USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 239 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 14 CYS SG : rot -166:sc= 0.74 USER MOD Set 1.2: A 16 CYS SG : rot 150:sc= 0.385 USER MOD Set 1.3: A 28 CYS SG : rot -174:sc= -4.35! USER MOD Set 1.4: A 33 CYS SG : rot 128:sc= 0.885 USER MOD Set 1.5: A 35 CYS SG : rot 122:sc= 0.541 USER MOD Set 1.6: A 42 CYS SG : rot -100:sc= 0.573 USER MOD Set 1.7: A 45 CYS SG : rot -148:sc= -3.23! USER MOD Set 1.8: A 47 CYS SG : rot 132:sc= -5.38! USER MOD Set 1.9: A 50 CYS SG : rot -127:sc= -1.95 USER MOD Set 1.10: A 52 ASN : amide:sc= -2.93! C(o=-15!,f=-21!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 36:sc= 0.669 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0067 USER MOD Single : A 30 ASN : amide:sc= 1.33 K(o=1.3,f=-6.7!) USER MOD Single : A 31 SER OG : rot 180:sc= 0.00457 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 97:sc= 0.368 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -0.18 X(o=-0.18,f=-0.18) USER MOD Single : A 41 SER OG : rot 180:sc= 0.0192 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ -166:sc= -0.038 (180deg=-0.34) USER MOD Single : A 54 HIS : no HD1:sc= -0.141 K(o=-0.14,f=-0.71) USER MOD ----------------------------------------------------------------- ATOM 64 N PRO A 12 -8.499 -1.134 -4.261 1.00 0.00 N ATOM 65 CA PRO A 12 -7.519 -2.038 -4.852 1.00 0.00 C ATOM 66 C PRO A 12 -6.655 -2.660 -3.763 1.00 0.00 C ATOM 67 O PRO A 12 -6.337 -2.013 -2.760 1.00 0.00 O ATOM 68 CB PRO A 12 -6.657 -1.135 -5.747 1.00 0.00 C ATOM 69 CG PRO A 12 -7.434 0.126 -5.898 1.00 0.00 C ATOM 70 CD PRO A 12 -8.260 0.261 -4.656 1.00 0.00 C ATOM 0 HA PRO A 12 -7.986 -2.855 -5.402 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.684 -0.945 -5.294 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.472 -1.601 -6.715 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.769 0.981 -6.017 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.067 0.089 -6.784 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.733 0.815 -3.879 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.193 0.791 -4.848 1.00 0.00 H new ATOM 78 N LYS A 13 -6.285 -3.896 -3.945 1.00 0.00 N ATOM 79 CA LYS A 13 -5.511 -4.600 -2.958 1.00 0.00 C ATOM 80 C LYS A 13 -4.261 -5.147 -3.592 1.00 0.00 C ATOM 81 O LYS A 13 -4.240 -5.457 -4.784 1.00 0.00 O ATOM 82 CB LYS A 13 -6.343 -5.705 -2.312 1.00 0.00 C ATOM 83 CG LYS A 13 -7.545 -5.171 -1.553 1.00 0.00 C ATOM 84 CD LYS A 13 -8.496 -6.271 -1.160 1.00 0.00 C ATOM 85 CE LYS A 13 -9.634 -5.722 -0.327 1.00 0.00 C ATOM 86 NZ LYS A 13 -10.673 -6.737 -0.080 1.00 0.00 N ATOM 0 H LYS A 13 -6.509 -4.443 -4.776 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.219 -3.909 -2.167 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.684 -6.395 -3.084 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.713 -6.276 -1.630 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.206 -4.647 -0.659 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.069 -4.441 -2.170 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.892 -6.752 -2.054 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.962 -7.036 -0.596 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.246 -5.361 0.625 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.077 -4.866 -0.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.435 -6.322 0.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.062 -7.064 -0.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.257 -7.543 0.428 1.00 0.00 H new ATOM 100 N CYS A 14 -3.227 -5.256 -2.818 1.00 0.00 N ATOM 101 CA CYS A 14 -1.952 -5.670 -3.325 1.00 0.00 C ATOM 102 C CYS A 14 -1.398 -6.803 -2.495 1.00 0.00 C ATOM 103 O CYS A 14 -1.918 -7.108 -1.404 1.00 0.00 O ATOM 104 CB CYS A 14 -0.991 -4.499 -3.272 1.00 0.00 C ATOM 105 SG CYS A 14 -0.734 -3.888 -1.603 1.00 0.00 S ATOM 0 H CYS A 14 -3.241 -5.061 -1.817 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.074 -6.011 -4.353 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.033 -4.801 -3.695 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.374 -3.691 -3.895 1.00 0.00 H new ATOM 0 HG CYS A 14 -0.155 -2.725 -1.651 1.00 0.00 H new ATOM 110 N ARG A 15 -0.357 -7.421 -3.014 1.00 0.00 N ATOM 111 CA ARG A 15 0.355 -8.504 -2.346 1.00 0.00 C ATOM 112 C ARG A 15 1.806 -8.102 -2.156 1.00 0.00 C ATOM 113 O ARG A 15 2.697 -8.956 -2.079 1.00 0.00 O ATOM 114 CB ARG A 15 0.279 -9.840 -3.142 1.00 0.00 C ATOM 115 CG ARG A 15 -1.077 -10.554 -3.105 1.00 0.00 C ATOM 116 CD ARG A 15 -2.150 -9.808 -3.870 1.00 0.00 C ATOM 117 NE ARG A 15 -3.473 -10.374 -3.650 1.00 0.00 N ATOM 118 CZ ARG A 15 -4.625 -9.793 -4.014 1.00 0.00 C ATOM 119 NH1 ARG A 15 -4.622 -8.662 -4.731 1.00 0.00 N ATOM 120 NH2 ARG A 15 -5.769 -10.364 -3.703 1.00 0.00 N ATOM 0 H ARG A 15 0.029 -7.184 -3.928 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.124 -8.675 -1.382 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.535 -9.638 -4.182 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.038 -10.518 -2.752 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.968 -11.555 -3.523 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.392 -10.674 -2.068 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.149 -8.761 -3.567 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.918 -9.832 -4.935 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.528 -11.280 -3.184 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.738 -8.234 -5.005 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.504 -8.228 -5.003 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.776 -11.244 -3.188 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.649 -9.926 -3.977 1.00 0.00 H new ATOM 134 N CYS A 16 2.027 -6.791 -2.061 1.00 0.00 N ATOM 135 CA CYS A 16 3.359 -6.225 -1.843 1.00 0.00 C ATOM 136 C CYS A 16 3.962 -6.795 -0.573 1.00 0.00 C ATOM 137 O CYS A 16 3.433 -6.606 0.506 1.00 0.00 O ATOM 138 CB CYS A 16 3.295 -4.704 -1.726 1.00 0.00 C ATOM 139 SG CYS A 16 2.651 -3.855 -3.171 1.00 0.00 S ATOM 0 H CYS A 16 1.288 -6.091 -2.133 1.00 0.00 H new ATOM 0 HA CYS A 16 3.980 -6.487 -2.700 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.675 -4.447 -0.867 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.297 -4.329 -1.520 1.00 0.00 H new ATOM 0 HG CYS A 16 2.054 -2.761 -2.801 1.00 0.00 H new ATOM 144 N GLY A 17 5.016 -7.519 -0.716 1.00 0.00 N ATOM 145 CA GLY A 17 5.647 -8.136 0.412 1.00 0.00 C ATOM 146 C GLY A 17 5.703 -9.605 0.206 1.00 0.00 C ATOM 147 O GLY A 17 6.707 -10.255 0.502 1.00 0.00 O ATOM 0 H GLY A 17 5.469 -7.704 -1.611 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.653 -7.738 0.542 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.093 -7.907 1.322 1.00 0.00 H new ATOM 257 N THR A 26 10.311 0.546 1.793 1.00 0.00 N ATOM 258 CA THR A 26 9.339 1.319 1.085 1.00 0.00 C ATOM 259 C THR A 26 8.419 0.384 0.240 1.00 0.00 C ATOM 260 O THR A 26 7.851 0.815 -0.750 1.00 0.00 O ATOM 261 CB THR A 26 10.122 2.283 0.157 1.00 0.00 C ATOM 262 OG1 THR A 26 11.293 2.738 0.855 1.00 0.00 O ATOM 263 CG2 THR A 26 9.295 3.497 -0.210 1.00 0.00 C ATOM 0 HA THR A 26 8.702 1.873 1.775 1.00 0.00 H new ATOM 0 HB THR A 26 10.378 1.745 -0.756 1.00 0.00 H new ATOM 0 HG1 THR A 26 11.645 2.012 1.411 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.876 4.150 -0.861 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.391 3.178 -0.729 1.00 0.00 H new ATOM 0 HG23 THR A 26 9.021 4.038 0.696 1.00 0.00 H new ATOM 271 N THR A 27 8.238 -0.871 0.692 1.00 0.00 N ATOM 272 CA THR A 27 7.478 -1.912 -0.049 1.00 0.00 C ATOM 273 C THR A 27 6.100 -1.413 -0.584 1.00 0.00 C ATOM 274 O THR A 27 5.884 -1.353 -1.786 1.00 0.00 O ATOM 275 CB THR A 27 7.285 -3.154 0.847 1.00 0.00 C ATOM 276 OG1 THR A 27 8.553 -3.525 1.403 1.00 0.00 O ATOM 277 CG2 THR A 27 6.743 -4.324 0.047 1.00 0.00 C ATOM 0 H THR A 27 8.613 -1.199 1.582 1.00 0.00 H new ATOM 0 HA THR A 27 8.071 -2.169 -0.927 1.00 0.00 H new ATOM 0 HB THR A 27 6.572 -2.908 1.634 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.441 -4.312 1.976 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.617 -5.186 0.703 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.780 -4.053 -0.386 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.442 -4.575 -0.751 1.00 0.00 H new ATOM 285 N CYS A 28 5.199 -1.078 0.301 1.00 0.00 N ATOM 286 CA CYS A 28 3.904 -0.512 -0.090 1.00 0.00 C ATOM 287 C CYS A 28 3.932 1.004 -0.239 1.00 0.00 C ATOM 288 O CYS A 28 2.951 1.610 -0.615 1.00 0.00 O ATOM 289 CB CYS A 28 2.758 -0.984 0.806 1.00 0.00 C ATOM 290 SG CYS A 28 2.189 -2.659 0.420 1.00 0.00 S ATOM 0 H CYS A 28 5.325 -1.182 1.308 1.00 0.00 H new ATOM 0 HA CYS A 28 3.703 -0.908 -1.085 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.081 -0.948 1.846 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.921 -0.292 0.708 1.00 0.00 H new ATOM 0 HG CYS A 28 1.142 -2.938 1.139 1.00 0.00 H new ATOM 295 N ARG A 29 5.057 1.592 0.070 1.00 0.00 N ATOM 296 CA ARG A 29 5.191 3.043 0.159 1.00 0.00 C ATOM 297 C ARG A 29 5.799 3.627 -1.137 1.00 0.00 C ATOM 298 O ARG A 29 6.266 4.773 -1.155 1.00 0.00 O ATOM 299 CB ARG A 29 6.110 3.336 1.359 1.00 0.00 C ATOM 300 CG ARG A 29 6.117 4.760 1.895 1.00 0.00 C ATOM 301 CD ARG A 29 7.125 4.881 3.029 1.00 0.00 C ATOM 302 NE ARG A 29 7.065 6.173 3.716 1.00 0.00 N ATOM 303 CZ ARG A 29 7.977 6.610 4.599 1.00 0.00 C ATOM 304 NH1 ARG A 29 9.151 5.988 4.725 1.00 0.00 N ATOM 305 NH2 ARG A 29 7.733 7.698 5.312 1.00 0.00 N ATOM 0 H ARG A 29 5.919 1.085 0.271 1.00 0.00 H new ATOM 0 HA ARG A 29 4.213 3.507 0.289 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.826 2.669 2.173 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.130 3.076 1.075 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.369 5.457 1.096 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.122 5.029 2.250 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.948 4.084 3.751 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.129 4.734 2.632 1.00 0.00 H new ATOM 0 HE ARG A 29 6.275 6.784 3.509 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.361 5.174 4.148 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.838 6.327 5.398 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.854 8.201 5.190 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.424 8.033 5.984 1.00 0.00 H new ATOM 319 N ASN A 30 5.776 2.865 -2.216 1.00 0.00 N ATOM 320 CA ASN A 30 6.397 3.328 -3.455 1.00 0.00 C ATOM 321 C ASN A 30 5.441 3.190 -4.639 1.00 0.00 C ATOM 322 O ASN A 30 4.351 2.622 -4.507 1.00 0.00 O ATOM 323 CB ASN A 30 7.731 2.591 -3.744 1.00 0.00 C ATOM 324 CG ASN A 30 7.560 1.167 -4.246 1.00 0.00 C ATOM 325 OD1 ASN A 30 7.495 0.931 -5.433 1.00 0.00 O ATOM 326 ND2 ASN A 30 7.509 0.227 -3.363 1.00 0.00 N ATOM 0 H ASN A 30 5.345 1.942 -2.266 1.00 0.00 H new ATOM 0 HA ASN A 30 6.625 4.385 -3.319 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.294 3.160 -4.484 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.328 2.574 -2.832 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.412 -0.745 -3.658 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.566 0.456 -2.371 1.00 0.00 H new ATOM 333 N SER A 31 5.891 3.659 -5.792 1.00 0.00 N ATOM 334 CA SER A 31 5.124 3.725 -7.038 1.00 0.00 C ATOM 335 C SER A 31 4.676 2.348 -7.575 1.00 0.00 C ATOM 336 O SER A 31 3.834 2.270 -8.478 1.00 0.00 O ATOM 337 CB SER A 31 5.998 4.419 -8.074 1.00 0.00 C ATOM 338 OG SER A 31 6.565 5.605 -7.526 1.00 0.00 O ATOM 0 H SER A 31 6.839 4.020 -5.895 1.00 0.00 H new ATOM 0 HA SER A 31 4.204 4.273 -6.836 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.791 3.746 -8.401 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.405 4.664 -8.955 1.00 0.00 H new ATOM 0 HG SER A 31 7.126 6.041 -8.201 1.00 0.00 H new ATOM 344 N ARG A 32 5.238 1.280 -7.051 1.00 0.00 N ATOM 345 CA ARG A 32 4.905 -0.055 -7.511 1.00 0.00 C ATOM 346 C ARG A 32 3.786 -0.668 -6.697 1.00 0.00 C ATOM 347 O ARG A 32 3.390 -1.811 -6.928 1.00 0.00 O ATOM 348 CB ARG A 32 6.146 -0.938 -7.540 1.00 0.00 C ATOM 349 CG ARG A 32 7.200 -0.396 -8.484 1.00 0.00 C ATOM 350 CD ARG A 32 8.461 -1.226 -8.504 1.00 0.00 C ATOM 351 NE ARG A 32 9.451 -0.604 -9.386 1.00 0.00 N ATOM 352 CZ ARG A 32 10.656 -1.087 -9.687 1.00 0.00 C ATOM 353 NH1 ARG A 32 11.070 -2.245 -9.188 1.00 0.00 N ATOM 354 NH2 ARG A 32 11.448 -0.395 -10.493 1.00 0.00 N ATOM 0 H ARG A 32 5.931 1.309 -6.303 1.00 0.00 H new ATOM 0 HA ARG A 32 4.533 0.024 -8.532 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.562 -1.013 -6.535 1.00 0.00 H new ATOM 0 HB3 ARG A 32 5.868 -1.946 -7.846 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.787 -0.349 -9.492 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.449 0.625 -8.194 1.00 0.00 H new ATOM 0 HD2 ARG A 32 8.864 -1.315 -7.495 1.00 0.00 H new ATOM 0 HD3 ARG A 32 8.237 -2.236 -8.848 1.00 0.00 H new ATOM 0 HE ARG A 32 9.193 0.286 -9.812 1.00 0.00 H new ATOM 0 HH11 ARG A 32 10.463 -2.778 -8.565 1.00 0.00 H new ATOM 0 HH12 ARG A 32 11.995 -2.602 -9.427 1.00 0.00 H new ATOM 0 HH21 ARG A 32 11.133 0.497 -10.875 1.00 0.00 H new ATOM 0 HH22 ARG A 32 12.373 -0.754 -10.731 1.00 0.00 H new ATOM 368 N CYS A 33 3.275 0.084 -5.754 1.00 0.00 N ATOM 369 CA CYS A 33 2.138 -0.353 -5.001 1.00 0.00 C ATOM 370 C CYS A 33 0.910 0.351 -5.555 1.00 0.00 C ATOM 371 O CYS A 33 0.775 1.578 -5.406 1.00 0.00 O ATOM 372 CB CYS A 33 2.303 -0.052 -3.515 1.00 0.00 C ATOM 373 SG CYS A 33 0.914 -0.608 -2.483 1.00 0.00 S ATOM 0 H CYS A 33 3.633 1.003 -5.493 1.00 0.00 H new ATOM 0 HA CYS A 33 2.032 -1.434 -5.095 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.218 -0.526 -3.159 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.430 1.023 -3.385 1.00 0.00 H new ATOM 0 HG CYS A 33 1.365 -1.331 -1.502 1.00 0.00 H new ATOM 378 N PRO A 34 -0.015 -0.407 -6.197 1.00 0.00 N ATOM 379 CA PRO A 34 -1.207 0.161 -6.858 1.00 0.00 C ATOM 380 C PRO A 34 -2.079 0.954 -5.896 1.00 0.00 C ATOM 381 O PRO A 34 -2.744 1.910 -6.289 1.00 0.00 O ATOM 382 CB PRO A 34 -1.968 -1.074 -7.381 1.00 0.00 C ATOM 383 CG PRO A 34 -1.397 -2.231 -6.634 1.00 0.00 C ATOM 384 CD PRO A 34 0.030 -1.877 -6.348 1.00 0.00 C ATOM 0 HA PRO A 34 -0.932 0.865 -7.643 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.039 -0.981 -7.203 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -1.833 -1.194 -8.456 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.947 -2.408 -5.710 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.461 -3.146 -7.224 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.393 -2.365 -5.443 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.691 -2.179 -7.160 1.00 0.00 H new ATOM 392 N CYS A 35 -2.042 0.562 -4.637 1.00 0.00 N ATOM 393 CA CYS A 35 -2.802 1.212 -3.591 1.00 0.00 C ATOM 394 C CYS A 35 -2.259 2.591 -3.339 1.00 0.00 C ATOM 395 O CYS A 35 -2.940 3.578 -3.564 1.00 0.00 O ATOM 396 CB CYS A 35 -2.702 0.413 -2.312 1.00 0.00 C ATOM 397 SG CYS A 35 -3.222 -1.276 -2.493 1.00 0.00 S ATOM 0 H CYS A 35 -1.479 -0.223 -4.310 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.842 1.278 -3.909 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.671 0.432 -1.960 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.310 0.892 -1.544 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.251 -2.068 -2.148 1.00 0.00 H new ATOM 402 N TYR A 36 -1.003 2.629 -2.921 1.00 0.00 N ATOM 403 CA TYR A 36 -0.298 3.849 -2.552 1.00 0.00 C ATOM 404 C TYR A 36 -0.346 4.881 -3.646 1.00 0.00 C ATOM 405 O TYR A 36 -0.745 6.024 -3.412 1.00 0.00 O ATOM 406 CB TYR A 36 1.165 3.531 -2.233 1.00 0.00 C ATOM 407 CG TYR A 36 2.006 4.758 -1.957 1.00 0.00 C ATOM 408 CD1 TYR A 36 2.017 5.336 -0.709 1.00 0.00 C ATOM 409 CD2 TYR A 36 2.762 5.354 -2.966 1.00 0.00 C ATOM 410 CE1 TYR A 36 2.755 6.468 -0.458 1.00 0.00 C ATOM 411 CE2 TYR A 36 3.496 6.488 -2.730 1.00 0.00 C ATOM 412 CZ TYR A 36 3.490 7.044 -1.467 1.00 0.00 C ATOM 413 OH TYR A 36 4.215 8.184 -1.208 1.00 0.00 O ATOM 0 H TYR A 36 -0.430 1.790 -2.826 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.798 4.258 -1.674 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.204 2.872 -1.366 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.600 2.984 -3.069 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.436 4.893 0.087 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.770 4.914 -3.952 1.00 0.00 H new ATOM 0 HE1 TYR A 36 2.758 6.904 0.530 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.072 6.941 -3.523 1.00 0.00 H new ATOM 0 HH TYR A 36 4.681 8.467 -2.022 1.00 0.00 H new ATOM 423 N LYS A 37 0.038 4.464 -4.831 1.00 0.00 N ATOM 424 CA LYS A 37 0.155 5.352 -5.956 1.00 0.00 C ATOM 425 C LYS A 37 -1.233 5.933 -6.314 1.00 0.00 C ATOM 426 O LYS A 37 -1.357 7.115 -6.647 1.00 0.00 O ATOM 427 CB LYS A 37 0.832 4.590 -7.129 1.00 0.00 C ATOM 428 CG LYS A 37 1.459 5.468 -8.214 1.00 0.00 C ATOM 429 CD LYS A 37 0.418 6.183 -9.038 1.00 0.00 C ATOM 430 CE LYS A 37 1.029 7.129 -10.032 1.00 0.00 C ATOM 431 NZ LYS A 37 -0.012 7.873 -10.756 1.00 0.00 N ATOM 0 H LYS A 37 0.278 3.495 -5.038 1.00 0.00 H new ATOM 0 HA LYS A 37 0.789 6.206 -5.718 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.607 3.942 -6.719 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.089 3.943 -7.595 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.119 6.201 -7.750 1.00 0.00 H new ATOM 0 HG3 LYS A 37 2.076 4.851 -8.867 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.192 5.449 -9.565 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.249 6.736 -8.377 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.689 7.827 -9.517 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.643 6.572 -10.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.434 8.520 -11.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.626 7.205 -11.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.581 8.421 -10.080 1.00 0.00 H new ATOM 445 N SER A 38 -2.270 5.123 -6.167 1.00 0.00 N ATOM 446 CA SER A 38 -3.627 5.568 -6.438 1.00 0.00 C ATOM 447 C SER A 38 -4.288 6.123 -5.151 1.00 0.00 C ATOM 448 O SER A 38 -5.506 6.245 -5.069 1.00 0.00 O ATOM 449 CB SER A 38 -4.441 4.419 -7.033 1.00 0.00 C ATOM 450 OG SER A 38 -3.777 3.871 -8.178 1.00 0.00 O ATOM 0 H SER A 38 -2.197 4.153 -5.861 1.00 0.00 H new ATOM 0 HA SER A 38 -3.597 6.379 -7.166 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.585 3.642 -6.283 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.431 4.776 -7.316 1.00 0.00 H new ATOM 0 HG SER A 38 -3.266 3.078 -7.912 1.00 0.00 H new ATOM 456 N TYR A 39 -3.449 6.427 -4.157 1.00 0.00 N ATOM 457 CA TYR A 39 -3.827 7.101 -2.899 1.00 0.00 C ATOM 458 C TYR A 39 -4.760 6.292 -1.996 1.00 0.00 C ATOM 459 O TYR A 39 -5.407 6.838 -1.099 1.00 0.00 O ATOM 460 CB TYR A 39 -4.359 8.515 -3.176 1.00 0.00 C ATOM 461 CG TYR A 39 -3.339 9.361 -3.907 1.00 0.00 C ATOM 462 CD1 TYR A 39 -2.170 9.764 -3.275 1.00 0.00 C ATOM 463 CD2 TYR A 39 -3.519 9.713 -5.237 1.00 0.00 C ATOM 464 CE1 TYR A 39 -1.219 10.499 -3.942 1.00 0.00 C ATOM 465 CE2 TYR A 39 -2.566 10.441 -5.913 1.00 0.00 C ATOM 466 CZ TYR A 39 -1.420 10.833 -5.259 1.00 0.00 C ATOM 467 OH TYR A 39 -0.455 11.545 -5.938 1.00 0.00 O ATOM 0 H TYR A 39 -2.454 6.206 -4.201 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.908 7.186 -2.319 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -5.272 8.451 -3.769 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.623 8.996 -2.234 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -2.005 9.495 -2.242 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -4.420 9.411 -5.750 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -0.319 10.812 -3.433 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -2.717 10.703 -6.950 1.00 0.00 H new ATOM 0 HH TYR A 39 -0.750 11.699 -6.860 1.00 0.00 H new ATOM 477 N ASN A 40 -4.754 5.000 -2.172 1.00 0.00 N ATOM 478 CA ASN A 40 -5.553 4.109 -1.345 1.00 0.00 C ATOM 479 C ASN A 40 -4.727 3.553 -0.209 1.00 0.00 C ATOM 480 O ASN A 40 -3.485 3.718 -0.172 1.00 0.00 O ATOM 481 CB ASN A 40 -6.184 2.956 -2.148 1.00 0.00 C ATOM 482 CG ASN A 40 -7.359 3.380 -3.007 1.00 0.00 C ATOM 483 OD1 ASN A 40 -8.508 3.373 -2.559 1.00 0.00 O ATOM 484 ND2 ASN A 40 -7.096 3.728 -4.243 1.00 0.00 N ATOM 0 H ASN A 40 -4.201 4.527 -2.887 1.00 0.00 H new ATOM 0 HA ASN A 40 -6.370 4.709 -0.943 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.421 2.510 -2.787 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.513 2.181 -1.456 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -7.854 4.004 -4.867 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -6.134 3.722 -4.581 1.00 0.00 H new ATOM 491 N SER A 41 -5.397 2.908 0.703 1.00 0.00 N ATOM 492 CA SER A 41 -4.789 2.321 1.855 1.00 0.00 C ATOM 493 C SER A 41 -4.519 0.836 1.609 1.00 0.00 C ATOM 494 O SER A 41 -5.000 0.262 0.626 1.00 0.00 O ATOM 495 CB SER A 41 -5.740 2.505 3.031 1.00 0.00 C ATOM 496 OG SER A 41 -7.043 2.019 2.696 1.00 0.00 O ATOM 0 H SER A 41 -6.407 2.774 0.661 1.00 0.00 H new ATOM 0 HA SER A 41 -3.834 2.802 2.069 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.359 1.973 3.903 1.00 0.00 H new ATOM 0 HB3 SER A 41 -5.796 3.560 3.301 1.00 0.00 H new ATOM 0 HG SER A 41 -7.644 2.141 3.460 1.00 0.00 H new ATOM 502 N CYS A 42 -3.762 0.216 2.488 1.00 0.00 N ATOM 503 CA CYS A 42 -3.494 -1.197 2.371 1.00 0.00 C ATOM 504 C CYS A 42 -4.190 -1.990 3.440 1.00 0.00 C ATOM 505 O CYS A 42 -3.923 -3.183 3.629 1.00 0.00 O ATOM 506 CB CYS A 42 -2.009 -1.505 2.319 1.00 0.00 C ATOM 507 SG CYS A 42 -1.255 -1.082 0.744 1.00 0.00 S ATOM 0 H CYS A 42 -3.323 0.669 3.290 1.00 0.00 H new ATOM 0 HA CYS A 42 -3.910 -1.510 1.413 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.503 -0.959 3.115 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.857 -2.567 2.514 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.130 -2.155 0.021 1.00 0.00 H new ATOM 512 N ALA A 43 -5.094 -1.345 4.126 1.00 0.00 N ATOM 513 CA ALA A 43 -5.909 -2.015 5.095 1.00 0.00 C ATOM 514 C ALA A 43 -6.887 -2.904 4.351 1.00 0.00 C ATOM 515 O ALA A 43 -7.751 -2.407 3.614 1.00 0.00 O ATOM 516 CB ALA A 43 -6.639 -1.010 5.969 1.00 0.00 C ATOM 0 H ALA A 43 -5.284 -0.348 4.028 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.288 -2.621 5.755 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -7.252 -1.540 6.698 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -5.913 -0.386 6.490 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.276 -0.382 5.347 1.00 0.00 H new ATOM 522 N GLY A 44 -6.717 -4.196 4.491 1.00 0.00 N ATOM 523 CA GLY A 44 -7.552 -5.130 3.778 1.00 0.00 C ATOM 524 C GLY A 44 -6.798 -5.823 2.654 1.00 0.00 C ATOM 525 O GLY A 44 -7.341 -6.702 1.980 1.00 0.00 O ATOM 0 H GLY A 44 -6.011 -4.623 5.090 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.935 -5.878 4.473 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.414 -4.605 3.367 1.00 0.00 H new ATOM 529 N CYS A 45 -5.548 -5.432 2.443 1.00 0.00 N ATOM 530 CA CYS A 45 -4.708 -6.074 1.446 1.00 0.00 C ATOM 531 C CYS A 45 -4.103 -7.333 2.028 1.00 0.00 C ATOM 532 O CYS A 45 -4.447 -7.754 3.122 1.00 0.00 O ATOM 533 CB CYS A 45 -3.561 -5.163 1.009 1.00 0.00 C ATOM 534 SG CYS A 45 -4.038 -3.629 0.230 1.00 0.00 S ATOM 0 H CYS A 45 -5.095 -4.672 2.951 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.336 -6.300 0.584 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -2.954 -4.930 1.884 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.926 -5.717 0.318 1.00 0.00 H new ATOM 0 HG CYS A 45 -3.137 -3.287 -0.643 1.00 0.00 H new ATOM 539 N HIS A 46 -3.218 -7.942 1.283 1.00 0.00 N ATOM 540 CA HIS A 46 -2.496 -9.103 1.751 1.00 0.00 C ATOM 541 C HIS A 46 -1.022 -8.786 1.730 1.00 0.00 C ATOM 542 O HIS A 46 -0.181 -9.653 1.634 1.00 0.00 O ATOM 543 CB HIS A 46 -2.825 -10.338 0.906 1.00 0.00 C ATOM 544 CG HIS A 46 -4.243 -10.816 1.070 1.00 0.00 C ATOM 545 ND1 HIS A 46 -4.673 -11.509 2.171 1.00 0.00 N ATOM 546 CD2 HIS A 46 -5.333 -10.671 0.277 1.00 0.00 C ATOM 547 CE1 HIS A 46 -5.952 -11.771 2.057 1.00 0.00 C ATOM 548 NE2 HIS A 46 -6.380 -11.273 0.918 1.00 0.00 N ATOM 0 H HIS A 46 -2.975 -7.650 0.336 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.798 -9.341 2.771 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -2.646 -10.108 -0.144 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -2.144 -11.145 1.176 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -5.368 -10.174 -0.681 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.553 -12.306 2.777 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -7.337 -11.327 0.569 1.00 0.00 H new ATOM 557 N CYS A 47 -0.736 -7.514 1.854 1.00 0.00 N ATOM 558 CA CYS A 47 0.610 -7.010 1.799 1.00 0.00 C ATOM 559 C CYS A 47 1.378 -7.253 3.103 1.00 0.00 C ATOM 560 O CYS A 47 0.815 -7.177 4.212 1.00 0.00 O ATOM 561 CB CYS A 47 0.614 -5.532 1.382 1.00 0.00 C ATOM 562 SG CYS A 47 -0.511 -4.475 2.313 1.00 0.00 S ATOM 0 H CYS A 47 -1.442 -6.792 1.998 1.00 0.00 H new ATOM 0 HA CYS A 47 1.146 -7.572 1.034 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.626 -5.143 1.489 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.358 -5.468 0.325 1.00 0.00 H new ATOM 0 HG CYS A 47 0.120 -3.407 2.703 1.00 0.00 H new ATOM 567 N VAL A 48 2.650 -7.534 2.953 1.00 0.00 N ATOM 568 CA VAL A 48 3.552 -7.872 4.039 1.00 0.00 C ATOM 569 C VAL A 48 4.677 -6.841 4.063 1.00 0.00 C ATOM 570 O VAL A 48 5.334 -6.614 3.043 1.00 0.00 O ATOM 571 CB VAL A 48 4.166 -9.294 3.827 1.00 0.00 C ATOM 572 CG1 VAL A 48 5.122 -9.664 4.949 1.00 0.00 C ATOM 573 CG2 VAL A 48 3.072 -10.347 3.690 1.00 0.00 C ATOM 0 H VAL A 48 3.106 -7.535 2.041 1.00 0.00 H new ATOM 0 HA VAL A 48 3.001 -7.871 4.979 1.00 0.00 H new ATOM 0 HB VAL A 48 4.736 -9.265 2.898 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.529 -10.659 4.767 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.936 -8.940 4.987 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.588 -9.659 5.899 1.00 0.00 H new ATOM 0 HG21 VAL A 48 3.526 -11.327 3.543 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.465 -10.360 4.595 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.442 -10.108 2.833 1.00 0.00 H new ATOM 583 N GLY A 49 4.907 -6.235 5.204 1.00 0.00 N ATOM 584 CA GLY A 49 5.885 -5.176 5.276 1.00 0.00 C ATOM 585 C GLY A 49 5.347 -3.962 4.575 1.00 0.00 C ATOM 586 O GLY A 49 5.987 -3.379 3.696 1.00 0.00 O ATOM 0 H GLY A 49 4.438 -6.453 6.083 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.109 -4.941 6.317 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.819 -5.495 4.813 1.00 0.00 H new ATOM 590 N CYS A 50 4.160 -3.601 4.944 1.00 0.00 N ATOM 591 CA CYS A 50 3.461 -2.531 4.322 1.00 0.00 C ATOM 592 C CYS A 50 3.632 -1.237 5.053 1.00 0.00 C ATOM 593 O CYS A 50 3.254 -1.114 6.212 1.00 0.00 O ATOM 594 CB CYS A 50 1.972 -2.838 4.228 1.00 0.00 C ATOM 595 SG CYS A 50 0.977 -1.409 3.732 1.00 0.00 S ATOM 0 H CYS A 50 3.643 -4.051 5.699 1.00 0.00 H new ATOM 0 HA CYS A 50 3.889 -2.428 3.325 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.819 -3.645 3.512 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.621 -3.199 5.195 1.00 0.00 H new ATOM 0 HG CYS A 50 0.016 -1.231 4.589 1.00 0.00 H new ATOM 600 N LYS A 51 4.209 -0.282 4.398 1.00 0.00 N ATOM 601 CA LYS A 51 4.188 1.043 4.910 1.00 0.00 C ATOM 602 C LYS A 51 3.286 1.820 3.991 1.00 0.00 C ATOM 603 O LYS A 51 3.695 2.231 2.917 1.00 0.00 O ATOM 604 CB LYS A 51 5.592 1.676 4.918 1.00 0.00 C ATOM 605 CG LYS A 51 6.643 0.910 5.699 1.00 0.00 C ATOM 606 CD LYS A 51 6.266 0.734 7.157 1.00 0.00 C ATOM 607 CE LYS A 51 7.365 0.012 7.912 1.00 0.00 C ATOM 608 NZ LYS A 51 7.679 -1.307 7.320 1.00 0.00 N ATOM 0 H LYS A 51 4.698 -0.397 3.510 1.00 0.00 H new ATOM 0 HA LYS A 51 3.839 1.048 5.943 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.932 1.779 3.888 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.517 2.682 5.331 1.00 0.00 H new ATOM 0 HG2 LYS A 51 6.788 -0.069 5.243 1.00 0.00 H new ATOM 0 HG3 LYS A 51 7.595 1.436 5.634 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.086 1.708 7.611 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.336 0.170 7.232 1.00 0.00 H new ATOM 0 HE2 LYS A 51 8.264 0.628 7.918 1.00 0.00 H new ATOM 0 HE3 LYS A 51 7.062 -0.121 8.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 8.252 -1.860 7.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 6.795 -1.816 7.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 8.211 -1.173 6.436 1.00 0.00 H new ATOM 622 N ASN A 52 2.047 1.916 4.349 1.00 0.00 N ATOM 623 CA ASN A 52 1.108 2.682 3.583 1.00 0.00 C ATOM 624 C ASN A 52 0.732 3.887 4.397 1.00 0.00 C ATOM 625 O ASN A 52 0.004 3.761 5.378 1.00 0.00 O ATOM 626 CB ASN A 52 -0.138 1.868 3.216 1.00 0.00 C ATOM 627 CG ASN A 52 -1.107 2.634 2.314 1.00 0.00 C ATOM 628 OD1 ASN A 52 -1.952 3.363 2.787 1.00 0.00 O ATOM 629 ND2 ASN A 52 -0.996 2.463 1.013 1.00 0.00 N ATOM 0 H ASN A 52 1.654 1.469 5.177 1.00 0.00 H new ATOM 0 HA ASN A 52 1.568 2.978 2.640 1.00 0.00 H new ATOM 0 HB2 ASN A 52 0.169 0.950 2.714 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.655 1.574 4.129 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.630 2.950 0.379 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -0.276 1.844 0.640 1.00 0.00 H new ATOM 636 N PRO A 53 1.250 5.065 4.042 1.00 0.00 N ATOM 637 CA PRO A 53 0.988 6.320 4.775 1.00 0.00 C ATOM 638 C PRO A 53 -0.487 6.753 4.810 1.00 0.00 C ATOM 639 O PRO A 53 -0.819 7.762 5.430 1.00 0.00 O ATOM 640 CB PRO A 53 1.817 7.351 4.006 1.00 0.00 C ATOM 641 CG PRO A 53 2.881 6.548 3.365 1.00 0.00 C ATOM 642 CD PRO A 53 2.211 5.283 2.949 1.00 0.00 C ATOM 0 HA PRO A 53 1.247 6.206 5.828 1.00 0.00 H new ATOM 0 HB2 PRO A 53 1.213 7.877 3.266 1.00 0.00 H new ATOM 0 HB3 PRO A 53 2.234 8.106 4.673 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.307 7.069 2.508 1.00 0.00 H new ATOM 0 HG3 PRO A 53 3.699 6.352 4.058 1.00 0.00 H new ATOM 0 HD2 PRO A 53 1.714 5.384 1.984 1.00 0.00 H new ATOM 0 HD3 PRO A 53 2.918 4.459 2.858 1.00 0.00 H new ATOM 650 N HIS A 54 -1.356 6.011 4.155 1.00 0.00 N ATOM 651 CA HIS A 54 -2.765 6.342 4.137 1.00 0.00 C ATOM 652 C HIS A 54 -3.478 5.587 5.226 1.00 0.00 C ATOM 653 O HIS A 54 -3.190 4.408 5.486 1.00 0.00 O ATOM 654 CB HIS A 54 -3.429 6.075 2.772 1.00 0.00 C ATOM 655 CG HIS A 54 -2.914 6.929 1.659 1.00 0.00 C ATOM 656 ND1 HIS A 54 -3.443 8.159 1.344 1.00 0.00 N ATOM 657 CD2 HIS A 54 -1.904 6.722 0.781 1.00 0.00 C ATOM 658 CE1 HIS A 54 -2.785 8.672 0.330 1.00 0.00 C ATOM 659 NE2 HIS A 54 -1.843 7.821 -0.035 1.00 0.00 N ATOM 0 H HIS A 54 -1.110 5.173 3.627 1.00 0.00 H new ATOM 0 HA HIS A 54 -2.847 7.414 4.314 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -3.282 5.028 2.508 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -4.503 6.232 2.867 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -1.265 5.852 0.733 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -2.981 9.630 -0.129 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -1.180 7.959 -0.798 1.00 0.00 H new