USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=8 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 116:sc= -0.535 USER MOD Set 1.2: A 501 CYS SG : rot -38:sc= -0.047 USER MOD Set 1.3: A 514 HIS :FLIP no HD1:sc= -1.81 F(o=-4.4,f=-3.3) USER MOD Set 1.4: A 518 CYS SG : rot 172:sc= -0.901 USER MOD Single : A 496 HIS :FLIP no HD1:sc= -0.249 F(o=-0.94,f=-0.25) USER MOD Single : A 497 SER OG : rot 180:sc= 0 USER MOD Single : A 500 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0077) USER MOD Single : A 510 THR OG1 : rot 180:sc= 0 USER MOD Single : A 512 GLN : amide:sc= -0.111 X(o=-0.11,f=-0.53) USER MOD Single : A 516 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N HIS A 496 6.439 3.881 -2.395 1.00 0.00 N ATOM 105 CA HIS A 496 5.693 3.031 -1.478 1.00 0.00 C ATOM 106 C HIS A 496 4.481 3.767 -0.912 1.00 0.00 C ATOM 107 O HIS A 496 4.489 4.203 0.239 1.00 0.00 O ATOM 108 CB HIS A 496 6.604 2.584 -0.336 1.00 0.00 C ATOM 109 CG HIS A 496 7.971 2.166 -0.784 1.00 0.00 C ATOM 110 ND1 HIS A 496 8.388 1.050 -1.421 1.00 0.00 N flip ATOM 111 CD2 HIS A 496 9.096 2.939 -0.588 1.00 0.00 C flip ATOM 112 CE1 HIS A 496 9.745 1.165 -1.599 1.00 0.00 C flip ATOM 113 NE2 HIS A 496 10.148 2.314 -1.087 1.00 0.00 N flip ATOM 0 HA HIS A 496 5.338 2.160 -2.028 1.00 0.00 H new ATOM 0 HB2 HIS A 496 6.700 3.400 0.381 1.00 0.00 H new ATOM 0 HB3 HIS A 496 6.133 1.752 0.188 1.00 0.00 H new ATOM 0 HD2 HIS A 496 9.114 3.904 -0.103 1.00 0.00 H new ATOM 0 HE1 HIS A 496 10.379 0.435 -2.079 1.00 0.00 H new ATOM 0 HE2 HIS A 496 11.108 2.660 -1.078 1.00 0.00 H new ATOM 122 N SER A 497 3.440 3.898 -1.726 1.00 0.00 N ATOM 123 CA SER A 497 2.220 4.576 -1.303 1.00 0.00 C ATOM 124 C SER A 497 0.974 3.805 -1.732 1.00 0.00 C ATOM 125 O SER A 497 0.940 3.214 -2.811 1.00 0.00 O ATOM 126 CB SER A 497 2.175 5.993 -1.877 1.00 0.00 C ATOM 127 OG SER A 497 1.866 5.975 -3.260 1.00 0.00 O ATOM 0 H SER A 497 3.416 3.544 -2.682 1.00 0.00 H new ATOM 0 HA SER A 497 2.230 4.626 -0.214 1.00 0.00 H new ATOM 0 HB2 SER A 497 1.429 6.581 -1.342 1.00 0.00 H new ATOM 0 HB3 SER A 497 3.137 6.482 -1.723 1.00 0.00 H new ATOM 0 HG SER A 497 1.842 6.893 -3.602 1.00 0.00 H new ATOM 133 N CYS A 498 -0.055 3.830 -0.889 1.00 0.00 N ATOM 134 CA CYS A 498 -1.306 3.150 -1.193 1.00 0.00 C ATOM 135 C CYS A 498 -2.252 4.091 -1.942 1.00 0.00 C ATOM 136 O CYS A 498 -2.492 5.214 -1.501 1.00 0.00 O ATOM 137 CB CYS A 498 -1.967 2.659 0.095 1.00 0.00 C ATOM 138 SG CYS A 498 -3.566 1.854 -0.156 1.00 0.00 S ATOM 0 H CYS A 498 -0.045 4.314 0.009 1.00 0.00 H new ATOM 0 HA CYS A 498 -1.090 2.291 -1.828 1.00 0.00 H new ATOM 0 HB2 CYS A 498 -1.294 1.960 0.592 1.00 0.00 H new ATOM 0 HB3 CYS A 498 -2.100 3.506 0.768 1.00 0.00 H new ATOM 0 HG CYS A 498 -3.482 0.604 0.192 1.00 0.00 H new ATOM 143 N PRO A 499 -2.796 3.653 -3.091 1.00 0.00 N ATOM 144 CA PRO A 499 -3.706 4.475 -3.894 1.00 0.00 C ATOM 145 C PRO A 499 -5.123 4.523 -3.327 1.00 0.00 C ATOM 146 O PRO A 499 -5.896 5.427 -3.643 1.00 0.00 O ATOM 147 CB PRO A 499 -3.699 3.771 -5.248 1.00 0.00 C ATOM 148 CG PRO A 499 -3.450 2.339 -4.923 1.00 0.00 C ATOM 149 CD PRO A 499 -2.561 2.332 -3.705 1.00 0.00 C ATOM 0 HA PRO A 499 -3.388 5.517 -3.928 1.00 0.00 H new ATOM 0 HB2 PRO A 499 -4.648 3.901 -5.768 1.00 0.00 H new ATOM 0 HB3 PRO A 499 -2.922 4.171 -5.899 1.00 0.00 H new ATOM 0 HG2 PRO A 499 -4.386 1.816 -4.725 1.00 0.00 H new ATOM 0 HG3 PRO A 499 -2.970 1.828 -5.758 1.00 0.00 H new ATOM 0 HD2 PRO A 499 -2.822 1.522 -3.024 1.00 0.00 H new ATOM 0 HD3 PRO A 499 -1.514 2.197 -3.975 1.00 0.00 H new ATOM 157 N LYS A 500 -5.463 3.543 -2.496 1.00 0.00 N ATOM 158 CA LYS A 500 -6.793 3.478 -1.898 1.00 0.00 C ATOM 159 C LYS A 500 -6.989 4.567 -0.845 1.00 0.00 C ATOM 160 O LYS A 500 -7.964 5.316 -0.891 1.00 0.00 O ATOM 161 CB LYS A 500 -7.031 2.101 -1.275 1.00 0.00 C ATOM 162 CG LYS A 500 -7.640 1.095 -2.238 1.00 0.00 C ATOM 163 CD LYS A 500 -6.572 0.247 -2.910 1.00 0.00 C ATOM 164 CE LYS A 500 -7.112 -0.452 -4.147 1.00 0.00 C ATOM 165 NZ LYS A 500 -6.916 0.365 -5.376 1.00 0.00 N ATOM 0 H LYS A 500 -4.838 2.785 -2.222 1.00 0.00 H new ATOM 0 HA LYS A 500 -7.520 3.643 -2.694 1.00 0.00 H new ATOM 0 HB2 LYS A 500 -6.083 1.710 -0.905 1.00 0.00 H new ATOM 0 HB3 LYS A 500 -7.689 2.210 -0.413 1.00 0.00 H new ATOM 0 HG2 LYS A 500 -8.333 0.449 -1.700 1.00 0.00 H new ATOM 0 HG3 LYS A 500 -8.219 1.621 -2.997 1.00 0.00 H new ATOM 0 HD2 LYS A 500 -5.727 0.877 -3.187 1.00 0.00 H new ATOM 0 HD3 LYS A 500 -6.199 -0.496 -2.205 1.00 0.00 H new ATOM 0 HE2 LYS A 500 -6.614 -1.414 -4.267 1.00 0.00 H new ATOM 0 HE3 LYS A 500 -8.174 -0.658 -4.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 500 -7.343 -0.123 -6.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 500 -7.370 1.293 -5.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 500 -5.899 0.497 -5.546 1.00 0.00 H new ATOM 179 N CYS A 501 -6.064 4.646 0.109 1.00 0.00 N ATOM 180 CA CYS A 501 -6.154 5.641 1.175 1.00 0.00 C ATOM 181 C CYS A 501 -5.055 6.694 1.053 1.00 0.00 C ATOM 182 O CYS A 501 -5.319 7.892 1.152 1.00 0.00 O ATOM 183 CB CYS A 501 -6.074 4.962 2.543 1.00 0.00 C ATOM 184 SG CYS A 501 -4.722 3.772 2.704 1.00 0.00 S ATOM 0 H CYS A 501 -5.248 4.037 0.166 1.00 0.00 H new ATOM 0 HA CYS A 501 -7.116 6.144 1.077 1.00 0.00 H new ATOM 0 HB2 CYS A 501 -5.962 5.728 3.310 1.00 0.00 H new ATOM 0 HB3 CYS A 501 -7.017 4.452 2.738 1.00 0.00 H new ATOM 0 HG CYS A 501 -4.578 3.124 1.586 1.00 0.00 H new ATOM 189 N GLY A 502 -3.823 6.241 0.845 1.00 0.00 N ATOM 190 CA GLY A 502 -2.706 7.162 0.724 1.00 0.00 C ATOM 191 C GLY A 502 -1.726 7.036 1.875 1.00 0.00 C ATOM 192 O GLY A 502 -1.019 7.989 2.206 1.00 0.00 O ATOM 0 H GLY A 502 -3.578 5.255 0.758 1.00 0.00 H new ATOM 0 HA2 GLY A 502 -2.185 6.976 -0.215 1.00 0.00 H new ATOM 0 HA3 GLY A 502 -3.084 8.184 0.682 1.00 0.00 H new ATOM 196 N GLU A 503 -1.684 5.856 2.484 1.00 0.00 N ATOM 197 CA GLU A 503 -0.786 5.599 3.603 1.00 0.00 C ATOM 198 C GLU A 503 0.627 5.308 3.102 1.00 0.00 C ATOM 199 O GLU A 503 0.815 4.551 2.150 1.00 0.00 O ATOM 200 CB GLU A 503 -1.325 4.431 4.447 1.00 0.00 C ATOM 201 CG GLU A 503 -0.273 3.411 4.860 1.00 0.00 C ATOM 202 CD GLU A 503 -0.744 2.511 5.984 1.00 0.00 C ATOM 203 OE1 GLU A 503 -1.703 1.741 5.766 1.00 0.00 O ATOM 204 OE2 GLU A 503 -0.155 2.577 7.085 1.00 0.00 O ATOM 0 H GLU A 503 -2.264 5.060 2.220 1.00 0.00 H new ATOM 0 HA GLU A 503 -0.739 6.488 4.232 1.00 0.00 H new ATOM 0 HB2 GLU A 503 -1.794 4.834 5.345 1.00 0.00 H new ATOM 0 HB3 GLU A 503 -2.105 3.921 3.882 1.00 0.00 H new ATOM 0 HG2 GLU A 503 -0.006 2.800 3.998 1.00 0.00 H new ATOM 0 HG3 GLU A 503 0.631 3.933 5.172 1.00 0.00 H new ATOM 211 N VAL A 504 1.616 5.918 3.746 1.00 0.00 N ATOM 212 CA VAL A 504 3.008 5.724 3.360 1.00 0.00 C ATOM 213 C VAL A 504 3.503 4.348 3.790 1.00 0.00 C ATOM 214 O VAL A 504 3.768 4.108 4.968 1.00 0.00 O ATOM 215 CB VAL A 504 3.919 6.804 3.977 1.00 0.00 C ATOM 216 CG1 VAL A 504 5.335 6.683 3.436 1.00 0.00 C ATOM 217 CG2 VAL A 504 3.355 8.192 3.711 1.00 0.00 C ATOM 0 H VAL A 504 1.480 6.549 4.536 1.00 0.00 H new ATOM 0 HA VAL A 504 3.053 5.803 2.274 1.00 0.00 H new ATOM 0 HB VAL A 504 3.954 6.651 5.056 1.00 0.00 H new ATOM 0 HG11 VAL A 504 5.963 7.454 3.883 1.00 0.00 H new ATOM 0 HG12 VAL A 504 5.736 5.700 3.683 1.00 0.00 H new ATOM 0 HG13 VAL A 504 5.323 6.808 2.353 1.00 0.00 H new ATOM 0 HG21 VAL A 504 4.011 8.942 4.153 1.00 0.00 H new ATOM 0 HG22 VAL A 504 3.288 8.358 2.636 1.00 0.00 H new ATOM 0 HG23 VAL A 504 2.362 8.272 4.153 1.00 0.00 H new ATOM 227 N LEU A 505 3.615 3.445 2.822 1.00 0.00 N ATOM 228 CA LEU A 505 4.066 2.084 3.082 1.00 0.00 C ATOM 229 C LEU A 505 5.589 1.989 3.035 1.00 0.00 C ATOM 230 O LEU A 505 6.237 2.707 2.280 1.00 0.00 O ATOM 231 CB LEU A 505 3.453 1.132 2.052 1.00 0.00 C ATOM 232 CG LEU A 505 1.936 1.247 1.897 1.00 0.00 C ATOM 233 CD1 LEU A 505 1.543 1.255 0.428 1.00 0.00 C ATOM 234 CD2 LEU A 505 1.236 0.113 2.631 1.00 0.00 C ATOM 0 H LEU A 505 3.398 3.634 1.843 1.00 0.00 H new ATOM 0 HA LEU A 505 3.740 1.801 4.083 1.00 0.00 H new ATOM 0 HB2 LEU A 505 3.918 1.318 1.084 1.00 0.00 H new ATOM 0 HB3 LEU A 505 3.699 0.108 2.333 1.00 0.00 H new ATOM 0 HG LEU A 505 1.619 2.191 2.340 1.00 0.00 H new ATOM 0 HD11 LEU A 505 0.460 1.337 0.342 1.00 0.00 H new ATOM 0 HD12 LEU A 505 2.012 2.104 -0.070 1.00 0.00 H new ATOM 0 HD13 LEU A 505 1.875 0.330 -0.043 1.00 0.00 H new ATOM 0 HD21 LEU A 505 0.157 0.212 2.509 1.00 0.00 H new ATOM 0 HD22 LEU A 505 1.562 -0.842 2.220 1.00 0.00 H new ATOM 0 HD23 LEU A 505 1.487 0.156 3.691 1.00 0.00 H new ATOM 246 N PRO A 506 6.184 1.110 3.856 1.00 0.00 N ATOM 247 CA PRO A 506 7.639 0.939 3.903 1.00 0.00 C ATOM 248 C PRO A 506 8.213 0.289 2.645 1.00 0.00 C ATOM 249 O PRO A 506 9.267 0.700 2.160 1.00 0.00 O ATOM 250 CB PRO A 506 7.856 0.036 5.119 1.00 0.00 C ATOM 251 CG PRO A 506 6.576 -0.708 5.274 1.00 0.00 C ATOM 252 CD PRO A 506 5.492 0.231 4.817 1.00 0.00 C ATOM 0 HA PRO A 506 8.147 1.901 3.968 1.00 0.00 H new ATOM 0 HB2 PRO A 506 8.693 -0.645 4.962 1.00 0.00 H new ATOM 0 HB3 PRO A 506 8.084 0.621 6.010 1.00 0.00 H new ATOM 0 HG2 PRO A 506 6.580 -1.620 4.677 1.00 0.00 H new ATOM 0 HG3 PRO A 506 6.422 -1.007 6.311 1.00 0.00 H new ATOM 0 HD2 PRO A 506 4.667 -0.305 4.349 1.00 0.00 H new ATOM 0 HD3 PRO A 506 5.073 0.797 5.649 1.00 0.00 H new ATOM 260 N ASP A 507 7.535 -0.731 2.119 1.00 0.00 N ATOM 261 CA ASP A 507 8.026 -1.416 0.922 1.00 0.00 C ATOM 262 C ASP A 507 6.893 -1.790 -0.032 1.00 0.00 C ATOM 263 O ASP A 507 5.715 -1.631 0.288 1.00 0.00 O ATOM 264 CB ASP A 507 8.805 -2.672 1.316 1.00 0.00 C ATOM 265 CG ASP A 507 7.977 -3.627 2.153 1.00 0.00 C ATOM 266 OD1 ASP A 507 7.971 -3.479 3.393 1.00 0.00 O ATOM 267 OD2 ASP A 507 7.337 -4.527 1.569 1.00 0.00 O ATOM 0 H ASP A 507 6.660 -1.097 2.494 1.00 0.00 H new ATOM 0 HA ASP A 507 8.685 -0.722 0.399 1.00 0.00 H new ATOM 0 HB2 ASP A 507 9.144 -3.183 0.415 1.00 0.00 H new ATOM 0 HB3 ASP A 507 9.696 -2.384 1.874 1.00 0.00 H new ATOM 272 N ILE A 508 7.270 -2.293 -1.207 1.00 0.00 N ATOM 273 CA ILE A 508 6.304 -2.702 -2.222 1.00 0.00 C ATOM 274 C ILE A 508 5.596 -3.988 -1.815 1.00 0.00 C ATOM 275 O ILE A 508 4.409 -4.168 -2.087 1.00 0.00 O ATOM 276 CB ILE A 508 6.982 -2.918 -3.590 1.00 0.00 C ATOM 277 CG1 ILE A 508 7.804 -1.686 -3.976 1.00 0.00 C ATOM 278 CG2 ILE A 508 5.943 -3.229 -4.661 1.00 0.00 C ATOM 279 CD1 ILE A 508 6.962 -0.457 -4.239 1.00 0.00 C ATOM 0 H ILE A 508 8.244 -2.427 -1.479 1.00 0.00 H new ATOM 0 HA ILE A 508 5.575 -1.896 -2.308 1.00 0.00 H new ATOM 0 HB ILE A 508 7.655 -3.772 -3.512 1.00 0.00 H new ATOM 0 HG12 ILE A 508 8.513 -1.467 -3.177 1.00 0.00 H new ATOM 0 HG13 ILE A 508 8.389 -1.914 -4.867 1.00 0.00 H new ATOM 0 HG21 ILE A 508 6.441 -3.378 -5.619 1.00 0.00 H new ATOM 0 HG22 ILE A 508 5.400 -4.134 -4.389 1.00 0.00 H new ATOM 0 HG23 ILE A 508 5.243 -2.397 -4.742 1.00 0.00 H new ATOM 0 HD11 ILE A 508 7.610 0.377 -4.507 1.00 0.00 H new ATOM 0 HD12 ILE A 508 6.271 -0.658 -5.058 1.00 0.00 H new ATOM 0 HD13 ILE A 508 6.397 -0.204 -3.342 1.00 0.00 H new ATOM 291 N ASP A 509 6.330 -4.880 -1.159 1.00 0.00 N ATOM 292 CA ASP A 509 5.766 -6.147 -0.711 1.00 0.00 C ATOM 293 C ASP A 509 4.574 -5.897 0.201 1.00 0.00 C ATOM 294 O ASP A 509 3.508 -6.489 0.029 1.00 0.00 O ATOM 295 CB ASP A 509 6.825 -6.973 0.023 1.00 0.00 C ATOM 296 CG ASP A 509 6.714 -8.454 -0.280 1.00 0.00 C ATOM 297 OD1 ASP A 509 5.601 -8.910 -0.617 1.00 0.00 O ATOM 298 OD2 ASP A 509 7.740 -9.160 -0.179 1.00 0.00 O ATOM 0 H ASP A 509 7.314 -4.749 -0.926 1.00 0.00 H new ATOM 0 HA ASP A 509 5.431 -6.706 -1.585 1.00 0.00 H new ATOM 0 HB2 ASP A 509 7.817 -6.620 -0.259 1.00 0.00 H new ATOM 0 HB3 ASP A 509 6.725 -6.816 1.097 1.00 0.00 H new ATOM 303 N THR A 510 4.759 -4.998 1.162 1.00 0.00 N ATOM 304 CA THR A 510 3.699 -4.645 2.094 1.00 0.00 C ATOM 305 C THR A 510 2.614 -3.848 1.375 1.00 0.00 C ATOM 306 O THR A 510 1.431 -3.940 1.705 1.00 0.00 O ATOM 307 CB THR A 510 4.275 -3.837 3.265 1.00 0.00 C ATOM 308 OG1 THR A 510 3.520 -4.053 4.443 1.00 0.00 O ATOM 309 CG2 THR A 510 4.320 -2.344 3.017 1.00 0.00 C ATOM 0 H THR A 510 5.636 -4.500 1.314 1.00 0.00 H new ATOM 0 HA THR A 510 3.254 -5.558 2.489 1.00 0.00 H new ATOM 0 HB THR A 510 5.299 -4.195 3.375 1.00 0.00 H new ATOM 0 HG1 THR A 510 3.904 -3.531 5.178 1.00 0.00 H new ATOM 0 HG21 THR A 510 4.739 -1.843 3.889 1.00 0.00 H new ATOM 0 HG22 THR A 510 4.943 -2.138 2.146 1.00 0.00 H new ATOM 0 HG23 THR A 510 3.311 -1.975 2.836 1.00 0.00 H new ATOM 317 N LEU A 511 3.037 -3.063 0.389 1.00 0.00 N ATOM 318 CA LEU A 511 2.127 -2.239 -0.392 1.00 0.00 C ATOM 319 C LEU A 511 1.244 -3.109 -1.281 1.00 0.00 C ATOM 320 O LEU A 511 0.051 -2.850 -1.432 1.00 0.00 O ATOM 321 CB LEU A 511 2.935 -1.234 -1.227 1.00 0.00 C ATOM 322 CG LEU A 511 2.310 -0.813 -2.558 1.00 0.00 C ATOM 323 CD1 LEU A 511 0.971 -0.131 -2.328 1.00 0.00 C ATOM 324 CD2 LEU A 511 3.255 0.102 -3.321 1.00 0.00 C ATOM 0 H LEU A 511 4.015 -2.982 0.112 1.00 0.00 H new ATOM 0 HA LEU A 511 1.472 -1.687 0.282 1.00 0.00 H new ATOM 0 HB2 LEU A 511 3.097 -0.340 -0.626 1.00 0.00 H new ATOM 0 HB3 LEU A 511 3.916 -1.665 -1.429 1.00 0.00 H new ATOM 0 HG LEU A 511 2.138 -1.707 -3.157 1.00 0.00 H new ATOM 0 HD11 LEU A 511 0.542 0.161 -3.287 1.00 0.00 H new ATOM 0 HD12 LEU A 511 0.294 -0.820 -1.822 1.00 0.00 H new ATOM 0 HD13 LEU A 511 1.115 0.755 -1.710 1.00 0.00 H new ATOM 0 HD21 LEU A 511 2.796 0.393 -4.266 1.00 0.00 H new ATOM 0 HD22 LEU A 511 3.458 0.993 -2.727 1.00 0.00 H new ATOM 0 HD23 LEU A 511 4.190 -0.423 -3.518 1.00 0.00 H new ATOM 336 N GLN A 512 1.838 -4.146 -1.858 1.00 0.00 N ATOM 337 CA GLN A 512 1.103 -5.060 -2.723 1.00 0.00 C ATOM 338 C GLN A 512 0.024 -5.789 -1.931 1.00 0.00 C ATOM 339 O GLN A 512 -1.123 -5.889 -2.367 1.00 0.00 O ATOM 340 CB GLN A 512 2.057 -6.072 -3.361 1.00 0.00 C ATOM 341 CG GLN A 512 2.593 -5.633 -4.714 1.00 0.00 C ATOM 342 CD GLN A 512 1.928 -6.359 -5.867 1.00 0.00 C ATOM 343 OE1 GLN A 512 1.721 -7.570 -5.815 1.00 0.00 O ATOM 344 NE2 GLN A 512 1.592 -5.619 -6.917 1.00 0.00 N ATOM 0 H GLN A 512 2.825 -4.375 -1.743 1.00 0.00 H new ATOM 0 HA GLN A 512 0.627 -4.479 -3.513 1.00 0.00 H new ATOM 0 HB2 GLN A 512 2.895 -6.244 -2.686 1.00 0.00 H new ATOM 0 HB3 GLN A 512 1.539 -7.024 -3.476 1.00 0.00 H new ATOM 0 HG2 GLN A 512 2.442 -4.560 -4.830 1.00 0.00 H new ATOM 0 HG3 GLN A 512 3.668 -5.810 -4.750 1.00 0.00 H new ATOM 0 HE21 GLN A 512 1.783 -4.617 -6.917 1.00 0.00 H new ATOM 0 HE22 GLN A 512 1.143 -6.053 -7.724 1.00 0.00 H new ATOM 353 N ILE A 513 0.401 -6.292 -0.759 1.00 0.00 N ATOM 354 CA ILE A 513 -0.532 -7.007 0.103 1.00 0.00 C ATOM 355 C ILE A 513 -1.535 -6.045 0.731 1.00 0.00 C ATOM 356 O ILE A 513 -2.693 -6.398 0.955 1.00 0.00 O ATOM 357 CB ILE A 513 0.206 -7.767 1.223 1.00 0.00 C ATOM 358 CG1 ILE A 513 1.339 -8.613 0.638 1.00 0.00 C ATOM 359 CG2 ILE A 513 -0.767 -8.641 2.000 1.00 0.00 C ATOM 360 CD1 ILE A 513 2.467 -8.870 1.614 1.00 0.00 C ATOM 0 H ILE A 513 1.347 -6.217 -0.385 1.00 0.00 H new ATOM 0 HA ILE A 513 -1.060 -7.726 -0.523 1.00 0.00 H new ATOM 0 HB ILE A 513 0.639 -7.039 1.909 1.00 0.00 H new ATOM 0 HG12 ILE A 513 0.933 -9.568 0.304 1.00 0.00 H new ATOM 0 HG13 ILE A 513 1.739 -8.111 -0.243 1.00 0.00 H new ATOM 0 HG21 ILE A 513 -0.231 -9.171 2.787 1.00 0.00 H new ATOM 0 HG22 ILE A 513 -1.541 -8.016 2.445 1.00 0.00 H new ATOM 0 HG23 ILE A 513 -1.227 -9.363 1.325 1.00 0.00 H new ATOM 0 HD11 ILE A 513 3.235 -9.475 1.132 1.00 0.00 H new ATOM 0 HD12 ILE A 513 2.899 -7.920 1.929 1.00 0.00 H new ATOM 0 HD13 ILE A 513 2.081 -9.400 2.485 1.00 0.00 H new ATOM 372 N HIS A 514 -1.082 -4.826 1.011 1.00 0.00 N ATOM 373 CA HIS A 514 -1.940 -3.811 1.612 1.00 0.00 C ATOM 374 C HIS A 514 -3.058 -3.412 0.654 1.00 0.00 C ATOM 375 O HIS A 514 -4.237 -3.485 0.997 1.00 0.00 O ATOM 376 CB HIS A 514 -1.114 -2.579 1.996 1.00 0.00 C ATOM 377 CG HIS A 514 -1.938 -1.428 2.488 1.00 0.00 C ATOM 378 ND1 HIS A 514 -2.252 -0.253 1.881 1.00 0.00 N flip ATOM 379 CD2 HIS A 514 -2.548 -1.392 3.722 1.00 0.00 C flip ATOM 380 CE1 HIS A 514 -3.051 0.502 2.737 1.00 0.00 C flip ATOM 381 NE2 HIS A 514 -3.199 -0.226 3.826 1.00 0.00 N flip ATOM 0 H HIS A 514 -0.126 -4.518 0.831 1.00 0.00 H new ATOM 0 HA HIS A 514 -2.389 -4.232 2.511 1.00 0.00 H new ATOM 0 HB2 HIS A 514 -0.399 -2.859 2.770 1.00 0.00 H new ATOM 0 HB3 HIS A 514 -0.536 -2.256 1.130 1.00 0.00 H new ATOM 0 HD2 HIS A 514 -2.509 -2.167 4.473 1.00 0.00 H new ATOM 0 HE1 HIS A 514 -3.464 1.482 2.547 1.00 0.00 H new ATOM 0 HE2 HIS A 514 -3.739 0.061 4.642 1.00 0.00 H new ATOM 389 N VAL A 515 -2.677 -2.991 -0.548 1.00 0.00 N ATOM 390 CA VAL A 515 -3.646 -2.578 -1.556 1.00 0.00 C ATOM 391 C VAL A 515 -4.656 -3.686 -1.836 1.00 0.00 C ATOM 392 O VAL A 515 -5.831 -3.422 -2.085 1.00 0.00 O ATOM 393 CB VAL A 515 -2.954 -2.187 -2.876 1.00 0.00 C ATOM 394 CG1 VAL A 515 -3.957 -1.583 -3.846 1.00 0.00 C ATOM 395 CG2 VAL A 515 -1.805 -1.225 -2.613 1.00 0.00 C ATOM 0 H VAL A 515 -1.704 -2.927 -0.847 1.00 0.00 H new ATOM 0 HA VAL A 515 -4.166 -1.708 -1.155 1.00 0.00 H new ATOM 0 HB VAL A 515 -2.543 -3.088 -3.331 1.00 0.00 H new ATOM 0 HG11 VAL A 515 -3.450 -1.313 -4.772 1.00 0.00 H new ATOM 0 HG12 VAL A 515 -4.740 -2.310 -4.060 1.00 0.00 H new ATOM 0 HG13 VAL A 515 -4.401 -0.692 -3.402 1.00 0.00 H new ATOM 0 HG21 VAL A 515 -1.329 -0.960 -3.557 1.00 0.00 H new ATOM 0 HG22 VAL A 515 -2.188 -0.324 -2.134 1.00 0.00 H new ATOM 0 HG23 VAL A 515 -1.074 -1.701 -1.959 1.00 0.00 H new ATOM 405 N MET A 516 -4.185 -4.928 -1.797 1.00 0.00 N ATOM 406 CA MET A 516 -5.043 -6.080 -2.048 1.00 0.00 C ATOM 407 C MET A 516 -6.078 -6.243 -0.940 1.00 0.00 C ATOM 408 O MET A 516 -7.192 -6.708 -1.181 1.00 0.00 O ATOM 409 CB MET A 516 -4.200 -7.352 -2.166 1.00 0.00 C ATOM 410 CG MET A 516 -4.673 -8.295 -3.260 1.00 0.00 C ATOM 411 SD MET A 516 -4.497 -7.589 -4.910 1.00 0.00 S ATOM 412 CE MET A 516 -3.087 -8.506 -5.523 1.00 0.00 C ATOM 0 H MET A 516 -3.213 -5.163 -1.594 1.00 0.00 H new ATOM 0 HA MET A 516 -5.569 -5.911 -2.987 1.00 0.00 H new ATOM 0 HB2 MET A 516 -3.164 -7.075 -2.360 1.00 0.00 H new ATOM 0 HB3 MET A 516 -4.216 -7.879 -1.212 1.00 0.00 H new ATOM 0 HG2 MET A 516 -4.105 -9.224 -3.204 1.00 0.00 H new ATOM 0 HG3 MET A 516 -5.719 -8.550 -3.088 1.00 0.00 H new ATOM 0 HE1 MET A 516 -2.855 -8.181 -6.537 1.00 0.00 H new ATOM 0 HE2 MET A 516 -2.227 -8.325 -4.878 1.00 0.00 H new ATOM 0 HE3 MET A 516 -3.320 -9.571 -5.528 1.00 0.00 H new ATOM 422 N ASP A 517 -5.704 -5.858 0.277 1.00 0.00 N ATOM 423 CA ASP A 517 -6.602 -5.963 1.421 1.00 0.00 C ATOM 424 C ASP A 517 -7.021 -4.582 1.921 1.00 0.00 C ATOM 425 O ASP A 517 -7.427 -4.428 3.073 1.00 0.00 O ATOM 426 CB ASP A 517 -5.930 -6.748 2.551 1.00 0.00 C ATOM 427 CG ASP A 517 -6.511 -8.139 2.712 1.00 0.00 C ATOM 428 OD1 ASP A 517 -6.646 -8.848 1.693 1.00 0.00 O ATOM 429 OD2 ASP A 517 -6.832 -8.519 3.858 1.00 0.00 O ATOM 0 H ASP A 517 -4.786 -5.471 0.495 1.00 0.00 H new ATOM 0 HA ASP A 517 -7.497 -6.495 1.099 1.00 0.00 H new ATOM 0 HB2 ASP A 517 -4.861 -6.824 2.351 1.00 0.00 H new ATOM 0 HB3 ASP A 517 -6.041 -6.200 3.487 1.00 0.00 H new ATOM 434 N CYS A 518 -6.923 -3.581 1.050 1.00 0.00 N ATOM 435 CA CYS A 518 -7.296 -2.218 1.410 1.00 0.00 C ATOM 436 C CYS A 518 -8.696 -1.886 0.904 1.00 0.00 C ATOM 437 O CYS A 518 -9.193 -2.513 -0.031 1.00 0.00 O ATOM 438 CB CYS A 518 -6.284 -1.223 0.841 1.00 0.00 C ATOM 439 SG CYS A 518 -6.493 0.468 1.449 1.00 0.00 S ATOM 0 H CYS A 518 -6.589 -3.689 0.092 1.00 0.00 H new ATOM 0 HA CYS A 518 -7.296 -2.142 2.497 1.00 0.00 H new ATOM 0 HB2 CYS A 518 -5.278 -1.564 1.085 1.00 0.00 H new ATOM 0 HB3 CYS A 518 -6.365 -1.220 -0.246 1.00 0.00 H new ATOM 0 HG CYS A 518 -5.493 1.198 1.054 1.00 0.00 H new