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 -179:sc= -1.21 USER MOD Set 1.2: A 501 CYS SG : rot -46:sc= -0.186 USER MOD Set 1.3: A 514 HIS : no HE2:sc= -0.95 K(o=-2.1,f=-4) USER MOD Set 1.4: A 518 CYS SG : rot 179:sc= 0.239 USER MOD Single : A 496 HIS : no HE2:sc= -4.17 K(o=-4.2,f=-7.1!) USER MOD Single : A 497 SER OG : rot 180:sc= 0 USER MOD Single : A 500 LYS NZ :NH3+ 180:sc= -0.0734 (180deg=-0.0734) USER MOD Single : A 510 THR OG1 : rot 180:sc= 0 USER MOD Single : A 512 GLN : amide:sc= -0.3 X(o=-0.3,f=-0.33) USER MOD Single : A 516 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N HIS A 496 6.583 3.434 -2.129 1.00 0.00 N ATOM 105 CA HIS A 496 5.237 3.241 -2.655 1.00 0.00 C ATOM 106 C HIS A 496 4.187 3.706 -1.652 1.00 0.00 C ATOM 107 O HIS A 496 4.405 3.660 -0.442 1.00 0.00 O ATOM 108 CB HIS A 496 5.011 1.771 -3.009 1.00 0.00 C ATOM 109 CG HIS A 496 6.119 1.180 -3.824 1.00 0.00 C ATOM 110 ND1 HIS A 496 6.115 1.166 -5.203 1.00 0.00 N ATOM 111 CD2 HIS A 496 7.274 0.586 -3.447 1.00 0.00 C ATOM 112 CE1 HIS A 496 7.221 0.589 -5.638 1.00 0.00 C ATOM 113 NE2 HIS A 496 7.941 0.228 -4.592 1.00 0.00 N ATOM 0 HA HIS A 496 5.137 3.843 -3.558 1.00 0.00 H new ATOM 0 HB2 HIS A 496 4.899 1.196 -2.090 1.00 0.00 H new ATOM 0 HB3 HIS A 496 4.075 1.677 -3.559 1.00 0.00 H new ATOM 0 HD1 HIS A 496 5.374 1.542 -5.795 1.00 0.00 H new ATOM 0 HD2 HIS A 496 7.609 0.424 -2.433 1.00 0.00 H new ATOM 0 HE1 HIS A 496 7.490 0.438 -6.673 1.00 0.00 H new ATOM 122 N SER A 497 3.049 4.156 -2.168 1.00 0.00 N ATOM 123 CA SER A 497 1.961 4.633 -1.323 1.00 0.00 C ATOM 124 C SER A 497 0.623 4.070 -1.788 1.00 0.00 C ATOM 125 O SER A 497 0.393 3.894 -2.984 1.00 0.00 O ATOM 126 CB SER A 497 1.915 6.163 -1.332 1.00 0.00 C ATOM 127 OG SER A 497 1.874 6.665 -2.656 1.00 0.00 O ATOM 0 H SER A 497 2.856 4.200 -3.169 1.00 0.00 H new ATOM 0 HA SER A 497 2.145 4.287 -0.306 1.00 0.00 H new ATOM 0 HB2 SER A 497 1.039 6.507 -0.782 1.00 0.00 H new ATOM 0 HB3 SER A 497 2.790 6.559 -0.817 1.00 0.00 H new ATOM 0 HG SER A 497 1.843 7.644 -2.634 1.00 0.00 H new ATOM 133 N CYS A 498 -0.256 3.787 -0.833 1.00 0.00 N ATOM 134 CA CYS A 498 -1.572 3.243 -1.139 1.00 0.00 C ATOM 135 C CYS A 498 -2.515 4.346 -1.622 1.00 0.00 C ATOM 136 O CYS A 498 -2.914 5.213 -0.845 1.00 0.00 O ATOM 137 CB CYS A 498 -2.152 2.558 0.101 1.00 0.00 C ATOM 138 SG CYS A 498 -3.842 1.948 -0.098 1.00 0.00 S ATOM 0 H CYS A 498 -0.079 3.926 0.162 1.00 0.00 H new ATOM 0 HA CYS A 498 -1.468 2.509 -1.938 1.00 0.00 H new ATOM 0 HB2 CYS A 498 -1.508 1.722 0.373 1.00 0.00 H new ATOM 0 HB3 CYS A 498 -2.129 3.262 0.933 1.00 0.00 H new ATOM 0 HG CYS A 498 -4.240 1.402 1.013 1.00 0.00 H new ATOM 143 N PRO A 499 -2.882 4.332 -2.918 1.00 0.00 N ATOM 144 CA PRO A 499 -3.778 5.341 -3.495 1.00 0.00 C ATOM 145 C PRO A 499 -5.207 5.236 -2.967 1.00 0.00 C ATOM 146 O PRO A 499 -6.016 6.142 -3.162 1.00 0.00 O ATOM 147 CB PRO A 499 -3.744 5.034 -4.994 1.00 0.00 C ATOM 148 CG PRO A 499 -3.374 3.595 -5.079 1.00 0.00 C ATOM 149 CD PRO A 499 -2.453 3.338 -3.920 1.00 0.00 C ATOM 0 HA PRO A 499 -3.458 6.352 -3.241 1.00 0.00 H new ATOM 0 HB2 PRO A 499 -4.712 5.222 -5.458 1.00 0.00 H new ATOM 0 HB3 PRO A 499 -3.016 5.661 -5.510 1.00 0.00 H new ATOM 0 HG2 PRO A 499 -4.258 2.960 -5.023 1.00 0.00 H new ATOM 0 HG3 PRO A 499 -2.882 3.373 -6.026 1.00 0.00 H new ATOM 0 HD2 PRO A 499 -2.553 2.320 -3.545 1.00 0.00 H new ATOM 0 HD3 PRO A 499 -1.408 3.473 -4.199 1.00 0.00 H new ATOM 157 N LYS A 500 -5.514 4.126 -2.303 1.00 0.00 N ATOM 158 CA LYS A 500 -6.849 3.913 -1.756 1.00 0.00 C ATOM 159 C LYS A 500 -7.117 4.853 -0.587 1.00 0.00 C ATOM 160 O LYS A 500 -8.101 5.592 -0.583 1.00 0.00 O ATOM 161 CB LYS A 500 -7.005 2.464 -1.295 1.00 0.00 C ATOM 162 CG LYS A 500 -6.484 1.440 -2.292 1.00 0.00 C ATOM 163 CD LYS A 500 -7.149 1.587 -3.652 1.00 0.00 C ATOM 164 CE LYS A 500 -6.220 1.154 -4.775 1.00 0.00 C ATOM 165 NZ LYS A 500 -6.461 1.924 -6.025 1.00 0.00 N ATOM 0 H LYS A 500 -4.859 3.363 -2.131 1.00 0.00 H new ATOM 0 HA LYS A 500 -7.573 4.123 -2.544 1.00 0.00 H new ATOM 0 HB2 LYS A 500 -6.479 2.336 -0.349 1.00 0.00 H new ATOM 0 HB3 LYS A 500 -8.059 2.266 -1.103 1.00 0.00 H new ATOM 0 HG2 LYS A 500 -5.405 1.554 -2.400 1.00 0.00 H new ATOM 0 HG3 LYS A 500 -6.661 0.436 -1.907 1.00 0.00 H new ATOM 0 HD2 LYS A 500 -8.059 0.988 -3.680 1.00 0.00 H new ATOM 0 HD3 LYS A 500 -7.445 2.625 -3.803 1.00 0.00 H new ATOM 0 HE2 LYS A 500 -5.185 1.287 -4.461 1.00 0.00 H new ATOM 0 HE3 LYS A 500 -6.359 0.091 -4.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 500 -5.807 1.598 -6.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 500 -7.441 1.777 -6.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 500 -6.303 2.936 -5.845 1.00 0.00 H new ATOM 179 N CYS A 501 -6.232 4.820 0.402 1.00 0.00 N ATOM 180 CA CYS A 501 -6.371 5.670 1.580 1.00 0.00 C ATOM 181 C CYS A 501 -5.298 6.753 1.605 1.00 0.00 C ATOM 182 O CYS A 501 -5.573 7.904 1.941 1.00 0.00 O ATOM 183 CB CYS A 501 -6.294 4.827 2.855 1.00 0.00 C ATOM 184 SG CYS A 501 -4.762 3.881 3.025 1.00 0.00 S ATOM 0 H CYS A 501 -5.411 4.215 0.413 1.00 0.00 H new ATOM 0 HA CYS A 501 -7.346 6.155 1.532 1.00 0.00 H new ATOM 0 HB2 CYS A 501 -6.400 5.484 3.719 1.00 0.00 H new ATOM 0 HB3 CYS A 501 -7.138 4.137 2.873 1.00 0.00 H new ATOM 0 HG CYS A 501 -4.496 3.281 1.903 1.00 0.00 H new ATOM 189 N GLY A 502 -4.074 6.377 1.247 1.00 0.00 N ATOM 190 CA GLY A 502 -2.979 7.331 1.237 1.00 0.00 C ATOM 191 C GLY A 502 -1.937 7.027 2.294 1.00 0.00 C ATOM 192 O GLY A 502 -1.376 7.938 2.903 1.00 0.00 O ATOM 0 H GLY A 502 -3.821 5.430 0.964 1.00 0.00 H new ATOM 0 HA2 GLY A 502 -2.507 7.328 0.254 1.00 0.00 H new ATOM 0 HA3 GLY A 502 -3.374 8.334 1.398 1.00 0.00 H new ATOM 196 N GLU A 503 -1.678 5.743 2.511 1.00 0.00 N ATOM 197 CA GLU A 503 -0.697 5.313 3.502 1.00 0.00 C ATOM 198 C GLU A 503 0.660 5.065 2.852 1.00 0.00 C ATOM 199 O GLU A 503 0.749 4.433 1.799 1.00 0.00 O ATOM 200 CB GLU A 503 -1.180 4.046 4.213 1.00 0.00 C ATOM 201 CG GLU A 503 -1.608 4.283 5.652 1.00 0.00 C ATOM 202 CD GLU A 503 -1.781 2.992 6.428 1.00 0.00 C ATOM 203 OE1 GLU A 503 -0.952 2.074 6.248 1.00 0.00 O ATOM 204 OE2 GLU A 503 -2.745 2.897 7.216 1.00 0.00 O ATOM 0 H GLU A 503 -2.135 4.979 2.013 1.00 0.00 H new ATOM 0 HA GLU A 503 -0.585 6.110 4.237 1.00 0.00 H new ATOM 0 HB2 GLU A 503 -2.018 3.625 3.658 1.00 0.00 H new ATOM 0 HB3 GLU A 503 -0.382 3.304 4.197 1.00 0.00 H new ATOM 0 HG2 GLU A 503 -0.865 4.906 6.150 1.00 0.00 H new ATOM 0 HG3 GLU A 503 -2.547 4.837 5.662 1.00 0.00 H new ATOM 211 N VAL A 504 1.718 5.562 3.487 1.00 0.00 N ATOM 212 CA VAL A 504 3.068 5.389 2.968 1.00 0.00 C ATOM 213 C VAL A 504 3.547 3.958 3.184 1.00 0.00 C ATOM 214 O VAL A 504 3.696 3.506 4.319 1.00 0.00 O ATOM 215 CB VAL A 504 4.059 6.359 3.641 1.00 0.00 C ATOM 216 CG1 VAL A 504 5.428 6.270 2.983 1.00 0.00 C ATOM 217 CG2 VAL A 504 3.529 7.785 3.592 1.00 0.00 C ATOM 0 H VAL A 504 1.665 6.087 4.360 1.00 0.00 H new ATOM 0 HA VAL A 504 3.033 5.607 1.901 1.00 0.00 H new ATOM 0 HB VAL A 504 4.165 6.070 4.687 1.00 0.00 H new ATOM 0 HG11 VAL A 504 6.113 6.962 3.473 1.00 0.00 H new ATOM 0 HG12 VAL A 504 5.811 5.254 3.076 1.00 0.00 H new ATOM 0 HG13 VAL A 504 5.342 6.530 1.928 1.00 0.00 H new ATOM 0 HG21 VAL A 504 4.242 8.455 4.072 1.00 0.00 H new ATOM 0 HG22 VAL A 504 3.390 8.086 2.554 1.00 0.00 H new ATOM 0 HG23 VAL A 504 2.574 7.836 4.115 1.00 0.00 H new ATOM 227 N LEU A 505 3.775 3.247 2.085 1.00 0.00 N ATOM 228 CA LEU A 505 4.222 1.862 2.150 1.00 0.00 C ATOM 229 C LEU A 505 5.714 1.742 1.843 1.00 0.00 C ATOM 230 O LEU A 505 6.155 2.058 0.738 1.00 0.00 O ATOM 231 CB LEU A 505 3.411 1.009 1.176 1.00 0.00 C ATOM 232 CG LEU A 505 1.936 0.850 1.546 1.00 0.00 C ATOM 233 CD1 LEU A 505 1.058 0.890 0.304 1.00 0.00 C ATOM 234 CD2 LEU A 505 1.717 -0.441 2.320 1.00 0.00 C ATOM 0 H LEU A 505 3.657 3.608 1.138 1.00 0.00 H new ATOM 0 HA LEU A 505 4.062 1.501 3.166 1.00 0.00 H new ATOM 0 HB2 LEU A 505 3.477 1.453 0.183 1.00 0.00 H new ATOM 0 HB3 LEU A 505 3.865 0.020 1.114 1.00 0.00 H new ATOM 0 HG LEU A 505 1.652 1.686 2.185 1.00 0.00 H new ATOM 0 HD11 LEU A 505 0.013 0.775 0.593 1.00 0.00 H new ATOM 0 HD12 LEU A 505 1.191 1.845 -0.205 1.00 0.00 H new ATOM 0 HD13 LEU A 505 1.340 0.079 -0.367 1.00 0.00 H new ATOM 0 HD21 LEU A 505 0.662 -0.538 2.575 1.00 0.00 H new ATOM 0 HD22 LEU A 505 2.021 -1.289 1.707 1.00 0.00 H new ATOM 0 HD23 LEU A 505 2.311 -0.423 3.234 1.00 0.00 H new ATOM 246 N PRO A 506 6.516 1.287 2.825 1.00 0.00 N ATOM 247 CA PRO A 506 7.964 1.132 2.661 1.00 0.00 C ATOM 248 C PRO A 506 8.359 0.491 1.332 1.00 0.00 C ATOM 249 O PRO A 506 9.245 0.990 0.637 1.00 0.00 O ATOM 250 CB PRO A 506 8.345 0.221 3.824 1.00 0.00 C ATOM 251 CG PRO A 506 7.356 0.542 4.890 1.00 0.00 C ATOM 252 CD PRO A 506 6.074 0.897 4.181 1.00 0.00 C ATOM 0 HA PRO A 506 8.472 2.096 2.657 1.00 0.00 H new ATOM 0 HB2 PRO A 506 8.293 -0.830 3.538 1.00 0.00 H new ATOM 0 HB3 PRO A 506 9.365 0.411 4.159 1.00 0.00 H new ATOM 0 HG2 PRO A 506 7.210 -0.309 5.555 1.00 0.00 H new ATOM 0 HG3 PRO A 506 7.703 1.372 5.506 1.00 0.00 H new ATOM 0 HD2 PRO A 506 5.387 0.051 4.150 1.00 0.00 H new ATOM 0 HD3 PRO A 506 5.553 1.713 4.682 1.00 0.00 H new ATOM 260 N ASP A 507 7.714 -0.620 0.983 1.00 0.00 N ATOM 261 CA ASP A 507 8.030 -1.314 -0.264 1.00 0.00 C ATOM 262 C ASP A 507 6.788 -1.937 -0.895 1.00 0.00 C ATOM 263 O ASP A 507 5.677 -1.794 -0.384 1.00 0.00 O ATOM 264 CB ASP A 507 9.082 -2.396 -0.010 1.00 0.00 C ATOM 265 CG ASP A 507 8.683 -3.339 1.107 1.00 0.00 C ATOM 266 OD1 ASP A 507 7.473 -3.427 1.407 1.00 0.00 O ATOM 267 OD2 ASP A 507 9.580 -3.989 1.685 1.00 0.00 O ATOM 0 H ASP A 507 6.978 -1.055 1.539 1.00 0.00 H new ATOM 0 HA ASP A 507 8.425 -0.576 -0.962 1.00 0.00 H new ATOM 0 HB2 ASP A 507 9.240 -2.967 -0.925 1.00 0.00 H new ATOM 0 HB3 ASP A 507 10.032 -1.924 0.239 1.00 0.00 H new ATOM 272 N ILE A 508 6.991 -2.633 -2.013 1.00 0.00 N ATOM 273 CA ILE A 508 5.897 -3.285 -2.723 1.00 0.00 C ATOM 274 C ILE A 508 5.359 -4.470 -1.930 1.00 0.00 C ATOM 275 O ILE A 508 4.180 -4.806 -2.027 1.00 0.00 O ATOM 276 CB ILE A 508 6.344 -3.777 -4.114 1.00 0.00 C ATOM 277 CG1 ILE A 508 7.013 -2.641 -4.889 1.00 0.00 C ATOM 278 CG2 ILE A 508 5.155 -4.324 -4.891 1.00 0.00 C ATOM 279 CD1 ILE A 508 8.523 -2.647 -4.785 1.00 0.00 C ATOM 0 H ILE A 508 7.906 -2.759 -2.446 1.00 0.00 H new ATOM 0 HA ILE A 508 5.110 -2.541 -2.843 1.00 0.00 H new ATOM 0 HB ILE A 508 7.069 -4.581 -3.982 1.00 0.00 H new ATOM 0 HG12 ILE A 508 6.729 -2.711 -5.939 1.00 0.00 H new ATOM 0 HG13 ILE A 508 6.635 -1.688 -4.520 1.00 0.00 H new ATOM 0 HG21 ILE A 508 5.487 -4.667 -5.871 1.00 0.00 H new ATOM 0 HG22 ILE A 508 4.716 -5.158 -4.344 1.00 0.00 H new ATOM 0 HG23 ILE A 508 4.409 -3.539 -5.015 1.00 0.00 H new ATOM 0 HD11 ILE A 508 8.931 -1.814 -5.358 1.00 0.00 H new ATOM 0 HD12 ILE A 508 8.816 -2.546 -3.740 1.00 0.00 H new ATOM 0 HD13 ILE A 508 8.911 -3.585 -5.181 1.00 0.00 H new ATOM 291 N ASP A 509 6.225 -5.101 -1.143 1.00 0.00 N ATOM 292 CA ASP A 509 5.821 -6.244 -0.335 1.00 0.00 C ATOM 293 C ASP A 509 4.717 -5.842 0.636 1.00 0.00 C ATOM 294 O ASP A 509 3.669 -6.482 0.701 1.00 0.00 O ATOM 295 CB ASP A 509 7.019 -6.805 0.435 1.00 0.00 C ATOM 296 CG ASP A 509 6.999 -8.318 0.514 1.00 0.00 C ATOM 297 OD1 ASP A 509 6.178 -8.862 1.282 1.00 0.00 O ATOM 298 OD2 ASP A 509 7.805 -8.960 -0.192 1.00 0.00 O ATOM 0 H ASP A 509 7.207 -4.841 -1.048 1.00 0.00 H new ATOM 0 HA ASP A 509 5.440 -7.019 -1.000 1.00 0.00 H new ATOM 0 HB2 ASP A 509 7.941 -6.481 -0.048 1.00 0.00 H new ATOM 0 HB3 ASP A 509 7.025 -6.391 1.443 1.00 0.00 H new ATOM 303 N THR A 510 4.959 -4.766 1.377 1.00 0.00 N ATOM 304 CA THR A 510 3.981 -4.262 2.333 1.00 0.00 C ATOM 305 C THR A 510 2.793 -3.642 1.601 1.00 0.00 C ATOM 306 O THR A 510 1.658 -3.697 2.073 1.00 0.00 O ATOM 307 CB THR A 510 4.636 -3.238 3.272 1.00 0.00 C ATOM 308 OG1 THR A 510 3.893 -3.112 4.471 1.00 0.00 O ATOM 309 CG2 THR A 510 4.775 -1.854 2.672 1.00 0.00 C ATOM 0 H THR A 510 5.824 -4.227 1.334 1.00 0.00 H new ATOM 0 HA THR A 510 3.615 -5.095 2.933 1.00 0.00 H new ATOM 0 HB THR A 510 5.636 -3.629 3.459 1.00 0.00 H new ATOM 0 HG1 THR A 510 4.326 -2.457 5.057 1.00 0.00 H new ATOM 0 HG21 THR A 510 5.246 -1.189 3.396 1.00 0.00 H new ATOM 0 HG22 THR A 510 5.391 -1.907 1.774 1.00 0.00 H new ATOM 0 HG23 THR A 510 3.789 -1.469 2.414 1.00 0.00 H new ATOM 317 N LEU A 511 3.074 -3.051 0.443 1.00 0.00 N ATOM 318 CA LEU A 511 2.049 -2.411 -0.372 1.00 0.00 C ATOM 319 C LEU A 511 1.129 -3.450 -1.009 1.00 0.00 C ATOM 320 O LEU A 511 -0.082 -3.247 -1.102 1.00 0.00 O ATOM 321 CB LEU A 511 2.719 -1.543 -1.446 1.00 0.00 C ATOM 322 CG LEU A 511 1.905 -1.306 -2.721 1.00 0.00 C ATOM 323 CD1 LEU A 511 0.658 -0.493 -2.416 1.00 0.00 C ATOM 324 CD2 LEU A 511 2.753 -0.604 -3.771 1.00 0.00 C ATOM 0 H LEU A 511 4.012 -3.003 0.046 1.00 0.00 H new ATOM 0 HA LEU A 511 1.434 -1.777 0.266 1.00 0.00 H new ATOM 0 HB2 LEU A 511 2.958 -0.575 -1.006 1.00 0.00 H new ATOM 0 HB3 LEU A 511 3.665 -2.009 -1.724 1.00 0.00 H new ATOM 0 HG LEU A 511 1.596 -2.274 -3.116 1.00 0.00 H new ATOM 0 HD11 LEU A 511 0.093 -0.335 -3.335 1.00 0.00 H new ATOM 0 HD12 LEU A 511 0.040 -1.031 -1.697 1.00 0.00 H new ATOM 0 HD13 LEU A 511 0.946 0.471 -1.997 1.00 0.00 H new ATOM 0 HD21 LEU A 511 2.159 -0.443 -4.671 1.00 0.00 H new ATOM 0 HD22 LEU A 511 3.091 0.357 -3.383 1.00 0.00 H new ATOM 0 HD23 LEU A 511 3.618 -1.222 -4.013 1.00 0.00 H new ATOM 336 N GLN A 512 1.711 -4.558 -1.447 1.00 0.00 N ATOM 337 CA GLN A 512 0.947 -5.628 -2.077 1.00 0.00 C ATOM 338 C GLN A 512 -0.087 -6.200 -1.113 1.00 0.00 C ATOM 339 O GLN A 512 -1.270 -6.295 -1.440 1.00 0.00 O ATOM 340 CB GLN A 512 1.883 -6.738 -2.556 1.00 0.00 C ATOM 341 CG GLN A 512 2.398 -6.532 -3.972 1.00 0.00 C ATOM 342 CD GLN A 512 1.278 -6.416 -4.987 1.00 0.00 C ATOM 343 OE1 GLN A 512 0.348 -7.222 -4.998 1.00 0.00 O ATOM 344 NE2 GLN A 512 1.363 -5.409 -5.849 1.00 0.00 N ATOM 0 H GLN A 512 2.712 -4.740 -1.378 1.00 0.00 H new ATOM 0 HA GLN A 512 0.423 -5.208 -2.936 1.00 0.00 H new ATOM 0 HB2 GLN A 512 2.732 -6.804 -1.876 1.00 0.00 H new ATOM 0 HB3 GLN A 512 1.358 -7.692 -2.505 1.00 0.00 H new ATOM 0 HG2 GLN A 512 3.009 -5.630 -4.005 1.00 0.00 H new ATOM 0 HG3 GLN A 512 3.046 -7.365 -4.244 1.00 0.00 H new ATOM 0 HE21 GLN A 512 2.152 -4.764 -5.804 1.00 0.00 H new ATOM 0 HE22 GLN A 512 0.639 -5.281 -6.556 1.00 0.00 H new ATOM 353 N ILE A 513 0.367 -6.578 0.077 1.00 0.00 N ATOM 354 CA ILE A 513 -0.519 -7.140 1.089 1.00 0.00 C ATOM 355 C ILE A 513 -1.513 -6.095 1.588 1.00 0.00 C ATOM 356 O ILE A 513 -2.625 -6.429 1.999 1.00 0.00 O ATOM 357 CB ILE A 513 0.276 -7.694 2.289 1.00 0.00 C ATOM 358 CG1 ILE A 513 1.363 -8.657 1.808 1.00 0.00 C ATOM 359 CG2 ILE A 513 -0.656 -8.388 3.271 1.00 0.00 C ATOM 360 CD1 ILE A 513 2.331 -9.068 2.897 1.00 0.00 C ATOM 0 H ILE A 513 1.343 -6.505 0.364 1.00 0.00 H new ATOM 0 HA ILE A 513 -1.062 -7.958 0.616 1.00 0.00 H new ATOM 0 HB ILE A 513 0.755 -6.860 2.802 1.00 0.00 H new ATOM 0 HG12 ILE A 513 0.891 -9.549 1.397 1.00 0.00 H new ATOM 0 HG13 ILE A 513 1.919 -8.188 0.996 1.00 0.00 H new ATOM 0 HG21 ILE A 513 -0.078 -8.773 4.111 1.00 0.00 H new ATOM 0 HG22 ILE A 513 -1.396 -7.676 3.635 1.00 0.00 H new ATOM 0 HG23 ILE A 513 -1.162 -9.213 2.771 1.00 0.00 H new ATOM 0 HD11 ILE A 513 3.074 -9.751 2.485 1.00 0.00 H new ATOM 0 HD12 ILE A 513 2.831 -8.184 3.292 1.00 0.00 H new ATOM 0 HD13 ILE A 513 1.786 -9.566 3.699 1.00 0.00 H new ATOM 372 N HIS A 514 -1.105 -4.831 1.550 1.00 0.00 N ATOM 373 CA HIS A 514 -1.959 -3.738 1.998 1.00 0.00 C ATOM 374 C HIS A 514 -3.121 -3.521 1.033 1.00 0.00 C ATOM 375 O HIS A 514 -4.285 -3.544 1.432 1.00 0.00 O ATOM 376 CB HIS A 514 -1.143 -2.451 2.134 1.00 0.00 C ATOM 377 CG HIS A 514 -1.947 -1.278 2.600 1.00 0.00 C ATOM 378 ND1 HIS A 514 -2.294 -1.056 3.915 1.00 0.00 N ATOM 379 CD2 HIS A 514 -2.475 -0.245 1.895 1.00 0.00 C ATOM 380 CE1 HIS A 514 -3.007 0.076 3.967 1.00 0.00 C ATOM 381 NE2 HIS A 514 -3.146 0.609 2.768 1.00 0.00 N ATOM 0 H HIS A 514 -0.188 -4.538 1.213 1.00 0.00 H new ATOM 0 HA HIS A 514 -2.369 -4.005 2.972 1.00 0.00 H new ATOM 0 HB2 HIS A 514 -0.325 -2.622 2.834 1.00 0.00 H new ATOM 0 HB3 HIS A 514 -0.693 -2.213 1.170 1.00 0.00 H new ATOM 0 HD1 HIS A 514 -2.051 -1.649 4.708 1.00 0.00 H new ATOM 0 HD2 HIS A 514 -2.389 -0.107 0.827 1.00 0.00 H new ATOM 0 HE1 HIS A 514 -3.416 0.498 4.873 1.00 0.00 H new ATOM 389 N VAL A 515 -2.797 -3.307 -0.239 1.00 0.00 N ATOM 390 CA VAL A 515 -3.815 -3.085 -1.258 1.00 0.00 C ATOM 391 C VAL A 515 -4.699 -4.317 -1.429 1.00 0.00 C ATOM 392 O VAL A 515 -5.874 -4.205 -1.783 1.00 0.00 O ATOM 393 CB VAL A 515 -3.182 -2.720 -2.617 1.00 0.00 C ATOM 394 CG1 VAL A 515 -4.254 -2.521 -3.679 1.00 0.00 C ATOM 395 CG2 VAL A 515 -2.321 -1.473 -2.485 1.00 0.00 C ATOM 0 H VAL A 515 -1.839 -3.283 -0.587 1.00 0.00 H new ATOM 0 HA VAL A 515 -4.427 -2.249 -0.919 1.00 0.00 H new ATOM 0 HB VAL A 515 -2.546 -3.548 -2.930 1.00 0.00 H new ATOM 0 HG11 VAL A 515 -3.783 -2.265 -4.628 1.00 0.00 H new ATOM 0 HG12 VAL A 515 -4.826 -3.441 -3.795 1.00 0.00 H new ATOM 0 HG13 VAL A 515 -4.921 -1.714 -3.376 1.00 0.00 H new ATOM 0 HG21 VAL A 515 -1.882 -1.230 -3.453 1.00 0.00 H new ATOM 0 HG22 VAL A 515 -2.937 -0.640 -2.146 1.00 0.00 H new ATOM 0 HG23 VAL A 515 -1.526 -1.655 -1.762 1.00 0.00 H new ATOM 405 N MET A 516 -4.130 -5.492 -1.176 1.00 0.00 N ATOM 406 CA MET A 516 -4.872 -6.742 -1.300 1.00 0.00 C ATOM 407 C MET A 516 -6.147 -6.698 -0.464 1.00 0.00 C ATOM 408 O MET A 516 -7.161 -7.297 -0.825 1.00 0.00 O ATOM 409 CB MET A 516 -4.002 -7.924 -0.866 1.00 0.00 C ATOM 410 CG MET A 516 -4.103 -9.126 -1.790 1.00 0.00 C ATOM 411 SD MET A 516 -3.019 -10.477 -1.293 1.00 0.00 S ATOM 412 CE MET A 516 -2.765 -11.303 -2.862 1.00 0.00 C ATOM 0 H MET A 516 -3.159 -5.604 -0.884 1.00 0.00 H new ATOM 0 HA MET A 516 -5.147 -6.871 -2.347 1.00 0.00 H new ATOM 0 HB2 MET A 516 -2.962 -7.600 -0.817 1.00 0.00 H new ATOM 0 HB3 MET A 516 -4.290 -8.225 0.141 1.00 0.00 H new ATOM 0 HG2 MET A 516 -5.134 -9.480 -1.808 1.00 0.00 H new ATOM 0 HG3 MET A 516 -3.854 -8.820 -2.806 1.00 0.00 H new ATOM 0 HE1 MET A 516 -2.112 -12.164 -2.718 1.00 0.00 H new ATOM 0 HE2 MET A 516 -3.724 -11.637 -3.257 1.00 0.00 H new ATOM 0 HE3 MET A 516 -2.304 -10.611 -3.567 1.00 0.00 H new ATOM 422 N ASP A 517 -6.088 -5.978 0.650 1.00 0.00 N ATOM 423 CA ASP A 517 -7.234 -5.846 1.541 1.00 0.00 C ATOM 424 C ASP A 517 -7.718 -4.397 1.607 1.00 0.00 C ATOM 425 O ASP A 517 -8.839 -4.129 2.038 1.00 0.00 O ATOM 426 CB ASP A 517 -6.876 -6.341 2.944 1.00 0.00 C ATOM 427 CG ASP A 517 -7.224 -7.803 3.147 1.00 0.00 C ATOM 428 OD1 ASP A 517 -8.215 -8.266 2.543 1.00 0.00 O ATOM 429 OD2 ASP A 517 -6.507 -8.484 3.910 1.00 0.00 O ATOM 0 H ASP A 517 -5.256 -5.475 0.958 1.00 0.00 H new ATOM 0 HA ASP A 517 -8.042 -6.459 1.141 1.00 0.00 H new ATOM 0 HB2 ASP A 517 -5.809 -6.197 3.116 1.00 0.00 H new ATOM 0 HB3 ASP A 517 -7.403 -5.739 3.684 1.00 0.00 H new ATOM 434 N CYS A 518 -6.868 -3.466 1.179 1.00 0.00 N ATOM 435 CA CYS A 518 -7.217 -2.049 1.195 1.00 0.00 C ATOM 436 C CYS A 518 -7.671 -1.575 -0.183 1.00 0.00 C ATOM 437 O CYS A 518 -6.913 -1.637 -1.151 1.00 0.00 O ATOM 438 CB CYS A 518 -6.023 -1.214 1.659 1.00 0.00 C ATOM 439 SG CYS A 518 -6.480 0.360 2.422 1.00 0.00 S ATOM 0 H CYS A 518 -5.936 -3.667 0.818 1.00 0.00 H new ATOM 0 HA CYS A 518 -8.044 -1.918 1.893 1.00 0.00 H new ATOM 0 HB2 CYS A 518 -5.440 -1.797 2.373 1.00 0.00 H new ATOM 0 HB3 CYS A 518 -5.376 -1.018 0.804 1.00 0.00 H new ATOM 0 HG CYS A 518 -5.406 0.983 2.809 1.00 0.00 H new