USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=18 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 38 SER OG : rot -29:sc= 0.194 USER MOD Set 1.2: A 40 ASN : amide:sc= 0 X(o=0.19,f=0.18) USER MOD Set 2.1: A 14 CYS SG : rot -39:sc= 1.93 USER MOD Set 2.2: A 16 CYS SG : rot 101:sc= 0.0359 USER MOD Set 2.3: A 28 CYS SG : rot -152:sc= -7.58! USER MOD Set 2.4: A 33 CYS SG : rot 132:sc= -0.744 USER MOD Set 2.5: A 35 CYS SG : rot 115:sc= 0.741 USER MOD Set 2.6: A 42 CYS SG : rot -26:sc= 1.85 USER MOD Set 2.7: A 45 CYS SG : rot 167:sc= -1.35 USER MOD Set 2.8: A 47 CYS SG : rot -134:sc= 0.546 USER MOD Set 2.9: A 50 CYS SG : rot 156:sc= 0.203 USER MOD Set 2.10: A 52 ASN : amide:sc= 1.52 K(o=-2.9,f=-15!) USER MOD Set 2.11: A 54 HIS : no HD1:sc= -0.0315 K(o=-2.9,f=-4) USER MOD Single : A 13 LYS NZ :NH3+ 175:sc=-0.000254 (180deg=-0.0339) USER MOD Single : A 26 THR OG1 : rot 31:sc= 0.575 USER MOD Single : A 27 THR OG1 : rot -152:sc= -1.94! USER MOD Single : A 30 ASN : amide:sc= 1.23 K(o=1.2,f=-4.7!) USER MOD Single : A 31 SER OG : rot 180:sc= 0.00114 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 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0.111 USER MOD Single : A 46 HIS : no HD1:sc= -0.0787 X(o=-0.079,f=-0.017) USER MOD Single : A 51 LYS NZ :NH3+ -169:sc= -0.0044 (180deg=-0.149) USER MOD ----------------------------------------------------------------- ATOM 64 N PRO A 12 -7.936 -0.850 -3.226 1.00 0.00 N ATOM 65 CA PRO A 12 -7.123 -1.728 -4.043 1.00 0.00 C ATOM 66 C PRO A 12 -6.335 -2.655 -3.127 1.00 0.00 C ATOM 67 O PRO A 12 -5.923 -2.256 -2.032 1.00 0.00 O ATOM 68 CB PRO A 12 -6.162 -0.781 -4.785 1.00 0.00 C ATOM 69 CG PRO A 12 -6.706 0.589 -4.564 1.00 0.00 C ATOM 70 CD PRO A 12 -7.459 0.529 -3.268 1.00 0.00 C ATOM 0 HA PRO A 12 -7.706 -2.343 -4.729 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.147 -0.868 -4.397 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.118 -1.019 -5.848 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.903 1.325 -4.515 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.361 0.886 -5.383 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.817 0.760 -2.418 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.284 1.242 -3.247 1.00 0.00 H new ATOM 78 N LYS A 13 -6.137 -3.860 -3.534 1.00 0.00 N ATOM 79 CA LYS A 13 -5.459 -4.805 -2.693 1.00 0.00 C ATOM 80 C LYS A 13 -4.096 -5.081 -3.283 1.00 0.00 C ATOM 81 O LYS A 13 -3.969 -5.292 -4.488 1.00 0.00 O ATOM 82 CB LYS A 13 -6.278 -6.104 -2.557 1.00 0.00 C ATOM 83 CG LYS A 13 -7.759 -5.879 -2.219 1.00 0.00 C ATOM 84 CD LYS A 13 -7.938 -5.182 -0.879 1.00 0.00 C ATOM 85 CE LYS A 13 -9.397 -4.846 -0.594 1.00 0.00 C ATOM 86 NZ LYS A 13 -10.280 -6.032 -0.597 1.00 0.00 N ATOM 0 H LYS A 13 -6.431 -4.222 -4.441 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.345 -4.391 -1.691 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.210 -6.663 -3.490 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.829 -6.724 -1.781 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.223 -5.281 -3.003 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.277 -6.838 -2.201 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.553 -5.821 -0.085 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.347 -4.266 -0.866 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.467 -4.352 0.375 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.752 -4.135 -1.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.240 -5.750 -0.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.306 -6.443 -1.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.915 -6.738 0.074 1.00 0.00 H new ATOM 100 N CYS A 14 -3.084 -5.052 -2.461 1.00 0.00 N ATOM 101 CA CYS A 14 -1.738 -5.283 -2.923 1.00 0.00 C ATOM 102 C CYS A 14 -1.125 -6.473 -2.213 1.00 0.00 C ATOM 103 O CYS A 14 -1.598 -6.878 -1.142 1.00 0.00 O ATOM 104 CB CYS A 14 -0.879 -4.029 -2.754 1.00 0.00 C ATOM 105 SG CYS A 14 -0.829 -3.376 -1.079 1.00 0.00 S ATOM 0 H CYS A 14 -3.164 -4.870 -1.461 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.777 -5.514 -3.988 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.139 -4.256 -3.072 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.256 -3.254 -3.421 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.007 -3.476 -0.539 1.00 0.00 H new ATOM 110 N ARG A 15 -0.081 -7.013 -2.802 1.00 0.00 N ATOM 111 CA ARG A 15 0.607 -8.208 -2.315 1.00 0.00 C ATOM 112 C ARG A 15 2.087 -7.897 -2.172 1.00 0.00 C ATOM 113 O ARG A 15 2.962 -8.763 -2.372 1.00 0.00 O ATOM 114 CB ARG A 15 0.392 -9.355 -3.308 1.00 0.00 C ATOM 115 CG ARG A 15 -1.061 -9.781 -3.428 1.00 0.00 C ATOM 116 CD ARG A 15 -1.261 -10.826 -4.497 1.00 0.00 C ATOM 117 NE ARG A 15 -2.665 -11.253 -4.577 1.00 0.00 N ATOM 118 CZ ARG A 15 -3.119 -12.249 -5.341 1.00 0.00 C ATOM 119 NH1 ARG A 15 -2.286 -12.906 -6.142 1.00 0.00 N ATOM 120 NH2 ARG A 15 -4.405 -12.577 -5.308 1.00 0.00 N ATOM 0 H ARG A 15 0.330 -6.631 -3.654 1.00 0.00 H new ATOM 0 HA ARG A 15 0.209 -8.507 -1.345 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.756 -9.050 -4.289 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.990 -10.212 -2.998 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.403 -10.173 -2.470 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.676 -8.910 -3.654 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.946 -10.427 -5.461 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.629 -11.689 -4.287 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.344 -10.750 -4.005 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.299 -12.649 -6.173 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.633 -13.667 -6.726 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.046 -12.068 -4.699 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.752 -13.338 -5.892 1.00 0.00 H new ATOM 134 N CYS A 16 2.341 -6.654 -1.803 1.00 0.00 N ATOM 135 CA CYS A 16 3.680 -6.119 -1.615 1.00 0.00 C ATOM 136 C CYS A 16 4.462 -6.927 -0.593 1.00 0.00 C ATOM 137 O CYS A 16 3.967 -7.216 0.513 1.00 0.00 O ATOM 138 CB CYS A 16 3.611 -4.662 -1.159 1.00 0.00 C ATOM 139 SG CYS A 16 2.716 -3.570 -2.272 1.00 0.00 S ATOM 0 H CYS A 16 1.605 -5.972 -1.621 1.00 0.00 H new ATOM 0 HA CYS A 16 4.194 -6.180 -2.574 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.139 -4.624 -0.177 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.626 -4.284 -1.039 1.00 0.00 H new ATOM 0 HG CYS A 16 1.520 -3.362 -1.807 1.00 0.00 H new ATOM 144 N GLY A 17 5.646 -7.315 -0.971 1.00 0.00 N ATOM 145 CA GLY A 17 6.500 -8.042 -0.083 1.00 0.00 C ATOM 146 C GLY A 17 6.614 -9.486 -0.473 1.00 0.00 C ATOM 147 O GLY A 17 7.664 -10.101 -0.308 1.00 0.00 O ATOM 0 H GLY A 17 6.042 -7.138 -1.894 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.491 -7.588 -0.079 1.00 0.00 H new ATOM 0 HA3 GLY A 17 6.113 -7.970 0.933 1.00 0.00 H new ATOM 257 N THR A 26 9.996 -0.687 1.826 1.00 0.00 N ATOM 258 CA THR A 26 9.285 0.444 1.263 1.00 0.00 C ATOM 259 C THR A 26 8.147 -0.109 0.372 1.00 0.00 C ATOM 260 O THR A 26 7.762 0.493 -0.635 1.00 0.00 O ATOM 261 CB THR A 26 10.275 1.261 0.406 1.00 0.00 C ATOM 262 OG1 THR A 26 11.543 1.303 1.078 1.00 0.00 O ATOM 263 CG2 THR A 26 9.781 2.683 0.224 1.00 0.00 C ATOM 0 HA THR A 26 8.869 1.082 2.042 1.00 0.00 H new ATOM 0 HB THR A 26 10.366 0.787 -0.571 1.00 0.00 H new ATOM 0 HG1 THR A 26 11.668 0.478 1.592 1.00 0.00 H new ATOM 0 HG21 THR A 26 10.494 3.241 -0.383 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.812 2.670 -0.274 1.00 0.00 H new ATOM 0 HG23 THR A 26 9.682 3.161 1.198 1.00 0.00 H new ATOM 271 N THR A 27 7.601 -1.222 0.818 1.00 0.00 N ATOM 272 CA THR A 27 6.597 -2.023 0.130 1.00 0.00 C ATOM 273 C THR A 27 5.455 -1.205 -0.460 1.00 0.00 C ATOM 274 O THR A 27 5.254 -1.162 -1.651 1.00 0.00 O ATOM 275 CB THR A 27 6.013 -2.986 1.157 1.00 0.00 C ATOM 276 OG1 THR A 27 6.007 -2.318 2.443 1.00 0.00 O ATOM 277 CG2 THR A 27 6.781 -4.284 1.239 1.00 0.00 C ATOM 0 H THR A 27 7.858 -1.618 1.722 1.00 0.00 H new ATOM 0 HA THR A 27 7.086 -2.524 -0.706 1.00 0.00 H new ATOM 0 HB THR A 27 5.001 -3.252 0.852 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.068 -2.985 3.158 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.322 -4.932 1.986 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.763 -4.779 0.268 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.813 -4.079 1.522 1.00 0.00 H new ATOM 285 N CYS A 28 4.716 -0.602 0.390 1.00 0.00 N ATOM 286 CA CYS A 28 3.587 0.177 -0.006 1.00 0.00 C ATOM 287 C CYS A 28 3.904 1.630 -0.297 1.00 0.00 C ATOM 288 O CYS A 28 3.038 2.384 -0.688 1.00 0.00 O ATOM 289 CB CYS A 28 2.444 -0.027 0.940 1.00 0.00 C ATOM 290 SG CYS A 28 1.886 -1.745 0.926 1.00 0.00 S ATOM 0 H CYS A 28 4.872 -0.630 1.398 1.00 0.00 H new ATOM 0 HA CYS A 28 3.266 -0.198 -0.978 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.749 0.251 1.949 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.618 0.629 0.664 1.00 0.00 H new ATOM 0 HG CYS A 28 0.624 -1.794 1.236 1.00 0.00 H new ATOM 295 N ARG A 29 5.133 2.027 -0.077 1.00 0.00 N ATOM 296 CA ARG A 29 5.502 3.417 -0.240 1.00 0.00 C ATOM 297 C ARG A 29 6.372 3.606 -1.495 1.00 0.00 C ATOM 298 O ARG A 29 7.195 4.536 -1.589 1.00 0.00 O ATOM 299 CB ARG A 29 6.205 3.929 1.027 1.00 0.00 C ATOM 300 CG ARG A 29 6.215 5.446 1.142 1.00 0.00 C ATOM 301 CD ARG A 29 6.799 5.916 2.463 1.00 0.00 C ATOM 302 NE ARG A 29 6.721 7.379 2.594 1.00 0.00 N ATOM 303 CZ ARG A 29 6.784 8.057 3.750 1.00 0.00 C ATOM 304 NH1 ARG A 29 7.010 7.419 4.891 1.00 0.00 N ATOM 305 NH2 ARG A 29 6.646 9.377 3.749 1.00 0.00 N ATOM 0 H ARG A 29 5.894 1.413 0.214 1.00 0.00 H new ATOM 0 HA ARG A 29 4.599 4.010 -0.383 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.710 3.509 1.903 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.232 3.565 1.036 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.794 5.867 0.320 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.197 5.823 1.042 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.263 5.446 3.287 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.839 5.597 2.537 1.00 0.00 H new ATOM 0 HE ARG A 29 6.610 7.921 1.737 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.137 6.407 4.893 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.057 7.941 5.766 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.493 9.873 2.871 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.693 9.895 4.626 1.00 0.00 H new ATOM 319 N ASN A 30 6.174 2.756 -2.470 1.00 0.00 N ATOM 320 CA ASN A 30 6.884 2.889 -3.726 1.00 0.00 C ATOM 321 C ASN A 30 5.889 2.876 -4.864 1.00 0.00 C ATOM 322 O ASN A 30 4.725 2.507 -4.670 1.00 0.00 O ATOM 323 CB ASN A 30 7.991 1.822 -3.927 1.00 0.00 C ATOM 324 CG ASN A 30 7.480 0.440 -4.263 1.00 0.00 C ATOM 325 OD1 ASN A 30 7.324 0.095 -5.426 1.00 0.00 O ATOM 326 ND2 ASN A 30 7.256 -0.353 -3.279 1.00 0.00 N ATOM 0 H ASN A 30 5.531 1.966 -2.424 1.00 0.00 H new ATOM 0 HA ASN A 30 7.410 3.844 -3.707 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.656 2.153 -4.725 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.589 1.763 -3.018 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.937 -1.306 -3.454 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.397 -0.030 -2.322 1.00 0.00 H new ATOM 333 N SER A 31 6.356 3.238 -6.033 1.00 0.00 N ATOM 334 CA SER A 31 5.533 3.424 -7.210 1.00 0.00 C ATOM 335 C SER A 31 4.832 2.143 -7.708 1.00 0.00 C ATOM 336 O SER A 31 3.891 2.224 -8.495 1.00 0.00 O ATOM 337 CB SER A 31 6.409 4.010 -8.306 1.00 0.00 C ATOM 338 OG SER A 31 7.097 5.156 -7.812 1.00 0.00 O ATOM 0 H SER A 31 7.346 3.417 -6.200 1.00 0.00 H new ATOM 0 HA SER A 31 4.721 4.099 -6.938 1.00 0.00 H new ATOM 0 HB2 SER A 31 7.126 3.264 -8.649 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.797 4.284 -9.166 1.00 0.00 H new ATOM 0 HG SER A 31 7.662 5.529 -8.521 1.00 0.00 H new ATOM 344 N ARG A 32 5.256 0.979 -7.253 1.00 0.00 N ATOM 345 CA ARG A 32 4.664 -0.259 -7.737 1.00 0.00 C ATOM 346 C ARG A 32 3.467 -0.684 -6.889 1.00 0.00 C ATOM 347 O ARG A 32 2.843 -1.710 -7.169 1.00 0.00 O ATOM 348 CB ARG A 32 5.700 -1.393 -7.788 1.00 0.00 C ATOM 349 CG ARG A 32 6.951 -1.086 -8.605 1.00 0.00 C ATOM 350 CD ARG A 32 6.655 -0.807 -10.076 1.00 0.00 C ATOM 351 NE ARG A 32 7.889 -0.471 -10.814 1.00 0.00 N ATOM 352 CZ ARG A 32 7.963 -0.118 -12.115 1.00 0.00 C ATOM 353 NH1 ARG A 32 6.879 -0.121 -12.883 1.00 0.00 N ATOM 354 NH2 ARG A 32 9.139 0.202 -12.646 1.00 0.00 N ATOM 0 H ARG A 32 5.996 0.862 -6.560 1.00 0.00 H new ATOM 0 HA ARG A 32 4.312 -0.063 -8.750 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.000 -1.637 -6.769 1.00 0.00 H new ATOM 0 HB3 ARG A 32 5.223 -2.282 -8.201 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.457 -0.223 -8.173 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.640 -1.928 -8.533 1.00 0.00 H new ATOM 0 HD2 ARG A 32 6.185 -1.681 -10.527 1.00 0.00 H new ATOM 0 HD3 ARG A 32 5.944 0.015 -10.157 1.00 0.00 H new ATOM 0 HE ARG A 32 8.765 -0.509 -10.293 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.977 -0.392 -12.491 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.949 0.148 -13.864 1.00 0.00 H new ATOM 0 HH21 ARG A 32 9.981 0.180 -12.071 1.00 0.00 H new ATOM 0 HH22 ARG A 32 9.199 0.469 -13.629 1.00 0.00 H new ATOM 368 N CYS A 33 3.148 0.079 -5.861 1.00 0.00 N ATOM 369 CA CYS A 33 2.018 -0.260 -5.013 1.00 0.00 C ATOM 370 C CYS A 33 0.744 0.428 -5.513 1.00 0.00 C ATOM 371 O CYS A 33 0.669 1.668 -5.548 1.00 0.00 O ATOM 372 CB CYS A 33 2.287 0.101 -3.546 1.00 0.00 C ATOM 373 SG CYS A 33 0.920 -0.298 -2.415 1.00 0.00 S ATOM 0 H CYS A 33 3.647 0.927 -5.594 1.00 0.00 H new ATOM 0 HA CYS A 33 1.875 -1.339 -5.067 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.183 -0.423 -3.213 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.499 1.168 -3.479 1.00 0.00 H new ATOM 0 HG CYS A 33 1.386 -0.922 -1.374 1.00 0.00 H new ATOM 378 N PRO A 34 -0.291 -0.366 -5.898 1.00 0.00 N ATOM 379 CA PRO A 34 -1.550 0.169 -6.430 1.00 0.00 C ATOM 380 C PRO A 34 -2.280 1.052 -5.422 1.00 0.00 C ATOM 381 O PRO A 34 -2.950 2.001 -5.799 1.00 0.00 O ATOM 382 CB PRO A 34 -2.384 -1.081 -6.767 1.00 0.00 C ATOM 383 CG PRO A 34 -1.752 -2.194 -6.003 1.00 0.00 C ATOM 384 CD PRO A 34 -0.294 -1.843 -5.868 1.00 0.00 C ATOM 0 HA PRO A 34 -1.376 0.811 -7.294 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.426 -0.948 -6.478 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.374 -1.284 -7.838 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.217 -2.306 -5.023 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.876 -3.143 -6.525 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.127 -2.226 -4.939 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.297 -2.262 -6.682 1.00 0.00 H new ATOM 392 N CYS A 35 -2.126 0.742 -4.136 1.00 0.00 N ATOM 393 CA CYS A 35 -2.734 1.542 -3.080 1.00 0.00 C ATOM 394 C CYS A 35 -2.137 2.918 -3.079 1.00 0.00 C ATOM 395 O CYS A 35 -2.837 3.900 -3.209 1.00 0.00 O ATOM 396 CB CYS A 35 -2.512 0.909 -1.714 1.00 0.00 C ATOM 397 SG CYS A 35 -3.341 -0.652 -1.473 1.00 0.00 S ATOM 0 H CYS A 35 -1.586 -0.057 -3.803 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.805 1.595 -3.274 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.442 0.764 -1.566 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.848 1.606 -0.947 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.458 -1.596 -1.339 1.00 0.00 H new ATOM 402 N TYR A 36 -0.832 2.952 -2.981 1.00 0.00 N ATOM 403 CA TYR A 36 -0.042 4.170 -2.934 1.00 0.00 C ATOM 404 C TYR A 36 -0.339 5.081 -4.117 1.00 0.00 C ATOM 405 O TYR A 36 -0.683 6.251 -3.940 1.00 0.00 O ATOM 406 CB TYR A 36 1.439 3.784 -2.935 1.00 0.00 C ATOM 407 CG TYR A 36 2.408 4.936 -2.990 1.00 0.00 C ATOM 408 CD1 TYR A 36 2.796 5.598 -1.839 1.00 0.00 C ATOM 409 CD2 TYR A 36 2.942 5.354 -4.205 1.00 0.00 C ATOM 410 CE1 TYR A 36 3.686 6.645 -1.889 1.00 0.00 C ATOM 411 CE2 TYR A 36 3.832 6.390 -4.273 1.00 0.00 C ATOM 412 CZ TYR A 36 4.207 7.042 -3.115 1.00 0.00 C ATOM 413 OH TYR A 36 5.117 8.077 -3.176 1.00 0.00 O ATOM 0 H TYR A 36 -0.265 2.106 -2.930 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.298 4.720 -2.029 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.645 3.201 -2.038 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.626 3.133 -3.789 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.394 5.288 -0.886 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.647 4.850 -5.113 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.978 7.155 -0.983 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.239 6.696 -5.226 1.00 0.00 H new ATOM 0 HH TYR A 36 5.381 8.226 -4.108 1.00 0.00 H new ATOM 423 N LYS A 37 -0.255 4.521 -5.303 1.00 0.00 N ATOM 424 CA LYS A 37 -0.386 5.283 -6.526 1.00 0.00 C ATOM 425 C LYS A 37 -1.839 5.769 -6.737 1.00 0.00 C ATOM 426 O LYS A 37 -2.075 6.799 -7.375 1.00 0.00 O ATOM 427 CB LYS A 37 0.094 4.431 -7.693 1.00 0.00 C ATOM 428 CG LYS A 37 0.408 5.212 -8.945 1.00 0.00 C ATOM 429 CD LYS A 37 0.865 4.281 -10.053 1.00 0.00 C ATOM 430 CE LYS A 37 1.210 5.040 -11.315 1.00 0.00 C ATOM 431 NZ LYS A 37 1.644 4.131 -12.400 1.00 0.00 N ATOM 0 H LYS A 37 -0.094 3.524 -5.448 1.00 0.00 H new ATOM 0 HA LYS A 37 0.233 6.178 -6.459 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.986 3.885 -7.386 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.670 3.689 -7.924 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.475 5.764 -9.267 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.185 5.947 -8.736 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.735 3.717 -9.718 1.00 0.00 H new ATOM 0 HD3 LYS A 37 0.079 3.557 -10.267 1.00 0.00 H new ATOM 0 HE2 LYS A 37 0.342 5.612 -11.644 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.003 5.758 -11.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.872 4.687 -13.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.487 3.604 -12.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.878 3.462 -12.620 1.00 0.00 H new ATOM 445 N SER A 38 -2.793 5.039 -6.175 1.00 0.00 N ATOM 446 CA SER A 38 -4.201 5.404 -6.261 1.00 0.00 C ATOM 447 C SER A 38 -4.598 6.216 -5.008 1.00 0.00 C ATOM 448 O SER A 38 -5.749 6.616 -4.841 1.00 0.00 O ATOM 449 CB SER A 38 -5.058 4.127 -6.401 1.00 0.00 C ATOM 450 OG SER A 38 -6.435 4.399 -6.628 1.00 0.00 O ATOM 0 H SER A 38 -2.615 4.183 -5.650 1.00 0.00 H new ATOM 0 HA SER A 38 -4.375 6.026 -7.139 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.672 3.527 -7.225 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.957 3.528 -5.496 1.00 0.00 H new ATOM 0 HG SER A 38 -6.672 5.254 -6.212 1.00 0.00 H new ATOM 456 N TYR A 39 -3.613 6.448 -4.135 1.00 0.00 N ATOM 457 CA TYR A 39 -3.757 7.236 -2.907 1.00 0.00 C ATOM 458 C TYR A 39 -4.728 6.593 -1.904 1.00 0.00 C ATOM 459 O TYR A 39 -5.371 7.283 -1.117 1.00 0.00 O ATOM 460 CB TYR A 39 -4.152 8.692 -3.234 1.00 0.00 C ATOM 461 CG TYR A 39 -3.188 9.354 -4.189 1.00 0.00 C ATOM 462 CD1 TYR A 39 -1.900 9.678 -3.792 1.00 0.00 C ATOM 463 CD2 TYR A 39 -3.561 9.634 -5.492 1.00 0.00 C ATOM 464 CE1 TYR A 39 -1.013 10.255 -4.670 1.00 0.00 C ATOM 465 CE2 TYR A 39 -2.682 10.217 -6.374 1.00 0.00 C ATOM 466 CZ TYR A 39 -1.409 10.524 -5.958 1.00 0.00 C ATOM 467 OH TYR A 39 -0.525 11.096 -6.842 1.00 0.00 O ATOM 0 H TYR A 39 -2.669 6.084 -4.266 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.783 7.252 -2.418 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -5.153 8.705 -3.666 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.196 9.269 -2.310 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -1.589 9.474 -2.778 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -4.560 9.390 -5.822 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -0.010 10.496 -4.349 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -2.990 10.432 -7.387 1.00 0.00 H new ATOM 0 HH TYR A 39 -0.963 11.218 -7.710 1.00 0.00 H new ATOM 477 N ASN A 40 -4.756 5.280 -1.887 1.00 0.00 N ATOM 478 CA ASN A 40 -5.620 4.519 -0.983 1.00 0.00 C ATOM 479 C ASN A 40 -4.820 3.768 0.068 1.00 0.00 C ATOM 480 O ASN A 40 -3.591 3.617 -0.049 1.00 0.00 O ATOM 481 CB ASN A 40 -6.539 3.547 -1.737 1.00 0.00 C ATOM 482 CG ASN A 40 -7.776 4.209 -2.320 1.00 0.00 C ATOM 483 OD1 ASN A 40 -8.816 4.282 -1.664 1.00 0.00 O ATOM 484 ND2 ASN A 40 -7.693 4.673 -3.539 1.00 0.00 N ATOM 0 H ASN A 40 -4.182 4.698 -2.498 1.00 0.00 H new ATOM 0 HA ASN A 40 -6.247 5.254 -0.479 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.975 3.077 -2.543 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.848 2.752 -1.059 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -8.505 5.111 -3.974 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -6.817 4.597 -4.055 1.00 0.00 H new ATOM 491 N SER A 41 -5.508 3.315 1.080 1.00 0.00 N ATOM 492 CA SER A 41 -4.936 2.603 2.194 1.00 0.00 C ATOM 493 C SER A 41 -5.026 1.085 2.046 1.00 0.00 C ATOM 494 O SER A 41 -5.751 0.563 1.193 1.00 0.00 O ATOM 495 CB SER A 41 -5.624 3.095 3.446 1.00 0.00 C ATOM 496 OG SER A 41 -6.983 3.421 3.158 1.00 0.00 O ATOM 0 H SER A 41 -6.518 3.435 1.156 1.00 0.00 H new ATOM 0 HA SER A 41 -3.866 2.807 2.243 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.581 2.329 4.220 1.00 0.00 H new ATOM 0 HB3 SER A 41 -5.106 3.971 3.836 1.00 0.00 H new ATOM 0 HG SER A 41 -7.424 3.738 3.974 1.00 0.00 H new ATOM 502 N CYS A 42 -4.298 0.383 2.903 1.00 0.00 N ATOM 503 CA CYS A 42 -4.218 -1.048 2.860 1.00 0.00 C ATOM 504 C CYS A 42 -5.200 -1.697 3.782 1.00 0.00 C ATOM 505 O CYS A 42 -4.871 -2.096 4.900 1.00 0.00 O ATOM 506 CB CYS A 42 -2.812 -1.556 3.136 1.00 0.00 C ATOM 507 SG CYS A 42 -1.638 -1.170 1.852 1.00 0.00 S ATOM 0 H CYS A 42 -3.746 0.806 3.649 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.479 -1.331 1.840 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.461 -1.130 4.076 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.847 -2.637 3.269 1.00 0.00 H new ATOM 0 HG CYS A 42 -2.264 -1.022 0.722 1.00 0.00 H new ATOM 512 N ALA A 43 -6.405 -1.688 3.360 1.00 0.00 N ATOM 513 CA ALA A 43 -7.451 -2.415 4.041 1.00 0.00 C ATOM 514 C ALA A 43 -7.844 -3.633 3.214 1.00 0.00 C ATOM 515 O ALA A 43 -8.400 -3.498 2.129 1.00 0.00 O ATOM 516 CB ALA A 43 -8.653 -1.526 4.298 1.00 0.00 C ATOM 0 H ALA A 43 -6.715 -1.180 2.531 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.077 -2.747 5.009 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -9.426 -2.098 4.812 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.355 -0.681 4.918 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -9.044 -1.159 3.349 1.00 0.00 H new ATOM 522 N GLY A 44 -7.491 -4.810 3.700 1.00 0.00 N ATOM 523 CA GLY A 44 -7.846 -6.049 3.020 1.00 0.00 C ATOM 524 C GLY A 44 -6.757 -6.531 2.082 1.00 0.00 C ATOM 525 O GLY A 44 -6.980 -7.427 1.254 1.00 0.00 O ATOM 0 H GLY A 44 -6.960 -4.937 4.561 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.049 -6.821 3.762 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.766 -5.899 2.456 1.00 0.00 H new ATOM 529 N CYS A 45 -5.591 -5.948 2.205 1.00 0.00 N ATOM 530 CA CYS A 45 -4.469 -6.283 1.360 1.00 0.00 C ATOM 531 C CYS A 45 -3.756 -7.520 1.867 1.00 0.00 C ATOM 532 O CYS A 45 -3.969 -7.948 2.990 1.00 0.00 O ATOM 533 CB CYS A 45 -3.497 -5.118 1.280 1.00 0.00 C ATOM 534 SG CYS A 45 -4.200 -3.624 0.580 1.00 0.00 S ATOM 0 H CYS A 45 -5.391 -5.225 2.896 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.853 -6.493 0.362 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.127 -4.898 2.281 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.637 -5.417 0.681 1.00 0.00 H new ATOM 0 HG CYS A 45 -3.405 -2.621 0.809 1.00 0.00 H new ATOM 539 N HIS A 46 -2.888 -8.066 1.049 1.00 0.00 N ATOM 540 CA HIS A 46 -2.188 -9.293 1.393 1.00 0.00 C ATOM 541 C HIS A 46 -0.695 -8.963 1.538 1.00 0.00 C ATOM 542 O HIS A 46 0.158 -9.844 1.623 1.00 0.00 O ATOM 543 CB HIS A 46 -2.408 -10.309 0.261 1.00 0.00 C ATOM 544 CG HIS A 46 -2.285 -11.760 0.649 1.00 0.00 C ATOM 545 ND1 HIS A 46 -3.331 -12.639 0.539 1.00 0.00 N ATOM 546 CD2 HIS A 46 -1.245 -12.486 1.096 1.00 0.00 C ATOM 547 CE1 HIS A 46 -2.942 -13.831 0.906 1.00 0.00 C ATOM 548 NE2 HIS A 46 -1.683 -13.767 1.246 1.00 0.00 N ATOM 0 H HIS A 46 -2.645 -7.683 0.136 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.557 -9.716 2.327 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -3.401 -10.148 -0.159 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -1.689 -10.102 -0.532 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -0.249 -12.121 1.298 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -3.557 -14.718 0.925 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -1.118 -14.551 1.572 1.00 0.00 H new ATOM 557 N CYS A 47 -0.410 -7.680 1.571 1.00 0.00 N ATOM 558 CA CYS A 47 0.943 -7.182 1.662 1.00 0.00 C ATOM 559 C CYS A 47 1.530 -7.392 3.047 1.00 0.00 C ATOM 560 O CYS A 47 0.832 -7.258 4.067 1.00 0.00 O ATOM 561 CB CYS A 47 1.000 -5.714 1.246 1.00 0.00 C ATOM 562 SG CYS A 47 -0.199 -4.650 2.068 1.00 0.00 S ATOM 0 H CYS A 47 -1.118 -6.947 1.535 1.00 0.00 H new ATOM 0 HA CYS A 47 1.559 -7.756 0.970 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.001 -5.333 1.447 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.844 -5.650 0.169 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.773 -3.884 1.189 1.00 0.00 H new ATOM 567 N VAL A 48 2.800 -7.703 3.080 1.00 0.00 N ATOM 568 CA VAL A 48 3.483 -8.025 4.315 1.00 0.00 C ATOM 569 C VAL A 48 4.471 -6.926 4.647 1.00 0.00 C ATOM 570 O VAL A 48 5.333 -6.594 3.822 1.00 0.00 O ATOM 571 CB VAL A 48 4.240 -9.381 4.212 1.00 0.00 C ATOM 572 CG1 VAL A 48 4.840 -9.785 5.552 1.00 0.00 C ATOM 573 CG2 VAL A 48 3.335 -10.479 3.680 1.00 0.00 C ATOM 0 H VAL A 48 3.394 -7.741 2.252 1.00 0.00 H new ATOM 0 HA VAL A 48 2.734 -8.111 5.102 1.00 0.00 H new ATOM 0 HB VAL A 48 5.057 -9.242 3.504 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.362 -10.736 5.445 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.544 -9.020 5.881 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.045 -9.888 6.290 1.00 0.00 H new ATOM 0 HG21 VAL A 48 3.893 -11.413 3.620 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.485 -10.607 4.350 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.976 -10.206 2.688 1.00 0.00 H new ATOM 583 N GLY A 49 4.332 -6.366 5.845 1.00 0.00 N ATOM 584 CA GLY A 49 5.190 -5.295 6.296 1.00 0.00 C ATOM 585 C GLY A 49 5.078 -4.104 5.396 1.00 0.00 C ATOM 586 O GLY A 49 6.078 -3.639 4.833 1.00 0.00 O ATOM 0 H GLY A 49 3.622 -6.646 6.522 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.921 -5.013 7.314 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.224 -5.639 6.323 1.00 0.00 H new ATOM 590 N CYS A 50 3.868 -3.636 5.209 1.00 0.00 N ATOM 591 CA CYS A 50 3.655 -2.544 4.310 1.00 0.00 C ATOM 592 C CYS A 50 3.780 -1.211 5.008 1.00 0.00 C ATOM 593 O CYS A 50 3.246 -1.011 6.099 1.00 0.00 O ATOM 594 CB CYS A 50 2.303 -2.630 3.600 1.00 0.00 C ATOM 595 SG CYS A 50 0.857 -2.114 4.558 1.00 0.00 S ATOM 0 H CYS A 50 3.028 -3.994 5.665 1.00 0.00 H new ATOM 0 HA CYS A 50 4.439 -2.620 3.557 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.351 -2.019 2.698 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.150 -3.661 3.279 1.00 0.00 H new ATOM 0 HG CYS A 50 -0.094 -1.754 3.748 1.00 0.00 H new ATOM 600 N LYS A 51 4.526 -0.334 4.421 1.00 0.00 N ATOM 601 CA LYS A 51 4.579 1.020 4.882 1.00 0.00 C ATOM 602 C LYS A 51 3.818 1.868 3.908 1.00 0.00 C ATOM 603 O LYS A 51 4.331 2.223 2.860 1.00 0.00 O ATOM 604 CB LYS A 51 6.023 1.522 5.000 1.00 0.00 C ATOM 605 CG LYS A 51 6.851 0.812 6.053 1.00 0.00 C ATOM 606 CD LYS A 51 6.298 1.046 7.454 1.00 0.00 C ATOM 607 CE LYS A 51 7.127 0.336 8.506 1.00 0.00 C ATOM 608 NZ LYS A 51 7.090 -1.133 8.349 1.00 0.00 N ATOM 0 H LYS A 51 5.115 -0.531 3.612 1.00 0.00 H new ATOM 0 HA LYS A 51 4.138 1.079 5.877 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.514 1.409 4.033 1.00 0.00 H new ATOM 0 HB3 LYS A 51 6.006 2.588 5.227 1.00 0.00 H new ATOM 0 HG2 LYS A 51 6.869 -0.257 5.842 1.00 0.00 H new ATOM 0 HG3 LYS A 51 7.881 1.164 6.005 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.280 2.115 7.665 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.268 0.694 7.503 1.00 0.00 H new ATOM 0 HE2 LYS A 51 8.159 0.680 8.446 1.00 0.00 H new ATOM 0 HE3 LYS A 51 6.759 0.603 9.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 7.510 -1.582 9.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 6.104 -1.446 8.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 7.630 -1.405 7.503 1.00 0.00 H new ATOM 622 N ASN A 52 2.581 2.106 4.202 1.00 0.00 N ATOM 623 CA ASN A 52 1.762 2.929 3.361 1.00 0.00 C ATOM 624 C ASN A 52 1.504 4.220 4.097 1.00 0.00 C ATOM 625 O ASN A 52 0.982 4.192 5.216 1.00 0.00 O ATOM 626 CB ASN A 52 0.422 2.231 3.035 1.00 0.00 C ATOM 627 CG ASN A 52 -0.419 2.960 1.970 1.00 0.00 C ATOM 628 OD1 ASN A 52 -0.300 4.166 1.754 1.00 0.00 O ATOM 629 ND2 ASN A 52 -1.292 2.236 1.323 1.00 0.00 N ATOM 0 H ASN A 52 2.108 1.739 5.028 1.00 0.00 H new ATOM 0 HA ASN A 52 2.273 3.115 2.416 1.00 0.00 H new ATOM 0 HB2 ASN A 52 0.626 1.217 2.691 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.164 2.145 3.950 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.893 2.668 0.622 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -1.373 1.238 1.519 1.00 0.00 H new ATOM 636 N PRO A 53 1.921 5.365 3.525 1.00 0.00 N ATOM 637 CA PRO A 53 1.652 6.694 4.101 1.00 0.00 C ATOM 638 C PRO A 53 0.154 6.920 4.305 1.00 0.00 C ATOM 639 O PRO A 53 -0.275 7.605 5.242 1.00 0.00 O ATOM 640 CB PRO A 53 2.156 7.656 3.021 1.00 0.00 C ATOM 641 CG PRO A 53 3.179 6.888 2.274 1.00 0.00 C ATOM 642 CD PRO A 53 2.741 5.451 2.301 1.00 0.00 C ATOM 0 HA PRO A 53 2.126 6.822 5.074 1.00 0.00 H new ATOM 0 HB2 PRO A 53 1.345 7.975 2.366 1.00 0.00 H new ATOM 0 HB3 PRO A 53 2.582 8.557 3.462 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.262 7.249 1.249 1.00 0.00 H new ATOM 0 HG3 PRO A 53 4.161 7.002 2.733 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.165 5.190 1.413 1.00 0.00 H new ATOM 0 HD3 PRO A 53 3.593 4.772 2.340 1.00 0.00 H new ATOM 650 N HIS A 54 -0.628 6.313 3.444 1.00 0.00 N ATOM 651 CA HIS A 54 -2.061 6.462 3.469 1.00 0.00 C ATOM 652 C HIS A 54 -2.671 5.474 4.419 1.00 0.00 C ATOM 653 O HIS A 54 -2.807 4.296 4.108 1.00 0.00 O ATOM 654 CB HIS A 54 -2.685 6.264 2.090 1.00 0.00 C ATOM 655 CG HIS A 54 -2.185 7.190 1.048 1.00 0.00 C ATOM 656 ND1 HIS A 54 -2.791 8.371 0.747 1.00 0.00 N ATOM 657 CD2 HIS A 54 -1.129 7.090 0.223 1.00 0.00 C ATOM 658 CE1 HIS A 54 -2.145 8.963 -0.220 1.00 0.00 C ATOM 659 NE2 HIS A 54 -1.125 8.206 -0.563 1.00 0.00 N ATOM 0 H HIS A 54 -0.286 5.700 2.704 1.00 0.00 H new ATOM 0 HA HIS A 54 -2.266 7.481 3.798 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -2.501 5.240 1.766 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -3.765 6.382 2.174 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -0.417 6.279 0.188 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -2.404 9.913 -0.664 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -0.445 8.418 -1.294 1.00 0.00 H new