USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -115:sc= 0.0519 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 169:sc= 0.975 (180deg=0.874) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 170:sc= 0.419 USER MOD Single : A 25 ASN : amide:sc= 0.261 K(o=0.26,f=-3.1!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.170 -3.977 12.050 1.00 0.00 N ATOM 2 CA GLY A 1 -7.764 -3.089 10.935 1.00 0.00 C ATOM 3 C GLY A 1 -8.212 -3.616 9.574 1.00 0.00 C ATOM 4 O GLY A 1 -8.658 -4.760 9.462 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.850 -3.480 12.660 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.613 -4.836 11.666 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.332 -4.239 12.608 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.186 -2.097 11.093 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.680 -2.979 10.939 1.00 0.00 H new ATOM 10 N VAL A 2 -8.087 -2.793 8.526 1.00 0.00 N ATOM 11 CA VAL A 2 -8.428 -3.104 7.122 1.00 0.00 C ATOM 12 C VAL A 2 -7.472 -2.340 6.205 1.00 0.00 C ATOM 13 O VAL A 2 -6.872 -1.352 6.630 1.00 0.00 O ATOM 14 CB VAL A 2 -9.895 -2.750 6.750 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.916 -3.646 7.467 1.00 0.00 C ATOM 16 CG2 VAL A 2 -10.248 -1.271 6.998 1.00 0.00 C ATOM 0 H VAL A 2 -7.728 -1.844 8.633 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.327 -4.182 6.994 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.957 -2.934 5.677 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.925 -3.357 7.172 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.742 -4.687 7.193 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.807 -3.531 8.545 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.286 -1.093 6.717 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.112 -1.037 8.054 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.596 -0.636 6.399 1.00 0.00 H new ATOM 26 N CYS A 3 -7.313 -2.785 4.959 1.00 0.00 N ATOM 27 CA CYS A 3 -6.527 -2.071 3.948 1.00 0.00 C ATOM 28 C CYS A 3 -7.448 -1.209 3.049 1.00 0.00 C ATOM 29 O CYS A 3 -8.312 -1.781 2.369 1.00 0.00 O ATOM 30 CB CYS A 3 -5.722 -3.099 3.133 1.00 0.00 C ATOM 31 SG CYS A 3 -4.902 -2.477 1.636 1.00 0.00 S ATOM 0 H CYS A 3 -7.726 -3.653 4.619 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.830 -1.385 4.430 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.963 -3.532 3.784 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.393 -3.908 2.844 1.00 0.00 H new ATOM 36 N PRO A 4 -7.295 0.136 3.033 1.00 0.00 N ATOM 37 CA PRO A 4 -8.001 1.035 2.118 1.00 0.00 C ATOM 38 C PRO A 4 -7.833 0.652 0.642 1.00 0.00 C ATOM 39 O PRO A 4 -6.759 0.233 0.212 1.00 0.00 O ATOM 40 CB PRO A 4 -7.441 2.433 2.398 1.00 0.00 C ATOM 41 CG PRO A 4 -7.059 2.357 3.872 1.00 0.00 C ATOM 42 CD PRO A 4 -6.541 0.928 4.001 1.00 0.00 C ATOM 0 HA PRO A 4 -9.076 0.980 2.291 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.580 2.657 1.768 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.182 3.210 2.212 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.296 3.091 4.133 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.914 2.540 4.523 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.472 0.881 3.795 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.688 0.550 5.013 1.00 0.00 H new ATOM 50 N LYS A 5 -8.900 0.824 -0.146 1.00 0.00 N ATOM 51 CA LYS A 5 -8.993 0.349 -1.542 1.00 0.00 C ATOM 52 C LYS A 5 -8.403 1.322 -2.591 1.00 0.00 C ATOM 53 O LYS A 5 -8.640 1.184 -3.795 1.00 0.00 O ATOM 54 CB LYS A 5 -10.462 -0.018 -1.839 1.00 0.00 C ATOM 55 CG LYS A 5 -10.979 -1.161 -0.948 1.00 0.00 C ATOM 56 CD LYS A 5 -12.412 -1.551 -1.333 1.00 0.00 C ATOM 57 CE LYS A 5 -12.904 -2.693 -0.434 1.00 0.00 C ATOM 58 NZ LYS A 5 -14.290 -3.107 -0.778 1.00 0.00 N ATOM 0 H LYS A 5 -9.742 1.306 0.169 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.363 -0.535 -1.635 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -11.089 0.862 -1.694 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -10.556 -0.308 -2.886 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -10.324 -2.027 -1.044 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -10.950 -0.854 0.097 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -13.072 -0.689 -1.234 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -12.446 -1.859 -2.378 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -12.234 -3.547 -0.532 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -12.867 -2.377 0.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -14.587 -3.880 -0.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -14.933 -2.298 -0.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -14.320 -3.432 -1.765 1.00 0.00 H new ATOM 72 N ILE A 6 -7.642 2.320 -2.138 1.00 0.00 N ATOM 73 CA ILE A 6 -6.974 3.339 -2.976 1.00 0.00 C ATOM 74 C ILE A 6 -5.681 2.809 -3.623 1.00 0.00 C ATOM 75 O ILE A 6 -5.027 1.906 -3.091 1.00 0.00 O ATOM 76 CB ILE A 6 -6.706 4.635 -2.166 1.00 0.00 C ATOM 77 CG1 ILE A 6 -5.867 4.380 -0.891 1.00 0.00 C ATOM 78 CG2 ILE A 6 -8.045 5.318 -1.828 1.00 0.00 C ATOM 79 CD1 ILE A 6 -5.319 5.659 -0.245 1.00 0.00 C ATOM 0 H ILE A 6 -7.462 2.453 -1.143 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.657 3.580 -3.790 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.109 5.301 -2.789 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.481 3.851 -0.163 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.033 3.724 -1.141 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.856 6.228 -1.259 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.568 5.569 -2.751 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.659 4.641 -1.235 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.742 5.400 0.643 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.677 6.179 -0.956 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.148 6.308 0.038 1.00 0.00 H new ATOM 91 N LEU A 7 -5.289 3.397 -4.762 1.00 0.00 N ATOM 92 CA LEU A 7 -4.023 3.114 -5.447 1.00 0.00 C ATOM 93 C LEU A 7 -2.922 4.029 -4.880 1.00 0.00 C ATOM 94 O LEU A 7 -2.693 5.140 -5.362 1.00 0.00 O ATOM 95 CB LEU A 7 -4.245 3.249 -6.971 1.00 0.00 C ATOM 96 CG LEU A 7 -3.040 2.832 -7.840 1.00 0.00 C ATOM 97 CD1 LEU A 7 -2.695 1.341 -7.694 1.00 0.00 C ATOM 98 CD2 LEU A 7 -3.342 3.137 -9.314 1.00 0.00 C ATOM 0 H LEU A 7 -5.856 4.097 -5.241 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.683 2.093 -5.271 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.106 2.643 -7.254 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.497 4.285 -7.197 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.179 3.405 -7.495 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.840 1.102 -8.327 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.449 1.125 -6.654 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.551 0.738 -7.997 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.491 2.843 -9.928 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.225 2.580 -9.627 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.524 4.205 -9.435 1.00 0.00 H new ATOM 110 N LYS A 8 -2.263 3.560 -3.816 1.00 0.00 N ATOM 111 CA LYS A 8 -1.258 4.296 -3.032 1.00 0.00 C ATOM 112 C LYS A 8 0.138 3.701 -3.290 1.00 0.00 C ATOM 113 O LYS A 8 0.334 2.501 -3.095 1.00 0.00 O ATOM 114 CB LYS A 8 -1.691 4.214 -1.547 1.00 0.00 C ATOM 115 CG LYS A 8 -1.214 5.361 -0.640 1.00 0.00 C ATOM 116 CD LYS A 8 0.289 5.356 -0.341 1.00 0.00 C ATOM 117 CE LYS A 8 0.620 6.470 0.662 1.00 0.00 C ATOM 118 NZ LYS A 8 2.061 6.464 1.030 1.00 0.00 N ATOM 0 H LYS A 8 -2.420 2.617 -3.460 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.196 5.345 -3.321 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.780 4.176 -1.508 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.324 3.274 -1.134 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.474 6.310 -1.109 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.759 5.311 0.303 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.586 4.389 0.064 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.853 5.503 -1.262 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.357 7.437 0.233 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.014 6.345 1.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.289 7.332 1.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.264 5.635 1.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.640 6.421 0.167 1.00 0.00 H new ATOM 132 N LYS A 9 1.105 4.491 -3.769 1.00 0.00 N ATOM 133 CA LYS A 9 2.449 3.988 -4.114 1.00 0.00 C ATOM 134 C LYS A 9 3.294 3.671 -2.864 1.00 0.00 C ATOM 135 O LYS A 9 3.043 4.188 -1.772 1.00 0.00 O ATOM 136 CB LYS A 9 3.158 5.006 -5.026 1.00 0.00 C ATOM 137 CG LYS A 9 4.214 4.375 -5.948 1.00 0.00 C ATOM 138 CD LYS A 9 4.788 5.410 -6.923 1.00 0.00 C ATOM 139 CE LYS A 9 5.760 4.726 -7.895 1.00 0.00 C ATOM 140 NZ LYS A 9 6.321 5.688 -8.880 1.00 0.00 N ATOM 0 H LYS A 9 0.985 5.491 -3.929 1.00 0.00 H new ATOM 0 HA LYS A 9 2.333 3.046 -4.649 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.412 5.515 -5.637 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.636 5.765 -4.407 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.019 3.952 -5.347 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.768 3.553 -6.507 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.980 5.887 -7.478 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.304 6.196 -6.371 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.572 4.265 -7.333 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.243 3.925 -8.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.973 5.190 -9.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.548 6.109 -9.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.836 6.439 -8.377 1.00 0.00 H new ATOM 154 N CYS A 10 4.323 2.844 -3.035 1.00 0.00 N ATOM 155 CA CYS A 10 5.183 2.342 -1.948 1.00 0.00 C ATOM 156 C CYS A 10 6.530 1.761 -2.413 1.00 0.00 C ATOM 157 O CYS A 10 6.697 1.356 -3.566 1.00 0.00 O ATOM 158 CB CYS A 10 4.406 1.290 -1.134 1.00 0.00 C ATOM 159 SG CYS A 10 3.871 -0.174 -2.062 1.00 0.00 S ATOM 0 H CYS A 10 4.594 2.492 -3.953 1.00 0.00 H new ATOM 0 HA CYS A 10 5.438 3.206 -1.335 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.032 0.964 -0.303 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.526 1.767 -0.702 1.00 0.00 H new ATOM 164 N ARG A 11 7.479 1.701 -1.472 1.00 0.00 N ATOM 165 CA ARG A 11 8.760 0.985 -1.571 1.00 0.00 C ATOM 166 C ARG A 11 8.767 -0.240 -0.637 1.00 0.00 C ATOM 167 O ARG A 11 9.402 -1.247 -0.957 1.00 0.00 O ATOM 168 CB ARG A 11 9.921 1.929 -1.206 1.00 0.00 C ATOM 169 CG ARG A 11 10.065 3.096 -2.196 1.00 0.00 C ATOM 170 CD ARG A 11 11.263 3.979 -1.827 1.00 0.00 C ATOM 171 NE ARG A 11 11.414 5.097 -2.774 1.00 0.00 N ATOM 172 CZ ARG A 11 12.341 6.049 -2.725 1.00 0.00 C ATOM 173 NH1 ARG A 11 13.257 6.083 -1.778 1.00 0.00 N ATOM 174 NH2 ARG A 11 12.359 6.992 -3.643 1.00 0.00 N ATOM 0 H ARG A 11 7.371 2.174 -0.575 1.00 0.00 H new ATOM 0 HA ARG A 11 8.887 0.642 -2.598 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.761 2.325 -0.203 1.00 0.00 H new ATOM 0 HB3 ARG A 11 10.852 1.362 -1.180 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.191 2.708 -3.207 1.00 0.00 H new ATOM 0 HG3 ARG A 11 9.153 3.694 -2.196 1.00 0.00 H new ATOM 0 HD2 ARG A 11 11.133 4.369 -0.818 1.00 0.00 H new ATOM 0 HD3 ARG A 11 12.173 3.378 -1.822 1.00 0.00 H new ATOM 0 HE ARG A 11 10.743 5.146 -3.541 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.269 5.365 -1.054 1.00 0.00 H new ATOM 0 HH12 ARG A 11 13.954 6.827 -1.769 1.00 0.00 H new ATOM 0 HH21 ARG A 11 11.663 6.991 -4.389 1.00 0.00 H new ATOM 0 HH22 ARG A 11 13.069 7.724 -3.608 1.00 0.00 H new ATOM 188 N ARG A 12 8.028 -0.170 0.484 1.00 0.00 N ATOM 189 CA ARG A 12 7.814 -1.250 1.462 1.00 0.00 C ATOM 190 C ARG A 12 6.550 -1.017 2.310 1.00 0.00 C ATOM 191 O ARG A 12 5.865 -0.008 2.161 1.00 0.00 O ATOM 192 CB ARG A 12 9.083 -1.455 2.318 1.00 0.00 C ATOM 193 CG ARG A 12 9.346 -0.293 3.294 1.00 0.00 C ATOM 194 CD ARG A 12 10.678 -0.423 4.045 1.00 0.00 C ATOM 195 NE ARG A 12 10.777 -1.675 4.820 1.00 0.00 N ATOM 196 CZ ARG A 12 10.285 -1.917 6.031 1.00 0.00 C ATOM 197 NH1 ARG A 12 9.567 -1.034 6.694 1.00 0.00 N ATOM 198 NH2 ARG A 12 10.513 -3.081 6.600 1.00 0.00 N ATOM 0 H ARG A 12 7.539 0.686 0.745 1.00 0.00 H new ATOM 0 HA ARG A 12 7.634 -2.177 0.918 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.987 -2.382 2.883 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.944 -1.571 1.659 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.339 0.646 2.741 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.532 -0.243 4.017 1.00 0.00 H new ATOM 0 HD2 ARG A 12 11.499 -0.378 3.330 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.795 0.426 4.718 1.00 0.00 H new ATOM 0 HE ARG A 12 11.281 -2.443 4.376 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.369 -0.123 6.280 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.209 -1.261 7.622 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.063 -3.788 6.112 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.140 -3.276 7.529 1.00 0.00 H new ATOM 212 N ASP A 13 6.229 -1.960 3.198 1.00 0.00 N ATOM 213 CA ASP A 13 4.949 -2.009 3.928 1.00 0.00 C ATOM 214 C ASP A 13 4.696 -0.797 4.844 1.00 0.00 C ATOM 215 O ASP A 13 3.546 -0.430 5.077 1.00 0.00 O ATOM 216 CB ASP A 13 4.883 -3.299 4.762 1.00 0.00 C ATOM 217 CG ASP A 13 5.123 -4.571 3.937 1.00 0.00 C ATOM 218 OD1 ASP A 13 4.471 -4.725 2.880 1.00 0.00 O ATOM 219 OD2 ASP A 13 5.970 -5.399 4.346 1.00 0.00 O ATOM 0 H ASP A 13 6.858 -2.726 3.438 1.00 0.00 H new ATOM 0 HA ASP A 13 4.167 -1.987 3.169 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.625 -3.246 5.559 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.906 -3.364 5.240 1.00 0.00 H new ATOM 224 N SER A 14 5.752 -0.146 5.342 1.00 0.00 N ATOM 225 CA SER A 14 5.650 1.056 6.188 1.00 0.00 C ATOM 226 C SER A 14 5.161 2.313 5.436 1.00 0.00 C ATOM 227 O SER A 14 4.789 3.302 6.072 1.00 0.00 O ATOM 228 CB SER A 14 6.997 1.321 6.882 1.00 0.00 C ATOM 229 OG SER A 14 8.085 1.415 5.966 1.00 0.00 O ATOM 0 H SER A 14 6.714 -0.439 5.169 1.00 0.00 H new ATOM 0 HA SER A 14 4.882 0.848 6.933 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.929 2.247 7.454 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.197 0.520 7.594 1.00 0.00 H new ATOM 0 HG SER A 14 8.881 1.741 6.436 1.00 0.00 H new ATOM 235 N ASP A 15 5.121 2.287 4.096 1.00 0.00 N ATOM 236 CA ASP A 15 4.515 3.344 3.269 1.00 0.00 C ATOM 237 C ASP A 15 2.989 3.172 3.113 1.00 0.00 C ATOM 238 O ASP A 15 2.310 4.087 2.643 1.00 0.00 O ATOM 239 CB ASP A 15 5.150 3.335 1.871 1.00 0.00 C ATOM 240 CG ASP A 15 6.677 3.495 1.862 1.00 0.00 C ATOM 241 OD1 ASP A 15 7.194 4.469 2.461 1.00 0.00 O ATOM 242 OD2 ASP A 15 7.343 2.673 1.189 1.00 0.00 O ATOM 0 H ASP A 15 5.513 1.522 3.548 1.00 0.00 H new ATOM 0 HA ASP A 15 4.700 4.290 3.778 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.893 2.399 1.375 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.710 4.139 1.281 1.00 0.00 H new ATOM 247 N CYS A 16 2.449 2.000 3.463 1.00 0.00 N ATOM 248 CA CYS A 16 1.067 1.596 3.185 1.00 0.00 C ATOM 249 C CYS A 16 0.092 1.847 4.356 1.00 0.00 C ATOM 250 O CYS A 16 0.465 1.646 5.519 1.00 0.00 O ATOM 251 CB CYS A 16 1.079 0.138 2.714 1.00 0.00 C ATOM 252 SG CYS A 16 1.863 -0.098 1.100 1.00 0.00 S ATOM 0 H CYS A 16 2.978 1.285 3.963 1.00 0.00 H new ATOM 0 HA CYS A 16 0.672 2.232 2.392 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.601 -0.469 3.454 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.053 -0.228 2.667 1.00 0.00 H new ATOM 257 N PRO A 17 -1.149 2.299 4.062 1.00 0.00 N ATOM 258 CA PRO A 17 -2.089 2.779 5.068 1.00 0.00 C ATOM 259 C PRO A 17 -2.879 1.634 5.717 1.00 0.00 C ATOM 260 O PRO A 17 -3.177 0.626 5.076 1.00 0.00 O ATOM 261 CB PRO A 17 -2.992 3.745 4.300 1.00 0.00 C ATOM 262 CG PRO A 17 -3.107 3.096 2.924 1.00 0.00 C ATOM 263 CD PRO A 17 -1.691 2.559 2.725 1.00 0.00 C ATOM 0 HA PRO A 17 -1.587 3.262 5.906 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.966 3.851 4.778 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.556 4.742 4.240 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.854 2.302 2.905 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.386 3.814 2.153 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.703 1.647 2.128 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.074 3.282 2.191 1.00 0.00 H new ATOM 271 N GLY A 18 -3.237 1.788 6.997 1.00 0.00 N ATOM 272 CA GLY A 18 -4.020 0.790 7.737 1.00 0.00 C ATOM 273 C GLY A 18 -3.302 -0.561 7.809 1.00 0.00 C ATOM 274 O GLY A 18 -2.154 -0.641 8.252 1.00 0.00 O ATOM 0 H GLY A 18 -2.992 2.609 7.550 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.211 1.154 8.747 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.990 0.660 7.257 1.00 0.00 H new ATOM 278 N ALA A 19 -3.984 -1.622 7.365 1.00 0.00 N ATOM 279 CA ALA A 19 -3.450 -2.987 7.275 1.00 0.00 C ATOM 280 C ALA A 19 -2.842 -3.338 5.896 1.00 0.00 C ATOM 281 O ALA A 19 -2.499 -4.500 5.659 1.00 0.00 O ATOM 282 CB ALA A 19 -4.571 -3.959 7.673 1.00 0.00 C ATOM 0 H ALA A 19 -4.951 -1.554 7.049 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.608 -3.071 7.962 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.202 -4.983 7.615 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.892 -3.746 8.693 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.415 -3.839 6.994 1.00 0.00 H new ATOM 288 N CYS A 20 -2.722 -2.378 4.967 1.00 0.00 N ATOM 289 CA CYS A 20 -2.139 -2.613 3.636 1.00 0.00 C ATOM 290 C CYS A 20 -0.659 -3.047 3.699 1.00 0.00 C ATOM 291 O CYS A 20 0.112 -2.577 4.539 1.00 0.00 O ATOM 292 CB CYS A 20 -2.255 -1.354 2.765 1.00 0.00 C ATOM 293 SG CYS A 20 -3.904 -0.816 2.245 1.00 0.00 S ATOM 0 H CYS A 20 -3.026 -1.416 5.117 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.709 -3.430 3.194 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.793 -0.530 3.309 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.660 -1.516 1.866 1.00 0.00 H new ATOM 298 N ILE A 21 -0.248 -3.885 2.744 1.00 0.00 N ATOM 299 CA ILE A 21 1.146 -4.279 2.462 1.00 0.00 C ATOM 300 C ILE A 21 1.566 -3.785 1.071 1.00 0.00 C ATOM 301 O ILE A 21 0.717 -3.556 0.210 1.00 0.00 O ATOM 302 CB ILE A 21 1.319 -5.815 2.584 1.00 0.00 C ATOM 303 CG1 ILE A 21 0.330 -6.607 1.695 1.00 0.00 C ATOM 304 CG2 ILE A 21 1.206 -6.227 4.063 1.00 0.00 C ATOM 305 CD1 ILE A 21 0.695 -8.088 1.538 1.00 0.00 C ATOM 0 H ILE A 21 -0.909 -4.334 2.110 1.00 0.00 H new ATOM 0 HA ILE A 21 1.796 -3.812 3.202 1.00 0.00 H new ATOM 0 HB ILE A 21 2.312 -6.070 2.213 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.670 -6.531 2.122 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.291 -6.145 0.709 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.327 -7.307 4.150 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.983 -5.727 4.641 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.227 -5.940 4.447 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.042 -8.579 0.903 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.681 -8.173 1.082 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.706 -8.566 2.518 1.00 0.00 H new ATOM 317 N CYS A 22 2.866 -3.625 0.826 1.00 0.00 N ATOM 318 CA CYS A 22 3.391 -3.193 -0.474 1.00 0.00 C ATOM 319 C CYS A 22 3.524 -4.387 -1.433 1.00 0.00 C ATOM 320 O CYS A 22 4.270 -5.333 -1.159 1.00 0.00 O ATOM 321 CB CYS A 22 4.730 -2.470 -0.274 1.00 0.00 C ATOM 322 SG CYS A 22 5.316 -1.576 -1.741 1.00 0.00 S ATOM 0 H CYS A 22 3.590 -3.791 1.525 1.00 0.00 H new ATOM 0 HA CYS A 22 2.691 -2.494 -0.931 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.630 -1.766 0.552 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.485 -3.200 0.019 1.00 0.00 H new ATOM 327 N ARG A 23 2.793 -4.354 -2.554 1.00 0.00 N ATOM 328 CA ARG A 23 2.783 -5.411 -3.577 1.00 0.00 C ATOM 329 C ARG A 23 3.906 -5.210 -4.611 1.00 0.00 C ATOM 330 O ARG A 23 4.518 -4.141 -4.688 1.00 0.00 O ATOM 331 CB ARG A 23 1.394 -5.483 -4.248 1.00 0.00 C ATOM 332 CG ARG A 23 0.202 -5.599 -3.277 1.00 0.00 C ATOM 333 CD ARG A 23 0.300 -6.740 -2.250 1.00 0.00 C ATOM 334 NE ARG A 23 0.468 -8.065 -2.879 1.00 0.00 N ATOM 335 CZ ARG A 23 -0.476 -8.817 -3.439 1.00 0.00 C ATOM 336 NH1 ARG A 23 -1.731 -8.428 -3.525 1.00 0.00 N ATOM 337 NH2 ARG A 23 -0.160 -9.997 -3.929 1.00 0.00 N ATOM 0 H ARG A 23 2.177 -3.574 -2.782 1.00 0.00 H new ATOM 0 HA ARG A 23 2.977 -6.366 -3.088 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.258 -4.592 -4.861 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.378 -6.339 -4.922 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.099 -4.656 -2.740 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.709 -5.734 -3.860 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.141 -6.551 -1.583 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.600 -6.747 -1.635 1.00 0.00 H new ATOM 0 HE ARG A 23 1.414 -8.447 -2.885 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.010 -7.520 -3.154 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.424 -9.035 -3.962 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.803 -10.329 -3.878 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.878 -10.579 -4.360 1.00 0.00 H new ATOM 351 N GLY A 24 4.167 -6.232 -5.437 1.00 0.00 N ATOM 352 CA GLY A 24 5.307 -6.282 -6.376 1.00 0.00 C ATOM 353 C GLY A 24 5.258 -5.264 -7.522 1.00 0.00 C ATOM 354 O GLY A 24 6.290 -4.983 -8.132 1.00 0.00 O ATOM 0 H GLY A 24 3.582 -7.067 -5.476 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.227 -6.126 -5.813 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.361 -7.283 -6.804 1.00 0.00 H new ATOM 358 N ASN A 25 4.089 -4.673 -7.791 1.00 0.00 N ATOM 359 CA ASN A 25 3.911 -3.563 -8.739 1.00 0.00 C ATOM 360 C ASN A 25 4.352 -2.182 -8.190 1.00 0.00 C ATOM 361 O ASN A 25 4.362 -1.204 -8.943 1.00 0.00 O ATOM 362 CB ASN A 25 2.445 -3.536 -9.215 1.00 0.00 C ATOM 363 CG ASN A 25 1.430 -3.114 -8.151 1.00 0.00 C ATOM 364 OD1 ASN A 25 1.710 -3.070 -6.959 1.00 0.00 O ATOM 365 ND2 ASN A 25 0.214 -2.795 -8.555 1.00 0.00 N ATOM 0 H ASN A 25 3.217 -4.959 -7.345 1.00 0.00 H new ATOM 0 HA ASN A 25 4.577 -3.750 -9.581 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.366 -2.855 -10.062 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.178 -4.528 -9.578 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.492 -2.512 -7.875 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.020 -2.831 -9.547 1.00 0.00 H new ATOM 372 N GLY A 26 4.698 -2.082 -6.896 1.00 0.00 N ATOM 373 CA GLY A 26 5.095 -0.834 -6.225 1.00 0.00 C ATOM 374 C GLY A 26 3.929 -0.048 -5.616 1.00 0.00 C ATOM 375 O GLY A 26 4.084 1.140 -5.338 1.00 0.00 O ATOM 0 H GLY A 26 4.709 -2.888 -6.272 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.810 -1.070 -5.437 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.612 -0.197 -6.943 1.00 0.00 H new ATOM 379 N TYR A 27 2.766 -0.680 -5.420 1.00 0.00 N ATOM 380 CA TYR A 27 1.577 -0.078 -4.800 1.00 0.00 C ATOM 381 C TYR A 27 0.980 -0.955 -3.684 1.00 0.00 C ATOM 382 O TYR A 27 1.190 -2.167 -3.622 1.00 0.00 O ATOM 383 CB TYR A 27 0.525 0.249 -5.874 1.00 0.00 C ATOM 384 CG TYR A 27 0.876 1.430 -6.759 1.00 0.00 C ATOM 385 CD1 TYR A 27 1.815 1.299 -7.798 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.268 2.676 -6.523 1.00 0.00 C ATOM 387 CE1 TYR A 27 2.176 2.416 -8.573 1.00 0.00 C ATOM 388 CE2 TYR A 27 0.614 3.797 -7.298 1.00 0.00 C ATOM 389 CZ TYR A 27 1.572 3.670 -8.330 1.00 0.00 C ATOM 390 OH TYR A 27 1.920 4.751 -9.083 1.00 0.00 O ATOM 0 H TYR A 27 2.621 -1.651 -5.695 1.00 0.00 H new ATOM 0 HA TYR A 27 1.894 0.849 -4.322 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.381 -0.630 -6.503 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.427 0.449 -5.383 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.261 0.337 -8.002 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.470 2.773 -5.741 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.915 2.315 -9.354 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.149 4.753 -7.105 1.00 0.00 H new ATOM 0 HH TYR A 27 1.411 5.534 -8.786 1.00 0.00 H new ATOM 400 N CYS A 28 0.250 -0.322 -2.767 1.00 0.00 N ATOM 401 CA CYS A 28 -0.331 -0.945 -1.574 1.00 0.00 C ATOM 402 C CYS A 28 -1.566 -1.807 -1.891 1.00 0.00 C ATOM 403 O CYS A 28 -2.382 -1.451 -2.748 1.00 0.00 O ATOM 404 CB CYS A 28 -0.668 0.169 -0.575 1.00 0.00 C ATOM 405 SG CYS A 28 0.781 1.148 -0.098 1.00 0.00 S ATOM 0 H CYS A 28 0.038 0.673 -2.835 1.00 0.00 H new ATOM 0 HA CYS A 28 0.397 -1.633 -1.145 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.418 0.828 -1.012 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.113 -0.272 0.317 1.00 0.00 H new ATOM 410 N GLY A 29 -1.718 -2.927 -1.176 1.00 0.00 N ATOM 411 CA GLY A 29 -2.854 -3.852 -1.292 1.00 0.00 C ATOM 412 C GLY A 29 -2.980 -4.814 -0.110 1.00 0.00 C ATOM 413 O GLY A 29 -2.306 -4.671 0.907 1.00 0.00 O ATOM 0 H GLY A 29 -1.035 -3.225 -0.480 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.775 -3.275 -1.381 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.750 -4.429 -2.211 1.00 0.00 H new HETATM 417 N NH2 A 30 -3.851 -5.806 -0.223 1.00 0.00 N TER 420 NH2 A 30