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= 1.99 USER MOD Set 1.2: A 16 CYS SG : rot 94:sc= 0.453 USER MOD Set 1.3: A 28 CYS SG : rot -93:sc= -8.06! USER MOD Set 1.4: A 33 CYS SG : rot 92:sc= -3.02! USER MOD Set 1.5: A 35 CYS SG : rot 121:sc= 0.39 USER MOD Set 1.6: A 42 CYS SG : rot -13:sc= 1.46 USER MOD Set 1.7: A 45 CYS SG : rot 50:sc= -4! USER MOD Set 1.8: A 47 CYS SG : rot -131:sc= -0.284 USER MOD Set 1.9: A 50 CYS SG : rot 159:sc= 0.227 USER MOD Set 1.10: A 52 ASN : amide:sc= 1.33 K(o=-9.6,f=-20!) USER MOD Set 1.11: A 54 HIS : no HD1:sc= -0.041 X(o=-9.6,f=-9.6) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -29:sc= 0.212 USER MOD Single : A 27 THR OG1 : rot -139:sc= -0.751 USER MOD Single : A 30 ASN : amide:sc= 0.717 K(o=0.72,f=-7.1!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 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 82:sc= 1.15 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -2.29 K(o=-2.3,f=-4.7!) USER MOD Single : A 41 SER OG : rot 180:sc= 0.0545 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=-0.0063) USER MOD Single : A 51 LYS NZ :NH3+ 163:sc= -0.046 (180deg=-0.3) USER MOD ----------------------------------------------------------------- ATOM 64 N PRO A 12 -8.790 -1.247 -4.583 1.00 0.00 N ATOM 65 CA PRO A 12 -7.591 -1.940 -5.052 1.00 0.00 C ATOM 66 C PRO A 12 -6.687 -2.353 -3.889 1.00 0.00 C ATOM 67 O PRO A 12 -6.509 -1.613 -2.911 1.00 0.00 O ATOM 68 CB PRO A 12 -6.887 -0.924 -5.941 1.00 0.00 C ATOM 69 CG PRO A 12 -7.948 0.055 -6.323 1.00 0.00 C ATOM 70 CD PRO A 12 -8.898 0.105 -5.163 1.00 0.00 C ATOM 0 HA PRO A 12 -7.838 -2.862 -5.578 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.070 -0.434 -5.411 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.455 -1.401 -6.821 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.520 1.038 -6.520 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.459 -0.258 -7.233 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.617 0.875 -4.445 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.916 0.325 -5.485 1.00 0.00 H new ATOM 78 N LYS A 13 -6.127 -3.525 -4.007 1.00 0.00 N ATOM 79 CA LYS A 13 -5.356 -4.140 -2.955 1.00 0.00 C ATOM 80 C LYS A 13 -4.067 -4.693 -3.513 1.00 0.00 C ATOM 81 O LYS A 13 -3.990 -5.038 -4.691 1.00 0.00 O ATOM 82 CB LYS A 13 -6.183 -5.242 -2.268 1.00 0.00 C ATOM 83 CG LYS A 13 -7.416 -4.701 -1.558 1.00 0.00 C ATOM 84 CD LYS A 13 -8.340 -5.789 -1.059 1.00 0.00 C ATOM 85 CE LYS A 13 -9.572 -5.169 -0.421 1.00 0.00 C ATOM 86 NZ LYS A 13 -10.569 -6.174 -0.013 1.00 0.00 N ATOM 0 H LYS A 13 -6.193 -4.093 -4.852 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.106 -3.388 -2.206 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.491 -5.976 -3.013 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.555 -5.765 -1.547 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.101 -4.085 -0.715 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.965 -4.052 -2.240 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.634 -6.436 -1.886 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.820 -6.415 -0.334 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.271 -4.588 0.450 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.030 -4.474 -1.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.388 -5.697 0.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.880 -6.713 -0.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.144 -6.823 0.680 1.00 0.00 H new ATOM 100 N CYS A 14 -3.064 -4.760 -2.676 1.00 0.00 N ATOM 101 CA CYS A 14 -1.752 -5.197 -3.078 1.00 0.00 C ATOM 102 C CYS A 14 -1.304 -6.403 -2.244 1.00 0.00 C ATOM 103 O CYS A 14 -1.872 -6.682 -1.167 1.00 0.00 O ATOM 104 CB CYS A 14 -0.769 -4.044 -2.918 1.00 0.00 C ATOM 105 SG CYS A 14 -0.676 -3.405 -1.232 1.00 0.00 S ATOM 0 H CYS A 14 -3.135 -4.511 -1.689 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.782 -5.505 -4.123 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.222 -4.376 -3.227 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.058 -3.235 -3.589 1.00 0.00 H new ATOM 0 HG CYS A 14 -1.865 -3.389 -0.708 1.00 0.00 H new ATOM 110 N ARG A 15 -0.293 -7.095 -2.738 1.00 0.00 N ATOM 111 CA ARG A 15 0.257 -8.300 -2.115 1.00 0.00 C ATOM 112 C ARG A 15 1.777 -8.151 -1.942 1.00 0.00 C ATOM 113 O ARG A 15 2.549 -9.112 -2.068 1.00 0.00 O ATOM 114 CB ARG A 15 -0.094 -9.496 -3.003 1.00 0.00 C ATOM 115 CG ARG A 15 -1.579 -9.837 -2.982 1.00 0.00 C ATOM 116 CD ARG A 15 -2.101 -10.221 -4.355 1.00 0.00 C ATOM 117 NE ARG A 15 -2.023 -9.083 -5.293 1.00 0.00 N ATOM 118 CZ ARG A 15 -3.070 -8.459 -5.871 1.00 0.00 C ATOM 119 NH1 ARG A 15 -4.324 -8.846 -5.616 1.00 0.00 N ATOM 120 NH2 ARG A 15 -2.852 -7.448 -6.708 1.00 0.00 N ATOM 0 H ARG A 15 0.183 -6.835 -3.602 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.169 -8.454 -1.124 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.210 -9.282 -4.028 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.477 -10.365 -2.676 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.751 -10.659 -2.287 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.141 -8.981 -2.608 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.523 -11.058 -4.746 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.134 -10.558 -4.273 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.092 -8.737 -5.525 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.498 -9.622 -4.977 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.106 -8.365 -6.060 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.898 -7.149 -6.909 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.639 -6.972 -7.149 1.00 0.00 H new ATOM 134 N CYS A 16 2.182 -6.936 -1.615 1.00 0.00 N ATOM 135 CA CYS A 16 3.590 -6.585 -1.388 1.00 0.00 C ATOM 136 C CYS A 16 4.126 -7.346 -0.163 1.00 0.00 C ATOM 137 O CYS A 16 3.379 -7.679 0.731 1.00 0.00 O ATOM 138 CB CYS A 16 3.700 -5.079 -1.097 1.00 0.00 C ATOM 139 SG CYS A 16 2.889 -3.995 -2.294 1.00 0.00 S ATOM 0 H CYS A 16 1.542 -6.150 -1.496 1.00 0.00 H new ATOM 0 HA CYS A 16 4.166 -6.847 -2.276 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.276 -4.885 -0.112 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.756 -4.812 -1.048 1.00 0.00 H new ATOM 0 HG CYS A 16 1.685 -3.723 -1.887 1.00 0.00 H new ATOM 144 N GLY A 17 5.379 -7.669 -0.143 1.00 0.00 N ATOM 145 CA GLY A 17 5.945 -8.272 1.053 1.00 0.00 C ATOM 146 C GLY A 17 5.912 -9.777 1.022 1.00 0.00 C ATOM 147 O GLY A 17 6.726 -10.437 1.685 1.00 0.00 O ATOM 0 H GLY A 17 6.031 -7.535 -0.916 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.976 -7.939 1.169 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.396 -7.919 1.926 1.00 0.00 H new ATOM 257 N THR A 26 10.120 -0.104 1.265 1.00 0.00 N ATOM 258 CA THR A 26 9.181 0.906 0.833 1.00 0.00 C ATOM 259 C THR A 26 8.093 0.255 -0.009 1.00 0.00 C ATOM 260 O THR A 26 7.580 0.860 -0.945 1.00 0.00 O ATOM 261 CB THR A 26 9.890 2.045 0.036 1.00 0.00 C ATOM 262 OG1 THR A 26 10.828 1.503 -0.912 1.00 0.00 O ATOM 263 CG2 THR A 26 10.595 3.024 0.964 1.00 0.00 C ATOM 0 HA THR A 26 8.732 1.363 1.715 1.00 0.00 H new ATOM 0 HB THR A 26 9.116 2.588 -0.506 1.00 0.00 H new ATOM 0 HG1 THR A 26 11.176 0.650 -0.577 1.00 0.00 H new ATOM 0 HG21 THR A 26 11.077 3.803 0.373 1.00 0.00 H new ATOM 0 HG22 THR A 26 9.866 3.477 1.636 1.00 0.00 H new ATOM 0 HG23 THR A 26 11.347 2.494 1.548 1.00 0.00 H new ATOM 271 N THR A 27 7.716 -0.968 0.394 1.00 0.00 N ATOM 272 CA THR A 27 6.748 -1.825 -0.298 1.00 0.00 C ATOM 273 C THR A 27 5.535 -1.070 -0.832 1.00 0.00 C ATOM 274 O THR A 27 5.310 -0.985 -2.022 1.00 0.00 O ATOM 275 CB THR A 27 6.237 -2.881 0.699 1.00 0.00 C ATOM 276 OG1 THR A 27 6.259 -2.330 2.047 1.00 0.00 O ATOM 277 CG2 THR A 27 7.018 -4.176 0.638 1.00 0.00 C ATOM 0 H THR A 27 8.090 -1.400 1.239 1.00 0.00 H new ATOM 0 HA THR A 27 7.266 -2.262 -1.152 1.00 0.00 H new ATOM 0 HB THR A 27 5.214 -3.128 0.417 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.579 -3.012 2.674 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.611 -4.881 1.363 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.941 -4.601 -0.363 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.065 -3.981 0.870 1.00 0.00 H new ATOM 285 N CYS A 28 4.774 -0.549 0.068 1.00 0.00 N ATOM 286 CA CYS A 28 3.575 0.166 -0.254 1.00 0.00 C ATOM 287 C CYS A 28 3.778 1.648 -0.489 1.00 0.00 C ATOM 288 O CYS A 28 2.844 2.355 -0.832 1.00 0.00 O ATOM 289 CB CYS A 28 2.507 -0.136 0.752 1.00 0.00 C ATOM 290 SG CYS A 28 2.064 -1.886 0.744 1.00 0.00 S ATOM 0 H CYS A 28 4.966 -0.606 1.068 1.00 0.00 H new ATOM 0 HA CYS A 28 3.237 -0.198 -1.224 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.852 0.148 1.746 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.623 0.465 0.537 1.00 0.00 H new ATOM 0 HG CYS A 28 1.058 -2.075 -0.057 1.00 0.00 H new ATOM 295 N ARG A 29 4.982 2.114 -0.274 1.00 0.00 N ATOM 296 CA ARG A 29 5.267 3.534 -0.371 1.00 0.00 C ATOM 297 C ARG A 29 5.804 3.906 -1.746 1.00 0.00 C ATOM 298 O ARG A 29 5.821 5.072 -2.120 1.00 0.00 O ATOM 299 CB ARG A 29 6.238 3.973 0.741 1.00 0.00 C ATOM 300 CG ARG A 29 6.424 5.479 0.843 1.00 0.00 C ATOM 301 CD ARG A 29 7.324 5.866 2.000 1.00 0.00 C ATOM 302 NE ARG A 29 7.349 7.321 2.179 1.00 0.00 N ATOM 303 CZ ARG A 29 7.228 7.959 3.350 1.00 0.00 C ATOM 304 NH1 ARG A 29 7.209 7.279 4.490 1.00 0.00 N ATOM 305 NH2 ARG A 29 7.133 9.271 3.372 1.00 0.00 N ATOM 0 H ARG A 29 5.785 1.535 -0.030 1.00 0.00 H new ATOM 0 HA ARG A 29 4.328 4.070 -0.234 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.873 3.597 1.697 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.208 3.509 0.566 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.849 5.855 -0.088 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.452 5.956 0.965 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.972 5.389 2.915 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.335 5.500 1.818 1.00 0.00 H new ATOM 0 HE ARG A 29 7.468 7.894 1.344 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.287 6.262 4.479 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.116 7.773 5.377 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.152 9.798 2.499 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.041 9.761 4.262 1.00 0.00 H new ATOM 319 N ASN A 30 6.210 2.938 -2.493 1.00 0.00 N ATOM 320 CA ASN A 30 6.791 3.214 -3.795 1.00 0.00 C ATOM 321 C ASN A 30 5.699 3.156 -4.864 1.00 0.00 C ATOM 322 O ASN A 30 4.631 2.579 -4.636 1.00 0.00 O ATOM 323 CB ASN A 30 7.972 2.264 -4.120 1.00 0.00 C ATOM 324 CG ASN A 30 7.565 0.880 -4.576 1.00 0.00 C ATOM 325 OD1 ASN A 30 7.417 0.642 -5.759 1.00 0.00 O ATOM 326 ND2 ASN A 30 7.409 -0.033 -3.668 1.00 0.00 N ATOM 0 H ASN A 30 6.159 1.951 -2.243 1.00 0.00 H new ATOM 0 HA ASN A 30 7.212 4.219 -3.780 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.585 2.722 -4.896 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.599 2.170 -3.233 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.155 -0.983 -3.938 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.541 0.199 -2.684 1.00 0.00 H new ATOM 333 N SER A 31 5.972 3.727 -6.015 1.00 0.00 N ATOM 334 CA SER A 31 4.983 3.864 -7.079 1.00 0.00 C ATOM 335 C SER A 31 4.541 2.531 -7.695 1.00 0.00 C ATOM 336 O SER A 31 3.511 2.473 -8.373 1.00 0.00 O ATOM 337 CB SER A 31 5.514 4.791 -8.152 1.00 0.00 C ATOM 338 OG SER A 31 5.863 6.057 -7.603 1.00 0.00 O ATOM 0 H SER A 31 6.887 4.113 -6.248 1.00 0.00 H new ATOM 0 HA SER A 31 4.090 4.287 -6.619 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.387 4.343 -8.626 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.762 4.922 -8.930 1.00 0.00 H new ATOM 0 HG SER A 31 6.205 6.639 -8.314 1.00 0.00 H new ATOM 344 N ARG A 32 5.286 1.466 -7.461 1.00 0.00 N ATOM 345 CA ARG A 32 4.909 0.177 -8.003 1.00 0.00 C ATOM 346 C ARG A 32 3.803 -0.445 -7.181 1.00 0.00 C ATOM 347 O ARG A 32 3.199 -1.446 -7.582 1.00 0.00 O ATOM 348 CB ARG A 32 6.091 -0.773 -8.128 1.00 0.00 C ATOM 349 CG ARG A 32 7.186 -0.303 -9.075 1.00 0.00 C ATOM 350 CD ARG A 32 6.663 -0.093 -10.489 1.00 0.00 C ATOM 351 NE ARG A 32 6.013 -1.296 -11.029 1.00 0.00 N ATOM 352 CZ ARG A 32 6.189 -1.778 -12.261 1.00 0.00 C ATOM 353 NH1 ARG A 32 6.958 -1.139 -13.133 1.00 0.00 N ATOM 354 NH2 ARG A 32 5.561 -2.885 -12.628 1.00 0.00 N ATOM 0 H ARG A 32 6.143 1.468 -6.908 1.00 0.00 H new ATOM 0 HA ARG A 32 4.540 0.353 -9.013 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.524 -0.924 -7.139 1.00 0.00 H new ATOM 0 HB3 ARG A 32 5.727 -1.742 -8.468 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.612 0.629 -8.703 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.991 -1.037 -9.091 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.952 0.733 -10.492 1.00 0.00 H new ATOM 0 HD3 ARG A 32 7.489 0.194 -11.140 1.00 0.00 H new ATOM 0 HE ARG A 32 5.377 -1.803 -10.413 1.00 0.00 H new ATOM 0 HH11 ARG A 32 7.421 -0.271 -12.864 1.00 0.00 H new ATOM 0 HH12 ARG A 32 7.086 -1.516 -14.072 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.946 -3.365 -11.970 1.00 0.00 H new ATOM 0 HH22 ARG A 32 5.692 -3.258 -13.568 1.00 0.00 H new ATOM 368 N CYS A 33 3.537 0.136 -6.036 1.00 0.00 N ATOM 369 CA CYS A 33 2.441 -0.282 -5.244 1.00 0.00 C ATOM 370 C CYS A 33 1.236 0.508 -5.697 1.00 0.00 C ATOM 371 O CYS A 33 1.266 1.751 -5.695 1.00 0.00 O ATOM 372 CB CYS A 33 2.695 -0.051 -3.760 1.00 0.00 C ATOM 373 SG CYS A 33 1.333 -0.590 -2.698 1.00 0.00 S ATOM 0 H CYS A 33 4.079 0.905 -5.642 1.00 0.00 H new ATOM 0 HA CYS A 33 2.283 -1.353 -5.371 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.603 -0.580 -3.469 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.877 1.011 -3.592 1.00 0.00 H new ATOM 0 HG CYS A 33 1.531 -1.821 -2.329 1.00 0.00 H new ATOM 378 N PRO A 34 0.159 -0.178 -6.107 1.00 0.00 N ATOM 379 CA PRO A 34 -1.049 0.473 -6.612 1.00 0.00 C ATOM 380 C PRO A 34 -1.661 1.395 -5.575 1.00 0.00 C ATOM 381 O PRO A 34 -2.182 2.451 -5.906 1.00 0.00 O ATOM 382 CB PRO A 34 -2.001 -0.699 -6.917 1.00 0.00 C ATOM 383 CG PRO A 34 -1.444 -1.860 -6.172 1.00 0.00 C ATOM 384 CD PRO A 34 0.034 -1.648 -6.127 1.00 0.00 C ATOM 0 HA PRO A 34 -0.845 1.098 -7.481 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.017 -0.475 -6.593 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.045 -0.902 -7.987 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.861 -1.915 -5.167 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.689 -2.798 -6.671 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.480 -2.103 -5.243 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.531 -2.083 -6.994 1.00 0.00 H new ATOM 392 N CYS A 35 -1.519 1.011 -4.323 1.00 0.00 N ATOM 393 CA CYS A 35 -2.093 1.727 -3.213 1.00 0.00 C ATOM 394 C CYS A 35 -1.596 3.148 -3.084 1.00 0.00 C ATOM 395 O CYS A 35 -2.392 4.062 -3.002 1.00 0.00 O ATOM 396 CB CYS A 35 -1.903 0.978 -1.907 1.00 0.00 C ATOM 397 SG CYS A 35 -2.942 -0.488 -1.725 1.00 0.00 S ATOM 0 H CYS A 35 -0.994 0.181 -4.049 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.159 1.790 -3.432 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.858 0.680 -1.823 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.108 1.658 -1.080 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.190 -1.534 -1.552 1.00 0.00 H new ATOM 402 N TYR A 36 -0.307 3.323 -3.084 1.00 0.00 N ATOM 403 CA TYR A 36 0.293 4.641 -2.902 1.00 0.00 C ATOM 404 C TYR A 36 -0.134 5.600 -4.015 1.00 0.00 C ATOM 405 O TYR A 36 -0.563 6.726 -3.755 1.00 0.00 O ATOM 406 CB TYR A 36 1.819 4.525 -2.859 1.00 0.00 C ATOM 407 CG TYR A 36 2.526 5.810 -2.492 1.00 0.00 C ATOM 408 CD1 TYR A 36 2.541 6.249 -1.179 1.00 0.00 C ATOM 409 CD2 TYR A 36 3.171 6.583 -3.450 1.00 0.00 C ATOM 410 CE1 TYR A 36 3.178 7.414 -0.823 1.00 0.00 C ATOM 411 CE2 TYR A 36 3.814 7.755 -3.102 1.00 0.00 C ATOM 412 CZ TYR A 36 3.812 8.164 -1.782 1.00 0.00 C ATOM 413 OH TYR A 36 4.448 9.326 -1.417 1.00 0.00 O ATOM 0 H TYR A 36 0.368 2.569 -3.209 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.060 5.046 -1.954 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.094 3.754 -2.140 1.00 0.00 H new ATOM 0 HB3 TYR A 36 2.175 4.193 -3.834 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.043 5.665 -0.420 1.00 0.00 H new ATOM 0 HD2 TYR A 36 3.170 6.263 -4.481 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.180 7.738 0.207 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.314 8.346 -3.855 1.00 0.00 H new ATOM 0 HH TYR A 36 4.849 9.742 -2.208 1.00 0.00 H new ATOM 423 N LYS A 37 -0.061 5.127 -5.234 1.00 0.00 N ATOM 424 CA LYS A 37 -0.362 5.909 -6.379 1.00 0.00 C ATOM 425 C LYS A 37 -1.865 6.137 -6.598 1.00 0.00 C ATOM 426 O LYS A 37 -2.259 7.152 -7.186 1.00 0.00 O ATOM 427 CB LYS A 37 0.299 5.263 -7.580 1.00 0.00 C ATOM 428 CG LYS A 37 1.761 5.665 -7.794 1.00 0.00 C ATOM 429 CD LYS A 37 1.925 7.160 -8.116 1.00 0.00 C ATOM 430 CE LYS A 37 1.243 7.544 -9.427 1.00 0.00 C ATOM 431 NZ LYS A 37 1.415 8.978 -9.755 1.00 0.00 N ATOM 0 H LYS A 37 0.215 4.169 -5.449 1.00 0.00 H new ATOM 0 HA LYS A 37 0.037 6.911 -6.224 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.246 4.180 -7.469 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.270 5.520 -8.474 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.334 5.426 -6.898 1.00 0.00 H new ATOM 0 HG3 LYS A 37 2.180 5.074 -8.608 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.507 7.753 -7.303 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.986 7.403 -8.175 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.650 6.938 -10.236 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.180 7.314 -9.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.935 9.189 -10.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 1.003 9.559 -8.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.428 9.194 -9.845 1.00 0.00 H new ATOM 445 N SER A 38 -2.692 5.231 -6.120 1.00 0.00 N ATOM 446 CA SER A 38 -4.131 5.363 -6.317 1.00 0.00 C ATOM 447 C SER A 38 -4.809 5.859 -5.037 1.00 0.00 C ATOM 448 O SER A 38 -6.033 5.996 -4.984 1.00 0.00 O ATOM 449 CB SER A 38 -4.713 4.028 -6.757 1.00 0.00 C ATOM 450 OG SER A 38 -3.886 3.449 -7.764 1.00 0.00 O ATOM 0 H SER A 38 -2.404 4.403 -5.598 1.00 0.00 H new ATOM 0 HA SER A 38 -4.316 6.101 -7.098 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.788 3.354 -5.903 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.723 4.170 -7.141 1.00 0.00 H new ATOM 0 HG SER A 38 -3.131 2.989 -7.342 1.00 0.00 H new ATOM 456 N TYR A 39 -3.980 6.139 -4.015 1.00 0.00 N ATOM 457 CA TYR A 39 -4.410 6.677 -2.707 1.00 0.00 C ATOM 458 C TYR A 39 -5.312 5.671 -1.980 1.00 0.00 C ATOM 459 O TYR A 39 -6.275 6.038 -1.287 1.00 0.00 O ATOM 460 CB TYR A 39 -5.103 8.043 -2.889 1.00 0.00 C ATOM 461 CG TYR A 39 -4.310 8.989 -3.772 1.00 0.00 C ATOM 462 CD1 TYR A 39 -3.043 9.424 -3.407 1.00 0.00 C ATOM 463 CD2 TYR A 39 -4.815 9.399 -4.995 1.00 0.00 C ATOM 464 CE1 TYR A 39 -2.313 10.251 -4.233 1.00 0.00 C ATOM 465 CE2 TYR A 39 -4.089 10.216 -5.827 1.00 0.00 C ATOM 466 CZ TYR A 39 -2.841 10.641 -5.444 1.00 0.00 C ATOM 467 OH TYR A 39 -2.111 11.453 -6.286 1.00 0.00 O ATOM 0 H TYR A 39 -2.972 5.995 -4.074 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.530 6.835 -2.083 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -6.091 7.890 -3.323 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -5.252 8.503 -1.912 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -2.624 9.110 -2.463 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -5.798 9.070 -5.300 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -1.333 10.591 -3.933 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -4.498 10.523 -6.778 1.00 0.00 H new ATOM 0 HH TYR A 39 -2.629 11.632 -7.098 1.00 0.00 H new ATOM 477 N ASN A 40 -4.941 4.417 -2.090 1.00 0.00 N ATOM 478 CA ASN A 40 -5.679 3.315 -1.496 1.00 0.00 C ATOM 479 C ASN A 40 -5.072 2.991 -0.161 1.00 0.00 C ATOM 480 O ASN A 40 -3.862 3.198 0.061 1.00 0.00 O ATOM 481 CB ASN A 40 -5.588 2.042 -2.356 1.00 0.00 C ATOM 482 CG ASN A 40 -5.988 2.215 -3.810 1.00 0.00 C ATOM 483 OD1 ASN A 40 -5.389 1.618 -4.696 1.00 0.00 O ATOM 484 ND2 ASN A 40 -7.018 2.979 -4.067 1.00 0.00 N ATOM 0 H ASN A 40 -4.108 4.124 -2.600 1.00 0.00 H new ATOM 0 HA ASN A 40 -6.722 3.621 -1.412 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -4.564 1.670 -2.319 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.222 1.275 -1.910 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -7.343 3.091 -5.027 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -7.496 3.463 -3.307 1.00 0.00 H new ATOM 491 N SER A 41 -5.879 2.485 0.703 1.00 0.00 N ATOM 492 CA SER A 41 -5.466 2.073 1.985 1.00 0.00 C ATOM 493 C SER A 41 -5.262 0.553 1.974 1.00 0.00 C ATOM 494 O SER A 41 -5.951 -0.167 1.247 1.00 0.00 O ATOM 495 CB SER A 41 -6.536 2.505 2.964 1.00 0.00 C ATOM 496 OG SER A 41 -7.834 2.206 2.442 1.00 0.00 O ATOM 0 H SER A 41 -6.874 2.345 0.526 1.00 0.00 H new ATOM 0 HA SER A 41 -4.519 2.524 2.280 1.00 0.00 H new ATOM 0 HB2 SER A 41 -6.394 1.996 3.917 1.00 0.00 H new ATOM 0 HB3 SER A 41 -6.452 3.574 3.158 1.00 0.00 H new ATOM 0 HG SER A 41 -8.518 2.488 3.085 1.00 0.00 H new ATOM 502 N CYS A 42 -4.340 0.068 2.776 1.00 0.00 N ATOM 503 CA CYS A 42 -3.997 -1.348 2.790 1.00 0.00 C ATOM 504 C CYS A 42 -4.855 -2.185 3.726 1.00 0.00 C ATOM 505 O CYS A 42 -4.454 -3.285 4.142 1.00 0.00 O ATOM 506 CB CYS A 42 -2.514 -1.553 3.067 1.00 0.00 C ATOM 507 SG CYS A 42 -1.459 -1.096 1.684 1.00 0.00 S ATOM 0 H CYS A 42 -3.806 0.635 3.435 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.219 -1.713 1.787 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.231 -0.965 3.940 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.340 -2.600 3.317 1.00 0.00 H new ATOM 0 HG CYS A 42 -2.185 -0.940 0.617 1.00 0.00 H new ATOM 512 N ALA A 43 -6.043 -1.716 4.002 1.00 0.00 N ATOM 513 CA ALA A 43 -6.976 -2.458 4.814 1.00 0.00 C ATOM 514 C ALA A 43 -7.656 -3.487 3.941 1.00 0.00 C ATOM 515 O ALA A 43 -8.504 -3.152 3.095 1.00 0.00 O ATOM 516 CB ALA A 43 -7.996 -1.541 5.444 1.00 0.00 C ATOM 0 H ALA A 43 -6.391 -0.815 3.674 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.440 -2.952 5.624 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.687 -2.127 6.050 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.489 -0.811 6.075 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -8.550 -1.022 4.662 1.00 0.00 H new ATOM 522 N GLY A 44 -7.266 -4.716 4.115 1.00 0.00 N ATOM 523 CA GLY A 44 -7.773 -5.775 3.298 1.00 0.00 C ATOM 524 C GLY A 44 -6.724 -6.259 2.330 1.00 0.00 C ATOM 525 O GLY A 44 -6.935 -7.225 1.606 1.00 0.00 O ATOM 0 H GLY A 44 -6.592 -5.009 4.822 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.100 -6.601 3.929 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.648 -5.428 2.748 1.00 0.00 H new ATOM 529 N CYS A 45 -5.578 -5.585 2.316 1.00 0.00 N ATOM 530 CA CYS A 45 -4.476 -5.989 1.460 1.00 0.00 C ATOM 531 C CYS A 45 -3.750 -7.154 2.096 1.00 0.00 C ATOM 532 O CYS A 45 -3.812 -7.345 3.312 1.00 0.00 O ATOM 533 CB CYS A 45 -3.486 -4.842 1.220 1.00 0.00 C ATOM 534 SG CYS A 45 -4.127 -3.428 0.297 1.00 0.00 S ATOM 0 H CYS A 45 -5.392 -4.760 2.887 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.891 -6.278 0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.128 -4.488 2.187 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.622 -5.239 0.686 1.00 0.00 H new ATOM 0 HG CYS A 45 -5.253 -3.043 0.820 1.00 0.00 H new ATOM 539 N HIS A 46 -3.063 -7.924 1.297 1.00 0.00 N ATOM 540 CA HIS A 46 -2.331 -9.080 1.801 1.00 0.00 C ATOM 541 C HIS A 46 -0.861 -8.816 1.833 1.00 0.00 C ATOM 542 O HIS A 46 -0.050 -9.724 1.920 1.00 0.00 O ATOM 543 CB HIS A 46 -2.662 -10.359 1.031 1.00 0.00 C ATOM 544 CG HIS A 46 -3.942 -10.992 1.480 1.00 0.00 C ATOM 545 ND1 HIS A 46 -3.989 -12.213 2.095 1.00 0.00 N ATOM 546 CD2 HIS A 46 -5.223 -10.559 1.417 1.00 0.00 C ATOM 547 CE1 HIS A 46 -5.228 -12.505 2.394 1.00 0.00 C ATOM 548 NE2 HIS A 46 -5.995 -11.521 1.997 1.00 0.00 N ATOM 0 H HIS A 46 -2.988 -7.781 0.290 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.660 -9.245 2.827 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -2.729 -10.130 -0.033 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -1.847 -11.072 1.153 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -5.567 -9.629 0.989 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -5.562 -13.406 2.886 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -7.009 -11.481 2.105 1.00 0.00 H new ATOM 557 N CYS A 47 -0.528 -7.558 1.803 1.00 0.00 N ATOM 558 CA CYS A 47 0.828 -7.141 1.896 1.00 0.00 C ATOM 559 C CYS A 47 1.358 -7.337 3.298 1.00 0.00 C ATOM 560 O CYS A 47 0.707 -6.981 4.285 1.00 0.00 O ATOM 561 CB CYS A 47 0.999 -5.705 1.432 1.00 0.00 C ATOM 562 SG CYS A 47 -0.183 -4.563 2.129 1.00 0.00 S ATOM 0 H CYS A 47 -1.198 -6.794 1.713 1.00 0.00 H new ATOM 0 HA CYS A 47 1.417 -7.769 1.227 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.004 -5.370 1.687 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.919 -5.674 0.345 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.709 -3.849 1.179 1.00 0.00 H new ATOM 567 N VAL A 48 2.513 -7.916 3.371 1.00 0.00 N ATOM 568 CA VAL A 48 3.145 -8.230 4.627 1.00 0.00 C ATOM 569 C VAL A 48 4.234 -7.218 4.893 1.00 0.00 C ATOM 570 O VAL A 48 5.185 -7.094 4.095 1.00 0.00 O ATOM 571 CB VAL A 48 3.751 -9.669 4.627 1.00 0.00 C ATOM 572 CG1 VAL A 48 4.346 -10.016 5.990 1.00 0.00 C ATOM 573 CG2 VAL A 48 2.704 -10.700 4.226 1.00 0.00 C ATOM 0 H VAL A 48 3.057 -8.191 2.553 1.00 0.00 H new ATOM 0 HA VAL A 48 2.389 -8.192 5.411 1.00 0.00 H new ATOM 0 HB VAL A 48 4.554 -9.689 3.890 1.00 0.00 H new ATOM 0 HG11 VAL A 48 4.761 -11.024 5.960 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.136 -9.306 6.234 1.00 0.00 H new ATOM 0 HG13 VAL A 48 3.567 -9.967 6.750 1.00 0.00 H new ATOM 0 HG21 VAL A 48 3.151 -11.694 4.234 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.874 -10.670 4.932 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.337 -10.475 3.225 1.00 0.00 H new ATOM 583 N GLY A 49 4.080 -6.481 5.976 1.00 0.00 N ATOM 584 CA GLY A 49 5.037 -5.476 6.341 1.00 0.00 C ATOM 585 C GLY A 49 5.052 -4.356 5.344 1.00 0.00 C ATOM 586 O GLY A 49 6.111 -4.005 4.791 1.00 0.00 O ATOM 0 H GLY A 49 3.292 -6.567 6.618 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.798 -5.084 7.329 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.030 -5.922 6.407 1.00 0.00 H new ATOM 590 N CYS A 50 3.888 -3.811 5.072 1.00 0.00 N ATOM 591 CA CYS A 50 3.801 -2.751 4.123 1.00 0.00 C ATOM 592 C CYS A 50 4.072 -1.438 4.801 1.00 0.00 C ATOM 593 O CYS A 50 3.589 -1.188 5.916 1.00 0.00 O ATOM 594 CB CYS A 50 2.427 -2.694 3.444 1.00 0.00 C ATOM 595 SG CYS A 50 1.076 -1.917 4.389 1.00 0.00 S ATOM 0 H CYS A 50 3.002 -4.088 5.495 1.00 0.00 H new ATOM 0 HA CYS A 50 4.548 -2.942 3.353 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.536 -2.157 2.502 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.127 -3.713 3.197 1.00 0.00 H new ATOM 0 HG CYS A 50 0.138 -1.537 3.573 1.00 0.00 H new ATOM 600 N LYS A 51 4.869 -0.626 4.189 1.00 0.00 N ATOM 601 CA LYS A 51 5.039 0.704 4.688 1.00 0.00 C ATOM 602 C LYS A 51 4.198 1.606 3.826 1.00 0.00 C ATOM 603 O LYS A 51 4.613 1.992 2.743 1.00 0.00 O ATOM 604 CB LYS A 51 6.509 1.140 4.602 1.00 0.00 C ATOM 605 CG LYS A 51 7.482 0.319 5.441 1.00 0.00 C ATOM 606 CD LYS A 51 7.212 0.470 6.930 1.00 0.00 C ATOM 607 CE LYS A 51 8.293 -0.206 7.766 1.00 0.00 C ATOM 608 NZ LYS A 51 9.626 0.433 7.592 1.00 0.00 N ATOM 0 H LYS A 51 5.408 -0.853 3.353 1.00 0.00 H new ATOM 0 HA LYS A 51 4.740 0.754 5.735 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.824 1.093 3.560 1.00 0.00 H new ATOM 0 HB3 LYS A 51 6.580 2.183 4.910 1.00 0.00 H new ATOM 0 HG2 LYS A 51 7.405 -0.732 5.163 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.503 0.632 5.223 1.00 0.00 H new ATOM 0 HD2 LYS A 51 7.161 1.528 7.186 1.00 0.00 H new ATOM 0 HD3 LYS A 51 6.241 0.037 7.170 1.00 0.00 H new ATOM 0 HE2 LYS A 51 8.010 -0.170 8.818 1.00 0.00 H new ATOM 0 HE3 LYS A 51 8.358 -1.258 7.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 10.253 0.145 8.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 10.039 0.134 6.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 9.519 1.467 7.599 1.00 0.00 H new ATOM 622 N ASN A 52 2.992 1.850 4.250 1.00 0.00 N ATOM 623 CA ASN A 52 2.116 2.743 3.541 1.00 0.00 C ATOM 624 C ASN A 52 1.895 3.978 4.394 1.00 0.00 C ATOM 625 O ASN A 52 1.403 3.856 5.526 1.00 0.00 O ATOM 626 CB ASN A 52 0.767 2.068 3.233 1.00 0.00 C ATOM 627 CG ASN A 52 -0.081 2.842 2.221 1.00 0.00 C ATOM 628 OD1 ASN A 52 0.042 4.054 2.065 1.00 0.00 O ATOM 629 ND2 ASN A 52 -0.958 2.150 1.547 1.00 0.00 N ATOM 0 H ASN A 52 2.588 1.439 5.092 1.00 0.00 H new ATOM 0 HA ASN A 52 2.575 3.016 2.591 1.00 0.00 H new ATOM 0 HB2 ASN A 52 0.950 1.064 2.850 1.00 0.00 H new ATOM 0 HB3 ASN A 52 0.204 1.958 4.160 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.563 2.615 0.870 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -1.038 1.144 1.697 1.00 0.00 H new ATOM 636 N PRO A 53 2.294 5.167 3.912 1.00 0.00 N ATOM 637 CA PRO A 53 2.029 6.438 4.612 1.00 0.00 C ATOM 638 C PRO A 53 0.522 6.688 4.796 1.00 0.00 C ATOM 639 O PRO A 53 0.099 7.326 5.761 1.00 0.00 O ATOM 640 CB PRO A 53 2.627 7.490 3.675 1.00 0.00 C ATOM 641 CG PRO A 53 3.666 6.751 2.920 1.00 0.00 C ATOM 642 CD PRO A 53 3.102 5.379 2.697 1.00 0.00 C ATOM 0 HA PRO A 53 2.454 6.450 5.616 1.00 0.00 H new ATOM 0 HB2 PRO A 53 1.871 7.907 3.009 1.00 0.00 H new ATOM 0 HB3 PRO A 53 3.056 8.323 4.232 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.887 7.243 1.973 1.00 0.00 H new ATOM 0 HG3 PRO A 53 4.600 6.705 3.480 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.496 5.331 1.793 1.00 0.00 H new ATOM 0 HD3 PRO A 53 3.886 4.629 2.595 1.00 0.00 H new ATOM 650 N HIS A 54 -0.273 6.126 3.905 1.00 0.00 N ATOM 651 CA HIS A 54 -1.719 6.273 3.946 1.00 0.00 C ATOM 652 C HIS A 54 -2.292 5.307 4.956 1.00 0.00 C ATOM 653 O HIS A 54 -1.776 4.195 5.129 1.00 0.00 O ATOM 654 CB HIS A 54 -2.364 5.996 2.573 1.00 0.00 C ATOM 655 CG HIS A 54 -1.977 6.942 1.477 1.00 0.00 C ATOM 656 ND1 HIS A 54 -2.745 8.019 1.102 1.00 0.00 N ATOM 657 CD2 HIS A 54 -0.910 6.943 0.644 1.00 0.00 C ATOM 658 CE1 HIS A 54 -2.173 8.633 0.091 1.00 0.00 C ATOM 659 NE2 HIS A 54 -1.061 8.002 -0.207 1.00 0.00 N ATOM 0 H HIS A 54 0.064 5.554 3.131 1.00 0.00 H new ATOM 0 HA HIS A 54 -1.939 7.303 4.226 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -2.102 4.984 2.265 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -3.448 6.024 2.688 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -0.092 6.238 0.651 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -2.554 9.510 -0.411 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -0.415 8.260 -0.953 1.00 0.00 H new