USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 308 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 Single : A 1 GLY N :NH3+ -139:sc= 0.00466 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.427 K(o=-0.43,f=-3.5!) USER MOD Single : A 7 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00883) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.0453 K(o=0.045,f=-3.6!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0274) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 171:sc= 0 (180deg=-0.00667) USER MOD Single : A 30 ASN : amide:sc= -0.189 X(o=-0.19,f=-0.0094) USER MOD Single : A 32 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.16) USER MOD Single : A 34 HIS : no HD1:sc= -0.338 X(o=-0.34,f=-0.48) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.596 -7.829 3.677 1.00 0.00 N ATOM 2 CA GLY A 1 6.166 -7.540 3.851 1.00 0.00 C ATOM 3 C GLY A 1 5.418 -8.102 2.667 1.00 0.00 C ATOM 4 O GLY A 1 5.562 -9.290 2.425 1.00 0.00 O ATOM 0 H1 GLY A 1 8.006 -8.116 4.589 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.713 -8.599 2.987 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.083 -6.977 3.332 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.799 -7.984 4.776 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.003 -6.465 3.927 1.00 0.00 H new ATOM 10 N VAL A 2 4.622 -7.288 1.929 1.00 0.00 N ATOM 11 CA VAL A 2 3.860 -7.802 0.789 1.00 0.00 C ATOM 12 C VAL A 2 3.993 -6.788 -0.327 1.00 0.00 C ATOM 13 O VAL A 2 3.245 -5.823 -0.311 1.00 0.00 O ATOM 14 CB VAL A 2 2.375 -8.000 1.216 1.00 0.00 C ATOM 15 CG1 VAL A 2 1.510 -8.471 0.013 1.00 0.00 C ATOM 16 CG2 VAL A 2 2.261 -9.022 2.381 1.00 0.00 C ATOM 0 H VAL A 2 4.499 -6.291 2.107 1.00 0.00 H new ATOM 0 HA VAL A 2 4.233 -8.768 0.448 1.00 0.00 H new ATOM 0 HB VAL A 2 2.001 -7.036 1.561 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.477 -8.602 0.337 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.550 -7.723 -0.779 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.895 -9.419 -0.363 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.214 -9.141 2.659 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.664 -9.983 2.062 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.826 -8.659 3.240 1.00 0.00 H new ATOM 26 N ILE A 3 4.927 -6.957 -1.295 1.00 0.00 N ATOM 27 CA ILE A 3 5.043 -5.973 -2.373 1.00 0.00 C ATOM 28 C ILE A 3 3.971 -6.297 -3.389 1.00 0.00 C ATOM 29 O ILE A 3 3.711 -7.474 -3.579 1.00 0.00 O ATOM 30 CB ILE A 3 6.456 -5.943 -3.034 1.00 0.00 C ATOM 31 CG1 ILE A 3 7.524 -5.594 -1.951 1.00 0.00 C ATOM 32 CG2 ILE A 3 6.499 -4.940 -4.225 1.00 0.00 C ATOM 33 CD1 ILE A 3 8.989 -5.639 -2.464 1.00 0.00 C ATOM 0 H ILE A 3 5.583 -7.737 -1.344 1.00 0.00 H new ATOM 0 HA ILE A 3 4.908 -4.974 -1.959 1.00 0.00 H new ATOM 0 HB ILE A 3 6.681 -6.928 -3.444 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.318 -4.597 -1.561 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.421 -6.289 -1.118 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.496 -4.941 -4.666 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.769 -5.238 -4.978 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.262 -3.939 -3.866 1.00 0.00 H new ATOM 0 HD11 ILE A 3 9.668 -5.384 -1.650 1.00 0.00 H new ATOM 0 HD12 ILE A 3 9.217 -6.641 -2.826 1.00 0.00 H new ATOM 0 HD13 ILE A 3 9.112 -4.923 -3.277 1.00 0.00 H new ATOM 45 N ILE A 4 3.363 -5.281 -4.047 1.00 0.00 N ATOM 46 CA ILE A 4 2.426 -5.525 -5.140 1.00 0.00 C ATOM 47 C ILE A 4 2.854 -4.651 -6.298 1.00 0.00 C ATOM 48 O ILE A 4 3.323 -3.547 -6.056 1.00 0.00 O ATOM 49 CB ILE A 4 0.940 -5.313 -4.729 1.00 0.00 C ATOM 50 CG1 ILE A 4 0.644 -3.827 -4.364 1.00 0.00 C ATOM 51 CG2 ILE A 4 0.591 -6.265 -3.554 1.00 0.00 C ATOM 52 CD1 ILE A 4 -0.843 -3.562 -4.001 1.00 0.00 C ATOM 0 H ILE A 4 3.511 -4.295 -3.832 1.00 0.00 H new ATOM 0 HA ILE A 4 2.462 -6.574 -5.434 1.00 0.00 H new ATOM 0 HB ILE A 4 0.306 -5.552 -5.583 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.273 -3.536 -3.522 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.923 -3.192 -5.205 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.449 -6.119 -3.264 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.739 -7.299 -3.867 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.239 -6.047 -2.705 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.976 -2.508 -3.758 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.476 -3.822 -4.849 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.122 -4.171 -3.141 1.00 0.00 H new ATOM 64 N ASN A 5 2.722 -5.149 -7.552 1.00 0.00 N ATOM 65 CA ASN A 5 3.299 -4.457 -8.701 1.00 0.00 C ATOM 66 C ASN A 5 2.210 -3.643 -9.352 1.00 0.00 C ATOM 67 O ASN A 5 1.705 -4.071 -10.378 1.00 0.00 O ATOM 68 CB ASN A 5 3.888 -5.539 -9.652 1.00 0.00 C ATOM 69 CG ASN A 5 4.937 -6.378 -8.957 1.00 0.00 C ATOM 70 OD1 ASN A 5 5.260 -6.121 -7.807 1.00 0.00 O ATOM 71 ND2 ASN A 5 5.496 -7.400 -9.642 1.00 0.00 N ATOM 0 H ASN A 5 2.228 -6.012 -7.778 1.00 0.00 H new ATOM 0 HA ASN A 5 4.102 -3.774 -8.423 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.086 -6.183 -10.013 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.327 -5.057 -10.526 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.208 -7.981 -9.200 1.00 0.00 H new ATOM 0 HD22 ASN A 5 5.206 -7.590 -10.601 1.00 0.00 H new ATOM 78 N VAL A 6 1.832 -2.480 -8.764 1.00 0.00 N ATOM 79 CA VAL A 6 0.694 -1.717 -9.280 1.00 0.00 C ATOM 80 C VAL A 6 1.054 -0.266 -9.537 1.00 0.00 C ATOM 81 O VAL A 6 1.421 0.409 -8.589 1.00 0.00 O ATOM 82 CB VAL A 6 -0.488 -1.810 -8.270 1.00 0.00 C ATOM 83 CG1 VAL A 6 -1.721 -1.011 -8.781 1.00 0.00 C ATOM 84 CG2 VAL A 6 -0.875 -3.296 -8.026 1.00 0.00 C ATOM 0 H VAL A 6 2.293 -2.067 -7.953 1.00 0.00 H new ATOM 0 HA VAL A 6 0.400 -2.149 -10.236 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.163 -1.370 -7.327 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.532 -1.092 -8.058 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.449 0.037 -8.905 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.047 -1.418 -9.739 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.702 -3.345 -7.318 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.176 -3.753 -8.969 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.018 -3.833 -7.620 1.00 0.00 H new ATOM 94 N LYS A 7 0.925 0.221 -10.800 1.00 0.00 N ATOM 95 CA LYS A 7 1.059 1.649 -11.110 1.00 0.00 C ATOM 96 C LYS A 7 0.297 2.492 -10.097 1.00 0.00 C ATOM 97 O LYS A 7 -0.858 2.795 -10.344 1.00 0.00 O ATOM 98 CB LYS A 7 0.547 1.904 -12.566 1.00 0.00 C ATOM 99 CG LYS A 7 -0.951 1.521 -12.795 1.00 0.00 C ATOM 100 CD LYS A 7 -1.218 1.005 -14.235 1.00 0.00 C ATOM 101 CE LYS A 7 -2.719 0.678 -14.482 1.00 0.00 C ATOM 102 NZ LYS A 7 -3.247 -0.367 -13.580 1.00 0.00 N ATOM 0 H LYS A 7 0.728 -0.364 -11.612 1.00 0.00 H new ATOM 0 HA LYS A 7 2.107 1.941 -11.048 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.682 2.958 -12.807 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.166 1.337 -13.261 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.240 0.753 -12.078 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.579 2.391 -12.602 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.890 1.756 -14.953 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.621 0.111 -14.414 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.307 1.587 -14.356 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.848 0.355 -15.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.240 -0.562 -13.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.687 -1.237 -13.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.185 -0.039 -12.595 1.00 0.00 H new ATOM 116 N CYS A 8 0.897 2.895 -8.953 1.00 0.00 N ATOM 117 CA CYS A 8 0.149 3.691 -7.975 1.00 0.00 C ATOM 118 C CYS A 8 0.224 5.133 -8.378 1.00 0.00 C ATOM 119 O CYS A 8 1.090 5.462 -9.175 1.00 0.00 O ATOM 120 CB CYS A 8 0.689 3.604 -6.522 1.00 0.00 C ATOM 121 SG CYS A 8 2.198 4.584 -6.169 1.00 0.00 S ATOM 0 H CYS A 8 1.862 2.687 -8.697 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.863 3.286 -7.975 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.099 3.928 -5.842 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.896 2.559 -6.294 1.00 0.00 H new ATOM 126 N LYS A 9 -0.648 5.988 -7.791 1.00 0.00 N ATOM 127 CA LYS A 9 -0.477 7.431 -7.908 1.00 0.00 C ATOM 128 C LYS A 9 -0.333 8.032 -6.531 1.00 0.00 C ATOM 129 O LYS A 9 0.587 8.819 -6.337 1.00 0.00 O ATOM 130 CB LYS A 9 -1.675 8.041 -8.681 1.00 0.00 C ATOM 131 CG LYS A 9 -1.508 9.552 -9.024 1.00 0.00 C ATOM 132 CD LYS A 9 -0.441 9.898 -10.107 1.00 0.00 C ATOM 133 CE LYS A 9 -0.802 9.375 -11.525 1.00 0.00 C ATOM 134 NZ LYS A 9 0.191 9.811 -12.528 1.00 0.00 N ATOM 0 H LYS A 9 -1.458 5.697 -7.244 1.00 0.00 H new ATOM 0 HA LYS A 9 0.428 7.657 -8.471 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.818 7.483 -9.606 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.580 7.912 -8.087 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.472 9.936 -9.358 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.252 10.085 -8.108 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.316 10.980 -10.149 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.519 9.477 -9.807 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.854 8.286 -11.511 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.790 9.737 -11.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.078 9.446 -13.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.222 10.850 -12.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.129 9.444 -12.270 1.00 0.00 H new ATOM 148 N ILE A 10 -1.236 7.691 -5.564 1.00 0.00 N ATOM 149 CA ILE A 10 -1.178 8.255 -4.212 1.00 0.00 C ATOM 150 C ILE A 10 -1.052 7.183 -3.116 1.00 0.00 C ATOM 151 O ILE A 10 -1.670 6.119 -3.127 1.00 0.00 O ATOM 152 CB ILE A 10 -2.352 9.273 -3.985 1.00 0.00 C ATOM 153 CG1 ILE A 10 -3.711 8.706 -4.496 1.00 0.00 C ATOM 154 CG2 ILE A 10 -2.037 10.648 -4.668 1.00 0.00 C ATOM 155 CD1 ILE A 10 -4.970 9.405 -3.912 1.00 0.00 C ATOM 0 H ILE A 10 -2.001 7.032 -5.710 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.252 8.824 -4.126 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.443 9.432 -2.911 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.738 8.789 -5.582 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.759 7.644 -4.256 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.864 11.337 -4.497 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.124 11.065 -4.243 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.903 10.500 -5.740 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.867 8.943 -4.325 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.974 9.300 -2.827 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.953 10.463 -4.174 1.00 0.00 H new ATOM 167 N SER A 11 -0.202 7.471 -2.107 1.00 0.00 N ATOM 168 CA SER A 11 0.028 6.503 -1.035 1.00 0.00 C ATOM 169 C SER A 11 -1.273 6.263 -0.316 1.00 0.00 C ATOM 170 O SER A 11 -1.433 5.164 0.189 1.00 0.00 O ATOM 171 CB SER A 11 1.119 6.949 -0.023 1.00 0.00 C ATOM 172 OG SER A 11 1.452 5.887 0.889 1.00 0.00 O ATOM 0 H SER A 11 0.319 8.343 -2.020 1.00 0.00 H new ATOM 0 HA SER A 11 0.398 5.587 -1.495 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.013 7.261 -0.563 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.766 7.815 0.537 1.00 0.00 H new ATOM 0 HG SER A 11 2.142 6.196 1.513 1.00 0.00 H new ATOM 178 N ARG A 12 -2.228 7.219 -0.254 1.00 0.00 N ATOM 179 CA ARG A 12 -3.509 6.918 0.390 1.00 0.00 C ATOM 180 C ARG A 12 -4.274 5.868 -0.389 1.00 0.00 C ATOM 181 O ARG A 12 -4.881 5.017 0.242 1.00 0.00 O ATOM 182 CB ARG A 12 -4.332 8.229 0.573 1.00 0.00 C ATOM 183 CG ARG A 12 -5.621 8.077 1.438 1.00 0.00 C ATOM 184 CD ARG A 12 -6.883 7.670 0.629 1.00 0.00 C ATOM 185 NE ARG A 12 -8.018 7.534 1.546 1.00 0.00 N ATOM 186 CZ ARG A 12 -8.737 8.538 1.991 1.00 0.00 C ATOM 187 NH1 ARG A 12 -8.550 9.802 1.692 1.00 0.00 N ATOM 188 NH2 ARG A 12 -9.709 8.207 2.800 1.00 0.00 N ATOM 0 H ARG A 12 -2.136 8.164 -0.627 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.321 6.500 1.379 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.691 8.983 1.031 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.614 8.605 -0.411 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.441 7.329 2.211 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.817 9.021 1.947 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.101 8.421 -0.130 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.707 6.730 0.106 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.266 6.596 1.860 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.793 10.071 1.064 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.162 10.516 2.088 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.861 7.228 3.041 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -10.315 8.928 3.191 1.00 0.00 H new ATOM 202 N GLN A 13 -4.281 5.874 -1.743 1.00 0.00 N ATOM 203 CA GLN A 13 -5.103 4.897 -2.465 1.00 0.00 C ATOM 204 C GLN A 13 -4.549 3.499 -2.335 1.00 0.00 C ATOM 205 O GLN A 13 -5.359 2.594 -2.462 1.00 0.00 O ATOM 206 CB GLN A 13 -5.387 5.166 -3.973 1.00 0.00 C ATOM 207 CG GLN A 13 -4.230 4.713 -4.911 1.00 0.00 C ATOM 208 CD GLN A 13 -4.461 5.149 -6.336 1.00 0.00 C ATOM 209 OE1 GLN A 13 -3.751 6.029 -6.797 1.00 0.00 O ATOM 210 NE2 GLN A 13 -5.435 4.557 -7.057 1.00 0.00 N ATOM 0 H GLN A 13 -3.749 6.517 -2.329 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.064 5.010 -1.963 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.302 4.648 -4.261 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.565 6.232 -4.117 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.288 5.127 -4.552 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.136 3.628 -4.874 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -6.008 3.825 -6.636 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.599 4.841 -8.023 1.00 0.00 H new ATOM 219 N CYS A 14 -3.228 3.285 -2.111 1.00 0.00 N ATOM 220 CA CYS A 14 -2.793 1.920 -1.747 1.00 0.00 C ATOM 221 C CYS A 14 -2.931 1.622 -0.264 1.00 0.00 C ATOM 222 O CYS A 14 -2.981 0.458 0.105 1.00 0.00 O ATOM 223 CB CYS A 14 -1.330 1.598 -2.114 1.00 0.00 C ATOM 224 SG CYS A 14 -1.066 1.532 -3.904 1.00 0.00 S ATOM 0 H CYS A 14 -2.492 3.989 -2.171 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.468 1.299 -2.336 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.675 2.354 -1.680 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.050 0.642 -1.673 1.00 0.00 H new ATOM 229 N LEU A 15 -2.984 2.639 0.626 1.00 0.00 N ATOM 230 CA LEU A 15 -3.221 2.395 2.042 1.00 0.00 C ATOM 231 C LEU A 15 -4.605 1.805 2.182 1.00 0.00 C ATOM 232 O LEU A 15 -4.786 0.985 3.070 1.00 0.00 O ATOM 233 CB LEU A 15 -3.066 3.720 2.842 1.00 0.00 C ATOM 234 CG LEU A 15 -3.556 3.697 4.315 1.00 0.00 C ATOM 235 CD1 LEU A 15 -2.840 2.619 5.174 1.00 0.00 C ATOM 236 CD2 LEU A 15 -3.356 5.098 4.958 1.00 0.00 C ATOM 0 H LEU A 15 -2.866 3.622 0.379 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.492 1.694 2.449 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.013 4.002 2.836 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.608 4.504 2.313 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.614 3.437 4.294 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.225 2.652 6.193 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.024 1.633 4.748 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.768 2.815 5.184 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.701 5.077 5.992 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.299 5.362 4.934 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.928 5.839 4.400 1.00 0.00 H new ATOM 248 N GLU A 16 -5.604 2.162 1.340 1.00 0.00 N ATOM 249 CA GLU A 16 -6.931 1.563 1.505 1.00 0.00 C ATOM 250 C GLU A 16 -6.896 0.039 1.430 1.00 0.00 C ATOM 251 O GLU A 16 -7.231 -0.561 2.440 1.00 0.00 O ATOM 252 CB GLU A 16 -8.014 2.200 0.586 1.00 0.00 C ATOM 253 CG GLU A 16 -8.291 3.687 0.949 1.00 0.00 C ATOM 254 CD GLU A 16 -9.261 4.355 0.005 1.00 0.00 C ATOM 255 OE1 GLU A 16 -9.879 3.652 -0.840 1.00 0.00 O ATOM 256 OE2 GLU A 16 -9.413 5.603 0.102 1.00 0.00 O ATOM 0 H GLU A 16 -5.516 2.832 0.576 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.245 1.807 2.520 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.690 2.135 -0.453 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.939 1.629 0.668 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -8.686 3.740 1.964 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.350 4.238 0.944 1.00 0.00 H new ATOM 263 N PRO A 17 -6.520 -0.681 0.340 1.00 0.00 N ATOM 264 CA PRO A 17 -6.541 -2.139 0.385 1.00 0.00 C ATOM 265 C PRO A 17 -5.523 -2.701 1.353 1.00 0.00 C ATOM 266 O PRO A 17 -5.769 -3.779 1.871 1.00 0.00 O ATOM 267 CB PRO A 17 -6.208 -2.487 -1.088 1.00 0.00 C ATOM 268 CG PRO A 17 -5.392 -1.271 -1.583 1.00 0.00 C ATOM 269 CD PRO A 17 -6.108 -0.073 -0.911 1.00 0.00 C ATOM 0 HA PRO A 17 -7.481 -2.560 0.741 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.633 -3.410 -1.160 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.113 -2.628 -1.679 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.347 -1.337 -1.282 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.406 -1.191 -2.670 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.442 0.777 -0.760 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.955 0.286 -1.496 1.00 0.00 H new ATOM 277 N CYS A 18 -4.390 -2.014 1.637 1.00 0.00 N ATOM 278 CA CYS A 18 -3.469 -2.544 2.642 1.00 0.00 C ATOM 279 C CYS A 18 -4.246 -2.714 3.938 1.00 0.00 C ATOM 280 O CYS A 18 -4.119 -3.725 4.618 1.00 0.00 O ATOM 281 CB CYS A 18 -2.244 -1.610 2.872 1.00 0.00 C ATOM 282 SG CYS A 18 -1.174 -1.299 1.422 1.00 0.00 S ATOM 0 H CYS A 18 -4.110 -1.135 1.202 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.072 -3.497 2.291 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.610 -0.651 3.238 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.630 -2.040 3.663 1.00 0.00 H new ATOM 287 N LYS A 19 -5.082 -1.722 4.320 1.00 0.00 N ATOM 288 CA LYS A 19 -5.878 -1.841 5.541 1.00 0.00 C ATOM 289 C LYS A 19 -6.842 -2.990 5.377 1.00 0.00 C ATOM 290 O LYS A 19 -6.903 -3.830 6.262 1.00 0.00 O ATOM 291 CB LYS A 19 -6.605 -0.501 5.866 1.00 0.00 C ATOM 292 CG LYS A 19 -7.492 -0.540 7.147 1.00 0.00 C ATOM 293 CD LYS A 19 -8.930 -1.084 6.897 1.00 0.00 C ATOM 294 CE LYS A 19 -9.852 -0.975 8.143 1.00 0.00 C ATOM 295 NZ LYS A 19 -9.441 -1.909 9.213 1.00 0.00 N ATOM 0 H LYS A 19 -5.215 -0.851 3.806 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.229 -2.049 6.392 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.858 0.284 5.981 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.229 -0.226 5.016 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.003 -1.161 7.898 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.561 0.466 7.561 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.381 -0.534 6.071 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.868 -2.128 6.589 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.830 0.046 8.523 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.882 -1.185 7.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.080 -1.807 10.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.486 -2.885 8.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.467 -1.693 9.508 1.00 0.00 H new ATOM 309 N LYS A 20 -7.602 -3.034 4.256 1.00 0.00 N ATOM 310 CA LYS A 20 -8.618 -4.075 4.080 1.00 0.00 C ATOM 311 C LYS A 20 -8.082 -5.434 4.470 1.00 0.00 C ATOM 312 O LYS A 20 -8.733 -6.131 5.233 1.00 0.00 O ATOM 313 CB LYS A 20 -9.118 -4.145 2.609 1.00 0.00 C ATOM 314 CG LYS A 20 -10.302 -5.134 2.424 1.00 0.00 C ATOM 315 CD LYS A 20 -10.794 -5.221 0.950 1.00 0.00 C ATOM 316 CE LYS A 20 -9.769 -5.821 -0.055 1.00 0.00 C ATOM 317 NZ LYS A 20 -9.357 -7.188 0.331 1.00 0.00 N ATOM 0 H LYS A 20 -7.527 -2.373 3.483 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.451 -3.808 4.731 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -9.427 -3.151 2.287 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.293 -4.447 1.963 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.996 -6.125 2.759 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.131 -4.824 3.061 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.702 -5.823 0.922 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.065 -4.220 0.614 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.208 -5.842 -1.053 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.891 -5.177 -0.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.727 -7.579 -0.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.855 -7.155 1.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.199 -7.792 0.421 1.00 0.00 H new ATOM 331 N ALA A 21 -6.897 -5.830 3.950 1.00 0.00 N ATOM 332 CA ALA A 21 -6.375 -7.158 4.264 1.00 0.00 C ATOM 333 C ALA A 21 -6.066 -7.244 5.744 1.00 0.00 C ATOM 334 O ALA A 21 -6.595 -8.122 6.408 1.00 0.00 O ATOM 335 CB ALA A 21 -5.116 -7.487 3.418 1.00 0.00 C ATOM 0 H ALA A 21 -6.311 -5.265 3.335 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.135 -7.898 4.013 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.754 -8.482 3.677 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.372 -7.458 2.359 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.337 -6.752 3.624 1.00 0.00 H new ATOM 341 N GLY A 22 -5.216 -6.332 6.269 1.00 0.00 N ATOM 342 CA GLY A 22 -4.899 -6.323 7.701 1.00 0.00 C ATOM 343 C GLY A 22 -3.505 -5.794 7.970 1.00 0.00 C ATOM 344 O GLY A 22 -2.706 -6.472 8.601 1.00 0.00 O ATOM 0 H GLY A 22 -4.748 -5.607 5.726 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.628 -5.709 8.230 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.986 -7.334 8.098 1.00 0.00 H new ATOM 348 N MET A 23 -3.203 -4.571 7.473 1.00 0.00 N ATOM 349 CA MET A 23 -1.855 -4.018 7.565 1.00 0.00 C ATOM 350 C MET A 23 -1.827 -2.876 8.545 1.00 0.00 C ATOM 351 O MET A 23 -2.826 -2.181 8.638 1.00 0.00 O ATOM 352 CB MET A 23 -1.423 -3.470 6.181 1.00 0.00 C ATOM 353 CG MET A 23 -1.185 -4.577 5.113 1.00 0.00 C ATOM 354 SD MET A 23 -1.987 -6.190 5.378 1.00 0.00 S ATOM 355 CE MET A 23 -1.382 -7.072 3.903 1.00 0.00 C ATOM 0 H MET A 23 -3.878 -3.962 7.010 1.00 0.00 H new ATOM 0 HA MET A 23 -1.180 -4.809 7.894 1.00 0.00 H new ATOM 0 HB2 MET A 23 -2.189 -2.785 5.817 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.508 -2.890 6.300 1.00 0.00 H new ATOM 0 HG2 MET A 23 -1.517 -4.191 4.149 1.00 0.00 H new ATOM 0 HG3 MET A 23 -0.111 -4.744 5.036 1.00 0.00 H new ATOM 0 HE1 MET A 23 -1.777 -8.088 3.899 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.714 -6.550 3.005 1.00 0.00 H new ATOM 0 HE3 MET A 23 -0.293 -7.106 3.921 1.00 0.00 H new ATOM 365 N ARG A 24 -0.693 -2.669 9.254 1.00 0.00 N ATOM 366 CA ARG A 24 -0.579 -1.524 10.145 1.00 0.00 C ATOM 367 C ARG A 24 0.047 -0.364 9.404 1.00 0.00 C ATOM 368 O ARG A 24 -0.121 0.740 9.901 1.00 0.00 O ATOM 369 CB ARG A 24 0.194 -1.932 11.426 1.00 0.00 C ATOM 370 CG ARG A 24 0.152 -0.854 12.548 1.00 0.00 C ATOM 371 CD ARG A 24 0.633 -1.410 13.919 1.00 0.00 C ATOM 372 NE ARG A 24 0.099 -0.606 15.026 1.00 0.00 N ATOM 373 CZ ARG A 24 0.629 0.514 15.455 1.00 0.00 C ATOM 374 NH1 ARG A 24 1.695 1.079 14.947 1.00 0.00 N ATOM 375 NH2 ARG A 24 0.017 1.076 16.465 1.00 0.00 N ATOM 0 H ARG A 24 0.129 -3.271 9.219 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.564 -1.190 10.471 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.223 -2.862 11.811 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.233 -2.133 11.165 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.778 -0.009 12.261 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.866 -0.477 12.648 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.312 -2.446 14.029 1.00 0.00 H new ATOM 0 HD3 ARG A 24 1.722 -1.408 13.955 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.743 -0.942 15.494 1.00 0.00 H new ATOM 0 HH11 ARG A 24 2.176 0.645 14.159 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.045 1.953 15.339 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.814 0.640 16.864 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.371 1.950 16.854 1.00 0.00 H new ATOM 389 N PHE A 25 0.731 -0.547 8.237 1.00 0.00 N ATOM 390 CA PHE A 25 1.171 0.634 7.478 1.00 0.00 C ATOM 391 C PHE A 25 0.977 0.489 5.984 1.00 0.00 C ATOM 392 O PHE A 25 0.806 -0.624 5.512 1.00 0.00 O ATOM 393 CB PHE A 25 2.638 1.019 7.799 1.00 0.00 C ATOM 394 CG PHE A 25 2.779 1.428 9.268 1.00 0.00 C ATOM 395 CD1 PHE A 25 2.525 2.750 9.653 1.00 0.00 C ATOM 396 CD2 PHE A 25 3.172 0.491 10.229 1.00 0.00 C ATOM 397 CE1 PHE A 25 2.729 3.148 10.976 1.00 0.00 C ATOM 398 CE2 PHE A 25 3.402 0.895 11.547 1.00 0.00 C ATOM 399 CZ PHE A 25 3.189 2.225 11.919 1.00 0.00 C ATOM 0 H PHE A 25 0.973 -1.450 7.830 1.00 0.00 H new ATOM 0 HA PHE A 25 0.523 1.446 7.808 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.296 0.176 7.586 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.953 1.840 7.155 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.170 3.464 8.925 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.298 -0.545 9.952 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.531 4.168 11.270 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.745 0.178 12.279 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.380 2.539 12.934 1.00 0.00 H new ATOM 409 N GLY A 26 1.001 1.626 5.239 1.00 0.00 N ATOM 410 CA GLY A 26 0.815 1.606 3.788 1.00 0.00 C ATOM 411 C GLY A 26 1.750 2.612 3.153 1.00 0.00 C ATOM 412 O GLY A 26 1.627 3.780 3.487 1.00 0.00 O ATOM 0 H GLY A 26 1.147 2.557 5.630 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.015 0.608 3.397 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.219 1.844 3.538 1.00 0.00 H new ATOM 416 N LYS A 27 2.684 2.190 2.264 1.00 0.00 N ATOM 417 CA LYS A 27 3.679 3.113 1.707 1.00 0.00 C ATOM 418 C LYS A 27 3.734 2.887 0.212 1.00 0.00 C ATOM 419 O LYS A 27 3.917 1.731 -0.135 1.00 0.00 O ATOM 420 CB LYS A 27 5.026 2.767 2.405 1.00 0.00 C ATOM 421 CG LYS A 27 6.241 3.599 1.895 1.00 0.00 C ATOM 422 CD LYS A 27 7.076 4.216 3.058 1.00 0.00 C ATOM 423 CE LYS A 27 6.375 5.452 3.689 1.00 0.00 C ATOM 424 NZ LYS A 27 7.200 6.065 4.750 1.00 0.00 N ATOM 0 H LYS A 27 2.761 1.230 1.928 1.00 0.00 H new ATOM 0 HA LYS A 27 3.444 4.164 1.875 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.917 2.924 3.478 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.237 1.708 2.257 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.885 2.961 1.289 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.883 4.398 1.246 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.240 3.461 3.827 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.057 4.508 2.684 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.172 6.191 2.914 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.413 5.152 4.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.700 6.886 5.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.373 5.368 5.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.108 6.374 4.349 1.00 0.00 H new ATOM 438 N CYS A 28 3.583 3.912 -0.675 1.00 0.00 N ATOM 439 CA CYS A 28 3.809 3.711 -2.112 1.00 0.00 C ATOM 440 C CYS A 28 5.062 4.471 -2.468 1.00 0.00 C ATOM 441 O CYS A 28 5.212 5.571 -1.963 1.00 0.00 O ATOM 442 CB CYS A 28 2.723 4.180 -3.126 1.00 0.00 C ATOM 443 SG CYS A 28 3.188 3.494 -4.768 1.00 0.00 S ATOM 0 H CYS A 28 3.312 4.860 -0.415 1.00 0.00 H new ATOM 0 HA CYS A 28 3.832 2.626 -2.218 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.737 3.826 -2.826 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.674 5.268 -3.163 1.00 0.00 H new ATOM 448 N MET A 29 5.925 3.905 -3.344 1.00 0.00 N ATOM 449 CA MET A 29 7.058 4.644 -3.878 1.00 0.00 C ATOM 450 C MET A 29 6.728 4.829 -5.340 1.00 0.00 C ATOM 451 O MET A 29 6.349 3.837 -5.941 1.00 0.00 O ATOM 452 CB MET A 29 8.364 3.829 -3.728 1.00 0.00 C ATOM 453 CG MET A 29 8.850 3.779 -2.257 1.00 0.00 C ATOM 454 SD MET A 29 9.491 5.425 -1.789 1.00 0.00 S ATOM 455 CE MET A 29 8.434 5.844 -0.373 1.00 0.00 C ATOM 0 H MET A 29 5.847 2.947 -3.684 1.00 0.00 H new ATOM 0 HA MET A 29 7.217 5.588 -3.357 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.202 2.814 -4.091 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.141 4.271 -4.352 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.030 3.493 -1.599 1.00 0.00 H new ATOM 0 HG3 MET A 29 9.629 3.025 -2.143 1.00 0.00 H new ATOM 0 HE1 MET A 29 8.814 6.744 0.111 1.00 0.00 H new ATOM 0 HE2 MET A 29 7.416 6.021 -0.719 1.00 0.00 H new ATOM 0 HE3 MET A 29 8.437 5.019 0.340 1.00 0.00 H new ATOM 465 N ASN A 30 6.856 6.067 -5.879 1.00 0.00 N ATOM 466 CA ASN A 30 6.365 6.376 -7.219 1.00 0.00 C ATOM 467 C ASN A 30 6.577 5.219 -8.168 1.00 0.00 C ATOM 468 O ASN A 30 7.642 5.127 -8.759 1.00 0.00 O ATOM 469 CB ASN A 30 7.047 7.671 -7.740 1.00 0.00 C ATOM 470 CG ASN A 30 6.559 8.007 -9.130 1.00 0.00 C ATOM 471 OD1 ASN A 30 5.610 8.766 -9.253 1.00 0.00 O ATOM 472 ND2 ASN A 30 7.182 7.455 -10.194 1.00 0.00 N ATOM 0 H ASN A 30 7.294 6.854 -5.400 1.00 0.00 H new ATOM 0 HA ASN A 30 5.289 6.545 -7.165 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.833 8.499 -7.064 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.129 7.540 -7.750 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.863 7.668 -11.139 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.972 6.825 -10.052 1.00 0.00 H new ATOM 479 N GLY A 31 5.571 4.322 -8.310 1.00 0.00 N ATOM 480 CA GLY A 31 5.722 3.165 -9.183 1.00 0.00 C ATOM 481 C GLY A 31 4.955 1.994 -8.617 1.00 0.00 C ATOM 482 O GLY A 31 3.925 1.652 -9.178 1.00 0.00 O ATOM 0 H GLY A 31 4.670 4.387 -7.836 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.357 3.402 -10.182 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.777 2.907 -9.282 1.00 0.00 H new ATOM 486 N LYS A 32 5.436 1.388 -7.504 1.00 0.00 N ATOM 487 CA LYS A 32 4.851 0.137 -7.005 1.00 0.00 C ATOM 488 C LYS A 32 4.415 0.331 -5.577 1.00 0.00 C ATOM 489 O LYS A 32 4.951 1.234 -4.955 1.00 0.00 O ATOM 490 CB LYS A 32 5.929 -0.978 -7.046 1.00 0.00 C ATOM 491 CG LYS A 32 6.470 -1.190 -8.490 1.00 0.00 C ATOM 492 CD LYS A 32 7.803 -1.995 -8.514 1.00 0.00 C ATOM 493 CE LYS A 32 7.619 -3.524 -8.314 1.00 0.00 C ATOM 494 NZ LYS A 32 7.276 -4.160 -9.601 1.00 0.00 N ATOM 0 H LYS A 32 6.214 1.744 -6.949 1.00 0.00 H new ATOM 0 HA LYS A 32 3.998 -0.141 -7.623 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.752 -0.715 -6.382 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.505 -1.911 -6.674 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.721 -1.716 -9.082 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.626 -0.220 -8.962 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.304 -1.821 -9.466 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.461 -1.613 -7.733 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.535 -3.960 -7.915 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.832 -3.712 -7.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.304 -5.194 -9.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.321 -3.867 -9.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.962 -3.868 -10.326 1.00 0.00 H new ATOM 508 N CYS A 33 3.472 -0.493 -5.049 1.00 0.00 N ATOM 509 CA CYS A 33 2.993 -0.282 -3.683 1.00 0.00 C ATOM 510 C CYS A 33 3.581 -1.317 -2.757 1.00 0.00 C ATOM 511 O CYS A 33 3.850 -2.419 -3.205 1.00 0.00 O ATOM 512 CB CYS A 33 1.444 -0.218 -3.571 1.00 0.00 C ATOM 513 SG CYS A 33 0.958 1.477 -4.004 1.00 0.00 S ATOM 0 H CYS A 33 3.048 -1.281 -5.540 1.00 0.00 H new ATOM 0 HA CYS A 33 3.342 0.703 -3.374 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.977 -0.938 -4.243 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.119 -0.468 -2.561 1.00 0.00 H new ATOM 518 N HIS A 34 3.789 -0.948 -1.468 1.00 0.00 N ATOM 519 CA HIS A 34 4.316 -1.872 -0.473 1.00 0.00 C ATOM 520 C HIS A 34 3.266 -1.881 0.614 1.00 0.00 C ATOM 521 O HIS A 34 3.046 -0.829 1.191 1.00 0.00 O ATOM 522 CB HIS A 34 5.682 -1.399 0.086 1.00 0.00 C ATOM 523 CG HIS A 34 6.800 -1.525 -0.922 1.00 0.00 C ATOM 524 ND1 HIS A 34 7.922 -2.168 -0.684 1.00 0.00 N ATOM 525 CD2 HIS A 34 6.824 -1.010 -2.168 1.00 0.00 C ATOM 526 CE1 HIS A 34 8.691 -2.107 -1.724 1.00 0.00 C ATOM 527 NE2 HIS A 34 8.115 -1.451 -2.624 1.00 0.00 N ATOM 0 H HIS A 34 3.595 -0.013 -1.109 1.00 0.00 H new ATOM 0 HA HIS A 34 4.502 -2.861 -0.893 1.00 0.00 H new ATOM 0 HB2 HIS A 34 5.600 -0.359 0.403 1.00 0.00 H new ATOM 0 HB3 HIS A 34 5.930 -1.984 0.972 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.077 -0.425 -2.684 1.00 0.00 H new ATOM 0 HE1 HIS A 34 9.672 -2.551 -1.804 1.00 0.00 H new ATOM 0 HE2 HIS A 34 8.505 -1.258 -3.546 1.00 0.00 H new ATOM 535 N CYS A 35 2.614 -3.037 0.883 1.00 0.00 N ATOM 536 CA CYS A 35 1.633 -3.124 1.954 1.00 0.00 C ATOM 537 C CYS A 35 2.364 -3.775 3.107 1.00 0.00 C ATOM 538 O CYS A 35 3.004 -4.786 2.865 1.00 0.00 O ATOM 539 CB CYS A 35 0.390 -3.955 1.554 1.00 0.00 C ATOM 540 SG CYS A 35 -0.871 -3.107 0.535 1.00 0.00 S ATOM 0 H CYS A 35 2.758 -3.907 0.370 1.00 0.00 H new ATOM 0 HA CYS A 35 1.247 -2.136 2.207 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.730 -4.836 1.011 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.091 -4.309 2.466 1.00 0.00 H new ATOM 545 N THR A 36 2.296 -3.203 4.334 1.00 0.00 N ATOM 546 CA THR A 36 3.158 -3.651 5.424 1.00 0.00 C ATOM 547 C THR A 36 2.295 -4.370 6.441 1.00 0.00 C ATOM 548 O THR A 36 1.582 -3.666 7.147 1.00 0.00 O ATOM 549 CB THR A 36 3.830 -2.392 6.031 1.00 0.00 C ATOM 550 OG1 THR A 36 4.493 -1.628 5.009 1.00 0.00 O ATOM 551 CG2 THR A 36 4.807 -2.748 7.182 1.00 0.00 C ATOM 0 H THR A 36 1.660 -2.444 4.579 1.00 0.00 H new ATOM 0 HA THR A 36 3.934 -4.339 5.087 1.00 0.00 H new ATOM 0 HB THR A 36 3.040 -1.779 6.464 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.910 -0.837 5.410 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.253 -1.835 7.576 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.263 -3.258 7.977 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.593 -3.402 6.803 1.00 0.00 H new ATOM 559 N PRO A 37 2.315 -5.731 6.531 1.00 0.00 N ATOM 560 CA PRO A 37 1.302 -6.437 7.297 1.00 0.00 C ATOM 561 C PRO A 37 1.474 -6.201 8.773 1.00 0.00 C ATOM 562 O PRO A 37 2.569 -5.838 9.172 1.00 0.00 O ATOM 563 CB PRO A 37 1.569 -7.906 6.887 1.00 0.00 C ATOM 564 CG PRO A 37 3.080 -7.914 6.574 1.00 0.00 C ATOM 565 CD PRO A 37 3.312 -6.558 5.864 1.00 0.00 C ATOM 0 HA PRO A 37 0.278 -6.119 7.100 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.320 -8.600 7.690 1.00 0.00 H new ATOM 0 HB3 PRO A 37 0.976 -8.196 6.020 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.677 -7.998 7.482 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.352 -8.753 5.934 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.325 -6.183 6.009 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.146 -6.620 4.789 1.00 0.00 H new ATOM 573 N LYS A 38 0.412 -6.396 9.592 1.00 0.00 N ATOM 574 CA LYS A 38 0.577 -6.192 11.028 1.00 0.00 C ATOM 575 C LYS A 38 1.236 -7.426 11.586 1.00 0.00 C ATOM 576 O LYS A 38 2.375 -7.390 12.024 1.00 0.00 O ATOM 577 CB LYS A 38 -0.769 -5.926 11.752 1.00 0.00 C ATOM 578 CG LYS A 38 -0.537 -5.659 13.267 1.00 0.00 C ATOM 579 CD LYS A 38 -1.823 -5.152 13.972 1.00 0.00 C ATOM 580 CE LYS A 38 -1.584 -4.949 15.493 1.00 0.00 C ATOM 581 NZ LYS A 38 -2.779 -4.396 16.161 1.00 0.00 N ATOM 582 OXT LYS A 38 0.565 -8.574 11.602 1.00 0.00 O ATOM 0 H LYS A 38 -0.520 -6.680 9.291 1.00 0.00 H new ATOM 0 HA LYS A 38 1.189 -5.305 11.193 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.268 -5.069 11.299 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -1.431 -6.783 11.626 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.197 -6.576 13.749 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.257 -4.922 13.388 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.141 -4.212 13.522 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -2.631 -5.868 13.820 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.319 -5.902 15.951 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.739 -4.277 15.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -2.584 -4.273 17.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -3.017 -3.475 15.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -3.579 -5.050 16.039 1.00 0.00 H new TER 596 LYS A 38