USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 185 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 CYS N :NH3+ -140:sc= 0.00496 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 160:sc= 2.01 (180deg=-0.747!) USER MOD Single : A 4 LYS NZ :NH3+ -172:sc= 2.15 (180deg=1.52) USER MOD Single : A 10 LYS NZ :NH3+ -124:sc= 1.15 (180deg=-0.0883) USER MOD Single : A 11 THR OG1 : rot 120:sc= 0.918 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -148:sc= 0 (180deg=-0.0666) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 8.913 -0.460 8.710 1.00 0.00 N ATOM 2 CA CYS A 1 7.751 -0.274 9.592 1.00 0.00 C ATOM 3 C CYS A 1 8.020 0.858 10.572 1.00 0.00 C ATOM 4 O CYS A 1 8.456 1.931 10.166 1.00 0.00 O ATOM 5 CB CYS A 1 7.088 -1.582 10.081 1.00 0.00 C ATOM 6 SG CYS A 1 7.991 -2.644 11.255 1.00 0.00 S ATOM 0 H1 CYS A 1 8.586 -0.652 7.741 1.00 0.00 H new ATOM 0 H2 CYS A 1 9.494 0.402 8.715 1.00 0.00 H new ATOM 0 H3 CYS A 1 9.481 -1.263 9.049 1.00 0.00 H new ATOM 0 HA CYS A 1 6.897 0.089 9.020 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.137 -1.316 10.542 1.00 0.00 H new ATOM 0 HB3 CYS A 1 6.859 -2.184 9.202 1.00 0.00 H new ATOM 13 N LYS A 2 7.718 0.596 11.818 1.00 0.00 N ATOM 14 CA LYS A 2 7.432 1.512 12.910 1.00 0.00 C ATOM 15 C LYS A 2 7.638 0.743 14.210 1.00 0.00 C ATOM 16 O LYS A 2 8.092 -0.401 14.206 1.00 0.00 O ATOM 17 CB LYS A 2 5.915 1.846 12.875 1.00 0.00 C ATOM 18 CG LYS A 2 5.515 3.249 13.358 1.00 0.00 C ATOM 19 CD LYS A 2 6.053 4.164 12.244 1.00 0.00 C ATOM 20 CE LYS A 2 5.948 5.668 12.570 1.00 0.00 C ATOM 21 NZ LYS A 2 4.575 6.208 12.471 1.00 0.00 N ATOM 0 H LYS A 2 7.658 -0.372 12.134 1.00 0.00 H new ATOM 0 HA LYS A 2 8.056 2.402 12.833 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.561 1.723 11.851 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.389 1.111 13.485 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.435 3.344 13.472 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.960 3.485 14.325 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.097 3.915 12.054 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.505 3.962 11.324 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.323 5.838 13.579 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.596 6.223 11.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.511 7.095 13.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.346 6.393 11.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 3.901 5.517 12.859 1.00 0.00 H new ATOM 35 N GLY A 3 7.187 1.368 15.295 1.00 0.00 N ATOM 36 CA GLY A 3 6.686 0.603 16.439 1.00 0.00 C ATOM 37 C GLY A 3 5.568 1.352 17.189 1.00 0.00 C ATOM 38 O GLY A 3 5.058 2.356 16.690 1.00 0.00 O ATOM 0 H GLY A 3 7.157 2.381 15.408 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.309 -0.360 16.094 1.00 0.00 H new ATOM 0 HA3 GLY A 3 7.508 0.397 17.125 1.00 0.00 H new ATOM 42 N LYS A 4 5.153 0.855 18.365 1.00 0.00 N ATOM 43 CA LYS A 4 3.945 1.256 19.064 1.00 0.00 C ATOM 44 C LYS A 4 4.037 2.657 19.705 1.00 0.00 C ATOM 45 O LYS A 4 5.119 3.195 19.912 1.00 0.00 O ATOM 46 CB LYS A 4 3.622 0.183 20.125 1.00 0.00 C ATOM 47 CG LYS A 4 3.493 -1.244 19.552 1.00 0.00 C ATOM 48 CD LYS A 4 2.041 -1.739 19.426 1.00 0.00 C ATOM 49 CE LYS A 4 1.121 -0.871 18.553 1.00 0.00 C ATOM 50 NZ LYS A 4 1.631 -0.682 17.180 1.00 0.00 N ATOM 0 H LYS A 4 5.677 0.137 18.865 1.00 0.00 H new ATOM 0 HA LYS A 4 3.141 1.331 18.332 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.404 0.190 20.884 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.690 0.449 20.625 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.963 -1.274 18.569 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.047 -1.932 20.191 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.054 -2.749 19.017 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.610 -1.805 20.425 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.134 -1.331 18.507 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.996 0.104 19.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.042 0.017 16.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.613 -0.343 17.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.597 -1.587 16.669 1.00 0.00 H new ATOM 64 N GLY A 5 2.852 3.223 19.981 1.00 0.00 N ATOM 65 CA GLY A 5 2.494 4.608 20.281 1.00 0.00 C ATOM 66 C GLY A 5 3.358 5.592 19.510 1.00 0.00 C ATOM 67 O GLY A 5 3.607 6.697 19.987 1.00 0.00 O ATOM 0 H GLY A 5 2.017 2.638 20.000 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.445 4.774 20.035 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.603 4.788 21.350 1.00 0.00 H new ATOM 71 N ALA A 6 3.804 5.228 18.303 1.00 0.00 N ATOM 72 CA ALA A 6 4.480 6.187 17.479 1.00 0.00 C ATOM 73 C ALA A 6 3.392 7.094 16.930 1.00 0.00 C ATOM 74 O ALA A 6 2.303 6.592 16.629 1.00 0.00 O ATOM 75 CB ALA A 6 5.175 5.421 16.367 1.00 0.00 C ATOM 0 H ALA A 6 3.704 4.297 17.899 1.00 0.00 H new ATOM 0 HA ALA A 6 5.227 6.777 18.010 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.702 6.120 15.718 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.888 4.719 16.799 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.434 4.873 15.785 1.00 0.00 H new ATOM 81 N PRO A 7 3.651 8.401 16.790 1.00 0.00 N ATOM 82 CA PRO A 7 2.731 9.253 16.077 1.00 0.00 C ATOM 83 C PRO A 7 2.575 8.642 14.681 1.00 0.00 C ATOM 84 O PRO A 7 3.529 8.097 14.115 1.00 0.00 O ATOM 85 CB PRO A 7 3.339 10.651 16.072 1.00 0.00 C ATOM 86 CG PRO A 7 4.826 10.415 16.318 1.00 0.00 C ATOM 87 CD PRO A 7 4.913 9.071 17.046 1.00 0.00 C ATOM 0 HA PRO A 7 1.739 9.330 16.523 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.168 11.156 15.121 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.902 11.278 16.849 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.380 10.389 15.379 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.256 11.216 16.920 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.751 8.480 16.677 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.070 9.215 18.115 1.00 0.00 H new ATOM 95 N CYS A 8 1.346 8.615 14.183 1.00 0.00 N ATOM 96 CA CYS A 8 0.977 7.794 13.050 1.00 0.00 C ATOM 97 C CYS A 8 -0.122 8.485 12.275 1.00 0.00 C ATOM 98 O CYS A 8 -0.778 9.408 12.757 1.00 0.00 O ATOM 99 CB CYS A 8 0.580 6.402 13.554 1.00 0.00 C ATOM 100 SG CYS A 8 -0.816 6.352 14.701 1.00 0.00 S ATOM 0 H CYS A 8 0.576 9.168 14.560 1.00 0.00 H new ATOM 0 HA CYS A 8 1.814 7.661 12.364 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.341 5.778 12.693 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.444 5.953 14.043 1.00 0.00 H new ATOM 105 N ARG A 9 -0.248 8.049 11.028 1.00 0.00 N ATOM 106 CA ARG A 9 -0.933 8.736 9.968 1.00 0.00 C ATOM 107 C ARG A 9 -1.982 7.724 9.518 1.00 0.00 C ATOM 108 O ARG A 9 -1.611 6.617 9.126 1.00 0.00 O ATOM 109 CB ARG A 9 0.105 9.043 8.884 1.00 0.00 C ATOM 110 CG ARG A 9 1.418 9.623 9.446 1.00 0.00 C ATOM 111 CD ARG A 9 2.471 9.853 8.347 1.00 0.00 C ATOM 112 NE ARG A 9 3.714 9.106 8.624 1.00 0.00 N ATOM 113 CZ ARG A 9 3.839 7.770 8.598 1.00 0.00 C ATOM 114 NH1 ARG A 9 2.839 6.992 8.190 1.00 0.00 N ATOM 115 NH2 ARG A 9 4.940 7.166 9.035 1.00 0.00 N ATOM 0 H ARG A 9 0.149 7.160 10.725 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.403 9.683 10.235 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.326 8.129 8.333 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.321 9.750 8.172 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.210 10.567 9.950 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.821 8.943 10.196 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.066 9.544 7.383 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.694 10.917 8.272 1.00 0.00 H new ATOM 0 HE ARG A 9 4.546 9.650 8.854 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.958 7.409 7.890 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.954 5.979 8.178 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.715 7.720 9.401 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.010 6.149 9.004 1.00 0.00 H new ATOM 129 N LYS A 10 -3.277 8.018 9.661 1.00 0.00 N ATOM 130 CA LYS A 10 -4.249 6.923 9.814 1.00 0.00 C ATOM 131 C LYS A 10 -4.729 6.454 8.429 1.00 0.00 C ATOM 132 O LYS A 10 -5.923 6.232 8.244 1.00 0.00 O ATOM 133 CB LYS A 10 -5.468 7.310 10.699 1.00 0.00 C ATOM 134 CG LYS A 10 -5.346 7.839 12.150 1.00 0.00 C ATOM 135 CD LYS A 10 -4.587 9.154 12.216 1.00 0.00 C ATOM 136 CE LYS A 10 -4.748 9.784 13.609 1.00 0.00 C ATOM 137 NZ LYS A 10 -6.116 10.265 13.885 1.00 0.00 N ATOM 0 H LYS A 10 -3.669 8.960 9.675 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.735 6.111 10.328 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.021 8.067 10.143 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.102 6.425 10.749 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.342 7.974 12.571 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.838 7.096 12.765 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.531 8.985 12.004 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.960 9.837 11.453 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.471 9.050 14.365 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.052 10.618 13.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.085 11.273 14.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.705 10.141 13.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.523 9.721 14.672 1.00 0.00 H new ATOM 151 N THR A 11 -3.827 6.320 7.447 1.00 0.00 N ATOM 152 CA THR A 11 -4.193 5.963 6.085 1.00 0.00 C ATOM 153 C THR A 11 -3.648 4.575 5.751 1.00 0.00 C ATOM 154 O THR A 11 -4.305 3.583 6.052 1.00 0.00 O ATOM 155 CB THR A 11 -3.697 7.063 5.139 1.00 0.00 C ATOM 156 OG1 THR A 11 -2.319 7.293 5.377 1.00 0.00 O ATOM 157 CG2 THR A 11 -4.467 8.367 5.371 1.00 0.00 C ATOM 0 H THR A 11 -2.825 6.458 7.583 1.00 0.00 H new ATOM 0 HA THR A 11 -5.275 5.900 5.968 1.00 0.00 H new ATOM 0 HB THR A 11 -3.858 6.738 4.111 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.811 7.113 4.558 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.099 9.133 4.689 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.529 8.200 5.189 1.00 0.00 H new ATOM 0 HG23 THR A 11 -4.322 8.697 6.400 1.00 0.00 H new ATOM 165 N MET A 12 -2.445 4.475 5.172 1.00 0.00 N ATOM 166 CA MET A 12 -1.884 3.202 4.699 1.00 0.00 C ATOM 167 C MET A 12 -1.359 2.326 5.860 1.00 0.00 C ATOM 168 O MET A 12 -0.355 1.639 5.697 1.00 0.00 O ATOM 169 CB MET A 12 -0.771 3.400 3.610 1.00 0.00 C ATOM 170 CG MET A 12 -1.121 4.214 2.329 1.00 0.00 C ATOM 171 SD MET A 12 -1.559 5.963 2.517 1.00 0.00 S ATOM 172 CE MET A 12 -1.920 6.405 0.804 1.00 0.00 C ATOM 0 H MET A 12 -1.832 5.275 5.018 1.00 0.00 H new ATOM 0 HA MET A 12 -2.712 2.673 4.228 1.00 0.00 H new ATOM 0 HB2 MET A 12 0.079 3.886 4.089 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.437 2.412 3.294 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.267 4.156 1.654 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.953 3.714 1.834 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.207 7.455 0.752 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.034 6.240 0.191 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.738 5.787 0.433 1.00 0.00 H new ATOM 182 N TYR A 13 -2.044 2.311 7.014 1.00 0.00 N ATOM 183 CA TYR A 13 -1.799 1.371 8.118 1.00 0.00 C ATOM 184 C TYR A 13 -0.321 1.473 8.558 1.00 0.00 C ATOM 185 O TYR A 13 0.456 0.529 8.450 1.00 0.00 O ATOM 186 CB TYR A 13 -2.309 -0.031 7.779 1.00 0.00 C ATOM 187 CG TYR A 13 -3.741 -0.290 8.247 1.00 0.00 C ATOM 188 CD1 TYR A 13 -4.718 0.571 7.740 1.00 0.00 C ATOM 189 CD2 TYR A 13 -4.070 -1.135 9.330 1.00 0.00 C ATOM 190 CE1 TYR A 13 -5.984 0.676 8.334 1.00 0.00 C ATOM 191 CE2 TYR A 13 -5.375 -1.115 9.861 1.00 0.00 C ATOM 192 CZ TYR A 13 -6.325 -0.196 9.380 1.00 0.00 C ATOM 193 OH TYR A 13 -7.568 -0.135 9.935 1.00 0.00 O ATOM 0 H TYR A 13 -2.800 2.967 7.209 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.383 1.641 8.998 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.256 -0.177 6.700 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.648 -0.769 8.233 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.493 1.170 6.870 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.324 -1.794 9.749 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.689 1.419 7.991 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.647 -1.809 10.642 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.642 -0.806 10.645 1.00 0.00 H new ATOM 203 N ASP A 14 0.059 2.653 9.064 1.00 0.00 N ATOM 204 CA ASP A 14 1.438 3.042 9.424 1.00 0.00 C ATOM 205 C ASP A 14 2.199 2.067 10.340 1.00 0.00 C ATOM 206 O ASP A 14 3.429 2.032 10.332 1.00 0.00 O ATOM 207 CB ASP A 14 1.312 4.421 10.053 1.00 0.00 C ATOM 208 CG ASP A 14 2.562 4.827 10.811 1.00 0.00 C ATOM 209 OD1 ASP A 14 3.491 5.354 10.156 1.00 0.00 O ATOM 210 OD2 ASP A 14 2.583 4.682 12.050 1.00 0.00 O ATOM 0 H ASP A 14 -0.613 3.399 9.244 1.00 0.00 H new ATOM 0 HA ASP A 14 2.052 3.030 8.524 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.108 5.156 9.274 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.459 4.431 10.732 1.00 0.00 H new ATOM 215 N CYS A 15 1.478 1.319 11.161 1.00 0.00 N ATOM 216 CA CYS A 15 2.038 0.607 12.307 1.00 0.00 C ATOM 217 C CYS A 15 2.622 -0.745 11.889 1.00 0.00 C ATOM 218 O CYS A 15 2.013 -1.385 11.034 1.00 0.00 O ATOM 219 CB CYS A 15 0.952 0.382 13.351 1.00 0.00 C ATOM 220 SG CYS A 15 0.029 1.859 13.790 1.00 0.00 S ATOM 0 H CYS A 15 0.473 1.185 11.051 1.00 0.00 H new ATOM 0 HA CYS A 15 2.840 1.216 12.724 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.256 -0.369 12.978 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.410 -0.027 14.252 1.00 0.00 H new ATOM 225 N CYS A 16 3.739 -1.237 12.470 1.00 0.00 N ATOM 226 CA CYS A 16 4.229 -2.568 12.075 1.00 0.00 C ATOM 227 C CYS A 16 3.103 -3.575 12.353 1.00 0.00 C ATOM 228 O CYS A 16 2.902 -4.505 11.576 1.00 0.00 O ATOM 229 CB CYS A 16 5.446 -3.036 12.893 1.00 0.00 C ATOM 230 SG CYS A 16 6.610 -4.054 11.959 1.00 0.00 S ATOM 0 H CYS A 16 4.293 -0.757 13.180 1.00 0.00 H new ATOM 0 HA CYS A 16 4.523 -2.509 11.027 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.971 -2.161 13.277 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.095 -3.602 13.756 1.00 0.00 H new ATOM 235 N SER A 17 2.356 -3.392 13.451 1.00 0.00 N ATOM 236 CA SER A 17 1.043 -3.966 13.602 1.00 0.00 C ATOM 237 C SER A 17 0.329 -3.067 14.613 1.00 0.00 C ATOM 238 O SER A 17 0.900 -2.138 15.178 1.00 0.00 O ATOM 239 CB SER A 17 1.130 -5.403 14.128 1.00 0.00 C ATOM 240 OG SER A 17 2.086 -5.505 15.164 1.00 0.00 O ATOM 0 H SER A 17 2.660 -2.838 14.252 1.00 0.00 H new ATOM 0 HA SER A 17 0.513 -4.017 12.651 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.154 -5.719 14.496 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.397 -6.077 13.314 1.00 0.00 H new ATOM 0 HG SER A 17 2.123 -6.430 15.485 1.00 0.00 H new ATOM 246 N GLY A 18 -0.929 -3.363 14.861 1.00 0.00 N ATOM 247 CA GLY A 18 -1.880 -2.479 15.516 1.00 0.00 C ATOM 248 C GLY A 18 -2.396 -1.488 14.478 1.00 0.00 C ATOM 249 O GLY A 18 -2.182 -1.695 13.283 1.00 0.00 O ATOM 0 H GLY A 18 -1.337 -4.261 14.603 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.705 -3.053 15.938 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.403 -1.952 16.342 1.00 0.00 H new ATOM 253 N SER A 19 -3.067 -0.417 14.903 1.00 0.00 N ATOM 254 CA SER A 19 -3.626 0.531 13.944 1.00 0.00 C ATOM 255 C SER A 19 -3.662 1.941 14.535 1.00 0.00 C ATOM 256 O SER A 19 -3.817 2.106 15.746 1.00 0.00 O ATOM 257 CB SER A 19 -5.033 0.053 13.541 1.00 0.00 C ATOM 258 OG SER A 19 -5.692 -0.572 14.631 1.00 0.00 O ATOM 0 H SER A 19 -3.233 -0.189 15.883 1.00 0.00 H new ATOM 0 HA SER A 19 -2.996 0.574 13.056 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.623 0.901 13.193 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.958 -0.646 12.708 1.00 0.00 H new ATOM 0 HG SER A 19 -6.584 -0.865 14.350 1.00 0.00 H new ATOM 264 N CYS A 20 -3.525 2.962 13.682 1.00 0.00 N ATOM 265 CA CYS A 20 -3.710 4.349 14.063 1.00 0.00 C ATOM 266 C CYS A 20 -5.225 4.581 14.186 1.00 0.00 C ATOM 267 O CYS A 20 -5.886 4.981 13.229 1.00 0.00 O ATOM 268 CB CYS A 20 -3.055 5.221 12.980 1.00 0.00 C ATOM 269 SG CYS A 20 -2.456 6.819 13.546 1.00 0.00 S ATOM 0 H CYS A 20 -3.280 2.838 12.700 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.247 4.605 15.016 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.220 4.670 12.548 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.778 5.384 12.180 1.00 0.00 H new ATOM 274 N GLY A 21 -5.818 4.196 15.316 1.00 0.00 N ATOM 275 CA GLY A 21 -7.274 4.094 15.421 1.00 0.00 C ATOM 276 C GLY A 21 -7.987 5.451 15.437 1.00 0.00 C ATOM 277 O GLY A 21 -8.958 5.638 14.700 1.00 0.00 O ATOM 0 H GLY A 21 -5.315 3.950 16.169 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.650 3.506 14.584 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.527 3.550 16.331 1.00 0.00 H new ATOM 281 N ARG A 22 -7.522 6.388 16.263 1.00 0.00 N ATOM 282 CA ARG A 22 -8.145 7.691 16.530 1.00 0.00 C ATOM 283 C ARG A 22 -7.110 8.728 16.999 1.00 0.00 C ATOM 284 O ARG A 22 -6.907 9.749 16.339 1.00 0.00 O ATOM 285 CB ARG A 22 -9.285 7.593 17.580 1.00 0.00 C ATOM 286 CG ARG A 22 -10.647 7.002 17.175 1.00 0.00 C ATOM 287 CD ARG A 22 -11.402 7.781 16.089 1.00 0.00 C ATOM 288 NE ARG A 22 -10.929 7.364 14.768 1.00 0.00 N ATOM 289 CZ ARG A 22 -10.504 8.151 13.774 1.00 0.00 C ATOM 290 NH1 ARG A 22 -10.920 9.415 13.667 1.00 0.00 N ATOM 291 NH2 ARG A 22 -9.612 7.644 12.925 1.00 0.00 N ATOM 0 H ARG A 22 -6.659 6.256 16.791 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.575 8.018 15.583 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.909 7.001 18.415 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.466 8.599 17.958 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -10.492 5.981 16.826 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.278 6.943 18.062 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -12.473 7.601 16.176 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -11.247 8.852 16.221 1.00 0.00 H new ATOM 0 HE ARG A 22 -10.923 6.361 14.585 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.574 9.796 14.351 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.584 9.999 12.901 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -9.278 6.688 13.047 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.263 8.212 12.153 1.00 0.00 H new ATOM 305 N ARG A 23 -6.502 8.493 18.166 1.00 0.00 N ATOM 306 CA ARG A 23 -5.765 9.445 18.987 1.00 0.00 C ATOM 307 C ARG A 23 -4.513 10.067 18.346 1.00 0.00 C ATOM 308 O ARG A 23 -3.905 10.948 18.948 1.00 0.00 O ATOM 309 CB ARG A 23 -5.395 8.727 20.292 1.00 0.00 C ATOM 310 CG ARG A 23 -4.549 7.474 20.017 1.00 0.00 C ATOM 311 CD ARG A 23 -4.056 6.861 21.323 1.00 0.00 C ATOM 312 NE ARG A 23 -3.019 5.855 21.057 1.00 0.00 N ATOM 313 CZ ARG A 23 -2.074 5.504 21.940 1.00 0.00 C ATOM 314 NH1 ARG A 23 -2.144 5.924 23.206 1.00 0.00 N ATOM 315 NH2 ARG A 23 -1.036 4.763 21.555 1.00 0.00 N ATOM 0 H ARG A 23 -6.516 7.564 18.587 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.421 10.301 19.142 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.842 9.407 20.940 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.303 8.446 20.825 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.141 6.743 19.467 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.698 7.734 19.387 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.657 7.642 21.971 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.890 6.402 21.854 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.018 5.396 20.146 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.920 6.515 23.505 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.422 5.654 23.874 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.958 4.460 20.584 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.319 4.499 22.231 1.00 0.00 H new ATOM 329 N GLY A 24 -4.091 9.612 17.166 1.00 0.00 N ATOM 330 CA GLY A 24 -2.848 10.059 16.543 1.00 0.00 C ATOM 331 C GLY A 24 -1.597 9.464 17.194 1.00 0.00 C ATOM 332 O GLY A 24 -0.569 10.137 17.216 1.00 0.00 O ATOM 0 H GLY A 24 -4.603 8.922 16.616 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.862 9.791 15.487 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.794 11.146 16.595 1.00 0.00 H new ATOM 336 N LYS A 25 -1.641 8.215 17.682 1.00 0.00 N ATOM 337 CA LYS A 25 -0.419 7.451 17.973 1.00 0.00 C ATOM 338 C LYS A 25 -0.835 5.980 18.018 1.00 0.00 C ATOM 339 O LYS A 25 -1.874 5.680 18.607 1.00 0.00 O ATOM 340 CB LYS A 25 0.369 7.718 19.285 1.00 0.00 C ATOM 341 CG LYS A 25 0.359 9.103 19.947 1.00 0.00 C ATOM 342 CD LYS A 25 -1.036 9.516 20.420 1.00 0.00 C ATOM 343 CE LYS A 25 -1.071 10.063 21.856 1.00 0.00 C ATOM 344 NZ LYS A 25 -0.741 9.046 22.875 1.00 0.00 N ATOM 0 H LYS A 25 -2.507 7.714 17.883 1.00 0.00 H new ATOM 0 HA LYS A 25 0.271 7.764 17.190 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.004 7.007 20.027 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.411 7.466 19.088 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.041 9.101 20.797 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.733 9.843 19.240 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.428 10.275 19.743 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.701 8.655 20.353 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.369 10.892 21.939 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.064 10.464 22.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.266 9.248 23.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.004 8.103 22.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.280 9.070 23.071 1.00 0.00 H new ATOM 358 N CYS A 26 -0.017 5.090 17.447 1.00 0.00 N ATOM 359 CA CYS A 26 -0.461 3.694 17.155 1.00 0.00 C ATOM 360 C CYS A 26 -1.240 3.109 18.342 1.00 0.00 C ATOM 361 O CYS A 26 -0.725 3.095 19.460 1.00 0.00 O ATOM 362 CB CYS A 26 0.536 2.570 16.700 1.00 0.00 C ATOM 363 SG CYS A 26 -0.405 1.381 15.734 1.00 0.00 S ATOM 0 H CYS A 26 0.945 5.292 17.175 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.028 3.911 16.250 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.346 2.992 16.106 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.992 2.088 17.565 1.00 0.00 H new HETATM 368 N NH2 A 27 -2.460 2.624 18.133 1.00 0.00 N TER 371 NH2 A 27