USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=20 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 145:sc= 1.48 USER MOD Set 1.2: A 16 CYS SG : rot -137:sc= -1.47! USER MOD Set 1.3: A 28 CYS SG : rot -153:sc= -6.93! USER MOD Set 1.4: A 33 CYS SG : rot 92:sc= -1.62 USER MOD Set 1.5: A 35 CYS SG : rot 119:sc= 1.06 USER MOD Set 1.6: A 42 CYS SG : rot -8:sc= 1.52 USER MOD Set 1.7: A 45 CYS SG : rot -170:sc= -2.26! USER MOD Set 1.8: A 47 CYS SG : rot -132:sc= 0.068 USER MOD Set 1.9: A 50 CYS SG : rot 163:sc= 0.303 USER MOD Set 1.10: A 52 ASN : amide:sc= -0.482 K(o=-8.8,f=-16!) USER MOD Set 1.11: A 54 HIS : no HE2:sc= -0.423 K(o=-8.8,f=-9.4) USER MOD Single : A 13 LYS NZ :NH3+ -142:sc= 0.0591 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -33:sc= 0.207 USER MOD Single : A 27 THR OG1 : rot -148:sc= -0.504 USER MOD Single : A 30 ASN : amide:sc= 0.455 K(o=0.45,f=-6!) 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+ -170:sc= 0 (180deg=-0.0854) 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= 0.096 X(o=0.096,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0.0175 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ -137:sc= 0.683 (180deg=-0.347) USER MOD ----------------------------------------------------------------- ATOM 64 N PRO A 12 -8.002 -1.864 -5.377 1.00 0.00 N ATOM 65 CA PRO A 12 -6.898 -2.718 -5.686 1.00 0.00 C ATOM 66 C PRO A 12 -6.117 -3.034 -4.436 1.00 0.00 C ATOM 67 O PRO A 12 -5.684 -2.137 -3.691 1.00 0.00 O ATOM 68 CB PRO A 12 -6.045 -1.953 -6.670 1.00 0.00 C ATOM 69 CG PRO A 12 -6.781 -0.688 -6.977 1.00 0.00 C ATOM 70 CD PRO A 12 -7.810 -0.505 -5.896 1.00 0.00 C ATOM 0 HA PRO A 12 -7.228 -3.669 -6.105 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.064 -1.738 -6.247 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.881 -2.536 -7.576 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.096 0.160 -7.005 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.256 -0.746 -7.956 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.461 0.176 -5.120 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.738 -0.090 -6.290 1.00 0.00 H new ATOM 78 N LYS A 13 -5.936 -4.278 -4.219 1.00 0.00 N ATOM 79 CA LYS A 13 -5.325 -4.752 -3.016 1.00 0.00 C ATOM 80 C LYS A 13 -3.966 -5.350 -3.290 1.00 0.00 C ATOM 81 O LYS A 13 -3.831 -6.367 -3.990 1.00 0.00 O ATOM 82 CB LYS A 13 -6.282 -5.676 -2.244 1.00 0.00 C ATOM 83 CG LYS A 13 -6.881 -6.831 -3.053 1.00 0.00 C ATOM 84 CD LYS A 13 -8.025 -7.500 -2.294 1.00 0.00 C ATOM 85 CE LYS A 13 -7.573 -8.071 -0.965 1.00 0.00 C ATOM 86 NZ LYS A 13 -8.704 -8.547 -0.159 1.00 0.00 N ATOM 0 H LYS A 13 -6.207 -5.014 -4.871 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.135 -3.907 -2.354 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.747 -6.093 -1.391 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.098 -5.073 -1.845 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.245 -6.458 -4.010 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.106 -7.566 -3.271 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.820 -6.774 -2.124 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.447 -8.297 -2.905 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.881 -8.894 -1.141 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.027 -7.309 -0.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.534 -8.326 0.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.577 -8.077 -0.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.804 -9.576 -0.275 1.00 0.00 H new ATOM 100 N CYS A 14 -2.970 -4.713 -2.723 1.00 0.00 N ATOM 101 CA CYS A 14 -1.587 -5.025 -2.993 1.00 0.00 C ATOM 102 C CYS A 14 -1.108 -6.256 -2.233 1.00 0.00 C ATOM 103 O CYS A 14 -1.672 -6.634 -1.197 1.00 0.00 O ATOM 104 CB CYS A 14 -0.714 -3.809 -2.703 1.00 0.00 C ATOM 105 SG CYS A 14 -0.847 -3.200 -1.020 1.00 0.00 S ATOM 0 H CYS A 14 -3.098 -3.954 -2.053 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.501 -5.274 -4.051 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.326 -4.065 -2.905 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.984 -3.008 -3.391 1.00 0.00 H new ATOM 0 HG CYS A 14 0.310 -2.756 -0.626 1.00 0.00 H new ATOM 110 N ARG A 15 -0.070 -6.859 -2.765 1.00 0.00 N ATOM 111 CA ARG A 15 0.495 -8.112 -2.277 1.00 0.00 C ATOM 112 C ARG A 15 1.985 -7.901 -2.016 1.00 0.00 C ATOM 113 O ARG A 15 2.801 -8.835 -2.073 1.00 0.00 O ATOM 114 CB ARG A 15 0.289 -9.165 -3.373 1.00 0.00 C ATOM 115 CG ARG A 15 -1.172 -9.307 -3.785 1.00 0.00 C ATOM 116 CD ARG A 15 -1.348 -10.163 -5.021 1.00 0.00 C ATOM 117 NE ARG A 15 -0.926 -11.551 -4.825 1.00 0.00 N ATOM 118 CZ ARG A 15 -0.800 -12.444 -5.818 1.00 0.00 C ATOM 119 NH1 ARG A 15 -1.064 -12.082 -7.071 1.00 0.00 N ATOM 120 NH2 ARG A 15 -0.416 -13.691 -5.559 1.00 0.00 N ATOM 0 H ARG A 15 0.425 -6.486 -3.575 1.00 0.00 H new ATOM 0 HA ARG A 15 0.018 -8.439 -1.353 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.884 -8.896 -4.246 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.658 -10.128 -3.020 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.737 -9.744 -2.962 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.591 -8.318 -3.970 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.396 -10.147 -5.320 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.776 -9.728 -5.841 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.715 -11.858 -3.875 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.361 -11.128 -7.274 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.969 -12.759 -7.828 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.215 -13.974 -4.600 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.323 -14.364 -6.320 1.00 0.00 H new ATOM 134 N CYS A 16 2.308 -6.659 -1.709 1.00 0.00 N ATOM 135 CA CYS A 16 3.670 -6.191 -1.459 1.00 0.00 C ATOM 136 C CYS A 16 4.348 -7.007 -0.353 1.00 0.00 C ATOM 137 O CYS A 16 3.803 -7.186 0.732 1.00 0.00 O ATOM 138 CB CYS A 16 3.626 -4.721 -1.052 1.00 0.00 C ATOM 139 SG CYS A 16 2.710 -3.661 -2.191 1.00 0.00 S ATOM 0 H CYS A 16 1.611 -5.919 -1.622 1.00 0.00 H new ATOM 0 HA CYS A 16 4.250 -6.315 -2.374 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.177 -4.644 -0.062 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.647 -4.348 -0.969 1.00 0.00 H new ATOM 0 HG CYS A 16 3.369 -2.557 -2.381 1.00 0.00 H new ATOM 144 N GLY A 17 5.499 -7.526 -0.647 1.00 0.00 N ATOM 145 CA GLY A 17 6.225 -8.312 0.315 1.00 0.00 C ATOM 146 C GLY A 17 6.295 -9.717 -0.169 1.00 0.00 C ATOM 147 O GLY A 17 7.347 -10.364 -0.125 1.00 0.00 O ATOM 0 H GLY A 17 5.963 -7.422 -1.550 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.229 -7.909 0.451 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.731 -8.271 1.286 1.00 0.00 H new ATOM 257 N THR A 26 10.223 -0.243 1.397 1.00 0.00 N ATOM 258 CA THR A 26 9.304 0.635 0.724 1.00 0.00 C ATOM 259 C THR A 26 8.234 -0.138 -0.033 1.00 0.00 C ATOM 260 O THR A 26 7.766 0.327 -1.066 1.00 0.00 O ATOM 261 CB THR A 26 10.068 1.561 -0.247 1.00 0.00 C ATOM 262 OG1 THR A 26 10.985 0.789 -1.060 1.00 0.00 O ATOM 263 CG2 THR A 26 10.837 2.626 0.520 1.00 0.00 C ATOM 0 HA THR A 26 8.806 1.235 1.486 1.00 0.00 H new ATOM 0 HB THR A 26 9.340 2.050 -0.894 1.00 0.00 H new ATOM 0 HG1 THR A 26 11.330 0.035 -0.538 1.00 0.00 H new ATOM 0 HG21 THR A 26 11.368 3.268 -0.183 1.00 0.00 H new ATOM 0 HG22 THR A 26 10.141 3.227 1.105 1.00 0.00 H new ATOM 0 HG23 THR A 26 11.554 2.147 1.188 1.00 0.00 H new ATOM 271 N THR A 27 7.792 -1.264 0.539 1.00 0.00 N ATOM 272 CA THR A 27 6.793 -2.149 -0.068 1.00 0.00 C ATOM 273 C THR A 27 5.577 -1.396 -0.621 1.00 0.00 C ATOM 274 O THR A 27 5.283 -1.446 -1.808 1.00 0.00 O ATOM 275 CB THR A 27 6.324 -3.169 0.978 1.00 0.00 C ATOM 276 OG1 THR A 27 6.415 -2.584 2.309 1.00 0.00 O ATOM 277 CG2 THR A 27 7.112 -4.459 0.896 1.00 0.00 C ATOM 0 H THR A 27 8.122 -1.589 1.447 1.00 0.00 H new ATOM 0 HA THR A 27 7.273 -2.643 -0.913 1.00 0.00 H new ATOM 0 HB THR A 27 5.284 -3.420 0.770 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.620 -3.286 2.961 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.750 -5.155 1.653 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.986 -4.900 -0.093 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.168 -4.252 1.069 1.00 0.00 H new ATOM 285 N CYS A 28 4.857 -0.773 0.257 1.00 0.00 N ATOM 286 CA CYS A 28 3.728 0.046 -0.110 1.00 0.00 C ATOM 287 C CYS A 28 4.105 1.501 -0.370 1.00 0.00 C ATOM 288 O CYS A 28 3.278 2.293 -0.771 1.00 0.00 O ATOM 289 CB CYS A 28 2.624 -0.083 0.903 1.00 0.00 C ATOM 290 SG CYS A 28 1.934 -1.736 0.953 1.00 0.00 S ATOM 0 H CYS A 28 5.032 -0.814 1.261 1.00 0.00 H new ATOM 0 HA CYS A 28 3.356 -0.331 -1.063 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.007 0.178 1.889 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.834 0.631 0.669 1.00 0.00 H new ATOM 0 HG CYS A 28 0.702 -1.680 1.363 1.00 0.00 H new ATOM 295 N ARG A 29 5.348 1.830 -0.137 1.00 0.00 N ATOM 296 CA ARG A 29 5.811 3.214 -0.169 1.00 0.00 C ATOM 297 C ARG A 29 6.490 3.543 -1.521 1.00 0.00 C ATOM 298 O ARG A 29 7.375 4.400 -1.610 1.00 0.00 O ATOM 299 CB ARG A 29 6.778 3.432 1.006 1.00 0.00 C ATOM 300 CG ARG A 29 7.014 4.887 1.368 1.00 0.00 C ATOM 301 CD ARG A 29 8.007 5.018 2.505 1.00 0.00 C ATOM 302 NE ARG A 29 8.240 6.418 2.865 1.00 0.00 N ATOM 303 CZ ARG A 29 9.233 6.864 3.650 1.00 0.00 C ATOM 304 NH1 ARG A 29 10.089 6.004 4.209 1.00 0.00 N ATOM 305 NH2 ARG A 29 9.347 8.165 3.892 1.00 0.00 N ATOM 0 H ARG A 29 6.079 1.153 0.082 1.00 0.00 H new ATOM 0 HA ARG A 29 4.960 3.888 -0.070 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.389 2.912 1.881 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.736 2.972 0.762 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.384 5.426 0.496 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.069 5.351 1.652 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.637 4.476 3.375 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.951 4.554 2.218 1.00 0.00 H new ATOM 0 HE ARG A 29 7.594 7.112 2.488 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.990 5.003 4.040 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.842 6.348 4.805 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.682 8.820 3.482 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.100 8.509 4.488 1.00 0.00 H new ATOM 319 N ASN A 30 6.058 2.888 -2.565 1.00 0.00 N ATOM 320 CA ASN A 30 6.605 3.142 -3.888 1.00 0.00 C ATOM 321 C ASN A 30 5.470 3.308 -4.876 1.00 0.00 C ATOM 322 O ASN A 30 4.345 2.870 -4.617 1.00 0.00 O ATOM 323 CB ASN A 30 7.571 2.031 -4.351 1.00 0.00 C ATOM 324 CG ASN A 30 6.884 0.707 -4.592 1.00 0.00 C ATOM 325 OD1 ASN A 30 6.431 0.424 -5.686 1.00 0.00 O ATOM 326 ND2 ASN A 30 6.826 -0.105 -3.601 1.00 0.00 N ATOM 0 H ASN A 30 5.330 2.174 -2.534 1.00 0.00 H new ATOM 0 HA ASN A 30 7.190 4.060 -3.838 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.066 2.348 -5.269 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.349 1.898 -3.599 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.390 -1.020 -3.716 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.216 0.164 -2.698 1.00 0.00 H new ATOM 333 N SER A 31 5.772 3.894 -6.010 1.00 0.00 N ATOM 334 CA SER A 31 4.785 4.237 -7.025 1.00 0.00 C ATOM 335 C SER A 31 4.157 3.016 -7.742 1.00 0.00 C ATOM 336 O SER A 31 3.243 3.176 -8.545 1.00 0.00 O ATOM 337 CB SER A 31 5.441 5.152 -8.037 1.00 0.00 C ATOM 338 OG SER A 31 6.084 6.246 -7.379 1.00 0.00 O ATOM 0 H SER A 31 6.725 4.153 -6.265 1.00 0.00 H new ATOM 0 HA SER A 31 3.957 4.729 -6.515 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.170 4.593 -8.623 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.693 5.528 -8.735 1.00 0.00 H new ATOM 0 HG SER A 31 6.505 6.827 -8.046 1.00 0.00 H new ATOM 344 N ARG A 32 4.628 1.823 -7.457 1.00 0.00 N ATOM 345 CA ARG A 32 4.081 0.639 -8.100 1.00 0.00 C ATOM 346 C ARG A 32 3.035 -0.005 -7.202 1.00 0.00 C ATOM 347 O ARG A 32 2.461 -1.045 -7.530 1.00 0.00 O ATOM 348 CB ARG A 32 5.176 -0.366 -8.405 1.00 0.00 C ATOM 349 CG ARG A 32 6.296 0.159 -9.275 1.00 0.00 C ATOM 350 CD ARG A 32 7.339 -0.914 -9.494 1.00 0.00 C ATOM 351 NE ARG A 32 6.753 -2.085 -10.140 1.00 0.00 N ATOM 352 CZ ARG A 32 7.302 -3.289 -10.232 1.00 0.00 C ATOM 353 NH1 ARG A 32 8.464 -3.560 -9.646 1.00 0.00 N ATOM 354 NH2 ARG A 32 6.663 -4.237 -10.892 1.00 0.00 N ATOM 0 H ARG A 32 5.380 1.642 -6.792 1.00 0.00 H new ATOM 0 HA ARG A 32 3.618 0.945 -9.038 1.00 0.00 H new ATOM 0 HB2 ARG A 32 5.600 -0.717 -7.464 1.00 0.00 H new ATOM 0 HB3 ARG A 32 4.729 -1.231 -8.895 1.00 0.00 H new ATOM 0 HG2 ARG A 32 5.896 0.488 -10.234 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.753 1.029 -8.805 1.00 0.00 H new ATOM 0 HD2 ARG A 32 8.148 -0.521 -10.110 1.00 0.00 H new ATOM 0 HD3 ARG A 32 7.777 -1.202 -8.538 1.00 0.00 H new ATOM 0 HE ARG A 32 5.832 -1.966 -10.562 1.00 0.00 H new ATOM 0 HH11 ARG A 32 8.948 -2.836 -9.115 1.00 0.00 H new ATOM 0 HH12 ARG A 32 8.871 -4.492 -9.727 1.00 0.00 H new ATOM 0 HH21 ARG A 32 5.760 -4.039 -11.323 1.00 0.00 H new ATOM 0 HH22 ARG A 32 7.072 -5.168 -10.971 1.00 0.00 H new ATOM 368 N CYS A 33 2.806 0.600 -6.059 1.00 0.00 N ATOM 369 CA CYS A 33 1.823 0.107 -5.145 1.00 0.00 C ATOM 370 C CYS A 33 0.493 0.797 -5.423 1.00 0.00 C ATOM 371 O CYS A 33 0.408 2.034 -5.366 1.00 0.00 O ATOM 372 CB CYS A 33 2.260 0.331 -3.685 1.00 0.00 C ATOM 373 SG CYS A 33 1.093 -0.289 -2.437 1.00 0.00 S ATOM 0 H CYS A 33 3.295 1.439 -5.746 1.00 0.00 H new ATOM 0 HA CYS A 33 1.711 -0.968 -5.289 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.225 -0.152 -3.531 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.408 1.399 -3.525 1.00 0.00 H new ATOM 0 HG CYS A 33 1.415 -1.505 -2.108 1.00 0.00 H new ATOM 378 N PRO A 34 -0.574 0.011 -5.715 1.00 0.00 N ATOM 379 CA PRO A 34 -1.922 0.546 -6.018 1.00 0.00 C ATOM 380 C PRO A 34 -2.544 1.309 -4.841 1.00 0.00 C ATOM 381 O PRO A 34 -3.593 1.938 -4.956 1.00 0.00 O ATOM 382 CB PRO A 34 -2.755 -0.698 -6.318 1.00 0.00 C ATOM 383 CG PRO A 34 -1.984 -1.853 -5.779 1.00 0.00 C ATOM 384 CD PRO A 34 -0.537 -1.462 -5.825 1.00 0.00 C ATOM 0 HA PRO A 34 -1.879 1.263 -6.837 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.737 -0.632 -5.849 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.921 -0.807 -7.390 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.291 -2.081 -4.758 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -2.162 -2.749 -6.374 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.026 -1.912 -5.007 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.064 -1.783 -6.753 1.00 0.00 H new ATOM 392 N CYS A 35 -1.923 1.216 -3.720 1.00 0.00 N ATOM 393 CA CYS A 35 -2.348 1.953 -2.587 1.00 0.00 C ATOM 394 C CYS A 35 -1.679 3.303 -2.569 1.00 0.00 C ATOM 395 O CYS A 35 -2.329 4.330 -2.463 1.00 0.00 O ATOM 396 CB CYS A 35 -2.071 1.176 -1.334 1.00 0.00 C ATOM 397 SG CYS A 35 -3.138 -0.260 -1.152 1.00 0.00 S ATOM 0 H CYS A 35 -1.106 0.626 -3.563 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.424 2.118 -2.642 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.030 0.851 -1.336 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.199 1.830 -0.471 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.413 -1.338 -1.121 1.00 0.00 H new ATOM 402 N TYR A 36 -0.395 3.290 -2.715 1.00 0.00 N ATOM 403 CA TYR A 36 0.396 4.497 -2.736 1.00 0.00 C ATOM 404 C TYR A 36 0.024 5.389 -3.930 1.00 0.00 C ATOM 405 O TYR A 36 -0.390 6.531 -3.751 1.00 0.00 O ATOM 406 CB TYR A 36 1.884 4.141 -2.801 1.00 0.00 C ATOM 407 CG TYR A 36 2.818 5.330 -2.722 1.00 0.00 C ATOM 408 CD1 TYR A 36 3.228 6.000 -3.869 1.00 0.00 C ATOM 409 CD2 TYR A 36 3.283 5.780 -1.499 1.00 0.00 C ATOM 410 CE1 TYR A 36 4.066 7.083 -3.800 1.00 0.00 C ATOM 411 CE2 TYR A 36 4.128 6.862 -1.415 1.00 0.00 C ATOM 412 CZ TYR A 36 4.519 7.513 -2.564 1.00 0.00 C ATOM 413 OH TYR A 36 5.345 8.605 -2.476 1.00 0.00 O ATOM 0 H TYR A 36 0.150 2.435 -2.825 1.00 0.00 H new ATOM 0 HA TYR A 36 0.190 5.052 -1.821 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.117 3.457 -1.985 1.00 0.00 H new ATOM 0 HB3 TYR A 36 2.076 3.605 -3.731 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.880 5.661 -4.833 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.977 5.273 -0.596 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.370 7.596 -4.701 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.483 7.200 -0.453 1.00 0.00 H new ATOM 0 HH TYR A 36 5.568 8.772 -1.536 1.00 0.00 H new ATOM 423 N LYS A 37 0.129 4.851 -5.126 1.00 0.00 N ATOM 424 CA LYS A 37 -0.024 5.663 -6.323 1.00 0.00 C ATOM 425 C LYS A 37 -1.500 5.901 -6.669 1.00 0.00 C ATOM 426 O LYS A 37 -1.870 6.995 -7.072 1.00 0.00 O ATOM 427 CB LYS A 37 0.770 5.025 -7.493 1.00 0.00 C ATOM 428 CG LYS A 37 1.017 5.922 -8.725 1.00 0.00 C ATOM 429 CD LYS A 37 -0.233 6.113 -9.592 1.00 0.00 C ATOM 430 CE LYS A 37 0.023 7.035 -10.776 1.00 0.00 C ATOM 431 NZ LYS A 37 0.330 8.426 -10.359 1.00 0.00 N ATOM 0 H LYS A 37 0.318 3.864 -5.299 1.00 0.00 H new ATOM 0 HA LYS A 37 0.394 6.651 -6.133 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.736 4.696 -7.111 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.237 4.133 -7.821 1.00 0.00 H new ATOM 0 HG2 LYS A 37 1.373 6.897 -8.391 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.809 5.484 -9.332 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.572 5.143 -9.956 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.037 6.523 -8.981 1.00 0.00 H new ATOM 0 HE2 LYS A 37 0.854 6.644 -11.364 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.853 7.039 -11.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.329 9.047 -11.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.390 8.753 -9.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.267 8.454 -9.908 1.00 0.00 H new ATOM 445 N SER A 38 -2.341 4.905 -6.476 1.00 0.00 N ATOM 446 CA SER A 38 -3.749 5.039 -6.830 1.00 0.00 C ATOM 447 C SER A 38 -4.559 5.652 -5.676 1.00 0.00 C ATOM 448 O SER A 38 -5.780 5.844 -5.780 1.00 0.00 O ATOM 449 CB SER A 38 -4.301 3.678 -7.228 1.00 0.00 C ATOM 450 OG SER A 38 -3.494 3.090 -8.251 1.00 0.00 O ATOM 0 H SER A 38 -2.083 4.001 -6.081 1.00 0.00 H new ATOM 0 HA SER A 38 -3.837 5.719 -7.677 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.330 3.022 -6.358 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.327 3.784 -7.582 1.00 0.00 H new ATOM 0 HG SER A 38 -3.861 2.215 -8.495 1.00 0.00 H new ATOM 456 N TYR A 39 -3.853 5.971 -4.596 1.00 0.00 N ATOM 457 CA TYR A 39 -4.410 6.595 -3.406 1.00 0.00 C ATOM 458 C TYR A 39 -5.458 5.732 -2.714 1.00 0.00 C ATOM 459 O TYR A 39 -6.650 6.039 -2.720 1.00 0.00 O ATOM 460 CB TYR A 39 -4.915 8.029 -3.648 1.00 0.00 C ATOM 461 CG TYR A 39 -3.849 8.982 -4.150 1.00 0.00 C ATOM 462 CD1 TYR A 39 -3.013 9.657 -3.272 1.00 0.00 C ATOM 463 CD2 TYR A 39 -3.683 9.204 -5.503 1.00 0.00 C ATOM 464 CE1 TYR A 39 -2.037 10.525 -3.740 1.00 0.00 C ATOM 465 CE2 TYR A 39 -2.719 10.064 -5.975 1.00 0.00 C ATOM 466 CZ TYR A 39 -1.899 10.722 -5.098 1.00 0.00 C ATOM 467 OH TYR A 39 -0.924 11.584 -5.587 1.00 0.00 O ATOM 0 H TYR A 39 -2.850 5.797 -4.525 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.571 6.680 -2.715 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -5.730 7.999 -4.371 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -5.328 8.420 -2.718 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.124 9.504 -2.209 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -4.324 8.691 -6.205 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -1.391 11.042 -3.046 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -2.609 10.220 -7.038 1.00 0.00 H new ATOM 0 HH TYR A 39 -0.966 11.604 -6.566 1.00 0.00 H new ATOM 477 N ASN A 40 -5.017 4.601 -2.233 1.00 0.00 N ATOM 478 CA ASN A 40 -5.846 3.710 -1.436 1.00 0.00 C ATOM 479 C ASN A 40 -5.124 3.354 -0.160 1.00 0.00 C ATOM 480 O ASN A 40 -3.901 3.495 -0.063 1.00 0.00 O ATOM 481 CB ASN A 40 -6.238 2.406 -2.171 1.00 0.00 C ATOM 482 CG ASN A 40 -7.196 2.598 -3.323 1.00 0.00 C ATOM 483 OD1 ASN A 40 -8.420 2.645 -3.126 1.00 0.00 O ATOM 484 ND2 ASN A 40 -6.679 2.643 -4.523 1.00 0.00 N ATOM 0 H ASN A 40 -4.066 4.261 -2.379 1.00 0.00 H new ATOM 0 HA ASN A 40 -6.769 4.251 -1.230 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.332 1.928 -2.544 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.687 1.720 -1.453 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -7.288 2.719 -5.338 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -5.667 2.602 -4.644 1.00 0.00 H new ATOM 491 N SER A 41 -5.856 2.914 0.803 1.00 0.00 N ATOM 492 CA SER A 41 -5.307 2.498 2.049 1.00 0.00 C ATOM 493 C SER A 41 -5.246 0.970 2.100 1.00 0.00 C ATOM 494 O SER A 41 -6.011 0.280 1.394 1.00 0.00 O ATOM 495 CB SER A 41 -6.170 3.072 3.173 1.00 0.00 C ATOM 496 OG SER A 41 -7.563 2.868 2.904 1.00 0.00 O ATOM 0 H SER A 41 -6.871 2.831 0.747 1.00 0.00 H new ATOM 0 HA SER A 41 -4.289 2.868 2.168 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.905 2.598 4.118 1.00 0.00 H new ATOM 0 HB3 SER A 41 -5.969 4.138 3.283 1.00 0.00 H new ATOM 0 HG SER A 41 -8.096 3.241 3.637 1.00 0.00 H new ATOM 502 N CYS A 42 -4.358 0.429 2.917 1.00 0.00 N ATOM 503 CA CYS A 42 -4.207 -1.005 3.024 1.00 0.00 C ATOM 504 C CYS A 42 -5.217 -1.599 3.967 1.00 0.00 C ATOM 505 O CYS A 42 -4.897 -2.016 5.079 1.00 0.00 O ATOM 506 CB CYS A 42 -2.786 -1.432 3.393 1.00 0.00 C ATOM 507 SG CYS A 42 -1.578 -1.201 2.090 1.00 0.00 S ATOM 0 H CYS A 42 -3.731 0.966 3.516 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.399 -1.403 2.028 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.467 -0.869 4.270 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.799 -2.484 3.677 1.00 0.00 H new ATOM 0 HG CYS A 42 -2.184 -0.855 0.993 1.00 0.00 H new ATOM 512 N ALA A 43 -6.436 -1.545 3.544 1.00 0.00 N ATOM 513 CA ALA A 43 -7.529 -2.127 4.261 1.00 0.00 C ATOM 514 C ALA A 43 -7.903 -3.449 3.613 1.00 0.00 C ATOM 515 O ALA A 43 -8.604 -3.485 2.587 1.00 0.00 O ATOM 516 CB ALA A 43 -8.718 -1.175 4.294 1.00 0.00 C ATOM 0 H ALA A 43 -6.709 -1.087 2.674 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.230 -2.311 5.293 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -9.538 -1.636 4.844 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.428 -0.247 4.787 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -9.040 -0.959 3.275 1.00 0.00 H new ATOM 522 N GLY A 44 -7.381 -4.520 4.157 1.00 0.00 N ATOM 523 CA GLY A 44 -7.661 -5.835 3.632 1.00 0.00 C ATOM 524 C GLY A 44 -6.625 -6.299 2.620 1.00 0.00 C ATOM 525 O GLY A 44 -6.827 -7.294 1.931 1.00 0.00 O ATOM 0 H GLY A 44 -6.758 -4.508 4.965 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.703 -6.548 4.455 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.645 -5.832 3.163 1.00 0.00 H new ATOM 529 N CYS A 45 -5.524 -5.576 2.519 1.00 0.00 N ATOM 530 CA CYS A 45 -4.453 -5.966 1.611 1.00 0.00 C ATOM 531 C CYS A 45 -3.673 -7.113 2.225 1.00 0.00 C ATOM 532 O CYS A 45 -3.611 -7.238 3.444 1.00 0.00 O ATOM 533 CB CYS A 45 -3.505 -4.802 1.327 1.00 0.00 C ATOM 534 SG CYS A 45 -4.273 -3.371 0.556 1.00 0.00 S ATOM 0 H CYS A 45 -5.346 -4.722 3.048 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.902 -6.273 0.666 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.046 -4.489 2.265 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.701 -5.156 0.682 1.00 0.00 H new ATOM 0 HG CYS A 45 -3.351 -2.540 0.168 1.00 0.00 H new ATOM 539 N HIS A 46 -3.085 -7.937 1.397 1.00 0.00 N ATOM 540 CA HIS A 46 -2.333 -9.093 1.883 1.00 0.00 C ATOM 541 C HIS A 46 -0.849 -8.869 1.766 1.00 0.00 C ATOM 542 O HIS A 46 -0.066 -9.805 1.659 1.00 0.00 O ATOM 543 CB HIS A 46 -2.756 -10.389 1.190 1.00 0.00 C ATOM 544 CG HIS A 46 -4.131 -10.857 1.573 1.00 0.00 C ATOM 545 ND1 HIS A 46 -4.396 -11.530 2.744 1.00 0.00 N ATOM 546 CD2 HIS A 46 -5.316 -10.735 0.942 1.00 0.00 C ATOM 547 CE1 HIS A 46 -5.679 -11.800 2.812 1.00 0.00 C ATOM 548 NE2 HIS A 46 -6.258 -11.329 1.732 1.00 0.00 N ATOM 0 H HIS A 46 -3.105 -7.840 0.382 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.572 -9.206 2.941 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -2.719 -10.242 0.111 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -2.036 -11.171 1.430 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -5.488 -10.257 -0.011 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.174 -12.321 3.619 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -7.253 -11.396 1.517 1.00 0.00 H new ATOM 557 N CYS A 47 -0.473 -7.623 1.811 1.00 0.00 N ATOM 558 CA CYS A 47 0.906 -7.243 1.831 1.00 0.00 C ATOM 559 C CYS A 47 1.474 -7.492 3.220 1.00 0.00 C ATOM 560 O CYS A 47 0.759 -7.358 4.225 1.00 0.00 O ATOM 561 CB CYS A 47 1.068 -5.786 1.405 1.00 0.00 C ATOM 562 SG CYS A 47 -0.108 -4.655 2.151 1.00 0.00 S ATOM 0 H CYS A 47 -1.123 -6.837 1.835 1.00 0.00 H new ATOM 0 HA CYS A 47 1.464 -7.848 1.117 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.077 -5.458 1.655 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.973 -5.725 0.321 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.626 -3.898 1.230 1.00 0.00 H new ATOM 567 N VAL A 48 2.719 -7.857 3.282 1.00 0.00 N ATOM 568 CA VAL A 48 3.340 -8.235 4.536 1.00 0.00 C ATOM 569 C VAL A 48 4.257 -7.125 5.033 1.00 0.00 C ATOM 570 O VAL A 48 5.223 -6.760 4.355 1.00 0.00 O ATOM 571 CB VAL A 48 4.139 -9.564 4.389 1.00 0.00 C ATOM 572 CG1 VAL A 48 4.760 -9.992 5.715 1.00 0.00 C ATOM 573 CG2 VAL A 48 3.244 -10.669 3.845 1.00 0.00 C ATOM 0 H VAL A 48 3.339 -7.904 2.474 1.00 0.00 H new ATOM 0 HA VAL A 48 2.547 -8.392 5.267 1.00 0.00 H new ATOM 0 HB VAL A 48 4.949 -9.385 3.681 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.310 -10.923 5.576 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.442 -9.217 6.065 1.00 0.00 H new ATOM 0 HG13 VAL A 48 3.973 -10.143 6.454 1.00 0.00 H new ATOM 0 HG21 VAL A 48 3.820 -11.590 3.749 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.411 -10.832 4.528 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.860 -10.378 2.867 1.00 0.00 H new ATOM 583 N GLY A 49 3.910 -6.564 6.195 1.00 0.00 N ATOM 584 CA GLY A 49 4.705 -5.522 6.837 1.00 0.00 C ATOM 585 C GLY A 49 4.843 -4.280 5.989 1.00 0.00 C ATOM 586 O GLY A 49 5.899 -3.624 5.993 1.00 0.00 O ATOM 0 H GLY A 49 3.070 -6.821 6.714 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.245 -5.256 7.789 1.00 0.00 H new ATOM 0 HA3 GLY A 49 5.697 -5.915 7.061 1.00 0.00 H new ATOM 590 N CYS A 50 3.776 -3.937 5.299 1.00 0.00 N ATOM 591 CA CYS A 50 3.780 -2.861 4.346 1.00 0.00 C ATOM 592 C CYS A 50 4.022 -1.533 5.011 1.00 0.00 C ATOM 593 O CYS A 50 3.521 -1.263 6.115 1.00 0.00 O ATOM 594 CB CYS A 50 2.446 -2.785 3.610 1.00 0.00 C ATOM 595 SG CYS A 50 1.058 -2.145 4.598 1.00 0.00 S ATOM 0 H CYS A 50 2.875 -4.406 5.389 1.00 0.00 H new ATOM 0 HA CYS A 50 4.588 -3.068 3.644 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.569 -2.152 2.731 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.188 -3.782 3.252 1.00 0.00 H new ATOM 0 HG CYS A 50 0.090 -1.788 3.807 1.00 0.00 H new ATOM 600 N LYS A 51 4.798 -0.720 4.382 1.00 0.00 N ATOM 601 CA LYS A 51 4.954 0.612 4.844 1.00 0.00 C ATOM 602 C LYS A 51 4.224 1.508 3.907 1.00 0.00 C ATOM 603 O LYS A 51 4.714 1.830 2.840 1.00 0.00 O ATOM 604 CB LYS A 51 6.427 1.006 4.957 1.00 0.00 C ATOM 605 CG LYS A 51 7.211 0.146 5.931 1.00 0.00 C ATOM 606 CD LYS A 51 6.601 0.192 7.330 1.00 0.00 C ATOM 607 CE LYS A 51 7.351 -0.703 8.297 1.00 0.00 C ATOM 608 NZ LYS A 51 7.367 -2.113 7.854 1.00 0.00 N ATOM 0 H LYS A 51 5.334 -0.955 3.547 1.00 0.00 H new ATOM 0 HA LYS A 51 4.541 0.702 5.849 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.889 0.939 3.972 1.00 0.00 H new ATOM 0 HB3 LYS A 51 6.493 2.048 5.270 1.00 0.00 H new ATOM 0 HG2 LYS A 51 7.231 -0.884 5.575 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.245 0.489 5.972 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.613 1.218 7.699 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.557 -0.117 7.282 1.00 0.00 H new ATOM 0 HE2 LYS A 51 8.375 -0.345 8.401 1.00 0.00 H new ATOM 0 HE3 LYS A 51 6.889 -0.639 9.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 7.183 -2.735 8.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 6.631 -2.259 7.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 8.298 -2.339 7.449 1.00 0.00 H new ATOM 622 N ASN A 52 3.014 1.812 4.259 1.00 0.00 N ATOM 623 CA ASN A 52 2.203 2.706 3.490 1.00 0.00 C ATOM 624 C ASN A 52 2.068 3.955 4.301 1.00 0.00 C ATOM 625 O ASN A 52 1.563 3.895 5.434 1.00 0.00 O ATOM 626 CB ASN A 52 0.807 2.103 3.218 1.00 0.00 C ATOM 627 CG ASN A 52 -0.072 2.957 2.284 1.00 0.00 C ATOM 628 OD1 ASN A 52 0.072 4.176 2.183 1.00 0.00 O ATOM 629 ND2 ASN A 52 -1.002 2.321 1.619 1.00 0.00 N ATOM 0 H ASN A 52 2.557 1.445 5.094 1.00 0.00 H new ATOM 0 HA ASN A 52 2.662 2.899 2.520 1.00 0.00 H new ATOM 0 HB2 ASN A 52 0.929 1.112 2.780 1.00 0.00 H new ATOM 0 HB3 ASN A 52 0.288 1.970 4.167 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.628 2.835 1.000 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -1.101 1.311 1.720 1.00 0.00 H new ATOM 636 N PRO A 53 2.562 5.080 3.794 1.00 0.00 N ATOM 637 CA PRO A 53 2.463 6.367 4.474 1.00 0.00 C ATOM 638 C PRO A 53 1.030 6.720 4.869 1.00 0.00 C ATOM 639 O PRO A 53 0.797 7.264 5.938 1.00 0.00 O ATOM 640 CB PRO A 53 2.987 7.355 3.443 1.00 0.00 C ATOM 641 CG PRO A 53 3.922 6.561 2.616 1.00 0.00 C ATOM 642 CD PRO A 53 3.337 5.187 2.538 1.00 0.00 C ATOM 0 HA PRO A 53 3.019 6.369 5.411 1.00 0.00 H new ATOM 0 HB2 PRO A 53 2.178 7.769 2.842 1.00 0.00 H new ATOM 0 HB3 PRO A 53 3.492 8.195 3.919 1.00 0.00 H new ATOM 0 HG2 PRO A 53 4.030 6.996 1.622 1.00 0.00 H new ATOM 0 HG3 PRO A 53 4.916 6.537 3.064 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.701 5.069 1.661 1.00 0.00 H new ATOM 0 HD3 PRO A 53 4.111 4.422 2.476 1.00 0.00 H new ATOM 650 N HIS A 54 0.079 6.368 4.040 1.00 0.00 N ATOM 651 CA HIS A 54 -1.277 6.698 4.304 1.00 0.00 C ATOM 652 C HIS A 54 -2.138 5.474 4.540 1.00 0.00 C ATOM 653 O HIS A 54 -2.528 4.758 3.615 1.00 0.00 O ATOM 654 CB HIS A 54 -1.860 7.629 3.247 1.00 0.00 C ATOM 655 CG HIS A 54 -1.842 7.137 1.822 1.00 0.00 C ATOM 656 ND1 HIS A 54 -2.980 6.806 1.141 1.00 0.00 N ATOM 657 CD2 HIS A 54 -0.828 6.988 0.939 1.00 0.00 C ATOM 658 CE1 HIS A 54 -2.680 6.481 -0.085 1.00 0.00 C ATOM 659 NE2 HIS A 54 -1.377 6.582 -0.249 1.00 0.00 N ATOM 0 H HIS A 54 0.232 5.850 3.175 1.00 0.00 H new ATOM 0 HA HIS A 54 -1.282 7.254 5.241 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -2.893 7.846 3.518 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -1.315 8.572 3.287 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -3.922 6.812 1.533 1.00 0.00 H new ATOM 0 HD2 HIS A 54 0.221 7.158 1.134 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -3.386 6.178 -0.844 1.00 0.00 H new