/usr/share/autodock/Tests/1pgp_ligNOH.pdbqt is in autodock-test 4.2.6-5.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 | REMARK 11 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C1_7317 and C2_7318
REMARK 2 A between atoms: C4_7322 and O5_7335
REMARK 3 A between atoms: O7_7339 and P1_7340
REMARK 4 A between atoms: C4_7322 and C5_7324
REMARK 5 A between atoms: C3_7320 and C4_7322
REMARK 6 A between atoms: C2_7318 and C3_7320
REMARK 7 A between atoms: C5_7324 and C6_7326
REMARK 8 A between atoms: C2_7318 and O3_7331
REMARK 9 A between atoms: C3_7320 and O4_7333
REMARK 10 A between atoms: C5_7324 and O6_7337
REMARK 11 A between atoms: C6_7326 and O7_7339
REMARK RMS_REF 0.6600
ROOT
ATOM 1 C4 PGP 1 22.894 28.598 40.259 1.00 30.80 0.180 C
ENDROOT
BRANCH 1 2
ATOM 2 C3 PGP 1 21.922 27.809 39.260 1.00 30.93 0.188 C
BRANCH 2 3
ATOM 3 C2 PGP 1 20.328 27.813 39.443 1.00 35.22 0.250 C
BRANCH 3 4
ATOM 4 O3 PGP 1 19.999 27.345 40.750 1.00 40.31 -0.382 OA
ENDBRANCH 3 4
BRANCH 3 5
ATOM 5 C1 PGP 1 19.701 29.203 39.198 1.00 35.87 0.205 C
ATOM 6 O2 PGP 1 18.498 29.386 39.417 1.00 37.45 -0.646 OA
ATOM 7 O1 PGP 1 20.399 30.200 38.707 1.00 36.75 -0.646 OA
ENDBRANCH 3 5
ENDBRANCH 2 3
BRANCH 2 8
ATOM 8 O4 PGP 1 22.087 28.265 37.936 1.00 33.78 -0.390 OA
ENDBRANCH 2 8
ENDBRANCH 1 2
BRANCH 1 9
ATOM 9 O5 PGP 1 22.804 30.023 40.224 1.00 30.90 -0.390 OA
ENDBRANCH 1 9
BRANCH 1 10
ATOM 10 C5 PGP 1 24.464 28.252 40.029 1.00 29.83 0.173 C
BRANCH 10 11
ATOM 11 O6 PGP 1 25.163 28.259 41.267 1.00 26.30 -0.391 OA
ENDBRANCH 10 11
BRANCH 10 12
ATOM 12 C6 PGP 1 25.350 29.132 39.061 1.00 33.11 0.217 C
BRANCH 12 13
ATOM 13 O7 PGP 1 25.797 30.509 39.509 1.00 32.60 -0.405 OA
BRANCH 13 14
ATOM 14 P1 PGP 1 27.362 30.851 39.818 1.00 28.88 0.422 P
ATOM 15 O8 PGP 1 27.636 30.201 41.167 1.00 30.33 -0.742 OA
ATOM 16 O9 PGP 1 27.639 32.300 40.093 1.00 26.26 -0.742 OA
ATOM 17 O10 PGP 1 28.360 30.259 38.733 1.00 30.04 -0.742 OA
ENDBRANCH 13 14
ENDBRANCH 12 13
ENDBRANCH 10 12
ENDBRANCH 1 10
TORSDOF 7
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