Ticket #9946: clusters.dock4.pdb

File clusters.dock4.pdb, 2.2 KB (added by ute.roehrig@…, 2 years ago)

Added by email2trac

Line 
1REMARK Energy: 11.2531
2REMARK SimpleFitness: 11.2531
3REMARK FullFitness: -1929.8079
4REMARK InterFull: -37.158
5REMARK IntraFull: 44.0272
6REMARK solvFull: -2194.3
7REMARK surfFull: 257.623
8REMARK extraFull: 0.0
9REMARK deltaGcompsolvpol: -2194.3
10REMARK deltaGcompsolvnonpol: 257.623
11REMARK deltaGprotsolvpol: -2207.49
12REMARK deltaGprotsolvnonpol: 258.953
13REMARK deltaGligsolvpol: -2.73442
14REMARK deltaGligsolvnonpol: 5.96593
15REMARK deltaGvdw: -37.158
16REMARK deltaGelec: 0.0
17REMARK deltaG: -7.2207727
18REMARK Cluster: 0
19REMARK ClusterRank: 0
20ATOM 6221 C1 LIG 1 59.109 53.310 20.835 1.00 0.00 LIG
21ATOM 6222 C2 LIG 1 60.444 53.719 20.639 1.00 0.00 LIG
22ATOM 6223 C3 LIG 1 61.145 54.326 21.681 1.00 0.00 LIG
23ATOM 6224 C4 LIG 1 60.547 54.473 22.931 1.00 0.00 LIG
24ATOM 6225 C5 LIG 1 60.783 54.956 25.227 1.00 0.00 LIG
25ATOM 6226 C6 LIG 1 61.597 55.364 26.282 1.00 0.00 LIG
26ATOM 6227 C7 LIG 1 61.157 55.225 27.597 1.00 0.00 LIG
27ATOM 6228 C8 LIG 1 59.887 54.672 27.858 1.00 0.00 LIG
28ATOM 6229 C9 LIG 1 59.057 54.279 26.796 1.00 0.00 LIG
29ATOM 6230 C10 LIG 1 59.500 54.425 25.476 1.00 0.00 LIG
30ATOM 6231 C11 LIG 1 59.237 54.010 23.156 1.00 0.00 LIG
31ATOM 6232 C12 LIG 1 58.511 53.465 22.094 1.00 0.00 LIG
32ATOM 6233 CL1 LIG 1 58.160 52.599 19.568 1.00 0.00 LIG
33ATOM 6234 CL2 LIG 1 61.275 53.538 19.128 1.00 0.00 LIG
34ATOM 6235 O1 LIG 1 61.300 55.076 23.936 1.00 0.00 LIG
35ATOM 6236 CL3 LIG 1 59.301 54.481 29.476 1.00 0.00 LIG
36ATOM 6237 CL4 LIG 1 62.229 55.767 28.850 1.00 0.00 LIG
37ATOM 6238 O2 LIG 1 58.649 54.035 24.430 1.00 0.00 LIG
38ATOM 6239 H1 LIG 1 62.160 54.665 21.525 1.00 0.00 LIG
39ATOM 6240 H2 LIG 1 62.578 55.778 26.084 1.00 0.00 LIG
40ATOM 6241 H3 LIG 1 58.072 53.867 26.993 1.00 0.00 LIG
41ATOM 6242 H4 LIG 1 57.502 53.110 22.261 1.00 0.00 LIG
42TER