Mercurial > repos > chemteam > md_converter
diff test-data/str.gro @ 7:ccfbd956a2d3 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 6ad78fe2018af0202f86c56b83dbbab9f9ee1e51"
| author | chemteam |
|---|---|
| date | Thu, 11 Mar 2021 19:57:47 +0000 |
| parents | acce5039ece7 |
| children |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/str.gro Thu Mar 11 19:57:47 2021 +0000 @@ -0,0 +1,734 @@ +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