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 -43:sc= 1.48 USER MOD Set 1.2: A 16 CYS SG : rot 153:sc= -0.0958 USER MOD Set 1.3: A 28 CYS SG : rot -154:sc= -8.29! USER MOD Set 1.4: A 33 CYS SG : rot 40:sc= -0.871 USER MOD Set 1.5: A 35 CYS SG : rot 116:sc= 0.834 USER MOD Set 1.6: A 42 CYS SG : rot -22:sc= 2.35 USER MOD Set 1.7: A 45 CYS SG : rot 176:sc= -2.8! USER MOD Set 1.8: A 47 CYS SG : rot -130:sc= 0.575 USER MOD Set 1.9: A 50 CYS SG : rot 156:sc= 0.291 USER MOD Set 1.10: A 52 ASN : amide:sc= 1.84 K(o=-4.7,f=-17!) USER MOD Set 2.1: A 31 SER OG : rot 160:sc= 1.03 USER MOD Set 2.2: A 37 LYS NZ :NH3+ 165:sc= 1.2 (180deg=-0.253) USER MOD Single : A 13 LYS NZ :NH3+ -166:sc= -0.0332 (180deg=-0.327) USER MOD Single : A 26 THR OG1 : rot -20:sc= 0.35 USER MOD Single : A 27 THR OG1 : rot -151:sc= -0.6! USER MOD Single : A 30 ASN : amide:sc= 1.66 K(o=1.7,f=-4.9!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -1.23 K(o=-1.2,f=-0.71) USER MOD Single : A 41 SER OG : rot 180:sc= 0.00871 USER MOD Single : A 46 HIS : no HD1:sc= -0.0202 X(o=-0.02,f=0) USER MOD Single : A 51 LYS NZ :NH3+ -169:sc= -0.0226 (180deg=-0.156) USER MOD Single : A 54 HIS : no HD1:sc= -0.606 K(o=-0.61,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 64 N PRO A 12 -8.385 -0.839 -3.753 1.00 0.00 N ATOM 65 CA PRO A 12 -7.458 -1.810 -4.358 1.00 0.00 C ATOM 66 C PRO A 12 -6.401 -2.330 -3.391 1.00 0.00 C ATOM 67 O PRO A 12 -5.879 -1.601 -2.545 1.00 0.00 O ATOM 68 CB PRO A 12 -6.808 -1.042 -5.493 1.00 0.00 C ATOM 69 CG PRO A 12 -7.833 -0.037 -5.890 1.00 0.00 C ATOM 70 CD PRO A 12 -8.568 0.337 -4.629 1.00 0.00 C ATOM 0 HA PRO A 12 -7.992 -2.704 -4.680 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.884 -0.562 -5.171 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.553 -1.700 -6.324 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.365 0.838 -6.342 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.517 -0.451 -6.631 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.156 1.240 -4.178 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.623 0.531 -4.823 1.00 0.00 H new ATOM 78 N LYS A 13 -6.079 -3.575 -3.566 1.00 0.00 N ATOM 79 CA LYS A 13 -5.226 -4.300 -2.670 1.00 0.00 C ATOM 80 C LYS A 13 -3.953 -4.808 -3.335 1.00 0.00 C ATOM 81 O LYS A 13 -3.913 -5.025 -4.548 1.00 0.00 O ATOM 82 CB LYS A 13 -6.019 -5.393 -1.916 1.00 0.00 C ATOM 83 CG LYS A 13 -6.970 -6.242 -2.758 1.00 0.00 C ATOM 84 CD LYS A 13 -6.252 -7.259 -3.625 1.00 0.00 C ATOM 85 CE LYS A 13 -7.240 -8.032 -4.484 1.00 0.00 C ATOM 86 NZ LYS A 13 -8.281 -8.693 -3.671 1.00 0.00 N ATOM 0 H LYS A 13 -6.410 -4.130 -4.355 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.869 -3.598 -1.916 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.306 -6.059 -1.429 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.597 -4.913 -1.126 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.664 -6.762 -2.098 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.565 -5.587 -3.394 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.528 -6.753 -4.263 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.693 -7.951 -2.995 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.712 -7.353 -5.194 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.705 -8.782 -5.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.785 -9.391 -4.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.837 -9.173 -2.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.955 -7.981 -3.324 1.00 0.00 H new ATOM 100 N CYS A 14 -2.923 -4.971 -2.536 1.00 0.00 N ATOM 101 CA CYS A 14 -1.598 -5.327 -3.015 1.00 0.00 C ATOM 102 C CYS A 14 -1.022 -6.527 -2.242 1.00 0.00 C ATOM 103 O CYS A 14 -1.520 -6.866 -1.158 1.00 0.00 O ATOM 104 CB CYS A 14 -0.703 -4.111 -2.817 1.00 0.00 C ATOM 105 SG CYS A 14 -0.632 -3.542 -1.093 1.00 0.00 S ATOM 0 H CYS A 14 -2.978 -4.860 -1.524 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.653 -5.615 -4.065 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.305 -4.352 -3.154 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.064 -3.297 -3.446 1.00 0.00 H new ATOM 0 HG CYS A 14 -1.826 -3.565 -0.579 1.00 0.00 H new ATOM 110 N ARG A 15 0.023 -7.151 -2.807 1.00 0.00 N ATOM 111 CA ARG A 15 0.748 -8.282 -2.185 1.00 0.00 C ATOM 112 C ARG A 15 2.202 -7.868 -1.871 1.00 0.00 C ATOM 113 O ARG A 15 3.127 -8.698 -1.918 1.00 0.00 O ATOM 114 CB ARG A 15 0.813 -9.480 -3.144 1.00 0.00 C ATOM 115 CG ARG A 15 -0.501 -10.169 -3.449 1.00 0.00 C ATOM 116 CD ARG A 15 -0.249 -11.340 -4.385 1.00 0.00 C ATOM 117 NE ARG A 15 -1.457 -12.109 -4.684 1.00 0.00 N ATOM 118 CZ ARG A 15 -1.478 -13.248 -5.392 1.00 0.00 C ATOM 119 NH1 ARG A 15 -0.351 -13.729 -5.914 1.00 0.00 N ATOM 120 NH2 ARG A 15 -2.619 -13.897 -5.582 1.00 0.00 N ATOM 0 H ARG A 15 0.396 -6.886 -3.718 1.00 0.00 H new ATOM 0 HA ARG A 15 0.213 -8.555 -1.275 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.248 -9.142 -4.084 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.496 -10.218 -2.724 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.964 -10.519 -2.526 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.196 -9.465 -3.907 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.176 -10.967 -5.317 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.493 -12.001 -3.938 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.345 -11.754 -4.329 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.528 -13.231 -5.775 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.367 -14.595 -6.452 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.486 -13.530 -5.189 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.630 -14.763 -6.121 1.00 0.00 H new ATOM 134 N CYS A 16 2.395 -6.600 -1.551 1.00 0.00 N ATOM 135 CA CYS A 16 3.724 -6.051 -1.270 1.00 0.00 C ATOM 136 C CYS A 16 4.384 -6.767 -0.081 1.00 0.00 C ATOM 137 O CYS A 16 3.716 -7.204 0.839 1.00 0.00 O ATOM 138 CB CYS A 16 3.623 -4.552 -1.007 1.00 0.00 C ATOM 139 SG CYS A 16 2.900 -3.619 -2.375 1.00 0.00 S ATOM 0 H CYS A 16 1.641 -5.917 -1.477 1.00 0.00 H new ATOM 0 HA CYS A 16 4.354 -6.216 -2.144 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.023 -4.389 -0.111 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.619 -4.161 -0.799 1.00 0.00 H new ATOM 0 HG CYS A 16 2.331 -2.544 -1.915 1.00 0.00 H new ATOM 144 N GLY A 17 5.674 -6.933 -0.140 1.00 0.00 N ATOM 145 CA GLY A 17 6.384 -7.622 0.917 1.00 0.00 C ATOM 146 C GLY A 17 6.642 -9.044 0.524 1.00 0.00 C ATOM 147 O GLY A 17 7.645 -9.652 0.913 1.00 0.00 O ATOM 0 H GLY A 17 6.262 -6.603 -0.906 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.328 -7.116 1.121 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.801 -7.591 1.837 1.00 0.00 H new ATOM 257 N THR A 26 10.074 0.262 1.792 1.00 0.00 N ATOM 258 CA THR A 26 9.288 1.034 0.856 1.00 0.00 C ATOM 259 C THR A 26 8.297 0.154 0.106 1.00 0.00 C ATOM 260 O THR A 26 7.924 0.468 -1.021 1.00 0.00 O ATOM 261 CB THR A 26 10.229 1.745 -0.148 1.00 0.00 C ATOM 262 OG1 THR A 26 11.287 0.846 -0.546 1.00 0.00 O ATOM 263 CG2 THR A 26 10.817 3.021 0.446 1.00 0.00 C ATOM 0 HA THR A 26 8.719 1.776 1.417 1.00 0.00 H new ATOM 0 HB THR A 26 9.643 2.026 -1.023 1.00 0.00 H new ATOM 0 HG1 THR A 26 11.371 0.127 0.114 1.00 0.00 H new ATOM 0 HG21 THR A 26 11.472 3.494 -0.285 1.00 0.00 H new ATOM 0 HG22 THR A 26 10.010 3.706 0.707 1.00 0.00 H new ATOM 0 HG23 THR A 26 11.389 2.776 1.341 1.00 0.00 H new ATOM 271 N THR A 27 7.822 -0.904 0.770 1.00 0.00 N ATOM 272 CA THR A 27 6.929 -1.909 0.177 1.00 0.00 C ATOM 273 C THR A 27 5.736 -1.293 -0.522 1.00 0.00 C ATOM 274 O THR A 27 5.582 -1.389 -1.736 1.00 0.00 O ATOM 275 CB THR A 27 6.393 -2.808 1.297 1.00 0.00 C ATOM 276 OG1 THR A 27 6.460 -2.088 2.553 1.00 0.00 O ATOM 277 CG2 THR A 27 7.121 -4.127 1.383 1.00 0.00 C ATOM 0 H THR A 27 8.049 -1.091 1.747 1.00 0.00 H new ATOM 0 HA THR A 27 7.510 -2.462 -0.561 1.00 0.00 H new ATOM 0 HB THR A 27 5.356 -3.055 1.069 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.576 -2.724 3.289 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.700 -4.723 2.193 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.011 -4.665 0.442 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.178 -3.947 1.577 1.00 0.00 H new ATOM 285 N CYS A 28 4.911 -0.683 0.254 1.00 0.00 N ATOM 286 CA CYS A 28 3.737 -0.056 -0.229 1.00 0.00 C ATOM 287 C CYS A 28 3.937 1.384 -0.627 1.00 0.00 C ATOM 288 O CYS A 28 3.061 1.969 -1.181 1.00 0.00 O ATOM 289 CB CYS A 28 2.595 -0.240 0.745 1.00 0.00 C ATOM 290 SG CYS A 28 2.089 -1.960 0.877 1.00 0.00 S ATOM 0 H CYS A 28 5.038 -0.606 1.263 1.00 0.00 H new ATOM 0 HA CYS A 28 3.471 -0.560 -1.158 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.894 0.126 1.727 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.746 0.364 0.425 1.00 0.00 H new ATOM 0 HG CYS A 28 0.840 -2.019 1.234 1.00 0.00 H new ATOM 295 N ARG A 29 5.104 1.934 -0.381 1.00 0.00 N ATOM 296 CA ARG A 29 5.307 3.369 -0.575 1.00 0.00 C ATOM 297 C ARG A 29 6.007 3.672 -1.911 1.00 0.00 C ATOM 298 O ARG A 29 6.707 4.678 -2.041 1.00 0.00 O ATOM 299 CB ARG A 29 6.140 3.942 0.579 1.00 0.00 C ATOM 300 CG ARG A 29 5.824 5.407 0.876 1.00 0.00 C ATOM 301 CD ARG A 29 6.855 6.045 1.784 1.00 0.00 C ATOM 302 NE ARG A 29 8.097 6.317 1.054 1.00 0.00 N ATOM 303 CZ ARG A 29 9.257 6.697 1.595 1.00 0.00 C ATOM 304 NH1 ARG A 29 9.376 6.850 2.906 1.00 0.00 N ATOM 305 NH2 ARG A 29 10.294 6.943 0.808 1.00 0.00 N ATOM 0 H ARG A 29 5.924 1.425 -0.050 1.00 0.00 H new ATOM 0 HA ARG A 29 4.324 3.839 -0.594 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.963 3.349 1.476 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.199 3.846 0.338 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.774 5.963 -0.060 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.841 5.477 1.341 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.459 6.974 2.195 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.061 5.386 2.627 1.00 0.00 H new ATOM 0 HE ARG A 29 8.073 6.206 0.040 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.576 6.677 3.514 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.268 7.141 3.307 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.202 6.842 -0.203 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.184 7.234 1.213 1.00 0.00 H new ATOM 319 N ASN A 30 5.804 2.842 -2.902 1.00 0.00 N ATOM 320 CA ASN A 30 6.418 3.079 -4.209 1.00 0.00 C ATOM 321 C ASN A 30 5.372 2.896 -5.310 1.00 0.00 C ATOM 322 O ASN A 30 4.255 2.442 -5.031 1.00 0.00 O ATOM 323 CB ASN A 30 7.658 2.178 -4.443 1.00 0.00 C ATOM 324 CG ASN A 30 7.325 0.720 -4.684 1.00 0.00 C ATOM 325 OD1 ASN A 30 7.146 0.299 -5.813 1.00 0.00 O ATOM 326 ND2 ASN A 30 7.260 -0.058 -3.648 1.00 0.00 N ATOM 0 H ASN A 30 5.228 2.002 -2.844 1.00 0.00 H new ATOM 0 HA ASN A 30 6.780 4.107 -4.236 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.215 2.559 -5.299 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.316 2.251 -3.577 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.055 -1.050 -3.767 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.414 0.322 -2.714 1.00 0.00 H new ATOM 333 N SER A 31 5.740 3.192 -6.554 1.00 0.00 N ATOM 334 CA SER A 31 4.800 3.196 -7.683 1.00 0.00 C ATOM 335 C SER A 31 4.308 1.803 -8.118 1.00 0.00 C ATOM 336 O SER A 31 3.477 1.693 -9.026 1.00 0.00 O ATOM 337 CB SER A 31 5.398 3.945 -8.881 1.00 0.00 C ATOM 338 OG SER A 31 5.622 5.319 -8.569 1.00 0.00 O ATOM 0 H SER A 31 6.696 3.436 -6.813 1.00 0.00 H new ATOM 0 HA SER A 31 3.916 3.718 -7.316 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.338 3.477 -9.173 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.725 3.868 -9.735 1.00 0.00 H new ATOM 0 HG SER A 31 6.276 5.694 -9.195 1.00 0.00 H new ATOM 344 N ARG A 32 4.804 0.755 -7.495 1.00 0.00 N ATOM 345 CA ARG A 32 4.352 -0.582 -7.829 1.00 0.00 C ATOM 346 C ARG A 32 3.180 -0.976 -6.955 1.00 0.00 C ATOM 347 O ARG A 32 2.500 -1.969 -7.217 1.00 0.00 O ATOM 348 CB ARG A 32 5.484 -1.607 -7.713 1.00 0.00 C ATOM 349 CG ARG A 32 6.664 -1.321 -8.625 1.00 0.00 C ATOM 350 CD ARG A 32 6.235 -1.291 -10.074 1.00 0.00 C ATOM 351 NE ARG A 32 7.339 -1.000 -10.982 1.00 0.00 N ATOM 352 CZ ARG A 32 7.243 -1.052 -12.315 1.00 0.00 C ATOM 353 NH1 ARG A 32 6.063 -1.318 -12.890 1.00 0.00 N ATOM 354 NH2 ARG A 32 8.313 -0.819 -13.069 1.00 0.00 N ATOM 0 H ARG A 32 5.512 0.799 -6.762 1.00 0.00 H new ATOM 0 HA ARG A 32 4.026 -0.573 -8.869 1.00 0.00 H new ATOM 0 HB2 ARG A 32 5.833 -1.634 -6.681 1.00 0.00 H new ATOM 0 HB3 ARG A 32 5.090 -2.597 -7.943 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.113 -0.365 -8.355 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.430 -2.084 -8.485 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.796 -2.253 -10.339 1.00 0.00 H new ATOM 0 HD3 ARG A 32 5.456 -0.539 -10.203 1.00 0.00 H new ATOM 0 HE ARG A 32 8.238 -0.741 -10.576 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.239 -1.481 -12.311 1.00 0.00 H new ATOM 0 HH12 ARG A 32 5.988 -1.358 -13.906 1.00 0.00 H new ATOM 0 HH21 ARG A 32 9.208 -0.600 -12.631 1.00 0.00 H new ATOM 0 HH22 ARG A 32 8.239 -0.859 -14.086 1.00 0.00 H new ATOM 368 N CYS A 33 2.916 -0.176 -5.947 1.00 0.00 N ATOM 369 CA CYS A 33 1.846 -0.451 -5.040 1.00 0.00 C ATOM 370 C CYS A 33 0.580 0.281 -5.484 1.00 0.00 C ATOM 371 O CYS A 33 0.546 1.523 -5.505 1.00 0.00 O ATOM 372 CB CYS A 33 2.229 -0.048 -3.618 1.00 0.00 C ATOM 373 SG CYS A 33 0.967 -0.401 -2.367 1.00 0.00 S ATOM 0 H CYS A 33 3.438 0.676 -5.741 1.00 0.00 H new ATOM 0 HA CYS A 33 1.650 -1.523 -5.047 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.148 -0.565 -3.343 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.447 1.020 -3.604 1.00 0.00 H new ATOM 0 HG CYS A 33 0.420 -1.553 -2.616 1.00 0.00 H new ATOM 378 N PRO A 34 -0.493 -0.480 -5.822 1.00 0.00 N ATOM 379 CA PRO A 34 -1.788 0.080 -6.286 1.00 0.00 C ATOM 380 C PRO A 34 -2.521 0.866 -5.195 1.00 0.00 C ATOM 381 O PRO A 34 -3.588 1.440 -5.420 1.00 0.00 O ATOM 382 CB PRO A 34 -2.598 -1.171 -6.655 1.00 0.00 C ATOM 383 CG PRO A 34 -1.987 -2.257 -5.855 1.00 0.00 C ATOM 384 CD PRO A 34 -0.523 -1.959 -5.828 1.00 0.00 C ATOM 0 HA PRO A 34 -1.648 0.787 -7.104 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.654 -1.046 -6.414 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.538 -1.382 -7.723 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.401 -2.282 -4.847 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -2.181 -3.231 -6.304 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -0.041 -2.377 -4.945 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.010 -2.371 -6.697 1.00 0.00 H new ATOM 392 N CYS A 35 -1.965 0.862 -4.015 1.00 0.00 N ATOM 393 CA CYS A 35 -2.541 1.593 -2.942 1.00 0.00 C ATOM 394 C CYS A 35 -2.001 3.000 -2.913 1.00 0.00 C ATOM 395 O CYS A 35 -2.693 3.938 -3.247 1.00 0.00 O ATOM 396 CB CYS A 35 -2.297 0.915 -1.608 1.00 0.00 C ATOM 397 SG CYS A 35 -3.028 -0.706 -1.479 1.00 0.00 S ATOM 0 H CYS A 35 -1.111 0.356 -3.781 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.618 1.626 -3.109 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.223 0.833 -1.444 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.693 1.546 -0.813 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.089 -1.596 -1.351 1.00 0.00 H new ATOM 402 N TYR A 36 -0.736 3.113 -2.595 1.00 0.00 N ATOM 403 CA TYR A 36 -0.061 4.391 -2.392 1.00 0.00 C ATOM 404 C TYR A 36 -0.174 5.342 -3.564 1.00 0.00 C ATOM 405 O TYR A 36 -0.598 6.485 -3.390 1.00 0.00 O ATOM 406 CB TYR A 36 1.397 4.142 -2.067 1.00 0.00 C ATOM 407 CG TYR A 36 2.275 5.364 -2.047 1.00 0.00 C ATOM 408 CD1 TYR A 36 2.227 6.263 -0.999 1.00 0.00 C ATOM 409 CD2 TYR A 36 3.152 5.617 -3.093 1.00 0.00 C ATOM 410 CE1 TYR A 36 3.030 7.380 -0.990 1.00 0.00 C ATOM 411 CE2 TYR A 36 3.954 6.726 -3.093 1.00 0.00 C ATOM 412 CZ TYR A 36 3.891 7.606 -2.039 1.00 0.00 C ATOM 413 OH TYR A 36 4.694 8.720 -2.032 1.00 0.00 O ATOM 0 H TYR A 36 -0.124 2.307 -2.465 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.567 4.881 -1.560 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.456 3.658 -1.092 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.799 3.439 -2.797 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.550 6.087 -0.176 1.00 0.00 H new ATOM 0 HD2 TYR A 36 3.202 4.926 -3.922 1.00 0.00 H new ATOM 0 HE1 TYR A 36 2.985 8.075 -0.165 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.631 6.908 -3.915 1.00 0.00 H new ATOM 0 HH TYR A 36 5.244 8.732 -2.843 1.00 0.00 H new ATOM 423 N LYS A 37 0.161 4.869 -4.748 1.00 0.00 N ATOM 424 CA LYS A 37 0.211 5.739 -5.907 1.00 0.00 C ATOM 425 C LYS A 37 -1.195 6.176 -6.328 1.00 0.00 C ATOM 426 O LYS A 37 -1.376 7.206 -6.973 1.00 0.00 O ATOM 427 CB LYS A 37 0.943 5.055 -7.054 1.00 0.00 C ATOM 428 CG LYS A 37 1.366 6.007 -8.153 1.00 0.00 C ATOM 429 CD LYS A 37 2.071 5.284 -9.272 1.00 0.00 C ATOM 430 CE LYS A 37 2.654 6.254 -10.280 1.00 0.00 C ATOM 431 NZ LYS A 37 3.751 7.074 -9.717 1.00 0.00 N ATOM 0 H LYS A 37 0.401 3.895 -4.933 1.00 0.00 H new ATOM 0 HA LYS A 37 0.766 6.638 -5.638 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.826 4.550 -6.662 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.298 4.286 -7.479 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.490 6.522 -8.547 1.00 0.00 H new ATOM 0 HG3 LYS A 37 2.025 6.771 -7.740 1.00 0.00 H new ATOM 0 HD2 LYS A 37 2.867 4.663 -8.861 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.371 4.615 -9.772 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.027 5.697 -11.140 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.864 6.912 -10.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.277 7.528 -10.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.353 7.805 -9.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.394 6.466 -9.171 1.00 0.00 H new ATOM 445 N SER A 38 -2.181 5.408 -5.936 1.00 0.00 N ATOM 446 CA SER A 38 -3.552 5.721 -6.239 1.00 0.00 C ATOM 447 C SER A 38 -4.233 6.354 -5.009 1.00 0.00 C ATOM 448 O SER A 38 -5.441 6.584 -5.003 1.00 0.00 O ATOM 449 CB SER A 38 -4.266 4.453 -6.675 1.00 0.00 C ATOM 450 OG SER A 38 -3.545 3.828 -7.737 1.00 0.00 O ATOM 0 H SER A 38 -2.054 4.550 -5.399 1.00 0.00 H new ATOM 0 HA SER A 38 -3.599 6.445 -7.053 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.355 3.768 -5.832 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.279 4.690 -7.002 1.00 0.00 H new ATOM 0 HG SER A 38 -4.010 3.010 -8.012 1.00 0.00 H new ATOM 456 N TYR A 39 -3.421 6.628 -3.973 1.00 0.00 N ATOM 457 CA TYR A 39 -3.865 7.269 -2.734 1.00 0.00 C ATOM 458 C TYR A 39 -4.888 6.440 -1.943 1.00 0.00 C ATOM 459 O TYR A 39 -5.726 6.971 -1.221 1.00 0.00 O ATOM 460 CB TYR A 39 -4.314 8.718 -2.991 1.00 0.00 C ATOM 461 CG TYR A 39 -3.135 9.650 -3.224 1.00 0.00 C ATOM 462 CD1 TYR A 39 -2.477 9.706 -4.450 1.00 0.00 C ATOM 463 CD2 TYR A 39 -2.661 10.446 -2.197 1.00 0.00 C ATOM 464 CE1 TYR A 39 -1.385 10.538 -4.635 1.00 0.00 C ATOM 465 CE2 TYR A 39 -1.576 11.269 -2.371 1.00 0.00 C ATOM 466 CZ TYR A 39 -0.941 11.317 -3.583 1.00 0.00 C ATOM 467 OH TYR A 39 0.157 12.130 -3.737 1.00 0.00 O ATOM 0 H TYR A 39 -2.426 6.405 -3.978 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.999 7.316 -2.074 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -4.973 8.744 -3.859 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.894 9.074 -2.139 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -2.823 9.092 -5.268 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -3.155 10.420 -1.237 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -0.885 10.578 -5.592 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -1.223 11.878 -1.552 1.00 0.00 H new ATOM 0 HH TYR A 39 0.330 12.608 -2.899 1.00 0.00 H new ATOM 477 N ASN A 40 -4.726 5.151 -2.007 1.00 0.00 N ATOM 478 CA ASN A 40 -5.574 4.198 -1.306 1.00 0.00 C ATOM 479 C ASN A 40 -4.834 3.671 -0.089 1.00 0.00 C ATOM 480 O ASN A 40 -3.617 3.869 0.049 1.00 0.00 O ATOM 481 CB ASN A 40 -5.909 3.024 -2.220 1.00 0.00 C ATOM 482 CG ASN A 40 -6.699 3.407 -3.442 1.00 0.00 C ATOM 483 OD1 ASN A 40 -7.564 4.275 -3.393 1.00 0.00 O ATOM 484 ND2 ASN A 40 -6.381 2.801 -4.553 1.00 0.00 N ATOM 0 H ASN A 40 -3.988 4.711 -2.557 1.00 0.00 H new ATOM 0 HA ASN A 40 -6.494 4.698 -1.003 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -4.982 2.545 -2.535 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.473 2.284 -1.652 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -6.858 3.044 -5.421 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -5.656 2.084 -4.553 1.00 0.00 H new ATOM 491 N SER A 41 -5.536 2.993 0.765 1.00 0.00 N ATOM 492 CA SER A 41 -4.981 2.447 1.963 1.00 0.00 C ATOM 493 C SER A 41 -4.883 0.933 1.847 1.00 0.00 C ATOM 494 O SER A 41 -5.441 0.339 0.919 1.00 0.00 O ATOM 495 CB SER A 41 -5.878 2.847 3.119 1.00 0.00 C ATOM 496 OG SER A 41 -7.237 2.545 2.817 1.00 0.00 O ATOM 0 H SER A 41 -6.530 2.800 0.646 1.00 0.00 H new ATOM 0 HA SER A 41 -3.975 2.831 2.131 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.574 2.321 4.024 1.00 0.00 H new ATOM 0 HB3 SER A 41 -5.771 3.913 3.319 1.00 0.00 H new ATOM 0 HG SER A 41 -7.806 2.806 3.571 1.00 0.00 H new ATOM 502 N CYS A 42 -4.192 0.304 2.774 1.00 0.00 N ATOM 503 CA CYS A 42 -4.063 -1.124 2.755 1.00 0.00 C ATOM 504 C CYS A 42 -5.122 -1.764 3.607 1.00 0.00 C ATOM 505 O CYS A 42 -4.877 -2.187 4.740 1.00 0.00 O ATOM 506 CB CYS A 42 -2.662 -1.610 3.126 1.00 0.00 C ATOM 507 SG CYS A 42 -1.410 -1.261 1.879 1.00 0.00 S ATOM 0 H CYS A 42 -3.714 0.766 3.547 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.216 -1.440 1.723 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.364 -1.144 4.065 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.696 -2.685 3.300 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.983 -1.094 0.724 1.00 0.00 H new ATOM 512 N ALA A 43 -6.305 -1.714 3.102 1.00 0.00 N ATOM 513 CA ALA A 43 -7.449 -2.320 3.727 1.00 0.00 C ATOM 514 C ALA A 43 -7.887 -3.516 2.911 1.00 0.00 C ATOM 515 O ALA A 43 -8.440 -3.357 1.826 1.00 0.00 O ATOM 516 CB ALA A 43 -8.583 -1.316 3.843 1.00 0.00 C ATOM 0 H ALA A 43 -6.518 -1.242 2.223 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.180 -2.647 4.732 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -9.442 -1.790 4.318 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.258 -0.468 4.445 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -8.864 -0.969 2.849 1.00 0.00 H new ATOM 522 N GLY A 44 -7.581 -4.702 3.397 1.00 0.00 N ATOM 523 CA GLY A 44 -7.960 -5.899 2.676 1.00 0.00 C ATOM 524 C GLY A 44 -6.829 -6.400 1.811 1.00 0.00 C ATOM 525 O GLY A 44 -7.024 -7.226 0.917 1.00 0.00 O ATOM 0 H GLY A 44 -7.081 -4.862 4.271 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.251 -6.675 3.384 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.831 -5.691 2.055 1.00 0.00 H new ATOM 529 N CYS A 45 -5.655 -5.884 2.065 1.00 0.00 N ATOM 530 CA CYS A 45 -4.482 -6.235 1.309 1.00 0.00 C ATOM 531 C CYS A 45 -3.868 -7.524 1.787 1.00 0.00 C ATOM 532 O CYS A 45 -4.215 -8.043 2.854 1.00 0.00 O ATOM 533 CB CYS A 45 -3.462 -5.120 1.339 1.00 0.00 C ATOM 534 SG CYS A 45 -4.024 -3.613 0.561 1.00 0.00 S ATOM 0 H CYS A 45 -5.485 -5.205 2.807 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.802 -6.385 0.278 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.199 -4.908 2.375 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.552 -5.458 0.842 1.00 0.00 H new ATOM 0 HG CYS A 45 -3.128 -2.684 0.717 1.00 0.00 H new ATOM 539 N HIS A 46 -2.950 -8.028 0.998 1.00 0.00 N ATOM 540 CA HIS A 46 -2.279 -9.277 1.270 1.00 0.00 C ATOM 541 C HIS A 46 -0.789 -8.977 1.390 1.00 0.00 C ATOM 542 O HIS A 46 0.055 -9.813 1.112 1.00 0.00 O ATOM 543 CB HIS A 46 -2.539 -10.239 0.096 1.00 0.00 C ATOM 544 CG HIS A 46 -2.308 -11.704 0.399 1.00 0.00 C ATOM 545 ND1 HIS A 46 -3.292 -12.545 0.871 1.00 0.00 N ATOM 546 CD2 HIS A 46 -1.205 -12.470 0.278 1.00 0.00 C ATOM 547 CE1 HIS A 46 -2.801 -13.751 1.025 1.00 0.00 C ATOM 548 NE2 HIS A 46 -1.539 -13.731 0.673 1.00 0.00 N ATOM 0 H HIS A 46 -2.643 -7.576 0.137 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.641 -9.738 2.189 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -3.569 -10.111 -0.236 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -1.898 -9.951 -0.737 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -0.235 -12.144 -0.068 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -3.344 -14.614 1.381 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -0.907 -14.532 0.692 1.00 0.00 H new ATOM 557 N CYS A 47 -0.484 -7.781 1.818 1.00 0.00 N ATOM 558 CA CYS A 47 0.884 -7.358 1.938 1.00 0.00 C ATOM 559 C CYS A 47 1.430 -7.618 3.324 1.00 0.00 C ATOM 560 O CYS A 47 0.680 -7.635 4.321 1.00 0.00 O ATOM 561 CB CYS A 47 1.076 -5.897 1.510 1.00 0.00 C ATOM 562 SG CYS A 47 -0.106 -4.740 2.175 1.00 0.00 S ATOM 0 H CYS A 47 -1.171 -7.078 2.091 1.00 0.00 H new ATOM 0 HA CYS A 47 1.466 -7.965 1.245 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.076 -5.579 1.806 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.034 -5.847 0.422 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.597 -4.019 1.211 1.00 0.00 H new ATOM 567 N VAL A 48 2.718 -7.835 3.377 1.00 0.00 N ATOM 568 CA VAL A 48 3.430 -8.152 4.590 1.00 0.00 C ATOM 569 C VAL A 48 4.510 -7.096 4.804 1.00 0.00 C ATOM 570 O VAL A 48 5.336 -6.866 3.915 1.00 0.00 O ATOM 571 CB VAL A 48 4.102 -9.562 4.482 1.00 0.00 C ATOM 572 CG1 VAL A 48 4.878 -9.915 5.742 1.00 0.00 C ATOM 573 CG2 VAL A 48 3.068 -10.645 4.179 1.00 0.00 C ATOM 0 H VAL A 48 3.319 -7.795 2.554 1.00 0.00 H new ATOM 0 HA VAL A 48 2.731 -8.164 5.426 1.00 0.00 H new ATOM 0 HB VAL A 48 4.809 -9.514 3.653 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.329 -10.901 5.627 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.661 -9.175 5.907 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.201 -9.923 6.596 1.00 0.00 H new ATOM 0 HG21 VAL A 48 3.564 -11.613 4.110 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.327 -10.674 4.977 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.574 -10.422 3.233 1.00 0.00 H new ATOM 583 N GLY A 49 4.472 -6.436 5.953 1.00 0.00 N ATOM 584 CA GLY A 49 5.458 -5.431 6.279 1.00 0.00 C ATOM 585 C GLY A 49 5.342 -4.210 5.397 1.00 0.00 C ATOM 586 O GLY A 49 6.361 -3.632 4.963 1.00 0.00 O ATOM 0 H GLY A 49 3.765 -6.583 6.673 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.342 -5.136 7.322 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.456 -5.857 6.177 1.00 0.00 H new ATOM 590 N CYS A 50 4.126 -3.782 5.149 1.00 0.00 N ATOM 591 CA CYS A 50 3.914 -2.714 4.228 1.00 0.00 C ATOM 592 C CYS A 50 4.065 -1.382 4.904 1.00 0.00 C ATOM 593 O CYS A 50 3.658 -1.201 6.055 1.00 0.00 O ATOM 594 CB CYS A 50 2.541 -2.793 3.561 1.00 0.00 C ATOM 595 SG CYS A 50 1.143 -2.172 4.534 1.00 0.00 S ATOM 0 H CYS A 50 3.280 -4.161 5.574 1.00 0.00 H new ATOM 0 HA CYS A 50 4.675 -2.816 3.454 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.582 -2.236 2.625 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.344 -3.834 3.304 1.00 0.00 H new ATOM 0 HG CYS A 50 0.182 -1.817 3.734 1.00 0.00 H new ATOM 600 N LYS A 51 4.698 -0.479 4.234 1.00 0.00 N ATOM 601 CA LYS A 51 4.738 0.866 4.703 1.00 0.00 C ATOM 602 C LYS A 51 3.826 1.667 3.809 1.00 0.00 C ATOM 603 O LYS A 51 4.210 2.043 2.703 1.00 0.00 O ATOM 604 CB LYS A 51 6.163 1.438 4.614 1.00 0.00 C ATOM 605 CG LYS A 51 7.237 0.610 5.304 1.00 0.00 C ATOM 606 CD LYS A 51 6.970 0.434 6.785 1.00 0.00 C ATOM 607 CE LYS A 51 8.092 -0.337 7.458 1.00 0.00 C ATOM 608 NZ LYS A 51 8.267 -1.703 6.903 1.00 0.00 N ATOM 0 H LYS A 51 5.195 -0.647 3.359 1.00 0.00 H new ATOM 0 HA LYS A 51 4.426 0.909 5.746 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.429 1.546 3.563 1.00 0.00 H new ATOM 0 HB3 LYS A 51 6.164 2.438 5.047 1.00 0.00 H new ATOM 0 HG2 LYS A 51 7.297 -0.370 4.830 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.206 1.090 5.167 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.863 1.411 7.256 1.00 0.00 H new ATOM 0 HD3 LYS A 51 6.027 -0.093 6.927 1.00 0.00 H new ATOM 0 HE2 LYS A 51 9.024 0.217 7.347 1.00 0.00 H new ATOM 0 HE3 LYS A 51 7.888 -0.408 8.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 8.910 -2.246 7.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 7.344 -2.181 6.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 8.669 -1.640 5.946 1.00 0.00 H new ATOM 622 N ASN A 52 2.602 1.825 4.221 1.00 0.00 N ATOM 623 CA ASN A 52 1.682 2.638 3.492 1.00 0.00 C ATOM 624 C ASN A 52 1.407 3.856 4.323 1.00 0.00 C ATOM 625 O ASN A 52 0.950 3.722 5.465 1.00 0.00 O ATOM 626 CB ASN A 52 0.356 1.905 3.201 1.00 0.00 C ATOM 627 CG ASN A 52 -0.556 2.668 2.218 1.00 0.00 C ATOM 628 OD1 ASN A 52 -0.499 3.881 2.082 1.00 0.00 O ATOM 629 ND2 ASN A 52 -1.413 1.969 1.548 1.00 0.00 N ATOM 0 H ASN A 52 2.219 1.397 5.064 1.00 0.00 H new ATOM 0 HA ASN A 52 2.121 2.894 2.528 1.00 0.00 H new ATOM 0 HB2 ASN A 52 0.575 0.919 2.792 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.179 1.750 4.138 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -2.050 2.430 0.898 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -1.452 0.957 1.669 1.00 0.00 H new ATOM 636 N PRO A 53 1.700 5.050 3.804 1.00 0.00 N ATOM 637 CA PRO A 53 1.400 6.300 4.495 1.00 0.00 C ATOM 638 C PRO A 53 -0.096 6.460 4.761 1.00 0.00 C ATOM 639 O PRO A 53 -0.498 7.185 5.660 1.00 0.00 O ATOM 640 CB PRO A 53 1.876 7.381 3.521 1.00 0.00 C ATOM 641 CG PRO A 53 2.875 6.699 2.668 1.00 0.00 C ATOM 642 CD PRO A 53 2.403 5.284 2.538 1.00 0.00 C ATOM 0 HA PRO A 53 1.883 6.348 5.471 1.00 0.00 H new ATOM 0 HB2 PRO A 53 1.049 7.773 2.928 1.00 0.00 H new ATOM 0 HB3 PRO A 53 2.317 8.226 4.050 1.00 0.00 H new ATOM 0 HG2 PRO A 53 2.948 7.178 1.692 1.00 0.00 H new ATOM 0 HG3 PRO A 53 3.867 6.741 3.118 1.00 0.00 H new ATOM 0 HD2 PRO A 53 1.742 5.157 1.681 1.00 0.00 H new ATOM 0 HD3 PRO A 53 3.235 4.592 2.405 1.00 0.00 H new ATOM 650 N HIS A 54 -0.914 5.777 3.987 1.00 0.00 N ATOM 651 CA HIS A 54 -2.342 5.855 4.155 1.00 0.00 C ATOM 652 C HIS A 54 -2.832 4.867 5.170 1.00 0.00 C ATOM 653 O HIS A 54 -3.265 3.761 4.825 1.00 0.00 O ATOM 654 CB HIS A 54 -3.130 5.647 2.860 1.00 0.00 C ATOM 655 CG HIS A 54 -2.984 6.708 1.836 1.00 0.00 C ATOM 656 ND1 HIS A 54 -3.923 7.687 1.639 1.00 0.00 N ATOM 657 CD2 HIS A 54 -2.018 6.927 0.928 1.00 0.00 C ATOM 658 CE1 HIS A 54 -3.548 8.456 0.662 1.00 0.00 C ATOM 659 NE2 HIS A 54 -2.388 8.022 0.204 1.00 0.00 N ATOM 0 H HIS A 54 -0.608 5.161 3.234 1.00 0.00 H new ATOM 0 HA HIS A 54 -2.522 6.874 4.498 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -2.823 4.699 2.419 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -4.187 5.554 3.111 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -1.118 6.345 0.796 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -4.094 9.309 0.286 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -1.858 8.436 -0.563 1.00 0.00 H new