USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=10 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 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 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= 0.0037 USER MOD Single : A 24 ASN : amide:sc= -0.18 K(o=-0.18,f=-1.4) USER MOD Single : A 25 SER OG : rot -166:sc= 1.21 USER MOD Single : A 29 ASN : amide:sc= -0.14 K(o=-0.14,f=-1.1) USER MOD Single : A 30 LYS NZ :NH3+ 171:sc= 1.04 (180deg=0.883) USER MOD Single : A 31 SER OG : rot -67:sc= 0.173 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 TYR OH : rot 80:sc= 0.357 USER MOD ----------------------------------------------------------------- ATOM 40 N ILE A 4 4.512 1.057 7.272 1.00 1.00 N ATOM 41 CA ILE A 4 4.019 0.578 5.985 1.00 1.00 C ATOM 42 C ILE A 4 4.753 1.354 4.883 1.00 1.00 C ATOM 43 O ILE A 4 4.256 2.341 4.340 1.00 1.00 O ATOM 44 CB ILE A 4 2.477 0.660 5.854 1.00 1.00 C ATOM 45 CG1 ILE A 4 1.736 0.394 7.182 1.00 1.00 C ATOM 46 CG2 ILE A 4 2.052 -0.357 4.779 1.00 1.00 C ATOM 47 CD1 ILE A 4 0.215 0.299 7.035 1.00 1.00 C ATOM 0 HA ILE A 4 4.234 -0.486 5.890 1.00 1.00 H new ATOM 0 HB ILE A 4 2.203 1.676 5.571 1.00 1.00 H new ATOM 0 HG12 ILE A 4 2.108 -0.535 7.615 1.00 1.00 H new ATOM 0 HG13 ILE A 4 1.974 1.192 7.886 1.00 1.00 H new ATOM 0 HG21 ILE A 4 0.969 -0.328 4.659 1.00 1.00 H new ATOM 0 HG22 ILE A 4 2.529 -0.106 3.832 1.00 1.00 H new ATOM 0 HG23 ILE A 4 2.356 -1.358 5.085 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -0.234 0.111 8.010 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -0.171 1.236 6.632 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -0.035 -0.517 6.357 1.00 1.00 H new ATOM 59 N ARG A 5 5.983 0.939 4.587 1.00 1.00 N ATOM 60 CA ARG A 5 6.772 1.448 3.471 1.00 1.00 C ATOM 61 C ARG A 5 6.629 0.463 2.317 1.00 1.00 C ATOM 62 O ARG A 5 6.105 -0.637 2.519 1.00 1.00 O ATOM 63 CB ARG A 5 8.232 1.643 3.899 1.00 1.00 C ATOM 64 CG ARG A 5 8.361 2.654 5.049 1.00 1.00 C ATOM 65 CD ARG A 5 9.833 2.875 5.397 1.00 1.00 C ATOM 66 NE ARG A 5 9.983 3.700 6.605 1.00 1.00 N ATOM 67 CZ ARG A 5 11.104 3.830 7.321 1.00 1.00 C ATOM 68 NH1 ARG A 5 12.256 3.345 6.871 1.00 1.00 N ATOM 69 NH2 ARG A 5 11.070 4.459 8.489 1.00 1.00 N ATOM 0 H ARG A 5 6.468 0.224 5.129 1.00 1.00 H new ATOM 0 HA ARG A 5 6.415 2.426 3.148 1.00 1.00 H new ATOM 0 HB2 ARG A 5 8.651 0.685 4.209 1.00 1.00 H new ATOM 0 HB3 ARG A 5 8.818 1.986 3.046 1.00 1.00 H new ATOM 0 HG2 ARG A 5 7.901 3.600 4.764 1.00 1.00 H new ATOM 0 HG3 ARG A 5 7.824 2.290 5.925 1.00 1.00 H new ATOM 0 HD2 ARG A 5 10.320 1.912 5.550 1.00 1.00 H new ATOM 0 HD3 ARG A 5 10.337 3.358 4.560 1.00 1.00 H new ATOM 0 HE ARG A 5 9.163 4.216 6.923 1.00 1.00 H new ATOM 0 HH11 ARG A 5 12.291 2.868 5.970 1.00 1.00 H new ATOM 0 HH12 ARG A 5 13.105 3.450 7.426 1.00 1.00 H new ATOM 0 HH21 ARG A 5 10.191 4.841 8.837 1.00 1.00 H new ATOM 0 HH22 ARG A 5 11.923 4.560 9.039 1.00 1.00 H new ATOM 83 N CYS A 6 7.076 0.829 1.116 1.00 1.00 N ATOM 84 CA CYS A 6 6.922 -0.026 -0.055 1.00 1.00 C ATOM 85 C CYS A 6 8.190 -0.083 -0.903 1.00 1.00 C ATOM 86 O CYS A 6 9.187 0.592 -0.626 1.00 1.00 O ATOM 87 CB CYS A 6 5.718 0.453 -0.880 1.00 1.00 C ATOM 88 SG CYS A 6 5.918 2.048 -1.719 1.00 1.00 S ATOM 0 H CYS A 6 7.548 1.714 0.931 1.00 1.00 H new ATOM 0 HA CYS A 6 6.742 -1.045 0.288 1.00 1.00 H new ATOM 0 HB2 CYS A 6 5.492 -0.305 -1.630 1.00 1.00 H new ATOM 0 HB3 CYS A 6 4.852 0.517 -0.221 1.00 1.00 H new ATOM 93 N THR A 7 8.128 -0.888 -1.964 1.00 1.00 N ATOM 94 CA THR A 7 9.148 -0.995 -2.994 1.00 1.00 C ATOM 95 C THR A 7 8.543 -0.412 -4.282 1.00 1.00 C ATOM 96 O THR A 7 8.991 0.649 -4.733 1.00 1.00 O ATOM 97 CB THR A 7 9.646 -2.449 -3.102 1.00 1.00 C ATOM 98 OG1 THR A 7 10.010 -2.949 -1.823 1.00 1.00 O ATOM 99 CG2 THR A 7 10.862 -2.549 -4.024 1.00 1.00 C ATOM 0 H THR A 7 7.333 -1.505 -2.131 1.00 1.00 H new ATOM 0 HA THR A 7 10.047 -0.423 -2.762 1.00 1.00 H new ATOM 0 HB THR A 7 8.828 -3.040 -3.515 1.00 1.00 H new ATOM 0 HG1 THR A 7 10.322 -3.874 -1.910 1.00 1.00 H new ATOM 0 HG21 THR A 7 11.191 -3.587 -4.081 1.00 1.00 H new ATOM 0 HG22 THR A 7 10.593 -2.199 -5.020 1.00 1.00 H new ATOM 0 HG23 THR A 7 11.670 -1.933 -3.629 1.00 1.00 H new ATOM 107 N GLY A 8 7.492 -1.032 -4.829 1.00 1.00 N ATOM 108 CA GLY A 8 6.728 -0.566 -5.983 1.00 1.00 C ATOM 109 C GLY A 8 5.237 -0.507 -5.651 1.00 1.00 C ATOM 110 O GLY A 8 4.805 -1.070 -4.644 1.00 1.00 O ATOM 0 H GLY A 8 7.137 -1.914 -4.459 1.00 1.00 H new ATOM 0 HA2 GLY A 8 7.079 0.421 -6.284 1.00 1.00 H new ATOM 0 HA3 GLY A 8 6.892 -1.234 -6.829 1.00 1.00 H new ATOM 114 N THR A 9 4.427 0.151 -6.478 1.00 1.00 N ATOM 115 CA THR A 9 3.005 0.334 -6.199 1.00 1.00 C ATOM 116 C THR A 9 2.264 -1.005 -6.104 1.00 1.00 C ATOM 117 O THR A 9 1.489 -1.188 -5.167 1.00 1.00 O ATOM 118 CB THR A 9 2.382 1.275 -7.241 1.00 1.00 C ATOM 119 OG1 THR A 9 3.226 2.399 -7.425 1.00 1.00 O ATOM 120 CG2 THR A 9 1.001 1.774 -6.809 1.00 1.00 C ATOM 0 H THR A 9 4.736 0.570 -7.355 1.00 1.00 H new ATOM 0 HA THR A 9 2.902 0.802 -5.220 1.00 1.00 H new ATOM 0 HB THR A 9 2.272 0.711 -8.167 1.00 1.00 H new ATOM 0 HG1 THR A 9 2.831 2.999 -8.091 1.00 1.00 H new ATOM 0 HG21 THR A 9 0.597 2.436 -7.575 1.00 1.00 H new ATOM 0 HG22 THR A 9 0.332 0.924 -6.675 1.00 1.00 H new ATOM 0 HG23 THR A 9 1.088 2.318 -5.868 1.00 1.00 H new ATOM 128 N LYS A 10 2.510 -1.973 -6.999 1.00 1.00 N ATOM 129 CA LYS A 10 1.839 -3.273 -6.892 1.00 1.00 C ATOM 130 C LYS A 10 2.310 -4.053 -5.666 1.00 1.00 C ATOM 131 O LYS A 10 1.594 -4.940 -5.213 1.00 1.00 O ATOM 132 CB LYS A 10 1.936 -4.075 -8.201 1.00 1.00 C ATOM 133 CG LYS A 10 3.260 -4.800 -8.493 1.00 1.00 C ATOM 134 CD LYS A 10 3.388 -6.171 -7.813 1.00 1.00 C ATOM 135 CE LYS A 10 4.478 -6.979 -8.518 1.00 1.00 C ATOM 136 NZ LYS A 10 4.606 -8.332 -7.951 1.00 1.00 N ATOM 0 H LYS A 10 3.153 -1.884 -7.786 1.00 1.00 H new ATOM 0 HA LYS A 10 0.776 -3.086 -6.736 1.00 1.00 H new ATOM 0 HB2 LYS A 10 1.139 -4.818 -8.200 1.00 1.00 H new ATOM 0 HB3 LYS A 10 1.736 -3.394 -9.028 1.00 1.00 H new ATOM 0 HG2 LYS A 10 3.360 -4.930 -9.571 1.00 1.00 H new ATOM 0 HG3 LYS A 10 4.087 -4.168 -8.170 1.00 1.00 H new ATOM 0 HD2 LYS A 10 3.635 -6.046 -6.759 1.00 1.00 H new ATOM 0 HD3 LYS A 10 2.438 -6.703 -7.857 1.00 1.00 H new ATOM 0 HE2 LYS A 10 4.248 -7.050 -9.581 1.00 1.00 H new ATOM 0 HE3 LYS A 10 5.431 -6.457 -8.432 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 5.354 -8.850 -8.454 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 4.850 -8.264 -6.942 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 3.704 -8.839 -8.056 1.00 1.00 H new ATOM 150 N ASP A 11 3.492 -3.734 -5.130 1.00 1.00 N ATOM 151 CA ASP A 11 3.976 -4.299 -3.874 1.00 1.00 C ATOM 152 C ASP A 11 3.057 -3.782 -2.772 1.00 1.00 C ATOM 153 O ASP A 11 2.444 -4.560 -2.057 1.00 1.00 O ATOM 154 CB ASP A 11 5.438 -3.893 -3.618 1.00 1.00 C ATOM 155 CG ASP A 11 6.146 -4.800 -2.621 1.00 1.00 C ATOM 156 OD1 ASP A 11 5.646 -5.020 -1.499 1.00 1.00 O ATOM 157 OD2 ASP A 11 7.244 -5.279 -2.976 1.00 1.00 O ATOM 0 H ASP A 11 4.140 -3.074 -5.559 1.00 1.00 H new ATOM 0 HA ASP A 11 3.958 -5.388 -3.905 1.00 1.00 H new ATOM 0 HB2 ASP A 11 5.983 -3.906 -4.562 1.00 1.00 H new ATOM 0 HB3 ASP A 11 5.464 -2.868 -3.249 1.00 1.00 H new ATOM 162 N CYS A 12 2.865 -2.460 -2.723 1.00 1.00 N ATOM 163 CA CYS A 12 2.025 -1.749 -1.763 1.00 1.00 C ATOM 164 C CYS A 12 0.540 -2.151 -1.811 1.00 1.00 C ATOM 165 O CYS A 12 -0.191 -1.939 -0.837 1.00 1.00 O ATOM 166 CB CYS A 12 2.194 -0.255 -2.036 1.00 1.00 C ATOM 167 SG CYS A 12 1.460 0.865 -0.836 1.00 1.00 S ATOM 0 H CYS A 12 3.315 -1.829 -3.386 1.00 1.00 H new ATOM 0 HA CYS A 12 2.349 -2.015 -0.757 1.00 1.00 H new ATOM 0 HB2 CYS A 12 3.260 -0.038 -2.099 1.00 1.00 H new ATOM 0 HB3 CYS A 12 1.766 -0.036 -3.014 1.00 1.00 H new ATOM 172 N TYR A 13 0.065 -2.727 -2.918 1.00 1.00 N ATOM 173 CA TYR A 13 -1.285 -3.277 -2.989 1.00 1.00 C ATOM 174 C TYR A 13 -1.416 -4.454 -2.019 1.00 1.00 C ATOM 175 O TYR A 13 -2.438 -4.562 -1.346 1.00 1.00 O ATOM 176 CB TYR A 13 -1.624 -3.726 -4.418 1.00 1.00 C ATOM 177 CG TYR A 13 -2.358 -2.706 -5.268 1.00 1.00 C ATOM 178 CD1 TYR A 13 -1.868 -1.394 -5.427 1.00 1.00 C ATOM 179 CD2 TYR A 13 -3.547 -3.085 -5.915 1.00 1.00 C ATOM 180 CE1 TYR A 13 -2.560 -0.472 -6.233 1.00 1.00 C ATOM 181 CE2 TYR A 13 -4.234 -2.177 -6.734 1.00 1.00 C ATOM 182 CZ TYR A 13 -3.744 -0.863 -6.893 1.00 1.00 C ATOM 183 OH TYR A 13 -4.398 0.007 -7.709 1.00 1.00 O ATOM 0 H TYR A 13 0.601 -2.823 -3.780 1.00 1.00 H new ATOM 0 HA TYR A 13 -1.991 -2.496 -2.706 1.00 1.00 H new ATOM 0 HB2 TYR A 13 -0.697 -3.995 -4.925 1.00 1.00 H new ATOM 0 HB3 TYR A 13 -2.231 -4.630 -4.362 1.00 1.00 H new ATOM 0 HD1 TYR A 13 -0.958 -1.096 -4.928 1.00 1.00 H new ATOM 0 HD2 TYR A 13 -3.935 -4.084 -5.780 1.00 1.00 H new ATOM 0 HE1 TYR A 13 -2.185 0.535 -6.347 1.00 1.00 H new ATOM 0 HE2 TYR A 13 -5.137 -2.483 -7.242 1.00 1.00 H new ATOM 0 HH TYR A 13 -5.193 -0.429 -8.082 1.00 1.00 H new ATOM 193 N ILE A 14 -0.396 -5.316 -1.943 1.00 1.00 N ATOM 194 CA ILE A 14 -0.399 -6.556 -1.172 1.00 1.00 C ATOM 195 C ILE A 14 -0.775 -6.287 0.296 1.00 1.00 C ATOM 196 O ILE A 14 -1.815 -6.803 0.709 1.00 1.00 O ATOM 197 CB ILE A 14 0.925 -7.343 -1.376 1.00 1.00 C ATOM 198 CG1 ILE A 14 1.103 -7.709 -2.872 1.00 1.00 C ATOM 199 CG2 ILE A 14 0.968 -8.618 -0.518 1.00 1.00 C ATOM 200 CD1 ILE A 14 2.474 -8.298 -3.225 1.00 1.00 C ATOM 0 H ILE A 14 0.484 -5.160 -2.435 1.00 1.00 H new ATOM 0 HA ILE A 14 -1.179 -7.218 -1.549 1.00 1.00 H new ATOM 0 HB ILE A 14 1.744 -6.698 -1.058 1.00 1.00 H new ATOM 0 HG12 ILE A 14 0.331 -8.426 -3.152 1.00 1.00 H new ATOM 0 HG13 ILE A 14 0.940 -6.815 -3.473 1.00 1.00 H new ATOM 0 HG21 ILE A 14 1.909 -9.140 -0.689 1.00 1.00 H new ATOM 0 HG22 ILE A 14 0.888 -8.350 0.536 1.00 1.00 H new ATOM 0 HG23 ILE A 14 0.137 -9.269 -0.791 1.00 1.00 H new ATOM 0 HD11 ILE A 14 2.509 -8.524 -4.291 1.00 1.00 H new ATOM 0 HD12 ILE A 14 3.254 -7.576 -2.981 1.00 1.00 H new ATOM 0 HD13 ILE A 14 2.635 -9.213 -2.654 1.00 1.00 H new ATOM 212 N PRO A 15 -0.018 -5.499 1.090 1.00 1.00 N ATOM 213 CA PRO A 15 -0.303 -5.335 2.509 1.00 1.00 C ATOM 214 C PRO A 15 -1.651 -4.660 2.714 1.00 1.00 C ATOM 215 O PRO A 15 -2.443 -5.137 3.519 1.00 1.00 O ATOM 216 CB PRO A 15 0.846 -4.503 3.086 1.00 1.00 C ATOM 217 CG PRO A 15 1.369 -3.729 1.879 1.00 1.00 C ATOM 218 CD PRO A 15 1.148 -4.707 0.733 1.00 1.00 C ATOM 0 HA PRO A 15 -0.369 -6.297 3.018 1.00 1.00 H new ATOM 0 HB2 PRO A 15 0.500 -3.833 3.873 1.00 1.00 H new ATOM 0 HB3 PRO A 15 1.619 -5.135 3.523 1.00 1.00 H new ATOM 0 HG2 PRO A 15 0.823 -2.798 1.728 1.00 1.00 H new ATOM 0 HG3 PRO A 15 2.421 -3.467 1.991 1.00 1.00 H new ATOM 0 HD2 PRO A 15 0.985 -4.176 -0.205 1.00 1.00 H new ATOM 0 HD3 PRO A 15 2.022 -5.343 0.591 1.00 1.00 H new ATOM 226 N CYS A 16 -1.929 -3.574 1.985 1.00 1.00 N ATOM 227 CA CYS A 16 -3.164 -2.826 2.153 1.00 1.00 C ATOM 228 C CYS A 16 -4.365 -3.741 1.922 1.00 1.00 C ATOM 229 O CYS A 16 -5.253 -3.814 2.770 1.00 1.00 O ATOM 230 CB CYS A 16 -3.179 -1.627 1.210 1.00 1.00 C ATOM 231 SG CYS A 16 -4.501 -0.456 1.591 1.00 1.00 S ATOM 0 H CYS A 16 -1.306 -3.197 1.270 1.00 1.00 H new ATOM 0 HA CYS A 16 -3.226 -2.448 3.174 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -2.218 -1.115 1.265 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -3.295 -1.978 0.185 1.00 1.00 H new ATOM 236 N ARG A 17 -4.357 -4.501 0.821 1.00 1.00 N ATOM 237 CA ARG A 17 -5.376 -5.505 0.563 1.00 1.00 C ATOM 238 C ARG A 17 -5.374 -6.556 1.669 1.00 1.00 C ATOM 239 O ARG A 17 -6.452 -6.926 2.121 1.00 1.00 O ATOM 240 CB ARG A 17 -5.148 -6.148 -0.811 1.00 1.00 C ATOM 241 CG ARG A 17 -6.301 -7.102 -1.147 1.00 1.00 C ATOM 242 CD ARG A 17 -6.057 -7.842 -2.454 1.00 1.00 C ATOM 243 NE ARG A 17 -6.858 -9.071 -2.513 1.00 1.00 N ATOM 244 CZ ARG A 17 -6.584 -10.090 -3.328 1.00 1.00 C ATOM 245 NH1 ARG A 17 -5.736 -9.912 -4.334 1.00 1.00 N ATOM 246 NH2 ARG A 17 -7.095 -11.292 -3.085 1.00 1.00 N ATOM 0 H ARG A 17 -3.646 -4.433 0.093 1.00 1.00 H new ATOM 0 HA ARG A 17 -6.355 -5.025 0.555 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -5.072 -5.374 -1.575 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -4.204 -6.692 -0.814 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -6.424 -7.823 -0.338 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -7.231 -6.538 -1.216 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -6.310 -7.197 -3.295 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -4.999 -8.087 -2.547 1.00 1.00 H new ATOM 0 HE ARG A 17 -7.668 -9.149 -1.897 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -5.300 -9.001 -4.478 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -5.521 -10.686 -4.962 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -7.697 -11.436 -2.275 1.00 1.00 H new ATOM 0 HH22 ARG A 17 -6.885 -12.071 -3.709 1.00 1.00 H new ATOM 260 N TYR A 18 -4.213 -7.063 2.094 1.00 1.00 N ATOM 261 CA TYR A 18 -4.180 -8.101 3.118 1.00 1.00 C ATOM 262 C TYR A 18 -4.822 -7.611 4.423 1.00 1.00 C ATOM 263 O TYR A 18 -5.506 -8.384 5.098 1.00 1.00 O ATOM 264 CB TYR A 18 -2.751 -8.616 3.353 1.00 1.00 C ATOM 265 CG TYR A 18 -2.727 -10.065 3.795 1.00 1.00 C ATOM 266 CD1 TYR A 18 -2.817 -10.408 5.156 1.00 1.00 C ATOM 267 CD2 TYR A 18 -2.673 -11.082 2.823 1.00 1.00 C ATOM 268 CE1 TYR A 18 -2.888 -11.759 5.542 1.00 1.00 C ATOM 269 CE2 TYR A 18 -2.715 -12.433 3.203 1.00 1.00 C ATOM 270 CZ TYR A 18 -2.845 -12.780 4.564 1.00 1.00 C ATOM 271 OH TYR A 18 -2.867 -14.094 4.916 1.00 1.00 O ATOM 0 H TYR A 18 -3.298 -6.774 1.748 1.00 1.00 H new ATOM 0 HA TYR A 18 -4.771 -8.942 2.754 1.00 1.00 H new ATOM 0 HB2 TYR A 18 -2.173 -8.509 2.435 1.00 1.00 H new ATOM 0 HB3 TYR A 18 -2.265 -8.000 4.109 1.00 1.00 H new ATOM 0 HD1 TYR A 18 -2.832 -9.632 5.907 1.00 1.00 H new ATOM 0 HD2 TYR A 18 -2.599 -10.821 1.778 1.00 1.00 H new ATOM 0 HE1 TYR A 18 -2.976 -12.017 6.587 1.00 1.00 H new ATOM 0 HE2 TYR A 18 -2.648 -13.207 2.453 1.00 1.00 H new ATOM 0 HH TYR A 18 -2.832 -14.649 4.109 1.00 1.00 H new ATOM 281 N ILE A 19 -4.606 -6.342 4.777 1.00 1.00 N ATOM 282 CA ILE A 19 -5.125 -5.697 5.974 1.00 1.00 C ATOM 283 C ILE A 19 -6.612 -5.372 5.766 1.00 1.00 C ATOM 284 O ILE A 19 -7.481 -6.066 6.301 1.00 1.00 O ATOM 285 CB ILE A 19 -4.260 -4.451 6.316 1.00 1.00 C ATOM 286 CG1 ILE A 19 -2.797 -4.840 6.650 1.00 1.00 C ATOM 287 CG2 ILE A 19 -4.850 -3.659 7.503 1.00 1.00 C ATOM 288 CD1 ILE A 19 -1.813 -3.692 6.388 1.00 1.00 C ATOM 0 H ILE A 19 -4.039 -5.713 4.209 1.00 1.00 H new ATOM 0 HA ILE A 19 -5.061 -6.362 6.835 1.00 1.00 H new ATOM 0 HB ILE A 19 -4.266 -3.822 5.425 1.00 1.00 H new ATOM 0 HG12 ILE A 19 -2.733 -5.138 7.696 1.00 1.00 H new ATOM 0 HG13 ILE A 19 -2.509 -5.706 6.054 1.00 1.00 H new ATOM 0 HG21 ILE A 19 -4.219 -2.795 7.714 1.00 1.00 H new ATOM 0 HG22 ILE A 19 -5.855 -3.321 7.251 1.00 1.00 H new ATOM 0 HG23 ILE A 19 -4.892 -4.300 8.383 1.00 1.00 H new ATOM 0 HD11 ILE A 19 -0.802 -4.015 6.638 1.00 1.00 H new ATOM 0 HD12 ILE A 19 -1.855 -3.410 5.336 1.00 1.00 H new ATOM 0 HD13 ILE A 19 -2.082 -2.834 7.004 1.00 1.00 H new ATOM 300 N THR A 20 -6.912 -4.326 4.998 1.00 1.00 N ATOM 301 CA THR A 20 -8.237 -3.759 4.797 1.00 1.00 C ATOM 302 C THR A 20 -9.174 -4.666 4.000 1.00 1.00 C ATOM 303 O THR A 20 -10.391 -4.600 4.191 1.00 1.00 O ATOM 304 CB THR A 20 -8.035 -2.380 4.131 1.00 1.00 C ATOM 305 OG1 THR A 20 -7.345 -1.542 5.043 1.00 1.00 O ATOM 306 CG2 THR A 20 -9.318 -1.660 3.710 1.00 1.00 C ATOM 0 H THR A 20 -6.195 -3.827 4.472 1.00 1.00 H new ATOM 0 HA THR A 20 -8.742 -3.652 5.757 1.00 1.00 H new ATOM 0 HB THR A 20 -7.481 -2.574 3.213 1.00 1.00 H new ATOM 0 HG1 THR A 20 -7.206 -0.661 4.637 1.00 1.00 H new ATOM 0 HG21 THR A 20 -9.065 -0.703 3.254 1.00 1.00 H new ATOM 0 HG22 THR A 20 -9.860 -2.273 2.990 1.00 1.00 H new ATOM 0 HG23 THR A 20 -9.944 -1.490 4.586 1.00 1.00 H new ATOM 314 N GLY A 21 -8.675 -5.549 3.141 1.00 1.00 N ATOM 315 CA GLY A 21 -9.500 -6.337 2.234 1.00 1.00 C ATOM 316 C GLY A 21 -9.648 -5.562 0.931 1.00 1.00 C ATOM 317 O GLY A 21 -9.335 -6.088 -0.137 1.00 1.00 O ATOM 0 H GLY A 21 -7.677 -5.739 3.055 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -9.041 -7.308 2.049 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -10.478 -6.526 2.677 1.00 1.00 H new ATOM 321 N CYS A 22 -10.090 -4.306 1.013 1.00 1.00 N ATOM 322 CA CYS A 22 -10.130 -3.406 -0.130 1.00 1.00 C ATOM 323 C CYS A 22 -8.680 -3.058 -0.488 1.00 1.00 C ATOM 324 O CYS A 22 -7.859 -2.778 0.386 1.00 1.00 O ATOM 325 CB CYS A 22 -10.995 -2.183 0.180 1.00 1.00 C ATOM 326 SG CYS A 22 -12.609 -2.635 0.878 1.00 1.00 S ATOM 0 H CYS A 22 -10.430 -3.888 1.879 1.00 1.00 H new ATOM 0 HA CYS A 22 -10.598 -3.874 -0.996 1.00 1.00 H new ATOM 0 HB2 CYS A 22 -10.467 -1.537 0.881 1.00 1.00 H new ATOM 0 HB3 CYS A 22 -11.146 -1.607 -0.733 1.00 1.00 H new ATOM 0 HG CYS A 22 -13.294 -1.557 1.121 1.00 1.00 H new ATOM 331 N PHE A 23 -8.354 -3.145 -1.774 1.00 1.00 N ATOM 332 CA PHE A 23 -7.011 -3.014 -2.333 1.00 1.00 C ATOM 333 C PHE A 23 -6.591 -1.599 -2.759 1.00 1.00 C ATOM 334 O PHE A 23 -5.497 -1.457 -3.309 1.00 1.00 O ATOM 335 CB PHE A 23 -6.913 -3.993 -3.515 1.00 1.00 C ATOM 336 CG PHE A 23 -7.950 -3.760 -4.600 1.00 1.00 C ATOM 337 CD1 PHE A 23 -7.709 -2.821 -5.620 1.00 1.00 C ATOM 338 CD2 PHE A 23 -9.174 -4.458 -4.569 1.00 1.00 C ATOM 339 CE1 PHE A 23 -8.676 -2.592 -6.614 1.00 1.00 C ATOM 340 CE2 PHE A 23 -10.146 -4.219 -5.555 1.00 1.00 C ATOM 341 CZ PHE A 23 -9.895 -3.291 -6.580 1.00 1.00 C ATOM 0 H PHE A 23 -9.056 -3.318 -2.493 1.00 1.00 H new ATOM 0 HA PHE A 23 -6.309 -3.249 -1.533 1.00 1.00 H new ATOM 0 HB2 PHE A 23 -5.919 -3.916 -3.955 1.00 1.00 H new ATOM 0 HB3 PHE A 23 -7.018 -5.011 -3.140 1.00 1.00 H new ATOM 0 HD1 PHE A 23 -6.778 -2.274 -5.639 1.00 1.00 H new ATOM 0 HD2 PHE A 23 -9.365 -5.177 -3.786 1.00 1.00 H new ATOM 0 HE1 PHE A 23 -8.483 -1.880 -7.403 1.00 1.00 H new ATOM 0 HE2 PHE A 23 -11.087 -4.749 -5.525 1.00 1.00 H new ATOM 0 HZ PHE A 23 -10.639 -3.115 -7.342 1.00 1.00 H new ATOM 351 N ASN A 24 -7.428 -0.568 -2.596 1.00 1.00 N ATOM 352 CA ASN A 24 -7.173 0.786 -3.109 1.00 1.00 C ATOM 353 C ASN A 24 -6.001 1.471 -2.376 1.00 1.00 C ATOM 354 O ASN A 24 -6.196 2.270 -1.450 1.00 1.00 O ATOM 355 CB ASN A 24 -8.480 1.603 -3.095 1.00 1.00 C ATOM 356 CG ASN A 24 -8.427 2.829 -4.000 1.00 1.00 C ATOM 357 OD1 ASN A 24 -7.418 3.104 -4.644 1.00 1.00 O ATOM 358 ND2 ASN A 24 -9.514 3.578 -4.092 1.00 1.00 N ATOM 0 H ASN A 24 -8.314 -0.650 -2.097 1.00 1.00 H new ATOM 0 HA ASN A 24 -6.847 0.720 -4.147 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -9.305 0.963 -3.408 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -8.692 1.921 -2.074 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -9.520 4.395 -4.703 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -10.345 3.339 -3.552 1.00 1.00 H new ATOM 365 N SER A 25 -4.781 1.153 -2.821 1.00 1.00 N ATOM 366 CA SER A 25 -3.490 1.507 -2.246 1.00 1.00 C ATOM 367 C SER A 25 -2.601 2.290 -3.223 1.00 1.00 C ATOM 368 O SER A 25 -2.835 2.320 -4.438 1.00 1.00 O ATOM 369 CB SER A 25 -2.825 0.183 -1.848 1.00 1.00 C ATOM 370 OG SER A 25 -1.692 0.385 -1.032 1.00 1.00 O ATOM 0 H SER A 25 -4.668 0.593 -3.666 1.00 1.00 H new ATOM 0 HA SER A 25 -3.630 2.168 -1.391 1.00 1.00 H new ATOM 0 HB2 SER A 25 -3.546 -0.440 -1.319 1.00 1.00 H new ATOM 0 HB3 SER A 25 -2.532 -0.360 -2.747 1.00 1.00 H new ATOM 0 HG SER A 25 -1.169 -0.442 -0.988 1.00 1.00 H new ATOM 376 N ARG A 26 -1.554 2.934 -2.697 1.00 1.00 N ATOM 377 CA ARG A 26 -0.665 3.812 -3.446 1.00 1.00 C ATOM 378 C ARG A 26 0.664 4.001 -2.720 1.00 1.00 C ATOM 379 O ARG A 26 0.683 4.218 -1.508 1.00 1.00 O ATOM 380 CB ARG A 26 -1.386 5.161 -3.584 1.00 1.00 C ATOM 381 CG ARG A 26 -0.679 6.139 -4.527 1.00 1.00 C ATOM 382 CD ARG A 26 -1.644 7.273 -4.880 1.00 1.00 C ATOM 383 NE ARG A 26 -1.248 7.999 -6.096 1.00 1.00 N ATOM 384 CZ ARG A 26 -2.097 8.573 -6.960 1.00 1.00 C ATOM 385 NH1 ARG A 26 -3.406 8.593 -6.726 1.00 1.00 N ATOM 386 NH2 ARG A 26 -1.626 9.123 -8.068 1.00 1.00 N ATOM 0 H ARG A 26 -1.299 2.853 -1.713 1.00 1.00 H new ATOM 0 HA ARG A 26 -0.439 3.379 -4.421 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -2.399 4.987 -3.947 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -1.475 5.619 -2.599 1.00 1.00 H new ATOM 0 HG2 ARG A 26 0.216 6.540 -4.052 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -0.356 5.624 -5.432 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -2.645 6.863 -5.016 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -1.697 7.972 -4.046 1.00 1.00 H new ATOM 0 HE ARG A 26 -0.251 8.071 -6.297 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -3.779 8.167 -5.878 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -4.037 9.034 -7.395 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -0.624 9.108 -8.259 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -2.265 9.562 -8.731 1.00 1.00 H new ATOM 400 N CYS A 27 1.773 3.921 -3.459 1.00 1.00 N ATOM 401 CA CYS A 27 3.096 4.251 -2.937 1.00 1.00 C ATOM 402 C CYS A 27 3.241 5.752 -3.141 1.00 1.00 C ATOM 403 O CYS A 27 2.927 6.256 -4.228 1.00 1.00 O ATOM 404 CB CYS A 27 4.225 3.583 -3.734 1.00 1.00 C ATOM 405 SG CYS A 27 4.638 1.888 -3.292 1.00 1.00 S ATOM 0 H CYS A 27 1.776 3.626 -4.435 1.00 1.00 H new ATOM 0 HA CYS A 27 3.173 3.918 -1.902 1.00 1.00 H new ATOM 0 HB2 CYS A 27 3.953 3.602 -4.789 1.00 1.00 H new ATOM 0 HB3 CYS A 27 5.123 4.191 -3.625 1.00 1.00 H new ATOM 410 N ILE A 28 3.668 6.488 -2.128 1.00 1.00 N ATOM 411 CA ILE A 28 3.996 7.894 -2.239 1.00 1.00 C ATOM 412 C ILE A 28 5.224 8.128 -1.370 1.00 1.00 C ATOM 413 O ILE A 28 5.234 7.747 -0.195 1.00 1.00 O ATOM 414 CB ILE A 28 2.763 8.763 -1.926 1.00 1.00 C ATOM 415 CG1 ILE A 28 3.056 10.268 -2.038 1.00 1.00 C ATOM 416 CG2 ILE A 28 2.146 8.457 -0.559 1.00 1.00 C ATOM 417 CD1 ILE A 28 3.551 10.693 -3.422 1.00 1.00 C ATOM 0 H ILE A 28 3.798 6.114 -1.188 1.00 1.00 H new ATOM 0 HA ILE A 28 4.259 8.196 -3.253 1.00 1.00 H new ATOM 0 HB ILE A 28 2.034 8.496 -2.691 1.00 1.00 H new ATOM 0 HG12 ILE A 28 2.150 10.825 -1.798 1.00 1.00 H new ATOM 0 HG13 ILE A 28 3.804 10.541 -1.294 1.00 1.00 H new ATOM 0 HG21 ILE A 28 1.282 9.101 -0.397 1.00 1.00 H new ATOM 0 HG22 ILE A 28 1.832 7.414 -0.527 1.00 1.00 H new ATOM 0 HG23 ILE A 28 2.884 8.638 0.222 1.00 1.00 H new ATOM 0 HD11 ILE A 28 3.737 11.767 -3.428 1.00 1.00 H new ATOM 0 HD12 ILE A 28 4.474 10.163 -3.657 1.00 1.00 H new ATOM 0 HD13 ILE A 28 2.794 10.452 -4.169 1.00 1.00 H new ATOM 429 N ASN A 29 6.269 8.720 -1.946 1.00 1.00 N ATOM 430 CA ASN A 29 7.589 8.912 -1.355 1.00 1.00 C ATOM 431 C ASN A 29 8.014 7.724 -0.479 1.00 1.00 C ATOM 432 O ASN A 29 8.380 7.882 0.689 1.00 1.00 O ATOM 433 CB ASN A 29 7.661 10.271 -0.650 1.00 1.00 C ATOM 434 CG ASN A 29 9.084 10.566 -0.214 1.00 1.00 C ATOM 435 OD1 ASN A 29 10.042 10.238 -0.905 1.00 1.00 O ATOM 436 ND2 ASN A 29 9.274 11.215 0.913 1.00 1.00 N ATOM 0 H ASN A 29 6.212 9.099 -2.891 1.00 1.00 H new ATOM 0 HA ASN A 29 8.331 8.935 -2.153 1.00 1.00 H new ATOM 0 HB2 ASN A 29 7.310 11.055 -1.321 1.00 1.00 H new ATOM 0 HB3 ASN A 29 7.000 10.274 0.217 1.00 1.00 H new ATOM 0 HD21 ASN A 29 10.220 11.447 1.215 1.00 1.00 H new ATOM 0 HD22 ASN A 29 8.475 11.487 1.486 1.00 1.00 H new ATOM 443 N LYS A 30 7.913 6.516 -1.050 1.00 1.00 N ATOM 444 CA LYS A 30 8.265 5.217 -0.470 1.00 1.00 C ATOM 445 C LYS A 30 7.333 4.735 0.654 1.00 1.00 C ATOM 446 O LYS A 30 7.469 3.588 1.093 1.00 1.00 O ATOM 447 CB LYS A 30 9.758 5.219 -0.087 1.00 1.00 C ATOM 448 CG LYS A 30 10.317 3.804 0.089 1.00 1.00 C ATOM 449 CD LYS A 30 11.849 3.810 0.079 1.00 1.00 C ATOM 450 CE LYS A 30 12.406 2.417 0.372 1.00 1.00 C ATOM 451 NZ LYS A 30 11.903 1.388 -0.564 1.00 1.00 N ATOM 0 H LYS A 30 7.556 6.416 -2.000 1.00 1.00 H new ATOM 0 HA LYS A 30 8.104 4.461 -1.239 1.00 1.00 H new ATOM 0 HB2 LYS A 30 10.327 5.738 -0.858 1.00 1.00 H new ATOM 0 HB3 LYS A 30 9.892 5.778 0.839 1.00 1.00 H new ATOM 0 HG2 LYS A 30 9.958 3.382 1.028 1.00 1.00 H new ATOM 0 HG3 LYS A 30 9.948 3.162 -0.711 1.00 1.00 H new ATOM 0 HD2 LYS A 30 12.208 4.152 -0.892 1.00 1.00 H new ATOM 0 HD3 LYS A 30 12.218 4.517 0.822 1.00 1.00 H new ATOM 0 HE2 LYS A 30 13.494 2.448 0.320 1.00 1.00 H new ATOM 0 HE3 LYS A 30 12.144 2.133 1.391 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 12.425 0.501 -0.417 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 10.890 1.227 -0.391 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 12.040 1.712 -1.543 1.00 1.00 H new ATOM 465 N SER A 31 6.335 5.519 1.064 1.00 1.00 N ATOM 466 CA SER A 31 5.372 5.096 2.069 1.00 1.00 C ATOM 467 C SER A 31 4.127 4.617 1.350 1.00 1.00 C ATOM 468 O SER A 31 3.774 5.126 0.286 1.00 1.00 O ATOM 469 CB SER A 31 4.974 6.285 2.954 1.00 1.00 C ATOM 470 OG SER A 31 4.100 5.906 4.013 1.00 1.00 O ATOM 0 H SER A 31 6.176 6.461 0.707 1.00 1.00 H new ATOM 0 HA SER A 31 5.811 4.311 2.685 1.00 1.00 H new ATOM 0 HB2 SER A 31 5.872 6.739 3.373 1.00 1.00 H new ATOM 0 HB3 SER A 31 4.489 7.044 2.341 1.00 1.00 H new ATOM 0 HG SER A 31 3.236 5.629 3.641 1.00 1.00 H new ATOM 476 N CYS A 32 3.464 3.626 1.932 1.00 1.00 N ATOM 477 CA CYS A 32 2.177 3.203 1.434 1.00 1.00 C ATOM 478 C CYS A 32 1.167 4.199 1.988 1.00 1.00 C ATOM 479 O CYS A 32 1.341 4.736 3.090 1.00 1.00 O ATOM 480 CB CYS A 32 1.813 1.807 1.945 1.00 1.00 C ATOM 481 SG CYS A 32 2.406 0.452 0.915 1.00 1.00 S ATOM 0 H CYS A 32 3.800 3.108 2.744 1.00 1.00 H new ATOM 0 HA CYS A 32 2.187 3.166 0.345 1.00 1.00 H new ATOM 0 HB2 CYS A 32 2.217 1.686 2.950 1.00 1.00 H new ATOM 0 HB3 CYS A 32 0.728 1.736 2.027 1.00 1.00 H new ATOM 486 N LYS A 33 0.131 4.453 1.201 1.00 1.00 N ATOM 487 CA LYS A 33 -1.042 5.231 1.551 1.00 1.00 C ATOM 488 C LYS A 33 -2.189 4.484 0.899 1.00 1.00 C ATOM 489 O LYS A 33 -2.017 3.943 -0.193 1.00 1.00 O ATOM 490 CB LYS A 33 -0.945 6.670 1.024 1.00 1.00 C ATOM 491 CG LYS A 33 0.066 7.544 1.782 1.00 1.00 C ATOM 492 CD LYS A 33 -0.272 7.694 3.263 1.00 1.00 C ATOM 493 CE LYS A 33 0.553 8.811 3.899 1.00 1.00 C ATOM 494 NZ LYS A 33 0.162 9.036 5.303 1.00 1.00 N ATOM 0 H LYS A 33 0.087 4.099 0.245 1.00 1.00 H new ATOM 0 HA LYS A 33 -1.165 5.329 2.630 1.00 1.00 H new ATOM 0 HB2 LYS A 33 -0.668 6.643 -0.030 1.00 1.00 H new ATOM 0 HB3 LYS A 33 -1.929 7.135 1.083 1.00 1.00 H new ATOM 0 HG2 LYS A 33 1.061 7.109 1.684 1.00 1.00 H new ATOM 0 HG3 LYS A 33 0.103 8.531 1.321 1.00 1.00 H new ATOM 0 HD2 LYS A 33 -1.334 7.910 3.378 1.00 1.00 H new ATOM 0 HD3 LYS A 33 -0.080 6.754 3.781 1.00 1.00 H new ATOM 0 HE2 LYS A 33 1.612 8.556 3.851 1.00 1.00 H new ATOM 0 HE3 LYS A 33 0.421 9.732 3.331 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 0.741 9.800 5.706 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 -0.842 9.303 5.345 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 0.312 8.164 5.849 1.00 1.00 H new ATOM 508 N CYS A 34 -3.359 4.471 1.527 1.00 1.00 N ATOM 509 CA CYS A 34 -4.526 3.842 0.943 1.00 1.00 C ATOM 510 C CYS A 34 -5.694 4.799 0.984 1.00 1.00 C ATOM 511 O CYS A 34 -5.704 5.787 1.729 1.00 1.00 O ATOM 512 CB CYS A 34 -4.860 2.530 1.658 1.00 1.00 C ATOM 513 SG CYS A 34 -3.522 1.322 1.642 1.00 1.00 S ATOM 0 H CYS A 34 -3.520 4.891 2.442 1.00 1.00 H new ATOM 0 HA CYS A 34 -4.311 3.598 -0.097 1.00 1.00 H new ATOM 0 HB2 CYS A 34 -5.125 2.750 2.692 1.00 1.00 H new ATOM 0 HB3 CYS A 34 -5.740 2.088 1.191 1.00 1.00 H new ATOM 518 N TYR A 35 -6.705 4.461 0.199 1.00 1.00 N ATOM 519 CA TYR A 35 -7.984 5.151 0.186 1.00 1.00 C ATOM 520 C TYR A 35 -9.011 4.372 1.013 1.00 1.00 C ATOM 521 O TYR A 35 -10.188 4.723 1.007 1.00 1.00 O ATOM 522 CB TYR A 35 -8.379 5.391 -1.269 1.00 1.00 C ATOM 523 CG TYR A 35 -7.323 6.194 -2.013 1.00 1.00 C ATOM 524 CD1 TYR A 35 -7.253 7.587 -1.832 1.00 1.00 C ATOM 525 CD2 TYR A 35 -6.352 5.553 -2.803 1.00 1.00 C ATOM 526 CE1 TYR A 35 -6.262 8.346 -2.474 1.00 1.00 C ATOM 527 CE2 TYR A 35 -5.353 6.299 -3.449 1.00 1.00 C ATOM 528 CZ TYR A 35 -5.315 7.701 -3.297 1.00 1.00 C ATOM 529 OH TYR A 35 -4.340 8.420 -3.915 1.00 1.00 O ATOM 0 H TYR A 35 -6.658 3.684 -0.460 1.00 1.00 H new ATOM 0 HA TYR A 35 -7.926 6.129 0.664 1.00 1.00 H new ATOM 0 HB2 TYR A 35 -8.527 4.434 -1.769 1.00 1.00 H new ATOM 0 HB3 TYR A 35 -9.331 5.920 -1.305 1.00 1.00 H new ATOM 0 HD1 TYR A 35 -7.970 8.079 -1.191 1.00 1.00 H new ATOM 0 HD2 TYR A 35 -6.375 4.479 -2.914 1.00 1.00 H new ATOM 0 HE1 TYR A 35 -6.225 9.417 -2.339 1.00 1.00 H new ATOM 0 HE2 TYR A 35 -4.616 5.801 -4.061 1.00 1.00 H new ATOM 0 HH TYR A 35 -3.620 8.609 -3.278 1.00 1.00 H new