USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 183 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 Set 1.1: A 4 LYS NZ :NH3+ -112:sc= 0.859 (180deg=-0.786) USER MOD Set 1.2: A 17 SER OG : rot 180:sc= 1.01 USER MOD Set 2.1: A 13 TYR OH : rot 165:sc= 0.994 USER MOD Set 2.2: A 19 SER OG : rot -172:sc= 1.26 USER MOD Single : A 1 CYS N :NH3+ -123:sc= 0.162 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 165:sc= 2.19 (180deg=0.114!) USER MOD Single : A 10 LYS NZ :NH3+ 167:sc= 2.09 (180deg=1.45) USER MOD Single : A 11 THR OG1 : rot 36:sc= 0.496 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 166:sc= 1.04 (180deg=0.674) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.403 -0.306 8.752 1.00 0.00 N ATOM 2 CA CYS A 1 6.580 -0.413 9.967 1.00 0.00 C ATOM 3 C CYS A 1 7.294 0.329 11.085 1.00 0.00 C ATOM 4 O CYS A 1 8.142 1.171 10.800 1.00 0.00 O ATOM 5 CB CYS A 1 6.070 -1.825 10.316 1.00 0.00 C ATOM 6 SG CYS A 1 7.121 -2.854 11.397 1.00 0.00 S ATOM 0 H1 CYS A 1 6.842 0.124 7.989 1.00 0.00 H new ATOM 0 H2 CYS A 1 8.234 0.288 8.947 1.00 0.00 H new ATOM 0 H3 CYS A 1 7.716 -1.254 8.460 1.00 0.00 H new ATOM 0 HA CYS A 1 5.623 0.074 9.780 1.00 0.00 H new ATOM 0 HB2 CYS A 1 5.095 -1.723 10.792 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.914 -2.367 9.383 1.00 0.00 H new ATOM 13 N LYS A 2 6.891 0.077 12.319 1.00 0.00 N ATOM 14 CA LYS A 2 6.952 1.049 13.394 1.00 0.00 C ATOM 15 C LYS A 2 6.908 0.290 14.709 1.00 0.00 C ATOM 16 O LYS A 2 6.981 -0.936 14.754 1.00 0.00 O ATOM 17 CB LYS A 2 5.601 1.799 13.346 1.00 0.00 C ATOM 18 CG LYS A 2 5.594 3.270 13.770 1.00 0.00 C ATOM 19 CD LYS A 2 6.243 3.990 12.584 1.00 0.00 C ATOM 20 CE LYS A 2 6.150 5.517 12.735 1.00 0.00 C ATOM 21 NZ LYS A 2 4.784 6.022 12.481 1.00 0.00 N ATOM 0 H LYS A 2 6.506 -0.823 12.605 1.00 0.00 H new ATOM 0 HA LYS A 2 7.832 1.686 13.307 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.220 1.741 12.326 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.896 1.263 13.981 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.581 3.630 13.952 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.158 3.425 14.690 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.289 3.694 12.505 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.754 3.684 11.659 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.459 5.800 13.741 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.845 5.992 12.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.703 6.997 12.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.593 6.007 11.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.094 5.418 12.971 1.00 0.00 H new ATOM 35 N GLY A 3 6.671 1.072 15.755 1.00 0.00 N ATOM 36 CA GLY A 3 5.943 0.539 16.900 1.00 0.00 C ATOM 37 C GLY A 3 5.262 1.649 17.709 1.00 0.00 C ATOM 38 O GLY A 3 5.065 2.753 17.201 1.00 0.00 O ATOM 0 H GLY A 3 6.961 2.047 15.836 1.00 0.00 H new ATOM 0 HA2 GLY A 3 5.192 -0.172 16.554 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.630 -0.011 17.544 1.00 0.00 H new ATOM 42 N LYS A 4 4.836 1.320 18.931 1.00 0.00 N ATOM 43 CA LYS A 4 3.698 1.900 19.615 1.00 0.00 C ATOM 44 C LYS A 4 3.767 3.397 19.956 1.00 0.00 C ATOM 45 O LYS A 4 4.839 3.964 20.150 1.00 0.00 O ATOM 46 CB LYS A 4 3.440 1.032 20.868 1.00 0.00 C ATOM 47 CG LYS A 4 3.345 -0.496 20.654 1.00 0.00 C ATOM 48 CD LYS A 4 2.314 -0.908 19.586 1.00 0.00 C ATOM 49 CE LYS A 4 2.418 -2.405 19.252 1.00 0.00 C ATOM 50 NZ LYS A 4 1.615 -2.762 18.065 1.00 0.00 N ATOM 0 H LYS A 4 5.304 0.606 19.490 1.00 0.00 H new ATOM 0 HA LYS A 4 2.865 1.885 18.912 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.238 1.225 21.584 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.511 1.368 21.328 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.325 -0.875 20.366 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.085 -0.971 21.600 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.309 -0.682 19.943 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.471 -0.320 18.681 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.462 -2.666 19.076 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.082 -2.992 20.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.818 -3.365 18.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.251 -1.896 17.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.210 -3.277 17.385 1.00 0.00 H new ATOM 64 N GLY A 5 2.579 4.023 19.969 1.00 0.00 N ATOM 65 CA GLY A 5 2.208 5.430 20.131 1.00 0.00 C ATOM 66 C GLY A 5 3.111 6.451 19.440 1.00 0.00 C ATOM 67 O GLY A 5 3.022 7.646 19.717 1.00 0.00 O ATOM 0 H GLY A 5 1.735 3.464 19.847 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.193 5.562 19.756 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.186 5.658 21.197 1.00 0.00 H new ATOM 71 N ALA A 6 3.932 6.009 18.494 1.00 0.00 N ATOM 72 CA ALA A 6 4.663 6.868 17.588 1.00 0.00 C ATOM 73 C ALA A 6 3.665 7.691 16.762 1.00 0.00 C ATOM 74 O ALA A 6 2.634 7.139 16.376 1.00 0.00 O ATOM 75 CB ALA A 6 5.458 5.927 16.690 1.00 0.00 C ATOM 0 H ALA A 6 4.108 5.017 18.337 1.00 0.00 H new ATOM 0 HA ALA A 6 5.319 7.567 18.107 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.038 6.510 15.975 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.132 5.325 17.300 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.773 5.272 16.152 1.00 0.00 H new ATOM 81 N PRO A 7 3.918 8.974 16.449 1.00 0.00 N ATOM 82 CA PRO A 7 3.061 9.673 15.509 1.00 0.00 C ATOM 83 C PRO A 7 2.990 8.905 14.173 1.00 0.00 C ATOM 84 O PRO A 7 3.976 8.319 13.708 1.00 0.00 O ATOM 85 CB PRO A 7 3.641 11.093 15.372 1.00 0.00 C ATOM 86 CG PRO A 7 4.724 11.255 16.466 1.00 0.00 C ATOM 87 CD PRO A 7 5.000 9.818 16.947 1.00 0.00 C ATOM 0 HA PRO A 7 2.029 9.737 15.853 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.071 11.239 14.381 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.858 11.841 15.493 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.625 11.721 16.067 1.00 0.00 H new ATOM 0 HG3 PRO A 7 4.373 11.887 17.282 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.962 9.467 16.575 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.046 9.780 18.035 1.00 0.00 H new ATOM 95 N CYS A 8 1.786 8.837 13.599 1.00 0.00 N ATOM 96 CA CYS A 8 1.396 7.877 12.584 1.00 0.00 C ATOM 97 C CYS A 8 0.433 8.499 11.586 1.00 0.00 C ATOM 98 O CYS A 8 -0.056 9.612 11.770 1.00 0.00 O ATOM 99 CB CYS A 8 0.764 6.702 13.313 1.00 0.00 C ATOM 100 SG CYS A 8 -0.744 7.098 14.225 1.00 0.00 S ATOM 0 H CYS A 8 1.032 9.479 13.844 1.00 0.00 H new ATOM 0 HA CYS A 8 2.259 7.547 12.006 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.538 5.921 12.587 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.494 6.289 14.009 1.00 0.00 H new ATOM 105 N ARG A 9 0.236 7.775 10.489 1.00 0.00 N ATOM 106 CA ARG A 9 -0.210 8.278 9.214 1.00 0.00 C ATOM 107 C ARG A 9 -1.517 7.522 8.939 1.00 0.00 C ATOM 108 O ARG A 9 -1.469 6.367 8.521 1.00 0.00 O ATOM 109 CB ARG A 9 0.925 7.956 8.230 1.00 0.00 C ATOM 110 CG ARG A 9 2.307 8.358 8.790 1.00 0.00 C ATOM 111 CD ARG A 9 3.418 7.921 7.817 1.00 0.00 C ATOM 112 NE ARG A 9 3.740 6.507 8.079 1.00 0.00 N ATOM 113 CZ ARG A 9 4.519 5.641 7.416 1.00 0.00 C ATOM 114 NH1 ARG A 9 5.048 5.948 6.228 1.00 0.00 N ATOM 115 NH2 ARG A 9 4.761 4.465 7.995 1.00 0.00 N ATOM 0 H ARG A 9 0.395 6.768 10.475 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.410 9.347 9.148 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.920 6.889 8.008 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.749 8.478 7.290 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.348 9.437 8.940 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.463 7.894 9.764 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.090 8.050 6.785 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.304 8.542 7.950 1.00 0.00 H new ATOM 0 HE ARG A 9 3.292 6.120 8.910 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.862 6.858 5.807 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.638 5.272 5.742 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.358 4.254 8.908 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.349 3.777 7.525 1.00 0.00 H new ATOM 129 N LYS A 10 -2.676 8.118 9.256 1.00 0.00 N ATOM 130 CA LYS A 10 -3.847 7.319 9.659 1.00 0.00 C ATOM 131 C LYS A 10 -4.273 6.233 8.683 1.00 0.00 C ATOM 132 O LYS A 10 -4.113 5.036 8.921 1.00 0.00 O ATOM 133 CB LYS A 10 -4.966 8.201 10.237 1.00 0.00 C ATOM 134 CG LYS A 10 -5.427 7.696 11.619 1.00 0.00 C ATOM 135 CD LYS A 10 -6.692 8.449 12.010 1.00 0.00 C ATOM 136 CE LYS A 10 -7.054 8.229 13.488 1.00 0.00 C ATOM 137 NZ LYS A 10 -7.248 6.806 13.829 1.00 0.00 N ATOM 0 H LYS A 10 -2.829 9.126 9.243 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.517 6.698 10.492 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.613 9.229 10.323 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.813 8.212 9.551 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.619 6.624 11.586 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.645 7.857 12.361 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.553 9.514 11.825 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.519 8.121 11.381 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.264 8.643 14.115 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.966 8.780 13.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.271 6.697 14.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.147 6.472 13.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.464 6.245 13.439 1.00 0.00 H new ATOM 151 N THR A 11 -4.803 6.676 7.569 1.00 0.00 N ATOM 152 CA THR A 11 -5.215 5.809 6.482 1.00 0.00 C ATOM 153 C THR A 11 -4.059 4.971 5.902 1.00 0.00 C ATOM 154 O THR A 11 -4.324 3.941 5.287 1.00 0.00 O ATOM 155 CB THR A 11 -5.912 6.672 5.421 1.00 0.00 C ATOM 156 OG1 THR A 11 -5.217 7.893 5.258 1.00 0.00 O ATOM 157 CG2 THR A 11 -7.335 7.017 5.875 1.00 0.00 C ATOM 0 H THR A 11 -4.965 7.666 7.385 1.00 0.00 H new ATOM 0 HA THR A 11 -5.914 5.066 6.865 1.00 0.00 H new ATOM 0 HB THR A 11 -5.930 6.109 4.488 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.255 7.738 5.359 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.821 7.629 5.115 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.904 6.098 6.019 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.294 7.569 6.814 1.00 0.00 H new ATOM 165 N MET A 12 -2.786 5.363 6.076 1.00 0.00 N ATOM 166 CA MET A 12 -1.667 4.771 5.337 1.00 0.00 C ATOM 167 C MET A 12 -1.086 3.545 6.073 1.00 0.00 C ATOM 168 O MET A 12 0.122 3.339 6.009 1.00 0.00 O ATOM 169 CB MET A 12 -0.539 5.828 5.054 1.00 0.00 C ATOM 170 CG MET A 12 -0.980 7.215 4.501 1.00 0.00 C ATOM 171 SD MET A 12 -1.884 8.315 5.627 1.00 0.00 S ATOM 172 CE MET A 12 -2.103 9.760 4.566 1.00 0.00 C ATOM 0 H MET A 12 -2.508 6.095 6.730 1.00 0.00 H new ATOM 0 HA MET A 12 -2.063 4.434 4.379 1.00 0.00 H new ATOM 0 HB2 MET A 12 0.008 5.994 5.982 1.00 0.00 H new ATOM 0 HB3 MET A 12 0.163 5.390 4.344 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.088 7.741 4.161 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.604 7.045 3.624 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.644 10.533 5.111 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.127 10.143 4.267 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.670 9.477 3.679 1.00 0.00 H new ATOM 182 N TYR A 13 -1.929 2.738 6.746 1.00 0.00 N ATOM 183 CA TYR A 13 -1.541 1.538 7.523 1.00 0.00 C ATOM 184 C TYR A 13 -0.110 1.628 8.110 1.00 0.00 C ATOM 185 O TYR A 13 0.771 0.830 7.798 1.00 0.00 O ATOM 186 CB TYR A 13 -1.891 0.235 6.794 1.00 0.00 C ATOM 187 CG TYR A 13 -3.093 -0.499 7.387 1.00 0.00 C ATOM 188 CD1 TYR A 13 -4.326 0.163 7.304 1.00 0.00 C ATOM 189 CD2 TYR A 13 -2.952 -1.576 8.293 1.00 0.00 C ATOM 190 CE1 TYR A 13 -5.401 -0.205 8.129 1.00 0.00 C ATOM 191 CE2 TYR A 13 -4.023 -1.933 9.133 1.00 0.00 C ATOM 192 CZ TYR A 13 -5.237 -1.231 9.071 1.00 0.00 C ATOM 193 OH TYR A 13 -6.178 -1.403 10.041 1.00 0.00 O ATOM 0 H TYR A 13 -2.935 2.907 6.766 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.165 1.511 8.417 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.094 0.459 5.747 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.025 -0.427 6.817 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.451 0.968 6.595 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.023 -2.124 8.340 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.351 0.300 8.038 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.910 -2.751 9.829 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.058 -2.280 10.461 1.00 0.00 H new ATOM 203 N ASP A 14 0.127 2.620 8.978 1.00 0.00 N ATOM 204 CA ASP A 14 1.476 2.935 9.477 1.00 0.00 C ATOM 205 C ASP A 14 2.110 1.848 10.353 1.00 0.00 C ATOM 206 O ASP A 14 3.336 1.789 10.457 1.00 0.00 O ATOM 207 CB ASP A 14 1.367 4.255 10.228 1.00 0.00 C ATOM 208 CG ASP A 14 2.643 4.658 10.949 1.00 0.00 C ATOM 209 OD1 ASP A 14 3.611 5.081 10.277 1.00 0.00 O ATOM 210 OD2 ASP A 14 2.658 4.676 12.192 1.00 0.00 O ATOM 0 H ASP A 14 -0.604 3.224 9.353 1.00 0.00 H new ATOM 0 HA ASP A 14 2.151 3.001 8.624 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.095 5.041 9.524 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.558 4.183 10.954 1.00 0.00 H new ATOM 215 N CYS A 15 1.294 1.035 11.028 1.00 0.00 N ATOM 216 CA CYS A 15 1.740 0.290 12.209 1.00 0.00 C ATOM 217 C CYS A 15 2.033 -1.165 11.921 1.00 0.00 C ATOM 218 O CYS A 15 1.465 -1.758 11.009 1.00 0.00 O ATOM 219 CB CYS A 15 0.759 0.368 13.381 1.00 0.00 C ATOM 220 SG CYS A 15 0.253 2.037 13.784 1.00 0.00 S ATOM 0 H CYS A 15 0.318 0.875 10.777 1.00 0.00 H new ATOM 0 HA CYS A 15 2.667 0.787 12.493 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.125 -0.223 13.143 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.219 -0.085 14.259 1.00 0.00 H new ATOM 225 N CYS A 16 2.928 -1.740 12.724 1.00 0.00 N ATOM 226 CA CYS A 16 3.439 -3.065 12.405 1.00 0.00 C ATOM 227 C CYS A 16 2.367 -4.079 12.869 1.00 0.00 C ATOM 228 O CYS A 16 2.218 -5.133 12.257 1.00 0.00 O ATOM 229 CB CYS A 16 4.732 -3.331 13.191 1.00 0.00 C ATOM 230 SG CYS A 16 5.903 -4.340 12.256 1.00 0.00 S ATOM 0 H CYS A 16 3.303 -1.321 13.575 1.00 0.00 H new ATOM 0 HA CYS A 16 3.649 -3.149 11.339 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.200 -2.381 13.450 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.489 -3.833 14.128 1.00 0.00 H new ATOM 235 N SER A 17 1.666 -3.809 13.990 1.00 0.00 N ATOM 236 CA SER A 17 0.863 -4.772 14.743 1.00 0.00 C ATOM 237 C SER A 17 -0.254 -4.069 15.499 1.00 0.00 C ATOM 238 O SER A 17 -0.316 -4.031 16.730 1.00 0.00 O ATOM 239 CB SER A 17 1.792 -5.507 15.661 1.00 0.00 C ATOM 240 OG SER A 17 2.634 -4.648 16.421 1.00 0.00 O ATOM 0 H SER A 17 1.649 -2.877 14.404 1.00 0.00 H new ATOM 0 HA SER A 17 0.374 -5.481 14.074 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.205 -6.123 16.342 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.412 -6.183 15.073 1.00 0.00 H new ATOM 0 HG SER A 17 3.213 -5.186 17.000 1.00 0.00 H new ATOM 246 N GLY A 18 -1.107 -3.480 14.689 1.00 0.00 N ATOM 247 CA GLY A 18 -2.225 -2.622 15.043 1.00 0.00 C ATOM 248 C GLY A 18 -2.353 -1.637 13.891 1.00 0.00 C ATOM 249 O GLY A 18 -1.823 -1.913 12.812 1.00 0.00 O ATOM 0 H GLY A 18 -1.032 -3.597 13.679 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.140 -3.200 15.170 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.041 -2.105 15.985 1.00 0.00 H new ATOM 253 N SER A 19 -2.981 -0.477 14.094 1.00 0.00 N ATOM 254 CA SER A 19 -2.906 0.573 13.072 1.00 0.00 C ATOM 255 C SER A 19 -3.249 1.928 13.699 1.00 0.00 C ATOM 256 O SER A 19 -3.978 1.930 14.683 1.00 0.00 O ATOM 257 CB SER A 19 -3.841 0.184 11.904 1.00 0.00 C ATOM 258 OG SER A 19 -4.950 -0.587 12.342 1.00 0.00 O ATOM 0 H SER A 19 -3.528 -0.244 14.923 1.00 0.00 H new ATOM 0 HA SER A 19 -1.897 0.668 12.670 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.200 1.088 11.411 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.277 -0.381 11.162 1.00 0.00 H new ATOM 0 HG SER A 19 -5.446 -0.917 11.564 1.00 0.00 H new ATOM 264 N CYS A 20 -2.714 3.043 13.159 1.00 0.00 N ATOM 265 CA CYS A 20 -2.858 4.434 13.627 1.00 0.00 C ATOM 266 C CYS A 20 -4.241 4.728 14.214 1.00 0.00 C ATOM 267 O CYS A 20 -5.145 5.181 13.512 1.00 0.00 O ATOM 268 CB CYS A 20 -2.539 5.328 12.442 1.00 0.00 C ATOM 269 SG CYS A 20 -2.266 7.075 12.824 1.00 0.00 S ATOM 0 H CYS A 20 -2.129 2.989 12.325 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.170 4.621 14.452 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.648 4.940 11.948 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.358 5.256 11.726 1.00 0.00 H new ATOM 274 N GLY A 21 -4.400 4.436 15.503 1.00 0.00 N ATOM 275 CA GLY A 21 -5.710 4.033 16.039 1.00 0.00 C ATOM 276 C GLY A 21 -6.508 5.201 16.664 1.00 0.00 C ATOM 277 O GLY A 21 -6.265 6.353 16.284 1.00 0.00 O ATOM 0 H GLY A 21 -3.650 4.468 16.194 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -6.300 3.588 15.238 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.563 3.260 16.793 1.00 0.00 H new ATOM 281 N ARG A 22 -7.490 4.985 17.565 1.00 0.00 N ATOM 282 CA ARG A 22 -8.377 6.039 18.052 1.00 0.00 C ATOM 283 C ARG A 22 -7.559 7.080 18.817 1.00 0.00 C ATOM 284 O ARG A 22 -7.884 8.263 18.810 1.00 0.00 O ATOM 285 CB ARG A 22 -9.468 5.422 18.947 1.00 0.00 C ATOM 286 CG ARG A 22 -10.598 4.685 18.200 1.00 0.00 C ATOM 287 CD ARG A 22 -10.168 3.660 17.137 1.00 0.00 C ATOM 288 NE ARG A 22 -9.314 2.591 17.681 1.00 0.00 N ATOM 289 CZ ARG A 22 -8.541 1.753 16.966 1.00 0.00 C ATOM 290 NH1 ARG A 22 -8.502 1.821 15.632 1.00 0.00 N ATOM 291 NH2 ARG A 22 -7.785 0.857 17.601 1.00 0.00 N ATOM 0 H ARG A 22 -7.683 4.069 17.970 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.864 6.534 17.212 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.996 4.723 19.637 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.911 6.215 19.550 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -11.216 4.172 18.937 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.230 5.431 17.718 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.056 3.215 16.689 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -9.632 4.175 16.339 1.00 0.00 H new ATOM 0 HE ARG A 22 -9.308 2.475 18.694 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -9.064 2.516 15.140 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.910 1.178 15.106 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.796 0.811 18.620 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -7.196 0.217 17.068 1.00 0.00 H new ATOM 305 N ARG A 23 -6.452 6.634 19.416 1.00 0.00 N ATOM 306 CA ARG A 23 -5.497 7.475 20.117 1.00 0.00 C ATOM 307 C ARG A 23 -4.872 8.554 19.212 1.00 0.00 C ATOM 308 O ARG A 23 -4.331 9.530 19.737 1.00 0.00 O ATOM 309 CB ARG A 23 -4.418 6.575 20.751 1.00 0.00 C ATOM 310 CG ARG A 23 -3.665 5.701 19.730 1.00 0.00 C ATOM 311 CD ARG A 23 -4.019 4.210 19.823 1.00 0.00 C ATOM 312 NE ARG A 23 -3.432 3.455 18.703 1.00 0.00 N ATOM 313 CZ ARG A 23 -3.732 2.179 18.384 1.00 0.00 C ATOM 314 NH1 ARG A 23 -4.645 1.483 19.062 1.00 0.00 N ATOM 315 NH2 ARG A 23 -3.151 1.586 17.343 1.00 0.00 N ATOM 0 H ARG A 23 -6.194 5.647 19.423 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.027 8.022 20.896 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.700 7.201 21.280 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.886 5.929 21.494 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.888 6.057 18.724 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.592 5.822 19.881 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.657 3.805 20.768 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.102 4.089 19.819 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.744 3.935 18.123 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.137 1.914 19.845 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.851 0.520 18.798 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.472 2.097 16.778 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.385 0.621 17.110 1.00 0.00 H new ATOM 329 N GLY A 24 -4.896 8.386 17.879 1.00 0.00 N ATOM 330 CA GLY A 24 -4.280 9.336 16.942 1.00 0.00 C ATOM 331 C GLY A 24 -2.746 9.261 16.976 1.00 0.00 C ATOM 332 O GLY A 24 -2.070 10.267 16.786 1.00 0.00 O ATOM 0 H GLY A 24 -5.342 7.590 17.423 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.631 9.128 15.931 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.600 10.348 17.189 1.00 0.00 H new ATOM 336 N LYS A 25 -2.208 8.070 17.258 1.00 0.00 N ATOM 337 CA LYS A 25 -0.801 7.720 17.508 1.00 0.00 C ATOM 338 C LYS A 25 -0.773 6.202 17.261 1.00 0.00 C ATOM 339 O LYS A 25 -1.857 5.605 17.277 1.00 0.00 O ATOM 340 CB LYS A 25 -0.316 8.062 18.933 1.00 0.00 C ATOM 341 CG LYS A 25 -1.032 9.269 19.526 1.00 0.00 C ATOM 342 CD LYS A 25 -0.433 9.574 20.889 1.00 0.00 C ATOM 343 CE LYS A 25 -1.332 10.513 21.713 1.00 0.00 C ATOM 344 NZ LYS A 25 -2.706 9.989 21.882 1.00 0.00 N ATOM 0 H LYS A 25 -2.803 7.244 17.324 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.127 8.290 16.868 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.470 7.199 19.581 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.756 8.256 18.910 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.928 10.131 18.867 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.099 9.066 19.620 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.282 8.643 21.436 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.548 10.031 20.760 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.884 10.669 22.694 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.377 11.487 21.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.193 10.526 22.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.227 10.087 20.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.664 8.985 22.150 1.00 0.00 H new ATOM 358 N CYS A 26 0.414 5.626 16.988 1.00 0.00 N ATOM 359 CA CYS A 26 0.537 4.414 16.123 1.00 0.00 C ATOM 360 C CYS A 26 -0.583 3.475 16.563 1.00 0.00 C ATOM 361 O CYS A 26 -1.533 3.125 15.876 1.00 0.00 O ATOM 362 CB CYS A 26 1.792 3.464 16.176 1.00 0.00 C ATOM 363 SG CYS A 26 2.059 2.783 14.522 1.00 0.00 S ATOM 0 H CYS A 26 1.304 5.971 17.348 1.00 0.00 H new ATOM 0 HA CYS A 26 0.558 4.863 15.130 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.672 4.016 16.506 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.631 2.661 16.896 1.00 0.00 H new