USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 161 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 8 THR OG1 : rot 180:sc= 0.0231 USER MOD Single : A 11 LYS NZ :NH3+ -168:sc= -0.011 (180deg=-0.16) USER MOD Single : A 13 LYS NZ :NH3+ 136:sc= 0.444 (180deg=-2.8!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 6:sc= 0.296 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 148:sc= 0.968 (180deg=-0.759) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 -5.337 1.789 -6.608 1.00 0.00 N ATOM 72 CA GLU A 7 -5.274 0.542 -7.367 1.00 0.00 C ATOM 73 C GLU A 7 -5.106 -0.651 -6.427 1.00 0.00 C ATOM 74 O GLU A 7 -4.897 -0.482 -5.222 1.00 0.00 O ATOM 75 CB GLU A 7 -4.106 0.563 -8.364 1.00 0.00 C ATOM 76 CG GLU A 7 -2.740 0.461 -7.700 1.00 0.00 C ATOM 77 CD GLU A 7 -1.657 -0.017 -8.649 1.00 0.00 C ATOM 78 OE1 GLU A 7 -1.087 0.805 -9.391 1.00 0.00 O ATOM 79 OE2 GLU A 7 -1.363 -1.230 -8.651 1.00 0.00 O ATOM 0 HA GLU A 7 -6.210 0.444 -7.916 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.223 -0.263 -9.066 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.151 1.484 -8.945 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.462 1.436 -7.301 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.803 -0.223 -6.854 1.00 0.00 H new ATOM 86 N THR A 8 -5.175 -1.850 -6.989 1.00 0.00 N ATOM 87 CA THR A 8 -5.001 -3.074 -6.223 1.00 0.00 C ATOM 88 C THR A 8 -3.523 -3.288 -5.918 1.00 0.00 C ATOM 89 O THR A 8 -2.666 -2.897 -6.703 1.00 0.00 O ATOM 90 CB THR A 8 -5.552 -4.286 -6.992 1.00 0.00 C ATOM 91 OG1 THR A 8 -5.162 -4.202 -8.368 1.00 0.00 O ATOM 92 CG2 THR A 8 -7.069 -4.351 -6.888 1.00 0.00 C ATOM 0 H THR A 8 -5.352 -2.000 -7.982 1.00 0.00 H new ATOM 0 HA THR A 8 -5.556 -2.976 -5.290 1.00 0.00 H new ATOM 0 HB THR A 8 -5.139 -5.193 -6.550 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.513 -4.976 -8.855 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.435 -5.217 -7.440 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.358 -4.440 -5.841 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.502 -3.443 -7.309 1.00 0.00 H new ATOM 100 N CYS A 9 -3.213 -3.886 -4.781 1.00 0.00 N ATOM 101 CA CYS A 9 -1.823 -4.100 -4.415 1.00 0.00 C ATOM 102 C CYS A 9 -1.668 -5.342 -3.549 1.00 0.00 C ATOM 103 O CYS A 9 -1.777 -5.280 -2.328 1.00 0.00 O ATOM 104 CB CYS A 9 -1.301 -2.861 -3.685 1.00 0.00 C ATOM 105 SG CYS A 9 0.456 -2.928 -3.210 1.00 0.00 S ATOM 0 H CYS A 9 -3.894 -4.228 -4.103 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.238 -4.261 -5.320 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.456 -1.990 -4.322 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.899 -2.709 -2.786 1.00 0.00 H new ATOM 110 N PHE A 10 -1.419 -6.474 -4.195 1.00 0.00 N ATOM 111 CA PHE A 10 -1.252 -7.743 -3.500 1.00 0.00 C ATOM 112 C PHE A 10 0.185 -7.912 -2.995 1.00 0.00 C ATOM 113 O PHE A 10 0.690 -9.028 -2.914 1.00 0.00 O ATOM 114 CB PHE A 10 -1.604 -8.902 -4.440 1.00 0.00 C ATOM 115 CG PHE A 10 -3.058 -8.973 -4.834 1.00 0.00 C ATOM 116 CD1 PHE A 10 -3.672 -7.918 -5.495 1.00 0.00 C ATOM 117 CD2 PHE A 10 -3.807 -10.104 -4.552 1.00 0.00 C ATOM 118 CE1 PHE A 10 -5.002 -7.989 -5.861 1.00 0.00 C ATOM 119 CE2 PHE A 10 -5.139 -10.181 -4.918 1.00 0.00 C ATOM 120 CZ PHE A 10 -5.736 -9.121 -5.572 1.00 0.00 C ATOM 0 H PHE A 10 -1.328 -6.538 -5.209 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.922 -7.749 -2.641 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.000 -8.816 -5.343 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.325 -9.840 -3.959 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.102 -7.030 -5.726 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.345 -10.936 -4.040 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.467 -7.159 -6.373 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.711 -11.069 -4.693 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.776 -9.178 -5.857 1.00 0.00 H new ATOM 130 N LYS A 11 0.828 -6.799 -2.649 1.00 0.00 N ATOM 131 CA LYS A 11 2.200 -6.810 -2.146 1.00 0.00 C ATOM 132 C LYS A 11 2.449 -5.586 -1.269 1.00 0.00 C ATOM 133 O LYS A 11 1.771 -5.397 -0.263 1.00 0.00 O ATOM 134 CB LYS A 11 3.223 -6.840 -3.299 1.00 0.00 C ATOM 135 CG LYS A 11 3.369 -8.196 -3.980 1.00 0.00 C ATOM 136 CD LYS A 11 3.836 -9.273 -3.006 1.00 0.00 C ATOM 137 CE LYS A 11 5.267 -9.044 -2.542 1.00 0.00 C ATOM 138 NZ LYS A 11 6.245 -9.198 -3.655 1.00 0.00 N ATOM 0 H LYS A 11 0.415 -5.868 -2.709 1.00 0.00 H new ATOM 0 HA LYS A 11 2.329 -7.715 -1.553 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.931 -6.102 -4.046 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.196 -6.535 -2.913 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.413 -8.489 -4.415 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.081 -8.115 -4.801 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.173 -9.291 -2.141 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.762 -10.250 -3.484 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.355 -8.044 -2.118 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.508 -9.750 -1.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.209 -9.237 -3.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.045 -10.077 -4.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.165 -8.388 -4.302 1.00 0.00 H new ATOM 152 N PHE A 12 3.423 -4.760 -1.657 1.00 0.00 N ATOM 153 CA PHE A 12 3.770 -3.548 -0.914 1.00 0.00 C ATOM 154 C PHE A 12 4.313 -2.484 -1.868 1.00 0.00 C ATOM 155 O PHE A 12 5.495 -2.151 -1.826 1.00 0.00 O ATOM 156 CB PHE A 12 4.827 -3.833 0.168 1.00 0.00 C ATOM 157 CG PHE A 12 4.372 -4.745 1.275 1.00 0.00 C ATOM 158 CD1 PHE A 12 3.751 -4.227 2.399 1.00 0.00 C ATOM 159 CD2 PHE A 12 4.580 -6.114 1.198 1.00 0.00 C ATOM 160 CE1 PHE A 12 3.342 -5.057 3.426 1.00 0.00 C ATOM 161 CE2 PHE A 12 4.172 -6.948 2.220 1.00 0.00 C ATOM 162 CZ PHE A 12 3.551 -6.419 3.336 1.00 0.00 C ATOM 0 H PHE A 12 3.990 -4.912 -2.491 1.00 0.00 H new ATOM 0 HA PHE A 12 2.862 -3.190 -0.430 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.703 -4.273 -0.308 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.143 -2.886 0.605 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.584 -3.163 2.474 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.066 -6.532 0.329 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.859 -4.641 4.298 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.338 -8.013 2.148 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.230 -7.070 4.136 1.00 0.00 H new ATOM 172 N LYS A 13 3.461 -1.969 -2.748 1.00 0.00 N ATOM 173 CA LYS A 13 3.902 -0.965 -3.714 1.00 0.00 C ATOM 174 C LYS A 13 3.781 0.457 -3.182 1.00 0.00 C ATOM 175 O LYS A 13 4.704 1.257 -3.310 1.00 0.00 O ATOM 176 CB LYS A 13 3.104 -1.050 -5.017 1.00 0.00 C ATOM 177 CG LYS A 13 3.373 -2.286 -5.857 1.00 0.00 C ATOM 178 CD LYS A 13 2.957 -2.051 -7.304 1.00 0.00 C ATOM 179 CE LYS A 13 1.507 -1.592 -7.404 1.00 0.00 C ATOM 180 NZ LYS A 13 1.197 -0.990 -8.729 1.00 0.00 N ATOM 0 H LYS A 13 2.476 -2.224 -2.814 1.00 0.00 H new ATOM 0 HA LYS A 13 4.953 -1.187 -3.899 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.041 -1.017 -4.777 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.323 -0.167 -5.617 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.433 -2.538 -5.814 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.826 -3.136 -5.449 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.608 -1.301 -7.753 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.088 -2.970 -7.875 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.846 -2.441 -7.229 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.304 -0.863 -6.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.282 -1.350 -9.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.150 0.045 -8.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.942 -1.244 -9.408 1.00 0.00 H new ATOM 194 N CYS A 14 2.625 0.784 -2.640 1.00 0.00 N ATOM 195 CA CYS A 14 2.377 2.133 -2.154 1.00 0.00 C ATOM 196 C CYS A 14 2.830 2.313 -0.714 1.00 0.00 C ATOM 197 O CYS A 14 2.441 1.553 0.174 1.00 0.00 O ATOM 198 CB CYS A 14 0.887 2.451 -2.271 1.00 0.00 C ATOM 199 SG CYS A 14 0.147 1.933 -3.854 1.00 0.00 S ATOM 0 H CYS A 14 1.843 0.139 -2.524 1.00 0.00 H new ATOM 0 HA CYS A 14 2.957 2.821 -2.769 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.355 1.962 -1.455 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.743 3.524 -2.147 1.00 0.00 H new ATOM 204 N TYR A 15 3.641 3.339 -0.495 1.00 0.00 N ATOM 205 CA TYR A 15 4.142 3.657 0.834 1.00 0.00 C ATOM 206 C TYR A 15 4.513 5.135 0.922 1.00 0.00 C ATOM 207 O TYR A 15 5.269 5.553 1.796 1.00 0.00 O ATOM 208 CB TYR A 15 5.332 2.760 1.214 1.00 0.00 C ATOM 209 CG TYR A 15 6.424 2.658 0.168 1.00 0.00 C ATOM 210 CD1 TYR A 15 7.177 3.766 -0.206 1.00 0.00 C ATOM 211 CD2 TYR A 15 6.705 1.441 -0.439 1.00 0.00 C ATOM 212 CE1 TYR A 15 8.177 3.661 -1.154 1.00 0.00 C ATOM 213 CE2 TYR A 15 7.701 1.329 -1.389 1.00 0.00 C ATOM 214 CZ TYR A 15 8.434 2.440 -1.742 1.00 0.00 C ATOM 215 OH TYR A 15 9.427 2.330 -2.688 1.00 0.00 O ATOM 0 H TYR A 15 3.968 3.969 -1.227 1.00 0.00 H new ATOM 0 HA TYR A 15 3.347 3.460 1.553 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.770 3.137 2.138 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.958 1.758 1.425 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.977 4.724 0.252 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.134 0.567 -0.163 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.754 4.530 -1.433 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.904 0.375 -1.853 1.00 0.00 H new ATOM 0 HH TYR A 15 9.479 1.403 -3.001 1.00 0.00 H new ATOM 225 N THR A 16 3.934 5.928 0.029 1.00 0.00 N ATOM 226 CA THR A 16 4.158 7.363 0.023 1.00 0.00 C ATOM 227 C THR A 16 3.190 8.015 1.007 1.00 0.00 C ATOM 228 O THR A 16 2.019 7.658 1.026 1.00 0.00 O ATOM 229 CB THR A 16 3.991 7.953 -1.402 1.00 0.00 C ATOM 230 OG1 THR A 16 5.050 7.473 -2.239 1.00 0.00 O ATOM 231 CG2 THR A 16 4.012 9.475 -1.385 1.00 0.00 C ATOM 0 H THR A 16 3.304 5.597 -0.702 1.00 0.00 H new ATOM 0 HA THR A 16 5.183 7.570 0.332 1.00 0.00 H new ATOM 0 HB THR A 16 3.024 7.633 -1.790 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.947 7.842 -3.141 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.892 9.852 -2.401 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.196 9.843 -0.763 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.962 9.821 -0.979 1.00 0.00 H new ATOM 239 N PRO A 17 3.680 8.942 1.859 1.00 0.00 N ATOM 240 CA PRO A 17 2.885 9.628 2.881 1.00 0.00 C ATOM 241 C PRO A 17 1.426 9.869 2.482 1.00 0.00 C ATOM 242 O PRO A 17 1.146 10.430 1.418 1.00 0.00 O ATOM 243 CB PRO A 17 3.620 10.965 3.055 1.00 0.00 C ATOM 244 CG PRO A 17 4.945 10.820 2.357 1.00 0.00 C ATOM 245 CD PRO A 17 5.072 9.381 1.926 1.00 0.00 C ATOM 0 HA PRO A 17 2.811 9.027 3.787 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.043 11.783 2.625 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.761 11.195 4.111 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.000 11.485 1.495 1.00 0.00 H new ATOM 0 HG3 PRO A 17 5.762 11.095 3.024 1.00 0.00 H new ATOM 0 HD2 PRO A 17 5.572 9.290 0.962 1.00 0.00 H new ATOM 0 HD3 PRO A 17 5.648 8.793 2.641 1.00 0.00 H new ATOM 253 N ARG A 18 0.519 9.427 3.367 1.00 0.00 N ATOM 254 CA ARG A 18 -0.930 9.549 3.189 1.00 0.00 C ATOM 255 C ARG A 18 -1.447 8.498 2.193 1.00 0.00 C ATOM 256 O ARG A 18 -2.556 8.608 1.668 1.00 0.00 O ATOM 257 CB ARG A 18 -1.283 10.974 2.740 1.00 0.00 C ATOM 258 CG ARG A 18 -2.768 11.315 2.754 1.00 0.00 C ATOM 259 CD ARG A 18 -3.062 12.592 1.970 1.00 0.00 C ATOM 260 NE ARG A 18 -2.882 12.414 0.522 1.00 0.00 N ATOM 261 CZ ARG A 18 -1.719 12.558 -0.128 1.00 0.00 C ATOM 262 NH1 ARG A 18 -0.639 12.998 0.511 1.00 0.00 N ATOM 263 NH2 ARG A 18 -1.649 12.288 -1.428 1.00 0.00 N ATOM 0 H ARG A 18 0.780 8.968 4.240 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.423 9.361 4.143 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.759 11.680 3.385 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.903 11.123 1.729 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.335 10.488 2.328 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.104 11.435 3.784 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.085 12.910 2.170 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.406 13.389 2.320 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.703 12.162 -0.029 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.692 13.229 1.503 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.242 13.105 0.009 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.480 11.972 -1.929 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.765 12.397 -1.925 1.00 0.00 H new ATOM 277 N CYS A 19 -0.635 7.471 1.956 1.00 0.00 N ATOM 278 CA CYS A 19 -0.994 6.387 1.049 1.00 0.00 C ATOM 279 C CYS A 19 -0.269 5.108 1.466 1.00 0.00 C ATOM 280 O CYS A 19 0.914 5.148 1.813 1.00 0.00 O ATOM 281 CB CYS A 19 -0.633 6.761 -0.389 1.00 0.00 C ATOM 282 SG CYS A 19 -1.958 6.440 -1.595 1.00 0.00 S ATOM 0 H CYS A 19 0.285 7.368 2.385 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.069 6.217 1.100 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.373 7.819 -0.424 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.256 6.205 -0.686 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.029 6.050 -0.970 1.00 0.00 H new ATOM 287 N SER A 20 -0.967 3.979 1.458 1.00 0.00 N ATOM 288 CA SER A 20 -0.357 2.722 1.864 1.00 0.00 C ATOM 289 C SER A 20 -0.950 1.515 1.166 1.00 0.00 C ATOM 290 O SER A 20 -2.157 1.414 0.949 1.00 0.00 O ATOM 291 CB SER A 20 -0.469 2.554 3.374 1.00 0.00 C ATOM 292 OG SER A 20 -1.599 3.246 3.882 1.00 0.00 O ATOM 0 H SER A 20 -1.945 3.909 1.178 1.00 0.00 H new ATOM 0 HA SER A 20 0.690 2.773 1.566 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.546 1.495 3.621 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.436 2.928 3.853 1.00 0.00 H new ATOM 0 HG SER A 20 -1.650 3.121 4.853 1.00 0.00 H new ATOM 298 N CYS A 21 -0.075 0.583 0.841 1.00 0.00 N ATOM 299 CA CYS A 21 -0.478 -0.649 0.197 1.00 0.00 C ATOM 300 C CYS A 21 -0.924 -1.645 1.255 1.00 0.00 C ATOM 301 O CYS A 21 -0.124 -2.405 1.799 1.00 0.00 O ATOM 302 CB CYS A 21 0.656 -1.231 -0.660 1.00 0.00 C ATOM 303 SG CYS A 21 0.380 -2.957 -1.183 1.00 0.00 S ATOM 0 H CYS A 21 0.927 0.658 1.015 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.311 -0.438 -0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.783 -0.610 -1.546 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.588 -1.177 -0.097 1.00 0.00 H new ATOM 308 N SER A 22 -2.212 -1.640 1.529 1.00 0.00 N ATOM 309 CA SER A 22 -2.791 -2.543 2.492 1.00 0.00 C ATOM 310 C SER A 22 -3.289 -3.743 1.726 1.00 0.00 C ATOM 311 O SER A 22 -4.434 -3.761 1.276 1.00 0.00 O ATOM 312 CB SER A 22 -3.934 -1.862 3.253 1.00 0.00 C ATOM 313 OG SER A 22 -4.458 -2.705 4.264 1.00 0.00 O ATOM 0 H SER A 22 -2.883 -1.010 1.089 1.00 0.00 H new ATOM 0 HA SER A 22 -2.053 -2.844 3.236 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.574 -0.936 3.700 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.727 -1.592 2.556 1.00 0.00 H new ATOM 0 HG SER A 22 -5.184 -2.242 4.732 1.00 0.00 H new ATOM 319 N TYR A 23 -2.394 -4.704 1.519 1.00 0.00 N ATOM 320 CA TYR A 23 -2.702 -5.892 0.742 1.00 0.00 C ATOM 321 C TYR A 23 -4.102 -6.419 1.050 1.00 0.00 C ATOM 322 O TYR A 23 -4.512 -6.537 2.207 1.00 0.00 O ATOM 323 CB TYR A 23 -1.633 -6.979 0.949 1.00 0.00 C ATOM 324 CG TYR A 23 -1.752 -7.765 2.236 1.00 0.00 C ATOM 325 CD1 TYR A 23 -2.578 -8.881 2.313 1.00 0.00 C ATOM 326 CD2 TYR A 23 -1.026 -7.407 3.364 1.00 0.00 C ATOM 327 CE1 TYR A 23 -2.682 -9.612 3.480 1.00 0.00 C ATOM 328 CE2 TYR A 23 -1.123 -8.134 4.535 1.00 0.00 C ATOM 329 CZ TYR A 23 -1.953 -9.235 4.588 1.00 0.00 C ATOM 330 OH TYR A 23 -2.052 -9.959 5.753 1.00 0.00 O ATOM 0 H TYR A 23 -1.442 -4.679 1.884 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.690 -5.610 -0.311 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.679 -7.675 0.112 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.650 -6.509 0.919 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.148 -9.181 1.446 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.375 -6.546 3.326 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.331 -10.474 3.525 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.552 -7.842 5.404 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.473 -9.561 6.436 1.00 0.00 H new ATOM 340 N PRO A 24 -4.859 -6.700 -0.006 1.00 0.00 N ATOM 341 CA PRO A 24 -4.390 -6.561 -1.372 1.00 0.00 C ATOM 342 C PRO A 24 -4.873 -5.286 -2.088 1.00 0.00 C ATOM 343 O PRO A 24 -5.253 -5.352 -3.260 1.00 0.00 O ATOM 344 CB PRO A 24 -5.022 -7.798 -1.999 1.00 0.00 C ATOM 345 CG PRO A 24 -6.347 -7.940 -1.306 1.00 0.00 C ATOM 346 CD PRO A 24 -6.228 -7.221 0.023 1.00 0.00 C ATOM 0 HA PRO A 24 -3.305 -6.479 -1.439 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.148 -7.676 -3.075 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -4.400 -8.680 -1.849 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.146 -7.508 -1.908 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.594 -8.991 -1.156 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.962 -6.421 0.116 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.385 -7.897 0.863 1.00 0.00 H new ATOM 354 N VAL A 25 -4.856 -4.120 -1.424 1.00 0.00 N ATOM 355 CA VAL A 25 -5.308 -2.889 -2.077 1.00 0.00 C ATOM 356 C VAL A 25 -4.513 -1.684 -1.593 1.00 0.00 C ATOM 357 O VAL A 25 -4.204 -1.562 -0.414 1.00 0.00 O ATOM 358 CB VAL A 25 -6.807 -2.585 -1.819 1.00 0.00 C ATOM 359 CG1 VAL A 25 -7.326 -1.550 -2.807 1.00 0.00 C ATOM 360 CG2 VAL A 25 -7.667 -3.842 -1.863 1.00 0.00 C ATOM 0 H VAL A 25 -4.542 -4.007 -0.460 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.152 -3.058 -3.143 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.880 -2.178 -0.811 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.379 -1.352 -2.607 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.757 -0.627 -2.699 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.214 -1.929 -3.823 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.708 -3.577 -1.677 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.581 -4.307 -2.845 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.328 -4.542 -1.099 1.00 0.00 H new ATOM 370 N CYS A 26 -4.216 -0.781 -2.505 1.00 0.00 N ATOM 371 CA CYS A 26 -3.503 0.430 -2.168 1.00 0.00 C ATOM 372 C CYS A 26 -4.500 1.510 -1.767 1.00 0.00 C ATOM 373 O CYS A 26 -5.390 1.860 -2.545 1.00 0.00 O ATOM 374 CB CYS A 26 -2.669 0.896 -3.361 1.00 0.00 C ATOM 375 SG CYS A 26 -0.949 0.293 -3.368 1.00 0.00 S ATOM 0 H CYS A 26 -4.460 -0.866 -3.492 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.832 0.234 -1.332 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.158 0.570 -4.279 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.658 1.986 -3.376 1.00 0.00 H new ATOM 380 N LYS A 27 -4.354 2.035 -0.562 1.00 0.00 N ATOM 381 CA LYS A 27 -5.242 3.070 -0.067 1.00 0.00 C ATOM 382 C LYS A 27 -4.441 4.225 0.513 1.00 0.00 C ATOM 383 O LYS A 27 -4.699 5.379 0.116 1.00 0.00 O ATOM 384 CB LYS A 27 -6.194 2.494 0.991 1.00 0.00 C ATOM 385 CG LYS A 27 -6.902 3.555 1.823 1.00 0.00 C ATOM 386 CD LYS A 27 -7.714 4.506 0.959 1.00 0.00 C ATOM 387 CE LYS A 27 -7.767 5.897 1.570 1.00 0.00 C ATOM 388 NZ LYS A 27 -6.411 6.509 1.672 1.00 0.00 N ATOM 389 OXT LYS A 27 -3.576 3.975 1.370 1.00 0.00 O ATOM 0 H LYS A 27 -3.624 1.758 0.094 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.835 3.446 -0.901 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.942 1.875 0.495 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.630 1.840 1.656 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.559 3.071 2.546 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.165 4.122 2.392 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.275 4.560 -0.037 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.726 4.119 0.841 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.409 6.536 0.964 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.216 5.842 2.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.486 7.540 1.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.001 6.291 2.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -5.799 6.123 0.925 1.00 0.00 H new