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HEADER data-set: moieties
REMARK MOPAC 2012, Version: 15.338W Date: Dec 04 2015 12:40
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 N GLU B 11 1.196 2.476 -0.117 1.00 0.00 PROT N
ATOM 10 CA GLU B 11 1.685 3.846 -0.126 1.00 0.00 PROT C
ATOM 11 C GLU B 11 1.305 4.562 1.180 1.00 0.00 PROT C
ATOM 12 O GLU B 11 2.023 5.474 1.579 1.00 0.00 PROT O
ATOM 13 CB GLU B 11 1.191 4.643 -1.345 1.00 0.00 PROT C
ATOM 14 CG GLU B 11 -0.311 4.883 -1.438 1.00 0.00 PROT C
ATOM 15 CD GLU B 11 -1.077 3.711 -1.969 1.00 0.00 PROT C
ATOM 16 OE1 GLU B 11 -2.311 4.087 -2.347 1.00 0.00 PROT O
ATOM 17 OE2 GLU B 11 -0.739 2.552 -2.065 1.00 0.00 PROT O
ATOM 18 N MET B 12 0.204 4.192 1.892 1.00 0.00 PROT N
ATOM 19 CA MET B 12 -0.185 4.949 3.083 1.00 0.00 PROT C
ATOM 20 C MET B 12 -0.682 3.980 4.167 1.00 0.00 PROT C
ATOM 21 O MET B 12 -1.405 3.032 3.928 1.00 0.00 PROT O
ATOM 22 CB MET B 12 -1.370 5.891 2.774 1.00 0.00 PROT C
ATOM 23 CG MET B 12 -0.895 7.217 2.203 1.00 0.00 PROT C
ATOM 24 SD MET B 12 -0.260 8.315 3.527 1.00 0.00 PROT S
ATOM 25 CE MET B 12 -1.478 9.651 3.565 1.00 0.00 PROT C
ATOM 26 N ARG B 13 -0.353 4.328 5.452 1.00 0.00 PROT N
ATOM 27 CA ARG B 13 -0.806 3.509 6.575 1.00 0.00 PROT C
ATOM 28 C ARG B 13 -1.660 4.437 7.462 1.00 0.00 PROT C
ATOM 29 O ARG B 13 -1.141 5.351 8.096 1.00 0.00 PROT O
ATOM 30 CB ARG B 13 0.389 3.000 7.396 1.00 0.00 PROT C
ATOM 31 CG ARG B 13 -0.102 2.072 8.505 1.00 0.00 PROT C
ATOM 32 CD ARG B 13 1.057 1.464 9.311 1.00 0.00 PROT C
ATOM 33 NE ARG B 13 2.121 2.399 9.710 1.00 0.00 PROT N
ATOM 34 CZ ARG B 13 1.820 3.518 10.514 1.00 0.00 PROT C
ATOM 35 NH1 ARG B 13 0.689 3.444 11.348 1.00 0.00 PROT N
ATOM 36 NH2 ARG B 13 2.723 4.460 10.562 1.00 0.00 PROT N
ATOM 37 N XXX B 14 -3.001 4.253 7.569 1.00 0.00 PROT N
ATOM 38 CA XXX B 14 -3.833 5.273 8.221 1.00 0.00 PROT C
ATOM 39 C XXX B 14 -3.879 5.126 9.752 1.00 0.00 PROT C
ATOM 40 O XXX B 14 -3.704 4.084 10.356 1.00 0.00 PROT O
ATOM 41 CD XXX B 14 -3.806 3.302 6.779 1.00 0.00 PROT C
ATOM 42 CB XXX B 14 -5.260 5.068 7.672 1.00 0.00 PROT C
ATOM 43 CG XXX B 14 -5.275 3.658 7.069 1.00 0.00 PROT C
ATOM 44 N CYS B 15 -4.259 6.280 10.389 1.00 0.00 PROT N
ATOM 45 CA CYS B 15 -4.486 6.339 11.836 1.00 0.00 PROT C
ATOM 46 C CYS B 15 -5.496 7.483 12.057 1.00 0.00 PROT C
ATOM 47 O CYS B 15 -5.481 8.496 11.374 1.00 0.00 PROT O
ATOM 48 CB CYS B 15 -3.180 6.665 12.569 1.00 0.00 PROT C
ATOM 49 SG CYS B 15 -3.419 6.896 14.367 1.00 0.00 PROT S
ATOM 50 N TRP B 16 -6.448 7.289 13.018 1.00 0.00 PROT N
ATOM 51 CA TRP B 16 -7.409 8.351 13.313 1.00 0.00 PROT C
ATOM 52 C TRP B 16 -6.811 9.202 14.457 1.00 0.00 PROT C
ATOM 53 O TRP B 16 -6.653 8.760 15.586 1.00 0.00 PROT O
ATOM 54 CB TRP B 16 -8.749 7.742 13.774 1.00 0.00 PROT C
ATOM 55 CG TRP B 16 -9.665 7.516 12.638 1.00 0.00 PROT C
ATOM 56 CD1 TRP B 16 -10.089 6.307 12.106 1.00 0.00 PROT C
ATOM 57 NE1 TRP B 16 -11.015 6.537 11.082 1.00 0.00 PROT N
ATOM 58 CD2 TRP B 16 -10.351 8.558 11.922 1.00 0.00 PROT C
ATOM 59 CE2 TRP B 16 -11.207 7.912 10.972 1.00 0.00 PROT C
ATOM 60 CE3 TRP B 16 -10.335 9.953 12.002 1.00 0.00 PROT C
ATOM 61 CZ2 TRP B 16 -12.061 8.645 10.137 1.00 0.00 PROT C
ATOM 62 CZ3 TRP B 16 -11.183 10.670 11.181 1.00 0.00 PROT C
ATOM 63 CH2 TRP B 16 -12.044 10.020 10.271 1.00 0.00 PROT C
TER
ATOM 65 N PHE B 20 -5.651 21.731 21.991 1.00 0.00 PROT N
ATOM 66 CA PHE B 20 -4.960 22.587 22.945 1.00 0.00 PROT C
ATOM 67 C PHE B 20 -5.963 23.514 23.649 1.00 0.00 PROT C
ATOM 68 O PHE B 20 -6.982 23.934 23.136 1.00 0.00 PROT O
ATOM 69 CB PHE B 20 -3.946 23.497 22.215 1.00 0.00 PROT C
ATOM 70 CG PHE B 20 -2.680 22.746 21.947 1.00 0.00 PROT C
ATOM 71 CD1 PHE B 20 -2.554 21.959 20.802 1.00 0.00 PROT C
ATOM 72 CD2 PHE B 20 -1.621 22.835 22.853 1.00 0.00 PROT C
ATOM 73 CE1 PHE B 20 -1.355 21.299 20.544 1.00 0.00 PROT C
ATOM 74 CE2 PHE B 20 -0.430 22.161 22.598 1.00 0.00 PROT C
ATOM 75 CZ PHE B 20 -0.293 21.401 21.439 1.00 0.00 PROT C
ATOM 76 N GLN B 21 -5.633 23.854 24.946 1.00 0.00 PROT N
ATOM 77 CA GLN B 21 -6.337 24.966 25.578 1.00 0.00 PROT C
ATOM 78 C GLN B 21 -5.758 26.266 24.988 1.00 0.00 PROT C
ATOM 79 O GLN B 21 -4.617 26.326 24.556 1.00 0.00 PROT O
ATOM 80 CB GLN B 21 -6.115 24.960 27.103 1.00 0.00 PROT C
ATOM 81 CG GLN B 21 -7.420 25.149 27.873 1.00 0.00 PROT C
ATOM 82 CD GLN B 21 -7.964 26.543 27.698 1.00 0.00 PROT C
ATOM 83 OE1 GLN B 21 -8.697 26.851 26.753 1.00 0.00 PROT O
ATOM 84 NE2 GLN B 21 -7.593 27.507 28.581 1.00 0.00 PROT N
ATOM 85 N LEU B 22 -6.579 27.361 24.950 1.00 0.00 PROT N
ATOM 86 CA LEU B 22 -6.198 28.538 24.175 1.00 0.00 PROT C
ATOM 87 C LEU B 22 -5.105 29.370 24.859 1.00 0.00 PROT C
ATOM 88 O LEU B 22 -4.466 30.185 24.211 1.00 0.00 PROT O
ATOM 89 CB LEU B 22 -7.398 29.458 23.920 1.00 0.00 PROT C
ATOM 90 CG LEU B 22 -8.550 28.763 23.164 1.00 0.00 PROT C
ATOM 91 CD1 LEU B 22 -9.527 29.839 22.680 1.00 0.00 PROT C
ATOM 92 CD2 LEU B 22 -8.038 27.926 21.992 1.00 0.00 PROT C
ATOM 93 N ASP B 23 -4.883 29.222 26.209 1.00 0.00 PROT N
ATOM 94 CA ASP B 23 -3.703 29.819 26.837 1.00 0.00 PROT C
ATOM 95 C ASP B 23 -2.499 28.845 26.856 1.00 0.00 PROT C
ATOM 96 O ASP B 23 -1.483 29.133 27.478 1.00 0.00 PROT O
ATOM 97 CB ASP B 23 -4.021 30.222 28.282 1.00 0.00 PROT C
ATOM 98 CG ASP B 23 -4.271 29.032 29.142 1.00 0.00 PROT C
ATOM 99 OD1 ASP B 23 -4.891 28.033 28.806 1.00 0.00 PROT O
ATOM 100 OD2 ASP B 23 -3.710 29.117 30.349 1.00 0.00 PROT O
TER
ATOM 101 OXT TRP B 16 -6.578 10.192 14.293 1.00 0.00 PROT O
HETATM 103 S SO4 B 14 2.137 12.534 23.504 1.00 0.00 PROT S
TER
HETATM 104 P PO4 B 15 0.402 13.868 18.901 1.00 0.00 PROT P
TER
HETATM 105 O HOH B 16 7.271 17.153 31.388 1.00 0.00 PROT O
HETATM 106 O1 SO4 B 14 2.043 10.996 24.333 1.00 0.00 PROT O
HETATM 107 O2 SO4 B 14 2.990 13.218 24.870 1.00 0.00 PROT O
HETATM 108 O3 SO4 B 14 3.504 12.889 22.472 1.00 0.00 PROT O
TER
HETATM 109 O4 SO4 B 14 1.284 11.849 22.138 1.00 0.00 PROT O
HETATM 110 O1 PO4 B 15 0.237 12.244 19.636 1.00 0.00 PROT O
TER
HETATM 111 O2 PO4 B 15 1.264 14.441 20.361 1.00 0.00 PROT O
HETATM 112 O3 PO4 B 15 -0.461 13.294 17.441 1.00 0.00 PROT O
HETATM 113 O4 PO4 B 15 -0.867 15.103 19.165 1.00 0.00 PROT O
ATOM 114 1H ASP B 10 -0.329 -0.418 0.859 1.00 0.00 PROT H
ATOM 115 2H ASP B 10 -0.329 0.953 -0.067 1.00 0.00 PROT H
ATOM 116 HA ASP B 10 1.705 -0.500 0.938 1.00 0.00 PROT H
ATOM 117 1HB ASP B 10 2.889 -0.273 -1.585 1.00 0.00 PROT H
ATOM 118 2HB ASP B 10 1.255 -0.895 -1.944 1.00 0.00 PROT H
ATOM 119 HD2 ASP B 10 2.978 -3.861 -1.464 1.00 0.00 PROT H
ATOM 120 H GLU B 11 0.204 2.308 -0.198 1.00 0.00 PROT H
ATOM 121 HA GLU B 11 2.766 3.734 -0.203 1.00 0.00 PROT H
ATOM 122 1HB GLU B 11 1.516 4.084 -2.223 1.00 0.00 PROT H
ATOM 123 2HB GLU B 11 1.703 5.604 -1.306 1.00 0.00 PROT H
ATOM 124 1HG GLU B 11 -0.468 5.738 -2.096 1.00 0.00 PROT H
ATOM 125 2HG GLU B 11 -0.670 5.116 -0.435 1.00 0.00 PROT H
ATOM 126 HE1 GLU B 11 -2.822 3.296 -2.683 1.00 0.00 PROT H
ATOM 127 H MET B 12 -0.344 3.397 1.597 1.00 0.00 PROT H
ATOM 128 HA MET B 12 0.713 5.494 3.374 1.00 0.00 PROT H
ATOM 129 1HB MET B 12 -1.917 6.078 3.698 1.00 0.00 PROT H
ATOM 130 2HB MET B 12 -2.022 5.405 2.048 1.00 0.00 PROT H
ATOM 131 1HG MET B 12 -0.095 7.029 1.486 1.00 0.00 PROT H
ATOM 132 2HG MET B 12 -1.731 7.709 1.706 1.00 0.00 PROT H
ATOM 133 1HE MET B 12 -1.198 10.376 4.329 1.00 0.00 PROT H
ATOM 134 2HE MET B 12 -1.510 10.142 2.592 1.00 0.00 PROT H
ATOM 135 3HE MET B 12 -2.461 9.240 3.796 1.00 0.00 PROT H
ATOM 136 H ARG B 13 0.204 5.153 5.624 1.00 0.00 PROT H
ATOM 137 HA ARG B 13 -1.353 2.656 6.173 1.00 0.00 PROT H
ATOM 138 1HB ARG B 13 0.909 3.846 7.846 1.00 0.00 PROT H
ATOM 139 2HB ARG B 13 1.069 2.448 6.747 1.00 0.00 PROT H
ATOM 140 1HG ARG B 13 -0.734 2.640 9.188 1.00 0.00 PROT H
ATOM 141 2HG ARG B 13 -0.673 1.258 8.059 1.00 0.00 PROT H
ATOM 142 1HD ARG B 13 0.662 1.035 10.232 1.00 0.00 PROT H
ATOM 143 2HD ARG B 13 1.536 0.688 8.714 1.00 0.00 PROT H
ATOM 144 HE ARG B 13 3.110 2.140 9.332 1.00 0.00 PROT H
ATOM 145 1HH1 ARG B 13 0.528 4.161 12.055 1.00 0.00 PROT H
ATOM 146 2HH1 ARG B 13 0.029 2.672 11.246 1.00 0.00 PROT H
ATOM 147 HH2 ARG B 13 2.636 5.215 11.242 1.00 0.00 PROT H
ATOM 148 HA PRO B 14 -3.382 6.238 7.991 1.00 0.00 PROT H
ATOM 149 1HD PRO B 14 -3.623 2.272 7.086 1.00 0.00 PROT H
ATOM 150 2HD PRO B 14 -3.619 3.410 5.711 1.00 0.00 PROT H
ATOM 151 1HB PRO B 14 -5.494 5.790 6.890 1.00 0.00 PROT H
ATOM 152 2HB PRO B 14 -6.005 5.123 8.465 1.00 0.00 PROT H
ATOM 153 1HG PRO B 14 -5.716 2.969 7.790 1.00 0.00 PROT H
ATOM 154 2HG PRO B 14 -5.869 3.669 6.155 1.00 0.00 PROT H
ATOM 155 H CYS B 15 -4.393 7.129 9.859 1.00 0.00 PROT H
ATOM 156 HA CYS B 15 -4.845 5.366 12.173 1.00 0.00 PROT H
ATOM 157 1HB CYS B 15 -2.476 5.845 12.424 1.00 0.00 PROT H
ATOM 158 2HB CYS B 15 -2.765 7.587 12.162 1.00 0.00 PROT H
ATOM 159 HG CYS B 15 -2.645 7.111 14.946 1.00 0.00 PROT H
ATOM 160 H TRP B 16 -6.486 6.415 13.522 1.00 0.00 PROT H
ATOM 161 HA TRP B 16 -7.563 8.923 12.399 1.00 0.00 PROT H
ATOM 162 1HB TRP B 16 -9.219 8.429 14.478 1.00 0.00 PROT H
ATOM 163 2HB TRP B 16 -8.548 6.789 14.263 1.00 0.00 PROT H
ATOM 164 HD1 TRP B 16 -9.696 5.371 12.501 1.00 0.00 PROT H
ATOM 165 HE1 TRP B 16 -11.514 5.906 10.470 1.00 0.00 PROT H
ATOM 166 HE3 TRP B 16 -9.674 10.477 12.693 1.00 0.00 PROT H
ATOM 167 HZ2 TRP B 16 -12.720 8.177 9.406 1.00 0.00 PROT H
ATOM 168 HZ3 TRP B 16 -11.195 11.759 11.228 1.00 0.00 PROT H
ATOM 169 HH2 TRP B 16 -12.709 10.635 9.665 1.00 0.00 PROT H
ATOM 170 1H PHE B 20 -5.472 20.765 22.226 1.00 0.00 PROT H
ATOM 171 2H PHE B 20 -6.642 21.919 22.039 1.00 0.00 PROT H
ATOM 172 HA PHE B 20 -4.479 21.893 23.635 1.00 0.00 PROT H
ATOM 173 1HB PHE B 20 -3.721 24.361 22.840 1.00 0.00 PROT H
ATOM 174 2HB PHE B 20 -4.372 23.825 21.267 1.00 0.00 PROT H
ATOM 175 HD1 PHE B 20 -3.391 21.860 20.109 1.00 0.00 PROT H
ATOM 176 HD2 PHE B 20 -1.727 23.431 23.759 1.00 0.00 PROT H
ATOM 177 HE1 PHE B 20 -1.250 20.702 19.639 1.00 0.00 PROT H
ATOM 178 HE2 PHE B 20 0.396 22.228 23.306 1.00 0.00 PROT H
ATOM 179 HZ PHE B 20 0.645 20.886 21.232 1.00 0.00 PROT H
ATOM 180 H GLN B 21 -4.919 23.336 25.438 1.00 0.00 PROT H
ATOM 181 HA GLN B 21 -7.398 24.839 25.363 1.00 0.00 PROT H
ATOM 182 1HB GLN B 21 -5.433 25.773 27.355 1.00 0.00 PROT H
ATOM 183 2HB GLN B 21 -5.673 24.004 27.383 1.00 0.00 PROT H
ATOM 184 1HG GLN B 21 -7.232 24.972 28.932 1.00 0.00 PROT H
ATOM 185 2HG GLN B 21 -8.154 24.433 27.501 1.00 0.00 PROT H
ATOM 186 1HE2 GLN B 21 -7.125 28.249 28.080 1.00 0.00 PROT H
ATOM 187 2HE2 GLN B 21 -8.417 27.867 29.040 1.00 0.00 PROT H
ATOM 188 H LEU B 22 -7.451 27.356 25.458 1.00 0.00 PROT H
ATOM 189 HA LEU B 22 -5.824 28.097 23.251 1.00 0.00 PROT H
ATOM 190 1HB LEU B 22 -7.789 29.804 24.877 1.00 0.00 PROT H
ATOM 191 2HB LEU B 22 -7.073 30.309 23.322 1.00 0.00 PROT H
ATOM 192 HG LEU B 22 -9.060 28.069 23.832 1.00 0.00 PROT H
ATOM 193 1HD1 LEU B 22 -9.877 30.421 23.532 1.00 0.00 PROT H
ATOM 194 2HD1 LEU B 22 -9.022 30.497 21.973 1.00 0.00 PROT H
ATOM 195 3HD1 LEU B 22 -10.377 29.364 22.190 1.00 0.00 PROT H
ATOM 196 1HD2 LEU B 22 -7.346 27.169 22.361 1.00 0.00 PROT H
ATOM 197 2HD2 LEU B 22 -8.879 27.439 21.498 1.00 0.00 PROT H
ATOM 198 3HD2 LEU B 22 -7.524 28.572 21.281 1.00 0.00 PROT H
ATOM 199 H ASP B 23 -5.537 28.698 26.774 1.00 0.00 PROT H
ATOM 200 HA ASP B 23 -3.484 30.688 26.217 1.00 0.00 PROT H
ATOM 201 HT ASP B 23 -2.554 27.901 26.314 1.00 0.00 PROT H
ATOM 202 1HB ASP B 23 -4.911 30.851 28.280 1.00 0.00 PROT H
ATOM 203 2HB ASP B 23 -3.174 30.778 28.683 1.00 0.00 PROT H
ATOM 204 HD2 ASP B 23 -3.886 28.279 30.867 1.00 0.00 PROT H
ATOM 205 HXT TRP B 16 -6.252 10.612 15.140 1.00 0.00 PROT H
HETATM 206 1H HOH B 16 8.228 17.153 31.388 1.00 0.00 PROT H
HETATM 207 2H HOH B 16 7.033 17.668 32.159 1.00 0.00 PROT H
HETATM 208 H1 SO4 B 14 1.726 9.953 24.355 1.00 0.00 PROT H
HETATM 209 H2 SO4 B 14 3.791 13.162 25.607 1.00 0.00 PROT H
HETATM 210 H1 PO4 B 15 -0.325 11.536 20.245 1.00 0.00 PROT H
HETATM 211 H2 PO4 B 15 1.333 15.119 21.211 1.00 0.00 PROT H
HETATM 212 H3 PO4 B 15 -1.302 13.368 16.751 1.00 0.00 PROT H
END
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