-
Notifications
You must be signed in to change notification settings - Fork 1
/
Copy pathreference.pdb
28 lines (28 loc) · 1.86 KB
/
reference.pdb
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
TITLE alanine dipeptide in vacuum
REMARK THIS IS A SIMULATION BOX
CRYST1 28.559 28.559 28.558 60.00 60.00 90.00 P 1 1
MODEL 1
ATOM 1 1HH3 ACE 1 20.900 12.650 12.200 1.00 0.00
ATOM 2 CH3 ACE 1 20.000 12.240 11.740 1.00 0.00
ATOM 3 2HH3 ACE 1 19.440 13.160 11.580 1.00 0.00
ATOM 4 3HH3 ACE 1 19.470 11.550 12.400 1.00 0.00
ATOM 5 C ACE 1 20.380 11.520 10.460 1.00 0.00
ATOM 6 O ACE 1 21.560 11.390 10.140 1.00 0.00
ATOM 7 N ALA 2 19.380 11.100 9.680 1.00 0.00
ATOM 8 H ALA 2 18.430 11.250 10.010 1.00 0.00
ATOM 9 CA ALA 2 19.520 10.590 8.330 1.00 0.00
ATOM 10 HA ALA 2 20.290 9.830 8.200 1.00 0.00
ATOM 11 CB ALA 2 18.160 9.920 8.100 1.00 0.00
ATOM 12 HB1 ALA 2 17.990 9.210 8.910 1.00 0.00
ATOM 13 HB2 ALA 2 17.400 10.700 8.010 1.00 0.00
ATOM 14 HB3 ALA 2 18.200 9.370 7.160 1.00 0.00
ATOM 15 C ALA 2 19.860 11.700 7.350 1.00 0.00
ATOM 16 O ALA 2 19.780 12.880 7.680 1.00 0.00
ATOM 17 N NME 3 20.310 11.280 6.170 1.00 0.00
ATOM 18 H NME 3 20.520 10.300 6.130 1.00 0.00
ATOM 19 CH3 NME 3 20.440 12.050 4.940 1.00 0.00
ATOM 20 1HH3 NME 3 19.440 12.240 4.540 1.00 0.00
ATOM 21 2HH3 NME 3 21.010 12.970 5.040 1.00 0.00
ATOM 22 3HH3 NME 3 20.890 11.430 4.170 1.00 0.00
TER
ENDMDL