USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 178 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 Set 1.1: A 4 LYS NZ :NH3+ -159:sc= 1.01 (180deg=0) USER MOD Set 1.2: A 19 SER OG : rot 131:sc= 0.862 USER MOD Single : A 1 CYS N :NH3+ -144:sc= 0.23 (180deg=0.0105) USER MOD Single : A 2 LYS NZ :NH3+ 163:sc= 0.197 (180deg=0.104) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 67:sc= 1.01 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -115:sc= 0.332 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 14.793 27.778 -3.187 1.00 0.00 N ATOM 2 CA CYS A 1 15.162 26.719 -4.168 1.00 0.00 C ATOM 3 C CYS A 1 13.992 26.465 -5.135 1.00 0.00 C ATOM 4 O CYS A 1 12.980 27.136 -5.065 1.00 0.00 O ATOM 5 CB CYS A 1 15.512 25.433 -3.403 1.00 0.00 C ATOM 6 SG CYS A 1 14.314 24.779 -2.215 1.00 0.00 S ATOM 0 H1 CYS A 1 15.628 28.361 -2.975 1.00 0.00 H new ATOM 0 H2 CYS A 1 14.045 28.378 -3.589 1.00 0.00 H new ATOM 0 H3 CYS A 1 14.449 27.335 -2.311 1.00 0.00 H new ATOM 0 HA CYS A 1 16.024 27.041 -4.752 1.00 0.00 H new ATOM 0 HB2 CYS A 1 15.708 24.653 -4.139 1.00 0.00 H new ATOM 0 HB3 CYS A 1 16.446 25.609 -2.869 1.00 0.00 H new ATOM 13 N LYS A 2 14.166 25.504 -6.011 1.00 0.00 N ATOM 14 CA LYS A 2 13.104 25.157 -7.013 1.00 0.00 C ATOM 15 C LYS A 2 12.426 23.814 -6.711 1.00 0.00 C ATOM 16 O LYS A 2 13.049 22.879 -6.249 1.00 0.00 O ATOM 17 CB LYS A 2 13.743 25.113 -8.416 1.00 0.00 C ATOM 18 CG LYS A 2 13.652 26.497 -9.089 1.00 0.00 C ATOM 19 CD LYS A 2 14.394 26.448 -10.447 1.00 0.00 C ATOM 20 CE LYS A 2 14.958 27.838 -10.790 1.00 0.00 C ATOM 21 NZ LYS A 2 13.875 28.700 -11.341 1.00 0.00 N ATOM 0 H LYS A 2 15.011 24.936 -6.076 1.00 0.00 H new ATOM 0 HA LYS A 2 12.330 25.923 -6.962 1.00 0.00 H new ATOM 0 HB2 LYS A 2 14.786 24.807 -8.338 1.00 0.00 H new ATOM 0 HB3 LYS A 2 13.237 24.368 -9.030 1.00 0.00 H new ATOM 0 HG2 LYS A 2 12.609 26.774 -9.240 1.00 0.00 H new ATOM 0 HG3 LYS A 2 14.094 27.258 -8.446 1.00 0.00 H new ATOM 0 HD2 LYS A 2 15.203 25.719 -10.402 1.00 0.00 H new ATOM 0 HD3 LYS A 2 13.712 26.120 -11.231 1.00 0.00 H new ATOM 0 HE2 LYS A 2 15.383 28.298 -9.898 1.00 0.00 H new ATOM 0 HE3 LYS A 2 15.765 27.744 -11.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 14.171 29.696 -11.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 13.687 28.433 -12.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 13.010 28.573 -10.778 1.00 0.00 H new ATOM 35 N GLY A 3 11.149 23.778 -6.995 1.00 0.00 N ATOM 36 CA GLY A 3 10.322 22.552 -6.769 1.00 0.00 C ATOM 37 C GLY A 3 10.301 21.655 -8.012 1.00 0.00 C ATOM 38 O GLY A 3 10.854 21.992 -9.042 1.00 0.00 O ATOM 0 H GLY A 3 10.632 24.567 -7.384 1.00 0.00 H new ATOM 0 HA2 GLY A 3 10.720 21.993 -5.922 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.304 22.841 -6.510 1.00 0.00 H new ATOM 42 N LYS A 4 9.650 20.526 -7.874 1.00 0.00 N ATOM 43 CA LYS A 4 9.553 19.558 -9.009 1.00 0.00 C ATOM 44 C LYS A 4 8.852 20.185 -10.225 1.00 0.00 C ATOM 45 O LYS A 4 7.811 20.801 -10.095 1.00 0.00 O ATOM 46 CB LYS A 4 8.772 18.313 -8.537 1.00 0.00 C ATOM 47 CG LYS A 4 9.659 17.446 -7.607 1.00 0.00 C ATOM 48 CD LYS A 4 10.735 16.698 -8.434 1.00 0.00 C ATOM 49 CE LYS A 4 11.277 15.507 -7.627 1.00 0.00 C ATOM 50 NZ LYS A 4 12.126 14.653 -8.505 1.00 0.00 N ATOM 0 H LYS A 4 9.179 20.232 -7.018 1.00 0.00 H new ATOM 0 HA LYS A 4 10.561 19.278 -9.317 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.869 18.620 -8.009 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.453 17.726 -9.399 1.00 0.00 H new ATOM 0 HG2 LYS A 4 10.139 18.077 -6.859 1.00 0.00 H new ATOM 0 HG3 LYS A 4 9.040 16.728 -7.069 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.307 16.348 -9.373 1.00 0.00 H new ATOM 0 HD3 LYS A 4 11.549 17.377 -8.688 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.859 15.865 -6.778 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.451 14.922 -7.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.198 13.699 -8.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.697 14.593 -9.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 13.076 15.070 -8.581 1.00 0.00 H new ATOM 64 N GLY A 5 9.460 20.001 -11.371 1.00 0.00 N ATOM 65 CA GLY A 5 8.906 20.548 -12.645 1.00 0.00 C ATOM 66 C GLY A 5 9.196 22.046 -12.788 1.00 0.00 C ATOM 67 O GLY A 5 8.575 22.708 -13.596 1.00 0.00 O ATOM 0 H GLY A 5 10.333 19.485 -11.477 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.337 20.011 -13.490 1.00 0.00 H new ATOM 0 HA3 GLY A 5 7.829 20.380 -12.676 1.00 0.00 H new ATOM 71 N ALA A 6 10.128 22.538 -12.006 1.00 0.00 N ATOM 72 CA ALA A 6 10.483 23.990 -12.071 1.00 0.00 C ATOM 73 C ALA A 6 11.521 24.239 -13.167 1.00 0.00 C ATOM 74 O ALA A 6 12.192 23.326 -13.609 1.00 0.00 O ATOM 75 CB ALA A 6 11.045 24.424 -10.720 1.00 0.00 C ATOM 0 H ALA A 6 10.658 21.995 -11.325 1.00 0.00 H new ATOM 0 HA ALA A 6 9.589 24.568 -12.305 1.00 0.00 H new ATOM 0 HB1 ALA A 6 11.307 25.481 -10.758 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.295 24.263 -9.945 1.00 0.00 H new ATOM 0 HB3 ALA A 6 11.935 23.838 -10.491 1.00 0.00 H new ATOM 81 N LYS A 7 11.618 25.480 -13.567 1.00 0.00 N ATOM 82 CA LYS A 7 12.589 25.874 -14.631 1.00 0.00 C ATOM 83 C LYS A 7 14.010 25.944 -14.045 1.00 0.00 C ATOM 84 O LYS A 7 14.510 27.003 -13.720 1.00 0.00 O ATOM 85 CB LYS A 7 12.150 27.245 -15.200 1.00 0.00 C ATOM 86 CG LYS A 7 13.073 27.645 -16.384 1.00 0.00 C ATOM 87 CD LYS A 7 12.229 28.252 -17.521 1.00 0.00 C ATOM 88 CE LYS A 7 13.162 28.757 -18.635 1.00 0.00 C ATOM 89 NZ LYS A 7 12.357 29.384 -19.721 1.00 0.00 N ATOM 0 H LYS A 7 11.058 26.248 -13.196 1.00 0.00 H new ATOM 0 HA LYS A 7 12.600 25.136 -15.433 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.114 27.195 -15.536 1.00 0.00 H new ATOM 0 HB3 LYS A 7 12.195 28.004 -14.419 1.00 0.00 H new ATOM 0 HG2 LYS A 7 13.819 28.365 -16.048 1.00 0.00 H new ATOM 0 HG3 LYS A 7 13.614 26.771 -16.747 1.00 0.00 H new ATOM 0 HD2 LYS A 7 11.542 27.505 -17.918 1.00 0.00 H new ATOM 0 HD3 LYS A 7 11.622 29.073 -17.140 1.00 0.00 H new ATOM 0 HE2 LYS A 7 13.869 29.481 -18.230 1.00 0.00 H new ATOM 0 HE3 LYS A 7 13.747 27.929 -19.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 12.992 29.724 -20.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.699 28.682 -20.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.817 30.185 -19.335 1.00 0.00 H new ATOM 103 N CYS A 8 14.616 24.789 -13.930 1.00 0.00 N ATOM 104 CA CYS A 8 16.002 24.698 -13.377 1.00 0.00 C ATOM 105 C CYS A 8 17.014 25.069 -14.474 1.00 0.00 C ATOM 106 O CYS A 8 16.665 25.715 -15.443 1.00 0.00 O ATOM 107 CB CYS A 8 16.235 23.263 -12.883 1.00 0.00 C ATOM 108 SG CYS A 8 16.919 22.025 -14.010 1.00 0.00 S ATOM 0 H CYS A 8 14.205 23.895 -14.199 1.00 0.00 H new ATOM 0 HA CYS A 8 16.130 25.390 -12.544 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.899 23.320 -12.020 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.278 22.883 -12.524 1.00 0.00 H new ATOM 113 N SER A 9 18.242 24.656 -14.287 1.00 0.00 N ATOM 114 CA SER A 9 19.314 24.954 -15.290 1.00 0.00 C ATOM 115 C SER A 9 20.482 23.987 -15.098 1.00 0.00 C ATOM 116 O SER A 9 20.860 23.680 -13.983 1.00 0.00 O ATOM 117 CB SER A 9 19.843 26.417 -15.132 1.00 0.00 C ATOM 118 OG SER A 9 19.197 26.980 -13.999 1.00 0.00 O ATOM 0 H SER A 9 18.552 24.121 -13.476 1.00 0.00 H new ATOM 0 HA SER A 9 18.884 24.839 -16.285 1.00 0.00 H new ATOM 0 HB2 SER A 9 20.925 26.422 -14.999 1.00 0.00 H new ATOM 0 HB3 SER A 9 19.629 27.002 -16.027 1.00 0.00 H new ATOM 0 HG SER A 9 19.499 26.520 -13.188 1.00 0.00 H new ATOM 124 N ARG A 10 21.022 23.534 -16.202 1.00 0.00 N ATOM 125 CA ARG A 10 22.177 22.582 -16.155 1.00 0.00 C ATOM 126 C ARG A 10 23.378 23.231 -15.447 1.00 0.00 C ATOM 127 O ARG A 10 24.204 22.549 -14.878 1.00 0.00 O ATOM 128 CB ARG A 10 22.572 22.182 -17.599 1.00 0.00 C ATOM 129 CG ARG A 10 22.771 23.433 -18.502 1.00 0.00 C ATOM 130 CD ARG A 10 24.166 23.388 -19.144 1.00 0.00 C ATOM 131 NE ARG A 10 24.369 24.658 -19.907 1.00 0.00 N ATOM 132 CZ ARG A 10 25.459 24.872 -20.601 1.00 0.00 C ATOM 133 NH1 ARG A 10 26.405 23.973 -20.643 1.00 0.00 N ATOM 134 NH2 ARG A 10 25.565 26.002 -21.241 1.00 0.00 N ATOM 0 H ARG A 10 20.711 23.784 -17.141 1.00 0.00 H new ATOM 0 HA ARG A 10 21.883 21.693 -15.596 1.00 0.00 H new ATOM 0 HB2 ARG A 10 23.492 21.598 -17.577 1.00 0.00 H new ATOM 0 HB3 ARG A 10 21.798 21.543 -18.025 1.00 0.00 H new ATOM 0 HG2 ARG A 10 22.004 23.461 -19.276 1.00 0.00 H new ATOM 0 HG3 ARG A 10 22.661 24.342 -17.911 1.00 0.00 H new ATOM 0 HD2 ARG A 10 24.934 23.278 -18.378 1.00 0.00 H new ATOM 0 HD3 ARG A 10 24.252 22.528 -19.808 1.00 0.00 H new ATOM 0 HE ARG A 10 23.642 25.374 -19.887 1.00 0.00 H new ATOM 0 HH11 ARG A 10 26.298 23.096 -20.133 1.00 0.00 H new ATOM 0 HH12 ARG A 10 27.251 24.148 -21.186 1.00 0.00 H new ATOM 0 HH21 ARG A 10 24.812 26.688 -21.192 1.00 0.00 H new ATOM 0 HH22 ARG A 10 26.401 26.200 -21.791 1.00 0.00 H new ATOM 148 N LEU A 11 23.425 24.537 -15.517 1.00 0.00 N ATOM 149 CA LEU A 11 24.528 25.323 -14.877 1.00 0.00 C ATOM 150 C LEU A 11 24.103 25.838 -13.496 1.00 0.00 C ATOM 151 O LEU A 11 24.931 26.282 -12.725 1.00 0.00 O ATOM 152 CB LEU A 11 24.893 26.514 -15.811 1.00 0.00 C ATOM 153 CG LEU A 11 26.406 26.532 -16.185 1.00 0.00 C ATOM 154 CD1 LEU A 11 27.293 26.616 -14.919 1.00 0.00 C ATOM 155 CD2 LEU A 11 26.779 25.284 -17.017 1.00 0.00 C ATOM 0 H LEU A 11 22.730 25.105 -16.001 1.00 0.00 H new ATOM 0 HA LEU A 11 25.397 24.680 -14.735 1.00 0.00 H new ATOM 0 HB2 LEU A 11 24.297 26.454 -16.722 1.00 0.00 H new ATOM 0 HB3 LEU A 11 24.632 27.451 -15.320 1.00 0.00 H new ATOM 0 HG LEU A 11 26.588 27.421 -16.789 1.00 0.00 H new ATOM 0 HD11 LEU A 11 28.343 26.627 -15.211 1.00 0.00 H new ATOM 0 HD12 LEU A 11 27.059 27.529 -14.371 1.00 0.00 H new ATOM 0 HD13 LEU A 11 27.102 25.752 -14.283 1.00 0.00 H new ATOM 0 HD21 LEU A 11 27.839 25.317 -17.267 1.00 0.00 H new ATOM 0 HD22 LEU A 11 26.571 24.385 -16.437 1.00 0.00 H new ATOM 0 HD23 LEU A 11 26.190 25.269 -17.934 1.00 0.00 H new ATOM 167 N MET A 12 22.823 25.760 -13.233 1.00 0.00 N ATOM 168 CA MET A 12 22.265 26.227 -11.935 1.00 0.00 C ATOM 169 C MET A 12 21.159 25.264 -11.502 1.00 0.00 C ATOM 170 O MET A 12 20.005 25.408 -11.861 1.00 0.00 O ATOM 171 CB MET A 12 21.710 27.665 -12.118 1.00 0.00 C ATOM 172 CG MET A 12 22.793 28.694 -11.752 1.00 0.00 C ATOM 173 SD MET A 12 23.433 28.670 -10.058 1.00 0.00 S ATOM 174 CE MET A 12 22.182 29.731 -9.293 1.00 0.00 C ATOM 0 H MET A 12 22.130 25.384 -13.880 1.00 0.00 H new ATOM 0 HA MET A 12 23.035 26.246 -11.164 1.00 0.00 H new ATOM 0 HB2 MET A 12 21.390 27.812 -13.149 1.00 0.00 H new ATOM 0 HB3 MET A 12 20.832 27.808 -11.488 1.00 0.00 H new ATOM 0 HG2 MET A 12 23.634 28.553 -12.431 1.00 0.00 H new ATOM 0 HG3 MET A 12 22.391 29.688 -11.945 1.00 0.00 H new ATOM 0 HE1 MET A 12 22.400 29.843 -8.231 1.00 0.00 H new ATOM 0 HE2 MET A 12 22.194 30.710 -9.771 1.00 0.00 H new ATOM 0 HE3 MET A 12 21.198 29.279 -9.415 1.00 0.00 H new ATOM 184 N TYR A 13 21.592 24.295 -10.739 1.00 0.00 N ATOM 185 CA TYR A 13 20.685 23.235 -10.187 1.00 0.00 C ATOM 186 C TYR A 13 19.998 23.828 -8.936 1.00 0.00 C ATOM 187 O TYR A 13 20.152 23.357 -7.824 1.00 0.00 O ATOM 188 CB TYR A 13 21.518 21.971 -9.796 1.00 0.00 C ATOM 189 CG TYR A 13 22.734 21.765 -10.717 1.00 0.00 C ATOM 190 CD1 TYR A 13 23.931 22.400 -10.441 1.00 0.00 C ATOM 191 CD2 TYR A 13 22.654 20.942 -11.823 1.00 0.00 C ATOM 192 CE1 TYR A 13 25.027 22.216 -11.255 1.00 0.00 C ATOM 193 CE2 TYR A 13 23.751 20.759 -12.637 1.00 0.00 C ATOM 194 CZ TYR A 13 24.946 21.394 -12.358 1.00 0.00 C ATOM 195 OH TYR A 13 26.045 21.212 -13.172 1.00 0.00 O ATOM 0 H TYR A 13 22.569 24.188 -10.465 1.00 0.00 H new ATOM 0 HA TYR A 13 19.944 22.934 -10.927 1.00 0.00 H new ATOM 0 HB2 TYR A 13 21.858 22.067 -8.765 1.00 0.00 H new ATOM 0 HB3 TYR A 13 20.879 21.089 -9.840 1.00 0.00 H new ATOM 0 HD1 TYR A 13 24.007 23.046 -9.579 1.00 0.00 H new ATOM 0 HD2 TYR A 13 21.726 20.439 -12.052 1.00 0.00 H new ATOM 0 HE1 TYR A 13 25.955 22.719 -11.027 1.00 0.00 H new ATOM 0 HE2 TYR A 13 23.676 20.114 -13.500 1.00 0.00 H new ATOM 0 HH TYR A 13 25.861 21.586 -14.059 1.00 0.00 H new ATOM 205 N ASP A 14 19.245 24.867 -9.186 1.00 0.00 N ATOM 206 CA ASP A 14 18.496 25.591 -8.114 1.00 0.00 C ATOM 207 C ASP A 14 17.514 24.697 -7.347 1.00 0.00 C ATOM 208 O ASP A 14 17.097 25.043 -6.259 1.00 0.00 O ATOM 209 CB ASP A 14 17.756 26.734 -8.759 1.00 0.00 C ATOM 210 CG ASP A 14 17.299 27.755 -7.701 1.00 0.00 C ATOM 211 OD1 ASP A 14 18.093 28.636 -7.418 1.00 0.00 O ATOM 212 OD2 ASP A 14 16.182 27.596 -7.235 1.00 0.00 O ATOM 0 H ASP A 14 19.114 25.256 -10.120 1.00 0.00 H new ATOM 0 HA ASP A 14 19.217 25.944 -7.376 1.00 0.00 H new ATOM 0 HB2 ASP A 14 18.400 27.224 -9.490 1.00 0.00 H new ATOM 0 HB3 ASP A 14 16.891 26.353 -9.301 1.00 0.00 H new ATOM 217 N CYS A 15 17.183 23.577 -7.942 1.00 0.00 N ATOM 218 CA CYS A 15 16.238 22.615 -7.305 1.00 0.00 C ATOM 219 C CYS A 15 16.665 22.277 -5.872 1.00 0.00 C ATOM 220 O CYS A 15 17.833 22.079 -5.595 1.00 0.00 O ATOM 221 CB CYS A 15 16.193 21.357 -8.168 1.00 0.00 C ATOM 222 SG CYS A 15 16.140 21.609 -9.958 1.00 0.00 S ATOM 0 H CYS A 15 17.534 23.287 -8.855 1.00 0.00 H new ATOM 0 HA CYS A 15 15.247 23.064 -7.240 1.00 0.00 H new ATOM 0 HB2 CYS A 15 17.069 20.751 -7.934 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.317 20.776 -7.879 1.00 0.00 H new ATOM 227 N CYS A 16 15.679 22.224 -5.015 1.00 0.00 N ATOM 228 CA CYS A 16 15.890 21.917 -3.572 1.00 0.00 C ATOM 229 C CYS A 16 16.643 20.608 -3.361 1.00 0.00 C ATOM 230 O CYS A 16 17.568 20.536 -2.574 1.00 0.00 O ATOM 231 CB CYS A 16 14.513 21.861 -2.916 1.00 0.00 C ATOM 232 SG CYS A 16 13.423 23.273 -3.224 1.00 0.00 S ATOM 0 H CYS A 16 14.704 22.387 -5.267 1.00 0.00 H new ATOM 0 HA CYS A 16 16.509 22.693 -3.122 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.008 20.957 -3.257 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.650 21.763 -1.839 1.00 0.00 H new ATOM 237 N THR A 17 16.204 19.618 -4.089 1.00 0.00 N ATOM 238 CA THR A 17 16.830 18.258 -4.005 1.00 0.00 C ATOM 239 C THR A 17 17.634 17.942 -5.274 1.00 0.00 C ATOM 240 O THR A 17 17.650 16.818 -5.740 1.00 0.00 O ATOM 241 CB THR A 17 15.693 17.217 -3.791 1.00 0.00 C ATOM 242 OG1 THR A 17 14.851 17.782 -2.795 1.00 0.00 O ATOM 243 CG2 THR A 17 16.222 15.928 -3.132 1.00 0.00 C ATOM 0 H THR A 17 15.429 19.690 -4.748 1.00 0.00 H new ATOM 0 HA THR A 17 17.530 18.222 -3.170 1.00 0.00 H new ATOM 0 HB THR A 17 15.227 16.994 -4.751 1.00 0.00 H new ATOM 0 HG1 THR A 17 14.106 17.172 -2.612 1.00 0.00 H new ATOM 0 HG21 THR A 17 15.400 15.224 -2.998 1.00 0.00 H new ATOM 0 HG22 THR A 17 16.984 15.479 -3.770 1.00 0.00 H new ATOM 0 HG23 THR A 17 16.656 16.167 -2.161 1.00 0.00 H new ATOM 251 N GLY A 18 18.282 18.966 -5.781 1.00 0.00 N ATOM 252 CA GLY A 18 19.124 18.860 -7.022 1.00 0.00 C ATOM 253 C GLY A 18 18.499 17.925 -8.069 1.00 0.00 C ATOM 254 O GLY A 18 19.164 17.092 -8.652 1.00 0.00 O ATOM 0 H GLY A 18 18.262 19.901 -5.374 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.256 19.851 -7.455 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.116 18.494 -6.756 1.00 0.00 H new ATOM 258 N SER A 19 17.221 18.120 -8.259 1.00 0.00 N ATOM 259 CA SER A 19 16.423 17.311 -9.231 1.00 0.00 C ATOM 260 C SER A 19 16.608 17.772 -10.683 1.00 0.00 C ATOM 261 O SER A 19 16.236 17.066 -11.599 1.00 0.00 O ATOM 262 CB SER A 19 14.952 17.431 -8.825 1.00 0.00 C ATOM 263 OG SER A 19 14.571 16.130 -8.404 1.00 0.00 O ATOM 0 H SER A 19 16.679 18.829 -7.765 1.00 0.00 H new ATOM 0 HA SER A 19 16.768 16.278 -9.196 1.00 0.00 H new ATOM 0 HB2 SER A 19 14.824 18.157 -8.022 1.00 0.00 H new ATOM 0 HB3 SER A 19 14.340 17.769 -9.661 1.00 0.00 H new ATOM 0 HG SER A 19 14.118 16.186 -7.537 1.00 0.00 H new ATOM 269 N CYS A 20 17.177 18.942 -10.823 1.00 0.00 N ATOM 270 CA CYS A 20 17.445 19.568 -12.156 1.00 0.00 C ATOM 271 C CYS A 20 17.745 18.588 -13.292 1.00 0.00 C ATOM 272 O CYS A 20 18.574 17.706 -13.171 1.00 0.00 O ATOM 273 CB CYS A 20 18.619 20.540 -12.018 1.00 0.00 C ATOM 274 SG CYS A 20 18.810 21.742 -13.357 1.00 0.00 S ATOM 0 H CYS A 20 17.480 19.513 -10.034 1.00 0.00 H new ATOM 0 HA CYS A 20 16.519 20.068 -12.437 1.00 0.00 H new ATOM 0 HB2 CYS A 20 18.507 21.084 -11.080 1.00 0.00 H new ATOM 0 HB3 CYS A 20 19.539 19.960 -11.942 1.00 0.00 H new ATOM 279 N ARG A 21 17.031 18.808 -14.362 1.00 0.00 N ATOM 280 CA ARG A 21 17.153 17.978 -15.590 1.00 0.00 C ATOM 281 C ARG A 21 17.413 18.945 -16.747 1.00 0.00 C ATOM 282 O ARG A 21 16.617 19.101 -17.653 1.00 0.00 O ATOM 283 CB ARG A 21 15.834 17.186 -15.778 1.00 0.00 C ATOM 284 CG ARG A 21 16.069 15.976 -16.702 1.00 0.00 C ATOM 285 CD ARG A 21 14.764 15.169 -16.808 1.00 0.00 C ATOM 286 NE ARG A 21 15.059 13.893 -17.529 1.00 0.00 N ATOM 287 CZ ARG A 21 14.149 12.959 -17.665 1.00 0.00 C ATOM 288 NH1 ARG A 21 12.950 13.119 -17.168 1.00 0.00 N ATOM 289 NH2 ARG A 21 14.478 11.872 -18.308 1.00 0.00 N ATOM 0 H ARG A 21 16.343 19.558 -14.435 1.00 0.00 H new ATOM 0 HA ARG A 21 17.966 17.254 -15.535 1.00 0.00 H new ATOM 0 HB2 ARG A 21 15.463 16.848 -14.811 1.00 0.00 H new ATOM 0 HB3 ARG A 21 15.069 17.835 -16.204 1.00 0.00 H new ATOM 0 HG2 ARG A 21 16.386 16.312 -17.689 1.00 0.00 H new ATOM 0 HG3 ARG A 21 16.869 15.349 -16.307 1.00 0.00 H new ATOM 0 HD2 ARG A 21 14.365 14.961 -15.815 1.00 0.00 H new ATOM 0 HD3 ARG A 21 14.006 15.741 -17.343 1.00 0.00 H new ATOM 0 HE ARG A 21 15.988 13.746 -17.924 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.715 13.977 -16.669 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.250 12.386 -17.280 1.00 0.00 H new ATOM 0 HH21 ARG A 21 15.419 11.769 -18.687 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.794 11.126 -18.432 1.00 0.00 H new ATOM 303 N SER A 22 18.554 19.579 -16.628 1.00 0.00 N ATOM 304 CA SER A 22 19.044 20.574 -17.636 1.00 0.00 C ATOM 305 C SER A 22 17.963 21.582 -18.030 1.00 0.00 C ATOM 306 O SER A 22 17.884 22.028 -19.160 1.00 0.00 O ATOM 307 CB SER A 22 19.540 19.800 -18.882 1.00 0.00 C ATOM 308 OG SER A 22 20.528 18.916 -18.370 1.00 0.00 O ATOM 0 H SER A 22 19.190 19.442 -15.843 1.00 0.00 H new ATOM 0 HA SER A 22 19.857 21.149 -17.192 1.00 0.00 H new ATOM 0 HB2 SER A 22 18.727 19.255 -19.362 1.00 0.00 H new ATOM 0 HB3 SER A 22 19.957 20.474 -19.630 1.00 0.00 H new ATOM 0 HG SER A 22 20.898 18.380 -19.102 1.00 0.00 H new ATOM 314 N GLY A 23 17.161 21.905 -17.050 1.00 0.00 N ATOM 315 CA GLY A 23 16.047 22.877 -17.260 1.00 0.00 C ATOM 316 C GLY A 23 14.765 22.490 -16.521 1.00 0.00 C ATOM 317 O GLY A 23 13.954 23.356 -16.258 1.00 0.00 O ATOM 0 H GLY A 23 17.231 21.533 -16.103 1.00 0.00 H new ATOM 0 HA2 GLY A 23 16.367 23.864 -16.927 1.00 0.00 H new ATOM 0 HA3 GLY A 23 15.835 22.953 -18.327 1.00 0.00 H new ATOM 321 N LYS A 24 14.602 21.225 -16.205 1.00 0.00 N ATOM 322 CA LYS A 24 13.360 20.789 -15.475 1.00 0.00 C ATOM 323 C LYS A 24 13.743 20.102 -14.160 1.00 0.00 C ATOM 324 O LYS A 24 14.438 19.109 -14.189 1.00 0.00 O ATOM 325 CB LYS A 24 12.572 19.817 -16.378 1.00 0.00 C ATOM 326 CG LYS A 24 11.155 19.611 -15.789 1.00 0.00 C ATOM 327 CD LYS A 24 10.320 18.701 -16.718 1.00 0.00 C ATOM 328 CE LYS A 24 9.759 19.520 -17.897 1.00 0.00 C ATOM 329 NZ LYS A 24 8.812 18.683 -18.687 1.00 0.00 N ATOM 0 H LYS A 24 15.266 20.481 -16.417 1.00 0.00 H new ATOM 0 HA LYS A 24 12.740 21.655 -15.242 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.504 20.216 -17.390 1.00 0.00 H new ATOM 0 HB3 LYS A 24 13.093 18.862 -16.446 1.00 0.00 H new ATOM 0 HG2 LYS A 24 11.226 19.164 -14.798 1.00 0.00 H new ATOM 0 HG3 LYS A 24 10.659 20.574 -15.669 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.939 17.886 -17.093 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.502 18.249 -16.157 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.250 20.409 -17.525 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.574 19.863 -18.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 8.436 19.240 -19.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.311 17.848 -19.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 8.027 18.377 -18.077 1.00 0.00 H new ATOM 343 N CYS A 25 13.292 20.621 -13.043 1.00 0.00 N ATOM 344 CA CYS A 25 13.649 19.981 -11.742 1.00 0.00 C ATOM 345 C CYS A 25 12.960 18.613 -11.579 1.00 0.00 C ATOM 346 O CYS A 25 11.911 18.476 -10.987 1.00 0.00 O ATOM 347 CB CYS A 25 13.245 20.952 -10.622 1.00 0.00 C ATOM 348 SG CYS A 25 14.312 22.384 -10.336 1.00 0.00 S ATOM 0 H CYS A 25 12.700 21.449 -12.977 1.00 0.00 H new ATOM 0 HA CYS A 25 14.721 19.786 -11.701 1.00 0.00 H new ATOM 0 HB2 CYS A 25 12.242 21.318 -10.839 1.00 0.00 H new ATOM 0 HB3 CYS A 25 13.184 20.387 -9.692 1.00 0.00 H new HETATM 353 N NH2 A 26 13.529 17.561 -12.098 1.00 0.00 N TER 356 NH2 A 26