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  1. .gitattributes +11 -0
  2. mdgen/workdir/s7base_big48/samples/AGVD_sample000.pdb +0 -0
  3. mdgen/workdir/s7base_big48/samples/AGVD_sample000.pt +3 -0
  4. mdgen/workdir/s7base_big48/samples/AKIR_sample001.pdb +0 -0
  5. mdgen/workdir/s7base_big48/samples/AKIR_sample001.pt +3 -0
  6. mdgen/workdir/s7base_big48/samples/APWF_sample002.pdb +0 -0
  7. mdgen/workdir/s7base_big48/samples/APWF_sample002.pt +3 -0
  8. mdgen/workdir/s7base_big48/samples/ASRE_sample003.pdb +0 -0
  9. mdgen/workdir/s7base_big48/samples/ASRE_sample003.pt +3 -0
  10. mdgen/workdir/s7base_big48/samples/CACS_sample004.pdb +0 -0
  11. mdgen/workdir/s7base_big48/samples/CACS_sample004.pt +3 -0
  12. mdgen/workdir/s7base_big48/samples/CPEE_sample005.pdb +0 -0
  13. mdgen/workdir/s7base_big48/samples/CPEE_sample005.pt +3 -0
  14. mdgen/workdir/s7base_big48/samples/CPYV_sample006.pdb +0 -0
  15. mdgen/workdir/s7base_big48/samples/CPYV_sample006.pt +3 -0
  16. mdgen/workdir/s7base_big48/samples/CSYR_sample007.pdb +0 -0
  17. mdgen/workdir/s7base_big48/samples/CSYR_sample007.pt +3 -0
  18. mdgen/workdir/s7base_big48/samples/DLCG_sample008.pdb +0 -0
  19. mdgen/workdir/s7base_big48/samples/DLCG_sample008.pt +3 -0
  20. mdgen/workdir/s7base_big48/samples/DQKV_sample009.pdb +0 -0
  21. mdgen/workdir/s7base_big48/samples/DQKV_sample009.pt +3 -0
  22. mdgen/workdir/s7base_big48/samples/EDQK_sample010.pdb +0 -0
  23. mdgen/workdir/s7base_big48/samples/EDQK_sample010.pt +3 -0
  24. mdgen/workdir/s7base_big48/xtc/AGVD.pdb +28 -0
  25. mdgen/workdir/s7base_big48/xtc/AGVD.xtc +3 -0
  26. mdgen/workdir/s7base_big48/xtc/AKIR.pdb +37 -0
  27. mdgen/workdir/s7base_big48/xtc/AKIR.xtc +3 -0
  28. mdgen/workdir/s7base_big48/xtc/APWF.pdb +41 -0
  29. mdgen/workdir/s7base_big48/xtc/APWF.xtc +3 -0
  30. mdgen/workdir/s7base_big48/xtc/ASRE.pdb +35 -0
  31. mdgen/workdir/s7base_big48/xtc/ASRE.xtc +3 -0
  32. mdgen/workdir/s7base_big48/xtc/CACS.pdb +27 -0
  33. mdgen/workdir/s7base_big48/xtc/CACS.xtc +3 -0
  34. mdgen/workdir/s7base_big48/xtc/CPEE.pdb +35 -0
  35. mdgen/workdir/s7base_big48/xtc/CPEE.xtc +3 -0
  36. mdgen/workdir/s7base_big48/xtc/CPYV.pdb +36 -0
  37. mdgen/workdir/s7base_big48/xtc/CPYV.xtc +3 -0
  38. mdgen/workdir/s7base_big48/xtc/CSYR.pdb +39 -0
  39. mdgen/workdir/s7base_big48/xtc/CSYR.xtc +3 -0
  40. mdgen/workdir/s7base_big48/xtc/DLCG.pdb +30 -0
  41. mdgen/workdir/s7base_big48/xtc/DLCG.xtc +3 -0
  42. mdgen/workdir/s7base_big48/xtc/DQKV.pdb +37 -0
  43. mdgen/workdir/s7base_big48/xtc/DQKV.xtc +3 -0
  44. mdgen/workdir/s7base_big48/xtc/EDQK.pdb +39 -0
  45. mdgen/workdir/s7base_big48/xtc/EDQK.xtc +3 -0
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1
+ MODEL 0
2
+ ATOM 1 N ALA A 0 7.194 -0.262 -0.228 1.00 0.00 N
3
+ ATOM 2 CA ALA A 0 5.799 0.092 -0.479 1.00 0.00 C
4
+ ATOM 3 C ALA A 0 5.325 1.172 0.489 1.00 0.00 C
5
+ ATOM 4 CB ALA A 0 4.909 -1.144 -0.370 1.00 0.00 C
6
+ ATOM 5 O ALA A 0 6.046 1.542 1.419 1.00 0.00 O
7
+ ATOM 6 N GLY A 1 4.419 1.628 0.486 1.00 0.00 N
8
+ ATOM 7 CA GLY A 1 4.078 2.905 1.094 1.00 0.00 C
9
+ ATOM 8 C GLY A 1 4.804 4.078 0.464 1.00 0.00 C
10
+ ATOM 9 O GLY A 1 4.667 4.329 -0.735 1.00 0.00 O
11
+ ATOM 10 N VAL A 2 5.882 4.483 1.347 1.00 0.00 N
12
+ ATOM 11 CA VAL A 2 6.807 5.487 0.830 1.00 0.00 C
13
+ ATOM 12 C VAL A 2 7.932 4.803 0.057 1.00 0.00 C
14
+ ATOM 13 CB VAL A 2 7.391 6.357 1.965 1.00 0.00 C
15
+ ATOM 14 O VAL A 2 8.632 5.445 -0.730 1.00 0.00 O
16
+ ATOM 15 CG1 VAL A 2 8.207 5.504 2.935 1.00 0.00 C
17
+ ATOM 16 CG2 VAL A 2 8.249 7.481 1.386 1.00 0.00 C
18
+ ATOM 17 N ASP A 3 8.123 3.578 -0.017 1.00 0.00 N
19
+ ATOM 18 CA ASP A 3 9.143 2.793 -0.705 1.00 0.00 C
20
+ ATOM 19 C ASP A 3 8.510 1.815 -1.692 1.00 0.00 C
21
+ ATOM 20 CB ASP A 3 10.009 2.036 0.303 1.00 0.00 C
22
+ ATOM 21 O ASP A 3 8.644 1.976 -2.907 1.00 0.00 O
23
+ ATOM 22 CG ASP A 3 10.916 1.007 -0.348 1.00 0.00 C
24
+ ATOM 23 OD1 ASP A 3 12.118 1.290 -0.545 1.00 0.00 O
25
+ ATOM 24 OD2 ASP A 3 10.424 -0.096 -0.670 1.00 0.00 O
26
+ TER 25 ASP A 3
27
+ ENDMDL
28
+ END
mdgen/workdir/s7base_big48/xtc/AGVD.xtc ADDED
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mdgen/workdir/s7base_big48/xtc/AKIR.pdb ADDED
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1
+ MODEL 0
2
+ ATOM 1 N ALA A 0 0.471 3.936 0.178 1.00 0.00 N
3
+ ATOM 2 CA ALA A 0 1.749 3.872 -0.526 1.00 0.00 C
4
+ ATOM 3 C ALA A 0 2.865 3.407 0.404 1.00 0.00 C
5
+ ATOM 4 CB ALA A 0 2.093 5.233 -1.127 1.00 0.00 C
6
+ ATOM 5 O ALA A 0 2.818 3.651 1.612 1.00 0.00 O
7
+ ATOM 6 N LYS A 1 3.971 3.087 -0.371 1.00 0.00 N
8
+ ATOM 7 CA LYS A 1 5.344 2.723 -0.035 1.00 0.00 C
9
+ ATOM 8 C LYS A 1 6.108 3.918 0.528 1.00 0.00 C
10
+ ATOM 9 CB LYS A 1 6.068 2.168 -1.262 1.00 0.00 C
11
+ ATOM 10 O LYS A 1 6.104 4.999 -0.065 1.00 0.00 O
12
+ ATOM 11 CG LYS A 1 7.469 1.649 -0.973 1.00 0.00 C
13
+ ATOM 12 CD LYS A 1 7.583 0.158 -1.261 1.00 0.00 C
14
+ ATOM 13 CE LYS A 1 6.683 -0.660 -0.345 1.00 0.00 C
15
+ ATOM 14 NZ LYS A 1 6.421 -2.022 -0.898 1.00 0.00 N
16
+ ATOM 15 N ILE A 2 6.743 3.846 1.855 1.00 0.00 N
17
+ ATOM 16 CA ILE A 2 7.606 4.909 2.360 1.00 0.00 C
18
+ ATOM 17 C ILE A 2 8.575 5.352 1.266 1.00 0.00 C
19
+ ATOM 18 CB ILE A 2 8.385 4.456 3.615 1.00 0.00 C
20
+ ATOM 19 O ILE A 2 9.504 4.620 0.918 1.00 0.00 O
21
+ ATOM 20 CG1 ILE A 2 7.427 4.253 4.794 1.00 0.00 C
22
+ ATOM 21 CG2 ILE A 2 9.479 5.468 3.966 1.00 0.00 C
23
+ ATOM 22 CD1 ILE A 2 7.755 3.042 5.657 1.00 0.00 C
24
+ ATOM 23 N ARG A 3 8.105 6.117 0.472 1.00 0.00 N
25
+ ATOM 24 CA ARG A 3 8.711 6.710 -0.716 1.00 0.00 C
26
+ ATOM 25 C ARG A 3 9.134 8.151 -0.453 1.00 0.00 C
27
+ ATOM 26 CB ARG A 3 7.741 6.656 -1.898 1.00 0.00 C
28
+ ATOM 27 O ARG A 3 10.317 8.485 -0.552 1.00 0.00 O
29
+ ATOM 28 CG ARG A 3 7.537 5.260 -2.465 1.00 0.00 C
30
+ ATOM 29 CD ARG A 3 8.736 4.803 -3.284 1.00 0.00 C
31
+ ATOM 30 NE ARG A 3 8.426 3.618 -4.079 1.00 0.00 N
32
+ ATOM 31 NH1 ARG A 3 10.403 2.524 -3.598 1.00 0.00 N
33
+ ATOM 32 NH2 ARG A 3 8.843 1.538 -4.958 1.00 0.00 N
34
+ ATOM 33 CZ ARG A 3 9.225 2.563 -4.210 1.00 0.00 C
35
+ TER 34 ARG A 3
36
+ ENDMDL
37
+ END
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1
+ MODEL 0
2
+ ATOM 1 N ALA A 0 -3.004 25.950 -2.245 1.00 0.00 N
3
+ ATOM 2 CA ALA A 0 -2.078 26.596 -1.318 1.00 0.00 C
4
+ ATOM 3 C ALA A 0 -0.714 25.912 -1.339 1.00 0.00 C
5
+ ATOM 4 CB ALA A 0 -2.652 26.590 0.097 1.00 0.00 C
6
+ ATOM 5 O ALA A 0 -0.598 24.759 -1.759 1.00 0.00 O
7
+ ATOM 6 N PRO A 1 0.278 26.723 -0.760 1.00 0.00 N
8
+ ATOM 7 CA PRO A 1 1.534 26.028 -0.469 1.00 0.00 C
9
+ ATOM 8 C PRO A 1 1.439 25.130 0.763 1.00 0.00 C
10
+ ATOM 9 CB PRO A 1 2.524 27.172 -0.236 1.00 0.00 C
11
+ ATOM 10 O PRO A 1 0.663 25.412 1.679 1.00 0.00 O
12
+ ATOM 11 CG PRO A 1 1.671 28.390 -0.081 1.00 0.00 C
13
+ ATOM 12 CD PRO A 1 0.281 28.061 -0.545 1.00 0.00 C
14
+ ATOM 13 N TRP A 2 2.597 24.349 0.814 1.00 0.00 N
15
+ ATOM 14 CA TRP A 2 2.586 23.306 1.833 1.00 0.00 C
16
+ ATOM 15 C TRP A 2 3.836 23.380 2.703 1.00 0.00 C
17
+ ATOM 16 CB TRP A 2 2.480 21.922 1.187 1.00 0.00 C
18
+ ATOM 17 O TRP A 2 3.743 23.477 3.928 1.00 0.00 O
19
+ ATOM 18 CG TRP A 2 2.419 20.792 2.171 1.00 0.00 C
20
+ ATOM 19 CD1 TRP A 2 3.359 19.820 2.368 1.00 0.00 C
21
+ ATOM 20 CD2 TRP A 2 1.357 20.516 3.089 1.00 0.00 C
22
+ ATOM 21 CE2 TRP A 2 1.721 19.360 3.814 1.00 0.00 C
23
+ ATOM 22 CE3 TRP A 2 0.132 21.135 3.370 1.00 0.00 C
24
+ ATOM 23 NE1 TRP A 2 2.946 18.956 3.356 1.00 0.00 N
25
+ ATOM 24 CH2 TRP A 2 -0.290 19.436 5.059 1.00 0.00 C
26
+ ATOM 25 CZ2 TRP A 2 0.903 18.810 4.804 1.00 0.00 C
27
+ ATOM 26 CZ3 TRP A 2 -0.682 20.587 4.355 1.00 0.00 C
28
+ ATOM 27 N PHE A 3 4.862 23.579 1.544 1.00 0.00 N
29
+ ATOM 28 CA PHE A 3 6.130 23.261 2.190 1.00 0.00 C
30
+ ATOM 29 C PHE A 3 7.170 24.336 1.900 1.00 0.00 C
31
+ ATOM 30 CB PHE A 3 6.643 21.894 1.726 1.00 0.00 C
32
+ ATOM 31 O PHE A 3 7.701 24.958 2.822 1.00 0.00 O
33
+ ATOM 32 CG PHE A 3 8.107 21.673 1.995 1.00 0.00 C
34
+ ATOM 33 CD1 PHE A 3 8.614 21.776 3.285 1.00 0.00 C
35
+ ATOM 34 CD2 PHE A 3 8.976 21.360 0.958 1.00 0.00 C
36
+ ATOM 35 CE1 PHE A 3 9.969 21.571 3.537 1.00 0.00 C
37
+ ATOM 36 CE2 PHE A 3 10.331 21.154 1.202 1.00 0.00 C
38
+ ATOM 37 CZ PHE A 3 10.825 21.261 2.492 1.00 0.00 C
39
+ TER 38 PHE A 3
40
+ ENDMDL
41
+ END
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1
+ MODEL 0
2
+ ATOM 1 N ALA A 0 -0.820 -0.678 0.059 1.00 0.00 N
3
+ ATOM 2 CA ALA A 0 0.176 0.319 -0.325 1.00 0.00 C
4
+ ATOM 3 C ALA A 0 1.392 0.261 0.595 1.00 0.00 C
5
+ ATOM 4 CB ALA A 0 -0.436 1.718 -0.304 1.00 0.00 C
6
+ ATOM 5 O ALA A 0 1.355 0.771 1.717 1.00 0.00 O
7
+ ATOM 6 N SER A 1 2.333 -0.323 -0.455 1.00 0.00 N
8
+ ATOM 7 CA SER A 1 3.742 -0.313 -0.076 1.00 0.00 C
9
+ ATOM 8 C SER A 1 4.404 1.011 -0.441 1.00 0.00 C
10
+ ATOM 9 CB SER A 1 4.487 -1.467 -0.750 1.00 0.00 C
11
+ ATOM 10 O SER A 1 4.713 1.256 -1.609 1.00 0.00 O
12
+ ATOM 11 OG SER A 1 5.682 -1.771 -0.051 1.00 0.00 O
13
+ ATOM 12 N ARG A 2 4.454 2.108 0.586 1.00 0.00 N
14
+ ATOM 13 CA ARG A 2 5.292 3.303 0.576 1.00 0.00 C
15
+ ATOM 14 C ARG A 2 6.655 3.021 1.200 1.00 0.00 C
16
+ ATOM 15 CB ARG A 2 4.603 4.450 1.317 1.00 0.00 C
17
+ ATOM 16 O ARG A 2 6.765 2.212 2.123 1.00 0.00 O
18
+ ATOM 17 CG ARG A 2 4.443 4.210 2.810 1.00 0.00 C
19
+ ATOM 18 CD ARG A 2 4.367 5.517 3.586 1.00 0.00 C
20
+ ATOM 19 NE ARG A 2 5.575 6.319 3.413 1.00 0.00 N
21
+ ATOM 20 NH1 ARG A 2 5.388 7.415 5.438 1.00 0.00 N
22
+ ATOM 21 NH2 ARG A 2 7.143 7.877 4.037 1.00 0.00 N
23
+ ATOM 22 CZ ARG A 2 6.033 7.202 4.296 1.00 0.00 C
24
+ ATOM 23 N GLU A 3 7.586 3.907 0.492 1.00 0.00 N
25
+ ATOM 24 CA GLU A 3 8.890 4.242 1.058 1.00 0.00 C
26
+ ATOM 25 C GLU A 3 8.783 5.404 2.041 1.00 0.00 C
27
+ ATOM 26 CB GLU A 3 9.886 4.583 -0.053 1.00 0.00 C
28
+ ATOM 27 O GLU A 3 9.595 5.523 2.961 1.00 0.00 O
29
+ ATOM 28 CG GLU A 3 10.085 3.465 -1.066 1.00 0.00 C
30
+ ATOM 29 CD GLU A 3 11.115 2.436 -0.628 1.00 0.00 C
31
+ ATOM 30 OE1 GLU A 3 10.788 1.228 -0.589 1.00 0.00 O
32
+ ATOM 31 OE2 GLU A 3 12.259 2.840 -0.321 1.00 0.00 O
33
+ TER 32 GLU A 3
34
+ ENDMDL
35
+ END
mdgen/workdir/s7base_big48/xtc/ASRE.xtc ADDED
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1
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+ oid sha256:da4bae327830f495aef833467c926d1eaa1f6f71bb3804735fae12b955e0dc05
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+ size 10315088
mdgen/workdir/s7base_big48/xtc/CACS.pdb ADDED
@@ -0,0 +1,27 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 0
2
+ ATOM 1 N CYS A 0 3.239 -1.412 28.257 1.00 0.00 N
3
+ ATOM 2 CA CYS A 0 3.147 -0.265 27.362 1.00 0.00 C
4
+ ATOM 3 C CYS A 0 4.210 -0.336 26.273 1.00 0.00 C
5
+ ATOM 4 CB CYS A 0 3.292 1.040 28.145 1.00 0.00 C
6
+ ATOM 5 O CYS A 0 5.364 -0.670 26.547 1.00 0.00 O
7
+ ATOM 6 SG CYS A 0 2.990 2.521 27.156 1.00 0.00 S
8
+ ATOM 7 N ALA A 1 3.933 0.218 25.531 1.00 0.00 N
9
+ ATOM 8 CA ALA A 1 5.037 0.170 24.575 1.00 0.00 C
10
+ ATOM 9 C ALA A 1 5.977 1.358 24.762 1.00 0.00 C
11
+ ATOM 10 CB ALA A 1 4.503 0.138 23.146 1.00 0.00 C
12
+ ATOM 11 O ALA A 1 5.526 2.491 24.945 1.00 0.00 O
13
+ ATOM 12 N CYS A 2 7.556 0.646 24.375 1.00 0.00 N
14
+ ATOM 13 CA CYS A 2 8.599 1.666 24.375 1.00 0.00 C
15
+ ATOM 14 C CYS A 2 9.149 1.884 22.971 1.00 0.00 C
16
+ ATOM 15 CB CYS A 2 9.734 1.273 25.321 1.00 0.00 C
17
+ ATOM 16 O CYS A 2 9.197 0.951 22.167 1.00 0.00 O
18
+ ATOM 17 SG CYS A 2 9.221 1.113 27.046 1.00 0.00 S
19
+ ATOM 18 N SER A 3 8.942 3.009 22.798 1.00 0.00 N
20
+ ATOM 19 CA SER A 3 9.764 3.544 21.717 1.00 0.00 C
21
+ ATOM 20 C SER A 3 11.197 3.785 22.181 1.00 0.00 C
22
+ ATOM 21 CB SER A 3 9.166 4.846 21.182 1.00 0.00 C
23
+ ATOM 22 O SER A 3 11.435 4.585 23.088 1.00 0.00 O
24
+ ATOM 23 OG SER A 3 7.941 4.599 20.515 1.00 0.00 O
25
+ TER 24 SER A 3
26
+ ENDMDL
27
+ END
mdgen/workdir/s7base_big48/xtc/CACS.xtc ADDED
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1
+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:7b906737cac350bd489e849d47733024f68787173e216dc8c13482e0ec4a2f73
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+ size 8788620
mdgen/workdir/s7base_big48/xtc/CPEE.pdb ADDED
@@ -0,0 +1,35 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 0
2
+ ATOM 1 N CYS A 0 -1.129 24.476 -1.376 1.00 0.00 N
3
+ ATOM 2 CA CYS A 0 -0.641 25.806 -1.029 1.00 0.00 C
4
+ ATOM 3 C CYS A 0 0.697 25.725 -0.305 1.00 0.00 C
5
+ ATOM 4 CB CYS A 0 -1.660 26.539 -0.157 1.00 0.00 C
6
+ ATOM 5 O CYS A 0 1.037 24.687 0.265 1.00 0.00 O
7
+ ATOM 6 SG CYS A 0 -1.837 25.840 1.499 1.00 0.00 S
8
+ ATOM 7 N PRO A 1 1.536 26.923 -0.455 1.00 0.00 N
9
+ ATOM 8 CA PRO A 1 2.998 26.963 -0.371 1.00 0.00 C
10
+ ATOM 9 C PRO A 1 3.525 26.485 0.980 1.00 0.00 C
11
+ ATOM 10 CB PRO A 1 3.323 28.443 -0.590 1.00 0.00 C
12
+ ATOM 11 O PRO A 1 3.018 26.898 2.026 1.00 0.00 O
13
+ ATOM 12 CG PRO A 1 2.065 29.167 -0.234 1.00 0.00 C
14
+ ATOM 13 CD PRO A 1 0.895 28.323 -0.651 1.00 0.00 C
15
+ ATOM 14 N GLU A 2 4.954 25.535 0.751 1.00 0.00 N
16
+ ATOM 15 CA GLU A 2 5.273 25.042 2.088 1.00 0.00 C
17
+ ATOM 16 C GLU A 2 6.778 25.060 2.338 1.00 0.00 C
18
+ ATOM 17 CB GLU A 2 4.724 23.627 2.284 1.00 0.00 C
19
+ ATOM 18 O GLU A 2 7.315 24.161 2.989 1.00 0.00 O
20
+ ATOM 19 CG GLU A 2 3.234 23.582 2.592 1.00 0.00 C
21
+ ATOM 20 CD GLU A 2 2.898 24.046 4.000 1.00 0.00 C
22
+ ATOM 21 OE1 GLU A 2 1.784 24.575 4.215 1.00 0.00 O
23
+ ATOM 22 OE2 GLU A 2 3.756 23.879 4.896 1.00 0.00 O
24
+ ATOM 23 N GLU A 3 7.364 26.074 1.551 1.00 0.00 N
25
+ ATOM 24 CA GLU A 3 8.694 26.611 1.283 1.00 0.00 C
26
+ ATOM 25 C GLU A 3 8.685 28.137 1.287 1.00 0.00 C
27
+ ATOM 26 CB GLU A 3 9.224 26.092 -0.056 1.00 0.00 C
28
+ ATOM 27 O GLU A 3 8.341 28.763 0.282 1.00 0.00 O
29
+ ATOM 28 CG GLU A 3 10.577 26.669 -0.448 1.00 0.00 C
30
+ ATOM 29 CD GLU A 3 11.199 25.978 -1.651 1.00 0.00 C
31
+ ATOM 30 OE1 GLU A 3 10.882 24.793 -1.901 1.00 0.00 O
32
+ ATOM 31 OE2 GLU A 3 12.009 26.627 -2.349 1.00 0.00 O
33
+ TER 32 GLU A 3
34
+ ENDMDL
35
+ END
mdgen/workdir/s7base_big48/xtc/CPEE.xtc ADDED
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1
+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:ced65b6f1976d7a6b96319089b716bbc1d0b95ed94b0f34a46df209ce2cd8156
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+ size 10324736
mdgen/workdir/s7base_big48/xtc/CPYV.pdb ADDED
@@ -0,0 +1,36 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 0
2
+ ATOM 1 N CYS A 0 -0.124 3.819 19.814 1.00 0.00 N
3
+ ATOM 2 CA CYS A 0 0.645 3.865 21.053 1.00 0.00 C
4
+ ATOM 3 C CYS A 0 0.906 2.461 21.585 1.00 0.00 C
5
+ ATOM 4 CB CYS A 0 -0.087 4.693 22.108 1.00 0.00 C
6
+ ATOM 5 O CYS A 0 -0.030 1.741 21.935 1.00 0.00 O
7
+ ATOM 6 SG CYS A 0 0.878 4.978 23.608 1.00 0.00 S
8
+ ATOM 7 N PRO A 1 2.631 2.225 21.316 1.00 0.00 N
9
+ ATOM 8 CA PRO A 1 3.167 1.065 22.033 1.00 0.00 C
10
+ ATOM 9 C PRO A 1 3.570 1.394 23.469 1.00 0.00 C
11
+ ATOM 10 CB PRO A 1 4.389 0.670 21.200 1.00 0.00 C
12
+ ATOM 11 O PRO A 1 3.955 2.529 23.762 1.00 0.00 O
13
+ ATOM 12 CG PRO A 1 5.002 1.967 20.781 1.00 0.00 C
14
+ ATOM 13 CD PRO A 1 3.898 2.929 20.444 1.00 0.00 C
15
+ ATOM 14 N TYR A 2 3.306 0.059 24.203 1.00 0.00 N
16
+ ATOM 15 CA TYR A 2 3.880 -0.130 25.531 1.00 0.00 C
17
+ ATOM 16 C TYR A 2 5.403 -0.111 25.474 1.00 0.00 C
18
+ ATOM 17 CB TYR A 2 3.397 -1.449 26.143 1.00 0.00 C
19
+ ATOM 18 O TYR A 2 6.009 -0.827 24.674 1.00 0.00 O
20
+ ATOM 19 CG TYR A 2 3.974 -1.731 27.509 1.00 0.00 C
21
+ ATOM 20 CD1 TYR A 2 5.269 -2.223 27.651 1.00 0.00 C
22
+ ATOM 21 CD2 TYR A 2 3.225 -1.508 28.659 1.00 0.00 C
23
+ ATOM 22 CE1 TYR A 2 5.805 -2.487 28.908 1.00 0.00 C
24
+ ATOM 23 CE2 TYR A 2 3.750 -1.768 29.921 1.00 0.00 C
25
+ ATOM 24 OH TYR A 2 5.563 -2.515 31.281 1.00 0.00 O
26
+ ATOM 25 CZ TYR A 2 5.039 -2.256 30.035 1.00 0.00 C
27
+ ATOM 26 N VAL A 3 5.928 0.709 26.886 1.00 0.00 N
28
+ ATOM 27 CA VAL A 3 7.214 1.368 27.087 1.00 0.00 C
29
+ ATOM 28 C VAL A 3 8.074 0.542 28.041 1.00 0.00 C
30
+ ATOM 29 CB VAL A 3 7.039 2.802 27.635 1.00 0.00 C
31
+ ATOM 30 O VAL A 3 7.711 0.347 29.203 1.00 0.00 O
32
+ ATOM 31 CG1 VAL A 3 8.374 3.544 27.643 1.00 0.00 C
33
+ ATOM 32 CG2 VAL A 3 6.005 3.565 26.809 1.00 0.00 C
34
+ TER 33 VAL A 3
35
+ ENDMDL
36
+ END
mdgen/workdir/s7base_big48/xtc/CPYV.xtc ADDED
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1
+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:dd258c1f7e37d8764f5a2514db3cc073aa10185e9023a0d6bf8f20bb8eaeb1f8
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+ size 10547296
mdgen/workdir/s7base_big48/xtc/CSYR.pdb ADDED
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1
+ MODEL 0
2
+ ATOM 1 N CYS A 0 -0.222 -3.677 26.480 1.00 0.00 N
3
+ ATOM 2 CA CYS A 0 -0.270 -2.356 27.097 1.00 0.00 C
4
+ ATOM 3 C CYS A 0 0.679 -2.275 28.286 1.00 0.00 C
5
+ ATOM 4 CB CYS A 0 -1.693 -2.025 27.545 1.00 0.00 C
6
+ ATOM 5 O CYS A 0 0.587 -3.079 29.215 1.00 0.00 O
7
+ ATOM 6 SG CYS A 0 -1.815 -0.511 28.523 1.00 0.00 S
8
+ ATOM 7 N SER A 1 1.557 -1.144 27.573 1.00 0.00 N
9
+ ATOM 8 CA SER A 1 2.806 -1.033 28.319 1.00 0.00 C
10
+ ATOM 9 C SER A 1 3.349 0.391 28.279 1.00 0.00 C
11
+ ATOM 10 CB SER A 1 3.851 -2.002 27.764 1.00 0.00 C
12
+ ATOM 11 O SER A 1 3.411 1.008 27.213 1.00 0.00 O
13
+ ATOM 12 OG SER A 1 5.110 -1.789 28.378 1.00 0.00 O
14
+ ATOM 13 N TYR A 2 4.281 0.474 29.512 1.00 0.00 N
15
+ ATOM 14 CA TYR A 2 5.013 1.733 29.592 1.00 0.00 C
16
+ ATOM 15 C TYR A 2 6.391 1.605 28.952 1.00 0.00 C
17
+ ATOM 16 CB TYR A 2 5.155 2.181 31.050 1.00 0.00 C
18
+ ATOM 17 O TYR A 2 6.884 2.549 28.331 1.00 0.00 O
19
+ ATOM 18 CG TYR A 2 5.609 3.612 31.204 1.00 0.00 C
20
+ ATOM 19 CD1 TYR A 2 4.946 4.648 30.550 1.00 0.00 C
21
+ ATOM 20 CD2 TYR A 2 6.702 3.931 32.002 1.00 0.00 C
22
+ ATOM 21 CE1 TYR A 2 5.362 5.968 30.687 1.00 0.00 C
23
+ ATOM 22 CE2 TYR A 2 7.127 5.248 32.147 1.00 0.00 C
24
+ ATOM 23 OH TYR A 2 6.868 7.563 31.626 1.00 0.00 O
25
+ ATOM 24 CZ TYR A 2 6.452 6.258 31.487 1.00 0.00 C
26
+ ATOM 25 N ARG A 3 6.924 0.466 29.454 1.00 0.00 N
27
+ ATOM 26 CA ARG A 3 8.228 0.192 28.860 1.00 0.00 C
28
+ ATOM 27 C ARG A 3 8.405 -1.298 28.589 1.00 0.00 C
29
+ ATOM 28 CB ARG A 3 9.350 0.696 29.771 1.00 0.00 C
30
+ ATOM 29 O ARG A 3 8.956 -2.024 29.419 1.00 0.00 O
31
+ ATOM 30 CG ARG A 3 10.678 0.899 29.058 1.00 0.00 C
32
+ ATOM 31 CD ARG A 3 10.542 1.843 27.871 1.00 0.00 C
33
+ ATOM 32 NE ARG A 3 11.814 2.025 27.179 1.00 0.00 N
34
+ ATOM 33 NH1 ARG A 3 11.285 4.103 26.318 1.00 0.00 N
35
+ ATOM 34 NH2 ARG A 3 13.324 3.157 25.869 1.00 0.00 N
36
+ ATOM 35 CZ ARG A 3 12.138 3.094 26.457 1.00 0.00 C
37
+ TER 36 ARG A 3
38
+ ENDMDL
39
+ END
mdgen/workdir/s7base_big48/xtc/CSYR.xtc ADDED
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+ version https://git-lfs.github.com/spec/v1
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+ size 11108252
mdgen/workdir/s7base_big48/xtc/DLCG.pdb ADDED
@@ -0,0 +1,30 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 0
2
+ ATOM 1 N ASP A 0 0.082 -0.316 27.088 1.00 0.00 N
3
+ ATOM 2 CA ASP A 0 0.292 0.245 25.758 1.00 0.00 C
4
+ ATOM 3 C ASP A 0 1.781 0.347 25.434 1.00 0.00 C
5
+ ATOM 4 CB ASP A 0 -0.365 1.623 25.646 1.00 0.00 C
6
+ ATOM 5 O ASP A 0 2.621 0.323 26.336 1.00 0.00 O
7
+ ATOM 6 CG ASP A 0 0.274 2.660 26.552 1.00 0.00 C
8
+ ATOM 7 OD1 ASP A 0 1.083 2.289 27.429 1.00 0.00 O
9
+ ATOM 8 OD2 ASP A 0 -0.036 3.860 26.388 1.00 0.00 O
10
+ ATOM 9 N LEU A 1 2.002 0.378 24.088 1.00 0.00 N
11
+ ATOM 10 CA LEU A 1 3.284 0.845 23.571 1.00 0.00 C
12
+ ATOM 11 C LEU A 1 3.588 2.255 24.065 1.00 0.00 C
13
+ ATOM 12 CB LEU A 1 3.288 0.816 22.041 1.00 0.00 C
14
+ ATOM 13 O LEU A 1 3.387 3.229 23.337 1.00 0.00 O
15
+ ATOM 14 CG LEU A 1 4.565 1.306 21.356 1.00 0.00 C
16
+ ATOM 15 CD1 LEU A 1 5.794 0.797 22.102 1.00 0.00 C
17
+ ATOM 16 CD2 LEU A 1 4.595 0.861 19.898 1.00 0.00 C
18
+ ATOM 17 N CYS A 2 4.361 2.448 25.344 1.00 0.00 N
19
+ ATOM 18 CA CYS A 2 4.702 3.811 25.737 1.00 0.00 C
20
+ ATOM 19 C CYS A 2 6.069 3.860 26.408 1.00 0.00 C
21
+ ATOM 20 CB CYS A 2 3.640 4.379 26.678 1.00 0.00 C
22
+ ATOM 21 O CYS A 2 6.467 2.911 27.086 1.00 0.00 O
23
+ ATOM 22 SG CYS A 2 3.382 6.157 26.497 1.00 0.00 S
24
+ ATOM 23 N GLY A 3 6.566 5.205 26.053 1.00 0.00 N
25
+ ATOM 24 CA GLY A 3 8.010 5.342 25.946 1.00 0.00 C
26
+ ATOM 25 C GLY A 3 8.473 6.787 25.938 1.00 0.00 C
27
+ ATOM 26 O GLY A 3 8.307 7.492 24.941 1.00 0.00 O
28
+ TER 27 GLY A 3
29
+ ENDMDL
30
+ END
mdgen/workdir/s7base_big48/xtc/DLCG.xtc ADDED
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1
+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:672bc1872162edc5ff08228693e1574016189ec588c76519620d63d2f40cd06d
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+ size 9356780
mdgen/workdir/s7base_big48/xtc/DQKV.pdb ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 0
2
+ ATOM 1 N ASP A 0 0.622 -1.977 27.764 1.00 0.00 N
3
+ ATOM 2 CA ASP A 0 1.508 -1.391 26.763 1.00 0.00 C
4
+ ATOM 3 C ASP A 0 2.685 -0.675 27.423 1.00 0.00 C
5
+ ATOM 4 CB ASP A 0 0.737 -0.420 25.866 1.00 0.00 C
6
+ ATOM 5 O ASP A 0 2.617 -0.313 28.599 1.00 0.00 O
7
+ ATOM 6 CG ASP A 0 -0.127 -1.124 24.835 1.00 0.00 C
8
+ ATOM 7 OD1 ASP A 0 -0.006 -2.358 24.678 1.00 0.00 O
9
+ ATOM 8 OD2 ASP A 0 -0.935 -0.438 24.172 1.00 0.00 O
10
+ ATOM 9 N GLN A 1 4.061 -1.117 26.909 1.00 0.00 N
11
+ ATOM 10 CA GLN A 1 5.282 -0.497 27.414 1.00 0.00 C
12
+ ATOM 11 C GLN A 1 5.477 0.895 26.820 1.00 0.00 C
13
+ ATOM 12 CB GLN A 1 6.497 -1.374 27.107 1.00 0.00 C
14
+ ATOM 13 O GLN A 1 5.011 1.175 25.713 1.00 0.00 O
15
+ ATOM 14 CG GLN A 1 6.655 -2.557 28.052 1.00 0.00 C
16
+ ATOM 15 CD GLN A 1 8.031 -3.191 27.972 1.00 0.00 C
17
+ ATOM 16 NE2 GLN A 1 8.821 -3.029 29.028 1.00 0.00 N
18
+ ATOM 17 OE1 GLN A 1 8.381 -3.823 26.970 1.00 0.00 O
19
+ ATOM 18 N LYS A 2 5.956 1.885 27.329 1.00 0.00 N
20
+ ATOM 19 CA LYS A 2 6.153 3.332 27.330 1.00 0.00 C
21
+ ATOM 20 C LYS A 2 7.182 3.747 26.282 1.00 0.00 C
22
+ ATOM 21 CB LYS A 2 6.589 3.814 28.714 1.00 0.00 C
23
+ ATOM 22 O LYS A 2 8.385 3.752 26.554 1.00 0.00 O
24
+ ATOM 23 CG LYS A 2 6.277 5.279 28.986 1.00 0.00 C
25
+ ATOM 24 CD LYS A 2 7.147 5.837 30.104 1.00 0.00 C
26
+ ATOM 25 CE LYS A 2 8.586 6.038 29.647 1.00 0.00 C
27
+ ATOM 26 NZ LYS A 2 9.388 6.792 30.657 1.00 0.00 N
28
+ ATOM 27 N VAL A 3 6.411 3.871 25.017 1.00 0.00 N
29
+ ATOM 28 CA VAL A 3 7.046 4.043 23.715 1.00 0.00 C
30
+ ATOM 29 C VAL A 3 7.381 5.516 23.493 1.00 0.00 C
31
+ ATOM 30 CB VAL A 3 6.146 3.522 22.572 1.00 0.00 C
32
+ ATOM 31 O VAL A 3 6.485 6.339 23.293 1.00 0.00 O
33
+ ATOM 32 CG1 VAL A 3 6.982 3.182 21.339 1.00 0.00 C
34
+ ATOM 33 CG2 VAL A 3 5.349 2.304 23.034 1.00 0.00 C
35
+ TER 34 VAL A 3
36
+ ENDMDL
37
+ END
mdgen/workdir/s7base_big48/xtc/DQKV.xtc ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:ebcde973b28d5f4f624565afe4128fd0c74b9240651b0a6434b39cf9c427f0d6
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+ size 10677724
mdgen/workdir/s7base_big48/xtc/EDQK.pdb ADDED
@@ -0,0 +1,39 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 0
2
+ ATOM 1 N GLU A 0 0.088 1.207 30.535 1.00 0.00 N
3
+ ATOM 2 CA GLU A 0 0.641 2.032 29.465 1.00 0.00 C
4
+ ATOM 3 C GLU A 0 2.158 1.889 29.386 1.00 0.00 C
5
+ ATOM 4 CB GLU A 0 0.260 3.501 29.666 1.00 0.00 C
6
+ ATOM 5 O GLU A 0 2.871 2.266 30.319 1.00 0.00 O
7
+ ATOM 6 CG GLU A 0 -0.020 4.247 28.370 1.00 0.00 C
8
+ ATOM 7 CD GLU A 0 -1.293 3.788 27.676 1.00 0.00 C
9
+ ATOM 8 OE1 GLU A 0 -1.265 2.746 26.984 1.00 0.00 O
10
+ ATOM 9 OE2 GLU A 0 -2.326 4.478 27.826 1.00 0.00 O
11
+ ATOM 10 N ASP A 1 2.897 1.266 28.342 1.00 0.00 N
12
+ ATOM 11 CA ASP A 1 4.266 0.912 28.702 1.00 0.00 C
13
+ ATOM 12 C ASP A 1 5.229 2.055 28.389 1.00 0.00 C
14
+ ATOM 13 CB ASP A 1 4.702 -0.359 27.970 1.00 0.00 C
15
+ ATOM 14 O ASP A 1 4.984 2.848 27.478 1.00 0.00 O
16
+ ATOM 15 CG ASP A 1 3.664 -1.466 28.034 1.00 0.00 C
17
+ ATOM 16 OD1 ASP A 1 2.927 -1.554 29.039 1.00 0.00 O
18
+ ATOM 17 OD2 ASP A 1 3.584 -2.258 27.070 1.00 0.00 O
19
+ ATOM 18 N GLN A 2 6.476 2.061 29.144 1.00 0.00 N
20
+ ATOM 19 CA GLN A 2 7.667 2.857 28.871 1.00 0.00 C
21
+ ATOM 20 C GLN A 2 8.253 2.518 27.503 1.00 0.00 C
22
+ ATOM 21 CB GLN A 2 8.719 2.643 29.960 1.00 0.00 C
23
+ ATOM 22 O GLN A 2 8.019 1.430 26.974 1.00 0.00 O
24
+ ATOM 23 CG GLN A 2 8.190 2.844 31.374 1.00 0.00 C
25
+ ATOM 24 CD GLN A 2 7.573 4.214 31.580 1.00 0.00 C
26
+ ATOM 25 NE2 GLN A 2 7.832 4.814 32.737 1.00 0.00 N
27
+ ATOM 26 OE1 GLN A 2 6.869 4.731 30.706 1.00 0.00 O
28
+ ATOM 27 N LYS A 3 8.753 3.870 26.714 1.00 0.00 N
29
+ ATOM 28 CA LYS A 3 8.980 4.056 25.284 1.00 0.00 C
30
+ ATOM 29 C LYS A 3 10.448 4.353 24.994 1.00 0.00 C
31
+ ATOM 30 CB LYS A 3 8.100 5.183 24.742 1.00 0.00 C
32
+ ATOM 31 O LYS A 3 10.972 5.387 25.414 1.00 0.00 O
33
+ ATOM 32 CG LYS A 3 7.393 4.845 23.438 1.00 0.00 C
34
+ ATOM 33 CD LYS A 3 6.305 5.860 23.112 1.00 0.00 C
35
+ ATOM 34 CE LYS A 3 5.803 5.703 21.683 1.00 0.00 C
36
+ ATOM 35 NZ LYS A 3 4.714 6.676 21.368 1.00 0.00 N
37
+ TER 36 LYS A 3
38
+ ENDMDL
39
+ END
mdgen/workdir/s7base_big48/xtc/EDQK.xtc ADDED
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