/usr/share/autodock/Tests/1pgp_lig_32tors.pdbqt is in autodock-test 4.2.6-3.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 | REMARK 32 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
ATOM 5 HO3 PGP 1 19.598 28.087 41.193 1.00 0.00 0.210 HD
ENDBRANCH 3 4
BRANCH 3 6
ATOM 6 C1 PGP 1 19.701 29.203 39.198 1.00 35.87 0.205 C
ATOM 7 O2 PGP 1 18.498 29.386 39.417 1.00 37.45 -0.646 OA
ATOM 8 O1 PGP 1 20.399 30.200 38.707 1.00 36.75 -0.646 OA
ENDBRANCH 3 6
ENDBRANCH 2 3
BRANCH 2 9
ATOM 9 O4 PGP 1 22.087 28.265 37.936 1.00 33.78 -0.390 OA
ATOM 10 HO4 PGP 1 22.065 29.222 38.002 1.00 0.00 0.210 HD
ENDBRANCH 2 9
ENDBRANCH 1 2
BRANCH 1 11
ATOM 11 O5 PGP 1 22.804 30.023 40.224 1.00 30.90 -0.390 OA
ATOM 12 HO5 PGP 1 23.534 30.396 40.714 1.00 0.00 0.210 HD
ENDBRANCH 1 11
BRANCH 1 13
ATOM 13 C5 PGP 1 24.464 28.252 40.029 1.00 29.83 0.173 C
BRANCH 13 14
ATOM 14 O6 PGP 1 25.163 28.259 41.267 1.00 26.30 -0.391 OA
ATOM 15 H6 PGP 1 25.947 28.806 41.185 1.00 0.00 0.210 HD
ENDBRANCH 13 14
BRANCH 13 16
ATOM 16 C6 PGP 1 25.350 29.132 39.061 1.00 33.11 0.217 C
BRANCH 16 17
ATOM 17 O7 PGP 1 25.797 30.509 39.509 1.00 32.60 -0.405 OA
BRANCH 17 18
ATOM 18 P1 PGP 1 27.362 30.851 39.818 1.00 28.88 0.422 P
ATOM 19 O8 PGP 1 27.636 30.201 41.167 1.00 30.33 -0.742 OA
ATOM 20 O9 PGP 1 27.639 32.300 40.093 1.00 26.26 -0.742 OA
ATOM 21 O10 PGP 1 28.360 30.259 38.733 1.00 30.04 -0.742 OA
ENDBRANCH 17 18
ENDBRANCH 16 17
ENDBRANCH 13 16
ENDBRANCH 1 13
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
ATOM 5 HO3 PGP 1 19.598 28.087 41.193 1.00 0.00 0.210 HD
ENDBRANCH 3 4
BRANCH 3 6
ATOM 6 C1 PGP 1 19.701 29.203 39.198 1.00 35.87 0.205 C
ATOM 7 O2 PGP 1 18.498 29.386 39.417 1.00 37.45 -0.646 OA
ATOM 8 O1 PGP 1 20.399 30.200 38.707 1.00 36.75 -0.646 OA
ENDBRANCH 3 6
ENDBRANCH 2 3
BRANCH 2 9
ATOM 9 O4 PGP 1 22.087 28.265 37.936 1.00 33.78 -0.390 OA
ATOM 10 HO4 PGP 1 22.065 29.222 38.002 1.00 0.00 0.210 HD
ENDBRANCH 2 9
ENDBRANCH 1 2
BRANCH 1 11
ATOM 11 O5 PGP 1 22.804 30.023 40.224 1.00 30.90 -0.390 OA
ATOM 12 HO5 PGP 1 23.534 30.396 40.714 1.00 0.00 0.210 HD
ENDBRANCH 1 11
BRANCH 1 13
ATOM 13 C5 PGP 1 24.464 28.252 40.029 1.00 29.83 0.173 C
BRANCH 13 14
ATOM 14 O6 PGP 1 25.163 28.259 41.267 1.00 26.30 -0.391 OA
ATOM 15 H6 PGP 1 25.947 28.806 41.185 1.00 0.00 0.210 HD
ENDBRANCH 13 14
BRANCH 13 16
ATOM 16 C6 PGP 1 25.350 29.132 39.061 1.00 33.11 0.217 C
BRANCH 16 17
ATOM 17 O7 PGP 1 25.797 30.509 39.509 1.00 32.60 -0.405 OA
BRANCH 17 18
ATOM 18 P1 PGP 1 27.362 30.851 39.818 1.00 28.88 0.422 P
ATOM 19 O8 PGP 1 27.636 30.201 41.167 1.00 30.33 -0.742 OA
ATOM 20 O9 PGP 1 27.639 32.300 40.093 1.00 26.26 -0.742 OA
ATOM 21 O10 PGP 1 28.360 30.259 38.733 1.00 30.04 -0.742 OA
ENDBRANCH 17 18
ENDBRANCH 16 17
ENDBRANCH 13 16
ENDBRANCH 1 13
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
ATOM 5 HO3 PGP 1 19.598 28.087 41.193 1.00 0.00 0.210 HD
ENDBRANCH 3 4
BRANCH 3 6
ATOM 6 C1 PGP 1 19.701 29.203 39.198 1.00 35.87 0.205 C
ATOM 7 O2 PGP 1 18.498 29.386 39.417 1.00 37.45 -0.646 OA
ATOM 8 O1 PGP 1 20.399 30.200 38.707 1.00 36.75 -0.646 OA
ENDBRANCH 3 6
ENDBRANCH 2 3
BRANCH 2 9
ATOM 9 O4 PGP 1 22.087 28.265 37.936 1.00 33.78 -0.390 OA
ATOM 10 HO4 PGP 1 22.065 29.222 38.002 1.00 0.00 0.210 HD
ENDBRANCH 2 9
ENDBRANCH 1 2
BRANCH 1 11
ATOM 11 O5 PGP 1 22.804 30.023 40.224 1.00 30.90 -0.390 OA
ATOM 12 HO5 PGP 1 23.534 30.396 40.714 1.00 0.00 0.210 HD
ENDBRANCH 1 11
BRANCH 1 13
ATOM 13 C5 PGP 1 24.464 28.252 40.029 1.00 29.83 0.173 C
ATOM 14 O6 PGP 1 25.163 28.259 41.267 1.00 26.30 -0.391 OA
ATOM 15 H6 PGP 1 25.947 28.806 41.185 1.00 0.00 0.210 HD
BRANCH 13 16
ATOM 16 C6 PGP 1 25.350 29.132 39.061 1.00 33.11 0.217 C
BRANCH 16 17
ATOM 17 O7 PGP 1 25.797 30.509 39.509 1.00 32.60 -0.405 OA
BRANCH 17 18
ATOM 18 P1 PGP 1 27.362 30.851 39.818 1.00 28.88 0.422 P
ATOM 19 O8 PGP 1 27.636 30.201 41.167 1.00 30.33 -0.742 OA
ATOM 20 O9 PGP 1 27.639 32.300 40.093 1.00 26.26 -0.742 OA
ATOM 21 O10 PGP 1 28.360 30.259 38.733 1.00 30.04 -0.742 OA
ENDBRANCH 17 18
ENDBRANCH 16 17
ENDBRANCH 13 16
ENDBRANCH 1 13
TORSDOF 7
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