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 100:sc= -1.25 USER MOD Set 1.2: A 501 CYS SG : rot -31:sc= 0.202 USER MOD Set 1.3: A 514 HIS : no HD1:sc= -0.39 K(o=-1.2,f=-3.4) USER MOD Set 1.4: A 518 CYS SG : rot 178:sc= 0.245 USER MOD Single : A 496 HIS :FLIP no HE2:sc= -3.4 F(o=-4.1!,f=-3.4) USER MOD Single : A 497 SER OG : rot 180:sc= 0 USER MOD Single : A 500 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.00238) USER MOD Single : A 510 THR OG1 : rot -95:sc= 1.61 USER MOD Single : A 512 GLN : amide:sc= -2.96 K(o=-3,f=-11!) USER MOD Single : A 516 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N HIS A 496 6.476 3.853 -1.733 1.00 0.00 N ATOM 105 CA HIS A 496 5.194 3.335 -2.196 1.00 0.00 C ATOM 106 C HIS A 496 4.049 3.954 -1.404 1.00 0.00 C ATOM 107 O HIS A 496 4.049 3.932 -0.174 1.00 0.00 O ATOM 108 CB HIS A 496 5.157 1.812 -2.068 1.00 0.00 C ATOM 109 CG HIS A 496 6.195 1.118 -2.893 1.00 0.00 C ATOM 110 ND1 HIS A 496 7.495 0.849 -2.633 1.00 0.00 N flip ATOM 111 CD2 HIS A 496 5.943 0.609 -4.148 1.00 0.00 C flip ATOM 112 CE1 HIS A 496 8.001 0.187 -3.725 1.00 0.00 C flip ATOM 113 NE2 HIS A 496 7.044 0.055 -4.625 1.00 0.00 N flip ATOM 0 HA HIS A 496 5.076 3.603 -3.246 1.00 0.00 H new ATOM 0 HB2 HIS A 496 5.294 1.540 -1.022 1.00 0.00 H new ATOM 0 HB3 HIS A 496 4.171 1.454 -2.363 1.00 0.00 H new ATOM 0 HD1 HIS A 496 8.005 1.093 -1.784 1.00 0.00 H new ATOM 0 HD2 HIS A 496 4.994 0.655 -4.662 1.00 0.00 H new ATOM 0 HE1 HIS A 496 9.016 -0.168 -3.830 1.00 0.00 H new ATOM 122 N SER A 497 3.077 4.508 -2.118 1.00 0.00 N ATOM 123 CA SER A 497 1.927 5.138 -1.481 1.00 0.00 C ATOM 124 C SER A 497 0.621 4.586 -2.041 1.00 0.00 C ATOM 125 O SER A 497 0.456 4.461 -3.254 1.00 0.00 O ATOM 126 CB SER A 497 1.981 6.655 -1.674 1.00 0.00 C ATOM 127 OG SER A 497 1.638 7.334 -0.479 1.00 0.00 O ATOM 0 H SER A 497 3.062 4.534 -3.138 1.00 0.00 H new ATOM 0 HA SER A 497 1.964 4.912 -0.415 1.00 0.00 H new ATOM 0 HB2 SER A 497 2.982 6.949 -1.988 1.00 0.00 H new ATOM 0 HB3 SER A 497 1.298 6.948 -2.471 1.00 0.00 H new ATOM 0 HG SER A 497 1.682 8.302 -0.628 1.00 0.00 H new ATOM 133 N CYS A 498 -0.304 4.258 -1.146 1.00 0.00 N ATOM 134 CA CYS A 498 -1.599 3.721 -1.543 1.00 0.00 C ATOM 135 C CYS A 498 -2.525 4.839 -2.021 1.00 0.00 C ATOM 136 O CYS A 498 -2.808 5.779 -1.277 1.00 0.00 O ATOM 137 CB CYS A 498 -2.235 2.976 -0.370 1.00 0.00 C ATOM 138 SG CYS A 498 -3.768 2.114 -0.783 1.00 0.00 S ATOM 0 H CYS A 498 -0.180 4.355 -0.138 1.00 0.00 H new ATOM 0 HA CYS A 498 -1.448 3.026 -2.369 1.00 0.00 H new ATOM 0 HB2 CYS A 498 -1.518 2.253 0.018 1.00 0.00 H new ATOM 0 HB3 CYS A 498 -2.436 3.687 0.431 1.00 0.00 H new ATOM 0 HG CYS A 498 -3.520 0.851 -0.968 1.00 0.00 H new ATOM 143 N PRO A 499 -3.007 4.763 -3.276 1.00 0.00 N ATOM 144 CA PRO A 499 -3.895 5.782 -3.844 1.00 0.00 C ATOM 145 C PRO A 499 -5.330 5.678 -3.329 1.00 0.00 C ATOM 146 O PRO A 499 -6.116 6.613 -3.475 1.00 0.00 O ATOM 147 CB PRO A 499 -3.847 5.486 -5.342 1.00 0.00 C ATOM 148 CG PRO A 499 -3.587 4.022 -5.425 1.00 0.00 C ATOM 149 CD PRO A 499 -2.717 3.684 -4.243 1.00 0.00 C ATOM 0 HA PRO A 499 -3.577 6.789 -3.574 1.00 0.00 H new ATOM 0 HB2 PRO A 499 -4.786 5.751 -5.829 1.00 0.00 H new ATOM 0 HB3 PRO A 499 -3.060 6.057 -5.834 1.00 0.00 H new ATOM 0 HG2 PRO A 499 -4.520 3.458 -5.396 1.00 0.00 H new ATOM 0 HG3 PRO A 499 -3.089 3.767 -6.361 1.00 0.00 H new ATOM 0 HD2 PRO A 499 -2.960 2.703 -3.834 1.00 0.00 H new ATOM 0 HD3 PRO A 499 -1.662 3.663 -4.515 1.00 0.00 H new ATOM 157 N LYS A 500 -5.668 4.540 -2.730 1.00 0.00 N ATOM 158 CA LYS A 500 -7.012 4.329 -2.204 1.00 0.00 C ATOM 159 C LYS A 500 -7.266 5.204 -0.979 1.00 0.00 C ATOM 160 O LYS A 500 -8.364 5.729 -0.799 1.00 0.00 O ATOM 161 CB LYS A 500 -7.220 2.857 -1.844 1.00 0.00 C ATOM 162 CG LYS A 500 -7.516 1.972 -3.044 1.00 0.00 C ATOM 163 CD LYS A 500 -8.850 2.325 -3.683 1.00 0.00 C ATOM 164 CE LYS A 500 -8.661 3.093 -4.982 1.00 0.00 C ATOM 165 NZ LYS A 500 -8.196 2.208 -6.086 1.00 0.00 N ATOM 0 H LYS A 500 -5.033 3.753 -2.597 1.00 0.00 H new ATOM 0 HA LYS A 500 -7.723 4.610 -2.981 1.00 0.00 H new ATOM 0 HB2 LYS A 500 -6.328 2.485 -1.341 1.00 0.00 H new ATOM 0 HB3 LYS A 500 -8.043 2.778 -1.134 1.00 0.00 H new ATOM 0 HG2 LYS A 500 -6.720 2.078 -3.781 1.00 0.00 H new ATOM 0 HG3 LYS A 500 -7.526 0.927 -2.733 1.00 0.00 H new ATOM 0 HD2 LYS A 500 -9.414 1.413 -3.877 1.00 0.00 H new ATOM 0 HD3 LYS A 500 -9.440 2.923 -2.988 1.00 0.00 H new ATOM 0 HE2 LYS A 500 -9.602 3.564 -5.266 1.00 0.00 H new ATOM 0 HE3 LYS A 500 -7.937 3.894 -4.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 500 -7.731 2.782 -6.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 500 -7.521 1.511 -5.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 500 -9.011 1.713 -6.500 1.00 0.00 H new ATOM 179 N CYS A 501 -6.247 5.356 -0.141 1.00 0.00 N ATOM 180 CA CYS A 501 -6.367 6.167 1.066 1.00 0.00 C ATOM 181 C CYS A 501 -5.200 7.141 1.193 1.00 0.00 C ATOM 182 O CYS A 501 -5.391 8.318 1.494 1.00 0.00 O ATOM 183 CB CYS A 501 -6.440 5.272 2.307 1.00 0.00 C ATOM 184 SG CYS A 501 -5.322 3.851 2.267 1.00 0.00 S ATOM 0 H CYS A 501 -5.330 4.930 -0.274 1.00 0.00 H new ATOM 0 HA CYS A 501 -7.288 6.745 0.990 1.00 0.00 H new ATOM 0 HB2 CYS A 501 -6.213 5.873 3.188 1.00 0.00 H new ATOM 0 HB3 CYS A 501 -7.462 4.912 2.421 1.00 0.00 H new ATOM 0 HG CYS A 501 -5.159 3.462 1.037 1.00 0.00 H new ATOM 189 N GLY A 502 -3.989 6.642 0.960 1.00 0.00 N ATOM 190 CA GLY A 502 -2.810 7.486 1.054 1.00 0.00 C ATOM 191 C GLY A 502 -1.876 7.055 2.169 1.00 0.00 C ATOM 192 O GLY A 502 -1.195 7.884 2.773 1.00 0.00 O ATOM 0 H GLY A 502 -3.803 5.671 0.708 1.00 0.00 H new ATOM 0 HA2 GLY A 502 -2.274 7.463 0.105 1.00 0.00 H new ATOM 0 HA3 GLY A 502 -3.118 8.518 1.221 1.00 0.00 H new ATOM 196 N GLU A 503 -1.844 5.755 2.440 1.00 0.00 N ATOM 197 CA GLU A 503 -0.988 5.212 3.488 1.00 0.00 C ATOM 198 C GLU A 503 0.422 4.957 2.962 1.00 0.00 C ATOM 199 O GLU A 503 0.597 4.403 1.876 1.00 0.00 O ATOM 200 CB GLU A 503 -1.584 3.913 4.040 1.00 0.00 C ATOM 201 CG GLU A 503 -2.142 4.050 5.446 1.00 0.00 C ATOM 202 CD GLU A 503 -3.049 2.897 5.828 1.00 0.00 C ATOM 203 OE1 GLU A 503 -2.538 1.892 6.365 1.00 0.00 O ATOM 204 OE2 GLU A 503 -4.271 2.999 5.590 1.00 0.00 O ATOM 0 H GLU A 503 -2.402 5.057 1.948 1.00 0.00 H new ATOM 0 HA GLU A 503 -0.928 5.946 4.291 1.00 0.00 H new ATOM 0 HB2 GLU A 503 -2.378 3.576 3.374 1.00 0.00 H new ATOM 0 HB3 GLU A 503 -0.815 3.140 4.037 1.00 0.00 H new ATOM 0 HG2 GLU A 503 -1.317 4.109 6.156 1.00 0.00 H new ATOM 0 HG3 GLU A 503 -2.697 4.985 5.523 1.00 0.00 H new ATOM 211 N VAL A 504 1.422 5.363 3.736 1.00 0.00 N ATOM 212 CA VAL A 504 2.813 5.174 3.344 1.00 0.00 C ATOM 213 C VAL A 504 3.224 3.714 3.496 1.00 0.00 C ATOM 214 O VAL A 504 3.164 3.152 4.590 1.00 0.00 O ATOM 215 CB VAL A 504 3.760 6.053 4.184 1.00 0.00 C ATOM 216 CG1 VAL A 504 5.179 5.981 3.642 1.00 0.00 C ATOM 217 CG2 VAL A 504 3.265 7.491 4.217 1.00 0.00 C ATOM 0 H VAL A 504 1.296 5.824 4.637 1.00 0.00 H new ATOM 0 HA VAL A 504 2.893 5.469 2.298 1.00 0.00 H new ATOM 0 HB VAL A 504 3.768 5.673 5.205 1.00 0.00 H new ATOM 0 HG11 VAL A 504 5.832 6.608 4.248 1.00 0.00 H new ATOM 0 HG12 VAL A 504 5.530 4.950 3.678 1.00 0.00 H new ATOM 0 HG13 VAL A 504 5.193 6.333 2.611 1.00 0.00 H new ATOM 0 HG21 VAL A 504 3.946 8.097 4.815 1.00 0.00 H new ATOM 0 HG22 VAL A 504 3.225 7.885 3.202 1.00 0.00 H new ATOM 0 HG23 VAL A 504 2.269 7.523 4.658 1.00 0.00 H new ATOM 227 N LEU A 505 3.631 3.101 2.390 1.00 0.00 N ATOM 228 CA LEU A 505 4.039 1.701 2.397 1.00 0.00 C ATOM 229 C LEU A 505 5.561 1.563 2.349 1.00 0.00 C ATOM 230 O LEU A 505 6.234 2.301 1.628 1.00 0.00 O ATOM 231 CB LEU A 505 3.410 0.967 1.212 1.00 0.00 C ATOM 232 CG LEU A 505 2.005 0.423 1.465 1.00 0.00 C ATOM 233 CD1 LEU A 505 2.045 -0.706 2.482 1.00 0.00 C ATOM 234 CD2 LEU A 505 1.082 1.536 1.939 1.00 0.00 C ATOM 0 H LEU A 505 3.687 3.552 1.477 1.00 0.00 H new ATOM 0 HA LEU A 505 3.690 1.254 3.328 1.00 0.00 H new ATOM 0 HB2 LEU A 505 3.373 1.647 0.361 1.00 0.00 H new ATOM 0 HB3 LEU A 505 4.060 0.138 0.930 1.00 0.00 H new ATOM 0 HG LEU A 505 1.615 0.026 0.528 1.00 0.00 H new ATOM 0 HD11 LEU A 505 1.035 -1.081 2.649 1.00 0.00 H new ATOM 0 HD12 LEU A 505 2.674 -1.513 2.105 1.00 0.00 H new ATOM 0 HD13 LEU A 505 2.455 -0.335 3.421 1.00 0.00 H new ATOM 0 HD21 LEU A 505 0.085 1.132 2.115 1.00 0.00 H new ATOM 0 HD22 LEU A 505 1.470 1.961 2.865 1.00 0.00 H new ATOM 0 HD23 LEU A 505 1.029 2.314 1.177 1.00 0.00 H new ATOM 246 N PRO A 506 6.126 0.612 3.117 1.00 0.00 N ATOM 247 CA PRO A 506 7.575 0.384 3.155 1.00 0.00 C ATOM 248 C PRO A 506 8.141 0.017 1.787 1.00 0.00 C ATOM 249 O PRO A 506 9.102 0.627 1.319 1.00 0.00 O ATOM 250 CB PRO A 506 7.737 -0.793 4.126 1.00 0.00 C ATOM 251 CG PRO A 506 6.481 -0.812 4.925 1.00 0.00 C ATOM 252 CD PRO A 506 5.403 -0.312 4.009 1.00 0.00 C ATOM 0 HA PRO A 506 8.113 1.281 3.460 1.00 0.00 H new ATOM 0 HB2 PRO A 506 7.877 -1.731 3.589 1.00 0.00 H new ATOM 0 HB3 PRO A 506 8.609 -0.659 4.766 1.00 0.00 H new ATOM 0 HG2 PRO A 506 6.258 -1.819 5.278 1.00 0.00 H new ATOM 0 HG3 PRO A 506 6.569 -0.178 5.807 1.00 0.00 H new ATOM 0 HD2 PRO A 506 4.936 -1.126 3.454 1.00 0.00 H new ATOM 0 HD3 PRO A 506 4.610 0.195 4.558 1.00 0.00 H new ATOM 260 N ASP A 507 7.540 -0.985 1.151 1.00 0.00 N ATOM 261 CA ASP A 507 7.991 -1.431 -0.164 1.00 0.00 C ATOM 262 C ASP A 507 6.875 -2.156 -0.912 1.00 0.00 C ATOM 263 O ASP A 507 5.747 -2.243 -0.430 1.00 0.00 O ATOM 264 CB ASP A 507 9.213 -2.342 -0.030 1.00 0.00 C ATOM 265 CG ASP A 507 8.977 -3.495 0.926 1.00 0.00 C ATOM 266 OD1 ASP A 507 8.504 -3.245 2.053 1.00 0.00 O ATOM 267 OD2 ASP A 507 9.266 -4.649 0.545 1.00 0.00 O ATOM 0 H ASP A 507 6.743 -1.502 1.523 1.00 0.00 H new ATOM 0 HA ASP A 507 8.270 -0.548 -0.739 1.00 0.00 H new ATOM 0 HB2 ASP A 507 9.477 -2.736 -1.011 1.00 0.00 H new ATOM 0 HB3 ASP A 507 10.063 -1.755 0.317 1.00 0.00 H new ATOM 272 N ILE A 508 7.200 -2.667 -2.095 1.00 0.00 N ATOM 273 CA ILE A 508 6.232 -3.380 -2.922 1.00 0.00 C ATOM 274 C ILE A 508 5.647 -4.583 -2.189 1.00 0.00 C ATOM 275 O ILE A 508 4.442 -4.828 -2.238 1.00 0.00 O ATOM 276 CB ILE A 508 6.872 -3.834 -4.256 1.00 0.00 C ATOM 277 CG1 ILE A 508 5.838 -3.804 -5.383 1.00 0.00 C ATOM 278 CG2 ILE A 508 7.497 -5.221 -4.137 1.00 0.00 C ATOM 279 CD1 ILE A 508 6.116 -2.748 -6.431 1.00 0.00 C ATOM 0 H ILE A 508 8.132 -2.600 -2.505 1.00 0.00 H new ATOM 0 HA ILE A 508 5.420 -2.685 -3.139 1.00 0.00 H new ATOM 0 HB ILE A 508 7.672 -3.133 -4.495 1.00 0.00 H new ATOM 0 HG12 ILE A 508 5.808 -4.782 -5.863 1.00 0.00 H new ATOM 0 HG13 ILE A 508 4.851 -3.629 -4.955 1.00 0.00 H new ATOM 0 HG21 ILE A 508 7.936 -5.505 -5.093 1.00 0.00 H new ATOM 0 HG22 ILE A 508 8.273 -5.206 -3.372 1.00 0.00 H new ATOM 0 HG23 ILE A 508 6.729 -5.944 -3.861 1.00 0.00 H new ATOM 0 HD11 ILE A 508 5.343 -2.785 -7.199 1.00 0.00 H new ATOM 0 HD12 ILE A 508 6.117 -1.763 -5.964 1.00 0.00 H new ATOM 0 HD13 ILE A 508 7.089 -2.935 -6.886 1.00 0.00 H new ATOM 291 N ASP A 509 6.510 -5.330 -1.513 1.00 0.00 N ATOM 292 CA ASP A 509 6.078 -6.510 -0.771 1.00 0.00 C ATOM 293 C ASP A 509 5.027 -6.133 0.265 1.00 0.00 C ATOM 294 O ASP A 509 3.950 -6.727 0.323 1.00 0.00 O ATOM 295 CB ASP A 509 7.272 -7.178 -0.086 1.00 0.00 C ATOM 296 CG ASP A 509 8.095 -8.014 -1.045 1.00 0.00 C ATOM 297 OD1 ASP A 509 7.498 -8.802 -1.808 1.00 0.00 O ATOM 298 OD2 ASP A 509 9.337 -7.882 -1.033 1.00 0.00 O ATOM 0 H ASP A 509 7.511 -5.142 -1.462 1.00 0.00 H new ATOM 0 HA ASP A 509 5.638 -7.215 -1.476 1.00 0.00 H new ATOM 0 HB2 ASP A 509 7.906 -6.412 0.360 1.00 0.00 H new ATOM 0 HB3 ASP A 509 6.914 -7.810 0.727 1.00 0.00 H new ATOM 303 N THR A 510 5.345 -5.127 1.070 1.00 0.00 N ATOM 304 CA THR A 510 4.431 -4.646 2.094 1.00 0.00 C ATOM 305 C THR A 510 3.254 -3.922 1.453 1.00 0.00 C ATOM 306 O THR A 510 2.133 -3.952 1.962 1.00 0.00 O ATOM 307 CB THR A 510 5.168 -3.712 3.052 1.00 0.00 C ATOM 308 OG1 THR A 510 6.012 -2.825 2.337 1.00 0.00 O ATOM 309 CG2 THR A 510 6.022 -4.449 4.062 1.00 0.00 C ATOM 0 H THR A 510 6.234 -4.628 1.032 1.00 0.00 H new ATOM 0 HA THR A 510 4.049 -5.499 2.655 1.00 0.00 H new ATOM 0 HB THR A 510 4.389 -3.168 3.586 1.00 0.00 H new ATOM 0 HG1 THR A 510 6.920 -3.192 2.306 1.00 0.00 H new ATOM 0 HG21 THR A 510 6.519 -3.729 4.713 1.00 0.00 H new ATOM 0 HG22 THR A 510 5.391 -5.105 4.662 1.00 0.00 H new ATOM 0 HG23 THR A 510 6.772 -5.044 3.540 1.00 0.00 H new ATOM 317 N LEU A 511 3.526 -3.268 0.329 1.00 0.00 N ATOM 318 CA LEU A 511 2.509 -2.526 -0.403 1.00 0.00 C ATOM 319 C LEU A 511 1.479 -3.471 -1.016 1.00 0.00 C ATOM 320 O LEU A 511 0.286 -3.168 -1.051 1.00 0.00 O ATOM 321 CB LEU A 511 3.178 -1.671 -1.489 1.00 0.00 C ATOM 322 CG LEU A 511 2.298 -1.307 -2.685 1.00 0.00 C ATOM 323 CD1 LEU A 511 1.113 -0.466 -2.241 1.00 0.00 C ATOM 324 CD2 LEU A 511 3.111 -0.570 -3.739 1.00 0.00 C ATOM 0 H LEU A 511 4.452 -3.238 -0.097 1.00 0.00 H new ATOM 0 HA LEU A 511 1.983 -1.871 0.291 1.00 0.00 H new ATOM 0 HB2 LEU A 511 3.535 -0.749 -1.030 1.00 0.00 H new ATOM 0 HB3 LEU A 511 4.055 -2.204 -1.856 1.00 0.00 H new ATOM 0 HG LEU A 511 1.918 -2.229 -3.125 1.00 0.00 H new ATOM 0 HD11 LEU A 511 0.499 -0.217 -3.106 1.00 0.00 H new ATOM 0 HD12 LEU A 511 0.517 -1.028 -1.522 1.00 0.00 H new ATOM 0 HD13 LEU A 511 1.472 0.452 -1.775 1.00 0.00 H new ATOM 0 HD21 LEU A 511 2.469 -0.318 -4.583 1.00 0.00 H new ATOM 0 HD22 LEU A 511 3.520 0.344 -3.309 1.00 0.00 H new ATOM 0 HD23 LEU A 511 3.927 -1.207 -4.081 1.00 0.00 H new ATOM 336 N GLN A 512 1.947 -4.617 -1.499 1.00 0.00 N ATOM 337 CA GLN A 512 1.067 -5.605 -2.111 1.00 0.00 C ATOM 338 C GLN A 512 0.055 -6.138 -1.100 1.00 0.00 C ATOM 339 O GLN A 512 -1.104 -6.378 -1.437 1.00 0.00 O ATOM 340 CB GLN A 512 1.886 -6.764 -2.688 1.00 0.00 C ATOM 341 CG GLN A 512 1.992 -6.738 -4.203 1.00 0.00 C ATOM 342 CD GLN A 512 2.883 -5.619 -4.707 1.00 0.00 C ATOM 343 OE1 GLN A 512 4.055 -5.835 -5.014 1.00 0.00 O ATOM 344 NE2 GLN A 512 2.329 -4.416 -4.794 1.00 0.00 N ATOM 0 H GLN A 512 2.931 -4.884 -1.478 1.00 0.00 H new ATOM 0 HA GLN A 512 0.523 -5.115 -2.919 1.00 0.00 H new ATOM 0 HB2 GLN A 512 2.889 -6.737 -2.261 1.00 0.00 H new ATOM 0 HB3 GLN A 512 1.434 -7.707 -2.380 1.00 0.00 H new ATOM 0 HG2 GLN A 512 2.383 -7.694 -4.552 1.00 0.00 H new ATOM 0 HG3 GLN A 512 0.996 -6.625 -4.631 1.00 0.00 H new ATOM 0 HE21 GLN A 512 1.353 -4.284 -4.528 1.00 0.00 H new ATOM 0 HE22 GLN A 512 2.879 -3.624 -5.126 1.00 0.00 H new ATOM 353 N ILE A 513 0.502 -6.324 0.137 1.00 0.00 N ATOM 354 CA ILE A 513 -0.363 -6.832 1.194 1.00 0.00 C ATOM 355 C ILE A 513 -1.430 -5.811 1.577 1.00 0.00 C ATOM 356 O ILE A 513 -2.555 -6.175 1.920 1.00 0.00 O ATOM 357 CB ILE A 513 0.446 -7.209 2.451 1.00 0.00 C ATOM 358 CG1 ILE A 513 1.614 -8.124 2.080 1.00 0.00 C ATOM 359 CG2 ILE A 513 -0.452 -7.880 3.480 1.00 0.00 C ATOM 360 CD1 ILE A 513 2.845 -7.910 2.933 1.00 0.00 C ATOM 0 H ILE A 513 1.459 -6.130 0.432 1.00 0.00 H new ATOM 0 HA ILE A 513 -0.847 -7.726 0.800 1.00 0.00 H new ATOM 0 HB ILE A 513 0.849 -6.296 2.889 1.00 0.00 H new ATOM 0 HG12 ILE A 513 1.295 -9.162 2.171 1.00 0.00 H new ATOM 0 HG13 ILE A 513 1.874 -7.961 1.034 1.00 0.00 H new ATOM 0 HG21 ILE A 513 0.135 -8.140 4.361 1.00 0.00 H new ATOM 0 HG22 ILE A 513 -1.252 -7.197 3.765 1.00 0.00 H new ATOM 0 HG23 ILE A 513 -0.883 -8.785 3.052 1.00 0.00 H new ATOM 0 HD11 ILE A 513 3.632 -8.593 2.613 1.00 0.00 H new ATOM 0 HD12 ILE A 513 3.190 -6.882 2.823 1.00 0.00 H new ATOM 0 HD13 ILE A 513 2.601 -8.101 3.978 1.00 0.00 H new ATOM 372 N HIS A 514 -1.070 -4.533 1.521 1.00 0.00 N ATOM 373 CA HIS A 514 -2.000 -3.464 1.867 1.00 0.00 C ATOM 374 C HIS A 514 -3.097 -3.326 0.816 1.00 0.00 C ATOM 375 O HIS A 514 -4.284 -3.383 1.134 1.00 0.00 O ATOM 376 CB HIS A 514 -1.253 -2.136 2.019 1.00 0.00 C ATOM 377 CG HIS A 514 -2.152 -0.971 2.300 1.00 0.00 C ATOM 378 ND1 HIS A 514 -2.756 -0.744 3.517 1.00 0.00 N ATOM 379 CD2 HIS A 514 -2.552 0.044 1.490 1.00 0.00 C ATOM 380 CE1 HIS A 514 -3.489 0.372 3.411 1.00 0.00 C ATOM 381 NE2 HIS A 514 -3.399 0.889 2.201 1.00 0.00 N ATOM 0 H HIS A 514 -0.143 -4.213 1.240 1.00 0.00 H new ATOM 0 HA HIS A 514 -2.467 -3.722 2.817 1.00 0.00 H new ATOM 0 HB2 HIS A 514 -0.527 -2.227 2.827 1.00 0.00 H new ATOM 0 HB3 HIS A 514 -0.691 -1.938 1.106 1.00 0.00 H new ATOM 0 HD2 HIS A 514 -2.259 0.174 0.459 1.00 0.00 H new ATOM 0 HE1 HIS A 514 -4.077 0.794 4.212 1.00 0.00 H new ATOM 0 HE2 HIS A 514 -3.856 1.734 1.857 1.00 0.00 H new ATOM 389 N VAL A 515 -2.694 -3.139 -0.436 1.00 0.00 N ATOM 390 CA VAL A 515 -3.645 -2.986 -1.532 1.00 0.00 C ATOM 391 C VAL A 515 -4.588 -4.183 -1.623 1.00 0.00 C ATOM 392 O VAL A 515 -5.730 -4.052 -2.065 1.00 0.00 O ATOM 393 CB VAL A 515 -2.923 -2.812 -2.881 1.00 0.00 C ATOM 394 CG1 VAL A 515 -3.919 -2.478 -3.982 1.00 0.00 C ATOM 395 CG2 VAL A 515 -1.848 -1.740 -2.778 1.00 0.00 C ATOM 0 H VAL A 515 -1.715 -3.090 -0.718 1.00 0.00 H new ATOM 0 HA VAL A 515 -4.226 -2.089 -1.319 1.00 0.00 H new ATOM 0 HB VAL A 515 -2.439 -3.754 -3.137 1.00 0.00 H new ATOM 0 HG11 VAL A 515 -3.390 -2.359 -4.927 1.00 0.00 H new ATOM 0 HG12 VAL A 515 -4.646 -3.285 -4.072 1.00 0.00 H new ATOM 0 HG13 VAL A 515 -4.436 -1.550 -3.736 1.00 0.00 H new ATOM 0 HG21 VAL A 515 -1.349 -1.631 -3.741 1.00 0.00 H new ATOM 0 HG22 VAL A 515 -2.306 -0.791 -2.498 1.00 0.00 H new ATOM 0 HG23 VAL A 515 -1.118 -2.028 -2.022 1.00 0.00 H new ATOM 405 N MET A 516 -4.104 -5.348 -1.210 1.00 0.00 N ATOM 406 CA MET A 516 -4.904 -6.568 -1.252 1.00 0.00 C ATOM 407 C MET A 516 -6.068 -6.504 -0.267 1.00 0.00 C ATOM 408 O MET A 516 -7.200 -6.845 -0.609 1.00 0.00 O ATOM 409 CB MET A 516 -4.029 -7.785 -0.947 1.00 0.00 C ATOM 410 CG MET A 516 -4.355 -8.999 -1.802 1.00 0.00 C ATOM 411 SD MET A 516 -2.962 -9.537 -2.815 1.00 0.00 S ATOM 412 CE MET A 516 -3.209 -8.543 -4.284 1.00 0.00 C ATOM 0 H MET A 516 -3.161 -5.475 -0.842 1.00 0.00 H new ATOM 0 HA MET A 516 -5.315 -6.663 -2.257 1.00 0.00 H new ATOM 0 HB2 MET A 516 -2.983 -7.516 -1.096 1.00 0.00 H new ATOM 0 HB3 MET A 516 -4.143 -8.050 0.104 1.00 0.00 H new ATOM 0 HG2 MET A 516 -4.666 -9.820 -1.156 1.00 0.00 H new ATOM 0 HG3 MET A 516 -5.200 -8.765 -2.450 1.00 0.00 H new ATOM 0 HE1 MET A 516 -2.424 -8.762 -5.008 1.00 0.00 H new ATOM 0 HE2 MET A 516 -4.181 -8.774 -4.721 1.00 0.00 H new ATOM 0 HE3 MET A 516 -3.173 -7.486 -4.019 1.00 0.00 H new ATOM 422 N ASP A 517 -5.783 -6.074 0.958 1.00 0.00 N ATOM 423 CA ASP A 517 -6.809 -5.977 1.991 1.00 0.00 C ATOM 424 C ASP A 517 -7.491 -4.611 1.976 1.00 0.00 C ATOM 425 O ASP A 517 -8.618 -4.466 2.449 1.00 0.00 O ATOM 426 CB ASP A 517 -6.198 -6.236 3.369 1.00 0.00 C ATOM 427 CG ASP A 517 -5.611 -7.629 3.488 1.00 0.00 C ATOM 428 OD1 ASP A 517 -6.384 -8.607 3.419 1.00 0.00 O ATOM 429 OD2 ASP A 517 -4.378 -7.742 3.653 1.00 0.00 O ATOM 0 H ASP A 517 -4.852 -5.788 1.260 1.00 0.00 H new ATOM 0 HA ASP A 517 -7.564 -6.735 1.780 1.00 0.00 H new ATOM 0 HB2 ASP A 517 -5.419 -5.499 3.563 1.00 0.00 H new ATOM 0 HB3 ASP A 517 -6.963 -6.100 4.134 1.00 0.00 H new ATOM 434 N CYS A 518 -6.804 -3.610 1.434 1.00 0.00 N ATOM 435 CA CYS A 518 -7.350 -2.259 1.366 1.00 0.00 C ATOM 436 C CYS A 518 -8.655 -2.234 0.576 1.00 0.00 C ATOM 437 O CYS A 518 -8.918 -3.122 -0.236 1.00 0.00 O ATOM 438 CB CYS A 518 -6.338 -1.306 0.728 1.00 0.00 C ATOM 439 SG CYS A 518 -6.781 0.440 0.871 1.00 0.00 S ATOM 0 H CYS A 518 -5.870 -3.709 1.036 1.00 0.00 H new ATOM 0 HA CYS A 518 -7.557 -1.930 2.384 1.00 0.00 H new ATOM 0 HB2 CYS A 518 -5.364 -1.462 1.192 1.00 0.00 H new ATOM 0 HB3 CYS A 518 -6.232 -1.558 -0.327 1.00 0.00 H new ATOM 0 HG CYS A 518 -5.842 1.170 0.347 1.00 0.00 H new