USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=6 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 50:sc= -1.66 USER MOD Set 1.2: A 501 CYS SG : rot 164:sc= 1.54 USER MOD Set 1.3: A 514 HIS : no HD1:sc= -0.364 K(o=-0.34,f=-2.5) USER MOD Set 1.4: A 518 CYS SG : rot 174:sc= 0.147 USER MOD Single : A 496 HIS :FLIP no HE2:sc= -2.06 F(o=-3.2,f=-2.1) USER MOD Single : A 497 SER OG : rot 180:sc= 0 USER MOD Single : A 500 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 510 THR OG1 : rot 22:sc= -1.31 USER MOD Single : A 512 GLN : amide:sc= -0.335 X(o=-0.34,f=-0.34) USER MOD Single : A 516 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N HIS A 496 6.562 3.481 -1.493 1.00 0.00 N ATOM 105 CA HIS A 496 5.294 3.286 -2.186 1.00 0.00 C ATOM 106 C HIS A 496 4.144 3.897 -1.391 1.00 0.00 C ATOM 107 O HIS A 496 4.172 3.925 -0.161 1.00 0.00 O ATOM 108 CB HIS A 496 5.036 1.797 -2.418 1.00 0.00 C ATOM 109 CG HIS A 496 6.253 1.035 -2.842 1.00 0.00 C ATOM 110 ND1 HIS A 496 7.433 0.831 -2.210 1.00 0.00 N flip ATOM 111 CD2 HIS A 496 6.350 0.380 -4.051 1.00 0.00 C flip ATOM 112 CE1 HIS A 496 8.211 0.062 -3.040 1.00 0.00 C flip ATOM 113 NE2 HIS A 496 7.536 -0.197 -4.145 1.00 0.00 N flip ATOM 0 HA HIS A 496 5.354 3.789 -3.151 1.00 0.00 H new ATOM 0 HB2 HIS A 496 4.644 1.358 -1.501 1.00 0.00 H new ATOM 0 HB3 HIS A 496 4.264 1.685 -3.180 1.00 0.00 H new ATOM 0 HD1 HIS A 496 7.695 1.183 -1.289 1.00 0.00 H new ATOM 0 HD2 HIS A 496 5.577 0.344 -4.805 1.00 0.00 H new ATOM 0 HE1 HIS A 496 9.214 -0.276 -2.824 1.00 0.00 H new ATOM 122 N SER A 497 3.135 4.387 -2.103 1.00 0.00 N ATOM 123 CA SER A 497 1.976 4.999 -1.465 1.00 0.00 C ATOM 124 C SER A 497 0.679 4.412 -2.012 1.00 0.00 C ATOM 125 O SER A 497 0.535 4.218 -3.218 1.00 0.00 O ATOM 126 CB SER A 497 1.993 6.514 -1.676 1.00 0.00 C ATOM 127 OG SER A 497 1.621 6.849 -3.002 1.00 0.00 O ATOM 0 H SER A 497 3.097 4.372 -3.122 1.00 0.00 H new ATOM 0 HA SER A 497 2.027 4.787 -0.397 1.00 0.00 H new ATOM 0 HB2 SER A 497 1.310 6.990 -0.972 1.00 0.00 H new ATOM 0 HB3 SER A 497 2.989 6.902 -1.465 1.00 0.00 H new ATOM 0 HG SER A 497 1.638 7.823 -3.110 1.00 0.00 H new ATOM 133 N CYS A 498 -0.259 4.128 -1.115 1.00 0.00 N ATOM 134 CA CYS A 498 -1.545 3.561 -1.500 1.00 0.00 C ATOM 135 C CYS A 498 -2.475 4.642 -2.057 1.00 0.00 C ATOM 136 O CYS A 498 -2.920 5.522 -1.321 1.00 0.00 O ATOM 137 CB CYS A 498 -2.197 2.884 -0.294 1.00 0.00 C ATOM 138 SG CYS A 498 -3.685 1.941 -0.688 1.00 0.00 S ATOM 0 H CYS A 498 -0.151 4.282 -0.112 1.00 0.00 H new ATOM 0 HA CYS A 498 -1.373 2.821 -2.282 1.00 0.00 H new ATOM 0 HB2 CYS A 498 -1.471 2.217 0.171 1.00 0.00 H new ATOM 0 HB3 CYS A 498 -2.448 3.646 0.444 1.00 0.00 H new ATOM 0 HG CYS A 498 -3.444 1.148 -1.689 1.00 0.00 H new ATOM 143 N PRO A 499 -2.773 4.598 -3.369 1.00 0.00 N ATOM 144 CA PRO A 499 -3.646 5.586 -4.018 1.00 0.00 C ATOM 145 C PRO A 499 -5.096 5.498 -3.546 1.00 0.00 C ATOM 146 O PRO A 499 -5.879 6.424 -3.755 1.00 0.00 O ATOM 147 CB PRO A 499 -3.555 5.237 -5.512 1.00 0.00 C ATOM 148 CG PRO A 499 -2.384 4.322 -5.640 1.00 0.00 C ATOM 149 CD PRO A 499 -2.284 3.598 -4.330 1.00 0.00 C ATOM 0 HA PRO A 499 -3.331 6.603 -3.783 1.00 0.00 H new ATOM 0 HB2 PRO A 499 -4.469 4.754 -5.858 1.00 0.00 H new ATOM 0 HB3 PRO A 499 -3.419 6.134 -6.116 1.00 0.00 H new ATOM 0 HG2 PRO A 499 -2.523 3.622 -6.464 1.00 0.00 H new ATOM 0 HG3 PRO A 499 -1.472 4.881 -5.848 1.00 0.00 H new ATOM 0 HD2 PRO A 499 -2.894 2.694 -4.319 1.00 0.00 H new ATOM 0 HD3 PRO A 499 -1.260 3.294 -4.112 1.00 0.00 H new ATOM 157 N LYS A 500 -5.454 4.381 -2.919 1.00 0.00 N ATOM 158 CA LYS A 500 -6.816 4.187 -2.433 1.00 0.00 C ATOM 159 C LYS A 500 -7.116 5.106 -1.252 1.00 0.00 C ATOM 160 O LYS A 500 -8.099 5.846 -1.264 1.00 0.00 O ATOM 161 CB LYS A 500 -7.036 2.727 -2.030 1.00 0.00 C ATOM 162 CG LYS A 500 -7.594 1.865 -3.150 1.00 0.00 C ATOM 163 CD LYS A 500 -9.002 2.293 -3.534 1.00 0.00 C ATOM 164 CE LYS A 500 -9.188 2.312 -5.043 1.00 0.00 C ATOM 165 NZ LYS A 500 -10.316 3.194 -5.452 1.00 0.00 N ATOM 0 H LYS A 500 -4.823 3.600 -2.736 1.00 0.00 H new ATOM 0 HA LYS A 500 -7.499 4.439 -3.244 1.00 0.00 H new ATOM 0 HB2 LYS A 500 -6.089 2.304 -1.695 1.00 0.00 H new ATOM 0 HB3 LYS A 500 -7.719 2.692 -1.181 1.00 0.00 H new ATOM 0 HG2 LYS A 500 -6.942 1.932 -4.021 1.00 0.00 H new ATOM 0 HG3 LYS A 500 -7.603 0.821 -2.837 1.00 0.00 H new ATOM 0 HD2 LYS A 500 -9.725 1.612 -3.086 1.00 0.00 H new ATOM 0 HD3 LYS A 500 -9.205 3.284 -3.129 1.00 0.00 H new ATOM 0 HE2 LYS A 500 -8.269 2.655 -5.518 1.00 0.00 H new ATOM 0 HE3 LYS A 500 -9.372 1.298 -5.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 500 -10.410 3.180 -6.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 500 -11.198 2.853 -5.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 500 -10.129 4.167 -5.135 1.00 0.00 H new ATOM 179 N CYS A 501 -6.264 5.055 -0.233 1.00 0.00 N ATOM 180 CA CYS A 501 -6.444 5.886 0.953 1.00 0.00 C ATOM 181 C CYS A 501 -5.318 6.910 1.077 1.00 0.00 C ATOM 182 O CYS A 501 -5.554 8.064 1.434 1.00 0.00 O ATOM 183 CB CYS A 501 -6.498 5.016 2.210 1.00 0.00 C ATOM 184 SG CYS A 501 -5.178 3.786 2.314 1.00 0.00 S ATOM 0 H CYS A 501 -5.444 4.449 -0.204 1.00 0.00 H new ATOM 0 HA CYS A 501 -7.388 6.421 0.850 1.00 0.00 H new ATOM 0 HB2 CYS A 501 -6.449 5.661 3.087 1.00 0.00 H new ATOM 0 HB3 CYS A 501 -7.460 4.505 2.244 1.00 0.00 H new ATOM 0 HG CYS A 501 -5.096 3.339 3.532 1.00 0.00 H new ATOM 189 N GLY A 502 -4.097 6.478 0.781 1.00 0.00 N ATOM 190 CA GLY A 502 -2.955 7.370 0.865 1.00 0.00 C ATOM 191 C GLY A 502 -1.988 6.974 1.965 1.00 0.00 C ATOM 192 O GLY A 502 -1.269 7.816 2.500 1.00 0.00 O ATOM 0 H GLY A 502 -3.878 5.527 0.485 1.00 0.00 H new ATOM 0 HA2 GLY A 502 -2.431 7.375 -0.091 1.00 0.00 H new ATOM 0 HA3 GLY A 502 -3.305 8.387 1.042 1.00 0.00 H new ATOM 196 N GLU A 503 -1.973 5.689 2.303 1.00 0.00 N ATOM 197 CA GLU A 503 -1.088 5.183 3.344 1.00 0.00 C ATOM 198 C GLU A 503 0.316 4.942 2.797 1.00 0.00 C ATOM 199 O GLU A 503 0.483 4.371 1.720 1.00 0.00 O ATOM 200 CB GLU A 503 -1.650 3.887 3.935 1.00 0.00 C ATOM 201 CG GLU A 503 -2.278 4.066 5.307 1.00 0.00 C ATOM 202 CD GLU A 503 -3.284 2.981 5.634 1.00 0.00 C ATOM 203 OE1 GLU A 503 -4.383 2.991 5.043 1.00 0.00 O ATOM 204 OE2 GLU A 503 -2.971 2.119 6.483 1.00 0.00 O ATOM 0 H GLU A 503 -2.564 4.979 1.871 1.00 0.00 H new ATOM 0 HA GLU A 503 -1.026 5.935 4.130 1.00 0.00 H new ATOM 0 HB2 GLU A 503 -2.397 3.481 3.253 1.00 0.00 H new ATOM 0 HB3 GLU A 503 -0.848 3.152 4.005 1.00 0.00 H new ATOM 0 HG2 GLU A 503 -1.494 4.069 6.064 1.00 0.00 H new ATOM 0 HG3 GLU A 503 -2.769 5.038 5.353 1.00 0.00 H new ATOM 211 N VAL A 504 1.321 5.387 3.545 1.00 0.00 N ATOM 212 CA VAL A 504 2.710 5.221 3.135 1.00 0.00 C ATOM 213 C VAL A 504 3.182 3.787 3.352 1.00 0.00 C ATOM 214 O VAL A 504 3.063 3.244 4.451 1.00 0.00 O ATOM 215 CB VAL A 504 3.641 6.178 3.903 1.00 0.00 C ATOM 216 CG1 VAL A 504 5.047 6.135 3.327 1.00 0.00 C ATOM 217 CG2 VAL A 504 3.088 7.595 3.878 1.00 0.00 C ATOM 0 H VAL A 504 1.199 5.865 4.438 1.00 0.00 H new ATOM 0 HA VAL A 504 2.755 5.457 2.072 1.00 0.00 H new ATOM 0 HB VAL A 504 3.691 5.851 4.941 1.00 0.00 H new ATOM 0 HG11 VAL A 504 5.689 6.818 3.883 1.00 0.00 H new ATOM 0 HG12 VAL A 504 5.441 5.122 3.405 1.00 0.00 H new ATOM 0 HG13 VAL A 504 5.020 6.434 2.279 1.00 0.00 H new ATOM 0 HG21 VAL A 504 3.759 8.257 4.425 1.00 0.00 H new ATOM 0 HG22 VAL A 504 3.005 7.935 2.846 1.00 0.00 H new ATOM 0 HG23 VAL A 504 2.103 7.610 4.345 1.00 0.00 H new ATOM 227 N LEU A 505 3.718 3.179 2.298 1.00 0.00 N ATOM 228 CA LEU A 505 4.209 1.806 2.373 1.00 0.00 C ATOM 229 C LEU A 505 5.732 1.767 2.258 1.00 0.00 C ATOM 230 O LEU A 505 6.324 2.547 1.513 1.00 0.00 O ATOM 231 CB LEU A 505 3.578 0.958 1.266 1.00 0.00 C ATOM 232 CG LEU A 505 2.187 0.405 1.582 1.00 0.00 C ATOM 233 CD1 LEU A 505 2.279 -0.722 2.599 1.00 0.00 C ATOM 234 CD2 LEU A 505 1.275 1.511 2.091 1.00 0.00 C ATOM 0 H LEU A 505 3.824 3.615 1.382 1.00 0.00 H new ATOM 0 HA LEU A 505 3.926 1.395 3.342 1.00 0.00 H new ATOM 0 HB2 LEU A 505 3.515 1.561 0.360 1.00 0.00 H new ATOM 0 HB3 LEU A 505 4.243 0.122 1.047 1.00 0.00 H new ATOM 0 HG LEU A 505 1.760 0.004 0.663 1.00 0.00 H new ATOM 0 HD11 LEU A 505 1.280 -1.103 2.811 1.00 0.00 H new ATOM 0 HD12 LEU A 505 2.896 -1.526 2.197 1.00 0.00 H new ATOM 0 HD13 LEU A 505 2.727 -0.346 3.519 1.00 0.00 H new ATOM 0 HD21 LEU A 505 0.290 1.098 2.310 1.00 0.00 H new ATOM 0 HD22 LEU A 505 1.698 1.943 2.998 1.00 0.00 H new ATOM 0 HD23 LEU A 505 1.182 2.286 1.330 1.00 0.00 H new ATOM 246 N PRO A 506 6.389 0.858 2.999 1.00 0.00 N ATOM 247 CA PRO A 506 7.848 0.731 2.976 1.00 0.00 C ATOM 248 C PRO A 506 8.365 0.117 1.677 1.00 0.00 C ATOM 249 O PRO A 506 9.312 0.624 1.078 1.00 0.00 O ATOM 250 CB PRO A 506 8.149 -0.184 4.163 1.00 0.00 C ATOM 251 CG PRO A 506 6.909 -0.989 4.350 1.00 0.00 C ATOM 252 CD PRO A 506 5.764 -0.110 3.922 1.00 0.00 C ATOM 0 HA PRO A 506 8.338 1.703 3.038 1.00 0.00 H new ATOM 0 HB2 PRO A 506 9.008 -0.823 3.961 1.00 0.00 H new ATOM 0 HB3 PRO A 506 8.384 0.393 5.057 1.00 0.00 H new ATOM 0 HG2 PRO A 506 6.944 -1.900 3.753 1.00 0.00 H new ATOM 0 HG3 PRO A 506 6.797 -1.294 5.390 1.00 0.00 H new ATOM 0 HD2 PRO A 506 4.981 -0.685 3.428 1.00 0.00 H new ATOM 0 HD3 PRO A 506 5.303 0.390 4.774 1.00 0.00 H new ATOM 260 N ASP A 507 7.744 -0.980 1.245 1.00 0.00 N ATOM 261 CA ASP A 507 8.162 -1.648 0.014 1.00 0.00 C ATOM 262 C ASP A 507 6.964 -2.172 -0.773 1.00 0.00 C ATOM 263 O ASP A 507 5.844 -2.224 -0.265 1.00 0.00 O ATOM 264 CB ASP A 507 9.123 -2.796 0.332 1.00 0.00 C ATOM 265 CG ASP A 507 8.469 -3.897 1.144 1.00 0.00 C ATOM 266 OD1 ASP A 507 7.859 -4.800 0.534 1.00 0.00 O ATOM 267 OD2 ASP A 507 8.565 -3.855 2.388 1.00 0.00 O ATOM 0 H ASP A 507 6.958 -1.421 1.723 1.00 0.00 H new ATOM 0 HA ASP A 507 8.675 -0.911 -0.604 1.00 0.00 H new ATOM 0 HB2 ASP A 507 9.504 -3.214 -0.600 1.00 0.00 H new ATOM 0 HB3 ASP A 507 9.980 -2.406 0.880 1.00 0.00 H new ATOM 272 N ILE A 508 7.214 -2.560 -2.023 1.00 0.00 N ATOM 273 CA ILE A 508 6.168 -3.082 -2.896 1.00 0.00 C ATOM 274 C ILE A 508 5.543 -4.341 -2.311 1.00 0.00 C ATOM 275 O ILE A 508 4.325 -4.513 -2.330 1.00 0.00 O ATOM 276 CB ILE A 508 6.721 -3.379 -4.310 1.00 0.00 C ATOM 277 CG1 ILE A 508 5.628 -3.187 -5.362 1.00 0.00 C ATOM 278 CG2 ILE A 508 7.311 -4.783 -4.399 1.00 0.00 C ATOM 279 CD1 ILE A 508 6.126 -2.550 -6.641 1.00 0.00 C ATOM 0 H ILE A 508 8.138 -2.522 -2.454 1.00 0.00 H new ATOM 0 HA ILE A 508 5.398 -2.315 -2.976 1.00 0.00 H new ATOM 0 HB ILE A 508 7.526 -2.671 -4.507 1.00 0.00 H new ATOM 0 HG12 ILE A 508 5.186 -4.155 -5.596 1.00 0.00 H new ATOM 0 HG13 ILE A 508 4.835 -2.568 -4.942 1.00 0.00 H new ATOM 0 HG21 ILE A 508 7.689 -4.955 -5.407 1.00 0.00 H new ATOM 0 HG22 ILE A 508 8.127 -4.881 -3.683 1.00 0.00 H new ATOM 0 HG23 ILE A 508 6.539 -5.517 -4.171 1.00 0.00 H new ATOM 0 HD11 ILE A 508 5.298 -2.444 -7.341 1.00 0.00 H new ATOM 0 HD12 ILE A 508 6.542 -1.567 -6.420 1.00 0.00 H new ATOM 0 HD13 ILE A 508 6.898 -3.179 -7.084 1.00 0.00 H new ATOM 291 N ASP A 509 6.390 -5.215 -1.786 1.00 0.00 N ATOM 292 CA ASP A 509 5.926 -6.460 -1.186 1.00 0.00 C ATOM 293 C ASP A 509 4.942 -6.159 -0.062 1.00 0.00 C ATOM 294 O ASP A 509 3.872 -6.762 0.024 1.00 0.00 O ATOM 295 CB ASP A 509 7.109 -7.269 -0.650 1.00 0.00 C ATOM 296 CG ASP A 509 6.989 -8.747 -0.963 1.00 0.00 C ATOM 297 OD1 ASP A 509 6.939 -9.097 -2.161 1.00 0.00 O ATOM 298 OD2 ASP A 509 6.946 -9.556 -0.012 1.00 0.00 O ATOM 0 H ASP A 509 7.402 -5.086 -1.763 1.00 0.00 H new ATOM 0 HA ASP A 509 5.422 -7.051 -1.951 1.00 0.00 H new ATOM 0 HB2 ASP A 509 8.033 -6.884 -1.080 1.00 0.00 H new ATOM 0 HB3 ASP A 509 7.179 -7.134 0.429 1.00 0.00 H new ATOM 303 N THR A 510 5.309 -5.205 0.784 1.00 0.00 N ATOM 304 CA THR A 510 4.462 -4.790 1.892 1.00 0.00 C ATOM 305 C THR A 510 3.245 -4.037 1.368 1.00 0.00 C ATOM 306 O THR A 510 2.149 -4.133 1.919 1.00 0.00 O ATOM 307 CB THR A 510 5.256 -3.896 2.842 1.00 0.00 C ATOM 308 OG1 THR A 510 6.094 -3.019 2.112 1.00 0.00 O ATOM 309 CG2 THR A 510 6.128 -4.669 3.808 1.00 0.00 C ATOM 0 H THR A 510 6.194 -4.702 0.722 1.00 0.00 H new ATOM 0 HA THR A 510 4.124 -5.675 2.431 1.00 0.00 H new ATOM 0 HB THR A 510 4.510 -3.347 3.417 1.00 0.00 H new ATOM 0 HG1 THR A 510 5.744 -2.913 1.203 1.00 0.00 H new ATOM 0 HG21 THR A 510 6.663 -3.972 4.453 1.00 0.00 H new ATOM 0 HG22 THR A 510 5.504 -5.322 4.418 1.00 0.00 H new ATOM 0 HG23 THR A 510 6.845 -5.270 3.249 1.00 0.00 H new ATOM 317 N LEU A 511 3.460 -3.285 0.293 1.00 0.00 N ATOM 318 CA LEU A 511 2.401 -2.502 -0.329 1.00 0.00 C ATOM 319 C LEU A 511 1.375 -3.415 -0.998 1.00 0.00 C ATOM 320 O LEU A 511 0.173 -3.148 -0.964 1.00 0.00 O ATOM 321 CB LEU A 511 3.016 -1.527 -1.346 1.00 0.00 C ATOM 322 CG LEU A 511 2.159 -1.203 -2.573 1.00 0.00 C ATOM 323 CD1 LEU A 511 0.896 -0.462 -2.163 1.00 0.00 C ATOM 324 CD2 LEU A 511 2.955 -0.386 -3.580 1.00 0.00 C ATOM 0 H LEU A 511 4.366 -3.202 -0.168 1.00 0.00 H new ATOM 0 HA LEU A 511 1.881 -1.930 0.439 1.00 0.00 H new ATOM 0 HB2 LEU A 511 3.245 -0.594 -0.831 1.00 0.00 H new ATOM 0 HB3 LEU A 511 3.964 -1.942 -1.689 1.00 0.00 H new ATOM 0 HG LEU A 511 1.868 -2.141 -3.045 1.00 0.00 H new ATOM 0 HD11 LEU A 511 0.300 -0.241 -3.049 1.00 0.00 H new ATOM 0 HD12 LEU A 511 0.315 -1.083 -1.481 1.00 0.00 H new ATOM 0 HD13 LEU A 511 1.166 0.469 -1.665 1.00 0.00 H new ATOM 0 HD21 LEU A 511 2.330 -0.165 -4.445 1.00 0.00 H new ATOM 0 HD22 LEU A 511 3.277 0.547 -3.118 1.00 0.00 H new ATOM 0 HD23 LEU A 511 3.829 -0.954 -3.899 1.00 0.00 H new ATOM 336 N GLN A 512 1.858 -4.494 -1.603 1.00 0.00 N ATOM 337 CA GLN A 512 0.986 -5.447 -2.278 1.00 0.00 C ATOM 338 C GLN A 512 -0.009 -6.062 -1.299 1.00 0.00 C ATOM 339 O GLN A 512 -1.151 -6.351 -1.658 1.00 0.00 O ATOM 340 CB GLN A 512 1.816 -6.547 -2.943 1.00 0.00 C ATOM 341 CG GLN A 512 1.994 -6.355 -4.439 1.00 0.00 C ATOM 342 CD GLN A 512 0.672 -6.234 -5.172 1.00 0.00 C ATOM 343 OE1 GLN A 512 -0.196 -7.099 -5.057 1.00 0.00 O ATOM 344 NE2 GLN A 512 0.513 -5.158 -5.933 1.00 0.00 N ATOM 0 H GLN A 512 2.850 -4.731 -1.640 1.00 0.00 H new ATOM 0 HA GLN A 512 0.427 -4.911 -3.045 1.00 0.00 H new ATOM 0 HB2 GLN A 512 2.798 -6.585 -2.471 1.00 0.00 H new ATOM 0 HB3 GLN A 512 1.338 -7.510 -2.763 1.00 0.00 H new ATOM 0 HG2 GLN A 512 2.588 -5.459 -4.619 1.00 0.00 H new ATOM 0 HG3 GLN A 512 2.555 -7.196 -4.846 1.00 0.00 H new ATOM 0 HE21 GLN A 512 1.259 -4.466 -5.999 1.00 0.00 H new ATOM 0 HE22 GLN A 512 -0.355 -5.024 -6.451 1.00 0.00 H new ATOM 353 N ILE A 513 0.431 -6.258 -0.061 1.00 0.00 N ATOM 354 CA ILE A 513 -0.422 -6.837 0.971 1.00 0.00 C ATOM 355 C ILE A 513 -1.498 -5.850 1.410 1.00 0.00 C ATOM 356 O ILE A 513 -2.654 -6.224 1.607 1.00 0.00 O ATOM 357 CB ILE A 513 0.397 -7.271 2.202 1.00 0.00 C ATOM 358 CG1 ILE A 513 1.577 -8.146 1.775 1.00 0.00 C ATOM 359 CG2 ILE A 513 -0.486 -8.011 3.195 1.00 0.00 C ATOM 360 CD1 ILE A 513 2.639 -8.292 2.844 1.00 0.00 C ATOM 0 H ILE A 513 1.373 -6.025 0.253 1.00 0.00 H new ATOM 0 HA ILE A 513 -0.895 -7.716 0.534 1.00 0.00 H new ATOM 0 HB ILE A 513 0.788 -6.379 2.690 1.00 0.00 H new ATOM 0 HG12 ILE A 513 1.207 -9.135 1.505 1.00 0.00 H new ATOM 0 HG13 ILE A 513 2.030 -7.720 0.880 1.00 0.00 H new ATOM 0 HG21 ILE A 513 0.109 -8.310 4.058 1.00 0.00 H new ATOM 0 HG22 ILE A 513 -1.295 -7.357 3.521 1.00 0.00 H new ATOM 0 HG23 ILE A 513 -0.906 -8.897 2.719 1.00 0.00 H new ATOM 0 HD11 ILE A 513 3.445 -8.925 2.472 1.00 0.00 H new ATOM 0 HD12 ILE A 513 3.037 -7.310 3.098 1.00 0.00 H new ATOM 0 HD13 ILE A 513 2.201 -8.747 3.732 1.00 0.00 H new ATOM 372 N HIS A 514 -1.109 -4.587 1.562 1.00 0.00 N ATOM 373 CA HIS A 514 -2.042 -3.546 1.978 1.00 0.00 C ATOM 374 C HIS A 514 -3.150 -3.365 0.944 1.00 0.00 C ATOM 375 O HIS A 514 -4.334 -3.453 1.269 1.00 0.00 O ATOM 376 CB HIS A 514 -1.299 -2.223 2.187 1.00 0.00 C ATOM 377 CG HIS A 514 -2.202 -1.065 2.482 1.00 0.00 C ATOM 378 ND1 HIS A 514 -2.842 -0.876 3.687 1.00 0.00 N ATOM 379 CD2 HIS A 514 -2.572 -0.022 1.695 1.00 0.00 C ATOM 380 CE1 HIS A 514 -3.566 0.248 3.597 1.00 0.00 C ATOM 381 NE2 HIS A 514 -3.436 0.805 2.408 1.00 0.00 N ATOM 0 H HIS A 514 -0.156 -4.261 1.403 1.00 0.00 H new ATOM 0 HA HIS A 514 -2.497 -3.852 2.920 1.00 0.00 H new ATOM 0 HB2 HIS A 514 -0.592 -2.339 3.008 1.00 0.00 H new ATOM 0 HB3 HIS A 514 -0.716 -1.999 1.294 1.00 0.00 H new ATOM 0 HD2 HIS A 514 -2.248 0.140 0.678 1.00 0.00 H new ATOM 0 HE1 HIS A 514 -4.176 0.646 4.394 1.00 0.00 H new ATOM 0 HE2 HIS A 514 -3.877 1.664 2.079 1.00 0.00 H new ATOM 389 N VAL A 515 -2.757 -3.111 -0.300 1.00 0.00 N ATOM 390 CA VAL A 515 -3.716 -2.916 -1.381 1.00 0.00 C ATOM 391 C VAL A 515 -4.651 -4.114 -1.514 1.00 0.00 C ATOM 392 O VAL A 515 -5.799 -3.974 -1.934 1.00 0.00 O ATOM 393 CB VAL A 515 -3.005 -2.682 -2.727 1.00 0.00 C ATOM 394 CG1 VAL A 515 -4.010 -2.302 -3.804 1.00 0.00 C ATOM 395 CG2 VAL A 515 -1.929 -1.614 -2.587 1.00 0.00 C ATOM 0 H VAL A 515 -1.780 -3.035 -0.584 1.00 0.00 H new ATOM 0 HA VAL A 515 -4.300 -2.031 -1.128 1.00 0.00 H new ATOM 0 HB VAL A 515 -2.522 -3.612 -3.027 1.00 0.00 H new ATOM 0 HG11 VAL A 515 -3.489 -2.141 -4.748 1.00 0.00 H new ATOM 0 HG12 VAL A 515 -4.737 -3.106 -3.924 1.00 0.00 H new ATOM 0 HG13 VAL A 515 -4.526 -1.387 -3.514 1.00 0.00 H new ATOM 0 HG21 VAL A 515 -1.438 -1.463 -3.549 1.00 0.00 H new ATOM 0 HG22 VAL A 515 -2.385 -0.679 -2.262 1.00 0.00 H new ATOM 0 HG23 VAL A 515 -1.192 -1.934 -1.850 1.00 0.00 H new ATOM 405 N MET A 516 -4.149 -5.291 -1.157 1.00 0.00 N ATOM 406 CA MET A 516 -4.939 -6.514 -1.239 1.00 0.00 C ATOM 407 C MET A 516 -6.032 -6.533 -0.174 1.00 0.00 C ATOM 408 O MET A 516 -7.128 -7.042 -0.405 1.00 0.00 O ATOM 409 CB MET A 516 -4.037 -7.741 -1.081 1.00 0.00 C ATOM 410 CG MET A 516 -4.677 -9.033 -1.565 1.00 0.00 C ATOM 411 SD MET A 516 -3.646 -9.925 -2.744 1.00 0.00 S ATOM 412 CE MET A 516 -3.848 -11.607 -2.165 1.00 0.00 C ATOM 0 H MET A 516 -3.200 -5.424 -0.808 1.00 0.00 H new ATOM 0 HA MET A 516 -5.414 -6.542 -2.220 1.00 0.00 H new ATOM 0 HB2 MET A 516 -3.112 -7.575 -1.633 1.00 0.00 H new ATOM 0 HB3 MET A 516 -3.767 -7.850 -0.031 1.00 0.00 H new ATOM 0 HG2 MET A 516 -4.880 -9.676 -0.708 1.00 0.00 H new ATOM 0 HG3 MET A 516 -5.637 -8.806 -2.028 1.00 0.00 H new ATOM 0 HE1 MET A 516 -3.268 -12.281 -2.796 1.00 0.00 H new ATOM 0 HE2 MET A 516 -3.498 -11.682 -1.136 1.00 0.00 H new ATOM 0 HE3 MET A 516 -4.901 -11.884 -2.211 1.00 0.00 H new ATOM 422 N ASP A 517 -5.725 -5.975 0.993 1.00 0.00 N ATOM 423 CA ASP A 517 -6.682 -5.930 2.092 1.00 0.00 C ATOM 424 C ASP A 517 -7.174 -4.506 2.338 1.00 0.00 C ATOM 425 O ASP A 517 -7.644 -4.182 3.429 1.00 0.00 O ATOM 426 CB ASP A 517 -6.049 -6.490 3.368 1.00 0.00 C ATOM 427 CG ASP A 517 -7.011 -7.352 4.162 1.00 0.00 C ATOM 428 OD1 ASP A 517 -7.608 -8.276 3.568 1.00 0.00 O ATOM 429 OD2 ASP A 517 -7.170 -7.104 5.375 1.00 0.00 O ATOM 0 H ASP A 517 -4.822 -5.548 1.201 1.00 0.00 H new ATOM 0 HA ASP A 517 -7.539 -6.544 1.816 1.00 0.00 H new ATOM 0 HB2 ASP A 517 -5.170 -7.079 3.106 1.00 0.00 H new ATOM 0 HB3 ASP A 517 -5.705 -5.665 3.992 1.00 0.00 H new ATOM 434 N CYS A 518 -7.064 -3.658 1.318 1.00 0.00 N ATOM 435 CA CYS A 518 -7.500 -2.272 1.429 1.00 0.00 C ATOM 436 C CYS A 518 -8.883 -2.084 0.812 1.00 0.00 C ATOM 437 O CYS A 518 -9.316 -2.883 -0.019 1.00 0.00 O ATOM 438 CB CYS A 518 -6.495 -1.342 0.746 1.00 0.00 C ATOM 439 SG CYS A 518 -6.805 0.416 1.030 1.00 0.00 S ATOM 0 H CYS A 518 -6.677 -3.908 0.408 1.00 0.00 H new ATOM 0 HA CYS A 518 -7.557 -2.020 2.488 1.00 0.00 H new ATOM 0 HB2 CYS A 518 -5.493 -1.585 1.100 1.00 0.00 H new ATOM 0 HB3 CYS A 518 -6.510 -1.534 -0.327 1.00 0.00 H new ATOM 0 HG CYS A 518 -5.839 1.116 0.514 1.00 0.00 H new