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 512 GLN : amide:sc=-0.00671 X(o=-0.81,f=-0.95) USER MOD Set 1.2: A 516 MET CE :methyl -170:sc= -0.805 (180deg=-0.939) USER MOD Set 2.1: A 498 CYS SG : rot 100:sc= -1.18 USER MOD Set 2.2: A 501 CYS SG : rot -93:sc= 0.235 USER MOD Set 2.3: A 514 HIS : no HD1:sc= -0.481 K(o=-0.97,f=-3.7) USER MOD Set 2.4: A 518 CYS SG : rot 167:sc= 0.459 USER MOD Single : A 496 HIS :FLIP no HD1:sc= -2.52! C(o=-4.3!,f=-2.5!) USER MOD Single : A 497 SER OG : rot 180:sc= 0 USER MOD Single : A 500 LYS NZ :NH3+ -155:sc= -0.0478 (180deg=-0.349) USER MOD Single : A 510 THR OG1 : rot 35:sc= -1.27 USER MOD ----------------------------------------------------------------- ATOM 104 N HIS A 496 6.759 3.771 -1.582 1.00 0.00 N ATOM 105 CA HIS A 496 5.475 3.522 -2.227 1.00 0.00 C ATOM 106 C HIS A 496 4.324 3.980 -1.338 1.00 0.00 C ATOM 107 O HIS A 496 4.396 3.884 -0.113 1.00 0.00 O ATOM 108 CB HIS A 496 5.328 2.036 -2.551 1.00 0.00 C ATOM 109 CG HIS A 496 6.531 1.452 -3.222 1.00 0.00 C ATOM 110 ND1 HIS A 496 7.629 0.853 -2.704 1.00 0.00 N flip ATOM 111 CD2 HIS A 496 6.705 1.450 -4.590 1.00 0.00 C flip ATOM 112 CE1 HIS A 496 8.438 0.503 -3.758 1.00 0.00 C flip ATOM 113 NE2 HIS A 496 7.857 0.874 -4.885 1.00 0.00 N flip ATOM 0 HA HIS A 496 5.441 4.094 -3.154 1.00 0.00 H new ATOM 0 HB2 HIS A 496 5.134 1.488 -1.629 1.00 0.00 H new ATOM 0 HB3 HIS A 496 4.459 1.896 -3.194 1.00 0.00 H new ATOM 0 HD2 HIS A 496 6.008 1.856 -5.308 1.00 0.00 H new ATOM 0 HE1 HIS A 496 9.393 0.006 -3.678 1.00 0.00 H new ATOM 0 HE2 HIS A 496 8.234 0.739 -5.823 1.00 0.00 H new ATOM 122 N SER A 497 3.262 4.480 -1.962 1.00 0.00 N ATOM 123 CA SER A 497 2.097 4.954 -1.225 1.00 0.00 C ATOM 124 C SER A 497 0.805 4.444 -1.857 1.00 0.00 C ATOM 125 O SER A 497 0.704 4.327 -3.078 1.00 0.00 O ATOM 126 CB SER A 497 2.085 6.484 -1.177 1.00 0.00 C ATOM 127 OG SER A 497 2.340 7.036 -2.457 1.00 0.00 O ATOM 0 H SER A 497 3.185 4.567 -2.975 1.00 0.00 H new ATOM 0 HA SER A 497 2.160 4.565 -0.209 1.00 0.00 H new ATOM 0 HB2 SER A 497 1.118 6.832 -0.813 1.00 0.00 H new ATOM 0 HB3 SER A 497 2.837 6.835 -0.470 1.00 0.00 H new ATOM 0 HG SER A 497 2.325 8.014 -2.400 1.00 0.00 H new ATOM 133 N CYS A 498 -0.179 4.143 -1.016 1.00 0.00 N ATOM 134 CA CYS A 498 -1.465 3.646 -1.489 1.00 0.00 C ATOM 135 C CYS A 498 -2.328 4.795 -2.016 1.00 0.00 C ATOM 136 O CYS A 498 -2.593 5.757 -1.298 1.00 0.00 O ATOM 137 CB CYS A 498 -2.192 2.920 -0.357 1.00 0.00 C ATOM 138 SG CYS A 498 -3.734 2.125 -0.858 1.00 0.00 S ATOM 0 H CYS A 498 -0.110 4.235 -0.003 1.00 0.00 H new ATOM 0 HA CYS A 498 -1.287 2.947 -2.306 1.00 0.00 H new ATOM 0 HB2 CYS A 498 -1.527 2.165 0.062 1.00 0.00 H new ATOM 0 HB3 CYS A 498 -2.406 3.633 0.439 1.00 0.00 H new ATOM 0 HG CYS A 498 -3.528 0.854 -1.040 1.00 0.00 H new ATOM 143 N PRO A 499 -2.771 4.714 -3.285 1.00 0.00 N ATOM 144 CA PRO A 499 -3.595 5.757 -3.902 1.00 0.00 C ATOM 145 C PRO A 499 -5.063 5.688 -3.486 1.00 0.00 C ATOM 146 O PRO A 499 -5.818 6.638 -3.691 1.00 0.00 O ATOM 147 CB PRO A 499 -3.454 5.465 -5.393 1.00 0.00 C ATOM 148 CG PRO A 499 -3.253 3.991 -5.467 1.00 0.00 C ATOM 149 CD PRO A 499 -2.495 3.606 -4.223 1.00 0.00 C ATOM 0 HA PRO A 499 -3.273 6.755 -3.603 1.00 0.00 H new ATOM 0 HB2 PRO A 499 -4.343 5.772 -5.943 1.00 0.00 H new ATOM 0 HB3 PRO A 499 -2.610 6.003 -5.825 1.00 0.00 H new ATOM 0 HG2 PRO A 499 -4.209 3.470 -5.517 1.00 0.00 H new ATOM 0 HG3 PRO A 499 -2.695 3.719 -6.363 1.00 0.00 H new ATOM 0 HD2 PRO A 499 -2.838 2.651 -3.825 1.00 0.00 H new ATOM 0 HD3 PRO A 499 -1.428 3.505 -4.420 1.00 0.00 H new ATOM 157 N LYS A 500 -5.467 4.561 -2.907 1.00 0.00 N ATOM 158 CA LYS A 500 -6.850 4.381 -2.477 1.00 0.00 C ATOM 159 C LYS A 500 -7.176 5.268 -1.280 1.00 0.00 C ATOM 160 O LYS A 500 -8.153 6.016 -1.299 1.00 0.00 O ATOM 161 CB LYS A 500 -7.113 2.915 -2.128 1.00 0.00 C ATOM 162 CG LYS A 500 -7.484 2.060 -3.328 1.00 0.00 C ATOM 163 CD LYS A 500 -8.858 2.421 -3.865 1.00 0.00 C ATOM 164 CE LYS A 500 -8.918 2.289 -5.378 1.00 0.00 C ATOM 165 NZ LYS A 500 -8.061 3.299 -6.058 1.00 0.00 N ATOM 0 H LYS A 500 -4.860 3.762 -2.725 1.00 0.00 H new ATOM 0 HA LYS A 500 -7.497 4.673 -3.304 1.00 0.00 H new ATOM 0 HB2 LYS A 500 -6.223 2.497 -1.656 1.00 0.00 H new ATOM 0 HB3 LYS A 500 -7.917 2.864 -1.394 1.00 0.00 H new ATOM 0 HG2 LYS A 500 -6.739 2.191 -4.113 1.00 0.00 H new ATOM 0 HG3 LYS A 500 -7.468 1.007 -3.045 1.00 0.00 H new ATOM 0 HD2 LYS A 500 -9.608 1.773 -3.412 1.00 0.00 H new ATOM 0 HD3 LYS A 500 -9.105 3.443 -3.578 1.00 0.00 H new ATOM 0 HE2 LYS A 500 -8.599 1.288 -5.668 1.00 0.00 H new ATOM 0 HE3 LYS A 500 -9.949 2.404 -5.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 500 -8.424 3.473 -7.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 500 -8.074 4.187 -5.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 500 -7.085 2.944 -6.116 1.00 0.00 H new ATOM 179 N CYS A 501 -6.359 5.178 -0.235 1.00 0.00 N ATOM 180 CA CYS A 501 -6.571 5.972 0.971 1.00 0.00 C ATOM 181 C CYS A 501 -5.411 6.934 1.210 1.00 0.00 C ATOM 182 O CYS A 501 -5.611 8.062 1.660 1.00 0.00 O ATOM 183 CB CYS A 501 -6.748 5.058 2.184 1.00 0.00 C ATOM 184 SG CYS A 501 -5.540 3.717 2.281 1.00 0.00 S ATOM 0 H CYS A 501 -5.545 4.564 -0.199 1.00 0.00 H new ATOM 0 HA CYS A 501 -7.478 6.559 0.829 1.00 0.00 H new ATOM 0 HB2 CYS A 501 -6.681 5.659 3.091 1.00 0.00 H new ATOM 0 HB3 CYS A 501 -7.750 4.629 2.159 1.00 0.00 H new ATOM 0 HG CYS A 501 -6.024 2.655 1.708 1.00 0.00 H new ATOM 189 N GLY A 502 -4.198 6.480 0.911 1.00 0.00 N ATOM 190 CA GLY A 502 -3.026 7.317 1.105 1.00 0.00 C ATOM 191 C GLY A 502 -2.058 6.741 2.124 1.00 0.00 C ATOM 192 O GLY A 502 -1.235 7.465 2.683 1.00 0.00 O ATOM 0 H GLY A 502 -4.005 5.550 0.539 1.00 0.00 H new ATOM 0 HA2 GLY A 502 -2.512 7.442 0.152 1.00 0.00 H new ATOM 0 HA3 GLY A 502 -3.342 8.308 1.430 1.00 0.00 H new ATOM 196 N GLU A 503 -2.157 5.437 2.366 1.00 0.00 N ATOM 197 CA GLU A 503 -1.284 4.768 3.323 1.00 0.00 C ATOM 198 C GLU A 503 0.149 4.708 2.801 1.00 0.00 C ATOM 199 O GLU A 503 0.382 4.377 1.640 1.00 0.00 O ATOM 200 CB GLU A 503 -1.798 3.356 3.613 1.00 0.00 C ATOM 201 CG GLU A 503 -2.098 3.109 5.083 1.00 0.00 C ATOM 202 CD GLU A 503 -1.179 2.072 5.701 1.00 0.00 C ATOM 203 OE1 GLU A 503 0.022 2.066 5.361 1.00 0.00 O ATOM 204 OE2 GLU A 503 -1.662 1.267 6.525 1.00 0.00 O ATOM 0 H GLU A 503 -2.833 4.823 1.912 1.00 0.00 H new ATOM 0 HA GLU A 503 -1.289 5.344 4.249 1.00 0.00 H new ATOM 0 HB2 GLU A 503 -2.703 3.181 3.031 1.00 0.00 H new ATOM 0 HB3 GLU A 503 -1.057 2.632 3.275 1.00 0.00 H new ATOM 0 HG2 GLU A 503 -2.003 4.046 5.632 1.00 0.00 H new ATOM 0 HG3 GLU A 503 -3.132 2.781 5.189 1.00 0.00 H new ATOM 211 N VAL A 504 1.104 5.032 3.667 1.00 0.00 N ATOM 212 CA VAL A 504 2.513 5.015 3.292 1.00 0.00 C ATOM 213 C VAL A 504 3.080 3.600 3.348 1.00 0.00 C ATOM 214 O VAL A 504 3.066 2.957 4.398 1.00 0.00 O ATOM 215 CB VAL A 504 3.351 5.928 4.208 1.00 0.00 C ATOM 216 CG1 VAL A 504 4.784 6.022 3.706 1.00 0.00 C ATOM 217 CG2 VAL A 504 2.722 7.311 4.307 1.00 0.00 C ATOM 0 H VAL A 504 0.928 5.309 4.633 1.00 0.00 H new ATOM 0 HA VAL A 504 2.571 5.387 2.269 1.00 0.00 H new ATOM 0 HB VAL A 504 3.368 5.489 5.206 1.00 0.00 H new ATOM 0 HG11 VAL A 504 5.359 6.671 4.366 1.00 0.00 H new ATOM 0 HG12 VAL A 504 5.231 5.028 3.694 1.00 0.00 H new ATOM 0 HG13 VAL A 504 4.790 6.434 2.697 1.00 0.00 H new ATOM 0 HG21 VAL A 504 3.328 7.941 4.958 1.00 0.00 H new ATOM 0 HG22 VAL A 504 2.670 7.759 3.315 1.00 0.00 H new ATOM 0 HG23 VAL A 504 1.717 7.225 4.719 1.00 0.00 H new ATOM 227 N LEU A 505 3.578 3.121 2.213 1.00 0.00 N ATOM 228 CA LEU A 505 4.152 1.783 2.132 1.00 0.00 C ATOM 229 C LEU A 505 5.666 1.853 1.941 1.00 0.00 C ATOM 230 O LEU A 505 6.165 2.699 1.199 1.00 0.00 O ATOM 231 CB LEU A 505 3.516 1.002 0.980 1.00 0.00 C ATOM 232 CG LEU A 505 2.070 0.563 1.214 1.00 0.00 C ATOM 233 CD1 LEU A 505 1.995 -0.446 2.348 1.00 0.00 C ATOM 234 CD2 LEU A 505 1.189 1.767 1.512 1.00 0.00 C ATOM 0 H LEU A 505 3.596 3.640 1.335 1.00 0.00 H new ATOM 0 HA LEU A 505 3.945 1.267 3.069 1.00 0.00 H new ATOM 0 HB2 LEU A 505 3.551 1.618 0.081 1.00 0.00 H new ATOM 0 HB3 LEU A 505 4.121 0.117 0.784 1.00 0.00 H new ATOM 0 HG LEU A 505 1.705 0.085 0.305 1.00 0.00 H new ATOM 0 HD11 LEU A 505 0.958 -0.747 2.500 1.00 0.00 H new ATOM 0 HD12 LEU A 505 2.593 -1.321 2.096 1.00 0.00 H new ATOM 0 HD13 LEU A 505 2.379 0.005 3.263 1.00 0.00 H new ATOM 0 HD21 LEU A 505 0.164 1.436 1.676 1.00 0.00 H new ATOM 0 HD22 LEU A 505 1.554 2.273 2.406 1.00 0.00 H new ATOM 0 HD23 LEU A 505 1.217 2.456 0.668 1.00 0.00 H new ATOM 246 N PRO A 506 6.423 0.966 2.613 1.00 0.00 N ATOM 247 CA PRO A 506 7.880 0.943 2.514 1.00 0.00 C ATOM 248 C PRO A 506 8.378 0.213 1.269 1.00 0.00 C ATOM 249 O PRO A 506 9.317 0.663 0.611 1.00 0.00 O ATOM 250 CB PRO A 506 8.296 0.194 3.777 1.00 0.00 C ATOM 251 CG PRO A 506 7.168 -0.742 4.051 1.00 0.00 C ATOM 252 CD PRO A 506 5.918 -0.077 3.529 1.00 0.00 C ATOM 0 HA PRO A 506 8.299 1.946 2.430 1.00 0.00 H new ATOM 0 HB2 PRO A 506 9.231 -0.346 3.627 1.00 0.00 H new ATOM 0 HB3 PRO A 506 8.453 0.879 4.610 1.00 0.00 H new ATOM 0 HG2 PRO A 506 7.332 -1.700 3.558 1.00 0.00 H new ATOM 0 HG3 PRO A 506 7.082 -0.943 5.119 1.00 0.00 H new ATOM 0 HD2 PRO A 506 5.275 -0.788 3.009 1.00 0.00 H new ATOM 0 HD3 PRO A 506 5.328 0.354 4.338 1.00 0.00 H new ATOM 260 N ASP A 507 7.749 -0.916 0.949 1.00 0.00 N ATOM 261 CA ASP A 507 8.147 -1.699 -0.220 1.00 0.00 C ATOM 262 C ASP A 507 6.935 -2.288 -0.936 1.00 0.00 C ATOM 263 O ASP A 507 5.811 -2.222 -0.439 1.00 0.00 O ATOM 264 CB ASP A 507 9.101 -2.820 0.196 1.00 0.00 C ATOM 265 CG ASP A 507 8.590 -3.602 1.389 1.00 0.00 C ATOM 266 OD1 ASP A 507 7.756 -4.511 1.192 1.00 0.00 O ATOM 267 OD2 ASP A 507 9.024 -3.305 2.522 1.00 0.00 O ATOM 0 H ASP A 507 6.969 -1.307 1.477 1.00 0.00 H new ATOM 0 HA ASP A 507 8.656 -1.028 -0.912 1.00 0.00 H new ATOM 0 HB2 ASP A 507 9.247 -3.499 -0.644 1.00 0.00 H new ATOM 0 HB3 ASP A 507 10.075 -2.394 0.435 1.00 0.00 H new ATOM 272 N ILE A 508 7.178 -2.867 -2.111 1.00 0.00 N ATOM 273 CA ILE A 508 6.113 -3.475 -2.903 1.00 0.00 C ATOM 274 C ILE A 508 5.497 -4.660 -2.171 1.00 0.00 C ATOM 275 O ILE A 508 4.289 -4.880 -2.235 1.00 0.00 O ATOM 276 CB ILE A 508 6.629 -3.943 -4.278 1.00 0.00 C ATOM 277 CG1 ILE A 508 7.320 -2.789 -5.008 1.00 0.00 C ATOM 278 CG2 ILE A 508 5.487 -4.500 -5.117 1.00 0.00 C ATOM 279 CD1 ILE A 508 6.377 -1.672 -5.402 1.00 0.00 C ATOM 0 H ILE A 508 8.104 -2.927 -2.535 1.00 0.00 H new ATOM 0 HA ILE A 508 5.353 -2.709 -3.054 1.00 0.00 H new ATOM 0 HB ILE A 508 7.357 -4.739 -4.122 1.00 0.00 H new ATOM 0 HG12 ILE A 508 8.104 -2.383 -4.369 1.00 0.00 H new ATOM 0 HG13 ILE A 508 7.807 -3.176 -5.903 1.00 0.00 H new ATOM 0 HG21 ILE A 508 5.871 -4.825 -6.084 1.00 0.00 H new ATOM 0 HG22 ILE A 508 5.037 -5.348 -4.601 1.00 0.00 H new ATOM 0 HG23 ILE A 508 4.735 -3.726 -5.267 1.00 0.00 H new ATOM 0 HD11 ILE A 508 6.935 -0.889 -5.915 1.00 0.00 H new ATOM 0 HD12 ILE A 508 5.607 -2.063 -6.067 1.00 0.00 H new ATOM 0 HD13 ILE A 508 5.909 -1.259 -4.508 1.00 0.00 H new ATOM 291 N ASP A 509 6.331 -5.415 -1.465 1.00 0.00 N ATOM 292 CA ASP A 509 5.856 -6.569 -0.711 1.00 0.00 C ATOM 293 C ASP A 509 4.853 -6.118 0.341 1.00 0.00 C ATOM 294 O ASP A 509 3.771 -6.688 0.477 1.00 0.00 O ATOM 295 CB ASP A 509 7.027 -7.294 -0.045 1.00 0.00 C ATOM 296 CG ASP A 509 8.161 -7.572 -1.011 1.00 0.00 C ATOM 297 OD1 ASP A 509 8.714 -6.603 -1.572 1.00 0.00 O ATOM 298 OD2 ASP A 509 8.496 -8.760 -1.208 1.00 0.00 O ATOM 0 H ASP A 509 7.335 -5.250 -1.399 1.00 0.00 H new ATOM 0 HA ASP A 509 5.369 -7.261 -1.398 1.00 0.00 H new ATOM 0 HB2 ASP A 509 7.399 -6.692 0.784 1.00 0.00 H new ATOM 0 HB3 ASP A 509 6.675 -8.235 0.378 1.00 0.00 H new ATOM 303 N THR A 510 5.224 -5.073 1.070 1.00 0.00 N ATOM 304 CA THR A 510 4.369 -4.508 2.102 1.00 0.00 C ATOM 305 C THR A 510 3.175 -3.803 1.468 1.00 0.00 C ATOM 306 O THR A 510 2.068 -3.815 2.005 1.00 0.00 O ATOM 307 CB THR A 510 5.169 -3.518 2.949 1.00 0.00 C ATOM 308 OG1 THR A 510 6.074 -2.791 2.138 1.00 0.00 O ATOM 309 CG2 THR A 510 5.968 -4.181 4.048 1.00 0.00 C ATOM 0 H THR A 510 6.120 -4.597 0.963 1.00 0.00 H new ATOM 0 HA THR A 510 4.003 -5.313 2.739 1.00 0.00 H new ATOM 0 HB THR A 510 4.430 -2.861 3.408 1.00 0.00 H new ATOM 0 HG1 THR A 510 5.673 -2.638 1.257 1.00 0.00 H new ATOM 0 HG21 THR A 510 6.512 -3.422 4.611 1.00 0.00 H new ATOM 0 HG22 THR A 510 5.293 -4.715 4.717 1.00 0.00 H new ATOM 0 HG23 THR A 510 6.676 -4.884 3.610 1.00 0.00 H new ATOM 317 N LEU A 511 3.422 -3.184 0.318 1.00 0.00 N ATOM 318 CA LEU A 511 2.390 -2.463 -0.413 1.00 0.00 C ATOM 319 C LEU A 511 1.378 -3.429 -1.026 1.00 0.00 C ATOM 320 O LEU A 511 0.179 -3.150 -1.059 1.00 0.00 O ATOM 321 CB LEU A 511 3.044 -1.596 -1.498 1.00 0.00 C ATOM 322 CG LEU A 511 2.172 -1.271 -2.712 1.00 0.00 C ATOM 323 CD1 LEU A 511 0.926 -0.509 -2.288 1.00 0.00 C ATOM 324 CD2 LEU A 511 2.965 -0.472 -3.736 1.00 0.00 C ATOM 0 H LEU A 511 4.338 -3.169 -0.130 1.00 0.00 H new ATOM 0 HA LEU A 511 1.849 -1.819 0.280 1.00 0.00 H new ATOM 0 HB2 LEU A 511 3.363 -0.658 -1.043 1.00 0.00 H new ATOM 0 HB3 LEU A 511 3.944 -2.103 -1.847 1.00 0.00 H new ATOM 0 HG LEU A 511 1.859 -2.208 -3.172 1.00 0.00 H new ATOM 0 HD11 LEU A 511 0.319 -0.287 -3.166 1.00 0.00 H new ATOM 0 HD12 LEU A 511 0.348 -1.116 -1.591 1.00 0.00 H new ATOM 0 HD13 LEU A 511 1.217 0.423 -1.803 1.00 0.00 H new ATOM 0 HD21 LEU A 511 2.331 -0.249 -4.594 1.00 0.00 H new ATOM 0 HD22 LEU A 511 3.307 0.460 -3.285 1.00 0.00 H new ATOM 0 HD23 LEU A 511 3.826 -1.054 -4.064 1.00 0.00 H new ATOM 336 N GLN A 512 1.868 -4.563 -1.507 1.00 0.00 N ATOM 337 CA GLN A 512 1.009 -5.571 -2.119 1.00 0.00 C ATOM 338 C GLN A 512 0.001 -6.112 -1.111 1.00 0.00 C ATOM 339 O GLN A 512 -1.161 -6.347 -1.445 1.00 0.00 O ATOM 340 CB GLN A 512 1.854 -6.717 -2.681 1.00 0.00 C ATOM 341 CG GLN A 512 2.182 -6.565 -4.157 1.00 0.00 C ATOM 342 CD GLN A 512 1.001 -6.885 -5.053 1.00 0.00 C ATOM 343 OE1 GLN A 512 0.608 -8.044 -5.191 1.00 0.00 O ATOM 344 NE2 GLN A 512 0.429 -5.856 -5.668 1.00 0.00 N ATOM 0 H GLN A 512 2.857 -4.810 -1.486 1.00 0.00 H new ATOM 0 HA GLN A 512 0.461 -5.099 -2.935 1.00 0.00 H new ATOM 0 HB2 GLN A 512 2.784 -6.783 -2.116 1.00 0.00 H new ATOM 0 HB3 GLN A 512 1.323 -7.657 -2.531 1.00 0.00 H new ATOM 0 HG2 GLN A 512 2.513 -5.544 -4.349 1.00 0.00 H new ATOM 0 HG3 GLN A 512 3.014 -7.222 -4.410 1.00 0.00 H new ATOM 0 HE21 GLN A 512 0.788 -4.912 -5.524 1.00 0.00 H new ATOM 0 HE22 GLN A 512 -0.369 -6.010 -6.284 1.00 0.00 H new ATOM 353 N ILE A 513 0.452 -6.308 0.123 1.00 0.00 N ATOM 354 CA ILE A 513 -0.410 -6.823 1.180 1.00 0.00 C ATOM 355 C ILE A 513 -1.498 -5.815 1.542 1.00 0.00 C ATOM 356 O ILE A 513 -2.648 -6.186 1.773 1.00 0.00 O ATOM 357 CB ILE A 513 0.397 -7.171 2.446 1.00 0.00 C ATOM 358 CG1 ILE A 513 1.565 -8.095 2.095 1.00 0.00 C ATOM 359 CG2 ILE A 513 -0.500 -7.819 3.491 1.00 0.00 C ATOM 360 CD1 ILE A 513 2.710 -8.024 3.082 1.00 0.00 C ATOM 0 H ILE A 513 1.410 -6.118 0.416 1.00 0.00 H new ATOM 0 HA ILE A 513 -0.874 -7.731 0.795 1.00 0.00 H new ATOM 0 HB ILE A 513 0.798 -6.248 2.864 1.00 0.00 H new ATOM 0 HG12 ILE A 513 1.203 -9.122 2.044 1.00 0.00 H new ATOM 0 HG13 ILE A 513 1.935 -7.838 1.102 1.00 0.00 H new ATOM 0 HG21 ILE A 513 0.088 -8.057 4.377 1.00 0.00 H new ATOM 0 HG22 ILE A 513 -1.301 -7.130 3.761 1.00 0.00 H new ATOM 0 HG23 ILE A 513 -0.930 -8.734 3.084 1.00 0.00 H new ATOM 0 HD11 ILE A 513 3.502 -8.705 2.770 1.00 0.00 H new ATOM 0 HD12 ILE A 513 3.099 -7.006 3.116 1.00 0.00 H new ATOM 0 HD13 ILE A 513 2.355 -8.310 4.072 1.00 0.00 H new ATOM 372 N HIS A 514 -1.126 -4.541 1.587 1.00 0.00 N ATOM 373 CA HIS A 514 -2.072 -3.481 1.920 1.00 0.00 C ATOM 374 C HIS A 514 -3.165 -3.375 0.862 1.00 0.00 C ATOM 375 O HIS A 514 -4.354 -3.450 1.172 1.00 0.00 O ATOM 376 CB HIS A 514 -1.343 -2.141 2.056 1.00 0.00 C ATOM 377 CG HIS A 514 -2.258 -0.980 2.294 1.00 0.00 C ATOM 378 ND1 HIS A 514 -2.884 -0.729 3.495 1.00 0.00 N ATOM 379 CD2 HIS A 514 -2.653 0.011 1.453 1.00 0.00 C ATOM 380 CE1 HIS A 514 -3.625 0.377 3.349 1.00 0.00 C ATOM 381 NE2 HIS A 514 -3.519 0.865 2.128 1.00 0.00 N ATOM 0 H HIS A 514 -0.178 -4.217 1.398 1.00 0.00 H new ATOM 0 HA HIS A 514 -2.538 -3.730 2.873 1.00 0.00 H new ATOM 0 HB2 HIS A 514 -0.632 -2.206 2.879 1.00 0.00 H new ATOM 0 HB3 HIS A 514 -0.766 -1.958 1.150 1.00 0.00 H new ATOM 0 HD2 HIS A 514 -2.344 0.119 0.424 1.00 0.00 H new ATOM 0 HE1 HIS A 514 -4.231 0.813 4.130 1.00 0.00 H new ATOM 0 HE2 HIS A 514 -3.977 1.697 1.756 1.00 0.00 H new ATOM 389 N VAL A 515 -2.755 -3.198 -0.390 1.00 0.00 N ATOM 390 CA VAL A 515 -3.699 -3.079 -1.494 1.00 0.00 C ATOM 391 C VAL A 515 -4.597 -4.309 -1.589 1.00 0.00 C ATOM 392 O VAL A 515 -5.740 -4.221 -2.036 1.00 0.00 O ATOM 393 CB VAL A 515 -2.970 -2.886 -2.839 1.00 0.00 C ATOM 394 CG1 VAL A 515 -3.966 -2.588 -3.950 1.00 0.00 C ATOM 395 CG2 VAL A 515 -1.931 -1.777 -2.731 1.00 0.00 C ATOM 0 H VAL A 515 -1.775 -3.134 -0.665 1.00 0.00 H new ATOM 0 HA VAL A 515 -4.312 -2.201 -1.290 1.00 0.00 H new ATOM 0 HB VAL A 515 -2.453 -3.813 -3.086 1.00 0.00 H new ATOM 0 HG11 VAL A 515 -3.432 -2.455 -4.891 1.00 0.00 H new ATOM 0 HG12 VAL A 515 -4.666 -3.419 -4.044 1.00 0.00 H new ATOM 0 HG13 VAL A 515 -4.515 -1.677 -3.712 1.00 0.00 H new ATOM 0 HG21 VAL A 515 -1.427 -1.656 -3.690 1.00 0.00 H new ATOM 0 HG22 VAL A 515 -2.423 -0.843 -2.459 1.00 0.00 H new ATOM 0 HG23 VAL A 515 -1.199 -2.038 -1.967 1.00 0.00 H new ATOM 405 N MET A 516 -4.071 -5.454 -1.169 1.00 0.00 N ATOM 406 CA MET A 516 -4.825 -6.702 -1.209 1.00 0.00 C ATOM 407 C MET A 516 -5.975 -6.680 -0.206 1.00 0.00 C ATOM 408 O MET A 516 -7.039 -7.246 -0.456 1.00 0.00 O ATOM 409 CB MET A 516 -3.901 -7.889 -0.924 1.00 0.00 C ATOM 410 CG MET A 516 -3.762 -8.847 -2.096 1.00 0.00 C ATOM 411 SD MET A 516 -2.260 -8.562 -3.052 1.00 0.00 S ATOM 412 CE MET A 516 -2.685 -7.047 -3.905 1.00 0.00 C ATOM 0 H MET A 516 -3.126 -5.544 -0.797 1.00 0.00 H new ATOM 0 HA MET A 516 -5.246 -6.811 -2.208 1.00 0.00 H new ATOM 0 HB2 MET A 516 -2.914 -7.514 -0.653 1.00 0.00 H new ATOM 0 HB3 MET A 516 -4.282 -8.436 -0.061 1.00 0.00 H new ATOM 0 HG2 MET A 516 -3.763 -9.872 -1.725 1.00 0.00 H new ATOM 0 HG3 MET A 516 -4.629 -8.744 -2.749 1.00 0.00 H new ATOM 0 HE1 MET A 516 -1.935 -6.836 -4.667 1.00 0.00 H new ATOM 0 HE2 MET A 516 -3.661 -7.157 -4.377 1.00 0.00 H new ATOM 0 HE3 MET A 516 -2.718 -6.224 -3.191 1.00 0.00 H new ATOM 422 N ASP A 517 -5.754 -6.026 0.930 1.00 0.00 N ATOM 423 CA ASP A 517 -6.772 -5.935 1.970 1.00 0.00 C ATOM 424 C ASP A 517 -7.219 -4.490 2.181 1.00 0.00 C ATOM 425 O ASP A 517 -7.738 -4.142 3.241 1.00 0.00 O ATOM 426 CB ASP A 517 -6.241 -6.514 3.283 1.00 0.00 C ATOM 427 CG ASP A 517 -7.247 -7.424 3.962 1.00 0.00 C ATOM 428 OD1 ASP A 517 -8.022 -8.090 3.244 1.00 0.00 O ATOM 429 OD2 ASP A 517 -7.259 -7.469 5.209 1.00 0.00 O ATOM 0 H ASP A 517 -4.879 -5.551 1.153 1.00 0.00 H new ATOM 0 HA ASP A 517 -7.636 -6.515 1.645 1.00 0.00 H new ATOM 0 HB2 ASP A 517 -5.325 -7.071 3.087 1.00 0.00 H new ATOM 0 HB3 ASP A 517 -5.980 -5.698 3.957 1.00 0.00 H new ATOM 434 N CYS A 518 -7.016 -3.652 1.168 1.00 0.00 N ATOM 435 CA CYS A 518 -7.402 -2.248 1.252 1.00 0.00 C ATOM 436 C CYS A 518 -8.812 -2.037 0.709 1.00 0.00 C ATOM 437 O CYS A 518 -9.303 -2.828 -0.097 1.00 0.00 O ATOM 438 CB CYS A 518 -6.410 -1.377 0.478 1.00 0.00 C ATOM 439 SG CYS A 518 -6.781 0.391 0.533 1.00 0.00 S ATOM 0 H CYS A 518 -6.588 -3.920 0.282 1.00 0.00 H new ATOM 0 HA CYS A 518 -7.389 -1.957 2.302 1.00 0.00 H new ATOM 0 HB2 CYS A 518 -5.410 -1.540 0.879 1.00 0.00 H new ATOM 0 HB3 CYS A 518 -6.393 -1.702 -0.562 1.00 0.00 H new ATOM 0 HG CYS A 518 -5.761 1.063 0.088 1.00 0.00 H new