USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=18 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 -34:sc= 1.45 USER MOD Set 1.2: A 16 CYS SG : rot 89:sc= 0.608 USER MOD Set 1.3: A 27 THR OG1 : rot -133:sc= 1.28 USER MOD Set 1.4: A 28 CYS SG : rot -96:sc= 0.357 USER MOD Set 1.5: A 33 CYS SG : rot 91:sc= -1.55! USER MOD Set 1.6: A 35 CYS SG : rot -53:sc= 1.12 USER MOD Set 1.7: A 42 CYS SG : rot -99:sc= 2.36 USER MOD Set 1.8: A 45 CYS SG : rot 165:sc= -1.22! USER MOD Set 1.9: A 47 CYS SG : rot -161:sc= -2.28! USER MOD Set 1.10: A 50 CYS SG : rot 120:sc= -0.0253 USER MOD Set 1.11: A 52 ASN : amide:sc= 2.28 K(o=3.9,f=-7.2!) USER MOD Set 1.12: A 54 HIS : no HD1:sc= -0.452 X(o=3.9,f=4) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 39:sc= 0.449 USER MOD Single : A 30 ASN : amide:sc= 1.54 K(o=1.5,f=-5.7!) 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+ 172:sc=-0.00569 (180deg=-0.0843) 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= 0.685 K(o=0.68,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0.0197 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ -164:sc= -0.0595 (180deg=-0.277) USER MOD ----------------------------------------------------------------- ATOM 64 N PRO A 12 -8.116 -0.491 -4.656 1.00 0.00 N ATOM 65 CA PRO A 12 -6.862 -1.169 -4.979 1.00 0.00 C ATOM 66 C PRO A 12 -6.213 -1.831 -3.797 1.00 0.00 C ATOM 67 O PRO A 12 -6.070 -1.243 -2.719 1.00 0.00 O ATOM 68 CB PRO A 12 -5.951 -0.083 -5.529 1.00 0.00 C ATOM 69 CG PRO A 12 -6.713 1.198 -5.420 1.00 0.00 C ATOM 70 CD PRO A 12 -8.158 0.851 -5.232 1.00 0.00 C ATOM 0 HA PRO A 12 -7.052 -1.976 -5.686 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.021 -0.032 -4.963 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.682 -0.289 -6.565 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.349 1.790 -4.580 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.578 1.802 -6.318 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.657 1.557 -4.568 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.700 0.865 -6.178 1.00 0.00 H new ATOM 78 N LYS A 13 -5.834 -3.040 -4.009 1.00 0.00 N ATOM 79 CA LYS A 13 -5.260 -3.870 -3.000 1.00 0.00 C ATOM 80 C LYS A 13 -4.028 -4.532 -3.543 1.00 0.00 C ATOM 81 O LYS A 13 -3.899 -4.709 -4.753 1.00 0.00 O ATOM 82 CB LYS A 13 -6.289 -4.884 -2.475 1.00 0.00 C ATOM 83 CG LYS A 13 -6.891 -5.808 -3.527 1.00 0.00 C ATOM 84 CD LYS A 13 -8.107 -6.549 -2.976 1.00 0.00 C ATOM 85 CE LYS A 13 -7.776 -7.366 -1.733 1.00 0.00 C ATOM 86 NZ LYS A 13 -8.977 -8.005 -1.156 1.00 0.00 N ATOM 0 H LYS A 13 -5.915 -3.498 -4.917 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.966 -3.260 -2.146 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.813 -5.495 -1.708 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.098 -4.337 -1.990 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.181 -5.227 -4.403 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.141 -6.527 -3.856 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.890 -5.829 -2.736 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.506 -7.209 -3.746 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.044 -8.133 -1.987 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.315 -6.720 -0.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.708 -8.551 -0.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.666 -7.273 -0.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.403 -8.642 -1.859 1.00 0.00 H new ATOM 100 N CYS A 14 -3.116 -4.852 -2.680 1.00 0.00 N ATOM 101 CA CYS A 14 -1.854 -5.390 -3.094 1.00 0.00 C ATOM 102 C CYS A 14 -1.480 -6.595 -2.257 1.00 0.00 C ATOM 103 O CYS A 14 -2.167 -6.934 -1.272 1.00 0.00 O ATOM 104 CB CYS A 14 -0.785 -4.320 -2.948 1.00 0.00 C ATOM 105 SG CYS A 14 -0.623 -3.712 -1.268 1.00 0.00 S ATOM 0 H CYS A 14 -3.222 -4.749 -1.671 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.932 -5.705 -4.135 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.173 -4.725 -3.276 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.022 -3.486 -3.609 1.00 0.00 H new ATOM 0 HG CYS A 14 -1.790 -3.703 -0.695 1.00 0.00 H new ATOM 110 N ARG A 15 -0.394 -7.205 -2.626 1.00 0.00 N ATOM 111 CA ARG A 15 0.142 -8.376 -1.967 1.00 0.00 C ATOM 112 C ARG A 15 1.654 -8.225 -1.832 1.00 0.00 C ATOM 113 O ARG A 15 2.412 -9.192 -1.947 1.00 0.00 O ATOM 114 CB ARG A 15 -0.221 -9.616 -2.783 1.00 0.00 C ATOM 115 CG ARG A 15 0.152 -9.513 -4.246 1.00 0.00 C ATOM 116 CD ARG A 15 -0.252 -10.740 -5.004 1.00 0.00 C ATOM 117 NE ARG A 15 -0.014 -10.587 -6.437 1.00 0.00 N ATOM 118 CZ ARG A 15 -0.325 -11.488 -7.359 1.00 0.00 C ATOM 119 NH1 ARG A 15 -0.843 -12.665 -7.003 1.00 0.00 N ATOM 120 NH2 ARG A 15 -0.113 -11.214 -8.637 1.00 0.00 N ATOM 0 H ARG A 15 0.168 -6.897 -3.420 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.282 -8.483 -0.969 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.278 -10.483 -2.350 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.294 -9.792 -2.702 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.329 -8.639 -4.684 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.228 -9.365 -4.339 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.306 -11.599 -4.631 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.308 -10.945 -4.829 1.00 0.00 H new ATOM 0 HE ARG A 15 0.425 -9.722 -6.752 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.002 -12.875 -6.018 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.080 -13.354 -7.716 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.287 -10.315 -8.906 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.350 -11.902 -9.352 1.00 0.00 H new ATOM 134 N CYS A 16 2.072 -7.004 -1.567 1.00 0.00 N ATOM 135 CA CYS A 16 3.484 -6.662 -1.409 1.00 0.00 C ATOM 136 C CYS A 16 4.112 -7.432 -0.242 1.00 0.00 C ATOM 137 O CYS A 16 3.450 -7.739 0.741 1.00 0.00 O ATOM 138 CB CYS A 16 3.638 -5.162 -1.161 1.00 0.00 C ATOM 139 SG CYS A 16 2.919 -4.100 -2.428 1.00 0.00 S ATOM 0 H CYS A 16 1.442 -6.210 -1.453 1.00 0.00 H new ATOM 0 HA CYS A 16 3.998 -6.939 -2.329 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.180 -4.919 -0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.700 -4.931 -1.075 1.00 0.00 H new ATOM 0 HG CYS A 16 1.674 -3.862 -2.139 1.00 0.00 H new ATOM 144 N GLY A 17 5.367 -7.759 -0.376 1.00 0.00 N ATOM 145 CA GLY A 17 6.074 -8.448 0.672 1.00 0.00 C ATOM 146 C GLY A 17 6.081 -9.945 0.477 1.00 0.00 C ATOM 147 O GLY A 17 6.920 -10.646 1.053 1.00 0.00 O ATOM 0 H GLY A 17 5.926 -7.559 -1.205 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.101 -8.085 0.712 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.615 -8.212 1.632 1.00 0.00 H new ATOM 257 N THR A 26 10.024 -0.721 1.546 1.00 0.00 N ATOM 258 CA THR A 26 9.191 0.378 1.117 1.00 0.00 C ATOM 259 C THR A 26 8.151 -0.163 0.121 1.00 0.00 C ATOM 260 O THR A 26 7.857 0.443 -0.909 1.00 0.00 O ATOM 261 CB THR A 26 10.131 1.412 0.439 1.00 0.00 C ATOM 262 OG1 THR A 26 11.263 1.604 1.296 1.00 0.00 O ATOM 263 CG2 THR A 26 9.456 2.759 0.244 1.00 0.00 C ATOM 0 HA THR A 26 8.659 0.848 1.944 1.00 0.00 H new ATOM 0 HB THR A 26 10.412 1.028 -0.542 1.00 0.00 H new ATOM 0 HG1 THR A 26 11.527 0.745 1.686 1.00 0.00 H new ATOM 0 HG21 THR A 26 10.152 3.449 -0.233 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.576 2.637 -0.387 1.00 0.00 H new ATOM 0 HG23 THR A 26 9.155 3.159 1.212 1.00 0.00 H new ATOM 271 N THR A 27 7.569 -1.277 0.499 1.00 0.00 N ATOM 272 CA THR A 27 6.626 -2.027 -0.299 1.00 0.00 C ATOM 273 C THR A 27 5.468 -1.177 -0.831 1.00 0.00 C ATOM 274 O THR A 27 5.304 -0.975 -2.031 1.00 0.00 O ATOM 275 CB THR A 27 6.021 -3.095 0.618 1.00 0.00 C ATOM 276 OG1 THR A 27 5.757 -2.496 1.920 1.00 0.00 O ATOM 277 CG2 THR A 27 6.897 -4.321 0.760 1.00 0.00 C ATOM 0 H THR A 27 7.747 -1.703 1.408 1.00 0.00 H new ATOM 0 HA THR A 27 7.160 -2.431 -1.159 1.00 0.00 H new ATOM 0 HB THR A 27 5.094 -3.444 0.163 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.086 -3.090 2.626 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.413 -5.039 1.422 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.049 -4.775 -0.219 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.861 -4.033 1.180 1.00 0.00 H new ATOM 285 N CYS A 28 4.687 -0.724 0.078 1.00 0.00 N ATOM 286 CA CYS A 28 3.506 0.030 -0.193 1.00 0.00 C ATOM 287 C CYS A 28 3.740 1.525 -0.276 1.00 0.00 C ATOM 288 O CYS A 28 2.832 2.281 -0.565 1.00 0.00 O ATOM 289 CB CYS A 28 2.451 -0.371 0.799 1.00 0.00 C ATOM 290 SG CYS A 28 2.112 -2.140 0.691 1.00 0.00 S ATOM 0 H CYS A 28 4.854 -0.871 1.074 1.00 0.00 H new ATOM 0 HA CYS A 28 3.153 -0.211 -1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.779 -0.120 1.808 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.536 0.192 0.612 1.00 0.00 H new ATOM 0 HG CYS A 28 1.083 -2.338 -0.078 1.00 0.00 H new ATOM 295 N ARG A 29 4.947 1.941 0.000 1.00 0.00 N ATOM 296 CA ARG A 29 5.265 3.357 0.050 1.00 0.00 C ATOM 297 C ARG A 29 5.872 3.849 -1.274 1.00 0.00 C ATOM 298 O ARG A 29 6.095 5.047 -1.466 1.00 0.00 O ATOM 299 CB ARG A 29 6.189 3.651 1.252 1.00 0.00 C ATOM 300 CG ARG A 29 6.573 5.112 1.433 1.00 0.00 C ATOM 301 CD ARG A 29 7.512 5.304 2.606 1.00 0.00 C ATOM 302 NE ARG A 29 8.062 6.664 2.652 1.00 0.00 N ATOM 303 CZ ARG A 29 8.586 7.244 3.740 1.00 0.00 C ATOM 304 NH1 ARG A 29 8.527 6.636 4.919 1.00 0.00 N ATOM 305 NH2 ARG A 29 9.171 8.434 3.647 1.00 0.00 N ATOM 0 H ARG A 29 5.734 1.323 0.195 1.00 0.00 H new ATOM 0 HA ARG A 29 4.338 3.913 0.190 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.696 3.306 2.161 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.100 3.064 1.141 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.048 5.479 0.523 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.673 5.708 1.586 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.980 5.096 3.534 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.328 4.585 2.539 1.00 0.00 H new ATOM 0 HE ARG A 29 8.044 7.209 1.790 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.081 5.722 5.000 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.928 7.083 5.744 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.222 8.908 2.745 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.569 8.873 4.477 1.00 0.00 H new ATOM 319 N ASN A 30 6.114 2.954 -2.183 1.00 0.00 N ATOM 320 CA ASN A 30 6.683 3.360 -3.458 1.00 0.00 C ATOM 321 C ASN A 30 5.585 3.389 -4.509 1.00 0.00 C ATOM 322 O ASN A 30 4.547 2.738 -4.347 1.00 0.00 O ATOM 323 CB ASN A 30 7.875 2.479 -3.906 1.00 0.00 C ATOM 324 CG ASN A 30 7.479 1.129 -4.457 1.00 0.00 C ATOM 325 OD1 ASN A 30 7.235 0.988 -5.640 1.00 0.00 O ATOM 326 ND2 ASN A 30 7.437 0.141 -3.626 1.00 0.00 N ATOM 0 H ASN A 30 5.935 1.955 -2.082 1.00 0.00 H new ATOM 0 HA ASN A 30 7.098 4.360 -3.333 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.443 3.016 -4.666 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.541 2.330 -3.056 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.193 -0.793 -3.956 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.648 0.295 -2.640 1.00 0.00 H new ATOM 333 N SER A 31 5.817 4.115 -5.576 1.00 0.00 N ATOM 334 CA SER A 31 4.819 4.355 -6.606 1.00 0.00 C ATOM 335 C SER A 31 4.423 3.117 -7.424 1.00 0.00 C ATOM 336 O SER A 31 3.501 3.186 -8.229 1.00 0.00 O ATOM 337 CB SER A 31 5.295 5.472 -7.519 1.00 0.00 C ATOM 338 OG SER A 31 5.585 6.643 -6.761 1.00 0.00 O ATOM 0 H SER A 31 6.714 4.564 -5.761 1.00 0.00 H new ATOM 0 HA SER A 31 3.907 4.645 -6.083 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.185 5.153 -8.062 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.530 5.693 -8.263 1.00 0.00 H new ATOM 0 HG SER A 31 5.892 7.354 -7.362 1.00 0.00 H new ATOM 344 N ARG A 32 5.091 2.000 -7.241 1.00 0.00 N ATOM 345 CA ARG A 32 4.727 0.809 -7.987 1.00 0.00 C ATOM 346 C ARG A 32 3.671 0.006 -7.244 1.00 0.00 C ATOM 347 O ARG A 32 3.150 -0.984 -7.763 1.00 0.00 O ATOM 348 CB ARG A 32 5.938 -0.055 -8.319 1.00 0.00 C ATOM 349 CG ARG A 32 6.997 0.661 -9.134 1.00 0.00 C ATOM 350 CD ARG A 32 8.185 -0.239 -9.405 1.00 0.00 C ATOM 351 NE ARG A 32 9.296 0.488 -10.028 1.00 0.00 N ATOM 352 CZ ARG A 32 10.595 0.282 -9.750 1.00 0.00 C ATOM 353 NH1 ARG A 32 10.971 -0.758 -9.004 1.00 0.00 N ATOM 354 NH2 ARG A 32 11.513 1.079 -10.266 1.00 0.00 N ATOM 0 H ARG A 32 5.874 1.888 -6.597 1.00 0.00 H new ATOM 0 HA ARG A 32 4.303 1.141 -8.935 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.386 -0.409 -7.390 1.00 0.00 H new ATOM 0 HB3 ARG A 32 5.605 -0.936 -8.868 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.568 0.995 -10.079 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.328 1.553 -8.601 1.00 0.00 H new ATOM 0 HD2 ARG A 32 8.523 -0.684 -8.469 1.00 0.00 H new ATOM 0 HD3 ARG A 32 7.878 -1.058 -10.055 1.00 0.00 H new ATOM 0 HE ARG A 32 9.067 1.200 -10.721 1.00 0.00 H new ATOM 0 HH11 ARG A 32 10.271 -1.404 -8.640 1.00 0.00 H new ATOM 0 HH12 ARG A 32 11.959 -0.907 -8.798 1.00 0.00 H new ATOM 0 HH21 ARG A 32 11.236 1.849 -10.874 1.00 0.00 H new ATOM 0 HH22 ARG A 32 12.499 0.924 -10.056 1.00 0.00 H new ATOM 368 N CYS A 33 3.357 0.430 -6.028 1.00 0.00 N ATOM 369 CA CYS A 33 2.304 -0.196 -5.270 1.00 0.00 C ATOM 370 C CYS A 33 0.983 0.416 -5.717 1.00 0.00 C ATOM 371 O CYS A 33 0.825 1.647 -5.672 1.00 0.00 O ATOM 372 CB CYS A 33 2.503 0.009 -3.761 1.00 0.00 C ATOM 373 SG CYS A 33 1.230 -0.766 -2.718 1.00 0.00 S ATOM 0 H CYS A 33 3.821 1.205 -5.553 1.00 0.00 H new ATOM 0 HA CYS A 33 2.312 -1.271 -5.450 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.478 -0.389 -3.479 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.523 1.079 -3.552 1.00 0.00 H new ATOM 0 HG CYS A 33 1.604 -1.970 -2.400 1.00 0.00 H new ATOM 378 N PRO A 34 0.012 -0.420 -6.150 1.00 0.00 N ATOM 379 CA PRO A 34 -1.276 0.051 -6.670 1.00 0.00 C ATOM 380 C PRO A 34 -2.025 0.905 -5.665 1.00 0.00 C ATOM 381 O PRO A 34 -2.676 1.856 -6.026 1.00 0.00 O ATOM 382 CB PRO A 34 -2.056 -1.237 -6.969 1.00 0.00 C ATOM 383 CG PRO A 34 -1.333 -2.316 -6.242 1.00 0.00 C ATOM 384 CD PRO A 34 0.100 -1.890 -6.187 1.00 0.00 C ATOM 0 HA PRO A 34 -1.144 0.687 -7.546 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.089 -1.158 -6.629 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.087 -1.438 -8.040 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.739 -2.450 -5.239 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.436 -3.271 -6.758 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.604 -2.286 -5.305 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.658 -2.238 -7.056 1.00 0.00 H new ATOM 392 N CYS A 35 -1.887 0.570 -4.401 1.00 0.00 N ATOM 393 CA CYS A 35 -2.544 1.295 -3.337 1.00 0.00 C ATOM 394 C CYS A 35 -2.030 2.704 -3.247 1.00 0.00 C ATOM 395 O CYS A 35 -2.792 3.648 -3.328 1.00 0.00 O ATOM 396 CB CYS A 35 -2.335 0.590 -2.026 1.00 0.00 C ATOM 397 SG CYS A 35 -3.080 -1.025 -1.981 1.00 0.00 S ATOM 0 H CYS A 35 -1.316 -0.213 -4.082 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.610 1.332 -3.560 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.266 0.497 -1.836 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.750 1.198 -1.222 1.00 0.00 H new ATOM 0 HG CYS A 35 -4.333 -0.934 -2.315 1.00 0.00 H new ATOM 402 N TYR A 36 -0.740 2.828 -3.109 1.00 0.00 N ATOM 403 CA TYR A 36 -0.071 4.112 -3.003 1.00 0.00 C ATOM 404 C TYR A 36 -0.364 4.988 -4.220 1.00 0.00 C ATOM 405 O TYR A 36 -0.761 6.156 -4.083 1.00 0.00 O ATOM 406 CB TYR A 36 1.438 3.879 -2.882 1.00 0.00 C ATOM 407 CG TYR A 36 2.273 5.134 -2.750 1.00 0.00 C ATOM 408 CD1 TYR A 36 2.774 5.774 -3.874 1.00 0.00 C ATOM 409 CD2 TYR A 36 2.569 5.663 -1.507 1.00 0.00 C ATOM 410 CE1 TYR A 36 3.539 6.905 -3.768 1.00 0.00 C ATOM 411 CE2 TYR A 36 3.341 6.796 -1.387 1.00 0.00 C ATOM 412 CZ TYR A 36 3.826 7.413 -2.519 1.00 0.00 C ATOM 413 OH TYR A 36 4.600 8.549 -2.395 1.00 0.00 O ATOM 0 H TYR A 36 -0.105 2.031 -3.065 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.443 4.630 -2.119 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.624 3.245 -2.015 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.776 3.327 -3.759 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.556 5.372 -4.853 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.189 5.181 -0.619 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.914 7.394 -4.655 1.00 0.00 H new ATOM 0 HE2 TYR A 36 3.565 7.199 -0.411 1.00 0.00 H new ATOM 0 HH TYR A 36 4.705 8.772 -1.446 1.00 0.00 H new ATOM 423 N LYS A 37 -0.197 4.417 -5.396 1.00 0.00 N ATOM 424 CA LYS A 37 -0.353 5.159 -6.630 1.00 0.00 C ATOM 425 C LYS A 37 -1.845 5.500 -6.870 1.00 0.00 C ATOM 426 O LYS A 37 -2.172 6.521 -7.476 1.00 0.00 O ATOM 427 CB LYS A 37 0.263 4.347 -7.790 1.00 0.00 C ATOM 428 CG LYS A 37 0.919 5.179 -8.906 1.00 0.00 C ATOM 429 CD LYS A 37 -0.085 5.955 -9.746 1.00 0.00 C ATOM 430 CE LYS A 37 0.598 6.805 -10.809 1.00 0.00 C ATOM 431 NZ LYS A 37 1.380 6.004 -11.778 1.00 0.00 N ATOM 0 H LYS A 37 0.048 3.435 -5.523 1.00 0.00 H new ATOM 0 HA LYS A 37 0.177 6.109 -6.567 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.011 3.669 -7.379 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.518 3.729 -8.233 1.00 0.00 H new ATOM 0 HG2 LYS A 37 1.627 5.878 -8.461 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.491 4.516 -9.556 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.772 5.258 -10.225 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.682 6.596 -9.097 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.156 7.380 -11.346 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.259 7.523 -10.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.708 6.618 -12.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.201 5.583 -11.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.781 5.248 -12.167 1.00 0.00 H new ATOM 445 N SER A 38 -2.741 4.672 -6.368 1.00 0.00 N ATOM 446 CA SER A 38 -4.164 4.923 -6.505 1.00 0.00 C ATOM 447 C SER A 38 -4.784 5.481 -5.213 1.00 0.00 C ATOM 448 O SER A 38 -5.988 5.373 -4.997 1.00 0.00 O ATOM 449 CB SER A 38 -4.888 3.677 -7.002 1.00 0.00 C ATOM 450 OG SER A 38 -4.374 3.259 -8.277 1.00 0.00 O ATOM 0 H SER A 38 -2.509 3.818 -5.861 1.00 0.00 H new ATOM 0 HA SER A 38 -4.291 5.700 -7.259 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.773 2.871 -6.277 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.956 3.881 -7.085 1.00 0.00 H new ATOM 0 HG SER A 38 -4.852 2.457 -8.575 1.00 0.00 H new ATOM 456 N TYR A 39 -3.927 6.070 -4.364 1.00 0.00 N ATOM 457 CA TYR A 39 -4.333 6.868 -3.173 1.00 0.00 C ATOM 458 C TYR A 39 -5.122 6.068 -2.114 1.00 0.00 C ATOM 459 O TYR A 39 -5.927 6.639 -1.371 1.00 0.00 O ATOM 460 CB TYR A 39 -5.158 8.088 -3.631 1.00 0.00 C ATOM 461 CG TYR A 39 -4.477 8.905 -4.705 1.00 0.00 C ATOM 462 CD1 TYR A 39 -3.340 9.650 -4.434 1.00 0.00 C ATOM 463 CD2 TYR A 39 -4.963 8.906 -6.003 1.00 0.00 C ATOM 464 CE1 TYR A 39 -2.711 10.374 -5.424 1.00 0.00 C ATOM 465 CE2 TYR A 39 -4.338 9.620 -6.997 1.00 0.00 C ATOM 466 CZ TYR A 39 -3.217 10.354 -6.705 1.00 0.00 C ATOM 467 OH TYR A 39 -2.589 11.068 -7.707 1.00 0.00 O ATOM 0 H TYR A 39 -2.915 6.010 -4.478 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.411 7.181 -2.684 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -6.123 7.745 -4.003 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -5.357 8.727 -2.770 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -2.940 9.663 -3.431 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -5.849 8.335 -6.238 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -1.828 10.953 -5.197 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -4.728 9.603 -8.004 1.00 0.00 H new ATOM 0 HH TYR A 39 -3.074 10.945 -8.550 1.00 0.00 H new ATOM 477 N ASN A 40 -4.836 4.799 -1.989 1.00 0.00 N ATOM 478 CA ASN A 40 -5.558 3.941 -1.054 1.00 0.00 C ATOM 479 C ASN A 40 -4.668 3.332 -0.003 1.00 0.00 C ATOM 480 O ASN A 40 -3.451 3.166 -0.199 1.00 0.00 O ATOM 481 CB ASN A 40 -6.327 2.840 -1.783 1.00 0.00 C ATOM 482 CG ASN A 40 -7.693 3.280 -2.251 1.00 0.00 C ATOM 483 OD1 ASN A 40 -8.680 3.098 -1.547 1.00 0.00 O ATOM 484 ND2 ASN A 40 -7.766 3.892 -3.394 1.00 0.00 N ATOM 0 H ASN A 40 -4.106 4.324 -2.521 1.00 0.00 H new ATOM 0 HA ASN A 40 -6.266 4.594 -0.544 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.745 2.507 -2.643 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.436 1.982 -1.120 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -8.664 4.238 -3.731 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -6.925 4.027 -3.955 1.00 0.00 H new ATOM 491 N SER A 41 -5.269 3.043 1.124 1.00 0.00 N ATOM 492 CA SER A 41 -4.650 2.394 2.211 1.00 0.00 C ATOM 493 C SER A 41 -4.605 0.880 1.957 1.00 0.00 C ATOM 494 O SER A 41 -5.202 0.379 0.991 1.00 0.00 O ATOM 495 CB SER A 41 -5.522 2.664 3.380 1.00 0.00 C ATOM 496 OG SER A 41 -5.979 4.006 3.334 1.00 0.00 O ATOM 0 H SER A 41 -6.248 3.272 1.299 1.00 0.00 H new ATOM 0 HA SER A 41 -3.629 2.745 2.363 1.00 0.00 H new ATOM 0 HB2 SER A 41 -6.371 1.980 3.379 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.972 2.488 4.305 1.00 0.00 H new ATOM 0 HG SER A 41 -6.556 4.182 4.106 1.00 0.00 H new ATOM 502 N CYS A 42 -3.985 0.154 2.856 1.00 0.00 N ATOM 503 CA CYS A 42 -3.811 -1.271 2.678 1.00 0.00 C ATOM 504 C CYS A 42 -4.683 -2.098 3.580 1.00 0.00 C ATOM 505 O CYS A 42 -4.412 -3.292 3.804 1.00 0.00 O ATOM 506 CB CYS A 42 -2.357 -1.672 2.779 1.00 0.00 C ATOM 507 SG CYS A 42 -1.405 -1.158 1.350 1.00 0.00 S ATOM 0 H CYS A 42 -3.591 0.526 3.720 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.146 -1.488 1.664 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.924 -1.233 3.678 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.288 -2.754 2.888 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.269 -2.162 0.535 1.00 0.00 H new ATOM 512 N ALA A 43 -5.724 -1.488 4.088 1.00 0.00 N ATOM 513 CA ALA A 43 -6.723 -2.207 4.826 1.00 0.00 C ATOM 514 C ALA A 43 -7.430 -3.170 3.890 1.00 0.00 C ATOM 515 O ALA A 43 -8.168 -2.744 2.987 1.00 0.00 O ATOM 516 CB ALA A 43 -7.712 -1.250 5.460 1.00 0.00 C ATOM 0 H ALA A 43 -5.899 -0.487 4.001 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.247 -2.769 5.630 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.461 -1.815 6.015 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.186 -0.580 6.140 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -8.202 -0.665 4.682 1.00 0.00 H new ATOM 522 N GLY A 44 -7.150 -4.444 4.057 1.00 0.00 N ATOM 523 CA GLY A 44 -7.743 -5.440 3.214 1.00 0.00 C ATOM 524 C GLY A 44 -6.766 -5.999 2.198 1.00 0.00 C ATOM 525 O GLY A 44 -7.176 -6.637 1.230 1.00 0.00 O ATOM 0 H GLY A 44 -6.516 -4.807 4.769 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.125 -6.253 3.831 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.597 -5.008 2.692 1.00 0.00 H new ATOM 529 N CYS A 45 -5.486 -5.741 2.386 1.00 0.00 N ATOM 530 CA CYS A 45 -4.470 -6.232 1.468 1.00 0.00 C ATOM 531 C CYS A 45 -3.789 -7.475 2.007 1.00 0.00 C ATOM 532 O CYS A 45 -3.983 -7.853 3.148 1.00 0.00 O ATOM 533 CB CYS A 45 -3.415 -5.168 1.201 1.00 0.00 C ATOM 534 SG CYS A 45 -4.027 -3.698 0.386 1.00 0.00 S ATOM 0 H CYS A 45 -5.122 -5.194 3.166 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.979 -6.481 0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -2.961 -4.879 2.149 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.625 -5.604 0.589 1.00 0.00 H new ATOM 0 HG CYS A 45 -3.151 -2.744 0.497 1.00 0.00 H new ATOM 539 N HIS A 46 -2.957 -8.080 1.178 1.00 0.00 N ATOM 540 CA HIS A 46 -2.192 -9.278 1.545 1.00 0.00 C ATOM 541 C HIS A 46 -0.741 -8.905 1.757 1.00 0.00 C ATOM 542 O HIS A 46 0.133 -9.769 1.828 1.00 0.00 O ATOM 543 CB HIS A 46 -2.264 -10.351 0.441 1.00 0.00 C ATOM 544 CG HIS A 46 -3.577 -11.055 0.301 1.00 0.00 C ATOM 545 ND1 HIS A 46 -3.846 -12.254 0.899 1.00 0.00 N ATOM 546 CD2 HIS A 46 -4.680 -10.745 -0.418 1.00 0.00 C ATOM 547 CE1 HIS A 46 -5.043 -12.657 0.560 1.00 0.00 C ATOM 548 NE2 HIS A 46 -5.578 -11.761 -0.243 1.00 0.00 N ATOM 0 H HIS A 46 -2.786 -7.759 0.225 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.625 -9.684 2.459 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -2.022 -9.881 -0.512 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -1.492 -11.096 0.634 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -4.825 -9.859 -1.019 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -5.515 -13.573 0.885 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -6.506 -11.816 -0.663 1.00 0.00 H new ATOM 557 N CYS A 47 -0.493 -7.619 1.865 1.00 0.00 N ATOM 558 CA CYS A 47 0.852 -7.117 1.996 1.00 0.00 C ATOM 559 C CYS A 47 1.396 -7.292 3.388 1.00 0.00 C ATOM 560 O CYS A 47 0.717 -7.019 4.380 1.00 0.00 O ATOM 561 CB CYS A 47 0.952 -5.659 1.568 1.00 0.00 C ATOM 562 SG CYS A 47 -0.198 -4.547 2.398 1.00 0.00 S ATOM 0 H CYS A 47 -1.214 -6.898 1.864 1.00 0.00 H new ATOM 0 HA CYS A 47 1.467 -7.716 1.324 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.968 -5.310 1.751 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.782 -5.598 0.493 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.326 -3.456 1.702 1.00 0.00 H new ATOM 567 N VAL A 48 2.612 -7.731 3.439 1.00 0.00 N ATOM 568 CA VAL A 48 3.335 -7.941 4.668 1.00 0.00 C ATOM 569 C VAL A 48 4.566 -7.057 4.605 1.00 0.00 C ATOM 570 O VAL A 48 5.264 -7.047 3.591 1.00 0.00 O ATOM 571 CB VAL A 48 3.773 -9.428 4.842 1.00 0.00 C ATOM 572 CG1 VAL A 48 4.454 -9.644 6.189 1.00 0.00 C ATOM 573 CG2 VAL A 48 2.584 -10.371 4.694 1.00 0.00 C ATOM 0 H VAL A 48 3.153 -7.963 2.606 1.00 0.00 H new ATOM 0 HA VAL A 48 2.695 -7.697 5.516 1.00 0.00 H new ATOM 0 HB VAL A 48 4.491 -9.654 4.053 1.00 0.00 H new ATOM 0 HG11 VAL A 48 4.749 -10.689 6.284 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.338 -9.010 6.256 1.00 0.00 H new ATOM 0 HG13 VAL A 48 3.762 -9.388 6.992 1.00 0.00 H new ATOM 0 HG21 VAL A 48 2.918 -11.401 4.820 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.837 -10.137 5.453 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.145 -10.251 3.703 1.00 0.00 H new ATOM 583 N GLY A 49 4.808 -6.300 5.646 1.00 0.00 N ATOM 584 CA GLY A 49 5.908 -5.371 5.629 1.00 0.00 C ATOM 585 C GLY A 49 5.478 -4.085 4.967 1.00 0.00 C ATOM 586 O GLY A 49 6.287 -3.361 4.383 1.00 0.00 O ATOM 0 H GLY A 49 4.263 -6.308 6.508 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.245 -5.173 6.647 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.753 -5.803 5.092 1.00 0.00 H new ATOM 590 N CYS A 50 4.195 -3.813 5.081 1.00 0.00 N ATOM 591 CA CYS A 50 3.536 -2.704 4.462 1.00 0.00 C ATOM 592 C CYS A 50 3.813 -1.394 5.149 1.00 0.00 C ATOM 593 O CYS A 50 3.426 -1.186 6.301 1.00 0.00 O ATOM 594 CB CYS A 50 2.023 -2.958 4.444 1.00 0.00 C ATOM 595 SG CYS A 50 1.008 -1.483 4.161 1.00 0.00 S ATOM 0 H CYS A 50 3.563 -4.391 5.635 1.00 0.00 H new ATOM 0 HA CYS A 50 3.930 -2.623 3.449 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.801 -3.689 3.667 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.732 -3.405 5.395 1.00 0.00 H new ATOM 0 HG CYS A 50 0.299 -1.645 3.084 1.00 0.00 H new ATOM 600 N LYS A 51 4.496 -0.525 4.461 1.00 0.00 N ATOM 601 CA LYS A 51 4.603 0.827 4.918 1.00 0.00 C ATOM 602 C LYS A 51 3.717 1.610 3.995 1.00 0.00 C ATOM 603 O LYS A 51 4.127 1.918 2.891 1.00 0.00 O ATOM 604 CB LYS A 51 6.022 1.396 4.739 1.00 0.00 C ATOM 605 CG LYS A 51 7.175 0.558 5.242 1.00 0.00 C ATOM 606 CD LYS A 51 7.130 0.283 6.722 1.00 0.00 C ATOM 607 CE LYS A 51 8.428 -0.381 7.160 1.00 0.00 C ATOM 608 NZ LYS A 51 8.737 -1.594 6.366 1.00 0.00 N ATOM 0 H LYS A 51 4.983 -0.728 3.588 1.00 0.00 H new ATOM 0 HA LYS A 51 4.345 0.880 5.976 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.179 1.582 3.677 1.00 0.00 H new ATOM 0 HB3 LYS A 51 6.063 2.362 5.241 1.00 0.00 H new ATOM 0 HG2 LYS A 51 7.182 -0.391 4.706 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.110 1.065 5.005 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.983 1.214 7.270 1.00 0.00 H new ATOM 0 HD3 LYS A 51 6.283 -0.362 6.956 1.00 0.00 H new ATOM 0 HE2 LYS A 51 9.248 0.331 7.065 1.00 0.00 H new ATOM 0 HE3 LYS A 51 8.359 -0.648 8.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 9.460 -2.156 6.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 7.874 -2.163 6.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 9.094 -1.315 5.430 1.00 0.00 H new ATOM 622 N ASN A 52 2.502 1.831 4.358 1.00 0.00 N ATOM 623 CA ASN A 52 1.663 2.654 3.530 1.00 0.00 C ATOM 624 C ASN A 52 1.393 3.957 4.250 1.00 0.00 C ATOM 625 O ASN A 52 0.710 3.955 5.282 1.00 0.00 O ATOM 626 CB ASN A 52 0.339 1.960 3.188 1.00 0.00 C ATOM 627 CG ASN A 52 -0.434 2.666 2.074 1.00 0.00 C ATOM 628 OD1 ASN A 52 -0.289 3.856 1.843 1.00 0.00 O ATOM 629 ND2 ASN A 52 -1.269 1.944 1.403 1.00 0.00 N ATOM 0 H ASN A 52 2.065 1.466 5.204 1.00 0.00 H new ATOM 0 HA ASN A 52 2.183 2.840 2.590 1.00 0.00 H new ATOM 0 HB2 ASN A 52 0.541 0.932 2.888 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.283 1.915 4.082 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.826 2.366 0.660 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -1.371 0.952 1.616 1.00 0.00 H new ATOM 636 N PRO A 53 1.930 5.088 3.746 1.00 0.00 N ATOM 637 CA PRO A 53 1.689 6.417 4.336 1.00 0.00 C ATOM 638 C PRO A 53 0.218 6.847 4.222 1.00 0.00 C ATOM 639 O PRO A 53 -0.200 7.846 4.810 1.00 0.00 O ATOM 640 CB PRO A 53 2.577 7.353 3.511 1.00 0.00 C ATOM 641 CG PRO A 53 3.566 6.465 2.846 1.00 0.00 C ATOM 642 CD PRO A 53 2.866 5.165 2.609 1.00 0.00 C ATOM 0 HA PRO A 53 1.914 6.428 5.402 1.00 0.00 H new ATOM 0 HB2 PRO A 53 1.991 7.908 2.779 1.00 0.00 H new ATOM 0 HB3 PRO A 53 3.072 8.088 4.146 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.909 6.899 1.907 1.00 0.00 H new ATOM 0 HG3 PRO A 53 4.446 6.324 3.473 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.343 5.155 1.653 1.00 0.00 H new ATOM 0 HD3 PRO A 53 3.562 4.326 2.600 1.00 0.00 H new ATOM 650 N HIS A 54 -0.556 6.105 3.456 1.00 0.00 N ATOM 651 CA HIS A 54 -1.968 6.361 3.338 1.00 0.00 C ATOM 652 C HIS A 54 -2.677 5.563 4.400 1.00 0.00 C ATOM 653 O HIS A 54 -2.921 4.361 4.234 1.00 0.00 O ATOM 654 CB HIS A 54 -2.540 6.001 1.947 1.00 0.00 C ATOM 655 CG HIS A 54 -1.958 6.775 0.805 1.00 0.00 C ATOM 656 ND1 HIS A 54 -2.627 7.786 0.152 1.00 0.00 N ATOM 657 CD2 HIS A 54 -0.760 6.666 0.187 1.00 0.00 C ATOM 658 CE1 HIS A 54 -1.868 8.258 -0.808 1.00 0.00 C ATOM 659 NE2 HIS A 54 -0.731 7.597 -0.808 1.00 0.00 N ATOM 0 H HIS A 54 -0.223 5.315 2.904 1.00 0.00 H new ATOM 0 HA HIS A 54 -2.127 7.432 3.466 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -2.376 4.938 1.767 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -3.618 6.159 1.962 1.00 0.00 H new ATOM 0 HD2 HIS A 54 0.028 5.970 0.436 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -2.133 9.056 -1.486 1.00 0.00 H new ATOM 0 HE2 HIS A 54 0.047 7.755 -1.449 1.00 0.00 H new