USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 459 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0479) USER MOD Single : A 15 LYS NZ :NH3+ -171:sc= 1.24 (180deg=1.11) USER MOD Single : A 17 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0159) USER MOD Single : A 20 SER OG : rot -160:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc=-0.00644 USER MOD Single : A 23 TYR OH : rot 98:sc= 0.91 USER MOD Single : A 24 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0387) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 136:sc= 1.12 (180deg=0.117) USER MOD Single : A 29 GLN : amide:sc= -0.0539 X(o=-0.054,f=-0.28) USER MOD Single : A 35 TYR OH : rot -69:sc= 0.954 USER MOD Single : A 36 SER OG : rot -65:sc= 0.403 USER MOD Single : A 41 ASN : amide:sc= -1.15 K(o=-1.1,f=-8!) USER MOD Single : A 43 ASN : amide:sc= 2.96 K(o=3,f=-6.5!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.805 USER MOD Single : A 54 THR OG1 : rot 82:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 11 N ALA A 2 6.657 -8.320 6.993 1.00 0.51 N ATOM 12 CA ALA A 2 6.195 -9.241 5.961 1.00 0.48 C ATOM 13 C ALA A 2 6.984 -9.009 4.674 1.00 0.41 C ATOM 14 O ALA A 2 7.449 -7.899 4.423 1.00 0.53 O ATOM 15 CB ALA A 2 4.702 -9.014 5.710 1.00 0.60 C ATOM 0 HA ALA A 2 6.351 -10.268 6.291 1.00 0.48 H new ATOM 0 HB1 ALA A 2 4.354 -9.701 4.939 1.00 0.60 H new ATOM 0 HB2 ALA A 2 4.147 -9.191 6.631 1.00 0.60 H new ATOM 0 HB3 ALA A 2 4.540 -7.988 5.381 1.00 0.60 H new ATOM 21 N LYS A 3 7.124 -10.048 3.846 1.00 0.45 N ATOM 22 CA LYS A 3 7.898 -10.000 2.612 1.00 0.43 C ATOM 23 C LYS A 3 7.381 -8.879 1.714 1.00 0.38 C ATOM 24 O LYS A 3 8.133 -8.003 1.288 1.00 0.41 O ATOM 25 CB LYS A 3 7.808 -11.368 1.915 1.00 0.54 C ATOM 26 CG LYS A 3 9.013 -11.669 1.011 1.00 0.88 C ATOM 27 CD LYS A 3 8.920 -13.113 0.491 1.00 2.12 C ATOM 28 CE LYS A 3 10.116 -13.533 -0.381 1.00 3.27 C ATOM 29 NZ LYS A 3 10.047 -12.992 -1.756 1.00 4.83 N ATOM 0 H LYS A 3 6.695 -10.957 4.021 1.00 0.45 H new ATOM 0 HA LYS A 3 8.944 -9.788 2.832 1.00 0.43 H new ATOM 0 HB2 LYS A 3 7.726 -12.149 2.671 1.00 0.54 H new ATOM 0 HB3 LYS A 3 6.897 -11.405 1.318 1.00 0.54 H new ATOM 0 HG2 LYS A 3 9.036 -10.971 0.174 1.00 0.88 H new ATOM 0 HG3 LYS A 3 9.941 -11.531 1.566 1.00 0.88 H new ATOM 0 HD2 LYS A 3 8.845 -13.792 1.340 1.00 2.12 H new ATOM 0 HD3 LYS A 3 8.003 -13.223 -0.088 1.00 2.12 H new ATOM 0 HE2 LYS A 3 11.039 -13.195 0.091 1.00 3.27 H new ATOM 0 HE3 LYS A 3 10.161 -14.621 -0.426 1.00 3.27 H new ATOM 0 HZ1 LYS A 3 10.878 -13.308 -2.295 1.00 4.83 H new ATOM 0 HZ2 LYS A 3 9.182 -13.334 -2.221 1.00 4.83 H new ATOM 0 HZ3 LYS A 3 10.032 -11.953 -1.720 1.00 4.83 H new ATOM 43 N TYR A 4 6.073 -8.925 1.462 1.00 0.34 N ATOM 44 CA TYR A 4 5.368 -7.979 0.615 1.00 0.34 C ATOM 45 C TYR A 4 5.493 -6.531 1.076 1.00 0.30 C ATOM 46 O TYR A 4 5.301 -5.624 0.272 1.00 0.34 O ATOM 47 CB TYR A 4 3.902 -8.379 0.504 1.00 0.37 C ATOM 48 CG TYR A 4 3.146 -8.533 1.809 1.00 0.34 C ATOM 49 CD1 TYR A 4 2.616 -7.400 2.455 1.00 0.39 C ATOM 50 CD2 TYR A 4 2.861 -9.818 2.308 1.00 0.43 C ATOM 51 CE1 TYR A 4 1.837 -7.555 3.612 1.00 0.51 C ATOM 52 CE2 TYR A 4 2.060 -9.971 3.453 1.00 0.45 C ATOM 53 CZ TYR A 4 1.547 -8.837 4.104 1.00 0.47 C ATOM 54 OH TYR A 4 0.789 -8.976 5.227 1.00 0.61 O ATOM 0 H TYR A 4 5.463 -9.643 1.855 1.00 0.34 H new ATOM 0 HA TYR A 4 5.844 -8.022 -0.365 1.00 0.34 H new ATOM 0 HB2 TYR A 4 3.389 -7.633 -0.102 1.00 0.37 H new ATOM 0 HB3 TYR A 4 3.845 -9.323 -0.037 1.00 0.37 H new ATOM 0 HD1 TYR A 4 2.809 -6.413 2.061 1.00 0.39 H new ATOM 0 HD2 TYR A 4 3.259 -10.689 1.809 1.00 0.43 H new ATOM 0 HE1 TYR A 4 1.459 -6.684 4.126 1.00 0.51 H new ATOM 0 HE2 TYR A 4 1.840 -10.958 3.831 1.00 0.45 H new ATOM 0 HH TYR A 4 0.681 -9.928 5.433 1.00 0.61 H new ATOM 64 N CYS A 5 5.839 -6.301 2.343 1.00 0.27 N ATOM 65 CA CYS A 5 6.097 -4.949 2.842 1.00 0.27 C ATOM 66 C CYS A 5 7.142 -4.226 1.990 1.00 0.27 C ATOM 67 O CYS A 5 7.140 -3.003 1.886 1.00 0.30 O ATOM 68 CB CYS A 5 6.556 -4.987 4.297 1.00 0.28 C ATOM 69 SG CYS A 5 6.654 -3.330 5.005 1.00 0.60 S ATOM 0 H CYS A 5 5.947 -7.034 3.044 1.00 0.27 H new ATOM 0 HA CYS A 5 5.160 -4.397 2.777 1.00 0.27 H new ATOM 0 HB2 CYS A 5 5.864 -5.593 4.882 1.00 0.28 H new ATOM 0 HB3 CYS A 5 7.532 -5.468 4.359 1.00 0.28 H new ATOM 74 N LYS A 6 8.039 -5.000 1.372 1.00 0.27 N ATOM 75 CA LYS A 6 9.061 -4.469 0.482 1.00 0.29 C ATOM 76 C LYS A 6 8.519 -3.945 -0.857 1.00 0.27 C ATOM 77 O LYS A 6 9.226 -3.215 -1.548 1.00 0.31 O ATOM 78 CB LYS A 6 10.182 -5.496 0.276 1.00 0.36 C ATOM 79 CG LYS A 6 10.823 -5.866 1.622 1.00 1.70 C ATOM 80 CD LYS A 6 12.308 -6.232 1.474 1.00 1.45 C ATOM 81 CE LYS A 6 12.533 -7.591 0.804 1.00 2.28 C ATOM 82 NZ LYS A 6 12.128 -8.705 1.684 1.00 3.54 N ATOM 0 H LYS A 6 8.072 -6.014 1.479 1.00 0.27 H new ATOM 0 HA LYS A 6 9.472 -3.591 0.981 1.00 0.29 H new ATOM 0 HB2 LYS A 6 9.781 -6.390 -0.201 1.00 0.36 H new ATOM 0 HB3 LYS A 6 10.939 -5.088 -0.395 1.00 0.36 H new ATOM 0 HG2 LYS A 6 10.724 -5.029 2.313 1.00 1.70 H new ATOM 0 HG3 LYS A 6 10.285 -6.706 2.060 1.00 1.70 H new ATOM 0 HD2 LYS A 6 12.809 -5.460 0.891 1.00 1.45 H new ATOM 0 HD3 LYS A 6 12.773 -6.239 2.460 1.00 1.45 H new ATOM 0 HE2 LYS A 6 11.966 -7.637 -0.126 1.00 2.28 H new ATOM 0 HE3 LYS A 6 13.586 -7.698 0.542 1.00 2.28 H new ATOM 0 HZ1 LYS A 6 12.418 -9.608 1.257 1.00 3.54 H new ATOM 0 HZ2 LYS A 6 12.585 -8.598 2.612 1.00 3.54 H new ATOM 0 HZ3 LYS A 6 11.095 -8.695 1.804 1.00 3.54 H new ATOM 96 N LEU A 7 7.300 -4.320 -1.258 1.00 0.27 N ATOM 97 CA LEU A 7 6.753 -3.914 -2.547 1.00 0.29 C ATOM 98 C LEU A 7 6.497 -2.400 -2.551 1.00 0.32 C ATOM 99 O LEU A 7 6.056 -1.863 -1.539 1.00 0.33 O ATOM 100 CB LEU A 7 5.460 -4.692 -2.822 1.00 0.31 C ATOM 101 CG LEU A 7 5.689 -6.208 -2.956 1.00 0.33 C ATOM 102 CD1 LEU A 7 4.399 -7.009 -2.756 1.00 0.31 C ATOM 103 CD2 LEU A 7 6.207 -6.547 -4.355 1.00 0.47 C ATOM 0 H LEU A 7 6.676 -4.906 -0.703 1.00 0.27 H new ATOM 0 HA LEU A 7 7.468 -4.140 -3.338 1.00 0.29 H new ATOM 0 HB2 LEU A 7 4.752 -4.507 -2.014 1.00 0.31 H new ATOM 0 HB3 LEU A 7 5.004 -4.316 -3.738 1.00 0.31 H new ATOM 0 HG LEU A 7 6.411 -6.474 -2.184 1.00 0.33 H new ATOM 0 HD11 LEU A 7 4.612 -8.073 -2.860 1.00 0.31 H new ATOM 0 HD12 LEU A 7 4.000 -6.814 -1.760 1.00 0.31 H new ATOM 0 HD13 LEU A 7 3.666 -6.711 -3.505 1.00 0.31 H new ATOM 0 HD21 LEU A 7 6.364 -7.623 -4.434 1.00 0.47 H new ATOM 0 HD22 LEU A 7 5.477 -6.231 -5.100 1.00 0.47 H new ATOM 0 HD23 LEU A 7 7.150 -6.029 -4.529 1.00 0.47 H new ATOM 115 N PRO A 8 6.767 -1.690 -3.656 1.00 0.36 N ATOM 116 CA PRO A 8 6.663 -0.240 -3.709 1.00 0.39 C ATOM 117 C PRO A 8 5.206 0.223 -3.852 1.00 0.40 C ATOM 118 O PRO A 8 4.274 -0.584 -3.855 1.00 0.35 O ATOM 119 CB PRO A 8 7.507 0.154 -4.927 1.00 0.45 C ATOM 120 CG PRO A 8 7.292 -1.024 -5.874 1.00 0.46 C ATOM 121 CD PRO A 8 7.271 -2.215 -4.914 1.00 0.39 C ATOM 0 HA PRO A 8 7.015 0.232 -2.792 1.00 0.39 H new ATOM 0 HB2 PRO A 8 7.172 1.094 -5.366 1.00 0.45 H new ATOM 0 HB3 PRO A 8 8.558 0.280 -4.668 1.00 0.45 H new ATOM 0 HG2 PRO A 8 6.359 -0.934 -6.430 1.00 0.46 H new ATOM 0 HG3 PRO A 8 8.094 -1.107 -6.608 1.00 0.46 H new ATOM 0 HD2 PRO A 8 6.631 -3.012 -5.291 1.00 0.39 H new ATOM 0 HD3 PRO A 8 8.268 -2.638 -4.792 1.00 0.39 H new ATOM 129 N LEU A 9 5.035 1.542 -4.013 1.00 0.48 N ATOM 130 CA LEU A 9 3.773 2.158 -4.399 1.00 0.37 C ATOM 131 C LEU A 9 3.303 1.520 -5.703 1.00 0.39 C ATOM 132 O LEU A 9 4.072 1.434 -6.660 1.00 0.96 O ATOM 133 CB LEU A 9 3.977 3.672 -4.563 1.00 0.32 C ATOM 134 CG LEU A 9 2.693 4.454 -4.886 1.00 0.28 C ATOM 135 CD1 LEU A 9 1.540 4.128 -3.929 1.00 0.34 C ATOM 136 CD2 LEU A 9 2.991 5.958 -4.812 1.00 0.33 C ATOM 0 H LEU A 9 5.787 2.217 -3.875 1.00 0.48 H new ATOM 0 HA LEU A 9 3.013 1.999 -3.634 1.00 0.37 H new ATOM 0 HB2 LEU A 9 4.409 4.070 -3.645 1.00 0.32 H new ATOM 0 HB3 LEU A 9 4.703 3.845 -5.358 1.00 0.32 H new ATOM 0 HG LEU A 9 2.378 4.160 -5.887 1.00 0.28 H new ATOM 0 HD11 LEU A 9 0.661 4.710 -4.207 1.00 0.34 H new ATOM 0 HD12 LEU A 9 1.306 3.065 -3.990 1.00 0.34 H new ATOM 0 HD13 LEU A 9 1.832 4.377 -2.909 1.00 0.34 H new ATOM 0 HD21 LEU A 9 2.085 6.520 -5.040 1.00 0.33 H new ATOM 0 HD22 LEU A 9 3.333 6.212 -3.809 1.00 0.33 H new ATOM 0 HD23 LEU A 9 3.767 6.211 -5.535 1.00 0.33 H new ATOM 148 N ARG A 10 2.063 1.030 -5.727 1.00 0.44 N ATOM 149 CA ARG A 10 1.597 0.129 -6.765 1.00 0.32 C ATOM 150 C ARG A 10 0.138 0.439 -7.068 1.00 0.35 C ATOM 151 O ARG A 10 -0.769 -0.246 -6.606 1.00 0.42 O ATOM 152 CB ARG A 10 1.815 -1.297 -6.258 1.00 0.42 C ATOM 153 CG ARG A 10 1.685 -2.375 -7.339 1.00 0.58 C ATOM 154 CD ARG A 10 2.679 -2.186 -8.500 1.00 0.98 C ATOM 155 NE ARG A 10 3.283 -3.449 -8.970 1.00 2.11 N ATOM 156 CZ ARG A 10 2.647 -4.483 -9.545 1.00 2.33 C ATOM 157 NH1 ARG A 10 1.315 -4.491 -9.633 1.00 2.89 N ATOM 158 NH2 ARG A 10 3.347 -5.516 -10.025 1.00 3.58 N ATOM 0 H ARG A 10 1.358 1.251 -5.024 1.00 0.44 H new ATOM 0 HA ARG A 10 2.143 0.248 -7.701 1.00 0.32 H new ATOM 0 HB2 ARG A 10 2.807 -1.364 -5.811 1.00 0.42 H new ATOM 0 HB3 ARG A 10 1.094 -1.503 -5.467 1.00 0.42 H new ATOM 0 HG2 ARG A 10 1.843 -3.355 -6.888 1.00 0.58 H new ATOM 0 HG3 ARG A 10 0.669 -2.366 -7.733 1.00 0.58 H new ATOM 0 HD2 ARG A 10 2.165 -1.706 -9.333 1.00 0.98 H new ATOM 0 HD3 ARG A 10 3.472 -1.509 -8.182 1.00 0.98 H new ATOM 0 HE ARG A 10 4.291 -3.547 -8.845 1.00 2.11 H new ATOM 0 HH11 ARG A 10 0.775 -3.709 -9.263 1.00 2.89 H new ATOM 0 HH12 ARG A 10 0.838 -5.279 -10.071 1.00 2.89 H new ATOM 0 HH21 ARG A 10 4.365 -5.519 -9.955 1.00 3.58 H new ATOM 0 HH22 ARG A 10 2.863 -6.301 -10.462 1.00 3.58 H new ATOM 172 N ILE A 11 -0.081 1.506 -7.836 1.00 0.41 N ATOM 173 CA ILE A 11 -1.413 2.043 -8.045 1.00 0.37 C ATOM 174 C ILE A 11 -2.267 1.070 -8.850 1.00 0.33 C ATOM 175 O ILE A 11 -3.437 0.884 -8.530 1.00 0.29 O ATOM 176 CB ILE A 11 -1.331 3.432 -8.692 1.00 0.42 C ATOM 177 CG1 ILE A 11 -0.314 4.343 -7.986 1.00 0.67 C ATOM 178 CG2 ILE A 11 -2.717 4.090 -8.659 1.00 0.31 C ATOM 179 CD1 ILE A 11 -0.473 4.373 -6.482 1.00 1.73 C ATOM 0 H ILE A 11 0.657 2.014 -8.324 1.00 0.41 H new ATOM 0 HA ILE A 11 -1.905 2.166 -7.080 1.00 0.37 H new ATOM 0 HB ILE A 11 -0.995 3.300 -9.720 1.00 0.42 H new ATOM 0 HG12 ILE A 11 0.694 4.007 -8.230 1.00 0.67 H new ATOM 0 HG13 ILE A 11 -0.415 5.356 -8.374 1.00 0.67 H new ATOM 0 HG21 ILE A 11 -2.662 5.077 -9.118 1.00 0.31 H new ATOM 0 HG22 ILE A 11 -3.426 3.472 -9.210 1.00 0.31 H new ATOM 0 HG23 ILE A 11 -3.049 4.188 -7.625 1.00 0.31 H new ATOM 0 HD11 ILE A 11 0.277 5.035 -6.050 1.00 1.73 H new ATOM 0 HD12 ILE A 11 -1.468 4.738 -6.229 1.00 1.73 H new ATOM 0 HD13 ILE A 11 -0.342 3.367 -6.082 1.00 1.73 H new ATOM 191 N GLY A 12 -1.677 0.445 -9.872 1.00 0.43 N ATOM 192 CA GLY A 12 -2.344 -0.475 -10.785 1.00 0.48 C ATOM 193 C GLY A 12 -3.018 0.297 -11.931 1.00 0.58 C ATOM 194 O GLY A 12 -3.441 1.434 -11.734 1.00 0.78 O ATOM 0 H GLY A 12 -0.689 0.572 -10.090 1.00 0.43 H new ATOM 0 HA2 GLY A 12 -1.620 -1.182 -11.191 1.00 0.48 H new ATOM 0 HA3 GLY A 12 -3.089 -1.057 -10.243 1.00 0.48 H new ATOM 198 N PRO A 13 -3.120 -0.294 -13.132 1.00 0.61 N ATOM 199 CA PRO A 13 -3.504 0.408 -14.352 1.00 0.72 C ATOM 200 C PRO A 13 -5.025 0.477 -14.550 1.00 0.78 C ATOM 201 O PRO A 13 -5.506 0.342 -15.672 1.00 1.27 O ATOM 202 CB PRO A 13 -2.816 -0.396 -15.466 1.00 0.81 C ATOM 203 CG PRO A 13 -2.894 -1.826 -14.937 1.00 0.83 C ATOM 204 CD PRO A 13 -2.609 -1.613 -13.452 1.00 0.66 C ATOM 0 HA PRO A 13 -3.199 1.454 -14.333 1.00 0.72 H new ATOM 0 HB2 PRO A 13 -3.330 -0.288 -16.421 1.00 0.81 H new ATOM 0 HB3 PRO A 13 -1.786 -0.076 -15.620 1.00 0.81 H new ATOM 0 HG2 PRO A 13 -3.873 -2.274 -15.107 1.00 0.83 H new ATOM 0 HG3 PRO A 13 -2.158 -2.479 -15.407 1.00 0.83 H new ATOM 0 HD2 PRO A 13 -3.097 -2.378 -12.848 1.00 0.66 H new ATOM 0 HD3 PRO A 13 -1.541 -1.678 -13.247 1.00 0.66 H new ATOM 212 N CYS A 14 -5.795 0.687 -13.479 1.00 0.59 N ATOM 213 CA CYS A 14 -7.251 0.828 -13.581 1.00 0.61 C ATOM 214 C CYS A 14 -7.651 2.306 -13.688 1.00 0.86 C ATOM 215 O CYS A 14 -6.839 3.196 -13.451 1.00 1.13 O ATOM 216 CB CYS A 14 -7.935 0.130 -12.401 1.00 0.57 C ATOM 217 SG CYS A 14 -8.787 -1.421 -12.747 1.00 1.02 S ATOM 0 H CYS A 14 -5.433 0.763 -12.528 1.00 0.59 H new ATOM 0 HA CYS A 14 -7.590 0.340 -14.495 1.00 0.61 H new ATOM 0 HB2 CYS A 14 -7.181 -0.061 -11.638 1.00 0.57 H new ATOM 0 HB3 CYS A 14 -8.657 0.824 -11.970 1.00 0.57 H new ATOM 222 N LYS A 15 -8.919 2.567 -14.027 1.00 1.02 N ATOM 223 CA LYS A 15 -9.471 3.879 -14.366 1.00 1.43 C ATOM 224 C LYS A 15 -10.514 4.274 -13.318 1.00 1.41 C ATOM 225 O LYS A 15 -11.690 4.521 -13.602 1.00 1.90 O ATOM 226 CB LYS A 15 -10.036 3.854 -15.786 1.00 1.82 C ATOM 227 CG LYS A 15 -11.072 2.737 -16.000 1.00 3.44 C ATOM 228 CD LYS A 15 -12.017 3.026 -17.176 1.00 4.33 C ATOM 229 CE LYS A 15 -12.765 4.370 -17.088 1.00 4.98 C ATOM 230 NZ LYS A 15 -13.329 4.637 -15.747 1.00 5.98 N ATOM 0 H LYS A 15 -9.622 1.829 -14.074 1.00 1.02 H new ATOM 0 HA LYS A 15 -8.689 4.639 -14.351 1.00 1.43 H new ATOM 0 HB2 LYS A 15 -10.497 4.817 -16.005 1.00 1.82 H new ATOM 0 HB3 LYS A 15 -9.218 3.724 -16.495 1.00 1.82 H new ATOM 0 HG2 LYS A 15 -10.554 1.795 -16.178 1.00 3.44 H new ATOM 0 HG3 LYS A 15 -11.658 2.611 -15.090 1.00 3.44 H new ATOM 0 HD2 LYS A 15 -11.440 3.007 -18.101 1.00 4.33 H new ATOM 0 HD3 LYS A 15 -12.750 2.222 -17.241 1.00 4.33 H new ATOM 0 HE2 LYS A 15 -12.082 5.177 -17.355 1.00 4.98 H new ATOM 0 HE3 LYS A 15 -13.571 4.379 -17.822 1.00 4.98 H new ATOM 0 HZ1 LYS A 15 -13.945 5.474 -15.790 1.00 5.98 H new ATOM 0 HZ2 LYS A 15 -13.883 3.815 -15.434 1.00 5.98 H new ATOM 0 HZ3 LYS A 15 -12.556 4.810 -15.073 1.00 5.98 H new ATOM 244 N ARG A 16 -10.021 4.245 -12.097 1.00 1.00 N ATOM 245 CA ARG A 16 -10.631 4.240 -10.782 1.00 0.76 C ATOM 246 C ARG A 16 -9.600 4.778 -9.771 1.00 0.68 C ATOM 247 O ARG A 16 -8.428 4.922 -10.119 1.00 0.84 O ATOM 248 CB ARG A 16 -10.958 2.773 -10.475 1.00 0.87 C ATOM 249 CG ARG A 16 -12.415 2.449 -10.794 1.00 0.94 C ATOM 250 CD ARG A 16 -13.160 2.743 -9.466 1.00 1.80 C ATOM 251 NE ARG A 16 -14.524 3.253 -9.620 1.00 2.81 N ATOM 252 CZ ARG A 16 -15.627 2.523 -9.848 1.00 3.62 C ATOM 253 NH1 ARG A 16 -15.518 1.207 -10.052 1.00 3.80 N ATOM 254 NH2 ARG A 16 -16.829 3.114 -9.862 1.00 4.92 N ATOM 0 H ARG A 16 -9.007 4.220 -11.991 1.00 1.00 H new ATOM 0 HA ARG A 16 -11.528 4.857 -10.730 1.00 0.76 H new ATOM 0 HB2 ARG A 16 -10.304 2.123 -11.056 1.00 0.87 H new ATOM 0 HB3 ARG A 16 -10.760 2.567 -9.423 1.00 0.87 H new ATOM 0 HG2 ARG A 16 -12.793 3.066 -11.609 1.00 0.94 H new ATOM 0 HG3 ARG A 16 -12.536 1.409 -11.099 1.00 0.94 H new ATOM 0 HD2 ARG A 16 -13.195 1.827 -8.877 1.00 1.80 H new ATOM 0 HD3 ARG A 16 -12.580 3.468 -8.894 1.00 1.80 H new ATOM 0 HE ARG A 16 -14.648 4.263 -9.547 1.00 2.81 H new ATOM 0 HH11 ARG A 16 -14.600 0.762 -10.034 1.00 3.80 H new ATOM 0 HH12 ARG A 16 -16.353 0.647 -10.226 1.00 3.80 H new ATOM 0 HH21 ARG A 16 -16.906 4.118 -9.699 1.00 4.92 H new ATOM 0 HH22 ARG A 16 -17.668 2.560 -10.035 1.00 4.92 H new ATOM 268 N LYS A 17 -10.037 5.063 -8.538 1.00 0.56 N ATOM 269 CA LYS A 17 -9.244 5.596 -7.418 1.00 0.67 C ATOM 270 C LYS A 17 -9.987 5.273 -6.111 1.00 0.52 C ATOM 271 O LYS A 17 -11.163 5.616 -6.004 1.00 0.71 O ATOM 272 CB LYS A 17 -9.061 7.122 -7.512 1.00 0.85 C ATOM 273 CG LYS A 17 -8.206 7.586 -8.702 1.00 2.20 C ATOM 274 CD LYS A 17 -7.809 9.070 -8.580 1.00 2.54 C ATOM 275 CE LYS A 17 -6.658 9.342 -7.598 1.00 3.68 C ATOM 276 NZ LYS A 17 -5.359 8.817 -8.060 1.00 5.24 N ATOM 0 H LYS A 17 -11.013 4.920 -8.278 1.00 0.56 H new ATOM 0 HA LYS A 17 -8.256 5.137 -7.449 1.00 0.67 H new ATOM 0 HB2 LYS A 17 -10.043 7.590 -7.581 1.00 0.85 H new ATOM 0 HB3 LYS A 17 -8.602 7.478 -6.590 1.00 0.85 H new ATOM 0 HG2 LYS A 17 -7.307 6.973 -8.764 1.00 2.20 H new ATOM 0 HG3 LYS A 17 -8.760 7.433 -9.628 1.00 2.20 H new ATOM 0 HD2 LYS A 17 -7.524 9.439 -9.565 1.00 2.54 H new ATOM 0 HD3 LYS A 17 -8.682 9.642 -8.265 1.00 2.54 H new ATOM 0 HE2 LYS A 17 -6.572 10.417 -7.439 1.00 3.68 H new ATOM 0 HE3 LYS A 17 -6.900 8.896 -6.633 1.00 3.68 H new ATOM 0 HZ1 LYS A 17 -4.615 9.091 -7.388 1.00 5.24 H new ATOM 0 HZ2 LYS A 17 -5.405 7.780 -8.121 1.00 5.24 H new ATOM 0 HZ3 LYS A 17 -5.140 9.209 -8.998 1.00 5.24 H new ATOM 290 N ILE A 18 -9.332 4.614 -5.149 1.00 0.28 N ATOM 291 CA ILE A 18 -9.841 4.299 -3.815 1.00 0.28 C ATOM 292 C ILE A 18 -8.736 4.588 -2.785 1.00 0.26 C ATOM 293 O ILE A 18 -7.655 4.010 -2.917 1.00 0.29 O ATOM 294 CB ILE A 18 -10.232 2.807 -3.750 1.00 0.44 C ATOM 295 CG1 ILE A 18 -11.339 2.464 -4.763 1.00 0.56 C ATOM 296 CG2 ILE A 18 -10.710 2.431 -2.339 1.00 0.67 C ATOM 297 CD1 ILE A 18 -10.797 1.801 -6.035 1.00 1.09 C ATOM 0 H ILE A 18 -8.383 4.269 -5.290 1.00 0.28 H new ATOM 0 HA ILE A 18 -10.719 4.907 -3.598 1.00 0.28 H new ATOM 0 HB ILE A 18 -9.339 2.234 -4.001 1.00 0.44 H new ATOM 0 HG12 ILE A 18 -12.062 1.798 -4.292 1.00 0.56 H new ATOM 0 HG13 ILE A 18 -11.873 3.375 -5.033 1.00 0.56 H new ATOM 0 HG21 ILE A 18 -10.980 1.375 -2.316 1.00 0.67 H new ATOM 0 HG22 ILE A 18 -9.910 2.616 -1.622 1.00 0.67 H new ATOM 0 HG23 ILE A 18 -11.579 3.034 -2.077 1.00 0.67 H new ATOM 0 HD11 ILE A 18 -11.623 1.582 -6.712 1.00 1.09 H new ATOM 0 HD12 ILE A 18 -10.095 2.475 -6.526 1.00 1.09 H new ATOM 0 HD13 ILE A 18 -10.287 0.874 -5.773 1.00 1.09 H new ATOM 309 N PRO A 19 -8.973 5.408 -1.745 1.00 0.27 N ATOM 310 CA PRO A 19 -7.962 5.696 -0.738 1.00 0.27 C ATOM 311 C PRO A 19 -7.569 4.418 0.015 1.00 0.25 C ATOM 312 O PRO A 19 -8.432 3.629 0.399 1.00 0.38 O ATOM 313 CB PRO A 19 -8.573 6.760 0.178 1.00 0.40 C ATOM 314 CG PRO A 19 -10.076 6.537 0.032 1.00 0.43 C ATOM 315 CD PRO A 19 -10.215 6.093 -1.425 1.00 0.37 C ATOM 0 HA PRO A 19 -7.036 6.067 -1.177 1.00 0.27 H new ATOM 0 HB2 PRO A 19 -8.247 6.635 1.211 1.00 0.40 H new ATOM 0 HB3 PRO A 19 -8.285 7.766 -0.128 1.00 0.40 H new ATOM 0 HG2 PRO A 19 -10.441 5.777 0.723 1.00 0.43 H new ATOM 0 HG3 PRO A 19 -10.641 7.447 0.233 1.00 0.43 H new ATOM 0 HD2 PRO A 19 -11.072 5.431 -1.553 1.00 0.37 H new ATOM 0 HD3 PRO A 19 -10.372 6.948 -2.082 1.00 0.37 H new ATOM 323 N SER A 20 -6.267 4.193 0.204 1.00 0.21 N ATOM 324 CA SER A 20 -5.690 3.100 0.977 1.00 0.20 C ATOM 325 C SER A 20 -4.396 3.608 1.624 1.00 0.20 C ATOM 326 O SER A 20 -4.013 4.759 1.430 1.00 0.22 O ATOM 327 CB SER A 20 -5.386 1.895 0.068 1.00 0.25 C ATOM 328 OG SER A 20 -6.508 1.504 -0.702 1.00 0.31 O ATOM 0 H SER A 20 -5.554 4.801 -0.200 1.00 0.21 H new ATOM 0 HA SER A 20 -6.396 2.774 1.741 1.00 0.20 H new ATOM 0 HB2 SER A 20 -4.561 2.145 -0.598 1.00 0.25 H new ATOM 0 HB3 SER A 20 -5.058 1.055 0.680 1.00 0.25 H new ATOM 0 HG SER A 20 -6.388 0.582 -1.011 1.00 0.31 H new ATOM 334 N PHE A 21 -3.699 2.732 2.349 1.00 0.22 N ATOM 335 CA PHE A 21 -2.362 2.941 2.878 1.00 0.21 C ATOM 336 C PHE A 21 -1.471 1.812 2.373 1.00 0.21 C ATOM 337 O PHE A 21 -1.971 0.721 2.102 1.00 0.26 O ATOM 338 CB PHE A 21 -2.382 2.949 4.414 1.00 0.24 C ATOM 339 CG PHE A 21 -3.158 4.093 5.037 1.00 0.23 C ATOM 340 CD1 PHE A 21 -4.561 4.031 5.114 1.00 0.25 C ATOM 341 CD2 PHE A 21 -2.482 5.218 5.538 1.00 0.28 C ATOM 342 CE1 PHE A 21 -5.283 5.084 5.701 1.00 0.33 C ATOM 343 CE2 PHE A 21 -3.202 6.266 6.134 1.00 0.34 C ATOM 344 CZ PHE A 21 -4.602 6.200 6.217 1.00 0.37 C ATOM 0 H PHE A 21 -4.075 1.815 2.592 1.00 0.22 H new ATOM 0 HA PHE A 21 -1.980 3.905 2.544 1.00 0.21 H new ATOM 0 HB2 PHE A 21 -2.808 2.008 4.762 1.00 0.24 H new ATOM 0 HB3 PHE A 21 -1.355 2.987 4.776 1.00 0.24 H new ATOM 0 HD1 PHE A 21 -5.085 3.172 4.721 1.00 0.25 H new ATOM 0 HD2 PHE A 21 -1.406 5.277 5.465 1.00 0.28 H new ATOM 0 HE1 PHE A 21 -6.361 5.036 5.756 1.00 0.33 H new ATOM 0 HE2 PHE A 21 -2.678 7.124 6.529 1.00 0.34 H new ATOM 0 HZ PHE A 21 -5.155 7.006 6.677 1.00 0.37 H new ATOM 354 N TYR A 22 -0.166 2.061 2.259 1.00 0.26 N ATOM 355 CA TYR A 22 0.846 1.078 1.924 1.00 0.27 C ATOM 356 C TYR A 22 2.117 1.416 2.696 1.00 0.26 C ATOM 357 O TYR A 22 2.205 2.498 3.274 1.00 0.29 O ATOM 358 CB TYR A 22 1.132 1.098 0.422 1.00 0.30 C ATOM 359 CG TYR A 22 2.024 2.217 -0.081 1.00 0.34 C ATOM 360 CD1 TYR A 22 1.622 3.559 0.042 1.00 0.37 C ATOM 361 CD2 TYR A 22 3.292 1.912 -0.616 1.00 0.41 C ATOM 362 CE1 TYR A 22 2.471 4.589 -0.388 1.00 0.45 C ATOM 363 CE2 TYR A 22 4.133 2.944 -1.059 1.00 0.49 C ATOM 364 CZ TYR A 22 3.711 4.278 -0.970 1.00 0.50 C ATOM 365 OH TYR A 22 4.523 5.284 -1.409 1.00 0.61 O ATOM 0 H TYR A 22 0.223 2.993 2.405 1.00 0.26 H new ATOM 0 HA TYR A 22 0.494 0.082 2.191 1.00 0.27 H new ATOM 0 HB2 TYR A 22 1.590 0.147 0.149 1.00 0.30 H new ATOM 0 HB3 TYR A 22 0.180 1.157 -0.106 1.00 0.30 H new ATOM 0 HD1 TYR A 22 0.658 3.797 0.468 1.00 0.37 H new ATOM 0 HD2 TYR A 22 3.616 0.884 -0.685 1.00 0.41 H new ATOM 0 HE1 TYR A 22 2.172 5.620 -0.272 1.00 0.45 H new ATOM 0 HE2 TYR A 22 5.105 2.711 -1.468 1.00 0.49 H new ATOM 0 HH TYR A 22 5.344 4.902 -1.784 1.00 0.61 H new ATOM 375 N TYR A 23 3.106 0.522 2.667 1.00 0.26 N ATOM 376 CA TYR A 23 4.405 0.756 3.276 1.00 0.26 C ATOM 377 C TYR A 23 5.420 1.125 2.196 1.00 0.27 C ATOM 378 O TYR A 23 5.753 0.290 1.359 1.00 0.28 O ATOM 379 CB TYR A 23 4.827 -0.482 4.068 1.00 0.26 C ATOM 380 CG TYR A 23 5.965 -0.200 5.024 1.00 0.28 C ATOM 381 CD1 TYR A 23 7.292 -0.240 4.559 1.00 0.37 C ATOM 382 CD2 TYR A 23 5.721 -0.060 6.401 1.00 0.35 C ATOM 383 CE1 TYR A 23 8.354 -0.242 5.478 1.00 0.42 C ATOM 384 CE2 TYR A 23 6.789 0.108 7.299 1.00 0.41 C ATOM 385 CZ TYR A 23 8.108 -0.030 6.842 1.00 0.43 C ATOM 386 OH TYR A 23 9.164 0.103 7.694 1.00 0.57 O ATOM 0 H TYR A 23 3.022 -0.389 2.216 1.00 0.26 H new ATOM 0 HA TYR A 23 4.351 1.592 3.973 1.00 0.26 H new ATOM 0 HB2 TYR A 23 3.972 -0.860 4.628 1.00 0.26 H new ATOM 0 HB3 TYR A 23 5.126 -1.268 3.375 1.00 0.26 H new ATOM 0 HD1 TYR A 23 7.494 -0.269 3.498 1.00 0.37 H new ATOM 0 HD2 TYR A 23 4.707 -0.082 6.771 1.00 0.35 H new ATOM 0 HE1 TYR A 23 9.364 -0.407 5.133 1.00 0.42 H new ATOM 0 HE2 TYR A 23 6.595 0.342 8.335 1.00 0.41 H new ATOM 0 HH TYR A 23 9.341 1.054 7.850 1.00 0.57 H new ATOM 396 N LYS A 24 5.928 2.359 2.199 1.00 0.31 N ATOM 397 CA LYS A 24 6.896 2.794 1.202 1.00 0.33 C ATOM 398 C LYS A 24 8.286 2.319 1.609 1.00 0.33 C ATOM 399 O LYS A 24 8.993 3.026 2.324 1.00 0.40 O ATOM 400 CB LYS A 24 6.825 4.317 1.054 1.00 0.41 C ATOM 401 CG LYS A 24 7.680 4.812 -0.120 1.00 0.52 C ATOM 402 CD LYS A 24 7.570 6.337 -0.252 1.00 1.25 C ATOM 403 CE LYS A 24 8.353 6.888 -1.449 1.00 1.27 C ATOM 404 NZ LYS A 24 7.783 6.443 -2.738 1.00 2.19 N ATOM 0 H LYS A 24 5.682 3.073 2.884 1.00 0.31 H new ATOM 0 HA LYS A 24 6.668 2.357 0.230 1.00 0.33 H new ATOM 0 HB2 LYS A 24 5.789 4.620 0.903 1.00 0.41 H new ATOM 0 HB3 LYS A 24 7.164 4.789 1.976 1.00 0.41 H new ATOM 0 HG2 LYS A 24 8.721 4.527 0.034 1.00 0.52 H new ATOM 0 HG3 LYS A 24 7.352 4.335 -1.044 1.00 0.52 H new ATOM 0 HD2 LYS A 24 6.520 6.614 -0.352 1.00 1.25 H new ATOM 0 HD3 LYS A 24 7.937 6.804 0.662 1.00 1.25 H new ATOM 0 HE2 LYS A 24 8.354 7.977 -1.410 1.00 1.27 H new ATOM 0 HE3 LYS A 24 9.392 6.565 -1.382 1.00 1.27 H new ATOM 0 HZ1 LYS A 24 8.255 6.944 -3.518 1.00 2.19 H new ATOM 0 HZ2 LYS A 24 7.927 5.419 -2.846 1.00 2.19 H new ATOM 0 HZ3 LYS A 24 6.765 6.653 -2.758 1.00 2.19 H new ATOM 418 N TRP A 25 8.701 1.142 1.135 1.00 0.37 N ATOM 419 CA TRP A 25 9.907 0.478 1.613 1.00 0.30 C ATOM 420 C TRP A 25 11.145 1.356 1.468 1.00 0.33 C ATOM 421 O TRP A 25 11.989 1.375 2.355 1.00 0.39 O ATOM 422 CB TRP A 25 10.117 -0.851 0.892 1.00 0.41 C ATOM 423 CG TRP A 25 11.235 -1.666 1.473 1.00 0.42 C ATOM 424 CD1 TRP A 25 12.464 -1.826 0.933 1.00 0.51 C ATOM 425 CD2 TRP A 25 11.261 -2.388 2.740 1.00 0.47 C ATOM 426 NE1 TRP A 25 13.247 -2.584 1.778 1.00 0.57 N ATOM 427 CE2 TRP A 25 12.557 -2.959 2.911 1.00 0.54 C ATOM 428 CE3 TRP A 25 10.309 -2.649 3.749 1.00 0.61 C ATOM 429 CZ2 TRP A 25 12.896 -3.732 4.032 1.00 0.66 C ATOM 430 CZ3 TRP A 25 10.633 -3.432 4.873 1.00 0.76 C ATOM 431 CH2 TRP A 25 11.920 -3.978 5.014 1.00 0.75 C ATOM 0 H TRP A 25 8.207 0.625 0.408 1.00 0.37 H new ATOM 0 HA TRP A 25 9.762 0.287 2.676 1.00 0.30 H new ATOM 0 HB2 TRP A 25 9.194 -1.430 0.933 1.00 0.41 H new ATOM 0 HB3 TRP A 25 10.325 -0.658 -0.160 1.00 0.41 H new ATOM 0 HD1 TRP A 25 12.784 -1.422 -0.016 1.00 0.51 H new ATOM 0 HE1 TRP A 25 14.217 -2.836 1.588 1.00 0.57 H new ATOM 0 HE3 TRP A 25 9.314 -2.240 3.657 1.00 0.61 H new ATOM 0 HZ2 TRP A 25 13.893 -4.133 4.139 1.00 0.66 H new ATOM 0 HZ3 TRP A 25 9.887 -3.614 5.632 1.00 0.76 H new ATOM 0 HH2 TRP A 25 12.159 -4.585 5.875 1.00 0.75 H new ATOM 442 N LYS A 26 11.243 2.102 0.366 1.00 0.46 N ATOM 443 CA LYS A 26 12.350 3.020 0.141 1.00 0.60 C ATOM 444 C LYS A 26 12.490 4.013 1.312 1.00 0.64 C ATOM 445 O LYS A 26 13.604 4.372 1.680 1.00 0.99 O ATOM 446 CB LYS A 26 12.140 3.739 -1.200 1.00 0.78 C ATOM 447 CG LYS A 26 13.447 4.410 -1.678 1.00 1.08 C ATOM 448 CD LYS A 26 13.222 5.691 -2.498 1.00 2.00 C ATOM 449 CE LYS A 26 12.827 5.461 -3.965 1.00 2.27 C ATOM 450 NZ LYS A 26 13.977 5.069 -4.810 1.00 2.99 N ATOM 0 H LYS A 26 10.558 2.084 -0.390 1.00 0.46 H new ATOM 0 HA LYS A 26 13.285 2.462 0.093 1.00 0.60 H new ATOM 0 HB2 LYS A 26 11.798 3.026 -1.950 1.00 0.78 H new ATOM 0 HB3 LYS A 26 11.358 4.491 -1.095 1.00 0.78 H new ATOM 0 HG2 LYS A 26 14.061 4.649 -0.809 1.00 1.08 H new ATOM 0 HG3 LYS A 26 14.011 3.698 -2.281 1.00 1.08 H new ATOM 0 HD2 LYS A 26 12.443 6.281 -2.016 1.00 2.00 H new ATOM 0 HD3 LYS A 26 14.135 6.286 -2.472 1.00 2.00 H new ATOM 0 HE2 LYS A 26 12.064 4.685 -4.014 1.00 2.27 H new ATOM 0 HE3 LYS A 26 12.381 6.372 -4.364 1.00 2.27 H new ATOM 0 HZ1 LYS A 26 13.656 4.926 -5.789 1.00 2.99 H new ATOM 0 HZ2 LYS A 26 14.696 5.820 -4.787 1.00 2.99 H new ATOM 0 HZ3 LYS A 26 14.388 4.185 -4.448 1.00 2.99 H new ATOM 464 N ALA A 27 11.363 4.465 1.874 1.00 0.43 N ATOM 465 CA ALA A 27 11.321 5.385 3.009 1.00 0.40 C ATOM 466 C ALA A 27 11.201 4.636 4.343 1.00 0.36 C ATOM 467 O ALA A 27 11.432 5.210 5.401 1.00 0.61 O ATOM 468 CB ALA A 27 10.144 6.343 2.818 1.00 0.46 C ATOM 0 H ALA A 27 10.437 4.194 1.543 1.00 0.43 H new ATOM 0 HA ALA A 27 12.255 5.945 3.046 1.00 0.40 H new ATOM 0 HB1 ALA A 27 10.099 7.036 3.658 1.00 0.46 H new ATOM 0 HB2 ALA A 27 10.277 6.903 1.892 1.00 0.46 H new ATOM 0 HB3 ALA A 27 9.216 5.774 2.768 1.00 0.46 H new ATOM 474 N LYS A 28 10.806 3.364 4.286 1.00 0.33 N ATOM 475 CA LYS A 28 10.591 2.458 5.399 1.00 0.35 C ATOM 476 C LYS A 28 9.475 2.924 6.340 1.00 0.33 C ATOM 477 O LYS A 28 9.614 2.808 7.559 1.00 0.49 O ATOM 478 CB LYS A 28 11.903 2.120 6.132 1.00 0.46 C ATOM 479 CG LYS A 28 12.936 1.477 5.197 1.00 0.80 C ATOM 480 CD LYS A 28 14.171 0.986 5.970 1.00 1.20 C ATOM 481 CE LYS A 28 14.436 -0.511 5.747 1.00 2.23 C ATOM 482 NZ LYS A 28 13.382 -1.360 6.342 1.00 3.91 N ATOM 0 H LYS A 28 10.616 2.913 3.391 1.00 0.33 H new ATOM 0 HA LYS A 28 10.232 1.521 4.972 1.00 0.35 H new ATOM 0 HB2 LYS A 28 12.321 3.029 6.564 1.00 0.46 H new ATOM 0 HB3 LYS A 28 11.692 1.442 6.959 1.00 0.46 H new ATOM 0 HG2 LYS A 28 12.479 0.639 4.670 1.00 0.80 H new ATOM 0 HG3 LYS A 28 13.243 2.200 4.441 1.00 0.80 H new ATOM 0 HD2 LYS A 28 15.044 1.559 5.658 1.00 1.20 H new ATOM 0 HD3 LYS A 28 14.030 1.174 7.034 1.00 1.20 H new ATOM 0 HE2 LYS A 28 14.501 -0.711 4.678 1.00 2.23 H new ATOM 0 HE3 LYS A 28 15.401 -0.776 6.180 1.00 2.23 H new ATOM 0 HZ1 LYS A 28 13.121 -2.111 5.671 1.00 3.91 H new ATOM 0 HZ2 LYS A 28 13.736 -1.788 7.221 1.00 3.91 H new ATOM 0 HZ3 LYS A 28 12.546 -0.779 6.553 1.00 3.91 H new ATOM 496 N GLN A 29 8.334 3.367 5.797 1.00 0.30 N ATOM 497 CA GLN A 29 7.210 3.803 6.622 1.00 0.31 C ATOM 498 C GLN A 29 5.862 3.635 5.923 1.00 0.27 C ATOM 499 O GLN A 29 5.803 3.550 4.697 1.00 0.26 O ATOM 500 CB GLN A 29 7.419 5.256 7.063 1.00 0.38 C ATOM 501 CG GLN A 29 7.701 6.200 5.886 1.00 2.39 C ATOM 502 CD GLN A 29 7.681 7.661 6.327 1.00 2.57 C ATOM 503 OE1 GLN A 29 6.760 8.097 7.007 1.00 3.15 O ATOM 504 NE2 GLN A 29 8.687 8.440 5.939 1.00 2.58 N ATOM 0 H GLN A 29 8.169 3.431 4.792 1.00 0.30 H new ATOM 0 HA GLN A 29 7.182 3.158 7.500 1.00 0.31 H new ATOM 0 HB2 GLN A 29 6.532 5.601 7.595 1.00 0.38 H new ATOM 0 HB3 GLN A 29 8.250 5.301 7.767 1.00 0.38 H new ATOM 0 HG2 GLN A 29 8.672 5.963 5.452 1.00 2.39 H new ATOM 0 HG3 GLN A 29 6.956 6.044 5.106 1.00 2.39 H new ATOM 0 HE21 GLN A 29 9.442 8.053 5.373 1.00 2.58 H new ATOM 0 HE22 GLN A 29 8.703 9.424 6.207 1.00 2.58 H new ATOM 513 N CYS A 30 4.783 3.606 6.716 1.00 0.31 N ATOM 514 CA CYS A 30 3.408 3.511 6.237 1.00 0.31 C ATOM 515 C CYS A 30 2.917 4.881 5.789 1.00 0.34 C ATOM 516 O CYS A 30 3.108 5.847 6.524 1.00 0.38 O ATOM 517 CB CYS A 30 2.487 2.991 7.342 1.00 0.35 C ATOM 518 SG CYS A 30 2.760 1.293 7.870 1.00 0.35 S ATOM 0 H CYS A 30 4.849 3.649 7.733 1.00 0.31 H new ATOM 0 HA CYS A 30 3.388 2.817 5.397 1.00 0.31 H new ATOM 0 HB2 CYS A 30 2.593 3.641 8.210 1.00 0.35 H new ATOM 0 HB3 CYS A 30 1.456 3.082 7.000 1.00 0.35 H new ATOM 523 N LEU A 31 2.276 4.964 4.620 1.00 0.33 N ATOM 524 CA LEU A 31 1.807 6.201 4.003 1.00 0.30 C ATOM 525 C LEU A 31 0.434 5.958 3.361 1.00 0.29 C ATOM 526 O LEU A 31 0.184 4.836 2.916 1.00 0.35 O ATOM 527 CB LEU A 31 2.767 6.630 2.881 1.00 0.28 C ATOM 528 CG LEU A 31 4.242 6.817 3.263 1.00 0.28 C ATOM 529 CD1 LEU A 31 5.010 7.213 2.001 1.00 0.35 C ATOM 530 CD2 LEU A 31 4.459 7.923 4.298 1.00 0.29 C ATOM 0 H LEU A 31 2.063 4.139 4.059 1.00 0.33 H new ATOM 0 HA LEU A 31 1.753 6.972 4.772 1.00 0.30 H new ATOM 0 HB2 LEU A 31 2.714 5.886 2.086 1.00 0.28 H new ATOM 0 HB3 LEU A 31 2.403 7.569 2.463 1.00 0.28 H new ATOM 0 HG LEU A 31 4.588 5.879 3.697 1.00 0.28 H new ATOM 0 HD11 LEU A 31 6.063 7.352 2.245 1.00 0.35 H new ATOM 0 HD12 LEU A 31 4.912 6.426 1.253 1.00 0.35 H new ATOM 0 HD13 LEU A 31 4.603 8.143 1.604 1.00 0.35 H new ATOM 0 HD21 LEU A 31 5.522 8.005 4.525 1.00 0.29 H new ATOM 0 HD22 LEU A 31 4.099 8.871 3.898 1.00 0.29 H new ATOM 0 HD23 LEU A 31 3.911 7.682 5.209 1.00 0.29 H new ATOM 542 N PRO A 32 -0.436 6.982 3.284 1.00 0.25 N ATOM 543 CA PRO A 32 -1.688 6.938 2.534 1.00 0.24 C ATOM 544 C PRO A 32 -1.424 7.058 1.026 1.00 0.25 C ATOM 545 O PRO A 32 -0.369 7.553 0.627 1.00 0.31 O ATOM 546 CB PRO A 32 -2.486 8.144 3.033 1.00 0.27 C ATOM 547 CG PRO A 32 -1.397 9.163 3.366 1.00 0.29 C ATOM 548 CD PRO A 32 -0.255 8.293 3.890 1.00 0.25 C ATOM 0 HA PRO A 32 -2.220 5.998 2.683 1.00 0.24 H new ATOM 0 HB2 PRO A 32 -3.170 8.519 2.271 1.00 0.27 H new ATOM 0 HB3 PRO A 32 -3.088 7.896 3.907 1.00 0.27 H new ATOM 0 HG2 PRO A 32 -1.098 9.734 2.487 1.00 0.29 H new ATOM 0 HG3 PRO A 32 -1.732 9.881 4.114 1.00 0.29 H new ATOM 0 HD2 PRO A 32 0.713 8.717 3.621 1.00 0.25 H new ATOM 0 HD3 PRO A 32 -0.283 8.227 4.978 1.00 0.25 H new ATOM 556 N PHE A 33 -2.385 6.647 0.187 1.00 0.22 N ATOM 557 CA PHE A 33 -2.392 6.875 -1.259 1.00 0.24 C ATOM 558 C PHE A 33 -3.763 6.489 -1.838 1.00 0.20 C ATOM 559 O PHE A 33 -4.620 6.045 -1.079 1.00 0.22 O ATOM 560 CB PHE A 33 -1.264 6.085 -1.931 1.00 0.28 C ATOM 561 CG PHE A 33 -1.572 4.626 -2.204 1.00 0.26 C ATOM 562 CD1 PHE A 33 -1.663 3.678 -1.172 1.00 0.31 C ATOM 563 CD2 PHE A 33 -1.814 4.234 -3.525 1.00 0.45 C ATOM 564 CE1 PHE A 33 -1.860 2.323 -1.493 1.00 0.46 C ATOM 565 CE2 PHE A 33 -1.975 2.882 -3.854 1.00 0.58 C ATOM 566 CZ PHE A 33 -1.949 1.920 -2.839 1.00 0.57 C ATOM 0 H PHE A 33 -3.203 6.131 0.509 1.00 0.22 H new ATOM 0 HA PHE A 33 -2.219 7.933 -1.457 1.00 0.24 H new ATOM 0 HB2 PHE A 33 -1.015 6.570 -2.875 1.00 0.28 H new ATOM 0 HB3 PHE A 33 -0.377 6.141 -1.300 1.00 0.28 H new ATOM 0 HD1 PHE A 33 -1.582 3.987 -0.140 1.00 0.31 H new ATOM 0 HD2 PHE A 33 -1.877 4.983 -4.301 1.00 0.45 H new ATOM 0 HE1 PHE A 33 -1.943 1.589 -0.705 1.00 0.46 H new ATOM 0 HE2 PHE A 33 -2.118 2.585 -4.882 1.00 0.58 H new ATOM 0 HZ PHE A 33 -1.997 0.870 -3.087 1.00 0.57 H new ATOM 576 N ASP A 34 -3.972 6.615 -3.161 1.00 0.21 N ATOM 577 CA ASP A 34 -5.160 6.137 -3.852 1.00 0.23 C ATOM 578 C ASP A 34 -4.782 4.962 -4.744 1.00 0.25 C ATOM 579 O ASP A 34 -3.971 5.128 -5.652 1.00 0.35 O ATOM 580 CB ASP A 34 -5.726 7.220 -4.769 1.00 0.31 C ATOM 581 CG ASP A 34 -6.483 8.313 -4.039 1.00 0.66 C ATOM 582 OD1 ASP A 34 -7.412 7.956 -3.286 1.00 1.44 O ATOM 583 OD2 ASP A 34 -6.153 9.484 -4.326 1.00 2.02 O ATOM 0 H ASP A 34 -3.299 7.063 -3.783 1.00 0.21 H new ATOM 0 HA ASP A 34 -5.896 5.855 -3.099 1.00 0.23 H new ATOM 0 HB2 ASP A 34 -4.907 7.671 -5.329 1.00 0.31 H new ATOM 0 HB3 ASP A 34 -6.392 6.755 -5.496 1.00 0.31 H new ATOM 588 N TYR A 35 -5.394 3.803 -4.525 1.00 0.26 N ATOM 589 CA TYR A 35 -5.228 2.613 -5.336 1.00 0.25 C ATOM 590 C TYR A 35 -6.247 2.603 -6.476 1.00 0.26 C ATOM 591 O TYR A 35 -7.349 3.116 -6.307 1.00 0.34 O ATOM 592 CB TYR A 35 -5.430 1.413 -4.416 1.00 0.27 C ATOM 593 CG TYR A 35 -5.447 0.092 -5.142 1.00 0.22 C ATOM 594 CD1 TYR A 35 -4.343 -0.297 -5.918 1.00 0.25 C ATOM 595 CD2 TYR A 35 -6.589 -0.723 -5.096 1.00 0.34 C ATOM 596 CE1 TYR A 35 -4.387 -1.502 -6.638 1.00 0.26 C ATOM 597 CE2 TYR A 35 -6.539 -1.997 -5.678 1.00 0.38 C ATOM 598 CZ TYR A 35 -5.429 -2.413 -6.404 1.00 0.30 C ATOM 599 OH TYR A 35 -5.239 -3.757 -6.494 1.00 0.79 O ATOM 0 H TYR A 35 -6.041 3.667 -3.749 1.00 0.26 H new ATOM 0 HA TYR A 35 -4.237 2.583 -5.789 1.00 0.25 H new ATOM 0 HB2 TYR A 35 -4.634 1.399 -3.671 1.00 0.27 H new ATOM 0 HB3 TYR A 35 -6.369 1.534 -3.876 1.00 0.27 H new ATOM 0 HD1 TYR A 35 -3.463 0.328 -5.961 1.00 0.25 H new ATOM 0 HD2 TYR A 35 -7.493 -0.373 -4.619 1.00 0.34 H new ATOM 0 HE1 TYR A 35 -3.623 -1.727 -7.368 1.00 0.26 H new ATOM 0 HE2 TYR A 35 -7.378 -2.667 -5.560 1.00 0.38 H new ATOM 0 HH TYR A 35 -5.082 -4.003 -7.429 1.00 0.79 H new ATOM 609 N SER A 36 -5.911 2.016 -7.632 1.00 0.30 N ATOM 610 CA SER A 36 -6.835 1.983 -8.757 1.00 0.38 C ATOM 611 C SER A 36 -7.918 0.918 -8.554 1.00 0.49 C ATOM 612 O SER A 36 -9.098 1.238 -8.487 1.00 0.84 O ATOM 613 CB SER A 36 -6.076 1.772 -10.069 1.00 0.44 C ATOM 614 OG SER A 36 -5.521 0.462 -10.142 1.00 0.46 O ATOM 0 H SER A 36 -5.014 1.563 -7.805 1.00 0.30 H new ATOM 0 HA SER A 36 -7.340 2.948 -8.814 1.00 0.38 H new ATOM 0 HB2 SER A 36 -6.750 1.931 -10.911 1.00 0.44 H new ATOM 0 HB3 SER A 36 -5.280 2.512 -10.154 1.00 0.44 H new ATOM 0 HG SER A 36 -4.844 0.354 -9.442 1.00 0.46 H new ATOM 620 N GLY A 37 -7.523 -0.355 -8.519 1.00 0.56 N ATOM 621 CA GLY A 37 -8.443 -1.486 -8.533 1.00 0.71 C ATOM 622 C GLY A 37 -7.936 -2.652 -9.380 1.00 0.85 C ATOM 623 O GLY A 37 -8.436 -3.764 -9.234 1.00 1.28 O ATOM 0 H GLY A 37 -6.542 -0.630 -8.480 1.00 0.56 H new ATOM 0 HA2 GLY A 37 -8.605 -1.829 -7.511 1.00 0.71 H new ATOM 0 HA3 GLY A 37 -9.409 -1.158 -8.916 1.00 0.71 H new ATOM 627 N CYS A 38 -6.959 -2.411 -10.263 1.00 0.75 N ATOM 628 CA CYS A 38 -6.381 -3.460 -11.098 1.00 0.85 C ATOM 629 C CYS A 38 -5.238 -4.107 -10.303 1.00 0.63 C ATOM 630 O CYS A 38 -5.404 -4.338 -9.110 1.00 2.22 O ATOM 631 CB CYS A 38 -6.000 -2.889 -12.476 1.00 1.63 C ATOM 632 SG CYS A 38 -7.343 -2.612 -13.667 1.00 1.53 S ATOM 0 H CYS A 38 -6.552 -1.488 -10.415 1.00 0.75 H new ATOM 0 HA CYS A 38 -7.090 -4.255 -11.330 1.00 0.85 H new ATOM 0 HB2 CYS A 38 -5.489 -1.939 -12.317 1.00 1.63 H new ATOM 0 HB3 CYS A 38 -5.279 -3.566 -12.933 1.00 1.63 H new ATOM 637 N GLY A 39 -4.082 -4.385 -10.918 1.00 0.83 N ATOM 638 CA GLY A 39 -3.001 -5.194 -10.360 1.00 0.67 C ATOM 639 C GLY A 39 -2.790 -5.046 -8.850 1.00 1.16 C ATOM 640 O GLY A 39 -2.974 -5.997 -8.097 1.00 3.14 O ATOM 0 H GLY A 39 -3.870 -4.038 -11.853 1.00 0.83 H new ATOM 0 HA2 GLY A 39 -3.201 -6.242 -10.582 1.00 0.67 H new ATOM 0 HA3 GLY A 39 -2.073 -4.932 -10.868 1.00 0.67 H new ATOM 644 N GLY A 40 -2.380 -3.851 -8.410 1.00 0.75 N ATOM 645 CA GLY A 40 -1.995 -3.615 -7.018 1.00 0.52 C ATOM 646 C GLY A 40 -0.909 -4.599 -6.579 1.00 0.68 C ATOM 647 O GLY A 40 -0.178 -5.135 -7.412 1.00 1.27 O ATOM 0 H GLY A 40 -2.307 -3.027 -9.006 1.00 0.75 H new ATOM 0 HA2 GLY A 40 -1.633 -2.593 -6.905 1.00 0.52 H new ATOM 0 HA3 GLY A 40 -2.867 -3.718 -6.373 1.00 0.52 H new ATOM 651 N ASN A 41 -0.773 -4.800 -5.271 1.00 0.52 N ATOM 652 CA ASN A 41 0.048 -5.829 -4.664 1.00 0.46 C ATOM 653 C ASN A 41 -0.516 -6.132 -3.274 1.00 0.41 C ATOM 654 O ASN A 41 -1.587 -5.636 -2.927 1.00 0.48 O ATOM 655 CB ASN A 41 1.495 -5.341 -4.595 1.00 0.47 C ATOM 656 CG ASN A 41 1.659 -4.045 -3.804 1.00 0.48 C ATOM 657 OD1 ASN A 41 0.876 -3.730 -2.918 1.00 0.50 O ATOM 658 ND2 ASN A 41 2.689 -3.287 -4.137 1.00 0.52 N ATOM 0 H ASN A 41 -1.254 -4.223 -4.581 1.00 0.52 H new ATOM 0 HA ASN A 41 0.035 -6.746 -5.254 1.00 0.46 H new ATOM 0 HB2 ASN A 41 2.111 -6.116 -4.140 1.00 0.47 H new ATOM 0 HB3 ASN A 41 1.869 -5.190 -5.608 1.00 0.47 H new ATOM 0 HD21 ASN A 41 2.853 -2.406 -3.650 1.00 0.52 H new ATOM 0 HD22 ASN A 41 3.321 -3.583 -4.881 1.00 0.52 H new ATOM 665 N ALA A 42 0.217 -6.910 -2.471 1.00 0.34 N ATOM 666 CA ALA A 42 -0.202 -7.256 -1.114 1.00 0.32 C ATOM 667 C ALA A 42 0.090 -6.134 -0.105 1.00 0.31 C ATOM 668 O ALA A 42 -0.352 -6.201 1.039 1.00 0.44 O ATOM 669 CB ALA A 42 0.462 -8.577 -0.705 1.00 0.35 C ATOM 0 H ALA A 42 1.113 -7.315 -2.744 1.00 0.34 H new ATOM 0 HA ALA A 42 -1.285 -7.382 -1.108 1.00 0.32 H new ATOM 0 HB1 ALA A 42 0.154 -8.841 0.307 1.00 0.35 H new ATOM 0 HB2 ALA A 42 0.159 -9.365 -1.394 1.00 0.35 H new ATOM 0 HB3 ALA A 42 1.546 -8.464 -0.736 1.00 0.35 H new ATOM 675 N ASN A 43 0.822 -5.092 -0.509 1.00 0.32 N ATOM 676 CA ASN A 43 1.184 -3.972 0.348 1.00 0.33 C ATOM 677 C ASN A 43 0.068 -2.928 0.297 1.00 0.36 C ATOM 678 O ASN A 43 0.273 -1.826 -0.207 1.00 0.53 O ATOM 679 CB ASN A 43 2.521 -3.384 -0.134 1.00 0.36 C ATOM 680 CG ASN A 43 3.147 -2.438 0.880 1.00 0.32 C ATOM 681 OD1 ASN A 43 2.565 -2.126 1.915 1.00 0.32 O ATOM 682 ND2 ASN A 43 4.342 -1.945 0.585 1.00 0.33 N ATOM 0 H ASN A 43 1.184 -5.007 -1.459 1.00 0.32 H new ATOM 0 HA ASN A 43 1.305 -4.299 1.381 1.00 0.33 H new ATOM 0 HB2 ASN A 43 3.216 -4.197 -0.343 1.00 0.36 H new ATOM 0 HB3 ASN A 43 2.362 -2.851 -1.072 1.00 0.36 H new ATOM 0 HD21 ASN A 43 4.796 -1.292 1.224 1.00 0.33 H new ATOM 0 HD22 ASN A 43 4.807 -2.218 -0.281 1.00 0.33 H new ATOM 689 N ARG A 44 -1.132 -3.274 0.769 1.00 0.29 N ATOM 690 CA ARG A 44 -2.280 -2.378 0.686 1.00 0.30 C ATOM 691 C ARG A 44 -3.233 -2.630 1.854 1.00 0.28 C ATOM 692 O ARG A 44 -3.719 -3.744 2.031 1.00 0.46 O ATOM 693 CB ARG A 44 -2.957 -2.532 -0.682 1.00 0.53 C ATOM 694 CG ARG A 44 -3.958 -1.396 -0.920 1.00 0.34 C ATOM 695 CD ARG A 44 -4.399 -1.306 -2.385 1.00 0.53 C ATOM 696 NE ARG A 44 -4.745 -2.610 -2.976 1.00 1.36 N ATOM 697 CZ ARG A 44 -5.914 -3.250 -2.832 1.00 3.27 C ATOM 698 NH1 ARG A 44 -6.827 -2.776 -1.976 1.00 4.47 N ATOM 699 NH2 ARG A 44 -6.164 -4.344 -3.560 1.00 4.22 N ATOM 0 H ARG A 44 -1.331 -4.171 1.213 1.00 0.29 H new ATOM 0 HA ARG A 44 -1.953 -1.342 0.769 1.00 0.30 H new ATOM 0 HB2 ARG A 44 -2.203 -2.530 -1.469 1.00 0.53 H new ATOM 0 HB3 ARG A 44 -3.470 -3.492 -0.734 1.00 0.53 H new ATOM 0 HG2 ARG A 44 -4.833 -1.548 -0.288 1.00 0.34 H new ATOM 0 HG3 ARG A 44 -3.508 -0.450 -0.620 1.00 0.34 H new ATOM 0 HD2 ARG A 44 -5.262 -0.643 -2.456 1.00 0.53 H new ATOM 0 HD3 ARG A 44 -3.599 -0.852 -2.970 1.00 0.53 H new ATOM 0 HE ARG A 44 -4.032 -3.066 -3.545 1.00 1.36 H new ATOM 0 HH11 ARG A 44 -6.632 -1.932 -1.437 1.00 4.47 H new ATOM 0 HH12 ARG A 44 -7.718 -3.259 -1.862 1.00 4.47 H new ATOM 0 HH21 ARG A 44 -5.467 -4.687 -4.221 1.00 4.22 H new ATOM 0 HH22 ARG A 44 -7.052 -4.835 -3.454 1.00 4.22 H new ATOM 713 N PHE A 45 -3.492 -1.584 2.641 1.00 0.25 N ATOM 714 CA PHE A 45 -4.212 -1.616 3.905 1.00 0.24 C ATOM 715 C PHE A 45 -5.264 -0.518 3.887 1.00 0.24 C ATOM 716 O PHE A 45 -5.020 0.555 3.342 1.00 0.24 O ATOM 717 CB PHE A 45 -3.217 -1.390 5.045 1.00 0.25 C ATOM 718 CG PHE A 45 -2.028 -2.330 5.018 1.00 0.32 C ATOM 719 CD1 PHE A 45 -2.107 -3.594 5.630 1.00 0.44 C ATOM 720 CD2 PHE A 45 -0.854 -1.957 4.339 1.00 0.39 C ATOM 721 CE1 PHE A 45 -0.985 -4.439 5.643 1.00 0.57 C ATOM 722 CE2 PHE A 45 0.278 -2.787 4.381 1.00 0.54 C ATOM 723 CZ PHE A 45 0.219 -4.020 5.050 1.00 0.62 C ATOM 0 H PHE A 45 -3.186 -0.642 2.395 1.00 0.25 H new ATOM 0 HA PHE A 45 -4.702 -2.579 4.051 1.00 0.24 H new ATOM 0 HB2 PHE A 45 -2.856 -0.362 5.001 1.00 0.25 H new ATOM 0 HB3 PHE A 45 -3.737 -1.505 5.996 1.00 0.25 H new ATOM 0 HD1 PHE A 45 -3.030 -3.915 6.090 1.00 0.44 H new ATOM 0 HD2 PHE A 45 -0.823 -1.031 3.784 1.00 0.39 H new ATOM 0 HE1 PHE A 45 -1.047 -5.411 6.109 1.00 0.57 H new ATOM 0 HE2 PHE A 45 1.193 -2.477 3.899 1.00 0.54 H new ATOM 0 HZ PHE A 45 1.097 -4.646 5.109 1.00 0.62 H new ATOM 733 N LYS A 46 -6.428 -0.763 4.488 1.00 0.29 N ATOM 734 CA LYS A 46 -7.440 0.274 4.616 1.00 0.32 C ATOM 735 C LYS A 46 -7.053 1.303 5.682 1.00 0.32 C ATOM 736 O LYS A 46 -7.629 2.388 5.699 1.00 0.34 O ATOM 737 CB LYS A 46 -8.813 -0.343 4.902 1.00 0.38 C ATOM 738 CG LYS A 46 -9.304 -1.171 3.706 1.00 1.50 C ATOM 739 CD LYS A 46 -10.767 -1.577 3.919 1.00 1.98 C ATOM 740 CE LYS A 46 -11.277 -2.411 2.735 1.00 3.10 C ATOM 741 NZ LYS A 46 -12.699 -2.779 2.890 1.00 3.91 N ATOM 0 H LYS A 46 -6.688 -1.664 4.889 1.00 0.29 H new ATOM 0 HA LYS A 46 -7.503 0.804 3.666 1.00 0.32 H new ATOM 0 HB2 LYS A 46 -8.754 -0.976 5.787 1.00 0.38 H new ATOM 0 HB3 LYS A 46 -9.532 0.446 5.122 1.00 0.38 H new ATOM 0 HG2 LYS A 46 -9.208 -0.592 2.788 1.00 1.50 H new ATOM 0 HG3 LYS A 46 -8.684 -2.060 3.589 1.00 1.50 H new ATOM 0 HD2 LYS A 46 -10.860 -2.151 4.841 1.00 1.98 H new ATOM 0 HD3 LYS A 46 -11.384 -0.686 4.035 1.00 1.98 H new ATOM 0 HE2 LYS A 46 -11.147 -1.847 1.811 1.00 3.10 H new ATOM 0 HE3 LYS A 46 -10.676 -3.316 2.643 1.00 3.10 H new ATOM 0 HZ1 LYS A 46 -13.004 -3.341 2.070 1.00 3.91 H new ATOM 0 HZ2 LYS A 46 -12.820 -3.339 3.758 1.00 3.91 H new ATOM 0 HZ3 LYS A 46 -13.276 -1.916 2.952 1.00 3.91 H new ATOM 755 N THR A 47 -6.096 0.982 6.563 1.00 0.34 N ATOM 756 CA THR A 47 -5.695 1.891 7.633 1.00 0.33 C ATOM 757 C THR A 47 -4.178 1.921 7.799 1.00 0.30 C ATOM 758 O THR A 47 -3.480 0.944 7.507 1.00 0.34 O ATOM 759 CB THR A 47 -6.378 1.522 8.960 1.00 0.37 C ATOM 760 OG1 THR A 47 -5.821 0.333 9.470 1.00 0.55 O ATOM 761 CG2 THR A 47 -7.896 1.351 8.822 1.00 0.44 C ATOM 0 H THR A 47 -5.588 0.098 6.552 1.00 0.34 H new ATOM 0 HA THR A 47 -6.021 2.892 7.349 1.00 0.33 H new ATOM 0 HB THR A 47 -6.204 2.352 9.645 1.00 0.37 H new ATOM 0 HG1 THR A 47 -6.259 0.103 10.316 1.00 0.55 H new ATOM 0 HG21 THR A 47 -8.322 1.091 9.791 1.00 0.44 H new ATOM 0 HG22 THR A 47 -8.337 2.284 8.470 1.00 0.44 H new ATOM 0 HG23 THR A 47 -8.109 0.556 8.107 1.00 0.44 H new ATOM 769 N ILE A 48 -3.681 3.046 8.321 1.00 0.29 N ATOM 770 CA ILE A 48 -2.304 3.170 8.763 1.00 0.30 C ATOM 771 C ILE A 48 -2.005 2.145 9.843 1.00 0.26 C ATOM 772 O ILE A 48 -0.893 1.636 9.894 1.00 0.32 O ATOM 773 CB ILE A 48 -2.025 4.601 9.270 1.00 0.40 C ATOM 774 CG1 ILE A 48 -0.525 4.921 9.324 1.00 0.70 C ATOM 775 CG2 ILE A 48 -2.597 4.826 10.676 1.00 0.40 C ATOM 776 CD1 ILE A 48 0.017 5.270 7.943 1.00 1.03 C ATOM 0 H ILE A 48 -4.231 3.896 8.446 1.00 0.29 H new ATOM 0 HA ILE A 48 -1.646 2.978 7.916 1.00 0.30 H new ATOM 0 HB ILE A 48 -2.513 5.260 8.552 1.00 0.40 H new ATOM 0 HG12 ILE A 48 -0.353 5.754 10.006 1.00 0.70 H new ATOM 0 HG13 ILE A 48 0.018 4.064 9.724 1.00 0.70 H new ATOM 0 HG21 ILE A 48 -2.380 5.845 10.998 1.00 0.40 H new ATOM 0 HG22 ILE A 48 -3.676 4.673 10.659 1.00 0.40 H new ATOM 0 HG23 ILE A 48 -2.141 4.121 11.371 1.00 0.40 H new ATOM 0 HD11 ILE A 48 1.082 5.492 8.015 1.00 1.03 H new ATOM 0 HD12 ILE A 48 -0.133 4.426 7.269 1.00 1.03 H new ATOM 0 HD13 ILE A 48 -0.509 6.142 7.555 1.00 1.03 H new ATOM 788 N GLU A 49 -2.969 1.863 10.720 1.00 0.24 N ATOM 789 CA GLU A 49 -2.737 0.959 11.823 1.00 0.28 C ATOM 790 C GLU A 49 -2.560 -0.455 11.301 1.00 0.27 C ATOM 791 O GLU A 49 -1.648 -1.141 11.739 1.00 0.32 O ATOM 792 CB GLU A 49 -3.859 1.066 12.856 1.00 0.37 C ATOM 793 CG GLU A 49 -3.923 2.484 13.437 1.00 1.68 C ATOM 794 CD GLU A 49 -4.812 2.523 14.670 1.00 2.57 C ATOM 795 OE1 GLU A 49 -4.368 1.967 15.696 1.00 3.32 O ATOM 796 OE2 GLU A 49 -5.914 3.099 14.555 1.00 3.50 O ATOM 0 H GLU A 49 -3.911 2.251 10.680 1.00 0.24 H new ATOM 0 HA GLU A 49 -1.816 1.239 12.334 1.00 0.28 H new ATOM 0 HB2 GLU A 49 -4.813 0.813 12.393 1.00 0.37 H new ATOM 0 HB3 GLU A 49 -3.693 0.346 13.657 1.00 0.37 H new ATOM 0 HG2 GLU A 49 -2.919 2.821 13.696 1.00 1.68 H new ATOM 0 HG3 GLU A 49 -4.307 3.173 12.685 1.00 1.68 H new ATOM 803 N GLU A 50 -3.373 -0.882 10.336 1.00 0.27 N ATOM 804 CA GLU A 50 -3.199 -2.199 9.739 1.00 0.35 C ATOM 805 C GLU A 50 -1.793 -2.300 9.138 1.00 0.29 C ATOM 806 O GLU A 50 -1.054 -3.245 9.425 1.00 0.37 O ATOM 807 CB GLU A 50 -4.307 -2.439 8.709 1.00 0.51 C ATOM 808 CG GLU A 50 -5.641 -2.769 9.390 1.00 1.65 C ATOM 809 CD GLU A 50 -5.678 -4.217 9.855 1.00 1.94 C ATOM 810 OE1 GLU A 50 -5.927 -5.073 8.980 1.00 2.58 O ATOM 811 OE2 GLU A 50 -5.442 -4.435 11.062 1.00 3.16 O ATOM 0 H GLU A 50 -4.149 -0.340 9.956 1.00 0.27 H new ATOM 0 HA GLU A 50 -3.285 -2.983 10.492 1.00 0.35 H new ATOM 0 HB2 GLU A 50 -4.424 -1.553 8.085 1.00 0.51 H new ATOM 0 HB3 GLU A 50 -4.021 -3.258 8.049 1.00 0.51 H new ATOM 0 HG2 GLU A 50 -5.791 -2.107 10.243 1.00 1.65 H new ATOM 0 HG3 GLU A 50 -6.462 -2.586 8.696 1.00 1.65 H new ATOM 818 N CYS A 51 -1.392 -1.291 8.356 1.00 0.22 N ATOM 819 CA CYS A 51 -0.037 -1.244 7.817 1.00 0.20 C ATOM 820 C CYS A 51 1.012 -1.337 8.923 1.00 0.18 C ATOM 821 O CYS A 51 1.885 -2.208 8.891 1.00 0.20 O ATOM 822 CB CYS A 51 0.181 -0.002 6.948 1.00 0.26 C ATOM 823 SG CYS A 51 1.873 0.183 6.350 1.00 0.32 S ATOM 0 H CYS A 51 -1.984 -0.505 8.087 1.00 0.22 H new ATOM 0 HA CYS A 51 0.084 -2.118 7.177 1.00 0.20 H new ATOM 0 HB2 CYS A 51 -0.494 -0.046 6.093 1.00 0.26 H new ATOM 0 HB3 CYS A 51 -0.090 0.884 7.523 1.00 0.26 H new ATOM 828 N ARG A 52 0.925 -0.440 9.909 1.00 0.22 N ATOM 829 CA ARG A 52 1.895 -0.382 10.991 1.00 0.34 C ATOM 830 C ARG A 52 1.977 -1.731 11.710 1.00 0.37 C ATOM 831 O ARG A 52 3.066 -2.261 11.895 1.00 0.45 O ATOM 832 CB ARG A 52 1.535 0.779 11.927 1.00 0.50 C ATOM 833 CG ARG A 52 2.681 1.100 12.895 1.00 0.74 C ATOM 834 CD ARG A 52 2.456 2.431 13.621 1.00 1.08 C ATOM 835 NE ARG A 52 2.518 3.568 12.686 1.00 0.92 N ATOM 836 CZ ARG A 52 2.587 4.862 13.039 1.00 1.79 C ATOM 837 NH1 ARG A 52 2.565 5.202 14.332 1.00 2.12 N ATOM 838 NH2 ARG A 52 2.683 5.809 12.097 1.00 2.89 N ATOM 0 H ARG A 52 0.184 0.258 9.974 1.00 0.22 H new ATOM 0 HA ARG A 52 2.892 -0.189 10.596 1.00 0.34 H new ATOM 0 HB2 ARG A 52 1.299 1.664 11.336 1.00 0.50 H new ATOM 0 HB3 ARG A 52 0.639 0.526 12.494 1.00 0.50 H new ATOM 0 HG2 ARG A 52 2.774 0.298 13.627 1.00 0.74 H new ATOM 0 HG3 ARG A 52 3.621 1.140 12.345 1.00 0.74 H new ATOM 0 HD2 ARG A 52 1.485 2.418 14.117 1.00 1.08 H new ATOM 0 HD3 ARG A 52 3.210 2.555 14.399 1.00 1.08 H new ATOM 0 HE ARG A 52 2.508 3.355 11.689 1.00 0.92 H new ATOM 0 HH11 ARG A 52 2.496 4.479 15.048 1.00 2.12 H new ATOM 0 HH12 ARG A 52 2.617 6.184 14.602 1.00 2.12 H new ATOM 0 HH21 ARG A 52 2.704 5.548 11.111 1.00 2.89 H new ATOM 0 HH22 ARG A 52 2.735 6.792 12.365 1.00 2.89 H new ATOM 852 N ARG A 53 0.827 -2.297 12.074 1.00 0.37 N ATOM 853 CA ARG A 53 0.723 -3.560 12.791 1.00 0.53 C ATOM 854 C ARG A 53 1.349 -4.694 11.981 1.00 0.47 C ATOM 855 O ARG A 53 1.954 -5.595 12.553 1.00 0.54 O ATOM 856 CB ARG A 53 -0.752 -3.874 13.091 1.00 0.76 C ATOM 857 CG ARG A 53 -1.425 -2.898 14.072 1.00 1.94 C ATOM 858 CD ARG A 53 -1.375 -3.351 15.535 1.00 2.00 C ATOM 859 NE ARG A 53 -0.032 -3.210 16.129 1.00 2.82 N ATOM 860 CZ ARG A 53 0.244 -3.506 17.411 1.00 3.83 C ATOM 861 NH1 ARG A 53 -0.722 -3.954 18.210 1.00 4.16 N ATOM 862 NH2 ARG A 53 1.459 -3.366 17.926 1.00 5.35 N ATOM 0 H ARG A 53 -0.080 -1.876 11.871 1.00 0.37 H new ATOM 0 HA ARG A 53 1.266 -3.470 13.732 1.00 0.53 H new ATOM 0 HB2 ARG A 53 -1.309 -3.870 12.154 1.00 0.76 H new ATOM 0 HB3 ARG A 53 -0.820 -4.883 13.498 1.00 0.76 H new ATOM 0 HG2 ARG A 53 -0.943 -1.924 13.987 1.00 1.94 H new ATOM 0 HG3 ARG A 53 -2.466 -2.765 13.779 1.00 1.94 H new ATOM 0 HD2 ARG A 53 -2.088 -2.767 16.117 1.00 2.00 H new ATOM 0 HD3 ARG A 53 -1.689 -4.393 15.599 1.00 2.00 H new ATOM 0 HE ARG A 53 0.726 -2.871 15.537 1.00 2.82 H new ATOM 0 HH11 ARG A 53 -1.669 -4.072 17.849 1.00 4.16 H new ATOM 0 HH12 ARG A 53 -0.515 -4.179 19.183 1.00 4.16 H new ATOM 0 HH21 ARG A 53 2.223 -3.023 17.344 1.00 5.35 H new ATOM 0 HH22 ARG A 53 1.629 -3.601 18.904 1.00 5.35 H new ATOM 876 N THR A 54 1.187 -4.667 10.655 1.00 0.40 N ATOM 877 CA THR A 54 1.741 -5.702 9.801 1.00 0.42 C ATOM 878 C THR A 54 3.262 -5.566 9.716 1.00 0.38 C ATOM 879 O THR A 54 3.998 -6.538 9.923 1.00 0.43 O ATOM 880 CB THR A 54 1.081 -5.629 8.417 1.00 0.45 C ATOM 881 OG1 THR A 54 -0.317 -5.759 8.559 1.00 0.51 O ATOM 882 CG2 THR A 54 1.572 -6.757 7.505 1.00 0.57 C ATOM 0 H THR A 54 0.676 -3.938 10.158 1.00 0.40 H new ATOM 0 HA THR A 54 1.530 -6.683 10.227 1.00 0.42 H new ATOM 0 HB THR A 54 1.344 -4.669 7.972 1.00 0.45 H new ATOM 0 HG1 THR A 54 -0.702 -4.893 8.808 1.00 0.51 H new ATOM 0 HG21 THR A 54 1.086 -6.677 6.533 1.00 0.57 H new ATOM 0 HG22 THR A 54 2.652 -6.678 7.378 1.00 0.57 H new ATOM 0 HG23 THR A 54 1.329 -7.720 7.954 1.00 0.57 H new ATOM 890 N CYS A 55 3.740 -4.380 9.323 1.00 0.33 N ATOM 891 CA CYS A 55 5.145 -4.230 8.966 1.00 0.34 C ATOM 892 C CYS A 55 6.023 -3.892 10.170 1.00 0.39 C ATOM 893 O CYS A 55 7.059 -4.526 10.377 1.00 0.52 O ATOM 894 CB CYS A 55 5.351 -3.279 7.798 1.00 0.34 C ATOM 895 SG CYS A 55 6.984 -3.532 7.049 1.00 1.53 S ATOM 0 H CYS A 55 3.183 -3.529 9.247 1.00 0.33 H new ATOM 0 HA CYS A 55 5.479 -5.208 8.618 1.00 0.34 H new ATOM 0 HB2 CYS A 55 4.574 -3.438 7.051 1.00 0.34 H new ATOM 0 HB3 CYS A 55 5.258 -2.248 8.140 1.00 0.34 H new ATOM 900 N VAL A 56 5.591 -2.908 10.960 1.00 0.39 N ATOM 901 CA VAL A 56 6.188 -2.528 12.236 1.00 0.51 C ATOM 902 C VAL A 56 5.644 -3.505 13.292 1.00 0.73 C ATOM 903 O VAL A 56 5.145 -4.576 12.945 1.00 0.91 O ATOM 904 CB VAL A 56 5.930 -1.014 12.481 1.00 0.58 C ATOM 905 CG1 VAL A 56 6.780 -0.394 13.605 1.00 0.77 C ATOM 906 CG2 VAL A 56 6.228 -0.208 11.202 1.00 0.53 C ATOM 0 H VAL A 56 4.784 -2.333 10.717 1.00 0.39 H new ATOM 0 HA VAL A 56 7.274 -2.619 12.272 1.00 0.51 H new ATOM 0 HB VAL A 56 4.882 -0.959 12.777 1.00 0.58 H new ATOM 0 HG11 VAL A 56 6.534 0.663 13.706 1.00 0.77 H new ATOM 0 HG12 VAL A 56 6.571 -0.906 14.544 1.00 0.77 H new ATOM 0 HG13 VAL A 56 7.837 -0.499 13.362 1.00 0.77 H new ATOM 0 HG21 VAL A 56 6.043 0.850 11.387 1.00 0.53 H new ATOM 0 HG22 VAL A 56 7.271 -0.350 10.917 1.00 0.53 H new ATOM 0 HG23 VAL A 56 5.581 -0.553 10.395 1.00 0.53 H new ATOM 916 N GLY A 57 5.778 -3.187 14.575 1.00 0.87 N ATOM 917 CA GLY A 57 5.216 -3.955 15.667 1.00 1.20 C ATOM 918 C GLY A 57 4.705 -2.989 16.721 1.00 2.10 C ATOM 919 O GLY A 57 3.933 -3.444 17.555 1.00 3.31 O ATOM 0 H GLY A 57 6.295 -2.365 14.887 1.00 0.87 H new ATOM 0 HA2 GLY A 57 4.404 -4.587 15.307 1.00 1.20 H new ATOM 0 HA3 GLY A 57 5.971 -4.616 16.093 1.00 1.20 H new