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/tests/data/pdb/2c92_hypervalentH.pdb
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--- a +++ b/tests/data/pdb/2c92_hypervalentH.pdb @@ -0,0 +1,179 @@ +HEADER 2C92_PROTEIN +COMPND 2C92_PROTEIN +REMARK GENERATED BY X-TOOL on Tue Nov 20 19:06:16 2012 +ATOM 1 N ALA B 24 -26.388 16.998 14.601 1.00 20.58 N +ATOM 2 H ALA B 24 -26.693 17.838 15.133 1.00 0.00 H +ATOM 3 CA ALA B 24 -25.649 17.155 13.364 1.00 20.97 C +ATOM 4 HA ALA B 24 -25.301 16.181 13.019 1.00 0.00 H +ATOM 5 C ALA B 24 -24.449 18.052 13.601 1.00 21.13 C +ATOM 6 O ALA B 24 -24.585 19.133 14.163 1.00 21.41 O +ATOM 7 CB ALA B 24 -26.555 17.759 12.303 1.00 21.00 C +ATOM 8 HB1 ALA B 24 -27.407 17.100 12.136 1.00 0.00 H +ATOM 9 HB2 ALA B 24 -26.909 18.733 12.641 1.00 0.00 H +ATOM 10 HB3 ALA B 24 -25.997 17.876 11.374 1.00 0.00 H +ATOM 11 N SER B 25 -23.275 17.589 13.196 1.00 22.10 N +ATOM 12 H SER B 25 -23.215 16.623 12.815 1.00 0.00 H +ATOM 13 CA SER B 25 -22.065 18.401 13.271 1.00 23.84 C +ATOM 14 HA SER B 25 -22.054 18.942 14.217 1.00 0.00 H +ATOM 15 C SER B 25 -22.065 19.339 12.086 1.00 25.00 C +ATOM 16 O SER B 25 -22.324 18.912 10.964 1.00 26.02 O +ATOM 17 CB SER B 25 -20.813 17.528 13.192 1.00 23.83 C +ATOM 18 HB1 SER B 25 -20.923 16.810 12.379 1.00 0.00 H +ATOM 19 HB2 SER B 25 -20.684 16.993 14.133 1.00 0.00 H +ATOM 20 OG SER B 25 -19.667 18.347 12.951 1.00 27.39 O +ATOM 21 HG SER B 25 -19.783 18.832 12.096 1.00 0.00 H +ATOM 22 N SER B 26 -21.701 20.590 12.320 1.00 25.94 N +ATOM 23 H SER B 26 -21.376 20.863 13.269 1.00 0.00 H +ATOM 24 CA SER B 26 -21.752 21.595 11.251 1.00 27.43 C +ATOM 25 HA SER B 26 -22.305 21.153 10.422 1.00 0.00 H +ATOM 26 C SER B 26 -20.376 21.945 10.679 1.00 28.30 C +ATOM 27 O SER B 26 -20.241 22.929 9.949 1.00 28.58 O +ATOM 28 CB SER B 26 -22.491 22.840 11.739 1.00 27.74 C +ATOM 29 HB1 SER B 26 -23.533 22.585 11.933 1.00 0.00 H +ATOM 30 HB2 SER B 26 -22.444 23.609 10.968 1.00 0.00 H +ATOM 31 OG SER B 26 -21.906 23.337 12.927 1.00 29.58 O +ATOM 32 HG SER B 26 -20.960 23.573 12.754 1.00 0.00 H +TER 33 SER B 26 +ATOM 34 N HIS B 28 -18.513 20.795 8.209 1.00 30.65 N +ATOM 35 H HIS B 28 -18.815 19.882 8.606 1.00 0.00 H +ATOM 36 CA HIS B 28 -18.729 21.047 6.785 1.00 31.19 C +ATOM 37 HA HIS B 28 -18.107 21.873 6.440 1.00 0.00 H +ATOM 38 C HIS B 28 -20.216 21.387 6.608 1.00 31.31 C +ATOM 39 O HIS B 28 -21.065 20.501 6.429 1.00 32.21 O +ATOM 40 CB HIS B 28 -18.332 19.824 5.945 1.00 31.59 C +ATOM 41 HB1 HIS B 28 -18.960 18.985 6.244 1.00 0.00 H +ATOM 42 HB2 HIS B 28 -18.514 20.056 4.896 1.00 0.00 H +ATOM 43 CG HIS B 28 -16.894 19.414 6.095 1.00 33.58 C +ATOM 44 ND1 HIS B 28 -15.862 20.060 5.446 1.00 35.60 N +ATOM 45 CD2 HIS B 28 -16.319 18.412 6.805 1.00 34.73 C +ATOM 46 HD2 HIS B 28 -16.834 17.692 7.440 1.00 0.00 H +ATOM 47 CE1 HIS B 28 -14.715 19.478 5.753 1.00 35.93 C +ATOM 48 HE1 HIS B 28 -13.731 19.776 5.390 1.00 0.00 H +ATOM 49 NE2 HIS B 28 -14.964 18.474 6.574 1.00 36.20 N +ATOM 50 N GLY B 29 -20.522 22.680 6.692 1.00 30.58 N +ATOM 51 H GLY B 29 -19.745 23.369 6.736 1.00 0.00 H +ATOM 52 CA GLY B 29 -21.897 23.180 6.725 1.00 30.06 C +ATOM 53 HA1 GLY B 29 -22.346 22.833 7.656 1.00 0.00 H +ATOM 54 HA2 GLY B 29 -21.846 24.269 6.731 1.00 0.00 H +ATOM 55 C GLY B 29 -22.833 22.776 5.592 1.00 29.86 C +ATOM 56 O GLY B 29 -23.981 22.384 5.847 1.00 29.76 O +TER 57 GLY B 29 +ATOM 58 N ILE B 31 -22.680 20.199 3.410 1.00 28.49 N +ATOM 59 H ILE B 31 -21.700 20.520 3.546 1.00 0.00 H +ATOM 60 CA ILE B 31 -22.984 18.780 3.415 1.00 28.54 C +ATOM 61 HA ILE B 31 -23.544 18.555 2.507 1.00 0.00 H +ATOM 62 C ILE B 31 -23.857 18.437 4.625 1.00 27.84 C +ATOM 63 O ILE B 31 -24.785 17.656 4.499 1.00 27.29 O +ATOM 64 CB ILE B 31 -21.723 17.909 3.356 1.00 28.58 C +ATOM 65 HB ILE B 31 -21.023 18.224 4.130 1.00 0.00 H +ATOM 66 CG1 ILE B 31 -21.049 18.076 1.990 1.00 30.01 C +ATOM 67 1HG1 ILE B 31 -21.509 17.370 1.299 1.00 0.00 H +ATOM 68 2HG1 ILE B 31 -21.235 19.093 1.645 1.00 0.00 H +ATOM 69 CG2 ILE B 31 -22.095 16.428 3.612 1.00 29.15 C +ATOM 70 1HG2 ILE B 31 -22.552 16.335 4.597 1.00 0.00 H +ATOM 71 2HG2 ILE B 31 -22.800 16.095 2.850 1.00 0.00 H +ATOM 72 3HG2 ILE B 31 -21.194 15.816 3.569 1.00 0.00 H +ATOM 73 CD1 ILE B 31 -19.547 17.841 1.970 1.00 30.88 C +ATOM 74 1HD1 ILE B 31 -19.061 18.548 2.643 1.00 0.00 H +ATOM 75 2HD1 ILE B 31 -19.335 16.823 2.296 1.00 0.00 H +ATOM 76 3HD1 ILE B 31 -19.172 17.985 0.957 1.00 0.00 H +ATOM 77 N CYS B 32 -23.575 19.042 5.777 1.00 27.87 N +ATOM 78 H CYS B 32 -22.728 19.641 5.844 1.00 0.00 H +ATOM 79 CA CYS B 32 -24.434 18.880 6.951 1.00 28.45 C +ATOM 80 HA CYS B 32 -24.403 17.830 7.241 1.00 0.00 H +ATOM 81 C CYS B 32 -25.885 19.251 6.634 1.00 27.45 C +ATOM 82 O CYS B 32 -26.819 18.495 6.930 1.00 26.77 O +ATOM 83 CB CYS B 32 -23.924 19.740 8.106 1.00 28.74 C +ATOM 84 HB1 CYS B 32 -23.975 20.786 7.805 1.00 0.00 H +ATOM 85 HB2 CYS B 32 -22.887 19.471 8.304 1.00 0.00 H +ATOM 86 SG CYS B 32 -24.871 19.538 9.640 1.00 35.89 S +ATOM 87 HG CYS B 32 -26.187 19.889 9.416 1.00 0.00 H +ATOM 88 N ASP B 33 -26.071 20.410 6.011 1.00 26.38 N +ATOM 89 H ASP B 33 -25.250 21.019 5.819 1.00 0.00 H +ATOM 90 CA ASP B 33 -27.396 20.852 5.589 1.00 25.60 C +ATOM 91 HA ASP B 33 -27.967 21.039 6.498 1.00 0.00 H +ATOM 92 C ASP B 33 -28.128 19.802 4.762 1.00 23.69 C +ATOM 93 O ASP B 33 -29.324 19.564 4.940 1.00 22.66 O +ATOM 94 CB ASP B 33 -27.268 22.117 4.730 1.00 26.66 C +ATOM 95 HB1 ASP B 33 -26.439 21.983 4.036 1.00 0.00 H +ATOM 96 HB2 ASP B 33 -28.193 22.251 4.168 1.00 0.00 H +ATOM 97 CG ASP B 33 -27.016 23.363 5.547 1.00 30.55 C +ATOM 98 OD1 ASP B 33 -27.011 23.285 6.797 1.00 36.01 O +ATOM 99 OD2 ASP B 33 -26.820 24.439 4.925 1.00 35.50 O +ATOM 100 N ALA B 34 -27.401 19.210 3.823 1.00 22.22 N +ATOM 101 H ALA B 34 -26.388 19.436 3.755 1.00 0.00 H +ATOM 102 CA ALA B 34 -27.964 18.270 2.899 1.00 21.38 C +ATOM 103 HA ALA B 34 -28.856 18.689 2.434 1.00 0.00 H +ATOM 104 C ALA B 34 -28.352 17.000 3.665 1.00 20.83 C +ATOM 105 O ALA B 34 -29.459 16.489 3.488 1.00 19.91 O +ATOM 106 CB ALA B 34 -26.963 17.964 1.778 1.00 21.55 C +ATOM 107 HB1 ALA B 34 -26.721 18.885 1.248 1.00 0.00 H +ATOM 108 HB2 ALA B 34 -26.055 17.542 2.209 1.00 0.00 H +ATOM 109 HB3 ALA B 34 -27.404 17.249 1.084 1.00 0.00 H +ATOM 110 N LEU B 35 -27.456 16.504 4.519 1.00 21.22 N +ATOM 111 H LEU B 35 -26.521 16.951 4.605 1.00 0.00 H +ATOM 112 CA LEU B 35 -27.780 15.335 5.335 1.00 20.36 C +ATOM 113 HA LEU B 35 -27.988 14.513 4.650 1.00 0.00 H +ATOM 114 C LEU B 35 -29.013 15.575 6.196 1.00 20.00 C +ATOM 115 O LEU B 35 -29.905 14.719 6.280 1.00 20.56 O +ATOM 116 CB LEU B 35 -26.604 14.972 6.239 1.00 20.69 C +ATOM 117 HB1 LEU B 35 -26.359 15.850 6.837 1.00 0.00 H +ATOM 118 HB2 LEU B 35 -26.925 14.164 6.897 1.00 0.00 H +ATOM 119 CG LEU B 35 -25.333 14.520 5.529 1.00 20.44 C +ATOM 120 HG LEU B 35 -25.054 15.275 4.794 1.00 0.00 H +ATOM 121 CD1 LEU B 35 -24.193 14.387 6.527 1.00 21.01 C +ATOM 122 1HD1 LEU B 35 -24.013 15.351 7.002 1.00 0.00 H +ATOM 123 2HD1 LEU B 35 -24.460 13.651 7.285 1.00 0.00 H +ATOM 124 3HD1 LEU B 35 -23.292 14.064 6.006 1.00 0.00 H +ATOM 125 CD2 LEU B 35 -25.569 13.217 4.780 1.00 20.01 C +ATOM 126 1HD2 LEU B 35 -25.873 12.444 5.486 1.00 0.00 H +ATOM 127 2HD2 LEU B 35 -26.354 13.363 4.038 1.00 0.00 H +ATOM 128 3HD2 LEU B 35 -24.648 12.914 4.281 1.00 0.00 H +ATOM 129 N LEU B 36 -29.060 16.747 6.826 1.00 19.42 N +ATOM 130 H LEU B 36 -28.281 17.425 6.700 1.00 0.00 H +ATOM 131 CA LEU B 36 -30.183 17.101 7.691 1.00 19.68 C +ATOM 132 HA LEU B 36 -30.310 16.312 8.432 1.00 0.00 H +ATOM 133 C LEU B 36 -31.483 17.174 6.887 1.00 20.35 C +ATOM 134 O LEU B 36 -32.527 16.748 7.358 1.00 19.63 O +ATOM 135 CB LEU B 36 -29.902 18.378 8.472 1.00 20.15 C +ATOM 136 HB1 LEU B 36 -29.010 18.206 9.074 1.00 0.00 H +ATOM 137 HB2 LEU B 36 -29.703 19.169 7.749 1.00 0.00 H +ATOM 138 CG LEU B 36 -30.996 18.874 9.405 1.00 21.93 C +ATOM 139 HG LEU B 36 -31.925 18.968 8.843 1.00 0.00 H +ATOM 140 CD1 LEU B 36 -31.291 17.891 10.557 1.00 22.24 C +ATOM 141 1HD1 LEU B 36 -31.613 16.935 10.144 1.00 0.00 H +ATOM 142 2HD1 LEU B 36 -30.388 17.746 11.150 1.00 0.00 H +ATOM 143 3HD1 LEU B 36 -32.080 18.300 11.189 1.00 0.00 H +ATOM 144 CD2 LEU B 36 -30.542 20.195 9.959 1.00 22.15 C +ATOM 145 1HD2 LEU B 36 -29.607 20.058 10.502 1.00 0.00 H +ATOM 146 2HD2 LEU B 36 -30.388 20.897 9.140 1.00 0.00 H +ATOM 147 3HD2 LEU B 36 -31.303 20.585 10.635 1.00 0.00 H +TER 148 LEU B 36 +ATOM 149 N ARG B 55 -27.560 21.087 16.818 1.00 21.83 N +ATOM 150 H ARG B 55 -27.986 21.912 17.286 1.00 0.00 H +ATOM 151 CA ARG B 55 -26.336 21.243 16.066 1.00 23.03 C +ATOM 152 HA ARG B 55 -26.203 20.389 15.402 1.00 0.00 H +ATOM 153 C ARG B 55 -25.146 21.281 17.017 1.00 22.11 C +ATOM 154 O ARG B 55 -25.222 21.861 18.109 1.00 22.34 O +ATOM 155 CB ARG B 55 -26.411 22.501 15.187 1.00 23.50 C +ATOM 156 HB1 ARG B 55 -27.451 22.655 14.900 1.00 0.00 H +ATOM 157 HB2 ARG B 55 -26.069 23.351 15.778 1.00 0.00 H +ATOM 158 CG ARG B 55 -25.569 22.435 13.915 1.00 30.06 C +ATOM 159 HG1 ARG B 55 -25.463 23.445 13.520 1.00 0.00 H +ATOM 160 HG2 ARG B 55 -24.586 22.042 14.173 1.00 0.00 H +ATOM 161 CD ARG B 55 -26.179 21.537 12.807 1.00 36.43 C +ATOM 162 HD1 ARG B 55 -27.251 21.722 12.746 1.00 0.00 H +ATOM 163 HD2 ARG B 55 -26.006 20.491 13.059 1.00 0.00 H +ATOM 164 NE ARG B 55 -25.564 21.828 11.505 1.00 43.15 N +ATOM 165 HE ARG B 55 -24.593 21.491 11.345 1.00 0.00 H +ATOM 166 CZ ARG B 55 -26.158 22.492 10.515 1.00 44.56 C +ATOM 167 NH1 ARG B 55 -27.411 22.909 10.644 1.00 46.93 N +ATOM 168 1HH1 ARG B 55 -27.935 22.718 11.522 1.00 0.00 H +ATOM 169 2HH1 ARG B 55 -27.869 23.427 9.867 1.00 0.00 H +ATOM 170 NH2 ARG B 55 -25.507 22.709 9.376 1.00 47.22 N +ATOM 171 1HH2 ARG B 55 -24.534 22.360 9.258 1.00 0.00 H +ATOM 172 2HH2 ARG B 55 -25.971 23.227 8.603 1.00 0.00 H +TER 173 ARG B 55 +HETATM 174 O HOH 153 -21.479 18.736 8.615 1.00 37.35 O +HETATM 175 O HOH 202 -26.846 20.400 9.506 1.00 35.44 O +END