USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 239 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 14 CYS SG : rot -39:sc= 1.12 USER MOD Set 1.2: A 16 CYS SG : rot 152:sc= -0.593 USER MOD Set 1.3: A 28 CYS SG : rot -100:sc= 0.592 USER MOD Set 1.4: A 33 CYS SG : rot 139:sc= -0.523 USER MOD Set 1.5: A 35 CYS SG : rot 118:sc= 0.859 USER MOD Set 1.6: A 42 CYS SG : rot -5:sc= 1.99 USER MOD Set 1.7: A 45 CYS SG : rot 50:sc= -1.28 USER MOD Set 1.8: A 47 CYS SG : rot -159:sc= -1.59! USER MOD Set 1.9: A 50 CYS SG : rot 123:sc= 0.00216 USER MOD Set 1.10: A 52 ASN : amide:sc= 1.88 K(o=2.3,f=-9.6!) USER MOD Set 1.11: A 54 HIS : no HD1:sc= -0.145 X(o=2.3,f=2.4) USER MOD Single : A 13 LYS NZ :NH3+ -170:sc=-0.00228 (180deg=-0.123) USER MOD Single : A 26 THR OG1 : rot 36:sc= 0.469 USER MOD Single : A 27 THR OG1 : rot 137:sc= 1.31 USER MOD Single : A 30 ASN : amide:sc= -0.0207 K(o=-0.021,f=-9.2!) USER MOD Single : A 31 SER OG : rot 180:sc= 0.00616 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -1.46 X(o=-1.5,f=-1.1) USER MOD Single : A 41 SER OG : rot 180:sc= 0.0963 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 64 N PRO A 12 -8.064 -1.639 -4.839 1.00 0.00 N ATOM 65 CA PRO A 12 -7.150 -2.687 -5.208 1.00 0.00 C ATOM 66 C PRO A 12 -6.369 -3.116 -3.982 1.00 0.00 C ATOM 67 O PRO A 12 -5.839 -2.280 -3.234 1.00 0.00 O ATOM 68 CB PRO A 12 -6.206 -2.059 -6.215 1.00 0.00 C ATOM 69 CG PRO A 12 -6.795 -0.728 -6.556 1.00 0.00 C ATOM 70 CD PRO A 12 -7.668 -0.343 -5.396 1.00 0.00 C ATOM 0 HA PRO A 12 -7.660 -3.560 -5.616 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.206 -1.948 -5.796 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.111 -2.683 -7.104 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.013 0.014 -6.717 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.375 -0.784 -7.477 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.128 0.262 -4.667 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.532 0.240 -5.716 1.00 0.00 H new ATOM 78 N LYS A 13 -6.292 -4.372 -3.783 1.00 0.00 N ATOM 79 CA LYS A 13 -5.642 -4.904 -2.628 1.00 0.00 C ATOM 80 C LYS A 13 -4.340 -5.535 -3.025 1.00 0.00 C ATOM 81 O LYS A 13 -4.300 -6.537 -3.725 1.00 0.00 O ATOM 82 CB LYS A 13 -6.556 -5.857 -1.852 1.00 0.00 C ATOM 83 CG LYS A 13 -7.159 -6.987 -2.670 1.00 0.00 C ATOM 84 CD LYS A 13 -8.154 -7.770 -1.846 1.00 0.00 C ATOM 85 CE LYS A 13 -8.766 -8.921 -2.626 1.00 0.00 C ATOM 86 NZ LYS A 13 -9.528 -8.457 -3.805 1.00 0.00 N ATOM 0 H LYS A 13 -6.677 -5.075 -4.414 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.418 -4.089 -1.939 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.988 -6.290 -1.029 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.367 -5.278 -1.410 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.651 -6.581 -3.554 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.369 -7.650 -3.022 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.660 -8.159 -0.956 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.946 -7.103 -1.505 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.976 -9.598 -2.950 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.425 -9.491 -1.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.064 -9.252 -4.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.187 -7.705 -3.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.870 -8.087 -4.520 1.00 0.00 H new ATOM 100 N CYS A 14 -3.284 -4.931 -2.602 1.00 0.00 N ATOM 101 CA CYS A 14 -1.973 -5.344 -3.002 1.00 0.00 C ATOM 102 C CYS A 14 -1.485 -6.532 -2.192 1.00 0.00 C ATOM 103 O CYS A 14 -1.798 -6.671 -0.995 1.00 0.00 O ATOM 104 CB CYS A 14 -0.992 -4.181 -2.897 1.00 0.00 C ATOM 105 SG CYS A 14 -0.845 -3.503 -1.243 1.00 0.00 S ATOM 0 H CYS A 14 -3.300 -4.133 -1.967 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.031 -5.661 -4.043 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.010 -4.515 -3.231 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.307 -3.390 -3.577 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.015 -3.481 -0.678 1.00 0.00 H new ATOM 110 N ARG A 15 -0.744 -7.387 -2.855 1.00 0.00 N ATOM 111 CA ARG A 15 -0.139 -8.554 -2.244 1.00 0.00 C ATOM 112 C ARG A 15 1.374 -8.333 -2.150 1.00 0.00 C ATOM 113 O ARG A 15 2.186 -9.270 -2.268 1.00 0.00 O ATOM 114 CB ARG A 15 -0.476 -9.853 -3.028 1.00 0.00 C ATOM 115 CG ARG A 15 -1.960 -10.292 -2.968 1.00 0.00 C ATOM 116 CD ARG A 15 -2.894 -9.436 -3.833 1.00 0.00 C ATOM 117 NE ARG A 15 -2.665 -9.647 -5.274 1.00 0.00 N ATOM 118 CZ ARG A 15 -3.206 -8.924 -6.281 1.00 0.00 C ATOM 119 NH1 ARG A 15 -3.908 -7.821 -6.038 1.00 0.00 N ATOM 120 NH2 ARG A 15 -3.027 -9.315 -7.531 1.00 0.00 N ATOM 0 H ARG A 15 -0.539 -7.293 -3.850 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.548 -8.686 -1.242 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.198 -9.711 -4.072 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.142 -10.663 -2.641 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.035 -11.331 -3.288 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.300 -10.251 -1.933 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.930 -9.675 -3.592 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.746 -8.383 -3.593 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.040 -10.409 -5.536 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.047 -7.506 -5.078 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.308 -7.290 -6.812 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.485 -10.156 -7.730 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.431 -8.776 -8.297 1.00 0.00 H new ATOM 134 N CYS A 16 1.730 -7.068 -1.914 1.00 0.00 N ATOM 135 CA CYS A 16 3.115 -6.626 -1.746 1.00 0.00 C ATOM 136 C CYS A 16 3.813 -7.434 -0.664 1.00 0.00 C ATOM 137 O CYS A 16 3.197 -7.848 0.309 1.00 0.00 O ATOM 138 CB CYS A 16 3.166 -5.142 -1.374 1.00 0.00 C ATOM 139 SG CYS A 16 2.579 -4.009 -2.644 1.00 0.00 S ATOM 0 H CYS A 16 1.052 -6.310 -1.833 1.00 0.00 H new ATOM 0 HA CYS A 16 3.628 -6.780 -2.695 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.573 -4.990 -0.472 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.195 -4.882 -1.126 1.00 0.00 H new ATOM 0 HG CYS A 16 2.106 -2.936 -2.083 1.00 0.00 H new ATOM 144 N GLY A 17 5.072 -7.696 -0.855 1.00 0.00 N ATOM 145 CA GLY A 17 5.810 -8.473 0.094 1.00 0.00 C ATOM 146 C GLY A 17 5.861 -9.894 -0.358 1.00 0.00 C ATOM 147 O GLY A 17 6.905 -10.519 -0.347 1.00 0.00 O ATOM 0 H GLY A 17 5.610 -7.382 -1.662 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.820 -8.077 0.197 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.341 -8.409 1.076 1.00 0.00 H new ATOM 257 N THR A 26 9.660 0.101 2.255 1.00 0.00 N ATOM 258 CA THR A 26 9.083 1.033 1.299 1.00 0.00 C ATOM 259 C THR A 26 8.220 0.259 0.265 1.00 0.00 C ATOM 260 O THR A 26 7.871 0.782 -0.794 1.00 0.00 O ATOM 261 CB THR A 26 10.229 1.802 0.570 1.00 0.00 C ATOM 262 OG1 THR A 26 11.259 2.123 1.530 1.00 0.00 O ATOM 263 CG2 THR A 26 9.719 3.119 -0.018 1.00 0.00 C ATOM 0 HA THR A 26 8.448 1.747 1.824 1.00 0.00 H new ATOM 0 HB THR A 26 10.609 1.169 -0.232 1.00 0.00 H new ATOM 0 HG1 THR A 26 11.343 1.392 2.177 1.00 0.00 H new ATOM 0 HG21 THR A 26 10.538 3.634 -0.520 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.925 2.914 -0.736 1.00 0.00 H new ATOM 0 HG23 THR A 26 9.331 3.749 0.782 1.00 0.00 H new ATOM 271 N THR A 27 7.847 -0.968 0.616 1.00 0.00 N ATOM 272 CA THR A 27 7.087 -1.870 -0.248 1.00 0.00 C ATOM 273 C THR A 27 5.796 -1.199 -0.757 1.00 0.00 C ATOM 274 O THR A 27 5.566 -1.066 -1.947 1.00 0.00 O ATOM 275 CB THR A 27 6.697 -3.101 0.570 1.00 0.00 C ATOM 276 OG1 THR A 27 7.727 -3.346 1.526 1.00 0.00 O ATOM 277 CG2 THR A 27 6.572 -4.313 -0.315 1.00 0.00 C ATOM 0 H THR A 27 8.068 -1.372 1.526 1.00 0.00 H new ATOM 0 HA THR A 27 7.705 -2.136 -1.106 1.00 0.00 H new ATOM 0 HB THR A 27 5.738 -2.917 1.055 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.324 -3.570 2.391 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.294 -5.177 0.288 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.805 -4.135 -1.069 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.526 -4.505 -0.806 1.00 0.00 H new ATOM 285 N CYS A 28 4.978 -0.790 0.169 1.00 0.00 N ATOM 286 CA CYS A 28 3.742 -0.116 -0.138 1.00 0.00 C ATOM 287 C CYS A 28 3.900 1.392 -0.275 1.00 0.00 C ATOM 288 O CYS A 28 2.952 2.079 -0.584 1.00 0.00 O ATOM 289 CB CYS A 28 2.636 -0.500 0.837 1.00 0.00 C ATOM 290 SG CYS A 28 2.125 -2.229 0.670 1.00 0.00 S ATOM 0 H CYS A 28 5.148 -0.914 1.167 1.00 0.00 H new ATOM 0 HA CYS A 28 3.437 -0.466 -1.124 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.979 -0.324 1.857 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.774 0.147 0.675 1.00 0.00 H new ATOM 0 HG CYS A 28 1.029 -2.292 -0.026 1.00 0.00 H new ATOM 295 N ARG A 29 5.095 1.899 -0.024 1.00 0.00 N ATOM 296 CA ARG A 29 5.322 3.341 -0.024 1.00 0.00 C ATOM 297 C ARG A 29 6.008 3.789 -1.328 1.00 0.00 C ATOM 298 O ARG A 29 6.440 4.937 -1.468 1.00 0.00 O ATOM 299 CB ARG A 29 6.174 3.733 1.199 1.00 0.00 C ATOM 300 CG ARG A 29 6.218 5.226 1.483 1.00 0.00 C ATOM 301 CD ARG A 29 7.060 5.541 2.695 1.00 0.00 C ATOM 302 NE ARG A 29 7.008 6.967 3.023 1.00 0.00 N ATOM 303 CZ ARG A 29 7.824 7.602 3.864 1.00 0.00 C ATOM 304 NH1 ARG A 29 8.832 6.951 4.445 1.00 0.00 N ATOM 305 NH2 ARG A 29 7.629 8.890 4.112 1.00 0.00 N ATOM 0 H ARG A 29 5.922 1.339 0.182 1.00 0.00 H new ATOM 0 HA ARG A 29 4.358 3.847 0.037 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.783 3.220 2.078 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.192 3.375 1.047 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.620 5.749 0.615 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.205 5.597 1.638 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.709 4.957 3.546 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.093 5.246 2.510 1.00 0.00 H new ATOM 0 HE ARG A 29 6.284 7.523 2.568 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.982 5.962 4.247 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.453 7.442 5.088 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.860 9.386 3.661 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.248 9.385 4.754 1.00 0.00 H new ATOM 319 N ASN A 30 6.098 2.911 -2.284 1.00 0.00 N ATOM 320 CA ASN A 30 6.733 3.284 -3.520 1.00 0.00 C ATOM 321 C ASN A 30 5.708 3.277 -4.652 1.00 0.00 C ATOM 322 O ASN A 30 4.613 2.723 -4.499 1.00 0.00 O ATOM 323 CB ASN A 30 7.976 2.416 -3.839 1.00 0.00 C ATOM 324 CG ASN A 30 7.655 1.074 -4.446 1.00 0.00 C ATOM 325 OD1 ASN A 30 7.565 0.954 -5.652 1.00 0.00 O ATOM 326 ND2 ASN A 30 7.509 0.073 -3.635 1.00 0.00 N ATOM 0 H ASN A 30 5.750 1.953 -2.238 1.00 0.00 H new ATOM 0 HA ASN A 30 7.115 4.299 -3.411 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.623 2.966 -4.523 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.542 2.260 -2.920 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.311 -0.857 -4.004 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.592 0.216 -2.628 1.00 0.00 H new ATOM 333 N SER A 31 6.072 3.872 -5.770 1.00 0.00 N ATOM 334 CA SER A 31 5.197 4.070 -6.929 1.00 0.00 C ATOM 335 C SER A 31 4.643 2.757 -7.522 1.00 0.00 C ATOM 336 O SER A 31 3.634 2.760 -8.223 1.00 0.00 O ATOM 337 CB SER A 31 5.989 4.826 -7.984 1.00 0.00 C ATOM 338 OG SER A 31 6.597 5.979 -7.399 1.00 0.00 O ATOM 0 H SER A 31 7.011 4.245 -5.911 1.00 0.00 H new ATOM 0 HA SER A 31 4.324 4.632 -6.598 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.754 4.178 -8.412 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.332 5.125 -8.800 1.00 0.00 H new ATOM 0 HG SER A 31 7.108 6.462 -8.082 1.00 0.00 H new ATOM 344 N ARG A 32 5.287 1.655 -7.223 1.00 0.00 N ATOM 345 CA ARG A 32 4.891 0.371 -7.740 1.00 0.00 C ATOM 346 C ARG A 32 3.790 -0.284 -6.907 1.00 0.00 C ATOM 347 O ARG A 32 3.351 -1.399 -7.209 1.00 0.00 O ATOM 348 CB ARG A 32 6.107 -0.528 -7.868 1.00 0.00 C ATOM 349 CG ARG A 32 7.057 -0.096 -8.970 1.00 0.00 C ATOM 350 CD ARG A 32 8.380 -0.847 -8.910 1.00 0.00 C ATOM 351 NE ARG A 32 9.218 -0.354 -7.811 1.00 0.00 N ATOM 352 CZ ARG A 32 10.311 -0.940 -7.330 1.00 0.00 C ATOM 353 NH1 ARG A 32 10.706 -2.136 -7.776 1.00 0.00 N ATOM 354 NH2 ARG A 32 11.012 -0.322 -6.398 1.00 0.00 N ATOM 0 H ARG A 32 6.103 1.625 -6.612 1.00 0.00 H new ATOM 0 HA ARG A 32 4.462 0.527 -8.730 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.643 -0.540 -6.919 1.00 0.00 H new ATOM 0 HB3 ARG A 32 5.777 -1.549 -8.061 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.588 -0.265 -9.939 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.244 0.975 -8.888 1.00 0.00 H new ATOM 0 HD2 ARG A 32 8.191 -1.912 -8.778 1.00 0.00 H new ATOM 0 HD3 ARG A 32 8.910 -0.732 -9.855 1.00 0.00 H new ATOM 0 HE ARG A 32 8.935 0.523 -7.374 1.00 0.00 H new ATOM 0 HH11 ARG A 32 10.167 -2.615 -8.497 1.00 0.00 H new ATOM 0 HH12 ARG A 32 11.547 -2.570 -7.395 1.00 0.00 H new ATOM 0 HH21 ARG A 32 10.713 0.592 -6.057 1.00 0.00 H new ATOM 0 HH22 ARG A 32 11.853 -0.758 -6.019 1.00 0.00 H new ATOM 368 N CYS A 33 3.336 0.388 -5.875 1.00 0.00 N ATOM 369 CA CYS A 33 2.234 -0.117 -5.096 1.00 0.00 C ATOM 370 C CYS A 33 0.944 0.564 -5.553 1.00 0.00 C ATOM 371 O CYS A 33 0.848 1.803 -5.530 1.00 0.00 O ATOM 372 CB CYS A 33 2.453 0.105 -3.596 1.00 0.00 C ATOM 373 SG CYS A 33 1.124 -0.553 -2.549 1.00 0.00 S ATOM 0 H CYS A 33 3.712 1.282 -5.558 1.00 0.00 H new ATOM 0 HA CYS A 33 2.161 -1.193 -5.255 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.395 -0.360 -3.304 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.553 1.174 -3.408 1.00 0.00 H new ATOM 0 HG CYS A 33 1.639 -1.115 -1.496 1.00 0.00 H new ATOM 378 N PRO A 34 -0.079 -0.227 -5.961 1.00 0.00 N ATOM 379 CA PRO A 34 -1.357 0.313 -6.471 1.00 0.00 C ATOM 380 C PRO A 34 -2.140 1.079 -5.405 1.00 0.00 C ATOM 381 O PRO A 34 -3.076 1.819 -5.701 1.00 0.00 O ATOM 382 CB PRO A 34 -2.130 -0.938 -6.914 1.00 0.00 C ATOM 383 CG PRO A 34 -1.521 -2.057 -6.145 1.00 0.00 C ATOM 384 CD PRO A 34 -0.066 -1.706 -5.990 1.00 0.00 C ATOM 0 HA PRO A 34 -1.197 1.034 -7.272 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.194 -0.842 -6.697 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.037 -1.100 -7.988 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.001 -2.170 -5.173 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.641 -3.004 -6.672 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.354 -2.123 -5.075 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.531 -2.088 -6.818 1.00 0.00 H new ATOM 392 N CYS A 35 -1.766 0.892 -4.168 1.00 0.00 N ATOM 393 CA CYS A 35 -2.397 1.612 -3.104 1.00 0.00 C ATOM 394 C CYS A 35 -1.828 3.002 -2.998 1.00 0.00 C ATOM 395 O CYS A 35 -2.537 3.974 -3.166 1.00 0.00 O ATOM 396 CB CYS A 35 -2.292 0.870 -1.787 1.00 0.00 C ATOM 397 SG CYS A 35 -3.208 -0.670 -1.758 1.00 0.00 S ATOM 0 H CYS A 35 -1.030 0.249 -3.876 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.458 1.695 -3.338 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.242 0.663 -1.579 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.655 1.514 -0.986 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.385 -1.661 -1.580 1.00 0.00 H new ATOM 402 N TYR A 36 -0.539 3.072 -2.771 1.00 0.00 N ATOM 403 CA TYR A 36 0.192 4.325 -2.616 1.00 0.00 C ATOM 404 C TYR A 36 -0.067 5.287 -3.771 1.00 0.00 C ATOM 405 O TYR A 36 -0.534 6.416 -3.568 1.00 0.00 O ATOM 406 CB TYR A 36 1.692 4.012 -2.536 1.00 0.00 C ATOM 407 CG TYR A 36 2.607 5.217 -2.490 1.00 0.00 C ATOM 408 CD1 TYR A 36 2.886 5.858 -1.297 1.00 0.00 C ATOM 409 CD2 TYR A 36 3.201 5.700 -3.651 1.00 0.00 C ATOM 410 CE1 TYR A 36 3.729 6.949 -1.260 1.00 0.00 C ATOM 411 CE2 TYR A 36 4.039 6.784 -3.626 1.00 0.00 C ATOM 412 CZ TYR A 36 4.303 7.408 -2.429 1.00 0.00 C ATOM 413 OH TYR A 36 5.146 8.499 -2.395 1.00 0.00 O ATOM 0 H TYR A 36 0.053 2.246 -2.685 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.153 4.811 -1.703 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.872 3.406 -1.648 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.965 3.403 -3.398 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.438 5.500 -0.382 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.998 5.211 -4.592 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.939 7.441 -0.322 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.489 7.146 -4.539 1.00 0.00 H new ATOM 0 HH TYR A 36 5.466 8.693 -3.301 1.00 0.00 H new ATOM 423 N LYS A 37 0.184 4.809 -4.969 1.00 0.00 N ATOM 424 CA LYS A 37 0.151 5.632 -6.158 1.00 0.00 C ATOM 425 C LYS A 37 -1.282 6.045 -6.543 1.00 0.00 C ATOM 426 O LYS A 37 -1.495 7.129 -7.100 1.00 0.00 O ATOM 427 CB LYS A 37 0.816 4.872 -7.301 1.00 0.00 C ATOM 428 CG LYS A 37 1.075 5.701 -8.546 1.00 0.00 C ATOM 429 CD LYS A 37 1.601 4.849 -9.691 1.00 0.00 C ATOM 430 CE LYS A 37 0.601 3.765 -10.083 1.00 0.00 C ATOM 431 NZ LYS A 37 1.058 2.973 -11.236 1.00 0.00 N ATOM 0 H LYS A 37 0.418 3.832 -5.147 1.00 0.00 H new ATOM 0 HA LYS A 37 0.695 6.554 -5.953 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.764 4.466 -6.947 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.187 4.024 -7.570 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.153 6.194 -8.853 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.795 6.487 -8.317 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.809 5.483 -10.553 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.545 4.388 -9.400 1.00 0.00 H new ATOM 0 HE2 LYS A 37 0.435 3.103 -9.233 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.358 4.227 -10.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.346 2.250 -11.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 1.192 3.599 -12.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.960 2.510 -11.003 1.00 0.00 H new ATOM 445 N SER A 38 -2.251 5.211 -6.236 1.00 0.00 N ATOM 446 CA SER A 38 -3.626 5.500 -6.604 1.00 0.00 C ATOM 447 C SER A 38 -4.462 5.981 -5.398 1.00 0.00 C ATOM 448 O SER A 38 -5.691 6.018 -5.465 1.00 0.00 O ATOM 449 CB SER A 38 -4.259 4.274 -7.266 1.00 0.00 C ATOM 450 OG SER A 38 -3.501 3.858 -8.402 1.00 0.00 O ATOM 0 H SER A 38 -2.118 4.332 -5.736 1.00 0.00 H new ATOM 0 HA SER A 38 -3.616 6.321 -7.321 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.319 3.458 -6.546 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.279 4.507 -7.570 1.00 0.00 H new ATOM 0 HG SER A 38 -3.924 3.072 -8.807 1.00 0.00 H new ATOM 456 N TYR A 39 -3.773 6.353 -4.305 1.00 0.00 N ATOM 457 CA TYR A 39 -4.407 6.925 -3.087 1.00 0.00 C ATOM 458 C TYR A 39 -5.343 5.933 -2.364 1.00 0.00 C ATOM 459 O TYR A 39 -6.333 6.337 -1.737 1.00 0.00 O ATOM 460 CB TYR A 39 -5.170 8.230 -3.408 1.00 0.00 C ATOM 461 CG TYR A 39 -4.314 9.347 -3.965 1.00 0.00 C ATOM 462 CD1 TYR A 39 -3.508 10.110 -3.133 1.00 0.00 C ATOM 463 CD2 TYR A 39 -4.320 9.641 -5.320 1.00 0.00 C ATOM 464 CE1 TYR A 39 -2.732 11.134 -3.635 1.00 0.00 C ATOM 465 CE2 TYR A 39 -3.550 10.664 -5.830 1.00 0.00 C ATOM 466 CZ TYR A 39 -2.758 11.406 -4.985 1.00 0.00 C ATOM 467 OH TYR A 39 -1.991 12.433 -5.495 1.00 0.00 O ATOM 0 H TYR A 39 -2.759 6.269 -4.233 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.585 7.148 -2.406 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -5.960 8.005 -4.125 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -5.656 8.583 -2.498 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.488 9.899 -2.074 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -4.938 9.059 -5.987 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -2.109 11.718 -2.974 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -3.568 10.882 -6.888 1.00 0.00 H new ATOM 0 HH TYR A 39 -2.124 12.490 -6.464 1.00 0.00 H new ATOM 477 N ASN A 40 -5.014 4.665 -2.405 1.00 0.00 N ATOM 478 CA ASN A 40 -5.809 3.666 -1.703 1.00 0.00 C ATOM 479 C ASN A 40 -5.133 3.305 -0.412 1.00 0.00 C ATOM 480 O ASN A 40 -3.922 3.537 -0.235 1.00 0.00 O ATOM 481 CB ASN A 40 -6.067 2.382 -2.512 1.00 0.00 C ATOM 482 CG ASN A 40 -6.806 2.607 -3.801 1.00 0.00 C ATOM 483 OD1 ASN A 40 -8.037 2.660 -3.817 1.00 0.00 O ATOM 484 ND2 ASN A 40 -6.093 2.652 -4.897 1.00 0.00 N ATOM 0 H ASN A 40 -4.209 4.294 -2.910 1.00 0.00 H new ATOM 0 HA ASN A 40 -6.783 4.123 -1.530 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.112 1.906 -2.732 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.636 1.686 -1.896 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -6.555 2.734 -5.803 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -5.075 2.606 -4.846 1.00 0.00 H new ATOM 491 N SER A 41 -5.883 2.729 0.463 1.00 0.00 N ATOM 492 CA SER A 41 -5.432 2.377 1.761 1.00 0.00 C ATOM 493 C SER A 41 -5.039 0.909 1.831 1.00 0.00 C ATOM 494 O SER A 41 -5.599 0.069 1.115 1.00 0.00 O ATOM 495 CB SER A 41 -6.578 2.652 2.707 1.00 0.00 C ATOM 496 OG SER A 41 -7.804 2.149 2.158 1.00 0.00 O ATOM 0 H SER A 41 -6.857 2.483 0.287 1.00 0.00 H new ATOM 0 HA SER A 41 -4.547 2.956 2.024 1.00 0.00 H new ATOM 0 HB2 SER A 41 -6.384 2.183 3.672 1.00 0.00 H new ATOM 0 HB3 SER A 41 -6.663 3.724 2.885 1.00 0.00 H new ATOM 0 HG SER A 41 -8.540 2.331 2.779 1.00 0.00 H new ATOM 502 N CYS A 42 -4.082 0.593 2.675 1.00 0.00 N ATOM 503 CA CYS A 42 -3.746 -0.782 2.906 1.00 0.00 C ATOM 504 C CYS A 42 -4.533 -1.326 4.049 1.00 0.00 C ATOM 505 O CYS A 42 -4.032 -1.519 5.155 1.00 0.00 O ATOM 506 CB CYS A 42 -2.254 -1.061 3.048 1.00 0.00 C ATOM 507 SG CYS A 42 -1.371 -1.066 1.485 1.00 0.00 S ATOM 0 H CYS A 42 -3.531 1.267 3.206 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.027 -1.316 1.998 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.813 -0.309 3.702 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.118 -2.027 3.535 1.00 0.00 H new ATOM 0 HG CYS A 42 -2.218 -0.937 0.508 1.00 0.00 H new ATOM 512 N ALA A 43 -5.784 -1.461 3.791 1.00 0.00 N ATOM 513 CA ALA A 43 -6.717 -2.045 4.688 1.00 0.00 C ATOM 514 C ALA A 43 -7.457 -3.074 3.896 1.00 0.00 C ATOM 515 O ALA A 43 -8.201 -2.728 2.969 1.00 0.00 O ATOM 516 CB ALA A 43 -7.665 -0.991 5.246 1.00 0.00 C ATOM 0 H ALA A 43 -6.204 -1.155 2.913 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.219 -2.493 5.548 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.370 -1.462 5.931 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.092 -0.233 5.780 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -8.211 -0.523 4.427 1.00 0.00 H new ATOM 522 N GLY A 44 -7.192 -4.314 4.181 1.00 0.00 N ATOM 523 CA GLY A 44 -7.773 -5.387 3.423 1.00 0.00 C ATOM 524 C GLY A 44 -6.767 -5.965 2.445 1.00 0.00 C ATOM 525 O GLY A 44 -7.102 -6.796 1.598 1.00 0.00 O ATOM 0 H GLY A 44 -6.574 -4.611 4.936 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.120 -6.169 4.099 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.646 -5.024 2.881 1.00 0.00 H new ATOM 529 N CYS A 45 -5.535 -5.525 2.564 1.00 0.00 N ATOM 530 CA CYS A 45 -4.470 -5.985 1.714 1.00 0.00 C ATOM 531 C CYS A 45 -3.733 -7.112 2.403 1.00 0.00 C ATOM 532 O CYS A 45 -3.747 -7.228 3.624 1.00 0.00 O ATOM 533 CB CYS A 45 -3.477 -4.857 1.407 1.00 0.00 C ATOM 534 SG CYS A 45 -4.171 -3.437 0.552 1.00 0.00 S ATOM 0 H CYS A 45 -5.246 -4.835 3.257 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.907 -6.329 0.776 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.037 -4.517 2.345 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.666 -5.263 0.803 1.00 0.00 H new ATOM 0 HG CYS A 45 -5.246 -3.042 1.168 1.00 0.00 H new ATOM 539 N HIS A 46 -3.079 -7.931 1.633 1.00 0.00 N ATOM 540 CA HIS A 46 -2.316 -9.047 2.177 1.00 0.00 C ATOM 541 C HIS A 46 -0.843 -8.769 2.044 1.00 0.00 C ATOM 542 O HIS A 46 -0.023 -9.669 1.989 1.00 0.00 O ATOM 543 CB HIS A 46 -2.711 -10.374 1.510 1.00 0.00 C ATOM 544 CG HIS A 46 -3.998 -10.947 2.039 1.00 0.00 C ATOM 545 ND1 HIS A 46 -4.202 -12.289 2.221 1.00 0.00 N ATOM 546 CD2 HIS A 46 -5.147 -10.344 2.430 1.00 0.00 C ATOM 547 CE1 HIS A 46 -5.412 -12.492 2.701 1.00 0.00 C ATOM 548 NE2 HIS A 46 -6.004 -11.326 2.837 1.00 0.00 N ATOM 0 H HIS A 46 -3.051 -7.857 0.616 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.550 -9.150 3.236 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -2.805 -10.218 0.435 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -1.911 -11.099 1.658 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -5.348 -9.283 2.421 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -5.844 -13.452 2.942 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -6.950 -11.179 3.189 1.00 0.00 H new ATOM 557 N CYS A 47 -0.530 -7.503 2.040 1.00 0.00 N ATOM 558 CA CYS A 47 0.819 -7.043 1.939 1.00 0.00 C ATOM 559 C CYS A 47 1.599 -7.292 3.214 1.00 0.00 C ATOM 560 O CYS A 47 1.138 -6.993 4.326 1.00 0.00 O ATOM 561 CB CYS A 47 0.863 -5.574 1.549 1.00 0.00 C ATOM 562 SG CYS A 47 -0.192 -4.494 2.546 1.00 0.00 S ATOM 0 H CYS A 47 -1.219 -6.754 2.108 1.00 0.00 H new ATOM 0 HA CYS A 47 1.301 -7.620 1.150 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.892 -5.223 1.624 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.570 -5.481 0.503 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.432 -3.397 1.891 1.00 0.00 H new ATOM 567 N VAL A 48 2.754 -7.847 3.031 1.00 0.00 N ATOM 568 CA VAL A 48 3.672 -8.165 4.099 1.00 0.00 C ATOM 569 C VAL A 48 4.790 -7.137 4.071 1.00 0.00 C ATOM 570 O VAL A 48 5.412 -6.922 3.022 1.00 0.00 O ATOM 571 CB VAL A 48 4.273 -9.595 3.924 1.00 0.00 C ATOM 572 CG1 VAL A 48 5.236 -9.938 5.056 1.00 0.00 C ATOM 573 CG2 VAL A 48 3.164 -10.638 3.843 1.00 0.00 C ATOM 0 H VAL A 48 3.104 -8.103 2.108 1.00 0.00 H new ATOM 0 HA VAL A 48 3.141 -8.144 5.051 1.00 0.00 H new ATOM 0 HB VAL A 48 4.834 -9.603 2.990 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.636 -10.940 4.902 1.00 0.00 H new ATOM 0 HG12 VAL A 48 6.055 -9.219 5.068 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.707 -9.900 6.008 1.00 0.00 H new ATOM 0 HG21 VAL A 48 3.604 -11.628 3.721 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.574 -10.613 4.759 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.521 -10.419 2.991 1.00 0.00 H new ATOM 583 N GLY A 49 5.033 -6.500 5.196 1.00 0.00 N ATOM 584 CA GLY A 49 6.025 -5.457 5.246 1.00 0.00 C ATOM 585 C GLY A 49 5.491 -4.212 4.591 1.00 0.00 C ATOM 586 O GLY A 49 6.119 -3.624 3.702 1.00 0.00 O ATOM 0 H GLY A 49 4.560 -6.686 6.080 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.293 -5.247 6.281 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.934 -5.783 4.741 1.00 0.00 H new ATOM 590 N CYS A 50 4.326 -3.817 5.016 1.00 0.00 N ATOM 591 CA CYS A 50 3.653 -2.708 4.458 1.00 0.00 C ATOM 592 C CYS A 50 3.975 -1.448 5.202 1.00 0.00 C ATOM 593 O CYS A 50 3.836 -1.382 6.416 1.00 0.00 O ATOM 594 CB CYS A 50 2.142 -2.934 4.500 1.00 0.00 C ATOM 595 SG CYS A 50 1.166 -1.444 4.185 1.00 0.00 S ATOM 0 H CYS A 50 3.818 -4.273 5.774 1.00 0.00 H new ATOM 0 HA CYS A 50 3.987 -2.604 3.426 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.878 -3.692 3.762 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.872 -3.333 5.478 1.00 0.00 H new ATOM 0 HG CYS A 50 0.379 -1.647 3.171 1.00 0.00 H new ATOM 600 N LYS A 51 4.458 -0.484 4.498 1.00 0.00 N ATOM 601 CA LYS A 51 4.547 0.833 5.023 1.00 0.00 C ATOM 602 C LYS A 51 3.775 1.689 4.083 1.00 0.00 C ATOM 603 O LYS A 51 4.266 2.060 3.031 1.00 0.00 O ATOM 604 CB LYS A 51 5.997 1.320 5.108 1.00 0.00 C ATOM 605 CG LYS A 51 6.867 0.556 6.088 1.00 0.00 C ATOM 606 CD LYS A 51 6.392 0.737 7.517 1.00 0.00 C ATOM 607 CE LYS A 51 7.298 0.005 8.479 1.00 0.00 C ATOM 608 NZ LYS A 51 6.920 0.232 9.886 1.00 0.00 N ATOM 0 H LYS A 51 4.802 -0.586 3.543 1.00 0.00 H new ATOM 0 HA LYS A 51 4.155 0.869 6.039 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.446 1.255 4.117 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.996 2.373 5.389 1.00 0.00 H new ATOM 0 HG2 LYS A 51 6.859 -0.504 5.833 1.00 0.00 H new ATOM 0 HG3 LYS A 51 7.899 0.897 6.001 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.370 1.798 7.766 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.372 0.365 7.616 1.00 0.00 H new ATOM 0 HE2 LYS A 51 7.265 -1.063 8.264 1.00 0.00 H new ATOM 0 HE3 LYS A 51 8.327 0.330 8.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 7.569 -0.290 10.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 6.976 1.248 10.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.948 -0.102 10.042 1.00 0.00 H new ATOM 622 N ASN A 52 2.542 1.890 4.392 1.00 0.00 N ATOM 623 CA ASN A 52 1.717 2.719 3.584 1.00 0.00 C ATOM 624 C ASN A 52 1.389 3.971 4.362 1.00 0.00 C ATOM 625 O ASN A 52 0.796 3.886 5.437 1.00 0.00 O ATOM 626 CB ASN A 52 0.417 2.015 3.183 1.00 0.00 C ATOM 627 CG ASN A 52 -0.286 2.706 2.014 1.00 0.00 C ATOM 628 OD1 ASN A 52 -0.071 3.872 1.731 1.00 0.00 O ATOM 629 ND2 ASN A 52 -1.152 2.006 1.354 1.00 0.00 N ATOM 0 H ASN A 52 2.079 1.488 5.207 1.00 0.00 H new ATOM 0 HA ASN A 52 2.258 2.957 2.668 1.00 0.00 H new ATOM 0 HB2 ASN A 52 0.636 0.982 2.912 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.255 1.984 4.040 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.668 2.429 0.582 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -1.318 1.032 1.605 1.00 0.00 H new ATOM 636 N PRO A 53 1.790 5.138 3.866 1.00 0.00 N ATOM 637 CA PRO A 53 1.431 6.409 4.488 1.00 0.00 C ATOM 638 C PRO A 53 -0.058 6.724 4.283 1.00 0.00 C ATOM 639 O PRO A 53 -0.624 7.609 4.935 1.00 0.00 O ATOM 640 CB PRO A 53 2.310 7.434 3.761 1.00 0.00 C ATOM 641 CG PRO A 53 2.675 6.792 2.467 1.00 0.00 C ATOM 642 CD PRO A 53 2.675 5.310 2.702 1.00 0.00 C ATOM 0 HA PRO A 53 1.588 6.406 5.567 1.00 0.00 H new ATOM 0 HB2 PRO A 53 1.772 8.368 3.599 1.00 0.00 H new ATOM 0 HB3 PRO A 53 3.198 7.675 4.345 1.00 0.00 H new ATOM 0 HG2 PRO A 53 1.961 7.060 1.688 1.00 0.00 H new ATOM 0 HG3 PRO A 53 3.655 7.130 2.131 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.303 4.767 1.833 1.00 0.00 H new ATOM 0 HD3 PRO A 53 3.679 4.937 2.905 1.00 0.00 H new ATOM 650 N HIS A 54 -0.684 5.979 3.385 1.00 0.00 N ATOM 651 CA HIS A 54 -2.079 6.140 3.079 1.00 0.00 C ATOM 652 C HIS A 54 -2.891 5.148 3.875 1.00 0.00 C ATOM 653 O HIS A 54 -2.979 3.953 3.537 1.00 0.00 O ATOM 654 CB HIS A 54 -2.388 5.956 1.577 1.00 0.00 C ATOM 655 CG HIS A 54 -1.674 6.893 0.655 1.00 0.00 C ATOM 656 ND1 HIS A 54 -2.247 8.022 0.135 1.00 0.00 N ATOM 657 CD2 HIS A 54 -0.429 6.839 0.136 1.00 0.00 C ATOM 658 CE1 HIS A 54 -1.394 8.618 -0.662 1.00 0.00 C ATOM 659 NE2 HIS A 54 -0.286 7.924 -0.681 1.00 0.00 N ATOM 0 H HIS A 54 -0.226 5.242 2.849 1.00 0.00 H new ATOM 0 HA HIS A 54 -2.346 7.162 3.346 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -2.137 4.934 1.294 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -3.461 6.074 1.427 1.00 0.00 H new ATOM 0 HD2 HIS A 54 0.314 6.080 0.330 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -1.576 9.530 -1.211 1.00 0.00 H new ATOM 0 HE2 HIS A 54 0.549 8.155 -1.219 1.00 0.00 H new