USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 227 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 6 SER OG : rot 153:sc= 0.523 USER MOD Single : A 10 SER OG : rot -140:sc= -0.383 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 96:sc= 1.35 USER MOD ----------------------------------------------------------------- ATOM 60 N CYS A 4 7.018 4.605 2.115 1.00 0.00 N ATOM 61 CA CYS A 4 5.646 4.689 1.680 1.00 0.00 C ATOM 62 C CYS A 4 4.838 5.470 2.703 1.00 0.00 C ATOM 63 O CYS A 4 3.910 6.202 2.350 1.00 0.00 O ATOM 64 CB CYS A 4 5.084 3.280 1.529 1.00 0.00 C ATOM 65 SG CYS A 4 6.211 2.126 0.657 1.00 0.00 S ATOM 0 HA CYS A 4 5.590 5.203 0.720 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.862 2.879 2.518 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.140 3.331 0.987 1.00 0.00 H new ATOM 70 N ASP A 5 5.215 5.304 3.982 1.00 0.00 N ATOM 71 CA ASP A 5 4.577 5.968 5.131 1.00 0.00 C ATOM 72 C ASP A 5 3.114 5.584 5.273 1.00 0.00 C ATOM 73 O ASP A 5 2.295 6.345 5.789 1.00 0.00 O ATOM 74 CB ASP A 5 4.758 7.500 5.110 1.00 0.00 C ATOM 75 CG ASP A 5 6.177 7.936 5.415 1.00 0.00 C ATOM 76 OD1 ASP A 5 6.923 8.300 4.483 1.00 0.00 O ATOM 77 OD2 ASP A 5 6.585 7.925 6.595 1.00 0.00 O ATOM 0 H ASP A 5 5.986 4.693 4.251 1.00 0.00 H new ATOM 0 HA ASP A 5 5.098 5.603 6.016 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.470 7.880 4.130 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.082 7.950 5.837 1.00 0.00 H new ATOM 82 N SER A 6 2.808 4.384 4.866 1.00 0.00 N ATOM 83 CA SER A 6 1.483 3.853 4.969 1.00 0.00 C ATOM 84 C SER A 6 1.551 2.444 5.553 1.00 0.00 C ATOM 85 O SER A 6 2.159 1.554 4.958 1.00 0.00 O ATOM 86 CB SER A 6 0.802 3.864 3.604 1.00 0.00 C ATOM 87 OG SER A 6 0.706 5.199 3.116 1.00 0.00 O ATOM 0 H SER A 6 3.482 3.742 4.449 1.00 0.00 H new ATOM 0 HA SER A 6 0.885 4.474 5.636 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.368 3.252 2.902 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.192 3.424 3.681 1.00 0.00 H new ATOM 0 HG SER A 6 0.687 5.189 2.136 1.00 0.00 H new ATOM 93 N PRO A 7 0.958 2.239 6.745 1.00 0.00 N ATOM 94 CA PRO A 7 1.020 0.956 7.450 1.00 0.00 C ATOM 95 C PRO A 7 0.271 -0.166 6.728 1.00 0.00 C ATOM 96 O PRO A 7 0.702 -1.331 6.750 1.00 0.00 O ATOM 97 CB PRO A 7 0.375 1.254 8.811 1.00 0.00 C ATOM 98 CG PRO A 7 -0.483 2.451 8.581 1.00 0.00 C ATOM 99 CD PRO A 7 0.189 3.251 7.503 1.00 0.00 C ATOM 0 HA PRO A 7 2.045 0.594 7.522 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.215 0.407 9.161 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.131 1.451 9.571 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.488 2.157 8.278 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.585 3.038 9.494 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.538 3.759 6.869 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.840 4.019 7.921 1.00 0.00 H new ATOM 107 N PHE A 8 -0.829 0.176 6.089 1.00 0.00 N ATOM 108 CA PHE A 8 -1.634 -0.785 5.378 1.00 0.00 C ATOM 109 C PHE A 8 -2.536 -0.066 4.403 1.00 0.00 C ATOM 110 O PHE A 8 -2.792 1.136 4.543 1.00 0.00 O ATOM 111 CB PHE A 8 -2.491 -1.652 6.350 1.00 0.00 C ATOM 112 CG PHE A 8 -3.546 -0.896 7.141 1.00 0.00 C ATOM 113 CD1 PHE A 8 -4.842 -0.777 6.659 1.00 0.00 C ATOM 114 CD2 PHE A 8 -3.241 -0.319 8.362 1.00 0.00 C ATOM 115 CE1 PHE A 8 -5.807 -0.097 7.375 1.00 0.00 C ATOM 116 CE2 PHE A 8 -4.201 0.364 9.081 1.00 0.00 C ATOM 117 CZ PHE A 8 -5.486 0.474 8.587 1.00 0.00 C ATOM 0 H PHE A 8 -1.187 1.130 6.050 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.963 -1.455 4.840 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.985 -2.434 5.773 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.822 -2.149 7.052 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.100 -1.223 5.710 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -2.239 -0.404 8.757 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -6.811 -0.013 6.986 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.947 0.813 10.030 1.00 0.00 H new ATOM 0 HZ PHE A 8 -6.238 1.007 9.150 1.00 0.00 H new ATOM 127 N CYS A 9 -3.004 -0.788 3.446 1.00 0.00 N ATOM 128 CA CYS A 9 -3.943 -0.293 2.470 1.00 0.00 C ATOM 129 C CYS A 9 -5.078 -1.303 2.394 1.00 0.00 C ATOM 130 O CYS A 9 -5.066 -2.285 3.135 1.00 0.00 O ATOM 131 CB CYS A 9 -3.270 -0.202 1.103 1.00 0.00 C ATOM 132 SG CYS A 9 -1.728 0.778 1.050 1.00 0.00 S ATOM 0 H CYS A 9 -2.745 -1.765 3.307 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.304 0.696 2.751 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.050 -1.212 0.757 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.979 0.229 0.396 1.00 0.00 H new ATOM 137 N SER A 10 -6.029 -1.084 1.537 1.00 0.00 N ATOM 138 CA SER A 10 -7.099 -2.022 1.315 1.00 0.00 C ATOM 139 C SER A 10 -7.440 -2.017 -0.161 1.00 0.00 C ATOM 140 O SER A 10 -6.924 -1.184 -0.879 1.00 0.00 O ATOM 141 CB SER A 10 -8.316 -1.659 2.182 1.00 0.00 C ATOM 142 OG SER A 10 -8.676 -0.291 2.012 1.00 0.00 O ATOM 0 H SER A 10 -6.089 -0.242 0.964 1.00 0.00 H new ATOM 0 HA SER A 10 -6.790 -3.027 1.604 1.00 0.00 H new ATOM 0 HB2 SER A 10 -9.159 -2.296 1.916 1.00 0.00 H new ATOM 0 HB3 SER A 10 -8.090 -1.851 3.231 1.00 0.00 H new ATOM 0 HG SER A 10 -8.929 0.091 2.878 1.00 0.00 H new ATOM 148 N LEU A 11 -8.267 -2.954 -0.606 1.00 0.00 N ATOM 149 CA LEU A 11 -8.722 -3.035 -2.010 1.00 0.00 C ATOM 150 C LEU A 11 -9.288 -1.701 -2.483 1.00 0.00 C ATOM 151 O LEU A 11 -8.991 -1.228 -3.587 1.00 0.00 O ATOM 152 CB LEU A 11 -9.824 -4.099 -2.135 1.00 0.00 C ATOM 153 CG LEU A 11 -9.434 -5.545 -1.838 1.00 0.00 C ATOM 154 CD1 LEU A 11 -10.683 -6.405 -1.722 1.00 0.00 C ATOM 155 CD2 LEU A 11 -8.546 -6.089 -2.944 1.00 0.00 C ATOM 0 H LEU A 11 -8.649 -3.688 -0.010 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.861 -3.297 -2.626 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -10.637 -3.824 -1.464 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -10.220 -4.057 -3.150 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.886 -5.571 -0.896 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.397 -7.435 -1.510 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.310 -6.029 -0.914 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.238 -6.368 -2.659 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.276 -7.121 -2.719 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.082 -6.053 -3.892 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.642 -5.484 -3.015 1.00 0.00 H new ATOM 167 N PHE A 12 -10.074 -1.101 -1.627 1.00 0.00 N ATOM 168 CA PHE A 12 -10.777 0.118 -1.933 1.00 0.00 C ATOM 169 C PHE A 12 -9.895 1.332 -1.695 1.00 0.00 C ATOM 170 O PHE A 12 -9.952 2.308 -2.440 1.00 0.00 O ATOM 171 CB PHE A 12 -12.048 0.203 -1.085 1.00 0.00 C ATOM 172 CG PHE A 12 -12.936 -1.006 -1.214 1.00 0.00 C ATOM 173 CD1 PHE A 12 -12.932 -1.999 -0.237 1.00 0.00 C ATOM 174 CD2 PHE A 12 -13.756 -1.162 -2.313 1.00 0.00 C ATOM 175 CE1 PHE A 12 -13.736 -3.113 -0.365 1.00 0.00 C ATOM 176 CE2 PHE A 12 -14.563 -2.274 -2.444 1.00 0.00 C ATOM 177 CZ PHE A 12 -14.553 -3.249 -1.469 1.00 0.00 C ATOM 0 H PHE A 12 -10.246 -1.450 -0.684 1.00 0.00 H new ATOM 0 HA PHE A 12 -11.049 0.109 -2.988 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -11.770 0.330 -0.039 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -12.611 1.090 -1.375 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -12.294 -1.896 0.628 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -13.766 -0.403 -3.081 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -13.726 -3.878 0.398 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -15.201 -2.380 -3.309 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.185 -4.119 -1.569 1.00 0.00 H new ATOM 187 N ARG A 13 -9.091 1.282 -0.652 1.00 0.00 N ATOM 188 CA ARG A 13 -8.190 2.367 -0.339 1.00 0.00 C ATOM 189 C ARG A 13 -6.760 1.976 -0.639 1.00 0.00 C ATOM 190 O ARG A 13 -6.058 1.415 0.210 1.00 0.00 O ATOM 191 CB ARG A 13 -8.328 2.874 1.120 1.00 0.00 C ATOM 192 CG ARG A 13 -9.550 3.762 1.419 1.00 0.00 C ATOM 193 CD ARG A 13 -10.879 3.039 1.278 1.00 0.00 C ATOM 194 NE ARG A 13 -11.022 1.931 2.235 1.00 0.00 N ATOM 195 CZ ARG A 13 -12.156 1.255 2.455 1.00 0.00 C ATOM 196 NH1 ARG A 13 -13.276 1.605 1.842 1.00 0.00 N ATOM 197 NH2 ARG A 13 -12.171 0.238 3.296 1.00 0.00 N ATOM 0 H ARG A 13 -9.045 0.495 -0.005 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.474 3.201 -0.981 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.364 2.008 1.781 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.428 3.433 1.375 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.465 4.153 2.433 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.539 4.619 0.745 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -11.693 3.749 1.425 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -10.973 2.653 0.263 1.00 0.00 H new ATOM 0 HE ARG A 13 -10.197 1.658 2.770 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -13.279 2.395 1.197 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -14.136 1.085 2.015 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -11.316 -0.035 3.781 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.037 -0.275 3.461 1.00 0.00 H new ATOM 211 N ILE A 14 -6.356 2.207 -1.860 1.00 0.00 N ATOM 212 CA ILE A 14 -4.991 1.934 -2.297 1.00 0.00 C ATOM 213 C ILE A 14 -4.257 3.238 -2.526 1.00 0.00 C ATOM 214 O ILE A 14 -3.070 3.255 -2.876 1.00 0.00 O ATOM 215 CB ILE A 14 -4.936 1.097 -3.600 1.00 0.00 C ATOM 216 CG1 ILE A 14 -5.839 1.709 -4.678 1.00 0.00 C ATOM 217 CG2 ILE A 14 -5.288 -0.361 -3.342 1.00 0.00 C ATOM 218 CD1 ILE A 14 -5.756 1.019 -6.011 1.00 0.00 C ATOM 0 H ILE A 14 -6.957 2.591 -2.589 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.517 1.353 -1.506 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.910 1.120 -3.969 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -6.872 1.682 -4.330 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.573 2.758 -4.807 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.239 -0.918 -4.278 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -4.581 -0.786 -2.630 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -6.297 -0.425 -2.934 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.424 1.512 -6.718 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.733 1.069 -6.383 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.051 -0.024 -5.900 1.00 0.00 H new ATOM 230 N GLY A 15 -4.968 4.327 -2.303 1.00 0.00 N ATOM 231 CA GLY A 15 -4.431 5.652 -2.509 1.00 0.00 C ATOM 232 C GLY A 15 -3.541 6.115 -1.380 1.00 0.00 C ATOM 233 O GLY A 15 -3.068 7.246 -1.391 1.00 0.00 O ATOM 0 H GLY A 15 -5.933 4.314 -1.974 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.864 5.667 -3.440 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -5.254 6.357 -2.626 1.00 0.00 H new ATOM 237 N LEU A 16 -3.329 5.242 -0.399 1.00 0.00 N ATOM 238 CA LEU A 16 -2.413 5.514 0.710 1.00 0.00 C ATOM 239 C LEU A 16 -0.990 5.643 0.186 1.00 0.00 C ATOM 240 O LEU A 16 -0.152 6.330 0.771 1.00 0.00 O ATOM 241 CB LEU A 16 -2.456 4.401 1.789 1.00 0.00 C ATOM 242 CG LEU A 16 -3.684 4.318 2.723 1.00 0.00 C ATOM 243 CD1 LEU A 16 -3.877 5.610 3.500 1.00 0.00 C ATOM 244 CD2 LEU A 16 -4.945 3.943 1.977 1.00 0.00 C ATOM 0 H LEU A 16 -3.784 4.330 -0.348 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.734 6.447 1.173 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.364 3.442 1.278 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.571 4.514 2.416 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.482 3.520 3.437 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.749 5.518 4.147 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.993 5.805 4.107 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.027 6.435 2.803 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.781 3.897 2.675 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.152 4.692 1.212 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.813 2.969 1.505 1.00 0.00 H new ATOM 256 N CYS A 17 -0.726 4.986 -0.906 1.00 0.00 N ATOM 257 CA CYS A 17 0.561 5.038 -1.512 1.00 0.00 C ATOM 258 C CYS A 17 0.441 5.561 -2.930 1.00 0.00 C ATOM 259 O CYS A 17 0.202 4.805 -3.875 1.00 0.00 O ATOM 260 CB CYS A 17 1.211 3.668 -1.476 1.00 0.00 C ATOM 261 SG CYS A 17 1.402 2.989 0.208 1.00 0.00 S ATOM 0 H CYS A 17 -1.401 4.400 -1.397 1.00 0.00 H new ATOM 0 HA CYS A 17 1.199 5.722 -0.953 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.614 2.977 -2.071 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.192 3.729 -1.947 1.00 0.00 H new ATOM 266 N GLY A 18 0.550 6.860 -3.066 1.00 0.00 N ATOM 267 CA GLY A 18 0.405 7.494 -4.348 1.00 0.00 C ATOM 268 C GLY A 18 1.692 7.524 -5.128 1.00 0.00 C ATOM 269 O GLY A 18 2.479 8.461 -5.003 1.00 0.00 O ATOM 0 H GLY A 18 0.740 7.501 -2.296 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.354 6.967 -4.926 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.046 8.514 -4.206 1.00 0.00 H new ATOM 273 N ASP A 19 1.934 6.449 -5.860 1.00 0.00 N ATOM 274 CA ASP A 19 3.070 6.248 -6.781 1.00 0.00 C ATOM 275 C ASP A 19 4.383 6.004 -6.071 1.00 0.00 C ATOM 276 O ASP A 19 5.299 5.414 -6.634 1.00 0.00 O ATOM 277 CB ASP A 19 3.172 7.369 -7.802 1.00 0.00 C ATOM 278 CG ASP A 19 4.232 7.111 -8.858 1.00 0.00 C ATOM 279 OD1 ASP A 19 4.070 6.166 -9.650 1.00 0.00 O ATOM 280 OD2 ASP A 19 5.232 7.866 -8.926 1.00 0.00 O ATOM 0 H ASP A 19 1.314 5.639 -5.835 1.00 0.00 H new ATOM 0 HA ASP A 19 2.856 5.328 -7.325 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.205 7.499 -8.289 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.398 8.303 -7.288 1.00 0.00 H new ATOM 285 N LYS A 20 4.445 6.412 -4.826 1.00 0.00 N ATOM 286 CA LYS A 20 5.629 6.216 -3.990 1.00 0.00 C ATOM 287 C LYS A 20 5.911 4.740 -3.863 1.00 0.00 C ATOM 288 O LYS A 20 7.060 4.293 -3.907 1.00 0.00 O ATOM 289 CB LYS A 20 5.396 6.766 -2.595 1.00 0.00 C ATOM 290 CG LYS A 20 5.075 8.236 -2.539 1.00 0.00 C ATOM 291 CD LYS A 20 4.898 8.650 -1.110 1.00 0.00 C ATOM 292 CE LYS A 20 4.467 10.093 -0.983 1.00 0.00 C ATOM 293 NZ LYS A 20 4.264 10.465 0.430 1.00 0.00 N ATOM 0 H LYS A 20 3.679 6.892 -4.353 1.00 0.00 H new ATOM 0 HA LYS A 20 6.466 6.736 -4.456 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.578 6.212 -2.134 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.286 6.580 -1.993 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.877 8.813 -3.000 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.167 8.443 -3.105 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.155 8.008 -0.637 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.835 8.504 -0.572 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.222 10.742 -1.428 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.543 10.250 -1.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.969 11.460 0.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.527 9.860 0.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.153 10.337 0.954 1.00 0.00 H new ATOM 307 N CYS A 21 4.841 4.002 -3.723 1.00 0.00 N ATOM 308 CA CYS A 21 4.870 2.583 -3.569 1.00 0.00 C ATOM 309 C CYS A 21 3.546 2.054 -4.088 1.00 0.00 C ATOM 310 O CYS A 21 2.685 2.850 -4.510 1.00 0.00 O ATOM 311 CB CYS A 21 5.003 2.212 -2.091 1.00 0.00 C ATOM 312 SG CYS A 21 6.416 2.921 -1.192 1.00 0.00 S ATOM 0 H CYS A 21 3.898 4.391 -3.714 1.00 0.00 H new ATOM 0 HA CYS A 21 5.716 2.160 -4.111 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.089 2.516 -1.581 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.064 1.126 -2.017 1.00 0.00 H new ATOM 317 N THR A 22 3.367 0.762 -4.058 1.00 0.00 N ATOM 318 CA THR A 22 2.141 0.156 -4.475 1.00 0.00 C ATOM 319 C THR A 22 1.558 -0.680 -3.341 1.00 0.00 C ATOM 320 O THR A 22 2.280 -1.419 -2.658 1.00 0.00 O ATOM 321 CB THR A 22 2.369 -0.727 -5.720 1.00 0.00 C ATOM 322 OG1 THR A 22 2.915 0.082 -6.764 1.00 0.00 O ATOM 323 CG2 THR A 22 1.065 -1.347 -6.208 1.00 0.00 C ATOM 0 H THR A 22 4.075 0.099 -3.741 1.00 0.00 H new ATOM 0 HA THR A 22 1.435 0.945 -4.734 1.00 0.00 H new ATOM 0 HB THR A 22 3.053 -1.532 -5.451 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.891 -0.005 -6.769 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.261 -1.963 -7.086 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.639 -1.966 -5.419 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.362 -0.556 -6.469 1.00 0.00 H new ATOM 331 N CYS A 23 0.280 -0.520 -3.111 1.00 0.00 N ATOM 332 CA CYS A 23 -0.413 -1.311 -2.141 1.00 0.00 C ATOM 333 C CYS A 23 -0.791 -2.643 -2.766 1.00 0.00 C ATOM 334 O CYS A 23 -1.336 -2.687 -3.880 1.00 0.00 O ATOM 335 CB CYS A 23 -1.676 -0.600 -1.668 1.00 0.00 C ATOM 336 SG CYS A 23 -1.404 1.054 -0.938 1.00 0.00 S ATOM 0 H CYS A 23 -0.304 0.163 -3.593 1.00 0.00 H new ATOM 0 HA CYS A 23 0.240 -1.468 -1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.357 -0.500 -2.513 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.174 -1.229 -0.930 1.00 0.00 H new ATOM 341 N VAL A 24 -0.465 -3.706 -2.093 1.00 0.00 N ATOM 342 CA VAL A 24 -0.801 -5.040 -2.527 1.00 0.00 C ATOM 343 C VAL A 24 -1.774 -5.631 -1.515 1.00 0.00 C ATOM 344 O VAL A 24 -1.353 -6.061 -0.454 1.00 0.00 O ATOM 345 CB VAL A 24 0.467 -5.945 -2.612 1.00 0.00 C ATOM 346 CG1 VAL A 24 0.109 -7.356 -3.061 1.00 0.00 C ATOM 347 CG2 VAL A 24 1.502 -5.333 -3.549 1.00 0.00 C ATOM 0 H VAL A 24 0.050 -3.676 -1.213 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.245 -4.993 -3.521 1.00 0.00 H new ATOM 0 HB VAL A 24 0.898 -6.010 -1.613 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.013 -7.962 -3.111 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.587 -7.799 -2.348 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.356 -7.317 -4.046 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.379 -5.979 -3.595 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.074 -5.231 -4.546 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.794 -4.351 -3.177 1.00 0.00 H new ATOM 357 N PRO A 25 -3.094 -5.561 -1.785 1.00 0.00 N ATOM 358 CA PRO A 25 -4.132 -6.086 -0.882 1.00 0.00 C ATOM 359 C PRO A 25 -4.225 -7.606 -0.909 1.00 0.00 C ATOM 360 O PRO A 25 -4.305 -8.220 -1.989 1.00 0.00 O ATOM 361 CB PRO A 25 -5.427 -5.462 -1.423 1.00 0.00 C ATOM 362 CG PRO A 25 -4.987 -4.441 -2.422 1.00 0.00 C ATOM 363 CD PRO A 25 -3.697 -4.952 -2.970 1.00 0.00 C ATOM 0 HA PRO A 25 -3.921 -5.837 0.158 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -6.063 -6.216 -1.886 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -6.007 -5.004 -0.622 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -5.728 -4.319 -3.212 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -4.856 -3.465 -1.955 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -3.850 -5.676 -3.770 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -3.080 -4.152 -3.378 1.00 0.00 H new ATOM 371 N LEU A 26 -4.204 -8.216 0.266 1.00 0.00 N ATOM 372 CA LEU A 26 -4.286 -9.650 0.383 1.00 0.00 C ATOM 373 C LEU A 26 -4.883 -10.069 1.746 1.00 0.00 C ATOM 374 O LEU A 26 -4.242 -9.911 2.779 1.00 0.00 O ATOM 375 CB LEU A 26 -2.896 -10.346 0.152 1.00 0.00 C ATOM 376 CG LEU A 26 -1.752 -10.124 1.183 1.00 0.00 C ATOM 377 CD1 LEU A 26 -0.593 -11.056 0.892 1.00 0.00 C ATOM 378 CD2 LEU A 26 -1.245 -8.695 1.182 1.00 0.00 C ATOM 0 H LEU A 26 -4.130 -7.726 1.158 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.957 -9.990 -0.406 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.074 -11.419 0.087 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.526 -10.024 -0.822 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.171 -10.337 2.167 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.200 -10.889 1.621 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.933 -12.090 0.955 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.211 -10.860 -0.110 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.448 -8.591 1.918 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.860 -8.446 0.193 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.062 -8.019 1.434 1.00 0.00 H new ATOM 390 N PRO A 27 -6.152 -10.532 1.794 1.00 0.00 N ATOM 391 CA PRO A 27 -7.084 -10.530 0.659 1.00 0.00 C ATOM 392 C PRO A 27 -7.785 -9.168 0.503 1.00 0.00 C ATOM 393 O PRO A 27 -8.155 -8.774 -0.603 1.00 0.00 O ATOM 394 CB PRO A 27 -8.119 -11.613 1.049 1.00 0.00 C ATOM 395 CG PRO A 27 -7.565 -12.266 2.274 1.00 0.00 C ATOM 396 CD PRO A 27 -6.744 -11.215 2.942 1.00 0.00 C ATOM 0 HA PRO A 27 -6.581 -10.719 -0.290 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -9.095 -11.171 1.247 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -8.254 -12.336 0.245 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -8.363 -12.617 2.928 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -6.959 -13.135 2.017 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -7.352 -10.544 3.549 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -5.987 -11.642 3.600 1.00 0.00 H new ATOM 404 N ILE A 28 -7.964 -8.457 1.615 1.00 0.00 N ATOM 405 CA ILE A 28 -8.608 -7.147 1.585 1.00 0.00 C ATOM 406 C ILE A 28 -7.591 -6.069 1.900 1.00 0.00 C ATOM 407 O ILE A 28 -7.417 -5.118 1.138 1.00 0.00 O ATOM 408 CB ILE A 28 -9.792 -7.029 2.593 1.00 0.00 C ATOM 409 CG1 ILE A 28 -10.871 -8.075 2.293 1.00 0.00 C ATOM 410 CG2 ILE A 28 -10.395 -5.617 2.554 1.00 0.00 C ATOM 411 CD1 ILE A 28 -12.065 -8.011 3.225 1.00 0.00 C ATOM 0 H ILE A 28 -7.673 -8.765 2.543 1.00 0.00 H new ATOM 0 HA ILE A 28 -9.013 -7.021 0.581 1.00 0.00 H new ATOM 0 HB ILE A 28 -9.403 -7.215 3.594 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -11.216 -7.943 1.267 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -10.427 -9.069 2.355 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -11.220 -5.554 3.264 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -9.630 -4.887 2.820 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -10.764 -5.406 1.550 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -12.784 -8.782 2.949 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -11.735 -8.174 4.251 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -12.536 -7.031 3.147 1.00 0.00 H new ATOM 423 N PHE A 29 -6.931 -6.220 3.017 1.00 0.00 N ATOM 424 CA PHE A 29 -5.937 -5.282 3.446 1.00 0.00 C ATOM 425 C PHE A 29 -4.609 -5.652 2.878 1.00 0.00 C ATOM 426 O PHE A 29 -4.289 -6.836 2.724 1.00 0.00 O ATOM 427 CB PHE A 29 -5.891 -5.171 4.968 1.00 0.00 C ATOM 428 CG PHE A 29 -7.143 -4.579 5.537 1.00 0.00 C ATOM 429 CD1 PHE A 29 -7.308 -3.210 5.579 1.00 0.00 C ATOM 430 CD2 PHE A 29 -8.156 -5.385 6.015 1.00 0.00 C ATOM 431 CE1 PHE A 29 -8.459 -2.654 6.086 1.00 0.00 C ATOM 432 CE2 PHE A 29 -9.310 -4.836 6.523 1.00 0.00 C ATOM 433 CZ PHE A 29 -9.461 -3.471 6.558 1.00 0.00 C ATOM 0 H PHE A 29 -7.071 -7.003 3.656 1.00 0.00 H new ATOM 0 HA PHE A 29 -6.207 -4.295 3.070 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.733 -6.161 5.397 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.038 -4.558 5.259 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -6.523 -2.567 5.209 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -8.041 -6.459 5.990 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -8.576 -1.581 6.114 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -10.096 -5.477 6.894 1.00 0.00 H new ATOM 0 HZ PHE A 29 -10.367 -3.039 6.956 1.00 0.00 H new ATOM 443 N GLY A 30 -3.844 -4.676 2.550 1.00 0.00 N ATOM 444 CA GLY A 30 -2.627 -4.938 1.905 1.00 0.00 C ATOM 445 C GLY A 30 -1.470 -4.233 2.470 1.00 0.00 C ATOM 446 O GLY A 30 -1.614 -3.289 3.254 1.00 0.00 O ATOM 0 H GLY A 30 -4.046 -3.691 2.721 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.435 -6.010 1.942 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.723 -4.667 0.854 1.00 0.00 H new ATOM 450 N LEU A 31 -0.327 -4.669 2.034 1.00 0.00 N ATOM 451 CA LEU A 31 0.929 -4.107 2.412 1.00 0.00 C ATOM 452 C LEU A 31 1.265 -3.063 1.384 1.00 0.00 C ATOM 453 O LEU A 31 0.706 -3.081 0.281 1.00 0.00 O ATOM 454 CB LEU A 31 2.015 -5.193 2.372 1.00 0.00 C ATOM 455 CG LEU A 31 1.737 -6.471 3.166 1.00 0.00 C ATOM 456 CD1 LEU A 31 2.886 -7.452 3.017 1.00 0.00 C ATOM 457 CD2 LEU A 31 1.499 -6.155 4.623 1.00 0.00 C ATOM 0 H LEU A 31 -0.243 -5.451 1.385 1.00 0.00 H new ATOM 0 HA LEU A 31 0.877 -3.688 3.417 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.183 -5.469 1.331 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.944 -4.759 2.740 1.00 0.00 H new ATOM 0 HG LEU A 31 0.835 -6.931 2.764 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.670 -8.355 3.589 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.010 -7.710 1.965 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.804 -6.997 3.390 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.303 -7.078 5.168 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.381 -5.668 5.039 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.640 -5.490 4.716 1.00 0.00 H new ATOM 469 N CYS A 32 2.137 -2.175 1.704 1.00 0.00 N ATOM 470 CA CYS A 32 2.557 -1.206 0.750 1.00 0.00 C ATOM 471 C CYS A 32 4.034 -1.388 0.499 1.00 0.00 C ATOM 472 O CYS A 32 4.848 -1.285 1.421 1.00 0.00 O ATOM 473 CB CYS A 32 2.233 0.218 1.192 1.00 0.00 C ATOM 474 SG CYS A 32 2.661 1.443 -0.073 1.00 0.00 S ATOM 0 H CYS A 32 2.576 -2.097 2.621 1.00 0.00 H new ATOM 0 HA CYS A 32 2.006 -1.360 -0.178 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.170 0.292 1.422 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.774 0.443 2.111 1.00 0.00 H new ATOM 479 N VAL A 33 4.374 -1.702 -0.721 1.00 0.00 N ATOM 480 CA VAL A 33 5.738 -1.986 -1.083 1.00 0.00 C ATOM 481 C VAL A 33 6.143 -1.147 -2.306 1.00 0.00 C ATOM 482 O VAL A 33 5.346 -0.973 -3.242 1.00 0.00 O ATOM 483 CB VAL A 33 5.920 -3.519 -1.363 1.00 0.00 C ATOM 484 CG1 VAL A 33 5.054 -3.991 -2.520 1.00 0.00 C ATOM 485 CG2 VAL A 33 7.379 -3.892 -1.588 1.00 0.00 C ATOM 0 H VAL A 33 3.713 -1.769 -1.495 1.00 0.00 H new ATOM 0 HA VAL A 33 6.391 -1.717 -0.253 1.00 0.00 H new ATOM 0 HB VAL A 33 5.585 -4.038 -0.465 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.211 -5.058 -2.680 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.005 -3.809 -2.287 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.325 -3.445 -3.424 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.456 -4.963 -1.778 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.767 -3.343 -2.446 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.960 -3.638 -0.702 1.00 0.00 H new ATOM 495 N PRO A 34 7.324 -0.526 -2.272 1.00 0.00 N ATOM 496 CA PRO A 34 7.825 0.239 -3.398 1.00 0.00 C ATOM 497 C PRO A 34 8.310 -0.646 -4.544 1.00 0.00 C ATOM 498 O PRO A 34 8.978 -1.668 -4.323 1.00 0.00 O ATOM 499 CB PRO A 34 8.984 1.047 -2.809 1.00 0.00 C ATOM 500 CG PRO A 34 9.435 0.279 -1.616 1.00 0.00 C ATOM 501 CD PRO A 34 8.242 -0.481 -1.108 1.00 0.00 C ATOM 0 HA PRO A 34 7.044 0.859 -3.838 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.792 1.160 -3.532 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.662 2.051 -2.532 1.00 0.00 H new ATOM 0 HG2 PRO A 34 10.244 -0.403 -1.879 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.821 0.950 -0.848 1.00 0.00 H new ATOM 0 HD2 PRO A 34 8.518 -1.483 -0.778 1.00 0.00 H new ATOM 0 HD3 PRO A 34 7.782 0.020 -0.256 1.00 0.00 H new ATOM 509 N ASP A 35 7.954 -0.269 -5.758 1.00 0.00 N ATOM 510 CA ASP A 35 8.401 -0.974 -6.954 1.00 0.00 C ATOM 511 C ASP A 35 9.829 -0.595 -7.202 1.00 0.00 C ATOM 512 O ASP A 35 10.681 -1.434 -7.490 1.00 0.00 O ATOM 513 CB ASP A 35 7.582 -0.566 -8.189 1.00 0.00 C ATOM 514 CG ASP A 35 6.119 -0.895 -8.099 1.00 0.00 C ATOM 515 OD1 ASP A 35 5.668 -1.885 -8.738 1.00 0.00 O ATOM 516 OD2 ASP A 35 5.380 -0.158 -7.427 1.00 0.00 O ATOM 0 H ASP A 35 7.350 0.531 -5.947 1.00 0.00 H new ATOM 0 HA ASP A 35 8.279 -2.045 -6.795 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.692 0.507 -8.345 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.000 -1.060 -9.066 1.00 0.00 H new