USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 359 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 ASP N :NH3+ -167:sc= 0.357 (180deg=0.293) USER MOD Single : A 5 THR OG1 : rot -114:sc= -0.495 USER MOD Single : A 6 ASN : amide:sc= 1.79 K(o=1.8,f=-6!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 153:sc= 0.309 (180deg=-1.43) USER MOD Single : A 15 LYS NZ :NH3+ 149:sc= 0.367! (180deg=-1.41!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0.0525 USER MOD Single : A 18 SER OG : rot 104:sc= 1.24 USER MOD Single : A 22 THR OG1 : rot 131:sc= 1.19 USER MOD Single : A 29 SER OG : rot -87:sc= 0.588 USER MOD Single : A 33 ASN : amide:sc= -0.333 K(o=-0.33,f=-2!) USER MOD Single : A 35 LYS NZ :NH3+ -138:sc= 1.01 (180deg=0.159) USER MOD Single : A 40 ASN : amide:sc= -1.19 K(o=-1.2,f=-2.4!) USER MOD Single : A 47 TYR OH : rot -98:sc= 0.371 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 5.037 13.602 7.564 1.00 0.00 N ATOM 2 CA ASP A 1 5.847 12.392 7.527 1.00 0.00 C ATOM 3 C ASP A 1 5.369 11.448 6.435 1.00 0.00 C ATOM 4 O ASP A 1 4.557 11.813 5.581 1.00 0.00 O ATOM 5 CB ASP A 1 5.827 11.678 8.888 1.00 0.00 C ATOM 6 CG ASP A 1 4.443 11.207 9.320 1.00 0.00 C ATOM 7 OD1 ASP A 1 3.446 11.547 8.647 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.358 10.504 10.350 1.00 0.00 O ATOM 0 H1 ASP A 1 5.507 14.317 8.155 1.00 0.00 H new ATOM 0 H2 ASP A 1 4.922 13.972 6.599 1.00 0.00 H new ATOM 0 H3 ASP A 1 4.103 13.382 7.964 1.00 0.00 H new ATOM 0 HA ASP A 1 6.872 12.687 7.303 1.00 0.00 H new ATOM 0 HB2 ASP A 1 6.495 10.818 8.846 1.00 0.00 H new ATOM 0 HB3 ASP A 1 6.223 12.353 9.647 1.00 0.00 H new ATOM 14 N ARG A 2 5.887 10.234 6.472 1.00 0.00 N ATOM 15 CA ARG A 2 5.532 9.209 5.502 1.00 0.00 C ATOM 16 C ARG A 2 5.493 7.852 6.187 1.00 0.00 C ATOM 17 O ARG A 2 6.407 7.504 6.938 1.00 0.00 O ATOM 18 CB ARG A 2 6.535 9.161 4.342 1.00 0.00 C ATOM 19 CG ARG A 2 6.726 10.487 3.620 1.00 0.00 C ATOM 20 CD ARG A 2 7.545 10.318 2.350 1.00 0.00 C ATOM 21 NE ARG A 2 8.789 9.584 2.590 1.00 0.00 N ATOM 22 CZ ARG A 2 9.680 9.295 1.640 1.00 0.00 C ATOM 23 NH1 ARG A 2 9.499 9.720 0.394 1.00 0.00 N ATOM 24 NH2 ARG A 2 10.761 8.582 1.940 1.00 0.00 N ATOM 0 H ARG A 2 6.564 9.929 7.172 1.00 0.00 H new ATOM 0 HA ARG A 2 4.551 9.456 5.096 1.00 0.00 H new ATOM 0 HB2 ARG A 2 7.499 8.828 4.725 1.00 0.00 H new ATOM 0 HB3 ARG A 2 6.203 8.414 3.621 1.00 0.00 H new ATOM 0 HG2 ARG A 2 5.753 10.911 3.373 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.223 11.195 4.283 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.951 9.790 1.604 1.00 0.00 H new ATOM 0 HD3 ARG A 2 7.778 11.299 1.936 1.00 0.00 H new ATOM 0 HE ARG A 2 8.986 9.275 3.542 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.674 10.272 0.158 1.00 0.00 H new ATOM 0 HH12 ARG A 2 10.185 9.495 -0.326 1.00 0.00 H new ATOM 0 HH21 ARG A 2 10.908 8.257 2.895 1.00 0.00 H new ATOM 0 HH22 ARG A 2 11.443 8.360 1.215 1.00 0.00 H new ATOM 37 N ILE A 3 4.444 7.089 5.924 1.00 0.00 N ATOM 38 CA ILE A 3 4.300 5.769 6.515 1.00 0.00 C ATOM 39 C ILE A 3 5.164 4.757 5.773 1.00 0.00 C ATOM 40 O ILE A 3 5.219 4.751 4.544 1.00 0.00 O ATOM 41 CB ILE A 3 2.824 5.302 6.534 1.00 0.00 C ATOM 42 CG1 ILE A 3 2.715 3.858 7.035 1.00 0.00 C ATOM 43 CG2 ILE A 3 2.187 5.440 5.157 1.00 0.00 C ATOM 44 CD1 ILE A 3 1.290 3.371 7.191 1.00 0.00 C ATOM 0 H ILE A 3 3.680 7.361 5.305 1.00 0.00 H new ATOM 0 HA ILE A 3 4.637 5.837 7.549 1.00 0.00 H new ATOM 0 HB ILE A 3 2.280 5.947 7.224 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.239 3.202 6.340 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.224 3.777 7.996 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.151 5.105 5.200 1.00 0.00 H new ATOM 0 HG22 ILE A 3 2.218 6.484 4.845 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.736 4.830 4.439 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.294 2.341 7.549 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.766 4.002 7.909 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.782 3.418 6.228 1.00 0.00 H new ATOM 56 N ALA A 4 5.840 3.911 6.527 1.00 0.00 N ATOM 57 CA ALA A 4 6.707 2.900 5.943 1.00 0.00 C ATOM 58 C ALA A 4 5.919 1.635 5.641 1.00 0.00 C ATOM 59 O ALA A 4 5.446 0.954 6.552 1.00 0.00 O ATOM 60 CB ALA A 4 7.868 2.595 6.878 1.00 0.00 C ATOM 0 H ALA A 4 5.807 3.902 7.546 1.00 0.00 H new ATOM 0 HA ALA A 4 7.109 3.286 5.007 1.00 0.00 H new ATOM 0 HB1 ALA A 4 8.508 1.837 6.428 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.446 3.503 7.049 1.00 0.00 H new ATOM 0 HB3 ALA A 4 7.482 2.226 7.829 1.00 0.00 H new ATOM 66 N THR A 5 5.774 1.343 4.357 1.00 0.00 N ATOM 67 CA THR A 5 5.038 0.176 3.900 1.00 0.00 C ATOM 68 C THR A 5 5.067 0.131 2.373 1.00 0.00 C ATOM 69 O THR A 5 5.845 0.853 1.748 1.00 0.00 O ATOM 70 CB THR A 5 3.574 0.206 4.420 1.00 0.00 C ATOM 71 OG1 THR A 5 2.880 -0.997 4.068 1.00 0.00 O ATOM 72 CG2 THR A 5 2.818 1.409 3.872 1.00 0.00 C ATOM 0 H THR A 5 6.164 1.909 3.603 1.00 0.00 H new ATOM 0 HA THR A 5 5.510 -0.723 4.297 1.00 0.00 H new ATOM 0 HB THR A 5 3.619 0.286 5.506 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.161 -0.787 3.436 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.797 1.402 4.254 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.317 2.326 4.186 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.798 1.361 2.783 1.00 0.00 H new ATOM 80 N ASN A 6 4.219 -0.697 1.781 1.00 0.00 N ATOM 81 CA ASN A 6 4.134 -0.818 0.330 1.00 0.00 C ATOM 82 C ASN A 6 2.828 -1.472 -0.084 1.00 0.00 C ATOM 83 O ASN A 6 1.849 -1.439 0.655 1.00 0.00 O ATOM 84 CB ASN A 6 5.311 -1.609 -0.246 1.00 0.00 C ATOM 85 CG ASN A 6 5.626 -2.887 0.508 1.00 0.00 C ATOM 86 OD1 ASN A 6 4.737 -3.655 0.875 1.00 0.00 O ATOM 87 ND2 ASN A 6 6.908 -3.142 0.705 1.00 0.00 N ATOM 0 H ASN A 6 3.573 -1.302 2.288 1.00 0.00 H new ATOM 0 HA ASN A 6 4.173 0.193 -0.075 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.095 -1.857 -1.285 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.196 -0.973 -0.248 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.190 -4.001 1.176 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.615 -2.480 0.386 1.00 0.00 H new ATOM 94 N CYS A 7 2.825 -2.068 -1.269 1.00 0.00 N ATOM 95 CA CYS A 7 1.645 -2.736 -1.791 1.00 0.00 C ATOM 96 C CYS A 7 1.381 -4.013 -0.995 1.00 0.00 C ATOM 97 O CYS A 7 0.262 -4.275 -0.559 1.00 0.00 O ATOM 98 CB CYS A 7 1.860 -3.088 -3.267 1.00 0.00 C ATOM 99 SG CYS A 7 3.003 -1.966 -4.153 1.00 0.00 S ATOM 0 H CYS A 7 3.634 -2.101 -1.889 1.00 0.00 H new ATOM 0 HA CYS A 7 0.787 -2.070 -1.700 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.245 -4.106 -3.333 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.895 -3.079 -3.774 1.00 0.00 H new ATOM 104 N CYS A 8 2.437 -4.799 -0.825 1.00 0.00 N ATOM 105 CA CYS A 8 2.380 -6.069 -0.108 1.00 0.00 C ATOM 106 C CYS A 8 1.889 -5.902 1.332 1.00 0.00 C ATOM 107 O CYS A 8 0.960 -6.588 1.761 1.00 0.00 O ATOM 108 CB CYS A 8 3.771 -6.712 -0.128 1.00 0.00 C ATOM 109 SG CYS A 8 3.928 -8.247 0.840 1.00 0.00 S ATOM 0 H CYS A 8 3.365 -4.572 -1.183 1.00 0.00 H new ATOM 0 HA CYS A 8 1.659 -6.714 -0.611 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.041 -6.924 -1.162 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.494 -5.988 0.248 1.00 0.00 H new ATOM 114 N ALA A 9 2.524 -5.003 2.074 1.00 0.00 N ATOM 115 CA ALA A 9 2.162 -4.764 3.469 1.00 0.00 C ATOM 116 C ALA A 9 0.889 -3.931 3.589 1.00 0.00 C ATOM 117 O ALA A 9 0.154 -4.042 4.572 1.00 0.00 O ATOM 118 CB ALA A 9 3.310 -4.088 4.199 1.00 0.00 C ATOM 0 H ALA A 9 3.293 -4.426 1.734 1.00 0.00 H new ATOM 0 HA ALA A 9 1.964 -5.731 3.932 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.029 -3.915 5.238 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.191 -4.729 4.164 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.535 -3.135 3.720 1.00 0.00 H new ATOM 124 N GLY A 10 0.645 -3.089 2.594 1.00 0.00 N ATOM 125 CA GLY A 10 -0.527 -2.237 2.601 1.00 0.00 C ATOM 126 C GLY A 10 -1.820 -3.024 2.623 1.00 0.00 C ATOM 127 O GLY A 10 -1.919 -4.081 1.999 1.00 0.00 O ATOM 0 H GLY A 10 1.244 -2.981 1.775 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.490 -1.582 3.471 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.511 -1.596 1.719 1.00 0.00 H new ATOM 131 N THR A 11 -2.810 -2.510 3.343 1.00 0.00 N ATOM 132 CA THR A 11 -4.107 -3.164 3.453 1.00 0.00 C ATOM 133 C THR A 11 -4.796 -3.244 2.089 1.00 0.00 C ATOM 134 O THR A 11 -4.953 -2.228 1.404 1.00 0.00 O ATOM 135 CB THR A 11 -5.008 -2.408 4.445 1.00 0.00 C ATOM 136 OG1 THR A 11 -4.282 -2.161 5.657 1.00 0.00 O ATOM 137 CG2 THR A 11 -6.267 -3.204 4.758 1.00 0.00 C ATOM 0 H THR A 11 -2.737 -1.635 3.863 1.00 0.00 H new ATOM 0 HA THR A 11 -3.941 -4.177 3.820 1.00 0.00 H new ATOM 0 HB THR A 11 -5.305 -1.463 3.990 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.855 -1.678 6.289 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.885 -2.646 5.461 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.827 -3.375 3.839 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.992 -4.162 5.198 1.00 0.00 H new ATOM 145 N LYS A 12 -5.187 -4.459 1.699 1.00 0.00 N ATOM 146 CA LYS A 12 -5.842 -4.682 0.413 1.00 0.00 C ATOM 147 C LYS A 12 -7.081 -3.808 0.284 1.00 0.00 C ATOM 148 O LYS A 12 -8.026 -3.931 1.064 1.00 0.00 O ATOM 149 CB LYS A 12 -6.216 -6.162 0.250 1.00 0.00 C ATOM 150 CG LYS A 12 -6.221 -6.645 -1.200 1.00 0.00 C ATOM 151 CD LYS A 12 -7.364 -6.049 -2.014 1.00 0.00 C ATOM 152 CE LYS A 12 -8.575 -6.971 -2.063 1.00 0.00 C ATOM 153 NZ LYS A 12 -9.096 -7.298 -0.708 1.00 0.00 N ATOM 0 H LYS A 12 -5.060 -5.303 2.258 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.143 -4.410 -0.378 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.514 -6.769 0.822 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.204 -6.326 0.680 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.272 -6.385 -1.669 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.297 -7.732 -1.216 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.655 -5.092 -1.582 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.020 -5.849 -3.029 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.364 -6.499 -2.648 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.305 -7.893 -2.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.112 -7.513 -0.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.589 -8.124 -0.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.952 -6.485 -0.075 1.00 0.00 H new ATOM 166 N GLY A 13 -7.062 -2.926 -0.702 1.00 0.00 N ATOM 167 CA GLY A 13 -8.174 -2.032 -0.925 1.00 0.00 C ATOM 168 C GLY A 13 -7.743 -0.586 -0.819 1.00 0.00 C ATOM 169 O GLY A 13 -8.119 0.247 -1.646 1.00 0.00 O ATOM 0 H GLY A 13 -6.288 -2.814 -1.357 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.600 -2.216 -1.911 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -8.959 -2.235 -0.196 1.00 0.00 H new ATOM 173 N CYS A 14 -6.936 -0.292 0.192 1.00 0.00 N ATOM 174 CA CYS A 14 -6.431 1.056 0.399 1.00 0.00 C ATOM 175 C CYS A 14 -5.356 1.359 -0.635 1.00 0.00 C ATOM 176 O CYS A 14 -4.408 0.594 -0.785 1.00 0.00 O ATOM 177 CB CYS A 14 -5.865 1.199 1.814 1.00 0.00 C ATOM 178 SG CYS A 14 -7.039 0.742 3.133 1.00 0.00 S ATOM 0 H CYS A 14 -6.617 -0.972 0.882 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.249 1.768 0.284 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.975 0.576 1.903 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.549 2.231 1.965 1.00 0.00 H new ATOM 183 N LYS A 15 -5.509 2.462 -1.352 1.00 0.00 N ATOM 184 CA LYS A 15 -4.545 2.838 -2.378 1.00 0.00 C ATOM 185 C LYS A 15 -3.437 3.697 -1.781 1.00 0.00 C ATOM 186 O LYS A 15 -3.708 4.718 -1.155 1.00 0.00 O ATOM 187 CB LYS A 15 -5.235 3.589 -3.526 1.00 0.00 C ATOM 188 CG LYS A 15 -6.244 2.754 -4.311 1.00 0.00 C ATOM 189 CD LYS A 15 -7.618 2.750 -3.656 1.00 0.00 C ATOM 190 CE LYS A 15 -8.634 1.962 -4.476 1.00 0.00 C ATOM 191 NZ LYS A 15 -8.380 0.496 -4.435 1.00 0.00 N ATOM 0 H LYS A 15 -6.288 3.111 -1.244 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.104 1.925 -2.778 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.744 4.462 -3.118 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.473 3.956 -4.213 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.327 3.146 -5.325 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.880 1.730 -4.394 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.544 2.319 -2.658 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.966 3.776 -3.535 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.637 2.165 -4.100 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.606 2.304 -5.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.282 -0.015 -4.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.758 0.229 -5.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.922 0.248 -3.535 1.00 0.00 H new ATOM 204 N TYR A 16 -2.192 3.283 -1.970 1.00 0.00 N ATOM 205 CA TYR A 16 -1.059 4.026 -1.439 1.00 0.00 C ATOM 206 C TYR A 16 -0.425 4.898 -2.517 1.00 0.00 C ATOM 207 O TYR A 16 -0.197 4.460 -3.653 1.00 0.00 O ATOM 208 CB TYR A 16 -0.021 3.081 -0.818 1.00 0.00 C ATOM 209 CG TYR A 16 -0.526 2.353 0.412 1.00 0.00 C ATOM 210 CD1 TYR A 16 -1.540 1.408 0.320 1.00 0.00 C ATOM 211 CD2 TYR A 16 0.008 2.618 1.667 1.00 0.00 C ATOM 212 CE1 TYR A 16 -2.009 0.750 1.439 1.00 0.00 C ATOM 213 CE2 TYR A 16 -0.458 1.964 2.793 1.00 0.00 C ATOM 214 CZ TYR A 16 -1.467 1.032 2.673 1.00 0.00 C ATOM 215 OH TYR A 16 -1.935 0.379 3.792 1.00 0.00 O ATOM 0 H TYR A 16 -1.942 2.439 -2.485 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.429 4.681 -0.650 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.284 2.348 -1.565 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.867 3.654 -0.552 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.969 1.184 -0.645 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.800 3.346 1.765 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.797 0.017 1.347 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.034 2.182 3.762 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.446 0.692 4.582 1.00 0.00 H new ATOM 225 N PHE A 17 -0.158 6.141 -2.154 1.00 0.00 N ATOM 226 CA PHE A 17 0.432 7.104 -3.066 1.00 0.00 C ATOM 227 C PHE A 17 1.735 7.651 -2.497 1.00 0.00 C ATOM 228 O PHE A 17 2.004 7.549 -1.287 1.00 0.00 O ATOM 229 CB PHE A 17 -0.505 8.298 -3.310 1.00 0.00 C ATOM 230 CG PHE A 17 -1.898 7.973 -3.793 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.773 7.227 -3.020 1.00 0.00 C ATOM 232 CD2 PHE A 17 -2.337 8.443 -5.020 1.00 0.00 C ATOM 233 CE1 PHE A 17 -4.054 6.953 -3.462 1.00 0.00 C ATOM 234 CE2 PHE A 17 -3.615 8.171 -5.469 1.00 0.00 C ATOM 235 CZ PHE A 17 -4.474 7.425 -4.689 1.00 0.00 C ATOM 0 H PHE A 17 -0.344 6.510 -1.221 1.00 0.00 H new ATOM 0 HA PHE A 17 0.611 6.578 -4.004 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.589 8.861 -2.381 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.035 8.957 -4.041 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.450 6.854 -2.059 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.671 9.030 -5.634 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.725 6.371 -2.848 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.941 8.542 -6.429 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.473 7.211 -5.038 1.00 0.00 H new ATOM 245 N SER A 18 2.518 8.264 -3.366 1.00 0.00 N ATOM 246 CA SER A 18 3.767 8.881 -2.968 1.00 0.00 C ATOM 247 C SER A 18 3.516 10.296 -2.471 1.00 0.00 C ATOM 248 O SER A 18 2.463 10.883 -2.734 1.00 0.00 O ATOM 249 CB SER A 18 4.766 8.888 -4.125 1.00 0.00 C ATOM 250 OG SER A 18 4.103 8.909 -5.373 1.00 0.00 O ATOM 0 H SER A 18 2.307 8.347 -4.360 1.00 0.00 H new ATOM 0 HA SER A 18 4.197 8.294 -2.156 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.417 9.758 -4.041 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.403 8.006 -4.064 1.00 0.00 H new ATOM 0 HG SER A 18 4.157 9.809 -5.757 1.00 0.00 H new ATOM 256 N ASP A 19 4.482 10.823 -1.740 1.00 0.00 N ATOM 257 CA ASP A 19 4.398 12.168 -1.177 1.00 0.00 C ATOM 258 C ASP A 19 4.214 13.221 -2.256 1.00 0.00 C ATOM 259 O ASP A 19 3.614 14.269 -2.014 1.00 0.00 O ATOM 260 CB ASP A 19 5.645 12.471 -0.350 1.00 0.00 C ATOM 261 CG ASP A 19 6.937 12.119 -1.061 1.00 0.00 C ATOM 262 OD1 ASP A 19 7.287 12.790 -2.046 1.00 0.00 O ATOM 263 OD2 ASP A 19 7.594 11.146 -0.632 1.00 0.00 O ATOM 0 H ASP A 19 5.349 10.334 -1.517 1.00 0.00 H new ATOM 0 HA ASP A 19 3.520 12.202 -0.531 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.655 13.531 -0.096 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.593 11.919 0.588 1.00 0.00 H new ATOM 268 N ASP A 20 4.726 12.933 -3.440 1.00 0.00 N ATOM 269 CA ASP A 20 4.615 13.862 -4.567 1.00 0.00 C ATOM 270 C ASP A 20 3.153 14.047 -4.990 1.00 0.00 C ATOM 271 O ASP A 20 2.772 15.105 -5.494 1.00 0.00 O ATOM 272 CB ASP A 20 5.464 13.409 -5.770 1.00 0.00 C ATOM 273 CG ASP A 20 4.965 12.140 -6.444 1.00 0.00 C ATOM 274 OD1 ASP A 20 4.173 11.398 -5.832 1.00 0.00 O ATOM 275 OD2 ASP A 20 5.380 11.871 -7.588 1.00 0.00 O ATOM 0 H ASP A 20 5.222 12.068 -3.652 1.00 0.00 H new ATOM 0 HA ASP A 20 5.003 14.822 -4.226 1.00 0.00 H new ATOM 0 HB2 ASP A 20 5.488 14.212 -6.506 1.00 0.00 H new ATOM 0 HB3 ASP A 20 6.490 13.251 -5.437 1.00 0.00 H new ATOM 280 N GLY A 21 2.346 13.013 -4.787 1.00 0.00 N ATOM 281 CA GLY A 21 0.945 13.071 -5.153 1.00 0.00 C ATOM 282 C GLY A 21 0.585 12.052 -6.215 1.00 0.00 C ATOM 283 O GLY A 21 -0.568 11.967 -6.642 1.00 0.00 O ATOM 0 H GLY A 21 2.641 12.129 -4.372 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.333 12.901 -4.267 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.708 14.071 -5.517 1.00 0.00 H new ATOM 287 N THR A 22 1.569 11.279 -6.646 1.00 0.00 N ATOM 288 CA THR A 22 1.359 10.266 -7.667 1.00 0.00 C ATOM 289 C THR A 22 0.937 8.935 -7.041 1.00 0.00 C ATOM 290 O THR A 22 1.389 8.573 -5.954 1.00 0.00 O ATOM 291 CB THR A 22 2.640 10.059 -8.504 1.00 0.00 C ATOM 292 OG1 THR A 22 3.143 11.326 -8.945 1.00 0.00 O ATOM 293 CG2 THR A 22 2.374 9.175 -9.714 1.00 0.00 C ATOM 0 H THR A 22 2.527 11.335 -6.301 1.00 0.00 H new ATOM 0 HA THR A 22 0.559 10.617 -8.319 1.00 0.00 H new ATOM 0 HB THR A 22 3.377 9.565 -7.871 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.100 11.387 -8.741 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.296 9.049 -10.282 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.017 8.201 -9.381 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.619 9.642 -10.347 1.00 0.00 H new ATOM 301 N PHE A 23 0.070 8.208 -7.734 1.00 0.00 N ATOM 302 CA PHE A 23 -0.398 6.917 -7.253 1.00 0.00 C ATOM 303 C PHE A 23 0.689 5.870 -7.446 1.00 0.00 C ATOM 304 O PHE A 23 1.238 5.733 -8.538 1.00 0.00 O ATOM 305 CB PHE A 23 -1.672 6.499 -7.997 1.00 0.00 C ATOM 306 CG PHE A 23 -2.182 5.134 -7.622 1.00 0.00 C ATOM 307 CD1 PHE A 23 -2.354 4.781 -6.293 1.00 0.00 C ATOM 308 CD2 PHE A 23 -2.489 4.204 -8.601 1.00 0.00 C ATOM 309 CE1 PHE A 23 -2.821 3.528 -5.949 1.00 0.00 C ATOM 310 CE2 PHE A 23 -2.957 2.949 -8.264 1.00 0.00 C ATOM 311 CZ PHE A 23 -3.124 2.611 -6.935 1.00 0.00 C ATOM 0 H PHE A 23 -0.323 8.492 -8.632 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.629 7.000 -6.191 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.453 7.234 -7.800 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.477 6.521 -9.069 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.120 5.495 -5.517 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.361 4.463 -9.642 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.949 3.266 -4.909 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.192 2.233 -9.038 1.00 0.00 H new ATOM 0 HZ PHE A 23 -3.491 1.631 -6.668 1.00 0.00 H new ATOM 321 N VAL A 24 1.004 5.139 -6.388 1.00 0.00 N ATOM 322 CA VAL A 24 2.035 4.120 -6.466 1.00 0.00 C ATOM 323 C VAL A 24 1.432 2.723 -6.597 1.00 0.00 C ATOM 324 O VAL A 24 1.677 2.025 -7.579 1.00 0.00 O ATOM 325 CB VAL A 24 2.969 4.176 -5.241 1.00 0.00 C ATOM 326 CG1 VAL A 24 3.958 3.018 -5.264 1.00 0.00 C ATOM 327 CG2 VAL A 24 3.713 5.501 -5.200 1.00 0.00 C ATOM 0 H VAL A 24 0.564 5.232 -5.473 1.00 0.00 H new ATOM 0 HA VAL A 24 2.621 4.327 -7.361 1.00 0.00 H new ATOM 0 HB VAL A 24 2.358 4.090 -4.343 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.608 3.077 -4.391 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.413 2.074 -5.248 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.562 3.073 -6.170 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.368 5.524 -4.329 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.310 5.611 -6.106 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.996 6.319 -5.136 1.00 0.00 H new ATOM 337 N CYS A 25 0.648 2.318 -5.603 1.00 0.00 N ATOM 338 CA CYS A 25 0.022 1.000 -5.606 1.00 0.00 C ATOM 339 C CYS A 25 -0.854 0.836 -4.378 1.00 0.00 C ATOM 340 O CYS A 25 -0.566 1.407 -3.330 1.00 0.00 O ATOM 341 CB CYS A 25 1.085 -0.105 -5.605 1.00 0.00 C ATOM 342 SG CYS A 25 2.107 -0.146 -4.093 1.00 0.00 S ATOM 0 H CYS A 25 0.431 2.885 -4.783 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.584 0.917 -6.508 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.592 -1.070 -5.725 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.736 0.030 -6.469 1.00 0.00 H new ATOM 347 N GLU A 26 -1.907 0.049 -4.491 1.00 0.00 N ATOM 348 CA GLU A 26 -2.773 -0.185 -3.355 1.00 0.00 C ATOM 349 C GLU A 26 -2.375 -1.475 -2.656 1.00 0.00 C ATOM 350 O GLU A 26 -1.598 -2.265 -3.195 1.00 0.00 O ATOM 351 CB GLU A 26 -4.248 -0.210 -3.754 1.00 0.00 C ATOM 352 CG GLU A 26 -4.625 -1.246 -4.791 1.00 0.00 C ATOM 353 CD GLU A 26 -6.125 -1.292 -4.984 1.00 0.00 C ATOM 354 OE1 GLU A 26 -6.829 -1.782 -4.075 1.00 0.00 O ATOM 355 OE2 GLU A 26 -6.616 -0.761 -6.000 1.00 0.00 O ATOM 0 H GLU A 26 -2.180 -0.433 -5.347 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.649 0.647 -2.662 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.846 -0.383 -2.859 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.520 0.775 -4.134 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.139 -1.012 -5.738 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.264 -2.226 -4.480 1.00 0.00 H new ATOM 362 N GLY A 27 -2.890 -1.664 -1.453 1.00 0.00 N ATOM 363 CA GLY A 27 -2.572 -2.843 -0.683 1.00 0.00 C ATOM 364 C GLY A 27 -3.036 -4.126 -1.343 1.00 0.00 C ATOM 365 O GLY A 27 -4.123 -4.181 -1.918 1.00 0.00 O ATOM 0 H GLY A 27 -3.528 -1.015 -0.994 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.494 -2.890 -0.529 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.031 -2.761 0.302 1.00 0.00 H new ATOM 369 N GLU A 28 -2.206 -5.153 -1.260 1.00 0.00 N ATOM 370 CA GLU A 28 -2.519 -6.444 -1.850 1.00 0.00 C ATOM 371 C GLU A 28 -2.524 -7.539 -0.783 1.00 0.00 C ATOM 372 O GLU A 28 -2.401 -8.728 -1.094 1.00 0.00 O ATOM 373 CB GLU A 28 -1.501 -6.776 -2.941 1.00 0.00 C ATOM 374 CG GLU A 28 -0.076 -6.859 -2.423 1.00 0.00 C ATOM 375 CD GLU A 28 0.929 -7.170 -3.509 1.00 0.00 C ATOM 376 OE1 GLU A 28 0.730 -8.174 -4.225 1.00 0.00 O ATOM 377 OE2 GLU A 28 1.927 -6.434 -3.622 1.00 0.00 O ATOM 0 H GLU A 28 -1.304 -5.116 -0.786 1.00 0.00 H new ATOM 0 HA GLU A 28 -3.514 -6.393 -2.292 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -1.769 -7.726 -3.402 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.554 -6.017 -3.721 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.189 -5.913 -1.950 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.019 -7.627 -1.652 1.00 0.00 H new ATOM 384 N SER A 29 -2.676 -7.133 0.472 1.00 0.00 N ATOM 385 CA SER A 29 -2.708 -8.068 1.592 1.00 0.00 C ATOM 386 C SER A 29 -4.094 -8.693 1.738 1.00 0.00 C ATOM 387 O SER A 29 -4.751 -8.560 2.770 1.00 0.00 O ATOM 388 CB SER A 29 -2.304 -7.353 2.882 1.00 0.00 C ATOM 389 OG SER A 29 -3.038 -6.152 3.045 1.00 0.00 O ATOM 0 H SER A 29 -2.780 -6.155 0.742 1.00 0.00 H new ATOM 0 HA SER A 29 -1.996 -8.869 1.395 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.477 -8.009 3.735 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.237 -7.132 2.861 1.00 0.00 H new ATOM 0 HG SER A 29 -2.576 -5.421 2.584 1.00 0.00 H new ATOM 395 N ASP A 30 -4.540 -9.359 0.687 1.00 0.00 N ATOM 396 CA ASP A 30 -5.852 -9.991 0.691 1.00 0.00 C ATOM 397 C ASP A 30 -5.856 -11.229 1.583 1.00 0.00 C ATOM 398 O ASP A 30 -4.956 -12.066 1.497 1.00 0.00 O ATOM 399 CB ASP A 30 -6.273 -10.367 -0.728 1.00 0.00 C ATOM 400 CG ASP A 30 -7.747 -10.704 -0.807 1.00 0.00 C ATOM 401 OD1 ASP A 30 -8.575 -9.809 -0.521 1.00 0.00 O ATOM 402 OD2 ASP A 30 -8.078 -11.852 -1.141 1.00 0.00 O ATOM 0 H ASP A 30 -4.015 -9.477 -0.180 1.00 0.00 H new ATOM 0 HA ASP A 30 -6.569 -9.273 1.091 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -6.053 -9.540 -1.404 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.686 -11.221 -1.067 1.00 0.00 H new ATOM 407 N PRO A 31 -6.870 -11.346 2.460 1.00 0.00 N ATOM 408 CA PRO A 31 -7.010 -12.473 3.398 1.00 0.00 C ATOM 409 C PRO A 31 -7.005 -13.837 2.711 1.00 0.00 C ATOM 410 O PRO A 31 -6.643 -14.840 3.327 1.00 0.00 O ATOM 411 CB PRO A 31 -8.367 -12.221 4.061 1.00 0.00 C ATOM 412 CG PRO A 31 -8.581 -10.755 3.934 1.00 0.00 C ATOM 413 CD PRO A 31 -7.961 -10.367 2.623 1.00 0.00 C ATOM 0 HA PRO A 31 -6.172 -12.512 4.093 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.160 -12.782 3.566 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.361 -12.532 5.106 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -9.643 -10.511 3.952 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -8.116 -10.218 4.761 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -8.679 -10.426 1.805 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.584 -9.344 2.643 1.00 0.00 H new ATOM 421 N ARG A 32 -7.410 -13.869 1.442 1.00 0.00 N ATOM 422 CA ARG A 32 -7.449 -15.111 0.673 1.00 0.00 C ATOM 423 C ARG A 32 -6.088 -15.801 0.663 1.00 0.00 C ATOM 424 O ARG A 32 -6.003 -17.027 0.758 1.00 0.00 O ATOM 425 CB ARG A 32 -7.882 -14.838 -0.769 1.00 0.00 C ATOM 426 CG ARG A 32 -7.643 -16.013 -1.703 1.00 0.00 C ATOM 427 CD ARG A 32 -7.494 -15.562 -3.146 1.00 0.00 C ATOM 428 NE ARG A 32 -6.778 -16.555 -3.954 1.00 0.00 N ATOM 429 CZ ARG A 32 -7.293 -17.719 -4.354 1.00 0.00 C ATOM 430 NH1 ARG A 32 -8.562 -18.018 -4.088 1.00 0.00 N ATOM 431 NH2 ARG A 32 -6.538 -18.581 -5.029 1.00 0.00 N ATOM 0 H ARG A 32 -7.717 -13.046 0.924 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.173 -15.768 1.155 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.942 -14.584 -0.780 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.342 -13.969 -1.145 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -6.744 -16.547 -1.394 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.473 -16.715 -1.625 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -8.480 -15.386 -3.576 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.959 -14.613 -3.177 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.820 -16.341 -4.229 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.145 -17.356 -3.576 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.951 -18.909 -4.396 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -5.567 -18.352 -5.240 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.930 -19.471 -5.336 1.00 0.00 H new ATOM 444 N ASN A 33 -5.029 -15.012 0.540 1.00 0.00 N ATOM 445 CA ASN A 33 -3.678 -15.557 0.509 1.00 0.00 C ATOM 446 C ASN A 33 -2.627 -14.485 0.795 1.00 0.00 C ATOM 447 O ASN A 33 -2.375 -13.594 -0.020 1.00 0.00 O ATOM 448 CB ASN A 33 -3.393 -16.269 -0.836 1.00 0.00 C ATOM 449 CG ASN A 33 -3.854 -15.514 -2.089 1.00 0.00 C ATOM 450 OD1 ASN A 33 -4.021 -16.115 -3.153 1.00 0.00 O ATOM 451 ND2 ASN A 33 -4.036 -14.205 -1.996 1.00 0.00 N ATOM 0 H ASN A 33 -5.078 -13.996 0.460 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.611 -16.299 1.305 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -2.320 -16.447 -0.914 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -3.878 -17.245 -0.821 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -4.321 -13.670 -2.816 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -3.891 -13.732 -1.104 1.00 0.00 H new ATOM 458 N PRO A 34 -1.994 -14.567 1.972 1.00 0.00 N ATOM 459 CA PRO A 34 -0.958 -13.624 2.385 1.00 0.00 C ATOM 460 C PRO A 34 0.378 -13.923 1.710 1.00 0.00 C ATOM 461 O PRO A 34 0.710 -15.080 1.454 1.00 0.00 O ATOM 462 CB PRO A 34 -0.865 -13.851 3.893 1.00 0.00 C ATOM 463 CG PRO A 34 -1.254 -15.276 4.088 1.00 0.00 C ATOM 464 CD PRO A 34 -2.241 -15.601 2.996 1.00 0.00 C ATOM 0 HA PRO A 34 -1.194 -12.595 2.113 1.00 0.00 H new ATOM 0 HB2 PRO A 34 0.144 -13.663 4.260 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -1.532 -13.181 4.436 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -0.382 -15.928 4.030 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.700 -15.426 5.071 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.080 -16.603 2.598 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -3.267 -15.564 3.361 1.00 0.00 H new ATOM 472 N LYS A 35 1.149 -12.885 1.429 1.00 0.00 N ATOM 473 CA LYS A 35 2.444 -13.061 0.795 1.00 0.00 C ATOM 474 C LYS A 35 3.525 -12.351 1.594 1.00 0.00 C ATOM 475 O LYS A 35 3.266 -11.324 2.219 1.00 0.00 O ATOM 476 CB LYS A 35 2.427 -12.546 -0.650 1.00 0.00 C ATOM 477 CG LYS A 35 2.218 -11.044 -0.775 1.00 0.00 C ATOM 478 CD LYS A 35 2.493 -10.566 -2.193 1.00 0.00 C ATOM 479 CE LYS A 35 1.453 -11.083 -3.174 1.00 0.00 C ATOM 480 NZ LYS A 35 0.157 -10.369 -3.032 1.00 0.00 N ATOM 0 H LYS A 35 0.901 -11.916 1.629 1.00 0.00 H new ATOM 0 HA LYS A 35 2.665 -14.128 0.772 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.369 -12.811 -1.129 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.636 -13.058 -1.197 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.195 -10.792 -0.496 1.00 0.00 H new ATOM 0 HG3 LYS A 35 2.876 -10.524 -0.079 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.503 -9.476 -2.214 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.483 -10.899 -2.504 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.823 -10.965 -4.192 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.300 -12.150 -3.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.624 -11.053 -3.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.126 -9.886 -2.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.062 -9.668 -3.794 1.00 0.00 H new ATOM 493 N ALA A 36 4.729 -12.903 1.574 1.00 0.00 N ATOM 494 CA ALA A 36 5.847 -12.318 2.294 1.00 0.00 C ATOM 495 C ALA A 36 6.367 -11.089 1.559 1.00 0.00 C ATOM 496 O ALA A 36 6.608 -11.132 0.352 1.00 0.00 O ATOM 497 CB ALA A 36 6.959 -13.341 2.473 1.00 0.00 C ATOM 0 H ALA A 36 4.956 -13.757 1.065 1.00 0.00 H new ATOM 0 HA ALA A 36 5.500 -12.010 3.280 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.788 -12.886 3.014 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.582 -14.194 3.038 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.305 -13.677 1.496 1.00 0.00 H new ATOM 503 N CYS A 37 6.534 -9.998 2.287 1.00 0.00 N ATOM 504 CA CYS A 37 7.019 -8.762 1.699 1.00 0.00 C ATOM 505 C CYS A 37 8.546 -8.728 1.745 1.00 0.00 C ATOM 506 O CYS A 37 9.142 -8.929 2.800 1.00 0.00 O ATOM 507 CB CYS A 37 6.435 -7.565 2.449 1.00 0.00 C ATOM 508 SG CYS A 37 4.622 -7.615 2.644 1.00 0.00 S ATOM 0 H CYS A 37 6.341 -9.943 3.287 1.00 0.00 H new ATOM 0 HA CYS A 37 6.700 -8.710 0.658 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.894 -7.510 3.436 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.707 -6.652 1.920 1.00 0.00 H new ATOM 513 N PRO A 38 9.197 -8.499 0.590 1.00 0.00 N ATOM 514 CA PRO A 38 10.664 -8.470 0.494 1.00 0.00 C ATOM 515 C PRO A 38 11.304 -7.408 1.378 1.00 0.00 C ATOM 516 O PRO A 38 12.151 -7.704 2.220 1.00 0.00 O ATOM 517 CB PRO A 38 10.926 -8.156 -0.984 1.00 0.00 C ATOM 518 CG PRO A 38 9.671 -8.542 -1.689 1.00 0.00 C ATOM 519 CD PRO A 38 8.555 -8.285 -0.718 1.00 0.00 C ATOM 0 HA PRO A 38 11.097 -9.411 0.833 1.00 0.00 H new ATOM 0 HB2 PRO A 38 11.151 -7.099 -1.129 1.00 0.00 H new ATOM 0 HB3 PRO A 38 11.780 -8.719 -1.362 1.00 0.00 H new ATOM 0 HG2 PRO A 38 9.539 -7.957 -2.599 1.00 0.00 H new ATOM 0 HG3 PRO A 38 9.697 -9.591 -1.985 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.162 -7.273 -0.814 1.00 0.00 H new ATOM 0 HD3 PRO A 38 7.719 -8.967 -0.874 1.00 0.00 H new ATOM 527 N ARG A 39 10.899 -6.175 1.173 1.00 0.00 N ATOM 528 CA ARG A 39 11.428 -5.056 1.945 1.00 0.00 C ATOM 529 C ARG A 39 10.481 -4.677 3.072 1.00 0.00 C ATOM 530 O ARG A 39 10.916 -4.327 4.166 1.00 0.00 O ATOM 531 CB ARG A 39 11.684 -3.845 1.045 1.00 0.00 C ATOM 532 CG ARG A 39 12.921 -3.970 0.166 1.00 0.00 C ATOM 533 CD ARG A 39 14.204 -4.013 0.994 1.00 0.00 C ATOM 534 NE ARG A 39 14.432 -5.323 1.615 1.00 0.00 N ATOM 535 CZ ARG A 39 14.889 -6.396 0.964 1.00 0.00 C ATOM 536 NH1 ARG A 39 15.245 -6.304 -0.315 1.00 0.00 N ATOM 537 NH2 ARG A 39 15.001 -7.559 1.597 1.00 0.00 N ATOM 0 H ARG A 39 10.202 -5.913 0.476 1.00 0.00 H new ATOM 0 HA ARG A 39 12.376 -5.373 2.380 1.00 0.00 H new ATOM 0 HB2 ARG A 39 10.813 -3.690 0.408 1.00 0.00 H new ATOM 0 HB3 ARG A 39 11.784 -2.957 1.669 1.00 0.00 H new ATOM 0 HG2 ARG A 39 12.848 -4.874 -0.438 1.00 0.00 H new ATOM 0 HG3 ARG A 39 12.962 -3.128 -0.525 1.00 0.00 H new ATOM 0 HD2 ARG A 39 15.052 -3.765 0.356 1.00 0.00 H new ATOM 0 HD3 ARG A 39 14.156 -3.250 1.771 1.00 0.00 H new ATOM 0 HE ARG A 39 14.228 -5.421 2.610 1.00 0.00 H new ATOM 0 HH11 ARG A 39 15.169 -5.411 -0.802 1.00 0.00 H new ATOM 0 HH12 ARG A 39 15.593 -7.126 -0.808 1.00 0.00 H new ATOM 0 HH21 ARG A 39 14.738 -7.632 2.580 1.00 0.00 H new ATOM 0 HH22 ARG A 39 15.350 -8.379 1.100 1.00 0.00 H new ATOM 550 N ASN A 40 9.186 -4.742 2.775 1.00 0.00 N ATOM 551 CA ASN A 40 8.129 -4.401 3.731 1.00 0.00 C ATOM 552 C ASN A 40 8.222 -2.933 4.120 1.00 0.00 C ATOM 553 O ASN A 40 7.869 -2.529 5.227 1.00 0.00 O ATOM 554 CB ASN A 40 8.193 -5.307 4.970 1.00 0.00 C ATOM 555 CG ASN A 40 6.918 -5.273 5.793 1.00 0.00 C ATOM 556 OD1 ASN A 40 5.853 -5.647 5.314 1.00 0.00 O ATOM 557 ND2 ASN A 40 7.022 -4.829 7.035 1.00 0.00 N ATOM 0 H ASN A 40 8.836 -5.033 1.862 1.00 0.00 H new ATOM 0 HA ASN A 40 7.164 -4.568 3.251 1.00 0.00 H new ATOM 0 HB2 ASN A 40 8.389 -6.332 4.655 1.00 0.00 H new ATOM 0 HB3 ASN A 40 9.031 -5.000 5.595 1.00 0.00 H new ATOM 0 HD21 ASN A 40 6.197 -4.788 7.633 1.00 0.00 H new ATOM 0 HD22 ASN A 40 7.928 -4.527 7.395 1.00 0.00 H new ATOM 564 N ALA A 41 8.687 -2.157 3.163 1.00 0.00 N ATOM 565 CA ALA A 41 8.851 -0.715 3.300 1.00 0.00 C ATOM 566 C ALA A 41 9.435 -0.153 2.017 1.00 0.00 C ATOM 567 O ALA A 41 10.597 -0.407 1.694 1.00 0.00 O ATOM 568 CB ALA A 41 9.753 -0.367 4.476 1.00 0.00 C ATOM 0 H ALA A 41 8.968 -2.512 2.249 1.00 0.00 H new ATOM 0 HA ALA A 41 7.873 -0.273 3.489 1.00 0.00 H new ATOM 0 HB1 ALA A 41 9.854 0.716 4.549 1.00 0.00 H new ATOM 0 HB2 ALA A 41 9.316 -0.754 5.397 1.00 0.00 H new ATOM 0 HB3 ALA A 41 10.736 -0.814 4.325 1.00 0.00 H new ATOM 574 N ASP A 42 8.636 0.600 1.284 1.00 0.00 N ATOM 575 CA ASP A 42 9.092 1.182 0.033 1.00 0.00 C ATOM 576 C ASP A 42 9.232 2.690 0.179 1.00 0.00 C ATOM 577 O ASP A 42 8.308 3.365 0.622 1.00 0.00 O ATOM 578 CB ASP A 42 8.137 0.844 -1.120 1.00 0.00 C ATOM 579 CG ASP A 42 8.069 -0.647 -1.440 1.00 0.00 C ATOM 580 OD1 ASP A 42 8.649 -1.465 -0.692 1.00 0.00 O ATOM 581 OD2 ASP A 42 7.396 -1.007 -2.432 1.00 0.00 O ATOM 0 H ASP A 42 7.672 0.823 1.531 1.00 0.00 H new ATOM 0 HA ASP A 42 10.066 0.754 -0.204 1.00 0.00 H new ATOM 0 HB2 ASP A 42 7.138 1.199 -0.869 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.452 1.385 -2.012 1.00 0.00 H new ATOM 586 N PRO A 43 10.408 3.231 -0.182 1.00 0.00 N ATOM 587 CA PRO A 43 10.706 4.669 -0.080 1.00 0.00 C ATOM 588 C PRO A 43 9.702 5.560 -0.812 1.00 0.00 C ATOM 589 O PRO A 43 9.488 6.706 -0.427 1.00 0.00 O ATOM 590 CB PRO A 43 12.088 4.792 -0.727 1.00 0.00 C ATOM 591 CG PRO A 43 12.697 3.442 -0.581 1.00 0.00 C ATOM 592 CD PRO A 43 11.560 2.469 -0.698 1.00 0.00 C ATOM 0 HA PRO A 43 10.659 5.004 0.956 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.010 5.080 -1.775 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.690 5.554 -0.232 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.445 3.264 -1.353 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.201 3.342 0.380 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.404 2.154 -1.730 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.740 1.567 -0.113 1.00 0.00 H new ATOM 600 N ARG A 44 9.106 5.034 -1.873 1.00 0.00 N ATOM 601 CA ARG A 44 8.137 5.792 -2.659 1.00 0.00 C ATOM 602 C ARG A 44 6.768 5.850 -1.981 1.00 0.00 C ATOM 603 O ARG A 44 5.963 6.724 -2.285 1.00 0.00 O ATOM 604 CB ARG A 44 8.004 5.211 -4.070 1.00 0.00 C ATOM 605 CG ARG A 44 7.967 3.695 -4.110 1.00 0.00 C ATOM 606 CD ARG A 44 7.672 3.177 -5.512 1.00 0.00 C ATOM 607 NE ARG A 44 8.044 1.768 -5.664 1.00 0.00 N ATOM 608 CZ ARG A 44 7.556 0.772 -4.918 1.00 0.00 C ATOM 609 NH1 ARG A 44 6.551 0.985 -4.077 1.00 0.00 N ATOM 610 NH2 ARG A 44 8.045 -0.455 -5.044 1.00 0.00 N ATOM 0 H ARG A 44 9.275 4.086 -2.211 1.00 0.00 H new ATOM 0 HA ARG A 44 8.515 6.812 -2.731 1.00 0.00 H new ATOM 0 HB2 ARG A 44 7.094 5.599 -4.528 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.840 5.560 -4.676 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.923 3.298 -3.769 1.00 0.00 H new ATOM 0 HG3 ARG A 44 7.206 3.331 -3.420 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.610 3.297 -5.727 1.00 0.00 H new ATOM 0 HD3 ARG A 44 8.215 3.777 -6.242 1.00 0.00 H new ATOM 0 HE ARG A 44 8.722 1.531 -6.389 1.00 0.00 H new ATOM 0 HH11 ARG A 44 6.143 1.916 -3.995 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.187 0.217 -3.513 1.00 0.00 H new ATOM 0 HH21 ARG A 44 8.794 -0.639 -5.711 1.00 0.00 H new ATOM 0 HH22 ARG A 44 7.671 -1.214 -4.474 1.00 0.00 H new ATOM 623 N ILE A 45 6.499 4.926 -1.068 1.00 0.00 N ATOM 624 CA ILE A 45 5.216 4.917 -0.375 1.00 0.00 C ATOM 625 C ILE A 45 5.200 5.958 0.738 1.00 0.00 C ATOM 626 O ILE A 45 5.947 5.849 1.709 1.00 0.00 O ATOM 627 CB ILE A 45 4.902 3.526 0.220 1.00 0.00 C ATOM 628 CG1 ILE A 45 4.781 2.482 -0.893 1.00 0.00 C ATOM 629 CG2 ILE A 45 3.626 3.570 1.054 1.00 0.00 C ATOM 630 CD1 ILE A 45 3.604 2.708 -1.817 1.00 0.00 C ATOM 0 H ILE A 45 7.141 4.183 -0.792 1.00 0.00 H new ATOM 0 HA ILE A 45 4.450 5.160 -1.111 1.00 0.00 H new ATOM 0 HB ILE A 45 5.726 3.240 0.874 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.699 2.484 -1.481 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.693 1.493 -0.443 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.424 2.580 1.463 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.749 4.282 1.870 1.00 0.00 H new ATOM 0 HG23 ILE A 45 2.791 3.880 0.426 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.585 1.929 -2.579 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.679 2.676 -1.242 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.700 3.682 -2.297 1.00 0.00 H new ATOM 642 N ALA A 46 4.358 6.972 0.592 1.00 0.00 N ATOM 643 CA ALA A 46 4.269 8.018 1.595 1.00 0.00 C ATOM 644 C ALA A 46 3.011 7.885 2.438 1.00 0.00 C ATOM 645 O ALA A 46 3.045 8.101 3.648 1.00 0.00 O ATOM 646 CB ALA A 46 4.314 9.384 0.947 1.00 0.00 C ATOM 0 H ALA A 46 3.733 7.090 -0.205 1.00 0.00 H new ATOM 0 HA ALA A 46 5.129 7.907 2.255 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.246 10.154 1.716 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.251 9.497 0.402 1.00 0.00 H new ATOM 0 HB3 ALA A 46 3.477 9.487 0.256 1.00 0.00 H new ATOM 652 N TYR A 47 1.893 7.553 1.800 1.00 0.00 N ATOM 653 CA TYR A 47 0.629 7.429 2.518 1.00 0.00 C ATOM 654 C TYR A 47 -0.379 6.593 1.739 1.00 0.00 C ATOM 655 O TYR A 47 -0.299 6.487 0.518 1.00 0.00 O ATOM 656 CB TYR A 47 0.052 8.823 2.816 1.00 0.00 C ATOM 657 CG TYR A 47 0.062 9.767 1.628 1.00 0.00 C ATOM 658 CD1 TYR A 47 -0.769 9.562 0.533 1.00 0.00 C ATOM 659 CD2 TYR A 47 0.918 10.862 1.602 1.00 0.00 C ATOM 660 CE1 TYR A 47 -0.748 10.417 -0.551 1.00 0.00 C ATOM 661 CE2 TYR A 47 0.942 11.724 0.522 1.00 0.00 C ATOM 662 CZ TYR A 47 0.109 11.497 -0.552 1.00 0.00 C ATOM 663 OH TYR A 47 0.135 12.349 -1.631 1.00 0.00 O ATOM 0 H TYR A 47 1.836 7.367 0.799 1.00 0.00 H new ATOM 0 HA TYR A 47 0.827 6.915 3.458 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -0.973 8.712 3.169 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.622 9.274 3.629 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -1.443 8.719 0.530 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.575 11.042 2.440 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.400 10.241 -1.394 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.611 12.572 0.520 1.00 0.00 H new ATOM 0 HH TYR A 47 0.877 12.105 -2.223 1.00 0.00 H new ATOM 673 N GLY A 48 -1.327 6.005 2.454 1.00 0.00 N ATOM 674 CA GLY A 48 -2.342 5.190 1.819 1.00 0.00 C ATOM 675 C GLY A 48 -3.738 5.673 2.143 1.00 0.00 C ATOM 676 O GLY A 48 -4.065 5.904 3.306 1.00 0.00 O ATOM 0 H GLY A 48 -1.411 6.079 3.468 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -2.195 5.203 0.739 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -2.232 4.155 2.143 1.00 0.00 H new ATOM 680 N ILE A 49 -4.558 5.828 1.117 1.00 0.00 N ATOM 681 CA ILE A 49 -5.926 6.286 1.290 1.00 0.00 C ATOM 682 C ILE A 49 -6.904 5.129 1.121 1.00 0.00 C ATOM 683 O ILE A 49 -6.950 4.486 0.068 1.00 0.00 O ATOM 684 CB ILE A 49 -6.276 7.403 0.280 1.00 0.00 C ATOM 685 CG1 ILE A 49 -5.263 8.549 0.380 1.00 0.00 C ATOM 686 CG2 ILE A 49 -7.690 7.916 0.520 1.00 0.00 C ATOM 687 CD1 ILE A 49 -5.465 9.636 -0.656 1.00 0.00 C ATOM 0 H ILE A 49 -4.297 5.642 0.149 1.00 0.00 H new ATOM 0 HA ILE A 49 -6.010 6.688 2.300 1.00 0.00 H new ATOM 0 HB ILE A 49 -6.229 6.987 -0.726 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.326 8.991 1.374 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -4.257 8.143 0.275 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -7.919 8.702 -0.200 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -8.399 7.097 0.401 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -7.765 8.317 1.531 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.711 10.411 -0.522 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -5.372 9.209 -1.654 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -6.458 10.071 -0.538 1.00 0.00 H new ATOM 699 N CYS A 50 -7.682 4.865 2.155 1.00 0.00 N ATOM 700 CA CYS A 50 -8.662 3.792 2.114 1.00 0.00 C ATOM 701 C CYS A 50 -9.995 4.318 1.594 1.00 0.00 C ATOM 702 O CYS A 50 -10.521 5.307 2.104 1.00 0.00 O ATOM 703 CB CYS A 50 -8.832 3.172 3.501 1.00 0.00 C ATOM 704 SG CYS A 50 -7.297 2.460 4.186 1.00 0.00 S ATOM 0 H CYS A 50 -7.655 5.379 3.035 1.00 0.00 H new ATOM 0 HA CYS A 50 -8.306 3.018 1.435 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -9.205 3.934 4.186 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -9.591 2.392 3.449 1.00 0.00 H new ATOM 709 N PRO A 51 -10.553 3.668 0.562 1.00 0.00 N ATOM 710 CA PRO A 51 -11.826 4.077 -0.030 1.00 0.00 C ATOM 711 C PRO A 51 -13.012 3.764 0.876 1.00 0.00 C ATOM 712 O PRO A 51 -13.091 2.685 1.465 1.00 0.00 O ATOM 713 CB PRO A 51 -11.898 3.256 -1.319 1.00 0.00 C ATOM 714 CG PRO A 51 -11.071 2.047 -1.048 1.00 0.00 C ATOM 715 CD PRO A 51 -9.981 2.486 -0.108 1.00 0.00 C ATOM 0 HA PRO A 51 -11.874 5.153 -0.195 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -12.926 2.986 -1.559 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -11.510 3.818 -2.168 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -11.673 1.255 -0.603 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -10.651 1.647 -1.971 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -9.729 1.703 0.607 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -9.065 2.734 -0.645 1.00 0.00 H new ATOM 723 N LEU A 52 -13.933 4.711 0.981 1.00 0.00 N ATOM 724 CA LEU A 52 -15.119 4.535 1.805 1.00 0.00 C ATOM 725 C LEU A 52 -16.338 4.326 0.916 1.00 0.00 C ATOM 726 O LEU A 52 -17.467 4.630 1.306 1.00 0.00 O ATOM 727 CB LEU A 52 -15.326 5.751 2.713 1.00 0.00 C ATOM 728 CG LEU A 52 -14.183 6.037 3.691 1.00 0.00 C ATOM 729 CD1 LEU A 52 -14.473 7.296 4.492 1.00 0.00 C ATOM 730 CD2 LEU A 52 -13.965 4.852 4.621 1.00 0.00 C ATOM 0 H LEU A 52 -13.881 5.611 0.504 1.00 0.00 H new ATOM 0 HA LEU A 52 -14.983 3.656 2.435 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -15.476 6.631 2.087 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -16.243 5.606 3.284 1.00 0.00 H new ATOM 0 HG LEU A 52 -13.270 6.195 3.117 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -13.651 7.485 5.182 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -14.579 8.142 3.814 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -15.397 7.164 5.055 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -13.149 5.074 5.308 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -14.876 4.662 5.189 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -13.714 3.969 4.033 1.00 0.00 H new ATOM 742 N ALA A 53 -16.083 3.801 -0.275 1.00 0.00 N ATOM 743 CA ALA A 53 -17.114 3.526 -1.261 1.00 0.00 C ATOM 744 C ALA A 53 -16.480 2.806 -2.438 1.00 0.00 C ATOM 745 O ALA A 53 -17.222 2.297 -3.300 1.00 0.00 O ATOM 746 CB ALA A 53 -17.784 4.814 -1.727 1.00 0.00 C ATOM 747 OXT ALA A 53 -15.228 2.762 -2.481 1.00 0.00 O ATOM 0 H ALA A 53 -15.144 3.552 -0.585 1.00 0.00 H new ATOM 0 HA ALA A 53 -17.884 2.899 -0.811 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -18.551 4.579 -2.465 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -18.242 5.315 -0.874 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -17.038 5.470 -2.176 1.00 0.00 H new TER 753 ALA A 53