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 126:sc= -1.9! USER MOD Set 1.2: A 16 CYS SG : rot -6:sc= -3.51! USER MOD Set 1.3: A 28 CYS SG : rot -19:sc= 0.525 USER MOD Set 1.4: A 33 CYS SG : rot 76:sc= -0.863 USER MOD Set 1.5: A 35 CYS SG : rot 145:sc= 0.852 USER MOD Set 1.6: A 42 CYS SG : rot -10:sc= 2.03 USER MOD Set 1.7: A 45 CYS SG : rot 59:sc= -2.18! USER MOD Set 1.8: A 47 CYS SG : rot -159:sc= -0.0735 USER MOD Set 1.9: A 50 CYS SG : rot 134:sc= 0.268 USER MOD Set 1.10: A 52 ASN : amide:sc= 1.94 K(o=-2.9,f=-15!) USER MOD Set 2.1: A 38 SER OG : rot -42:sc= 0.0426 USER MOD Set 2.2: A 40 ASN : amide:sc= -1.47! K(o=-1.4!,f=-0.67) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 22:sc= 0.481 USER MOD Single : A 27 THR OG1 : rot 141:sc= 1.41 USER MOD Single : A 30 ASN : amide:sc= 2.4 K(o=2.4,f=-9.1!) USER MOD Single : A 31 SER OG : rot 180:sc= 0.00354 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 160:sc= -0.0848 (180deg=-0.419) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0.106 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 Single : A 54 HIS : no HD1:sc= -0.334 X(o=-0.33,f=-0.016) USER MOD ----------------------------------------------------------------- ATOM 64 N PRO A 12 -7.940 -1.293 -4.862 1.00 0.00 N ATOM 65 CA PRO A 12 -7.114 -2.393 -5.296 1.00 0.00 C ATOM 66 C PRO A 12 -6.294 -2.901 -4.130 1.00 0.00 C ATOM 67 O PRO A 12 -5.642 -2.124 -3.406 1.00 0.00 O ATOM 68 CB PRO A 12 -6.199 -1.813 -6.363 1.00 0.00 C ATOM 69 CG PRO A 12 -6.776 -0.481 -6.699 1.00 0.00 C ATOM 70 CD PRO A 12 -7.547 -0.037 -5.490 1.00 0.00 C ATOM 0 HA PRO A 12 -7.703 -3.227 -5.677 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.178 -1.717 -5.995 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.162 -2.458 -7.241 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.989 0.233 -6.942 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.426 -0.548 -7.571 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.935 0.571 -4.824 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.414 0.564 -5.764 1.00 0.00 H new ATOM 78 N LYS A 13 -6.303 -4.168 -3.966 1.00 0.00 N ATOM 79 CA LYS A 13 -5.684 -4.775 -2.840 1.00 0.00 C ATOM 80 C LYS A 13 -4.352 -5.373 -3.216 1.00 0.00 C ATOM 81 O LYS A 13 -4.259 -6.360 -3.956 1.00 0.00 O ATOM 82 CB LYS A 13 -6.639 -5.759 -2.151 1.00 0.00 C ATOM 83 CG LYS A 13 -7.172 -6.898 -3.032 1.00 0.00 C ATOM 84 CD LYS A 13 -8.407 -7.556 -2.416 1.00 0.00 C ATOM 85 CE LYS A 13 -8.161 -8.040 -0.998 1.00 0.00 C ATOM 86 NZ LYS A 13 -9.392 -8.567 -0.370 1.00 0.00 N ATOM 0 H LYS A 13 -6.742 -4.824 -4.612 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.465 -4.009 -2.096 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.125 -6.197 -1.295 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.488 -5.199 -1.760 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.421 -6.509 -4.019 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.392 -7.646 -3.171 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.232 -6.844 -2.415 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.713 -8.398 -3.036 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.398 -8.818 -1.008 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.771 -7.218 -0.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.179 -8.886 0.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.113 -7.818 -0.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.751 -9.368 -0.928 1.00 0.00 H new ATOM 100 N CYS A 14 -3.331 -4.754 -2.721 1.00 0.00 N ATOM 101 CA CYS A 14 -1.978 -5.120 -3.035 1.00 0.00 C ATOM 102 C CYS A 14 -1.481 -6.242 -2.135 1.00 0.00 C ATOM 103 O CYS A 14 -1.744 -6.259 -0.930 1.00 0.00 O ATOM 104 CB CYS A 14 -1.066 -3.887 -2.985 1.00 0.00 C ATOM 105 SG CYS A 14 -1.178 -2.932 -1.452 1.00 0.00 S ATOM 0 H CYS A 14 -3.408 -3.967 -2.077 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.953 -5.508 -4.053 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.034 -4.209 -3.123 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.312 -3.235 -3.823 1.00 0.00 H new ATOM 0 HG CYS A 14 0.009 -2.794 -0.939 1.00 0.00 H new ATOM 110 N ARG A 15 -0.755 -7.153 -2.725 1.00 0.00 N ATOM 111 CA ARG A 15 -0.260 -8.346 -2.059 1.00 0.00 C ATOM 112 C ARG A 15 1.270 -8.229 -1.999 1.00 0.00 C ATOM 113 O ARG A 15 2.030 -9.207 -2.143 1.00 0.00 O ATOM 114 CB ARG A 15 -0.724 -9.555 -2.888 1.00 0.00 C ATOM 115 CG ARG A 15 -0.516 -10.918 -2.253 1.00 0.00 C ATOM 116 CD ARG A 15 -1.104 -11.996 -3.138 1.00 0.00 C ATOM 117 NE ARG A 15 -0.910 -13.346 -2.606 1.00 0.00 N ATOM 118 CZ ARG A 15 -1.815 -14.331 -2.675 1.00 0.00 C ATOM 119 NH1 ARG A 15 -3.047 -14.098 -3.150 1.00 0.00 N ATOM 120 NH2 ARG A 15 -1.490 -15.547 -2.260 1.00 0.00 N ATOM 0 H ARG A 15 -0.480 -7.093 -3.705 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.635 -8.464 -1.042 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.786 -9.436 -3.105 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.200 -9.538 -3.843 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.548 -11.100 -2.103 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.986 -10.946 -1.270 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.171 -11.812 -3.264 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.650 -11.933 -4.127 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.021 -13.551 -2.150 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.304 -13.162 -3.464 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.727 -14.857 -3.197 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.556 -15.727 -1.891 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.174 -16.302 -2.309 1.00 0.00 H new ATOM 134 N CYS A 16 1.687 -7.002 -1.758 1.00 0.00 N ATOM 135 CA CYS A 16 3.077 -6.597 -1.697 1.00 0.00 C ATOM 136 C CYS A 16 3.803 -7.302 -0.551 1.00 0.00 C ATOM 137 O CYS A 16 3.185 -7.742 0.402 1.00 0.00 O ATOM 138 CB CYS A 16 3.143 -5.085 -1.482 1.00 0.00 C ATOM 139 SG CYS A 16 2.195 -4.107 -2.673 1.00 0.00 S ATOM 0 H CYS A 16 1.041 -6.230 -1.593 1.00 0.00 H new ATOM 0 HA CYS A 16 3.564 -6.871 -2.633 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.782 -4.859 -0.479 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.186 -4.771 -1.524 1.00 0.00 H new ATOM 0 HG CYS A 16 1.719 -4.889 -3.596 1.00 0.00 H new ATOM 144 N GLY A 17 5.092 -7.472 -0.677 1.00 0.00 N ATOM 145 CA GLY A 17 5.873 -8.060 0.401 1.00 0.00 C ATOM 146 C GLY A 17 5.999 -9.542 0.245 1.00 0.00 C ATOM 147 O GLY A 17 7.029 -10.127 0.562 1.00 0.00 O ATOM 0 H GLY A 17 5.629 -7.217 -1.506 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.866 -7.610 0.419 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.402 -7.833 1.358 1.00 0.00 H new ATOM 257 N THR A 26 10.037 -0.089 1.638 1.00 0.00 N ATOM 258 CA THR A 26 9.230 0.950 1.032 1.00 0.00 C ATOM 259 C THR A 26 8.233 0.285 0.067 1.00 0.00 C ATOM 260 O THR A 26 7.728 0.906 -0.861 1.00 0.00 O ATOM 261 CB THR A 26 10.180 1.918 0.270 1.00 0.00 C ATOM 262 OG1 THR A 26 11.300 2.188 1.117 1.00 0.00 O ATOM 263 CG2 THR A 26 9.506 3.249 -0.043 1.00 0.00 C ATOM 0 HA THR A 26 8.673 1.515 1.780 1.00 0.00 H new ATOM 0 HB THR A 26 10.469 1.447 -0.670 1.00 0.00 H new ATOM 0 HG1 THR A 26 11.385 1.475 1.784 1.00 0.00 H new ATOM 0 HG21 THR A 26 10.205 3.894 -0.575 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.628 3.075 -0.664 1.00 0.00 H new ATOM 0 HG23 THR A 26 9.203 3.731 0.887 1.00 0.00 H new ATOM 271 N THR A 27 7.935 -0.970 0.360 1.00 0.00 N ATOM 272 CA THR A 27 7.075 -1.849 -0.416 1.00 0.00 C ATOM 273 C THR A 27 5.757 -1.156 -0.839 1.00 0.00 C ATOM 274 O THR A 27 5.509 -0.927 -2.019 1.00 0.00 O ATOM 275 CB THR A 27 6.750 -3.027 0.484 1.00 0.00 C ATOM 276 OG1 THR A 27 7.831 -3.156 1.419 1.00 0.00 O ATOM 277 CG2 THR A 27 6.644 -4.302 -0.317 1.00 0.00 C ATOM 0 H THR A 27 8.307 -1.428 1.192 1.00 0.00 H new ATOM 0 HA THR A 27 7.584 -2.146 -1.333 1.00 0.00 H new ATOM 0 HB THR A 27 5.797 -2.859 0.986 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.474 -3.392 2.301 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.411 -5.132 0.350 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.853 -4.200 -1.060 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.592 -4.496 -0.820 1.00 0.00 H new ATOM 285 N CYS A 28 4.951 -0.803 0.137 1.00 0.00 N ATOM 286 CA CYS A 28 3.692 -0.116 -0.103 1.00 0.00 C ATOM 287 C CYS A 28 3.842 1.394 -0.187 1.00 0.00 C ATOM 288 O CYS A 28 2.882 2.087 -0.410 1.00 0.00 O ATOM 289 CB CYS A 28 2.593 -0.526 0.880 1.00 0.00 C ATOM 290 SG CYS A 28 1.908 -2.176 0.564 1.00 0.00 S ATOM 0 H CYS A 28 5.146 -0.982 1.122 1.00 0.00 H new ATOM 0 HA CYS A 28 3.369 -0.448 -1.090 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.995 -0.497 1.893 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.787 0.207 0.836 1.00 0.00 H new ATOM 0 HG CYS A 28 2.192 -2.538 -0.652 1.00 0.00 H new ATOM 295 N ARG A 29 5.037 1.890 0.034 1.00 0.00 N ATOM 296 CA ARG A 29 5.265 3.330 0.047 1.00 0.00 C ATOM 297 C ARG A 29 5.929 3.806 -1.277 1.00 0.00 C ATOM 298 O ARG A 29 6.450 4.927 -1.378 1.00 0.00 O ATOM 299 CB ARG A 29 6.122 3.724 1.282 1.00 0.00 C ATOM 300 CG ARG A 29 6.248 5.227 1.490 1.00 0.00 C ATOM 301 CD ARG A 29 7.130 5.608 2.662 1.00 0.00 C ATOM 302 NE ARG A 29 7.269 7.065 2.716 1.00 0.00 N ATOM 303 CZ ARG A 29 8.045 7.762 3.546 1.00 0.00 C ATOM 304 NH1 ARG A 29 8.737 7.154 4.498 1.00 0.00 N ATOM 305 NH2 ARG A 29 8.114 9.092 3.419 1.00 0.00 N ATOM 0 H ARG A 29 5.869 1.326 0.208 1.00 0.00 H new ATOM 0 HA ARG A 29 4.301 3.832 0.124 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.682 3.279 2.174 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.119 3.297 1.171 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.650 5.678 0.583 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.254 5.648 1.642 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.697 5.239 3.592 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.110 5.142 2.560 1.00 0.00 H new ATOM 0 HE ARG A 29 6.714 7.602 2.049 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.680 6.141 4.602 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.327 7.699 5.127 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.576 9.564 2.692 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.705 9.635 4.049 1.00 0.00 H new ATOM 319 N ASN A 30 5.886 2.993 -2.305 1.00 0.00 N ATOM 320 CA ASN A 30 6.502 3.410 -3.557 1.00 0.00 C ATOM 321 C ASN A 30 5.532 3.249 -4.721 1.00 0.00 C ATOM 322 O ASN A 30 4.523 2.553 -4.603 1.00 0.00 O ATOM 323 CB ASN A 30 7.850 2.702 -3.826 1.00 0.00 C ATOM 324 CG ASN A 30 7.730 1.300 -4.383 1.00 0.00 C ATOM 325 OD1 ASN A 30 7.724 1.114 -5.583 1.00 0.00 O ATOM 326 ND2 ASN A 30 7.656 0.321 -3.544 1.00 0.00 N ATOM 0 H ASN A 30 5.450 2.071 -2.311 1.00 0.00 H new ATOM 0 HA ASN A 30 6.736 4.470 -3.459 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.429 3.307 -4.524 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.415 2.661 -2.895 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.590 -0.638 -3.884 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.663 0.507 -2.541 1.00 0.00 H new ATOM 333 N SER A 31 5.862 3.867 -5.840 1.00 0.00 N ATOM 334 CA SER A 31 5.002 3.954 -7.020 1.00 0.00 C ATOM 335 C SER A 31 4.694 2.590 -7.698 1.00 0.00 C ATOM 336 O SER A 31 3.812 2.506 -8.563 1.00 0.00 O ATOM 337 CB SER A 31 5.656 4.911 -8.002 1.00 0.00 C ATOM 338 OG SER A 31 6.057 6.090 -7.320 1.00 0.00 O ATOM 0 H SER A 31 6.759 4.337 -5.963 1.00 0.00 H new ATOM 0 HA SER A 31 4.028 4.319 -6.692 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.520 4.436 -8.468 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.959 5.160 -8.802 1.00 0.00 H new ATOM 0 HG SER A 31 6.480 6.706 -7.953 1.00 0.00 H new ATOM 344 N ARG A 32 5.399 1.534 -7.310 1.00 0.00 N ATOM 345 CA ARG A 32 5.143 0.204 -7.866 1.00 0.00 C ATOM 346 C ARG A 32 3.938 -0.417 -7.169 1.00 0.00 C ATOM 347 O ARG A 32 3.397 -1.427 -7.618 1.00 0.00 O ATOM 348 CB ARG A 32 6.359 -0.710 -7.693 1.00 0.00 C ATOM 349 CG ARG A 32 7.627 -0.203 -8.360 1.00 0.00 C ATOM 350 CD ARG A 32 8.833 -1.013 -7.916 1.00 0.00 C ATOM 351 NE ARG A 32 10.098 -0.452 -8.406 1.00 0.00 N ATOM 352 CZ ARG A 32 10.871 0.414 -7.710 1.00 0.00 C ATOM 353 NH1 ARG A 32 10.423 0.948 -6.572 1.00 0.00 N ATOM 354 NH2 ARG A 32 12.062 0.773 -8.176 1.00 0.00 N ATOM 0 H ARG A 32 6.148 1.568 -6.618 1.00 0.00 H new ATOM 0 HA ARG A 32 4.943 0.312 -8.932 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.551 -0.841 -6.628 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.119 -1.694 -8.097 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.522 -0.263 -9.443 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.778 0.848 -8.112 1.00 0.00 H new ATOM 0 HD2 ARG A 32 8.856 -1.057 -6.827 1.00 0.00 H new ATOM 0 HD3 ARG A 32 8.731 -2.037 -8.274 1.00 0.00 H new ATOM 0 HE ARG A 32 10.416 -0.734 -9.333 1.00 0.00 H new ATOM 0 HH11 ARG A 32 9.496 0.704 -6.224 1.00 0.00 H new ATOM 0 HH12 ARG A 32 11.008 1.600 -6.050 1.00 0.00 H new ATOM 0 HH21 ARG A 32 12.398 0.396 -9.062 1.00 0.00 H new ATOM 0 HH22 ARG A 32 12.641 1.426 -7.648 1.00 0.00 H new ATOM 368 N CYS A 33 3.524 0.195 -6.083 1.00 0.00 N ATOM 369 CA CYS A 33 2.404 -0.272 -5.315 1.00 0.00 C ATOM 370 C CYS A 33 1.112 0.376 -5.835 1.00 0.00 C ATOM 371 O CYS A 33 0.936 1.600 -5.743 1.00 0.00 O ATOM 372 CB CYS A 33 2.628 0.052 -3.833 1.00 0.00 C ATOM 373 SG CYS A 33 1.299 -0.460 -2.735 1.00 0.00 S ATOM 0 H CYS A 33 3.962 1.037 -5.709 1.00 0.00 H new ATOM 0 HA CYS A 33 2.308 -1.353 -5.420 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.552 -0.425 -3.508 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.771 1.128 -3.729 1.00 0.00 H new ATOM 0 HG CYS A 33 1.359 -1.746 -2.551 1.00 0.00 H new ATOM 378 N PRO A 34 0.172 -0.443 -6.366 1.00 0.00 N ATOM 379 CA PRO A 34 -1.084 0.054 -6.975 1.00 0.00 C ATOM 380 C PRO A 34 -2.049 0.626 -5.933 1.00 0.00 C ATOM 381 O PRO A 34 -3.038 1.279 -6.260 1.00 0.00 O ATOM 382 CB PRO A 34 -1.685 -1.202 -7.617 1.00 0.00 C ATOM 383 CG PRO A 34 -1.132 -2.335 -6.827 1.00 0.00 C ATOM 384 CD PRO A 34 0.256 -1.925 -6.427 1.00 0.00 C ATOM 0 HA PRO A 34 -0.902 0.868 -7.676 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -2.774 -1.185 -7.575 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -1.408 -1.280 -8.668 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.747 -2.535 -5.950 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.113 -3.250 -7.419 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.540 -2.352 -5.465 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.998 -2.256 -7.154 1.00 0.00 H new ATOM 392 N CYS A 35 -1.751 0.371 -4.691 1.00 0.00 N ATOM 393 CA CYS A 35 -2.552 0.842 -3.597 1.00 0.00 C ATOM 394 C CYS A 35 -2.088 2.258 -3.257 1.00 0.00 C ATOM 395 O CYS A 35 -2.886 3.195 -3.163 1.00 0.00 O ATOM 396 CB CYS A 35 -2.333 -0.095 -2.413 1.00 0.00 C ATOM 397 SG CYS A 35 -3.541 0.044 -1.096 1.00 0.00 S ATOM 0 H CYS A 35 -0.938 -0.175 -4.406 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.613 0.859 -3.846 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.334 -1.122 -2.778 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.343 0.095 -1.998 1.00 0.00 H new ATOM 0 HG CYS A 35 -3.753 -1.129 -0.577 1.00 0.00 H new ATOM 402 N TYR A 36 -0.780 2.402 -3.174 1.00 0.00 N ATOM 403 CA TYR A 36 -0.121 3.655 -2.829 1.00 0.00 C ATOM 404 C TYR A 36 -0.314 4.704 -3.894 1.00 0.00 C ATOM 405 O TYR A 36 -0.660 5.839 -3.585 1.00 0.00 O ATOM 406 CB TYR A 36 1.374 3.422 -2.623 1.00 0.00 C ATOM 407 CG TYR A 36 2.183 4.677 -2.349 1.00 0.00 C ATOM 408 CD1 TYR A 36 2.301 5.192 -1.067 1.00 0.00 C ATOM 409 CD2 TYR A 36 2.825 5.347 -3.382 1.00 0.00 C ATOM 410 CE1 TYR A 36 3.036 6.335 -0.825 1.00 0.00 C ATOM 411 CE2 TYR A 36 3.556 6.483 -3.151 1.00 0.00 C ATOM 412 CZ TYR A 36 3.660 6.977 -1.872 1.00 0.00 C ATOM 413 OH TYR A 36 4.393 8.120 -1.634 1.00 0.00 O ATOM 0 H TYR A 36 -0.128 1.637 -3.348 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.576 4.016 -1.907 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.508 2.731 -1.790 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.777 2.934 -3.510 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.810 4.691 -0.245 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.747 4.965 -4.389 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.121 6.724 0.179 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.048 6.988 -3.969 1.00 0.00 H new ATOM 0 HH TYR A 36 4.769 8.449 -2.477 1.00 0.00 H new ATOM 423 N LYS A 37 -0.100 4.333 -5.146 1.00 0.00 N ATOM 424 CA LYS A 37 -0.163 5.302 -6.227 1.00 0.00 C ATOM 425 C LYS A 37 -1.616 5.695 -6.513 1.00 0.00 C ATOM 426 O LYS A 37 -1.887 6.653 -7.226 1.00 0.00 O ATOM 427 CB LYS A 37 0.518 4.769 -7.489 1.00 0.00 C ATOM 428 CG LYS A 37 0.962 5.879 -8.442 1.00 0.00 C ATOM 429 CD LYS A 37 1.449 5.345 -9.781 1.00 0.00 C ATOM 430 CE LYS A 37 0.296 4.796 -10.615 1.00 0.00 C ATOM 431 NZ LYS A 37 -0.699 5.851 -10.948 1.00 0.00 N ATOM 0 H LYS A 37 0.116 3.379 -5.436 1.00 0.00 H new ATOM 0 HA LYS A 37 0.378 6.194 -5.912 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.386 4.174 -7.203 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.168 4.102 -8.011 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.130 6.563 -8.609 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.760 6.456 -7.974 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.951 6.141 -10.331 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.186 4.559 -9.615 1.00 0.00 H new ATOM 0 HE2 LYS A 37 0.688 4.363 -11.535 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.197 3.992 -10.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -1.265 5.548 -11.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.325 6.007 -10.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.203 6.736 -11.178 1.00 0.00 H new ATOM 445 N SER A 38 -2.542 4.950 -5.938 1.00 0.00 N ATOM 446 CA SER A 38 -3.943 5.255 -6.067 1.00 0.00 C ATOM 447 C SER A 38 -4.386 5.994 -4.789 1.00 0.00 C ATOM 448 O SER A 38 -5.566 6.296 -4.589 1.00 0.00 O ATOM 449 CB SER A 38 -4.738 3.957 -6.275 1.00 0.00 C ATOM 450 OG SER A 38 -6.065 4.200 -6.720 1.00 0.00 O ATOM 0 H SER A 38 -2.340 4.124 -5.374 1.00 0.00 H new ATOM 0 HA SER A 38 -4.129 5.892 -6.932 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.222 3.331 -7.003 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.768 3.399 -5.339 1.00 0.00 H new ATOM 0 HG SER A 38 -6.442 4.958 -6.226 1.00 0.00 H new ATOM 456 N TYR A 39 -3.389 6.269 -3.924 1.00 0.00 N ATOM 457 CA TYR A 39 -3.527 7.037 -2.680 1.00 0.00 C ATOM 458 C TYR A 39 -4.488 6.354 -1.710 1.00 0.00 C ATOM 459 O TYR A 39 -5.048 6.980 -0.818 1.00 0.00 O ATOM 460 CB TYR A 39 -3.940 8.488 -3.002 1.00 0.00 C ATOM 461 CG TYR A 39 -3.095 9.083 -4.114 1.00 0.00 C ATOM 462 CD1 TYR A 39 -1.742 9.349 -3.934 1.00 0.00 C ATOM 463 CD2 TYR A 39 -3.641 9.314 -5.366 1.00 0.00 C ATOM 464 CE1 TYR A 39 -0.969 9.840 -4.965 1.00 0.00 C ATOM 465 CE2 TYR A 39 -2.876 9.791 -6.400 1.00 0.00 C ATOM 466 CZ TYR A 39 -1.541 10.055 -6.197 1.00 0.00 C ATOM 467 OH TYR A 39 -0.769 10.524 -7.237 1.00 0.00 O ATOM 0 H TYR A 39 -2.434 5.949 -4.082 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.562 7.073 -2.175 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -4.990 8.511 -3.292 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.844 9.100 -2.105 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -1.289 9.168 -2.970 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -4.689 9.115 -5.531 1.00 0.00 H new ATOM 0 HE1 TYR A 39 0.078 10.054 -4.806 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -3.320 9.959 -7.370 1.00 0.00 H new ATOM 0 HH TYR A 39 -1.324 10.621 -8.039 1.00 0.00 H new ATOM 477 N ASN A 40 -4.570 5.050 -1.846 1.00 0.00 N ATOM 478 CA ASN A 40 -5.461 4.221 -1.066 1.00 0.00 C ATOM 479 C ASN A 40 -4.750 3.618 0.115 1.00 0.00 C ATOM 480 O ASN A 40 -3.512 3.453 0.116 1.00 0.00 O ATOM 481 CB ASN A 40 -6.054 3.096 -1.931 1.00 0.00 C ATOM 482 CG ASN A 40 -7.114 3.568 -2.906 1.00 0.00 C ATOM 483 OD1 ASN A 40 -7.860 4.513 -2.646 1.00 0.00 O ATOM 484 ND2 ASN A 40 -7.186 2.923 -4.037 1.00 0.00 N ATOM 0 H ASN A 40 -4.008 4.525 -2.516 1.00 0.00 H new ATOM 0 HA ASN A 40 -6.266 4.860 -0.703 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.249 2.616 -2.488 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.486 2.338 -1.278 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -7.875 3.197 -4.737 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -6.553 2.145 -4.221 1.00 0.00 H new ATOM 491 N SER A 41 -5.520 3.292 1.100 1.00 0.00 N ATOM 492 CA SER A 41 -5.050 2.683 2.296 1.00 0.00 C ATOM 493 C SER A 41 -5.061 1.153 2.177 1.00 0.00 C ATOM 494 O SER A 41 -5.874 0.573 1.428 1.00 0.00 O ATOM 495 CB SER A 41 -5.944 3.161 3.426 1.00 0.00 C ATOM 496 OG SER A 41 -7.297 3.261 2.980 1.00 0.00 O ATOM 0 H SER A 41 -6.528 3.449 1.092 1.00 0.00 H new ATOM 0 HA SER A 41 -4.016 2.966 2.491 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.881 2.469 4.266 1.00 0.00 H new ATOM 0 HB3 SER A 41 -5.600 4.131 3.785 1.00 0.00 H new ATOM 0 HG SER A 41 -7.863 3.568 3.719 1.00 0.00 H new ATOM 502 N CYS A 42 -4.186 0.501 2.917 1.00 0.00 N ATOM 503 CA CYS A 42 -4.080 -0.926 2.895 1.00 0.00 C ATOM 504 C CYS A 42 -5.063 -1.549 3.836 1.00 0.00 C ATOM 505 O CYS A 42 -4.738 -1.953 4.943 1.00 0.00 O ATOM 506 CB CYS A 42 -2.658 -1.429 3.154 1.00 0.00 C ATOM 507 SG CYS A 42 -1.509 -1.117 1.801 1.00 0.00 S ATOM 0 H CYS A 42 -3.530 0.958 3.550 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.327 -1.240 1.881 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.275 -0.955 4.058 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.693 -2.501 3.347 1.00 0.00 H new ATOM 0 HG CYS A 42 -2.168 -0.708 0.758 1.00 0.00 H new ATOM 512 N ALA A 43 -6.268 -1.510 3.420 1.00 0.00 N ATOM 513 CA ALA A 43 -7.352 -2.131 4.117 1.00 0.00 C ATOM 514 C ALA A 43 -7.767 -3.370 3.355 1.00 0.00 C ATOM 515 O ALA A 43 -8.297 -3.273 2.249 1.00 0.00 O ATOM 516 CB ALA A 43 -8.516 -1.166 4.235 1.00 0.00 C ATOM 0 H ALA A 43 -6.549 -1.035 2.562 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.039 -2.408 5.124 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -9.336 -1.648 4.767 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.199 -0.279 4.784 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -8.851 -0.876 3.239 1.00 0.00 H new ATOM 522 N GLY A 44 -7.453 -4.521 3.896 1.00 0.00 N ATOM 523 CA GLY A 44 -7.814 -5.766 3.259 1.00 0.00 C ATOM 524 C GLY A 44 -6.717 -6.271 2.351 1.00 0.00 C ATOM 525 O GLY A 44 -6.864 -7.303 1.695 1.00 0.00 O ATOM 0 H GLY A 44 -6.948 -4.623 4.776 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.029 -6.515 4.021 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.728 -5.627 2.682 1.00 0.00 H new ATOM 529 N CYS A 45 -5.613 -5.554 2.324 1.00 0.00 N ATOM 530 CA CYS A 45 -4.487 -5.916 1.493 1.00 0.00 C ATOM 531 C CYS A 45 -3.722 -7.035 2.165 1.00 0.00 C ATOM 532 O CYS A 45 -3.706 -7.128 3.382 1.00 0.00 O ATOM 533 CB CYS A 45 -3.562 -4.714 1.272 1.00 0.00 C ATOM 534 SG CYS A 45 -4.352 -3.270 0.523 1.00 0.00 S ATOM 0 H CYS A 45 -5.472 -4.708 2.875 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.854 -6.244 0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.137 -4.420 2.232 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.732 -5.025 0.638 1.00 0.00 H new ATOM 0 HG CYS A 45 -5.334 -2.873 1.276 1.00 0.00 H new ATOM 539 N HIS A 46 -3.093 -7.869 1.393 1.00 0.00 N ATOM 540 CA HIS A 46 -2.351 -9.015 1.936 1.00 0.00 C ATOM 541 C HIS A 46 -0.868 -8.731 1.920 1.00 0.00 C ATOM 542 O HIS A 46 -0.039 -9.633 1.881 1.00 0.00 O ATOM 543 CB HIS A 46 -2.674 -10.301 1.158 1.00 0.00 C ATOM 544 CG HIS A 46 -4.046 -10.854 1.435 1.00 0.00 C ATOM 545 ND1 HIS A 46 -4.268 -12.149 1.831 1.00 0.00 N ATOM 546 CD2 HIS A 46 -5.267 -10.277 1.364 1.00 0.00 C ATOM 547 CE1 HIS A 46 -5.556 -12.345 1.991 1.00 0.00 C ATOM 548 NE2 HIS A 46 -6.185 -11.225 1.717 1.00 0.00 N ATOM 0 H HIS A 46 -3.067 -7.794 0.376 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.662 -9.168 2.969 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -2.583 -10.101 0.090 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -1.931 -11.059 1.405 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -5.477 -9.256 1.081 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.020 -13.271 2.296 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -7.195 -11.086 1.761 1.00 0.00 H new ATOM 557 N CYS A 47 -0.553 -7.475 2.005 1.00 0.00 N ATOM 558 CA CYS A 47 0.801 -7.012 1.961 1.00 0.00 C ATOM 559 C CYS A 47 1.546 -7.252 3.267 1.00 0.00 C ATOM 560 O CYS A 47 1.006 -7.070 4.364 1.00 0.00 O ATOM 561 CB CYS A 47 0.839 -5.545 1.590 1.00 0.00 C ATOM 562 SG CYS A 47 -0.196 -4.509 2.632 1.00 0.00 S ATOM 0 H CYS A 47 -1.241 -6.729 2.109 1.00 0.00 H new ATOM 0 HA CYS A 47 1.315 -7.593 1.195 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.868 -5.191 1.649 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.522 -5.433 0.553 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.456 -3.395 2.014 1.00 0.00 H new ATOM 567 N VAL A 48 2.777 -7.655 3.125 1.00 0.00 N ATOM 568 CA VAL A 48 3.680 -7.906 4.233 1.00 0.00 C ATOM 569 C VAL A 48 4.806 -6.883 4.127 1.00 0.00 C ATOM 570 O VAL A 48 5.231 -6.571 3.014 1.00 0.00 O ATOM 571 CB VAL A 48 4.288 -9.344 4.159 1.00 0.00 C ATOM 572 CG1 VAL A 48 5.156 -9.646 5.373 1.00 0.00 C ATOM 573 CG2 VAL A 48 3.199 -10.392 4.021 1.00 0.00 C ATOM 0 H VAL A 48 3.200 -7.825 2.213 1.00 0.00 H new ATOM 0 HA VAL A 48 3.139 -7.824 5.176 1.00 0.00 H new ATOM 0 HB VAL A 48 4.920 -9.381 3.271 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.562 -10.654 5.288 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.974 -8.928 5.423 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.553 -9.573 6.278 1.00 0.00 H new ATOM 0 HG21 VAL A 48 3.651 -11.382 3.972 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.533 -10.340 4.882 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.630 -10.207 3.110 1.00 0.00 H new ATOM 583 N GLY A 49 5.267 -6.353 5.251 1.00 0.00 N ATOM 584 CA GLY A 49 6.295 -5.327 5.211 1.00 0.00 C ATOM 585 C GLY A 49 5.744 -4.069 4.579 1.00 0.00 C ATOM 586 O GLY A 49 6.349 -3.474 3.677 1.00 0.00 O ATOM 0 H GLY A 49 4.951 -6.612 6.186 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.647 -5.113 6.220 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.154 -5.683 4.643 1.00 0.00 H new ATOM 590 N CYS A 50 4.590 -3.679 5.047 1.00 0.00 N ATOM 591 CA CYS A 50 3.867 -2.595 4.505 1.00 0.00 C ATOM 592 C CYS A 50 4.046 -1.358 5.320 1.00 0.00 C ATOM 593 O CYS A 50 3.832 -1.361 6.527 1.00 0.00 O ATOM 594 CB CYS A 50 2.381 -2.933 4.465 1.00 0.00 C ATOM 595 SG CYS A 50 1.315 -1.499 4.184 1.00 0.00 S ATOM 0 H CYS A 50 4.127 -4.128 5.837 1.00 0.00 H new ATOM 0 HA CYS A 50 4.248 -2.416 3.500 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.205 -3.665 3.677 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.099 -3.405 5.406 1.00 0.00 H new ATOM 0 HG CYS A 50 0.433 -1.786 3.273 1.00 0.00 H new ATOM 600 N LYS A 51 4.467 -0.326 4.683 1.00 0.00 N ATOM 601 CA LYS A 51 4.464 0.962 5.286 1.00 0.00 C ATOM 602 C LYS A 51 3.674 1.841 4.356 1.00 0.00 C ATOM 603 O LYS A 51 4.190 2.284 3.337 1.00 0.00 O ATOM 604 CB LYS A 51 5.892 1.515 5.467 1.00 0.00 C ATOM 605 CG LYS A 51 6.814 0.635 6.303 1.00 0.00 C ATOM 606 CD LYS A 51 8.181 1.276 6.474 1.00 0.00 C ATOM 607 CE LYS A 51 9.148 0.356 7.200 1.00 0.00 C ATOM 608 NZ LYS A 51 10.479 0.972 7.342 1.00 0.00 N ATOM 0 H LYS A 51 4.824 -0.348 3.728 1.00 0.00 H new ATOM 0 HA LYS A 51 4.029 0.922 6.285 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.340 1.656 4.483 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.830 2.499 5.933 1.00 0.00 H new ATOM 0 HG2 LYS A 51 6.366 0.461 7.281 1.00 0.00 H new ATOM 0 HG3 LYS A 51 6.923 -0.339 5.825 1.00 0.00 H new ATOM 0 HD2 LYS A 51 8.588 1.532 5.496 1.00 0.00 H new ATOM 0 HD3 LYS A 51 8.079 2.208 7.030 1.00 0.00 H new ATOM 0 HE2 LYS A 51 8.751 0.115 8.186 1.00 0.00 H new ATOM 0 HE3 LYS A 51 9.237 -0.583 6.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 11.113 0.317 7.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 10.868 1.179 6.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 10.397 1.855 7.885 1.00 0.00 H new ATOM 622 N ASN A 52 2.412 1.989 4.627 1.00 0.00 N ATOM 623 CA ASN A 52 1.576 2.828 3.803 1.00 0.00 C ATOM 624 C ASN A 52 1.210 4.084 4.580 1.00 0.00 C ATOM 625 O ASN A 52 0.489 4.018 5.586 1.00 0.00 O ATOM 626 CB ASN A 52 0.291 2.095 3.371 1.00 0.00 C ATOM 627 CG ASN A 52 -0.487 2.835 2.271 1.00 0.00 C ATOM 628 OD1 ASN A 52 -0.384 4.051 2.106 1.00 0.00 O ATOM 629 ND2 ASN A 52 -1.280 2.115 1.531 1.00 0.00 N ATOM 0 H ASN A 52 1.934 1.543 5.410 1.00 0.00 H new ATOM 0 HA ASN A 52 2.132 3.088 2.902 1.00 0.00 H new ATOM 0 HB2 ASN A 52 0.551 1.098 3.015 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.355 1.965 4.239 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.832 2.557 0.796 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -1.349 1.109 1.686 1.00 0.00 H new ATOM 636 N PRO A 53 1.718 5.251 4.156 1.00 0.00 N ATOM 637 CA PRO A 53 1.403 6.522 4.801 1.00 0.00 C ATOM 638 C PRO A 53 -0.079 6.881 4.640 1.00 0.00 C ATOM 639 O PRO A 53 -0.658 7.552 5.482 1.00 0.00 O ATOM 640 CB PRO A 53 2.275 7.547 4.056 1.00 0.00 C ATOM 641 CG PRO A 53 3.310 6.742 3.350 1.00 0.00 C ATOM 642 CD PRO A 53 2.667 5.421 3.041 1.00 0.00 C ATOM 0 HA PRO A 53 1.594 6.491 5.874 1.00 0.00 H new ATOM 0 HB2 PRO A 53 1.682 8.130 3.352 1.00 0.00 H new ATOM 0 HB3 PRO A 53 2.731 8.253 4.750 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.636 7.240 2.437 1.00 0.00 H new ATOM 0 HG3 PRO A 53 4.194 6.609 3.974 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.160 5.434 2.076 1.00 0.00 H new ATOM 0 HD3 PRO A 53 3.398 4.614 3.006 1.00 0.00 H new ATOM 650 N HIS A 54 -0.696 6.373 3.590 1.00 0.00 N ATOM 651 CA HIS A 54 -2.076 6.696 3.289 1.00 0.00 C ATOM 652 C HIS A 54 -2.994 5.897 4.158 1.00 0.00 C ATOM 653 O HIS A 54 -2.824 4.693 4.324 1.00 0.00 O ATOM 654 CB HIS A 54 -2.429 6.464 1.809 1.00 0.00 C ATOM 655 CG HIS A 54 -1.663 7.312 0.853 1.00 0.00 C ATOM 656 ND1 HIS A 54 -2.148 8.485 0.328 1.00 0.00 N ATOM 657 CD2 HIS A 54 -0.427 7.154 0.319 1.00 0.00 C ATOM 658 CE1 HIS A 54 -1.254 9.006 -0.472 1.00 0.00 C ATOM 659 NE2 HIS A 54 -0.205 8.225 -0.499 1.00 0.00 N ATOM 0 H HIS A 54 -0.259 5.731 2.928 1.00 0.00 H new ATOM 0 HA HIS A 54 -2.204 7.759 3.491 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -2.254 5.416 1.566 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -3.494 6.650 1.669 1.00 0.00 H new ATOM 0 HD2 HIS A 54 0.253 6.336 0.505 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -1.364 9.930 -1.021 1.00 0.00 H new ATOM 0 HE2 HIS A 54 0.642 8.389 -1.043 1.00 0.00 H new