USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=19 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 -174:sc= 1.24 USER MOD Set 1.2: A 16 CYS SG : rot 155:sc= -0.0662 USER MOD Set 1.3: A 28 CYS SG : rot -141:sc= -1.73! USER MOD Set 1.4: A 33 CYS SG : rot -150:sc= 0.512 USER MOD Set 1.5: A 35 CYS SG : rot 121:sc= -0.0955 USER MOD Set 1.6: A 42 CYS SG : rot -102:sc= 1.79 USER MOD Set 1.7: A 45 CYS SG : rot 159:sc= -2.24! USER MOD Set 1.8: A 47 CYS SG : rot -164:sc= -7.1! USER MOD Set 1.9: A 50 CYS SG : rot -126:sc= -3.2 USER MOD Set 1.10: A 52 ASN : amide:sc= 0.729 K(o=-10,f=-22!) USER MOD Set 2.1: A 38 SER OG : rot -38:sc= 0.396 USER MOD Set 2.2: A 40 ASN : amide:sc= 0 X(o=0.4,f=0.4) USER MOD Single : A 13 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0409) USER MOD Single : A 26 THR OG1 : rot -24:sc= 0.242 USER MOD Single : A 27 THR OG1 : rot 101:sc= 0.118 USER MOD Single : A 30 ASN : amide:sc= 0.991 K(o=0.99,f=-5!) 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+ 165:sc= -0.023 (180deg=-0.219) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0.0218 USER MOD Single : A 46 HIS : no HE2:sc= 0.603 K(o=0.6,f=-2.8!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 HIS : no HD1:sc= -0.799 X(o=-0.8,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 64 N PRO A 12 -7.796 -1.063 -4.136 1.00 0.00 N ATOM 65 CA PRO A 12 -6.850 -2.032 -4.679 1.00 0.00 C ATOM 66 C PRO A 12 -6.234 -2.899 -3.571 1.00 0.00 C ATOM 67 O PRO A 12 -6.107 -2.467 -2.408 1.00 0.00 O ATOM 68 CB PRO A 12 -5.765 -1.160 -5.319 1.00 0.00 C ATOM 69 CG PRO A 12 -6.438 0.132 -5.616 1.00 0.00 C ATOM 70 CD PRO A 12 -7.484 0.313 -4.555 1.00 0.00 C ATOM 0 HA PRO A 12 -7.325 -2.722 -5.376 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.921 -1.020 -4.643 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.373 -1.619 -6.227 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.724 0.955 -5.603 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.889 0.117 -6.608 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.111 0.910 -3.723 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.365 0.823 -4.944 1.00 0.00 H new ATOM 78 N LYS A 13 -5.873 -4.092 -3.916 1.00 0.00 N ATOM 79 CA LYS A 13 -5.287 -5.019 -2.992 1.00 0.00 C ATOM 80 C LYS A 13 -4.023 -5.622 -3.579 1.00 0.00 C ATOM 81 O LYS A 13 -4.044 -6.315 -4.597 1.00 0.00 O ATOM 82 CB LYS A 13 -6.303 -6.079 -2.535 1.00 0.00 C ATOM 83 CG LYS A 13 -7.084 -6.736 -3.663 1.00 0.00 C ATOM 84 CD LYS A 13 -8.058 -7.764 -3.130 1.00 0.00 C ATOM 85 CE LYS A 13 -8.995 -8.259 -4.216 1.00 0.00 C ATOM 86 NZ LYS A 13 -8.282 -8.900 -5.339 1.00 0.00 N ATOM 0 H LYS A 13 -5.977 -4.460 -4.862 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.996 -4.479 -2.091 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.775 -6.853 -1.978 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.008 -5.614 -1.845 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.626 -5.975 -4.225 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.392 -7.213 -4.358 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.507 -8.606 -2.712 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.639 -7.329 -2.317 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.699 -8.971 -3.785 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.580 -7.421 -4.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.972 -9.323 -5.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.719 -8.187 -5.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.652 -9.642 -4.972 1.00 0.00 H new ATOM 100 N CYS A 14 -2.940 -5.341 -2.926 1.00 0.00 N ATOM 101 CA CYS A 14 -1.627 -5.715 -3.372 1.00 0.00 C ATOM 102 C CYS A 14 -1.055 -6.800 -2.470 1.00 0.00 C ATOM 103 O CYS A 14 -1.479 -6.944 -1.318 1.00 0.00 O ATOM 104 CB CYS A 14 -0.751 -4.470 -3.318 1.00 0.00 C ATOM 105 SG CYS A 14 -0.721 -3.703 -1.687 1.00 0.00 S ATOM 0 H CYS A 14 -2.940 -4.831 -2.043 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.667 -6.110 -4.387 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.266 -4.735 -3.608 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.113 -3.746 -4.048 1.00 0.00 H new ATOM 0 HG CYS A 14 -0.068 -2.581 -1.747 1.00 0.00 H new ATOM 110 N ARG A 15 -0.086 -7.548 -2.983 1.00 0.00 N ATOM 111 CA ARG A 15 0.559 -8.621 -2.217 1.00 0.00 C ATOM 112 C ARG A 15 1.995 -8.225 -1.920 1.00 0.00 C ATOM 113 O ARG A 15 2.887 -9.084 -1.803 1.00 0.00 O ATOM 114 CB ARG A 15 0.545 -9.988 -2.962 1.00 0.00 C ATOM 115 CG ARG A 15 -0.832 -10.583 -3.285 1.00 0.00 C ATOM 116 CD ARG A 15 -1.504 -9.861 -4.438 1.00 0.00 C ATOM 117 NE ARG A 15 -2.849 -10.356 -4.710 1.00 0.00 N ATOM 118 CZ ARG A 15 -3.652 -9.888 -5.669 1.00 0.00 C ATOM 119 NH1 ARG A 15 -3.217 -8.950 -6.506 1.00 0.00 N ATOM 120 NH2 ARG A 15 -4.892 -10.361 -5.787 1.00 0.00 N ATOM 0 H ARG A 15 0.276 -7.435 -3.930 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.010 -8.751 -1.296 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.093 -9.872 -3.897 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.095 -10.710 -2.358 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.722 -11.639 -3.532 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.468 -10.527 -2.402 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.553 -8.795 -4.214 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.894 -9.971 -5.334 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.202 -11.114 -4.126 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.268 -8.587 -6.416 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.832 -8.594 -7.238 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.227 -11.080 -5.145 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.506 -10.004 -6.519 1.00 0.00 H new ATOM 134 N CYS A 16 2.209 -6.920 -1.794 1.00 0.00 N ATOM 135 CA CYS A 16 3.518 -6.363 -1.490 1.00 0.00 C ATOM 136 C CYS A 16 4.044 -6.966 -0.192 1.00 0.00 C ATOM 137 O CYS A 16 3.330 -7.059 0.794 1.00 0.00 O ATOM 138 CB CYS A 16 3.439 -4.842 -1.369 1.00 0.00 C ATOM 139 SG CYS A 16 2.822 -4.005 -2.839 1.00 0.00 S ATOM 0 H CYS A 16 1.476 -6.218 -1.900 1.00 0.00 H new ATOM 0 HA CYS A 16 4.202 -6.608 -2.303 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.795 -4.591 -0.526 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.432 -4.457 -1.137 1.00 0.00 H new ATOM 0 HG CYS A 16 2.295 -2.866 -2.501 1.00 0.00 H new ATOM 144 N GLY A 17 5.257 -7.391 -0.210 1.00 0.00 N ATOM 145 CA GLY A 17 5.831 -8.057 0.915 1.00 0.00 C ATOM 146 C GLY A 17 6.197 -9.445 0.516 1.00 0.00 C ATOM 147 O GLY A 17 7.302 -9.917 0.787 1.00 0.00 O ATOM 0 H GLY A 17 5.886 -7.288 -1.007 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.713 -7.519 1.262 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.123 -8.077 1.744 1.00 0.00 H new ATOM 257 N THR A 26 10.485 0.392 1.107 1.00 0.00 N ATOM 258 CA THR A 26 9.298 1.086 0.706 1.00 0.00 C ATOM 259 C THR A 26 8.336 0.131 0.013 1.00 0.00 C ATOM 260 O THR A 26 7.856 0.417 -1.084 1.00 0.00 O ATOM 261 CB THR A 26 9.710 2.226 -0.247 1.00 0.00 C ATOM 262 OG1 THR A 26 10.536 1.684 -1.299 1.00 0.00 O ATOM 263 CG2 THR A 26 10.500 3.289 0.512 1.00 0.00 C ATOM 0 HA THR A 26 8.788 1.495 1.578 1.00 0.00 H new ATOM 0 HB THR A 26 8.814 2.682 -0.668 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.953 0.852 -0.992 1.00 0.00 H new ATOM 0 HG21 THR A 26 10.785 4.088 -0.172 1.00 0.00 H new ATOM 0 HG22 THR A 26 9.883 3.699 1.312 1.00 0.00 H new ATOM 0 HG23 THR A 26 11.397 2.840 0.939 1.00 0.00 H new ATOM 271 N THR A 27 8.035 -0.972 0.692 1.00 0.00 N ATOM 272 CA THR A 27 7.234 -2.060 0.170 1.00 0.00 C ATOM 273 C THR A 27 5.912 -1.558 -0.468 1.00 0.00 C ATOM 274 O THR A 27 5.706 -1.685 -1.661 1.00 0.00 O ATOM 275 CB THR A 27 6.932 -3.002 1.343 1.00 0.00 C ATOM 276 OG1 THR A 27 8.121 -3.137 2.141 1.00 0.00 O ATOM 277 CG2 THR A 27 6.509 -4.363 0.858 1.00 0.00 C ATOM 0 H THR A 27 8.354 -1.132 1.648 1.00 0.00 H new ATOM 0 HA THR A 27 7.784 -2.571 -0.621 1.00 0.00 H new ATOM 0 HB THR A 27 6.115 -2.580 1.928 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.049 -2.566 2.934 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.303 -5.006 1.713 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.610 -4.269 0.249 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.308 -4.801 0.260 1.00 0.00 H new ATOM 285 N CYS A 28 5.039 -1.013 0.335 1.00 0.00 N ATOM 286 CA CYS A 28 3.814 -0.397 -0.152 1.00 0.00 C ATOM 287 C CYS A 28 3.954 1.088 -0.464 1.00 0.00 C ATOM 288 O CYS A 28 3.035 1.711 -0.949 1.00 0.00 O ATOM 289 CB CYS A 28 2.623 -0.720 0.739 1.00 0.00 C ATOM 290 SG CYS A 28 2.036 -2.416 0.504 1.00 0.00 S ATOM 0 H CYS A 28 5.148 -0.979 1.349 1.00 0.00 H new ATOM 0 HA CYS A 28 3.609 -0.855 -1.120 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.902 -0.575 1.783 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.812 -0.024 0.526 1.00 0.00 H new ATOM 0 HG CYS A 28 0.737 -2.435 0.545 1.00 0.00 H new ATOM 295 N ARG A 29 5.103 1.637 -0.165 1.00 0.00 N ATOM 296 CA ARG A 29 5.313 3.078 -0.249 1.00 0.00 C ATOM 297 C ARG A 29 5.907 3.510 -1.597 1.00 0.00 C ATOM 298 O ARG A 29 6.046 4.698 -1.878 1.00 0.00 O ATOM 299 CB ARG A 29 6.202 3.523 0.929 1.00 0.00 C ATOM 300 CG ARG A 29 6.438 5.014 1.024 1.00 0.00 C ATOM 301 CD ARG A 29 7.316 5.377 2.198 1.00 0.00 C ATOM 302 NE ARG A 29 7.665 6.787 2.157 1.00 0.00 N ATOM 303 CZ ARG A 29 8.653 7.364 2.832 1.00 0.00 C ATOM 304 NH1 ARG A 29 9.292 6.704 3.802 1.00 0.00 N ATOM 305 NH2 ARG A 29 8.971 8.615 2.552 1.00 0.00 N ATOM 0 H ARG A 29 5.921 1.111 0.143 1.00 0.00 H new ATOM 0 HA ARG A 29 4.344 3.572 -0.182 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.745 3.183 1.858 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.167 3.022 0.846 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.902 5.367 0.103 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.481 5.527 1.116 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.798 5.152 3.130 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.222 4.772 2.183 1.00 0.00 H new ATOM 0 HE ARG A 29 7.101 7.388 1.556 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.023 5.747 4.031 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.049 7.157 4.314 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.461 9.121 1.828 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.727 9.075 3.060 1.00 0.00 H new ATOM 319 N ASN A 30 6.217 2.573 -2.435 1.00 0.00 N ATOM 320 CA ASN A 30 6.842 2.916 -3.704 1.00 0.00 C ATOM 321 C ASN A 30 5.784 3.155 -4.769 1.00 0.00 C ATOM 322 O ASN A 30 4.639 2.713 -4.633 1.00 0.00 O ATOM 323 CB ASN A 30 7.866 1.867 -4.166 1.00 0.00 C ATOM 324 CG ASN A 30 7.255 0.551 -4.590 1.00 0.00 C ATOM 325 OD1 ASN A 30 6.917 0.366 -5.748 1.00 0.00 O ATOM 326 ND2 ASN A 30 7.142 -0.366 -3.687 1.00 0.00 N ATOM 0 H ASN A 30 6.058 1.577 -2.283 1.00 0.00 H new ATOM 0 HA ASN A 30 7.399 3.840 -3.547 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.437 2.275 -5.000 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.572 1.683 -3.356 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.760 -1.279 -3.933 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.435 -0.177 -2.728 1.00 0.00 H new ATOM 333 N SER A 31 6.180 3.801 -5.846 1.00 0.00 N ATOM 334 CA SER A 31 5.266 4.223 -6.905 1.00 0.00 C ATOM 335 C SER A 31 4.707 3.049 -7.748 1.00 0.00 C ATOM 336 O SER A 31 3.941 3.259 -8.691 1.00 0.00 O ATOM 337 CB SER A 31 5.954 5.261 -7.800 1.00 0.00 C ATOM 338 OG SER A 31 6.485 6.339 -7.012 1.00 0.00 O ATOM 0 H SER A 31 7.153 4.054 -6.019 1.00 0.00 H new ATOM 0 HA SER A 31 4.401 4.671 -6.416 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.757 4.787 -8.364 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.241 5.652 -8.526 1.00 0.00 H new ATOM 0 HG SER A 31 6.921 6.990 -7.600 1.00 0.00 H new ATOM 344 N ARG A 32 5.106 1.829 -7.445 1.00 0.00 N ATOM 345 CA ARG A 32 4.592 0.676 -8.156 1.00 0.00 C ATOM 346 C ARG A 32 3.566 -0.067 -7.321 1.00 0.00 C ATOM 347 O ARG A 32 3.063 -1.111 -7.727 1.00 0.00 O ATOM 348 CB ARG A 32 5.720 -0.251 -8.627 1.00 0.00 C ATOM 349 CG ARG A 32 6.691 0.384 -9.638 1.00 0.00 C ATOM 350 CD ARG A 32 6.048 0.667 -11.012 1.00 0.00 C ATOM 351 NE ARG A 32 4.938 1.644 -10.969 1.00 0.00 N ATOM 352 CZ ARG A 32 4.026 1.817 -11.939 1.00 0.00 C ATOM 353 NH1 ARG A 32 4.132 1.153 -13.091 1.00 0.00 N ATOM 354 NH2 ARG A 32 3.039 2.680 -11.766 1.00 0.00 N ATOM 0 H ARG A 32 5.783 1.611 -6.713 1.00 0.00 H new ATOM 0 HA ARG A 32 4.087 1.040 -9.051 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.287 -0.582 -7.757 1.00 0.00 H new ATOM 0 HB3 ARG A 32 5.278 -1.140 -9.077 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.074 1.317 -9.225 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.546 -0.279 -9.775 1.00 0.00 H new ATOM 0 HD2 ARG A 32 6.816 1.036 -11.692 1.00 0.00 H new ATOM 0 HD3 ARG A 32 5.677 -0.270 -11.428 1.00 0.00 H new ATOM 0 HE ARG A 32 4.860 2.231 -10.139 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.909 0.509 -13.239 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.436 1.289 -13.824 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.973 3.211 -10.898 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.344 2.814 -12.501 1.00 0.00 H new ATOM 368 N CYS A 33 3.245 0.473 -6.157 1.00 0.00 N ATOM 369 CA CYS A 33 2.199 -0.099 -5.344 1.00 0.00 C ATOM 370 C CYS A 33 0.877 0.541 -5.761 1.00 0.00 C ATOM 371 O CYS A 33 0.727 1.774 -5.686 1.00 0.00 O ATOM 372 CB CYS A 33 2.462 0.107 -3.842 1.00 0.00 C ATOM 373 SG CYS A 33 1.208 -0.626 -2.739 1.00 0.00 S ATOM 0 H CYS A 33 3.693 1.300 -5.761 1.00 0.00 H new ATOM 0 HA CYS A 33 2.165 -1.177 -5.503 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.435 -0.318 -3.596 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.522 1.177 -3.641 1.00 0.00 H new ATOM 0 HG CYS A 33 1.128 0.074 -1.647 1.00 0.00 H new ATOM 378 N PRO A 34 -0.096 -0.278 -6.231 1.00 0.00 N ATOM 379 CA PRO A 34 -1.386 0.210 -6.763 1.00 0.00 C ATOM 380 C PRO A 34 -2.163 1.041 -5.761 1.00 0.00 C ATOM 381 O PRO A 34 -2.799 2.020 -6.114 1.00 0.00 O ATOM 382 CB PRO A 34 -2.162 -1.080 -7.083 1.00 0.00 C ATOM 383 CG PRO A 34 -1.456 -2.152 -6.328 1.00 0.00 C ATOM 384 CD PRO A 34 -0.017 -1.751 -6.296 1.00 0.00 C ATOM 0 HA PRO A 34 -1.234 0.865 -7.621 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.204 -1.001 -6.774 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.162 -1.285 -8.153 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.857 -2.248 -5.319 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.581 -3.119 -6.814 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.501 -2.168 -5.432 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.518 -2.090 -7.183 1.00 0.00 H new ATOM 392 N CYS A 35 -2.085 0.655 -4.513 1.00 0.00 N ATOM 393 CA CYS A 35 -2.808 1.321 -3.454 1.00 0.00 C ATOM 394 C CYS A 35 -2.273 2.704 -3.220 1.00 0.00 C ATOM 395 O CYS A 35 -3.006 3.682 -3.325 1.00 0.00 O ATOM 396 CB CYS A 35 -2.694 0.514 -2.203 1.00 0.00 C ATOM 397 SG CYS A 35 -3.316 -1.134 -2.414 1.00 0.00 S ATOM 0 H CYS A 35 -1.517 -0.132 -4.199 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.854 1.411 -3.746 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.650 0.470 -1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.243 1.009 -1.402 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.368 -1.990 -2.171 1.00 0.00 H new ATOM 402 N TYR A 36 -0.995 2.759 -2.929 1.00 0.00 N ATOM 403 CA TYR A 36 -0.272 3.989 -2.664 1.00 0.00 C ATOM 404 C TYR A 36 -0.464 5.016 -3.768 1.00 0.00 C ATOM 405 O TYR A 36 -0.870 6.155 -3.499 1.00 0.00 O ATOM 406 CB TYR A 36 1.213 3.673 -2.481 1.00 0.00 C ATOM 407 CG TYR A 36 2.121 4.883 -2.472 1.00 0.00 C ATOM 408 CD1 TYR A 36 2.200 5.718 -1.372 1.00 0.00 C ATOM 409 CD2 TYR A 36 2.886 5.189 -3.585 1.00 0.00 C ATOM 410 CE1 TYR A 36 3.018 6.828 -1.383 1.00 0.00 C ATOM 411 CE2 TYR A 36 3.699 6.289 -3.608 1.00 0.00 C ATOM 412 CZ TYR A 36 3.768 7.104 -2.508 1.00 0.00 C ATOM 413 OH TYR A 36 4.578 8.211 -2.536 1.00 0.00 O ATOM 0 H TYR A 36 -0.408 1.927 -2.867 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.673 4.427 -1.750 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.342 3.132 -1.544 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.529 3.004 -3.282 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.613 5.498 -0.493 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.840 4.547 -4.452 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.071 7.475 -0.520 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.283 6.514 -4.488 1.00 0.00 H new ATOM 0 HH TYR A 36 5.037 8.258 -3.400 1.00 0.00 H new ATOM 423 N LYS A 37 -0.223 4.598 -4.996 1.00 0.00 N ATOM 424 CA LYS A 37 -0.282 5.488 -6.135 1.00 0.00 C ATOM 425 C LYS A 37 -1.735 5.958 -6.359 1.00 0.00 C ATOM 426 O LYS A 37 -1.976 7.089 -6.764 1.00 0.00 O ATOM 427 CB LYS A 37 0.286 4.763 -7.373 1.00 0.00 C ATOM 428 CG LYS A 37 0.933 5.659 -8.440 1.00 0.00 C ATOM 429 CD LYS A 37 -0.043 6.615 -9.109 1.00 0.00 C ATOM 430 CE LYS A 37 0.629 7.438 -10.188 1.00 0.00 C ATOM 431 NZ LYS A 37 1.090 6.601 -11.316 1.00 0.00 N ATOM 0 H LYS A 37 0.018 3.635 -5.230 1.00 0.00 H new ATOM 0 HA LYS A 37 0.324 6.376 -5.953 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.028 4.039 -7.037 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.521 4.199 -7.841 1.00 0.00 H new ATOM 0 HG2 LYS A 37 1.735 6.236 -7.980 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.391 5.029 -9.202 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.867 6.049 -9.543 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.473 7.279 -8.359 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.068 8.191 -10.556 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.479 7.971 -9.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.308 7.208 -12.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 1.944 6.079 -11.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.342 5.927 -11.576 1.00 0.00 H new ATOM 445 N SER A 38 -2.689 5.113 -6.031 1.00 0.00 N ATOM 446 CA SER A 38 -4.082 5.460 -6.207 1.00 0.00 C ATOM 447 C SER A 38 -4.642 6.158 -4.937 1.00 0.00 C ATOM 448 O SER A 38 -5.845 6.424 -4.844 1.00 0.00 O ATOM 449 CB SER A 38 -4.897 4.199 -6.567 1.00 0.00 C ATOM 450 OG SER A 38 -6.241 4.504 -6.914 1.00 0.00 O ATOM 0 H SER A 38 -2.526 4.184 -5.642 1.00 0.00 H new ATOM 0 HA SER A 38 -4.169 6.169 -7.031 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.417 3.685 -7.400 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.890 3.511 -5.721 1.00 0.00 H new ATOM 0 HG SER A 38 -6.571 5.226 -6.340 1.00 0.00 H new ATOM 456 N TYR A 39 -3.750 6.444 -3.967 1.00 0.00 N ATOM 457 CA TYR A 39 -4.093 7.167 -2.724 1.00 0.00 C ATOM 458 C TYR A 39 -4.989 6.343 -1.774 1.00 0.00 C ATOM 459 O TYR A 39 -5.644 6.896 -0.881 1.00 0.00 O ATOM 460 CB TYR A 39 -4.728 8.554 -3.036 1.00 0.00 C ATOM 461 CG TYR A 39 -3.777 9.573 -3.661 1.00 0.00 C ATOM 462 CD1 TYR A 39 -3.266 9.401 -4.938 1.00 0.00 C ATOM 463 CD2 TYR A 39 -3.395 10.705 -2.961 1.00 0.00 C ATOM 464 CE1 TYR A 39 -2.403 10.322 -5.493 1.00 0.00 C ATOM 465 CE2 TYR A 39 -2.535 11.629 -3.509 1.00 0.00 C ATOM 466 CZ TYR A 39 -2.044 11.432 -4.776 1.00 0.00 C ATOM 467 OH TYR A 39 -1.194 12.365 -5.336 1.00 0.00 O ATOM 0 H TYR A 39 -2.767 6.179 -4.024 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.154 7.331 -2.195 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -5.573 8.407 -3.709 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -5.126 8.971 -2.111 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.549 8.529 -5.509 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -3.780 10.866 -1.965 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -2.012 10.169 -6.488 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -2.248 12.504 -2.945 1.00 0.00 H new ATOM 0 HH TYR A 39 -1.040 13.092 -4.697 1.00 0.00 H new ATOM 477 N ASN A 40 -4.945 5.035 -1.907 1.00 0.00 N ATOM 478 CA ASN A 40 -5.765 4.143 -1.083 1.00 0.00 C ATOM 479 C ASN A 40 -4.947 3.479 0.011 1.00 0.00 C ATOM 480 O ASN A 40 -3.725 3.299 -0.129 1.00 0.00 O ATOM 481 CB ASN A 40 -6.469 3.067 -1.930 1.00 0.00 C ATOM 482 CG ASN A 40 -7.659 3.593 -2.712 1.00 0.00 C ATOM 483 OD1 ASN A 40 -8.776 3.599 -2.214 1.00 0.00 O ATOM 484 ND2 ASN A 40 -7.452 4.002 -3.932 1.00 0.00 N ATOM 0 H ASN A 40 -4.349 4.553 -2.580 1.00 0.00 H new ATOM 0 HA ASN A 40 -6.526 4.769 -0.617 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.749 2.636 -2.626 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.802 2.261 -1.276 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -8.232 4.338 -4.497 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -6.510 3.986 -4.322 1.00 0.00 H new ATOM 491 N SER A 41 -5.612 3.127 1.097 1.00 0.00 N ATOM 492 CA SER A 41 -4.987 2.473 2.220 1.00 0.00 C ATOM 493 C SER A 41 -4.912 0.947 1.991 1.00 0.00 C ATOM 494 O SER A 41 -5.754 0.365 1.269 1.00 0.00 O ATOM 495 CB SER A 41 -5.786 2.798 3.480 1.00 0.00 C ATOM 496 OG SER A 41 -7.160 2.472 3.294 1.00 0.00 O ATOM 0 H SER A 41 -6.611 3.291 1.220 1.00 0.00 H new ATOM 0 HA SER A 41 -3.965 2.835 2.335 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.385 2.241 4.327 1.00 0.00 H new ATOM 0 HB3 SER A 41 -5.686 3.857 3.719 1.00 0.00 H new ATOM 0 HG SER A 41 -7.660 2.684 4.110 1.00 0.00 H new ATOM 502 N CYS A 42 -3.944 0.295 2.624 1.00 0.00 N ATOM 503 CA CYS A 42 -3.718 -1.138 2.428 1.00 0.00 C ATOM 504 C CYS A 42 -4.435 -2.016 3.431 1.00 0.00 C ATOM 505 O CYS A 42 -4.136 -3.207 3.540 1.00 0.00 O ATOM 506 CB CYS A 42 -2.235 -1.479 2.379 1.00 0.00 C ATOM 507 SG CYS A 42 -1.452 -1.055 0.822 1.00 0.00 S ATOM 0 H CYS A 42 -3.299 0.735 3.280 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.158 -1.360 1.456 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.724 -0.956 3.187 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.110 -2.547 2.560 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.294 -2.130 0.109 1.00 0.00 H new ATOM 512 N ALA A 43 -5.371 -1.450 4.148 1.00 0.00 N ATOM 513 CA ALA A 43 -6.207 -2.233 5.032 1.00 0.00 C ATOM 514 C ALA A 43 -7.112 -3.101 4.171 1.00 0.00 C ATOM 515 O ALA A 43 -7.973 -2.577 3.453 1.00 0.00 O ATOM 516 CB ALA A 43 -7.038 -1.322 5.930 1.00 0.00 C ATOM 0 H ALA A 43 -5.576 -0.451 4.140 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.590 -2.857 5.678 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -7.660 -1.929 6.588 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -6.375 -0.700 6.531 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.674 -0.686 5.314 1.00 0.00 H new ATOM 522 N GLY A 44 -6.886 -4.390 4.194 1.00 0.00 N ATOM 523 CA GLY A 44 -7.650 -5.286 3.357 1.00 0.00 C ATOM 524 C GLY A 44 -6.828 -5.836 2.209 1.00 0.00 C ATOM 525 O GLY A 44 -7.366 -6.448 1.276 1.00 0.00 O ATOM 0 H GLY A 44 -6.184 -4.843 4.779 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.027 -6.112 3.960 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.518 -4.759 2.961 1.00 0.00 H new ATOM 529 N CYS A 45 -5.534 -5.613 2.257 1.00 0.00 N ATOM 530 CA CYS A 45 -4.636 -6.162 1.263 1.00 0.00 C ATOM 531 C CYS A 45 -3.993 -7.405 1.806 1.00 0.00 C ATOM 532 O CYS A 45 -4.196 -7.766 2.976 1.00 0.00 O ATOM 533 CB CYS A 45 -3.531 -5.184 0.899 1.00 0.00 C ATOM 534 SG CYS A 45 -4.070 -3.674 0.126 1.00 0.00 S ATOM 0 H CYS A 45 -5.077 -5.053 2.977 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.226 -6.376 0.372 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -2.980 -4.932 1.805 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.832 -5.685 0.230 1.00 0.00 H new ATOM 0 HG CYS A 45 -3.155 -2.762 0.270 1.00 0.00 H new ATOM 539 N HIS A 46 -3.195 -8.039 0.989 1.00 0.00 N ATOM 540 CA HIS A 46 -2.481 -9.216 1.392 1.00 0.00 C ATOM 541 C HIS A 46 -1.007 -8.830 1.538 1.00 0.00 C ATOM 542 O HIS A 46 -0.100 -9.673 1.445 1.00 0.00 O ATOM 543 CB HIS A 46 -2.635 -10.294 0.323 1.00 0.00 C ATOM 544 CG HIS A 46 -2.423 -11.688 0.822 1.00 0.00 C ATOM 545 ND1 HIS A 46 -1.255 -12.127 1.390 1.00 0.00 N ATOM 546 CD2 HIS A 46 -3.262 -12.733 0.855 1.00 0.00 C ATOM 547 CE1 HIS A 46 -1.388 -13.377 1.747 1.00 0.00 C ATOM 548 NE2 HIS A 46 -2.596 -13.771 1.436 1.00 0.00 N ATOM 0 H HIS A 46 -3.023 -7.752 0.025 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.868 -9.605 2.334 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -3.634 -10.222 -0.108 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -1.926 -10.096 -0.481 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -0.413 -11.565 1.515 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -4.278 -12.750 0.489 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -0.629 -13.983 2.219 1.00 0.00 H new ATOM 557 N CYS A 47 -0.785 -7.553 1.753 1.00 0.00 N ATOM 558 CA CYS A 47 0.537 -7.025 1.895 1.00 0.00 C ATOM 559 C CYS A 47 1.099 -7.294 3.281 1.00 0.00 C ATOM 560 O CYS A 47 0.378 -7.232 4.294 1.00 0.00 O ATOM 561 CB CYS A 47 0.607 -5.530 1.504 1.00 0.00 C ATOM 562 SG CYS A 47 -0.554 -4.432 2.355 1.00 0.00 S ATOM 0 H CYS A 47 -1.525 -6.855 1.833 1.00 0.00 H new ATOM 0 HA CYS A 47 1.178 -7.554 1.190 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.619 -5.173 1.693 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.435 -5.447 0.431 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.630 -3.302 1.716 1.00 0.00 H new ATOM 567 N VAL A 48 2.363 -7.623 3.310 1.00 0.00 N ATOM 568 CA VAL A 48 3.073 -7.971 4.522 1.00 0.00 C ATOM 569 C VAL A 48 4.183 -6.956 4.736 1.00 0.00 C ATOM 570 O VAL A 48 5.046 -6.776 3.862 1.00 0.00 O ATOM 571 CB VAL A 48 3.694 -9.401 4.426 1.00 0.00 C ATOM 572 CG1 VAL A 48 4.386 -9.794 5.726 1.00 0.00 C ATOM 573 CG2 VAL A 48 2.641 -10.435 4.045 1.00 0.00 C ATOM 0 H VAL A 48 2.946 -7.659 2.474 1.00 0.00 H new ATOM 0 HA VAL A 48 2.371 -7.963 5.356 1.00 0.00 H new ATOM 0 HB VAL A 48 4.447 -9.376 3.638 1.00 0.00 H new ATOM 0 HG11 VAL A 48 4.807 -10.794 5.626 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.184 -9.084 5.942 1.00 0.00 H new ATOM 0 HG13 VAL A 48 3.662 -9.785 6.541 1.00 0.00 H new ATOM 0 HG21 VAL A 48 3.103 -11.420 3.986 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.854 -10.448 4.799 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.211 -10.177 3.077 1.00 0.00 H new ATOM 583 N GLY A 49 4.145 -6.278 5.862 1.00 0.00 N ATOM 584 CA GLY A 49 5.129 -5.260 6.147 1.00 0.00 C ATOM 585 C GLY A 49 4.839 -4.036 5.333 1.00 0.00 C ATOM 586 O GLY A 49 5.739 -3.375 4.806 1.00 0.00 O ATOM 0 H GLY A 49 3.446 -6.413 6.592 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.115 -5.014 7.209 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.128 -5.632 5.919 1.00 0.00 H new ATOM 590 N CYS A 50 3.568 -3.772 5.199 1.00 0.00 N ATOM 591 CA CYS A 50 3.071 -2.675 4.436 1.00 0.00 C ATOM 592 C CYS A 50 3.397 -1.359 5.075 1.00 0.00 C ATOM 593 O CYS A 50 2.870 -1.028 6.140 1.00 0.00 O ATOM 594 CB CYS A 50 1.563 -2.795 4.281 1.00 0.00 C ATOM 595 SG CYS A 50 0.751 -1.258 3.792 1.00 0.00 S ATOM 0 H CYS A 50 2.835 -4.333 5.632 1.00 0.00 H new ATOM 0 HA CYS A 50 3.554 -2.709 3.460 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.344 -3.562 3.538 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.137 -3.135 5.225 1.00 0.00 H new ATOM 0 HG CYS A 50 -0.200 -0.983 4.634 1.00 0.00 H new ATOM 600 N LYS A 51 4.277 -0.632 4.465 1.00 0.00 N ATOM 601 CA LYS A 51 4.495 0.710 4.882 1.00 0.00 C ATOM 602 C LYS A 51 3.754 1.572 3.897 1.00 0.00 C ATOM 603 O LYS A 51 4.245 1.826 2.803 1.00 0.00 O ATOM 604 CB LYS A 51 5.996 1.058 4.854 1.00 0.00 C ATOM 605 CG LYS A 51 6.883 0.054 5.577 1.00 0.00 C ATOM 606 CD LYS A 51 6.482 -0.105 7.026 1.00 0.00 C ATOM 607 CE LYS A 51 7.291 -1.192 7.702 1.00 0.00 C ATOM 608 NZ LYS A 51 6.866 -1.394 9.090 1.00 0.00 N ATOM 0 H LYS A 51 4.851 -0.944 3.682 1.00 0.00 H new ATOM 0 HA LYS A 51 4.148 0.863 5.904 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.321 1.132 3.816 1.00 0.00 H new ATOM 0 HB3 LYS A 51 6.138 2.041 5.303 1.00 0.00 H new ATOM 0 HG2 LYS A 51 6.824 -0.912 5.075 1.00 0.00 H new ATOM 0 HG3 LYS A 51 7.922 0.379 5.521 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.626 0.839 7.552 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.421 -0.346 7.088 1.00 0.00 H new ATOM 0 HE2 LYS A 51 7.183 -2.125 7.148 1.00 0.00 H new ATOM 0 HE3 LYS A 51 8.348 -0.928 7.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 7.440 -2.145 9.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 6.992 -0.510 9.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.864 -1.670 9.109 1.00 0.00 H new ATOM 622 N ASN A 52 2.543 1.905 4.225 1.00 0.00 N ATOM 623 CA ASN A 52 1.745 2.769 3.402 1.00 0.00 C ATOM 624 C ASN A 52 1.554 4.078 4.145 1.00 0.00 C ATOM 625 O ASN A 52 0.970 4.081 5.235 1.00 0.00 O ATOM 626 CB ASN A 52 0.377 2.126 3.099 1.00 0.00 C ATOM 627 CG ASN A 52 -0.427 2.863 2.023 1.00 0.00 C ATOM 628 OD1 ASN A 52 -0.260 4.055 1.795 1.00 0.00 O ATOM 629 ND2 ASN A 52 -1.319 2.162 1.376 1.00 0.00 N ATOM 0 H ASN A 52 2.076 1.585 5.074 1.00 0.00 H new ATOM 0 HA ASN A 52 2.247 2.941 2.450 1.00 0.00 H new ATOM 0 HB2 ASN A 52 0.533 1.095 2.781 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.209 2.091 4.017 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.896 2.606 0.662 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -1.438 1.171 1.585 1.00 0.00 H new ATOM 636 N PRO A 53 2.068 5.196 3.613 1.00 0.00 N ATOM 637 CA PRO A 53 1.888 6.522 4.231 1.00 0.00 C ATOM 638 C PRO A 53 0.428 6.991 4.202 1.00 0.00 C ATOM 639 O PRO A 53 0.060 7.961 4.872 1.00 0.00 O ATOM 640 CB PRO A 53 2.739 7.451 3.356 1.00 0.00 C ATOM 641 CG PRO A 53 3.658 6.553 2.615 1.00 0.00 C ATOM 642 CD PRO A 53 2.910 5.270 2.411 1.00 0.00 C ATOM 0 HA PRO A 53 2.175 6.510 5.283 1.00 0.00 H new ATOM 0 HB2 PRO A 53 2.116 8.028 2.672 1.00 0.00 H new ATOM 0 HB3 PRO A 53 3.293 8.167 3.964 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.946 6.992 1.660 1.00 0.00 H new ATOM 0 HG3 PRO A 53 4.576 6.384 3.178 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.314 5.289 1.499 1.00 0.00 H new ATOM 0 HD3 PRO A 53 3.583 4.416 2.334 1.00 0.00 H new ATOM 650 N HIS A 54 -0.399 6.312 3.427 1.00 0.00 N ATOM 651 CA HIS A 54 -1.791 6.667 3.325 1.00 0.00 C ATOM 652 C HIS A 54 -2.596 6.179 4.474 1.00 0.00 C ATOM 653 O HIS A 54 -3.024 5.013 4.527 1.00 0.00 O ATOM 654 CB HIS A 54 -2.430 6.266 2.006 1.00 0.00 C ATOM 655 CG HIS A 54 -2.070 7.173 0.903 1.00 0.00 C ATOM 656 ND1 HIS A 54 -2.726 8.349 0.694 1.00 0.00 N ATOM 657 CD2 HIS A 54 -1.095 7.112 -0.028 1.00 0.00 C ATOM 658 CE1 HIS A 54 -2.184 8.982 -0.308 1.00 0.00 C ATOM 659 NE2 HIS A 54 -1.187 8.259 -0.775 1.00 0.00 N ATOM 0 H HIS A 54 -0.123 5.510 2.860 1.00 0.00 H new ATOM 0 HA HIS A 54 -1.796 7.757 3.356 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -2.123 5.251 1.752 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -3.514 6.252 2.121 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -0.380 6.314 -0.160 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -2.500 9.941 -0.692 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -0.585 8.510 -1.559 1.00 0.00 H new