Mercurial > repos > chemteam > md_converter
view test-data/str.gro @ 9:ba83f0923369 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit a6a1b0dc37ce54aae5e88dba50a1b8056739f443"
| author | chemteam |
|---|---|
| date | Wed, 14 Jul 2021 11:15:09 +0000 |
| parents | acce5039ece7 |
| children |
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VILLIN 731 42LEU N 1 -0.740 0.981 0.791 42LEU CA 2 -0.643 0.930 0.699 42LEU C 3 -0.500 0.953 0.746 42LEU O 4 -0.481 1.044 0.827 42LEU CB 5 -0.659 1.007 0.564 42LEU CG 6 -0.788 0.986 0.487 42LEU CD1 7 -0.795 1.079 0.365 42LEU CD2 8 -0.797 0.842 0.442 42LEU H1 9 -0.822 0.966 0.760 42LEU H2 10 -0.727 1.069 0.802 42LEU H3 11 -0.730 0.940 0.870 42LEU HA 12 -0.658 0.834 0.685 42LEU HB2 13 -0.650 1.101 0.582 42LEU HB3 14 -0.586 0.981 0.506 42LEU HG 15 -0.864 1.006 0.546 42LEU HD11 16 -0.790 1.170 0.394 42LEU HD12 17 -0.878 1.065 0.319 42LEU HD13 18 -0.722 1.060 0.306 42LEU HD21 19 -0.879 0.828 0.394 42LEU HD22 20 -0.795 0.784 0.519 42LEU HD23 21 -0.723 0.822 0.385 43SER N 22 -0.403 0.881 0.699 43SER CA 23 -0.263 0.912 0.722 43SER C 24 -0.233 1.045 0.654 43SER O 25 -0.305 1.093 0.565 43SER CB 26 -0.173 0.802 0.664 43SER OG 27 -0.181 0.807 0.525 43SER H 28 -0.423 0.812 0.652 43SER HA 29 -0.247 0.920 0.818 43SER HB2 30 -0.081 0.816 0.693 43SER HB3 31 -0.202 0.715 0.696 43SER HG 32 -0.133 0.749 0.493 44ASP N 33 -0.121 1.103 0.695 44ASP CA 34 -0.081 1.231 0.640 44ASP C 35 -0.048 1.212 0.492 44ASP O 36 -0.073 1.299 0.410 44ASP CB 37 0.029 1.300 0.719 44ASP CG 38 -0.016 1.358 0.853 44ASP OD1 39 -0.138 1.354 0.874 44ASP OD2 40 0.074 1.401 0.928 44ASP H 41 -0.072 1.064 0.754 44ASP HA 42 -0.160 1.290 0.644 44ASP HB2 43 0.100 1.236 0.736 44ASP HB3 44 0.066 1.372 0.665 45GLU N 45 0.010 1.094 0.461 45GLU CA 46 0.038 1.065 0.322 45GLU C 47 -0.089 1.054 0.238 45GLU O 48 -0.097 1.106 0.126 45GLU CB 49 0.125 0.938 0.310 45GLU CB 50 0.118 0.932 0.316 45GLU CG 51 0.273 0.969 0.327 45GLU CG 52 0.248 0.934 0.389 45GLU CD 53 0.328 1.060 0.220 45GLU CD 54 0.260 0.919 0.537 45GLU OE1 55 0.336 1.020 0.101 45GLU OE1 56 0.381 0.911 0.577 45GLU OE2 57 0.367 1.175 0.251 45GLU OE2 58 0.163 0.915 0.615 45GLU H 59 0.030 1.038 0.522 45GLU HA 60 0.090 1.140 0.286 45GLU HB2 61 0.098 0.874 0.377 45GLU HB2 62 0.063 0.861 0.354 45GLU HB3 63 0.111 0.897 0.223 45GLU HB3 64 0.134 0.909 0.223 45GLU HG2 65 0.287 1.010 0.414 45GLU HG2 66 0.302 0.863 0.349 45GLU HG3 67 0.323 0.886 0.326 45GLU HG3 68 0.291 1.018 0.366 46ASP N 69 -0.190 0.980 0.287 46ASP CA 70 -0.314 0.971 0.217 46ASP C 71 -0.381 1.107 0.204 46ASP O 72 -0.443 1.134 0.101 46ASP CB 73 -0.409 0.871 0.278 46ASP CG 74 -0.376 0.725 0.265 46ASP OD1 75 -0.276 0.696 0.195 46ASP OD2 76 -0.446 0.636 0.321 46ASP H 77 -0.180 0.938 0.362 46ASP HA 78 -0.294 0.940 0.126 46ASP HB2 79 -0.416 0.891 0.373 46ASP HB3 80 -0.497 0.885 0.240 47PHE N 81 -0.378 1.187 0.307 47PHE CA 82 -0.440 1.319 0.299 47PHE C 83 -0.382 1.400 0.186 47PHE O 84 -0.452 1.463 0.108 47PHE CB 85 -0.419 1.391 0.436 47PHE CG 86 -0.489 1.527 0.443 47PHE CD1 87 -0.438 1.638 0.384 47PHE CD2 88 -0.610 1.535 0.509 47PHE CE1 89 -0.501 1.758 0.386 47PHE CE2 90 -0.676 1.654 0.512 47PHE CZ 91 -0.624 1.765 0.450 47PHE H 92 -0.339 1.163 0.380 47PHE HA 93 -0.537 1.308 0.283 47PHE HB2 94 -0.453 1.334 0.506 47PHE HB3 95 -0.324 1.403 0.451 47PHE HD1 96 -0.356 1.631 0.342 47PHE HD2 97 -0.646 1.461 0.551 47PHE HE1 98 -0.463 1.833 0.345 47PHE HE2 99 -0.757 1.660 0.557 47PHE HZ 100 -0.672 1.845 0.450 48LYS N 101 -0.244 1.402 0.181 48LYS CA 102 -0.181 1.477 0.075 48LYS C 103 -0.219 1.423 -0.064 48LYS O 104 -0.234 1.501 -0.156 48LYS CB 105 -0.029 1.474 0.091 48LYS CG 106 0.050 1.549 -0.016 48LYS CD 107 0.200 1.546 0.001 48LYS CE 108 0.264 1.555 -0.137 48LYS NZ 109 0.412 1.543 -0.132 48LYS H 110 -0.197 1.360 0.239 48LYS HA 111 -0.211 1.570 0.082 48LYS HB2 112 -0.007 1.512 0.177 48LYS HB3 113 -0.000 1.382 0.091 48LYS HG2 114 0.029 1.510 -0.103 48LYS HG3 115 0.021 1.641 -0.018 48LYS HD2 116 0.229 1.621 0.056 48LYS HD3 117 0.227 1.464 0.045 48LYS HE2 118 0.229 1.484 -0.193 48LYS HE3 119 0.240 1.639 -0.178 48LYS HZ1 120 0.445 1.545 -0.215 48LYS HZ2 121 0.435 1.467 -0.093 48LYS HZ3 122 0.446 1.612 -0.086 49ALA N 123 -0.230 1.293 -0.078 49ALA CA 124 -0.271 1.234 -0.205 49ALA C 125 -0.412 1.279 -0.242 49ALA O 126 -0.440 1.317 -0.357 49ALA CB 127 -0.264 1.083 -0.197 49ALA H 128 -0.213 1.242 -0.012 49ALA HA 129 -0.209 1.265 -0.275 49ALA HB1 130 -0.175 1.056 -0.174 49ALA HB2 131 -0.289 1.046 -0.281 49ALA HB3 132 -0.325 1.052 -0.129 50VAL N 133 -0.504 1.270 -0.146 50VAL CA 134 -0.646 1.303 -0.175 50VAL C 135 -0.665 1.452 -0.204 50VAL O 136 -0.731 1.491 -0.303 50VAL CB 137 -0.737 1.256 -0.062 50VAL CG1 138 -0.879 1.309 -0.080 50VAL CG2 139 -0.741 1.101 -0.055 50VAL H 140 -0.481 1.245 -0.066 50VAL HA 141 -0.672 1.254 -0.256 50VAL HB 142 -0.702 1.289 0.023 50VAL HG11 143 -0.934 1.279 -0.007 50VAL HG12 144 -0.915 1.278 -0.163 50VAL HG13 145 -0.877 1.405 -0.080 50VAL HG21 146 -0.651 1.068 -0.044 50VAL HG22 147 -0.778 1.066 -0.137 50VAL HG23 148 -0.795 1.074 0.019 51PHE N 149 -0.605 1.538 -0.122 51PHE CA 150 -0.635 1.681 -0.132 51PHE C 151 -0.528 1.763 -0.205 51PHE O 152 -0.552 1.883 -0.226 51PHE CB 153 -0.654 1.740 0.014 51PHE CG 154 -0.780 1.678 0.076 51PHE CD1 155 -0.903 1.718 0.030 51PHE CD2 156 -0.775 1.583 0.174 51PHE CE1 157 -1.020 1.664 0.079 51PHE CE2 158 -0.892 1.525 0.228 51PHE CZ 159 -1.015 1.567 0.181 51PHE H 160 -0.549 1.510 -0.064 51PHE HA 161 -0.719 1.691 -0.180 51PHE HB2 162 -0.576 1.719 0.068 51PHE HB3 163 -0.663 1.836 0.009 51PHE HD1 164 -0.908 1.784 -0.036 51PHE HD2 165 -0.693 1.556 0.207 51PHE HE1 166 -1.102 1.692 0.045 51PHE HE2 167 -0.886 1.459 0.293 51PHE HZ 168 -1.094 1.533 0.216 52GLY N 169 -0.416 1.702 -0.240 52GLY CA 170 -0.315 1.773 -0.316 52GLY C 171 -0.234 1.875 -0.244 52GLY O 172 -0.171 1.962 -0.307 52GLY H 173 -0.403 1.620 -0.218 52GLY HA2 174 -0.255 1.708 -0.354 52GLY HA3 175 -0.359 1.818 -0.390 53MET N 176 -0.232 1.867 -0.110 53MET CA 177 -0.154 1.956 -0.026 53MET C 178 -0.148 1.893 0.112 53MET O 179 -0.228 1.801 0.141 53MET CB 180 -0.211 2.097 -0.023 53MET CG 181 -0.342 2.107 0.054 53MET SD 182 -0.417 2.271 0.046 53MET CE 183 -0.481 2.271 -0.119 53MET H 184 -0.280 1.806 -0.072 53MET HA 185 -0.063 1.960 -0.062 53MET HB2 186 -0.146 2.157 0.017 53MET HB3 187 -0.226 2.127 -0.114 53MET HG2 188 -0.404 2.042 0.018 53MET HG3 189 -0.325 2.084 0.147 53MET HE1 190 -0.524 2.354 -0.137 53MET HE2 191 -0.544 2.199 -0.129 53MET HE3 192 -0.409 2.258 -0.181 54THR N 193 -0.058 1.940 0.195 54THR CA 194 -0.052 1.889 0.330 54THR C 195 -0.171 1.935 0.417 54THR O 196 -0.238 2.035 0.386 54THR CB 197 0.079 1.927 0.401 54THR OG1 198 0.081 2.071 0.404 54THR CG2 199 0.207 1.880 0.329 54THR H 200 -0.004 2.001 0.169 54THR HA 201 -0.055 1.791 0.325 54THR HB 202 0.079 1.893 0.492 54THR HG1 203 0.149 2.096 0.442 54THR HG21 204 0.284 1.907 0.379 54THR HG22 205 0.210 1.919 0.241 54THR HG23 206 0.205 1.784 0.321 55ARG N 207 -0.189 1.868 0.528 55ARG CA 208 -0.284 1.916 0.629 55ARG C 209 -0.256 2.059 0.673 55ARG O 210 -0.349 2.136 0.690 55ARG CB 211 -0.278 1.831 0.753 55ARG CG 212 -0.322 1.690 0.741 55ARG CD 213 -0.340 1.638 0.887 55ARG NE 214 -0.361 1.495 0.860 55ARG CZ 215 -0.484 1.447 0.847 55ARG NH1 216 -0.593 1.522 0.861 55ARG NH2 217 -0.493 1.319 0.819 55ARG H 218 -0.146 1.796 0.541 55ARG HA 219 -0.374 1.911 0.592 55ARG HB2 220 -0.187 1.831 0.786 55ARG HB3 221 -0.333 1.873 0.822 55ARG HG2 222 -0.406 1.684 0.693 55ARG HG3 223 -0.255 1.637 0.695 55ARG HD2 224 -0.261 1.653 0.941 55ARG HD3 225 -0.418 1.678 0.930 55ARG HE 226 -0.293 1.443 0.852 55ARG HH11 227 -0.671 1.488 0.851 55ARG HH12 228 -0.586 1.606 0.879 55ARG HH21 229 -0.570 1.282 0.809 55ARG HH22 230 -0.421 1.272 0.811 56SER N 231 -0.128 2.089 0.692 56SER CA 232 -0.095 2.223 0.734 56SER C 233 -0.142 2.325 0.631 56SER O 234 -0.189 2.432 0.667 56SER CB 235 0.057 2.231 0.753 56SER CB 236 0.056 2.237 0.758 56SER OG 237 0.081 2.360 0.805 56SER OG 238 0.133 2.244 0.640 56SER H 239 -0.067 2.030 0.680 56SER HA 240 -0.139 2.241 0.820 56SER HB2 241 0.088 2.163 0.815 56SER HB2 242 0.072 2.317 0.811 56SER HB3 243 0.103 2.219 0.669 56SER HB3 244 0.086 2.161 0.810 56SER HG 245 0.057 2.416 0.750 56SER HG 246 0.121 2.177 0.596 57ALA N 247 -0.118 2.297 0.503 57ALA CA 248 -0.161 2.389 0.399 57ALA C 249 -0.310 2.406 0.398 57ALA O 250 -0.367 2.516 0.385 57ALA CB 251 -0.108 2.334 0.265 57ALA H 252 -0.078 2.224 0.482 57ALA HA 253 -0.119 2.476 0.415 57ALA HB1 254 -0.013 2.324 0.269 57ALA HB2 255 -0.131 2.394 0.194 57ALA HB3 256 -0.148 2.248 0.248 58PHE N 257 -0.378 2.289 0.403 58PHE CA 258 -0.525 2.289 0.395 58PHE C 259 -0.589 2.370 0.506 58PHE O 260 -0.692 2.436 0.488 58PHE CB 261 -0.567 2.141 0.394 58PHE CG 262 -0.711 2.110 0.361 58PHE CD1 263 -0.811 2.097 0.454 58PHE CD2 264 -0.746 2.091 0.229 58PHE CE1 265 -0.938 2.058 0.419 58PHE CE2 266 -0.870 2.054 0.188 58PHE CZ 267 -0.968 2.038 0.286 58PHE H 268 -0.335 2.215 0.411 58PHE HA 269 -0.551 2.329 0.309 58PHE HB2 270 -0.510 2.094 0.330 58PHE HB3 271 -0.548 2.104 0.482 58PHE HD1 272 -0.792 2.114 0.544 58PHE HD2 273 -0.681 2.103 0.164 58PHE HE1 274 -1.003 2.046 0.484 58PHE HE2 275 -0.889 2.039 0.098 58PHE HZ 276 -1.054 2.014 0.262 59ALA N 277 -0.524 2.366 0.624 59ALA CA 278 -0.574 2.433 0.739 59ALA C 279 -0.572 2.586 0.725 59ALA O 280 -0.636 2.658 0.803 59ALA CB 281 -0.497 2.387 0.863 59ALA H 282 -0.451 2.321 0.630 59ALA HA 283 -0.668 2.406 0.751 59ALA HB1 284 -0.501 2.291 0.869 59ALA HB2 285 -0.537 2.426 0.942 59ALA HB3 286 -0.406 2.416 0.856 60ASN N 287 -0.499 2.638 0.626 60ASN CA 288 -0.499 2.781 0.596 60ASN C 289 -0.616 2.826 0.507 60ASN O 290 -0.637 2.947 0.496 60ASN CB 291 -0.367 2.824 0.530 60ASN CG 292 -0.245 2.817 0.621 60ASN OD1 293 -0.259 2.808 0.743 60ASN ND2 294 -0.123 2.831 0.567 60ASN H 295 -0.450 2.585 0.578 60ASN HA 296 -0.507 2.828 0.681 60ASN HB2 297 -0.350 2.768 0.453 60ASN HB3 298 -0.376 2.915 0.499 60ASN HD21 299 -0.054 2.833 0.618 60ASN HD22 300 -0.114 2.838 0.482 61LEU N 301 -0.689 2.734 0.449 61LEU CA 302 -0.801 2.771 0.366 61LEU C 303 -0.916 2.816 0.453 61LEU O 304 -0.926 2.780 0.572 61LEU CB 305 -0.841 2.653 0.278 61LEU CG 306 -0.736 2.599 0.185 61LEU CD1 307 -0.785 2.472 0.120 61LEU CD2 308 -0.700 2.701 0.079 61LEU H 309 -0.670 2.651 0.461 61LEU HA 310 -0.774 2.845 0.309 61LEU HB2 311 -0.870 2.581 0.336 61LEU HB3 312 -0.918 2.680 0.225 61LEU HG 313 -0.655 2.578 0.237 61LEU HD11 314 -0.718 2.438 0.061 61LEU HD12 315 -0.865 2.490 0.071 61LEU HD13 316 -0.804 2.407 0.188 61LEU HD21 317 -0.632 2.664 0.021 61LEU HD22 318 -0.666 2.780 0.121 61LEU HD23 319 -0.778 2.722 0.027 62PRO N 320 -1.012 2.892 0.399 62PRO CA 321 -1.134 2.928 0.478 62PRO C 322 -1.200 2.805 0.533 62PRO O 323 -1.201 2.697 0.469 62PRO CB 324 -1.223 3.000 0.375 62PRO CG 325 -1.127 3.054 0.273 62PRO CD 326 -1.018 2.949 0.263 62PRO HA 327 -1.110 2.990 0.550 62PRO HB2 328 -1.286 2.938 0.334 62PRO HB3 329 -1.273 3.072 0.417 62PRO HG2 330 -1.171 3.067 0.187 62PRO HG3 331 -1.090 3.139 0.302 62PRO HD2 332 -1.041 2.882 0.198 62PRO HD3 333 -0.933 2.989 0.238 63LEU N 334 -1.259 2.816 0.649 63LEU CA 335 -1.321 2.699 0.710 63LEU C 336 -1.430 2.640 0.623 63LEU O 337 -1.443 2.518 0.614 63LEU CB 338 -1.375 2.730 0.849 63LEU CG 339 -1.272 2.785 0.947 63LEU CD1 340 -1.327 2.793 1.089 63LEU CD2 341 -1.143 2.703 0.948 63LEU H 342 -1.262 2.891 0.689 63LEU HA 343 -1.251 2.631 0.720 63LEU HB2 344 -1.447 2.794 0.841 63LEU HB3 345 -1.413 2.648 0.886 63LEU HG 346 -1.250 2.876 0.919 63LEU HD11 347 -1.260 2.828 1.148 63LEU HD12 348 -1.353 2.705 1.118 63LEU HD13 349 -1.404 2.850 1.090 63LEU HD21 350 -1.107 2.699 0.859 63LEU HD22 351 -1.161 2.615 0.980 63LEU HD23 352 -1.079 2.746 1.006 64TRP N 353 -1.514 2.721 0.563 64TRP CA 354 -1.621 2.669 0.479 64TRP C 355 -1.563 2.594 0.361 64TRP O 356 -1.622 2.498 0.310 64TRP CB 357 -1.720 2.774 0.430 64TRP CB 358 -1.707 2.788 0.430 64TRP CG 359 -1.650 2.872 0.343 64TRP CG 360 -1.803 2.819 0.543 64TRP CD1 361 -1.596 2.993 0.377 64TRP CD1 362 -1.780 2.905 0.646 64TRP CD2 363 -1.626 2.855 0.203 64TRP CD2 364 -1.933 2.764 0.565 64TRP NE1 365 -1.539 3.057 0.272 64TRP NE1 366 -1.887 2.908 0.730 64TRP CE2 367 -1.557 2.971 0.162 64TRP CE2 368 -1.983 2.822 0.682 64TRP CE3 369 -1.658 2.752 0.113 64TRP CE3 370 -2.011 2.672 0.495 64TRP CZ2 371 -1.518 2.985 0.027 64TRP CZ2 372 -2.109 2.790 0.732 64TRP CZ3 373 -1.618 2.768 -0.019 64TRP CZ3 374 -2.136 2.639 0.544 64TRP CH2 375 -1.549 2.884 -0.059 64TRP CH2 376 -2.184 2.698 0.661 64TRP H 377 -1.506 2.806 0.574 64TRP HA 378 -1.671 2.604 0.533 64TRP HB2 379 -1.791 2.731 0.380 64TRP HB2 380 -1.651 2.865 0.411 64TRP HB3 381 -1.760 2.820 0.506 64TRP HB3 382 -1.755 2.764 0.350 64TRP HD1 383 -1.599 3.028 0.463 64TRP HD1 384 -1.703 2.955 0.657 64TRP HE1 385 -1.501 3.134 0.273 64TRP HE1 386 -1.894 2.956 0.801 64TRP HE3 387 -1.701 2.681 0.134 64TRP HE3 388 -1.979 2.632 0.417 64TRP HZ2 389 -1.470 3.069 0.005 64TRP HZ2 390 -2.138 2.831 0.811 64TRP HZ3 391 -1.632 2.715 -0.089 64TRP HZ3 392 -2.192 2.580 0.504 64TRP HH2 393 -1.519 2.907 -0.149 64TRP HH2 394 -2.267 2.680 0.698 65LYS N 395 -1.449 2.639 0.313 65LYS CA 396 -1.384 2.575 0.197 65LYS C 397 -1.324 2.441 0.234 65LYS O 398 -1.332 2.345 0.160 65LYS CB 399 -1.280 2.665 0.135 65LYS CG 400 -1.232 2.614 0.001 65LYS CD 401 -1.181 2.721 -0.090 65LYS CE 402 -1.176 2.674 -0.234 65LYS NZ 403 -1.121 2.782 -0.317 65LYS H 404 -1.410 2.706 0.351 65LYS HA 405 -1.453 2.558 0.129 65LYS HB2 406 -1.318 2.754 0.123 65LYS HB3 407 -1.205 2.672 0.195 65LYS HG2 408 -1.161 2.549 0.016 65LYS HG3 409 -1.305 2.568 -0.043 65LYS HD2 410 -1.238 2.799 -0.083 65LYS HD3 411 -1.092 2.747 -0.062 65LYS HE2 412 -1.119 2.596 -0.241 65LYS HE3 413 -1.265 2.651 -0.265 65LYS HZ1 414 -1.118 2.756 -0.402 65LYS HZ2 415 -1.039 2.803 -0.290 65LYS HZ3 416 -1.174 2.854 -0.310 66GLN N 417 -1.262 2.434 0.354 66GLN CA 418 -1.215 2.304 0.403 66GLN C 419 -1.331 2.206 0.411 66GLN O 420 -1.319 2.091 0.367 66GLN CB 421 -1.154 2.319 0.540 66GLN CG 422 -1.027 2.404 0.545 66GLN CD 423 -0.972 2.414 0.684 66GLN OE1 424 -0.966 2.315 0.757 66GLN NE2 425 -0.928 2.534 0.722 66GLN H 426 -1.249 2.505 0.401 66GLN HA 427 -1.147 2.268 0.342 66GLN HB2 428 -1.220 2.359 0.599 66GLN HB3 429 -1.134 2.231 0.574 66GLN HG2 430 -0.960 2.364 0.487 66GLN HG3 431 -1.046 2.493 0.511 66GLN HE21 432 -0.893 2.545 0.800 66GLN HE22 433 -0.933 2.601 0.668 67GLN N 434 -1.445 2.250 0.464 67GLN CA 435 -1.562 2.164 0.473 67GLN C 436 -1.606 2.119 0.334 67GLN O 437 -1.633 2.002 0.310 67GLN CB 438 -1.677 2.229 0.551 67GLN CG 439 -1.796 2.137 0.564 67GLN CD 440 -1.919 2.200 0.629 67GLN OE1 441 -1.961 2.308 0.589 67GLN NE2 442 -1.974 2.134 0.729 67GLN H 443 -1.450 2.331 0.493 67GLN HA 444 -1.536 2.083 0.523 67GLN HB2 445 -1.645 2.253 0.640 67GLN HB3 446 -1.704 2.310 0.506 67GLN HG2 447 -1.821 2.106 0.475 67GLN HG3 448 -1.770 2.059 0.616 67GLN HE21 449 -2.043 2.166 0.769 67GLN HE22 450 -1.941 2.059 0.754 68HIS N 451 -1.617 2.213 0.242 68HIS CA 452 -1.658 2.183 0.105 68HIS C 453 -1.566 2.083 0.039 68HIS O 454 -1.611 1.987 -0.023 68HIS CB 455 -1.650 2.312 0.022 68HIS CB 456 -1.671 2.313 0.026 68HIS CG 457 -1.636 2.311 -0.127 68HIS CG 458 -1.749 2.269 -0.094 68HIS ND1 459 -1.536 2.347 -0.214 68HIS ND1 460 -1.709 2.301 -0.221 68HIS CD2 461 -1.732 2.263 -0.211 68HIS CD2 462 -1.857 2.192 -0.110 68HIS CE1 463 -1.566 2.329 -0.340 68HIS CE1 464 -1.796 2.249 -0.306 68HIS NE2 465 -1.688 2.278 -0.339 68HIS NE2 466 -1.891 2.180 -0.240 68HIS H 467 -1.600 2.295 0.263 68HIS HA 468 -1.749 2.149 0.105 68HIS HB2 469 -1.730 2.363 0.042 68HIS HB2 470 -1.719 2.381 0.077 68HIS HB3 471 -1.575 2.363 0.056 68HIS HB3 472 -1.584 2.348 0.001 68HIS HD1 473 -1.461 2.378 -0.188 68HIS HD1 474 -1.640 2.347 -0.243 68HIS HD2 475 -1.814 2.227 -0.185 68HIS HD2 476 -1.903 2.152 -0.040 68HIS HE1 477 -1.513 2.347 -0.415 68HIS HE1 478 -1.793 2.259 -0.398 69LEU N 479 -1.435 2.105 0.049 69LEU CA 480 -1.342 2.019 -0.021 69LEU C 481 -1.347 1.879 0.035 69LEU O 482 -1.336 1.780 -0.040 69LEU CB 483 -1.199 2.078 -0.017 69LEU CG 484 -1.177 2.208 -0.098 69LEU CD1 485 -1.042 2.271 -0.064 69LEU CD2 486 -1.192 2.188 -0.246 69LEU H 487 -1.406 2.171 0.097 69LEU HA 488 -1.370 2.015 -0.115 69LEU HB2 489 -1.176 2.096 0.075 69LEU HB3 490 -1.138 2.011 -0.050 69LEU HG 491 -1.246 2.272 -0.071 69LEU HD11 492 -1.035 2.282 0.032 69LEU HD12 493 -1.034 2.356 -0.106 69LEU HD13 494 -0.971 2.213 -0.094 69LEU HD21 495 -1.278 2.148 -0.264 69LEU HD22 496 -1.123 2.129 -0.277 69LEU HD23 497 -1.185 2.272 -0.291 70LYS N 498 -1.360 1.867 0.165 70LYS CA 499 -1.373 1.736 0.226 70LYS C 500 -1.503 1.666 0.183 70LYS O 501 -1.504 1.549 0.142 70LYS CB 502 -1.364 1.742 0.378 70LYS CG 503 -1.224 1.773 0.423 70LYS CD 504 -1.207 1.761 0.571 70LYS CE 505 -1.097 1.678 0.623 70LYS NZ 506 -1.079 1.721 0.764 70LYS H 507 -1.362 1.938 0.215 70LYS HA 508 -1.298 1.682 0.194 70LYS HB2 509 -1.424 1.810 0.411 70LYS HB3 510 -1.391 1.656 0.415 70LYS HG2 511 -1.162 1.712 0.379 70LYS HG3 512 -1.201 1.863 0.396 70LYS HD2 513 -1.197 1.850 0.606 70LYS HD3 514 -1.290 1.725 0.606 70LYS HE2 515 -1.120 1.584 0.618 70LYS HE3 516 -1.016 1.693 0.572 70LYS HZ1 517 -1.013 1.674 0.801 70LYS HZ2 518 -1.154 1.707 0.809 70LYS HZ3 519 -1.058 1.808 0.766 71LYS N 520 -1.615 1.737 0.187 71LYS CA 521 -1.742 1.676 0.147 71LYS C 522 -1.739 1.635 -0.001 71LYS O 523 -1.796 1.532 -0.036 71LYS CB 524 -1.858 1.769 0.183 71LYS CG 525 -1.875 1.772 0.338 71LYS CD 526 -1.996 1.842 0.393 71LYS CE 527 -2.027 1.823 0.541 71LYS NZ 528 -2.165 1.877 0.567 71LYS H 529 -1.613 1.819 0.214 71LYS HA 530 -1.753 1.594 0.199 71LYS HB2 531 -1.839 1.859 0.151 71LYS HB3 532 -1.939 1.738 0.141 71LYS HG2 533 -1.877 1.680 0.369 71LYS HG3 534 -1.796 1.814 0.376 71LYS HD2 535 -1.985 1.937 0.377 71LYS HD3 536 -2.073 1.812 0.343 71LYS HE2 537 -2.023 1.729 0.564 71LYS HE3 538 -1.962 1.870 0.595 71LYS HZ1 539 -2.185 1.867 0.653 71LYS HZ2 540 -2.224 1.833 0.517 71LYS HZ3 541 -2.167 1.964 0.545 72GLU N 542 -1.680 1.716 -0.086 72GLU CA 543 -1.670 1.681 -0.226 72GLU C 544 -1.596 1.549 -0.248 72GLU O 545 -1.624 1.482 -0.347 72GLU CB 546 -1.602 1.792 -0.306 72GLU CG 547 -1.687 1.914 -0.338 72GLU CD 548 -1.805 1.882 -0.426 72GLU OE1 549 -1.926 1.905 -0.389 72GLU OE2 550 -1.782 1.830 -0.539 72GLU H 551 -1.646 1.790 -0.058 72GLU HA 552 -1.761 1.670 -0.261 72GLU HB2 553 -1.524 1.821 -0.257 72GLU HB3 554 -1.572 1.754 -0.390 72GLU HG2 555 -1.719 1.953 -0.255 72GLU HG3 556 -1.632 1.981 -0.382 73LYS N 557 -1.504 1.514 -0.159 73LYS CA 558 -1.424 1.393 -0.167 73LYS C 559 -1.488 1.282 -0.081 73LYS O 560 -1.433 1.173 -0.064 73LYS CB 561 -1.279 1.419 -0.128 73LYS CG 562 -1.193 1.502 -0.221 73LYS CD 563 -1.155 1.431 -0.348 73LYS CE 564 -1.065 1.513 -0.441 73LYS NZ 565 -1.135 1.626 -0.501 73LYS H 566 -1.491 1.566 -0.092 73LYS HA 567 -1.425 1.362 -0.260 73LYS HB2 568 -1.279 1.463 -0.041 73LYS HB3 569 -1.236 1.333 -0.116 73LYS HG2 570 -1.241 1.583 -0.243 73LYS HG3 571 -1.112 1.527 -0.174 73LYS HD2 572 -1.110 1.349 -0.325 73LYS HD3 573 -1.237 1.408 -0.396 73LYS HE2 574 -0.989 1.545 -0.391 73LYS HE3 575 -1.032 1.455 -0.512 73LYS HZ1 576 -1.080 1.669 -0.555 73LYS HZ2 577 -1.163 1.681 -0.437 73LYS HZ3 578 -1.205 1.596 -0.548 74GLY N 579 -1.608 1.304 -0.028 74GLY CA 580 -1.675 1.206 0.053 74GLY C 581 -1.622 1.182 0.194 74GLY O 582 -1.658 1.075 0.249 74GLY H 583 -1.646 1.380 -0.042 74GLY HA2 584 -1.768 1.232 0.060 74GLY HA3 585 -1.673 1.121 0.005 75LEU N 586 -1.549 1.279 0.247 75LEU CA 587 -1.484 1.280 0.379 75LEU C 588 -1.543 1.387 0.470 75LEU O 589 -1.618 1.476 0.425 75LEU CB 590 -1.331 1.299 0.365 75LEU CG 591 -1.260 1.188 0.287 75LEU CD1 592 -1.130 1.223 0.217 75LEU CD2 593 -1.224 1.075 0.387 75LEU H 594 -1.540 1.350 0.199 75LEU HA 595 -1.500 1.193 0.421 75LEU HB2 596 -1.314 1.383 0.321 75LEU HB3 597 -1.292 1.304 0.454 75LEU HG 598 -1.323 1.152 0.221 75LEU HD11 599 -1.098 1.146 0.169 75LEU HD12 600 -1.065 1.250 0.282 75LEU HD13 601 -1.146 1.294 0.155 75LEU HD21 602 -1.302 1.049 0.436 75LEU HD22 603 -1.156 1.107 0.448 75LEU HD23 604 -1.189 1.000 0.338 76PHE N 605 -1.510 1.379 0.599 76PHE CA 606 -1.567 1.456 0.708 76PHE C 607 -1.460 1.545 0.769 76PHE O 608 -1.348 1.493 0.760 76PHE CB 609 -1.618 1.366 0.821 76PHE CB 610 -1.621 1.372 0.822 76PHE CG 611 -1.735 1.279 0.780 76PHE CG 612 -1.723 1.263 0.817 76PHE CD1 613 -1.739 1.145 0.814 76PHE CD1 614 -1.682 1.130 0.829 76PHE CD2 615 -1.838 1.336 0.707 76PHE CD2 616 -1.859 1.286 0.801 76PHE CE1 617 -1.847 1.068 0.777 76PHE CE1 618 -1.770 1.024 0.827 76PHE CE2 619 -1.946 1.258 0.667 76PHE CE2 620 -1.948 1.180 0.800 76PHE CZ 621 -1.948 1.125 0.702 76PHE CZ 622 -1.906 1.049 0.814 76PHE OXT 623 -1.490 1.649 0.830 76PHE H 624 -1.449 1.323 0.620 76PHE HA 625 -1.641 1.511 0.674 76PHE HB2 626 -1.545 1.309 0.851 76PHE HB2 627 -1.543 1.332 0.863 76PHE HB3 628 -1.644 1.422 0.896 76PHE HB3 629 -1.656 1.436 0.886 76PHE HD1 630 -1.670 1.108 0.863 76PHE HD1 631 -1.591 1.113 0.840 76PHE HD2 632 -1.835 1.426 0.684 76PHE HD2 633 -1.890 1.373 0.791 76PHE HE1 634 -1.851 0.978 0.802 76PHE HE1 635 -1.738 0.937 0.835 76PHE HE2 636 -2.016 1.295 0.618 76PHE HE2 637 -2.039 1.198 0.789 76PHE HZ 638 -2.020 1.072 0.675 76PHE HZ 639 -1.967 0.980 0.815 77SO4 S 640 -0.908 1.378 0.726 77SO4 S 641 -0.978 1.283 0.687 77SO4 O1 642 -0.911 1.370 0.577 77SO4 O1 643 -1.026 1.152 0.720 77SO4 O2 644 -0.790 1.293 0.763 77SO4 O2 645 -1.078 1.390 0.710 77SO4 O3 646 -1.053 1.379 0.747 77SO4 O3 647 -0.964 1.303 0.543 77SO4 O4 648 -0.865 1.509 0.769 77SO4 O4 649 -0.849 1.286 0.759 80ACT C 650 -1.490 3.344 0.474 80ACT C 651 -1.442 3.117 0.691 80ACT C 652 -1.454 3.103 0.688 80ACT O 653 -1.613 3.390 0.473 80ACT O 654 -1.319 3.082 0.738 80ACT O 655 -1.499 3.224 0.684 80ACT OXT 656 -1.413 3.389 0.387 80ACT OXT 657 -1.528 3.116 0.780 80ACT OXT 658 -1.334 3.079 0.707 80ACT CH3 659 -1.442 3.256 0.585 80ACT CH3 660 -1.485 3.025 0.576 80ACT CH3 661 -1.556 2.990 0.706 80ACT H1 662 -1.516 3.233 0.642 80ACT H1 663 -1.417 3.024 0.508 80ACT H1 664 -1.644 3.023 0.687 80ACT H2 665 -1.376 3.303 0.637 80ACT H2 666 -1.567 3.057 0.538 80ACT H2 667 -1.553 2.959 0.797 80ACT H3 668 -1.404 3.176 0.549 80ACT H3 669 -1.497 2.936 0.609 80ACT H3 670 -1.535 2.918 0.646 1001HOH O 671 -0.055 0.588 0.430 1002HOH O 672 -1.160 3.046 0.794 1002HOH O 673 -1.510 3.330 0.181 1003HOH O 674 0.082 1.887 0.748 1004HOH O 675 -1.409 2.327 0.827 1005HOH O 676 -0.969 1.884 -0.349 1006HOH O 677 -0.601 2.026 0.755 1007HOH O 678 -1.508 1.347 -0.543 1008HOH O 679 -0.043 1.588 0.497 1009HOH O 680 -1.224 1.832 -0.298 1010HOH O 681 -0.825 2.924 0.792 1011HOH O 682 -1.985 1.374 0.127 1012HOH O 683 -0.019 1.894 -0.528 1013HOH O 684 -0.062 0.704 0.040 1014HOH O 685 -1.648 1.857 0.744 1015HOH O 686 -0.811 3.159 0.420 1016HOH O 687 -0.495 0.642 0.563 1017HOH O 688 0.107 1.130 -0.070 1018HOH O 689 -0.788 2.018 -0.184 1019HOH O 690 -0.879 3.255 0.161 1020HOH O 691 -0.796 2.573 0.996 1021HOH O 692 -0.230 1.267 1.124 1022HOH O 693 -0.168 2.595 0.883 1023HOH O 694 -0.300 0.431 0.586 1024HOH O 695 -1.908 1.350 0.400 1025HOH O 696 0.028 1.014 0.922 1026HOH O 697 -1.242 1.445 1.006 1027HOH O 698 0.125 2.829 0.709 1028HOH O 699 -1.359 1.529 -0.622 1029HOH O 700 -0.785 2.240 -0.343 1030HOH O 701 -1.340 1.939 -0.520 1031HOH O 702 0.025 1.710 0.943 1032HOH O 703 0.104 1.276 -0.315 1033HOH O 704 0.343 1.985 0.760 1034HOH O 705 -1.476 2.066 0.833 1035HOH O 706 0.057 2.125 -0.683 1036HOH O 707 -0.053 1.495 -0.354 1037HOH O 708 -0.761 1.705 -0.466 1038HOH O 709 -0.899 2.464 -0.315 1039HOH O 710 -2.142 2.447 0.746 1040HOH O 711 -1.817 0.921 0.386 1041HOH O 712 -0.969 3.221 0.629 1042HOH O 713 -1.110 2.071 0.799 1043HOH O 714 -0.590 0.576 0.769 1044HOH O 715 -1.603 1.958 -0.612 1045HOH O 716 -1.987 1.820 -0.149 1046HOH O 717 -0.549 2.104 -0.459 1047HOH O 718 -2.020 1.331 -0.271 1048HOH O 719 -0.945 2.071 -0.555 1049HOH O 720 -1.675 2.901 0.948 1050HOH O 721 -0.138 2.966 0.948 1051HOH O 722 -2.125 1.827 0.836 1052HOH O 723 -1.884 1.674 -0.680 1053HOH O 724 -1.102 3.425 0.199 1054HOH O 725 -1.145 2.519 -0.516 1055HOH O 726 -1.854 1.485 -0.426 1056HOH O 727 -1.414 3.478 0.821 1057HOH O 728 -0.549 3.134 0.688 1058HOH O 729 -0.869 3.014 0.998 1059HOH O 730 -0.186 2.259 -0.680 1060HOH O 731 -1.300 3.317 0.000 3.21550 2.78470 5.68630 0.00000 0.00000 -1.60775 0.00000 0.00000 0.00000