USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 246 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 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -30:sc= 0.0982 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0.141 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 CYS SG : rot 180:sc= 0.0163 USER MOD Single : A 24 ASN : amide:sc= 0.0869 K(o=0.087,f=-1.4!) USER MOD Single : A 25 SER OG : rot 102:sc= -0.114 USER MOD Single : A 29 ASN : amide:sc= -0.192 K(o=-0.19,f=-0.89) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 26:sc= 1.27 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 40 N ILE A 4 5.076 1.524 7.817 1.00 1.00 N ATOM 41 CA ILE A 4 4.444 1.123 6.580 1.00 1.00 C ATOM 42 C ILE A 4 5.268 1.767 5.453 1.00 1.00 C ATOM 43 O ILE A 4 5.090 2.958 5.171 1.00 1.00 O ATOM 44 CB ILE A 4 2.953 1.550 6.560 1.00 1.00 C ATOM 45 CG1 ILE A 4 2.116 1.206 7.818 1.00 1.00 C ATOM 46 CG2 ILE A 4 2.293 0.840 5.373 1.00 1.00 C ATOM 47 CD1 ILE A 4 2.338 2.129 9.024 1.00 1.00 C ATOM 0 HA ILE A 4 4.431 0.040 6.458 1.00 1.00 H new ATOM 0 HB ILE A 4 2.964 2.638 6.503 1.00 1.00 H new ATOM 0 HG12 ILE A 4 1.060 1.233 7.550 1.00 1.00 H new ATOM 0 HG13 ILE A 4 2.343 0.183 8.117 1.00 1.00 H new ATOM 0 HG21 ILE A 4 1.239 1.115 5.324 1.00 1.00 H new ATOM 0 HG22 ILE A 4 2.789 1.138 4.449 1.00 1.00 H new ATOM 0 HG23 ILE A 4 2.380 -0.239 5.500 1.00 1.00 H new ATOM 0 HD11 ILE A 4 1.707 1.805 9.852 1.00 1.00 H new ATOM 0 HD12 ILE A 4 3.384 2.087 9.327 1.00 1.00 H new ATOM 0 HD13 ILE A 4 2.081 3.152 8.751 1.00 1.00 H new ATOM 59 N ARG A 5 6.198 1.039 4.826 1.00 1.00 N ATOM 60 CA ARG A 5 7.056 1.589 3.774 1.00 1.00 C ATOM 61 C ARG A 5 7.142 0.603 2.622 1.00 1.00 C ATOM 62 O ARG A 5 7.523 -0.550 2.810 1.00 1.00 O ATOM 63 CB ARG A 5 8.419 2.028 4.335 1.00 1.00 C ATOM 64 CG ARG A 5 8.981 3.178 3.482 1.00 1.00 C ATOM 65 CD ARG A 5 10.211 3.857 4.083 1.00 1.00 C ATOM 66 NE ARG A 5 9.908 4.504 5.372 1.00 1.00 N ATOM 67 CZ ARG A 5 10.793 4.784 6.335 1.00 1.00 C ATOM 68 NH1 ARG A 5 12.101 4.663 6.121 1.00 1.00 N ATOM 69 NH2 ARG A 5 10.338 5.175 7.517 1.00 1.00 N ATOM 0 H ARG A 5 6.376 0.056 5.033 1.00 1.00 H new ATOM 0 HA ARG A 5 6.615 2.502 3.373 1.00 1.00 H new ATOM 0 HB2 ARG A 5 8.311 2.349 5.371 1.00 1.00 H new ATOM 0 HB3 ARG A 5 9.113 1.187 4.333 1.00 1.00 H new ATOM 0 HG2 ARG A 5 9.238 2.792 2.495 1.00 1.00 H new ATOM 0 HG3 ARG A 5 8.200 3.925 3.339 1.00 1.00 H new ATOM 0 HD2 ARG A 5 11.000 3.119 4.224 1.00 1.00 H new ATOM 0 HD3 ARG A 5 10.592 4.601 3.384 1.00 1.00 H new ATOM 0 HE ARG A 5 8.936 4.761 5.545 1.00 1.00 H new ATOM 0 HH11 ARG A 5 12.442 4.353 5.211 1.00 1.00 H new ATOM 0 HH12 ARG A 5 12.762 4.881 6.867 1.00 1.00 H new ATOM 0 HH21 ARG A 5 9.334 5.256 7.675 1.00 1.00 H new ATOM 0 HH22 ARG A 5 10.992 5.394 8.268 1.00 1.00 H new ATOM 83 N CYS A 6 6.727 1.046 1.442 1.00 1.00 N ATOM 84 CA CYS A 6 6.588 0.217 0.269 1.00 1.00 C ATOM 85 C CYS A 6 7.920 -0.022 -0.421 1.00 1.00 C ATOM 86 O CYS A 6 8.743 0.881 -0.537 1.00 1.00 O ATOM 87 CB CYS A 6 5.602 0.886 -0.706 1.00 1.00 C ATOM 88 SG CYS A 6 6.180 2.035 -1.992 1.00 1.00 S ATOM 0 H CYS A 6 6.473 2.020 1.278 1.00 1.00 H new ATOM 0 HA CYS A 6 6.208 -0.755 0.583 1.00 1.00 H new ATOM 0 HB2 CYS A 6 5.064 0.085 -1.213 1.00 1.00 H new ATOM 0 HB3 CYS A 6 4.874 1.426 -0.101 1.00 1.00 H new ATOM 93 N THR A 7 8.137 -1.239 -0.896 1.00 1.00 N ATOM 94 CA THR A 7 9.287 -1.567 -1.728 1.00 1.00 C ATOM 95 C THR A 7 8.912 -1.209 -3.184 1.00 1.00 C ATOM 96 O THR A 7 9.779 -0.953 -4.020 1.00 1.00 O ATOM 97 CB THR A 7 9.628 -3.046 -1.508 1.00 1.00 C ATOM 98 OG1 THR A 7 9.991 -3.220 -0.153 1.00 1.00 O ATOM 99 CG2 THR A 7 10.781 -3.551 -2.377 1.00 1.00 C ATOM 0 H THR A 7 7.519 -2.030 -0.715 1.00 1.00 H new ATOM 0 HA THR A 7 10.185 -1.004 -1.476 1.00 1.00 H new ATOM 0 HB THR A 7 8.743 -3.620 -1.785 1.00 1.00 H new ATOM 0 HG1 THR A 7 10.211 -4.161 0.008 1.00 1.00 H new ATOM 0 HG21 THR A 7 10.963 -4.605 -2.164 1.00 1.00 H new ATOM 0 HG22 THR A 7 10.523 -3.432 -3.429 1.00 1.00 H new ATOM 0 HG23 THR A 7 11.681 -2.976 -2.158 1.00 1.00 H new ATOM 107 N GLY A 8 7.614 -1.103 -3.483 1.00 1.00 N ATOM 108 CA GLY A 8 7.028 -0.648 -4.730 1.00 1.00 C ATOM 109 C GLY A 8 5.512 -0.627 -4.566 1.00 1.00 C ATOM 110 O GLY A 8 4.994 -1.040 -3.529 1.00 1.00 O ATOM 0 H GLY A 8 6.898 -1.354 -2.802 1.00 1.00 H new ATOM 0 HA2 GLY A 8 7.397 0.346 -4.982 1.00 1.00 H new ATOM 0 HA3 GLY A 8 7.313 -1.310 -5.547 1.00 1.00 H new ATOM 114 N THR A 9 4.769 -0.157 -5.563 1.00 1.00 N ATOM 115 CA THR A 9 3.325 0.040 -5.418 1.00 1.00 C ATOM 116 C THR A 9 2.550 -1.273 -5.209 1.00 1.00 C ATOM 117 O THR A 9 1.539 -1.263 -4.497 1.00 1.00 O ATOM 118 CB THR A 9 2.825 0.938 -6.562 1.00 1.00 C ATOM 119 OG1 THR A 9 3.622 2.109 -6.569 1.00 1.00 O ATOM 120 CG2 THR A 9 1.379 1.406 -6.391 1.00 1.00 C ATOM 0 H THR A 9 5.139 0.095 -6.480 1.00 1.00 H new ATOM 0 HA THR A 9 3.118 0.571 -4.489 1.00 1.00 H new ATOM 0 HB THR A 9 2.887 0.348 -7.476 1.00 1.00 H new ATOM 0 HG1 THR A 9 3.928 2.302 -5.658 1.00 1.00 H new ATOM 0 HG21 THR A 9 1.098 2.034 -7.236 1.00 1.00 H new ATOM 0 HG22 THR A 9 0.719 0.540 -6.347 1.00 1.00 H new ATOM 0 HG23 THR A 9 1.288 1.978 -5.467 1.00 1.00 H new ATOM 128 N LYS A 10 3.013 -2.424 -5.721 1.00 1.00 N ATOM 129 CA LYS A 10 2.354 -3.691 -5.391 1.00 1.00 C ATOM 130 C LYS A 10 2.538 -4.028 -3.913 1.00 1.00 C ATOM 131 O LYS A 10 1.621 -4.581 -3.313 1.00 1.00 O ATOM 132 CB LYS A 10 2.812 -4.854 -6.278 1.00 1.00 C ATOM 133 CG LYS A 10 2.251 -4.716 -7.706 1.00 1.00 C ATOM 134 CD LYS A 10 2.615 -5.904 -8.603 1.00 1.00 C ATOM 135 CE LYS A 10 2.005 -7.223 -8.103 1.00 1.00 C ATOM 136 NZ LYS A 10 2.465 -8.375 -8.901 1.00 1.00 N ATOM 0 H LYS A 10 3.816 -2.502 -6.345 1.00 1.00 H new ATOM 0 HA LYS A 10 1.292 -3.550 -5.591 1.00 1.00 H new ATOM 0 HB2 LYS A 10 3.901 -4.882 -6.313 1.00 1.00 H new ATOM 0 HB3 LYS A 10 2.483 -5.798 -5.844 1.00 1.00 H new ATOM 0 HG2 LYS A 10 1.166 -4.622 -7.658 1.00 1.00 H new ATOM 0 HG3 LYS A 10 2.631 -3.798 -8.154 1.00 1.00 H new ATOM 0 HD2 LYS A 10 2.270 -5.709 -9.618 1.00 1.00 H new ATOM 0 HD3 LYS A 10 3.700 -6.003 -8.649 1.00 1.00 H new ATOM 0 HE2 LYS A 10 2.273 -7.374 -7.057 1.00 1.00 H new ATOM 0 HE3 LYS A 10 0.918 -7.161 -8.147 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 2.032 -9.247 -8.534 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 2.187 -8.242 -9.894 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 3.500 -8.449 -8.838 1.00 1.00 H new ATOM 150 N ASP A 11 3.648 -3.618 -3.297 1.00 1.00 N ATOM 151 CA ASP A 11 3.930 -3.845 -1.879 1.00 1.00 C ATOM 152 C ASP A 11 2.888 -3.174 -0.974 1.00 1.00 C ATOM 153 O ASP A 11 2.784 -3.505 0.206 1.00 1.00 O ATOM 154 CB ASP A 11 5.343 -3.351 -1.554 1.00 1.00 C ATOM 155 CG ASP A 11 5.923 -3.966 -0.289 1.00 1.00 C ATOM 156 OD1 ASP A 11 5.802 -5.197 -0.090 1.00 1.00 O ATOM 157 OD2 ASP A 11 6.649 -3.237 0.415 1.00 1.00 O ATOM 0 H ASP A 11 4.390 -3.110 -3.779 1.00 1.00 H new ATOM 0 HA ASP A 11 3.871 -4.916 -1.684 1.00 1.00 H new ATOM 0 HB2 ASP A 11 6.001 -3.577 -2.393 1.00 1.00 H new ATOM 0 HB3 ASP A 11 5.325 -2.266 -1.446 1.00 1.00 H new ATOM 162 N CYS A 12 2.133 -2.208 -1.509 1.00 1.00 N ATOM 163 CA CYS A 12 0.998 -1.589 -0.840 1.00 1.00 C ATOM 164 C CYS A 12 -0.270 -2.353 -1.193 1.00 1.00 C ATOM 165 O CYS A 12 -1.082 -2.644 -0.320 1.00 1.00 O ATOM 166 CB CYS A 12 0.837 -0.131 -1.270 1.00 1.00 C ATOM 167 SG CYS A 12 2.293 0.879 -0.966 1.00 1.00 S ATOM 0 H CYS A 12 2.303 -1.831 -2.441 1.00 1.00 H new ATOM 0 HA CYS A 12 1.174 -1.618 0.235 1.00 1.00 H new ATOM 0 HB2 CYS A 12 0.600 -0.099 -2.333 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -0.012 0.303 -0.741 1.00 1.00 H new ATOM 172 N TYR A 13 -0.459 -2.648 -2.483 1.00 1.00 N ATOM 173 CA TYR A 13 -1.676 -3.255 -2.997 1.00 1.00 C ATOM 174 C TYR A 13 -1.945 -4.654 -2.450 1.00 1.00 C ATOM 175 O TYR A 13 -3.115 -5.036 -2.415 1.00 1.00 O ATOM 176 CB TYR A 13 -1.661 -3.266 -4.530 1.00 1.00 C ATOM 177 CG TYR A 13 -2.365 -2.075 -5.136 1.00 1.00 C ATOM 178 CD1 TYR A 13 -3.746 -1.937 -4.929 1.00 1.00 C ATOM 179 CD2 TYR A 13 -1.671 -1.121 -5.903 1.00 1.00 C ATOM 180 CE1 TYR A 13 -4.438 -0.866 -5.503 1.00 1.00 C ATOM 181 CE2 TYR A 13 -2.359 -0.025 -6.461 1.00 1.00 C ATOM 182 CZ TYR A 13 -3.754 0.100 -6.260 1.00 1.00 C ATOM 183 OH TYR A 13 -4.467 1.151 -6.742 1.00 1.00 O ATOM 0 H TYR A 13 0.241 -2.467 -3.202 1.00 1.00 H new ATOM 0 HA TYR A 13 -2.499 -2.634 -2.644 1.00 1.00 H new ATOM 0 HB2 TYR A 13 -0.628 -3.286 -4.878 1.00 1.00 H new ATOM 0 HB3 TYR A 13 -2.135 -4.181 -4.886 1.00 1.00 H new ATOM 0 HD1 TYR A 13 -4.275 -2.659 -4.325 1.00 1.00 H new ATOM 0 HD2 TYR A 13 -0.609 -1.229 -6.064 1.00 1.00 H new ATOM 0 HE1 TYR A 13 -5.506 -0.781 -5.363 1.00 1.00 H new ATOM 0 HE2 TYR A 13 -1.825 0.715 -7.038 1.00 1.00 H new ATOM 0 HH TYR A 13 -3.873 1.745 -7.247 1.00 1.00 H new ATOM 193 N ILE A 14 -0.929 -5.429 -2.055 1.00 1.00 N ATOM 194 CA ILE A 14 -1.157 -6.707 -1.380 1.00 1.00 C ATOM 195 C ILE A 14 -1.794 -6.392 -0.011 1.00 1.00 C ATOM 196 O ILE A 14 -2.981 -6.685 0.162 1.00 1.00 O ATOM 197 CB ILE A 14 0.107 -7.615 -1.365 1.00 1.00 C ATOM 198 CG1 ILE A 14 0.315 -8.358 -2.710 1.00 1.00 C ATOM 199 CG2 ILE A 14 0.003 -8.715 -0.293 1.00 1.00 C ATOM 200 CD1 ILE A 14 0.894 -7.506 -3.840 1.00 1.00 C ATOM 0 H ILE A 14 0.054 -5.193 -2.191 1.00 1.00 H new ATOM 0 HA ILE A 14 -1.859 -7.332 -1.931 1.00 1.00 H new ATOM 0 HB ILE A 14 0.936 -6.936 -1.164 1.00 1.00 H new ATOM 0 HG12 ILE A 14 0.978 -9.206 -2.540 1.00 1.00 H new ATOM 0 HG13 ILE A 14 -0.643 -8.763 -3.036 1.00 1.00 H new ATOM 0 HG21 ILE A 14 0.904 -9.329 -0.313 1.00 1.00 H new ATOM 0 HG22 ILE A 14 -0.102 -8.256 0.690 1.00 1.00 H new ATOM 0 HG23 ILE A 14 -0.866 -9.340 -0.496 1.00 1.00 H new ATOM 0 HD11 ILE A 14 1.001 -8.116 -4.737 1.00 1.00 H new ATOM 0 HD12 ILE A 14 0.224 -6.672 -4.047 1.00 1.00 H new ATOM 0 HD13 ILE A 14 1.870 -7.122 -3.543 1.00 1.00 H new ATOM 212 N PRO A 15 -1.092 -5.771 0.956 1.00 1.00 N ATOM 213 CA PRO A 15 -1.634 -5.584 2.294 1.00 1.00 C ATOM 214 C PRO A 15 -2.888 -4.709 2.319 1.00 1.00 C ATOM 215 O PRO A 15 -3.837 -5.066 3.008 1.00 1.00 O ATOM 216 CB PRO A 15 -0.501 -5.032 3.155 1.00 1.00 C ATOM 217 CG PRO A 15 0.507 -4.485 2.148 1.00 1.00 C ATOM 218 CD PRO A 15 0.306 -5.369 0.927 1.00 1.00 C ATOM 0 HA PRO A 15 -1.982 -6.536 2.694 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -0.856 -4.250 3.826 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -0.059 -5.810 3.777 1.00 1.00 H new ATOM 0 HG2 PRO A 15 0.317 -3.436 1.920 1.00 1.00 H new ATOM 0 HG3 PRO A 15 1.527 -4.549 2.526 1.00 1.00 H new ATOM 0 HD2 PRO A 15 0.539 -4.828 0.010 1.00 1.00 H new ATOM 0 HD3 PRO A 15 0.964 -6.238 0.960 1.00 1.00 H new ATOM 226 N CYS A 16 -2.968 -3.617 1.550 1.00 1.00 N ATOM 227 CA CYS A 16 -4.192 -2.820 1.498 1.00 1.00 C ATOM 228 C CYS A 16 -5.375 -3.688 1.062 1.00 1.00 C ATOM 229 O CYS A 16 -6.416 -3.644 1.706 1.00 1.00 O ATOM 230 CB CYS A 16 -4.058 -1.635 0.544 1.00 1.00 C ATOM 231 SG CYS A 16 -3.027 -0.243 1.079 1.00 1.00 S ATOM 0 H CYS A 16 -2.209 -3.271 0.963 1.00 1.00 H new ATOM 0 HA CYS A 16 -4.367 -2.433 2.502 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -3.659 -2.006 -0.400 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -5.058 -1.254 0.339 1.00 1.00 H new ATOM 236 N ARG A 17 -5.235 -4.499 0.005 1.00 1.00 N ATOM 237 CA ARG A 17 -6.291 -5.433 -0.387 1.00 1.00 C ATOM 238 C ARG A 17 -6.514 -6.469 0.710 1.00 1.00 C ATOM 239 O ARG A 17 -7.656 -6.864 0.922 1.00 1.00 O ATOM 240 CB ARG A 17 -5.921 -6.075 -1.732 1.00 1.00 C ATOM 241 CG ARG A 17 -6.922 -7.091 -2.311 1.00 1.00 C ATOM 242 CD ARG A 17 -6.481 -8.549 -2.112 1.00 1.00 C ATOM 243 NE ARG A 17 -6.983 -9.118 -0.856 1.00 1.00 N ATOM 244 CZ ARG A 17 -6.826 -10.388 -0.476 1.00 1.00 C ATOM 245 NH1 ARG A 17 -6.009 -11.212 -1.124 1.00 1.00 N ATOM 246 NH2 ARG A 17 -7.494 -10.827 0.576 1.00 1.00 N ATOM 0 H ARG A 17 -4.406 -4.525 -0.588 1.00 1.00 H new ATOM 0 HA ARG A 17 -7.234 -4.903 -0.516 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -5.783 -5.278 -2.463 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -4.958 -6.573 -1.618 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -7.894 -6.944 -1.840 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -7.051 -6.899 -3.376 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -6.837 -9.151 -2.948 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -5.392 -8.601 -2.122 1.00 1.00 H new ATOM 0 HE ARG A 17 -7.490 -8.496 -0.226 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -5.484 -10.878 -1.932 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -5.907 -12.178 -0.813 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -8.117 -10.199 1.083 1.00 1.00 H new ATOM 0 HH22 ARG A 17 -7.387 -11.794 0.881 1.00 1.00 H new ATOM 260 N TYR A 18 -5.465 -6.930 1.390 1.00 1.00 N ATOM 261 CA TYR A 18 -5.590 -7.910 2.463 1.00 1.00 C ATOM 262 C TYR A 18 -6.302 -7.339 3.702 1.00 1.00 C ATOM 263 O TYR A 18 -6.909 -8.114 4.443 1.00 1.00 O ATOM 264 CB TYR A 18 -4.202 -8.467 2.811 1.00 1.00 C ATOM 265 CG TYR A 18 -4.225 -9.823 3.487 1.00 1.00 C ATOM 266 CD1 TYR A 18 -4.412 -10.988 2.717 1.00 1.00 C ATOM 267 CD2 TYR A 18 -4.040 -9.927 4.878 1.00 1.00 C ATOM 268 CE1 TYR A 18 -4.415 -12.253 3.333 1.00 1.00 C ATOM 269 CE2 TYR A 18 -4.046 -11.188 5.501 1.00 1.00 C ATOM 270 CZ TYR A 18 -4.232 -12.357 4.731 1.00 1.00 C ATOM 271 OH TYR A 18 -4.212 -13.588 5.308 1.00 1.00 O ATOM 0 H TYR A 18 -4.506 -6.633 1.211 1.00 1.00 H new ATOM 0 HA TYR A 18 -6.221 -8.725 2.108 1.00 1.00 H new ATOM 0 HB2 TYR A 18 -3.613 -8.540 1.897 1.00 1.00 H new ATOM 0 HB3 TYR A 18 -3.692 -7.758 3.463 1.00 1.00 H new ATOM 0 HD1 TYR A 18 -4.554 -10.910 1.649 1.00 1.00 H new ATOM 0 HD2 TYR A 18 -3.893 -9.035 5.469 1.00 1.00 H new ATOM 0 HE1 TYR A 18 -4.557 -13.143 2.739 1.00 1.00 H new ATOM 0 HE2 TYR A 18 -3.908 -11.262 6.570 1.00 1.00 H new ATOM 0 HH TYR A 18 -4.077 -13.494 6.274 1.00 1.00 H new ATOM 281 N ILE A 19 -6.254 -6.025 3.949 1.00 1.00 N ATOM 282 CA ILE A 19 -7.007 -5.366 5.016 1.00 1.00 C ATOM 283 C ILE A 19 -8.358 -4.909 4.451 1.00 1.00 C ATOM 284 O ILE A 19 -9.376 -5.545 4.726 1.00 1.00 O ATOM 285 CB ILE A 19 -6.175 -4.249 5.709 1.00 1.00 C ATOM 286 CG1 ILE A 19 -5.110 -4.820 6.680 1.00 1.00 C ATOM 287 CG2 ILE A 19 -7.062 -3.330 6.577 1.00 1.00 C ATOM 288 CD1 ILE A 19 -3.852 -5.399 6.035 1.00 1.00 C ATOM 0 H ILE A 19 -5.681 -5.382 3.403 1.00 1.00 H new ATOM 0 HA ILE A 19 -7.216 -6.067 5.824 1.00 1.00 H new ATOM 0 HB ILE A 19 -5.708 -3.706 4.887 1.00 1.00 H new ATOM 0 HG12 ILE A 19 -4.810 -4.027 7.365 1.00 1.00 H new ATOM 0 HG13 ILE A 19 -5.577 -5.600 7.281 1.00 1.00 H new ATOM 0 HG21 ILE A 19 -6.444 -2.563 7.044 1.00 1.00 H new ATOM 0 HG22 ILE A 19 -7.817 -2.856 5.950 1.00 1.00 H new ATOM 0 HG23 ILE A 19 -7.552 -3.922 7.350 1.00 1.00 H new ATOM 0 HD11 ILE A 19 -3.182 -5.767 6.811 1.00 1.00 H new ATOM 0 HD12 ILE A 19 -4.127 -6.221 5.374 1.00 1.00 H new ATOM 0 HD13 ILE A 19 -3.348 -4.623 5.459 1.00 1.00 H new ATOM 300 N THR A 20 -8.386 -3.834 3.663 1.00 1.00 N ATOM 301 CA THR A 20 -9.573 -3.150 3.150 1.00 1.00 C ATOM 302 C THR A 20 -10.471 -4.036 2.276 1.00 1.00 C ATOM 303 O THR A 20 -11.648 -3.713 2.107 1.00 1.00 O ATOM 304 CB THR A 20 -9.091 -1.890 2.395 1.00 1.00 C ATOM 305 OG1 THR A 20 -8.392 -1.043 3.292 1.00 1.00 O ATOM 306 CG2 THR A 20 -10.200 -1.071 1.730 1.00 1.00 C ATOM 0 H THR A 20 -7.525 -3.389 3.346 1.00 1.00 H new ATOM 0 HA THR A 20 -10.212 -2.877 3.990 1.00 1.00 H new ATOM 0 HB THR A 20 -8.455 -2.261 1.591 1.00 1.00 H new ATOM 0 HG1 THR A 20 -8.084 -0.244 2.815 1.00 1.00 H new ATOM 0 HG21 THR A 20 -9.763 -0.209 1.226 1.00 1.00 H new ATOM 0 HG22 THR A 20 -10.723 -1.691 1.001 1.00 1.00 H new ATOM 0 HG23 THR A 20 -10.905 -0.730 2.488 1.00 1.00 H new ATOM 314 N GLY A 21 -9.962 -5.127 1.697 1.00 1.00 N ATOM 315 CA GLY A 21 -10.713 -5.978 0.783 1.00 1.00 C ATOM 316 C GLY A 21 -10.804 -5.345 -0.604 1.00 1.00 C ATOM 317 O GLY A 21 -10.455 -5.985 -1.600 1.00 1.00 O ATOM 0 H GLY A 21 -9.005 -5.444 1.855 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -10.232 -6.954 0.711 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -11.715 -6.145 1.177 1.00 1.00 H new ATOM 321 N CYS A 22 -11.254 -4.093 -0.679 1.00 1.00 N ATOM 322 CA CYS A 22 -11.298 -3.292 -1.892 1.00 1.00 C ATOM 323 C CYS A 22 -9.873 -2.864 -2.269 1.00 1.00 C ATOM 324 O CYS A 22 -9.065 -2.497 -1.413 1.00 1.00 O ATOM 325 CB CYS A 22 -12.226 -2.095 -1.674 1.00 1.00 C ATOM 326 SG CYS A 22 -13.808 -2.514 -0.890 1.00 1.00 S ATOM 0 H CYS A 22 -11.610 -3.594 0.136 1.00 1.00 H new ATOM 0 HA CYS A 22 -11.699 -3.872 -2.723 1.00 1.00 H new ATOM 0 HB2 CYS A 22 -11.711 -1.358 -1.057 1.00 1.00 H new ATOM 0 HB3 CYS A 22 -12.424 -1.623 -2.636 1.00 1.00 H new ATOM 0 HG CYS A 22 -14.520 -1.436 -0.747 1.00 1.00 H new ATOM 331 N PHE A 23 -9.553 -2.938 -3.558 1.00 1.00 N ATOM 332 CA PHE A 23 -8.230 -2.727 -4.126 1.00 1.00 C ATOM 333 C PHE A 23 -8.026 -1.255 -4.518 1.00 1.00 C ATOM 334 O PHE A 23 -8.342 -0.888 -5.650 1.00 1.00 O ATOM 335 CB PHE A 23 -8.116 -3.686 -5.327 1.00 1.00 C ATOM 336 CG PHE A 23 -6.752 -3.783 -5.977 1.00 1.00 C ATOM 337 CD1 PHE A 23 -5.843 -4.756 -5.529 1.00 1.00 C ATOM 338 CD2 PHE A 23 -6.406 -2.956 -7.063 1.00 1.00 C ATOM 339 CE1 PHE A 23 -4.594 -4.894 -6.151 1.00 1.00 C ATOM 340 CE2 PHE A 23 -5.160 -3.107 -7.696 1.00 1.00 C ATOM 341 CZ PHE A 23 -4.255 -4.079 -7.237 1.00 1.00 C ATOM 0 H PHE A 23 -10.249 -3.159 -4.270 1.00 1.00 H new ATOM 0 HA PHE A 23 -7.442 -2.941 -3.404 1.00 1.00 H new ATOM 0 HB2 PHE A 23 -8.411 -4.683 -4.999 1.00 1.00 H new ATOM 0 HB3 PHE A 23 -8.835 -3.374 -6.084 1.00 1.00 H new ATOM 0 HD1 PHE A 23 -6.107 -5.400 -4.703 1.00 1.00 H new ATOM 0 HD2 PHE A 23 -7.099 -2.204 -7.410 1.00 1.00 H new ATOM 0 HE1 PHE A 23 -3.892 -5.631 -5.791 1.00 1.00 H new ATOM 0 HE2 PHE A 23 -4.899 -2.477 -8.534 1.00 1.00 H new ATOM 0 HZ PHE A 23 -3.298 -4.197 -7.722 1.00 1.00 H new ATOM 351 N ASN A 24 -7.503 -0.392 -3.637 1.00 1.00 N ATOM 352 CA ASN A 24 -7.175 0.997 -4.007 1.00 1.00 C ATOM 353 C ASN A 24 -6.028 1.505 -3.126 1.00 1.00 C ATOM 354 O ASN A 24 -6.203 1.658 -1.909 1.00 1.00 O ATOM 355 CB ASN A 24 -8.436 1.866 -3.898 1.00 1.00 C ATOM 356 CG ASN A 24 -8.478 2.992 -4.918 1.00 1.00 C ATOM 357 OD1 ASN A 24 -8.012 2.857 -6.046 1.00 1.00 O ATOM 358 ND2 ASN A 24 -9.108 4.095 -4.578 1.00 1.00 N ATOM 0 H ASN A 24 -7.297 -0.627 -2.666 1.00 1.00 H new ATOM 0 HA ASN A 24 -6.834 1.049 -5.041 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -9.316 1.236 -4.026 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -8.491 2.290 -2.896 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -9.214 4.851 -5.255 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -9.491 4.195 -3.638 1.00 1.00 H new ATOM 365 N SER A 25 -4.824 1.696 -3.682 1.00 1.00 N ATOM 366 CA SER A 25 -3.618 2.020 -2.905 1.00 1.00 C ATOM 367 C SER A 25 -2.591 2.856 -3.674 1.00 1.00 C ATOM 368 O SER A 25 -2.641 2.930 -4.902 1.00 1.00 O ATOM 369 CB SER A 25 -2.953 0.704 -2.475 1.00 1.00 C ATOM 370 OG SER A 25 -3.922 -0.238 -2.060 1.00 1.00 O ATOM 0 H SER A 25 -4.658 1.630 -4.686 1.00 1.00 H new ATOM 0 HA SER A 25 -3.939 2.622 -2.055 1.00 1.00 H new ATOM 0 HB2 SER A 25 -2.375 0.296 -3.304 1.00 1.00 H new ATOM 0 HB3 SER A 25 -2.253 0.894 -1.661 1.00 1.00 H new ATOM 0 HG SER A 25 -4.066 -0.895 -2.773 1.00 1.00 H new ATOM 376 N ARG A 26 -1.636 3.479 -2.973 1.00 1.00 N ATOM 377 CA ARG A 26 -0.673 4.413 -3.556 1.00 1.00 C ATOM 378 C ARG A 26 0.572 4.511 -2.667 1.00 1.00 C ATOM 379 O ARG A 26 0.423 4.541 -1.445 1.00 1.00 O ATOM 380 CB ARG A 26 -1.361 5.807 -3.634 1.00 1.00 C ATOM 381 CG ARG A 26 -1.204 6.519 -4.984 1.00 1.00 C ATOM 382 CD ARG A 26 0.210 7.067 -5.208 1.00 1.00 C ATOM 383 NE ARG A 26 0.622 6.924 -6.613 1.00 1.00 N ATOM 384 CZ ARG A 26 1.659 6.227 -7.093 1.00 1.00 C ATOM 385 NH1 ARG A 26 2.606 5.767 -6.282 1.00 1.00 N ATOM 386 NH2 ARG A 26 1.735 5.987 -8.396 1.00 1.00 N ATOM 0 H ARG A 26 -1.511 3.344 -1.970 1.00 1.00 H new ATOM 0 HA ARG A 26 -0.366 4.071 -4.544 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -2.423 5.686 -3.423 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -0.951 6.445 -2.851 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -1.450 5.824 -5.787 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -1.920 7.339 -5.042 1.00 1.00 H new ATOM 0 HD2 ARG A 26 0.245 8.118 -4.922 1.00 1.00 H new ATOM 0 HD3 ARG A 26 0.913 6.538 -4.565 1.00 1.00 H new ATOM 0 HE ARG A 26 0.051 7.413 -7.302 1.00 1.00 H new ATOM 0 HH11 ARG A 26 2.549 5.944 -5.279 1.00 1.00 H new ATOM 0 HH12 ARG A 26 3.390 5.237 -6.663 1.00 1.00 H new ATOM 0 HH21 ARG A 26 1.007 6.333 -9.022 1.00 1.00 H new ATOM 0 HH22 ARG A 26 2.521 5.457 -8.772 1.00 1.00 H new ATOM 400 N CYS A 27 1.781 4.494 -3.240 1.00 1.00 N ATOM 401 CA CYS A 27 2.997 4.759 -2.464 1.00 1.00 C ATOM 402 C CYS A 27 3.142 6.280 -2.524 1.00 1.00 C ATOM 403 O CYS A 27 3.087 6.828 -3.629 1.00 1.00 O ATOM 404 CB CYS A 27 4.281 4.182 -3.078 1.00 1.00 C ATOM 405 SG CYS A 27 4.490 2.393 -3.079 1.00 1.00 S ATOM 0 H CYS A 27 1.943 4.301 -4.229 1.00 1.00 H new ATOM 0 HA CYS A 27 2.893 4.311 -1.476 1.00 1.00 H new ATOM 0 HB2 CYS A 27 4.340 4.525 -4.111 1.00 1.00 H new ATOM 0 HB3 CYS A 27 5.129 4.617 -2.548 1.00 1.00 H new ATOM 410 N ILE A 28 3.337 6.965 -1.405 1.00 1.00 N ATOM 411 CA ILE A 28 3.632 8.394 -1.353 1.00 1.00 C ATOM 412 C ILE A 28 4.720 8.545 -0.296 1.00 1.00 C ATOM 413 O ILE A 28 4.622 7.941 0.770 1.00 1.00 O ATOM 414 CB ILE A 28 2.348 9.217 -1.092 1.00 1.00 C ATOM 415 CG1 ILE A 28 2.627 10.731 -1.007 1.00 1.00 C ATOM 416 CG2 ILE A 28 1.609 8.766 0.179 1.00 1.00 C ATOM 417 CD1 ILE A 28 3.119 11.350 -2.319 1.00 1.00 C ATOM 0 H ILE A 28 3.294 6.532 -0.483 1.00 1.00 H new ATOM 0 HA ILE A 28 3.997 8.792 -2.300 1.00 1.00 H new ATOM 0 HB ILE A 28 1.707 9.028 -1.953 1.00 1.00 H new ATOM 0 HG12 ILE A 28 1.715 11.241 -0.696 1.00 1.00 H new ATOM 0 HG13 ILE A 28 3.372 10.910 -0.231 1.00 1.00 H new ATOM 0 HG21 ILE A 28 0.716 9.375 0.316 1.00 1.00 H new ATOM 0 HG22 ILE A 28 1.322 7.719 0.081 1.00 1.00 H new ATOM 0 HG23 ILE A 28 2.264 8.884 1.042 1.00 1.00 H new ATOM 0 HD11 ILE A 28 3.292 12.417 -2.176 1.00 1.00 H new ATOM 0 HD12 ILE A 28 4.049 10.869 -2.622 1.00 1.00 H new ATOM 0 HD13 ILE A 28 2.366 11.206 -3.094 1.00 1.00 H new ATOM 429 N ASN A 29 5.783 9.298 -0.590 1.00 1.00 N ATOM 430 CA ASN A 29 6.969 9.394 0.270 1.00 1.00 C ATOM 431 C ASN A 29 7.529 7.993 0.579 1.00 1.00 C ATOM 432 O ASN A 29 8.062 7.731 1.654 1.00 1.00 O ATOM 433 CB ASN A 29 6.673 10.194 1.552 1.00 1.00 C ATOM 434 CG ASN A 29 7.970 10.676 2.181 1.00 1.00 C ATOM 435 OD1 ASN A 29 8.823 11.217 1.483 1.00 1.00 O ATOM 436 ND2 ASN A 29 8.149 10.549 3.478 1.00 1.00 N ATOM 0 H ASN A 29 5.847 9.863 -1.437 1.00 1.00 H new ATOM 0 HA ASN A 29 7.738 9.945 -0.271 1.00 1.00 H new ATOM 0 HB2 ASN A 29 6.035 11.046 1.318 1.00 1.00 H new ATOM 0 HB3 ASN A 29 6.126 9.571 2.260 1.00 1.00 H new ATOM 0 HD21 ASN A 29 9.002 10.901 3.912 1.00 1.00 H new ATOM 0 HD22 ASN A 29 7.435 10.098 4.050 1.00 1.00 H new ATOM 443 N LYS A 30 7.359 7.064 -0.369 1.00 1.00 N ATOM 444 CA LYS A 30 7.651 5.637 -0.273 1.00 1.00 C ATOM 445 C LYS A 30 6.861 4.937 0.841 1.00 1.00 C ATOM 446 O LYS A 30 7.085 3.758 1.090 1.00 1.00 O ATOM 447 CB LYS A 30 9.169 5.372 -0.209 1.00 1.00 C ATOM 448 CG LYS A 30 9.505 4.116 -1.028 1.00 1.00 C ATOM 449 CD LYS A 30 10.880 3.541 -0.689 1.00 1.00 C ATOM 450 CE LYS A 30 11.179 2.374 -1.630 1.00 1.00 C ATOM 451 NZ LYS A 30 12.245 1.497 -1.112 1.00 1.00 N ATOM 0 H LYS A 30 6.987 7.312 -1.286 1.00 1.00 H new ATOM 0 HA LYS A 30 7.297 5.177 -1.196 1.00 1.00 H new ATOM 0 HB2 LYS A 30 9.716 6.231 -0.599 1.00 1.00 H new ATOM 0 HB3 LYS A 30 9.482 5.239 0.826 1.00 1.00 H new ATOM 0 HG2 LYS A 30 8.744 3.356 -0.849 1.00 1.00 H new ATOM 0 HG3 LYS A 30 9.469 4.359 -2.090 1.00 1.00 H new ATOM 0 HD2 LYS A 30 11.645 4.311 -0.790 1.00 1.00 H new ATOM 0 HD3 LYS A 30 10.902 3.204 0.347 1.00 1.00 H new ATOM 0 HE2 LYS A 30 10.271 1.789 -1.780 1.00 1.00 H new ATOM 0 HE3 LYS A 30 11.473 2.762 -2.605 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 12.413 0.721 -1.783 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 13.120 2.047 -0.993 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 11.956 1.104 -0.194 1.00 1.00 H new ATOM 465 N SER A 31 5.890 5.586 1.476 1.00 1.00 N ATOM 466 CA SER A 31 5.022 4.996 2.478 1.00 1.00 C ATOM 467 C SER A 31 3.720 4.619 1.772 1.00 1.00 C ATOM 468 O SER A 31 3.344 5.233 0.770 1.00 1.00 O ATOM 469 CB SER A 31 4.831 6.019 3.603 1.00 1.00 C ATOM 470 OG SER A 31 4.230 5.438 4.747 1.00 1.00 O ATOM 0 H SER A 31 5.683 6.569 1.298 1.00 1.00 H new ATOM 0 HA SER A 31 5.434 4.095 2.933 1.00 1.00 H new ATOM 0 HB2 SER A 31 5.797 6.443 3.876 1.00 1.00 H new ATOM 0 HB3 SER A 31 4.211 6.841 3.245 1.00 1.00 H new ATOM 0 HG SER A 31 4.431 4.479 4.770 1.00 1.00 H new ATOM 476 N CYS A 32 3.061 3.554 2.233 1.00 1.00 N ATOM 477 CA CYS A 32 1.845 3.092 1.586 1.00 1.00 C ATOM 478 C CYS A 32 0.638 3.821 2.137 1.00 1.00 C ATOM 479 O CYS A 32 0.466 3.938 3.354 1.00 1.00 O ATOM 480 CB CYS A 32 1.606 1.600 1.814 1.00 1.00 C ATOM 481 SG CYS A 32 2.739 0.489 0.983 1.00 1.00 S ATOM 0 H CYS A 32 3.349 3.005 3.043 1.00 1.00 H new ATOM 0 HA CYS A 32 1.975 3.288 0.522 1.00 1.00 H new ATOM 0 HB2 CYS A 32 1.655 1.404 2.885 1.00 1.00 H new ATOM 0 HB3 CYS A 32 0.592 1.361 1.492 1.00 1.00 H new ATOM 486 N LYS A 33 -0.247 4.210 1.231 1.00 1.00 N ATOM 487 CA LYS A 33 -1.540 4.777 1.538 1.00 1.00 C ATOM 488 C LYS A 33 -2.561 3.885 0.867 1.00 1.00 C ATOM 489 O LYS A 33 -2.414 3.547 -0.311 1.00 1.00 O ATOM 490 CB LYS A 33 -1.650 6.218 1.012 1.00 1.00 C ATOM 491 CG LYS A 33 -0.944 7.261 1.890 1.00 1.00 C ATOM 492 CD LYS A 33 -1.549 7.350 3.295 1.00 1.00 C ATOM 493 CE LYS A 33 -1.019 8.587 4.029 1.00 1.00 C ATOM 494 NZ LYS A 33 -1.654 8.751 5.351 1.00 1.00 N ATOM 0 H LYS A 33 -0.073 4.134 0.229 1.00 1.00 H new ATOM 0 HA LYS A 33 -1.700 4.826 2.615 1.00 1.00 H new ATOM 0 HB2 LYS A 33 -1.229 6.260 0.007 1.00 1.00 H new ATOM 0 HB3 LYS A 33 -2.704 6.483 0.928 1.00 1.00 H new ATOM 0 HG2 LYS A 33 0.114 7.009 1.968 1.00 1.00 H new ATOM 0 HG3 LYS A 33 -1.005 8.237 1.409 1.00 1.00 H new ATOM 0 HD2 LYS A 33 -2.636 7.398 3.227 1.00 1.00 H new ATOM 0 HD3 LYS A 33 -1.304 6.451 3.861 1.00 1.00 H new ATOM 0 HE2 LYS A 33 0.061 8.502 4.152 1.00 1.00 H new ATOM 0 HE3 LYS A 33 -1.202 9.475 3.424 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 -1.271 9.598 5.818 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 -2.682 8.857 5.232 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 -1.458 7.914 5.937 1.00 1.00 H new ATOM 508 N CYS A 34 -3.587 3.499 1.611 1.00 1.00 N ATOM 509 CA CYS A 34 -4.724 2.782 1.062 1.00 1.00 C ATOM 510 C CYS A 34 -5.768 3.891 0.861 1.00 1.00 C ATOM 511 O CYS A 34 -5.747 4.894 1.589 1.00 1.00 O ATOM 512 CB CYS A 34 -5.215 1.695 2.030 1.00 1.00 C ATOM 513 SG CYS A 34 -3.991 0.529 2.690 1.00 1.00 S ATOM 0 H CYS A 34 -3.653 3.675 2.613 1.00 1.00 H new ATOM 0 HA CYS A 34 -4.497 2.248 0.139 1.00 1.00 H new ATOM 0 HB2 CYS A 34 -5.694 2.191 2.874 1.00 1.00 H new ATOM 0 HB3 CYS A 34 -5.986 1.117 1.521 1.00 1.00 H new ATOM 518 N TYR A 35 -6.636 3.779 -0.144 1.00 1.00 N ATOM 519 CA TYR A 35 -7.710 4.760 -0.325 1.00 1.00 C ATOM 520 C TYR A 35 -8.952 4.087 -0.902 1.00 1.00 C ATOM 521 O TYR A 35 -9.576 4.573 -1.844 1.00 1.00 O ATOM 522 CB TYR A 35 -7.226 6.013 -1.086 1.00 1.00 C ATOM 523 CG TYR A 35 -6.890 5.885 -2.562 1.00 1.00 C ATOM 524 CD1 TYR A 35 -5.779 5.129 -2.984 1.00 1.00 C ATOM 525 CD2 TYR A 35 -7.637 6.610 -3.511 1.00 1.00 C ATOM 526 CE1 TYR A 35 -5.440 5.071 -4.347 1.00 1.00 C ATOM 527 CE2 TYR A 35 -7.285 6.578 -4.873 1.00 1.00 C ATOM 528 CZ TYR A 35 -6.189 5.795 -5.296 1.00 1.00 C ATOM 529 OH TYR A 35 -5.807 5.792 -6.600 1.00 1.00 O ATOM 0 H TYR A 35 -6.620 3.031 -0.837 1.00 1.00 H new ATOM 0 HA TYR A 35 -8.012 5.149 0.648 1.00 1.00 H new ATOM 0 HB2 TYR A 35 -7.996 6.778 -0.987 1.00 1.00 H new ATOM 0 HB3 TYR A 35 -6.338 6.387 -0.576 1.00 1.00 H new ATOM 0 HD1 TYR A 35 -5.186 4.592 -2.258 1.00 1.00 H new ATOM 0 HD2 TYR A 35 -8.486 7.195 -3.191 1.00 1.00 H new ATOM 0 HE1 TYR A 35 -4.602 4.469 -4.668 1.00 1.00 H new ATOM 0 HE2 TYR A 35 -7.851 7.151 -5.593 1.00 1.00 H new ATOM 0 HH TYR A 35 -6.429 6.338 -7.124 1.00 1.00 H new