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*
* Read in a PDB file and redefine residues.
* Change residue B11 from Glu to His, correct B12, and identify the ligand group HET, B33, as benzene.
* Then print it out as a new PDB file.
*
0scf HTML residues XENO=(B11=H2S;B33=BEN)
HEADER data-set: G:\tm\Check on TERs
REMARK MOPAC 2012, Version: 15.339W Date: Dec 05 2015 10:16
ATOM 1 N ASP B 10 0.000 0.000 0.000 1.00 0.00 PROT N
ATOM 2 CA ASP B 10 1.463 0.000 0.000 1.00 0.00 PROT C
ATOM 3 C ASP B 10 2.060 1.424 0.000 1.00 0.00 PROT C
ATOM 4 O ASP B 10 3.252 1.588 0.204 1.00 0.00 PROT O
ATOM 5 CB ASP B 10 2.024 -0.796 -1.178 1.00 0.00 PROT C
ATOM 6 CG ASP B 10 2.445 -2.159 -0.731 1.00 0.00 PROT C
ATOM 7 OD1 ASP B 10 2.596 -2.545 0.408 1.00 0.00 PROT O
ATOM 8 OD2 ASP B 10 2.680 -2.960 -1.781 1.00 0.00 PROT O
ATOM 9 1H ASP B 10 -0.329 -0.418 0.859 1.00 0.00 PROT H
ATOM 10 2H ASP B 10 -0.329 0.953 -0.067 1.00 0.00 PROT H
ATOM 11 HA ASP B 10 1.706 -0.500 0.938 1.00 0.00 PROT H
ATOM 12 1HB ASP B 10 2.889 -0.273 -1.586 1.00 0.00 PROT H
ATOM 13 2HB ASP B 10 1.255 -0.896 -1.944 1.00 0.00 PROT H
ATOM 14 HD2 ASP B 10 2.978 -3.860 -1.464 1.00 0.00 PROT H
ATOM 15 N GLU B 11 1.196 2.476 -0.117 1.00 0.00 PROT N
ATOM 16 CA GLU B 11 1.685 3.846 -0.126 1.00 0.00 PROT C
ATOM 17 C GLU B 11 1.305 4.562 1.180 1.00 0.00 PROT C
ATOM 18 O GLU B 11 2.023 5.474 1.579 1.00 0.00 PROT O
ATOM 19 CB GLU B 11 1.191 4.643 -1.345 1.00 0.00 PROT C
ATOM 20 CG GLU B 11 -0.311 4.883 -1.438 1.00 0.00 PROT C
ATOM 21 CD GLU B 11 -1.077 3.711 -1.969 1.00 0.00 PROT C
ATOM 22 OE1 GLU B 11 -2.311 4.087 -2.347 1.00 0.00 PROT O
ATOM 23 OE2 GLU B 11 -0.739 2.552 -2.065 1.00 0.00 PROT O
ATOM 24 H GLU B 11 0.203 2.308 -0.199 1.00 0.00 PROT H
ATOM 25 HA GLU B 11 2.766 3.733 -0.202 1.00 0.00 PROT H
ATOM 26 1HB GLU B 11 1.516 4.085 -2.223 1.00 0.00 PROT H
ATOM 27 2HB GLU B 11 1.702 5.605 -1.305 1.00 0.00 PROT H
ATOM 28 1HG GLU B 11 -0.467 5.737 -2.097 1.00 0.00 PROT H
ATOM 29 2HG GLU B 11 -0.669 5.116 -0.435 1.00 0.00 PROT H
ATOM 30 HE1 GLU B 11 -2.822 3.296 -2.682 1.00 0.00 PROT H
ATOM 31 N XXX B 12 0.204 4.192 1.892 1.00 0.00 PROT N
ATOM 32 CA XXX B 12 -0.185 4.949 3.083 1.00 0.00 PROT C
ATOM 33 C XXX B 12 -0.682 3.980 4.167 1.00 0.00 PROT C
ATOM 34 O XXX B 12 -1.405 3.032 3.928 1.00 0.00 PROT O
ATOM 35 CB XXX B 12 -1.370 5.891 2.774 1.00 0.00 PROT C
ATOM 36 CG XXX B 12 -0.895 7.217 2.203 1.00 0.00 PROT C
ATOM 37 SD XXX B 12 -0.260 8.315 3.527 1.00 0.00 PROT S
ATOM 38 CE XXX B 12 -1.478 9.651 3.565 1.00 0.00 PROT C
ATOM 39 H XXX B 12 -0.343 3.396 1.598 1.00 0.00 PROT H
ATOM 40 HA XXX B 12 0.714 5.494 3.372 1.00 0.00 PROT H
ATOM 41 1HB XXX B 12 -1.917 6.078 3.698 1.00 0.00 PROT H
ATOM 42 2HB XXX B 12 -2.022 5.405 2.048 1.00 0.00 PROT H
ATOM 43 1HG XXX B 12 -0.096 7.029 1.486 1.00 0.00 PROT H
ATOM 44 2HG XXX B 12 -1.731 7.709 1.706 1.00 0.00 PROT H
ATOM 45 1HE XXX B 12 -1.198 10.376 4.329 1.00 0.00 PROT H
ATOM 46 2HE XXX B 12 -1.509 10.142 2.592 1.00 0.00 PROT H
ATOM 47 3HE XXX B 12 -2.461 9.240 3.796 1.00 0.00 PROT H
ATOM 48 N ARG B 13 -0.353 4.328 5.452 1.00 0.00 PROT N
ATOM 49 CA ARG B 13 -0.806 3.509 6.575 1.00 0.00 PROT C
ATOM 50 C ARG B 13 -1.660 4.437 7.462 1.00 0.00 PROT C
ATOM 51 O ARG B 13 -1.141 5.351 8.096 1.00 0.00 PROT O
ATOM 52 CB ARG B 13 0.389 3.000 7.396 1.00 0.00 PROT C
ATOM 53 CG ARG B 13 -0.102 2.072 8.505 1.00 0.00 PROT C
ATOM 54 CD ARG B 13 1.057 1.464 9.311 1.00 0.00 PROT C
ATOM 55 NE ARG B 13 2.121 2.399 9.710 1.00 0.00 PROT N
ATOM 56 CZ ARG B 13 1.820 3.518 10.514 1.00 0.00 PROT C
ATOM 57 NH1 ARG B 13 0.689 3.444 11.348 1.00 0.00 PROT N
ATOM 58 NH2 ARG B 13 2.723 4.460 10.562 1.00 0.00 PROT N
ATOM 59 H ARG B 13 0.204 5.153 5.625 1.00 0.00 PROT H
ATOM 60 HA ARG B 13 -1.353 2.656 6.172 1.00 0.00 PROT H
ATOM 61 1HB ARG B 13 0.909 3.846 7.845 1.00 0.00 PROT H
ATOM 62 2HB ARG B 13 1.069 2.448 6.747 1.00 0.00 PROT H
ATOM 63 1HG ARG B 13 -0.734 2.639 9.188 1.00 0.00 PROT H
ATOM 64 2HG ARG B 13 -0.673 1.258 8.059 1.00 0.00 PROT H
ATOM 65 1HD ARG B 13 0.662 1.034 10.232 1.00 0.00 PROT H
ATOM 66 2HD ARG B 13 1.536 0.688 8.714 1.00 0.00 PROT H
ATOM 67 HE ARG B 13 3.110 2.139 9.332 1.00 0.00 PROT H
ATOM 68 1HH1 ARG B 13 0.529 4.162 12.055 1.00 0.00 PROT H
ATOM 69 2HH1 ARG B 13 0.029 2.673 11.246 1.00 0.00 PROT H
ATOM 70 HH2 ARG B 13 2.636 5.216 11.242 1.00 0.00 PROT H
ATOM 71 N PRO B 14 -3.001 4.253 7.569 1.00 0.00 PROT N
ATOM 72 CA PRO B 14 -3.833 5.273 8.221 1.00 0.00 PROT C
ATOM 73 C PRO B 14 -3.879 5.126 9.752 1.00 0.00 PROT C
ATOM 74 O PRO B 14 -3.704 4.084 10.356 1.00 0.00 PROT O
ATOM 75 CD PRO B 14 -3.806 3.302 6.779 1.00 0.00 PROT C
ATOM 76 CB PRO B 14 -5.260 5.068 7.672 1.00 0.00 PROT C
ATOM 77 CG PRO B 14 -5.275 3.658 7.069 1.00 0.00 PROT C
ATOM 78 HA PRO B 14 -3.382 6.238 7.989 1.00 0.00 PROT H
ATOM 79 1HD PRO B 14 -3.623 2.272 7.086 1.00 0.00 PROT H
ATOM 80 2HD PRO B 14 -3.619 3.411 5.711 1.00 0.00 PROT H
ATOM 81 1HB PRO B 14 -5.495 5.791 6.891 1.00 0.00 PROT H
ATOM 82 2HB PRO B 14 -6.005 5.123 8.466 1.00 0.00 PROT H
ATOM 83 1HG PRO B 14 -5.715 2.969 7.789 1.00 0.00 PROT H
ATOM 84 2HG PRO B 14 -5.868 3.669 6.155 1.00 0.00 PROT H
ATOM 85 N CYS B 15 -4.259 6.280 10.389 1.00 0.00 PROT N
ATOM 86 CA CYS B 15 -4.486 6.339 11.836 1.00 0.00 PROT C
ATOM 87 C CYS B 15 -5.496 7.483 12.057 1.00 0.00 PROT C
ATOM 88 O CYS B 15 -5.481 8.496 11.374 1.00 0.00 PROT O
ATOM 89 CB CYS B 15 -3.180 6.665 12.569 1.00 0.00 PROT C
ATOM 90 SG CYS B 15 -3.419 6.896 14.367 1.00 0.00 PROT S
ATOM 91 H CYS B 15 -4.392 7.129 9.859 1.00 0.00 PROT H
ATOM 92 HA CYS B 15 -4.846 5.368 12.175 1.00 0.00 PROT H
ATOM 93 1HB CYS B 15 -2.477 5.845 12.424 1.00 0.00 PROT H
ATOM 94 2HB CYS B 15 -2.765 7.587 12.161 1.00 0.00 PROT H
ATOM 95 HG CYS B 15 -2.645 7.111 14.946 1.00 0.00 PROT H
ATOM 96 N TRP B 16 -6.448 7.289 13.018 1.00 0.00 PROT N
ATOM 97 CA TRP B 16 -7.409 8.351 13.313 1.00 0.00 PROT C
ATOM 98 C TRP B 16 -6.811 9.202 14.457 1.00 0.00 PROT C
ATOM 99 O TRP B 16 -6.653 8.760 15.586 1.00 0.00 PROT O
ATOM 100 CB TRP B 16 -8.749 7.742 13.774 1.00 0.00 PROT C
ATOM 101 OXT TRP B 16 -6.578 10.192 14.293 1.00 0.00 PROT O
ATOM 102 CG TRP B 16 -9.665 7.516 12.638 1.00 0.00 PROT C
ATOM 103 CD1 TRP B 16 -10.089 6.307 12.106 1.00 0.00 PROT C
ATOM 104 NE1 TRP B 16 -11.015 6.537 11.082 1.00 0.00 PROT N
ATOM 105 CD2 TRP B 16 -10.351 8.558 11.922 1.00 0.00 PROT C
ATOM 106 CE2 TRP B 16 -11.207 7.912 10.972 1.00 0.00 PROT C
ATOM 107 CE3 TRP B 16 -10.335 9.953 12.002 1.00 0.00 PROT C
ATOM 108 CZ2 TRP B 16 -12.061 8.645 10.137 1.00 0.00 PROT C
ATOM 109 CZ3 TRP B 16 -11.183 10.670 11.181 1.00 0.00 PROT C
ATOM 110 CH2 TRP B 16 -12.044 10.020 10.271 1.00 0.00 PROT C
ATOM 111 H TRP B 16 -6.486 6.414 13.522 1.00 0.00 PROT H
ATOM 112 HA TRP B 16 -7.562 8.924 12.398 1.00 0.00 PROT H
ATOM 113 1HB TRP B 16 -9.219 8.429 14.478 1.00 0.00 PROT H
ATOM 114 2HB TRP B 16 -8.548 6.789 14.263 1.00 0.00 PROT H
ATOM 115 HXT TRP B 16 -6.252 10.611 15.140 1.00 0.00 PROT H
ATOM 116 HD1 TRP B 16 -9.696 5.370 12.501 1.00 0.00 PROT H
ATOM 117 HE1 TRP B 16 -11.515 5.907 10.471 1.00 0.00 PROT H
ATOM 118 HE3 TRP B 16 -9.673 10.476 12.692 1.00 0.00 PROT H
ATOM 119 HZ2 TRP B 16 -12.720 8.177 9.406 1.00 0.00 PROT H
ATOM 120 HZ3 TRP B 16 -11.196 11.759 11.228 1.00 0.00 PROT H
ATOM 121 HH2 TRP B 16 -12.708 10.635 9.664 1.00 0.00 PROT H
TER 122 TRP B 16
ATOM 123 N PHE B 20 -5.651 21.731 21.991 1.00 0.00 PROT N
ATOM 124 CA PHE B 20 -4.960 22.587 22.945 1.00 0.00 PROT C
ATOM 125 C PHE B 20 -5.963 23.514 23.649 1.00 0.00 PROT C
ATOM 126 O PHE B 20 -6.982 23.934 23.136 1.00 0.00 PROT O
ATOM 127 CB PHE B 20 -3.946 23.497 22.215 1.00 0.00 PROT C
ATOM 128 CG PHE B 20 -2.680 22.746 21.947 1.00 0.00 PROT C
ATOM 129 CD1 PHE B 20 -2.554 21.959 20.802 1.00 0.00 PROT C
ATOM 130 CD2 PHE B 20 -1.621 22.835 22.853 1.00 0.00 PROT C
ATOM 131 CE1 PHE B 20 -1.355 21.299 20.544 1.00 0.00 PROT C
ATOM 132 CE2 PHE B 20 -0.430 22.161 22.598 1.00 0.00 PROT C
ATOM 133 CZ PHE B 20 -0.293 21.401 21.439 1.00 0.00 PROT C
ATOM 134 1H PHE B 20 -5.472 20.765 22.226 1.00 0.00 PROT H
ATOM 135 2H PHE B 20 -6.642 21.919 22.038 1.00 0.00 PROT H
ATOM 136 HA PHE B 20 -4.480 21.895 23.637 1.00 0.00 PROT H
ATOM 137 1HB PHE B 20 -3.720 24.361 22.840 1.00 0.00 PROT H
ATOM 138 2HB PHE B 20 -4.372 23.825 21.267 1.00 0.00 PROT H
ATOM 139 HD1 PHE B 20 -3.391 21.860 20.110 1.00 0.00 PROT H
ATOM 140 HD2 PHE B 20 -1.726 23.432 23.759 1.00 0.00 PROT H
ATOM 141 HE1 PHE B 20 -1.249 20.701 19.639 1.00 0.00 PROT H
ATOM 142 HE2 PHE B 20 0.396 22.228 23.306 1.00 0.00 PROT H
ATOM 143 HZ PHE B 20 0.645 20.886 21.232 1.00 0.00 PROT H
ATOM 144 N GLN B 21 -5.633 23.854 24.946 1.00 0.00 PROT N
ATOM 145 CA GLN B 21 -6.337 24.966 25.578 1.00 0.00 PROT C
ATOM 146 C GLN B 21 -5.758 26.266 24.988 1.00 0.00 PROT C
ATOM 147 O GLN B 21 -4.617 26.326 24.556 1.00 0.00 PROT O
ATOM 148 CB GLN B 21 -6.115 24.960 27.103 1.00 0.00 PROT C
ATOM 149 CG GLN B 21 -7.420 25.149 27.873 1.00 0.00 PROT C
ATOM 150 CD GLN B 21 -7.964 26.543 27.698 1.00 0.00 PROT C
ATOM 151 OE1 GLN B 21 -8.697 26.851 26.753 1.00 0.00 PROT O
ATOM 152 NE2 GLN B 21 -7.593 27.507 28.581 1.00 0.00 PROT N
ATOM 153 H GLN B 21 -4.918 23.337 25.437 1.00 0.00 PROT H
ATOM 154 HA GLN B 21 -7.398 24.838 25.364 1.00 0.00 PROT H
ATOM 155 1HB GLN B 21 -5.433 25.772 27.355 1.00 0.00 PROT H
ATOM 156 2HB GLN B 21 -5.673 24.004 27.383 1.00 0.00 PROT H
ATOM 157 1HG GLN B 21 -7.231 24.972 28.932 1.00 0.00 PROT H
ATOM 158 2HG GLN B 21 -8.153 24.433 27.502 1.00 0.00 PROT H
ATOM 159 1HE2 GLN B 21 -7.126 28.250 28.080 1.00 0.00 PROT H
ATOM 160 2HE2 GLN B 21 -8.417 27.867 29.041 1.00 0.00 PROT H
ATOM 161 N LEU B 22 -6.579 27.361 24.950 1.00 0.00 PROT N
ATOM 162 CA LEU B 22 -6.198 28.538 24.175 1.00 0.00 PROT C
ATOM 163 C LEU B 22 -5.105 29.370 24.859 1.00 0.00 PROT C
ATOM 164 O LEU B 22 -4.466 30.185 24.211 1.00 0.00 PROT O
ATOM 165 CB LEU B 22 -7.398 29.458 23.920 1.00 0.00 PROT C
ATOM 166 CG LEU B 22 -8.550 28.763 23.164 1.00 0.00 PROT C
ATOM 167 CD1 LEU B 22 -9.527 29.839 22.680 1.00 0.00 PROT C
ATOM 168 CD2 LEU B 22 -8.038 27.926 21.992 1.00 0.00 PROT C
ATOM 169 H LEU B 22 -7.451 27.356 25.459 1.00 0.00 PROT H
ATOM 170 HA LEU B 22 -5.824 28.097 23.251 1.00 0.00 PROT H
ATOM 171 1HB LEU B 22 -7.789 29.805 24.877 1.00 0.00 PROT H
ATOM 172 2HB LEU B 22 -7.072 30.309 23.321 1.00 0.00 PROT H
ATOM 173 HG LEU B 22 -9.060 28.069 23.832 1.00 0.00 PROT H
ATOM 174 1HD1 LEU B 22 -9.877 30.421 23.532 1.00 0.00 PROT H
ATOM 175 2HD1 LEU B 22 -9.022 30.497 21.973 1.00 0.00 PROT H
ATOM 176 3HD1 LEU B 22 -10.377 29.364 22.190 1.00 0.00 PROT H
ATOM 177 1HD2 LEU B 22 -7.346 27.169 22.361 1.00 0.00 PROT H
ATOM 178 2HD2 LEU B 22 -8.879 27.440 21.498 1.00 0.00 PROT H
ATOM 179 3HD2 LEU B 22 -7.524 28.573 21.281 1.00 0.00 PROT H
ATOM 180 N ASP B 23 -4.883 29.222 26.209 1.00 0.00 PROT N
ATOM 181 CA ASP B 23 -3.703 29.819 26.837 1.00 0.00 PROT C
ATOM 182 C ASP B 23 -2.499 28.845 26.856 1.00 0.00 PROT C
ATOM 183 O ASP B 23 -1.483 29.133 27.478 1.00 0.00 PROT O
ATOM 184 CB ASP B 23 -4.021 30.222 28.282 1.00 0.00 PROT C
ATOM 185 CG ASP B 23 -4.271 29.032 29.142 1.00 0.00 PROT C
ATOM 186 OD1 ASP B 23 -4.891 28.033 28.806 1.00 0.00 PROT O
ATOM 187 OD2 ASP B 23 -3.710 29.117 30.349 1.00 0.00 PROT O
ATOM 188 H ASP B 23 -5.536 28.699 26.774 1.00 0.00 PROT H
ATOM 189 HA ASP B 23 -3.484 30.687 26.215 1.00 0.00 PROT H
ATOM 190 HT ASP B 23 -2.554 27.900 26.315 1.00 0.00 PROT H
ATOM 191 1HB ASP B 23 -4.911 30.852 28.280 1.00 0.00 PROT H
ATOM 192 2HB ASP B 23 -3.173 30.778 28.683 1.00 0.00 PROT H
ATOM 193 HD2 ASP B 23 -3.885 28.280 30.867 1.00 0.00 PROT H
TER 194 ASP B 23
HETATM 195 S SO4 B 30 2.137 12.534 23.504 1.00 0.00 PROT S
HETATM 196 O1 SO4 B 30 2.043 10.996 24.333 1.00 0.00 PROT O
HETATM 197 O2 SO4 B 30 2.973 13.692 24.516 1.00 0.00 PROT O
HETATM 198 O3 SO4 B 30 2.905 12.359 22.185 1.00 0.00 PROT O
HETATM 199 O4 SO4 B 30 0.718 13.043 23.207 1.00 0.00 PROT O
HETATM 200 H1 SO4 B 30 2.258 10.379 25.206 1.00 0.00 PROT H
HETATM 201 H4 SO4 B 30 -0.055 13.803 23.322 1.00 0.00 PROT H
TER
HETATM 202 P PO4 B 31 0.402 13.868 18.901 1.00 0.00 PROT P
HETATM 203 O1 PO4 B 31 0.237 12.244 19.636 1.00 0.00 PROT O
HETATM 204 O2 PO4 B 31 1.270 14.950 20.033 1.00 0.00 PROT O
HETATM 205 O3 PO4 B 31 1.212 13.756 17.559 1.00 0.00 PROT O
HETATM 206 O4 PO4 B 31 -1.223 14.538 18.563 1.00 0.00 PROT O
HETATM 207 H1 PO4 B 31 0.413 11.562 20.468 1.00 0.00 PROT H
HETATM 208 H3 PO4 B 31 2.078 14.024 16.954 1.00 0.00 PROT H
HETATM 209 H4 PO4 B 31 -1.975 15.313 18.714 1.00 0.00 PROT H
TER
HETATM 210 O HOH B 32 7.271 17.153 31.388 1.00 0.00 PROT O
HETATM 211 1H HOH B 32 8.228 17.153 31.388 1.00 0.00 PROT H
HETATM 212 2H HOH B 32 7.033 17.667 32.159 1.00 0.00 PROT H
TER
HETATM 213 C1 HET B 33 -5.254 24.485 5.268 1.00 0.00 PROT C
HETATM 214 C2 HET B 33 -4.941 23.297 4.705 1.00 0.00 PROT C
HETATM 215 C3 HET B 33 -4.601 22.088 5.598 1.00 0.00 PROT C
HETATM 216 C4 HET B 33 -4.616 22.216 6.943 1.00 0.00 PROT C
HETATM 217 C5 HET B 33 -4.973 23.571 7.584 1.00 0.00 PROT C
HETATM 218 C6 HET B 33 -5.271 24.631 6.801 1.00 0.00 PROT C
HETATM 219 H2 HET B 33 -4.929 23.193 3.620 1.00 0.00 PROT H
HETATM 220 H3 HET B 33 -4.348 21.130 5.144 1.00 0.00 PROT H
HETATM 221 H4 HET B 33 -4.375 21.361 7.575 1.00 0.00 PROT H
HETATM 222 H5 HET B 33 -4.984 23.674 8.669 1.00 0.00 PROT H
HETATM 223 H1 HET B 33 -5.495 25.340 4.636 1.00 0.00 PROT H
HETATM 224 H6 HET B 33 -5.524 25.590 7.254 1.00 0.00 PROT H
END
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