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Updating Screening Example
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@gandrianov
gandrianov committed Jun 2, 2021
1 parent 563620f commit 999a211
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Showing 6 changed files with 53 additions and 4,894 deletions.
23 changes: 0 additions & 23 deletions ...eening/R2_101115526v0_1__3BLQ_protein.pdb → examples/Screening/CDK9.pdb
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Expand Up @@ -4839,26 +4839,3 @@ ATOM 4838 1HZ LYS A 325 70.679 -6.002 -0.845 1.00 0.00 A H
ATOM 4839 2HZ LYS A 325 71.345 -7.463 -0.466 1.00 0.00 A H
ATOM 4840 3HZ LYS A 325 71.333 -6.942 -2.031 1.00 0.00 A H
TER
HETATM 1 C1 LG1 X 1 57.466 -19.428 -10.739 1.00 0.00
HETATM 2 C2 LG1 X 1 56.708 -19.832 -12.997 1.00 0.00
HETATM 3 C3 LG1 X 1 57.165 -18.073 -10.880 1.00 0.00
HETATM 4 C4 LG1 X 1 56.406 -18.478 -13.138 1.00 0.00
HETATM 5 C5 LG1 X 1 52.826 -15.065 -12.972 1.00 0.00
HETATM 6 C6 LG1 X 1 57.238 -20.307 -11.797 1.00 0.00
HETATM 7 C7 LG1 X 1 56.635 -17.598 -12.080 1.00 0.00
HETATM 8 C8 LG1 X 1 53.667 -13.976 -12.869 1.00 0.00
HETATM 9 C9 LG1 X 1 55.133 -15.562 -12.491 1.00 0.00
HETATM 10 N1 LG1 X 1 56.556 -22.306 -11.209 1.00 0.00
HETATM 11 N2 LG1 X 1 54.990 -14.260 -12.593 1.00 0.00
HETATM 12 N3 LG1 X 1 57.542 -21.665 -11.656 1.00 0.00
HETATM 13 N4 LG1 X 1 53.261 -12.693 -13.022 1.00 0.00
HETATM 14 N5 LG1 X 1 56.312 -16.184 -12.223 1.00 0.00
HETATM 15 S1 LG1 X 1 53.719 -16.507 -12.716 1.00 0.00
HETATM 16 H1 LG1 X 1 57.881 -19.789 -9.802 1.00 0.00
HETATM 17 H2 LG1 X 1 56.527 -20.511 -13.827 1.00 0.00
HETATM 18 H3 LG1 X 1 57.349 -17.396 -10.050 1.00 0.00
HETATM 19 H4 LG1 X 1 55.994 -18.119 -14.078 1.00 0.00
HETATM 20 H5 LG1 X 1 51.765 -15.089 -13.178 1.00 0.00
HETATM 21 H6 LG1 X 1 53.927 -11.939 -12.935 1.00 0.00
HETATM 22 H7 LG1 X 1 52.292 -12.490 -13.224 1.00 0.00
HETATM 23 H8 LG1 X 1 57.152 -15.639 -12.089 1.00 0.00
0 examples/Screening/R1_101155478v0_4_0.params → examples/Screening/R1.params
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File renamed without changes.
30 changes: 30 additions & 0 deletions examples/Screening/R1.pdb
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Original file line number Diff line number Diff line change
@@ -0,0 +1,30 @@
HETATM 1 C1 LG1 X 1 49.261 -18.165 -14.110 1.00 0.00
HETATM 2 C2 LG1 X 1 49.707 -18.461 -15.398 1.00 0.00
HETATM 3 C3 LG1 X 1 51.239 -16.596 -15.296 1.00 0.00
HETATM 4 C4 LG1 X 1 50.793 -16.299 -14.008 1.00 0.00
HETATM 5 C5 LG1 X 1 49.803 -17.084 -13.415 1.00 0.00
HETATM 6 C6 LG1 X 1 50.697 -17.677 -15.990 1.00 0.00
HETATM 7 C7 LG1 X 1 52.831 -15.082 -12.989 1.00 0.00
HETATM 8 C8 LG1 X 1 53.660 -13.988 -12.856 1.00 0.00
HETATM 9 C9 LG1 X 1 55.134 -15.566 -12.473 1.00 0.00
HETATM 10 C10 LG1 X 1 51.373 -15.167 -13.299 1.00 0.00
HETATM 11 C11 LG1 X 1 50.068 -17.464 -11.140 1.00 0.00
HETATM 12 C12 LG1 X 1 49.499 -17.099 -9.801 1.00 0.00
HETATM 13 N1 LG1 X 1 54.981 -14.264 -12.559 1.00 0.00
HETATM 14 N2 LG1 X 1 53.246 -12.706 -12.997 1.00 0.00
HETATM 15 N3 LG1 X 1 56.313 -16.182 -12.193 1.00 0.00
HETATM 16 O1 LG1 X 1 50.655 -14.228 -12.930 1.00 0.00
HETATM 17 O2 LG1 X 1 51.014 -18.222 -11.303 1.00 0.00
HETATM 18 O3 LG1 X 1 49.354 -16.811 -12.158 1.00 0.00
HETATM 19 F1 LG1 X 1 51.127 -17.964 -17.226 1.00 0.00
HETATM 20 S1 LG1 X 1 53.732 -16.520 -12.738 1.00 0.00
HETATM 21 H1 LG1 X 1 48.489 -18.780 -13.654 1.00 0.00
HETATM 22 H2 LG1 X 1 49.285 -19.303 -15.939 1.00 0.00
HETATM 23 H3 LG1 X 1 52.011 -15.993 -15.767 1.00 0.00
HETATM 24 H4 LG1 X 1 50.006 -16.214 -9.411 1.00 0.00
HETATM 25 H5 LG1 X 1 49.657 -17.927 -9.103 1.00 0.00
HETATM 26 H6 LG1 X 1 48.424 -16.921 -9.891 1.00 0.00
HETATM 27 H7 LG1 X 1 52.281 -12.473 -13.263 1.00 0.00
HETATM 28 H8 LG1 X 1 53.900 -11.914 -12.938 1.00 0.00
HETATM 29 H9 LG1 X 1 57.183 -15.652 -12.075 1.00 0.00
HETATM 30 H10 LG1 X 1 56.397 -17.205 -12.182 1.00 0.00
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