USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 166 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 498 CYS SG : rot -127:sc= -1.81 USER MOD Set 1.2: A 501 CYS SG : rot 170:sc= 0.841 USER MOD Set 1.3: A 514 HIS : no HD1:sc= 0.155 K(o=-0.81,f=-6.8!) USER MOD Set 1.4: A 518 CYS SG : rot 133:sc= 0.0118 USER MOD Single : A 496 HIS :FLIP no HD1:sc= -1.77 F(o=-4.3!,f=-1.8) USER MOD Single : A 497 SER OG : rot 180:sc= 0.00241 USER MOD Single : A 500 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0552) USER MOD Single : A 510 THR OG1 : rot 180:sc= -0.784 USER MOD Single : A 512 GLN : amide:sc= -0.662 X(o=-0.66,f=-0.25) USER MOD Single : A 516 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N HIS A 496 6.151 3.152 -1.830 1.00 0.00 N ATOM 105 CA HIS A 496 4.940 2.837 -2.581 1.00 0.00 C ATOM 106 C HIS A 496 3.700 3.082 -1.730 1.00 0.00 C ATOM 107 O HIS A 496 3.191 2.172 -1.082 1.00 0.00 O ATOM 108 CB HIS A 496 4.964 1.382 -3.050 1.00 0.00 C ATOM 109 CG HIS A 496 6.336 0.874 -3.369 1.00 0.00 C ATOM 110 ND1 HIS A 496 7.426 0.723 -2.583 1.00 0.00 N flip ATOM 111 CD2 HIS A 496 6.712 0.452 -4.627 1.00 0.00 C flip ATOM 112 CE1 HIS A 496 8.431 0.219 -3.371 1.00 0.00 C flip ATOM 113 NE2 HIS A 496 7.974 0.063 -4.600 1.00 0.00 N flip ATOM 0 HA HIS A 496 4.904 3.491 -3.452 1.00 0.00 H new ATOM 0 HB2 HIS A 496 4.524 0.753 -2.276 1.00 0.00 H new ATOM 0 HB3 HIS A 496 4.335 1.285 -3.935 1.00 0.00 H new ATOM 0 HD2 HIS A 496 6.074 0.441 -5.498 1.00 0.00 H new ATOM 0 HE1 HIS A 496 9.433 -0.012 -3.040 1.00 0.00 H new ATOM 0 HE2 HIS A 496 8.505 -0.297 -5.393 1.00 0.00 H new ATOM 122 N SER A 497 3.224 4.318 -1.738 1.00 0.00 N ATOM 123 CA SER A 497 2.049 4.694 -0.962 1.00 0.00 C ATOM 124 C SER A 497 0.764 4.252 -1.655 1.00 0.00 C ATOM 125 O SER A 497 0.673 4.254 -2.882 1.00 0.00 O ATOM 126 CB SER A 497 2.025 6.207 -0.737 1.00 0.00 C ATOM 127 OG SER A 497 2.142 6.907 -1.963 1.00 0.00 O ATOM 0 H SER A 497 3.635 5.082 -2.275 1.00 0.00 H new ATOM 0 HA SER A 497 2.109 4.188 0.001 1.00 0.00 H new ATOM 0 HB2 SER A 497 1.096 6.489 -0.241 1.00 0.00 H new ATOM 0 HB3 SER A 497 2.841 6.492 -0.073 1.00 0.00 H new ATOM 0 HG SER A 497 2.122 7.872 -1.792 1.00 0.00 H new ATOM 133 N CYS A 498 -0.222 3.865 -0.851 1.00 0.00 N ATOM 134 CA CYS A 498 -1.505 3.405 -1.369 1.00 0.00 C ATOM 135 C CYS A 498 -2.377 4.586 -1.800 1.00 0.00 C ATOM 136 O CYS A 498 -2.818 5.379 -0.967 1.00 0.00 O ATOM 137 CB CYS A 498 -2.226 2.590 -0.295 1.00 0.00 C ATOM 138 SG CYS A 498 -3.780 1.847 -0.841 1.00 0.00 S ATOM 0 H CYS A 498 -0.155 3.861 0.167 1.00 0.00 H new ATOM 0 HA CYS A 498 -1.323 2.780 -2.243 1.00 0.00 H new ATOM 0 HB2 CYS A 498 -1.561 1.799 0.051 1.00 0.00 H new ATOM 0 HB3 CYS A 498 -2.426 3.235 0.560 1.00 0.00 H new ATOM 0 HG CYS A 498 -4.731 2.177 -0.019 1.00 0.00 H new ATOM 143 N PRO A 499 -2.627 4.727 -3.117 1.00 0.00 N ATOM 144 CA PRO A 499 -3.438 5.826 -3.661 1.00 0.00 C ATOM 145 C PRO A 499 -4.911 5.744 -3.263 1.00 0.00 C ATOM 146 O PRO A 499 -5.649 6.720 -3.396 1.00 0.00 O ATOM 147 CB PRO A 499 -3.296 5.673 -5.183 1.00 0.00 C ATOM 148 CG PRO A 499 -2.152 4.737 -5.387 1.00 0.00 C ATOM 149 CD PRO A 499 -2.132 3.843 -4.183 1.00 0.00 C ATOM 0 HA PRO A 499 -3.097 6.787 -3.277 1.00 0.00 H new ATOM 0 HB2 PRO A 499 -4.210 5.276 -5.624 1.00 0.00 H new ATOM 0 HB3 PRO A 499 -3.105 6.635 -5.658 1.00 0.00 H new ATOM 0 HG2 PRO A 499 -2.280 4.158 -6.301 1.00 0.00 H new ATOM 0 HG3 PRO A 499 -1.213 5.283 -5.484 1.00 0.00 H new ATOM 0 HD2 PRO A 499 -2.772 2.971 -4.316 1.00 0.00 H new ATOM 0 HD3 PRO A 499 -1.129 3.473 -3.970 1.00 0.00 H new ATOM 157 N LYS A 500 -5.341 4.580 -2.783 1.00 0.00 N ATOM 158 CA LYS A 500 -6.733 4.395 -2.382 1.00 0.00 C ATOM 159 C LYS A 500 -7.056 5.189 -1.120 1.00 0.00 C ATOM 160 O LYS A 500 -8.079 5.870 -1.052 1.00 0.00 O ATOM 161 CB LYS A 500 -7.032 2.911 -2.156 1.00 0.00 C ATOM 162 CG LYS A 500 -7.283 2.139 -3.441 1.00 0.00 C ATOM 163 CD LYS A 500 -5.981 1.760 -4.127 1.00 0.00 C ATOM 164 CE LYS A 500 -6.224 1.245 -5.537 1.00 0.00 C ATOM 165 NZ LYS A 500 -6.570 2.345 -6.478 1.00 0.00 N ATOM 0 H LYS A 500 -4.751 3.757 -2.663 1.00 0.00 H new ATOM 0 HA LYS A 500 -7.363 4.767 -3.190 1.00 0.00 H new ATOM 0 HB2 LYS A 500 -6.195 2.457 -1.627 1.00 0.00 H new ATOM 0 HB3 LYS A 500 -7.905 2.819 -1.510 1.00 0.00 H new ATOM 0 HG2 LYS A 500 -7.854 1.238 -3.219 1.00 0.00 H new ATOM 0 HG3 LYS A 500 -7.889 2.742 -4.117 1.00 0.00 H new ATOM 0 HD2 LYS A 500 -5.322 2.627 -4.164 1.00 0.00 H new ATOM 0 HD3 LYS A 500 -5.469 0.995 -3.542 1.00 0.00 H new ATOM 0 HE2 LYS A 500 -5.332 0.729 -5.894 1.00 0.00 H new ATOM 0 HE3 LYS A 500 -7.031 0.513 -5.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 500 -6.562 1.983 -7.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 500 -7.517 2.710 -6.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 500 -5.873 3.112 -6.387 1.00 0.00 H new ATOM 179 N CYS A 501 -6.181 5.099 -0.125 1.00 0.00 N ATOM 180 CA CYS A 501 -6.380 5.815 1.132 1.00 0.00 C ATOM 181 C CYS A 501 -5.277 6.843 1.356 1.00 0.00 C ATOM 182 O CYS A 501 -5.541 7.967 1.784 1.00 0.00 O ATOM 183 CB CYS A 501 -6.429 4.834 2.306 1.00 0.00 C ATOM 184 SG CYS A 501 -5.199 3.511 2.223 1.00 0.00 S ATOM 0 H CYS A 501 -5.329 4.539 -0.163 1.00 0.00 H new ATOM 0 HA CYS A 501 -7.333 6.341 1.071 1.00 0.00 H new ATOM 0 HB2 CYS A 501 -6.287 5.388 3.234 1.00 0.00 H new ATOM 0 HB3 CYS A 501 -7.423 4.388 2.350 1.00 0.00 H new ATOM 0 HG CYS A 501 -5.178 2.866 3.352 1.00 0.00 H new ATOM 189 N GLY A 502 -4.040 6.453 1.063 1.00 0.00 N ATOM 190 CA GLY A 502 -2.918 7.356 1.237 1.00 0.00 C ATOM 191 C GLY A 502 -2.002 6.935 2.369 1.00 0.00 C ATOM 192 O GLY A 502 -1.666 7.742 3.238 1.00 0.00 O ATOM 0 H GLY A 502 -3.795 5.528 0.709 1.00 0.00 H new ATOM 0 HA2 GLY A 502 -2.346 7.402 0.310 1.00 0.00 H new ATOM 0 HA3 GLY A 502 -3.292 8.361 1.432 1.00 0.00 H new ATOM 196 N GLU A 503 -1.592 5.671 2.358 1.00 0.00 N ATOM 197 CA GLU A 503 -0.706 5.147 3.391 1.00 0.00 C ATOM 198 C GLU A 503 0.704 4.950 2.845 1.00 0.00 C ATOM 199 O GLU A 503 0.896 4.305 1.815 1.00 0.00 O ATOM 200 CB GLU A 503 -1.248 3.825 3.936 1.00 0.00 C ATOM 201 CG GLU A 503 -2.032 3.979 5.228 1.00 0.00 C ATOM 202 CD GLU A 503 -2.414 2.646 5.842 1.00 0.00 C ATOM 203 OE1 GLU A 503 -1.575 1.720 5.819 1.00 0.00 O ATOM 204 OE2 GLU A 503 -3.550 2.528 6.345 1.00 0.00 O ATOM 0 H GLU A 503 -1.859 4.991 1.646 1.00 0.00 H new ATOM 0 HA GLU A 503 -0.663 5.873 4.203 1.00 0.00 H new ATOM 0 HB2 GLU A 503 -1.889 3.366 3.183 1.00 0.00 H new ATOM 0 HB3 GLU A 503 -0.416 3.142 4.104 1.00 0.00 H new ATOM 0 HG2 GLU A 503 -1.438 4.547 5.944 1.00 0.00 H new ATOM 0 HG3 GLU A 503 -2.935 4.557 5.034 1.00 0.00 H new ATOM 211 N VAL A 504 1.687 5.511 3.541 1.00 0.00 N ATOM 212 CA VAL A 504 3.080 5.399 3.125 1.00 0.00 C ATOM 213 C VAL A 504 3.636 4.009 3.419 1.00 0.00 C ATOM 214 O VAL A 504 3.719 3.595 4.575 1.00 0.00 O ATOM 215 CB VAL A 504 3.962 6.450 3.826 1.00 0.00 C ATOM 216 CG1 VAL A 504 5.364 6.451 3.238 1.00 0.00 C ATOM 217 CG2 VAL A 504 3.331 7.831 3.722 1.00 0.00 C ATOM 0 H VAL A 504 1.545 6.048 4.396 1.00 0.00 H new ATOM 0 HA VAL A 504 3.101 5.574 2.049 1.00 0.00 H new ATOM 0 HB VAL A 504 4.037 6.188 4.881 1.00 0.00 H new ATOM 0 HG11 VAL A 504 5.971 7.200 3.746 1.00 0.00 H new ATOM 0 HG12 VAL A 504 5.815 5.467 3.370 1.00 0.00 H new ATOM 0 HG13 VAL A 504 5.313 6.686 2.175 1.00 0.00 H new ATOM 0 HG21 VAL A 504 3.968 8.561 4.223 1.00 0.00 H new ATOM 0 HG22 VAL A 504 3.223 8.104 2.672 1.00 0.00 H new ATOM 0 HG23 VAL A 504 2.350 7.819 4.197 1.00 0.00 H new ATOM 227 N LEU A 505 4.014 3.293 2.364 1.00 0.00 N ATOM 228 CA LEU A 505 4.561 1.949 2.509 1.00 0.00 C ATOM 229 C LEU A 505 6.038 1.923 2.115 1.00 0.00 C ATOM 230 O LEU A 505 6.413 2.430 1.058 1.00 0.00 O ATOM 231 CB LEU A 505 3.769 0.971 1.641 1.00 0.00 C ATOM 232 CG LEU A 505 2.531 0.358 2.304 1.00 0.00 C ATOM 233 CD1 LEU A 505 2.928 -0.650 3.373 1.00 0.00 C ATOM 234 CD2 LEU A 505 1.653 1.449 2.899 1.00 0.00 C ATOM 0 H LEU A 505 3.951 3.621 1.400 1.00 0.00 H new ATOM 0 HA LEU A 505 4.479 1.650 3.554 1.00 0.00 H new ATOM 0 HB2 LEU A 505 3.456 1.488 0.734 1.00 0.00 H new ATOM 0 HB3 LEU A 505 4.434 0.163 1.334 1.00 0.00 H new ATOM 0 HG LEU A 505 1.961 -0.169 1.539 1.00 0.00 H new ATOM 0 HD11 LEU A 505 2.031 -1.070 3.828 1.00 0.00 H new ATOM 0 HD12 LEU A 505 3.514 -1.450 2.919 1.00 0.00 H new ATOM 0 HD13 LEU A 505 3.524 -0.153 4.138 1.00 0.00 H new ATOM 0 HD21 LEU A 505 0.778 0.997 3.366 1.00 0.00 H new ATOM 0 HD22 LEU A 505 2.219 2.003 3.648 1.00 0.00 H new ATOM 0 HD23 LEU A 505 1.333 2.129 2.110 1.00 0.00 H new ATOM 246 N PRO A 506 6.902 1.337 2.965 1.00 0.00 N ATOM 247 CA PRO A 506 8.344 1.258 2.698 1.00 0.00 C ATOM 248 C PRO A 506 8.668 0.605 1.357 1.00 0.00 C ATOM 249 O PRO A 506 9.462 1.135 0.580 1.00 0.00 O ATOM 250 CB PRO A 506 8.888 0.403 3.855 1.00 0.00 C ATOM 251 CG PRO A 506 7.691 -0.242 4.467 1.00 0.00 C ATOM 252 CD PRO A 506 6.555 0.713 4.250 1.00 0.00 C ATOM 0 HA PRO A 506 8.788 2.252 2.639 1.00 0.00 H new ATOM 0 HB2 PRO A 506 9.595 -0.344 3.493 1.00 0.00 H new ATOM 0 HB3 PRO A 506 9.418 1.018 4.582 1.00 0.00 H new ATOM 0 HG2 PRO A 506 7.486 -1.206 4.001 1.00 0.00 H new ATOM 0 HG3 PRO A 506 7.848 -0.428 5.530 1.00 0.00 H new ATOM 0 HD2 PRO A 506 5.595 0.198 4.205 1.00 0.00 H new ATOM 0 HD3 PRO A 506 6.485 1.448 5.052 1.00 0.00 H new ATOM 260 N ASP A 507 8.065 -0.552 1.092 1.00 0.00 N ATOM 261 CA ASP A 507 8.319 -1.267 -0.158 1.00 0.00 C ATOM 262 C ASP A 507 7.022 -1.667 -0.859 1.00 0.00 C ATOM 263 O ASP A 507 5.927 -1.323 -0.413 1.00 0.00 O ATOM 264 CB ASP A 507 9.168 -2.512 0.114 1.00 0.00 C ATOM 265 CG ASP A 507 8.646 -3.325 1.282 1.00 0.00 C ATOM 266 OD1 ASP A 507 7.607 -3.999 1.118 1.00 0.00 O ATOM 267 OD2 ASP A 507 9.276 -3.289 2.360 1.00 0.00 O ATOM 0 H ASP A 507 7.404 -1.011 1.718 1.00 0.00 H new ATOM 0 HA ASP A 507 8.860 -0.591 -0.820 1.00 0.00 H new ATOM 0 HB2 ASP A 507 9.188 -3.136 -0.779 1.00 0.00 H new ATOM 0 HB3 ASP A 507 10.196 -2.210 0.316 1.00 0.00 H new ATOM 272 N ILE A 508 7.161 -2.395 -1.965 1.00 0.00 N ATOM 273 CA ILE A 508 6.013 -2.852 -2.743 1.00 0.00 C ATOM 274 C ILE A 508 5.396 -4.094 -2.116 1.00 0.00 C ATOM 275 O ILE A 508 4.178 -4.265 -2.115 1.00 0.00 O ATOM 276 CB ILE A 508 6.419 -3.151 -4.205 1.00 0.00 C ATOM 277 CG1 ILE A 508 5.302 -2.735 -5.163 1.00 0.00 C ATOM 278 CG2 ILE A 508 6.772 -4.622 -4.397 1.00 0.00 C ATOM 279 CD1 ILE A 508 4.037 -3.553 -5.008 1.00 0.00 C ATOM 0 H ILE A 508 8.063 -2.682 -2.344 1.00 0.00 H new ATOM 0 HA ILE A 508 5.273 -2.051 -2.742 1.00 0.00 H new ATOM 0 HB ILE A 508 7.311 -2.566 -4.431 1.00 0.00 H new ATOM 0 HG12 ILE A 508 5.067 -1.683 -5.000 1.00 0.00 H new ATOM 0 HG13 ILE A 508 5.661 -2.826 -6.188 1.00 0.00 H new ATOM 0 HG21 ILE A 508 7.052 -4.796 -5.436 1.00 0.00 H new ATOM 0 HG22 ILE A 508 7.607 -4.884 -3.747 1.00 0.00 H new ATOM 0 HG23 ILE A 508 5.909 -5.239 -4.146 1.00 0.00 H new ATOM 0 HD11 ILE A 508 3.288 -3.203 -5.719 1.00 0.00 H new ATOM 0 HD12 ILE A 508 4.257 -4.603 -5.200 1.00 0.00 H new ATOM 0 HD13 ILE A 508 3.654 -3.442 -3.993 1.00 0.00 H new ATOM 291 N ASP A 509 6.251 -4.956 -1.578 1.00 0.00 N ATOM 292 CA ASP A 509 5.794 -6.185 -0.939 1.00 0.00 C ATOM 293 C ASP A 509 4.819 -5.857 0.185 1.00 0.00 C ATOM 294 O ASP A 509 3.774 -6.492 0.323 1.00 0.00 O ATOM 295 CB ASP A 509 6.982 -6.976 -0.388 1.00 0.00 C ATOM 296 CG ASP A 509 6.630 -8.421 -0.099 1.00 0.00 C ATOM 297 OD1 ASP A 509 5.863 -9.015 -0.886 1.00 0.00 O ATOM 298 OD2 ASP A 509 7.121 -8.960 0.916 1.00 0.00 O ATOM 0 H ASP A 509 7.263 -4.827 -1.571 1.00 0.00 H new ATOM 0 HA ASP A 509 5.286 -6.796 -1.685 1.00 0.00 H new ATOM 0 HB2 ASP A 509 7.802 -6.941 -1.105 1.00 0.00 H new ATOM 0 HB3 ASP A 509 7.338 -6.502 0.527 1.00 0.00 H new ATOM 303 N THR A 510 5.161 -4.841 0.968 1.00 0.00 N ATOM 304 CA THR A 510 4.310 -4.398 2.063 1.00 0.00 C ATOM 305 C THR A 510 3.059 -3.730 1.504 1.00 0.00 C ATOM 306 O THR A 510 1.971 -3.829 2.072 1.00 0.00 O ATOM 307 CB THR A 510 5.071 -3.415 2.957 1.00 0.00 C ATOM 308 OG1 THR A 510 4.340 -3.135 4.138 1.00 0.00 O ATOM 309 CG2 THR A 510 5.364 -2.099 2.276 1.00 0.00 C ATOM 0 H THR A 510 6.024 -4.308 0.864 1.00 0.00 H new ATOM 0 HA THR A 510 4.019 -5.263 2.659 1.00 0.00 H new ATOM 0 HB THR A 510 6.015 -3.907 3.189 1.00 0.00 H new ATOM 0 HG1 THR A 510 4.846 -2.506 4.694 1.00 0.00 H new ATOM 0 HG21 THR A 510 5.905 -1.447 2.962 1.00 0.00 H new ATOM 0 HG22 THR A 510 5.972 -2.276 1.389 1.00 0.00 H new ATOM 0 HG23 THR A 510 4.427 -1.623 1.985 1.00 0.00 H new ATOM 317 N LEU A 511 3.239 -3.043 0.380 1.00 0.00 N ATOM 318 CA LEU A 511 2.153 -2.341 -0.288 1.00 0.00 C ATOM 319 C LEU A 511 1.169 -3.330 -0.911 1.00 0.00 C ATOM 320 O LEU A 511 -0.043 -3.113 -0.889 1.00 0.00 O ATOM 321 CB LEU A 511 2.737 -1.394 -1.351 1.00 0.00 C ATOM 322 CG LEU A 511 1.985 -1.325 -2.683 1.00 0.00 C ATOM 323 CD1 LEU A 511 0.677 -0.570 -2.517 1.00 0.00 C ATOM 324 CD2 LEU A 511 2.848 -0.666 -3.748 1.00 0.00 C ATOM 0 H LEU A 511 4.140 -2.959 -0.091 1.00 0.00 H new ATOM 0 HA LEU A 511 1.601 -1.752 0.445 1.00 0.00 H new ATOM 0 HB2 LEU A 511 2.779 -0.390 -0.929 1.00 0.00 H new ATOM 0 HB3 LEU A 511 3.764 -1.698 -1.553 1.00 0.00 H new ATOM 0 HG LEU A 511 1.758 -2.342 -3.003 1.00 0.00 H new ATOM 0 HD11 LEU A 511 0.156 -0.531 -3.473 1.00 0.00 H new ATOM 0 HD12 LEU A 511 0.052 -1.081 -1.784 1.00 0.00 H new ATOM 0 HD13 LEU A 511 0.883 0.444 -2.174 1.00 0.00 H new ATOM 0 HD21 LEU A 511 2.298 -0.625 -4.688 1.00 0.00 H new ATOM 0 HD22 LEU A 511 3.105 0.346 -3.434 1.00 0.00 H new ATOM 0 HD23 LEU A 511 3.761 -1.245 -3.887 1.00 0.00 H new ATOM 336 N GLN A 512 1.701 -4.412 -1.467 1.00 0.00 N ATOM 337 CA GLN A 512 0.875 -5.435 -2.099 1.00 0.00 C ATOM 338 C GLN A 512 -0.114 -6.030 -1.103 1.00 0.00 C ATOM 339 O GLN A 512 -1.298 -6.183 -1.406 1.00 0.00 O ATOM 340 CB GLN A 512 1.757 -6.541 -2.684 1.00 0.00 C ATOM 341 CG GLN A 512 2.045 -6.370 -4.167 1.00 0.00 C ATOM 342 CD GLN A 512 0.800 -6.505 -5.022 1.00 0.00 C ATOM 343 OE1 GLN A 512 0.414 -7.609 -5.405 1.00 0.00 O ATOM 344 NE2 GLN A 512 0.165 -5.379 -5.324 1.00 0.00 N ATOM 0 H GLN A 512 2.702 -4.604 -1.493 1.00 0.00 H new ATOM 0 HA GLN A 512 0.311 -4.965 -2.904 1.00 0.00 H new ATOM 0 HB2 GLN A 512 2.701 -6.567 -2.140 1.00 0.00 H new ATOM 0 HB3 GLN A 512 1.271 -7.504 -2.526 1.00 0.00 H new ATOM 0 HG2 GLN A 512 2.493 -5.391 -4.336 1.00 0.00 H new ATOM 0 HG3 GLN A 512 2.778 -7.114 -4.479 1.00 0.00 H new ATOM 0 HE21 GLN A 512 0.521 -4.486 -4.984 1.00 0.00 H new ATOM 0 HE22 GLN A 512 -0.679 -5.407 -5.896 1.00 0.00 H new ATOM 353 N ILE A 513 0.378 -6.364 0.085 1.00 0.00 N ATOM 354 CA ILE A 513 -0.464 -6.942 1.124 1.00 0.00 C ATOM 355 C ILE A 513 -1.539 -5.958 1.572 1.00 0.00 C ATOM 356 O ILE A 513 -2.646 -6.354 1.934 1.00 0.00 O ATOM 357 CB ILE A 513 0.368 -7.372 2.350 1.00 0.00 C ATOM 358 CG1 ILE A 513 1.533 -8.264 1.918 1.00 0.00 C ATOM 359 CG2 ILE A 513 -0.509 -8.094 3.363 1.00 0.00 C ATOM 360 CD1 ILE A 513 2.764 -8.111 2.784 1.00 0.00 C ATOM 0 H ILE A 513 1.355 -6.244 0.352 1.00 0.00 H new ATOM 0 HA ILE A 513 -0.939 -7.822 0.691 1.00 0.00 H new ATOM 0 HB ILE A 513 0.774 -6.478 2.823 1.00 0.00 H new ATOM 0 HG12 ILE A 513 1.211 -9.305 1.940 1.00 0.00 H new ATOM 0 HG13 ILE A 513 1.794 -8.032 0.885 1.00 0.00 H new ATOM 0 HG21 ILE A 513 0.094 -8.390 4.221 1.00 0.00 H new ATOM 0 HG22 ILE A 513 -1.307 -7.429 3.693 1.00 0.00 H new ATOM 0 HG23 ILE A 513 -0.943 -8.981 2.902 1.00 0.00 H new ATOM 0 HD11 ILE A 513 3.550 -8.773 2.420 1.00 0.00 H new ATOM 0 HD12 ILE A 513 3.111 -7.079 2.743 1.00 0.00 H new ATOM 0 HD13 ILE A 513 2.519 -8.371 3.814 1.00 0.00 H new ATOM 372 N HIS A 514 -1.205 -4.672 1.548 1.00 0.00 N ATOM 373 CA HIS A 514 -2.142 -3.633 1.955 1.00 0.00 C ATOM 374 C HIS A 514 -3.271 -3.483 0.937 1.00 0.00 C ATOM 375 O HIS A 514 -4.447 -3.579 1.285 1.00 0.00 O ATOM 376 CB HIS A 514 -1.409 -2.299 2.130 1.00 0.00 C ATOM 377 CG HIS A 514 -2.321 -1.141 2.396 1.00 0.00 C ATOM 378 ND1 HIS A 514 -2.845 -0.842 3.634 1.00 0.00 N ATOM 379 CD2 HIS A 514 -2.805 -0.199 1.547 1.00 0.00 C ATOM 380 CE1 HIS A 514 -3.615 0.247 3.502 1.00 0.00 C ATOM 381 NE2 HIS A 514 -3.624 0.676 2.255 1.00 0.00 N ATOM 0 H HIS A 514 -0.293 -4.325 1.251 1.00 0.00 H new ATOM 0 HA HIS A 514 -2.581 -3.926 2.909 1.00 0.00 H new ATOM 0 HB2 HIS A 514 -0.701 -2.389 2.954 1.00 0.00 H new ATOM 0 HB3 HIS A 514 -0.828 -2.093 1.231 1.00 0.00 H new ATOM 0 HD2 HIS A 514 -2.589 -0.138 0.491 1.00 0.00 H new ATOM 0 HE1 HIS A 514 -4.158 0.713 4.312 1.00 0.00 H new ATOM 0 HE2 HIS A 514 -4.127 1.483 1.886 1.00 0.00 H new ATOM 389 N VAL A 515 -2.906 -3.247 -0.320 1.00 0.00 N ATOM 390 CA VAL A 515 -3.892 -3.084 -1.381 1.00 0.00 C ATOM 391 C VAL A 515 -4.773 -4.323 -1.506 1.00 0.00 C ATOM 392 O VAL A 515 -5.936 -4.233 -1.901 1.00 0.00 O ATOM 393 CB VAL A 515 -3.217 -2.802 -2.739 1.00 0.00 C ATOM 394 CG1 VAL A 515 -4.260 -2.521 -3.812 1.00 0.00 C ATOM 395 CG2 VAL A 515 -2.241 -1.640 -2.621 1.00 0.00 C ATOM 0 H VAL A 515 -1.937 -3.165 -0.627 1.00 0.00 H new ATOM 0 HA VAL A 515 -4.511 -2.229 -1.111 1.00 0.00 H new ATOM 0 HB VAL A 515 -2.658 -3.690 -3.033 1.00 0.00 H new ATOM 0 HG11 VAL A 515 -3.762 -2.325 -4.761 1.00 0.00 H new ATOM 0 HG12 VAL A 515 -4.915 -3.386 -3.918 1.00 0.00 H new ATOM 0 HG13 VAL A 515 -4.851 -1.651 -3.526 1.00 0.00 H new ATOM 0 HG21 VAL A 515 -1.775 -1.456 -3.589 1.00 0.00 H new ATOM 0 HG22 VAL A 515 -2.776 -0.746 -2.301 1.00 0.00 H new ATOM 0 HG23 VAL A 515 -1.472 -1.884 -1.888 1.00 0.00 H new ATOM 405 N MET A 516 -4.213 -5.479 -1.165 1.00 0.00 N ATOM 406 CA MET A 516 -4.950 -6.735 -1.238 1.00 0.00 C ATOM 407 C MET A 516 -6.125 -6.734 -0.266 1.00 0.00 C ATOM 408 O MET A 516 -7.203 -7.237 -0.579 1.00 0.00 O ATOM 409 CB MET A 516 -4.021 -7.913 -0.938 1.00 0.00 C ATOM 410 CG MET A 516 -4.201 -9.087 -1.887 1.00 0.00 C ATOM 411 SD MET A 516 -5.358 -10.317 -1.257 1.00 0.00 S ATOM 412 CE MET A 516 -5.485 -11.414 -2.667 1.00 0.00 C ATOM 0 H MET A 516 -3.252 -5.572 -0.836 1.00 0.00 H new ATOM 0 HA MET A 516 -5.342 -6.840 -2.250 1.00 0.00 H new ATOM 0 HB2 MET A 516 -2.987 -7.571 -0.988 1.00 0.00 H new ATOM 0 HB3 MET A 516 -4.196 -8.252 0.083 1.00 0.00 H new ATOM 0 HG2 MET A 516 -4.556 -8.720 -2.850 1.00 0.00 H new ATOM 0 HG3 MET A 516 -3.234 -9.559 -2.062 1.00 0.00 H new ATOM 0 HE1 MET A 516 -6.168 -12.230 -2.433 1.00 0.00 H new ATOM 0 HE2 MET A 516 -5.863 -10.860 -3.526 1.00 0.00 H new ATOM 0 HE3 MET A 516 -4.501 -11.821 -2.901 1.00 0.00 H new ATOM 422 N ASP A 517 -5.908 -6.164 0.917 1.00 0.00 N ATOM 423 CA ASP A 517 -6.950 -6.099 1.935 1.00 0.00 C ATOM 424 C ASP A 517 -7.507 -4.682 2.069 1.00 0.00 C ATOM 425 O ASP A 517 -8.183 -4.363 3.047 1.00 0.00 O ATOM 426 CB ASP A 517 -6.403 -6.572 3.283 1.00 0.00 C ATOM 427 CG ASP A 517 -6.227 -8.076 3.341 1.00 0.00 C ATOM 428 OD1 ASP A 517 -7.109 -8.798 2.831 1.00 0.00 O ATOM 429 OD2 ASP A 517 -5.205 -8.533 3.895 1.00 0.00 O ATOM 0 H ASP A 517 -5.021 -5.742 1.193 1.00 0.00 H new ATOM 0 HA ASP A 517 -7.762 -6.757 1.624 1.00 0.00 H new ATOM 0 HB2 ASP A 517 -5.444 -6.089 3.472 1.00 0.00 H new ATOM 0 HB3 ASP A 517 -7.080 -6.258 4.077 1.00 0.00 H new ATOM 434 N CYS A 518 -7.222 -3.835 1.083 1.00 0.00 N ATOM 435 CA CYS A 518 -7.700 -2.457 1.100 1.00 0.00 C ATOM 436 C CYS A 518 -8.942 -2.302 0.228 1.00 0.00 C ATOM 437 O CYS A 518 -9.186 -3.107 -0.671 1.00 0.00 O ATOM 438 CB CYS A 518 -6.602 -1.508 0.616 1.00 0.00 C ATOM 439 SG CYS A 518 -6.982 0.243 0.858 1.00 0.00 S ATOM 0 H CYS A 518 -6.664 -4.079 0.265 1.00 0.00 H new ATOM 0 HA CYS A 518 -7.964 -2.203 2.127 1.00 0.00 H new ATOM 0 HB2 CYS A 518 -5.676 -1.744 1.140 1.00 0.00 H new ATOM 0 HB3 CYS A 518 -6.423 -1.687 -0.444 1.00 0.00 H new ATOM 0 HG CYS A 518 -5.957 0.840 1.389 1.00 0.00 H new