Mercurial > repos > chemteam > ambertools_acpype

annotate test-data/sarscov2_helicase_ZincBindingDomain.pdb @ 13:095ad4d096d1 draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
author chemteam
date Thu, 27 Jan 2022 17:18:33 +0000
parents
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
13
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1 ATOM 1 N ALA 1 451.649 -5.712 69.486 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
2 ATOM 2 H1 ALA 1 450.883 -6.309 69.206 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
3 ATOM 3 H2 ALA 1 451.742 -5.736 70.492 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
4 ATOM 4 H3 ALA 1 452.505 -6.045 69.064 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
5 ATOM 5 CA ALA 1 451.382 -4.305 69.037 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
6 ATOM 6 HA ALA 1 450.489 -3.941 69.546 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
7 ATOM 7 CB ALA 1 452.583 -3.448 69.480 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
8 ATOM 8 HB1 ALA 1 453.487 -3.780 68.967 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
9 ATOM 9 HB2 ALA 1 452.399 -2.399 69.241 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
10 ATOM 10 HB3 ALA 1 452.726 -3.537 70.558 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
11 ATOM 11 C ALA 1 451.177 -4.128 67.546 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
12 ATOM 12 O ALA 1 450.896 -3.027 67.092 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
13 ATOM 13 N VAL 2 451.298 -5.210 66.754 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
14 ATOM 14 H VAL 2 451.475 -6.116 67.161 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
15 ATOM 15 CA VAL 2 451.264 -5.158 65.309 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
16 ATOM 16 HA VAL 2 451.033 -4.151 64.977 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
17 ATOM 17 CB VAL 2 452.586 -5.609 64.686 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
18 ATOM 18 HB VAL 2 452.672 -6.695 64.753 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
19 ATOM 19 CG1 VAL 2 452.667 -5.189 63.207 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
20 ATOM 20 HG11 VAL 2 452.654 -4.102 63.129 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
21 ATOM 21 HG12 VAL 2 453.594 -5.566 62.774 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
22 ATOM 22 HG13 VAL 2 451.831 -5.606 62.645 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
23 ATOM 23 CG2 VAL 2 453.765 -4.981 65.459 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
24 ATOM 24 HG21 VAL 2 453.849 -5.408 66.458 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
25 ATOM 25 HG22 VAL 2 454.698 -5.192 64.934 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
26 ATOM 26 HG23 VAL 2 453.640 -3.899 65.527 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
27 ATOM 27 C VAL 2 450.137 -6.087 64.929 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
28 ATOM 28 O VAL 2 449.922 -7.082 65.623 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
29 ATOM 29 N GLY 3 449.347 -5.763 63.894 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
30 ATOM 30 H GLY 3 449.526 -4.931 63.349 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
31 ATOM 31 CA GLY 3 448.202 -6.590 63.544 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
32 ATOM 32 HA2 GLY 3 448.526 -7.622 63.401 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
33 ATOM 33 HA3 GLY 3 447.482 -6.565 64.363 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
34 ATOM 34 C GLY 3 447.521 -6.135 62.292 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
35 ATOM 35 O GLY 3 448.018 -5.272 61.574 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
36 ATOM 36 N ALA 4 446.339 -6.701 61.997 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
37 ATOM 37 H ALA 4 445.958 -7.398 62.619 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
38 ATOM 38 CA ALA 4 445.540 -6.325 60.855 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
39 ATOM 39 HA ALA 4 446.178 -5.964 60.047 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
40 ATOM 40 CB ALA 4 444.767 -7.548 60.344 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
41 ATOM 41 HB1 ALA 4 444.285 -8.067 61.175 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
42 ATOM 42 HB2 ALA 4 444.004 -7.235 59.630 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
43 ATOM 43 HB3 ALA 4 445.457 -8.229 59.843 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
44 ATOM 44 C ALA 4 444.515 -5.266 61.193 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
45 ATOM 45 O ALA 4 443.754 -5.390 62.151 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
46 ATOM 46 N CY1 5 444.443 -4.188 60.391 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
47 ATOM 47 HN CY1 5 445.076 -4.102 59.609 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
48 ATOM 48 CA CY1 5 443.446 -3.151 60.572 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
49 ATOM 49 HA CY1 5 443.649 -2.656 61.519 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
50 ATOM 50 CB CY1 5 443.597 -2.100 59.443 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
51 ATOM 51 HB3 CY1 5 443.538 -2.611 58.481 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
52 ATOM 52 HB2 CY1 5 444.592 -1.667 59.526 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
53 ATOM 53 SG CY1 5 442.360 -0.739 59.440 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
54 ATOM 54 C CY1 5 442.003 -3.650 60.562 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
55 ATOM 55 O CY1 5 441.581 -4.352 59.650 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
56 ATOM 56 N VAL 6 441.181 -3.202 61.531 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
57 ATOM 57 H VAL 6 441.551 -2.562 62.217 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
58 ATOM 58 CA VAL 6 439.807 -3.651 61.711 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
59 ATOM 59 HA VAL 6 439.841 -4.737 61.801 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
60 ATOM 60 CB VAL 6 439.262 -3.088 63.028 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
61 ATOM 61 HB VAL 6 440.042 -3.201 63.783 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
62 ATOM 62 CG1 VAL 6 438.946 -1.586 62.913 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
63 ATOM 63 HG11 VAL 6 438.030 -1.442 62.345 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
64 ATOM 64 HG12 VAL 6 438.795 -1.165 63.904 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
65 ATOM 65 HG13 VAL 6 439.765 -1.063 62.428 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
66 ATOM 66 CG2 VAL 6 438.038 -3.872 63.542 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
67 ATOM 67 HG21 VAL 6 438.285 -4.931 63.623 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
68 ATOM 68 HG22 VAL 6 437.755 -3.500 64.527 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
69 ATOM 69 HG23 VAL 6 437.192 -3.749 62.866 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
70 ATOM 70 C VAL 6 438.894 -3.326 60.530 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
71 ATOM 71 O VAL 6 437.857 -3.949 60.325 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
72 ATOM 72 N LEU 7 439.268 -2.343 59.693 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
73 ATOM 73 H LEU 7 440.138 -1.852 59.853 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
74 ATOM 74 CA LEU 7 438.444 -1.935 58.579 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
75 ATOM 75 HA LEU 7 437.407 -2.238 58.721 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
76 ATOM 76 CB LEU 7 438.513 -0.402 58.537 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
77 ATOM 77 HB2 LEU 7 439.554 -0.096 58.655 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
78 ATOM 78 HB3 LEU 7 438.191 -0.040 57.558 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
79 ATOM 79 CG LEU 7 437.649 0.258 59.614 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
80 ATOM 80 HG LEU 7 437.630 -0.356 60.509 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
81 ATOM 81 CD1 LEU 7 438.227 1.622 59.983 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
82 ATOM 82 HD11 LEU 7 438.240 2.275 59.109 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
83 ATOM 83 HD12 LEU 7 437.627 2.083 60.768 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
84 ATOM 84 HD13 LEU 7 439.244 1.495 60.341 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
85 ATOM 85 CD2 LEU 7 436.223 0.406 59.089 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
86 ATOM 86 HD21 LEU 7 435.859 -0.544 58.697 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
87 ATOM 87 HD22 LEU 7 435.586 0.710 59.906 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
88 ATOM 88 HD23 LEU 7 436.184 1.160 58.301 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
89 ATOM 89 C LEU 7 438.895 -2.422 57.218 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
90 ATOM 90 O LEU 7 438.073 -2.696 56.350 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
91 ATOM 91 N CY1 8 440.216 -2.516 56.980 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
92 ATOM 92 HN CY1 8 440.876 -2.274 57.707 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
93 ATOM 93 CA CY1 8 440.734 -2.778 55.645 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
94 ATOM 94 HA CY1 8 439.932 -3.089 54.976 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
95 ATOM 95 CB CY1 8 441.394 -1.500 55.041 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
96 ATOM 96 HB3 CY1 8 440.664 -0.690 55.069 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
97 ATOM 97 HB2 CY1 8 441.628 -1.690 53.992 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
98 ATOM 98 SG CY1 8 442.927 -0.929 55.864 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
99 ATOM 99 C CY1 8 441.758 -3.880 55.649 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
100 ATOM 100 O CY1 8 442.398 -4.140 54.634 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
101 ATOM 101 N ASN 9 441.979 -4.516 56.811 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
102 ATOM 102 H ASN 9 441.458 -4.214 57.622 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
103 ATOM 103 CA ASN 9 442.845 -5.661 57.000 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
104 ATOM 104 HA ASN 9 442.736 -5.911 58.054 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
105 ATOM 105 CB ASN 9 442.332 -6.878 56.184 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
106 ATOM 106 HB2 ASN 9 441.272 -6.756 55.955 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
107 ATOM 107 HB3 ASN 9 442.876 -6.951 55.241 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
108 ATOM 108 CG ASN 9 442.475 -8.159 56.994 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
109 ATOM 109 OD1 ASN 9 441.910 -8.288 58.081 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
110 ATOM 110 ND2 ASN 9 443.232 -9.147 56.474 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
111 ATOM 111 HD21 ASN 9 443.363 -9.994 57.004 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
112 ATOM 112 HD22 ASN 9 443.679 -9.024 55.579 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
113 ATOM 113 C ASN 9 444.345 -5.426 56.797 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
114 ATOM 114 O ASN 9 445.158 -6.284 57.129 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
115 ATOM 115 N SER 10 444.776 -4.254 56.269 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
116 ATOM 116 H SER 10 444.096 -3.553 56.003 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
117 ATOM 117 CA SER 10 446.186 -3.929 56.087 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
118 ATOM 118 HA SER 10 446.603 -4.657 55.390 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
119 ATOM 119 CB SER 10 446.484 -2.517 55.526 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
120 ATOM 120 HB2 SER 10 446.313 -1.770 56.302 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
121 ATOM 121 HB3 SER 10 447.530 -2.472 55.221 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
122 ATOM 122 OG SER 10 445.652 -2.199 54.421 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
123 ATOM 123 HG SER 10 445.490 -3.001 53.918 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
124 ATOM 124 C SER 10 446.971 -3.986 57.375 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
125 ATOM 125 O SER 10 446.491 -3.565 58.428 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
126 ATOM 126 N GLN 11 448.210 -4.503 57.307 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
127 ATOM 127 H GLN 11 448.567 -4.809 56.415 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
128 ATOM 128 CA GLN 11 449.085 -4.605 58.453 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
129 ATOM 129 HA GLN 11 448.521 -5.138 59.214 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
130 ATOM 130 CB GLN 11 450.332 -5.452 58.100 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
131 ATOM 131 HB2 GLN 11 450.244 -5.820 57.076 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
132 ATOM 132 HB3 GLN 11 451.221 -4.822 58.128 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
133 ATOM 133 CG GLN 11 450.566 -6.681 59.018 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
134 ATOM 134 HG2 GLN 11 451.385 -7.266 58.598 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
135 ATOM 135 HG3 GLN 11 450.885 -6.314 59.995 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
136 ATOM 136 CD GLN 11 449.365 -7.618 59.235 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
137 ATOM 137 OE1 GLN 11 449.260 -8.268 60.276 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
138 ATOM 138 NE2 GLN 11 448.445 -7.721 58.251 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
139 ATOM 139 HE21 GLN 11 448.565 -7.205 57.394 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
140 ATOM 140 HE22 GLN 11 447.627 -8.294 58.398 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
141 ATOM 141 C GLN 11 449.444 -3.248 59.028 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
142 ATOM 142 O GLN 11 449.590 -2.268 58.301 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
143 ATOM 143 N THR 12 449.529 -3.148 60.357 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
144 ATOM 144 H THR 12 449.375 -3.966 60.930 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
145 ATOM 145 CA THR 12 449.638 -1.861 61.028 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
146 ATOM 146 HA THR 12 450.287 -1.205 60.445 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
147 ATOM 147 CB THR 12 448.294 -1.143 61.233 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
148 ATOM 148 HB THR 12 447.881 -0.944 60.246 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
149 ATOM 149 CG2 THR 12 447.286 -2.025 61.987 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
150 ATOM 150 HG21 THR 12 447.683 -2.348 62.946 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
151 ATOM 151 HG22 THR 12 446.371 -1.460 62.161 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
152 ATOM 152 HG23 THR 12 447.025 -2.891 61.382 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
153 ATOM 153 OG1 THR 12 448.436 0.100 61.929 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
154 ATOM 154 HG1 THR 12 447.570 0.521 61.984 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
155 ATOM 155 C THR 12 450.274 -2.070 62.374 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
156 ATOM 156 O THR 12 450.214 -3.156 62.943 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
157 ATOM 157 N SER 13 450.886 -1.013 62.933 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
158 ATOM 158 H SER 13 450.903 -0.137 62.429 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
159 ATOM 159 CA SER 13 451.430 -1.025 64.281 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
160 ATOM 160 HA SER 13 451.395 -2.033 64.688 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
161 ATOM 161 CB SER 13 452.906 -0.557 64.324 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
162 ATOM 162 HB2 SER 13 453.296 -0.653 65.338 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
163 ATOM 163 HB3 SER 13 453.495 -1.207 63.676 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
164 ATOM 164 OG SER 13 453.069 0.799 63.881 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
165 ATOM 165 HG SER 13 452.646 1.375 64.524 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
166 ATOM 166 C SER 13 450.661 -0.132 65.218 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
167 ATOM 167 O SER 13 451.108 0.129 66.336 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
168 ATOM 168 N LEU 14 449.497 0.365 64.781 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
169 ATOM 169 H LEU 14 449.160 0.098 63.866 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
170 ATOM 170 CA LEU 14 448.724 1.350 65.502 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
171 ATOM 171 HA LEU 14 449.271 1.660 66.388 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
172 ATOM 172 CB LEU 14 448.455 2.613 64.650 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
173 ATOM 173 HB2 LEU 14 447.796 2.334 63.838 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
174 ATOM 174 HB3 LEU 14 447.935 3.355 65.258 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
175 ATOM 175 CG LEU 14 449.708 3.252 64.031 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
176 ATOM 176 HG LEU 14 450.297 2.486 63.526 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
177 ATOM 177 CD1 LEU 14 449.312 4.280 62.963 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
178 ATOM 178 HD11 LEU 14 448.682 5.052 63.406 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
179 ATOM 179 HD12 LEU 14 450.200 4.740 62.532 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
180 ATOM 180 HD13 LEU 14 448.754 3.787 62.166 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
181 ATOM 181 CD2 LEU 14 450.580 3.903 65.106 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
182 ATOM 182 HD21 LEU 14 450.842 3.177 65.874 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
183 ATOM 183 HD22 LEU 14 451.497 4.260 64.645 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
184 ATOM 184 HD23 LEU 14 450.056 4.740 65.564 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
185 ATOM 185 C LEU 14 447.373 0.818 65.935 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
186 ATOM 186 O LEU 14 446.705 0.048 65.240 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
187 ATOM 187 N ARG 15 446.934 1.256 67.124 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
188 ATOM 188 H ARG 15 447.530 1.880 67.650 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
189 ATOM 189 CA ARG 15 445.597 1.057 67.639 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
190 ATOM 190 HA ARG 15 444.930 0.741 66.840 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
191 ATOM 191 CB ARG 15 445.590 0.027 68.799 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
192 ATOM 192 HB2 ARG 15 446.229 0.418 69.590 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
193 ATOM 193 HB3 ARG 15 444.580 -0.049 69.205 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
194 ATOM 194 CG ARG 15 446.067 -1.388 68.411 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
195 ATOM 195 HG2 ARG 15 445.247 -1.903 67.913 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
196 ATOM 196 HG3 ARG 15 446.900 -1.334 67.711 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
197 ATOM 197 CD ARG 15 446.506 -2.221 69.612 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
198 ATOM 198 HD2 ARG 15 445.737 -2.180 70.384 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
199 ATOM 199 HD3 ARG 15 446.665 -3.254 69.303 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
200 ATOM 200 NE ARG 15 447.802 -1.630 70.089 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
201 ATOM 201 HE ARG 15 448.365 -1.149 69.401 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
202 ATOM 202 CZ ARG 15 448.246 -1.690 71.348 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
203 ATOM 203 NH1 ARG 15 447.553 -2.309 72.300 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
204 ATOM 204 HH11 ARG 15 447.973 -2.446 73.205 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
205 ATOM 205 HH12 ARG 15 446.639 -2.687 72.098 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
206 ATOM 206 NH2 ARG 15 449.418 -1.141 71.655 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
207 ATOM 207 HH21 ARG 15 449.943 -0.651 70.943 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
208 ATOM 208 HH22 ARG 15 449.769 -1.170 72.599 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
209 ATOM 209 C ARG 15 445.110 2.375 68.209 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
210 ATOM 210 O ARG 15 445.907 3.215 68.625 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
211 ATOM 211 N CY4 16 443.788 2.613 68.293 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
212 ATOM 212 HN CY4 16 443.119 1.934 67.958 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
213 ATOM 213 CA CY4 16 443.311 3.779 69.019 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
214 ATOM 214 HA CY4 16 444.025 4.597 68.918 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
215 ATOM 215 CB CY4 16 441.972 4.308 68.474 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
216 ATOM 216 HB3 CY4 16 441.173 3.602 68.703 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
217 ATOM 217 HB2 CY4 16 442.046 4.405 67.390 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
218 ATOM 218 SG CY4 16 441.584 5.951 69.175 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
219 ATOM 219 C CY4 16 443.150 3.442 70.495 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
220 ATOM 220 O CY4 16 442.513 2.453 70.850 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
221 ATOM 221 N GLY 17 443.719 4.254 71.409 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
222 ATOM 222 H GLY 17 444.239 5.064 71.104 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
223 ATOM 223 CA GLY 17 443.633 3.960 72.835 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
224 ATOM 224 HA2 GLY 17 443.658 2.882 72.998 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
225 ATOM 225 HA3 GLY 17 444.507 4.392 73.320 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
226 ATOM 226 C GLY 17 442.410 4.514 73.484 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
227 ATOM 227 O GLY 17 442.063 4.120 74.590 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
228 ATOM 228 N ALA 18 441.728 5.456 72.816 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
229 ATOM 229 H ALA 18 442.075 5.760 71.916 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
230 ATOM 230 CA ALA 18 440.457 5.972 73.276 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
231 ATOM 231 HA ALA 18 440.542 6.244 74.330 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
232 ATOM 232 CB ALA 18 440.121 7.239 72.480 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
233 ATOM 233 HB1 ALA 18 440.573 7.218 71.493 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
234 ATOM 234 HB2 ALA 18 439.042 7.377 72.421 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
235 ATOM 235 HB3 ALA 18 440.541 8.097 73.008 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
236 ATOM 236 C ALA 18 439.298 4.993 73.142 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
237 ATOM 237 O ALA 18 438.401 4.919 73.980 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
238 ATOM 238 N CY4 19 439.289 4.217 72.043 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
239 ATOM 239 HN CY4 19 440.087 4.221 71.424 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
240 ATOM 240 CA CY4 19 438.253 3.250 71.749 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
241 ATOM 241 HA CY4 19 437.278 3.692 71.962 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
242 ATOM 242 CB CY4 19 438.274 2.807 70.253 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
243 ATOM 243 HB3 CY4 19 437.396 2.192 70.051 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
244 ATOM 244 HB2 CY4 19 439.160 2.200 70.085 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
245 ATOM 245 SG CY4 19 438.331 4.170 69.070 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
246 ATOM 246 C CY4 19 438.473 2.024 72.631 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
247 ATOM 247 O CY4 19 439.539 1.415 72.597 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
248 ATOM 248 N ILE 20 437.481 1.619 73.448 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
249 ATOM 249 H ILE 20 436.608 2.127 73.433 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
250 ATOM 250 CA ILE 20 437.650 0.621 74.506 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
251 ATOM 251 HA ILE 20 438.430 1.013 75.162 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
252 ATOM 252 CB ILE 20 436.398 0.441 75.346 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
253 ATOM 253 HB ILE 20 436.533 -0.419 76.005 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
254 ATOM 254 CG2 ILE 20 436.260 1.688 76.231 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
255 ATOM 255 HG21 ILE 20 436.095 2.579 75.622 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
256 ATOM 256 HG22 ILE 20 435.416 1.569 76.910 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
257 ATOM 257 HG23 ILE 20 437.159 1.825 76.833 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
258 ATOM 258 CG1 ILE 20 435.133 0.234 74.487 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
259 ATOM 259 HG12 ILE 20 434.851 1.153 73.971 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
260 ATOM 260 HG13 ILE 20 435.341 -0.527 73.735 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
261 ATOM 261 CD1 ILE 20 433.949 -0.264 75.316 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
262 ATOM 262 HD11 ILE 20 434.284 -0.962 76.083 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
263 ATOM 263 HD12 ILE 20 433.450 0.580 75.794 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
264 ATOM 264 HD13 ILE 20 433.241 -0.765 74.659 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
265 ATOM 265 C ILE 20 438.130 -0.763 74.119 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
266 ATOM 266 O ILE 20 438.783 -1.439 74.912 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
267 ATOM 267 N ARG 21 437.849 -1.254 72.900 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
268 ATOM 268 H ARG 21 437.303 -0.716 72.242 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
269 ATOM 269 CA ARG 21 438.354 -2.554 72.510 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
270 ATOM 270 HA ARG 21 438.476 -3.176 73.392 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
271 ATOM 271 CB ARG 21 437.369 -3.277 71.556 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
272 ATOM 272 HB2 ARG 21 437.270 -2.685 70.644 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
273 ATOM 273 HB3 ARG 21 437.798 -4.238 71.267 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
274 ATOM 274 CG ARG 21 435.944 -3.549 72.106 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
275 ATOM 275 HG2 ARG 21 435.418 -2.597 72.184 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
276 ATOM 276 HG3 ARG 21 435.426 -4.116 71.337 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
277 ATOM 277 CD ARG 21 435.776 -4.281 73.452 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
278 ATOM 278 HD2 ARG 21 435.702 -3.534 74.243 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
279 ATOM 279 HD3 ARG 21 434.862 -4.872 73.456 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
280 ATOM 280 NE ARG 21 436.972 -5.119 73.729 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
281 ATOM 281 HE ARG 21 437.727 -4.673 74.227 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
282 ATOM 282 CZ ARG 21 437.085 -6.424 73.475 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
283 ATOM 283 NH1 ARG 21 436.185 -7.072 72.784 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
284 ATOM 284 HH11 ARG 21 436.303 -8.053 72.584 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
285 ATOM 285 HH12 ARG 21 435.442 -6.560 72.352 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
286 ATOM 286 NH2 ARG 21 438.168 -7.023 73.935 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
287 ATOM 287 HH21 ARG 21 438.833 -6.512 74.494 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
288 ATOM 288 HH22 ARG 21 438.306 -8.006 73.763 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
289 ATOM 289 C ARG 21 439.726 -2.482 71.865 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
290 ATOM 290 O ARG 21 440.265 -3.505 71.452 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
291 ATOM 291 N ARG 22 440.343 -1.280 71.811 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
292 ATOM 292 H ARG 22 439.858 -0.479 72.189 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
293 ATOM 293 CA ARG 22 441.668 -1.033 71.256 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
294 ATOM 294 HA ARG 22 441.767 0.048 71.166 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
295 ATOM 295 CB ARG 22 442.755 -1.495 72.262 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
296 ATOM 296 HB2 ARG 22 442.437 -2.424 72.738 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
297 ATOM 297 HB3 ARG 22 443.702 -1.691 71.761 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
298 ATOM 298 CG ARG 22 443.070 -0.435 73.342 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
299 ATOM 299 HG2 ARG 22 443.761 0.291 72.913 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
300 ATOM 300 HG3 ARG 22 442.155 0.092 73.617 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
301 ATOM 301 CD ARG 22 443.670 -1.043 74.619 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
302 ATOM 302 HD2 ARG 22 442.872 -1.460 75.235 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
303 ATOM 303 HD3 ARG 22 444.349 -1.845 74.330 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
304 ATOM 304 NE ARG 22 444.415 0.020 75.386 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
305 ATOM 305 HE ARG 22 443.981 0.930 75.448 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
306 ATOM 306 CZ ARG 22 445.616 -0.157 75.958 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
307 ATOM 307 NH1 ARG 22 446.239 -1.333 75.931 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
308 ATOM 308 HH11 ARG 22 445.783 -2.130 75.515 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
309 ATOM 309 HH12 ARG 22 447.124 -1.444 76.401 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
310 ATOM 310 NH2 ARG 22 446.221 0.871 76.550 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
311 ATOM 311 HH21 ARG 22 445.741 1.755 76.634 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
312 ATOM 312 HH22 ARG 22 447.134 0.757 76.963 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
313 ATOM 313 C ARG 22 441.900 -1.574 69.842 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
314 ATOM 314 O ARG 22 442.896 -2.263 69.599 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
315 ATOM 315 N PRO 23 441.015 -1.281 68.885 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
316 ATOM 316 CD PRO 23 440.001 -0.229 68.986 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
317 ATOM 317 HD2 PRO 23 440.401 0.650 69.489 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
318 ATOM 318 HD3 PRO 23 439.119 -0.609 69.503 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
319 ATOM 319 CG PRO 23 439.646 0.115 67.547 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
320 ATOM 320 HG2 PRO 23 440.330 0.873 67.161 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
321 ATOM 321 HG3 PRO 23 438.614 0.452 67.472 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
322 ATOM 322 CB PRO 23 439.868 -1.215 66.828 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
323 ATOM 323 HB2 PRO 23 440.050 -1.065 65.765 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
324 ATOM 324 HB3 PRO 23 439.007 -1.867 66.976 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
325 ATOM 325 CA PRO 23 441.091 -1.814 67.537 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
326 ATOM 326 HA PRO 23 441.000 -2.901 67.561 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
327 ATOM 327 C PRO 23 442.354 -1.425 66.813 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
328 ATOM 328 O PRO 23 442.760 -0.262 66.849 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
329 ATOM 329 N PHE 24 442.969 -2.394 66.119 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
330 ATOM 330 H PHE 24 442.568 -3.320 66.123 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
331 ATOM 331 CA PHE 24 443.995 -2.137 65.137 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
332 ATOM 332 HA PHE 24 444.820 -1.623 65.628 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
333 ATOM 333 CB PHE 24 444.526 -3.469 64.557 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
334 ATOM 334 HB2 PHE 24 443.684 -4.115 64.311 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
335 ATOM 335 HB3 PHE 24 445.096 -3.274 63.648 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
336 ATOM 336 CG PHE 24 445.419 -4.142 65.552 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
337 ATOM 337 CD1 PHE 24 446.740 -3.698 65.699 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
338 ATOM 338 HD1 PHE 24 447.101 -2.870 65.107 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
339 ATOM 339 CE1 PHE 24 447.594 -4.307 66.623 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
340 ATOM 340 HE1 PHE 24 448.604 -3.954 66.718 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
341 ATOM 341 CZ PHE 24 447.138 -5.374 67.407 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
342 ATOM 342 HZ PHE 24 447.800 -5.847 68.116 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
343 ATOM 343 CE2 PHE 24 445.821 -5.829 67.263 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
344 ATOM 344 HE2 PHE 24 445.465 -6.658 67.857 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
345 ATOM 345 CD2 PHE 24 444.966 -5.213 66.339 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
346 ATOM 346 HD2 PHE 24 443.950 -5.567 66.234 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
347 ATOM 347 C PHE 24 443.502 -1.258 63.996 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
348 ATOM 348 O PHE 24 442.467 -1.511 63.378 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
349 ATOM 349 N LEU 25 444.252 -0.188 63.689 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
350 ATOM 350 H LEU 25 445.100 -0.009 64.208 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
351 ATOM 351 CA LEU 25 443.880 0.768 62.671 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
352 ATOM 352 HA LEU 25 443.181 0.308 61.981 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
353 ATOM 353 CB LEU 25 443.265 2.055 63.286 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
354 ATOM 354 HB2 LEU 25 443.836 2.343 64.170 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
355 ATOM 355 HB3 LEU 25 443.358 2.859 62.555 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
356 ATOM 356 CG LEU 25 441.771 1.930 63.649 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
357 ATOM 357 HG LEU 25 441.648 1.154 64.405 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
358 ATOM 358 CD1 LEU 25 441.231 3.250 64.208 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
359 ATOM 359 HD11 LEU 25 441.200 4.009 63.425 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
360 ATOM 360 HD12 LEU 25 440.225 3.098 64.600 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
361 ATOM 361 HD13 LEU 25 441.872 3.598 65.019 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
362 ATOM 362 CD2 LEU 25 440.942 1.567 62.413 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
363 ATOM 363 HD21 LEU 25 441.175 0.571 62.052 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
364 ATOM 364 HD22 LEU 25 439.883 1.587 62.670 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
365 ATOM 365 HD23 LEU 25 441.129 2.289 61.619 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
366 ATOM 366 C LEU 25 445.088 1.116 61.839 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
367 ATOM 367 O LEU 25 446.133 1.500 62.346 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
368 ATOM 368 N CY1 26 445.012 0.969 60.500 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
369 ATOM 369 HN CY1 26 444.160 0.624 60.080 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
370 ATOM 370 CA CY1 26 446.128 1.312 59.638 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
371 ATOM 371 HA CY1 26 447.033 0.912 60.074 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
372 ATOM 372 CB CY1 26 446.017 0.688 58.219 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
373 ATOM 373 HB3 CY1 26 445.708 -0.353 58.301 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
374 ATOM 374 HB2 CY1 26 447.012 0.693 57.775 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
375 ATOM 375 SG CY1 26 444.877 1.579 57.082 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
376 ATOM 376 C CY1 26 446.327 2.803 59.527 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
377 ATOM 377 O CY1 26 445.463 3.575 59.920 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
378 ATOM 378 N CYS 27 447.445 3.245 58.932 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
379 ATOM 379 H CYS 27 448.109 2.570 58.586 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
380 ATOM 380 CA CYS 27 447.806 4.648 58.865 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
381 ATOM 381 HA CYS 27 447.990 4.978 59.889 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
382 ATOM 382 CB CYS 27 449.128 4.802 58.081 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
383 ATOM 383 HB2 CYS 27 448.975 4.548 57.034 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
384 ATOM 384 HB3 CYS 27 449.466 5.835 58.134 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
385 ATOM 385 SG CYS 27 450.410 3.705 58.790 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
386 ATOM 386 HG CYS 27 449.824 2.548 58.469 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
387 ATOM 387 C CYS 27 446.752 5.567 58.268 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
388 ATOM 388 O CYS 27 446.483 6.628 58.827 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
389 ATOM 389 N LYS 28 446.093 5.169 57.159 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
390 ATOM 390 H LYS 28 446.302 4.270 56.748 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
391 ATOM 391 CA LYS 28 444.963 5.916 56.627 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
392 ATOM 392 HA LYS 28 445.251 6.964 56.548 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
393 ATOM 393 CB LYS 28 444.624 5.417 55.198 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
394 ATOM 394 HB2 LYS 28 444.339 4.365 55.249 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
395 ATOM 395 HB3 LYS 28 443.771 5.982 54.819 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
396 ATOM 396 CG LYS 28 445.793 5.564 54.208 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
397 ATOM 397 HG2 LYS 28 446.010 6.625 54.082 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
398 ATOM 398 HG3 LYS 28 446.681 5.090 54.614 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
399 ATOM 399 CD LYS 28 445.502 4.962 52.823 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
400 ATOM 400 HD2 LYS 28 445.194 3.927 52.972 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
401 ATOM 401 HD3 LYS 28 444.681 5.503 52.350 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
402 ATOM 402 CE LYS 28 446.731 4.978 51.903 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
403 ATOM 403 HE2 LYS 28 446.926 5.998 51.569 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
404 ATOM 404 HE3 LYS 28 447.593 4.615 52.465 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
405 ATOM 405 NZ LYS 28 446.516 4.091 50.738 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
406 ATOM 406 HZ1 LYS 28 446.332 3.152 51.064 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
407 ATOM 407 HZ2 LYS 28 445.714 4.405 50.212 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
408 ATOM 408 HZ3 LYS 28 447.335 4.083 50.149 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
409 ATOM 409 C LYS 28 443.715 5.853 57.509 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
410 ATOM 410 O LYS 28 443.213 6.876 57.957 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
411 ATOM 411 N CY1 29 443.238 4.647 57.894 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
412 ATOM 412 HN CY1 29 443.682 3.804 57.561 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
413 ATOM 413 CA CY1 29 442.017 4.515 58.687 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
414 ATOM 414 HA CY1 29 441.221 5.046 58.166 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
415 ATOM 415 CB CY1 29 441.571 3.039 58.819 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
416 ATOM 416 HB3 CY1 29 440.651 3.015 59.402 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
417 ATOM 417 HB2 CY1 29 442.337 2.479 59.358 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
418 ATOM 418 SG CY1 29 441.252 2.245 57.212 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
419 ATOM 419 C CY1 29 442.107 5.096 60.089 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
420 ATOM 420 O CY1 29 441.122 5.547 60.670 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
421 ATOM 421 N CYS 30 443.311 5.102 60.684 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
422 ATOM 422 H CYS 30 444.096 4.716 60.185 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
423 ATOM 423 CA CYS 30 443.573 5.789 61.928 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
424 ATOM 424 HA CYS 30 442.870 5.418 62.674 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
425 ATOM 425 CB CYS 30 445.002 5.474 62.418 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
426 ATOM 426 HB2 CYS 30 445.169 4.399 62.345 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
427 ATOM 427 HB3 CYS 30 445.739 5.982 61.796 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
428 ATOM 428 SG CYS 30 445.226 5.944 64.170 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
429 ATOM 429 HG CYS 30 445.337 7.262 63.948 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
430 ATOM 430 C CYS 30 443.388 7.291 61.802 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
431 ATOM 431 O CYS 30 442.767 7.920 62.651 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
432 ATOM 432 N TYR 31 443.877 7.897 60.704 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
433 ATOM 433 H TYR 31 444.358 7.346 60.007 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
434 ATOM 434 CA TYR 31 443.675 9.306 60.423 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
435 ATOM 435 HA TYR 31 444.034 9.874 61.280 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
436 ATOM 436 CB TYR 31 444.540 9.733 59.206 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
437 ATOM 437 HB2 TYR 31 445.583 9.508 59.417 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
438 ATOM 438 HB3 TYR 31 444.252 9.152 58.332 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
439 ATOM 439 CG TYR 31 444.413 11.200 58.867 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
440 ATOM 440 CD1 TYR 31 445.353 12.145 59.315 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
441 ATOM 441 HD1 TYR 31 446.193 11.827 59.916 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
442 ATOM 442 CE1 TYR 31 445.198 13.504 58.995 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
443 ATOM 443 HE1 TYR 31 445.921 14.226 59.344 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
444 ATOM 444 CZ TYR 31 444.101 13.922 58.233 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
445 ATOM 445 OH TYR 31 443.933 15.282 57.917 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
446 ATOM 446 HH TYR 31 444.586 15.844 58.338 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
447 ATOM 447 CE2 TYR 31 443.173 12.989 57.765 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
448 ATOM 448 HE2 TYR 31 442.330 13.310 57.171 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
449 ATOM 449 CD2 TYR 31 443.338 11.634 58.072 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
450 ATOM 450 HD2 TYR 31 442.618 10.918 57.699 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
451 ATOM 451 C TYR 31 442.209 9.642 60.210 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
452 ATOM 452 O TYR 31 441.709 10.572 60.840 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
453 ATOM 453 N ASP 32 441.484 8.856 59.383 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
454 ATOM 454 H ASP 32 441.948 8.098 58.899 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
455 ATOM 455 CA ASP 32 440.075 9.062 59.093 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
456 ATOM 456 HA ASP 32 439.948 10.028 58.603 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
457 ATOM 457 CB ASP 32 439.561 7.944 58.152 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
458 ATOM 458 HB2 ASP 32 439.650 6.976 58.648 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
459 ATOM 459 HB3 ASP 32 438.512 8.142 57.942 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
460 ATOM 460 CG ASP 32 440.316 7.904 56.836 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
461 ATOM 461 OD1 ASP 32 440.565 6.768 56.351 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
462 ATOM 462 OD2 ASP 32 440.646 8.995 56.311 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
463 ATOM 463 C ASP 32 439.222 9.034 60.359 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
464 ATOM 464 O ASP 32 438.350 9.874 60.584 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
465 ATOM 465 N HD2 33 439.510 8.061 61.245 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
466 ATOM 466 H HD2 33 440.218 7.379 61.008 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
467 ATOM 467 CA HD2 33 438.903 7.969 62.556 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
468 ATOM 468 HA HD2 33 437.823 7.980 62.420 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
469 ATOM 469 CB HD2 33 439.290 6.613 63.191 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
470 ATOM 470 HB2 HD2 33 438.903 5.806 62.567 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
471 ATOM 471 HB3 HD2 33 440.377 6.527 63.215 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
472 ATOM 472 CG HD2 33 438.774 6.429 64.582 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
473 ATOM 473 ND1 HD2 33 437.417 6.495 64.818 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
474 ATOM 474 HD1 HD2 33 436.683 6.606 64.129 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
475 ATOM 475 CE1 HD2 33 437.285 6.394 66.118 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
476 ATOM 476 HE1 HD2 33 436.334 6.391 66.631 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
477 ATOM 477 NE2 HD2 33 438.483 6.268 66.728 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
478 ATOM 478 CD2 HD2 33 439.449 6.289 65.749 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
479 ATOM 479 HD2 HD2 33 440.520 6.243 65.885 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
480 ATOM 480 C HD2 33 439.262 9.104 63.519 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
481 ATOM 481 O HD2 33 438.388 9.763 64.076 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
482 ATOM 482 N VAL 34 440.560 9.406 63.750 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
483 ATOM 483 H VAL 34 441.293 8.886 63.288 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
484 ATOM 484 CA VAL 34 440.924 10.391 64.764 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
485 ATOM 485 HA VAL 34 440.313 10.159 65.638 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
486 ATOM 486 CB VAL 34 442.370 10.327 65.263 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
487 ATOM 487 HB VAL 34 442.461 10.995 66.121 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
488 ATOM 488 CG1 VAL 34 442.715 8.908 65.754 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
489 ATOM 489 HG11 VAL 34 442.744 8.184 64.954 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
490 ATOM 490 HG12 VAL 34 443.688 8.922 66.243 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
491 ATOM 491 HG13 VAL 34 441.974 8.571 66.477 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
492 ATOM 492 CG2 VAL 34 443.373 10.809 64.199 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
493 ATOM 493 HG21 VAL 34 443.348 11.897 64.125 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
494 ATOM 494 HG22 VAL 34 444.384 10.509 64.471 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
495 ATOM 495 HG23 VAL 34 443.132 10.382 63.230 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
496 ATOM 496 C VAL 34 440.589 11.815 64.394 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
497 ATOM 497 O VAL 34 440.174 12.588 65.254 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
498 ATOM 498 N ILE 35 440.750 12.224 63.115 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
499 ATOM 499 H ILE 35 441.062 11.556 62.422 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
500 ATOM 500 CA ILE 35 440.649 13.615 62.707 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
501 ATOM 501 HA ILE 35 441.362 14.152 63.332 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
502 ATOM 502 CB ILE 35 441.091 13.794 61.251 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
503 ATOM 503 HB ILE 35 442.044 13.275 61.128 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
504 ATOM 504 CG2 ILE 35 440.080 13.160 60.280 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
505 ATOM 505 HG21 ILE 35 439.188 13.780 60.190 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
506 ATOM 506 HG22 ILE 35 440.534 13.067 59.293 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
507 ATOM 507 HG23 ILE 35 439.780 12.169 60.613 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
508 ATOM 508 CG1 ILE 35 441.307 15.255 60.809 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
509 ATOM 509 HG12 ILE 35 441.698 15.252 59.791 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
510 ATOM 510 HG13 ILE 35 440.353 15.784 60.798 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
511 ATOM 511 CD1 ILE 35 442.277 16.040 61.689 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
512 ATOM 512 HD11 ILE 35 443.202 15.476 61.807 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
513 ATOM 513 HD12 ILE 35 442.502 16.995 61.213 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
514 ATOM 514 HD13 ILE 35 441.836 16.234 62.667 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
515 ATOM 515 C ILE 35 439.286 14.227 62.971 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
516 ATOM 516 O ILE 35 439.191 15.374 63.408 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
517 ATOM 517 N SER 36 438.187 13.477 62.756 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
518 ATOM 518 H SER 36 438.283 12.526 62.427 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
519 ATOM 519 CA SER 36 436.860 14.058 62.837 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
520 ATOM 520 HA SER 36 436.933 15.144 62.893 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
521 ATOM 521 CB SER 36 436.063 13.755 61.546 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
522 ATOM 522 HB2 SER 36 435.157 14.362 61.542 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
523 ATOM 523 HB3 SER 36 436.661 14.023 60.674 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
524 ATOM 524 OG SER 36 435.688 12.376 61.468 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
525 ATOM 525 HG SER 36 436.449 11.862 61.182 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
526 ATOM 526 C SER 36 436.051 13.617 64.035 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
527 ATOM 527 O SER 36 434.935 14.097 64.233 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
528 ATOM 528 N THR 37 436.587 12.728 64.892 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
529 ATOM 529 H THR 37 437.509 12.357 64.710 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
530 ATOM 530 CA THR 37 435.916 12.325 66.125 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
531 ATOM 531 HA THR 37 434.887 12.685 66.115 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
532 ATOM 532 CB THR 37 435.821 10.811 66.347 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
533 ATOM 533 HB THR 37 435.090 10.623 67.131 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
534 ATOM 534 CG2 THR 37 435.347 10.104 65.076 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
535 ATOM 535 HG21 THR 37 435.992 10.307 64.225 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
536 ATOM 536 HG22 THR 37 435.314 9.027 65.248 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
537 ATOM 537 HG23 THR 37 434.341 10.445 64.832 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
538 ATOM 538 OG1 THR 37 437.050 10.221 66.757 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
539 ATOM 539 HG1 THR 37 437.619 10.156 65.982 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
540 ATOM 540 C THR 37 436.582 12.943 67.343 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
541 ATOM 541 O THR 37 437.502 13.766 67.253 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
542 ATOM 542 N SER 38 436.186 12.549 68.566 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
543 ATOM 543 H SER 38 435.449 11.865 68.663 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
544 ATOM 544 CA SER 38 436.796 13.067 69.779 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
545 ATOM 545 HA SER 38 437.195 14.067 69.610 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
546 ATOM 546 CB SER 38 435.775 13.158 70.938 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
547 ATOM 547 HB2 SER 38 436.271 13.492 71.850 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
548 ATOM 548 HB3 SER 38 435.007 13.886 70.675 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
549 ATOM 549 OG SER 38 435.150 11.889 71.166 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
550 ATOM 550 HG SER 38 434.512 11.986 71.878 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
551 ATOM 551 C SER 38 437.922 12.171 70.248 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
552 ATOM 552 O SER 38 438.568 12.425 71.261 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
553 ATOM 553 N HD2 39 438.205 11.098 69.495 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
554 ATOM 554 H HD2 39 437.675 10.934 68.650 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
555 ATOM 555 CA HD2 39 439.189 10.106 69.870 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
556 ATOM 556 HA HD2 39 439.233 10.021 70.957 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
557 ATOM 557 CB HD2 39 438.815 8.731 69.290 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
558 ATOM 558 HB2 HD2 39 438.653 8.816 68.215 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
559 ATOM 559 HB3 HD2 39 439.656 8.060 69.433 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
560 ATOM 560 CG HD2 39 437.595 8.132 69.916 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
561 ATOM 561 ND1 HD2 39 437.025 7.028 69.325 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
562 ATOM 562 HD1 HD2 39 437.286 6.582 68.452 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
563 ATOM 563 CE1 HD2 39 436.056 6.659 70.137 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
564 ATOM 564 HE1 HD2 39 435.486 5.766 69.984 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
565 ATOM 565 NE2 HD2 39 435.977 7.466 71.219 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
566 ATOM 566 CD2 HD2 39 436.959 8.423 71.079 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
567 ATOM 567 HD2 HD2 39 437.191 9.217 71.776 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
568 ATOM 568 C HD2 39 440.577 10.420 69.365 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
569 ATOM 569 O HD2 39 440.936 10.077 68.246 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
570 ATOM 570 N LYS 40 441.419 11.057 70.191 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
571 ATOM 571 H LYS 40 441.098 11.343 71.105 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
572 ATOM 572 CA LYS 40 442.664 11.623 69.704 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
573 ATOM 573 HA LYS 40 442.719 11.558 68.619 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
574 ATOM 574 CB LYS 40 442.663 13.113 70.102 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
575 ATOM 575 HB2 LYS 40 442.450 13.194 71.169 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
576 ATOM 576 HB3 LYS 40 443.650 13.543 69.935 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
577 ATOM 577 CG LYS 40 441.636 13.957 69.320 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
578 ATOM 578 HG2 LYS 40 440.682 13.431 69.273 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
579 ATOM 579 HG3 LYS 40 441.484 14.900 69.845 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
580 ATOM 580 CD LYS 40 442.153 14.259 67.902 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
581 ATOM 581 HD2 LYS 40 443.063 14.825 67.951 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
582 ATOM 582 HD3 LYS 40 442.403 13.315 67.421 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
583 ATOM 583 CE LYS 40 441.237 14.996 66.925 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
584 ATOM 584 HE2 LYS 40 441.667 15.984 66.753 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
585 ATOM 585 HE3 LYS 40 441.215 14.470 65.971 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
586 ATOM 586 NZ LYS 40 439.872 15.175 67.447 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
587 ATOM 587 HZ1 LYS 40 439.353 15.786 66.833 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
588 ATOM 588 HZ2 LYS 40 439.401 14.280 67.480 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
589 ATOM 589 HZ3 LYS 40 439.912 15.576 68.373 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
590 ATOM 590 C LYS 40 443.920 10.931 70.223 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
591 ATOM 591 O LYS 40 445.035 11.376 69.974 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
592 ATOM 592 N LEU 41 443.771 9.787 70.917 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
593 ATOM 593 H LEU 41 442.844 9.415 71.046 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
594 ATOM 594 CA LEU 41 444.876 9.072 71.543 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
595 ATOM 595 HA LEU 41 445.759 9.712 71.596 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
596 ATOM 596 CB LEU 41 444.494 8.669 72.992 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
597 ATOM 597 HB2 LEU 41 444.204 9.567 73.541 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
598 ATOM 598 HB3 LEU 41 443.603 8.042 72.929 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
599 ATOM 599 CG LEU 41 445.575 7.917 73.805 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
600 ATOM 600 HG LEU 41 446.150 7.267 73.145 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
601 ATOM 601 CD1 LEU 41 446.545 8.886 74.490 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
602 ATOM 602 HD11 LEU 41 446.010 9.524 75.194 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
603 ATOM 603 HD12 LEU 41 447.314 8.328 75.025 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
604 ATOM 604 HD13 LEU 41 447.031 9.515 73.742 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
605 ATOM 605 CD2 LEU 41 444.912 7.018 74.857 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
606 ATOM 606 HD21 LEU 41 444.215 6.336 74.380 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
607 ATOM 607 HD22 LEU 41 445.673 6.439 75.380 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
608 ATOM 608 HD23 LEU 41 444.368 7.629 75.579 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
609 ATOM 609 C LEU 41 445.218 7.805 70.775 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
610 ATOM 610 O LEU 41 444.423 6.870 70.686 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
611 ATOM 611 N VAL 42 446.440 7.726 70.219 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
612 ATOM 612 H VAL 42 447.081 8.500 70.328 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
613 ATOM 613 CA VAL 42 446.878 6.604 69.403 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
614 ATOM 614 HA VAL 42 446.040 5.934 69.208 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
615 ATOM 615 CB VAL 42 447.410 7.077 68.054 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
616 ATOM 616 HB VAL 42 448.223 7.778 68.223 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
617 ATOM 617 CG1 VAL 42 447.923 5.912 67.183 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
618 ATOM 618 HG11 VAL 42 447.143 5.159 67.063 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
619 ATOM 619 HG12 VAL 42 448.206 6.285 66.200 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
620 ATOM 620 HG13 VAL 42 448.806 5.458 67.633 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
621 ATOM 621 CG2 VAL 42 446.285 7.802 67.294 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
622 ATOM 622 HG21 VAL 42 445.969 8.695 67.832 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
623 ATOM 623 HG22 VAL 42 446.633 8.099 66.305 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
624 ATOM 624 HG23 VAL 42 445.427 7.138 67.176 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
625 ATOM 625 C VAL 42 447.941 5.822 70.150 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
626 ATOM 626 O VAL 42 448.793 6.378 70.839 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
627 ATOM 627 N LEU 43 447.903 4.484 70.055 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
628 ATOM 628 H LEU 43 447.205 4.058 69.469 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
629 ATOM 629 CA LEU 43 448.872 3.618 70.674 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
630 ATOM 630 HA LEU 43 449.556 4.171 71.318 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
631 ATOM 631 CB LEU 43 448.206 2.487 71.493 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
632 ATOM 632 HB2 LEU 43 447.654 1.852 70.799 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
633 ATOM 633 HB3 LEU 43 448.988 1.875 71.945 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
634 ATOM 634 CG LEU 43 447.225 2.931 72.586 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
635 ATOM 635 HG LEU 43 446.509 3.634 72.163 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
636 ATOM 636 CD1 LEU 43 446.447 1.697 73.052 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
637 ATOM 637 HD11 LEU 43 447.130 0.953 73.461 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
638 ATOM 638 HD12 LEU 43 445.732 1.991 73.818 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
639 ATOM 639 HD13 LEU 43 445.900 1.265 72.213 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
640 ATOM 640 CD2 LEU 43 447.932 3.607 73.766 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
641 ATOM 641 HD21 LEU 43 448.380 4.541 73.431 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
642 ATOM 642 HD22 LEU 43 447.208 3.838 74.548 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
643 ATOM 643 HD23 LEU 43 448.707 2.955 74.169 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
644 ATOM 644 C LEU 43 449.645 2.919 69.588 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
645 ATOM 645 O LEU 43 449.059 2.269 68.721 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
646 ATOM 646 N SER 44 450.982 2.979 69.641 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
647 ATOM 647 H SER 44 451.420 3.562 70.340 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
648 ATOM 648 CA SER 44 451.823 2.026 68.936 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
649 ATOM 649 HA SER 44 451.233 1.499 68.198 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
650 ATOM 650 CB SER 44 452.987 2.726 68.182 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
651 ATOM 651 HB2 SER 44 452.566 3.420 67.454 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
652 ATOM 652 HB3 SER 44 453.586 3.301 68.889 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
653 ATOM 653 OG SER 44 453.840 1.803 67.492 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
654 ATOM 654 HG SER 44 454.433 2.304 66.928 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
655 ATOM 655 C SER 44 452.300 1.009 69.957 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
656 ATOM 656 O SER 44 451.496 0.348 70.621 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
657 ATOM 657 N VAL 45 453.620 0.848 70.147 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
658 ATOM 658 H VAL 45 454.264 1.340 69.545 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
659 ATOM 659 CA VAL 45 454.168 0.136 71.288 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
660 ATOM 660 HA VAL 45 453.546 -0.736 71.491 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
661 ATOM 661 CB VAL 45 455.579 -0.352 70.998 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
662 ATOM 662 HB VAL 45 456.263 0.498 70.960 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
663 ATOM 663 CG1 VAL 45 456.052 -1.333 72.087 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
664 ATOM 664 HG11 VAL 45 455.353 -2.165 72.180 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
665 ATOM 665 HG12 VAL 45 457.036 -1.725 71.827 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
666 ATOM 666 HG13 VAL 45 456.140 -0.825 73.047 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
667 ATOM 667 CG2 VAL 45 455.598 -1.056 69.627 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
668 ATOM 668 HG21 VAL 45 455.435 -0.347 68.815 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
669 ATOM 669 HG22 VAL 45 456.576 -1.512 69.467 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
670 ATOM 670 HG23 VAL 45 454.841 -1.836 69.592 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
671 ATOM 671 C VAL 45 454.146 1.034 72.517 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
672 ATOM 672 O VAL 45 454.044 0.578 73.652 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
673 ATOM 673 N ASN 46 454.151 2.361 72.295 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
674 ATOM 674 H ASN 46 454.208 2.698 71.346 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
675 ATOM 675 CA ASN 46 453.990 3.354 73.333 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
676 ATOM 676 HA ASN 46 453.864 2.884 74.308 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
677 ATOM 677 CB ASN 46 455.193 4.329 73.401 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
678 ATOM 678 HB2 ASN 46 455.291 4.850 72.448 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
679 ATOM 679 HB3 ASN 46 455.005 5.078 74.172 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
680 ATOM 680 CG ASN 46 456.504 3.621 73.713 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
681 ATOM 681 OD1 ASN 46 456.923 3.532 74.866 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
682 ATOM 682 ND2 ASN 46 457.221 3.166 72.661 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
683 ATOM 683 HD21 ASN 46 456.921 3.371 71.721 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
684 ATOM 684 HD22 ASN 46 458.093 2.688 72.831 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
685 ATOM 685 C ASN 46 452.765 4.182 72.978 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
686 ATOM 686 O ASN 46 452.445 4.278 71.787 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
687 ATOM 687 N PRO 47 452.035 4.789 73.911 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
688 ATOM 688 CD PRO 47 452.147 4.557 75.354 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
689 ATOM 689 HD2 PRO 47 453.039 5.053 75.740 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
690 ATOM 690 HD3 PRO 47 452.158 3.494 75.595 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
691 ATOM 691 CG PRO 47 450.891 5.214 75.921 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
692 ATOM 692 HG2 PRO 47 451.023 5.508 76.962 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
693 ATOM 693 HG3 PRO 47 450.040 4.540 75.814 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
694 ATOM 694 CB PRO 47 450.714 6.427 75.003 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
695 ATOM 695 HB2 PRO 47 451.373 7.228 75.343 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
696 ATOM 696 HB3 PRO 47 449.679 6.771 74.984 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
697 ATOM 697 CA PRO 47 451.168 5.925 73.621 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
698 ATOM 698 HA PRO 47 450.299 5.555 73.081 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
699 ATOM 699 C PRO 47 451.821 7.025 72.803 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
700 ATOM 700 O PRO 47 452.976 7.368 73.051 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
701 ATOM 701 N TYR 48 451.097 7.610 71.839 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
702 ATOM 702 H TYR 48 450.156 7.294 71.663 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
703 ATOM 703 CA TYR 48 451.530 8.824 71.181 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
704 ATOM 704 HA TYR 48 452.616 8.847 71.104 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
705 ATOM 705 CB TYR 48 450.927 8.956 69.749 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
706 ATOM 706 HB2 TYR 48 449.852 8.775 69.794 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
707 ATOM 707 HB3 TYR 48 451.077 9.982 69.409 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
708 ATOM 708 CG TYR 48 451.547 8.046 68.707 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
709 ATOM 709 CD1 TYR 48 452.755 7.344 68.905 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
710 ATOM 710 HD1 TYR 48 453.269 7.359 69.853 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
711 ATOM 711 CE1 TYR 48 453.331 6.604 67.865 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
712 ATOM 712 HE1 TYR 48 454.251 6.067 68.027 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
713 ATOM 713 CZ TYR 48 452.728 6.572 66.612 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
714 ATOM 714 OH TYR 48 453.339 5.869 65.564 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
715 ATOM 715 HH TYR 48 452.901 6.015 64.718 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
716 ATOM 716 CE2 TYR 48 451.526 7.243 66.394 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
717 ATOM 717 HE2 TYR 48 451.053 7.210 65.425 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
718 ATOM 718 CD2 TYR 48 450.936 7.965 67.439 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
719 ATOM 719 HD2 TYR 48 450.029 8.509 67.246 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
720 ATOM 720 C TYR 48 451.132 10.014 72.041 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
721 ATOM 721 O TYR 48 450.010 10.509 71.978 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
722 ATOM 722 N VAL 49 452.067 10.475 72.895 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
723 ATOM 723 H VAL 49 452.975 10.032 72.902 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
724 ATOM 724 CA VAL 49 451.875 11.562 73.841 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
725 ATOM 725 HA VAL 49 451.063 12.210 73.512 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
726 ATOM 726 CB VAL 49 451.588 11.083 75.267 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
727 ATOM 727 HB VAL 49 451.487 11.949 75.923 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
728 ATOM 728 CG1 VAL 49 450.262 10.301 75.295 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
729 ATOM 729 HG11 VAL 49 450.357 9.367 74.743 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
730 ATOM 730 HG12 VAL 49 449.994 10.073 76.327 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
731 ATOM 731 HG13 VAL 49 449.468 10.890 74.842 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
732 ATOM 732 CG2 VAL 49 452.741 10.194 75.778 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
733 ATOM 733 HG21 VAL 49 453.666 10.766 75.862 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
734 ATOM 734 HG22 VAL 49 452.493 9.824 76.773 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
735 ATOM 735 HG23 VAL 49 452.901 9.339 75.122 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
736 ATOM 736 C VAL 49 453.158 12.361 73.856 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
737 ATOM 737 O VAL 49 454.195 11.874 73.412 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
738 ATOM 738 N CY2 50 453.175 13.615 74.345 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
739 ATOM 739 HN CY2 50 452.336 14.040 74.713 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
740 ATOM 740 CA CY2 50 454.444 14.307 74.495 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
741 ATOM 741 HA CY2 50 454.980 14.226 73.549 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
742 ATOM 742 CB CY2 50 454.255 15.822 74.754 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
743 ATOM 743 HB3 CY2 50 453.795 15.960 75.734 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
744 ATOM 744 HB2 CY2 50 453.576 16.212 73.996 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
745 ATOM 745 SG CY2 50 455.823 16.771 74.667 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
746 ATOM 746 C CY2 50 455.312 13.693 75.596 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
747 ATOM 747 O CY2 50 454.882 13.544 76.734 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
748 ATOM 748 N ASN 51 456.579 13.347 75.293 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
749 ATOM 749 H ASN 51 456.921 13.478 74.354 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
750 ATOM 750 CA ASN 51 457.448 12.719 76.275 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
751 ATOM 751 HA ASN 51 456.857 12.135 76.983 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
752 ATOM 752 CB ASN 51 458.472 11.774 75.586 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
753 ATOM 753 HB2 ASN 51 458.940 12.285 74.744 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
754 ATOM 754 HB3 ASN 51 459.261 11.511 76.292 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
755 ATOM 755 CG ASN 51 457.854 10.471 75.102 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
756 ATOM 756 OD1 ASN 51 456.673 10.326 74.789 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
757 ATOM 757 ND2 ASN 51 458.721 9.442 74.957 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
758 ATOM 758 HD21 ASN 51 458.377 8.573 74.576 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
759 ATOM 759 HD22 ASN 51 459.640 9.499 75.366 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
760 ATOM 760 C ASN 51 458.266 13.736 77.060 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
761 ATOM 761 O ASN 51 459.072 13.371 77.915 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
762 ATOM 762 N ALA 52 458.096 15.046 76.807 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
763 ATOM 763 H ALA 52 457.420 15.339 76.114 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
764 ATOM 764 CA ALA 52 458.775 16.063 77.575 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
765 ATOM 765 HA ALA 52 459.834 15.810 77.564 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
766 ATOM 766 CB ALA 52 458.640 17.428 76.893 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
767 ATOM 767 HB1 ALA 52 459.186 18.180 77.465 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
768 ATOM 768 HB2 ALA 52 459.056 17.376 75.887 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
769 ATOM 769 HB3 ALA 52 457.590 17.716 76.840 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
770 ATOM 770 C ALA 52 458.270 16.157 79.015 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
771 ATOM 771 O ALA 52 457.058 16.278 79.221 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
772 ATOM 772 N PRO 53 459.120 16.094 80.041 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
773 ATOM 773 CD PRO 53 460.582 16.030 79.933 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
774 ATOM 774 HD2 PRO 53 460.962 16.739 79.197 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
775 ATOM 775 HD3 PRO 53 460.882 15.013 79.679 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
776 ATOM 776 CG PRO 53 461.099 16.396 81.322 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
777 ATOM 777 HG2 PRO 53 461.243 17.476 81.381 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
778 ATOM 778 HG3 PRO 53 462.025 15.873 81.561 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
779 ATOM 779 CB PRO 53 459.953 15.985 82.253 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
780 ATOM 780 HB2 PRO 53 459.941 16.588 83.162 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
781 ATOM 781 HB3 PRO 53 460.066 14.930 82.510 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
782 ATOM 782 CA PRO 53 458.672 16.162 81.424 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
783 ATOM 783 HA PRO 53 458.025 15.305 81.618 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
784 ATOM 784 C PRO 53 457.897 17.431 81.751 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
785 ATOM 785 O PRO 53 458.400 18.534 81.552 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
786 ATOM 786 N GLY 54 456.658 17.284 82.264 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
787 ATOM 787 H GLY 54 456.286 16.355 82.399 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
788 ATOM 788 CA GLY 54 455.786 18.414 82.569 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
789 ATOM 789 HA2 GLY 54 455.202 18.151 83.451 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
790 ATOM 790 HA3 GLY 54 456.391 19.285 82.825 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
791 ATOM 791 C GLY 54 454.820 18.808 81.486 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
792 ATOM 792 O GLY 54 454.078 19.769 81.651 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
793 ATOM 793 N CY2 55 454.788 18.085 80.356 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
794 ATOM 794 HN CY2 55 455.418 17.303 80.246 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
795 ATOM 795 CA CY2 55 453.818 18.314 79.300 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
796 ATOM 796 HA CY2 55 453.382 19.309 79.395 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
797 ATOM 797 CB CY2 55 454.517 18.226 77.923 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
798 ATOM 798 HB3 CY2 55 454.698 17.177 77.678 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
799 ATOM 799 HB2 CY2 55 455.484 18.723 78.000 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
800 ATOM 800 SG CY2 55 453.561 19.021 76.586 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
801 ATOM 801 C CY2 55 452.713 17.274 79.340 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
802 ATOM 802 O CY2 55 452.949 16.119 79.683 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
803 ATOM 803 N ASP 56 451.474 17.656 78.984 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
804 ATOM 804 H ASP 56 451.317 18.615 78.705 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
805 ATOM 805 CA ASP 56 450.317 16.781 79.012 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
806 ATOM 806 HA ASP 56 450.619 15.790 79.349 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
807 ATOM 807 CB ASP 56 449.311 17.326 80.057 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
808 ATOM 808 HB2 ASP 56 448.440 16.672 80.106 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
809 ATOM 809 HB3 ASP 56 449.789 17.312 81.038 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
810 ATOM 810 CG ASP 56 448.856 18.750 79.763 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
811 ATOM 811 OD1 ASP 56 449.383 19.380 78.806 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
812 ATOM 812 OD2 ASP 56 447.973 19.227 80.515 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
813 ATOM 813 C ASP 56 449.631 16.576 77.652 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
814 ATOM 814 O ASP 56 448.541 16.006 77.571 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
815 ATOM 815 N VAL 57 450.253 16.999 76.531 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
816 ATOM 816 H VAL 57 451.147 17.462 76.620 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
817 ATOM 817 CA VAL 57 449.715 16.817 75.181 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
818 ATOM 818 HA VAL 57 448.720 17.266 75.184 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
819 ATOM 819 CB VAL 57 450.513 17.554 74.107 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
820 ATOM 820 HB VAL 57 451.535 17.177 74.088 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
821 ATOM 821 CG1 VAL 57 449.881 17.387 72.707 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
822 ATOM 822 HG11 VAL 57 448.832 17.685 72.725 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
823 ATOM 823 HG12 VAL 57 450.412 18.011 71.988 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
824 ATOM 824 HG13 VAL 57 449.953 16.355 72.365 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
825 ATOM 825 CG2 VAL 57 450.546 19.055 74.440 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
826 ATOM 826 HG21 VAL 57 450.892 19.233 75.458 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
827 ATOM 827 HG22 VAL 57 451.226 19.566 73.759 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
828 ATOM 828 HG23 VAL 57 449.549 19.484 74.329 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
829 ATOM 829 C VAL 57 449.558 15.361 74.755 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
830 ATOM 830 O VAL 57 450.526 14.649 74.491 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
831 ATOM 831 N THR 58 448.299 14.905 74.651 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
832 ATOM 832 H THR 58 447.546 15.538 74.878 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
833 ATOM 833 CA THR 58 447.926 13.538 74.314 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
834 ATOM 834 HA THR 58 448.809 12.902 74.310 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
835 ATOM 835 CB THR 58 446.918 12.989 75.317 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
836 ATOM 836 HB THR 58 446.480 12.055 74.964 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
837 ATOM 837 CG2 THR 58 447.614 12.733 76.660 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
838 ATOM 838 HG21 THR 58 448.253 11.857 76.579 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
839 ATOM 839 HG22 THR 58 448.224 13.580 76.964 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
840 ATOM 840 HG23 THR 58 446.868 12.538 77.431 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
841 ATOM 841 OG1 THR 58 445.888 13.936 75.570 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
842 ATOM 842 HG1 THR 58 446.264 14.647 76.096 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
843 ATOM 843 C THR 58 447.277 13.428 72.954 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
844 ATOM 844 O THR 58 446.932 12.331 72.519 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
845 ATOM 845 N ASP 59 447.101 14.555 72.241 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
846 ATOM 846 H ASP 59 447.420 15.434 72.619 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
847 ATOM 847 CA ASP 59 446.466 14.572 70.941 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
848 ATOM 848 HA ASP 59 445.668 13.830 70.937 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
849 ATOM 849 CB ASP 59 445.810 15.956 70.703 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
850 ATOM 850 HB2 ASP 59 445.238 16.227 71.592 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
851 ATOM 851 HB3 ASP 59 446.589 16.704 70.562 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
852 ATOM 852 CG ASP 59 444.878 15.961 69.507 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
853 ATOM 853 OD1 ASP 59 445.243 15.373 68.459 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
854 ATOM 854 OD2 ASP 59 443.743 16.483 69.633 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
855 ATOM 855 C ASP 59 447.453 14.244 69.828 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
856 ATOM 856 O ASP 59 448.436 14.949 69.600 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
857 ATOM 857 N VAL 60 447.170 13.177 69.059 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
858 ATOM 858 H VAL 60 446.351 12.627 69.276 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
859 ATOM 859 CA VAL 60 447.988 12.748 67.945 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
860 ATOM 860 HA VAL 60 448.977 12.563 68.361 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
861 ATOM 861 CB VAL 60 447.497 11.418 67.385 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
862 ATOM 862 HB VAL 60 447.313 10.744 68.223 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
863 ATOM 863 CG1 VAL 60 446.183 11.581 66.599 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
864 ATOM 864 HG11 VAL 60 446.348 12.145 65.683 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
865 ATOM 865 HG12 VAL 60 445.802 10.597 66.332 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
866 ATOM 866 HG13 VAL 60 445.435 12.088 67.209 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
867 ATOM 867 CG2 VAL 60 448.584 10.774 66.506 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
868 ATOM 868 HG21 VAL 60 449.524 10.727 67.055 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
869 ATOM 869 HG22 VAL 60 448.281 9.767 66.227 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
870 ATOM 870 HG23 VAL 60 448.735 11.349 65.593 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
871 ATOM 871 C VAL 60 448.172 13.792 66.848 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
872 ATOM 872 O VAL 60 449.223 13.850 66.206 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
873 ATOM 873 N THR 61 447.203 14.706 66.615 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
874 ATOM 874 H THR 61 446.359 14.696 67.169 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
875 ATOM 875 CA THR 61 447.323 15.671 65.524 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
876 ATOM 876 HA THR 61 447.848 15.195 64.696 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
877 ATOM 877 CB THR 61 445.996 16.183 64.969 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
878 ATOM 878 HB THR 61 446.182 16.896 64.165 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
879 ATOM 879 CG2 THR 61 445.190 15.008 64.397 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
880 ATOM 880 HG21 THR 61 444.979 15.205 63.347 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
881 ATOM 881 HG22 THR 61 445.737 14.070 64.457 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
882 ATOM 882 HG23 THR 61 444.243 14.888 64.926 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
883 ATOM 883 OG1 THR 61 445.215 16.809 65.972 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
884 ATOM 884 HG1 THR 61 445.131 16.214 66.726 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
885 ATOM 885 C THR 61 448.138 16.885 65.918 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
886 ATOM 886 O THR 61 448.385 17.766 65.097 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
887 ATOM 887 N GLN 62 448.632 16.937 67.172 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
888 ATOM 888 H GLN 62 448.406 16.197 67.823 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
889 ATOM 889 CA GLN 62 449.493 18.003 67.643 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
890 ATOM 890 HA GLN 62 449.536 18.811 66.913 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
891 ATOM 891 CB GLN 62 448.974 18.582 68.980 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
892 ATOM 892 HB2 GLN 62 449.061 17.819 69.756 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
893 ATOM 893 HB3 GLN 62 449.609 19.424 69.255 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
894 ATOM 894 CG GLN 62 447.507 19.063 68.940 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
895 ATOM 895 HG2 GLN 62 447.396 19.794 68.139 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
896 ATOM 896 HG3 GLN 62 446.842 18.223 68.738 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
897 ATOM 897 CD GLN 62 447.106 19.718 70.261 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
898 ATOM 898 OE1 GLN 62 446.143 19.359 70.932 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
899 ATOM 899 NE2 GLN 62 447.877 20.747 70.683 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
900 ATOM 900 HE21 GLN 62 448.661 21.049 70.129 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
901 ATOM 901 HE22 GLN 62 447.669 21.177 71.572 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
902 ATOM 902 C GLN 62 450.910 17.522 67.906 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
903 ATOM 903 O GLN 62 451.711 18.243 68.508 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
904 ATOM 904 N LEU 63 451.251 16.291 67.482 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
905 ATOM 905 H LEU 63 450.572 15.733 66.982 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
906 ATOM 906 CA LEU 63 452.497 15.648 67.859 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
907 ATOM 907 HA LEU 63 453.040 16.305 68.535 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
908 ATOM 908 CB LEU 63 452.251 14.324 68.621 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
909 ATOM 909 HB2 LEU 63 451.584 13.722 68.004 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
910 ATOM 910 HB3 LEU 63 453.193 13.783 68.727 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
911 ATOM 911 CG LEU 63 451.622 14.460 70.021 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
912 ATOM 912 HG LEU 63 450.749 15.092 69.940 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
913 ATOM 913 CD1 LEU 63 451.201 13.086 70.546 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
914 ATOM 914 HD11 LEU 63 450.553 13.216 71.414 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
915 ATOM 915 HD12 LEU 63 450.652 12.536 69.783 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
916 ATOM 916 HD13 LEU 63 452.086 12.515 70.831 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
917 ATOM 917 CD2 LEU 63 452.552 15.130 71.038 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
918 ATOM 918 HD21 LEU 63 452.728 16.164 70.752 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
919 ATOM 919 HD22 LEU 63 452.086 15.124 72.023 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
920 ATOM 920 HD23 LEU 63 453.501 14.596 71.093 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
921 ATOM 921 C LEU 63 453.446 15.342 66.709 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
922 ATOM 922 O LEU 63 453.078 15.092 65.562 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
923 ATOM 923 N TYR 64 454.748 15.366 67.036 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
924 ATOM 924 H TYR 64 454.986 15.516 68.003 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
925 ATOM 925 CA TYR 64 455.854 15.235 66.120 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
926 ATOM 926 HA TYR 64 455.488 15.043 65.115 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
927 ATOM 927 CB TYR 64 456.720 16.527 66.108 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
928 ATOM 928 HB2 TYR 64 457.123 16.712 67.106 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
929 ATOM 929 HB3 TYR 64 457.555 16.388 65.421 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
930 ATOM 930 CG TYR 64 455.902 17.713 65.671 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
931 ATOM 931 CD1 TYR 64 455.095 18.400 66.595 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
932 ATOM 932 HD1 TYR 64 455.066 18.086 67.627 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
933 ATOM 933 CE1 TYR 64 454.293 19.472 66.189 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
934 ATOM 934 HE1 TYR 64 453.655 19.967 66.906 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
935 ATOM 935 CZ TYR 64 454.304 19.882 64.854 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
936 ATOM 936 OH TYR 64 453.469 20.933 64.429 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
937 ATOM 937 HH TYR 64 452.725 21.052 65.011 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
938 ATOM 938 CE2 TYR 64 455.136 19.238 63.930 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
939 ATOM 939 HE2 TYR 64 455.144 19.553 62.897 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
940 ATOM 940 CD2 TYR 64 455.934 18.159 64.340 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
941 ATOM 941 HD2 TYR 64 456.565 17.660 63.620 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
942 ATOM 942 C TYR 64 456.724 14.077 66.548 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
943 ATOM 943 O TYR 64 456.927 13.841 67.740 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
944 ATOM 944 N LEU 65 457.280 13.319 65.583 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
945 ATOM 945 H LEU 65 457.082 13.518 64.614 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
946 ATOM 946 CA LEU 65 458.293 12.331 65.876 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
947 ATOM 947 HA LEU 65 458.004 11.845 66.807 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
948 ATOM 948 CB LEU 65 458.374 11.256 64.767 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
949 ATOM 949 HB2 LEU 65 457.355 10.954 64.527 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
950 ATOM 950 HB3 LEU 65 458.800 11.700 63.866 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
951 ATOM 951 CG LEU 65 459.175 9.986 65.134 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
952 ATOM 952 HG LEU 65 460.233 10.238 65.215 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
953 ATOM 953 CD1 LEU 65 458.723 9.382 66.468 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
954 ATOM 954 HD11 LEU 65 457.645 9.246 66.445 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
955 ATOM 955 HD12 LEU 65 459.205 8.417 66.626 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
956 ATOM 956 HD13 LEU 65 459.000 10.028 67.296 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
957 ATOM 957 CD2 LEU 65 459.003 8.939 64.031 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
958 ATOM 958 HD21 LEU 65 459.528 9.276 63.143 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
959 ATOM 959 HD22 LEU 65 459.444 7.990 64.338 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
960 ATOM 960 HD23 LEU 65 457.947 8.796 63.810 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
961 ATOM 961 C LEU 65 459.644 13.001 66.065 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
962 ATOM 962 O LEU 65 460.129 13.724 65.197 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
963 ATOM 963 N GLY 66 460.259 12.812 67.248 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
964 ATOM 964 H GLY 66 459.801 12.238 67.935 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
965 ATOM 965 CA GLY 66 461.576 13.327 67.569 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
966 ATOM 966 HA2 GLY 66 461.756 14.263 67.041 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
967 ATOM 967 HA3 GLY 66 461.618 13.524 68.639 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
968 ATOM 968 C GLY 66 462.648 12.346 67.203 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
969 ATOM 969 O GLY 66 462.621 11.739 66.142 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
970 ATOM 970 N GLY 67 463.643 12.149 68.096 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
971 ATOM 971 H GLY 67 463.657 12.667 68.962 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
972 ATOM 972 CA GLY 67 464.715 11.183 67.838 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
973 ATOM 973 HA2 GLY 67 465.190 11.419 66.884 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
974 ATOM 974 HA3 GLY 67 465.462 11.282 68.625 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
975 ATOM 975 C GLY 67 464.236 9.750 67.813 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
976 ATOM 976 O GLY 67 464.482 9.019 66.861 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
977 ATOM 977 N MET 68 463.493 9.339 68.854 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
978 ATOM 978 H MET 68 463.333 9.978 69.620 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
979 ATOM 979 CA MET 68 462.775 8.074 68.888 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
980 ATOM 980 HA MET 68 462.211 7.999 67.957 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
981 ATOM 981 CB MET 68 463.673 6.809 68.969 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
982 ATOM 982 HB2 MET 68 463.028 5.930 68.981 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
983 ATOM 983 HB3 MET 68 464.269 6.749 68.058 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
984 ATOM 984 CG MET 68 464.637 6.721 70.165 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
985 ATOM 985 HG2 MET 68 465.226 7.637 70.215 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
986 ATOM 986 HG3 MET 68 464.062 6.625 71.086 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
987 ATOM 987 SD MET 68 465.779 5.311 70.029 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
988 ATOM 988 CE MET 68 466.588 5.601 71.626 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
989 ATOM 989 HE1 MET 68 465.851 5.541 72.427 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
990 ATOM 990 HE2 MET 68 467.355 4.843 71.785 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
991 ATOM 991 HE3 MET 68 467.051 6.588 71.628 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
992 ATOM 992 C MET 68 461.754 8.167 70.005 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
993 ATOM 993 O MET 68 461.563 7.302 70.857 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
994 ATOM 994 N SER 69 461.081 9.319 70.021 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
995 ATOM 995 H SER 69 461.252 9.988 69.284 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
996 ATOM 996 CA SER 69 460.210 9.749 71.089 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
997 ATOM 997 HA SER 69 459.576 8.922 71.412 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
998 ATOM 998 CB SER 69 460.995 10.292 72.312 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
999 ATOM 999 HB2 SER 69 460.348 10.931 72.914 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1000 ATOM 1000 HB3 SER 69 461.309 9.448 72.926 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1001 ATOM 1001 OG SER 69 462.168 11.022 71.930 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1002 ATOM 1002 HG SER 69 462.409 11.609 72.652 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1003 ATOM 1003 C SER 69 459.338 10.822 70.512 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1004 ATOM 1004 O SER 69 459.618 11.311 69.421 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1005 ATOM 1005 N TYR 70 458.235 11.197 71.178 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1006 ATOM 1006 H TYR 70 458.027 10.802 72.084 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1007 ATOM 1007 CA TYR 70 457.228 12.041 70.560 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1008 ATOM 1008 HA TYR 70 457.528 12.292 69.546 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1009 ATOM 1009 CB TYR 70 455.832 11.379 70.458 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1010 ATOM 1010 HB2 TYR 70 455.313 11.483 71.399 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1011 ATOM 1011 HB3 TYR 70 455.243 11.885 69.691 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1012 ATOM 1012 CG TYR 70 455.946 9.921 70.143 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1013 ATOM 1013 CD1 TYR 70 456.068 9.469 68.822 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1014 ATOM 1014 HD1 TYR 70 456.049 10.180 68.010 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1015 ATOM 1015 CE1 TYR 70 456.251 8.104 68.557 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1016 ATOM 1016 HE1 TYR 70 456.333 7.756 67.538 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1017 ATOM 1017 CZ TYR 70 456.333 7.192 69.613 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1018 ATOM 1018 OH TYR 70 456.558 5.830 69.349 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1019 ATOM 1019 HH TYR 70 456.729 5.661 68.421 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1020 ATOM 1020 CE2 TYR 70 456.184 7.631 70.933 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1021 ATOM 1021 HE2 TYR 70 456.238 6.928 71.750 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1022 ATOM 1022 CD2 TYR 70 455.978 8.990 71.195 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1023 ATOM 1023 HD2 TYR 70 455.874 9.326 72.218 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1024 ATOM 1024 C TYR 70 457.071 13.318 71.336 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1025 ATOM 1025 O TYR 70 457.221 13.355 72.558 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1026 ATOM 1026 N TYR 71 456.788 14.422 70.634 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1027 ATOM 1027 H TYR 71 456.677 14.368 69.631 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1028 ATOM 1028 CA TYR 71 456.799 15.726 71.252 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1029 ATOM 1029 HA TYR 71 456.599 15.642 72.318 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1030 ATOM 1030 CB TYR 71 458.143 16.463 71.050 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1031 ATOM 1031 HB2 TYR 71 458.338 16.558 69.981 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1032 ATOM 1032 HB3 TYR 71 458.074 17.462 71.482 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1033 ATOM 1033 CG TYR 71 459.272 15.727 71.709 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1034 ATOM 1034 CD1 TYR 71 459.521 15.876 73.084 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1035 ATOM 1035 HD1 TYR 71 458.901 16.535 73.674 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1036 ATOM 1036 CE1 TYR 71 460.566 15.169 73.698 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1037 ATOM 1037 HE1 TYR 71 460.751 15.295 74.755 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1038 ATOM 1038 CZ TYR 71 461.364 14.307 72.939 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1039 ATOM 1039 OH TYR 71 462.430 13.614 73.544 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1040 ATOM 1040 HH TYR 71 462.551 13.858 74.464 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1041 ATOM 1041 CE2 TYR 71 461.108 14.135 71.574 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1042 ATOM 1042 HE2 TYR 71 461.718 13.465 70.989 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1043 ATOM 1043 CD2 TYR 71 460.074 14.851 70.961 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1044 ATOM 1044 HD2 TYR 71 459.880 14.711 69.907 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1045 ATOM 1045 C TYR 71 455.734 16.592 70.642 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1046 ATOM 1046 O TYR 71 455.346 16.414 69.491 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1047 ATOM 1047 N CY2 72 455.226 17.572 71.399 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1048 ATOM 1048 HN CY2 72 455.542 17.667 72.353 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1049 ATOM 1049 CA CY2 72 454.364 18.612 70.873 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1050 ATOM 1050 HA CY2 72 453.706 18.181 70.120 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1051 ATOM 1051 CB CY2 72 453.463 19.215 71.977 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1052 ATOM 1052 HB3 CY2 72 452.883 18.404 72.419 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1053 ATOM 1053 HB2 CY2 72 452.760 19.921 71.534 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1054 ATOM 1054 SG CY2 72 454.395 20.054 73.299 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1055 ATOM 1055 C CY2 72 455.168 19.713 70.216 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1056 ATOM 1056 O CY2 72 456.393 19.707 70.233 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1057 ATOM 1057 N LYS 73 454.493 20.724 69.637 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1058 ATOM 1058 H LYS 73 453.484 20.709 69.649 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1059 ATOM 1059 CA LYS 73 455.163 21.834 68.985 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1060 ATOM 1060 HA LYS 73 455.739 21.410 68.165 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1061 ATOM 1061 CB LYS 73 454.111 22.796 68.386 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1062 ATOM 1062 HB2 LYS 73 453.177 22.253 68.232 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1063 ATOM 1063 HB3 LYS 73 453.914 23.601 69.096 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1064 ATOM 1064 CG LYS 73 454.535 23.386 67.031 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1065 ATOM 1065 HG2 LYS 73 455.556 23.760 67.115 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1066 ATOM 1066 HG3 LYS 73 454.522 22.601 66.277 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1067 ATOM 1067 CD LYS 73 453.637 24.553 66.579 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1068 ATOM 1068 HD2 LYS 73 453.737 25.352 67.316 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1069 ATOM 1069 HD3 LYS 73 454.004 24.931 65.624 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1070 ATOM 1070 CE LYS 73 452.151 24.194 66.434 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1071 ATOM 1071 HE2 LYS 73 452.007 23.600 65.530 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1072 ATOM 1072 HE3 LYS 73 451.831 23.611 67.299 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1073 ATOM 1073 NZ LYS 73 451.341 25.432 66.370 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1074 ATOM 1074 HZ1 LYS 73 451.466 25.968 67.217 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1075 ATOM 1075 HZ2 LYS 73 451.633 25.989 65.579 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1076 ATOM 1076 HZ3 LYS 73 450.363 25.197 66.266 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1077 ATOM 1077 C LYS 73 456.142 22.581 69.893 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1078 ATOM 1078 O LYS 73 457.235 22.950 69.467 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1079 ATOM 1079 N SER 74 455.793 22.760 71.182 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1080 ATOM 1080 H SER 74 454.906 22.392 71.495 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1081 ATOM 1081 CA SER 74 456.613 23.421 72.191 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1082 ATOM 1082 HA SER 74 456.811 24.437 71.847 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1083 ATOM 1083 CB SER 74 455.888 23.517 73.558 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1084 ATOM 1084 HB2 SER 74 455.791 22.522 73.991 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1085 ATOM 1085 HB3 SER 74 456.462 24.147 74.239 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1086 ATOM 1086 OG SER 74 454.585 24.071 73.376 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1087 ATOM 1087 HG SER 74 454.082 23.932 74.182 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1088 ATOM 1088 C SER 74 457.942 22.758 72.468 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1089 ATOM 1089 O SER 74 458.949 23.433 72.665 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1090 ATOM 1090 N HE1 75 457.981 21.414 72.525 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1091 ATOM 1091 H HE1 75 457.139 20.882 72.350 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1092 ATOM 1092 CA HE1 75 459.166 20.699 72.962 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1093 ATOM 1093 HA HE1 75 459.933 21.395 73.303 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1094 ATOM 1094 CB HE1 75 458.836 19.747 74.135 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1095 ATOM 1095 HB2 HE1 75 458.186 18.949 73.770 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1096 ATOM 1096 HB3 HE1 75 459.757 19.289 74.497 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1097 ATOM 1097 CG HE1 75 458.175 20.398 75.311 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1098 ATOM 1098 ND1 HE1 75 456.810 20.280 75.506 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1099 ATOM 1099 CE1 HE1 75 456.573 20.890 76.651 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1100 ATOM 1100 HE1 HE1 75 455.595 20.982 77.103 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1101 ATOM 1101 NE2 HE1 75 457.705 21.387 77.200 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1102 ATOM 1102 HE2 HE1 75 457.778 21.871 78.084 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1103 ATOM 1103 CD2 HE1 75 458.739 21.074 76.345 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1104 ATOM 1104 HD2 HE1 75 459.788 21.291 76.482 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1105 ATOM 1105 C HE1 75 459.779 19.840 71.882 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1106 ATOM 1106 O HE1 75 460.637 19.008 72.166 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1107 ATOM 1107 N LYS 76 459.346 19.975 70.616 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1108 ATOM 1108 H LYS 76 458.623 20.647 70.401 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1109 ATOM 1109 CA LYS 76 459.909 19.192 69.533 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1110 ATOM 1110 HA LYS 76 459.866 18.162 69.875 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1111 ATOM 1111 CB LYS 76 459.043 19.238 68.248 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1112 ATOM 1112 HB2 LYS 76 459.450 18.509 67.549 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1113 ATOM 1113 HB3 LYS 76 458.036 18.903 68.494 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1114 ATOM 1114 CG LYS 76 458.954 20.595 67.536 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1115 ATOM 1115 HG2 LYS 76 458.547 21.345 68.204 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1116 ATOM 1116 HG3 LYS 76 459.962 20.900 67.256 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1117 ATOM 1117 CD LYS 76 458.081 20.490 66.274 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1118 ATOM 1118 HD2 LYS 76 458.067 19.458 65.924 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1119 ATOM 1119 HD3 LYS 76 457.058 20.758 66.532 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1120 ATOM 1120 CE LYS 76 458.538 21.360 65.102 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1121 ATOM 1121 HE2 LYS 76 457.782 21.320 64.316 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1122 ATOM 1122 HE3 LYS 76 458.650 22.392 65.438 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1123 ATOM 1123 NZ LYS 76 459.824 20.862 64.562 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1124 ATOM 1124 HZ1 LYS 76 459.724 19.896 64.278 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1125 ATOM 1125 HZ2 LYS 76 460.108 21.416 63.767 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1126 ATOM 1126 HZ3 LYS 76 460.538 20.912 65.276 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1127 ATOM 1127 C LYS 76 461.380 19.488 69.245 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1128 ATOM 1128 O LYS 76 461.791 20.650 69.278 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1129 ATOM 1129 N PRO 77 462.237 18.503 68.960 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1130 ATOM 1130 CD PRO 77 461.895 17.089 68.768 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1131 ATOM 1131 HD2 PRO 77 461.036 16.960 68.110 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1132 ATOM 1132 HD3 PRO 77 461.705 16.635 69.740 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1133 ATOM 1133 CG PRO 77 463.144 16.464 68.143 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1134 ATOM 1134 HG2 PRO 77 463.087 16.512 67.062 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1135 ATOM 1135 HG3 PRO 77 463.298 15.440 68.481 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1136 ATOM 1136 CB PRO 77 464.262 17.383 68.623 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1137 ATOM 1137 HB2 PRO 77 465.135 17.326 67.971 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1138 ATOM 1138 HB3 PRO 77 464.539 17.114 69.644 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1139 ATOM 1139 CA PRO 77 463.623 18.777 68.622 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1140 ATOM 1140 HA PRO 77 464.079 19.393 69.396 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1141 ATOM 1141 C PRO 77 463.731 19.444 67.261 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1142 ATOM 1142 O PRO 77 462.746 19.399 66.508 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1143 ATOM 1143 N PRO 78 464.862 20.060 66.900 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1144 ATOM 1144 CD PRO 78 466.049 20.231 67.756 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1145 ATOM 1145 HD2 PRO 78 466.688 19.351 67.675 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1146 ATOM 1146 HD3 PRO 78 465.790 20.424 68.796 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1147 ATOM 1147 CG PRO 78 466.760 21.451 67.172 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1148 ATOM 1148 HG2 PRO 78 467.836 21.415 67.348 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1149 ATOM 1149 HG3 PRO 78 466.330 22.362 67.591 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1150 ATOM 1150 CB PRO 78 466.422 21.359 65.682 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1151 ATOM 1151 HB2 PRO 78 467.100 20.648 65.206 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1152 ATOM 1152 HB3 PRO 78 466.491 22.332 65.193 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1153 ATOM 1153 CA PRO 78 464.985 20.819 65.660 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1154 ATOM 1154 HA PRO 78 464.293 21.661 65.706 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1155 ATOM 1155 C PRO 78 464.703 20.012 64.416 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1156 ATOM 1156 O PRO 78 464.066 20.535 63.504 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1157 ATOM 1157 N ILE 79 465.131 18.737 64.369 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1158 ATOM 1158 H ILE 79 465.643 18.349 65.148 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1159 ATOM 1159 CA ILE 79 464.778 17.854 63.278 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1160 ATOM 1160 HA ILE 79 464.361 18.468 62.486 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1161 ATOM 1161 CB ILE 79 466.006 17.153 62.682 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1162 ATOM 1162 HB ILE 79 466.823 17.878 62.681 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1163 ATOM 1163 CG2 ILE 79 466.486 15.955 63.521 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1164 ATOM 1164 HG21 ILE 79 465.789 15.121 63.436 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1165 ATOM 1165 HG22 ILE 79 467.461 15.625 63.161 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1166 ATOM 1166 HG23 ILE 79 466.586 16.243 64.568 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1167 ATOM 1167 CG1 ILE 79 465.806 16.720 61.214 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1168 ATOM 1168 HG12 ILE 79 466.697 16.184 60.882 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1169 ATOM 1169 HG13 ILE 79 464.952 16.045 61.139 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1170 ATOM 1170 CD1 ILE 79 465.597 17.909 60.272 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1171 ATOM 1171 HD11 ILE 79 466.373 18.659 60.432 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1172 ATOM 1172 HD12 ILE 79 465.658 17.559 59.241 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1173 ATOM 1173 HD13 ILE 79 464.615 18.357 60.416 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1174 ATOM 1174 C ILE 79 463.653 16.943 63.749 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1175 ATOM 1175 O ILE 79 463.784 16.165 64.692 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1176 ATOM 1176 N SER 80 462.461 17.092 63.145 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1177 ATOM 1177 H SER 80 462.362 17.753 62.388 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1178 ATOM 1178 CA SER 80 461.267 16.402 63.602 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1179 ATOM 1179 HA SER 80 461.474 15.331 63.612 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1180 ATOM 1180 CB SER 80 460.771 16.820 65.024 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1181 ATOM 1181 HB2 SER 80 459.805 16.353 65.208 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1182 ATOM 1182 HB3 SER 80 461.458 16.435 65.769 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1183 ATOM 1183 OG SER 80 460.629 18.238 65.201 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1184 ATOM 1184 HG SER 80 461.492 18.591 65.435 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1185 ATOM 1185 C SER 80 460.136 16.660 62.643 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1186 ATOM 1186 O SER 80 460.003 17.755 62.093 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1187 ATOM 1187 N PHE 81 459.288 15.642 62.415 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1188 ATOM 1188 H PHE 81 459.418 14.775 62.919 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1189 ATOM 1189 CA PHE 81 458.231 15.673 61.423 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1190 ATOM 1190 HA PHE 81 458.123 16.693 61.055 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1191 ATOM 1191 CB PHE 81 458.561 14.778 60.188 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1192 ATOM 1192 HB2 PHE 81 457.797 14.923 59.426 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1193 ATOM 1193 HB3 PHE 81 459.503 15.121 59.757 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1194 ATOM 1194 CG PHE 81 458.677 13.304 60.483 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1195 ATOM 1195 CD1 PHE 81 459.877 12.760 60.970 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1196 ATOM 1196 HD1 PHE 81 460.717 13.406 61.181 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1197 ATOM 1197 CE1 PHE 81 460.008 11.379 61.160 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1198 ATOM 1198 HE1 PHE 81 460.939 10.968 61.523 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1199 ATOM 1199 CZ PHE 81 458.931 10.531 60.872 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1200 ATOM 1200 HZ PHE 81 459.033 9.463 60.994 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1201 ATOM 1201 CE2 PHE 81 457.727 11.061 60.397 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1202 ATOM 1202 HE2 PHE 81 456.895 10.408 60.181 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1203 ATOM 1203 CD2 PHE 81 457.604 12.441 60.200 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1204 ATOM 1204 HD2 PHE 81 456.676 12.841 59.817 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1205 ATOM 1205 C PHE 81 456.916 15.283 62.091 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1206 ATOM 1206 O PHE 81 456.956 14.565 63.092 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1207 ATOM 1207 N PRO 82 455.745 15.741 61.656 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1208 ATOM 1208 CD PRO 82 455.549 16.603 60.487 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1209 ATOM 1209 HD2 PRO 82 456.066 16.225 59.607 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1210 ATOM 1210 HD3 PRO 82 455.880 17.615 60.722 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1211 ATOM 1211 CG PRO 82 454.041 16.589 60.252 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1212 ATOM 1212 HG2 PRO 82 453.781 15.722 59.647 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1213 ATOM 1213 HG3 PRO 82 453.691 17.511 59.787 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1214 ATOM 1214 CB PRO 82 453.488 16.411 61.665 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1215 ATOM 1215 HB2 PRO 82 452.476 16.003 61.655 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1216 ATOM 1216 HB3 PRO 82 453.494 17.373 62.179 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1217 ATOM 1217 CA PRO 82 454.488 15.467 62.345 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1218 ATOM 1218 HA PRO 82 454.564 15.740 63.396 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1219 ATOM 1219 C PRO 82 454.041 14.028 62.211 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1220 ATOM 1220 O PRO 82 454.287 13.386 61.191 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1221 ATOM 1221 N LEU 83 453.364 13.494 63.243 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1222 ATOM 1222 H LEU 83 453.192 14.047 64.069 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1223 ATOM 1223 CA LEU 83 452.789 12.167 63.178 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1224 ATOM 1224 HA LEU 83 453.543 11.490 62.779 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1225 ATOM 1225 CB LEU 83 452.365 11.665 64.575 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1226 ATOM 1226 HB2 LEU 83 451.660 12.382 65.001 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1227 ATOM 1227 HB3 LEU 83 451.847 10.710 64.467 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1228 ATOM 1228 CG LEU 83 453.541 11.473 65.553 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1229 ATOM 1229 HG LEU 83 454.076 12.417 65.655 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1230 ATOM 1230 CD1 LEU 83 453.017 11.081 66.937 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1231 ATOM 1231 HD11 LEU 83 453.817 11.159 67.673 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1232 ATOM 1232 HD12 LEU 83 452.200 11.736 67.232 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1233 ATOM 1233 HD13 LEU 83 452.648 10.057 66.917 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1234 ATOM 1234 CD2 LEU 83 454.527 10.399 65.072 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1235 ATOM 1235 HD21 LEU 83 454.997 10.701 64.138 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1236 ATOM 1236 HD22 LEU 83 455.311 10.264 65.815 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1237 ATOM 1237 HD23 LEU 83 454.009 9.450 64.930 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1238 ATOM 1238 C LEU 83 451.599 12.085 62.244 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1239 ATOM 1239 O LEU 83 451.346 11.033 61.669 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1240 ATOM 1240 N CYS 84 450.861 13.192 62.044 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1241 ATOM 1241 H CYS 84 451.098 14.040 62.537 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1242 ATOM 1242 CA CYS 84 449.782 13.250 61.078 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1243 ATOM 1243 HA CYS 84 449.546 12.251 60.727 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1244 ATOM 1244 CB CYS 84 448.481 13.826 61.684 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1245 ATOM 1245 HB2 CYS 84 448.670 14.817 62.098 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1246 ATOM 1246 HB3 CYS 84 447.729 13.910 60.900 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1247 ATOM 1247 SG CYS 84 447.835 12.739 62.997 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1248 ATOM 1248 HG CYS 84 448.839 12.925 63.847 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1249 ATOM 1249 C CYS 84 450.159 14.110 59.895 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1250 ATOM 1250 O CYS 84 450.334 15.320 60.012 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1251 ATOM 1251 N ALA 85 450.250 13.502 58.703 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1252 ATOM 1252 H ALA 85 450.091 12.505 58.635 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1253 ATOM 1253 CA ALA 85 450.480 14.235 57.482 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1254 ATOM 1254 HA ALA 85 450.009 15.216 57.557 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1255 ATOM 1255 CB ALA 85 451.987 14.446 57.240 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1256 ATOM 1256 HB1 ALA 85 452.492 13.483 57.159 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1257 ATOM 1257 HB2 ALA 85 452.137 15.010 56.320 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1258 ATOM 1258 HB3 ALA 85 452.414 15.009 58.066 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1259 ATOM 1259 C ALA 85 449.828 13.497 56.331 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1260 ATOM 1260 O ALA 85 449.687 12.279 56.371 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1261 ATOM 1261 N ASN 86 449.352 14.229 55.293 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1262 ATOM 1262 H ASN 86 449.462 15.232 55.327 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1263 ATOM 1263 CA ASN 86 448.863 13.663 54.035 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1264 ATOM 1264 HA ASN 86 448.382 14.481 53.497 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1265 ATOM 1265 CB ASN 86 450.028 13.138 53.151 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1266 ATOM 1266 HB2 ASN 86 450.394 12.191 53.551 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1267 ATOM 1267 HB3 ASN 86 449.673 12.971 52.133 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1268 ATOM 1268 CG ASN 86 451.192 14.117 53.123 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1269 ATOM 1269 OD1 ASN 86 452.208 13.935 53.793 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1270 ATOM 1270 ND2 ASN 86 451.055 15.206 52.336 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1271 ATOM 1271 HD21 ASN 86 451.824 15.853 52.244 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1272 ATOM 1272 HD22 ASN 86 450.198 15.355 51.827 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1273 ATOM 1273 C ASN 86 447.818 12.557 54.177 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1274 ATOM 1274 O ASN 86 447.840 11.564 53.449 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1275 ATOM 1275 N GLY 87 446.873 12.703 55.128 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1276 ATOM 1276 H GLY 87 446.876 13.522 55.718 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1277 ATOM 1277 CA GLY 87 445.836 11.703 55.345 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1278 ATOM 1278 HA2 GLY 87 445.056 12.163 55.947 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1279 ATOM 1279 HA3 GLY 87 445.397 11.430 54.385 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1280 ATOM 1280 C GLY 87 446.284 10.452 56.043 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1281 ATOM 1281 O GLY 87 445.640 9.416 55.929 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1282 ATOM 1282 N GLN 88 447.416 10.487 56.765 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1283 ATOM 1283 H GLN 88 447.945 11.344 56.841 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1284 ATOM 1284 CA GLN 88 447.918 9.310 57.435 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1285 ATOM 1285 HA GLN 88 447.121 8.581 57.555 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1286 ATOM 1286 CB GLN 88 449.056 8.657 56.615 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1287 ATOM 1287 HB2 GLN 88 449.808 9.411 56.374 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1288 ATOM 1288 HB3 GLN 88 449.530 7.884 57.219 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1289 ATOM 1289 CG GLN 88 448.537 8.017 55.313 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1290 ATOM 1290 HG2 GLN 88 447.856 7.203 55.558 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1291 ATOM 1291 HG3 GLN 88 447.994 8.762 54.731 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1292 ATOM 1292 CD GLN 88 449.675 7.474 54.465 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1293 ATOM 1293 OE1 GLN 88 450.626 6.852 54.948 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1294 ATOM 1294 NE2 GLN 88 449.578 7.705 53.137 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1295 ATOM 1295 HE21 GLN 88 450.318 7.400 52.525 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1296 ATOM 1296 HE22 GLN 88 448.771 8.184 52.767 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1297 ATOM 1297 C GLN 88 448.453 9.634 58.813 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1298 ATOM 1298 O GLN 88 449.054 10.680 59.040 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1299 ATOM 1299 N VAL 89 448.262 8.706 59.772 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1300 ATOM 1300 H VAL 89 447.709 7.888 59.560 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1301 ATOM 1301 CA VAL 89 449.006 8.699 61.022 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1302 ATOM 1302 HA VAL 89 449.298 9.714 61.285 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1303 ATOM 1303 CB VAL 89 448.209 8.119 62.190 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1304 ATOM 1304 HB VAL 89 447.846 7.126 61.922 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1305 ATOM 1305 CG1 VAL 89 449.060 8.003 63.472 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1306 ATOM 1306 HG11 VAL 89 449.520 8.963 63.709 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1307 ATOM 1307 HG12 VAL 89 448.426 7.700 64.305 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1308 ATOM 1308 HG13 VAL 89 449.834 7.249 63.350 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1309 ATOM 1309 CG2 VAL 89 447.002 9.021 62.482 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1310 ATOM 1310 HG21 VAL 89 446.365 9.100 61.604 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1311 ATOM 1311 HG22 VAL 89 446.413 8.603 63.297 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1312 ATOM 1312 HG23 VAL 89 447.341 10.013 62.770 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1313 ATOM 1313 C VAL 89 450.246 7.846 60.822 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1314 ATOM 1314 O VAL 89 450.170 6.730 60.319 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1315 ATOM 1315 N PHE 90 451.441 8.337 61.197 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1316 ATOM 1316 H PHE 90 451.483 9.254 61.611 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1317 ATOM 1317 CA PHE 90 452.674 7.581 61.135 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1318 ATOM 1318 HA PHE 90 452.842 7.313 60.091 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1319 ATOM 1319 CB PHE 90 453.853 8.486 61.587 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1320 ATOM 1320 HB2 PHE 90 453.892 9.368 60.945 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1321 ATOM 1321 HB3 PHE 90 453.662 8.831 62.604 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1322 ATOM 1322 CG PHE 90 455.192 7.796 61.538 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1323 ATOM 1323 CD1 PHE 90 455.882 7.667 60.326 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1324 ATOM 1324 HD1 PHE 90 455.467 8.094 59.425 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1325 ATOM 1325 CE1 PHE 90 457.106 6.985 60.272 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1326 ATOM 1326 HE1 PHE 90 457.637 6.895 59.336 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1327 ATOM 1327 CZ PHE 90 457.642 6.421 61.438 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1328 ATOM 1328 HZ PHE 90 458.584 5.893 61.400 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1329 ATOM 1329 CE2 PHE 90 456.958 6.544 62.654 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1330 ATOM 1330 HE2 PHE 90 457.370 6.109 63.554 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1331 ATOM 1331 CD2 PHE 90 455.742 7.236 62.703 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1332 ATOM 1332 HD2 PHE 90 455.218 7.323 63.644 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1333 ATOM 1333 C PHE 90 452.656 6.301 61.967 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1334 ATOM 1334 O PHE 90 452.329 6.293 63.154 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1335 ATOM 1335 N GLY 91 453.063 5.193 61.333 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1336 ATOM 1336 H GLY 91 453.340 5.266 60.365 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1337 ATOM 1337 CA GLY 91 453.194 3.887 61.937 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1338 ATOM 1338 HA2 GLY 91 453.768 3.950 62.862 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1339 ATOM 1339 HA3 GLY 91 452.208 3.470 62.142 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1340 ATOM 1340 C GLY 91 453.913 3.024 60.952 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1341 ATOM 1341 O GLY 91 454.427 3.515 59.946 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1342 ATOM 1342 N LEU 92 453.973 1.706 61.182 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1343 ATOM 1343 H LEU 92 453.540 1.315 62.006 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1344 ATOM 1344 CA LEU 92 454.608 0.805 60.242 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1345 ATOM 1345 HA LEU 92 455.462 1.309 59.789 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1346 ATOM 1346 CB LEU 92 455.140 -0.477 60.926 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1347 ATOM 1347 HB2 LEU 92 454.292 -1.040 61.320 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1348 ATOM 1348 HB3 LEU 92 455.635 -1.093 60.173 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1349 ATOM 1349 CG LEU 92 456.135 -0.206 62.077 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1350 ATOM 1350 HG LEU 92 455.596 0.293 62.882 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1351 ATOM 1351 CD1 LEU 92 456.676 -1.524 62.649 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1352 ATOM 1352 HD11 LEU 92 457.127 -1.340 63.625 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1353 ATOM 1353 HD12 LEU 92 455.864 -2.243 62.767 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1354 ATOM 1354 HD13 LEU 92 457.428 -1.942 61.978 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1355 ATOM 1355 CD2 LEU 92 457.300 0.708 61.663 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1356 ATOM 1356 HD21 LEU 92 456.938 1.711 61.440 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1357 ATOM 1357 HD22 LEU 92 458.015 0.782 62.483 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1358 ATOM 1358 HD23 LEU 92 457.804 0.299 60.787 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1359 ATOM 1359 C LEU 92 453.654 0.447 59.117 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1360 ATOM 1360 O LEU 92 452.437 0.506 59.275 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1361 ATOM 1361 N TYR 93 454.213 0.087 57.941 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1362 ATOM 1362 H TYR 93 455.220 0.058 57.884 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1363 ATOM 1363 CA TYR 93 453.480 -0.345 56.758 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1364 ATOM 1364 HA TYR 93 454.244 -0.614 56.029 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1365 ATOM 1365 CB TYR 93 452.619 -1.627 56.975 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1366 ATOM 1366 HB2 TYR 93 451.713 -1.344 57.503 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1367 ATOM 1367 HB3 TYR 93 452.331 -2.037 56.013 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1368 ATOM 1368 CG TYR 93 453.331 -2.707 57.754 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1369 ATOM 1369 CD1 TYR 93 453.079 -2.840 59.129 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1370 ATOM 1370 HD1 TYR 93 452.382 -2.174 59.616 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1371 ATOM 1371 CE1 TYR 93 453.727 -3.821 59.887 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1372 ATOM 1372 HE1 TYR 93 453.532 -3.892 60.944 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1373 ATOM 1373 CZ TYR 93 454.625 -4.697 59.276 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1374 ATOM 1374 OH TYR 93 455.270 -5.677 60.056 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1375 ATOM 1375 HH TYR 93 454.953 -5.697 60.957 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1376 ATOM 1376 CE2 TYR 93 454.870 -4.598 57.901 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1377 ATOM 1377 HE2 TYR 93 455.563 -5.278 57.427 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1378 ATOM 1378 CD2 TYR 93 454.222 -3.609 57.141 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1379 ATOM 1379 HD2 TYR 93 454.416 -3.538 56.080 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1380 ATOM 1380 C TYR 93 452.642 0.755 56.100 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1381 ATOM 1381 O TYR 93 451.633 0.494 55.450 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1382 ATOM 1382 N LYS 94 453.088 2.032 56.172 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1383 ATOM 1383 H LYS 94 453.932 2.224 56.692 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1384 ATOM 1384 CA LYS 94 452.372 3.172 55.597 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1385 ATOM 1385 HA LYS 94 451.408 3.262 56.099 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1386 ATOM 1386 CB LYS 94 453.139 4.519 55.734 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1387 ATOM 1387 HB2 LYS 94 453.765 4.645 54.850 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1388 ATOM 1388 HB3 LYS 94 452.403 5.318 55.729 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1389 ATOM 1389 CG LYS 94 454.057 4.720 56.946 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1390 ATOM 1390 HG2 LYS 94 453.476 4.534 57.848 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1391 ATOM 1391 HG3 LYS 94 454.888 4.015 56.898 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1392 ATOM 1392 CD LYS 94 454.614 6.163 57.005 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1393 ATOM 1393 HD2 LYS 94 453.781 6.828 57.240 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1394 ATOM 1394 HD3 LYS 94 455.334 6.223 57.821 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1395 ATOM 1395 CE LYS 94 455.282 6.656 55.707 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1396 ATOM 1396 HE2 LYS 94 456.235 6.142 55.571 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1397 ATOM 1397 HE3 LYS 94 454.635 6.433 54.859 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1398 ATOM 1398 NZ LYS 94 455.491 8.121 55.746 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1399 ATOM 1399 HZ1 LYS 94 456.116 8.357 56.504 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1400 ATOM 1400 HZ2 LYS 94 455.895 8.435 54.875 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1401 ATOM 1401 HZ3 LYS 94 454.606 8.589 55.888 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1402 ATOM 1402 C LYS 94 452.131 3.041 54.101 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1403 ATOM 1403 O LYS 94 451.120 3.452 53.541 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1404 ATOM 1404 N ASN 95 453.141 2.482 53.421 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1405 ATOM 1405 H ASN 95 453.941 2.162 53.949 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1406 ATOM 1406 CA ASN 95 453.258 2.426 51.986 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1407 ATOM 1407 HA ASN 95 452.979 3.396 51.571 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1408 ATOM 1408 CB ASN 95 454.737 2.114 51.615 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1409 ATOM 1409 HB2 ASN 95 454.911 1.038 51.672 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1410 ATOM 1410 HB3 ASN 95 454.931 2.438 50.591 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1411 ATOM 1411 CG ASN 95 455.698 2.797 52.585 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1412 ATOM 1412 OD1 ASN 95 456.028 2.253 53.642 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1413 ATOM 1413 ND2 ASN 95 456.115 4.040 52.280 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1414 ATOM 1414 HD21 ASN 95 456.756 4.508 52.901 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1415 ATOM 1415 HD22 ASN 95 455.840 4.463 51.407 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1416 ATOM 1416 C ASN 95 452.370 1.351 51.390 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1417 ATOM 1417 O ASN 95 452.042 1.379 50.209 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1418 ATOM 1418 N THR 96 451.960 0.374 52.219 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1419 ATOM 1419 H THR 96 452.225 0.408 53.193 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1420 ATOM 1420 CA THR 96 451.212 -0.787 51.766 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1421 ATOM 1421 HA THR 96 451.270 -0.863 50.680 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1422 ATOM 1422 CB THR 96 451.756 -2.104 52.350 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1423 ATOM 1423 HB THR 96 451.381 -2.939 51.758 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1424 ATOM 1424 CG2 THR 96 453.292 -2.093 52.312 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1425 ATOM 1425 HG21 THR 96 453.703 -1.383 53.031 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1426 ATOM 1426 HG22 THR 96 453.662 -3.088 52.562 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1427 ATOM 1427 HG23 THR 96 453.637 -1.841 51.309 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1428 ATOM 1428 OG1 THR 96 451.410 -2.311 53.717 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1429 ATOM 1429 HG1 THR 96 451.718 -1.563 54.229 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1430 ATOM 1430 C THR 96 449.756 -0.662 52.148 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1431 ATOM 1431 O THR 96 448.915 -1.451 51.719 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1432 ATOM 1432 N CYS 97 449.404 0.334 52.990 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1433 ATOM 1433 H CYS 97 450.091 1.004 53.303 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1434 ATOM 1434 CA CYS 97 448.127 0.311 53.660 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1435 ATOM 1435 HA CYS 97 447.920 -0.733 53.890 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1436 ATOM 1436 CB CYS 97 448.124 1.039 55.035 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1437 ATOM 1437 HB2 CYS 97 447.211 0.745 55.552 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1438 ATOM 1438 HB3 CYS 97 448.968 0.687 55.628 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1439 ATOM 1439 SG CYS 97 448.158 2.857 54.980 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1440 ATOM 1440 HG CYS 97 448.038 3.029 56.301 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1441 ATOM 1441 C CYS 97 446.997 0.805 52.780 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1442 ATOM 1442 O CYS 97 446.984 1.923 52.268 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1443 ATOM 1443 N VAL 98 445.995 -0.042 52.549 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1444 ATOM 1444 H VAL 98 446.013 -0.948 52.992 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1445 ATOM 1445 CA VAL 98 444.944 0.202 51.584 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1446 ATOM 1446 HA VAL 98 445.405 0.418 50.619 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1447 ATOM 1447 CB VAL 98 444.147 -1.090 51.455 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1448 ATOM 1448 HB VAL 98 443.693 -1.341 52.415 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1449 ATOM 1449 CG1 VAL 98 443.029 -0.978 50.409 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1450 ATOM 1450 HG11 VAL 98 442.466 -1.911 50.372 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1451 ATOM 1451 HG12 VAL 98 442.341 -0.180 50.638 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1452 ATOM 1452 HG13 VAL 98 443.460 -0.786 49.426 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1453 ATOM 1453 CG2 VAL 98 445.089 -2.237 51.041 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1454 ATOM 1454 HG21 VAL 98 445.656 -1.955 50.152 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1455 ATOM 1455 HG22 VAL 98 445.784 -2.497 51.837 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1456 ATOM 1456 HG23 VAL 98 444.503 -3.129 50.814 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1457 ATOM 1457 C VAL 98 444.041 1.371 51.945 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1458 ATOM 1458 O VAL 98 443.899 2.328 51.178 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1459 ATOM 1459 N GLY 99 443.479 1.368 53.173 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1460 ATOM 1460 H GLY 99 443.669 0.595 53.797 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1461 ATOM 1461 CA GLY 99 442.426 2.307 53.568 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1462 ATOM 1462 HA2 GLY 99 442.343 2.297 54.653 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1463 ATOM 1463 HA3 GLY 99 442.681 3.320 53.255 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1464 ATOM 1464 C GLY 99 441.103 1.909 52.958 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1465 ATOM 1465 O GLY 99 441.063 1.297 51.903 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1466 ATOM 1466 N SER 100 439.959 2.217 53.579 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1467 ATOM 1467 H SER 100 439.949 2.702 54.466 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1468 ATOM 1468 CA SER 100 438.708 1.751 52.985 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1469 ATOM 1469 HA SER 100 438.689 2.033 51.931 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1470 ATOM 1470 CB SER 100 438.486 0.208 53.092 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1471 ATOM 1471 HB2 SER 100 439.429 -0.311 52.921 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1472 ATOM 1472 HB3 SER 100 438.137 -0.069 54.087 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1473 ATOM 1473 OG SER 100 437.563 -0.253 52.107 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1474 ATOM 1474 HG SER 100 437.364 -1.173 52.292 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1475 ATOM 1475 C SER 100 437.554 2.410 53.676 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1476 ATOM 1476 O SER 100 437.269 2.095 54.833 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1477 ATOM 1477 N ASP 101 436.877 3.377 53.014 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1478 ATOM 1478 H ASP 101 437.140 3.632 52.075 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1479 ATOM 1479 CA ASP 101 435.722 4.012 53.609 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1480 ATOM 1480 HA ASP 101 436.062 4.293 54.605 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1481 ATOM 1481 CB ASP 101 435.317 5.356 52.952 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1482 ATOM 1482 HB2 ASP 101 436.225 5.878 52.644 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1483 ATOM 1483 HB3 ASP 101 434.721 5.158 52.060 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1484 ATOM 1484 CG ASP 101 434.540 6.276 53.892 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1485 ATOM 1485 OD1 ASP 101 434.003 5.798 54.930 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1486 ATOM 1486 OD2 ASP 101 434.471 7.485 53.584 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1487 ATOM 1487 C ASP 101 434.559 3.030 53.789 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1488 ATOM 1488 O ASP 101 434.224 2.195 52.952 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1489 ATOM 1489 N ASN 102 434.027 3.153 54.996 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1490 ATOM 1490 H ASN 102 434.361 3.984 55.453 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1491 ATOM 1491 CA ASN 102 433.296 2.277 55.872 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1492 ATOM 1492 HA ASN 102 432.231 2.341 55.645 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1493 ATOM 1493 CB ASN 102 433.814 0.811 55.747 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1494 ATOM 1494 HB2 ASN 102 433.886 0.522 54.701 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1495 ATOM 1495 HB3 ASN 102 434.818 0.753 56.171 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1496 ATOM 1496 CG ASN 102 432.913 -0.228 56.399 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1497 ATOM 1497 OD1 ASN 102 431.689 -0.148 56.482 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1498 ATOM 1498 ND2 ASN 102 433.551 -1.342 56.822 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1499 ATOM 1499 HD21 ASN 102 434.550 -1.421 56.706 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1500 ATOM 1500 HD22 ASN 102 433.025 -2.063 57.287 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1501 ATOM 1501 C ASN 102 433.592 2.882 57.254 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1502 ATOM 1502 O ASN 102 433.396 2.262 58.299 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1503 ATOM 1503 N VAL 103 434.093 4.146 57.306 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1504 ATOM 1504 H VAL 103 434.200 4.687 56.459 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1505 ATOM 1505 CA VAL 103 434.622 4.718 58.526 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1506 ATOM 1506 HA VAL 103 434.776 3.915 59.239 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1507 ATOM 1507 CB VAL 103 436.005 5.331 58.321 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1508 ATOM 1508 HB VAL 103 436.699 4.519 58.099 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1509 ATOM 1509 CG1 VAL 103 436.035 6.302 57.138 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1510 ATOM 1510 HG11 VAL 103 435.197 6.998 57.173 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1511 ATOM 1511 HG12 VAL 103 436.963 6.866 57.144 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1512 ATOM 1512 HG13 VAL 103 436.033 5.740 56.212 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1513 ATOM 1513 CG2 VAL 103 436.513 6.034 59.588 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1514 ATOM 1514 HG21 VAL 103 436.397 5.376 60.450 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1515 ATOM 1515 HG22 VAL 103 437.571 6.263 59.478 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1516 ATOM 1516 HG23 VAL 103 435.972 6.965 59.753 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1517 ATOM 1517 C VAL 103 433.616 5.661 59.136 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1518 ATOM 1518 O VAL 103 433.586 5.845 60.345 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1519 ATOM 1519 N THR 104 432.642 6.166 58.359 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1520 ATOM 1520 H THR 104 432.666 5.990 57.364 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1521 ATOM 1521 CA THR 104 431.483 6.876 58.905 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1522 ATOM 1522 HA THR 104 431.839 7.764 59.431 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1523 ATOM 1523 CB THR 104 430.587 7.325 57.765 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1524 ATOM 1524 HB THR 104 430.399 6.494 57.083 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1525 ATOM 1525 CG2 THR 104 429.248 7.895 58.243 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1526 ATOM 1526 HG21 THR 104 429.413 8.661 59.001 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1527 ATOM 1527 HG22 THR 104 428.718 8.337 57.398 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1528 ATOM 1528 HG23 THR 104 428.622 7.103 58.655 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1529 ATOM 1529 OG1 THR 104 431.262 8.367 57.074 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1530 ATOM 1530 HG1 THR 104 432.033 8.000 56.647 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1531 ATOM 1531 C THR 104 430.703 6.039 59.906 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1532 ATOM 1532 O THR 104 430.453 6.465 61.036 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1533 ATOM 1533 N ASP 105 430.392 4.780 59.559 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1534 ATOM 1534 H ASP 105 430.612 4.454 58.630 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1535 ATOM 1535 CA ASP 105 429.780 3.839 60.470 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1536 ATOM 1536 HA ASP 105 428.917 4.322 60.928 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1537 ATOM 1537 CB ASP 105 429.266 2.619 59.685 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1538 ATOM 1538 HB2 ASP 105 430.061 2.227 59.049 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1539 ATOM 1539 HB3 ASP 105 428.962 1.851 60.397 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1540 ATOM 1540 CG ASP 105 428.056 2.954 58.830 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1541 ATOM 1541 OD1 ASP 105 427.572 2.000 58.173 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1542 ATOM 1542 OD2 ASP 105 427.604 4.124 58.825 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1543 ATOM 1543 C ASP 105 430.703 3.402 61.610 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1544 ATOM 1544 O ASP 105 430.274 3.302 62.758 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1545 ATOM 1545 N PHE 106 432.015 3.165 61.355 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1546 ATOM 1546 H PHE 106 432.360 3.257 60.410 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1547 ATOM 1547 CA PHE 106 432.976 2.840 62.406 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1548 ATOM 1548 HA PHE 106 432.642 1.930 62.907 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1549 ATOM 1549 CB PHE 106 434.378 2.574 61.794 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1550 ATOM 1550 HB2 PHE 106 434.272 1.743 61.107 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1551 ATOM 1551 HB3 PHE 106 434.698 3.453 61.243 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1552 ATOM 1552 CG PHE 106 435.430 2.258 62.829 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1553 ATOM 1553 CD1 PHE 106 435.572 0.962 63.347 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1554 ATOM 1554 HD1 PHE 106 434.949 0.161 62.976 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1555 ATOM 1555 CE1 PHE 106 436.502 0.703 64.363 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1556 ATOM 1556 HE1 PHE 106 436.603 -0.296 64.761 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1557 ATOM 1557 CZ PHE 106 437.291 1.743 64.870 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1558 ATOM 1558 HZ PHE 106 438.008 1.550 65.651 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1559 ATOM 1559 CE2 PHE 106 437.167 3.034 64.351 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1560 ATOM 1560 HE2 PHE 106 437.787 3.826 64.739 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1561 ATOM 1561 CD2 PHE 106 436.244 3.290 63.333 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1562 ATOM 1562 HD2 PHE 106 436.149 4.294 62.944 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1563 ATOM 1563 C PHE 106 433.085 3.944 63.448 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1564 ATOM 1564 O PHE 106 433.036 3.677 64.645 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1565 ATOM 1565 N ASN 107 433.168 5.212 63.001 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1566 ATOM 1566 H ASN 107 433.182 5.369 62.007 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1567 ATOM 1567 CA ASN 107 433.168 6.384 63.854 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1568 ATOM 1568 HA ASN 107 434.038 6.342 64.512 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1569 ATOM 1569 CB ASN 107 433.214 7.691 63.015 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1570 ATOM 1570 HB2 ASN 107 432.442 7.674 62.246 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1571 ATOM 1571 HB3 ASN 107 433.024 8.543 63.668 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1572 ATOM 1572 CG ASN 107 434.572 7.888 62.362 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1573 ATOM 1573 OD1 ASN 107 435.472 7.049 62.420 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1574 ATOM 1574 ND2 ASN 107 434.737 9.049 61.697 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1575 ATOM 1575 HD21 ASN 107 435.596 9.207 61.190 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1576 ATOM 1576 HD22 ASN 107 434.006 9.742 61.692 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1577 ATOM 1577 C ASN 107 431.916 6.452 64.707 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1578 ATOM 1578 O ASN 107 431.994 6.646 65.915 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1579 ATOM 1579 N ALA 108 430.731 6.235 64.110 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1580 ATOM 1580 H ALA 108 430.704 6.069 63.113 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1581 ATOM 1581 CA ALA 108 429.475 6.196 64.822 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1582 ATOM 1582 HA ALA 108 429.358 7.145 65.347 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1583 ATOM 1583 CB ALA 108 428.377 6.118 63.757 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1584 ATOM 1584 HB1 ALA 108 428.508 5.228 63.146 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1585 ATOM 1585 HB2 ALA 108 427.400 6.081 64.241 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1586 ATOM 1586 HB3 ALA 108 428.418 6.999 63.116 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1587 ATOM 1587 C ALA 108 429.349 5.078 65.859 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1588 ATOM 1588 O ALA 108 428.951 5.321 66.991 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1589 ATOM 1589 N ILE 109 429.755 3.832 65.530 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1590 ATOM 1590 H ILE 109 430.076 3.656 64.589 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1591 ATOM 1591 CA ILE 109 429.820 2.729 66.489 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1592 ATOM 1592 HA ILE 109 428.834 2.614 66.943 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1593 ATOM 1593 CB ILE 109 430.173 1.415 65.778 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1594 ATOM 1594 HB ILE 109 431.095 1.572 65.214 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1595 ATOM 1595 CG2 ILE 109 430.418 0.287 66.804 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1596 ATOM 1596 HG21 ILE 109 429.544 0.180 67.446 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1597 ATOM 1597 HG22 ILE 109 430.602 -0.660 66.305 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1598 ATOM 1598 HG23 ILE 109 431.288 0.503 67.422 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1599 ATOM 1599 CG1 ILE 109 429.060 0.980 64.793 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1600 ATOM 1600 HG12 ILE 109 428.238 0.541 65.361 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1601 ATOM 1601 HG13 ILE 109 428.660 1.834 64.249 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1602 ATOM 1602 CD1 ILE 109 429.564 -0.042 63.764 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1603 ATOM 1603 HD11 ILE 109 429.921 0.487 62.880 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1604 ATOM 1604 HD12 ILE 109 430.376 -0.654 64.152 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1605 ATOM 1605 HD13 ILE 109 428.740 -0.693 63.471 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1606 ATOM 1606 C ILE 109 430.814 3.033 67.606 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1607 ATOM 1607 O ILE 109 430.554 2.794 68.792 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1608 ATOM 1608 N ALA 110 431.983 3.596 67.278 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1609 ATOM 1609 H ALA 110 432.163 3.821 66.310 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1610 ATOM 1610 CA ALA 110 433.054 3.808 68.219 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1611 ATOM 1611 HA ALA 110 433.182 2.899 68.808 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1612 ATOM 1612 CB ALA 110 434.349 4.045 67.425 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1613 ATOM 1613 HB1 ALA 110 434.259 4.953 66.827 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1614 ATOM 1614 HB2 ALA 110 435.186 4.154 68.115 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1615 ATOM 1615 HB3 ALA 110 434.553 3.199 66.769 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1616 ATOM 1616 C ALA 110 432.831 4.959 69.179 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1617 ATOM 1617 O ALA 110 433.438 4.995 70.250 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1618 ATOM 1618 N THR 111 431.964 5.926 68.831 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1619 ATOM 1619 H THR 111 431.480 5.878 67.945 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1620 ATOM 1620 CA THR 111 431.707 7.059 69.708 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1621 ATOM 1621 HA THR 111 432.377 7.016 70.566 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1622 ATOM 1622 CB THR 111 431.963 8.415 69.060 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1623 ATOM 1623 HB THR 111 431.842 9.213 69.793 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1624 ATOM 1624 CG2 THR 111 433.402 8.466 68.526 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1625 ATOM 1625 HG21 THR 111 433.485 9.278 67.804 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1626 ATOM 1626 HG22 THR 111 434.081 8.673 69.353 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1627 ATOM 1627 HG23 THR 111 433.707 7.545 68.032 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1628 ATOM 1628 OG1 THR 111 431.086 8.670 67.968 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1629 ATOM 1629 HG1 THR 111 431.223 7.988 67.314 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1630 ATOM 1630 C THR 111 430.315 7.105 70.295 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1631 ATOM 1631 O THR 111 430.038 8.000 71.090 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1632 ATOM 1632 N CYS 112 429.402 6.167 69.966 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1633 ATOM 1633 H CYS 112 429.635 5.429 69.316 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1634 ATOM 1634 CA CYS 112 428.073 6.164 70.566 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1635 ATOM 1635 HA CYS 112 427.729 7.197 70.636 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1636 ATOM 1636 CB CYS 112 427.030 5.413 69.695 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1637 ATOM 1637 HB2 CYS 112 426.038 5.580 70.115 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1638 ATOM 1638 HB3 CYS 112 427.039 5.823 68.686 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1639 ATOM 1639 SG CYS 112 427.324 3.602 69.613 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1640 ATOM 1640 HG CYS 112 427.289 3.380 70.936 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1641 ATOM 1641 C CYS 112 428.058 5.578 71.982 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1642 ATOM 1642 O CYS 112 429.027 4.954 72.413 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1643 ATOM 1643 N ASP 113 426.952 5.752 72.748 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1644 ATOM 1644 H ASP 113 426.155 6.246 72.372 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1645 ATOM 1645 CA ASP 113 426.914 5.370 74.156 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1646 ATOM 1646 HA ASP 113 427.903 5.016 74.443 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1647 ATOM 1647 CB ASP 113 426.651 6.606 75.066 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1648 ATOM 1648 HB2 ASP 113 426.990 6.345 76.070 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1649 ATOM 1649 HB3 ASP 113 427.293 7.421 74.725 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1650 ATOM 1650 CG ASP 113 425.229 7.139 75.210 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1651 ATOM 1651 OD1 ASP 113 424.231 6.456 74.879 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1652 ATOM 1652 OD2 ASP 113 425.104 8.280 75.712 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1653 ATOM 1653 C ASP 113 425.975 4.234 74.508 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1654 ATOM 1654 O ASP 113 426.016 3.721 75.633 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1655 ATOM 1655 OXT ASP 113 425.097 3.884 73.722 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1656 TER
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1657 ATOM 1656 ZN ZN1 114 442.651 0.750 57.290 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1658 TER
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1659 ATOM 1657 ZN ZN2 115 455.033 18.827 75.069 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1660 TER
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1661 ATOM 1658 ZN ZN4 116 439.355 6.392 70.261 1.00 0.00
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1662 TER
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1663 END