/usr/share/autogrid/Tests/hsg1_sm.pdbqt is in autogrid-test 4.2.5.1-3ubuntu1.
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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 | REMARK 4 XXXX COMPLIES WITH FORMAT V. 2.0, 15-APR-1996
ATOM 1 N LEU A 23 -5.381 -0.564 -13.094 1.00125.58 -0.520 NA
ATOM 2 HN LEU A 23 -5.706 0.272 -12.609 1.00100.00 0.248 HD
ATOM 3 CA LEU A 23 -4.020 -1.020 -12.841 1.00125.08 0.204 C
ATOM 4 C LEU A 23 -3.941 -1.718 -11.473 1.00123.67 0.526 C
ATOM 5 O LEU A 23 -4.401 -1.178 -10.473 1.00125.94 -0.500 OA
ATOM 6 CB LEU A 23 -3.115 0.206 -12.862 1.00127.31 0.016 C
ATOM 7 CG LEU A 23 -1.629 -0.015 -12.771 1.00127.99 0.054 C
ATOM 8 CD1 LEU A 23 -1.129 -0.547 -14.097 1.00129.29 -0.014 C
ATOM 9 CD2 LEU A 23 -1.000 1.313 -12.416 1.00131.05 -0.014 C
ATOM 10 N ASP A 25 -1.883 -2.413 -8.592 1.00118.83 -0.520 NA
ATOM 11 HN ASP A 25 -2.760 -2.392 -8.071 1.00110.00 0.248 HD
ATOM 12 CA ASP A 25 -0.777 -1.596 -8.154 1.00 18.91 0.246 C
ATOM 13 C ASP A 25 -0.416 -1.957 -6.716 1.00 16.83 0.526 C
ATOM 14 O ASP A 25 -0.981 -1.434 -5.771 1.00 17.64 -0.500 OA
ATOM 15 CB ASP A 25 -1.211 -0.127 -8.283 1.00 16.55 -0.208 C
ATOM 16 CG ASP A 25 -0.106 0.854 -8.021 1.00 21.74 0.620 C
ATOM 17 OD1 ASP A 25 0.979 0.470 -7.549 1.00 22.87 -0.706 OA
ATOM 18 OD2 ASP A 25 -0.351 2.041 -8.239 1.00 24.00 -0.706 OA
ATOM 19 N THR A 26 0.596 -2.784 -6.542 1.00 15.44 -0.520 N
ATOM 20 HN THR A 26 1.090 -3.161 -7.351 1.00 0.00 0.248 HD
ATOM 21 CA THR A 26 1.006 -3.157 -5.206 1.00 15.16 0.268 C
ATOM 22 C THR A 26 1.662 -2.019 -4.450 1.00 15.12 0.526 C
ATOM 23 O THR A 26 1.899 -2.133 -3.231 1.00 12.07 -0.500 OA
ATOM 24 CB THR A 26 1.973 -4.286 -5.261 1.00 17.69 0.211 C
ATOM 25 OG1 THR A 26 3.132 -3.852 -5.957 1.00 16.60 -0.550 OA
ATOM 26 HG1 THR A 26 3.750 -4.573 -5.992 1.00 0.00 0.310 HD
ATOM 27 CG2 THR A 26 1.372 -5.474 -6.008 1.00 13.90 0.007 C
ATOM 28 N GLY A 27 1.955 -0.915 -5.149 1.00 17.61 -0.520 N
ATOM 29 HN GLY A 27 1.736 -0.861 -6.144 1.00 0.00 0.248 HD
ATOM 30 CA GLY A 27 2.587 0.203 -4.475 1.00 14.06 0.246 C
ATOM 31 C GLY A 27 1.563 1.163 -3.916 1.00 13.84 0.526 C
ATOM 32 O GLY A 27 1.912 2.065 -3.156 1.00 14.08 -0.500 OA
ATOM 33 N ALA A 28 0.315 1.043 -4.350 1.00 12.94 -0.520 N
ATOM 34 HN ALA A 28 0.107 0.346 -5.065 1.00 0.00 0.248 HD
ATOM 35 CA ALA A 28 -0.778 1.879 -3.837 1.00 13.20 0.215 C
ATOM 36 C ALA A 28 -1.450 1.296 -2.577 1.00 17.23 0.526 C
ATOM 37 O ALA A 28 -1.906 0.132 -2.580 1.00 15.43 -0.500 OA
ATOM 38 CB ALA A 28 -1.824 2.037 -4.923 1.00 12.92 0.031 C
ATOM 39 N ASP A 29 -1.556 2.114 -1.529 1.00 17.65 -0.520 N
ATOM 40 HN ASP A 29 -1.110 3.030 -1.571 1.00 0.00 0.248 HD
ATOM 41 CA ASP A 29 -2.293 1.738 -0.318 1.00 19.68 0.246 C
ATOM 42 C ASP A 29 -3.786 1.694 -0.550 1.00 21.65 0.526 C
ATOM 43 O ASP A 29 -4.466 0.833 -0.001 1.00 26.39 -0.500 OA
ATOM 44 CB ASP A 29 -2.034 2.720 0.822 1.00 18.61 -0.208 C
ATOM 45 CG ASP A 29 -0.592 2.733 1.269 1.00 23.38 0.620 C
ATOM 46 OD1 ASP A 29 0.143 1.751 1.012 1.00 23.84 -0.706 OA
ATOM 47 OD2 ASP A 29 -0.197 3.737 1.910 1.00 24.58 -0.706 OA
ATOM 48 N GLY A 48 -1.303 11.359 -1.289 1.00 23.56 -0.520 NA
ATOM 49 HN GLY A 48 -1.248 10.622 -0.586 1.00 0.00 0.248 HD
ATOM 50 CA GLY A 48 -0.078 11.811 -1.937 1.00 28.25 0.246 C
ATOM 51 C GLY A 48 0.569 10.786 -2.846 1.00 30.81 0.526 C
ATOM 52 O GLY A 48 0.631 9.593 -2.517 1.00 30.06 -0.500 OA
ATOM 53 N GLY A 49 0.833 11.199 -4.078 1.00 31.96 -0.520 N
ATOM 54 HN GLY A 49 0.534 12.128 -4.375 1.00 0.00 0.248 HD
ATOM 55 CA GLY A 49 1.543 10.342 -5.006 1.00 33.92 0.246 C
ATOM 56 C GLY A 49 2.992 10.769 -5.103 1.00 37.71 0.526 C
ATOM 57 O GLY A 49 3.578 11.278 -4.132 1.00 36.71 -0.500 OA
ATOM 58 N ILE A 50 3.514 10.621 -6.317 1.00 39.37 -0.520 N
ATOM 59 HN ILE A 50 2.888 10.300 -7.055 1.00 0.00 0.248 HD
ATOM 60 CA ILE A 50 4.902 10.876 -6.689 1.00 40.56 0.199 C
ATOM 61 C ILE A 50 5.119 12.397 -6.896 1.00 39.02 0.526 C
ATOM 62 O ILE A 50 6.104 12.964 -6.422 1.00 40.72 -0.500 OA
ATOM 63 CB ILE A 50 5.216 10.012 -7.969 1.00 40.75 0.030 C
ATOM 64 CG1 ILE A 50 6.149 8.860 -7.604 1.00 39.18 0.017 C
ATOM 65 CG2 ILE A 50 5.737 10.857 -9.100 1.00 42.58 0.001 C
ATOM 66 CD1 ILE A 50 7.398 9.279 -7.019 1.00 39.03 -0.001 C
ATOM 67 N ILE A 84 -6.661 2.805 -10.507 1.00 19.46 -0.520 NA
ATOM 68 HN ILE A 84 -7.401 3.320 -10.030 1.00 0.00 0.248 HD
ATOM 69 CA ILE A 84 -5.647 2.094 -9.717 1.00 18.70 0.199 C
ATOM 70 C ILE A 84 -6.308 1.236 -8.622 1.00 15.24 0.526 C
ATOM 71 O ILE A 84 -7.100 1.732 -7.786 1.00 16.01 -0.500 OA
ATOM 72 CB ILE A 84 -4.642 3.105 -9.043 1.00 18.01 0.030 C
ATOM 73 CG1 ILE A 84 -3.723 3.679 -10.090 1.00 21.46 0.017 C
ATOM 74 CG2 ILE A 84 -3.839 2.462 -7.967 1.00 18.09 0.001 C
ATOM 75 CD1 ILE A 84 -3.506 5.160 -9.819 1.00 21.77 -0.001 C
ATOM 76 N LEU B 23 9.900 -0.256 -1.715 1.00 14.37 -0.520 NA
ATOM 77 HN LEU B 23 10.135 0.676 -2.057 1.00 0.00 0.248 HD
ATOM 78 CA LEU B 23 8.567 -0.760 -2.009 1.00 15.39 0.204 C
ATOM 79 C LEU B 23 8.579 -1.491 -3.341 1.00 15.08 0.526 C
ATOM 80 O LEU B 23 8.968 -0.929 -4.349 1.00 14.05 -0.500 OA
ATOM 81 CB LEU B 23 7.667 0.433 -2.115 1.00 16.68 0.016 C
ATOM 82 CG LEU B 23 6.209 0.230 -2.401 1.00 20.94 0.054 C
ATOM 83 CD1 LEU B 23 5.532 -0.442 -1.211 1.00 18.77 -0.014 C
ATOM 84 CD2 LEU B 23 5.653 1.622 -2.645 1.00 21.23 -0.014 C
ATOM 85 N ASP B 25 6.687 -2.356 -6.456 1.00 19.08 -0.520 NA
ATOM 86 HN ASP B 25 7.520 -2.508 -7.025 1.00 0.00 0.248 HD
ATOM 87 CA ASP B 25 5.624 -1.499 -6.957 1.00 18.20 0.246 C
ATOM 88 C ASP B 25 5.279 -1.824 -8.404 1.00 19.09 0.526 C
ATOM 89 O ASP B 25 5.857 -1.278 -9.333 1.00 18.68 -0.500 OA
ATOM 90 CB ASP B 25 6.076 -0.045 -6.802 1.00 18.15 -0.208 C
ATOM 91 CG ASP B 25 4.961 0.955 -7.014 1.00 20.90 0.620 C
ATOM 92 OD1 ASP B 25 3.950 0.622 -7.643 1.00 23.13 -0.706 OA
ATOM 93 OD2 ASP B 25 5.108 2.095 -6.573 1.00 22.18 -0.706 OA
ATOM 94 N THR B 26 4.281 -2.670 -8.604 1.00 14.92 -0.520 N
ATOM 95 HN THR B 26 3.784 -3.051 -7.799 1.00 0.00 0.248 HD
ATOM 96 CA THR B 26 3.875 -3.070 -9.937 1.00 13.68 0.268 C
ATOM 97 C THR B 26 3.260 -1.892 -10.718 1.00 15.84 0.526 C
ATOM 98 O THR B 26 3.189 -1.943 -11.936 1.00 18.69 -0.500 OA
ATOM 99 CB THR B 26 2.891 -4.283 -9.878 1.00 15.43 0.211 C
ATOM 100 OG1 THR B 26 1.724 -3.943 -9.125 1.00 15.52 -0.550 OA
ATOM 101 HG1 THR B 26 1.126 -4.680 -9.089 1.00 0.00 0.310 HD
ATOM 102 CG2 THR B 26 3.559 -5.468 -9.205 1.00 15.01 0.007 C
ATOM 103 N GLY B 27 2.841 -0.830 -10.029 1.00 13.19 -0.520 N
ATOM 104 HN GLY B 27 2.942 -0.805 -9.014 1.00 0.00 0.248 HD
ATOM 105 CA GLY B 27 2.239 0.293 -10.733 1.00 13.54 0.246 C
ATOM 106 C GLY B 27 3.291 1.259 -11.241 1.00 17.44 0.526 C
ATOM 107 O GLY B 27 2.948 2.308 -11.825 1.00 18.85 -0.500 OA
ATOM 108 N ALA B 28 4.561 0.993 -10.912 1.00 17.91 -0.520 N
ATOM 109 HN ALA B 28 4.761 0.172 -10.341 1.00 0.00 0.248 HD
ATOM 110 CA ALA B 28 5.678 1.848 -11.348 1.00 18.89 0.215 C
ATOM 111 C ALA B 28 6.425 1.244 -12.552 1.00 20.66 0.526 C
ATOM 112 O ALA B 28 6.927 0.100 -12.481 1.00 22.38 -0.500 OA
ATOM 113 CB ALA B 28 6.656 2.098 -10.159 1.00 13.77 0.031 C
ATOM 114 N ASP B 29 6.481 1.988 -13.670 1.00 20.64 -0.520 N
ATOM 115 HN ASP B 29 5.982 2.877 -13.710 1.00 0.00 0.248 HD
ATOM 116 CA ASP B 29 7.250 1.537 -14.830 1.00 14.85 0.246 C
ATOM 117 C ASP B 29 8.710 1.440 -14.539 1.00 14.01 0.526 C
ATOM 118 O ASP B 29 9.340 0.497 -14.971 1.00 17.76 -0.500 OA
ATOM 119 CB ASP B 29 7.016 2.427 -16.008 1.00 15.99 -0.208 C
ATOM 120 CG ASP B 29 5.565 2.536 -16.330 1.00 22.55 0.620 C
ATOM 121 OD1 ASP B 29 4.845 1.535 -16.184 1.00 27.81 -0.706 OA
ATOM 122 OD2 ASP B 29 5.093 3.638 -16.649 1.00 29.43 -0.706 OA
ATOM 123 N GLY B 48 5.979 10.962 -14.204 1.00 31.53 -0.520 NA
ATOM 124 HN GLY B 48 5.945 10.236 -14.920 1.00 0.00 0.248 HD
ATOM 125 CA GLY B 48 4.723 11.472 -13.646 1.00 31.93 0.246 C
ATOM 126 C GLY B 48 3.863 10.415 -12.975 1.00 33.10 0.526 C
ATOM 127 O GLY B 48 3.792 9.255 -13.412 1.00 30.88 -0.500 OA
ATOM 128 N GLY B 49 3.386 10.761 -11.793 1.00 32.08 -0.520 N
ATOM 129 HN GLY B 49 3.674 11.644 -11.371 1.00 0.00 0.248 HD
ATOM 130 CA GLY B 49 2.461 9.903 -11.092 1.00 34.90 0.246 C
ATOM 131 C GLY B 49 1.246 10.693 -10.729 1.00 35.58 0.526 C
ATOM 132 O GLY B 49 0.664 11.365 -11.572 1.00 36.70 -0.500 OA
ATOM 133 N ILE B 50 0.736 10.402 -9.549 1.00 35.37 -0.520 N
ATOM 134 HN ILE B 50 1.142 9.622 -9.032 1.00 0.00 0.248 HD
ATOM 135 CA ILE B 50 -0.375 11.126 -8.934 1.00 35.93 0.199 C
ATOM 136 C ILE B 50 0.233 12.435 -8.431 1.00 35.51 0.526 C
ATOM 137 O ILE B 50 1.352 12.445 -7.894 1.00 34.79 -0.500 OA
ATOM 138 CB ILE B 50 -0.926 10.276 -7.717 1.00 36.57 0.030 C
ATOM 139 CG1 ILE B 50 -1.418 8.909 -8.219 1.00 38.14 0.017 C
ATOM 140 CG2 ILE B 50 -2.017 10.990 -7.001 1.00 34.90 0.001 C
ATOM 141 CD1 ILE B 50 -2.795 8.902 -8.795 1.00 36.99 -0.001 C
ATOM 142 N ILE B 84 11.390 3.033 -4.610 1.00 17.31 -0.520 NA
ATOM 143 HN ILE B 84 12.073 3.581 -5.133 1.00 0.00 0.248 HD
ATOM 144 CA ILE B 84 10.381 2.263 -5.356 1.00 13.51 0.199 C
ATOM 145 C ILE B 84 11.108 1.337 -6.317 1.00 19.87 0.526 C
ATOM 146 O ILE B 84 11.895 1.805 -7.154 1.00 20.54 -0.500 OA
ATOM 147 CB ILE B 84 9.506 3.189 -6.198 1.00 10.82 0.030 C
ATOM 148 CG1 ILE B 84 8.623 4.022 -5.278 1.00 13.42 0.017 C
ATOM 149 CG2 ILE B 84 8.750 2.386 -7.259 1.00 11.48 0.001 C
ATOM 150 CD1 ILE B 84 8.101 5.305 -5.888 1.00 20.08 -0.001 C
MASTER 1 0 0 0 0 0 0 0 150 0 0 0
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