, testing, stored + +try: + from io import StringIO + from unittest.mock import patch + mock_not_available = False +except ImportError: + mock_not_available = True + + +def func_with_indented_help(): + ''' + USAGE + + foo + + SEE ALSO + + https://github.com/schrodinger/pymol-open-source/issues/116 + ''' + + +cmd.extend('func_with_indented_help', func_with_indented_help) + + +@unittest.skipIf(mock_not_available, "unittest.mock not available") +class TestHelping(testing.PyMOLTestCase): + def testApi(self): + with patch('sys.stdout', new=StringIO()) as out: + cmd.api("color") + self.assertTrue('API: pymol.viewing.color' in out.getvalue()) + + def testHelp(self): + with patch('sys.stdout', new=StringIO()) as out: + cmd.help('color') + self.assertTrue('USAGE\n\n color color' in out.getvalue()) + + @testing.requires_version('2.5') + def testHelp_dedent(self): + with patch('sys.stdout', new=StringIO()) as out: + cmd.help('func_with_indented_help') + self.assertTrue('USAGE\n\n foo\n\nSEE' in out.getvalue()) + + @testing.requires_version('2.4') + @testing.requires('incentive') + def testHelpSetting(self): + out = cmd.help_setting('transparency') + self.assertTrue('controls surface transparency' in out) diff --git a/testing/tests/api/importing.py b/testing/tests/api/importing.py new file mode 100644 index 000000000..6e19ac2d8 --- /dev/null +++ b/testing/tests/api/importing.py @@ -0,0 +1,708 @@ +import os +import sys +import pymol +from pymol import cmd, testing, stored + +pdbstr = '''ATOM 1 N GLY 22 -1.195 0.201 -0.206 1.00 0.00 N +ATOM 2 CA GLY 22 0.230 0.318 -0.502 1.00 0.00 C +ATOM 3 C GLY 22 1.059 -0.390 0.542 1.00 0.00 C +ATOM 4 O GLY 22 0.545 -0.975 1.499 1.00 0.00 O +ATOM 5 H GLY 22 -1.558 -0.333 0.660 1.00 0.00 H +ATOM 6 3HA GLY 22 0.482 1.337 -0.514 0.00 0.00 H +ATOM 7 HA GLY 22 0.434 -0.159 -1.479 1.00 0.00 H +END +''' + +molstr = '''glycine + ChemPy 3D 0 + + 7 6 0 0 1 0 0 0 0 0999 V2000 + -1.1946 0.2011 -0.2061 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2304 0.3181 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0594 -0.3899 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5454 -0.9749 1.4989 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5576 -0.3329 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4824 1.3374 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4344 -0.1589 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 5 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 2 0 0 0 0 +M END +''' + +mmodstr = ''' 7 gly + 34 2 1 5 1 0 0 0 0 0 0 0 0 -1.195000 0.201000 -0.206000 22G 38 0.00000 0.00000 GLY N + 3 1 1 3 1 6 1 7 1 0 0 0 0 0.230000 0.318000 -0.502000 22G 2 0.00000 0.00000 GLY CA + 7 2 1 4 2 0 0 0 0 0 0 0 0 1.059000 -0.390000 0.542000 22G 2 0.00000 0.00000 GLY C + 15 3 2 0 0 0 0 0 0 0 0 0 0 0.545000 -0.975000 1.499000 22G 75 0.00000 0.00000 GLY O + 44 1 1 0 0 0 0 0 0 0 0 0 0 -1.558000 -0.333000 0.660000 22G 21 0.00000 0.00000 GLY H + 41 2 1 0 0 0 0 0 0 0 0 0 0 0.482000 1.337000 -0.514000 22G 21 0.00000 0.00000 GLY 3HA + 41 2 1 0 0 0 0 0 0 0 0 0 0 0.434000 -0.159000 -1.479000 22G 21 0.00000 0.00000 GLY HA +''' + + +def _get_free_port() -> int: + import socket + with socket.socket() as s: + s.bind(("", 0)) + return s.getsockname()[1] + + +class TestImporting(testing.PyMOLTestCase): + + @testing.requires('network') + def testFetch(self): + with testing.mkdtemp() as fetch_path: + names = [] + cmd.set('fetch_path', fetch_path) + cmd.set('fetch_host', 'pdb pdbe') + + cmd.fetch('1avy', '1avy1', type='pdb1') + names += ['1avy1'] + self.assertItemsEqual(cmd.get_names(), names) + self.assertEqual(cmd.count_states('1avy1'), 3) + + if testing.PYMOL_VERSION_TUPLE < (2, 0): + self.skipTest('upstream download URL has changed') + + cmd.fetch('1avy', type='2fofc') + names += ['1avy_2fofc'] + self.assertItemsEqual(cmd.get_names(), names) + self.assertEqual(cmd.get_type('1avy_2fofc'), 'object:map') + + def testFetchLocal(self): + try: + import urllib.parse as urlparse + except ImportError: + import urlparse + + # PyMOL 1.8.6 adds full URLs, remove them + pdbpaths = pymol.importing.hostPaths['pdb'] + if isinstance(pdbpaths, list): + pdbpaths[:] = [p for p in pdbpaths if '://' not in p] + + with testing.mkdtemp() as fetch_path: + names = [] + cmd.set('fetch_path', fetch_path) + cmd.set('fetch_host', urlparse.urlunsplit(['file', '', + self.datafile('pdb.mirror'), '', ''])) + + cmd.fetch('1avy', type='pdb') + names += ['1avy'] + self.assertItemsEqual(cmd.get_names(), names) + + cmd.fetch('1avyB', type='pdb') + names += ['1avyB'] + self.assertItemsEqual(cmd.get_names(), names) + self.assertEqual(cmd.get_chains('1avyB'), ['B']) + + cmd.fetch('1aq5', type='pdb', multiplex=1) + names += ['1aq5_%04d' % (i+1) for i in range(20)] + self.assertItemsEqual(cmd.get_names(), names) + + def testFinishObject(self): + # Disclaimer: I don't know the relevance of load(..., finish=0) and + # finish_object(), but it does call ObjectMoleculeUpdateIDNumbers + # so I'll just test that. + cmd.load(self.datafile("1ehz-5.pdb"), "m1", finish=0) + cmd.alter('all', 'ID = -1') + self.assertEqual(cmd.identify('last all'), [-1]) + cmd.finish_object('m1') + self.assertEqual(cmd.identify('last all'), [224]) + # non-existing object name should throw + self.assertRaises(pymol.CmdException, lambda: cmd.finish_object('m2')) + + def testLoad_append_state(self): + filename = self.datafile("1ehz-5.pdb") + cmd.load(filename) + cmd.load(filename, format="pdb") + self.assertEqual(cmd.get_names(), ["1ehz-5"]) + self.assertEqual(cmd.count_atoms(), 112) + self.assertEqual(cmd.count_states(), 2) + + def testLoad_replace_state(self): + filename = self.datafile("1ehz-5.pdb") + cmd.load(filename) + cmd.load(filename, state=1) + self.assertEqual(cmd.get_names(), ["1ehz-5"]) + self.assertEqual(cmd.count_atoms(), 112) + self.assertEqual(cmd.count_states(), 1) + + def testLoad_state_skip(self): + filename = self.datafile("1ehz-5.pdb") + cmd.load(filename) + cmd.load(filename, state=3) + self.assertEqual(cmd.count_states(), 3) + + def testLoad_no_zoom(self): + view = cmd.get_view() + cmd.load(self.datafile("1ehz-5.pdb"), zoom=0) + self.assertEqual(view, cmd.get_view()) + + @testing.requires('incentive') + def testLoad_mimic(self): + filename = self.datafile("repr.mae") + cmd.load(filename, "m0", mimic=0) + cmd.load(filename, "m1", mimic=1) + self.assertFalse( + cmd.get_setting_boolean("stick_ball", "m0.x_ballstick", state=1)) + self.assertTrue( + cmd.get_setting_boolean("stick_ball", "m1.x_ballstick", state=1)) + + @testing.requires_version('1.7.3.0') + def testLoad_idx(self): + cmd.load(self.datafile('desmond/Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0-out.idx'), state=1) + self.assertEqual(cmd.count_states(), 209) + self.assertEqual(cmd.count_atoms(), 2482) + + def testLoad_pqr(self): + cmd.load(self.datafile('example.pqr')) + charges = [] + radii = [] + n = cmd.iterate('all', 'charges.append(partial_charge);radii.append(elec_radius)', space=locals()) + self.assertEqual(n, 191) + self.assertTrue(any(x != 0.0 for x in charges)) + self.assertTrue(any(x != 0.0 for x in radii)) + + @testing.requires_version('2.2') + def testLoad_pqr_various(self): + import glob + pqrdir = self.datafile('pqr') + extent_expect = { + 19: [[1999.32, 2998.77, -901.70], [2008.4, 3006.35, -898.02]], + 36: [[1998.629, 2998.033, -902.509], [2008.765, 3006.347, -898.022]], + } + for filename in glob.glob(os.path.join(pqrdir, '*.pqr')): + cmd.load(filename) + n_atom = cmd.count_atoms() + extent = cmd.get_extent() + self.assertArrayEqual(extent, extent_expect[n_atom], delta=1e-2, msg=filename) + if 'chain' in os.path.basename(filename): + self.assertEqual(cmd.get_chains(), ['A']) + else: + self.assertEqual(cmd.get_chains(), ['']) + cmd.delete('*') + + @testing.foreach.product( + ['sdf', 'mol2', 'xyz', 'pdb', 'mmd'], + [0, 1], + ) + def testLoad_multi(self, ext, discrete): + ''' + Load multi-state files with discrete=0/1 and multiplex=0/1 + ''' + N = 10 + filename = self.datafile('ligs3d.' + ext) + + # mutiplex=0 + cmd.load(filename, discrete=discrete, multiplex=0) + if testing.PYMOL_VERSION_TUPLE >= (1, 7): + self.assertEqual(cmd.count_discrete('*'), discrete) + self.assertEqual(cmd.count_states(), N) + self.assertEqual(len(cmd.get_object_list()), 1) + + if ext in ['mmd']: + return + + # mutiplex=1 + cmd.delete('*') + cmd.load(filename, discrete=discrete, multiplex=1) + if testing.PYMOL_VERSION_TUPLE >= (1, 7): + self.assertEqual(cmd.count_discrete('*'), discrete * N) + self.assertEqual(cmd.count_states(), 1) + self.assertEqual(len(cmd.get_object_list()), N) + + @testing.foreach( + ['.ccp4', True], + ['.brix', True], + ['.spi', False], + ) + @testing.requires_version('1.7.3.0') + def testLoad_map(self, ext, check_extent): + filename = self.datafile('emd_1155' + ext) + if not os.path.exists(filename): + self.skipTest("missing " + filename) + + cmd.load(filename, 'map1') + field = cmd.get_volume_field('map1', copy=0) + self.assertEqual(field.shape, (141, 91, 281)) + + if check_extent: + extent = cmd.get_extent('map1') + self.assertArrayEqual(extent, [[0.0, 0.0, 0.0], [2296.0, 1476.0, 4592.0]], delta=1e-2) + + @testing.requires_version('1.7.3.0') + def testLoad_cube(self): + cmd.load(self.datafile('h2o-elf.cube')) + extent = cmd.get_extent('h2o-elf') + self.assertArrayEqual(extent, [ + [ -0.075, -0.075, -0.075], + [ 5.925, 5.925, 5.925]], delta=1e3) + field = cmd.get_volume_field('h2o-elf', copy=0) + self.assertEqual(field.shape, (40, 40, 40)) + self.assertAlmostEqual(field.mean(), 0.06915, delta=1e-4) + + def _testLoad_dx(self, filename): + cmd.load(self.datafile(filename), 'map1') + extent = cmd.get_extent('map1') + self.assertArrayEqual(extent, [[1.0, 2.0, 3.0], [5.0, 7.0, 9.0]], delta=1e-2) + + def testLoad_dx(self): + self._testLoad_dx('mapaligned.dx') + self._testLoad_dx('mapnumeric.dx') + + @testing.requires_version('2.1') + def testLoad_dx_skewed(self): + self._testLoad_dx('mapskewed.dx') + + @testing.requires_version('2.5') + def testLoad_dxstr(self): + with open(self.datafile('mapaligned.dx'), 'rb') as handle: + cmd.load_raw(handle.read(), 'dx', 'map1') + extent = cmd.get_extent('map1') + self.assertArrayEqual(extent, [[1.0, 2.0, 3.0], [5.0, 7.0, 9.0]], delta=1e-2) + + def testLoadBrick(self): + cmd.load_brick + self.skipTest("TODO") + + def testLoadCallback(self): + cmd.load_callback + self.skipTest("TODO") + + def testLoadCgo(self): + cmd.load_cgo + self.skipTest("TODO") + + def testLoadEmbedded(self): + cmd.load(self.datafile("embed.p1m")) + self.assertEqual(6, cmd.count_atoms()) + self.assertEqual(2, cmd.count_atoms('elem O')) + + def testLoadMap(self): + cmd.load_map + self.skipTest("TODO") + + def testLoadModel(self): + cmd.fragment('gly') + m = cmd.get_model() + cmd.delete('*') + cmd.load_model(m, 'm1') + self.assertEqual(7, cmd.count_atoms()) + + def testLoadObject(self): + cmd.load_object + self.skipTest("TODO") + + def testLoadRaw(self): + cmd.load_raw(open(self.datafile("sampletrajectory.pdb")).read(), "pdb") + self.assertEqual(115, cmd.count_atoms()) + + @testing.requires_version('2.3.3') + def testLoadRawMMTF(self): + import gzip + with gzip.open(self.datafile("3njw.mmtf.gz")) as handle: + cmd.load_raw(handle.read(), "mmtf") + self.assertEqual(169, cmd.count_atoms()) + + @testing.requires_version('2.5') + def testLoadRawGRO(self): + cmd.load_raw(open(self.datafile("sampletrajectory.gro")).read(), "gro") + self.assertEqual(115, cmd.count_atoms()) + + @testing.requires_version('2.4') + def testLoadMMTFStr(self): + # deprecated + import gzip + with gzip.open(self.datafile("3njw.mmtf.gz")) as handle: + cmd.load(handle.read(), "m1", format="mmtfstr") + self.assertEqual(169, cmd.count_atoms()) + + @testing.foreach( + ['.pdb', '.dcd'], + ['.pdb', '.crd'], + ['.gro', '.xtc'], + ) + @testing.requires_version('1.7.3.0') + def testLoadTraj(self, topext, trjext): + pdbfile = self.datafile("sampletrajectory" + topext) + dcdfile = self.datafile("sampletrajectory" + trjext) + + cmd.load(pdbfile) + cmd.load_traj(dcdfile, state=0) + self.assertEqual(11, cmd.count_states()) + cmd.delete('*') + + cmd.load(pdbfile) + cmd.load_traj(dcdfile, state=1, interval=2, max=3) + self.assertEqual(3, cmd.count_states()) + cmd.delete('*') + + cmd.load(pdbfile) + cmd.load_traj(dcdfile, state=1, start=3, stop=5) + self.assertEqual(3, cmd.count_states()) + cmd.delete('*') + + cmd.load(pdbfile) + cmd.load_traj(dcdfile, state=1, stop=9, average=3) + self.assertEqual(3, cmd.count_states()) + cmd.delete('*') + + # Changed in PyMOL 2.5: Default is now state=1 instead of state=0 + @testing.requires_version('2.5') + def testLoadTraj_default_state_1(self): + cmd.load(self.datafile("sampletrajectory.pdb")) + cmd.load_traj(self.datafile("sampletrajectory.dcd")) + self.assertEqual(10, cmd.count_states()) + + # via ObjectMoleculeLoadTRJFile + @testing.requires_version('1.7') + def testLoadTraj_selection_trj(self): + base = self.datafile("sampletrajectory") + cmd.load(base + ".pdb") + cmd.load_traj(base + ".crd", selection="backbone", format="trj", state=0) + self.assertEqual(55, cmd.count_atoms('state 10')) + + # via PlugIOManager + @testing.requires_version('2.4') + def testLoadTraj_selection(self): + base = self.datafile("sampletrajectory") + cmd.load(base + ".gro") + cmd.load_traj(base + ".xtc", selection="backbone", state=0) + self.assertEqual(55, cmd.count_atoms('state 10')) + + @testing.requires_version('1.8.5') + def testLoadCharmmCor(self): + # http://www.ks.uiuc.edu/Research/vmd/plugins/molfile/corplugin.html + for fmt in ['', 'cor']: + cmd.load(self.datafile("charmm.crd"), format=fmt) + self.assertEqual(81, cmd.count_atoms(), 'fmt: ' + fmt) + cmd.delete('*') + + def testLoadTOP(self): + ''' + Data files from: + http://ambermd.org/tutorials/basic/tutorial2/section6.htm + ''' + cmd.load(self.datafile("TRPcage.top")) + cmd.load_traj(self.datafile("heat1.crd"), "TRPcage", format="trj", state=0) + self.assertEqual(304, cmd.count_atoms()) + self.assertEqual(10, cmd.count_states()) + + @testing.requires_version('1.7.5') + def testLoadPSF(self): + cmd.load(self.datafile("ubiquitin.psf")) + self.assertEqual(26190, cmd.count_atoms()) + self.assertEqual(0, cmd.count_states()) + + @testing.requires_version('1.7.5') + def testLoadVaspCHGCAR(self): + cmd.load(self.datafile("vasp.CHGCAR"), 'vasp.CHGCAR') + self.assertEqual(cmd.get_type('vasp.CHGCAR'), 'object:map') + extend = cmd.get_extent('vasp.CHGCAR') + self.assertArrayEqual(extend, [[0.0, 0.0, 0.0], [6.5, 6.5, 7.7]], delta=1e-2) + + @testing.requires_version('1.7.5') + def testLoadVaspOUTCAR(self): + cmd.load(self.datafile("vasp.OUTCAR")) + self.assertEqual(2, cmd.count_atoms()) + self.assertEqual(11, cmd.count_states()) + + @testing.requires_version('1.7.5') + def testLoadVaspPOSCAR(self): + cmd.load(self.datafile("vasp.POSCAR")) + self.assertEqual(2, cmd.count_atoms()) + self.assertEqual(1, cmd.count_states()) + + @testing.requires_version('1.8.5.0') + def testLoadMSMSSurface(self): + cmd.load(self.datafile('surface.face')) + e = cmd.get_extent('surface') + self.assertArrayEqual(e, [ + [28.003, 25.573, 12.883], + [34.238, 31.434, 17.835]], delta=1e-3) + + @testing.requires_version('1.7') # broken before + def testReadMmodstr(self): + cmd.read_mmodstr(mmodstr, 'm1') + self.assertEqual(7, cmd.count_atoms()) + + def testReadMolstr(self): + cmd.read_molstr(molstr, 'm1') + self.assertEqual(7, cmd.count_atoms()) + + def testReadPdbstr(self): + cmd.read_pdbstr(pdbstr, 'm1') + self.assertEqual(7, cmd.count_atoms()) + + cmd.read_pdbstr(pdbstr, 'm1') + self.assertEqual(2, cmd.count_states()) + + def testReadSdfstr(self): + sdfstr = molstr + '$$$$\n' + + cmd.read_sdfstr(sdfstr, 'm1') + self.assertEqual(7, cmd.count_atoms()) + + @testing.requires_version('1.8.3.1') + def testLoadSDFV3000(self): + cmd.load(self.datafile("v3000.sdf")) + self.assertEqual(12, cmd.count_atoms()) + self.assertEqual( 1, cmd.count_atoms('formal_charge = +1')) + self.assertEqual( 1, cmd.count_atoms('formal_charge = -1')) + self.assertEqual( 6, cmd.count_atoms('elem C')) + self.assertEqual( 6, cmd.count_atoms('elem H')) + self.assertEqual( 4, cmd.count_atoms('(first elem H) extend 2')) + + def testReadXplorstr(self): + cmd.read_xplorstr + self.skipTest("TODO") + + def testSetSession(self): + # see TestExporting.testGetSession + pass + + def testSpace(self): + cmd.space('pymol', 0.5) + cmd.space('cmyk', 0.7) + cmd.space('rgb') + # CmdException before 2.5, now QuietException (from Shortcut) + self.assertRaises((pymol.CmdException, cmd.QuietException), + lambda: cmd.space('no-such-space')) + pymol_data = os.environ['PYMOL_DATA'] + os.environ['PYMOL_DATA'] = '/no/such/dir' + pymol_path = os.environ['PYMOL_PATH'] # PyMOL 1.x + os.environ['PYMOL_PATH'] = '/no/such/dir' # PyMOL 1.x + try: + self.assertRaises(pymol.CmdException, lambda: cmd.space('cmyk')) + finally: + os.environ['PYMOL_DATA'] = pymol_data + os.environ['PYMOL_PATH'] = pymol_path # PyMOL 1.x + + @testing.requires_version('1.7.3.0') + def testLoadCoords(self): + import numpy + cmd.fragment('gly', 'm1') + coords = cmd.get_coords('m1') + coords += 5.0 + cmd.load_coords(coords, 'm1') + self.assertTrue(numpy.allclose(coords, cmd.get_coords('m1'))) + + @testing.requires_version('1.7.3.0') + def testLoadCoordset(self): + import numpy + cmd.fragment('gly', 'm1') + coords = cmd.get_coordset('m1') + cmd.load_coordset(coords, 'm1', state=2) + self.assertEqual(2, cmd.count_states('m1')) + + # data manipulation with copy=0 + cmd.get_coordset('m1', copy=0)[:] += 5.0 + self.assertTrue(numpy.allclose(coords + 5.0, cmd.get_coords('m1'))) + + @testing.requires_version('1.7.7') + def testLoadPDBML(self): + cmd.load(self.datafile("1ubq.xml.gz")) + self.assertEqual(660, cmd.count_atoms()) + symmetry = cmd.get_symmetry() + self.assertArrayEqual(symmetry[:6], [50.84, 42.77, 28.95, 90.0, 90.0, 90.0], delta=1e-4) + self.assertEqual(symmetry[6], 'P 21 21 21') + + @testing.requires_version('1.7.7') + def testLoadCML(self): + cmd.load(self.datafile("GLY.cml")) + self.assertEqual(10, cmd.count_atoms()) + + @testing.requires_version('1.7.7') + def testLoadPDBQT(self): + cmd.set('retain_order') + cmd.load(self.datafile("NSC7810.pdbqt")) + charges = [] + n = cmd.iterate('all', 'charges.append(partial_charge)', space=locals()) + self.assertEqual(n, 26) + charges_expected = [0.002, 0.012, -0.024, 0.012, 0.002, 0.019, 0.052, + 0.002, -0.013, 0.013, -0.013, 0.002, 0.013, -0.024, 0.052, + 0.012, 0.012, 0.002, 0.002, 0.019, 0.21, -0.644, -0.644, + 0.21, -0.644, -0.644] + self.assertArrayEqual(charges, charges_expected, delta=1e-4) + + @testing.requires_version('1.8.3.1') + def testLoadPLY(self): + cmd.load(self.datafile("test_PHE_pentamer.ply.gz")) + e = cmd.get_extent('test_PHE_pentamer') + self.assertArrayEqual(e, [[-3.141,-3.036,-2.809], [15.920, 10.425, 8.680]], delta=1e-3) + + @testing.requires_version('1.8.4') + def testLoadMMTF(self): + cmd.load(self.datafile("3njw.mmtf.gz")) + self.assertEqual(169, cmd.count_atoms()) + self.assertEqual(36, cmd.count_atoms('ss S')) + self.assertEqual(25, cmd.count_atoms('solvent')) + self.assertEqual(25, cmd.count_atoms('not polymer')) + symmetry = cmd.get_symmetry() + self.assertArrayEqual(symmetry[:6], [19.465, 21.432, 29.523, 90.0, 90.0, 90.0], delta=1e-4) + self.assertEqual(symmetry[6], 'P 21 21 21') + + @testing.requires_version('2.6') + def testLoadMMTF_polymer(self): + cmd.load(self.datafile("1x8x.mmtf.gz")) + self.assertEqual(2780, cmd.count_atoms()) + self.assertEqual(2544, cmd.count_atoms('polymer')) + self.assertEqual(218, cmd.count_atoms('solvent')) + self.assertEqual(13, cmd.count_atoms('organic')) + self.assertEqual(5, cmd.count_atoms('inorganic')) + + @testing.requires_version('1.8.4') + def testLoadMMTFEmpty(self): + cmd.load(self.datafile("mmtf/empty-all0.mmtf")) + self.assertEqual(cmd.count_states(), 0) + cmd.delete('*') + + cmd.load(self.datafile("mmtf/empty-numModels1.mmtf.gz")) + self.assertEqual(cmd.count_atoms(), 0) + self.assertEqual(cmd.get_names(), ["empty-numModels1"]) + cmd.delete('*') + + cmd.load(self.datafile("mmtf/empty-numChains1.mmtf.gz")) + self.assertEqual(cmd.count_atoms(), 0) + self.assertEqual(cmd.get_names(), ["empty-numChains1"]) + cmd.delete('*') + + cmd.load(self.datafile("mmtf/empty-mmtfVersion99999999.mmtf")) + self.assertEqual(cmd.get_names(), []) + cmd.delete('*') + + @testing.requires_version('2.3.3') + def testLoadMMTFMissingOptionalGroupTypeFields(self): + cmd.load(self.datafile("mmtf/missing-optional-grouptype-fields.mmtf.gz")) + self.assertEqual(cmd.count_atoms(), 17) + self.assertEqual(len(cmd.get_bonds()), 7) + + @testing.foreach( + ['', '*', True], + ['', 'pdb_header', True], + ['', 'x pdb_header y', True], + ['', 'other', False], + ['', None, False], + ['other', None, False], + ['pdb_header', None, True], + ['x pdb_header y', None, True], + ['*', None, True], + ) + @testing.requires_version('1.8.4') + @testing.requires('incentive') + def testPdbHeader(self, load_object_props_default, object_props, truth): + cmd.set('load_object_props_default', load_object_props_default) + cmd.load(self.datafile('1rx1.pdb'), 'm1', object_props=object_props) + self.assertEqual(truth, 'pdb_header' in (cmd.get_property_list('m1') or ())) + + @testing.requires_version('2.4') + @testing.requires( + 'network' + ) # doesn't use external network, but is very slow while being connected to VPN + def testLoadPWG(self): + if sys.version_info[0] < 3: + import urllib2 + else: + import urllib.request as urllib2 + + content_index = b'Hello World\n' + port = _get_free_port() + baseurl = 'http://localhost:%d' % port + + def urlread(url): + handle = urllib2.urlopen(url, timeout=3.0) + try: + return handle.info(), handle.read() + finally: + handle.close() + + with testing.mkdtemp() as rootdir: + filename = os.path.join(rootdir, 'index.html') + with open(filename, 'wb') as handle: + handle.write(content_index) + + filename = os.path.join(rootdir, 'start.pwg') + with open(filename, 'w') as handle: + handle.write('root %s\n' % rootdir) + handle.write('port %d\n' % port) + handle.write('header add Test-Key Test-Value\n') # new in 2.4 + cmd.load(filename) + + header, content = urlread(baseurl) + self.assertEqual(header['Test-Key'], 'Test-Value') + self.assertEqual(content, content_index) + + # Warning: can't call locking functions here, will dead-lock + # get_version is non-locking since 1.7.4 + + header, content = urlread(baseurl + '/apply/pymol.cmd.get_version') + content = content.decode('ascii', errors='ignore') + self.assertTrue(content, cmd.get_version()[0] in content) + + @testing.requires_version('2.1') + def testChemCompCartnUse(self): + xyz_model = (1., 2., 3.) + xyz_ideal = (4., 5., 6.) + xyz_short = (7., 8., 9.) + + for (value, xyz) in [ + (0x00, xyz_ideal), + (0x01, xyz_ideal), + (0x02, xyz_model), + (0x03, xyz_ideal), + (0x04, xyz_short), + (0x05, xyz_ideal), + (0x06, xyz_model), + (0x07, xyz_ideal), + ]: + cmd.set('chem_comp_cartn_use', value) + cmd.load(self.datafile('chem_comp-fe.cif'), 'm1') + self.assertArrayEqual(xyz, cmd.get_coords('m1').reshape(-1)) + cmd.delete('*') + + @testing.requires_version('2.1') + def testCifMissing(self): + N = 7 + cmd.fragment('gly', 'm1') + cmd.alter('all', '(chain, segi, resv, alt) = ("?", ".", 5, "")') + + s = cmd.get_str('cif') + self.assertTrue("'?'" in s or '"?"' in s) # chain + self.assertTrue("'.'" in s or '"."' in s) # segi + self.assertTrue(' ? ' in s) # e.g. pdbx_PDB_ins_code + self.assertTrue(' . ' in s) # e.g. label_alt_id + + cmd.delete('*') + cmd.set('cif_keepinmemory') + cmd.load(s, 'm2', format='cifstr') + self.assertEqual(['?'], cmd.get_chains()) + self.assertEqual(cmd.count_atoms('segi .'), N) + self.assertEqual(cmd.count_atoms('alt ""'), N) # no alt + self.assertEqual(cmd.count_atoms('resi 5'), N) # no ins_code + + from pymol.querying import cif_get_array + self.assertEqual(cif_get_array("m2", "_atom_site.type_symbol"), list('NCCOHHH')) + self.assertEqual(cif_get_array("m2", "_atom_site.id", "i"), list(range(1, N + 1))) + self.assertEqual(cif_get_array("m2", "_atom_site.auth_asym_id"), ['?'] * N) + self.assertEqual(cif_get_array("m2", "_atom_site.label_asym_id"), ['.'] * N) + self.assertEqual(cif_get_array("m2", "_atom_site.pdbx_pdb_ins_code"), [None] * N) + self.assertEqual(cif_get_array("m2", "_atom_site.label_alt_id"), [None] * N) + + @testing.requires_version('2.4') + def testCifAltAtomId(self): + cmd.load(self.datafile('sia-alt-id.cif'), 'm1') + self.assertEqual(cmd.count_atoms('bound_to name C1'), 3) + self.assertEqual(cmd.count_atoms('(bound_to name C1) and name C3'), 0) + + @testing.requires_version('2.5') + def testCifErrorHandling(self): + with self.assertRaisesRegex(pymol.CmdException, + 'Parsing CIF file failed: expected key'): + cmd.load_raw('data_foo _k.a 1 2 3', 'cif', 'm1') + with self.assertRaisesRegex(pymol.CmdException, + 'Parsing CIF file failed: truncated loop'): + cmd.load_raw('data_foo loop_ _k.a _k.b 1 2 3', 'cif', 'm2') diff --git a/testing/tests/api/invocation.py b/testing/tests/api/invocation.py new file mode 100644 index 000000000..cece076d0 --- /dev/null +++ b/testing/tests/api/invocation.py @@ -0,0 +1,51 @@ +from __future__ import print_function + +import os, sys +from pymol import cmd, testing, stored, invocation + +class TestInvocation(testing.PyMOLTestCase): + + @testing.foreach.zip(('.pymolrc.py', '.pymolrc', 'pymolrc.pml', 'pymolrcextra.py')) + @testing.requires_version('1.7.1') + def test_get_user_config(self, basename): + ''' + pymolrc finding test + ''' + + orig = dict((key, os.getenv(key)) for key in ['HOME', 'HOMEDRIVE', 'HOMEPATH', 'PYMOL_PATH']) + + with testing.mkdtemp() as tmpdir: + os.chdir(tmpdir) + os.mkdir('abc') + + pwd = os.getcwd() + + if sys.platform.startswith('win'): + if pwd[1] != ':': + raise ValueError('no drive letter') + os.environ.pop('HOME', None) + os.environ['HOMEDRIVE'] = pwd[:2] + os.environ['HOMEPATH'] = pwd[2:] + r'\abc' + else: + os.environ['HOME'] = pwd + '/abc' + + pymolrc = os.path.join(pwd, 'abc', basename) + with open(pymolrc, 'w') as handle: + print('# hello', file=handle) + + a = invocation.get_user_config() + self.assertEqual(pymolrc, os.path.normpath(a[0])) + + pymolrc = os.path.join(pwd, basename) + with open(pymolrc, 'w') as handle: + print('# hello', file=handle) + + a = invocation.get_user_config() + self.assertEqual(pymolrc, os.path.normpath(a[0])) + + for key, value in orig.items(): + if value is None: + os.environ.pop(key, None) + else: + os.environ[key] = value + diff --git a/testing/tests/api/load_mae.py b/testing/tests/api/load_mae.py new file mode 100644 index 000000000..4ac52f64a --- /dev/null +++ b/testing/tests/api/load_mae.py @@ -0,0 +1,138 @@ +''' +Test loading MAE files +''' + +from pymol import cmd, testing + +mae_filenames = [ + 'data/foo.mae', + 'data/foo.mae.gz', + 'data/foo.cms', +# 'data/foo.cms.gz', +] + +mae_urls = [ + 'http://thomas-holder.de/tmp/foo.mae', + 'http://thomas-holder.de/tmp/foo.mae.gz', +] + +@testing.requires('incentive') +class TestLoadMAE(testing.PyMOLTestCase): + + @testing.foreach.zip(mae_filenames) + def testLoad(self, filename): + cmd.load(filename) + + v = cmd.get_object_list() + self.assertEqual(v, ['foo']) + + @testing.foreach.zip(mae_urls) + @testing.requires('network') + def testLoadURL(self, filename): + cmd.load(filename) + + v = cmd.get_object_list() + self.assertEqual(v, ['foo']) + + @testing.requires_version('2.1.1') + def testLoadCryst1(self): + cmd.load(self.datafile('cryst1.mae'), 'm1') + s = cmd.get_symmetry('m1') + self.assertArrayEqual(s[:6], [50.84, 42.77, 28.95, 90., 90., 90.], delta=0.01) + self.assertEqual(s[6], 'P 21 21 21') + + def _assertCountEqual(self, sele1, sele2, delta=0): + self.assertAlmostEqual( + cmd.count_atoms(sele1), + cmd.count_atoms(sele2), delta=delta) + + @testing.requires_version('2.2') + def testExportStyle(self): + cmd.fab('ACDEF', 'm1') + cmd.hide() + cmd.show('cartoon', 'resi 1-3') + cmd.show('lines', 'resn CYS') + cmd.show('sticks', 'resn ASP+PHE') + cmd.show('spheres', 'resn GLU') + cmd.set('stick_ball', 1, 'resn PHE') + cmd.set('stick_ball_ratio', 1.5, 'm1') + testlabel = 'Hello "World"' + cmd.label('name SG', repr(testlabel)) + + with testing.mktemp('.mae') as filename: + cmd.save(filename) + cmd.delete('*') + cmd.load(filename, 'm2') + + g_labels = [] + cmd.iterate('name SG', 'g_labels.append(label)', space=locals()) + cmd.alter('*', 'b = 1 if s.stick_ball else 0') + + self._assertCountEqual('rep cartoon & guide', 'resi 1-3 & guide') + self._assertCountEqual('rep lines', 'resn CYS', delta=1) + self._assertCountEqual('rep sticks', 'resn ASP+PHE') + self._assertCountEqual('rep spheres', 'resn GLU') + self._assertCountEqual('b > 0.5', 'resn PHE') + self.assertTrue(cmd.get_setting_float('stick_ball_ratio', 'm2') > 1.1) + self.assertEqual(g_labels[0], testlabel) + + @testing.foreach.product((0, 1), (0, 1)) + @testing.requires_version('2.3') + def testLoadMae(self, multiplex, discrete): + cmd.load(self.datafile('multimae.maegz'), 'm', + multiplex=multiplex, discrete=discrete) + + nstate = 4 + natoms = 79 + nmodel = 1 + ndiscrete = discrete + + if multiplex: + natoms *= nstate + ndiscrete *= nstate + nmodel = nstate + nstate = 1 + elif discrete: + self.assertEqual(cmd.count_atoms(state=1), natoms) + natoms *= nstate + + self.assertEqual(cmd.count_states(), nstate) + self.assertEqual(cmd.count_discrete('*'), ndiscrete) + self.assertEqual(cmd.count_atoms(), natoms) + self.assertEqual(len(cmd.get_object_list()), nmodel) + + @testing.requires_version('2.3') + def testLoadMaeUserLabel(self): + from pymol import stored + cmd.load(self.datafile('userlabels2.mae'), 'm') + cmd.iterate('rank 1', 'stored.label = label') + self.assertEqual(stored.label, '1.31 TRP') + + @testing.requires_version('2.5') + def testLabel(self): + cmd.load(self.datafile('labels.mae'), 'm') + labels = [] + cmd.iterate('all', 'labels.append(label)', space={'labels': labels}) + self.assertEqual(labels, [ + 'N +1 (-1.2, 0.2, -0.2) 0.290 0.75 18.50 GLY 1 D N 1 1', + 'C (0.2, 0.3, -0.5) -0.010 0.75 24.17 GLY 1 D CA 2 2', + 'C (1.1, -0.4, 0.5) 0.620 0.75 11.07 GLY 1 D C 3 3', + 'O (0.5, -1.0, 1.5) -0.570 0.75 31.09 GLY 1 D O 4 4', + 'H (0.4, -0.1, -1.5) 0.090 0.75 24.17 GLY 1 D HA 9 16', + 'H (0.5, 1.4, -0.5) 0.090 0.75 24.17 GLY 1 D HA3 8 15', + 'H (-1.5, 1.0, 0.4) 0.160 0.75 18.50 GLY 1 D H1 7 14', + 'H (-1.7, 0.2, -1.1) 0.160 0.75 18.50 GLY 1 D H2 5 12', + 'H (-1.4, -0.7, 0.3) 0.160 0.75 18.50 GLY 1 D H3 6 13', + 'N (2.3, -0.4, 0.4) -0.380 1.00 48.64 CYS 2 D N 10 5', + 'C (3.1, -1.1, 1.4) -0.160 1.00 41.94 CYS 2 D CA 11 6', + 'C (4.6, -0.9, 1.1) 0.750 1.00 0.21 CYS 2 D C 12 7', + 'O (5.0, -0.3, 0.1) -0.800 1.00 3.55 CYS 2 D O 13 8', + 'C (2.7, -2.5, 1.5) -0.200 1.00 38.71 CYS 2 D CB 14 9', + 'S (3.5, -3.4, 2.9) -0.310 1.00 18.13 CYS 2 D SG 15 10', + 'O -1 (5.6, -1.6, 2.0) -0.800 1.00 0.21 CYS 2 D OXT 16 11', + 'H (2.8, 0.1, -0.3) 0.270 1.00 48.64 CYS 2 D H 21 21', + 'H (3.0, -0.6, 2.4) 0.140 1.00 41.94 CYS 2 D HA 17 17', + 'H (2.9, -3.0, 0.6) 0.140 1.00 38.71 CYS 2 D HB2 18 18', + 'H (1.6, -2.6, 1.7) 0.140 1.00 38.71 CYS 2 D HB3 19 19', + 'H (3.8, -4.6, 2.5) 0.210 1.00 18.13 CYS 2 D HG 20 20', + ]) diff --git a/testing/tests/api/menu.py b/testing/tests/api/menu.py new file mode 100644 index 000000000..113805c87 --- /dev/null +++ b/testing/tests/api/menu.py @@ -0,0 +1,293 @@ +import pymol +from pymol import menu, cmd, testing + +class TestMenu(testing.PyMOLTestCase): + def _make_objects(self, n=2): + for i, aa in enumerate(['gly', 'ala', 'cys', 'his'][:n], 1): + cmd.fragment(aa, 'm%d' % i) + + def _make_multistate(self, n=3, name='multi1'): + cmd.fragment('gly', name) + for i in range(2, n + 1): + cmd.create(name, name, 1, n) + + def _make_seles(self, n=1): + self._make_objects(n) + for i in range(1, n + 1): + cmd.select('s%i' % i, 'm%d' % i) + + def _make_scenes(self, n=3): + for i in range(1, n + 1): + cmd.scene('%03d' % i, 'store') + + def _make_cgo(self, oname): + from pymol import cgo + cmd.load_cgo([cgo.STOP], oname) + + def _make_map(self, oname): + molname = 'm_for_map' + cmd.fragment('gly', molname) + cmd.set('gaussian_b_floor', 20) + cmd.map_new(oname, 'gaussian', 0.5, molname) + cmd.delete(molname) + + def _make_mesh(self, oname): + mapname = oname + '_map' + self._make_map(mapname) + cmd.isomesh(oname, mapname) + + def _to_dict(self, m): + d = {} + for (t, key, value) in m: + if t == 1: + d[key] = value + return d + + def _get_first_evaluable(self, m): + if not isinstance(m, list): + return m + for (t, key, value) in m: + if t == 1: + m_sub = self._get_first_evaluable(value) + if m_sub: + return m_sub + + def _eval_first(self, m): + from pymol import preset, util + s = self._get_first_evaluable(m) + if not s: + raise UserWarning('empty menu') + if isinstance(s, str): + exec(s) + else: + s() + + def testAlignToObject(self): + self._make_objects(3) + m = menu.align_to_object(cmd, 'm2') + labels = [x[1] for x in m] + self.assertTrue('m1' in labels) + self.assertTrue('m2' not in labels) + self.assertTrue('m3' in labels) + + def testAlignToSele(self): + self._make_seles(3) + m = menu.align_to_sele(cmd, 's2') + labels = [x[1] for x in m] + self.assertTrue('s1' in labels) + self.assertTrue('s2' not in labels) + self.assertTrue('s3' in labels) + + def testAllAction(self): + self._make_objects(3) + sele = 'all' + m = menu.all_action(cmd, sele) + self.assertEqual(m[0], [2, 'Action:', '']) + + def testCameraMotion(self): + nstate = 4 + nscene = 3 + self._make_multistate(nstate) + self._make_scenes(nscene) + m = menu.camera_motion(cmd) + d = self._to_dict(m) + dscene = self._to_dict(d['store with scene']) + dstate = self._to_dict(d['store with state']) + self.assertEqual(len(dscene), nscene) + self.assertEqual(len(dstate), nstate + 1) + self.assertTrue('current' in dstate) + + def testCgoHide(self): + sele = 'cgo1' + self._make_cgo(sele) + m = menu.cgo_hide(cmd, sele) + + def testCgoShow(self): + sele = 'cgo1' + self._make_cgo(sele) + m = menu.cgo_show(cmd, sele) + + def testColorramps(self): + cmd.ramp_new('r1', 'none') + cmd.ramp_new('r2', 'none') + m = menu.colorramps(cmd, '') + d = self._to_dict(m) + self.assertEqual(sorted(d), ['r1', 'r2']) + + @testing.requires_version('1.9') + def testCopyTo(self): + nobj = 3 + self._make_objects(nobj) + sele = 'm1' + m = menu.copy_to(cmd, sele) + d = self._to_dict(m) + self.assertTrue('new' in d) + self.assertEqual(len(d), nobj) + + def testGeneralColor(self): + sele = 'cgo1' + self._make_cgo(sele) + m = menu.general_color(cmd, sele) + self._eval_first(m) + + def testGroupAction(self): + self._make_objects() + sele = 'g1' + cmd.group(sele, 'm*') + m = menu.group_action(cmd, sele) + d = self._to_dict(m) + self.assertTrue('rename group' in d) + + @testing.requires_version('1.9') + def testMainMenu(self): + m = menu.main_menu(cmd, (0., 0., 0.), (123, 456)) + + def testMapAction(self): + sele = 'map1' + self._make_map(sele) + m = menu.map_action(cmd, sele) + self._eval_first(m) + m = menu.map_hide(cmd, sele) + self._eval_first(m) + m = menu.map_show(cmd, sele) + self._eval_first(m) + + def testMeasurementColor(self): + self._make_objects(1) + sele = 'd1' + cmd.distance(sele, 'first all', 'last all') + m = menu.measurement_color(cmd, sele) + self._eval_first(m) + m = menu.measurement_hide(cmd, sele) + self._eval_first(m) + m = menu.measurement_show(cmd, sele) + self._eval_first(m) + + def testMeshAction(self): + sele = 'mesh1' + self._make_mesh(sele) + m = menu.mesh_action(cmd, sele) + self._eval_first(m) + m = menu.mesh_hide(cmd, sele) + self._eval_first(m) + m = menu.mesh_show(cmd, sele) + self._eval_first(m) + self._testMeshColor(sele) + + @testing.requires_version('1.8.4') + def _testMeshColor(self, sele): + m = menu.mesh_color(cmd, sele) + self._eval_first(m) + + def testMolAction(self): + self._make_objects() + sele = 'm1' + m = menu.mol_action(cmd, sele) + self._eval_first(m) + + def testMouseConfig(self): + m = menu.mouse_config(cmd) + self._eval_first(m) + + def testObjMotion(self): + self._make_objects(1) + sele = 'm1' + m = menu.obj_motion(cmd, sele) + + def testPickMenu(self): + self._make_objects(1) + m = menu.pick_menu(cmd, '/m1////', '(first m1)') + + def testPickSele(self): + self._make_seles(1) + sele = 's1' + m = menu.pick_sele(cmd, sele, 'dummytitle') + + def testPresets(self): + sele = 'm1' + cmd.load(self.datafile('1rx1.pdb'), sele) + m = menu.presets(cmd, sele) + d = self._to_dict(m) + self._eval_first(d['simple']) + + def testRampAction(self): + sele = 'r1' + cmd.ramp_new(sele, 'none') + self._testRampColor(sele) + m = menu.ramp_action(cmd, sele) + self._eval_first(m) + + @testing.requires_version('1.8') + def _testRampColor(self, sele): + m = menu.ramp_color(cmd, sele) + self._eval_first(m) + + def testSceneMenu(self): + self._make_scenes() + m = menu.scene_menu(cmd, '001') + d = self._to_dict(m) + self._eval_first(d['update']) + + def testSeleAction(self): + self._make_seles() + sele = 's1' + m = menu.sele_action(cmd, sele) + d = self._to_dict(m) + self._eval_first(d['zoom']) + + def testSeqOption(self): + self._make_objects(1) + sele = '_seeker' + cmd.select(sele, 'm1') + m = menu.seq_option(cmd, sele, '/m1////strip') + self._eval_first(m) + + def testSimpleAction(self): + sele = 'cgo1' + self._make_cgo(sele) + m = menu.simple_action(cmd, sele) + + def testSliceAction(self): + sele = 'slice1' + mapname = 'map1' + self._make_map(mapname) + cmd.slice_new(sele, mapname) + cmd.ramp_new('r2', mapname) + m = menu.slice_color(cmd, sele) + self._eval_first(m) + m = menu.slice_hide(cmd, sele) + self._eval_first(m) + m = menu.slice_show(cmd, sele) + self._eval_first(m) + m = menu.slice_action(cmd, sele) + self._eval_first(m) + + def testSurfaceAction(self): + sele = 'surf1' + mapname = 'map1' + self._make_map(mapname) + cmd.isosurface(sele, mapname) + m = menu.surface_action(cmd, sele) + self._eval_first(m) + m = menu.surface_hide(cmd, sele) + self._eval_first(m) + m = menu.surface_show(cmd, sele) + self._eval_first(m) + + def testVacuum(self): + cmd.fab('ACD', 'm1') + m = menu.vacuum(cmd, 'm1') + self._eval_first(m) + + @testing.requires_version('1.7.2') + def testVolColor(self): + sele = 'vol1' + mapname = 'map1' + self._make_map(mapname) + cmd.volume(sele, mapname) + m = menu.vol_color(cmd, sele) + # self._eval_first(m) + m = menu.volume_hide(cmd, sele) + self._eval_first(m) + m = menu.volume_show(cmd, sele) + self._eval_first(m) diff --git a/testing/tests/api/mmpymolx.py b/testing/tests/api/mmpymolx.py new file mode 100644 index 000000000..acd079a95 --- /dev/null +++ b/testing/tests/api/mmpymolx.py @@ -0,0 +1,61 @@ +''' +mmpymolx specific functionality + +See also: tests/jira/PYMOL-317.py (text_type test) +''' + +from pymol import cmd, testing, stored +import unittest + +@testing.requires('incentive') +@testing.requires('no_edu') +class TestMMPyMOLx(testing.PyMOLTestCase): + + @testing.requires('mmlibs') + def testStereo(self): + cmd.fragment('ala') + cmd.remove('hydro') + + # default: S configuration + labels = [] + cmd.iterate('name CA', 'labels.append(stereo)', space=locals()) + self.assertEqual(labels, ['S']) + + # load R configuration (moves CB) + ala_conf_R = { + 'N' : (-0.67690, -1.23030, -0.49050), + 'CA' : (-0.00090, 0.06370, -0.49050), + 'C' : ( 1.49910, -0.11030, -0.49050), + 'O' : ( 2.03010, -1.22730, -0.50150), + # 'CB' : (-0.50890, 0.85570, 0.72650), # S configuration + 'CB' : (-0.33784, 0.82664, -1.78310), # R configuration + } + cmd.alter_state(1, 'ala', '(x,y,z) = ala_conf_R.get(name)', space=locals()) + labels = [] + cmd.iterate('name CA', 'labels.append(stereo)', space=locals()) + self.assertEqual(labels, ['R']) + + @testing.requires('mmlibs') + def testStereoPYMOL2782(self): + # L-Cysteine has R configuration + cmd.fragment('cys') + labels = [] + cmd.iterate('name CA', 'labels.append(stereo)', space=locals()) + self.assertEqual(labels, ['R']) + + def testLoadMTZ(self): + cmd.load_mtz(self.datafile('4rwb.mtz'), 'foo', + 'cryst_1/data_1/FP', + 'cryst_1/data_1/PHIC') + + self.assertEqual(cmd.get_names(), ['foo']) + + extent = cmd.get_extent('foo') + self.assertArrayEqual(extent, [ + [ 0.000, 0.000, 0.000], + [ 37.585, 40.586, 27.214]], delta=1e-3, msg='extend wrong') + + # min, max, mean, stdev + mmms = cmd.get_volume_histogram('foo', 0) + self.assertArrayEqual(mmms, [-2.6767, 4.9998, 0.0, 1.0], delta=1e-4, + msg='histogram wrong') diff --git a/testing/tests/api/morphing.py b/testing/tests/api/morphing.py new file mode 100644 index 000000000..dd69f6128 --- /dev/null +++ b/testing/tests/api/morphing.py @@ -0,0 +1,34 @@ +from pymol import cmd, testing, stored + +@testing.requires('incentive') +@testing.requires('no_edu') +class TestMorphing(testing.PyMOLTestCase): + + def testMorphRigimol(self): + cmd.set('suspend_undo') + import epymol.rigimol + cmd.fab('ACD', 'm1') + cmd.create('m1', 'm1', 1, 2) + cmd.rotate('x', 90, 'm1', 2) + steps = 5 + cmd.morph('mout', 'm1', refinement=1, steps=steps, method='rigimol') + self.assertEqual(steps, cmd.count_states('mout')) + self.assertEqual(cmd.count_atoms('m1'), + cmd.count_atoms('mout')) + + def testMorphMulti(self): + cmd.set('suspend_undo') + cmd.fab('ACD', 'm1') + cmd.create('m1', 'm1', 1, 2) + cmd.create('m1', 'm1', 1, 3) + cmd.rotate('x', 90, 'm1', 2) + cmd.rotate('x', 45, 'm1', 3) + steps = 5 + cmd.morph('mout', 'm1', None, 0, 0, 0, steps, 'linear') + self.assertEqual(steps * 2, cmd.count_states('mout')) + self.assertEqual(cmd.count_atoms('m1'), + cmd.count_atoms('mout')) + cmd.morph('mo2', 'm1', None, 0, -1, 0, steps, 'linear') + self.assertEqual(steps * 3, cmd.count_states('mo2')) + self.assertEqual(cmd.count_atoms('m1'), + cmd.count_atoms('mo2')) diff --git a/testing/tests/api/movie.py b/testing/tests/api/movie.py new file mode 100644 index 000000000..9b76ccbcb --- /dev/null +++ b/testing/tests/api/movie.py @@ -0,0 +1,91 @@ +from pymol import movie, cmd, testing, stored + +class TestMovie(testing.PyMOLTestCase): + + def _make_n_states(self, nstates): + cmd.fragment('gly', 'm1') + for state in range(2, nstates + 1): + cmd.create('m1', 'm1', 1, state) + + def test_get_movie_fps(self): + self.assertEqual(30, movie.get_movie_fps(_self=cmd)) + cmd.set('movie_fps', 10) # > 0 + self.assertEqual(10, movie.get_movie_fps(_self=cmd)) + cmd.set('movie_fps', 0) # <= 0 + self.assertEqual(30, movie.get_movie_fps(_self=cmd)) + + def test_sweep(self): + N = 3 + self._make_n_states(N) + movie.sweep() + self.assertEqual(cmd.count_frames(), N * 2) + P = 5 + movie.sweep(pause=P) + self.assertEqual(cmd.count_frames(), N * 2 + P * 2) + C = 3 + movie.sweep(cycles=C) + self.assertEqual(cmd.count_frames(), N * 2 * C) + + def test_pause(self): + N = 3 + self._make_n_states(N) + P = 10 + movie.pause(pause=P) + self.assertEqual(cmd.count_frames(), 2 * P + N) + + def test_rock(self): + self.skipTest("TODO") # movie.rock(first=1,last=-1,angle=30,phase=0,loop=1,axis='y'): + + def test_roll(self): + self.skipTest("TODO") # movie.roll(first=1,last=-1,loop=1,axis='y'): + + def test_tdroll(self): + self.skipTest("TODO") # movie.tdroll(first,rangex,rangey,rangez,skip=1): + + def test_zoom(self): + self.skipTest("TODO") # movie.zoom(first,last,step=1,loop=1,axis='z'): + + def test_nutate(self): + self.skipTest("TODO") # movie.nutate(first,last,angle=30,phase=0,loop=1,shift=math.pi/2.0): + + def test_screw(self): + self.skipTest("TODO") # movie.screw(first,last,step=1,angle=30,phase=0,loop=1,axis='y'): + + def test_timed_roll(self): + self.skipTest("TODO") # movie.timed_roll(period=12.0,cycles=1,axis='y'): + + def test_add_blank(self): + self.skipTest("TODO") # movie.add_blank(duration=12.0,start=0): + + def test_add_roll(self): + self.skipTest("TODO") # movie.add_roll(duration=12.0,loop=1,axis='y',start=0): + + def test_add_rock(self): + self.skipTest("TODO") # movie.add_rock(duration=8.0,angle=30.0,loop=1,axis='y',start=0): + + def test_add_state_sweep(self): + self.skipTest("TODO") # movie.add_state_sweep(factor=1,pause=2.0,first=-1,last=-1,loop=1,start=0): + + def test_add_state_loop(self): + self.skipTest("TODO") # movie.add_state_loop(factor=1,pause=2.0,first=-1,last=-1,loop=1,start=0): + + def test_add_nutate(self): + self.skipTest("TODO") # movie.add_nutate(duration=8.0, angle=30.0, spiral=0, loop=1, + + @testing.requires_version('2.4') + def test_add_scenes(self): + cmd.fragment('gly', 'm1') + cmd.scene('001', 'store') + cmd.turn('x', 90) + cmd.scene('002', 'store') + movie.add_scenes() + self.assertEqual(cmd.count_frames(), 615) + cmd.mset() + movie.add_scenes(['001', '002'], pause=3) + self.assertEqual(cmd.count_frames(), 315) + cmd.mset() + movie.add_scenes('["001", "002"]') # string + self.assertEqual(cmd.count_frames(), 615) + + def test_produce(self): + self.skipTest("TODO") # movie.produce(filename, mode='', first=0, last=0, preserve=0, diff --git a/testing/tests/api/moving.py b/testing/tests/api/moving.py new file mode 100644 index 000000000..b073a2248 --- /dev/null +++ b/testing/tests/api/moving.py @@ -0,0 +1,298 @@ + +from pymol import cmd, testing, stored + +class TestMoving(testing.PyMOLTestCase): + + def prep_movie(self): + cmd.mset("1x60") + + def testAccept(self): + cmd.accept + self.skipTest("TODO") + + def testBackward(self): + self.prep_movie() + cmd.middle() + cmd.backward() + self.assertEquals(cmd.get_frame(),30) + + cmd.frame(1) + cmd.backward() + self.assertEquals(cmd.get_frame(),1) + + + def testDecline(self): + cmd.decline + self.skipTest("TODO") + + def testEnding(self): + self.prep_movie() + cmd.ending() + self.assertEquals(cmd.get_frame(),60) + + def testForward(self): + self.prep_movie() + cmd.forward() + self.assertEquals(cmd.get_frame(),2) + cmd.forward() + self.assertEquals(cmd.get_frame(),3) + cmd.frame(30) + self.assertEquals(cmd.get_frame(),30) + cmd.frame(60) + cmd.forward() + self.assertEquals(cmd.get_frame(),60) + + cmd.frame(60) + cmd.forward() + self.assertEquals(cmd.get_frame(),60) + + def testFrame(self): + self.prep_movie() + cmd.frame(30) + self.assertEquals(cmd.get_frame(),30) + + cmd.frame(60) + self.assertEquals(cmd.get_frame(),60) + + cmd.frame(65) + self.assertEquals(cmd.get_frame(),60) + + cmd.frame(-5) + self.assertEquals(cmd.get_frame(),1) + + cmd.frame(10) + cmd.frame(1) + self.assertEquals(cmd.get_frame(),1) + + + def testGetFrame(self): + self.prep_movie() + cmd.frame(30) + self.assertEquals(cmd.get_frame(),30) + + cmd.frame(60) + self.assertEquals(cmd.get_frame(),60) + + cmd.frame(65) + self.assertEquals(cmd.get_frame(),60) + + cmd.frame(-5) + self.assertEquals(cmd.get_frame(),1) + + cmd.frame(10) + cmd.frame(1) + self.assertEquals(cmd.get_frame(),1) + + def testGetMoviePlaying(self): + self.prep_movie() + cmd.mplay() + self.assertEquals(cmd.get_movie_playing(),1) + + cmd.mstop() + self.assertEquals(cmd.get_movie_playing(),0) + + + def testGetState(self): + cmd.get_state + self.skipTest("TODO") + + def testMadd(self): + # test clearing + self.prep_movie() + self.assertEquals(cmd.count_frames(),60) + + # test states and frame mapping + cmd.madd("1x10 1 -10 10 -1") + self.assertEquals(cmd.count_frames(),90) + + cmd.frame(1) + self.assertEquals(cmd.get_frame(),1) + self.assertEquals(cmd.get("state"),"1") + cmd.frame(10) + self.assertEquals(cmd.get_frame(),10) + self.assertEquals(cmd.get("state"),"1") + cmd.frame(72) + self.assertEquals(cmd.get_frame(),72) + self.assertEquals(cmd.get("state"),"2") + cmd.frame(82) + self.assertEquals(cmd.get_frame(),82) + self.assertEquals(cmd.get("state"),"9") + cmd.frame(90) + self.assertEquals(cmd.get_frame(),90) + self.assertEquals(cmd.get("state"),"1") + + def testMappend(self): + self.prep_movie() + cmd.fragment("ala") + cmd.mappend(5,"delete *") + cmd.mappend(5,"frame 1") + cmd.frame(5) + self.assertEquals(len(cmd.get_names()),0) + self.assertEquals(cmd.get_frame(),1) + + + def testMclear(self): + cmd.mclear + self.skipTest("TODO") + + def testMcopy(self): + cmd.mcopy + self.skipTest("TODO") + + def testMdelete(self): + cmd.mset("1x10 1 -10 10 -1") + + # 1-10 = state 1 + # 11-20 = states 1..10 + # 21-30 = states 10..1 + + cmd.mdelete(count=10, frame=11) + # simple delete + self.assertEquals(cmd.count_frames(),20) + + # test state mapping + cmd.frame(1) + self.assertEquals(cmd.get("state"),"1") + cmd.frame(11) + self.assertEquals(cmd.get("state"),"10") + cmd.frame(20) + self.assertEquals(cmd.get("state"),"1") + + def testMdo(self): + self.prep_movie() + cmd.fragment("ala") + cmd.mdo(5,"delete *") + cmd.frame(5) + self.assertEquals(len(cmd.get_names()),0) + + def testMdump(self): + cmd.mdump + self.skipTest("TODO: This prints to console, not sure how to test.") + + def testMiddle(self): + self.prep_movie() + cmd.middle() + self.assertEquals(cmd.get_frame(),31) + + def testMinsert(self): + self.prep_movie() + cmd.minsert(20) + self.assertEquals(cmd.count_frames(),80) + + # need a more sophisticated test for this + + + def testMmatrix(self): + cmd.mmatrix + self.skipTest("TODO") + + def testMmove(self): + cmd.mmove + self.skipTest("TODO") + + def testMplay(self): + self.prep_movie() + cmd.mplay() + self.assertEquals(cmd.get_movie_playing(),1) + cmd.mstop() + + @testing.foreach(0, 1) + @testing.requires_version('1.8.6') + def testMpng(self, modal): + import glob, os + + shape2 = (100, 100) + cmd.mset("1x4") + cmd.mdo(1, 'bg_color red') + cmd.mdo(3, 'bg_color blue') + + with testing.mkdtemp() as dirname: + cmd.mpng(os.path.join(dirname, 'image'), width=shape2[0], height=shape2[1]) + filenames = glob.glob(os.path.join(dirname, 'image*.png')) + filenames.sort() + + self.assertEqual(4, len(filenames)) + + img = self.get_imagearray(filenames[0]) + self.assertEqual(img.shape[:2], shape2) + self.assertImageHasColor('red', img) + + img = self.get_imagearray(filenames[-1]) + self.assertEqual(img.shape[:2], shape2) + self.assertImageHasColor('blue', img) + + def testMset(self): + # basic tet + self.prep_movie() + self.assertEquals(cmd.count_frames(),60) + + # test clearing + cmd.mset() + self.assertEquals(cmd.count_frames(),0) + + # test states and frame mapping + cmd.mset("1x10 1 -10 10 -1") + cmd.frame(1) + self.assertEquals(cmd.get_frame(),1) + self.assertEquals(cmd.get("state"),"1") + cmd.frame(10) + self.assertEquals(cmd.get_frame(),10) + self.assertEquals(cmd.get("state"),"1") + cmd.frame(12) + self.assertEquals(cmd.get_frame(),12) + self.assertEquals(cmd.get("state"),"2") + cmd.frame(22) + self.assertEquals(cmd.get_frame(),22) + self.assertEquals(cmd.get("state"),"9") + cmd.frame(30) + self.assertEquals(cmd.get_frame(),30) + self.assertEquals(cmd.get("state"),"1") + + def testMstop(self): + self.prep_movie() + cmd.mplay() + cmd.mstop() + self.assertEquals(cmd.get_movie_playing(),0) + + def testMtoggle(self): + self.prep_movie() + cmd.mstop() + + # toggle on + cmd.mtoggle() + self.assertEquals(cmd.get_movie_playing(),1) + # toggle off + cmd.mtoggle() + self.assertEquals(cmd.get_movie_playing(),0) + + + def testMview(self): + cmd.mview + self.skipTest("TODO") + + def testRewind(self): + self.prep_movie() + cmd.frame(30) + self.assertEquals(cmd.get_frame(), 30) + + cmd.rewind() + self.assertEquals(cmd.get_frame(), 1) + + + def testSetFrame(self): + + self.prep_movie() + + # within + cmd.set_frame(30) + self.assertEquals(cmd.get_frame(),30) + + # extent < + cmd.set_frame(-1) + self.assertEquals(cmd.get_frame(),1) + + # extent > + cmd.set_frame(300) + self.assertEquals(cmd.get_frame(),60) + + diff --git a/testing/tests/api/pbc.py b/testing/tests/api/pbc.py new file mode 100644 index 000000000..cf7722073 --- /dev/null +++ b/testing/tests/api/pbc.py @@ -0,0 +1,80 @@ +''' +Tests for periodic boundary condition tools +''' + +from pymol import cmd, testing + +filename = "desmond/Bace_mapper_20143_3a51a59_e85111a_solvent_11_replica0-out.idx" +ligsele = "segi C2" + + +@testing.requires_version("2.5") +class TestPBC(testing.PyMOLTestCase): + def _load_traj(self): + cmd.load(self.datafile(filename), "m1") + assert cmd.count_states() == 209 + + def _get_mean(self, sele, state): + return cmd.get_coords(sele, state).mean(0) + + def assertMeanEqual(self, sele, state, expected, delta=1e-4): + self.assertArrayEqual(self._get_mean(sele, state), + expected, + delta=delta) + + def assertMeanEqualAllStates(self, sele, expected, delta=1e-4): + for state in range(1, cmd.count_states(sele) + 1): + self.assertMeanEqual(sele, state, expected, delta=delta) + + def test_pbc_wrap(self): + self._load_traj() + self.assertMeanEqual("m1", 1, [0.1931318, 0.02557054, -0.19974825]) + self.assertMeanEqual("m1", 10, [-0.39728516, -0.15377004, 0.3353078]) + cmd.pbc_unwrap("m1", bymol=1) + self.assertMeanEqual("m1", 1, [0.1931318, 0.02557054, -0.19974825]) + self.assertMeanEqual("m1", 10, [-13.647337, 17.052486, 20.949625]) + self.assertMeanEqual("m1", 100, [-99.25437, 112.844734, 146.75703]) + self.assertMeanEqual(ligsele, 100, [13.758579, 160.77652, 108.984375]) + cmd.pbc_wrap("m1") + self.assertMeanEqual("m1", 1, [0.35491294, 0.06518874, -0.44330302]) + self.assertMeanEqual("m1", 10, [0.26413238, -0.11394002, -0.41091236]) + self.assertMeanEqual("m1", 100, [-0.21415119, 0.01216528, -0.23332132]) + self.assertMeanEqual(ligsele, 100, [-13.1273365, -3.823541, -6.660239]) + cmd.pbc_wrap("m1", center=[0, 0, 0]) + self.assertMeanEqualAllStates("m1", [0., 0., 0.], delta=0.5) + cmd.pbc_wrap("m1", center=[10, 20, 30]) + self.assertMeanEqualAllStates("m1", [10., 20., 30.], delta=0.5) + self.assertMeanEqual(ligsele, 100, [13.758579, 29.096472, 22.250914]) + + @testing.foreach( + (100, [-13.1273365, -3.8235407, -6.660238], False), + (200, [12.344244, 12.3195715, -1.104801], True), + ) + def test_intra_fit(self, state, mean, mix): + self._load_traj() + + deltasolvent = 1.0 + self.assertMeanEqualAllStates("solvent", [0, 0, 0], delta=deltasolvent) + + cmd.intra_fit(ligsele, state, pbc=0, mix=mix) + self.assertMeanEqualAllStates(ligsele, mean, delta=0.1) + self.assertMeanEqual("solvent", state, [0, 0, 0], delta=deltasolvent) + + cmd.intra_fit(ligsele, state, pbc=1, mix=mix) + self.assertMeanEqualAllStates(ligsele, mean, delta=0.1) + self.assertMeanEqualAllStates("solvent", mean, delta=deltasolvent) + + def test_smooth(self): + self._load_traj() + + cmd.smooth("m1", 10, pbc=1) + self.assertArrayEqual( + cmd.get_extent("m1", state=100), + [[-14.278, -17.192, -15.273], [14.187, 17.142, 15.317]], + delta=1.0) + + cmd.smooth("m1", 10, pbc=0) + self.assertArrayEqual( + cmd.get_extent("m1", state=100), + [[-11.245, -13.397, -12.412], [10.829, 12.899, 12.103]], + delta=0.5) diff --git a/testing/tests/api/preset.py b/testing/tests/api/preset.py new file mode 100644 index 000000000..5440fa355 --- /dev/null +++ b/testing/tests/api/preset.py @@ -0,0 +1,70 @@ + +from pymol import cmd, testing, stored, preset + +class TestPreset(testing.PyMOLTestCase): + + def _assertSimpleReps(self): + self.assertEqual(cmd.count_atoms('rep cartoon'), 0) + self.assertEqual(cmd.count_atoms('rep ribbon & guide'), cmd.count_atoms('guide')) + self.assertEqual(cmd.count_atoms('rep sticks & organic'), cmd.count_atoms('organic')) + self.assertEqual(cmd.count_atoms('rep nonbonded & solvent'), cmd.count_atoms('solvent')) + + def _assertPrettyReps(self): + self.assertEqual(cmd.count_atoms('rep cartoon & guide'), cmd.count_atoms('guide')) + self.assertEqual(cmd.count_atoms('rep ribbon'), 0) + self.assertEqual(cmd.count_atoms('rep sticks & organic'), cmd.count_atoms('organic')) + self.assertEqual(cmd.count_atoms('rep nonbonded'), 0) + self.assertEqual(cmd.count_atoms('rep nonbonded'), 0) + + def testSimple(self): + cmd.load(self.datafile('1oky.pdb.gz')) + preset.simple('all') + self._assertSimpleReps() + + def testTechnical(self): + cmd.load(self.datafile('1oky.pdb.gz')) + preset.technical('all') + self._assertSimpleReps() + self.assertTrue('1oky_pol_conts' in cmd.get_names('all')) + + def testPublication(self): + cmd.load(self.datafile('1oky.pdb.gz')) + preset.publication('all') + self._assertPrettyReps() + self.assertTrue(cmd.get_setting_boolean('cartoon_smooth_loops', '1oky')) + self.assertTrue(cmd.get_setting_boolean('cartoon_fancy_helices', '1oky')) + + def testPretty(self): + cmd.load(self.datafile('1oky.pdb.gz')) + preset.pretty('all') + self._assertPrettyReps() + self.assertFalse(cmd.get_setting_boolean('cartoon_smooth_loops', '1oky')) + self.assertFalse(cmd.get_setting_boolean('cartoon_fancy_helices', '1oky')) + + def testLigands(self): + cmd.load(self.datafile('1oky.pdb.gz')) + preset.ligands('all') + self.assertEqual(cmd.count_atoms('rep cartoon'), 0) + self.assertGreater(cmd.count_atoms('rep ribbon'), 0) + self.assertEqual(cmd.count_atoms('rep sticks & organic'), cmd.count_atoms('organic')) + solvent_nb_count = cmd.count_atoms('rep nonbonded & solvent') + self.assertGreater(solvent_nb_count, 0) + self.assertLess(solvent_nb_count, cmd.count_atoms('solvent')) + self.assertGreater(cmd.count_atoms('rep lines & polymer'), 0) + self.assertEqual(cmd.count_atoms('(polymer be. 10 of hetatm) and rep lines'), 0) + self.assertTrue('1oky_pol_conts' in cmd.get_names('all')) + + def testDefault(self): + cmd.load(self.datafile('1oky.pdb.gz')) + cmd.color("yellow", "1oky") # color index 6 + preset.default('1oky') + self.assertEqual(cmd.count_atoms('rep cartoon'), 0) + self.assertEqual(cmd.count_atoms('rep ribbon'), 0) + self.assertEqual(cmd.count_atoms('rep sticks'), 0) + self.assertEqual(cmd.count_atoms('rep spheres'), 0) + self.assertEqual(cmd.count_atoms('rep lines'), cmd.count_atoms()) + self.assertEqual(cmd.count_atoms('rep nonbonded & solvent'), cmd.count_atoms('solvent')) + # object color must be preserved for carbons + color_set = set() + cmd.iterate('elem C', 'color_set.add(color)', space=locals()) + self.assertItemsEqual(color_set, [6]) diff --git a/testing/tests/api/pymol2api.py b/testing/tests/api/pymol2api.py new file mode 100644 index 000000000..5de088449 --- /dev/null +++ b/testing/tests/api/pymol2api.py @@ -0,0 +1,72 @@ +from __future__ import absolute_import + +from pymol import testing, invocation + +class TestPyMOL2(testing.PyMOLTestCase): + + @testing.requires_version('2.2') + def testDo(self): + import pymol + import pymol2 + p3 = pymol # singleton + with pymol2.PyMOL() as p1: + p3.cmd.do("viewport 100, 200") + p1.cmd.do("viewport 300, 400") + self.assertEqual(p3.cmd.get_viewport(), (100, 200)) # singleton + self.assertEqual(p1.cmd.get_viewport(), (300, 400)) + + @testing.requires_version('1.8.5') + def testMultiInstance(self): + import pymol + import pymol2 + + p1 = pymol2.PyMOL() + p2 = pymol2.PyMOL() + p3 = pymol # singleton + + p1.start() + p2.start() + + p1.cmd.fragment('ala') + p2.cmd.fragment('trp') + p3.cmd.fragment('ile') # singleton + + self.assertEqual(p1.cmd.count_atoms(), 10) + self.assertEqual(p2.cmd.count_atoms(), 24) + self.assertEqual(p3.cmd.count_atoms(), 19) # singleton + + p1.stop() + p2.stop() + + @testing.requires_version( + '2.1' if invocation.options.incentive_product else + '1.9') + def testDel(self): + import pymol2 + import weakref + + p1 = pymol2.PyMOL() + p1.start() + p1.cmd.fragment('ala') + + # involve pymol._colortype (holds a bound method) + self._test_colortype(p1.cmd) + + p1.stop() + + weak_p = weakref.ref(p1) + weak_c = weakref.ref(p1.cmd) + + del p1 + + self.assertEqual(None, weak_p()) + self.assertEqual(None, weak_c()) + + def _test_colortype(self, _self): + colorset = set() + _self.set('sphere_color', 'blue', '(*)') + _self.iterate('*', 'colorset.add((' + 'tuple(s.sphere_color),' + 'int(s.sphere_color)))', + space={'colorset': colorset, 'tuple': tuple, 'int': int}) + self.assertEqual(list(colorset), [((0., 0., 1.), 2)]) diff --git a/testing/tests/api/querying.py b/testing/tests/api/querying.py new file mode 100644 index 000000000..4ee06564e --- /dev/null +++ b/testing/tests/api/querying.py @@ -0,0 +1,641 @@ +from pymol import cmd, testing, stored, CmdException + +class TestQuerying(testing.PyMOLTestCase): + + def _testMeasure(self, func, getfunc, natom, value): + name = "m_obj" + cmd.fragment("gly") + + r = func(name, *["index %d" % (i+1) for i in range(natom)]) + self.assertAlmostEqual(r, value, delta=1e-2) + self.assertTrue(name in cmd.get_names()) + + r = getfunc(*["index %d" % (i+1) for i in range(natom)]) + self.assertAlmostEqual(r, value, delta=1e-2) + + def testAngle(self): + self._testMeasure(cmd.angle, cmd.get_angle, 3, 110.99) + + def testAutoMeasure(self): + cmd.fragment("gly") + + for (N, prefix) in enumerate(["dist", "angle", "dihedral"], 2): + cmd.set("dist_counter", 0) + cmd.edit(*["index %d" % (i + 1) for i in range(N)]) + cmd.auto_measure() + self.assertTrue(prefix + "01" in cmd.get_names(), prefix) + + def testCountAtoms(self): + # used in many tests + pass + + def testCountFrames(self): + self.assertEqual(cmd.count_frames(), 0) + cmd.pseudoatom("m1") + self.assertEqual(cmd.count_frames(), 1) + cmd.mset("1x3") + self.assertEqual(cmd.count_frames(), 3) + + def testCountStates(self): + self.assertEqual(cmd.count_states(), 0) + cmd.pseudoatom("m1") + self.assertEqual(cmd.count_states(), 1) + cmd.create("m1", "m1", 1, 2) + self.assertEqual(cmd.count_states(), 2) + + @testing.requires_version('2.1') + def testDihedral(self): + # result was 0.01318 due to numeric precision in get_angle3f + self._testMeasure(cmd.dihedral, cmd.get_dihedral, 4, 0.0) + + def testDistance(self): + self._testMeasure(cmd.distance, cmd.get_distance, 2, 1.46011) + + @testing.requires_version('2.2') + def testMeasureBetweenStates(self): + cmd.load(self.datafile('1v5a-3models.cif'), 'm1') + + # distance + d = cmd.distance('d1', '24/CZ', 'same', state1=2, state2=3) + self.assertAlmostEqual(d, 3.0, delta=1e-1) + + # angle + a = cmd.angle('a1', '24/CZ', 'same', 'same', state1=2, state2=3, state3=1) + self.assertAlmostEqual(a, 73.5, delta=1e-1) + + # visual test + cmd.viewport(100, 100) + cmd.set('dash_radius', 1.0) + self.ambientOnly() + for name in ['d1', 'a1']: + cmd.disable('*') + cmd.enable(name) + cmd.zoom(name) + self.assertImageHasColor('yellow') + + def testFindPairs(self): + # mode 0 + cmd.fragment("gly") + pairs = cmd.find_pairs("hydro", "elem O") + pairs_ref = [ + (('gly', 5), ('gly', 4)), + (('gly', 6), ('gly', 4)), + (('gly', 7), ('gly', 4)), + ] + self.assertEqual(sorted(pairs), pairs_ref) + + # mode 1 + cmd.fab("GGGGG", "m2", ss=1) + pairs = cmd.find_pairs("m2 & donor", "m2 & acceptor", mode=1) + self.assertEqual(pairs, [(('m2', 29), ('m2', 4))]) + + def testGetAngle(self): + # see testAngle + pass + + def testGetArea(self): + cmd.fragment("gly") + r = cmd.get_area(load_b=1) + b_list = [] + cmd.iterate("elem O", "b_list.append(b)", space=locals()) + self.assertAlmostEqual(r, 82.505165, delta=1e-2) + self.assertAlmostEqual(b_list[0], 15.47754, delta=1e-2) + cmd.set("dot_solvent") + self.assertAlmostEqual(cmd.get_area(), 200.145, delta=1e-2) + cmd.set("dot_density", 4) + self.assertAlmostEqual(cmd.get_area(), 200.888, delta=1e-2) + + @testing.requires_version('2.5') + def testGetArea_flags(self): + cmd.fragment("gly") + area_not_O = cmd.get_area('not elem O') + self.assertTrue(cmd.get_area() > area_not_O) + cmd.flag('exfoliate', 'elem O') + self.assertEqual(cmd.get_area(), area_not_O) + cmd.flag('ignore', 'elem N') + area_ignore_N = cmd.get_area() + self.assertNotEqual(area_ignore_N, area_not_O) + self.assertEqual(cmd.count_atoms(), 7) + cmd.remove('elem N') + self.assertEqual(cmd.count_atoms(), 6) + self.assertEqual(cmd.get_area(), area_ignore_N) + cmd.flag('ignore', 'all') + self.assertEqual(cmd.get_area(), 0.0) + + def testGetAtomCoords(self): + cmd.fragment("gly") + coords = cmd.get_atom_coords("elem O") + coords_ref = [0.545436, -0.974895, 1.498943] + self.assertArrayEqual(coords, coords_ref, delta=1e-4) + self.assertRaises(CmdException, cmd.get_atom_coords, "*") + + def testGetChains(self): + cmd.pseudoatom("m1", chain="C") + self.assertEqual(cmd.get_chains(), ["C"]) + + def testGetColorIndex(self): + self.assertEqual(cmd.get_color_index("blue"), 2) + + def testGetColorIndices(self): + r = cmd.get_color_indices() + self.assertTrue(set(r).issuperset([('white', 0), ('black', 1), ('blue', 2)])) + self.assertFalse(('grey50', 104) in r) + r = cmd.get_color_indices(all=1) + self.assertTrue(('grey50', 104) in r) + + def testGetColorTuple(self): + self.assertEqual((0.0, 0.0, 1.0), cmd.get_color_tuple("blue")) + + def testGetDihedral(self): + # see testDihedral + pass + + def testGetDistance(self): + # see testDistance + pass + + def testGetDragObjectName(self): + cmd.fragment('gly') + self.assertEqual(cmd.get_drag_object_name(), '') + cmd.drag('gly') + self.assertEqual(cmd.get_drag_object_name(), 'gly') + + def testGetExtent(self): + cmd.load(self.datafile("1ehz-5.pdb"), "m1") + self.assertArrayEqual(cmd.get_extent(), + [[49.85, 40.59, 41.73], [69.99, 51.73, 56.47]], delta=1e-2) + self.assertArrayEqual(cmd.get_extent("resi 3"), + [[58.29, 40.87, 48.52], [64.74, 50.42, 55.29]], delta=1e-2) + cmd.load(self.datafile("h2o-elf.cube"), "map1") + self.assertArrayEqual(cmd.get_extent("map1"), + [[-0.075, -0.075, -0.075], [5.925, 5.925, 5.925]], delta=1e-2) + + def testGetIdtf(self): + cmd.fragment('gly') + cmd.show_as('surface') + r = cmd.get_idtf() + self.assertTrue(isinstance(r, tuple)) + self.assertEqual(len(r), 2) + self.assertTrue(r[0].startswith('FILE_FORMAT "IDTF"')) + self.assertTrue('MODEL_POSITION_LIST' in r[1]) + self.assertTrue('MODEL_NORMAL_LIST' in r[1]) + + def testGetLegalName(self): + self.assertEqual(cmd.get_legal_name("foo bar baz"), "foo_bar_baz") + + def testGetModalDraw(self): + self.assertEqual(cmd.get_modal_draw(), 0) + + def testGetModel(self): + ''' + Test coordinates and "reference" coordinates with various + transformations. + ''' + + # create two-state object + # displace state 1, will do tests on state 2 + cmd.fragment('ala', 'm1') + cmd.create('m1', 'm1', 1, 2) + cmd.translate([1, 2, 3], 'm1', 1) + + # prepare state 2 + title = 'Alanin' + cmd.set_title('m1', 2, title) + cmd.reference(state=2) + + # with original coordinates + m = cmd.get_model(state=2) + a = m.atom[0] + + # title + self.assertEqual(title, m.molecule.title) + + # bonds (covering count, indices and order) + self.assertEqual( + set(tuple(sorted(b.index)) + (b.order,) for b in m.bond), + set([(0, 1, 1), (0, 5, 1), (1, 2, 1), (1, 4, 1), (1, 6, 1), + (2, 3, 2), (4, 7, 1), (4, 8, 1), (4, 9, 1)])) + + # expect equal coord and ref_coord + coord = [-0.67689997, -1.23029995, -0.49050000] + self.assertArrayEqual(a.ref_coord, coord, delta=1e-4) + self.assertArrayEqual(a.coord, coord, delta=1e-4) + + # modify ttt + cmd.set_object_ttt('m1', [ + 0, 1, 0, 0, + -1, 0, 0, 5, + 0, 0, 1, 0, + 0, 3, 0, 1, + ]) # no state! API flaw, TTT object are not per state + m = cmd.get_model('m1', state=2) + a = m.atom[0] + + # ttt should affect both equally + coord = [1.769700050354004, 5.6768999099731445, -0.49050000309944153] + self.assertArrayEqual(a.ref_coord, coord, delta=1e-4) + self.assertArrayEqual(a.coord, coord, delta=1e-4) + + # modify coords + cmd.translate([10, 0, 0], state=2) + m = cmd.get_model('m1', state=2) + a = m.atom[0] + + # no effect of ref_coord + ref = coord + coord = [11.769700050354004, 5.6768999099731445, -0.49050000309944153] + self.assertArrayEqual(a.ref_coord, ref, delta=1e-4) + self.assertArrayEqual(a.coord, coord, delta=1e-4) + + # modify coords by alignment + cmd.fragment('ala', 'm2') + cmd.rotate('x', 90, 'm2') + cmd.align('m1', 'm2', mobile_state=2) + m = cmd.get_model('m1', state=2) + a = m.atom[0] + + # no effect of ref_coord + coord = [3.490499973297119, 5.6768999099731445, -1.230299949645996] + self.assertArrayEqual(a.ref_coord, ref, delta=1e-4) + self.assertArrayEqual(a.coord, coord, delta=1e-4) + + def testGetMovieLength(self): + cmd.fragment('gly') + self.assertEqual(cmd.get_movie_length(), 0) + cmd.mset('1x10') + self.assertEqual(cmd.get_movie_length(), 10) + self.assertEqual(cmd.get_movie_length(images=1), 0) + + def testGetMovieLocked(self): + self.assertEqual(cmd.get_movie_locked(), 0) + cmd.mset('1x1') + cmd.mdo(1, 'cmd.color("blue")') + s = cmd.get_session() + cmd.set_session(s) + self.assertEqual(cmd.get_movie_locked(), 1) + cmd.set('security', 0) + cmd.set_session(s) + self.assertEqual(cmd.get_movie_locked(), 0) + + def testGetMtlObj(self): + cmd.fragment('gly') + cmd.show_as('surface') + r = cmd.get_mtl_obj() + self.assertTrue(isinstance(r, tuple)) + self.assertEqual(len(r), 2) + lines = r[1].splitlines() + self.assertTrue(lines[0].startswith('v ')) + self.assertTrue(lines[1].startswith('v ')) + self.assertTrue(lines[2].startswith('v ')) + self.assertTrue(lines[3].startswith('vn ')) + self.assertTrue(lines[4].startswith('vn ')) + self.assertTrue(lines[5].startswith('vn ')) + self.assertTrue(lines[6].startswith('f ')) + self.assertTrue(all(len(line.split()) == 4 for line in lines)) + + def testGetNames(self): + cmd.fragment('gly') + cmd.fragment('cys') + cmd.ramp_new('ramp1', 'none') # non-molecular object + cmd.select('foo', 'none') + self.assertEqual(cmd.get_names(), ['gly', 'cys', 'ramp1']) + self.assertEqual(cmd.get_names(selection="elem S"), ['cys']) + cmd.disable('gly') + cmd.disable('ramp1') + self.assertEqual(cmd.get_names(enabled_only=1), ['cys']) + self.assertEqual(cmd.get_names('selections'), ['foo']) + self.assertEqual(cmd.get_names('all'), ['gly', 'cys', 'ramp1', 'foo']) + + @testing.requires_version('1.6') + def testGetNamesOfType(self): + cmd.fragment('gly', 'm1') + cmd.fragment('ala', 'm2') + cmd.ramp_new('ramp1', 'none') + self.assertEqual(cmd.get_names_of_type('object:molecule'), ['m1', 'm2']) + self.assertEqual(cmd.get_names_of_type('object:ramp'), ['ramp1']) + self.assertEqual(cmd.get_names_of_type('object:map'), []) + + def testGetObjectColorIndex(self): + cmd.fragment('gly', 'm1') + cmd.color(3, 'm1') + self.assertEqual(cmd.get_object_color_index('m1'), 3) + cmd.color(5, '(m1)') + self.assertEqual(cmd.get_object_color_index('m1'), 3) + cmd.color(5, 'm1') + self.assertEqual(cmd.get_object_color_index('m1'), 5) + cmd.set_object_color('m1', 7) + self.assertEqual(cmd.get_object_color_index('m1'), 7) + + def testGetObjectList(self): + cmd.fragment('gly') + cmd.fragment('cys') + cmd.ramp_new('ramp1', 'none') # non-molecular object + self.assertEqual(cmd.get_object_list(), ['gly', 'cys']) + self.assertEqual(cmd.get_object_list('elem S'), ['cys']) + + @testing.requires_version('1.6') + def testGetObjectMatrix(self): + identity = ( + 1.0, 0.0, 0.0, 0.0, + 0.0, 1.0, 0.0, 0.0, + 0.0, 0.0, 1.0, 0.0, + 0.0, 0.0, 0.0, 1.0) + mat_x90 = ( + 1.0, 0.0, 0.0, 0.0, + 0.0, 0.0, -1.0, 0.0, + 0.0, 1.0, 0.0, 0.0, + 0.0, 0.0, 0.0, 1.0) + + cmd.fragment('ala', 'm1') + cmd.fragment('gly', 'm2') + + # default/identity + mat = cmd.get_object_matrix('m1', incl_ttt=1) + self.assertTrue(isinstance(mat, tuple)) + self.assertArrayEqual(mat, identity, delta=1e-6) + mat = cmd.get_object_matrix('m1', incl_ttt=0) + self.assertArrayEqual(mat, identity, delta=1e-6) + + # TTT + cmd.rotate('x', 90, object='m1', camera=0, object_mode=0) + mat = cmd.get_object_matrix('m1', incl_ttt=1) + self.assertArrayEqual(mat, mat_x90, delta=1e-6) + mat = cmd.get_object_matrix('m1', incl_ttt=0) + self.assertArrayEqual(mat, identity, delta=1e-6) + + # state matrix + cmd.rotate('x', 90, object='m2', camera=0, object_mode=1) + mat = cmd.get_object_matrix('m2', incl_ttt=1) + self.assertArrayEqual(mat, mat_x90, delta=1e-6) + mat = cmd.get_object_matrix('m2', incl_ttt=0) + self.assertArrayEqual(mat, mat_x90, delta=1e-6) + + def assertPhiPsiEqual(self, pp, pp_ref): + self.assertEqual(len(pp), len(pp_ref)) + for key in pp: + self.assertArrayEqual(pp[key], pp_ref[key], delta=1e-2) + + def _testGetPhipsi(self, func): + cmd.load(self.datafile("1oky-frag.pdb"), "m1") + pp = func("resi 1-81") + self.assertPhiPsiEqual(pp, { + ('m1', 13): (-43.4902, -42.8589), + ('m1', 20): (-61.0592, -19.4712), + ('m1', 29): (-72.9009, -8.8334) + }) + pp = func("resi 117- & name CA") + self.assertPhiPsiEqual(pp, { + ('m1', 316): (-59.7243, -43.9939), + ('m1', 326): (-61.4714, -47.4775) + }) + + def testGetPhipsi(self): + return self._testGetPhipsi(cmd.get_phipsi) + + def testGetPosition(self): + cmd.pseudoatom(pos=(1, 2, 3)) + self.assertArrayEqual(cmd.get_position(), [0., 0., 0.], delta=1e-4) + cmd.zoom(animate=0) + self.assertArrayEqual(cmd.get_position(), [1., 2., 3.], delta=1e-4) + + def testGetPovray(self): + cmd.fragment('gly') + cmd.show_as('sticks') + pov = cmd.get_povray() + self.assertTrue(isinstance(pov, tuple)) + self.assertEqual(len(pov), 2) + self.assertTrue(pov[0].startswith('camera {direction<0.0,0.0')) + self.assertTrue(pov[1].startswith('cylinder{<')) + + def testGetRawAlignment(self): + from collections import defaultdict + cmd.fab('ACDEGGKLMN', 'm1') + cmd.fab('CDEFFGGK', 'm2') + cmd.fab('ASDEKLMNFY', 'm3') + cmd.align('m2 & guide', 'm1 & guide', cycles=0, object='aln') + cmd.align('m3 & guide', 'm1 & guide', cycles=0, object='aln') + cmd.disable('m2') + # expecting alignment: + # m1 ACDE--GGKLMN-- + # m2 -CDEFFGGK----- + # m3 ASDE----KLMQFY + guideids = defaultdict(list) + cmd.iterate('guide', 'guideids[model].append(index)', space=locals()) + idx = lambda m, i: (m, guideids[m][i]) + aln_expect = [ + [idx('m1', 0), idx('m3', 0)], + [idx('m1', 1), idx('m2', 0), idx('m3', 1)], + [idx('m1', 2), idx('m2', 1), idx('m3', 2)], + [idx('m1', 3), idx('m2', 2), idx('m3', 3)], + [idx('m1', 4), idx('m2', 5), ], + [idx('m1', 5), idx('m2', 6), ], + [idx('m1', 6), idx('m2', 7), idx('m3', 4)], + [idx('m1', 7), idx('m3', 5)], + [idx('m1', 8), idx('m3', 6)], + [idx('m1', 9), idx('m3', 7)], + ] + dictify = lambda aln: [dict(col) for col in aln] + aln_expect = dictify(aln_expect) + + aln = cmd.get_raw_alignment('aln', 0) + self.assertEqual(dictify(aln), aln_expect) + + # remove m2 from alignment + for d in aln_expect: + d.pop('m2', None) + + aln = cmd.get_raw_alignment('aln', 1) + self.assertEqual(dictify(aln), aln_expect) + + def testGetRenderer(self): + r = cmd.get_renderer() + self.assertEqual(len(r), 3) + + @testing.requires_version('1.5') + def testGetSymmetry(self): + cmd.load(self.datafile('1rx1.pdb')) + sym = cmd.get_symmetry('1rx1') + self.assertArrayEqual(sym[:6], + [34.455, 45.370, 98.701, 90.0, 90.0, 90.0], delta=1e-3) + self.assertEqual(sym[6], 'P 21 21 21') + + cmd.fragment('gly', 'm1') + self.assertTrue(cmd.get_symmetry('m1') is None) + + def testGetTitle(self): + cmd.fragment('gly', 'm1') + cmd.create('m1', 'm1', 1, 2) + title = cmd.get_title('m1', 1) + self.assertEqual(title, '') + cmd.set_title('m1', 1, 'foo bar') + title = cmd.get_title('m1', 1) + self.assertEqual(title, 'foo bar') + title = cmd.get_title('m1', 2) + self.assertEqual(title, '') + cmd.set_title('m1', 2, 'second state') + title = cmd.get_title('m1', 2) + self.assertEqual(title, 'second state') + + @testing.requires_version('1.6') + def testGetType(self): + cmd.fragment('gly', 'm1') + self.assertEqual(cmd.get_type('m1'), 'object:molecule') + cmd.ramp_new('ramp1', 'none') + self.assertEqual(cmd.get_type('ramp1'), 'object:ramp') + cmd.select('s1', 'elem C') + self.assertEqual(cmd.get_type('s1'), 'selection') + + def testGetUnusedName(self): + n1 = cmd.get_unused_name() + self.assertEqual(n1, "tmp01") + n2 = cmd.get_unused_name("foo", 0) + self.assertEqual(n2, "foo") + cmd.pseudoatom("foo") + n3 = cmd.get_unused_name("foo", 0) + self.assertEqual(n3, "foo01") + cmd.pseudoatom("foo01") + cmd.pseudoatom("foo02") + n4 = cmd.get_unused_name("foo") + self.assertEqual(n4, "foo03") + cmd.delete('*') + n5 = cmd.get_unused_name("foo") + self.assertEqual(n5, "foo01") + + def testGetVersion(self): + # see tests/api/get_version.py + pass + + @testing.requires_version('1.7.3.0') + def testGetVolumeField(self): + import numpy + cmd.load(self.datafile('emd_1155.ccp4'), 'map1') + fieldcopy = cmd.get_volume_field('map1') + field = cmd.get_volume_field('map1', copy=0) + self.assertEqual(field.shape, (141, 91, 281)) + self.assertTrue(numpy.allclose(field, fieldcopy)) + + # data manipulation with copy=0 + mean1 = field.mean() + field += 5.0 + mean2 = cmd.get_volume_field('map1', copy=0)[:].mean() + self.assertAlmostEqual(mean1 + 5.0, mean2, delta=1e-2) + + @testing.requires_version('1.7.3.0') + def testGetVolumeHistogram(self): + cmd.load(self.datafile('h2o-elf.cube'), 'map1') + hist1 = cmd.get_volume_histogram('map1', 10) + self.assertEqual(len(hist1), 14) + hist2 = cmd.get_volume_histogram('map1', 2) + self.assertArrayEqual(hist2, [-0.0151, 0.9292, 0.0692, 0.1720, 63812.0, 188.0], delta=1e-4) + self.assertArrayEqual(hist1[:4], hist2[:4]) + self.assertEqual(sum(hist1[4:]), sum(hist2[4:])) + hist2 = cmd.get_volume_histogram('map1', 2, (0.3, 0.7)) + self.assertArrayEqual(hist2, [0.3, 0.7, 0.0692, 0.172, 62263.0, 1737.0], delta=1e-4) + + def testGetVrml(self): + cmd.fragment('gly') + cmd.show_as('sticks') + s = cmd.get_vrml() + self.assertTrue(s.startswith('#VRML V')) + self.assertTrue('geometry Cylinder' in s) + cmd.show_as('spheres') + s = cmd.get_vrml() + self.assertFalse('geometry Cylinder' in s) + self.assertTrue('geometry Sphere' in s) + + def testIdAtom(self): + cmd.fragment('gly', 'm1') + self.assertEqual(cmd.id_atom('ID 3'), 3) + self.assertEqual(cmd.id_atom('ID 3', 1), ('m1', 3)) + cmd.feedback("disable", "cmd", "errors") + self.assertRaises(CmdException, cmd.id_atom, 'ID 3+4') + self.assertRaises(CmdException, cmd.id_atom, 'ID 100') + + def testIdentify(self): + cmd.fragment('gly', 'm1') + cmd.select('s1', 'ID 3+4') + r = cmd.identify('s1') + self.assertItemsEqual(r, [3, 4]) + r = cmd.identify('s1', 1) + self.assertItemsEqual(r, [('m1', 3), ('m1', 4)]) + + def testIndex(self): + cmd.fragment('gly', 'm1') + r = cmd.index('index 3+4') + self.assertItemsEqual(r, [('m1', 3), ('m1', 4)]) + + def testOverlap(self): + # unsupported command + cmd.pseudoatom('m1', vdw=2.0) + cmd.pseudoatom('m2', vdw=2.0, pos=(2., 0., 0.)) + r = cmd.overlap('m1', 'm2') + # this is actually half the vdw overlap + self.assertEqual(r, 1.0) + + def testPhiPsi(self): + return self._testGetPhipsi(cmd.phi_psi) + + @testing.requires_version('2.1') + def testGetBonds(self): + self.assertEqual([], cmd.get_bonds()) + cmd.fragment('gly') + self.assertEqual([], cmd.get_bonds('none')) + self.assertEqual([ + (0, 1, 1), # C-C + (1, 2, 2), # C=O + ], cmd.get_bonds('elem C+O')) + self.assertEqual([ + (0, 1, 1), + (0, 4, 1), + (1, 2, 1), + (1, 5, 1), + (1, 6, 1), + (2, 3, 2), + ], cmd.get_bonds()) + + @testing.requires('incentive') + @testing.requires_version('2.4') + def testPiInteractions(self): + # 1rx1 has 4 pi-pi and 1 pi-cation + coords_ref_pi_pi = [ + 30.962, 56.116, 4.616, 27.154, 59.807, 4.965, + 23.588, 39.248, 24.729, 18.578, 38.629, 23.297, + 28.754, 34.308, 11.073, 31.535, 31.381, 12.396, + 36.444, 30.384, 13.916, 31.535, 31.381, 12.396] + coords_ref_pi_cat = [ + 24.198, 57.834, 15.137, 25.219, 59.507, 17.986] + coords_ref_pi = coords_ref_pi_pi + coords_ref_pi_cat + + cmd.load(self.datafile('1rx1.pdb')) + + cmd.pi_interactions('p1') + coords = cmd.get_session('p1', 1)['names'][0][5][2][0][1] + self.assertArrayEqual(coords, coords_ref_pi, delta=1e-2) + + cmd.distance('p2', '1rx1', 'same', mode=6) + coords = cmd.get_session('p2', 1)['names'][0][5][2][0][1] + self.assertArrayEqual(coords, coords_ref_pi_pi, delta=1e-2) + + cmd.distance('p3', '1rx1', 'same', mode=7) + coords = cmd.get_session('p3', 1)['names'][0][5][2][0][1] + self.assertArrayEqual(coords, coords_ref_pi_cat, delta=1e-2) + + # incentive: 1.8.4, open-source: 2.1 + @testing.requires_version('2.1') + def test_get_object_settings(self): + cmd.pseudoatom("m1") + # global (should have no influence) + cmd.set("half_bonds") + # object-level + cmd.set("cartoon_gap_cutoff", 5, "m1") + cmd.set("grid_slot", 3, "m1") + cmd.set("wildcard", "#", "m1") + # ostate-level + cmd.set("cartoon_gap_cutoff", 7, "m1", 1) + cmd.set("ribbon_sampling", 9, "m1", 1) + # object-level + s = cmd.get_object_settings("m1") + self.assertEqual(s, [[412, 6, '#'], [579, 2, 3], [750, 2, 5]]) + # ostate-level + s = cmd.get_object_settings("m1", state=1) + self.assertEqual(s, [[19, 2, 9], [750, 2, 7]]) diff --git a/testing/tests/api/selecting.py b/testing/tests/api/selecting.py new file mode 100644 index 000000000..63b33116d --- /dev/null +++ b/testing/tests/api/selecting.py @@ -0,0 +1,389 @@ + +from pymol import cmd, testing, stored + +class TestSelecting(testing.PyMOLTestCase): + + @testing.requires_version('2.4') + def test_error_propagation(self): + try: + cmd.center("(all) and no_such_name") + except Exception as e: + self.assertTrue("Invalid selection name" in e.message) + self.assertTrue("no_such_name" in e.message) + return + self.fail("did not raise") + + def testDeselect(self): + cmd.load(self.datafile("1oky.pdb.gz"), "m1") + cmd.select("all") + self.assertEquals("sele" in cmd.get_names("all",enabled_only=1), True) + cmd.deselect() + self.assertEquals("sele" in cmd.get_names("all",enabled_only=1), False) + + def testIndicate(self): + cmd.load(self.datafile("1oky.pdb.gz"), "m1") + cmd.indicate("polymer") + self.assertEquals(cmd.count_atoms("polymer"),cmd.count_atoms("indicate")) + self.assertEquals(cmd.count_atoms("indicate & solvent & organic & inorganic"), 0) + + def testPop(self): + cmd.fragment("ala") + cmd.select("src", "ala") + # iterate across the 10 atoms in ala + cnt = 0 + while cmd.pop("tmp","src"): + cnt+=1 + self.assertEquals(cnt,10) + + def testSelect(self): + cmd.fragment("gly", "m1") + NC = 2 + + # auto_number_selections=0 + cmd.select("elem C") + self.assertEquals(NC, cmd.count_atoms("sele")) + self.assertEquals(0, cmd.get_setting_int("sel_counter")) + + # auto_number_selections=1 + cmd.set('auto_number_selections', 1) + cmd.set('sel_counter', 3) + cmd.select("elem C") + self.assertEquals(NC, cmd.count_atoms("sel04")) + self.assertEquals(4, cmd.get_setting_int("sel_counter")) + + cmd.set('auto_number_selections', 1) + cmd.select(None, "elem C") + self.assertEquals(NC, cmd.count_atoms("sel05")) + self.assertEquals(5, cmd.get_setting_int("sel_counter")) + + # name=None always numbers the selection + cmd.set('auto_number_selections', 0) + cmd.select(None, "elem C") + self.assertEquals(NC, cmd.count_atoms("sel06")) + self.assertEquals(6, cmd.get_setting_int("sel_counter")) + + # default + cmd.select("foo", "elem C") + self.assertEquals(NC, cmd.count_atoms("foo")) + self.assertEquals(["foo"], cmd.get_names("selections", enabled_only=1)) + + # merge with non-existing, enable=0 + cmd.delete('foo') + cmd.select("foo", "elem C", 0, merge=1) + self.assertEquals(NC, cmd.count_atoms("foo")) + self.assertEquals([], cmd.get_names("selections", enabled_only=1)) + + # merge, enable=1 + cmd.select("foo", "elem N", 1) + self.assertEquals(1, cmd.count_atoms("foo")) + self.assertEquals(["foo"], cmd.get_names("selections", enabled_only=1)) + + cmd.select("foo", "elem C", -1, merge=1) + self.assertEquals(NC + 1, cmd.count_atoms("foo")) + self.assertEquals(["foo"], cmd.get_names("selections", enabled_only=1)) + + cmd.select("foo", "elem O", -1, merge=2) + self.assertEquals(NC + 2, cmd.count_atoms("foo")) + self.assertEquals(["foo"], cmd.get_names("selections", enabled_only=1)) + + # merge, enable=0 + cmd.select("foo", "elem N", 0) + self.assertEquals(1, cmd.count_atoms("foo")) + self.assertEquals([], cmd.get_names("selections", enabled_only=1)) + + cmd.select("foo", "elem C", -1, merge=1) + self.assertEquals(NC + 1, cmd.count_atoms("foo")) + self.assertEquals([], cmd.get_names("selections", enabled_only=1)) + + cmd.select("foo", "elem O", -1, merge=2) + self.assertEquals(1, cmd.count_atoms("foo")) + self.assertEquals([], cmd.get_names("selections", enabled_only=1)) + + # state + cmd.create('m1', 'm1 & elem C', 1, 2) + self.assertEquals(7, cmd.select('present')) + self.assertEquals(7, cmd.select('present', state=1)) + self.assertEquals(2, cmd.select('present', state=2)) + self.assertEquals(0, cmd.select('present', state=3)) + + # domain + cmd.select("foo", "elem C") + cmd.select("bar", "name CA+N+O", domain="foo") + self.assertEquals(1, cmd.count_atoms("bar")) + + + def testSelectList(self): + cmd.fragment('ala', 'm1') + cmd.alter('m1', 'rank += 10') + cmd.alter('m1', 'ID += 20') + cmd.select_list('s1', 'm1', [1, 4], mode='index') + self.assertEqual(cmd.count_atoms('s1'), 2) + self.assertEqual(cmd.count_atoms('s1 & elem N'), 1) + self.assertEqual(cmd.count_atoms('s1 & elem O'), 1) + cmd.select_list('s1', 'm1', [15, 16, 17, 18, 19], mode='rank') + self.assertEqual(cmd.count_atoms('s1'), 5) + self.assertEqual(cmd.count_atoms('s1 & elem H'), 5) + cmd.select_list('s1', 'm1', [21, 22, 23], mode='id') + self.assertEqual(cmd.count_atoms('s1'), 3) + self.assertEqual(cmd.count_atoms('s1 & elem C'), 3) + + # empty list (use new selection names to verify that named selection + # was crated) + cmd.select_list('s2', 'm1', [], mode='index') + self.assertEqual(cmd.count_atoms('s2'), 0) + cmd.select_list('s3', 'm1', [], mode='rank') + self.assertEqual(cmd.count_atoms('s3'), 0) + cmd.select_list('s4', 'm1', [], mode='id') + self.assertEqual(cmd.count_atoms('s4'), 0) + + @testing.requires_version('2.4') + def testSelectList_state(self): + cmd.fragment('ala', 'm1') + cmd.create('m1', 'm1 & elem C', 1, 2) + cmd.select_list('s1', 'm1', [100] * 100 + [2, 3, 4], state=1, mode='rank') + self.assertEqual(cmd.count_atoms('s1'), 3) + cmd.select_list('s1', 'm1', [100] * 100 + [2, 3, 4], state=2, mode='rank') + self.assertEqual(cmd.count_atoms('s1'), 2) + + # https://github.com/schrodinger/pymol-open-source/issues/109 + @testing.foreach('index', 'rank', 'id') + @testing.requires_version('2.5') + def testSelectList_unmatched(self, mode): + cmd.fragment('ala', 'm1') + cmd.select_list('s1', 'm1', [100], mode=mode) + self.assertEqual(cmd.count_atoms('s1'), 0) + + def testMacros(self): + ''' + Test selection macros: /model/segi/chain/resn`resi/name`alt + + See also tests/jira/PYMOL-2720.py + ''' + cmd.load(self.datafile("1oky.pdb.gz"), "m1") + cmd.alter('*', 'segi="X"') + cmd.alter('resi 200-238', 'chain="B"') + cmd.alter('resi 239-360', 'chain="C"') + cmd.alter('resi 150-220', 'segi="Y"') + cmd.alter('resi 220-', 'segi="Z"') + + # all atoms + self.assertEqual(cmd.count_atoms('/'), cmd.count_atoms()) + self.assertEqual(cmd.count_atoms('/////'), cmd.count_atoms()) + + # model + self.assertEqual(cmd.count_atoms('/m1'), cmd.count_atoms('all')) + self.assertEqual(cmd.count_atoms('m1////'), cmd.count_atoms('all')) + + # segi + self.assertEqual(cmd.count_atoms('//Y'), cmd.count_atoms('segi Y')) + self.assertEqual(cmd.count_atoms('//Y+Z'), cmd.count_atoms('segi Y+Z')) + + # chains + self.assertEqual(cmd.count_atoms('///B'), cmd.count_atoms('chain B')) + self.assertEqual(cmd.count_atoms('///A+B'), cmd.count_atoms('chain A+B')) + + # resn/resi + self.assertEqual(cmd.count_atoms('////100'), cmd.count_atoms('resi 100')) + self.assertEqual(cmd.count_atoms('////`100'), cmd.count_atoms('resi 100')) + self.assertEqual(cmd.count_atoms('////100-110'), cmd.count_atoms('resi 100-110')) + self.assertEqual(cmd.count_atoms('////ARG`100'), cmd.count_atoms('resi 100')) + self.assertEqual(cmd.count_atoms('////ALA'), cmd.count_atoms('resn ALA'), ) + self.assertEqual(cmd.count_atoms('ALA/'), cmd.count_atoms('resn ALA'), ) + self.assertEqual(cmd.count_atoms('////ALA`'), cmd.count_atoms('resn ALA')) + self.assertEqual(cmd.count_atoms('////ALA+GLU'), cmd.count_atoms('resn ALA+GLU'), ) + + # name/alt + self.assertEqual(cmd.count_atoms('/////CG'), cmd.count_atoms('name CG')) + self.assertEqual(cmd.count_atoms('*/CG'), cmd.count_atoms('name CG')) + self.assertEqual(cmd.count_atoms('/////CG`B'), cmd.count_atoms('name CG & alt B')) + self.assertEqual(cmd.count_atoms('/////`B'), cmd.count_atoms('alt B')) + + # combies + self.assertEqual(cmd.count_atoms('100/CA'), cmd.count_atoms('resi 100 & name CA')) + self.assertEqual(cmd.count_atoms('A//CA'), cmd.count_atoms('chain A & name CA')) + self.assertEqual(cmd.count_atoms('A//`B'), cmd.count_atoms('chain A & alt B')) + self.assertEqual(cmd.count_atoms('/m1/Y/B/*/CA'), cmd.count_atoms('segi Y & chain B & name CA')) + + # or-logic + ref = cmd.count_atoms('(resi 100 & name CA) (resi 110 & name CB)') + self.assertEqual(cmd.count_atoms('100/CA|110/CB'), ref) + self.assertEqual(cmd.count_atoms('100/CA or 110/CB'), ref) + self.assertEqual(cmd.count_atoms('100/CA 110/CB'), ref) + + @testing.requires_version('1.8.7') + def test_not_enabled(self): + cmd.fragment('ala') + cmd.fragment('arg') + cmd.fragment('asp') + + cmd.fragment('gly') + cmd.fragment('glu') + + cmd.delete('not a*') # use "not " prefix + + self.assertEqual(cmd.get_names(), ['ala', 'arg', 'asp']) + + cmd.disable('arg') + cmd.delete('!enabled') # use "!" prefix + + self.assertEqual(cmd.get_names(), ['ala', 'asp']) + + cmd.disable('asp') + cmd.delete('enabled') + + self.assertEqual(cmd.get_names(), ['asp']) + + @testing.requires_version('2.1') + def test_protein_nucleic(self): + npro = 340 + nnuc = 112 + cmd.load(self.datafile("1oky-frag.pdb"), "1p") + cmd.load(self.datafile('1ehz-5.pdb'), "1n") + self.assertEqual(cmd.count_atoms('polymer'), npro + nnuc) + self.assertEqual(cmd.count_atoms('polymer.protein'), npro) + self.assertEqual(cmd.count_atoms('polymer.nucleic'), nnuc) + + @testing.requires_version('2.2') + def test_wildcards(self): + cmd.pseudoatom('foo') + cmd.pseudoatom('foobar') + cmd.pseudoatom('foo_bar') + cmd.pseudoatom('foo_bar_bla') + cmd.pseudoatom('bar') + cmd.pseudoatom('_bar') + self.assertEqual(1, cmd.count_atoms('foo')) + self.assertEqual(1, cmd.count_atoms('*foo')) + self.assertEqual(4, cmd.count_atoms('*foo*')) + self.assertEqual(1, cmd.count_atoms('bar')) + self.assertEqual(4, cmd.count_atoms('*bar')) + self.assertEqual(5, cmd.count_atoms('*bar*')) + self.assertEqual(2, cmd.count_atoms('foo*bar')) + self.assertEqual(3, cmd.count_atoms('*foo*bar*')) + self.assertEqual(1, cmd.count_atoms('_*')) + self.assertEqual(6, cmd.count_atoms('*')) + self.assertEqual(6, cmd.count_atoms('*')) + cmd.alter('*', 'name = "ABCD"') + cmd.alter('foo', 'name = "ABED"') + cmd.alter('bar', 'name = "ABEC"') + self.assertEqual(6, cmd.count_atoms('name A*')) + self.assertEqual(2, cmd.count_atoms('name ABE*')) + self.assertEqual(1, cmd.count_atoms('name ABED*')) + self.assertEqual(1, cmd.count_atoms('name AB*C')) + self.assertEqual(5, cmd.count_atoms('name AB*C*')) + self.assertEqual(5, cmd.count_atoms('name AB*D')) + self.assertEqual(5, cmd.count_atoms('name AB*D*')) + + @testing.requires_version('2.2') + def test_wildcard_sets_ranges(self): + for i in range(10): cmd.pseudoatom('m%d' % i, chain=chr(65 + i)) + cmd.alter('m5', 'chain = "AB"') + cmd.alter('m6', 'chain = "BA"') + cmd.alter('m7', 'chain = "CC"') + cmd.alter('m8', 'chain = "ZA"') + cmd.alter('m9', 'chain = "ABA"') + # A patterns + self.assertEqual(1, cmd.count_atoms('chain A')) + self.assertEqual(3, cmd.count_atoms('chain A*')) + self.assertEqual(4, cmd.count_atoms('chain *A')) + self.assertEqual(5, cmd.count_atoms('chain *A*')) + self.assertEqual(1, cmd.count_atoms('chain A*A')) + # B patterns + self.assertEqual(2, cmd.count_atoms('chain B*')) + self.assertEqual(2, cmd.count_atoms('chain *B')) + self.assertEqual(4, cmd.count_atoms('chain *B*')) + # X patterns (no matches) + self.assertEqual(0, cmd.count_atoms('chain X*')) + self.assertEqual(0, cmd.count_atoms('chain *X')) + self.assertEqual(0, cmd.count_atoms('chain *X*')) + # list with wildcards + self.assertEqual(5, cmd.count_atoms('chain B*+A*')) + self.assertEqual(3, cmd.count_atoms('chain B*+A*A')) + self.assertEqual(3, cmd.count_atoms('chain B*+A*A+*X')) + + # lexicographical alpha ranges, A:C, will match AB (A <= AB <= C) but not CC (C < CC) + # no wildcards in alpha ranges possible + self.assertEqual(6, cmd.count_atoms('chain A:C')) + self.assertEqual(6, cmd.count_atoms('chain A:CA')) + self.assertEqual(7, cmd.count_atoms('chain A:CX')) # include CC + self.assertEqual(6, cmd.count_atoms('chain A:C+Z')) + self.assertEqual(7, cmd.count_atoms('chain A:C+Z*')) + + def test_sets_ranges(self): + cmd.fab('ACDEFGHIKL') + cmd.alter('resi 9', 'resi="9A"') # insertion code + self.assertEqual(3, cmd.count_atoms('guide & resi 2-4')) + self.assertEqual(3, cmd.count_atoms('guide & resi 2:4')) + self.assertEqual(2, cmd.count_atoms('guide & resi 2+4')) + self.assertEqual(4, cmd.count_atoms('guide & resi 2-4+6')) + self.assertEqual(6, cmd.count_atoms('guide & resi 2-4+6-8')) + self.assertEqual(0, cmd.count_atoms('guide & resi 9')) + self.assertEqual(1, cmd.count_atoms('guide & resi 9A')) + self.assertEqual(1, cmd.count_atoms('guide & resi 10')) + self.assertEqual(0, cmd.count_atoms('guide & resi 10A')) + self.assertEqual(2, cmd.count_atoms('guide & resi 9-10')) + self.assertEqual(2, cmd.count_atoms('guide & resi 9A-10A')) + self.assertEqual(10 + 9, cmd.count_atoms('name CA+CB')) + self.assertEqual(10 + 9, cmd.count_atoms('name CA+CB+XYZ')) + self.assertEqual(10, cmd.count_atoms('name C')) + self.assertEqual(50, cmd.count_atoms('name C*')) + self.assertEqual(10, cmd.count_atoms('name H')) + self.assertEqual(24, cmd.count_atoms('name H*')) + self.assertEqual(10, cmd.count_atoms('name *H')) + self.assertEqual(74, cmd.count_atoms('name *H*')) + self.assertEqual(20, cmd.count_atoms('name C+N')) + self.assertEqual(23, cmd.count_atoms('name C+N*')) + self.assertEqual(60, cmd.count_atoms('name C*+N')) + self.assertEqual(63, cmd.count_atoms('name C*+N*')) + + def test_guide(self): + cmd.fragment("gly") + self.assertEqual(0, cmd.count_atoms("organic")) + self.assertEqual(1, cmd.count_atoms("guide")) + self.assertEqual(1, cmd.count_atoms("organic | guide")) + + @testing.foreach('origin', 'center') + def test_dummy_selectors(self, op): + self.assertEqual(cmd.count_atoms('all'), 0) + self.assertEqual(cmd.count_atoms(op), 0) + self.assertEqual(cmd.count_atoms(op + ' around 2'), 0) + cmd.fragment('arg') + self.assertEqual(cmd.count_atoms('all'), 24) + self.assertEqual(cmd.count_atoms(op), 0) + self.assertEqual(cmd.count_atoms(op + ' around 2'), 8) + self.assertEqual(cmd.count_atoms(op + ' expand 2'), 8) + self.assertEqual(cmd.count_atoms(op + ' within 2 of arg'), 0) + self.assertEqual(cmd.count_atoms('arg within 2 of ' + op), 8) + self.assertEqual(cmd.count_atoms('arg near_to 2 of ' + op), 8) + self.assertEqual(cmd.count_atoms('arg beyond 3 of ' + op), 13) + self.assertEqual(cmd.count_atoms(op + ' gap 3'), 5) + + def test_offcenter_origin_selector(self): + cmd.fragment('arg') + cmd.origin('elem O') + self.assertEqual(cmd.count_atoms('origin around 2'), 2) + self.assertEqual(cmd.count_atoms('origin expand 2'), 2) + self.assertEqual(cmd.count_atoms('arg within 2 of origin'), 2) + self.assertEqual(cmd.count_atoms('arg near_to 2 of origin'), 2) + self.assertEqual(cmd.count_atoms('arg beyond 3 of origin'), 19) + self.assertEqual(cmd.count_atoms('origin gap 3'), 14) + # TODO Also test 'center' selector here. I'd expect that it gives the + # same result as the test_dummy_selectors test, but numbers are + # different! + + # don't select center/origin with "all" keyword + def test_no_all_dummy_selection(self): + cmd.pseudoatom('p1', pos=(-1, 0, 0)) + cmd.pseudoatom('p2', pos=(1, 0, 0)) + self.assertEqual(cmd.count_atoms('center around 1.5'), 2) + self.assertEqual(cmd.count_atoms('(p1|center) around 1.5'), 1) + self.assertEqual(cmd.count_atoms('all within 1.5 of center'), 2) + self.assertEqual(cmd.count_atoms('all within 1.5 of (all within 1.5 of p1)'), 1) + self.assertEqual(cmd.count_atoms('all within 1.5 of (center within 1.5 of p1)'), 2) + self.assertEqual(cmd.count_atoms('all near_to 1.5 of center'), 2) + self.assertEqual(cmd.count_atoms('all near_to 1.5 of (all near_to 1.5 of p1)'), 0) + self.assertEqual(cmd.count_atoms('all near_to 1.5 of (center near_to 1.5 of p1)'), 2) + self._test_no_implicit_dummy_selection() + + @testing.requires_version('2.5') + def _test_no_implicit_dummy_selection(self): + self.assertEqual(cmd.count_atoms('(p1 around 1.5) around 1.5'), 0) diff --git a/testing/tests/api/seqalign.py b/testing/tests/api/seqalign.py new file mode 100644 index 000000000..2730ec099 --- /dev/null +++ b/testing/tests/api/seqalign.py @@ -0,0 +1,43 @@ +import os +import sys +from pymol import cmd, testing, stored + +@testing.requires_version('2.3') +class TestSeqalign(testing.PyMOLTestCase): + + def testLoadAlnMatchingIds(self): + cmd.fab('ACDEFGHIKLMNPQRS', 'seq1') + cmd.fab('ACDIKLMNP', 'seq2') + cmd.fab('GHIKPQRS', 'seq3') + cmd.load(self.datafile('alignment.aln'), 'aln') + self.assertEqual(cmd.count_atoms('guide & aln & seq1'), 11) + self.assertEqual(cmd.count_atoms('guide & aln & seq2'), 7) + self.assertEqual(cmd.count_atoms('guide & aln & seq3'), 6) + + def testLoadAlnMappingStr(self): + cmd.fab('ACDEFGHIKLMNPQRS', 'm1') + cmd.fab('ACDIKLMNP', 'm2') + + from pymol.seqalign import load_aln_multi + + load_aln_multi(self.datafile('alignment.aln'), 'aln', mapping= + 'seq1 m1 ' + 'seq2 m2 ' + ) + + self.assertEqual(cmd.count_atoms('guide & aln & m1'), 7) + self.assertEqual(cmd.count_atoms('guide & aln & m2'), 7) + + def testLoadAlnMappingDict(self): + cmd.fab('ACDIKLMNP', 'm2') + cmd.fab('GHIKPQRS', 'm3') + + from pymol.seqalign import load_aln_multi + + load_aln_multi(self.datafile('alignment.aln'), 'aln', mapping={ + 'seq2': 'm2', + 'seq3': 'm3', + }) + + self.assertEqual(cmd.count_atoms('guide & aln & m2'), 2) + self.assertEqual(cmd.count_atoms('guide & aln & m3'), 2) diff --git a/testing/tests/api/setting.py b/testing/tests/api/setting.py new file mode 100644 index 000000000..ef952202f --- /dev/null +++ b/testing/tests/api/setting.py @@ -0,0 +1,255 @@ + +from pymol import cmd, testing, stored + +class TestSetting(testing.PyMOLTestCase): + + @testing.requires_version('1.7.5') + def test_indices(self): + # setting indices must not change, since they are used in session files + self.assertEqual(742, cmd.pymol.setting._get_index('collada_geometry_mode')) + + def testGet(self): + name_bool = 'cartoon_fancy_helices' + name_obj = 'ala' + cmd.fragment('ala', name_obj) + cmd.set(name_bool, 1, name_obj) + self.assertEqual('off', cmd.get(name_bool)) + self.assertEqual('on', cmd.get(name_bool, name_obj)) + cmd.unset(name_bool, '*') + cmd.set(name_bool) + self.assertEqual('on', cmd.get(name_bool)) + self.assertEqual('on', cmd.get(name_bool, name_obj)) + cmd.set(name_bool, 0, name_obj) + self.assertEqual('on', cmd.get(name_bool)) + self.assertEqual('off', cmd.get(name_bool, name_obj)) + + def testGetBond(self): + # see testSetBond + pass + + def testGetSettingBoolean(self): + for v_ref in (0, 1): + cmd.set('orthoscopic', v_ref) + v = cmd.get_setting_boolean('orthoscopic') + self.assertTrue(isinstance(v, int)) + self.assertEqual(v, v_ref) + + def testGetSettingFloat(self): + for v_ref in (0.0, 1.0): + # bool as float + cmd.set('orthoscopic', v_ref) + v = cmd.get_setting_float('orthoscopic') + self.assertTrue(isinstance(v, float)) + self.assertEqual(v, v_ref) + + # float with 6 significant digits + cmd.set('sphere_scale', 1.234565) + v = cmd.get_setting_float('sphere_scale') + self.assertEqual(int(v * 1e5), 123456) + + @testing.requires_version('2.4') + def testGetSettingFloatExact(self): + # PyMOL 2.4 uses pymol::pretty_f2d which rounds 7 significant digits + for v_ref in (1.234567, 1234567.e6, 9999999.0): + cmd.set('sphere_scale', v_ref) + v = cmd.get_setting_float('sphere_scale') + self.assertEqual(v, v_ref) + + def testGetSettingInt(self): + cmd.set('light_count', 4) + v = cmd.get_setting_int('light_count') + self.assertTrue(isinstance(v, int)) + self.assertEqual(v, 4) + + # float as int gets floored + cmd.set('sphere_scale', 3.7) + v = cmd.get_setting_int('sphere_scale') + self.assertTrue(isinstance(v, int)) + self.assertEqual(v, 3) + + def testGetSettingText(self): + # int + cmd.set('light_count', 4) + v = cmd.get_setting_text('light_count') + self.assertTrue(isinstance(v, str)) + self.assertEqual(v, '4') + + # bool + cmd.set('orthoscopic', 0) + v = cmd.get_setting_text('orthoscopic') + self.assertEqual(v, 'off') + + # float gets rounded to 5 digits + cmd.set('sphere_scale', 3.7) + v = cmd.get_setting_text('sphere_scale') + self.assertEqual(v, '3.70000') + + # float3 gets nicely formatted + cmd.set('label_position', (0.100009, 2.3, 4.56789)) + v = cmd.get_setting_text('label_position') + self.assertEqual(v, '[ 0.10001, 2.30000, 4.56789 ]') + + # string + cmd.set('pdb_echo_tags', 'Hello World') + v = cmd.get_setting_text('pdb_echo_tags') + self.assertEqual(v, 'Hello World') + + def testGetSettingTuple(self): + cmd.set('label_position', (1, 2, 4)) + v = cmd.get_setting_tuple('label_position') + self.assertEqual(v, (4, (1.0, 2.0, 4.0))) + + def testGetSettingUpdates(self): + v = cmd.get_setting_updates() # consume whatever + cmd.set('orthoscopic', 1) + v = cmd.get_setting_updates() + self.assertEqual(v, [23]) + + def _testGetSettingUpdates_reinitialize(self, store): + SEQ_VIEW_INDEX = 353 + + cmd.reinitialize("purge_defaults") + cmd.reinitialize("original_settings") + + if store: + cmd.reinitialize("store") + + cmd.get_setting_updates() # consume whatever + self.assertTrue(SEQ_VIEW_INDEX not in cmd.get_setting_updates()) + + cmd.set("seq_view") + self.assertTrue(SEQ_VIEW_INDEX in cmd.get_setting_updates()) + self.assertTrue(SEQ_VIEW_INDEX not in cmd.get_setting_updates()) + + cmd.reinitialize() + self.assertTrue(SEQ_VIEW_INDEX in cmd.get_setting_updates()) + self.assertTrue(SEQ_VIEW_INDEX not in cmd.get_setting_updates()) + + cmd.set("seq_view") + cmd.get_setting_updates() # consume whatever + + cmd.reinitialize("settings") + self.assertTrue(SEQ_VIEW_INDEX in cmd.get_setting_updates()) + self.assertTrue(SEQ_VIEW_INDEX not in cmd.get_setting_updates()) + + cmd.set("seq_view") + cmd.get_setting_updates() # consume whatever + + cmd.reinitialize("original_settings") + self.assertTrue(SEQ_VIEW_INDEX in cmd.get_setting_updates()) + self.assertTrue(SEQ_VIEW_INDEX not in cmd.get_setting_updates()) + + def testGetSettingUpdates_reinitialize(self): + self._testGetSettingUpdates_reinitialize(False) + self._testGetSettingUpdates_reinitialize(True) + + @testing.foreach.product( + ('', 'ala', '(elem O)'), + ('sphere_scale',), + (2.3,), + (1.0,), + ) + @testing.requires_version('1.7') + def testSet(self, sele, name, value, defaultvalue): + cmd.fragment('ala') + cmd.set(name, value, sele) + n = cmd.iterate('first (%s)' % (sele or 'all'), 'stored.v = s.' + name) + self.assertEqual(n, 1) + self.assertAlmostEqual(stored.v, value) + + if sele: + cmd.unset(name, sele) + n = cmd.iterate('first (%s)' % (sele or 'all'), 'stored.v = s.' + name) + self.assertEqual(n, 1) + self.assertEqual(stored.v, defaultvalue) + + @testing.requires_version('1.8.4') + def testSetBond(self): + value = 2.3 + cmd.fragment('ala') + cmd.set_bond('stick_radius', value, '*', '*') + v_list = cmd.get_bond('stick_radius', 'first *', '*') + self.assertAlmostEqual(v_list[0][1][0][2], value) + + # unset + # before 1.8.4, get_bond reported [0,0,0] after unset_bond + cmd.unset_bond('stick_radius', '*', '*') + v_list = cmd.get_bond('stick_radius', 'first *', '*') + self.assertEqual(v_list[0][1][0][2], None) + + @testing.requires_version('2.5') + def testUnset(self): + # unset with selection: see testSet + + # unset global settings since PyMOL 2.5: + for name, value in [ + ('light_count', 5), # int, non-zero-default + ('sphere_scale', 2.0), # float, non-zero default + ('ray_shadow', 'off'), # bool, non-zero-default + ('orthoscopic', 'on'), # bool, zero-default + ('cartoon_highlight_color', 'blue'), # color + ('fetch_path', '/some/path'), # string + ]: + old_value = cmd.get(name) + cmd.set(name, value) + assert old_value != cmd.get(name) + cmd.unset(name) + self.assertEqual(old_value, cmd.get(name)) + + def testUnsetBond(self): + # see testSetBond + pass + + @testing.requires_version('1.8.3') + def testUnsetDeep(self): + cmd.fragment('ala') + cmd.fragment('gly') + cmd.fragment('his') + + # global + sphere_scale_global = 0.8 + cmd.set('sphere_scale', sphere_scale_global) + cmd.set('stick_color', 'blue') + + # object-level + cmd.set('sphere_scale', .5, 'ala') + cmd.set('stick_radius', .4, 'gly') + + # atom-level + cmd.set('sphere_scale', .3, 'index 1-3') + cmd.set('sphere_color', 'yellow', 'index 2-4') + + # bond-level + cmd.set('stick_radius', .6, 'elem C') + cmd.set('stick_color', 'red', 'index 1-5') + + cmd.unset_deep() + names = cmd.get_object_list() + + for oname in names: + # object-level check + for sname in ['sphere_scale', 'sphere_color']: + self.assertEqual(cmd.get(sname), cmd.get(sname, oname)) + + # atom-level check (1) + # type float + sname = 'sphere_scale' + a_level_values = set() + cmd.iterate(oname, 'a_level_values.add(s.' + sname + ')', space=locals()) + self.assertEqual(len(a_level_values), 1) + self.assertAlmostEqual(sphere_scale_global, list(a_level_values)[0], delta=1e-4) + + # atom-level check (2) + # type color ('default' -> None) + sname = 'sphere_color' + a_level_values = set() + cmd.iterate(oname, 'a_level_values.add(s.' + sname + ')', space=locals()) + self.assertEqual(len(a_level_values), 1) + self.assertEqual(None, list(a_level_values)[0]) + + # bond-level check (None for unset settings) + for sname in ['stick_radius', 'stick_color']: + b_level_values = cmd.get_bond(sname, '*') + for o_set in b_level_values: + for b_set in o_set[1]: + self.assertEqual(None, b_set[2], msg=sname + ' ' + o_set[0] + ' ' + str(b_set)) diff --git a/testing/tests/api/shortcut.py b/testing/tests/api/shortcut.py new file mode 100644 index 000000000..c8d4103d2 --- /dev/null +++ b/testing/tests/api/shortcut.py @@ -0,0 +1,80 @@ +import pymol +from pymol import cmd, testing, stored + +foos = ['foo'] +ba_s = ['bar', 'baz'] +coms = ['com', 'com_bla', 'com_xxx'] +words = foos + ba_s + coms + +class TestShortcut(testing.PyMOLTestCase): + + def testShortcut(self): + # build shortcut + sc = cmd.Shortcut(words) + + # get all keywords + self.assertItemsEqual(words, sc.interpret('')) + + # full/prefix hits + self.assertEqual('foo', sc.interpret('f')) + self.assertEqual('foo', sc.interpret('fo')) + self.assertEqual('foo', sc.interpret('foo')) + + self.assertItemsEqual(ba_s, sc.interpret('b')) + self.assertItemsEqual(ba_s, sc.interpret('ba')) + self.assertEqual('bar', sc.interpret('bar')) + + self.assertItemsEqual(coms, sc.interpret('c')) + self.assertItemsEqual(coms, sc.interpret('co')) + self.assertEqual('com', sc.interpret('com')) + + # add one + sc.append('foo_new') + self.assertItemsEqual(['foo', 'foo_new'], sc.interpret('f')) + self.assertEqual('foo', sc.interpret('foo')) + self.assertEqual('foo_new', sc.interpret('foo_')) + + self.assertEqual(False, sc.has_key('')) + + + # abbreviations + self.assertEqual('foo_new', sc.interpret('f_')) + self.assertEqual('foo_new', sc.interpret('f_new')) + self.assertEqual('foo_new', sc.interpret('fo_')) + self.assertEqual('com_xxx', sc.interpret('c_x')) + self.assertEqual('com_xxx', sc.interpret('c_xxx')) + self.assertEqual('com_xxx', sc.interpret('co_x')) + + # missing key + self.assertEqual(None, sc.interpret('missing_key')) + + # auto error + self.assertEqual(None, sc.auto_err('')) + self.assertEqual(None, sc.auto_err('missing_key')) + self.assertItemsEqual(coms, sc.auto_err('co')) + self.assertEqual('com', sc.auto_err('com')) + + def testShortcutMode1(self): + # build shortcut + sc = cmd.Shortcut(words) + + # full/prefix hits + self.assertEqual('foo', sc.interpret('f', 1)) + self.assertItemsEqual(coms, sc.interpret('com', 1)) + + # add one + sc.append('foo_new') + self.assertItemsEqual(['foo', 'foo_new'], sc.interpret('foo', 1)) + + def testShortcutRebuild(self): + sc = cmd.Shortcut(words) + sc.rebuild(coms) + + self.assertEqual(None, sc.interpret('f')) + self.assertEqual(None, sc.interpret('foo')) + + self.assertItemsEqual(coms, sc.interpret('c')) + self.assertItemsEqual(coms, sc.interpret('com', 1)) + self.assertEqual('com', sc.interpret('com')) + self.assertEqual('com_xxx', sc.interpret('c_x')) + diff --git a/testing/tests/api/stereochemistry.py b/testing/tests/api/stereochemistry.py new file mode 100644 index 000000000..ad6e1b2e3 --- /dev/null +++ b/testing/tests/api/stereochemistry.py @@ -0,0 +1,32 @@ +import os +from pymol import movie, cmd, testing, stored + +@testing.requires('incentive') +@testing.requires_version('2.2') +class TestStereochemistry(testing.PyMOLTestCase): + + def test_assign_stereo_schrodinger(self): + if not os.getenv("SCHRODINGER"): + self.skipTest("SCHRODINGER not set") + + self.assertEqual(cmd.count_atoms("stereo R"), 0) + + cmd.load(self.datafile("1ehz-5.pdb"), "m1") + cmd.assign_stereo(method="schrodinger") + + self.assertEqual(cmd.count_atoms("stereo R"), 15) + self.assertEqual(cmd.count_atoms("stereo S"), 5) + + def test_assign_stereo_rdkit(self): + try: + import rdkit + except ImportError: + self.skipTest("rdkit not available") + + self.assertEqual(cmd.count_atoms("stereo R"), 0) + + cmd.load(self.datafile("1ehz-5.pdb"), "m1") + cmd.assign_stereo(method="rdkit") + + self.assertEqual(cmd.count_atoms("stereo R & not elem P"), 15) + self.assertEqual(cmd.count_atoms("stereo S"), 5) diff --git a/testing/tests/api/symop-ref/bond_symop.png b/testing/tests/api/symop-ref/bond_symop.png new file mode 100644 index 000000000..a0d76375a Binary files /dev/null and b/testing/tests/api/symop-ref/bond_symop.png differ diff --git a/testing/tests/api/symop-ref/pbc.png b/testing/tests/api/symop-ref/pbc.png new file mode 100644 index 000000000..d2f85f79c Binary files /dev/null and b/testing/tests/api/symop-ref/pbc.png differ diff --git a/testing/tests/api/symop.py b/testing/tests/api/symop.py new file mode 100644 index 000000000..6460d8c03 --- /dev/null +++ b/testing/tests/api/symop.py @@ -0,0 +1,61 @@ +''' +Bonds to symmetry mates +''' + +from pymol import cmd, testing + + +@testing.requires_version('2.5') +class TestBondSymOp(testing.PyMOLTestCase): + def test_commands(self): + sym = [5, 2, 3, 60, 90, 90, 'P M 1 1'] + cmd.set('orthoscopic') + cmd.set('stick_ball') + cmd.set('stick_ball_color', 'blue') + cmd.pseudoatom('m1', name='A1', pos=(0.5, 0, 0)) + cmd.pseudoatom('m1', name='A2', pos=(2, 2, 0.5)) + cmd.pseudoatom('m1', name='A3', pos=(2, 2, 2.0)) + cmd.set_symmetry('m1', *sym) + cmd.bond('name A1', 'name A1', symop="2_555") + cmd.bond('name A2', 'name A3') + cmd.valence(1, 'name A2', '*', symop="1_564") + cmd.color('red') + cmd.color('0x00cc00', 'name A2') + cmd.color('yellow', 'name A3') + cmd.show_as('sticks') + cmd.viewport(200, 200) + cmd.set_view((0., 1., 0., 0., 0., 1., 1., 0., 0., -0.223610640, + -0.169926167, -10.333316803, 1., 1., 1., 6., 13., 20.)) + self.ambientOnly() + self.assertImageEqual("symop-ref/bond_symop.png") + + m = cmd.get_model() + self.assertEqual(m.bond[0].symmetry_2, "2_555") + self.assertEqual(m.bond[1].symmetry_2, "1_564") + + # load model + cmd.delete('*') + cmd.load_model(m, 'm2', zoom=0) + cmd.set_symmetry('m2', *sym) + cmd.color('red') + cmd.color('0x00cc00', 'name A2') + cmd.color('yellow', 'name A3') + cmd.show_as('sticks') + self.assertImageEqual("symop-ref/bond_symop.png") + + # load session + for binary in (0, 1): + cmd.set_session(cmd.get_session(binary=binary)) + self.assertImageEqual("symop-ref/bond_symop.png") + + @testing.requires("incentive") + def test_load_mae(self): + cmd.load(self.datafile("pbc.mae")) + cmd.viewport(200, 150) + cmd.set_view( + (0.993128419, -0.107736677, -0.045689747, 0.110594988, 0.736444175, + 0.667396009, -0.038255211, -0.667863667, 0.743299425, + -0.000001433, -0.000000438, -8.649258614, 0.962046325, + 0.647872984, 0.307970583, 5.649246216, 11.649243355, -20.)) + self.ambientOnly() + self.assertImageEqual("symop-ref/pbc.png") diff --git a/testing/tests/api/test_editing.py b/testing/tests/api/test_editing.py new file mode 100644 index 000000000..7057860f0 --- /dev/null +++ b/testing/tests/api/test_editing.py @@ -0,0 +1,20 @@ +from pymol import cmd +from pymol import test_utils +import pytest + + +@test_utils.requires_version("3.0") +def test_look_at(): + ori_view = cmd.get_view() + cmd.pseudoatom("M1", pos=[10, 0, 0]) + cmd.look_at("M1") + new_view = cmd.get_view() + assert ori_view != new_view + + ref_new_view = (0.980580688, 0.000000000, -0.196116135, + 0.000000000, 1.000000000, 0.000000000, + 0.196116135, 0.000000000, 0.980580688, + -9.805807114, 0.000000000, -49.029033661, + 0.000000000, 0.000000000, 0.000000000, + 40.000000000, 100.000000000, -20.000000000) + assert ref_new_view == pytest.approx(new_view) diff --git a/testing/tests/api/test_viewing.py b/testing/tests/api/test_viewing.py new file mode 100644 index 000000000..c147caeed --- /dev/null +++ b/testing/tests/api/test_viewing.py @@ -0,0 +1,23 @@ +from pymol import cmd +from pymol import test_utils + + +@test_utils.requires_version("3.0") +def test_clip_set_near_far(): + near_value = 10 + far_value = 20 + cmd.clip('near_set', near_value) + cmd.clip('far_set', far_value) + (near, far) = cmd.get_clip() + assert near == near_value + assert far == far_value + +@test_utils.requires_version("3.0") +def test_clip_set_near_far_overlap(): + near_value = 10 + far_value = 8 + cmd.clip('near_set', near_value) + cmd.clip('far_set', far_value) + (near, far) = cmd.get_clip() + # indeterminate? but adjusts itself for a distance of 1 + assert far - near == 1 diff --git a/testing/tests/api/util.py b/testing/tests/api/util.py new file mode 100644 index 000000000..0faa584bc --- /dev/null +++ b/testing/tests/api/util.py @@ -0,0 +1,241 @@ +from __future__ import print_function +from __future__ import absolute_import +from __future__ import division + +import pymol +from pymol import cmd, testing, stored + +# spectrum produces colors which are wrong in the second digit +get_color_tuple = lambda c, n=1: tuple([round(x, n) for x in cmd.get_color_tuple(c)]) + +class TestUtil(testing.PyMOLTestCase): + + _color_by_area_cache = {} + + @testing.foreach('molecular', 'solvent') + @testing.requires_version('1.9.0') + def test_color_by_area(self, mode): + cmd.fragment('tyr') + cmd.color('white') + pymol.util.color_by_area('*', mode, palette='blue_white_red') + stored.colors = set() + cmd.iterate('*', 'stored.colors.add(color)') + colors = [get_color_tuple(c) for c in sorted(stored.colors)] + self.assertTrue((1., 0., 0.) in colors) + self.assertTrue((0., 0., 1.) in colors) + + # compare with other mode + self._color_by_area_cache[mode] = colors + colors_mode_other = self._color_by_area_cache.get( + 'molecular' if mode == 'solvent' else 'solvent') + self.assertNotEqual(colors, colors_mode_other) + + @testing.requires_version('1.7.2') + def test_find_surface_residues(self): + pymol.util.find_surface_residues + self.skipTest("TODO") + + def test_find_surface_atoms(self): + pymol.util.find_surface_atoms + self.skipTest("TODO") + + @testing.requires_version('1.7.2') + def test_get_area(self): + pymol.util.get_area + self.skipTest("TODO") + + def test_get_sasa(self): + pymol.util.get_sasa + self.skipTest("TODO") + + def test_mass_align(self): + pymol.util.mass_align + self.skipTest("TODO") + + def test_sum_formal_charges(self): + pymol.util.sum_formal_charges + self.skipTest("TODO") + + def test_sum_partial_charges(self): + pymol.util.sum_partial_charges + self.skipTest("TODO") + + def test_compute_mass(self): + pymol.util.compute_mass + self.skipTest("TODO") + + def test_protein_assign_charges_and_radii(self): + pymol.util.protein_assign_charges_and_radii + self.skipTest("TODO") + + def test_protein_vacuum_esp(self): + pymol.util.protein_vacuum_esp + self.skipTest("TODO") + + def test_color_carbon(self): + pymol.util.color_carbon + self.skipTest("TODO") + + def test_cbss(self): + cmd.load(self.datafile('1oky-frag.pdb')) + c = [2, 13, 22] # blue orange forest + pymol.util.cbss('*', *c) + stored.colors = set() + cmd.iterate('*', 'stored.colors.add((ss or "L", color))') + self.assertEqual(stored.colors, set(zip('HSL', c))) + + def _test_cba(self, fun, expected_color): + cmd.fragment('gly') + cmd.color('white') + fun('*') + stored.colors = set() + cmd.iterate('elem C', 'stored.colors.add(color)') + colors = [get_color_tuple(c, 3) for c in stored.colors] + self.assertEqual(colors, [expected_color]) + + def test_cbag(self): + self._test_cba(pymol.util.cbag, (0.2, 1.0, 0.2)) + + def test_cbac(self): + self._test_cba(pymol.util.cbac, (0.0, 1.0, 1.0)) + + def test_cbam(self): + self._test_cba(pymol.util.cbam, (1.0, 0.2, 0.8)) + + def test_cbay(self): + self._test_cba(pymol.util.cbay, (1.0, 1.0, 0.0)) + + def test_cbas(self): + self._test_cba(pymol.util.cbas, (1.0, 0.6, 0.6)) + + def test_cbaw(self): + self._test_cba(pymol.util.cbaw, (0.9, 0.9, 0.9)) + + def test_cbab(self): + self._test_cba(pymol.util.cbab, (0.5, 0.5, 1.0)) + + def test_cbao(self): + self._test_cba(pymol.util.cbao, (1.0, 0.7, 0.2)) + + def test_cbap(self): + self._test_cba(pymol.util.cbap, (0.75, 0.0, 0.75)) + + def test_cbak(self): + self._test_cba(pymol.util.cbak, (1.0, 0.65, 0.85)) + + def test_cnc(self): + pymol.util.cnc + self.skipTest("TODO") + + def test_cba(self): + pymol.util.cba + self.skipTest("TODO") + + def test_cbh(self): + pymol.util.cbh + self.skipTest("TODO") + + def test_enable_all_shaders(self): + pymol.util.enable_all_shaders() + # result depends on whether shaders are available or not + + def test_modernize_rendering(self): + pymol.util.modernize_rendering(1) # unused mode argument + + def test_performance(self): + pymol.util.performance(0) + self.assertEqual(1, cmd.get_setting_int('surface_quality')) + self.assertEqual(1, cmd.get_setting_int('depth_cue')) + pymol.util.performance(33) + self.assertEqual(0, cmd.get_setting_int('surface_quality')) + self.assertEqual(1, cmd.get_setting_int('depth_cue')) + pymol.util.performance(66) + self.assertEqual(0, cmd.get_setting_int('surface_quality')) + self.assertEqual(0, cmd.get_setting_int('depth_cue')) + pymol.util.performance(100) + self.assertEqual(-1, cmd.get_setting_int('surface_quality')) + self.assertEqual(0, cmd.get_setting_int('depth_cue')) + + def test_label_chains(self, mode='chain'): + cmd.load(self.datafile('4m4b-minimal-w-assembly.cif')) + if mode == 'chain': + pymol.util.label_chains() + else: + pymol.util.label_segments() + stored.labels = set() + cmd.iterate('*', 'stored.labels.add(label)') + self.assertEqual(stored.labels, set(['', mode + ' A', mode + ' B'])) + + @testing.requires_version('1.7.2') + def test_label_segments(self): + self.test_label_chains('segi') + + def test_cbc(self): + pymol.util.cbc + self.skipTest("TODO") + + def test_color_objs(self): + pymol.util.color_objs + self.skipTest("TODO") + + def test_chainbow(self): + pymol.util.chainbow + self.skipTest("TODO") + + def test_ray_shadows(self): + pymol.util.ray_shadows + self.skipTest("TODO") + + def test_ff_copy(self): + pymol.util.ff_copy + self.skipTest("TODO") + + def test_b2vdw(self): + pymol.util.b2vdw + self.skipTest("TODO") + + def test_phipsi(self): + pymol.util.phipsi + self.skipTest("TODO") + + def test_rainbow(self): + pymol.util.rainbow + self.skipTest("TODO") + + def test_ss(self): + pymol.util.ss + self.skipTest("TODO") + + def test_colors(self): + cmd.fragment('gly') + pymol.util.colors("jmol") + stored.colors = set() + cmd.iterate('elem C', 'stored.colors.add(color)') + colors = [get_color_tuple(c, 3) for c in stored.colors] + self.assertEqual(colors, [(0.567, 0.567, 0.567)]) + + @testing.requires_version('1.7.6') + def test_interchain_distances(self): + pymol.util.interchain_distances + self.skipTest("TODO") + + @testing.requires_version('1.8.0') + def test_get_sasa_relative(self): + cmd.load(self.datafile('1oky-frag.pdb')) + r = cmd.get_sasa_relative() + self.assertAlmostEqual(r['1oky-frag', '', 'A', '86'], 0.708, delta=1e-3) + r = cmd.get_sasa_relative("resi 86") + self.assertAlmostEqual(r['1oky-frag', '', 'A', '86'], 0.708, delta=1e-3) + + @testing.requires_version('2.6') + def test_get_sasa_relative_subsele(self): + cmd.load(self.datafile('1oky-frag.pdb')) + r = cmd.get_sasa_relative(subsele="sidechain") + self.assertAlmostEqual(r['1oky-frag', '', 'A', '86'], 0.812, delta=1e-3) + r = cmd.get_sasa_relative("resi 86", subsele="sidechain") + self.assertAlmostEqual(r['1oky-frag', '', 'A', '86'], 0.812, delta=1e-3) + + @testing.requires_version('1.8.6') + def test_ligand_zoom(self): + pymol.util.ligand_zoom + self.skipTest("TODO") diff --git a/testing/tests/api/viewing-ref/cartoon.png b/testing/tests/api/viewing-ref/cartoon.png new file mode 100644 index 000000000..1be040965 Binary files /dev/null and b/testing/tests/api/viewing-ref/cartoon.png differ diff --git a/testing/tests/api/viewing-ref/ref.pse b/testing/tests/api/viewing-ref/ref.pse new file mode 100644 index 000000000..0c610bc21 Binary files /dev/null and b/testing/tests/api/viewing-ref/ref.pse differ diff --git a/testing/tests/api/viewing.py b/testing/tests/api/viewing.py new file mode 100644 index 000000000..d5083c338 --- /dev/null +++ b/testing/tests/api/viewing.py @@ -0,0 +1,568 @@ +import sys +import random +from pymol import cmd, testing, stored + +expr_list = [ + 'segi', 'chain', 'resn', 'resi', 'name', 'alt', 'elem', 'text_type', + 'formal_charge', 'numeric_type', 'ID', + 'q', 'b', 'partial_charge', 'vdw', +] + +class TestViewing(testing.PyMOLTestCase): + + def _assertIterate(self, expr, selection): + stored.v = [] + cmd.iterate(selection, 'stored.v.append(%s)' % expr) + self.assertEqual(len(stored.v), cmd.count_atoms(selection)) + return stored.v + + def assertEqualIterate(self, a, b, selection='*', msg=None): + for va, vb in self._assertIterate('(%s,%s)' % (a, b), selection): + for t in (float, int): + if isinstance(va, t) or isinstance(vb, t): + va, vb = t(va), t(vb) + self.assertEqual(va, vb, '%s=%s != %s=%s' % (a, repr(va), b, repr(vb))) + + def assertTrueIterate(self, expr, selection='*', msg=None): + for v in self._assertIterate(expr, selection): + self.assertTrue(v, expr) + + def assertViewIs(self, view): + view = [round(v, 2) for v in view] + ref = [round(v, 2) for v in cmd.get_view()] + self.assertEqual(view, ref, 'view differs') + + def _load_default_scene(self): + cmd.load('viewing-ref/ref.pse') + cmd.set_view(( + 1.0, 0.0, 0.0, + 0.0, 1.0, 0.0, + 0.0, 0.0, 1.0, + 0.0, 0.0, -43.0, + 2.6, -1.9, 0.0, + 36.4, 49.6, -20.0)) + + def _testZoomGeneric(self, func, views): + self._load_default_scene() + cmd.frame(2) + + for (state, view) in views.items(): + func(state=state) + self.assertViewIs(view) + + func(state=-1) + self.assertViewIs(views[2]) + + def testZoom(self): + views = { + 0: (1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, -30.417539596557617, + 1.666666865348816, -1.6666665077209473, 0.0, 23.981420516967773, + 36.853660583496094, -20.0), + 1: (1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, -14.178204536437988, + 0.0, 0.0, 0.0, 11.178204536437988, 17.178203582763672, -20.0), + 2: (1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, -14.178204536437988, + 4.999999046325684, 0.0, 0.0, 11.178204536437988, 17.178203582763672, -20.0), + } + self._testZoomGeneric(cmd.zoom, views) + + cmd.zoom('all', 2.0, 3, 1) + self.assertViewIs((1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0, + 0.0, 0.0, -25.093609, 0.0, -5.0, 0.0, 19.783993, 30.403225, -20.0)) + + def testCenter(self): + views = { + 0: (1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0, + 0.0, 0.0, -43.0, 1.666666865348816, -1.6666665077209473, 0.0, + 36.400001525878906, 49.599998474121094, -20.0), + 1: (1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0, + 0.0, 0.0, -43.0, 0.0, 0.0, 0.0, + 36.400001525878906, 49.599998474121094, -20.0), + 2: (1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0, + 0.0, 0.0, -43.0, 4.999999046325684, 0.0, 0.0, + 36.400001525878906, 49.599998474121094, -20.0), + } + self._testZoomGeneric(cmd.center, views) + + def testOrient(self): + views = { + 0: (0.6800623536109924, -0.7324044704437256, 0.03314966708421707, 0.7331299781799316, + 0.6789760589599609, -0.03888334706425667, 0.005970506463199854, 0.05074610933661461, + 0.9986937046051025, 0.0, 0.0, -30.417539596557617, 1.666666865348816, + -1.6666665077209473, 0.0, 23.981420516967773, 36.853660583496094, -20.0), + 1: (-0.4805402159690857, -0.8505961298942566, 0.21346519887447357, 0.7515078186988831, + -0.5248664617538452, -0.39968883991241455, 0.4520145058631897, -0.031645797193050385, + 0.8914490342140198, 0.0, -0.0, -14.178204536437988, 0.0, 0.0, 0.0, 11.178204536437988, + 17.178203582763672, -20.0), + 2: (-0.4805402159690857, -0.8505960702896118, 0.21346530318260193, 0.7515078186988831, + -0.52486652135849, -0.3996887803077698, 0.4520145058631897, -0.03164568170905113, + 0.8914490938186646, 0.0, -0.0, -14.178204536437988, 4.999999046325684, 0.0, 0.0, + 11.178204536437988, 17.178203582763672, -20.0), + } + self._testZoomGeneric(cmd.orient, views) + + def testClip(self): + for a in "xyz": + cmd.turn(a, random.random() * 10 - 5) + cmd.move(a, random.random() * 10 - 5) + v = cmd.get_view() + cmd.clip("near", -5) + self.assertAlmostEqual(v[15] + 5, cmd.get_view()[15], delta=1e-3) + cmd.clip("far", 10) + self.assertAlmostEqual(v[16] - 10, cmd.get_view()[16], delta=1e-3) + cmd.clip("move", -15) + a = cmd.get_view() + self.assertAlmostEqual(v[15], a[15] - 20, delta=1e-3) + self.assertAlmostEqual(v[16], a[16] - 5, delta=1e-3) + cmd.clip("slab", 20) + v = cmd.get_view() + self.assertAlmostEqual(v[16] - v[15], 20.0, delta=1e-3) + cmd.pseudoatom() + cmd.clip("atoms", 5, "all") + v = cmd.get_view() + self.assertAlmostEqual(v[16] - v[15], 10.0, delta=1e-3) + + def testOrigin(self): + from chempy import cpv + cmd.pseudoatom('m1') + cmd.pseudoatom('m2') + cmd.pseudoatom('m3', pos=[1,0,0]) + # by selection + cmd.origin('m3') + cmd.rotate('y', 90, 'm1') + # by position + cmd.origin(position=[-1,0,0]) + cmd.rotate('y', 90, 'm2') + coords = [] + cmd.iterate_state(1, 'm1 m2', 'coords.append([x,y,z])', space=locals()) + d = cpv.distance(*coords) + self.assertAlmostEqual(d, 2 * 2**0.5) + + def testMove(self): + for a in "xyz": + cmd.turn(a, random.random() * 10 - 5) + cmd.move(a, random.random() * 10 - 5) + v = list(cmd.get_view()) + d = (2,4,6) + cmd.move("x", d[0]) + cmd.move("y", d[1]) + cmd.move("z", d[2]) + m = cmd.get_view() + v[9] += d[0] + v[10] += d[1] + v[11] += d[2] + v[15] -= d[2] + v[16] -= d[2] + self.assertArrayEqual(v, m, delta=1e-3) + + def testEnable(self): + cmd.create('m1', 'none') + cmd.create('m2', 'none') + cmd.disable() + self.assertEqual(cmd.get_names('public_objects', 1), []) + cmd.enable('m1') + self.assertEqual(cmd.get_names('public_objects', 1), ['m1']) + cmd.enable() + self.assertEqual(cmd.get_names('public_objects', 1), ['m1', 'm2']) + + def testDisable(self): + # see testEnable + pass + + def testToggle(self): + if testing.PYMOL_VERSION[1] > 1.84: + cmd.set('auto_show_classified', 0) + + cmd.fragment('gly') + cmd.show('sticks') + cmd.show('spheres') + cmd.toggle() + self.assertEqual(cmd.count_atoms('rep lines'), 0) + self.assertEqual(cmd.count_atoms('rep sticks'), 7) + self.assertEqual(cmd.count_atoms('rep spheres'), 7) + cmd.toggle() + cmd.toggle('sticks', '(all)') + self.assertEqual(cmd.count_atoms('rep lines'), 7) + self.assertEqual(cmd.count_atoms('rep sticks'), 0) + self.assertEqual(cmd.count_atoms('rep spheres'), 7) + cmd.toggle('sticks', '(all)') + cmd.toggle('spheres', '(all)') + self.assertEqual(cmd.count_atoms('rep lines'), 7) + self.assertEqual(cmd.count_atoms('rep sticks'), 7) + self.assertEqual(cmd.count_atoms('rep spheres'), 0) + + def testShow(self): + if testing.PYMOL_VERSION[1] > 1.84: + cmd.set('auto_show_classified', 0) + + cmd.fragment('ala') + self.assertEqual(cmd.count_atoms('rep sticks'), 0) + cmd.show('sticks') + self.assertEqual(cmd.count_atoms('rep sticks'), 10) + cmd.hide('lines', 'not elem C') + self.assertEqual(cmd.count_atoms('rep lines'), 3) + + def testHide(self): + # see testShow + pass + + def testView(self): + cmd.turn('x', 30) + a = cmd.get_view() + cmd.view('A', 'store') + cmd.turn('y', 30) + self.assertNotEqual(a, cmd.get_view()) + cmd.view('A', 'recall', animate=0) + self.assertEqual(a, cmd.get_view()) + + def testScene(self): + cmd.fragment('ala', 'm1') + cmd.fragment('gly', 'm2') + cmd.create('m2', 'm2', 1, 2) + cmd.create('m2', 'm2', 1, 3) + cmd.create('m2', 'm2', 1, 4) + + # store + cmd.show_as('sticks', 'm1') + cmd.show_as('spheres', 'm2') + cmd.color('blue', 'm1') + cmd.color('yellow', 'm2') + view_001 = cmd.get_view() + cmd.scene('new', 'store', 'hello world') + + # store + cmd.frame(3) + cmd.show_as('lines') + cmd.color('red') + cmd.turn('x', 45) + view_002 = cmd.get_view() + cmd.scene('new', 'store') + + # we actually don't know the auto naming counter + # self.assertEqual(cmd.get_scene_list(), ['001', '002']) + names = cmd.get_scene_list() + + # recall + cmd.scene(names[0], 'recall', animate=0) + self.assertArrayEqual(view_001, cmd.get_view(), delta=1e-3) + self.assertEqual(cmd.count_atoms('m1'), cmd.count_atoms('color blue')) + self.assertEqual(cmd.count_atoms('m1'), cmd.count_atoms('rep sticks')) + self.assertEqual(cmd.count_atoms('m2'), cmd.count_atoms('color yellow')) + self.assertEqual(cmd.count_atoms('m2'), cmd.count_atoms('rep spheres')) + self.assertNotEqual(cmd.get_wizard(), None) + self.assertEqual(cmd.get_state(), 1) + + # recall + cmd.scene(names[1], 'recall', animate=0) + self.assertArrayEqual(view_002, cmd.get_view(), delta=1e-3) + self.assertEqual(0, cmd.count_atoms('color blue')) + self.assertEqual(0, cmd.count_atoms('rep sticks')) + self.assertEqual(cmd.count_atoms(), cmd.count_atoms('color red')) + self.assertEqual(cmd.count_atoms(), cmd.count_atoms('rep lines')) + self.assertEqual(cmd.get_wizard(), None) + self.assertEqual(cmd.get_state(), 3) + + # with movie (not playing) it must not recall the state + cmd.mset('1-4') + cmd.frame(1) + cmd.scene(names[1], 'recall', animate=0) + self.assertEqual(cmd.get_state(), 1) + + # rename and delete + cmd.scene('F2', 'store') + cmd.scene(names[0], 'rename', new_key='F1') + cmd.scene(names[1], 'delete') + self.assertEqual(cmd.get_scene_list(), ['F1', 'F2']) + + def testSceneInsertBeforeAfter(self): + # insert_before and insert_after + cmd.scene('F1', 'store') + cmd.scene('F2', 'store') + cmd.scene('F1') + cmd.scene('new', 'insert_after') + cmd.scene('new', 'insert_before') + names = cmd.get_scene_list() + self.assertEqual(names[0], 'F1') + self.assertEqual(names[3], 'F2') + # we don't know the auto naming counter, but we know this: + self.assertTrue(names[1] > names[2]) + + def testSceneOrder(self): + cmd.scene('Z0', 'store') + cmd.scene('F1', 'store') + cmd.scene('F10', 'store') + cmd.scene('F2', 'store') + cmd.scene_order('*', True) + self.assertEqual(cmd.get_scene_list(), ['F1', 'F2', 'F10', 'Z0']) + cmd.scene_order('F10 F1') + self.assertEqual(cmd.get_scene_list(), ['F2', 'F10', 'F1', 'Z0']) + cmd.scene_order('F10 F1', location='top') + self.assertEqual(cmd.get_scene_list(), ['F10', 'F1', 'F2', 'Z0']) + cmd.scene_order('F10 F1', location='bottom') + self.assertEqual(cmd.get_scene_list(), ['F2', 'Z0', 'F10', 'F1']) + + @testing.requires_version('2.5') + def testSceneOrderWithSpaces(self): + cmd.scene('Z0 1 2', 'store') + cmd.scene('F1 ABC', 'store') + cmd.scene('F10 XX', 'store') + cmd.scene_order('*', True) + self.assertEqual(cmd.get_scene_list(), ['F1 ABC', 'F10 XX', 'Z0 1 2']) + cmd.scene_order(['F10 XX', 'F1 ABC']) + self.assertEqual(cmd.get_scene_list(), ['F10 XX', 'F1 ABC', 'Z0 1 2']) + + @testing.requires_version('2.6') + def testSceneMessage(self): + message = 'check' + name = 'TestM' + cmd.scene(name, 'store') + cmd.set_scene_message(name, message) + self.assertEqual(cmd.get_scene_message(name), message) + + @testing.requires('gui') + def testStereo(self): + for (k,v) in cmd.stereo_dict.items(): + if v < 1: + continue + cmd.stereo(k) + self.assertTrue(cmd.get_setting_int('stereo')) + self.assertEqual(cmd.get_setting_int('stereo_mode'), v) + cmd.stereo('off') + self.assertFalse(cmd.get_setting_int('stereo')) + cmd.stereo('on') + self.assertTrue(cmd.get_setting_int('stereo')) + shift = cmd.get_setting_float('stereo_shift') + cmd.stereo('swap') + self.assertAlmostEqual(cmd.get_setting_float('stereo_shift'), -shift) + + def testTurn(self): + cmd.turn('z', 90) + v = cmd.get_view() + self.assertArrayEqual(v[:9], [0.,1.,0.,-1.,0.,0.,0.,0.,1.], delta=1e-3) + + def testRock(self): + cmd.rock(1) + self.assertTrue(cmd.get_setting_int('rock')) + cmd.rock(0) + self.assertFalse(cmd.get_setting_int('rock')) + cmd.rock(-1) + self.assertTrue(cmd.get_setting_int('rock')) + cmd.rock(-1) + self.assertFalse(cmd.get_setting_int('rock')) + + @testing.foreach(cmd.label, cmd.label2) + def testLabel(self, func): + cmd.pseudoatom('m1') + for expr in expr_list + ['resn + " " + resi']: + func('*', expr) + self.assertEqualIterate('label', expr) + func() + self.assertTrueIterate('label == ""') + + @testing.requires_version('1.8.7') + def testLabelUnicode(self): + if sys.version_info[0] < 3: + uchr = unichr + else: + uchr = chr + + stored.L_unicode = u''.join(uchr(i) for i in range(32, 0x1FF)) + stored.L_utf8 = stored.L_unicode.encode('utf-8') + + self.assertTrue(not isinstance(stored.L_unicode, bytes)) + self.assertTrue(isinstance(stored.L_utf8, bytes)) + + cmd.pseudoatom('pseudo_unicode', label=stored.L_unicode) + cmd.pseudoatom('pseudo_utf8', label=stored.L_utf8) + cmd.pseudoatom('label_unicode') + cmd.pseudoatom('label_utf8') + cmd.label('label_unicode', 'stored.L_unicode') + cmd.label('label_utf8', 'stored.L_utf8') + + stored.check_unicode = [] + cmd.iterate('all', 'stored.check_unicode.append(label == stored.L_unicode)') + self.assertTrue(all(stored.check_unicode)) + + def testWindow(self): + cmd.window + self.skipTest('TODO') + + def testViewport(self): + v = (100,50) + cmd.viewport(*v) + self.assertEqual(cmd.get_viewport(), v) + + def testCartoon(self): + cmd.load(self.datafile("1t46-frag.pdb")) + cmd.cartoon("skip") + cmd.cartoon("rect", "resi 590-593") + cmd.cartoon("oval", "resi 595-598") + cmd.cartoon("tube", "resi 600-602") + cmd.cartoon("putty", "resi 606-620") + cmd.cartoon("dumbbell", "resi 623-625") + cmd.set("cartoon_highlight_color", "red") + cmd.color("yellow") + cmd.show_as("cartoon") + cmd.viewport(200, 100) + cmd.set_view( + (-0.102381177, 0.9807688, -0.16615206, -0.781365454, 0.024080699, + 0.623609841, 0.615618646, 0.193670169, 0.763873398, -0.000125334, + -0.000184208, -65.135032654, 24.068731308, 26.194671631, + 53.642494202, 40.266975403, 89.999656677, -20.)) + self.ambientOnly() + self.assertImageEqual("viewing-ref/cartoon.png", delta=1) + + def testCapture(self): + cmd.capture + self.skipTest('TODO') + + def testDraw(self): + cmd.draw + self.skipTest('TODO') + + def testRay(self): + # tested in many other tests + pass + + def testRefresh(self): + cmd.refresh + self.skipTest('TODO') + + def testReset(self): + # view + v = cmd.get_view() + cmd.turn('x', 10) + cmd.move('y', 10) + self.assertNotEqual(v, cmd.get_view()) + cmd.reset() + self.assertEqual(v, cmd.get_view()) + # object + cmd.pseudoatom("m1") + x = cmd.get_object_matrix("m1") + cmd.translate([1,2,3], object="m1") + self.assertNotEqual(x, cmd.get_object_matrix("m1")) + cmd.reset("m1") + self.assertEqual(x, cmd.get_object_matrix("m1")) + + def testDirty(self): + cmd.dirty + self.skipTest('TODO') + + def testRebuild(self): + self.ambientOnly() + cmd.viewport(100, 100) + cmd.pseudoatom("m1", pos=(0, 0, 0), vdw=1) + cmd.pseudoatom("m2", pos=(0, 0, -4), vdw=1) + cmd.zoom() + cmd.show('spheres') + cmd.color("blue", "m1") + cmd.color("red", "m2") + self.assertImageHasNotColor('red') + cmd.alter("m2", "vdw=2") + self.assertImageHasNotColor('red') + cmd.rebuild() + self.assertImageHasColor('red') + + @testing.foreach("spheres", "nb_spheres", "sticks", "lines", "nonbonded", + "surface") + def testRecolor(self, rep): + self.ambientOnly() + cmd.viewport(100, 100) + cmd.fragment("gly") + if rep in ('nb_spheres', 'nonbonded'): + cmd.unbond("*", "*") + if rep in ('lines', 'nonbonded'): + cmd.set("line_width", 5) + cmd.zoom() + cmd.color("blue") + cmd.show_as(rep) + self.assertImageHasColor('blue') + cmd.alter("all", "color = 0x40FF0000") + self.assertImageHasColor('blue') + cmd.recolor() + self.assertImageHasColor('red') + + def testColor(self): + cmd.fragment('ala') + cmd.color(3) + colors = set() + cmd.iterate('all', 'colors.add(color)', space=locals()) + self.assertItemsEqual(colors, [3]) + + @testing.requires_version('2.4') + def test_color_deep(self): + cmd.viewport(100, 70) + self.ambientOnly() + + cmd.fragment('trp', 'm1') + cmd.orient('m1') + cmd.show_as('sticks') + cmd.show('spheres', 'name C') + cmd.set('stick_color', 'blue', 'm1') + cmd.set('stick_color', 'red', 'name CH2+CZ3+CE3+CD2') + cmd.set('sphere_color', 'yellow', 'name C') + + cmd.color('green') + + img = self.get_imagearray() + self.assertImageHasColor('blue', img) + self.assertImageHasColor('red', img) + self.assertImageHasColor('yellow', img) + self.assertImageHasNotColor('green', img) + + cmd.color_deep('green') + + img = self.get_imagearray() + self.assertImageHasNotColor('blue', img) + self.assertImageHasNotColor('red', img) + self.assertImageHasNotColor('yellow', img) + self.assertImageHasColor('green', img) + + def _testSpectrum_setup(self): + cmd.pseudoatom('m1', pos=(-2,0,0)) + cmd.pseudoatom('m2', pos=(0,0,0)) + cmd.pseudoatom('m3', pos=(2,0,0)) + cmd.show_as('spheres') + self.ambientOnly() + cmd.viewport(40,20) + cmd.zoom() + + def testSpectrum(self): + self._testSpectrum_setup() + cmd.spectrum() + img = self.get_imagearray() + self.assertImageHasColor('blue', img, delta=1) + self.assertImageHasColor('red', img) + + def testSpectrumany(self): + self._testSpectrum_setup() + cmd.spectrum('count', 'red blue') + img = self.get_imagearray() + self.assertImageHasColor('red', img) + self.assertImageHasColor('blue', img) + self.assertImageHasColor('0x7f007f', img, delta=30) + + def testSetColor(self): + self._testSpectrum_setup() + cmd.color('red') + self.assertImageHasColor('red') + + # redefine existing name, [0-1] float range + cmd.set_color('red', [0., 0., 1.]) + cmd.recolor() + self.assertImageHasColor('blue') + + # add new name, [0-1] float range + cmd.set_color('thomas', [0., 1., 0.]) + cmd.color('thomas') + self.assertImageHasColor('green') + + # redefine existing (custom) name, [0-255] int range + cmd.set_color('thomas', [0x00, 0x80, 0x80]) + cmd.recolor() + self.assertImageHasColor('0x008080') + + # add new very long name, [0-255] int range + longname = 'some' + 'very' * 10 + 'longcolorname' + cmd.set_color(longname, [0xFF, 0xFF, 0x00]) + cmd.color(longname) + self.assertImageHasColor('yellow') diff --git a/testing/tests/cgos/cgo_lighting.py b/testing/tests/cgos/cgo_lighting.py new file mode 100644 index 000000000..5d367e1d6 --- /dev/null +++ b/testing/tests/cgos/cgo_lighting.py @@ -0,0 +1,74 @@ +from pymol.cgo import * +import pymol +from pymol import cmd, testing, stored +import unittest + +class TestCGOLighting(testing.PyMOLTestCase): + + @testing.foreach((0),(1)) + @testing.requires('gui') + @testing.requires_version('1.7.3') + # if normals are set, then object's cgo_lighting should be set + def test_cgo_lighting_setting(self, has_normal): + objname = 'simpletri' + obj = [] + if has_normal: + obj.extend([NORMAL, 0., 0., 1.]) + obj.extend([ + BEGIN, TRIANGLES, + COLOR, 1.0, 0., 0., + VERTEX, 0.0, 0.0, 0.0, + VERTEX, 1.0, 0.0, 0.0, + VERTEX, 0.0, 1.0, 0.0, + END + ]) + cmd.load_cgo(obj,objname,1) + cgo_lighting = cmd.get('cgo_lighting', objname) + self.assertEqual(int(cgo_lighting), int(has_normal)) + + @testing.foreach.product((0,1), (0,1), (0,1), (0,1), (0,1), (0,1)) + @testing.requires('gui') + @testing.requires_version('1.7.3') + def testBackfaceLighting(self, use_shader, has_normal, two_sided_lighting, backface_cull, cgo_lighting, back): + viewport = (50, 50) + cmd.viewport(*viewport) + + objname = 'simpletri' + obj = [] + if has_normal: # specifies a normal + obj.extend([NORMAL, 0., 0., 1.]) + obj.extend([ + BEGIN, TRIANGLES, + COLOR, 1.0, 0., 0., + VERTEX, 0.0, 0.0, 0.0, + VERTEX, 1.0, 0.0, 0.0, + VERTEX, 0.0, 1.0, 0.0, + END + ]) + cmd.load_cgo(obj,objname,1) + + cmd.set('use_shader', use_shader) + cmd.set('two_sided_lighting', two_sided_lighting) + cmd.set('backface_cull', backface_cull) + cmd.set('cgo_lighting', cgo_lighting, objname) + + cmd.set('depth_cue', 0) + cmd.set('antialias', 0) + cmd.set('light_count', 1) + + if back: + cmd.turn("y", 180) + + # to see the images + # cmd.png("%d__%d_%d_%d_%d_%d_%d_test.png" % (back and backface_cull, use_shader, has_normal, two_sided_lighting, backface_cull, cgo_lighting, back)) + img = self.get_imagearray(width=viewport[0], height=viewport[1]) + if not two_sided_lighting and not backface_cull and cgo_lighting and back: + # this is where a shaded back side is rendered + redmask = (img[:,:,0] > 0) + self.assertTrue((img[:,:,0][redmask] < 255).any() and + (img[:,:,1:3][redmask] == 0).all()) + elif back and backface_cull: + self.assertImageHasNotColor('red', img=img) + else: + self.assertImageHasColor('red', img=img) + diff --git a/testing/tests/cgos/cylinterpol.py b/testing/tests/cgos/cylinterpol.py new file mode 100644 index 000000000..106d868e1 --- /dev/null +++ b/testing/tests/cgos/cylinterpol.py @@ -0,0 +1,31 @@ +''' +Test ramp color interpolation along a cylinder +''' + +from pymol import cmd, testing, stored + +class TestCylInterpol(testing.PyMOLTestCase): + + @testing.requires_version('1.8.0.2') + def test(self): + cmd.viewport(200, 100) + + cmd.fragment('ethylene', 'm1') + cmd.remove('hydro') + cmd.pseudoatom('p1', 'index 1') + cmd.disable('p1') + cmd.ramp_new('r1', 'p1', [0.1, 1.2], ['red', 'blue']) + cmd.disable('r1') + cmd.color('r1') + cmd.show_as('sticks', 'm1') + + cmd.orient('m1') + cmd.move('z', 11) + + self.ambientOnly() + + img = self.get_imagearray() + + self.assertImageHasColor('red', img) + self.assertImageHasColor('blue', img) + self.assertImageHasColor([.5, .0, .5], img, delta=1) diff --git a/testing/tests/cgos/misc.py b/testing/tests/cgos/misc.py new file mode 100644 index 000000000..7b1636fc7 --- /dev/null +++ b/testing/tests/cgos/misc.py @@ -0,0 +1,28 @@ +from pymol import cmd, testing, cgo +import unittest + +class Test(testing.PyMOLTestCase): + + def test_pse(self): + self.ambientOnly() + + viewport = (50, 50) + cmd.viewport(*viewport) + + objname = 'simpletri' + obj = [] + obj.extend([ + cgo.BEGIN, cgo.TRIANGLES, + cgo.COLOR, 1.0, 0., 0., + cgo.VERTEX, 0.0, 0.0, 1.0, + cgo.VERTEX, 1.0, 0.0, 0.0, + cgo.VERTEX, 0.0, 1.0, 0.0, + cgo.END + ]) + cmd.load_cgo(obj, objname, 1) + + s = cmd.get_session() + cmd.set_session(s) + + self.assertEqual([objname], cmd.get_names()) + self.assertImageHasColor('red') diff --git a/testing/tests/cgos/ref/sphere_mode_10.png b/testing/tests/cgos/ref/sphere_mode_10.png new file mode 100644 index 000000000..b29c6c49b Binary files /dev/null and b/testing/tests/cgos/ref/sphere_mode_10.png differ diff --git a/testing/tests/cgos/ref/sphere_mode_11.png b/testing/tests/cgos/ref/sphere_mode_11.png new file mode 100644 index 000000000..cd9980e20 Binary files /dev/null and b/testing/tests/cgos/ref/sphere_mode_11.png differ diff --git a/testing/tests/cgos/reps.py b/testing/tests/cgos/reps.py new file mode 100644 index 000000000..e5883e475 --- /dev/null +++ b/testing/tests/cgos/reps.py @@ -0,0 +1,100 @@ +''' +Test that all reps are present. + +PYMOL-2222 +''' + +import os +from pymol import cmd, testing, stored + +REPS = [ + 'sticks', + 'labels', + 'surface', + 'ribbon', + # 'cartoon', + # 'ellipsoids', # PYMOL-1356 + 'dots', + 'nonbonded', + 'nb_spheres', + 'mesh', + 'lines', + 'spheres', + + 'dashes', + 'angles', + 'dihedrals', + + # 'cell', + # 'extent', + + # 'slice', + # 'callback', + # 'cgo', + # 'volume', +] + +CARTOONS = [ + 'putty', + 'rectangle', + 'arrow', + 'oval', + # 'skip', + 'tube', + 'dumbbell', + # 'automatic', + 'loop', +] + +class TestReps(testing.PyMOLTestCase): + + def testRepsExist(self): + cmd.viewport(200, 150) + cmd.load(self.datafile('1oky-frag.pdb'), 'm1') + + # make some nonbonded + cmd.unbond('resi 115-', 'resi 115-') + + # labels + cmd.label('all', 'name') + + # measurements + cmd.distance('measure1', 'index 1', 'index 10') + cmd.angle('measure1', 'index 1', 'index 10', 'index 20') + cmd.dihedral('measure1', 'index 1', 'index 10', 'index 20', 'index 30') + + # color test setup + cmd.color('white', '*') + cmd.set('ambient', 1) + cmd.set('depth_cue', 0) + cmd.set('antialias', 0) + cmd.set('line_smooth', 0) + cmd.orient() + + # test most reps + for rep in REPS: + cmd.show_as(rep) + self.assertImageHasColor('white', msg='rep missing: ' + rep) + + # test cartoon + cmd.show_as('cartoon') + for cart in CARTOONS: + cmd.cartoon(cart) + self.assertImageHasColor('white', msg='cartoon missing: ' + cart) + + @testing.requires('incentive') + @testing.requires_version('2.5') + def test_sphere_mode_10_11(self): + cmd.viewport(200, 100) + cmd.set('orthoscopic') + cmd.set('opaque_background') + cmd.pseudoatom('m1', pos=(1, 2, 3), vdw=1.3, color='blue') + cmd.pseudoatom('m1', pos=(5, 2, 3), vdw=2.5, color='red') + cmd.zoom() + cmd.turn('x', 45) + self.ambientOnly() + cmd.show_as('spheres') + cmd.set('sphere_mode', 10) # cubes + self.assertImageEqual('ref/sphere_mode_10.png') + cmd.set('sphere_mode', 11) # tetrahedra + self.assertImageEqual('ref/sphere_mode_11.png') diff --git a/testing/tests/helpers/test_utils.py b/testing/tests/helpers/test_utils.py new file mode 100644 index 000000000..301b44747 --- /dev/null +++ b/testing/tests/helpers/test_utils.py @@ -0,0 +1,133 @@ +import tempfile +from PIL import Image +import numpy +from pathlib import Path +import pytest + +from pymol import cmd + + +def datafile(filename: str) -> Path: + """ + Return path to filename, the current directory and the data + directory are searched for filename. + :filename: filename to search for + """ + if Path(filename).exists(): + return filename + PYMOL_TESTING_ROOT = 2 + # pymol-testing root + pymol_test_dir = Path(__file__).parents[PYMOL_TESTING_ROOT] + return pymol_test_dir.joinpath('data', filename) + + +class mktemp(object): + """ + Context manager which returns a temporary filename and + deletes the file in the end, if it exists. + """ + + def __init__(self, suffix: str = ''): + self.file = tempfile.NamedTemporaryFile(suffix=suffix, delete=False) + self.file.close() # Allow other processes to access the file + self.filename = self.file.name + + def __enter__(self): + return self.filename + + def __exit__(self, exc_type, exc_value, traceback): + if Path(self.filename).exists(): + Path(self.filename).unlink() + + +def ambientOnly(cmd) -> None: + """ + Set up a scene with only ambient lighting. + """ + cmd.set('ambient', 1) + cmd.set('antialias', 0) + cmd.set('light_count', 1) + cmd.set('depth_cue', 0) + # needed for open-source + cmd.set('reflect', 0) + cmd.set('direct', 0) + + +def get_imagearray(cmd, **kwargs) -> numpy.array: + """ + Return the image as a numpy array. + :kwargs: keyword arguments passed to cmd.png + """ + + with mktemp('.png') as filename: + cmd.png(filename, **kwargs) + img = Image.open(filename) + + return numpy.array(img.getdata(), + numpy.uint8).reshape((img.size[1], img.size[0], -1)) + + +def _imageHasColor(cmd, color, img, delta=0) -> bool: + """ + Return True if the image contains the given color. + :color: color to search for + :img: image as numpy array + :delta: maximum difference between color and image color + """ + if isinstance(color, str): + color = [int(v*255) for v in cmd.get_color_tuple(color)] + else: + color = list(color) + dim = img.shape[-1] + if dim == len(color) + 1: + dim -= 1 + img = img[..., :dim] + diff = abs(img.reshape((-1, dim)) - color) + return (diff - delta <= 0).prod(1).sum() + + +def imageHasColor(cmd, color: str, delta: float = 0) -> bool: + """ + Return True if the image contains the given color. + :color: color to search for + :delta: maximum difference between color and image color + """ + img = get_imagearray(cmd) + return _imageHasColor(cmd, color, img, delta) + + +def assert_in_names_undo(cmd, name: str) -> None: + """ + Assert that the object is in the names list and undoing the + command removes it from the list. + :name: name to search for + """ + assert name in cmd.get_names() + cmd.undo() + assert name not in cmd.get_names() + cmd.redo() + assert name in cmd.get_names() + + +def compatible_with(version: str) -> bool: + def tupleize_version(str_: str): + return tuple(int(x) for x in str_.partition('.')[0::2] if x.isdigit()) + + PYMOL_VERSION = cmd.get_version() + PYMOL_VERSION_TUPLE = tupleize_version(PYMOL_VERSION[0]) + + if isinstance(version, int): + return version <= PYMOL_VERSION[2] + elif isinstance(version, float): + return version <= PYMOL_VERSION[1] + else: + return tupleize_version(version) <= PYMOL_VERSION_TUPLE + + +def requires_version(version, reason=None): + def decorator(test_func): + return pytest.mark.skipif( + not compatible_with(version), + reason=reason or f"Requires PyMOL {version}" + )(test_func) + return decorator diff --git a/testing/tests/jira/PYMOL-1191.py b/testing/tests/jira/PYMOL-1191.py new file mode 100644 index 000000000..1d0279b3d --- /dev/null +++ b/testing/tests/jira/PYMOL-1191.py @@ -0,0 +1,18 @@ +''' +PYMOL-1191 +MOE 2012 surfaces +''' + +from pymol import cmd, testing, stored + +@testing.requires('incentive') +@testing.requires_version('1.7.4') +class TestPYMOL1191(testing.PyMOLTestCase): + + def testLoadMOE2012(self): + cmd.load(self.datafile('benzene.moe.gz')) + + v = cmd.get_names() + self.assertTrue('benzene.system' not in v) + self.assertTrue('benzene.chain_1' in v) + self.assertTrue('benzene.Quick_Surface_Ligand_' in v) diff --git a/testing/tests/jira/PYMOL-1232.py b/testing/tests/jira/PYMOL-1232.py new file mode 100644 index 000000000..6b754c735 --- /dev/null +++ b/testing/tests/jira/PYMOL-1232.py @@ -0,0 +1,14 @@ +''' +PYMOL-1232 +Cannot load session file after "wizard message" +''' + +from pymol import cmd, CmdException, testing, stored + +class TestPYMOL1232(testing.PyMOLTestCase): + + def test1232(self): + with testing.mktemp('.pse') as filename: + cmd.save(filename) + cmd.wizard('message', 'foo') + cmd.load(filename) diff --git a/testing/tests/jira/PYMOL-1233.py b/testing/tests/jira/PYMOL-1233.py new file mode 100644 index 000000000..72dcbced4 --- /dev/null +++ b/testing/tests/jira/PYMOL-1233.py @@ -0,0 +1,50 @@ +''' +PYMOL-1233 Unable to color isomesh or isodot +''' + +import unittest +from pymol import cmd, testing + +@testing.requires('gui','shaders') +class Test1233(testing.PyMOLTestCase): + + def _check_colors(self, *colors): + for ray, shaders, cylinders in [ + (0,0,0), + (0,1,0), + (0,1,1), + (1,1,1)]: + cmd.set('use_shaders', shaders) + cmd.set('mesh_as_cylinders', cylinders) + img_array = self.get_imagearray(ray=1) + for color in colors: + self.assertImageHasColor(color, img_array) + + def test(self): + cmd.viewport(100,100) + + cmd.set('gaussian_b_floor', 20) + cmd.set('ambient', 1) + cmd.set('specular', 0) + cmd.set('mesh_color', 'blue') + cmd.set('dot_color', 'green') + + cmd.fragment('gly') + cmd.map_new('map1') + cmd.disable('*') + + cmd.isomesh('o1', 'map1') + cmd.color('red', 'o1') + cmd.show('cell') + self._check_colors('red', 'blue') + cmd.delete('o1') + + cmd.isodot('o1', 'map1') + cmd.color('red', 'o1') + self._check_colors('green') + cmd.delete('o1') + + cmd.gradient('o1', 'map1') + cmd.color('yellow', 'o1') + self._check_colors('yellow') + cmd.delete('o1') diff --git a/testing/tests/jira/PYMOL-1240.py b/testing/tests/jira/PYMOL-1240.py new file mode 100644 index 000000000..8c252b549 --- /dev/null +++ b/testing/tests/jira/PYMOL-1240.py @@ -0,0 +1,36 @@ +''' +PYMOL-1240 +PyMOL should save ANISOU records in PDBs -- and other records +''' + +from pymol import cmd, testing, stored + +v_pdbstr_anisou = ( + 'ATOM 1 N ARG A 197 5.287 1.830 7.079 1.00 30.85 N \n' + 'ANISOU 1 N ARG A 197 652 4226 3841 -164 -54 -45 N \n' + 'END\n') + +v_pdbstr_rotated = ( + 'ATOM 1 N ARG A 197 24.081 8.670 7.079 1.00 30.85 N \n' + 'ANISOU 1 N ARG A 197 1839 3790 3091 -1033 1258 503 N \n' + 'END\n') + +class TestPYMOL1240(testing.PyMOLTestCase): + + def testSaveANISO(self): + cmd.set('pdb_use_ter_records', 0); + + cmd.read_pdbstr(v_pdbstr_anisou, 'm1') + v = cmd.get_pdbstr() + self.assertEqual(v, v_pdbstr_anisou, 'ANISOU records missing:\n' + v) + + cmd.rotate('y', 30, object='m1') + cmd.translate([20, 0, 0], object='m1') + cmd.rotate('z', 20, object='m1') + + v = cmd.get_pdbstr() + self.assertEqual(v, v_pdbstr_rotated, 'ANISOU not rotated in PDB string' + v) + + v = cmd.get_model('m1').atom[0].u_aniso + self.assertArrayEqual(v, [0.183853, 0.378995, 0.309052, -0.103350, 0.125751, 0.050349], + 1e-5, 'ANISOU not rotated in chempy model') diff --git a/testing/tests/jira/PYMOL-1241.py b/testing/tests/jira/PYMOL-1241.py new file mode 100644 index 000000000..4b4efee25 --- /dev/null +++ b/testing/tests/jira/PYMOL-1241.py @@ -0,0 +1,22 @@ +''' +PYMOL-1241 +PyMOL doesn't read last ANISOU record +''' + +from pymol import cmd, testing, stored + +v_pdbstr_anisou = ( + 'ATOM 1 N ARG A 197 5.287 1.830 7.079 1.00 30.85 N \n' + 'ANISOU 1 N ARG A 197 3652 4226 3841 -164 -54 -45 N \n' + 'ATOM 2 CA ARG A 197 6.677 2.258 6.809 1.00 28.67 C \n' + 'ANISOU 2 CA ARG A 197 3650 3727 3513 -123 -43 -41 C \n' + 'ATOM 3 C ARG A 197 7.070 3.179 7.964 1.00 26.05 C \n' + 'ANISOU 3 C ARG A 197 3219 3434 3242 -225 -95 22 C \n' + 'END\n') + +class TestPYMOL1241(testing.PyMOLTestCase): + + def test(self): + cmd.read_pdbstr(v_pdbstr_anisou, 'm1') + for a in cmd.get_model().atom: + self.assertNotEqual(a.u_aniso, [0.0, 0.0, 0.0, 0.0, 0.0, 0.0], 'empty ANISOU') diff --git a/testing/tests/jira/PYMOL-1247.py b/testing/tests/jira/PYMOL-1247.py new file mode 100644 index 000000000..e5a6425dc --- /dev/null +++ b/testing/tests/jira/PYMOL-1247.py @@ -0,0 +1,16 @@ +''' +PYMOL-1247 commands with LITERAL parsing mode and leading whitespace fail +''' + +from pymol import cmd, testing, stored, parsing + +def myfunc(a='adefault', b='bdefault'): + stored.v = (a, b) + +class TestPYMOL1247(testing.PyMOLTestCase): + + @testing.foreach('STRICT', 'LITERAL2') + def testLeadingSpace(self, mode): + cmd.keyword['myfunc'] = [myfunc, 0, 0, '', getattr(parsing, mode)] + cmd.do(' myfunc x', 0, 0, 1) + self.assertEqual(stored.v, ('x', 'bdefault')) diff --git a/testing/tests/jira/PYMOL-1276.py b/testing/tests/jira/PYMOL-1276.py new file mode 100644 index 000000000..43bbf19fe --- /dev/null +++ b/testing/tests/jira/PYMOL-1276.py @@ -0,0 +1,22 @@ +''' +undo atom type change +''' + +import unittest +from pymol import cmd, testing, stored + +@testing.requires('incentive') +@testing.requires('no_edu') +class Test1276(testing.PyMOLTestCase): + + def test(self): + if cmd.get_setting_int('suspend_undo'): + self.skipTest("need suspend_undo=0") + + cmd.fragment('gly', 'm1') + cmd.create('m2', 'm1') + cmd.edit('m1 & name N') + cmd.replace('I', 1, 1) + self.assertEqual(cmd.count_atoms('m1 in m2'), 5) + cmd.undo() + self.assertEqual(cmd.count_atoms('m1 in m2'), 7) diff --git a/testing/tests/jira/PYMOL-1293.py b/testing/tests/jira/PYMOL-1293.py new file mode 100644 index 000000000..8a791767f --- /dev/null +++ b/testing/tests/jira/PYMOL-1293.py @@ -0,0 +1,16 @@ +from pymol import cmd, CmdException, testing, stored + +class TestPYMOL1293(testing.PyMOLTestCase): + + def test(self): + cmd.pseudoatom('m1') + cmd.mset('1x1') + cmd.create('m2', 'm1') + cmd.ray() + v = cmd.get_object_matrix('m2') + self.assertArrayEqual(v, [ + 1., 0., 0., 0., + 0., 1., 0., 0., + 0., 0., 1., 0., + 0., 0., 0., 1., + ], 0.001, 'object matrix not identity') diff --git a/testing/tests/jira/PYMOL-132.py b/testing/tests/jira/PYMOL-132.py new file mode 100644 index 000000000..e79792109 --- /dev/null +++ b/testing/tests/jira/PYMOL-132.py @@ -0,0 +1,26 @@ +''' +duplicated CONECT records +''' + +import unittest +from collections import defaultdict +from pymol import cmd, testing, stored + +class Test132(testing.PyMOLTestCase): + + @testing.foreach(0, 1) + def test(self, nodup): + cmd.set('pdb_conect_nodup', nodup) + cmd.fragment('cyclopentadiene') + lines = cmd.get_pdbstr().splitlines() + bonds = defaultdict(int) + for line in lines: + if line.startswith('CONECT'): + indices = list(map(int, line[6:].split())) + for i in indices[1:]: + bonds[indices[0], i] += 1 + counts = bonds.values() + if nodup: + self.assertTrue(all(v == 1 for v in counts)) + else: + self.assertTrue(any(v > 1 for v in counts)) diff --git a/testing/tests/jira/PYMOL-1356.py b/testing/tests/jira/PYMOL-1356.py new file mode 100644 index 000000000..13955aad4 --- /dev/null +++ b/testing/tests/jira/PYMOL-1356.py @@ -0,0 +1,79 @@ +''' +PYMOL-1356 +rotate ANISOU when aligning molecules +''' + +from pymol import cmd, testing, stored + +v_pdbstr_anisou = ( + 'ATOM 1 N GLU A 114 24.832 -7.270 -5.728 1.00 33.91 N \n' + 'ANISOU 1 N GLU A 114 6968 3709 2207 -518 495 146 N \n' + 'ATOM 2 CA GLU A 114 25.839 -6.416 -5.102 1.00 33.68 C \n' + 'ANISOU 2 CA GLU A 114 6957 3558 2282 -477 534 166 C \n' + 'ATOM 3 CB GLU A 114 25.893 -5.047 -5.787 1.00 34.17 C \n' + 'ANISOU 3 CB GLU A 114 7123 3591 2269 -451 534 251 C \n' + 'ATOM 4 CG GLU A 114 26.342 -5.083 -7.241 1.00 38.31 C \n' + 'ANISOU 4 CG GLU A 114 7707 4148 2699 -531 590 255 C \n' + 'ATOM 5 CD GLU A 114 25.207 -5.382 -8.202 1.00 40.38 C \n' + 'ANISOU 5 CD GLU A 114 7970 4550 2823 -523 543 278 C \n' + 'END\n') + +v_pdbstr_rotated = ( + 'ATOM 1 N GLU A 114 26.964 -6.052 -5.274 1.00 33.91 N \n' + 'ANISOU 1 N GLU A 114 3700 2782 6402 -635 -1526 -432 N \n' + 'ATOM 2 CA GLU A 114 26.822 -5.036 -6.315 1.00 33.68 C \n' + 'ANISOU 2 CA GLU A 114 3593 2814 6390 -532 -1532 -461 C \n' + 'ATOM 3 CB GLU A 114 25.355 -4.880 -6.726 1.00 34.17 C \n' + 'ANISOU 3 CB GLU A 114 3539 2892 6552 -584 -1566 -491 C \n' + 'ATOM 4 CG GLU A 114 24.745 -6.113 -7.378 1.00 38.31 C \n' + 'ANISOU 4 CG GLU A 114 4106 3362 7086 -637 -1669 -512 C \n' + 'ATOM 5 CD GLU A 114 24.227 -7.118 -6.367 1.00 40.38 C \n' + 'ANISOU 5 CD GLU A 114 4393 3584 7366 -777 -1636 -512 C \n' + 'END\n') + +views = [ + ( -0.119232267, 0.595452785, -0.794493258,\ + -0.545022011, 0.629605889, 0.553667188,\ + 0.829900384, 0.499031276, 0.249465555,\ + 0.000000000, 0.000000000, -14.178204536,\ + 25.622600555, -5.839600086, -6.412000179,\ + 11.178204536, 17.178203583, -20.000000000 ), + ( 0.847085655, -0.119858012, -0.517764270,\ + 0.405014724, 0.776385665, 0.482895762,\ + 0.344105840, -0.618756235, 0.706209421,\ + -0.000000000, 0.000000000, -14.178204536,\ + 25.622600555, -5.839799881, -6.412000179,\ + 11.178204536, 17.178203583, -20.000000000 ), +] + +class Test1356(testing.PyMOLTestCase): + + def _rep(self, name='m1'): + cmd.disable() + cmd.color('yellow') + cmd.show_as('ellipsoids') + cmd.enable(name) + + @testing.foreach(0, 1) + def test(self, matrix_mode): + cmd.viewport(100,100) + cmd.set('matrix_mode', matrix_mode) + cmd.set('ambient', 1.0) + + cmd.read_pdbstr(v_pdbstr_anisou, 'm1', zoom=0) + cmd.read_pdbstr(v_pdbstr_rotated, 'm2', zoom=0) + self._rep() + + cmd.set_view(views[0]) + ref = self.get_imagearray() + self.assertImageHasColor('yellow') + + cmd.align('m1', 'm2') + cmd.set_view(views[1]) + self.assertImageEqual(ref, count=100, delta=1, msg='ANISOU not aligned on display') + + pdbstr = cmd.get_pdbstr('m1') + cmd.delete('*') + cmd.read_pdbstr(pdbstr, 'm1', zoom=0) + self._rep() + self.assertImageEqual(ref, count=100, msg='ANISOU not aligned in PDB') diff --git a/testing/tests/jira/PYMOL-1382.py b/testing/tests/jira/PYMOL-1382.py new file mode 100644 index 000000000..761eaf126 --- /dev/null +++ b/testing/tests/jira/PYMOL-1382.py @@ -0,0 +1,22 @@ +''' +order with groups +''' + +from pymol import cmd, testing + +class Test1382(testing.PyMOLTestCase): + + def test(self): + names_ungrouped = ['a0', 'a1', 'b0', 'b1', 'c0', 'c1', 'g1'] + names_grouped = ['a0', 'a1', 'c0', 'c1', 'b0', 'g1', 'b1'] + + for name in names_ungrouped[:-1]: + cmd.pseudoatom(name) + cmd.group(names_ungrouped[-1]) + + self.assertEqual(cmd.get_names(), names_ungrouped) + + cmd.group('g1', 'b*') + cmd.order('b0 g1', location="upper") + + self.assertEqual(cmd.get_names(), names_grouped) diff --git a/testing/tests/jira/PYMOL-1396.py b/testing/tests/jira/PYMOL-1396.py new file mode 100644 index 000000000..f9f1730a5 --- /dev/null +++ b/testing/tests/jira/PYMOL-1396.py @@ -0,0 +1,22 @@ +''' +PYMOL-1356 +spheroid command does not work +''' + +from pymol import cmd, testing, stored + +@testing.requires('gui') +class Test1356(testing.PyMOLTestCase): + + @testing.foreach(True, False) + def testSpheresForSpheroidTrajectory(self, use_shader): + pdbfile = self.datafile("sampletrajectory.pdb") + dcdfile = self.datafile("sampletrajectory.dcd") + cmd.load(pdbfile) + cmd.load_traj(dcdfile) + cmd.set('use_shaders', use_shader) + cmd.spheroid("sampletrajectory", 3) + self.ambientOnly() + cmd.color('blue') + cmd.show_as('spheres') + self.assertImageHasColor('blue') diff --git a/testing/tests/jira/PYMOL-1441.py b/testing/tests/jira/PYMOL-1441.py new file mode 100644 index 000000000..257f989a0 --- /dev/null +++ b/testing/tests/jira/PYMOL-1441.py @@ -0,0 +1,26 @@ +''' +vis file support +''' + +import unittest +from pymol import cmd, testing, stored + +try: + import h5py +except ImportError: + h5py = None + +@unittest.skipIf(not h5py, 'TODO: h5py required') +@testing.requires('incentive') +class Test1441(testing.PyMOLTestCase): + + def test_map(self): + cmd.load(self.datafile("Structure_potential.vis")) + + self.assertEqual(1, len(cmd.get_names_of_type('object:map'))) + self.assertEqual(2, len(cmd.get_names_of_type('object:surface'))) + + def test_surface(self): + cmd.load(self.datafile("surf2.vis")) + + self.assertEqual(1, len(cmd.get_names_of_type('object:cgo'))) diff --git a/testing/tests/jira/PYMOL-1498.py b/testing/tests/jira/PYMOL-1498.py new file mode 100644 index 000000000..9bea3d589 --- /dev/null +++ b/testing/tests/jira/PYMOL-1498.py @@ -0,0 +1,23 @@ +''' +MAE sticks representation +''' + +from pymol import cmd, testing, stored + +@testing.requires('incentive') +class Test1498(testing.PyMOLTestCase): + + def test(self): + cmd.load(self.datafile("repr.mae")) + + self.assertEqual(60, cmd.count_atoms('repr.x_lines and rep lines')) + self.assertEqual(60, cmd.count_atoms('repr.x_sticks and rep sticks')) + + self.assertEqual(60, cmd.count_atoms('repr.x_cartoon and rep cartoon')) + self.assertEqual(60, cmd.count_atoms('repr.x_cart_lines and rep cartoon')) + self.assertEqual(60, cmd.count_atoms('repr.x_cart_lines and rep lines')) + + self.assertEqual(60, cmd.count_atoms('repr.x_spheres and rep spheres')) + self.assertEqual(60, cmd.count_atoms('repr.x_thinsticks and rep sticks')) + + self.assertEqual(60, cmd.count_atoms('repr.x_ballstick and rep sticks')) diff --git a/testing/tests/jira/PYMOL-1514.mae b/testing/tests/jira/PYMOL-1514.mae new file mode 100644 index 000000000..04cbef038 --- /dev/null +++ b/testing/tests/jira/PYMOL-1514.mae @@ -0,0 +1,58 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_m_entry_id + s_m_entry_name + s_m_source_file + i_m_source_file_index + i_m_ct_format + ::: + x + 2 + x.1 + /tmp/x.pdb + 1 + 2 + m_atom[4] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + i_m_color + s_m_pdb_residue_name + s_m_pdb_atom_name + i_m_atomic_number + i_m_formal_charge + s_m_color_rgb + i_m_secondary_structure + r_m_pdb_tfactor + r_m_pdb_occupancy + i_pdb_PDB_serial + ::: + 1 35 -1.195000 0.201000 -0.206000 22 G 38 "GLY " " N " 7 1 2F2FFF 0 -1 1 1 + 2 5 0.230000 0.318000 -0.502000 22 G 2 "GLY " " CA " 6 0 A0A0A0 0 -1.0 1 2 + 3 7 1.059000 -0.390000 0.542000 22 G 2 "GLY " " C " 6 0 A0A0A0 0 -2.3 1 3 + 4 15 0.545000 -0.975000 1.499000 22 G 75 "GLY " " O " 8 0 FF5757 0 2.86 1 4 + ::: + } + m_bond[3] { + # First column is bond index # + i_m_from + i_m_to + i_m_order + ::: + 1 1 2 1 + 2 2 3 1 + 3 3 4 2 + ::: + } +} + diff --git a/testing/tests/jira/PYMOL-1514.py b/testing/tests/jira/PYMOL-1514.py new file mode 100644 index 000000000..fe380f77f --- /dev/null +++ b/testing/tests/jira/PYMOL-1514.py @@ -0,0 +1,14 @@ +''' +negative b-factor in MAE file. +''' + +from pymol import cmd, testing, stored + +@testing.requires('incentive') +class Test1514(testing.PyMOLTestCase): + + def test(self): + cmd.load("PYMOL-1514.mae") + b_list = [] + cmd.iterate("all", "b_list.append(b)", space=locals()) + self.assertArrayEqual(b_list, [-1.0, -1.0, -2.3, 2.86], 0.001) diff --git a/testing/tests/jira/PYMOL-1553.py b/testing/tests/jira/PYMOL-1553.py new file mode 100644 index 000000000..924bf35d8 --- /dev/null +++ b/testing/tests/jira/PYMOL-1553.py @@ -0,0 +1,15 @@ +''' +atom numbering following h_add +''' + +from pymol import cmd, testing, stored + +class Test1553(testing.PyMOLTestCase): + + def test(self): + cmd.fab('AG') + cmd.remove('hydro') + cmd.h_add('resn ALA') + + # with this bug: count = 6 + self.assertEqual(11, cmd.count_atoms('byres (last hydro)')) diff --git a/testing/tests/jira/PYMOL-1567.py b/testing/tests/jira/PYMOL-1567.py new file mode 100644 index 000000000..3bf57be51 --- /dev/null +++ b/testing/tests/jira/PYMOL-1567.py @@ -0,0 +1,57 @@ +''' +PYMOL-317 +can't select by atom type +''' + +import os +from pymol import cmd, testing, stored + +@testing.requires('incentive') +@testing.requires('no_edu') +class TestPYMOL1567(testing.PyMOLTestCase): + + def testAtomStateLevelSettingsOnRemove(self): + if cmd.get_setting_int('suspend_undo'): + self.skipTest("need suspend_undo=0") + + cmd.load(self.datafile("1molecule.mae")) + cmd.load(self.datafile("1molecule.mae")) + cmd.label("index 10", "'Test Label'") + plv = [ 5., 0., 0.] + cmd.alter_state(1, "index 10", "s.label_placement_offset = %s" % plv) + cmd.remove("index 10") + cmd.undo() + stored.offset = None + cmd.iterate_state(1, "index 10", "stored.offset = list(s.label_placement_offset)") + self.assertEqual(stored.offset, plv) + + + def testAtomLevelSettingsOnRemove(self): + if cmd.get_setting_int('suspend_undo'): + self.skipTest("need suspend_undo=0") + + cmd.load(self.datafile("1molecule.mae")) + cmd.load(self.datafile("1molecule.mae")) + cmd.label("index 10", "'Test Label'") + plv = [ 5., 0., 0.] + cmd.alter("index 10", "s.label_placement_offset = %s" % plv) + cmd.remove("index 10") + cmd.undo() + stored.offset = None + cmd.iterate_state(1, "index 10", "stored.offset = list(s.label_placement_offset)") + self.assertEqual(stored.offset, plv) + + def testAtomLevelSettingsOnRemove2(self): + if cmd.get_setting_int('suspend_undo'): + self.skipTest("need suspend_undo=0") + + cmd.load(self.datafile("1molecule.mae")) + cmd.load(self.datafile("1molecule.mae")) + cmd.label("index 10", "'Test Label'") + plv = [ 5., 0., 0.] + cmd.alter("index 10", "s.label_placement_offset = %s" % plv) + cmd.remove("index 10") + cmd.undo() + stored.offset = None + cmd.iterate("index 10", "stored.offset = list(s.label_placement_offset)") + self.assertEqual(stored.offset, plv) diff --git a/testing/tests/jira/PYMOL-1571.py b/testing/tests/jira/PYMOL-1571.py new file mode 100644 index 000000000..b0547a1ea --- /dev/null +++ b/testing/tests/jira/PYMOL-1571.py @@ -0,0 +1,27 @@ +''' +bg_image_filename in session files +''' + +import shutil +import os, unittest +from pymol import cmd, testing + +@testing.requires('incentive', 'gui') +class Test1571(testing.PyMOLTestCase): + + def test(self): + cmd.set('opaque_background') + with testing.mktemp('tmp.pse') as session_filename: + with testing.mktemp('bg.png') as bg_image_filename: + cmd.bg_color('red') + cmd.png(bg_image_filename) + cmd.bg_color('blue') + cmd.set('bg_image_filename', bg_image_filename) + cmd.save(session_filename) + + cmd.load(session_filename) + x = cmd.get('bg_image_filename') + self.assertTrue(x.startswith('data:')) + self.assertImageHasColor('red', delta=4, + msg='bg_image_filename=data: not rendered') + diff --git a/testing/tests/jira/PYMOL-1675.py b/testing/tests/jira/PYMOL-1675.py new file mode 100644 index 000000000..c0669b8db --- /dev/null +++ b/testing/tests/jira/PYMOL-1675.py @@ -0,0 +1,36 @@ +''' +anaglyph draw +''' + +import os +from pymol import cmd, CmdException, testing, stored + +@testing.requires('gui') +class Test(testing.PyMOLTestCase): + + def test(self): + cmd.set('suspend_updates') + cmd.set('depth_cue', 0) + cmd.set('ambient', 1) + cmd.set('specular', 0) + cmd.set('stereo_angle', 10) + cmd.pseudoatom() + cmd.show_as('sphere') + cmd.zoom() + cmd.stereo('anaglyph') + cmd.set('suspend_updates', 0) + + wh = (40, 40) + cmd.draw(*wh, antialias=0) + cmd.sync() + + img = self.get_imagearray(prior=1) + self.assertEqual(wh, img.shape[:2]) + + # ray tracing and shaders in PyMOL 1.7.6+: + # 0xe50000 + # 0x00e5e5 + # -> delta=26 (0x1a) + + self.assertImageHasColor('0xff0000', img, delta=0x1a) + self.assertImageHasColor('0x00ffff', img, delta=0x1a) diff --git a/testing/tests/jira/PYMOL-1697.py b/testing/tests/jira/PYMOL-1697.py new file mode 100644 index 000000000..0166572bf --- /dev/null +++ b/testing/tests/jira/PYMOL-1697.py @@ -0,0 +1,31 @@ +import os +from pymol import cmd, testing, stored + +@testing.requires('no_edu') +class TestPYMOL1697(testing.PyMOLTestCase): + + @testing.foreach(1, 0) + @testing.requires_version('1.7.0') + @testing.requires('incentive') + @testing.requires('undo') + def testUndoAfterRemoveAtomOnDiscrete(self, discr): + cmd.set('suspend_undo', 0) + cmd.load(self.datafile('ligs3d.sdf'), discrete=discr) + natms = cmd.count_atoms() + cmd.remove("index 1") + cmd.undo() + self.assertEqual(natms, cmd.count_atoms()) + + @testing.requires_version('1.7.3') + def testRegression2207(self): + ''' + The initial fix for PYMOL-1697 crashed this example + (PYMOL-2207) + ''' + cmd.load(self.datafile('1oky-frag.pdb')) + cmd.create('1oky-frag', 'resi 80-100', 1, 2) + cmd.remove('resi 85-95') + # keep ray efford low + cmd.viewport(50, 50) + # caused segfault + img = self.get_imagearray(ray=1) diff --git a/testing/tests/jira/PYMOL-174.py b/testing/tests/jira/PYMOL-174.py new file mode 100644 index 000000000..0e692945d --- /dev/null +++ b/testing/tests/jira/PYMOL-174.py @@ -0,0 +1,21 @@ +''' +RigiMOL fails with fewer than 4 atoms +''' + +import unittest +from pymol import cmd, testing, stored + +@testing.requires('incentive') +@testing.requires('no_edu') +class Test174(testing.PyMOLTestCase): + def test(self): + cmd.set('suspend_undo') + cmd.fragment('gly', 'm1') + cmd.remove('not ID 0+1') + cmd.create('m1', 'm1', 1, 2) + cmd.rotate('x', 90, 'm1', 2) + steps = 5 + cmd.morph('mout', 'm1', refinement=0, steps=steps, method='rigimol') + self.assertEqual(steps, cmd.count_states('mout')) + self.assertEqual(cmd.count_atoms('m1'), + cmd.count_atoms('mout')) diff --git a/testing/tests/jira/PYMOL-1840.py b/testing/tests/jira/PYMOL-1840.py new file mode 100644 index 000000000..282c0930e --- /dev/null +++ b/testing/tests/jira/PYMOL-1840.py @@ -0,0 +1,16 @@ +from pymol import cmd, testing, stored + +@testing.requires_version('1.8.3.1') +class TestPyMOL1840(testing.PyMOLTestCase): + + def testSdfV3000(self): + cmd.load(self.datafile('1rx1.pdb')) + with testing.mktemp('.sdf') as filename: + cmd.save(filename) + cmd.delete('*') + cmd.load(filename) + self.assertEqual(cmd.count_atoms(), 1435) + + # check for capitalized element symbols + cmd.set('ignore_case', 0) + self.assertEqual(cmd.count_atoms('elem Ca'), 1) diff --git a/testing/tests/jira/PYMOL-1887.py b/testing/tests/jira/PYMOL-1887.py new file mode 100644 index 000000000..7c16a3872 --- /dev/null +++ b/testing/tests/jira/PYMOL-1887.py @@ -0,0 +1,19 @@ +''' +ccp4 map type 0 +''' + +from pymol import cmd, CmdException, testing, stored + +@testing.requires_version('1.7.1') +class TestPYMOL1887(testing.PyMOLTestCase): + + @testing.foreach( + (1, [-10.729, 9.836, 0.0, 1.0]), + (0, [-128.0, 127.0, 5.039, 12.4]), + ) + def test(self, normalize, ref): + cmd.set('volume_data_range', 0) + cmd.set('normalize_ccp4_maps', normalize) + cmd.load(self.datafile('emd_1155.ccp4'), 'map') + mmms = cmd.get_volume_histogram('map', 0) + self.assertArrayEqual(mmms, ref, delta=0.05) diff --git a/testing/tests/jira/PYMOL-1916.py b/testing/tests/jira/PYMOL-1916.py new file mode 100644 index 000000000..3e2511996 --- /dev/null +++ b/testing/tests/jira/PYMOL-1916.py @@ -0,0 +1,27 @@ +''' +Crash with sticks, valence and order=0 +''' + +from pymol import cmd, testing, stored + +class Test1916(testing.PyMOLTestCase): + + def test(self): + from chempy import Atom, Bond, models + + m = models.Indexed() + + for i in range(2): + a = Atom() + a.coord = [float(i), 0., 0.] + m.add_atom(a) + + b = Bond() + b.index = [0, 1] + b.order = 0 + m.add_bond(b) + + cmd.load_model(m, 'foo') + + cmd.set('valence') + cmd.show('sticks') diff --git a/testing/tests/jira/PYMOL-1917.py b/testing/tests/jira/PYMOL-1917.py new file mode 100644 index 000000000..80681d2af --- /dev/null +++ b/testing/tests/jira/PYMOL-1917.py @@ -0,0 +1,15 @@ +''' +Crash when making object discrete +''' + +from pymol import cmd, testing, stored + +@testing.requires_version('1.7.1') +class Test1917(testing.PyMOLTestCase): + + def test(self): + cmd.load(self.datafile('small01.mol'), discrete=0) + cmd.load(self.datafile('small01.mol'), discrete=0) + cmd.load(self.datafile('small01.mol'), discrete=0) + cmd.load(self.datafile('small01.mol'), discrete=0) + cmd.load(self.datafile('small01.mol'), discrete=1) diff --git a/testing/tests/jira/PYMOL-2013.py b/testing/tests/jira/PYMOL-2013.py new file mode 100644 index 000000000..306b242d6 --- /dev/null +++ b/testing/tests/jira/PYMOL-2013.py @@ -0,0 +1,50 @@ +''' +new feature: cartoon_gap_cutoff + +Not very sophisticated test, just check if images with and without +setting differ. +''' + +from pymol import cmd, CmdException, testing, stored + +@testing.requires_version('1.8.1.0') +class TestPYMOL2013(testing.PyMOLTestCase): + + def test(self): + cmd.set('cartoon_gap_cutoff', 0) # default varies by version + + self.ambientOnly() + + cmd.viewport(150, 150) + cmd.load(self.datafile('1oky-frag.pdb')) + cmd.cartoon('dash') + cmd.show_as('cartoon') + cmd.orient() + + # no gaps + img_nogaps = self.get_imagearray() + + # gap of length 0 + cmd.unbond('96/C', '97/N') + img_gap = self.get_imagearray() + self.assertFalse((img_gap == img_nogaps).all()) + + # close gap with setting, should match first image (special case) + cmd.set('cartoon_gap_cutoff', 1) # exact cutoff + img_gap = self.get_imagearray() + self.assertTrue((img_gap == img_nogaps).all()) + + # gap of length 1 + cmd.remove('92/') + img_gap = self.get_imagearray() + cmd.set('cartoon_gap_cutoff', 2) # exact cutoff + img_nogaps = self.get_imagearray() + self.assertFalse((img_gap == img_nogaps).all()) + + # gap of length 3 + cmd.remove('102-104/') + cmd.cartoon('auto') # default + img_gap = self.get_imagearray() + cmd.set('cartoon_gap_cutoff', 10) # arbitrary larger cutoff + img_nogaps = self.get_imagearray() + self.assertFalse((img_gap == img_nogaps).all()) diff --git a/testing/tests/jira/PYMOL-2095.py b/testing/tests/jira/PYMOL-2095.py new file mode 100644 index 000000000..2a9fd68cd --- /dev/null +++ b/testing/tests/jira/PYMOL-2095.py @@ -0,0 +1,26 @@ +''' +PYMOL-2095 +background in ray tracing not drawn properly + +''' + +import os +from pymol import cmd, CmdException, testing, stored + +class TestPYMOL834(testing.PyMOLTestCase): + + @testing.foreach((1,0,False), (1,1,True), (0,1,False)) + + def test2095(self, bg_gradient, opaque_background, hasColor): + cmd.load(self.datafile("1oky-frag.pdb")) + cmd.zoom(buffer=20) + cmd.set("bg_gradient", bg_gradient) + cmd.set("bg_rgb_top", "blue") + cmd.set("bg_rgb_bottom", "blue") + cmd.set("opaque_background", opaque_background) + cmd.color("red") + if hasColor: + self.assertImageHasColor('blue', self.get_imagearray(width=100, height=100, ray=1)) + else: + self.assertImageHasNotColor('blue', self.get_imagearray(width=100, height=100, ray=1)) + diff --git a/testing/tests/jira/PYMOL-2128.py b/testing/tests/jira/PYMOL-2128.py new file mode 100644 index 000000000..c669e4e07 --- /dev/null +++ b/testing/tests/jira/PYMOL-2128.py @@ -0,0 +1,14 @@ +''' +background during stereo doesn't change +''' + +import os +from pymol import cmd, CmdException, testing, stored + +@testing.requires('gui') +class Test(testing.PyMOLTestCase): + + def test(self): + cmd.set('bg_rgb', 'red') + cmd.stereo('anaglyph') + self.assertImageHasColor('red') diff --git a/testing/tests/jira/PYMOL-2588.py b/testing/tests/jira/PYMOL-2588.py new file mode 100644 index 000000000..fd3e80441 --- /dev/null +++ b/testing/tests/jira/PYMOL-2588.py @@ -0,0 +1,23 @@ +''' +Crash with names selection of length >= 1024 +''' + +from pymol import cmd, util, testing, stored + +@testing.requires_version('1.7.6.6') +class Test2588(testing.PyMOLTestCase): + + def test(self): + for i in range(100): + cmd.pseudoatom('xxxxxxxxxx%04d' % i) + + setting = 'sphere_color' + color = 'blue' + name = 'xxxxxxxxxx0005' + cmd.set(setting, color, name) + self.assertEqual(cmd.get(setting, name), color) + + # crashes in 1.7.6.0 to 1.7.6.6 + util.color_deep('red', 'all') + + self.assertEqual(cmd.get(setting, name), 'default') diff --git a/testing/tests/jira/PYMOL-2589.py b/testing/tests/jira/PYMOL-2589.py new file mode 100644 index 000000000..8775abbf3 --- /dev/null +++ b/testing/tests/jira/PYMOL-2589.py @@ -0,0 +1,29 @@ +''' +some stick_ball caps missing +''' + +import pymol +from pymol import cmd, util, testing, stored + +class Test2589(testing.PyMOLTestCase): + + def test(self): + if not (pymol.invocation.options.no_gui or cmd.get_setting_int('use_shaders')): + self.skipTest('no ray or shaders') + + self.ambientOnly() + cmd.set('valence', 0) + + cmd.viewport(350, 200) + cmd.fragment('ile') + cmd.remove('hydro') + cmd.show_as('sticks') + cmd.orient() + + cmd.set('stick_ball', 0) + img1 = self.get_imagearray() + + cmd.set('stick_ball', 1) + img2 = self.get_imagearray() + + self.assertImageEqual(img1, img2, count=10) diff --git a/testing/tests/jira/PYMOL-2597.py b/testing/tests/jira/PYMOL-2597.py new file mode 100644 index 000000000..1844b7b4b --- /dev/null +++ b/testing/tests/jira/PYMOL-2597.py @@ -0,0 +1,24 @@ +''' +Alignment fails with atoms w/o coordinates in a state +''' + +import pymol +from pymol import cmd, testing + +@testing.requires_version('1.7.7') +class Test2597(testing.PyMOLTestCase): + + def testAlignMissingCoords(self): + filename = self.datafile('1t46-frag.pdb') + + cmd.load(filename, 'm1') + cmd.remove('m1 & resi 600-605') + cmd.load(filename, 'm1', state=2) + + cmd.load(filename, 'm2') + cmd.remove('m2 & resi 620-625') + cmd.load(filename, 'm2', state=2) + + cmd.align('m1', 'm2', object='aln', mobile_state=1, target_state=1, cycles=0) + + self.assertIn('aln', cmd.get_names()) diff --git a/testing/tests/jira/PYMOL-2638.py b/testing/tests/jira/PYMOL-2638.py new file mode 100644 index 000000000..03e9e5561 --- /dev/null +++ b/testing/tests/jira/PYMOL-2638.py @@ -0,0 +1,70 @@ +''' +PYMOL-2638 +Arbitrary identifier lengths +''' + +from random import randint +from pymol import cmd, CmdException, testing, stored + +def randhex(e=2): + return '%x' % randint(1, 10**randint(e, 10)) + +def next_decorator(iterable): + iterator = iter(iterable) + try: + return iterator.next + except AttributeError: + return iterator.__next__ + +class TestPYMOL2638(testing.PyMOLTestCase): + + @testing.requires_version('1.8.1.0') + def test2638(self): + cmd.set('retain_order') + cmd.fragment('ala', 'm1') + n = cmd.count_atoms() + + ## + ## Make long identifiers + ## + + chain = [randhex()] * n + resn = [randhex()] * n + resv = [randint(10**4, 10**6 - 1)] * n + names = [randhex(4) + str(i) for i in range(n)] + + identif_str = '(chain, resn, resv, name)' + identifiers = list(zip(chain, resn, resv, names)) + afterload = [] + + cmd.alter('m1', identif_str + ' = _next()', + space={'_next': next_decorator(identifiers)}) + + ## + ## Test if cif in/out preserves identifiers + ## + + with testing.mktemp('.cif') as filename: + cmd.save(filename, 'm1') + cmd.load(filename, 'm2') + + cmd.iterate('m2', '_afterload.append(' + identif_str + ')', + space={'_afterload': afterload}) + + self.assertEqual(identifiers, afterload) + + ## + ## Test if various formats preserve coordinates + ## + + coords = cmd.get_coordset('m1') + + for ext in ['.pdb', '.xyz', '.mol2', '.sdf']: + cmd.delete('m2') + + with testing.mktemp(ext) as filename: + cmd.save(filename, 'm1') + cmd.load(filename, 'm2') + + self.assertArrayEqual(coords, cmd.get_coordset('m2'), delta=1e-3, + msg='not preserving coordinates: ' + ext) diff --git a/testing/tests/jira/PYMOL-2667.py b/testing/tests/jira/PYMOL-2667.py new file mode 100644 index 000000000..7e7326ba6 --- /dev/null +++ b/testing/tests/jira/PYMOL-2667.py @@ -0,0 +1,31 @@ +''' +PYMOL-2667 +Atom-level unique ids PSE loading +''' + +from pymol import cmd, CmdException, testing, stored + +class TestPYMOL2667(testing.PyMOLTestCase): + + @testing.requires_version('1.7.6.7') + def test2667(self): + cmd.fragment('ala', 'm1') + cmd.alter_state(1, '%m1', 's.label_placement_offset = [1., 0., 0.]') + + with testing.mktemp('.pse') as filename: + cmd.save(filename) + cmd.set_name('m1', 'm2') + cmd.load(filename, partial=1) + + # now we have two copies (m1 m2). If unique ids are converted upon + # loading, then there will be no settings cross-leaking. Otherwise + # changing m1 settings will affect m2. + + cmd.alter_state(1, '%m1', 's.label_placement_offset = [0., 1., 0.]') + + m2_setting = [] + cmd.iterate_state(1, + 'first %m2', 'm2_setting.append(s.label_placement_offset)', + space=locals()) + + self.assertArrayEqual([1., 0., 0.], m2_setting[0], 0.001) diff --git a/testing/tests/jira/PYMOL-2668.py b/testing/tests/jira/PYMOL-2668.py new file mode 100644 index 000000000..c1488d709 --- /dev/null +++ b/testing/tests/jira/PYMOL-2668.py @@ -0,0 +1,16 @@ +''' +PYMOL-2668 +crash with cylinder shader and dist dash < 1.0 Angstrom +''' + +from pymol import cmd, CmdException, testing, stored + +class TestPYMOL2668(testing.PyMOLTestCase): + + @testing.requires_version('1.8.0.0') # fixed in 1.8.0.1 + @testing.requires('gui') + def test2668(self): + cmd.pseudoatom('m1', pos=(-.4, 0, 0)) + cmd.pseudoatom('m2', pos=( .4, 0, 0)) + cmd.distance('d0', 'm1', 'm2') + cmd.draw() diff --git a/testing/tests/jira/PYMOL-2686.py b/testing/tests/jira/PYMOL-2686.py new file mode 100644 index 000000000..abfadf876 --- /dev/null +++ b/testing/tests/jira/PYMOL-2686.py @@ -0,0 +1,32 @@ +''' +PYMOL-2686 new feature: distance mode=4 (centroids) +''' + +from pymol import cmd, CmdException, testing, stored + +class TestPYMOL2686(testing.PyMOLTestCase): + + @testing.requires_version('1.8.1.0') + def testDistanceMode4(self): + # create two 2-state objects + cmd.fragment('gly', 'm1', origin=0) + cmd.create('m1', 'm1', 1, 2) + cmd.create('m2', 'm1', 1, 1) + cmd.create('m2', 'm1', 1, 2) + + # shift one state by 5 and the other by 9 angstrom + cs = cmd.get_coordset('m1', state=1, copy=0) + cs += [5., 0., 0.] + cs = cmd.get_coordset('m2', state=2, copy=0) + cs += [9., 0., 0.] + + # creates one distance measure per state + d = cmd.distance('d1', '?m1', '?m2', mode=4) + + # expecting 7 = (5 + 9) / 2 + self.assertAlmostEqual(d, 7.0, delta=1e-4) + + # one distance measurement has 2 * 3 coordinates + d1states = cmd.get_session('d1', 1, 1, 0, 0)['names'][0][5][2] + self.assertEqual(len(d1states[0][1]), 6) + self.assertEqual(len(d1states[1][1]), 6) diff --git a/testing/tests/jira/PYMOL-2687.py b/testing/tests/jira/PYMOL-2687.py new file mode 100644 index 000000000..f5ac03ad9 --- /dev/null +++ b/testing/tests/jira/PYMOL-2687.py @@ -0,0 +1,16 @@ +''' +PYMOL-2687 byring selection operator +''' + +from pymol import cmd, CmdException, testing, stored + +class TestPYMOL2687(testing.PyMOLTestCase): + + @testing.requires_version('1.8.1.0') + def testByRing(self): + cmd.fragment('trp') + self.assertEqual(cmd.count_atoms('byring name CB'), 0) + self.assertEqual(cmd.count_atoms('byring name CG'), 5) + self.assertEqual(cmd.count_atoms('byring name CD2'), 9) + self.assertEqual(cmd.count_atoms('byring name CE3'), 6) + self.assertEqual(cmd.count_atoms('byring all'), 9) diff --git a/testing/tests/jira/PYMOL-2688.pse b/testing/tests/jira/PYMOL-2688.pse new file mode 100644 index 000000000..bb534b379 Binary files /dev/null and b/testing/tests/jira/PYMOL-2688.pse differ diff --git a/testing/tests/jira/PYMOL-2688.py b/testing/tests/jira/PYMOL-2688.py new file mode 100644 index 000000000..190d1c623 --- /dev/null +++ b/testing/tests/jira/PYMOL-2688.py @@ -0,0 +1,12 @@ +''' +PYMOL-2688 1.8.0 crashes with 1.5.0 session file +''' + +from pymol import cmd, CmdException, testing, stored + +class TestPYMOL2688(testing.PyMOLTestCase): + + @testing.requires_version('1.8.0.4') + def test(self): + cmd.load('PYMOL-2688.pse') + self.assertEqual(['myramp'], cmd.get_names()) diff --git a/testing/tests/jira/PYMOL-2700.py b/testing/tests/jira/PYMOL-2700.py new file mode 100644 index 000000000..919d91b9b --- /dev/null +++ b/testing/tests/jira/PYMOL-2700.py @@ -0,0 +1,27 @@ +''' +mol2 partial charge export +''' + +from pymol import cmd, CmdException, testing, stored + +class TestPYMOL2700(testing.PyMOLTestCase): + + @testing.requires_version('1.8.0.4') + def testMol2PartialChargeExport(self): + cmd.fragment('gly') + + charges_pre = [] + cmd.iterate('*', 'charges_pre.append(partial_charge)', space=locals()) + + # fragment library has charges, but better check... + self.assertTrue(sum(abs(c) for c in charges_pre) > 0.0) + + with testing.mktemp('.mol2') as filename: + cmd.save(filename) + cmd.delete('*') + cmd.load(filename) + + charges_post = [] + cmd.iterate('*', 'charges_post.append(partial_charge)', space=locals()) + + self.assertArrayEqual(charges_pre, charges_post, delta=1e-2) diff --git a/testing/tests/jira/PYMOL-2701.py b/testing/tests/jira/PYMOL-2701.py new file mode 100644 index 000000000..f038885c8 --- /dev/null +++ b/testing/tests/jira/PYMOL-2701.py @@ -0,0 +1,20 @@ +''' +mol2 formal charge assigment (import) +''' + +from pymol import cmd, CmdException, testing, stored + +class TestPYMOL2701(testing.PyMOLTestCase): + + @testing.requires_version('1.8.0.4') + def testMol2FormalChargeAssignment(self): + cmd.fragment('lys') + cmd.fragment('lys') + + with testing.mktemp('.mol2') as filename: + cmd.save(filename, state=0) + cmd.delete('*') + cmd.load(filename) + + self.assertEqual(cmd.get_model('name NZ', state=1).atom[0].formal_charge, 1) + self.assertEqual(cmd.get_model('name NZ', state=2).atom[0].formal_charge, 1) diff --git a/testing/tests/jira/PYMOL-2706.py b/testing/tests/jira/PYMOL-2706.py new file mode 100644 index 000000000..472ee7450 --- /dev/null +++ b/testing/tests/jira/PYMOL-2706.py @@ -0,0 +1,44 @@ +''' +ignore_case_chain +''' + +from pymol import cmd, CmdException, testing, stored + +class TestPYMOL2706(testing.PyMOLTestCase): + + @testing.requires_version('1.8.1.0') + def testIgnoreCase(self): + # check defaults + self.assertEqual(cmd.get_setting_int('ignore_case'), 1) + self.assertEqual(cmd.get_setting_int('ignore_case_chain'), 0) + + # data + natoms = 10 + cmd.fragment('ala', 'm1') + cmd.copy('m2', 'm1') + cmd.alter('m1', 'chain, segi = "C", "S"') + cmd.alter('m2', 'chain, segi = "c", "s"') + cmd.alter('m2', 'resn, name = resn.lower(), name.lower()') + + self.assertEqual(cmd.count_atoms('chain C'), natoms) + self.assertEqual(cmd.count_atoms('segi S'), natoms) + self.assertEqual(cmd.count_atoms('chain c'), natoms) + self.assertEqual(cmd.count_atoms('segi s'), natoms) + self.assertEqual(cmd.count_atoms('resn ALA'), natoms * 2) + self.assertEqual(cmd.count_atoms('resn ala'), natoms * 2) + self.assertEqual(cmd.count_atoms('name CA'), 2) + self.assertEqual(cmd.count_atoms('name ca'), 2) + + cmd.set('ignore_case_chain') + + self.assertEqual(cmd.count_atoms('chain C'), natoms * 2) + self.assertEqual(cmd.count_atoms('segi S'), natoms * 2) + self.assertEqual(cmd.count_atoms('chain c'), natoms * 2) + self.assertEqual(cmd.count_atoms('segi s'), natoms * 2) + + cmd.set('ignore_case', 0) + + self.assertEqual(cmd.count_atoms('resn ALA'), natoms) + self.assertEqual(cmd.count_atoms('resn ala'), natoms) + self.assertEqual(cmd.count_atoms('name CA'), 1) + self.assertEqual(cmd.count_atoms('name ca'), 1) diff --git a/testing/tests/jira/PYMOL-2708.py b/testing/tests/jira/PYMOL-2708.py new file mode 100644 index 000000000..f38f8fa87 --- /dev/null +++ b/testing/tests/jira/PYMOL-2708.py @@ -0,0 +1,33 @@ +''' +crash with bumps and PSE +''' + +from pymol import cmd, CmdException, testing, stored + +class TestPYMOL2708(testing.PyMOLTestCase): + + # works in (1.7.4 <= version <= 1.7.6) || (version >= 1.8.0.5) + # broken in (1.8.0.0 <= version <= 1.8.0.4) + @testing.requires_version('1.8.0.5') + def testBumpsPSE(self): + self.ambientOnly() + cmd.viewport(100, 100) + + # expect some clashes in this helix + cmd.fab('AAAAA', 'm1', ss=1) + cmd.orient() + + cmd.set('sculpt_vdw_vis_mode', 1) + cmd.set('sculpt_field_mask', 0x020) # cSculptVDW + cmd.sculpt_activate('m1') + cmd.sculpt_iterate('m1', cycles=0) + cmd.show_as('cgo') + + img = self.get_imagearray() + self.assertImageHasColor('0xFF3333', img) + + with testing.mktemp('.pse') as filename: + cmd.save(filename) + cmd.load(filename) + + self.assertImageEqual(img) diff --git a/testing/tests/jira/PYMOL-2712.py b/testing/tests/jira/PYMOL-2712.py new file mode 100644 index 000000000..4c39609f2 --- /dev/null +++ b/testing/tests/jira/PYMOL-2712.py @@ -0,0 +1,13 @@ +''' +reinitialize has deferred effects +''' + +from pymol import cmd, CmdException, testing, stored + +class TestPYMOL2712(testing.PyMOLTestCase): + + @testing.requires_version('1.8.1.0') + def test_reinit(self): + # bug was: reinitialization happens after 'frag gly' + cmd.do('reinitialize;fragment gly') + self.assertEqual(cmd.count_atoms(), 7) diff --git a/testing/tests/jira/PYMOL-2720.py b/testing/tests/jira/PYMOL-2720.py new file mode 100644 index 000000000..f414de22d --- /dev/null +++ b/testing/tests/jira/PYMOL-2720.py @@ -0,0 +1,23 @@ +''' +selection macros +''' + +from pymol import cmd, CmdException, testing, stored + +class TestPYMOL2720(testing.PyMOLTestCase): + + def testSeleMacro(self): + cmd.fab('GGGGG', 'foo-bar-com') + cmd.fragment('gly', 'foo-com-bar') + + self.assertTrue( cmd.count_atoms('/foo-bar-com')) + self.assertTrue( cmd.count_atoms('/foo-bar-com////c*')) + self.assertTrue( cmd.count_atoms('/foo-bar/')) + self.assertTrue( cmd.count_atoms('/foo-bar*/')) + self.assertTrue( cmd.count_atoms('/foo*/')) + self.assertEqual(cmd.count_atoms('/foo-bar-com///2:4/ca'), 3) + self.assertEqual(cmd.count_atoms('/foo-bar-com///2-4/ca'), 3) + self.assertTrue( cmd.count_atoms('foo-bar-com////')) + + # test ambiguous prefix + self.assertRaises(CmdException, lambda: cmd.count_atoms('/foo/')) diff --git a/testing/tests/jira/PYMOL-2727.py b/testing/tests/jira/PYMOL-2727.py new file mode 100644 index 000000000..3769469b1 --- /dev/null +++ b/testing/tests/jira/PYMOL-2727.py @@ -0,0 +1,42 @@ +''' +missing residues +''' + +from pymol import cmd, CmdException, testing, stored + +@testing.requires_version('1.8.1.0') +class TestPYMOL2727(testing.PyMOLTestCase): + + def _get_seq(self, selection): + from pymol.exporting import _resn_to_aa as one_letter + prev_resi = [None] + seq = [] + def callback(resi, resn): + if resi == prev_resi[0]: + return + prev_resi[0] = resi + seq.append(one_letter[resn]) + cmd.iterate(selection, 'callback(resi, resn)', space=locals()) + return ''.join(seq) + + @testing.foreach.product( + (0, 1), + ('1hbb_pdbx_seq_one_letter_code.cif', '1hbb_entity_poly_seq.cif'), + ) + def testMissingRes(self, use_auth, filename): + cmd.set('cif_use_auth', use_auth) + cmd.load(self.datafile(filename), '1hbb') + + seq = self._get_seq('segi A') + self.assertEqual(seq, 'VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR') + + seq = self._get_seq('segi B') + self.assertEqual(seq, 'VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH') + + @testing.requires_version('2.4') + def testMissingResIns(self): + # label_seq_id 10-19 can't be inserted (without insertion codes) + cmd.load(self.datafile('1hbb_pdbx_seq_one_letter_code-ins.cif'), '1hbb') + + seq = self._get_seq('segi A') + self.assertEqual(seq, 'VLSPADKTNHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR') diff --git a/testing/tests/jira/PYMOL-2757.py b/testing/tests/jira/PYMOL-2757.py new file mode 100644 index 000000000..dc7cbfe1d --- /dev/null +++ b/testing/tests/jira/PYMOL-2757.py @@ -0,0 +1,40 @@ +''' +crash with mesh w/o map +''' + +from pymol import cmd, CmdException, testing, stored + +@testing.requires_version('1.8.0.6') # 1.8.0.7 +class TestPYMOL2757(testing.PyMOLTestCase): + + def test(self): + cmd.viewport(100, 100) + + # make map + cmd.fragment('gly', 'm1') + cmd.set('gaussian_b_floor', 30) + cmd.set('mesh_width', 5) + cmd.map_new('map') + cmd.delete('m1') + + # make mesh + cmd.isomesh('mesh', 'map') + + # check mesh presence by color + meshcolor = 'red' + cmd.color(meshcolor, 'mesh') + self.ambientOnly() + self.assertImageHasColor(meshcolor) + + # continue without map + cmd.delete('map') + + with testing.mktemp('.pse') as filename: + cmd.save(filename) + + cmd.delete('*') + self.assertImageHasNotColor(meshcolor) + + cmd.load(filename) + self.assertImageHasColor(meshcolor) + diff --git a/testing/tests/jira/PYMOL-2832.py b/testing/tests/jira/PYMOL-2832.py new file mode 100644 index 000000000..7a85f1fdf --- /dev/null +++ b/testing/tests/jira/PYMOL-2832.py @@ -0,0 +1,21 @@ +from pymol import cmd, testing + +@testing.requires_version('1.8.4.1') +class TestDiscreteRibbonColors(testing.PyMOLTestCase): + + @testing.foreach(1, 0) + def test(self, ribbon_as_cylinders): + cmd.set('ribbon_as_cylinders', ribbon_as_cylinders) + cmd.set('ribbon_width', 8) + cmd.fab('AG') + cmd.color('red', 'resn ALA') + cmd.color('blue', 'resn GLY') + cmd.show_as('ribbon') + cmd.orient() + + self.ambientOnly() + cmd.viewport(100, 100) + cmd.draw(100, 100) + img = self.get_imagearray() + self.assertImageHasColor('red', img) + self.assertImageHasColor('blue', img) diff --git a/testing/tests/jira/PYMOL-2838.py b/testing/tests/jira/PYMOL-2838.py new file mode 100644 index 000000000..85e8217c4 --- /dev/null +++ b/testing/tests/jira/PYMOL-2838.py @@ -0,0 +1,10 @@ +from pymol import cmd, testing + +# fixed in 1.8.2.4 and 1.8.4.2 +@testing.requires_version('1.8.2.3') +@testing.requires('incentive') +class TestLoadMaeTableSubBlocks(testing.PyMOLTestCase): + + def test(self): + cmd.load(self.datafile('subblock.mae')) + self.assertEqual(5, cmd.count_atoms()) diff --git a/testing/tests/jira/PYMOL-2921.py b/testing/tests/jira/PYMOL-2921.py new file mode 100644 index 000000000..1d3dc53c0 --- /dev/null +++ b/testing/tests/jira/PYMOL-2921.py @@ -0,0 +1,38 @@ +''' +Non-ASCII paths +''' + +import os +from pymol import cmd, CmdException, testing, stored + +@testing.requires_version('1.8.7') +class TestUnicodePaths(testing.PyMOLTestCase): + def test(self): + cmd.fragment('gly', 'm1') + + with testing.mkdtemp() as base: + for dirname in [ + u'Japanese \u65e5\u672c\u8a9e', + u'Umlauts \xc4\xd6\xdc', + ]: + dirname = os.path.join(base, dirname) + os.mkdir(dirname) + + # PNG image + filename = os.path.join(dirname, u'image.png') + cmd.png(filename, 10, 10, ray=1) + self.assertTrue(os.path.isfile(filename)) + + # Data files + for filename in [ + u'm1.pdb', + u'session.pse', + ]: + filename = os.path.join(dirname, filename) + + cmd.save(filename) + self.assertTrue(os.path.isfile(filename)) + + cmd.delete('*') + cmd.load(filename) + self.assertEqual(cmd.get_object_list(), ['m1']) diff --git a/testing/tests/jira/PYMOL-2924.py b/testing/tests/jira/PYMOL-2924.py new file mode 100644 index 000000000..b5a93150c --- /dev/null +++ b/testing/tests/jira/PYMOL-2924.py @@ -0,0 +1,34 @@ +''' +Object visibility with hidden parent in scenes +''' + +import os +from pymol import cmd, CmdException, testing, stored + +@testing.requires_version('1.8.7') +class TestSceneObjVis(testing.PyMOLTestCase): + def test(self): + cmd.pseudoatom('m1') + cmd.pseudoatom('m2') + cmd.pseudoatom('m3') + cmd.group('g1', 'm1') + cmd.disable('g1') + cmd.disable('m2') + cmd.ray(1, 1) # force scene update + cmd.scene('s1', 'store') + + self._test_recall() + cmd.disable('*') + self._test_recall() + cmd.enable('*') + self._test_recall() + + def _test_recall(self): + cmd.scene('s1', 'recall') + cmd.ray(1, 1) # force scene update + self.assertEqual(['m3'], cmd.get_object_list('(visible)')) + self.assertEqual(['m3'], cmd.get_object_list('(enabled)')) + cmd.enable('g1') + cmd.ray(1, 1) # force scene update + self.assertEqual(['m1', 'm3'], cmd.get_object_list('(visible)')) + self.assertEqual(['m1', 'm3'], cmd.get_object_list('(enabled)')) diff --git a/testing/tests/jira/PYMOL-2975.py b/testing/tests/jira/PYMOL-2975.py new file mode 100644 index 000000000..d94d748bc --- /dev/null +++ b/testing/tests/jira/PYMOL-2975.py @@ -0,0 +1,15 @@ +''' +some elements assigned wrong from SDF and XYZ files +''' + +import os +from pymol import cmd, CmdException, testing, stored + +@testing.requires_version('1.9') +class TestElem(testing.PyMOLTestCase): + + @testing.foreach('mol', 'xyz') + def test(self, ext): + cmd.load(self.datafile('elements.' + ext)) + for elem in 'Ne Si Cd Sn Ce Nd Sm Dy Ho Hf Hg Np Cm Cf No Db Sg Hs Ds Cn'.split(): + self.assertEqual(cmd.count_atoms('elem ' + elem), 1, elem) diff --git a/testing/tests/jira/PYMOL-2985.py b/testing/tests/jira/PYMOL-2985.py new file mode 100644 index 000000000..a287c1080 --- /dev/null +++ b/testing/tests/jira/PYMOL-2985.py @@ -0,0 +1,16 @@ +''' +"clean" depends on atom sorting +''' + +from pymol import cmd, testing + +@testing.requires_version('2.1') +@testing.requires('incentive', 'no_edu') +class TestClean(testing.PyMOLTestCase): + + def test(self): + cmd.load(self.datafile('PYMOL-2985.sdf'), 'm1') + cset_before = cmd.get_coordset('m1') + cmd.clean('m1') + cset_after = cmd.get_coordset('m1') + self.assertArrayNotEqual(cset_before, cset_after) diff --git 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new file mode 100644 index 000000000..378cd2c83 --- /dev/null +++ b/testing/tests/jira/PYMOL-2988.py @@ -0,0 +1,21 @@ +''' +some elements assigned wrong from GRO files +''' + +import os +from pymol import cmd, CmdException, testing, stored + +@testing.requires_version('1.7.4') +class TestElem(testing.PyMOLTestCase): + + def test(self): + cmd.set('retain_order') + cmd.load(self.datafile('MCRKY-Mg-Ca-Cl.gro')) + + elem_set = set() + cmd.iterate('index 1-98', 'elem_set.add(elem)', space=locals()) + self.assertEqual(elem_set, set(['C', 'H', 'N', 'O', 'S'])) + + elem_set = set() + cmd.iterate('index 99-101', 'elem_set.add(elem)', space=locals()) + self.assertEqual(elem_set, set(['Ca', 'Cl', 'Mg'])) diff --git a/testing/tests/jira/PYMOL-3082.py b/testing/tests/jira/PYMOL-3082.py new file mode 100644 index 000000000..7c502ad8c --- /dev/null +++ b/testing/tests/jira/PYMOL-3082.py @@ -0,0 +1,88 @@ +''' +chempy.Atom defaults +''' + +import os +import sys +from pymol import cmd, CmdException, testing, stored + +@testing.requires_version('1.8.2') +class TestChempyAtom(testing.PyMOLTestCase): + def _assert_iterate_equal(self, sele, key, value): + stored.values = [] + cmd.iterate(sele, 'stored.values.append(' + key + ')') + for v in stored.values: + self.assertEqual(v, value) + + def test(self): + cmd.fragment('gly', 'm1') + + cmd.alter('*', 'chain = "ABC"') + cmd.alter('*', 'segi = "DEF"') + + m = cmd.get_model() + + self.assertEqual(m.atom[0].resn, "GLY") + self.assertEqual(m.atom[0].chain, "ABC") + self.assertEqual(m.atom[0].segi, "DEF") + + cmd.alter('*', 'resn = ""') + cmd.alter('*', 'chain = ""') + cmd.alter('*', 'segi = ""') + cmd.alter('*', 'resi = "0"') + + m = cmd.get_model() + + self.assertEqual(m.atom[0].resn, "") + self.assertEqual(m.atom[0].chain, "") + self.assertEqual(m.atom[0].segi, "") + self.assertEqual(m.atom[0].resi, "0") + self.assertEqual(m.atom[0].resi_number, 0) + + cmd.alter('*', 'resn = "UNK"') + cmd.alter('*', 'resi = "1A"') + + m = cmd.get_model() + + self.assertEqual(m.atom[0].resn, "UNK") + self.assertEqual(m.atom[0].resi, "1A") + self.assertEqual(m.atom[0].resi_number, 1) + + if m.atom[0].has('ins_code'): # not exported before 2.3 + self.assertEqual(m.atom[0].ins_code, "A") + + cmd.delete('*') + cmd.load_model(m, 'm1') + + self._assert_iterate_equal('*', 'resi', '1A') + self._assert_iterate_equal('*', 'resn', 'UNK') + + for a in m.atom: + a.ins_code = "B" + + cmd.delete('*') + cmd.load_model(m, 'm1') + + self._assert_iterate_equal('*', 'resi', '1B') + + cmd.alter('*', 'resi = "2"') + + m = cmd.get_model() + + self.assertEqual(m.atom[0].resi, "2") + + if m.atom[0].has('ins_code'): # not exported before 2.3 + self.assertEqual(m.atom[0].ins_code, "") + + for a in m.atom: + del a.resi_number # pre 2.3 + a.resi = "3C" + + # >= 2.3 sets resi_number for resi + if a.resi_number == 3: + self.assertEqual(a.ins_code, 'C') + + cmd.delete('*') + cmd.load_model(m, 'm1') + + self._assert_iterate_equal('*', 'resi', '3C') diff --git a/testing/tests/jira/PYMOL-3163.py b/testing/tests/jira/PYMOL-3163.py new file mode 100644 index 000000000..979ede0b9 --- /dev/null +++ b/testing/tests/jira/PYMOL-3163.py @@ -0,0 +1,12 @@ +''' +Insertion codes CMS import +''' + +from pymol import cmd, testing + +@testing.requires_version('2.3') +class TestCMSinscodes(testing.PyMOLTestCase): + def test(self): + cmd.load(self.datafile('inscodes.cms')) + self.assertEqual(29, cmd.count_atoms()) + self.assertEqual(7, cmd.count_atoms('resi 52A')) diff --git a/testing/tests/jira/PYMOL-317.py b/testing/tests/jira/PYMOL-317.py new file mode 100644 index 000000000..dd33ab4c2 --- /dev/null +++ b/testing/tests/jira/PYMOL-317.py @@ -0,0 +1,39 @@ +''' +PYMOL-317 +can't select by atom type +''' + +import os +from pymol import cmd, testing, stored +import unittest + +@testing.requires('mmlibs') +@testing.requires('incentive') +@testing.requires('no_edu') +class TestPYMOL317(testing.PyMOLTestCase): + + def _testLabelByAtomType(self): + cmd.load(self.datafile('1oky.pdb.gz')) + cmd.remove("alt 'B'") + cmd.label('resn STU', 'text_type') + c3labels = [] + cmd.iterate("resn STU", "c3labels.append(label == 'C.3')", space=locals()) + self.assertEquals(sum(c3labels), 8) + + def testSelectByAtomType(self): + cmd.load(self.datafile('1oky.pdb.gz')) + cmd.remove("alt 'B'") + cmd.select('foo', "resn STU and text_type 'C.3'") + self.assertEquals(cmd.count_atoms('foo'), 8) + + # discrete object + cmd.delete('*') + cmd.load(self.datafile('ligs3d.sdf')) + self.assertTrue(cmd.count_discrete('*') > 0) + n = cmd.select('foo', "text_type 'C.3'") + self.assertEquals(n, 115) + + # only run label test if selection tests passed. Don't wnat + # more than one failing tests for builds with NO_MMLIBS + cmd.delete('*') + self._testLabelByAtomType() diff --git a/testing/tests/jira/PYMOL-3171.py b/testing/tests/jira/PYMOL-3171.py new file mode 100644 index 000000000..02d792ab5 --- /dev/null +++ b/testing/tests/jira/PYMOL-3171.py @@ -0,0 +1,30 @@ +from pymol import cmd, stored, testing + +@testing.requires_version('2.3') +class TestParserNesting(testing.PyMOLTestCase): + def test(self): + # basic + stored.x = [] + cmd.do( + 'cmd.do("' + ' stored.x.append(1);' + ' stored.x.append(2)' + '");' + 'stored.x.append(3)', + echo=0) + self.assertEqual(stored.x, [1, 2, 3]) + + # extra level of nesting + stored.x = [] + cmd.do( + 'cmd.do("' + ' stored.x.append(1);' + " cmd.do('" + ' stored.x.append(2);' + ' stored.x.append(3)' + " ');" + ' stored.x.append(4)' + '");' + 'stored.x.append(5)', + echo=0) + self.assertEqual(stored.x, [1, 2, 3, 4, 5]) diff --git a/testing/tests/jira/PYMOL-3209.py b/testing/tests/jira/PYMOL-3209.py new file mode 100644 index 000000000..cd99f4604 --- /dev/null +++ b/testing/tests/jira/PYMOL-3209.py @@ -0,0 +1,67 @@ +import os +from pymol import cmd, testing + +@testing.requires_version('2.4') +class TestMovieHiddenGroups(testing.PyMOLTestCase): + + def _load_example(self): + # object in hidden group + cmd.fragment('ile', 'm1') + cmd.fragment('his', 'm2') + cmd.group('g1', 'm1') + cmd.disable('g1') + + # testable styling + self.ambientOnly() + cmd.orient() + cmd.color('red', 'm1') + cmd.color('blue', 'm2') + cmd.show_as('spheres') + + def test_scenes(self): + self._load_example() + + cmd.scene('s1', 'store') + cmd.enable('g1') + cmd.scene('s2', 'store') + cmd.mset('1x4') + cmd.mview('store', 1, scene='s2') + cmd.mview('store', 4, scene='s1') + + with testing.mkdtemp() as tempdir: + # export + prefix = os.path.join(tempdir, 'frame') + cmd.mpng(prefix, width=100, height=100) + + img = self.get_imagearray(prefix + '0002.png') + self.assertImageHasColor('red', img) + self.assertImageHasColor('blue', img) + + img = self.get_imagearray(prefix + '0003.png') + self.assertImageHasNotColor('red', img) + self.assertImageHasColor('blue', img) + + def test_mdo(self): + self._load_example() + + cmd.mset('1x3') + cmd.mdo(1, 'disable m1') + cmd.mdo(2, 'enable m1') + cmd.mdo(3, 'enable g1') + + with testing.mkdtemp() as tempdir: + # export + prefix = os.path.join(tempdir, 'frame') + cmd.mpng(prefix, width=100, height=100) + + img = self.get_imagearray(prefix + '0001.png') + self.assertImageHasNotColor('red', img) + self.assertImageHasColor('blue', img) + + img = self.get_imagearray(prefix + '0002.png') + self.assertImageHasNotColor('red', img) + self.assertImageHasColor('blue', img) + + img = self.get_imagearray(prefix + '0003.png') + self.assertImageHasColor('red', img) + self.assertImageHasColor('blue', img) diff --git a/testing/tests/jira/PYMOL-3221.py b/testing/tests/jira/PYMOL-3221.py new file mode 100644 index 000000000..cf0b0cd19 --- /dev/null +++ b/testing/tests/jira/PYMOL-3221.py @@ -0,0 +1,56 @@ +''' +PYMOL-3221 +MAE ANISOU support +''' + +from pymol import cmd, testing + +v_pdbstr_anisou = ( + 'ATOM 1 N GLU A 114 24.832 -7.270 -5.728 1.00 33.91 N \n' + 'ANISOU 1 N GLU A 114 6968 3709 2207 -518 495 146 N \n' + 'ATOM 2 CA GLU A 114 25.839 -6.416 -5.102 1.00 33.68 C \n' + 'ATOM 3 CB GLU A 114 25.893 -5.047 -5.787 1.00 34.17 C \n' + 'ATOM 4 CG GLU A 114 26.342 -5.083 -7.241 1.00 38.31 C \n' + 'ANISOU 4 CG GLU A 114 7707 4148 2699 -531 590 255 C \n' + 'ATOM 5 CD GLU A 114 25.207 -5.382 -8.202 1.00 40.38 C \n' + 'ANISOU 5 CD GLU A 114 7970 4550 2823 -523 543 278 C \n' + 'TER \n' + 'END\n') + +v_pdbstr_rotated = ( + 'ATOM 1 N GLU A 114 26.964 -6.052 -5.274 1.00 33.91 N \n' + 'ANISOU 1 N GLU A 114 3700 2782 6402 -635 -1525 -432 N \n' + 'ATOM 2 CA GLU A 114 26.822 -5.036 -6.315 1.00 33.68 C \n' + 'ATOM 3 CB GLU A 114 25.355 -4.880 -6.726 1.00 34.17 C \n' + 'ATOM 4 CG GLU A 114 24.745 -6.113 -7.378 1.00 38.31 C \n' + 'ANISOU 4 CG GLU A 114 4106 3362 7086 -636 -1669 -513 C \n' + 'ATOM 5 CD GLU A 114 24.227 -7.119 -6.367 1.00 40.38 C \n' + 'ANISOU 5 CD GLU A 114 4393 3584 7366 -777 -1636 -513 C \n' + 'TER \n' + 'END\n') + +@testing.requires('incentive') +@testing.requires_version('2.3.1') +class Test3221(testing.PyMOLTestCase): + + def test(self): + cmd.read_pdbstr(v_pdbstr_anisou, 'm1') + + with testing.mktemp('.mae') as maefilename: + cmd.save(maefilename, 'm1') + cmd.delete('*') + cmd.load(maefilename, 'm1') + + self.assertEqual(cmd.get_pdbstr('m1'), v_pdbstr_anisou) + + cmd.read_pdbstr(v_pdbstr_rotated, 'm2') + cmd.align('m1', 'm2') + + with testing.mktemp('.mae') as maefilename: + cmd.save(maefilename, 'm1') + cmd.delete('*') + cmd.load(maefilename, 'm1') + + # Attention: Not sure if rotation is numerically stable across + # platforms. Fuzzy comparison might be needed. + self.assertEqual(cmd.get_pdbstr('m1'), v_pdbstr_rotated) diff --git a/testing/tests/jira/PYMOL-3225.py b/testing/tests/jira/PYMOL-3225.py new file mode 100644 index 000000000..c5cf413d2 --- /dev/null +++ b/testing/tests/jira/PYMOL-3225.py @@ -0,0 +1,17 @@ +''' +32bit saved PSE with negative atom flags (unsigned casted to signed) +''' + +from pymol import cmd, testing + +class Test3225(testing.PyMOLTestCase): + + @testing.foreach((32,), (64,)) + def test(self, bits): + cmd.load(self.datafile('AC-1744-{}bit.pse.gz'.format(bits))) + flags_list = [] + cmd.iterate( + 'name CA', + 'flags_list.append(flags & 0xFFFFFFFF)', + space=locals()) + self.assertEqual(flags_list, [0x88000040] * 2) diff --git a/testing/tests/jira/PYMOL-3231.py b/testing/tests/jira/PYMOL-3231.py new file mode 100644 index 000000000..ce376f314 --- /dev/null +++ b/testing/tests/jira/PYMOL-3231.py @@ -0,0 +1,41 @@ +''' +MAE export chain=" " +''' + +from pymol import cmd, testing + +@testing.requires('incentive') +class Test3231(testing.PyMOLTestCase): + + def _test(self, literal): + cmd.fragment('ala') + cmd.alter('all', 'chain=" "') # space + cmd.alter('index 1', 'chain=""') # empty + cmd.alter('index 2', "chain='\"'") # quote + cmd.alter('elem O', "name='O\"'") # quote + with testing.mktemp('.mae') as filename: + cmd.save(filename) + cmd.delete('*') + + if literal: + cmd.set('pdb_literal_names') + strip = lambda s: s + else: + strip = str.strip + + cmd.load(filename) + self.assertEqual(10, cmd.count_atoms()) + + atomnames = [] + cmd.iterate('all', 'atomnames.append(name)', space=locals()) + self.assertTrue(strip(' O" ') in atomnames) + self.assertTrue(strip(' N ') in atomnames) + self.assertTrue(strip('1HB ') in atomnames) + + @testing.requires_version('2.3.2') + def test(self): + self._test(False) + + @testing.requires_version('2.4') + def test_literal(self): + self._test(True) diff --git a/testing/tests/jira/PYMOL-3260.py b/testing/tests/jira/PYMOL-3260.py new file mode 100644 index 000000000..8dc321c8c --- /dev/null +++ b/testing/tests/jira/PYMOL-3260.py @@ -0,0 +1,37 @@ +''' +CCP4/MRC ORIGIN +''' + +from chempy import cpv +from pymol import cmd, testing + +EDGELENGTHS = (5.85, 5.85, 5.85) +ORIGINS = { + # only SKWTRN + "h2o-elf-skwtrn.ccp4": (1.2, 3.4, 5.6), + # NSTART and SKWTRN, additive + "h2o-elf-nstart-skwtrn.ccp4": (1.8, 3.85, 6.35), + # NSTART and ORIGIN, not additive (NSTART is ignored) + "h2o-elf-nstart-origin.mrc": (1.2, 3.4, 5.6), + # only NSTART (not ignored) + "h2o-elf-nstart.ccp4": (0.6, 0.45, 0.75), +} + +@testing.requires_version('2.4') +class Test3260(testing.PyMOLTestCase): + + @testing.foreach(*ORIGINS) + def test(self, filename): + cmd.load(self.datafile(filename), 'map') + + ori = ORIGINS[filename] + ext = [ori, cpv.add(ori, EDGELENGTHS)] + + self.assertArrayEqual(cmd.get_extent('map'), ext, delta=1e-3) + + with testing.mktemp('.map') as filename: + cmd.save(filename, 'map') + cmd.delete('*') + cmd.load(filename, 'map') + + self.assertArrayEqual(cmd.get_extent('map'), ext, delta=1e-3) diff --git a/testing/tests/jira/PYMOL-338.py b/testing/tests/jira/PYMOL-338.py new file mode 100644 index 000000000..080e5b7dc --- /dev/null +++ b/testing/tests/jira/PYMOL-338.py @@ -0,0 +1,43 @@ +''' +auto_show_classified +''' + +from pymol import cmd, CmdException, testing, stored + +n_total = 1435 +n_polymer = 1268 +n_organic = 48 +n_inorganic = 1 +n_solvent = 118 +n_org_inorg = n_organic + n_inorganic + +@testing.requires_version('1.8.1.0') +class TestPYMOL338(testing.PyMOLTestCase): + + @testing.foreach( + (0, 1, 0, 0, 0, 0, 0, n_total, n_total), + (1, 1, n_polymer, 0, n_organic, n_organic, n_inorganic, n_solvent, n_solvent), + (2, 1, n_polymer, 0, n_organic, n_organic, n_inorganic, n_total, n_total), + (3, 0, 0, n_polymer, 0, 0, 0, n_org_inorg, n_org_inorg), + ) + def testAutoShowClassified(self, asc, asl, + n_cartoon, + n_ribbon, + n_sticks, + n_nb_spheres, + n_spheres, + n_lines, + n_nonbonded): + cmd.set('auto_show_classified', asc) + cmd.set('auto_show_lines', asl) + cmd.set('auto_show_nonbonded', asl) + + cmd.load(self.datafile('1rx1.pdb')) + + self.assertEqual(cmd.count_atoms('rep lines'), n_lines) + self.assertEqual(cmd.count_atoms('rep nonbonded'), n_nonbonded) + + self.assertEqual(cmd.count_atoms('rep cartoon'), n_cartoon) + self.assertEqual(cmd.count_atoms('rep sticks'), n_sticks) + self.assertEqual(cmd.count_atoms('rep nb_spheres'), n_nb_spheres) + self.assertEqual(cmd.count_atoms('rep spheres'), n_spheres) diff --git a/testing/tests/jira/PYMOL-3485.py b/testing/tests/jira/PYMOL-3485.py new file mode 100644 index 000000000..65a71f51d --- /dev/null +++ b/testing/tests/jira/PYMOL-3485.py @@ -0,0 +1,34 @@ +''' +PYMOL-3485 Partial load of unique color settings +PYMOL-3486 Partial load of ramps +''' + +from pymol import cmd, testing + +@testing.requires_version('2.5') +class Test3485(testing.PyMOLTestCase): + + def test(self): + session1 = cmd.get_session() + + cmd.fragment('gly', 'm1') + cmd.ramp_new('ramp1', 'none') + cmd.set('surface_color', 'ramp1', '(m1)') + session2 = cmd.get_session() + + cColorExtCutoff = cmd.get_color_index('ramp1') + + cmd.set_session(session1) + cmd.ramp_new('ramp2', 'none') + + self.assertEqual(cmd.get_color_index('ramp1'), -1) + self.assertEqual(cmd.get_color_index('ramp2'), cColorExtCutoff) + + cmd.set_session(session2, partial=1) + + self.assertEqual(cmd.get_color_index('ramp1'), cColorExtCutoff - 1) + self.assertEqual(cmd.get_color_index('ramp2'), cColorExtCutoff) + + colors = set() + cmd.iterate('m1', 'colors.add(s.surface_color)', space=locals()) + self.assertEqual(list(colors), [cColorExtCutoff - 1]) diff --git a/testing/tests/jira/PYMOL-3487-data/session1.pze b/testing/tests/jira/PYMOL-3487-data/session1.pze new file mode 100644 index 000000000..1b0164497 Binary files /dev/null and b/testing/tests/jira/PYMOL-3487-data/session1.pze differ diff --git a/testing/tests/jira/PYMOL-3487-data/session2.pze b/testing/tests/jira/PYMOL-3487-data/session2.pze new file mode 100644 index 000000000..4035196b7 Binary files /dev/null and b/testing/tests/jira/PYMOL-3487-data/session2.pze differ diff --git a/testing/tests/jira/PYMOL-3487-data/session3.pze b/testing/tests/jira/PYMOL-3487-data/session3.pze new file mode 100644 index 000000000..14dfbf0b8 Binary files /dev/null and b/testing/tests/jira/PYMOL-3487-data/session3.pze differ diff --git a/testing/tests/jira/PYMOL-3487.py b/testing/tests/jira/PYMOL-3487.py new file mode 100644 index 000000000..f308606d9 --- /dev/null +++ b/testing/tests/jira/PYMOL-3487.py @@ -0,0 +1,113 @@ +""" +PYMOL-3487 Partial load of ramps +""" + +from os.path import join +from pymol import cmd, testing + +data_dir = "PYMOL-3487-data" + +@testing.requires_version("2.5") +class Test3487(testing.PyMOLTestCase): + + def _assert_colors(self, colors=['red', 'yellow']): + self.ambientOnly() + cmd.orient() + img = self.get_imagearray(width=100, height=100, ray=1) + for color in colors: + self.assertImageHasColor(color, img) + return img + + def test_order1(self): + cmd.load(join(data_dir, "session1.pze"), partial=1) + ramp1_index = cmd.get_color_index("ramp1") + cmd.load(join(data_dir, "session2.pze"), partial=1) + self.assertEqual(cmd.get_color_index("ramp1"), ramp1_index) + cmd.load(join(data_dir, "session3.pze"), partial=1) + self.assertEqual(cmd.get_color_index("ramp1"), ramp1_index) + self.assertEqual(cmd.get_session()["color_ext"], [ + ["ramp1", 1], + ["ramp2", 1], + ]) + self._assert_colors() + self.assertEqual(ramp1_index, -10) + ramp2_index = cmd.get_color_index("ramp2") + self.assertEqual(ramp2_index, -11) + + def test_order2(self): + cmd.load(join(data_dir, "session2.pze"), partial=1) + ramp1_index = cmd.get_color_index("ramp1") + cmd.load(join(data_dir, "session3.pze"), partial=1) + self.assertEqual(cmd.get_color_index("ramp1"), ramp1_index) + ramp2_index = cmd.get_color_index("ramp2") + cmd.load(join(data_dir, "session1.pze"), partial=1) + self.assertEqual(cmd.get_color_index("ramp1"), ramp1_index) + self.assertEqual(cmd.get_session()["color_ext"], [ + ["ramp1", 1], + ["ramp2", 1], + ]) + self._assert_colors() + self.assertEqual(ramp1_index, -10) + self.assertEqual(ramp2_index, -11) + + def test_order3(self): + cmd.load(join(data_dir, "session3.pze"), partial=1) + ramp2_index = cmd.get_color_index("ramp2") + cmd.load(join(data_dir, "session1.pze"), partial=1) + self.assertEqual(cmd.get_color_index("ramp2"), ramp2_index) + ramp1_index = cmd.get_color_index("ramp1") + cmd.load(join(data_dir, "session2.pze"), partial=1) + self.assertEqual(cmd.get_color_index("ramp1"), ramp1_index) + self.assertEqual(cmd.get_session()["color_ext"], [ + ["ramp1", 1], + ["ramp2", 1], + ]) + self._assert_colors() + self.assertEqual(ramp1_index, -10) + self.assertEqual(ramp2_index, -11) + + def test_overwrite_existing(self): + cmd.pseudoatom('existing1', pos=(1.4, 3.8, 0.0)) + cmd.pseudoatom('existing2', pos=(-1.0, 0.5, -0.1)) + cmd.ramp_new("ramp1", "existing1", [0, 10], ["green", "green"]) + ramp1_index = cmd.get_color_index("ramp1") + cmd.ramp_new("ramp3", "existing2", [0, 10], ["magenta", "magenta"]) + ramp3_index = cmd.get_color_index("ramp3") + self.assertEqual(cmd.get_color_index("ramp1"), ramp1_index) + self.assertNotEqual(ramp3_index, ramp1_index) + self.assertEqual(cmd.get_session()["color_ext"], [ + ["ramp1", 1], + ["ramp3", 1], + ]) + self.assertEqual(ramp1_index, -10) + self.assertEqual(ramp3_index, -11) + + cmd.show_as('surface', 'existing1 existing2') + cmd.set('surface_color', 'ramp1', 'existing2') + cmd.set('surface_color', 'ramp3', 'existing1') + cmd.disable('ramp*') + self._assert_colors(['green', 'magenta']) + + cmd.load(join(data_dir, "session1.pze"), partial=1) + cmd.load(join(data_dir, "session2.pze"), partial=1) + cmd.load(join(data_dir, "session3.pze"), partial=1) + self.assertEqual(cmd.get_color_index("ramp1"), ramp1_index) + self.assertEqual(cmd.get_color_index("ramp3"), ramp3_index) + self.assertEqual(cmd.get_session()["color_ext"], [ + ["ramp1", 1], + ["ramp3", 1], + ["ramp2", 1], + ]) + ramp2_index = cmd.get_color_index("ramp2") + self.assertEqual(ramp1_index, -10) + self.assertEqual(ramp3_index, -11) + self.assertEqual(ramp2_index, -12) + + cmd.recolor() + img = self._assert_colors(['red', 'yellow', 'magenta']) + self.assertImageHasNotColor('green', img) + + self.assertEqual(cmd.get_setting_int("surface_color", "mol1"), ramp1_index) + self.assertEqual(cmd.get_setting_int("surface_color", "mol2"), ramp2_index) + self.assertEqual(cmd.get_setting_int("surface_color", "existing1"), ramp3_index) + self.assertEqual(cmd.get_setting_int("surface_color", "existing2"), ramp1_index) diff --git a/testing/tests/jira/PYMOL-3494-ray_color_ramps-0.png b/testing/tests/jira/PYMOL-3494-ray_color_ramps-0.png new file mode 100644 index 000000000..96ffa9e97 Binary files /dev/null and b/testing/tests/jira/PYMOL-3494-ray_color_ramps-0.png differ diff --git a/testing/tests/jira/PYMOL-3494-ray_color_ramps-1.png b/testing/tests/jira/PYMOL-3494-ray_color_ramps-1.png new file mode 100644 index 000000000..3d11b9b7b Binary files /dev/null and b/testing/tests/jira/PYMOL-3494-ray_color_ramps-1.png differ diff --git a/testing/tests/jira/PYMOL-3494.py b/testing/tests/jira/PYMOL-3494.py new file mode 100644 index 000000000..39e62374d --- /dev/null +++ b/testing/tests/jira/PYMOL-3494.py @@ -0,0 +1,57 @@ +''' +ray_color_ramps regression in 2.4 +''' + +from pymol import cmd, testing + +class Test3494(testing.PyMOLTestCase): + def test(self): + cmd.fragment("gly", "m1") + cmd.color('blue') + cmd.color('yellow', 'elem C+O') + cmd.set("gaussian_resolution", 3.0) + cmd.set("gaussian_b_floor", 40) + cmd.map_new("map", "gaussian", 2.0, "m1", 5.0) + cmd.isosurface("isosurf", "map", 1.0) + cmd.ramp_new("ramp", "m1", [0, 5], ["atomic", "atomic"]) + cmd.color("ramp", "isosurf") + cmd.disable("*") + cmd.enable("isosurf") + + cmd.set_view((\ + 0.696023464, 0.704662204, 0.137847140,\ + -0.434485614, 0.260496944, 0.862185299,\ + 0.571640551, -0.659994185, 0.487477839,\ + -0.000000065, -0.000000011, -22.690608978,\ + 0.078630894, -0.295513719, 0.061826922,\ + 17.590608597, 27.790609360, -20.000000000 )) + + self.ambientOnly() + + # PyMOL 2.4 has >3000 mismatch pixels + # The 312 pixels are outline pixels (ffast-math differences?) + # Delta=1 needed for older builds to pass (ffast-math differences?) + + cmd.set("ray_color_ramps", 0) + img = self.get_imagearray(width=100, height=100, ray=1) + + # Test is not compatible with different isosurface_algorithm settings + # self.assertImageEqual("PYMOL-3494-ray_color_ramps-0.png", img, delta=1) + + # 258 colors observed in gradient + self.assertTrue(self.imageCountColors(img) > 250) + + cmd.set("ray_color_ramps", 1) + img = self.get_imagearray(width=100, height=100, ray=1) + + # Test is not compatible with different isosurface_algorithm settings + # self.assertImageEqual("PYMOL-3494-ray_color_ramps-1.png", img, delta=1, count=312) + + # 2 discrete colors + 1 background color + self.assertEqual(self.imageCountColors(img), 3) + + @testing.foreach(1, 2) + @testing.requires_version('2.5') + def testIsosurfaceAlgorithm(self, isosurface_algorithm): + cmd.set("isosurface_algorithm", isosurface_algorithm) + self.test() diff --git a/testing/tests/jira/PYMOL-365.py b/testing/tests/jira/PYMOL-365.py new file mode 100644 index 000000000..3f9bb3d57 --- /dev/null +++ b/testing/tests/jira/PYMOL-365.py @@ -0,0 +1,15 @@ +''' +ray+png in batch mode did ray trace twice +''' + +from pymol import cmd, testing, stored + +class Test365(testing.PyMOLTestCase): + + def test(self): + cmd.fragment('ala') + cmd.ray(100, 100) + img = self.get_imagearray() # cmd.png without optional arguments + + # bug was: ray tracing twice, second time would not be 100x100 + self.assertEqual(img.shape[:2], (100,100)) diff --git a/testing/tests/jira/PYMOL-757.py b/testing/tests/jira/PYMOL-757.py new file mode 100644 index 000000000..385842dc0 --- /dev/null +++ b/testing/tests/jira/PYMOL-757.py @@ -0,0 +1,28 @@ +''' +Regression test for PYMOL-757 +Certain mouse actions in edit mode cause objects to be ungrouped +''' + +from pymol import cmd, testing +from pymol.wizard import Wizard + +class MockWizard(Wizard): + def get_event_mask(self): + return Wizard.event_mask_dirty + def do_dirty(self): + cmd.select('s1', 'none') + cmd.delete('s1') + +class Test757(testing.PyMOLTestCase): + + @testing.requires('gui') + def testDirtyDelete(self): + cmd.pseudoatom('m1') + cmd.pseudoatom('m2') + cmd.group('g1', 'm1 m2') + cmd.set_wizard(MockWizard()) + + cmd.draw() + + v = cmd.get_object_list('(g1)') + self.assertEqual(v, ['m1', 'm2']) diff --git a/testing/tests/jira/PYMOL-771-example.mae.gz b/testing/tests/jira/PYMOL-771-example.mae.gz new file mode 100644 index 000000000..7b19aa461 Binary files /dev/null and b/testing/tests/jira/PYMOL-771-example.mae.gz differ diff --git a/testing/tests/jira/PYMOL-771.py b/testing/tests/jira/PYMOL-771.py new file mode 100644 index 000000000..210ae4e0b --- /dev/null +++ b/testing/tests/jira/PYMOL-771.py @@ -0,0 +1,22 @@ +''' +Regression test for PYMOL-771 +group_auto_mode setting is not applied when loading a maestro structure file +''' + +from pymol import cmd, testing + +@testing.requires('incentive') +class Test771(testing.PyMOLTestCase): + + def testMAEName(self): + import gzip + from epymol import mae + + name = 'a.b.c' + filename = 'PYMOL-771-example.mae.gz' + contents = gzip.open(filename).read() + + mae.read_maestr(contents, name) + + v = cmd.get_object_list() + self.assertEqual(v, [name]) diff --git a/testing/tests/jira/PYMOL-772-example.pse.gz b/testing/tests/jira/PYMOL-772-example.pse.gz new file mode 100644 index 000000000..84b7fe45a Binary files /dev/null and b/testing/tests/jira/PYMOL-772-example.pse.gz differ diff --git a/testing/tests/jira/PYMOL-772.py b/testing/tests/jira/PYMOL-772.py new file mode 100644 index 000000000..8436f0466 --- /dev/null +++ b/testing/tests/jira/PYMOL-772.py @@ -0,0 +1,44 @@ +''' +Regression test for PYMOL-772 +partial load of PSE file duplicates groups with identical name +''' + +import unittest +from pymol import cmd, testing + +class Test772(testing.PyMOLTestCase): + + v_ref = ['m1', 'm2', 'g1'] + + def _load_session_twice(self): + cmd.load('PYMOL-772-example.pse.gz', partial=1) + cmd.load('PYMOL-772-example.pse.gz', partial=1) + + def testDoNotDuplicateGroup(self): + cmd.pseudoatom('m3') + cmd.group('g1', 'm3') + cmd.load('PYMOL-772-example.pse.gz', partial=1) + + v = cmd.get_names() + self.assertEqual(v, ['m3', 'g1', 'm1', 'm2']) + + @unittest.skip("alter not implemented yet") + def testAppend(self): + cmd.set('auto_rename_duplicate_objects', 0) + + self._load_session_twice() + + v = cmd.get_names() + self.assertEqual(v, self.v_ref) + + def testRename(self): + cmd.set('auto_rename_duplicate_objects', 1) + + self._load_session_twice() + + v = cmd.get_names() + v_ref = self.v_ref + [n + '_2' for n in self.v_ref + if not n.startswith('g')] + self.assertEqual(v, v_ref) + +# vi:nowrap diff --git a/testing/tests/jira/PYMOL-802.py b/testing/tests/jira/PYMOL-802.py new file mode 100644 index 000000000..80e41b575 --- /dev/null +++ b/testing/tests/jira/PYMOL-802.py @@ -0,0 +1,29 @@ +''' +PYMOL-802 +Ray tracing is broken in 1.6.0 + +Solution: for edge sampling, if opaque background and result pixel + is not opaque, fill it in with the background color by interpolating + rgb values and setting alpha to 1 + +Test: as many combinations of settings for ray tracing to make sure alpha is correctly + set in all pixels +''' + +import os +from pymol import cmd, CmdException, testing, stored + +class TestPYMOL802(testing.PyMOLTestCase): + + @testing.foreach((-1,'on',True), (1,'on',True), (0,'on',False), (-1,'off',False)) + def test802(self, ray_opaque_background, opaque_background, trans_check): + cmd.load(self.datafile('1oky.pdb.gz')) + cmd.hide() + cmd.show('cartoon') + cmd.set('ray_opaque_background', ray_opaque_background) + cmd.set('opaque_background', opaque_background) + if trans_check: + self.assertImageHasNoTransparency(self.get_imagearray(width=100, height=100, ray=1)) + else: + self.assertImageHasTransparency(self.get_imagearray(width=100, height=100, ray=1)) + diff --git a/testing/tests/jira/PYMOL-829.py b/testing/tests/jira/PYMOL-829.py new file mode 100644 index 000000000..a1944bf87 --- /dev/null +++ b/testing/tests/jira/PYMOL-829.py @@ -0,0 +1,39 @@ +''' +Regression test for PYMOL-829 +setting angle_color does not invalidate existing angles that should get color changed +''' + +import unittest +from pymol import cmd, testing + +@testing.requires('gui') +class Test829(testing.PyMOLTestCase): + + def testAngleColor(self): + cmd.fragment('ala') + cmd.color('blue') + cmd.angle('ang01', 'index 8', 'index 5', 'index 2') + cmd.hide('label') + cmd.set('fog', '0') + cmd.set('ambient', '1') + cmd.set('angle_color', 'red') + cmd.set('dash_gap', '0') + cmd.zoom() + #need to check to make sure screen image has red in it + img_array = self.get_imagearray(width=100, height=100, ray=0) + self.assertImageHasColor('red', img_array, delta=[10,0,0]) + + def testDihedralColor(self): + cmd.fragment('ala') + cmd.color('blue') + cmd.dihedral('dih01', 'index 8', 'index 5', 'index 2', 'index 1') + cmd.hide('label') + cmd.set('fog', '0') + cmd.set('ambient', '1') + cmd.set('dihedral_color', 'red') + cmd.zoom() + + #need to check to make sure screen image has red in it + img_array = self.get_imagearray(width=100, height=100, ray=0) + self.assertImageHasColor('red', img_array) + diff --git a/testing/tests/jira/PYMOL-833.py b/testing/tests/jira/PYMOL-833.py new file mode 100644 index 000000000..fececace4 --- /dev/null +++ b/testing/tests/jira/PYMOL-833.py @@ -0,0 +1,38 @@ +''' +PYMOL-833 +png file gets not written instantly if width/height arguments given +''' + +import os +from pymol import cmd, testing, stored +import threading +import unittest + +class TestPYMOL833(testing.PyMOLTestCase): + + def _pngExistsAsync(self, filename, sync_in_thread): + cmd.png(filename, width=100, height=100, ray=0) + cmd.draw() + if sync_in_thread: + cmd.sync() + + @testing.foreach( (True, False), (False, True), (False, False) ) + @unittest.skip("PYMOL-833 is outstanding") + def testPngExists(self, sync_in_main_thread, sync_in_thread): + ''' + Save a PNG image with width/height specified and + check if the file exists. a valid workaround would + be to call sync(), but if sync() is called inside the + thread, then it still doesnt work. ideally we shouldnt + need to call sync() at all, the png call should just do + it + ''' + cmd.pseudoatom('m1') + cmd.show('spheres') + with testing.mktemp('.png') as filename: + th = threading.Thread(target=self._pngExistsAsync, args=[filename, sync_in_thread]) + th.start() + th.join() + if sync_in_main_thread: + cmd.sync() + self.assertTrue(os.path.exists(filename), 'png file not written') diff --git a/testing/tests/jira/PYMOL-834.py b/testing/tests/jira/PYMOL-834.py new file mode 100644 index 000000000..58114b5c6 --- /dev/null +++ b/testing/tests/jira/PYMOL-834.py @@ -0,0 +1,26 @@ +''' +PYMOL-834 +Invalid list evaluation causes stack trace and function doesn't run + +Solution: raise CmdException, which is handled quiet by PyMOL +''' + +import os +from pymol import cmd, CmdException, testing, stored + +class TestPYMOL834(testing.PyMOLTestCase): + + def _load_data(self): + cmd.fragment('ala', 'm1') + cmd.map_new('foo_map', 'gaussian', 1.0) + + def _ramp_new(self): + cmd.ramp_new('foo_ramp', 'foo_map', '[red, white, blue, green]') + + def test834(self): + ''' + Save a PNG image with width/height specified and + check if the file exists. + ''' + self._load_data() + self.assertRaises(CmdException, self._ramp_new) diff --git a/testing/tests/performance/async_builds.py b/testing/tests/performance/async_builds.py new file mode 100644 index 000000000..19ced2ab5 --- /dev/null +++ b/testing/tests/performance/async_builds.py @@ -0,0 +1,30 @@ +''' +Testing setting/getting properties for different types +''' + +import random +import unittest +from pymol import cmd, testing + +max_threads = cmd.get_setting_int('max_threads') + +@testing.requires('gui', 'no_run_all', 'multicore') +class TestAsyncBuilds(testing.PyMOLTestCase): + + @testing.foreach.product(['surface', 'cartoon'], [0, 1]) + def testAsyncBuilds(self, rep, async_builds): + target = "1aon" + if async_builds: + msg = '%s cpus' % max_threads + else: + msg = '1 cpu' + cmd.set("async_builds", async_builds) + + cmd.load(self.datafile('1aon.pdb.gz'), target) + for x in cmd.get_chains(): + cmd.create("Chain_%s" % x, target + " & c. " + x) + cmd.delete(target) + + with self.timing('%s' % msg): + cmd.show_as(rep) + cmd.draw() diff --git a/testing/tests/performance/fab.py b/testing/tests/performance/fab.py new file mode 100644 index 000000000..6d122c975 --- /dev/null +++ b/testing/tests/performance/fab.py @@ -0,0 +1,7 @@ +from pymol import cmd, testing, stored + +class StressFab(testing.PyMOLTestCase): + + def test(self): + with self.timing(max=0.1): + cmd.fab('AAAA') diff --git a/testing/tests/performance/iterate.py b/testing/tests/performance/iterate.py new file mode 100644 index 000000000..2c7138493 --- /dev/null +++ b/testing/tests/performance/iterate.py @@ -0,0 +1,31 @@ +''' +Stress testing for iterate/alter +''' + +from pymol import cmd, testing, stored + +class StressIterateAlter(testing.PyMOLTestCase): + + def load_big_example_multistate(self): + # 4434 atoms in 61 states (270474 atoms) + cmd.load(self.datafile('2cas.pdb.gz')) + cmd.load(self.datafile('2cas.dcd')) + + def testAlterState(self): + self.load_big_example_multistate() + + v_count = cmd.count_atoms() * cmd.count_states() + assert v_count > 10**5 + + xyz = [] + with self.timing('i', 5.0): + cmd.iterate_state(0, 'all', 'xyz.append((x,y,z))', space=locals()) + + self.assertEqual(v_count, len(xyz)) + + with self.timing('a', 5.0): + cmd.alter_state(0, 'all', '(x,y,z) = next(xyz_rev)', + space={'xyz_rev': reversed(xyz), 'next': next}) + + cmd.iterate_state(0, 'last all', 'stored.xyz = (x,y,z)') + self.assertEqual(stored.xyz, xyz[0]) diff --git a/testing/tests/performance/pdbloading.py b/testing/tests/performance/pdbloading.py new file mode 100644 index 000000000..0c4e8c27d --- /dev/null +++ b/testing/tests/performance/pdbloading.py @@ -0,0 +1,19 @@ +''' +Stress testing for pdb loading +''' + +from __future__ import print_function + +import time +from pymol import cmd, testing, stored + +@testing.requires('no_run_all') +class StressPDBLoading(testing.PyMOLTestCase): + @testing.foreach('1rx1.pdb', '1aon.pdb.gz') + def testPDBLoad(self, dfile): + tm = [] + for i in range(1, 100): + start = time.time() + cmd.load(self.datafile(dfile)) + tm.append(time.time() - start) + print("min time('", dfile, "')=", min(tm)) diff --git a/testing/tests/performance/shaders.py b/testing/tests/performance/shaders.py new file mode 100644 index 000000000..f8aa0aa9d --- /dev/null +++ b/testing/tests/performance/shaders.py @@ -0,0 +1,31 @@ +import os +import pymol +from pymol import cmd, testing, stored + +@testing.requires("no_run_all", "gui") +class StressShaders(testing.PyMOLTestCase): + + def _setup_movie(self, rep): + cmd.load(self.datafile('1aon.pdb.gz')) + cmd.show_as(rep) + cmd.orient() + cmd.mset('1x100') + pymol.movie.roll(1, cmd.count_frames(), 0, 'y') + + @testing.foreach( + (0, 0), + (0, 0, "surface"), + (1, 0), + (1, 0, "surface"), + (1, 1), + ) + def test(self, use_shaders, cgo_shader_ub, rep="cartoon"): + self._setup_movie(rep) + + cmd.set("use_shaders", use_shaders) + cmd.set("cgo_shader_ub_color", cgo_shader_ub) + cmd.set("cgo_shader_ub_flags", cgo_shader_ub) + cmd.set("cgo_shader_ub_normal", cgo_shader_ub) + + with testing.mkdtemp() as tempdir, self.timing(): + cmd.mpng(os.path.join(tempdir, "f")) diff --git a/testing/tests/performance/shortcut.py b/testing/tests/performance/shortcut.py new file mode 100644 index 000000000..8d5c0fe74 --- /dev/null +++ b/testing/tests/performance/shortcut.py @@ -0,0 +1,14 @@ +import pymol +from pymol import cmd, testing, stored + +class StressShortcut(testing.PyMOLTestCase): + + @testing.requires('no_run_all') + def testShortcutTiming(self): + names = pymol.setting.get_name_list() + colors = [c[0] for c in cmd.get_color_indices(0)] + + with self.timing(): + sc = cmd.Shortcut(names) + sc = cmd.Shortcut(cmd.kw_list) + sc = cmd.Shortcut(colors) diff --git a/testing/tests/properties/CID_6830.sdf b/testing/tests/properties/CID_6830.sdf new file mode 100644 index 000000000..2be1c529c --- /dev/null +++ b/testing/tests/properties/CID_6830.sdf @@ -0,0 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donor +1 22 donor +1 4 acceptor +1 5 acceptor +1 5 donor +1 6 acceptor +1 6 donor +1 9 acceptor +3 18 20 29 cation +4 3 15 16 17 anion +5 18 20 28 29 30 rings +5 4 23 24 25 26 rings +6 19 21 28 30 31 32 rings + +> +32 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +6 + +> +00001AAE00000001 + +> +2.2997 + +> +106.876 + +> +12539773 59 17896309393418006337 +12553582 1 17909825771182910880 +13642711 20 18267281197651349934 +17921350 177 17906163310872880493 +19026451 147 17610098639506108999 +19319366 153 18336828580994112503 +19930381 70 18340477864429544435 +20600515 1 17112198177680161999 +20764821 26 17835510536159866032 +21634736 98 18337388339697220736 +238 59 17986978304398235468 +35225 105 17624671485084383751 +4409770 3 17403176998331922224 + +> +563.02 +7.17 +5.23 +2.58 +3.77 +0.8 +-1.23 +-2.07 +-2.47 +-3.78 +0.94 +2.56 +0.98 +-2.29 + +> +1151.922 + +> +327.6 + +> +2 +5 +10 + +$$$$ diff --git a/testing/tests/properties/mae_io.py b/testing/tests/properties/mae_io.py new file mode 100644 index 000000000..60a4dd8c8 --- /dev/null +++ b/testing/tests/properties/mae_io.py @@ -0,0 +1,65 @@ +from pymol import cmd, testing + +@testing.requires_version('2.2') +@testing.requires('properties') +class TestMaePropertiesIO(testing.PyMOLTestCase): + def test(self): + cmd.fragment('gly') + + # atom properties + cmd.alter('index 2-4', 'p.r_custom_indexhalve = index / 2.0') + cmd.alter('index 3-5', 'p.neg_index = -index') + cmd.alter('elem C', 'p["spaced resn name"] = resn + " " + name') + + # object properties + objprops = [ + ('first', 'Max'), + ('last', 'Mustermann'), + ('full name', 'Max Mustermann'), + ('quoted "name"', 'Max "Mustermann"'), + ] + for (key, value) in objprops: + cmd.set_property(key, value) + + # save/load round-trip + with testing.mktemp('.mae') as filename: + cmd.save(filename) + cmd.delete('*') + cmd.set('load_object_props_default', '*') + cmd.set('load_atom_props_default', '*') + cmd.load(filename, 'm1') + + # type conversions + cmd.alter('m1', 'p.neg_index = int(p.s_pymol_neg_index or 0)') + + # atom properties + self.assertEqual(2, cmd.count_atoms('p.neg_index < -3')) + self.assertEqual(2, cmd.count_atoms('p.r_custom_indexhalve > 1.0')) + + # changed in 2.3.1: undefined (<>) -> None + resnname = set() + cmd.iterate('m1', 'resnname.add(p["s_pymol_spaced resn name"] or "")', space=locals()) + self.assertEqual(resnname, set(['GLY C', 'GLY CA', ''])) + + # object properties + for (key, value) in objprops: + self.assertEqual(cmd.get_property('s_pymol_' + key, 'm1'), value) + + @testing.requires_version('2.3.1') + def test_undefined(self): + cmd.fragment('gly') + cmd.alter('name C', 'p["s_p_foo"] = "bar"') + cmd.alter('name N', 'p["r_p_bar"] = 1.234') + + # save/load round-trip + with testing.mktemp('.mae') as filename: + cmd.save(filename) + cmd.delete('*') + cmd.load(filename, 'm1') + + myprops = {} + cmd.iterate('all', 'myprops[name] = (p.s_p_foo, p.r_p_bar)', space=locals()) + + self.assertEqual(myprops['O'], (None, None)) + self.assertEqual(myprops['C'], ("bar", None)) + self.assertEqual(myprops['N'], (None, 1.234)) diff --git a/testing/tests/properties/test_atom_props.py b/testing/tests/properties/test_atom_props.py new file mode 100644 index 000000000..b4dae1780 --- /dev/null +++ b/testing/tests/properties/test_atom_props.py @@ -0,0 +1,125 @@ + +''' +Testing atom properties for simple getting/setting and loading from sdf and mae files +''' + +import unittest +from pymol import cmd, testing, stored + +@testing.requires('properties') +class TestAtomProperties(testing.PyMOLTestCase): + + def testSetNoAtomProperty(self): + try: + cmd.set_atom_property('test_prop', 1, "index 1") + except: + self.assertEqual(False, True) + pass + + @testing.foreach('1molecule.mae') + def testLoadNoProperties(self, molfilename): + cmd.set('load_object_props_default', '') + cmd.load(self.datafile(molfilename), 'test') + objs = cmd.get_object_list() + for obj in objs: + prop_list= cmd.get_property_list(obj) + self.assertEquals(prop_list, None) + + @testing.foreach('1molecule.mae') + def testLoadNoAtomProperties(self, molfilename): + cmd.set('load_atom_props_default', '') + cmd.load(self.datafile(molfilename), 'test', object_props='*') + objs = cmd.get_object_list() + for obj in objs: + stored.prop_lookup = {} + self.assertEquals(cmd.count_atoms(obj) > 0, True) + cmd.iterate(obj, "stored.prop_lookup[index-1] = properties.all") + for i in stored.prop_lookup.keys(): + self.assertEquals(len(stored.prop_lookup[i]), 0) + + @testing.foreach('1molecule.mae', '1d_smiles.mae') + def testMAEchempy(self, molfilename): + cmd.load(self.datafile(molfilename), 'test', object_props='*', atom_props='*') + objs = cmd.get_object_list() + for obj in objs: + idxToVal = {} + natoms = cmd.count_atoms(obj) + for i in range(natoms): + idxToVal[i+1] = i*10 + cmd.set_atom_property('test_prop', i*10, "index %d and %s" % (i+1, obj)) + model = cmd.get_model(obj) + + # test to make sure the properties that exist are the same + prop_list= cmd.get_property_list(obj) + mol_prop_list = [x[0] for x in model.molecule_properties] + self.assertEqual(set(prop_list), set(mol_prop_list)) + + # need to test whether the values are the same + for prop, val in model.molecule_properties: + propval = cmd.get_property(prop, obj) + self.assertEqual(propval, val) + + self.assertEqual(natoms, len(model.atom)) + + # need to test values of all atom properties, including the ones that were set above + stored.prop_lookup = {} + cmd.iterate(obj, "stored.prop_lookup[index-1] = properties.all") + idx = 0 + for at in model.atom: + for prop in at.atom_properties.keys(): + val = at.atom_properties[prop] + self.assertEqual(val, stored.prop_lookup[idx][prop]) + idx += 1 + + def testMAEsaveLoadSessionsWithAtomProperties(self, binary_dump=False): + cmd.set('pse_binary_dump', binary_dump) + cmd.load(self.datafile('1molecule.mae'), '1molecule', atom_props='*') + allpropdata = {} + objs = cmd.get_object_list() + stored.prop_lookup = {} + for obj in objs: + stored.prop_lookup[obj] = {} + cmd.iterate(obj, "stored.prop_lookup['%s'][index-1] = properties.all" % obj) + prop_lookup = stored.prop_lookup + with testing.mktemp('.pse') as psefilename: + cmd.save(psefilename) + cmd.load(psefilename) + stored.prop_lookup = {} + for obj in objs: + stored.prop_lookup[obj] = {} + cmd.iterate(obj, "stored.prop_lookup['%s'][index-1] = properties.all" % obj) + #test to make sure the properties are exactly the same from the saved session as the loaded session + self.assertEqual(prop_lookup, stored.prop_lookup) + + @testing.requires_version('2.4') + def testMAEsaveLoadSessionsWithAtomPropertiesBinaryDump(self): + cmd.set('pse_export_version', 2.4) + self.testMAEsaveLoadSessionsWithAtomProperties(True) + + @testing.requires_version('1.8.0.7') + def testDel(self): + cmd.pseudoatom('m1') + + stored.keys = [] + cmd.alter('all', 'p.foo = 123') + cmd.alter('all', 'p.bar = "Hello World"') + cmd.iterate('all', 'stored.keys = list(sorted(p.all))') + self.assertEqual(stored.keys, ['bar', 'foo']) + + stored.keys = [] + cmd.alter('all', "del p['foo']") + cmd.iterate('all', 'stored.keys = list(sorted(p.all))') + self.assertEqual(stored.keys, ['bar']) + + stored.keys = [] + cmd.alter('all', "p.bar = None") + cmd.iterate('all', 'stored.keys = list(sorted(p.all))') + self.assertEqual(stored.keys, []) + + # object-level + cmd.set_property('bla', 456, 'm1') + stored.keys = cmd.get_property_list('m1') + self.assertEqual(stored.keys, ['bla']) + cmd.set_property('bla', None, 'm1') + stored.keys = cmd.get_property_list('m1') + self.assertEqual(stored.keys, []) diff --git a/testing/tests/properties/test_copy_props.py b/testing/tests/properties/test_copy_props.py new file mode 100644 index 000000000..15e4818ce --- /dev/null +++ b/testing/tests/properties/test_copy_props.py @@ -0,0 +1,38 @@ + +''' +Testing atom properties for simple getting/setting and loading from sdf and mae files +''' + +import unittest +from pymol import cmd, testing, stored + +@testing.requires('properties') +class TestCopyProperties(testing.PyMOLTestCase): + + def testCopyObjectProperties(self): + cmd.load(self.datafile('1molecule.mae'), 'test', object_props='*') + objs = cmd.get_object_list() + for obj in objs: + obj_copy = '%s_copy' % obj + cmd.create(obj_copy, obj, copy_properties=True) + props1 = cmd.get_property_list(obj) + props2 = cmd.get_property_list(obj_copy) + self.assertEqual(set(props1), set(props2)) + for prop in props1: + prop1 = cmd.get_property(prop, obj) + prop2 = cmd.get_property(prop, obj_copy) + self.assertEqual(prop1, prop2) + + def testCopyAtomProperties(self): + cmd.load(self.datafile('1molecule.mae'), 'test', object_props='*', atom_props='*') + objs = cmd.get_object_list() + for obj in objs: + obj_copy = '%s_copy' % obj + cmd.create(obj_copy, obj, copy_properties=True) + + stored.proplookup1 = {} + cmd.iterate(obj, 'stored.proplookup1[index] = property') + stored.proplookup2 = {} + cmd.iterate(obj_copy, 'stored.proplookup2[index] = property') + self.assertEqual(stored.proplookup1, stored.proplookup2) + diff --git a/testing/tests/properties/test_select.py b/testing/tests/properties/test_select.py new file mode 100644 index 000000000..411e2a6ba --- /dev/null +++ b/testing/tests/properties/test_select.py @@ -0,0 +1,69 @@ +''' +Testing selection by properties +''' + +import unittest +from pymol import cmd, testing + +@testing.requires('properties') +class TestProperties(testing.PyMOLTestCase): + def testNumeric(self): + cmd.fragment('ala') + cmd.alter_state(1, 'all', 'p.x, p.y, p.index = x, y, index') + cmd.select('sele_p_x', 'p.x < 0') + cmd.select('sele_p_y', 'p.y > 0') + cmd.select('sele_p_i', 'p.index = 3') + cmd.select('sele_x', 'x < 0.0') + cmd.select('sele_y', 'y > 0.0') + cmd.select('sele_i', 'index 3') + counts = [ + cmd.count_atoms('sele_p_x'), + cmd.count_atoms('sele_x'), + cmd.count_atoms('sele_x & sele_p_x'), + ] + self.assertEqual(counts[0], 8) + self.assertEqual(counts[0], counts[1]) + self.assertEqual(counts[0], counts[2]) + counts = [ + cmd.count_atoms('sele_p_y'), + cmd.count_atoms('sele_y'), + cmd.count_atoms('sele_y & sele_p_y'), + ] + self.assertEqual(counts[0], 6) + self.assertEqual(counts[0], counts[1]) + self.assertEqual(counts[0], counts[2]) + counts = [ + cmd.count_atoms('sele_i'), + cmd.count_atoms('sele_p_i'), + cmd.count_atoms('sele_i & sele_p_i'), + ] + self.assertEqual(counts[0], 1) + self.assertEqual(counts[0], counts[1]) + self.assertEqual(counts[0], counts[2]) + + def testString(self): + cmd.fragment('ala') + cmd.alter('all', 'p.name = name') + cmd.select('sele_p_x', 'p.name in C+N+O') + cmd.select('sele_x', 'name C+N+O') + counts = [ + cmd.count_atoms('sele_p_x'), + cmd.count_atoms('sele_x'), + cmd.count_atoms('sele_x & sele_p_x'), + ] + self.assertEqual(counts[0], 3) + self.assertEqual(counts[0], counts[1]) + self.assertEqual(counts[0], counts[2]) + + def testCast(self): + cmd.fragment('ala') + cmd.alter('all', 'p.s, p.index = "10e0", index') + cmd.alter('index 2+3', 'p.s = "30e0"') + cmd.select('sele_p_s', 'p.s > 20') + cmd.select('sele_p_i', 'p.index in 2+3') + counts = [ + cmd.count_atoms('sele_p_s'), + cmd.count_atoms('sele_p_i'), + ] + self.assertEqual(counts[0], 2) + self.assertEqual(counts[1], 2) diff --git a/testing/tests/properties/test_simple.py b/testing/tests/properties/test_simple.py new file mode 100644 index 000000000..39c89df8e --- /dev/null +++ b/testing/tests/properties/test_simple.py @@ -0,0 +1,172 @@ + +''' +Testing properties for simple getting/setting and loading from sdf and mae files +''' + +import unittest +from pymol import cmd, testing + +@testing.requires('properties') +class TestProperties(testing.PyMOLTestCase): + + # test loading MAE files with no properties (default) + def testMAEloadNoProperties(self): + cmd.load(self.datafile('1d_smiles.mae'), '1d_smiles') + objs = cmd.get_object_list() + for obj in objs: + props = cmd.get_property('', obj) + self.assertIsNone(props) + + # test loading MAE files with all properties + def testMAEloadAllProperties(self): + cmd.load(self.datafile('1d_smiles.mae'), '1d_smiles', object_props='*') + objs = cmd.get_object_list() + for obj in objs: + props = cmd.get_property_list(obj) + self.assertIsNotNone(props) + + # test loading MAE files with some properties listed + def testMAEloadSomeProperties(self): + props = ['s_knime_origin_file_name', 's_knime_origin_hostname'] + cmd.load(self.datafile('1d_smiles.mae'), '1d_smiles', object_props=' '.join(props)) + objs = cmd.get_object_list() + for obj in objs: + allprops = cmd.get_property_list(obj) + self.assertEqual(len(props), len(allprops)) + + # test loading MAE files with some properties listed that do not exist + def testMAEloadSomePropertiesDontExist(self): + props = ['s_knime_origin_file_name', 's_knime_origin_hostname', 'dontexist'] + cmd.load(self.datafile('1d_smiles.mae'), '1d_smiles', object_props=' '.join(props)) + objs = cmd.get_object_list() + for obj in objs: + allprops = cmd.get_property_list(obj) + self.assertIsNotNone(allprops) + + # test loading MAE files with no properties listed + def testMAEloadSomePropertiesEmptyList(self): + props = [] + cmd.load(self.datafile('1d_smiles.mae'), '1d_smiles', object_props=' '.join(props)) + objs = cmd.get_object_list() + for obj in objs: + allprops = cmd.get_property_list(obj) + self.assertIsNone(allprops) + + def testMAEsaveLoadSessions(self): + cmd.load(self.datafile('1d_smiles.mae'), '1d_smiles', object_props='*') + allpropdata = {} + objs = cmd.get_object_list() + for obj in objs: + props = cmd.get_property_list(obj) + allpropdata[obj] = {} + for prop in props: + allpropdata[obj][prop] = cmd.get_property(prop, obj) + with testing.mktemp('.pse') as psefilename: + cmd.save(psefilename) + cmd.load(psefilename) + # this is to fail the test on purpose + # cmd.set_property('i_m_ct_format', 3, '1d_smiles.mol_13') + objs = cmd.get_object_list() + for obj in objs: + props = cmd.get_property_list(obj) + # test to make sure there are no extra properties or not enough properties + self.assertEqual(set(props), set(allpropdata[obj].keys())) + # test to make sure all property values are the same + for prop in props: + try: + self.assertTrue(allpropdata[obj][prop] == cmd.get_property(prop, obj)) + except: + self.fail('properties are not the same: obj=%s prop=%s' % (obj, prop)) + + def testMAEchempy(self): + cmd.load(self.datafile('1d_smiles.mae'), '1d_smiles', object_props='*') + objs = cmd.get_object_list() + for obj in objs: + model = cmd.get_model(obj) + prop_list= cmd.get_property_list(obj) + mol_prop_list = [x[0] for x in model.molecule_properties] + self.assertEqual(set(prop_list), set(mol_prop_list)) + + def testSimple(self): + cmd.fab('A', 'm1') + cmd.fab('A', 'm2') + v1 = 'foo' + v2 = 'bar' + v3 = 'com' + + # single state + cmd.set_property('filename', v1, 'm1') + self.assertTrue('foo' == v1) + self.assertTrue(cmd.get_property('filename', 'm1') == v1) + self.assertTrue(cmd.get_property('filename', 'm2') == None) + + # multiple objects + cmd.set_property('filename', v1) + self.assertTrue(cmd.get_property('filename', 'm2') == v1) + + # two states + cmd.create('m1', 'm1', 1, 2) + self.assertTrue(cmd.count_states() == 2) + + # set for all states + cmd.set_property('filename', v1, 'm1') + self.assertTrue(cmd.get_property('filename', 'm1', 2) == v1) + + # set for particular state + cmd.set_property('filename', v2, 'm1', 2) + self.assertTrue(cmd.get_property('filename', 'm1', 1) == v1) + self.assertTrue(cmd.get_property('filename', 'm1', 2) == v2) + + # set for current state + cmd.frame(2) + cmd.set_property('filename', v3, 'm1', -1) + self.assertTrue(cmd.get_property('filename', 'm1', 1) == v1) + self.assertTrue(cmd.get_property('filename', 'm1', 2) == v3) + + def testSDF(self): + # get molecule with SDF annotations + cid = 6830 + + cmd.set('load_object_props_default', '') + cmd.load('CID_%d.sdf' % cid, 'm1') + self.assertEqual(None, cmd.get_property('PUBCHEM_COMPOUND_CID', 'm1'), + 'property loaded, but should not') + cmd.delete('*') + + cmd.load('CID_%d.sdf' % cid, 'm1', object_props='*') + self.assertEqual(cid, cmd.get_property('PUBCHEM_COMPOUND_CID', 'm1')) + + v_pc = cmd.get_property('PUBCHEM_MMFF94_PARTIAL_CHARGES', 'm1') + lines = v_pc.rstrip().splitlines() + n_pc = int(lines[0]) + self.assertEqual(n_pc, len(lines) - 1) + + # test loading selective properties + cmd.set('load_object_props_default', "PUBCHEM_COMPOUND_CID PUBCHEM_CONFORMER_RMSD PUBCHEM_CONFORMER_DIVERSEORDER") + cmd.load('CID_%d.sdf' % cid, 'm2') + self.assertEqual(cid, cmd.get_property('PUBCHEM_COMPOUND_CID', 'm2')) + self.assertEqual(None, cmd.get_property('PUBCHEM_EFFECTIVE_ROTOR_COUNT', 'm2')) + + @testing.requires_version('2.5') + def testRemoveAtoms(self): + # Removing atoms must not remove object properties PYMOL-3583 + cmd.fragment("ala") + cmd.set_property("foo", 123, "ala") + self.assertEqual(cmd.get_property("foo", "ala"), 123) + cmd.remove("hydro") + self.assertEqual(cmd.get_property("foo", "ala"), 123) + + def testRemoveAtomsPreserveAtomProperties(self): + # Removing atoms must preserve atom properties + cmd.fab("ACD") + cmd.alter("all", "p.foo = ID = index") + # force new sorting + cmd.alter("resi 2", "resv=4") + cmd.sort() + # remove some atoms + cmd.remove("elem C") + checklist = [] + cmd.iterate("all", "checklist.append((p.foo == ID))", space=locals()) + self.assertTrue(all(checklist)) + +# vi:nowrap diff --git a/testing/tests/properties/test_types.py b/testing/tests/properties/test_types.py new file mode 100644 index 000000000..90de4d8fb --- /dev/null +++ b/testing/tests/properties/test_types.py @@ -0,0 +1,118 @@ + +''' +Testing setting/getting properties for different types +''' + +import random +import unittest +from pymol import cmd, testing + +try: + from pymol.properties import PROPERTY_AUTO, PROPERTY_BOOLEAN, \ + PROPERTY_INT, PROPERTY_FLOAT, PROPERTY_STRING, PROPERTY_COLOR +except ImportError: + pass + +@testing.requires('properties') +class TestProperties(testing.PyMOLTestCase): + def testBooleanType(self): + cmd.fragment('ala') + cmd.set_property('bool_property_1', True, 'ala') + cmd.set_property('bool_property_2', False, 'ala') + self.assertEqual(cmd.get_property('bool_property_1', 'ala'), True) + self.assertEqual(cmd.get_property('bool_property_2', 'ala'), False) + + # test setting boolean type by string + cmd.set_property('bool_property_1', "True", 'ala', proptype=PROPERTY_BOOLEAN) + cmd.set_property('bool_property_2', "True", 'ala', proptype=PROPERTY_BOOLEAN) + cmd.set_property('bool_property_3', "True", 'ala', proptype=PROPERTY_BOOLEAN) + cmd.set_property('bool_property_4', "False", 'ala', proptype=PROPERTY_BOOLEAN) + self.assertEqual(cmd.get_property('bool_property_1', 'ala'), True) + self.assertEqual(cmd.get_property('bool_property_2', 'ala'), True) # overwritting + self.assertEqual(cmd.get_property('bool_property_3', 'ala'), True) + self.assertEqual(cmd.get_property('bool_property_4', 'ala'), False) + + @testing.foreach((random.randint(1, 100000), random.randint(1, 100000)), (-random.randint(1, 100000), -random.randint(1, 100000))) + def testIntegerType(self, val1, val2): + cmd.fragment('ala') + cmd.set_property('int_property_1', val1, 'ala') + cmd.set_property('int_property_2', val2, 'ala') + self.assertEqual(cmd.get_property('int_property_1', 'ala'), val1) + self.assertEqual(cmd.get_property('int_property_2', 'ala'), val2) + + # test setting boolean type by string + cmd.set_property('int_property_1', str(val1), 'ala', proptype=PROPERTY_INT) + cmd.set_property('int_property_2', str(val1), 'ala', proptype=PROPERTY_INT) + cmd.set_property('int_property_3', str(val1), 'ala', proptype=PROPERTY_INT) + cmd.set_property('int_property_4', str(val2), 'ala', proptype=PROPERTY_INT) + self.assertEqual(cmd.get_property('int_property_1', 'ala'), val1) + self.assertEqual(cmd.get_property('int_property_2', 'ala'), val1) # overwritting + self.assertEqual(cmd.get_property('int_property_3', 'ala'), val1) + self.assertEqual(cmd.get_property('int_property_4', 'ala'), val2) + + @testing.foreach((random.random() * 100, random.random() * 100), (-random.random() * 100, -random.random() * 100)) + def testFloatType(self, val1, val2): + cmd.fragment('ala') + cmd.set_property('float_property_1', val1, 'ala') + cmd.set_property('float_property_2', val2, 'ala') + self.assertAlmostEqual(cmd.get_property('float_property_1', 'ala'), val1) + self.assertAlmostEqual(cmd.get_property('float_property_2', 'ala'), val2) + + # test setting boolean type by string + cmd.set_property('float_property_1', str(val1), 'ala', proptype=PROPERTY_FLOAT) + cmd.set_property('float_property_2', str(val1), 'ala', proptype=PROPERTY_FLOAT) + cmd.set_property('float_property_3', str(val1), 'ala', proptype=PROPERTY_FLOAT) + cmd.set_property('float_property_4', str(val2), 'ala', proptype=PROPERTY_FLOAT) + self.assertAlmostEqual(cmd.get_property('float_property_1', 'ala'), val1) + self.assertAlmostEqual(cmd.get_property('float_property_2', 'ala'), val1) # overwritting + self.assertAlmostEqual(cmd.get_property('float_property_3', 'ala'), val1) + self.assertAlmostEqual(cmd.get_property('float_property_4', 'ala'), val2) + + @testing.foreach(('test string 1', 'test string 2')) + def testStringType(self, str1, str2): + cmd.fragment('ala') + cmd.set_property('string_property_1', str1, 'ala') + cmd.set_property('string_property_2', str2, 'ala') + self.assertEqual(cmd.get_property('string_property_1', 'ala'), str1) + self.assertEqual(cmd.get_property('string_property_2', 'ala'), str2) + + # test setting boolean type by string + cmd.set_property('string_property_1', str1, 'ala', proptype=PROPERTY_STRING) + cmd.set_property('string_property_2', str1, 'ala', proptype=PROPERTY_STRING) + self.assertEqual(cmd.get_property('string_property_1', 'ala'), str1) + self.assertEqual(cmd.get_property('string_property_2', 'ala'), str1) # overwritting + + @testing.foreach(('red', 'blue'), ('0xff0000', '0x0000ff'), ([ 1., 0., 0.], [0., 0., 1.]), (4,5)) + def testColorType(self, color1, color2): + # colors are saved as integers, but can be accessed/set by either strings or hex + from pymol.querying import get_color_index_from_string_or_list + val1 = get_color_index_from_string_or_list(color1, _self=cmd) + val2 = get_color_index_from_string_or_list(color2, _self=cmd) + cmd.fragment('ala') + cmd.set_property('color_property_1', color1, 'ala', proptype=PROPERTY_COLOR) + cmd.set_property('color_property_2', color2, 'ala', proptype=PROPERTY_COLOR) + self.assertColorEqual(cmd.get_property('color_property_1', 'ala'), val1) + self.assertColorEqual(cmd.get_property('color_property_2', 'ala'), val2) + self.assertColorEqual(cmd.get_property('color_property_1', 'ala'), color1) + self.assertColorEqual(cmd.get_property('color_property_2', 'ala'), color2) + cmd.set_property('color_property_1', str(val1), 'ala', proptype=PROPERTY_COLOR) + cmd.set_property('color_property_2', str(val1), 'ala', proptype=PROPERTY_COLOR) + cmd.set_property('color_property_3', str(val1), 'ala', proptype=PROPERTY_COLOR) + cmd.set_property('color_property_4', str(val2), 'ala', proptype=PROPERTY_COLOR) + self.assertColorEqual(cmd.get_property('color_property_1', 'ala'), color1) + self.assertColorEqual(cmd.get_property('color_property_1', 'ala'), val1) + self.assertColorEqual(cmd.get_property('color_property_2', 'ala'), color1) # overwritting + self.assertColorEqual(cmd.get_property('color_property_2', 'ala'), val1) + self.assertColorEqual(cmd.get_property('color_property_3', 'ala'), color1) + self.assertColorEqual(cmd.get_property('color_property_3', 'ala'), val1) + self.assertColorEqual(cmd.get_property('color_property_4', 'ala'), color2) + self.assertColorEqual(cmd.get_property('color_property_4', 'ala'), val2) + + def testColorTypeCmd(self): + cmd.fragment('ala') + cmd.do('set_property color_prop, red, ala, proptype=5', echo=0) + prop = cmd.get_property('color_prop', 'ala') + self.assertColorEqual(prop, 'red') + + + diff --git a/testing/tests/settings/labels.py b/testing/tests/settings/labels.py new file mode 100644 index 000000000..0991552dd --- /dev/null +++ b/testing/tests/settings/labels.py @@ -0,0 +1,117 @@ +''' +Label settings +''' + +from pymol import cmd, testing, stored, invocation + +def getQuadrantSlice(img, x, y): + ''' + Get indices to slice out a quadrant from an array. + + @param x: -1 or 1 + @param y: -1 or 1 + + +-----+-----+ + |-1, 1| 1, 1| + +-----+-----+ + |-1,-1| 1,-1| + +-----+-----+ + + ''' + h, w = img.shape[:2] + w2, h2 = w // 2, h // 2 + x0 = 0 if x < 0 else w2 + y0 = 0 if y > 0 else h2 + return slice(y0, y0 + h2), slice(x0, x0 + w2) + +class TestLabels(testing.PyMOLTestCase): + + @testing.foreach( + (0, 1), + (0, 0), + (1, 0), + ) + def testLabelPositionZ(self, use_shaders, ray): + ''' + Test label z position for regular labels + ''' + if not ray and invocation.options.no_gui: + self.skipTest('no gui') + + cmd.set('use_shaders', use_shaders) + + cmd.viewport(200, 200) + + cmd.pseudoatom('m1', vdw=10, label='X') + cmd.zoom(buffer=12) + + cmd.show('spheres') + cmd.color('blue') + cmd.set('label_color', 'red') + cmd.set('label_size', 20) + cmd.set('label_font_id', 7) # bold + self.ambientOnly() + + # label outside of sphere + cmd.set('label_position', [0, 0, 11.1]) + img = self.get_imagearray(ray=ray) + self.assertImageHasColor('blue', img) + self.assertImageHasColor('red', img, delta=20) + + # label inside of sphere + cmd.set('label_position', [0, 0, 10.5]) + img = self.get_imagearray(ray=ray) + self.assertImageHasColor('blue', img) + self.assertImageHasNotColor('red', img, delta=20) + + def assertColorInQuadrant(self, x, y, w, h, color='white'): + ''' + Assert that the given color is found in the given (x,y) quadrant + but not in the other three quadrants. + ''' + img = self.get_imagearray(width=w, height=h) + idx = getQuadrantSlice(img, x, y) + + self.assertImageHasColor(color, img[idx], + delta=1, # observed 254 instead of 255 for white + msg='no %s in Q(%d,%d)' % (color, x, y)) + + img[idx] = 0 + + self.assertImageHasNotColor(color, img, + msg='%s outside of Q(%d,%d)' % (color, x, y)) + + @testing.requires_version('1.8.7') + def testLabelRelativeMode(self): + # +-----+-----+ + # | | | + # +-----+-----+ + # | XYZ | | + # +-----+-----| + + self.ambientOnly() + cmd.set('opaque_background') + cmd.set('label_font_id', 7) # bold + cmd.set('label_color', 'white') + cmd.set('label_size', -1) # Angstrom sized + cmd.pseudoatom('m1', label="XYZ") + cmd.zoom() + + width = 400 + height = 200 + w4 = width // 4 + h4 = height // 4 + + cmd.viewport(width, height) + + for x in (-1, 1): + for y in (-1, 1): + # relative position + cmd.set('label_relative_mode', 1) + cmd.set('label_screen_point', (0.5 * x, 0.5 * y, 0)) + self.assertColorInQuadrant(x, y, width, height) + + # absolute position in pixels + cmd.set('label_relative_mode', 2) + cmd.set('label_screen_point', ((2 + x) * w4, (2 + y) * h4, 0)) + self.assertColorInQuadrant(x, y, width, height) diff --git a/testing/tests/settings/pdb_use_ter_records.py b/testing/tests/settings/pdb_use_ter_records.py new file mode 100644 index 000000000..fe93a4985 --- /dev/null +++ b/testing/tests/settings/pdb_use_ter_records.py @@ -0,0 +1,48 @@ +''' +test various settings +''' + +import os +from pymol import cmd, testing + + +@testing.requires_version('2.3') +class TestTER(testing.PyMOLTestCase): + + FILES = [ + 'gap.pdb', + 'hetatm-polymer.pdb', + 'multi-model.pdb', + 'no-polymer.pdb', + 'no-solvent.pdb', + 'solvent.pdb', + 'atom-solvent.pdb', + 'two-chains.pdb', + ] + + @staticmethod + def ter_indices(lines): + '''Indices of TER records''' + return [i for (i, line) in enumerate(lines) if line.startswith('TER ')] + + @testing.foreach.product(FILES, (0, 1)) + def test(self, basename, use_ter): + cmd.set('pdb_use_ter_records', use_ter) + + filename = self.datafile(os.path.join('ter-records', basename)) + cmd.load(filename, 'm1') + + with open(filename) as handle: + lines_ref = handle.readlines() + + state = 0 if any( + line.startswith('MODEL') for line in lines_ref) else -1 + + with testing.mktemp('.pdb') as tempfile: + cmd.save(tempfile, state=state) + with open(tempfile) as handle: + lines_out = handle.readlines() + + expected = self.ter_indices(lines_ref) if use_ter else [] + + self.assertEqual(expected, self.ter_indices(lines_out)) diff --git a/testing/tests/settings/settings.py b/testing/tests/settings/settings.py new file mode 100644 index 000000000..a75c99ef2 --- /dev/null +++ b/testing/tests/settings/settings.py @@ -0,0 +1,312 @@ +''' +test various settings +''' + +import numpy +from pymol import cmd, testing + +class TestSettings(testing.PyMOLTestCase): + def assertNumColorsEqual(self, img, count, delta=0): + self.assertTrue(len(numpy.unique(img[...,:3] // (delta + 1))) == count) + + @testing.foreach(True, False) + def testStickBall(self, use_shader): + ''' + Test some stick_ball* settings + ''' + cmd.viewport(100, 100) + + cmd.set('use_shaders', use_shader) + + self.ambientOnly() + + cmd.set('stick_ball') + cmd.set('stick_ball_ratio', 2.0) + cmd.set('stick_ball_color', 'blue') + cmd.set('stick_color', 'red') + + cmd.fragment('gly') + cmd.orient() + + cmd.color('green') + cmd.show_as('sticks') + + img = self.get_imagearray() + self.assertImageHasColor('blue', img) + self.assertImageHasColor('red', img) + self.assertImageHasNotColor('green', img) + + @testing.requires_version('1.7.5') + @testing.requires('no_edu') + @testing.requires('gui') + def testTransparencyMode3(self): + ''' + Test if something gets rendered in transparency_mode=3 + ''' + cmd.viewport(100, 100) + + cmd.fragment('gly') + cmd.zoom() + + cmd.set('transparency_mode', 3) + cmd.set('transparency', 0.5) + cmd.set('stick_transparency', 0.5) + cmd.set('sphere_transparency', 0.5) + cmd.set('cartoon_transparency', 0.5) + + for rep in ['sphere', 'stick', 'surface']: + cmd.show_as(rep) + + # check on black screen to see if any shader failed + img = self.get_imagearray() + self.assertTrue(img[...,:3].any()) + + @testing.requires_version('1.7.4') + @testing.requires('incentive') + @testing.requires('no_edu') + @testing.requires('gui') + def testAA(self): + ''' + Make a black/white image and check if gray pixels are found with + antialias_shader=1/2 + ''' + cmd.viewport(100, 100) + + cmd.set('use_shaders', True) + + self.ambientOnly() + + cmd.fragment('gly') + cmd.show_as('spheres') + cmd.color('white') + cmd.zoom() + + # b/w image, we expect only two color values + img = self.get_imagearray() + self.assertNumColorsEqual(img, 2) + + for aa in (1, 2): + cmd.set('antialias_shader', aa) + + # smoothed edges, we expect more than two color values + img = self.get_imagearray() + self.assertTrue(len(numpy.unique(img[...,:3])) > 2) + + @testing.foreach(0, 1) + @testing.requires_version('1.7.5') + @testing.requires('gui') + def testTrilines(self, trilines): + cmd.viewport(100, 100) + + cmd.set('use_shaders', True) + + self.ambientOnly() + + cmd.set('dynamic_width', 0) + cmd.set('line_width', 5) + cmd.set('line_smooth', 0) + + cmd.fragment('ethylene') + cmd.show_as('lines') + cmd.color('white') + cmd.orient() + + cmd.set('trilines', trilines) + + # check percentage of covered pixels + img = self.get_imagearray() + npixels = img.shape[0] * img.shape[1] + covered = numpy.count_nonzero(img[...,:3]) + ratio = covered / float(npixels) + msg = "covered=%d npixels=%d ratio=%f" % (covered, npixels, ratio) + self.assertTrue(0.14 < ratio < 0.165, msg) + + @testing.requires_version('1.7.5') + @testing.requires('gui') + def testChromadepth(self): + cmd.viewport(100, 100) + + self.ambientOnly() + + cmd.set('use_shaders') + cmd.set('chromadepth') + cmd.set('orthoscopic') + + cmd.pseudoatom(pos=(0, 0, -5)) + cmd.pseudoatom(pos=(0, 0, 5)) + cmd.color('gray') + cmd.show_as('spheres') + cmd.zoom() + cmd.turn('y', 20) + + img = self.get_imagearray() + self.assertImageHasColor('blue', img) + self.assertImageHasColor('red', img) + + @testing.requires_version('2.3') + def testAtomCartoonTransparency(self): + ''' + Test atom-level cartoon_transparency + ''' + cmd.load(self.datafile('1oky-frag.pdb')) + cmd.select('sele', 'resi 106-111', 0) + + # hide blended parts between residues + cmd.cartoon('skip', 'resi 105+112') + + return self._testAtomCartoonTransparency() + + @testing.requires_version('2.3') + def testAtomCartoonTransparencyCylHelices(self): + ''' + Test atom-level cartoon_transparency with cylindrical helices + ''' + cmd.load(self.datafile('1oky-frag.pdb')) + cmd.select('sele', 'resi 113-', 0) + + # hide blended parts between residues + cmd.cartoon('skip', 'resi 112') + + cmd.set('cartoon_cylindrical_helices') + + return self._testAtomCartoonTransparency() + + @testing.requires_version('2.3') + def testAtomCartoonTransparencyNuc(self): + ''' + Test atom-level cartoon_transparency with nucleic acid + ''' + cmd.load(self.datafile('1ehz-5.pdb')) + cmd.select('sele', 'resi 4-', 0) + + # hide blended parts between residues + cmd.cartoon('skip', 'resi 3') + + return self._testAtomCartoonTransparency() + + def _testAtomCartoonTransparency(self): + self.ambientOnly() + cmd.viewport(100, 100) + cmd.set('opaque_background') + cmd.set('ray_shadow', 0) + + cmd.orient() + + cmd.color('0xFF0000') + cmd.color('0x0000FF', 'sele') + + # all opaque + img = self.get_imagearray() + self.assertImageHasColor('0xFF0000', img) + self.assertImageHasColor('0x0000FF', img) + + # object-level transparency + cmd.set('cartoon_transparency', 0.4) + img = self.get_imagearray() + self.assertImageHasColor('0x990000', img) # 40% + self.assertImageHasColor('0x000099', img) # 40% + self.assertImageHasNotColor('0xFF0000', img) + self.assertImageHasNotColor('0x0000FF', img) + + # atom-level full-opaque + cmd.set('cartoon_transparency', 0.0, 'sele') + img = self.get_imagearray() + self.assertImageHasColor('0x990000', img) # 40% + self.assertImageHasColor('0x0000FF', img) # 0% + self.assertImageHasNotColor('0xFF0000', img) + self.assertImageHasNotColor('0x000099', img) + + # atom-level semi-transparent + cmd.set('cartoon_transparency', 0.6, 'sele') + img = self.get_imagearray() + self.assertImageHasColor('0x990000', img) # 40% + self.assertImageHasColor('0x000066', img, delta=1) # 60% + self.assertImageHasNotColor('0xFF0000', img) + self.assertImageHasNotColor('0x0000FF', img) + self.assertImageHasNotColor('0x000099', img) + + # atom-level full-transparent (expect only two color values) + cmd.set('cartoon_transparency', 0.0) + cmd.set('cartoon_transparency', 1.0, 'sele') + img = self.get_imagearray() + self.assertImageHasColor('0xFF0000', img) + # need delta=1 with clang, but not with gcc + self.assertNumColorsEqual(img, 2, delta=1) + + def _testTransparency(self, rep, setting_name): + cmd.fab('GGGG') + cmd.remove('resi 2+3') + cmd.select('sele', 'resi 4', 0) + + self.ambientOnly() + cmd.viewport(100, 100) + cmd.set('opaque_background') + cmd.set('ray_shadow', 0) + + cmd.orient() + + cmd.color('0xFF0000') + cmd.show_as(rep) + + # all opaque + img = self.get_imagearray() + self.assertImageHasColor('0xFF0000', img) + + # object-level transparency + cmd.set(setting_name, 0.4) + img = self.get_imagearray() + self.assertImageHasColor('0x990000', img) # 40% + self.assertImageHasNotColor('0xFF0000', img) + + # atom-level full-opaque + cmd.set(setting_name, 0.0, 'sele') + img = self.get_imagearray() + self.assertImageHasColor('0x990000', img) # 40% + self.assertImageHasColor('0xFF0000', img) # 0% + + # atom-level semi-transparent + cmd.set(setting_name, 0.6, 'sele') + img = self.get_imagearray() + self.assertImageHasColor('0x990000', img) # 40% + self.assertImageHasColor('0x660000', img, delta=1) # 60% + self.assertImageHasNotColor('0xFF0000', img) + + # atom-level full-transparent (expect only two color values) + cmd.set(setting_name, 0.0) + cmd.set(setting_name, 1.0, 'sele') + img = self.get_imagearray() + self.assertImageHasColor('0xFF0000', img) + # need delta=1 with clang, but not with gcc + self.assertNumColorsEqual(img, 2, delta=1) + + def testStickTransparency(self): + self._testTransparency('sticks', 'stick_transparency') + + def testSphereTransparency(self): + self._testTransparency('spheres', 'sphere_transparency') + + def testSurfaceTransparency(self): + self._testTransparency('surface', 'transparency') + + @testing.requires_version('2.5') + def testIsomeshTransparency(self): + self.ambientOnly() + cmd.set('opaque_background') + cmd.set('gaussian_b_floor', 30) + cmd.set('mesh_width', 5) + cmd.fragment('gly', 'm1') + cmd.hide('everything') + cmd.map_new('map1', 'gaussian', 0.5, 'm1') + cmd.isomesh('mesh1', 'map1') + + # global + cmd.set('transparency', 0.75) + img = self.get_imagearray(width=100, height=100) + self.assertImageHasColor('0x3F3F3F', img) + self.assertImageHasNotColor('0xFFFFFF', img) + + # object-level + cmd.set('transparency', 0.25, 'mesh1') + img = self.get_imagearray(width=100, height=100) + self.assertImageHasColor('0xBFBFBF', img) + self.assertImageHasNotColor('0xFFFFFF', img) diff --git a/testing/tests/settings/side_chain_helper.py b/testing/tests/settings/side_chain_helper.py new file mode 100644 index 000000000..3ce9dbc16 --- /dev/null +++ b/testing/tests/settings/side_chain_helper.py @@ -0,0 +1,64 @@ +''' +test side chain helper settings + +cartoon_side_chain_helper +cartoon_nucleic_acid_mode +ribbon_side_chain_helper +ribbon_nucleic_acid_mode +''' + +from pymol import cmd, testing + +class TestSideChainHelper(testing.PyMOLTestCase): + + @testing.foreach.product( + ['cartoon', 'ribbon'], # backbone rep + ['sticks', 'lines'], # sidechain rep + ['cartoon', 'ribbon'], # for setting X_side_chain_helper and X_nucleic_acid_mode + [0, 1]) # X_nucleic_acid_mode + @testing.requires_version('1.7.7') + def test(self, bb_rep, sc_rep, bb_set, n_a_m): + cmd.viewport(100, 100) + + # color classes + color = {'cartoon': 'blue', 'ribbon': 'red'} + sc_color = 'white' + op_color = 'green' + p_color = 'yellow' + + # lighting setup for color testing + self.ambientOnly() + cmd.set('dynamic_width', 0) + cmd.set('line_width', 4) + cmd.set('ribbon_width', 4) + + # settings setup + cmd.set(bb_set + '_side_chain_helper') + cmd.set(bb_set + '_nucleic_acid_mode', n_a_m) + cmd.set('ribbon_color', color['ribbon']) + cmd.set('cartoon_color', color['cartoon']) + + # data + cmd.load(self.datafile('1ehz-5.pdb')) + cmd.orient() + + # atom colors + cmd.color(sc_color) + cmd.color(op_color, "name OP1+OP2") # not visible with SCH + cmd.color(p_color, "name P+O3'+C5'+O5'") # not visible with SCH and NAM=1 + + # need to check for OP1 and O1P naming scheme, so alter some atoms + cmd.alter('name OP1 & resi 1-2', 'name="O1P"') + cmd.alter('name OP2 & resi 1-2', 'name="O2P"') + + # reps + cmd.show_as(bb_rep) + cmd.show(sc_rep) + + # test + img = self.get_imagearray() + self.assertImageHasColor(sc_color, img) # always visible + for bb_test in ['cartoon', 'ribbon']: + self._assertImageHasColor(bb_rep == bb_test, color[bb_test], img, 0, bb_test + ' wrong') + self._assertImageHasColor(not (bb_rep == bb_set), op_color, img, 0, 'OP wrong') + self._assertImageHasColor(not (bb_rep == bb_set and n_a_m == 1), p_color, img, 0, 'NAM=1 wrong') diff --git a/testing/tests/settings/test_settings3f.py b/testing/tests/settings/test_settings3f.py new file mode 100644 index 000000000..8381212aa --- /dev/null +++ b/testing/tests/settings/test_settings3f.py @@ -0,0 +1,108 @@ + +''' +Testing settings for simple getting/setting +''' + +import unittest +from pymol import cmd, testing, stored + +class TestSettings3f(testing.PyMOLTestCase): + @testing.foreach.product((tuple, list), (((1.,2.,3.), (3.,4.,5.),), ((6.,7.,8.),(9.,0.,1.),),),) + def test_set_object_settings_3f(self, f, data): + m1 = "pseudo01" + m2 = "pseudo02" + cmd.pseudoatom(m1) + cmd.pseudoatom(m2) + lp1, lp2 = lp = map(f, data) + cmd.set("label_position", lp1, m1) + cmd.set("label_position", lp2, m2) + stored.pos = {} + cmd.iterate("all", "stored.pos[model]=s['label_position']") + self.assertEqual(tuple(lp1), stored.pos[m1]) + self.assertEqual(tuple(lp2), stored.pos[m2]) + + @testing.foreach.product((tuple, list), (((1.,2.,3.), (3.,4.,5.),), ((6.,7.,8.),(9.,0.,1.),),),) + def test_set_both_object_and_global_settings_3f(self, f, data): + m1 = "pseudo01" + m2 = "pseudo02" + m3 = "pseudo03" + lp1, lp2 = lp = map(f, data) + cmd.pseudoatom(m1) + cmd.pseudoatom(m2) + cmd.pseudoatom(m3) + cmd.set("label_position", lp1) + cmd.set("label_position", lp2, m2) + stored.pos = {} + cmd.iterate("all", "stored.pos[model]=s['label_position']") + self.assertEqual(tuple(lp1), stored.pos[m1]) + self.assertEqual(tuple(lp2), stored.pos[m2]) + self.assertEqual(tuple(lp1), stored.pos[m3]) + + @testing.foreach.product((tuple, list), (((1.,2.,3.), (3.,4.,5.), (6.,7.,8.),), ((6.,7.,8.),(9.,0.,1.), (2.,3.,4.),),),) + def test_set_atom_object_and_global_settings_3f(self, f, data): + m1 = "pseudo01" + m2 = "pseudo02" + m3 = "pseudo03" + lp1, lp2, lp3 = lp = map(f, data) + cmd.pseudoatom(m1) + cmd.pseudoatom(m1) + cmd.pseudoatom(m2) + cmd.pseudoatom(m3) + cmd.set("label_position", lp1, "(index 2)") + cmd.set("label_position", lp2) + cmd.set("label_position", lp3, m2) + stored.pos = {} + cmd.iterate("all", "stored.pos['%s-%s' % (model, index)]=s['label_position']") + self.assertEqual(tuple(lp1), stored.pos['%s-%s' % (m1,2)]) + self.assertEqual(tuple(lp2), stored.pos['%s-%s' % (m1,1)]) + self.assertEqual(tuple(lp3), stored.pos['%s-%s' % (m2,1)]) + self.assertEqual(tuple(lp2), stored.pos['%s-%s' % (m3,1)]) + + @testing.foreach.product((tuple, list), (((1.,2.,3.), (3.,4.,5.),), ((6.,7.,8.),(9.,0.,1.),),),) + def test_atom_state_settings_3f(self, f, data): + m1 = "pseudo01" + lp1, lp2 = lp = map(f, data) + cmd.pseudoatom(m1) + cmd.pseudoatom(m1) + cmd.create(m1, m1, 1, 2) + stored.pos = {} + stored.lp1 = lp1 + stored.lp2 = lp2 + stored.origp = None + # get origp (should be 0.,0.,0. + cmd.alter("(index 1)", "stored.origp = s['label_placement_offset']") + # change atom-state setting to lp1 for atom in both states + cmd.alter_state(0, "(index 1)", "s['label_placement_offset']=stored.lp1") + # change atom-level setting for all atoms to something else + cmd.alter("all", "s['label_placement_offset']=stored.lp2") + # get atom-state settings + cmd.iterate_state(0, "all", "stored.pos['%s-%s-%s' % (model, state, index)]=s['label_placement_offset']") + # atom-state setting should be lp1 for atom 1 + self.assertEqual(tuple(lp1), stored.pos['%s-%s-%s' % (m1, 1, 1)]) + self.assertEqual(tuple(lp1), stored.pos['%s-%s-%s' % (m1, 2, 1)]) + # atom setting should override to lp2 for atom 2 in both states + self.assertEqual(tuple(lp2), stored.pos['%s-%s-%s' % (m1, 1, 2)]) + self.assertEqual(tuple(lp2), stored.pos['%s-%s-%s' % (m1, 2, 2)]) + # unset all atom-level settings, atom-state settings should still exist + cmd.alter("all", "s['label_placement_offset']=None") + stored.pos = {} + cmd.iterate_state(0, "all", "stored.pos['%s-%s-%s' % (model, state, index)]=s['label_placement_offset']") + self.assertEqual(tuple(lp1), stored.pos['%s-%s-%s' % (m1, 1, 1)]) + self.assertEqual(tuple(lp1), stored.pos['%s-%s-%s' % (m1, 2, 1)]) + self.assertEqual(tuple(stored.origp), stored.pos['%s-%s-%s' % (m1, 1, 2)]) + self.assertEqual(tuple(stored.origp), stored.pos['%s-%s-%s' % (m1, 2, 2)]) + + @testing.foreach.product(((list),), ((1.,2.,3.), (3.,4.,5.),)) + def test_unsetting_atom_setting(self, f, data): + m1 = "pseudo01" + lp = f(data) + cmd.pseudoatom(m1) + stored.lp = lp + stored.pos = {} + cmd.iterate("all", "stored.pos['%s-%s' % (model, index)] = s['label_placement_offset']") + + cmd.alter("all", "s['label_placement_offset']=stored.lp") + stored.pos2 = {} + cmd.alter("all", "s['label_placement_offset']=None") + cmd.iterate("all", "stored.pos2['%s-%s' % (model, index)] = s['label_placement_offset']") + self.assertEqual(stored.pos, stored.pos2) diff --git a/testing/tests/system/freemol_.py b/testing/tests/system/freemol_.py new file mode 100644 index 000000000..387c6fb56 --- /dev/null +++ b/testing/tests/system/freemol_.py @@ -0,0 +1,20 @@ +''' +FreeMOL tests +''' + +from pymol import testing + +@testing.requires('freemol') +class TestFreemol(testing.PyMOLTestCase): + + def testValidate(self): + import freemol.apbs + import freemol.mengine + import freemol.mpeg_encode + + # psize.py not used with PyMOL 2.0 + freemol.apbs._psize_py = '' + + self.assertTrue(freemol.apbs.validate()) + self.assertTrue(freemol.mengine.validate()) + self.assertTrue(freemol.mpeg_encode.validate()) diff --git a/testing/tests/system/pymolwin.py b/testing/tests/system/pymolwin.py new file mode 100644 index 000000000..429fd28aa --- /dev/null +++ b/testing/tests/system/pymolwin.py @@ -0,0 +1,95 @@ +''' +PyMOLWin.exe launch tests +''' + +import os +import time +import subprocess +import sys +import unittest +from distutils.spawn import find_executable +from pymol import cmd, CmdException, testing, stored + +@unittest.skipIf(not sys.platform.startswith('win'), 'windows only') +class TestPyMOLWin(testing.PyMOLTestCase): + + def _get_pymolwin(self): + pymolwin = os.path.join(os.path.dirname(sys.executable), 'PyMOLWin.exe') + + if os.path.exists(pymolwin): + return pymolwin + + self.skipTest('missing ' + pymolwin) + + @testing.requires_version('2.0') + def test_wchar(self): + ''' + Wide-char file names + ''' + pymolwin = self._get_pymolwin() + + with testing.mkdtemp() as base: + dirname = u'Japanese \u65e5\u672c\u8a9e' + dirname = os.path.join(base, dirname) + os.mkdir(dirname) + + out_filename = base + '\\out.pdb' + bat_filename = base + '\\in.bat' + pml_filename = dirname + u'\\in.pml' + in_filename = dirname + u'\\in.pdb' + command = u'"%s" -kcq "%s" "%s"' % (pymolwin, in_filename, pml_filename) + + cmd.fragment('gly') + cmd.save(in_filename) + cmd.delete('*') + + with open(pml_filename, 'w') as handle: + handle.write('save %s\n' % out_filename) + + with open(bat_filename, 'wb') as handle: + handle.write(b'chcp 65001\r\n') # UTF-8 code page + handle.write(b'set PYTHONIOENCODING=UTF-8\r\n') # avoid LookupError + handle.write(command.encode('utf-8') + b'\r\n') + handle.write(b'chcp 437\r\n') + + subprocess.call([bat_filename]) + + # wait for spawned process + for _ in range(10): + if os.path.exists(out_filename): + break + time.sleep(0.5) + + cmd.load(out_filename) + self.assertEqual(7, cmd.count_atoms()) + + def test_unc(self): + ''' + UNC-Paths (PYMOL-2954) + ''' + pymolwin = self._get_pymolwin() + + with testing.mkdtemp() as base: + if base[1] != ':': + self.skipTest('no drive letter: ' + base) + return + + if base.startswith('\\\\'): + uncpath = base + else: + uncpath = '\\\\localhost\\%s$%s' % (base[0], base[2:]) + + pml_filename = uncpath + '\\in.pml' + out_filename = uncpath + '\\out.pdb' + + with open(pml_filename, 'w') as handle: + handle.write('fragment gly\n') + handle.write('save %s\n' % out_filename) + + subprocess.call([pymolwin, '+2', '-kcq', pml_filename]) + + # wait for spawned process + time.sleep(0.5) + + cmd.load(out_filename) + self.assertEqual(7, cmd.count_atoms()) diff --git a/testing/tests/system/python.py b/testing/tests/system/python.py new file mode 100644 index 000000000..5e979c7e4 --- /dev/null +++ b/testing/tests/system/python.py @@ -0,0 +1,44 @@ +''' +Python installation tests +''' + +from __future__ import absolute_import + +import sys +from pymol import testing + +required_modules = [ + 'Image', + 'numpy', +] + +# when building on OSX with system python, some modules are not +# available by default. Only test for them if we build with our +# own python distribution which should ship all these modules. +if (not sys.executable.startswith('/System/Library/Frameworks/Python.framework/Versions/2.7') + and not testing.PYMOL_EDU + ): + required_modules += [ +# 'OpenGL', # we don't have it on Windows for PyMOL > 1.7.6 +# 'matplotlib', + ] + +class TestSystem(testing.PyMOLTestCase): + + def testHasModules(self): + failed = [] + for name in required_modules: + try: + __import__(name, level=0) + except ImportError: + failed.append(name) + self.assertEqual(failed, []) + + @testing.requires_version('1.8.4') + def testNoCmd(self): + # https://github.com/schrodinger/pymol-open-source/issues/18 + self.skipTest("made non-fatal in 2.3.0") + + import pymol + with self.assertRaises(pymol.CmdException): + import cmd diff --git a/testing/tests/undo/api/test_undo_computing.py b/testing/tests/undo/api/test_undo_computing.py new file mode 100644 index 000000000..ed5174681 --- /dev/null +++ b/testing/tests/undo/api/test_undo_computing.py @@ -0,0 +1,23 @@ +''' +Testing: pymol.importing +''' + +import pytest + +from pymol import cmd + + +def test_undo_clean(): + cmd.fragment('his') + xyz1 = cmd.get_model('his').get_coord_list() + cmd.clean('his') + xyz2 = cmd.get_model('his').get_coord_list() + assert len(xyz1) == len(xyz2) + # coords have changed + assert xyz1 != xyz2 + cmd.undo() + xyz2 = cmd.get_model('his').get_coord_list() + assert xyz1 == xyz2 + cmd.redo() + xyz2 = cmd.get_model('his').get_coord_list() + assert xyz1 != xyz2 diff --git a/testing/tests/undo/api/test_undo_creating.py b/testing/tests/undo/api/test_undo_creating.py new file mode 100644 index 000000000..d044cdfc1 --- /dev/null +++ b/testing/tests/undo/api/test_undo_creating.py @@ -0,0 +1,185 @@ +''' +Testing: pymol.creating +''' + +import pytest + +from pymol import cmd +from pymol import test_utils + + +def test_undo_fragment(): + frag_name = "ala" + cmd.fragment(frag_name) + assert frag_name in cmd.get_names() + cmd.undo() + assert frag_name not in cmd.get_names() + cmd.redo() + assert frag_name in cmd.get_names() + + +def test_undo_create(): + cmd.fragment("ala") + obj_name = "foo" + cmd.create(obj_name, "ala", 1, 1) + assert obj_name in cmd.get_names() + cmd.undo() + assert obj_name not in cmd.get_names() + cmd.redo() + assert obj_name in cmd.get_names() + + +def test_undo_pseudoatom(): + cmd.pseudoatom('m1') + assert cmd.count_atoms() == 1 + cmd.undo() + assert cmd.count_atoms() == 0 + cmd.redo() + assert cmd.count_atoms() == 1 + + +def test_undo_set_raw_alignment(): + cmd.fab('ACDEF', 'm1') + cmd.fab('CDE', 'm2') + index_m1 = [('m1', 12), ('m1', 23), ('m1', 35)] + index_m2 = [('m2', 2), ('m2', 13), ('m2', 25)] + raw = [list(t) for t in zip(index_m1, index_m2)] + cmd.set_raw_alignment('aln', raw) + assert cmd.index('m1 & aln') == index_m1 + assert cmd.index('m2 & aln') == index_m2 + cmd.undo() + assert 'aln' not in cmd.get_names() + cmd.redo() + assert cmd.index('m1 & aln') == index_m1 + assert cmd.index('m2 & aln') == index_m2 + + +def test_undo_isosurface(): + cmd.fragment('gly', 'm1') + cmd.set('gaussian_b_floor', 30) + cmd.set('mesh_width', 5) + cmd.map_new('map') + cmd.delete('m1') + surf_name = 'isoSurf' + cmd.isosurface(surf_name, 'map') + assert surf_name in cmd.get_names() + cmd.undo() + assert surf_name not in cmd.get_names() + cmd.redo() + assert surf_name in cmd.get_names() + + +def test_undo_isodot(): + cmd.fragment('gly', 'm1') + cmd.set('gaussian_b_floor', 30) + cmd.set('mesh_width', 5) + cmd.map_new('map') + cmd.delete('m1') + dot_name = 'isoDot' + cmd.isosurface(dot_name, 'map') + assert dot_name in cmd.get_names() + cmd.undo() + assert dot_name not in cmd.get_names() + cmd.redo() + assert dot_name in cmd.get_names() + + +def test_undo_isomesh(): + cmd.fragment('gly', 'm1') + cmd.set('gaussian_b_floor', 30) + cmd.set('mesh_width', 5) + cmd.map_new('map') + cmd.delete('m1') + + # make mesh + cmd.isomesh('mesh', 'map') + assert 'mesh' in cmd.get_names() + cmd.undo() + assert 'mesh' not in cmd.get_names() + cmd.redo() + assert 'mesh' in cmd.get_names() + + +def test_undo_copy(): + cmd.fragment('ala', 'm1') + cmd.copy('m3', 'm1') + cmd.undo() + assert 'm3' not in cmd.get_names() + cmd.redo() + assert 'm3' in cmd.get_names() + cmd.fragment('his', 'm2') + cmd.copy('m3', 'm2') + cmd.undo() + assert cmd.count_atoms('m1') == cmd.count_atoms('m3') + cmd.redo() + assert cmd.count_atoms('m2') == cmd.count_atoms('m3') + + +def get_objs_in_group(group): + obj_list = [] + cmd.iterate('g1', 'obj_list.append(model)', space=locals()) + return obj_list + + +def test_undo_group(): + cmd.pseudoatom('m1') + cmd.pseudoatom('m2') + cmd.pseudoatom('m3') + cmd.group('g1', 'm1 m2') + assert get_objs_in_group('g1') == ['m1', 'm2'] + cmd.undo() + assert get_objs_in_group('g1') == [] + cmd.redo() + assert get_objs_in_group('g1') == ['m1', 'm2'] + + +def test_undo_ungroup(): + cmd.pseudoatom('m1') + cmd.pseudoatom('m2') + cmd.pseudoatom('m3') + cmd.group('g1', 'm1 m2') + cmd.ungroup('m2') + assert get_objs_in_group('g1') == ['m1'] + cmd.undo() + assert get_objs_in_group('g1') == ['m1', 'm2'] + cmd.redo() + assert get_objs_in_group('g1') == ['m1'] + + +def test_undo_isolevel(): + cmd.fragment('gly', 'm1') + cmd.set('gaussian_b_floor', 30) + cmd.set('mesh_width', 5) + cmd.map_new('map') + cmd.delete('m1') + # make mesh + cmd.isodot('dot', 'map') + cmd.isodot('dot', 'map', source_state=1, state=-2) + # check mesh presence by color + meshcolor = 'red' + cmd.color(meshcolor, 'dot') + test_utils.ambientOnly(cmd) + assert test_utils.imageHasColor(cmd, meshcolor) + cmd.frame(2) + assert cmd.get_state() == 2 + assert test_utils.imageHasColor(cmd, meshcolor) + cmd.isolevel('dot', 5) + assert test_utils.imageHasColor(cmd, meshcolor) + cmd.isolevel('dot', 10) + assert not test_utils.imageHasColor(cmd, meshcolor) + cmd.undo() + assert test_utils.imageHasColor(cmd, meshcolor) + cmd.redo() + assert not test_utils.imageHasColor(cmd, meshcolor) + + +def test_undo_gradient(): + pass + + +def test_undo_symexp(): + pass + + +def test_undo_extract(): + pass diff --git a/testing/tests/undo/api/test_undo_editing.py b/testing/tests/undo/api/test_undo_editing.py new file mode 100644 index 000000000..41bf2623a --- /dev/null +++ b/testing/tests/undo/api/test_undo_editing.py @@ -0,0 +1,100 @@ +''' +Testing: pymol.editing +''' + +import pytest + +from pymol import cmd + + +def test_undo_protect(): + cmd.pseudoatom('m1', pos=[0., 0., 0.]) + cmd.pseudoatom('m1', pos=[1., 0., 0.]) + cmd.protect('m1`1') + cmd.undo() + cmd.translate([0., 0., 1.]) + assert [0., 0., 1.] == cmd.get_atom_coords('m1`1') + assert [1., 0., 1.] == cmd.get_atom_coords('m1`2') + cmd.protect('m1`1') + cmd.undo() + cmd.redo() + cmd.translate([0., 1., 0.]) + assert [0., 0., 1.] == cmd.get_atom_coords('m1`1') + assert [1., 1., 1.] == cmd.get_atom_coords('m1`2') + + +def test_undo_deprotect(): + cmd.pseudoatom('m1', pos=[0., 0., 0.]) + cmd.pseudoatom('m1', pos=[1., 0., 0.]) + cmd.protect('m1`1') + cmd.deprotect() + cmd.undo() + cmd.translate([0., 0., 1.]) + assert [0., 0., 0.] == cmd.get_atom_coords('m1`1') + assert [1., 0., 1.] == cmd.get_atom_coords('m1`2') + cmd.protect('m1`1') + cmd.deprotect() + cmd.undo() + cmd.redo() + cmd.translate([0., 1., 0.]) + assert [0., 1., 0.] == cmd.get_atom_coords('m1`1') + assert [1., 1., 1.] == cmd.get_atom_coords('m1`2') + + +def assert_array_equal(arr1, arr2, _not=False): + import numpy + + a1 = numpy.asarray(arr1) + a2 = numpy.asarray(arr2) + + assert a1.shape == a2.shape + assert not _not == numpy.allclose(a1, a2, 0, 0) + + +def assert_array_not_equal(arr1, arr2): + assert_array_equal(arr1, arr2, True) + + +def test_undo_update(): + # 3 states + cmd.fragment('gly', 'm1') + cmd.create('m1', 'm1', 1, 2) + cmd.create('m1', 'm1', 1, 3) + # second object, 90 degree rotates + cmd.copy('m2', 'm1') + cmd.rotate('x', 90, '(m2)', state=0) + # reference coordsets + cs = cmd.get_coordset + cs1 = cs('m1', 1) + cs2 = cs('m2', 1) + # m2/3 will change (pre-check) + assert_array_equal(cs2, cs('m2', 3)) + assert_array_not_equal(cs1, cs('m2', 3)) + # update explicit state + cmd.update('m2', 'm1', 3, 2) + # m2/3 has changed + assert_array_equal(cs1, cs('m2', 3)) + assert_array_not_equal(cs2, cs('m2', 3)) + cmd.undo() + assert_array_not_equal(cs1, cs('m2', 3)) + assert_array_equal(cs2, cs('m2', 3)) + cmd.redo() + assert_array_equal(cs1, cs('m2', 3)) + assert_array_not_equal(cs2, cs('m2', 3)) + + +def test_undo_fit(): + cmd.fragment("gly", "m1") + cmd.create("m2", "m1") + cmd.rotate("y", "90", "m2") + rms = cmd.rms_cur("m1", "m2") + assert rms != pytest.approx(0.0) + cmd.fit("m1", "m2") + rms = cmd.rms_cur("m1", "m2") + assert rms == pytest.approx(0.0) + cmd.undo() + rms = cmd.rms_cur("m1", "m2") + assert rms != pytest.approx(0.0) + cmd.redo() + rms = cmd.rms_cur("m1", "m2") + assert rms == pytest.approx(0.0) diff --git a/testing/tests/undo/api/test_undo_importing.py b/testing/tests/undo/api/test_undo_importing.py new file mode 100644 index 000000000..c1e5094fc --- /dev/null +++ b/testing/tests/undo/api/test_undo_importing.py @@ -0,0 +1,48 @@ +''' +Testing: pymol.importing +''' + +import pytest + +from pymol import cmd +from pymol import test_utils + + +def _undo_assert(fn, current_value, original_value): + assert current_value == fn() + cmd.undo() + assert original_value == fn() + cmd.redo() + assert current_value == fn() + + +def test_undo_load_raw(): + cmd.load_raw(open(test_utils.datafile( + "sampletrajectory.pdb")).read(), "pdb") + _undo_assert(cmd.count_atoms, 115, 0) + + +@pytest.mark.parametrize("topext,trjext", + [('.pdb', '.dcd'), + ('.pdb', '.crd'), + ('.gro', '.xtc'), + ]) +def test_undo_load_traj(topext, trjext): + pdbfile = test_utils.datafile("sampletrajectory" + topext) + dcdfile = test_utils.datafile("sampletrajectory" + trjext) + cmd.load(pdbfile) + cmd.load_traj(dcdfile, state=0) + _undo_assert(cmd.count_states, 11, 1) + cmd.delete('*') + cmd.load(pdbfile) + cmd.load_traj(dcdfile, state=1, interval=2, max=3) + _undo_assert(cmd.count_states, 3, 1) + cmd.delete('*') + cmd.load(pdbfile) + cmd.load_traj(dcdfile, state=1, start=3, stop=5) + _undo_assert(cmd.count_states, 3, 1) + cmd.delete('*') + cmd.load(pdbfile) + cmd.load_traj(dcdfile, state=1, stop=9, average=3) + _undo_assert(cmd.count_states, 3, 1) + cmd.delete('*') diff --git a/testing/tests/undo/api/test_undo_selecting.py b/testing/tests/undo/api/test_undo_selecting.py new file mode 100644 index 000000000..21b9c1925 --- /dev/null +++ b/testing/tests/undo/api/test_undo_selecting.py @@ -0,0 +1,154 @@ +''' +Testing: pymol.importing +''' + +import pytest + +from pymol import cmd + +from pymol.constants import ALL_STATES + + +def _undo_sele(sele_name, + current_sele_atom_count, + current_sele_list, + original_sele_atom_count, + original_sele_list): + assert current_sele_atom_count == cmd.count_atoms(sele_name) + assert current_sele_list == cmd.get_names("selections") + cmd.undo() + assert original_sele_list == cmd.get_names("selections") + cmd.redo() + assert current_sele_atom_count == cmd.count_atoms(sele_name) + assert current_sele_list == cmd.get_names("selections") + + +def test_undo_select(): + cmd.fragment("gly", "m1") + NC = 2 + # auto_number_selections=0 + cmd.select("elem C") + _undo_sele("sele", NC, ["sele"], 0, []) + + assert 0 == cmd.get_setting_int("sel_counter") + + cmd.delete("sele") + + +def test_undo_auto_number_select(): + cmd.fragment("gly", "m1") + NC = 2 + # auto_number_selections=1 + cmd.set('auto_number_selections', 1) + cmd.set('sel_counter', 3) + + cmd.select("elem C") + _undo_sele("sel04", NC, ["sel04"], 0, []) + assert 4 == cmd.get_setting_int("sel_counter") + + cmd.set('auto_number_selections', 1) # ?? + + cmd.select(None, "elem C") + _undo_sele("sel05", NC, ["sel04", "sel05"], 0, ["sel04"]) + assert 5 == cmd.get_setting_int("sel_counter") + + cmd.delete("sel*") + + # name=None always numbers the selection + cmd.set('auto_number_selections', 0) + cmd.select(None, "elem C") + + _undo_sele("sel06", NC, ["sel06"], 0, []) + assert 6 == cmd.get_setting_int("sel_counter") + + cmd.delete("sel*") + + +def _undo_assert_selections( + target_sele, + prev_atom_count, + prev_all_names, + prev_enabled_names, + curr_atom_count, + curr_all_names, + curr_enabled_names, + state=ALL_STATES +): + assert curr_atom_count == cmd.count_atoms(target_sele, state=state) + assert curr_all_names == cmd.get_names("selections", enabled_only=0) + assert curr_enabled_names == cmd.get_names("selections", enabled_only=1) + cmd.undo() + assert prev_atom_count == cmd.count_atoms(target_sele, state=state) + assert prev_all_names == cmd.get_names("selections", enabled_only=0) + assert prev_enabled_names == cmd.get_names("selections", enabled_only=1) + cmd.redo() + assert curr_atom_count == cmd.count_atoms(target_sele, state=state) + assert curr_all_names == cmd.get_names("selections", enabled_only=0) + assert curr_enabled_names == cmd.get_names("selections", enabled_only=1) + + +def test_undo_select_merge(): + cmd.fragment("gly", "m1") + NC = 2 + + # merge with non-existing, enable=0 + cmd.select("foo", "elem C", 0, merge=1) + _undo_assert_selections("?foo", 0, [], [], NC, ["foo"], []) + + # merge, enable=1 + cmd.select("foo", "elem N", 1) + _undo_assert_selections("?foo", NC, ["foo"], [], 1, ["foo"], ["foo"]) + + cmd.select("foo", "elem C", -1, merge=1) + _undo_assert_selections( + "?foo", NC - 1, ["foo"], ["foo"], NC + 1, ["foo"], ["foo"]) + + cmd.select("foo", "elem O", -1, merge=2) + assert NC + 2 == cmd.count_atoms("foo") + assert ["foo"] == cmd.get_names("selections", enabled_only=0) + assert ["foo"] == cmd.get_names("selections", enabled_only=1) + + # merge, enable=0 + cmd.select("foo", "elem N", 1) + cmd.select("foo", "elem N", 0) + _undo_assert_selections("?foo", 1, ["foo"], ["foo"], 1, ["foo"], []) + + cmd.select("foo", "elem C", -1, merge=1) + _undo_assert_selections("?foo", NC - 1, ["foo"], [], NC + 1, ["foo"], []) + + cmd.select("foo", "elem O", -1, merge=2) + _undo_assert_selections("?foo", NC + 1, ["foo"], [], NC - 1, ["foo"], []) + + # state + cmd.delete("sele") + cmd.create('m1', 'm1 & elem C', 1, 2) + cmd.select('present') + _undo_assert_selections("present", 7, ["foo"], [], 7, [ + "foo", "sele"], ["sele"]) + + cmd.delete("sele") + + cmd.select('present', state=1) + _undo_assert_selections("present", 7, ["foo"], [], 7, [ + "foo", "sele"], ["sele"]) + + cmd.delete("sele") + + cmd.select('present', state=2) + _undo_assert_selections("present", 2, ["foo"], [], 2, [ + "foo", "sele"], ["sele"], state=2) + + cmd.delete("sele") + cmd.select('present', state=3) + _undo_assert_selections("present", 0, ["foo"], [], 0, [ + "foo", "sele"], ["sele"], state=3) + + # domain + cmd.delete("sele") + cmd.delete("foo") + cmd.select("foo", "elem C") + + # foo is disabled; must test enabled state + cmd.select("bar", "name CA+N+O", domain="foo") + _undo_assert_selections("?bar", 0, ["foo"], ["foo"], 1, [ + "foo", "bar"], ["bar"]) diff --git a/testing/tests/undo/api/test_undo_viewing.py b/testing/tests/undo/api/test_undo_viewing.py new file mode 100644 index 000000000..2372677fa --- /dev/null +++ b/testing/tests/undo/api/test_undo_viewing.py @@ -0,0 +1,58 @@ +''' +Testing: pymol.importing +''' + +import pytest + +from pymol import cmd +from chempy import cpv + + +def test_undo_clean(): + cmd.fragment('his') + xyz1 = cmd.get_model('his').get_coord_list() + cmd.clean('his') + xyz2 = cmd.get_model('his').get_coord_list() + assert len(xyz1) == len(xyz2) + # coords have changed + assert xyz1 != xyz2 + cmd.undo() + xyz2 = cmd.get_model('his').get_coord_list() + assert xyz1 == xyz2 + cmd.redo() + xyz2 = cmd.get_model('his').get_coord_list() + assert xyz1 != xyz2 + + +def test_undo_origin(): + cmd.pseudoatom('m1') + cmd.pseudoatom('m2') + cmd.pseudoatom('m3', pos=[1, 0, 0]) + # by selection + cmd.origin('m3') + cmd.rotate('y', 90, 'm1') + # by position + cmd.origin(position=[-1, 0, 0]) + cmd.undo() + cmd.rotate('y', 90, 'm2') + coords = [] + cmd.iterate_state(1, 'm1 m2', 'coords.append([x,y,z])', space=locals()) + d = cpv.distance(*coords) + assert d == pytest.approx(0) + + cmd.delete("*") + cmd.pseudoatom('m1') + cmd.pseudoatom('m2') + cmd.pseudoatom('m3', pos=[1, 0, 0]) + # by selection + cmd.origin('m3') + cmd.rotate('y', 90, 'm1') + # by position + cmd.origin(position=[-1, 0, 0]) + cmd.undo() + cmd.redo() + cmd.rotate('y', 90, 'm2') + coords = [] + cmd.iterate_state(1, 'm1 m2', 'coords.append([x,y,z])', space=locals()) + d = cpv.distance(*coords) + assert d == pytest.approx(2 * 2**0.5) diff --git a/testing/tests/undo/conftest.py b/testing/tests/undo/conftest.py new file mode 100644 index 000000000..7b17ecc83 --- /dev/null +++ b/testing/tests/undo/conftest.py @@ -0,0 +1,24 @@ +import os +import sys + +import pytest + +import pymol +from pymol import cmd + +has_multi_undo = 'multi_undo' in pymol.get_capabilities() + + +@pytest.fixture(autouse=True) +def setup(): + if not has_multi_undo: + pytest.skip() + cmd.reinitialize() + yield + + +@pytest.fixture(autouse=True) +def undo_enable(setup): # setup to run first + cmd.undo_enable() + yield + cmd.undo_disable() diff --git a/testing/tests/wizard/nucmutagenesis.py b/testing/tests/wizard/nucmutagenesis.py new file mode 100644 index 000000000..d5d914846 --- /dev/null +++ b/testing/tests/wizard/nucmutagenesis.py @@ -0,0 +1,74 @@ +''' +unit tests for pymol.wizard.nucmutagenesis +''' + +import os +import sys +import tempfile +import unittest + +from pymol import cmd, testing + +@testing.requires_version('2.2') +class TestNucMutagenesis(testing.PyMOLTestCase): + + def test_CanGetSourceSequence(self): + cmd.load(self.datafile("1rna.cif")) + seq = cmd.get_fastastr('/1rna/A/A').splitlines()[1] + self.assertEqual(seq, "UUAUAUAUAUAUAA") + + def test_CanGetFragment(self): + cmd.fragment("gtp") + numAtoms = cmd.count_atoms("gtp") + self.assertEqual(numAtoms, 48) + + def test_CanInit(self): + cmd.wizard("nucmutagenesis") + self.assertTrue(cmd.get_wizard() != None) + + def test_CorrectChiDihedral(self): + cmd.load(self.datafile("1rna.cif")) + src_dihedral = cmd.get_dihedral("/1rna/A/A/14 & name O4'", + "/1rna/A/A/14 & name C1'", + "/1rna/A/A/14 & name N9", + "/1rna/A/A/14 & name C4'") + cmd.wizard("nucmutagenesis") + cmd.select("/1rna/A/A/14") + cmd.get_wizard().mode = "Guanine" + cmd.get_wizard().do_select("sele") + cmd.get_wizard().apply() + des_dihedral = cmd.get_dihedral("/1rna/A/A/14 & name O4'", + "/1rna/A/A/14 & name C1'", + "/1rna/A/A/14 & name N9", + "/1rna/A/A/14 & name C4'") + self.assertAlmostEqual(src_dihedral, des_dihedral, delta = 2.0) + + def test_CanGetNewRNASequence(self): + cmd.load(self.datafile("1rna.cif")) + cmd.wizard("nucmutagenesis") + cmd.select("/1rna/A/A/14") + cmd.get_wizard().mode = "Guanine" + cmd.get_wizard().do_select("sele") + cmd.get_wizard().apply() + seq = cmd.get_fastastr("/1rna/A/A").splitlines()[1] + self.assertEqual(seq, "UUAUAUAUAUAUAG") + + def test_CanGetNewDNASequence(self): + cmd.load(self.datafile("1bna.cif")) + cmd.wizard("nucmutagenesis") + cmd.select("/1bna/A/A/1") + cmd.get_wizard().mode = "Adenine" + cmd.get_wizard().do_select("sele") + cmd.get_wizard().apply() + seq = cmd.get_fastastr("/1bna/A/A").splitlines()[1] + self.assertEqual(seq, "AGCGAATTCGCG") + + def test_CanMutateNonCanonicalNucleo(self): + cmd.load(self.datafile("1k5e.cif")) + cmd.wizard("nucmutagenesis") + cmd.select("/1k5e/A/A/6") + cmd.get_wizard().mode = "Adenine" + cmd.get_wizard().do_select("sele") + cmd.get_wizard().apply() + seq = cmd.get_fastastr("/1k5e/A/A").splitlines()[1] + self.assertEqual(seq, "CGGACAAGAAG")