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 90:sc= -0.892 USER MOD Set 1.2: A 501 CYS SG : rot -38:sc= 0.439 USER MOD Set 1.3: A 514 HIS : no HD1:sc= -0.316 K(o=-0.53,f=-1.2) USER MOD Set 1.4: A 518 CYS SG : rot -175:sc= 0.243 USER MOD Single : A 496 HIS : no HE2:sc= -1.58 X(o=-1.6,f=-1.1) USER MOD Single : A 497 SER OG : rot 39:sc=0.000159 USER MOD Single : A 500 LYS NZ :NH3+ -148:sc= -0.838 (180deg=-1.31) USER MOD Single : A 510 THR OG1 : rot 180:sc= 0 USER MOD Single : A 512 GLN : amide:sc= -0.466 X(o=-0.47,f=-0.49) USER MOD Single : A 516 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N HIS A 496 6.191 3.667 -2.505 1.00 0.00 N ATOM 105 CA HIS A 496 5.268 2.773 -1.813 1.00 0.00 C ATOM 106 C HIS A 496 4.149 3.565 -1.143 1.00 0.00 C ATOM 107 O HIS A 496 4.202 3.842 0.055 1.00 0.00 O ATOM 108 CB HIS A 496 6.007 1.930 -0.765 1.00 0.00 C ATOM 109 CG HIS A 496 7.498 1.935 -0.915 1.00 0.00 C ATOM 110 ND1 HIS A 496 8.325 2.763 -0.185 1.00 0.00 N ATOM 111 CD2 HIS A 496 8.309 1.204 -1.713 1.00 0.00 C ATOM 112 CE1 HIS A 496 9.581 2.540 -0.529 1.00 0.00 C ATOM 113 NE2 HIS A 496 9.599 1.599 -1.454 1.00 0.00 N ATOM 0 HA HIS A 496 4.832 2.105 -2.556 1.00 0.00 H new ATOM 0 HB2 HIS A 496 5.751 2.299 0.228 1.00 0.00 H new ATOM 0 HB3 HIS A 496 5.650 0.902 -0.824 1.00 0.00 H new ATOM 0 HD1 HIS A 496 8.015 3.441 0.511 1.00 0.00 H new ATOM 0 HD2 HIS A 496 8.000 0.450 -2.422 1.00 0.00 H new ATOM 0 HE1 HIS A 496 10.446 3.043 -0.122 1.00 0.00 H new ATOM 122 N SER A 497 3.138 3.929 -1.923 1.00 0.00 N ATOM 123 CA SER A 497 2.010 4.691 -1.400 1.00 0.00 C ATOM 124 C SER A 497 0.686 4.112 -1.888 1.00 0.00 C ATOM 125 O SER A 497 0.501 3.880 -3.082 1.00 0.00 O ATOM 126 CB SER A 497 2.120 6.158 -1.814 1.00 0.00 C ATOM 127 OG SER A 497 2.512 6.278 -3.171 1.00 0.00 O ATOM 0 H SER A 497 3.076 3.710 -2.917 1.00 0.00 H new ATOM 0 HA SER A 497 2.036 4.625 -0.312 1.00 0.00 H new ATOM 0 HB2 SER A 497 1.161 6.654 -1.664 1.00 0.00 H new ATOM 0 HB3 SER A 497 2.844 6.665 -1.177 1.00 0.00 H new ATOM 0 HG SER A 497 2.071 5.582 -3.702 1.00 0.00 H new ATOM 133 N CYS A 498 -0.232 3.885 -0.953 1.00 0.00 N ATOM 134 CA CYS A 498 -1.542 3.336 -1.281 1.00 0.00 C ATOM 135 C CYS A 498 -2.459 4.423 -1.847 1.00 0.00 C ATOM 136 O CYS A 498 -2.857 5.341 -1.130 1.00 0.00 O ATOM 137 CB CYS A 498 -2.173 2.717 -0.034 1.00 0.00 C ATOM 138 SG CYS A 498 -3.729 1.853 -0.343 1.00 0.00 S ATOM 0 H CYS A 498 -0.091 4.074 0.040 1.00 0.00 H new ATOM 0 HA CYS A 498 -1.414 2.565 -2.040 1.00 0.00 H new ATOM 0 HB2 CYS A 498 -1.464 2.018 0.409 1.00 0.00 H new ATOM 0 HB3 CYS A 498 -2.347 3.504 0.700 1.00 0.00 H new ATOM 0 HG CYS A 498 -3.485 0.607 -0.622 1.00 0.00 H new ATOM 143 N PRO A 499 -2.803 4.341 -3.147 1.00 0.00 N ATOM 144 CA PRO A 499 -3.668 5.331 -3.802 1.00 0.00 C ATOM 145 C PRO A 499 -5.095 5.323 -3.258 1.00 0.00 C ATOM 146 O PRO A 499 -5.840 6.286 -3.440 1.00 0.00 O ATOM 147 CB PRO A 499 -3.663 4.909 -5.279 1.00 0.00 C ATOM 148 CG PRO A 499 -2.517 3.964 -5.419 1.00 0.00 C ATOM 149 CD PRO A 499 -2.373 3.293 -4.086 1.00 0.00 C ATOM 0 HA PRO A 499 -3.304 6.345 -3.633 1.00 0.00 H new ATOM 0 HB2 PRO A 499 -4.603 4.430 -5.554 1.00 0.00 H new ATOM 0 HB3 PRO A 499 -3.542 5.772 -5.934 1.00 0.00 H new ATOM 0 HG2 PRO A 499 -2.707 3.234 -6.206 1.00 0.00 H new ATOM 0 HG3 PRO A 499 -1.604 4.494 -5.690 1.00 0.00 H new ATOM 0 HD2 PRO A 499 -2.997 2.402 -4.012 1.00 0.00 H new ATOM 0 HD3 PRO A 499 -1.346 2.979 -3.900 1.00 0.00 H new ATOM 157 N LYS A 500 -5.476 4.233 -2.599 1.00 0.00 N ATOM 158 CA LYS A 500 -6.820 4.113 -2.042 1.00 0.00 C ATOM 159 C LYS A 500 -7.014 5.058 -0.861 1.00 0.00 C ATOM 160 O LYS A 500 -7.993 5.802 -0.805 1.00 0.00 O ATOM 161 CB LYS A 500 -7.091 2.671 -1.608 1.00 0.00 C ATOM 162 CG LYS A 500 -7.354 1.726 -2.768 1.00 0.00 C ATOM 163 CD LYS A 500 -6.083 1.021 -3.214 1.00 0.00 C ATOM 164 CE LYS A 500 -5.991 0.942 -4.730 1.00 0.00 C ATOM 165 NZ LYS A 500 -5.673 2.265 -5.337 1.00 0.00 N ATOM 0 H LYS A 500 -4.877 3.424 -2.438 1.00 0.00 H new ATOM 0 HA LYS A 500 -7.530 4.390 -2.821 1.00 0.00 H new ATOM 0 HB2 LYS A 500 -6.237 2.305 -1.039 1.00 0.00 H new ATOM 0 HB3 LYS A 500 -7.950 2.658 -0.937 1.00 0.00 H new ATOM 0 HG2 LYS A 500 -8.097 0.985 -2.473 1.00 0.00 H new ATOM 0 HG3 LYS A 500 -7.774 2.284 -3.605 1.00 0.00 H new ATOM 0 HD2 LYS A 500 -5.215 1.552 -2.823 1.00 0.00 H new ATOM 0 HD3 LYS A 500 -6.057 0.015 -2.794 1.00 0.00 H new ATOM 0 HE2 LYS A 500 -5.224 0.220 -5.010 1.00 0.00 H new ATOM 0 HE3 LYS A 500 -6.935 0.576 -5.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 500 -6.124 2.335 -6.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 500 -6.030 3.024 -4.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 500 -4.643 2.360 -5.441 1.00 0.00 H new ATOM 179 N CYS A 501 -6.078 5.025 0.082 1.00 0.00 N ATOM 180 CA CYS A 501 -6.153 5.880 1.262 1.00 0.00 C ATOM 181 C CYS A 501 -4.990 6.868 1.295 1.00 0.00 C ATOM 182 O CYS A 501 -5.184 8.062 1.519 1.00 0.00 O ATOM 183 CB CYS A 501 -6.156 5.035 2.538 1.00 0.00 C ATOM 184 SG CYS A 501 -4.948 3.688 2.537 1.00 0.00 S ATOM 0 H CYS A 501 -5.260 4.417 0.053 1.00 0.00 H new ATOM 0 HA CYS A 501 -7.085 6.443 1.208 1.00 0.00 H new ATOM 0 HB2 CYS A 501 -5.959 5.684 3.391 1.00 0.00 H new ATOM 0 HB3 CYS A 501 -7.152 4.615 2.680 1.00 0.00 H new ATOM 0 HG CYS A 501 -4.885 3.162 1.350 1.00 0.00 H new ATOM 189 N GLY A 502 -3.783 6.361 1.070 1.00 0.00 N ATOM 190 CA GLY A 502 -2.607 7.212 1.077 1.00 0.00 C ATOM 191 C GLY A 502 -1.667 6.894 2.223 1.00 0.00 C ATOM 192 O GLY A 502 -0.937 7.765 2.697 1.00 0.00 O ATOM 0 H GLY A 502 -3.598 5.376 0.883 1.00 0.00 H new ATOM 0 HA2 GLY A 502 -2.075 7.098 0.133 1.00 0.00 H new ATOM 0 HA3 GLY A 502 -2.917 8.255 1.145 1.00 0.00 H new ATOM 196 N GLU A 503 -1.681 5.642 2.668 1.00 0.00 N ATOM 197 CA GLU A 503 -0.822 5.208 3.763 1.00 0.00 C ATOM 198 C GLU A 503 0.629 5.102 3.305 1.00 0.00 C ATOM 199 O GLU A 503 0.915 4.556 2.240 1.00 0.00 O ATOM 200 CB GLU A 503 -1.299 3.861 4.311 1.00 0.00 C ATOM 201 CG GLU A 503 -2.117 3.978 5.586 1.00 0.00 C ATOM 202 CD GLU A 503 -1.927 2.792 6.511 1.00 0.00 C ATOM 203 OE1 GLU A 503 -2.016 1.643 6.028 1.00 0.00 O ATOM 204 OE2 GLU A 503 -1.689 3.010 7.717 1.00 0.00 O ATOM 0 H GLU A 503 -2.279 4.909 2.286 1.00 0.00 H new ATOM 0 HA GLU A 503 -0.880 5.954 4.556 1.00 0.00 H new ATOM 0 HB2 GLU A 503 -1.897 3.360 3.550 1.00 0.00 H new ATOM 0 HB3 GLU A 503 -0.432 3.229 4.502 1.00 0.00 H new ATOM 0 HG2 GLU A 503 -1.837 4.892 6.110 1.00 0.00 H new ATOM 0 HG3 GLU A 503 -3.172 4.068 5.329 1.00 0.00 H new ATOM 211 N VAL A 504 1.541 5.628 4.117 1.00 0.00 N ATOM 212 CA VAL A 504 2.961 5.591 3.792 1.00 0.00 C ATOM 213 C VAL A 504 3.530 4.190 3.993 1.00 0.00 C ATOM 214 O VAL A 504 3.675 3.723 5.123 1.00 0.00 O ATOM 215 CB VAL A 504 3.761 6.587 4.654 1.00 0.00 C ATOM 216 CG1 VAL A 504 5.211 6.647 4.198 1.00 0.00 C ATOM 217 CG2 VAL A 504 3.124 7.969 4.605 1.00 0.00 C ATOM 0 H VAL A 504 1.322 6.084 5.003 1.00 0.00 H new ATOM 0 HA VAL A 504 3.055 5.874 2.744 1.00 0.00 H new ATOM 0 HB VAL A 504 3.743 6.238 5.687 1.00 0.00 H new ATOM 0 HG11 VAL A 504 5.759 7.356 4.819 1.00 0.00 H new ATOM 0 HG12 VAL A 504 5.663 5.659 4.290 1.00 0.00 H new ATOM 0 HG13 VAL A 504 5.252 6.969 3.158 1.00 0.00 H new ATOM 0 HG21 VAL A 504 3.703 8.658 5.220 1.00 0.00 H new ATOM 0 HG22 VAL A 504 3.109 8.326 3.575 1.00 0.00 H new ATOM 0 HG23 VAL A 504 2.104 7.913 4.985 1.00 0.00 H new ATOM 227 N LEU A 505 3.846 3.523 2.888 1.00 0.00 N ATOM 228 CA LEU A 505 4.395 2.173 2.941 1.00 0.00 C ATOM 229 C LEU A 505 5.913 2.192 2.772 1.00 0.00 C ATOM 230 O LEU A 505 6.460 3.057 2.087 1.00 0.00 O ATOM 231 CB LEU A 505 3.751 1.302 1.858 1.00 0.00 C ATOM 232 CG LEU A 505 2.221 1.304 1.862 1.00 0.00 C ATOM 233 CD1 LEU A 505 1.677 1.616 0.475 1.00 0.00 C ATOM 234 CD2 LEU A 505 1.686 -0.029 2.362 1.00 0.00 C ATOM 0 H LEU A 505 3.731 3.895 1.945 1.00 0.00 H new ATOM 0 HA LEU A 505 4.169 1.750 3.920 1.00 0.00 H new ATOM 0 HB2 LEU A 505 4.099 1.643 0.883 1.00 0.00 H new ATOM 0 HB3 LEU A 505 4.100 0.277 1.981 1.00 0.00 H new ATOM 0 HG LEU A 505 1.883 2.086 2.542 1.00 0.00 H new ATOM 0 HD11 LEU A 505 0.587 1.612 0.502 1.00 0.00 H new ATOM 0 HD12 LEU A 505 2.028 2.598 0.159 1.00 0.00 H new ATOM 0 HD13 LEU A 505 2.025 0.862 -0.231 1.00 0.00 H new ATOM 0 HD21 LEU A 505 0.596 -0.008 2.358 1.00 0.00 H new ATOM 0 HD22 LEU A 505 2.036 -0.829 1.710 1.00 0.00 H new ATOM 0 HD23 LEU A 505 2.041 -0.206 3.377 1.00 0.00 H new ATOM 246 N PRO A 506 6.617 1.242 3.408 1.00 0.00 N ATOM 247 CA PRO A 506 8.071 1.154 3.338 1.00 0.00 C ATOM 248 C PRO A 506 8.564 0.359 2.132 1.00 0.00 C ATOM 249 O PRO A 506 9.569 0.715 1.518 1.00 0.00 O ATOM 250 CB PRO A 506 8.420 0.428 4.633 1.00 0.00 C ATOM 251 CG PRO A 506 7.262 -0.483 4.873 1.00 0.00 C ATOM 252 CD PRO A 506 6.050 0.182 4.263 1.00 0.00 C ATOM 0 HA PRO A 506 8.536 2.133 3.226 1.00 0.00 H new ATOM 0 HB2 PRO A 506 9.351 -0.130 4.537 1.00 0.00 H new ATOM 0 HB3 PRO A 506 8.552 1.128 5.458 1.00 0.00 H new ATOM 0 HG2 PRO A 506 7.437 -1.459 4.419 1.00 0.00 H new ATOM 0 HG3 PRO A 506 7.116 -0.649 5.940 1.00 0.00 H new ATOM 0 HD2 PRO A 506 5.457 -0.525 3.682 1.00 0.00 H new ATOM 0 HD3 PRO A 506 5.394 0.595 5.029 1.00 0.00 H new ATOM 260 N ASP A 507 7.862 -0.722 1.797 1.00 0.00 N ATOM 261 CA ASP A 507 8.258 -1.555 0.666 1.00 0.00 C ATOM 262 C ASP A 507 7.053 -1.978 -0.167 1.00 0.00 C ATOM 263 O ASP A 507 5.908 -1.876 0.275 1.00 0.00 O ATOM 264 CB ASP A 507 9.008 -2.793 1.158 1.00 0.00 C ATOM 265 CG ASP A 507 8.268 -3.514 2.267 1.00 0.00 C ATOM 266 OD1 ASP A 507 7.402 -4.357 1.952 1.00 0.00 O ATOM 267 OD2 ASP A 507 8.554 -3.236 3.452 1.00 0.00 O ATOM 0 H ASP A 507 7.025 -1.038 2.287 1.00 0.00 H new ATOM 0 HA ASP A 507 8.916 -0.960 0.032 1.00 0.00 H new ATOM 0 HB2 ASP A 507 9.162 -3.477 0.323 1.00 0.00 H new ATOM 0 HB3 ASP A 507 9.995 -2.499 1.515 1.00 0.00 H new ATOM 272 N ILE A 508 7.325 -2.458 -1.377 1.00 0.00 N ATOM 273 CA ILE A 508 6.272 -2.907 -2.282 1.00 0.00 C ATOM 274 C ILE A 508 5.654 -4.215 -1.800 1.00 0.00 C ATOM 275 O ILE A 508 4.535 -4.559 -2.182 1.00 0.00 O ATOM 276 CB ILE A 508 6.807 -3.107 -3.714 1.00 0.00 C ATOM 277 CG1 ILE A 508 7.660 -1.909 -4.138 1.00 0.00 C ATOM 278 CG2 ILE A 508 5.655 -3.315 -4.687 1.00 0.00 C ATOM 279 CD1 ILE A 508 9.146 -2.136 -3.968 1.00 0.00 C ATOM 0 H ILE A 508 8.269 -2.546 -1.754 1.00 0.00 H new ATOM 0 HA ILE A 508 5.511 -2.127 -2.291 1.00 0.00 H new ATOM 0 HB ILE A 508 7.435 -3.998 -3.728 1.00 0.00 H new ATOM 0 HG12 ILE A 508 7.453 -1.677 -5.183 1.00 0.00 H new ATOM 0 HG13 ILE A 508 7.364 -1.038 -3.554 1.00 0.00 H new ATOM 0 HG21 ILE A 508 6.050 -3.455 -5.693 1.00 0.00 H new ATOM 0 HG22 ILE A 508 5.086 -4.198 -4.394 1.00 0.00 H new ATOM 0 HG23 ILE A 508 5.003 -2.442 -4.671 1.00 0.00 H new ATOM 0 HD11 ILE A 508 9.689 -1.247 -4.288 1.00 0.00 H new ATOM 0 HD12 ILE A 508 9.366 -2.338 -2.920 1.00 0.00 H new ATOM 0 HD13 ILE A 508 9.456 -2.987 -4.574 1.00 0.00 H new ATOM 291 N ASP A 509 6.382 -4.939 -0.953 1.00 0.00 N ATOM 292 CA ASP A 509 5.892 -6.203 -0.419 1.00 0.00 C ATOM 293 C ASP A 509 4.679 -5.958 0.466 1.00 0.00 C ATOM 294 O ASP A 509 3.631 -6.579 0.292 1.00 0.00 O ATOM 295 CB ASP A 509 6.993 -6.909 0.377 1.00 0.00 C ATOM 296 CG ASP A 509 7.372 -8.249 -0.223 1.00 0.00 C ATOM 297 OD1 ASP A 509 6.601 -9.216 -0.049 1.00 0.00 O ATOM 298 OD2 ASP A 509 8.439 -8.331 -0.868 1.00 0.00 O ATOM 0 H ASP A 509 7.310 -4.672 -0.624 1.00 0.00 H new ATOM 0 HA ASP A 509 5.600 -6.845 -1.250 1.00 0.00 H new ATOM 0 HB2 ASP A 509 7.875 -6.270 0.418 1.00 0.00 H new ATOM 0 HB3 ASP A 509 6.658 -7.056 1.404 1.00 0.00 H new ATOM 303 N THR A 510 4.828 -5.032 1.404 1.00 0.00 N ATOM 304 CA THR A 510 3.747 -4.679 2.308 1.00 0.00 C ATOM 305 C THR A 510 2.661 -3.924 1.547 1.00 0.00 C ATOM 306 O THR A 510 1.468 -4.140 1.756 1.00 0.00 O ATOM 307 CB THR A 510 4.292 -3.834 3.472 1.00 0.00 C ATOM 308 OG1 THR A 510 3.862 -4.358 4.714 1.00 0.00 O ATOM 309 CG2 THR A 510 3.883 -2.377 3.425 1.00 0.00 C ATOM 0 H THR A 510 5.692 -4.511 1.557 1.00 0.00 H new ATOM 0 HA THR A 510 3.308 -5.587 2.721 1.00 0.00 H new ATOM 0 HB THR A 510 5.376 -3.884 3.367 1.00 0.00 H new ATOM 0 HG1 THR A 510 4.220 -3.809 5.442 1.00 0.00 H new ATOM 0 HG21 THR A 510 4.308 -1.852 4.280 1.00 0.00 H new ATOM 0 HG22 THR A 510 4.250 -1.926 2.503 1.00 0.00 H new ATOM 0 HG23 THR A 510 2.796 -2.303 3.458 1.00 0.00 H new ATOM 317 N LEU A 511 3.099 -3.038 0.660 1.00 0.00 N ATOM 318 CA LEU A 511 2.191 -2.239 -0.150 1.00 0.00 C ATOM 319 C LEU A 511 1.311 -3.136 -1.016 1.00 0.00 C ATOM 320 O LEU A 511 0.129 -2.857 -1.218 1.00 0.00 O ATOM 321 CB LEU A 511 2.998 -1.262 -1.019 1.00 0.00 C ATOM 322 CG LEU A 511 2.335 -0.826 -2.329 1.00 0.00 C ATOM 323 CD1 LEU A 511 1.067 -0.036 -2.048 1.00 0.00 C ATOM 324 CD2 LEU A 511 3.303 -0.005 -3.166 1.00 0.00 C ATOM 0 H LEU A 511 4.087 -2.855 0.484 1.00 0.00 H new ATOM 0 HA LEU A 511 1.537 -1.667 0.509 1.00 0.00 H new ATOM 0 HB2 LEU A 511 3.211 -0.371 -0.428 1.00 0.00 H new ATOM 0 HB3 LEU A 511 3.957 -1.724 -1.256 1.00 0.00 H new ATOM 0 HG LEU A 511 2.064 -1.719 -2.893 1.00 0.00 H new ATOM 0 HD11 LEU A 511 0.610 0.265 -2.990 1.00 0.00 H new ATOM 0 HD12 LEU A 511 0.368 -0.657 -1.488 1.00 0.00 H new ATOM 0 HD13 LEU A 511 1.313 0.851 -1.464 1.00 0.00 H new ATOM 0 HD21 LEU A 511 2.816 0.297 -4.093 1.00 0.00 H new ATOM 0 HD22 LEU A 511 3.604 0.882 -2.609 1.00 0.00 H new ATOM 0 HD23 LEU A 511 4.184 -0.605 -3.397 1.00 0.00 H new ATOM 336 N GLN A 512 1.897 -4.215 -1.523 1.00 0.00 N ATOM 337 CA GLN A 512 1.170 -5.156 -2.366 1.00 0.00 C ATOM 338 C GLN A 512 0.067 -5.851 -1.575 1.00 0.00 C ATOM 339 O GLN A 512 -1.081 -5.912 -2.014 1.00 0.00 O ATOM 340 CB GLN A 512 2.128 -6.197 -2.948 1.00 0.00 C ATOM 341 CG GLN A 512 2.754 -5.777 -4.268 1.00 0.00 C ATOM 342 CD GLN A 512 1.720 -5.405 -5.312 1.00 0.00 C ATOM 343 OE1 GLN A 512 0.735 -6.115 -5.507 1.00 0.00 O ATOM 344 NE2 GLN A 512 1.941 -4.284 -5.990 1.00 0.00 N ATOM 0 H GLN A 512 2.874 -4.460 -1.364 1.00 0.00 H new ATOM 0 HA GLN A 512 0.712 -4.597 -3.182 1.00 0.00 H new ATOM 0 HB2 GLN A 512 2.920 -6.393 -2.226 1.00 0.00 H new ATOM 0 HB3 GLN A 512 1.589 -7.134 -3.093 1.00 0.00 H new ATOM 0 HG2 GLN A 512 3.415 -4.927 -4.098 1.00 0.00 H new ATOM 0 HG3 GLN A 512 3.372 -6.591 -4.648 1.00 0.00 H new ATOM 0 HE21 GLN A 512 2.772 -3.726 -5.795 1.00 0.00 H new ATOM 0 HE22 GLN A 512 1.280 -3.982 -6.705 1.00 0.00 H new ATOM 353 N ILE A 513 0.423 -6.373 -0.405 1.00 0.00 N ATOM 354 CA ILE A 513 -0.538 -7.061 0.447 1.00 0.00 C ATOM 355 C ILE A 513 -1.582 -6.088 0.984 1.00 0.00 C ATOM 356 O ILE A 513 -2.737 -6.456 1.200 1.00 0.00 O ATOM 357 CB ILE A 513 0.160 -7.759 1.632 1.00 0.00 C ATOM 358 CG1 ILE A 513 1.298 -8.650 1.130 1.00 0.00 C ATOM 359 CG2 ILE A 513 -0.842 -8.576 2.436 1.00 0.00 C ATOM 360 CD1 ILE A 513 2.354 -8.927 2.176 1.00 0.00 C ATOM 0 H ILE A 513 1.369 -6.332 -0.027 1.00 0.00 H new ATOM 0 HA ILE A 513 -1.029 -7.816 -0.168 1.00 0.00 H new ATOM 0 HB ILE A 513 0.581 -6.994 2.284 1.00 0.00 H new ATOM 0 HG12 ILE A 513 0.882 -9.597 0.785 1.00 0.00 H new ATOM 0 HG13 ILE A 513 1.767 -8.175 0.268 1.00 0.00 H new ATOM 0 HG21 ILE A 513 -0.332 -9.061 3.268 1.00 0.00 H new ATOM 0 HG22 ILE A 513 -1.621 -7.919 2.822 1.00 0.00 H new ATOM 0 HG23 ILE A 513 -1.292 -9.334 1.794 1.00 0.00 H new ATOM 0 HD11 ILE A 513 3.129 -9.564 1.751 1.00 0.00 H new ATOM 0 HD12 ILE A 513 2.797 -7.987 2.504 1.00 0.00 H new ATOM 0 HD13 ILE A 513 1.898 -9.430 3.029 1.00 0.00 H new ATOM 372 N HIS A 514 -1.169 -4.842 1.195 1.00 0.00 N ATOM 373 CA HIS A 514 -2.068 -3.814 1.704 1.00 0.00 C ATOM 374 C HIS A 514 -3.151 -3.487 0.680 1.00 0.00 C ATOM 375 O HIS A 514 -4.343 -3.563 0.978 1.00 0.00 O ATOM 376 CB HIS A 514 -1.281 -2.550 2.058 1.00 0.00 C ATOM 377 CG HIS A 514 -2.141 -1.423 2.542 1.00 0.00 C ATOM 378 ND1 HIS A 514 -2.705 -1.371 3.798 1.00 0.00 N ATOM 379 CD2 HIS A 514 -2.534 -0.289 1.909 1.00 0.00 C ATOM 380 CE1 HIS A 514 -3.408 -0.234 3.886 1.00 0.00 C ATOM 381 NE2 HIS A 514 -3.336 0.459 2.765 1.00 0.00 N ATOM 0 H HIS A 514 -0.217 -4.521 1.021 1.00 0.00 H new ATOM 0 HA HIS A 514 -2.549 -4.196 2.604 1.00 0.00 H new ATOM 0 HB2 HIS A 514 -0.548 -2.792 2.827 1.00 0.00 H new ATOM 0 HB3 HIS A 514 -0.725 -2.221 1.180 1.00 0.00 H new ATOM 0 HD2 HIS A 514 -2.267 -0.011 0.900 1.00 0.00 H new ATOM 0 HE1 HIS A 514 -3.962 0.075 4.760 1.00 0.00 H new ATOM 0 HE2 HIS A 514 -3.777 1.357 2.567 1.00 0.00 H new ATOM 389 N VAL A 515 -2.726 -3.124 -0.526 1.00 0.00 N ATOM 390 CA VAL A 515 -3.659 -2.785 -1.594 1.00 0.00 C ATOM 391 C VAL A 515 -4.616 -3.939 -1.876 1.00 0.00 C ATOM 392 O VAL A 515 -5.760 -3.727 -2.277 1.00 0.00 O ATOM 393 CB VAL A 515 -2.916 -2.418 -2.894 1.00 0.00 C ATOM 394 CG1 VAL A 515 -3.893 -1.913 -3.944 1.00 0.00 C ATOM 395 CG2 VAL A 515 -1.833 -1.384 -2.618 1.00 0.00 C ATOM 0 H VAL A 515 -1.742 -3.057 -0.788 1.00 0.00 H new ATOM 0 HA VAL A 515 -4.228 -1.920 -1.254 1.00 0.00 H new ATOM 0 HB VAL A 515 -2.436 -3.316 -3.282 1.00 0.00 H new ATOM 0 HG11 VAL A 515 -3.350 -1.659 -4.854 1.00 0.00 H new ATOM 0 HG12 VAL A 515 -4.625 -2.690 -4.163 1.00 0.00 H new ATOM 0 HG13 VAL A 515 -4.405 -1.027 -3.568 1.00 0.00 H new ATOM 0 HG21 VAL A 515 -1.320 -1.138 -3.548 1.00 0.00 H new ATOM 0 HG22 VAL A 515 -2.287 -0.483 -2.204 1.00 0.00 H new ATOM 0 HG23 VAL A 515 -1.116 -1.790 -1.904 1.00 0.00 H new ATOM 405 N MET A 516 -4.138 -5.162 -1.664 1.00 0.00 N ATOM 406 CA MET A 516 -4.950 -6.350 -1.895 1.00 0.00 C ATOM 407 C MET A 516 -6.025 -6.492 -0.822 1.00 0.00 C ATOM 408 O MET A 516 -7.104 -7.029 -1.078 1.00 0.00 O ATOM 409 CB MET A 516 -4.068 -7.600 -1.917 1.00 0.00 C ATOM 410 CG MET A 516 -4.565 -8.678 -2.866 1.00 0.00 C ATOM 411 SD MET A 516 -4.315 -10.343 -2.219 1.00 0.00 S ATOM 412 CE MET A 516 -5.954 -11.037 -2.431 1.00 0.00 C ATOM 0 H MET A 516 -3.193 -5.355 -1.333 1.00 0.00 H new ATOM 0 HA MET A 516 -5.440 -6.242 -2.863 1.00 0.00 H new ATOM 0 HB2 MET A 516 -3.055 -7.315 -2.202 1.00 0.00 H new ATOM 0 HB3 MET A 516 -4.011 -8.012 -0.910 1.00 0.00 H new ATOM 0 HG2 MET A 516 -5.626 -8.524 -3.061 1.00 0.00 H new ATOM 0 HG3 MET A 516 -4.048 -8.582 -3.821 1.00 0.00 H new ATOM 0 HE1 MET A 516 -5.962 -12.067 -2.075 1.00 0.00 H new ATOM 0 HE2 MET A 516 -6.674 -10.451 -1.860 1.00 0.00 H new ATOM 0 HE3 MET A 516 -6.224 -11.015 -3.487 1.00 0.00 H new ATOM 422 N ASP A 517 -5.723 -6.010 0.380 1.00 0.00 N ATOM 423 CA ASP A 517 -6.664 -6.086 1.492 1.00 0.00 C ATOM 424 C ASP A 517 -7.214 -4.705 1.850 1.00 0.00 C ATOM 425 O ASP A 517 -7.852 -4.536 2.889 1.00 0.00 O ATOM 426 CB ASP A 517 -5.990 -6.712 2.714 1.00 0.00 C ATOM 427 CG ASP A 517 -6.879 -7.724 3.410 1.00 0.00 C ATOM 428 OD1 ASP A 517 -7.126 -8.800 2.825 1.00 0.00 O ATOM 429 OD2 ASP A 517 -7.328 -7.441 4.540 1.00 0.00 O ATOM 0 H ASP A 517 -4.835 -5.563 0.608 1.00 0.00 H new ATOM 0 HA ASP A 517 -7.499 -6.714 1.181 1.00 0.00 H new ATOM 0 HB2 ASP A 517 -5.064 -7.197 2.406 1.00 0.00 H new ATOM 0 HB3 ASP A 517 -5.719 -5.926 3.418 1.00 0.00 H new ATOM 434 N CYS A 518 -6.967 -3.721 0.988 1.00 0.00 N ATOM 435 CA CYS A 518 -7.444 -2.364 1.225 1.00 0.00 C ATOM 436 C CYS A 518 -8.719 -2.090 0.435 1.00 0.00 C ATOM 437 O CYS A 518 -8.999 -2.756 -0.562 1.00 0.00 O ATOM 438 CB CYS A 518 -6.368 -1.346 0.845 1.00 0.00 C ATOM 439 SG CYS A 518 -6.727 0.341 1.387 1.00 0.00 S ATOM 0 H CYS A 518 -6.441 -3.839 0.122 1.00 0.00 H new ATOM 0 HA CYS A 518 -7.667 -2.266 2.288 1.00 0.00 H new ATOM 0 HB2 CYS A 518 -5.417 -1.660 1.275 1.00 0.00 H new ATOM 0 HB3 CYS A 518 -6.245 -1.350 -0.238 1.00 0.00 H new ATOM 0 HG CYS A 518 -5.817 1.148 0.927 1.00 0.00 H new