USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=8 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 Set 1.1: A 13 TYR OH : rot 165:sc= 0.752 USER MOD Set 1.2: A 19 SER OG : rot -149:sc= 1 USER MOD Single : A 1 CYS N :NH3+ -131:sc= 0.429 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 155:sc= 2.15 (180deg=0.0572) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -167:sc= -0.347 (180deg=-0.839) USER MOD Single : A 11 THR OG1 : rot 52:sc= 0.346 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -60:sc= 0.924 USER MOD Single : A 25 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00767) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 8.058 0.070 9.040 1.00 0.00 N ATOM 2 CA CYS A 1 6.797 0.317 9.756 1.00 0.00 C ATOM 3 C CYS A 1 7.008 1.055 11.053 1.00 0.00 C ATOM 4 O CYS A 1 8.084 0.969 11.641 1.00 0.00 O ATOM 5 CB CYS A 1 5.924 -0.913 10.000 1.00 0.00 C ATOM 6 SG CYS A 1 6.739 -2.510 10.163 1.00 0.00 S ATOM 0 H1 CYS A 1 7.956 0.361 8.047 1.00 0.00 H new ATOM 0 H2 CYS A 1 8.822 0.618 9.484 1.00 0.00 H new ATOM 0 H3 CYS A 1 8.289 -0.943 9.082 1.00 0.00 H new ATOM 0 HA CYS A 1 6.242 0.947 9.061 1.00 0.00 H new ATOM 0 HB2 CYS A 1 5.347 -0.738 10.908 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.211 -0.984 9.179 1.00 0.00 H new ATOM 13 N LYS A 2 5.950 1.730 11.499 1.00 0.00 N ATOM 14 CA LYS A 2 5.933 2.447 12.752 1.00 0.00 C ATOM 15 C LYS A 2 5.569 1.470 13.863 1.00 0.00 C ATOM 16 O LYS A 2 5.161 0.333 13.620 1.00 0.00 O ATOM 17 CB LYS A 2 4.775 3.456 12.697 1.00 0.00 C ATOM 18 CG LYS A 2 5.018 4.738 13.483 1.00 0.00 C ATOM 19 CD LYS A 2 6.244 5.450 12.888 1.00 0.00 C ATOM 20 CE LYS A 2 5.999 6.952 12.802 1.00 0.00 C ATOM 21 NZ LYS A 2 5.057 7.289 11.718 1.00 0.00 N ATOM 0 H LYS A 2 5.071 1.789 10.984 1.00 0.00 H new ATOM 0 HA LYS A 2 6.899 2.921 12.924 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.583 3.714 11.655 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.873 2.976 13.078 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.142 5.385 13.432 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.186 4.511 14.536 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.121 5.253 13.505 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.457 5.053 11.895 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.604 7.312 13.752 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.945 7.466 12.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.590 8.193 11.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.576 7.372 10.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.340 6.540 11.636 1.00 0.00 H new ATOM 35 N GLY A 3 5.578 2.002 15.078 1.00 0.00 N ATOM 36 CA GLY A 3 4.700 1.525 16.133 1.00 0.00 C ATOM 37 C GLY A 3 5.084 2.225 17.452 1.00 0.00 C ATOM 38 O GLY A 3 5.926 3.115 17.423 1.00 0.00 O ATOM 0 H GLY A 3 6.189 2.770 15.357 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.660 1.735 15.883 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.790 0.444 16.239 1.00 0.00 H new ATOM 42 N LYS A 4 4.435 1.862 18.568 1.00 0.00 N ATOM 43 CA LYS A 4 4.438 2.441 19.918 1.00 0.00 C ATOM 44 C LYS A 4 4.498 3.975 20.093 1.00 0.00 C ATOM 45 O LYS A 4 5.476 4.610 19.725 1.00 0.00 O ATOM 46 CB LYS A 4 5.457 1.690 20.787 1.00 0.00 C ATOM 47 CG LYS A 4 5.405 2.036 22.285 1.00 0.00 C ATOM 48 CD LYS A 4 4.244 1.300 22.975 1.00 0.00 C ATOM 49 CE LYS A 4 4.192 1.584 24.485 1.00 0.00 C ATOM 50 NZ LYS A 4 3.419 2.802 24.800 1.00 0.00 N ATOM 0 H LYS A 4 3.817 1.051 18.540 1.00 0.00 H new ATOM 0 HA LYS A 4 3.418 2.281 20.267 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.294 0.619 20.670 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.459 1.903 20.414 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.348 1.763 22.759 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.285 3.112 22.410 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.302 1.602 22.518 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.348 0.227 22.812 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.747 0.731 24.998 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.207 1.692 24.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.412 2.952 25.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.857 3.622 24.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.443 2.691 24.460 1.00 0.00 H new ATOM 64 N GLY A 5 3.422 4.550 20.669 1.00 0.00 N ATOM 65 CA GLY A 5 2.830 5.899 20.676 1.00 0.00 C ATOM 66 C GLY A 5 3.437 6.870 19.677 1.00 0.00 C ATOM 67 O GLY A 5 3.508 8.072 19.923 1.00 0.00 O ATOM 0 H GLY A 5 2.839 3.951 21.254 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.762 5.812 20.474 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.932 6.319 21.677 1.00 0.00 H new ATOM 71 N ALA A 6 3.883 6.344 18.545 1.00 0.00 N ATOM 72 CA ALA A 6 4.649 7.109 17.593 1.00 0.00 C ATOM 73 C ALA A 6 3.732 7.994 16.734 1.00 0.00 C ATOM 74 O ALA A 6 2.639 7.542 16.391 1.00 0.00 O ATOM 75 CB ALA A 6 5.392 6.067 16.781 1.00 0.00 C ATOM 0 H ALA A 6 3.720 5.376 18.268 1.00 0.00 H new ATOM 0 HA ALA A 6 5.341 7.806 18.065 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.004 6.562 16.027 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.032 5.480 17.440 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.675 5.408 16.291 1.00 0.00 H new ATOM 81 N PRO A 7 4.153 9.226 16.377 1.00 0.00 N ATOM 82 CA PRO A 7 3.483 10.093 15.409 1.00 0.00 C ATOM 83 C PRO A 7 3.225 9.376 14.080 1.00 0.00 C ATOM 84 O PRO A 7 4.107 9.257 13.229 1.00 0.00 O ATOM 85 CB PRO A 7 4.399 11.310 15.232 1.00 0.00 C ATOM 86 CG PRO A 7 5.109 11.396 16.579 1.00 0.00 C ATOM 87 CD PRO A 7 5.294 9.925 16.951 1.00 0.00 C ATOM 0 HA PRO A 7 2.497 10.390 15.766 1.00 0.00 H new ATOM 0 HB2 PRO A 7 5.103 11.171 14.412 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.832 12.215 15.015 1.00 0.00 H new ATOM 0 HG2 PRO A 7 6.063 11.918 16.502 1.00 0.00 H new ATOM 0 HG3 PRO A 7 4.512 11.930 17.319 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.232 9.536 16.554 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.328 9.796 18.033 1.00 0.00 H new ATOM 95 N CYS A 8 2.015 8.852 13.921 1.00 0.00 N ATOM 96 CA CYS A 8 1.671 7.866 12.925 1.00 0.00 C ATOM 97 C CYS A 8 0.811 8.432 11.820 1.00 0.00 C ATOM 98 O CYS A 8 0.216 9.503 11.916 1.00 0.00 O ATOM 99 CB CYS A 8 0.903 6.736 13.600 1.00 0.00 C ATOM 100 SG CYS A 8 -0.716 7.366 14.070 1.00 0.00 S ATOM 0 H CYS A 8 1.224 9.117 14.508 1.00 0.00 H new ATOM 0 HA CYS A 8 2.601 7.514 12.478 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.800 5.888 12.923 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.443 6.380 14.477 1.00 0.00 H new ATOM 105 N ARG A 9 0.769 7.649 10.754 1.00 0.00 N ATOM 106 CA ARG A 9 0.285 8.051 9.467 1.00 0.00 C ATOM 107 C ARG A 9 -0.915 7.135 9.205 1.00 0.00 C ATOM 108 O ARG A 9 -0.893 6.303 8.300 1.00 0.00 O ATOM 109 CB ARG A 9 1.494 7.901 8.538 1.00 0.00 C ATOM 110 CG ARG A 9 2.775 8.462 9.204 1.00 0.00 C ATOM 111 CD ARG A 9 3.980 8.353 8.259 1.00 0.00 C ATOM 112 NE ARG A 9 4.391 6.938 8.174 1.00 0.00 N ATOM 113 CZ ARG A 9 5.589 6.396 7.900 1.00 0.00 C ATOM 114 NH1 ARG A 9 6.658 7.143 7.626 1.00 0.00 N ATOM 115 NH2 ARG A 9 5.680 5.067 7.939 1.00 0.00 N ATOM 0 H ARG A 9 1.086 6.680 10.775 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.075 9.072 9.340 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.639 6.850 8.290 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.306 8.427 7.602 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.618 9.505 9.481 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.980 7.915 10.125 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.720 8.730 7.270 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.804 8.964 8.626 1.00 0.00 H new ATOM 0 HE ARG A 9 3.646 6.264 8.352 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.581 8.160 7.620 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.553 6.698 7.422 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.860 4.506 8.170 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.570 4.611 7.738 1.00 0.00 H new ATOM 129 N LYS A 10 -1.916 7.256 10.097 1.00 0.00 N ATOM 130 CA LYS A 10 -2.921 6.207 10.421 1.00 0.00 C ATOM 131 C LYS A 10 -3.248 5.270 9.265 1.00 0.00 C ATOM 132 O LYS A 10 -3.048 4.054 9.321 1.00 0.00 O ATOM 133 CB LYS A 10 -4.199 6.861 10.965 1.00 0.00 C ATOM 134 CG LYS A 10 -4.049 7.529 12.350 1.00 0.00 C ATOM 135 CD LYS A 10 -4.743 8.900 12.392 1.00 0.00 C ATOM 136 CE LYS A 10 -6.231 8.776 12.740 1.00 0.00 C ATOM 137 NZ LYS A 10 -6.942 7.812 11.882 1.00 0.00 N ATOM 0 H LYS A 10 -2.059 8.112 10.633 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.465 5.575 11.183 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.538 7.611 10.251 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.980 6.103 11.026 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.475 6.881 13.116 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.991 7.648 12.585 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.249 9.535 13.128 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.636 9.391 11.425 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.331 8.471 13.782 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.703 9.754 12.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.968 7.927 12.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.693 7.984 10.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.667 6.844 12.145 1.00 0.00 H new ATOM 151 N THR A 11 -3.766 5.887 8.226 1.00 0.00 N ATOM 152 CA THR A 11 -4.402 5.239 7.098 1.00 0.00 C ATOM 153 C THR A 11 -3.453 4.276 6.374 1.00 0.00 C ATOM 154 O THR A 11 -3.917 3.239 5.904 1.00 0.00 O ATOM 155 CB THR A 11 -4.963 6.320 6.163 1.00 0.00 C ATOM 156 OG1 THR A 11 -4.036 7.381 6.041 1.00 0.00 O ATOM 157 CG2 THR A 11 -6.259 6.906 6.729 1.00 0.00 C ATOM 0 H THR A 11 -3.755 6.903 8.140 1.00 0.00 H new ATOM 0 HA THR A 11 -5.223 4.618 7.456 1.00 0.00 H new ATOM 0 HB THR A 11 -5.152 5.855 5.195 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.159 7.022 5.792 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.639 7.670 6.051 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.000 6.114 6.836 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.061 7.352 7.704 1.00 0.00 H new ATOM 165 N MET A 12 -2.137 4.535 6.325 1.00 0.00 N ATOM 166 CA MET A 12 -1.202 3.642 5.626 1.00 0.00 C ATOM 167 C MET A 12 -0.834 2.411 6.480 1.00 0.00 C ATOM 168 O MET A 12 0.276 1.901 6.352 1.00 0.00 O ATOM 169 CB MET A 12 0.098 4.389 5.160 1.00 0.00 C ATOM 170 CG MET A 12 -0.075 5.710 4.355 1.00 0.00 C ATOM 171 SD MET A 12 -0.700 7.157 5.251 1.00 0.00 S ATOM 172 CE MET A 12 -0.767 8.355 3.899 1.00 0.00 C ATOM 0 H MET A 12 -1.700 5.349 6.757 1.00 0.00 H new ATOM 0 HA MET A 12 -1.725 3.295 4.735 1.00 0.00 H new ATOM 0 HB2 MET A 12 0.692 4.612 6.046 1.00 0.00 H new ATOM 0 HB3 MET A 12 0.681 3.699 4.550 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.892 5.972 3.925 1.00 0.00 H new ATOM 0 HG3 MET A 12 -0.750 5.511 3.523 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.133 9.310 4.277 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.231 8.489 3.482 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.439 7.990 3.122 1.00 0.00 H new ATOM 182 N TYR A 13 -1.744 1.920 7.338 1.00 0.00 N ATOM 183 CA TYR A 13 -1.474 0.824 8.284 1.00 0.00 C ATOM 184 C TYR A 13 -0.112 1.043 8.971 1.00 0.00 C ATOM 185 O TYR A 13 0.755 0.172 9.014 1.00 0.00 O ATOM 186 CB TYR A 13 -1.702 -0.542 7.638 1.00 0.00 C ATOM 187 CG TYR A 13 -3.038 -1.171 8.012 1.00 0.00 C ATOM 188 CD1 TYR A 13 -4.182 -0.456 7.641 1.00 0.00 C ATOM 189 CD2 TYR A 13 -3.153 -2.207 8.967 1.00 0.00 C ATOM 190 CE1 TYR A 13 -5.432 -0.741 8.213 1.00 0.00 C ATOM 191 CE2 TYR A 13 -4.402 -2.488 9.549 1.00 0.00 C ATOM 192 CZ TYR A 13 -5.538 -1.748 9.184 1.00 0.00 C ATOM 193 OH TYR A 13 -6.668 -1.843 9.941 1.00 0.00 O ATOM 0 H TYR A 13 -2.698 2.277 7.395 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.199 0.834 9.098 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.649 -0.437 6.554 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.897 -1.215 7.933 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.102 0.328 6.903 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.283 -2.782 9.249 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.308 -0.188 7.907 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.488 -3.278 10.281 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.690 -2.715 10.388 1.00 0.00 H new ATOM 203 N ASP A 14 0.076 2.253 9.513 1.00 0.00 N ATOM 204 CA ASP A 14 1.423 2.728 9.870 1.00 0.00 C ATOM 205 C ASP A 14 2.094 1.876 10.953 1.00 0.00 C ATOM 206 O ASP A 14 3.293 1.624 10.917 1.00 0.00 O ATOM 207 CB ASP A 14 1.342 4.208 10.220 1.00 0.00 C ATOM 208 CG ASP A 14 2.698 4.893 10.202 1.00 0.00 C ATOM 209 OD1 ASP A 14 3.443 4.704 9.218 1.00 0.00 O ATOM 210 OD2 ASP A 14 2.951 5.705 11.118 1.00 0.00 O ATOM 0 H ASP A 14 -0.675 2.914 9.713 1.00 0.00 H new ATOM 0 HA ASP A 14 2.081 2.612 9.009 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.678 4.708 9.514 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.897 4.319 11.209 1.00 0.00 H new ATOM 215 N CYS A 15 1.308 1.335 11.881 1.00 0.00 N ATOM 216 CA CYS A 15 1.680 0.631 13.132 1.00 0.00 C ATOM 217 C CYS A 15 2.138 -0.818 12.940 1.00 0.00 C ATOM 218 O CYS A 15 2.029 -1.686 13.806 1.00 0.00 O ATOM 219 CB CYS A 15 0.367 0.549 13.886 1.00 0.00 C ATOM 220 SG CYS A 15 0.050 1.995 14.892 1.00 0.00 S ATOM 0 H CYS A 15 0.294 1.376 11.777 1.00 0.00 H new ATOM 0 HA CYS A 15 2.505 1.161 13.608 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.448 0.423 13.173 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.374 -0.336 14.523 1.00 0.00 H new ATOM 225 N CYS A 16 2.551 -1.063 11.718 1.00 0.00 N ATOM 226 CA CYS A 16 2.942 -2.273 10.971 1.00 0.00 C ATOM 227 C CYS A 16 1.820 -3.299 10.830 1.00 0.00 C ATOM 228 O CYS A 16 1.786 -4.071 9.876 1.00 0.00 O ATOM 229 CB CYS A 16 4.086 -3.007 11.675 1.00 0.00 C ATOM 230 SG CYS A 16 5.177 -3.853 10.504 1.00 0.00 S ATOM 0 H CYS A 16 2.642 -0.263 11.091 1.00 0.00 H new ATOM 0 HA CYS A 16 3.226 -1.900 9.987 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.667 -2.295 12.261 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.673 -3.734 12.375 1.00 0.00 H new ATOM 235 N SER A 17 0.997 -3.380 11.867 1.00 0.00 N ATOM 236 CA SER A 17 0.303 -4.598 12.262 1.00 0.00 C ATOM 237 C SER A 17 -1.196 -4.371 12.353 1.00 0.00 C ATOM 238 O SER A 17 -1.929 -4.379 11.367 1.00 0.00 O ATOM 239 CB SER A 17 0.971 -5.135 13.541 1.00 0.00 C ATOM 240 OG SER A 17 0.982 -4.154 14.566 1.00 0.00 O ATOM 0 H SER A 17 0.789 -2.584 12.470 1.00 0.00 H new ATOM 0 HA SER A 17 0.397 -5.377 11.505 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.439 -6.021 13.888 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.992 -5.444 13.319 1.00 0.00 H new ATOM 0 HG SER A 17 1.478 -3.366 14.260 1.00 0.00 H new ATOM 246 N GLY A 18 -1.605 -4.130 13.583 1.00 0.00 N ATOM 247 CA GLY A 18 -2.765 -3.315 13.892 1.00 0.00 C ATOM 248 C GLY A 18 -2.543 -1.900 13.350 1.00 0.00 C ATOM 249 O GLY A 18 -1.572 -1.639 12.641 1.00 0.00 O ATOM 0 H GLY A 18 -1.134 -4.500 14.409 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.660 -3.751 13.448 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.926 -3.284 14.970 1.00 0.00 H new ATOM 253 N SER A 19 -3.442 -0.976 13.677 1.00 0.00 N ATOM 254 CA SER A 19 -3.505 0.329 13.022 1.00 0.00 C ATOM 255 C SER A 19 -3.735 1.411 14.085 1.00 0.00 C ATOM 256 O SER A 19 -4.052 1.078 15.227 1.00 0.00 O ATOM 257 CB SER A 19 -4.609 0.201 11.940 1.00 0.00 C ATOM 258 OG SER A 19 -5.598 -0.738 12.342 1.00 0.00 O ATOM 0 H SER A 19 -4.147 -1.109 14.402 1.00 0.00 H new ATOM 0 HA SER A 19 -2.585 0.633 12.523 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.071 1.173 11.768 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.165 -0.112 10.995 1.00 0.00 H new ATOM 0 HG SER A 19 -5.978 -1.172 11.550 1.00 0.00 H new ATOM 264 N CYS A 20 -3.453 2.687 13.774 1.00 0.00 N ATOM 265 CA CYS A 20 -3.125 3.707 14.768 1.00 0.00 C ATOM 266 C CYS A 20 -4.277 4.320 15.579 1.00 0.00 C ATOM 267 O CYS A 20 -4.451 5.537 15.679 1.00 0.00 O ATOM 268 CB CYS A 20 -2.247 4.756 14.095 1.00 0.00 C ATOM 269 SG CYS A 20 -1.551 5.921 15.256 1.00 0.00 S ATOM 0 H CYS A 20 -3.448 3.036 12.816 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.592 3.186 15.563 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.440 4.258 13.558 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.837 5.296 13.354 1.00 0.00 H new ATOM 274 N GLY A 21 -4.986 3.443 16.284 1.00 0.00 N ATOM 275 CA GLY A 21 -5.711 3.758 17.522 1.00 0.00 C ATOM 276 C GLY A 21 -6.881 4.733 17.391 1.00 0.00 C ATOM 277 O GLY A 21 -7.477 5.063 18.413 1.00 0.00 O ATOM 0 H GLY A 21 -5.078 2.466 16.007 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -6.087 2.826 17.945 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.001 4.170 18.239 1.00 0.00 H new ATOM 281 N ARG A 22 -7.170 5.276 16.205 1.00 0.00 N ATOM 282 CA ARG A 22 -8.055 6.422 15.997 1.00 0.00 C ATOM 283 C ARG A 22 -7.440 7.719 16.551 1.00 0.00 C ATOM 284 O ARG A 22 -7.474 8.748 15.882 1.00 0.00 O ATOM 285 CB ARG A 22 -9.487 6.176 16.507 1.00 0.00 C ATOM 286 CG ARG A 22 -10.074 4.805 16.125 1.00 0.00 C ATOM 287 CD ARG A 22 -10.001 4.492 14.624 1.00 0.00 C ATOM 288 NE ARG A 22 -10.742 5.481 13.824 1.00 0.00 N ATOM 289 CZ ARG A 22 -10.454 5.862 12.567 1.00 0.00 C ATOM 290 NH1 ARG A 22 -9.399 5.365 11.918 1.00 0.00 N ATOM 291 NH2 ARG A 22 -11.227 6.764 11.954 1.00 0.00 N ATOM 0 H ARG A 22 -6.780 4.916 15.334 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.152 6.552 14.919 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -9.494 6.270 17.593 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -10.138 6.958 16.115 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -9.543 4.028 16.674 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.116 4.765 16.444 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.958 4.475 14.306 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -10.407 3.497 14.440 1.00 0.00 H new ATOM 0 HE ARG A 22 -11.551 5.919 14.265 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -8.794 4.683 12.375 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -9.198 5.667 10.965 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -12.032 7.160 12.440 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.012 7.056 11.001 1.00 0.00 H new ATOM 305 N ARG A 23 -6.852 7.678 17.752 1.00 0.00 N ATOM 306 CA ARG A 23 -6.195 8.807 18.400 1.00 0.00 C ATOM 307 C ARG A 23 -5.019 9.390 17.603 1.00 0.00 C ATOM 308 O ARG A 23 -4.627 10.528 17.853 1.00 0.00 O ATOM 309 CB ARG A 23 -5.730 8.408 19.810 1.00 0.00 C ATOM 310 CG ARG A 23 -4.759 7.213 19.821 1.00 0.00 C ATOM 311 CD ARG A 23 -3.814 7.303 21.026 1.00 0.00 C ATOM 312 NE ARG A 23 -2.765 6.271 20.981 1.00 0.00 N ATOM 313 CZ ARG A 23 -1.863 6.045 21.952 1.00 0.00 C ATOM 314 NH1 ARG A 23 -1.836 6.804 23.047 1.00 0.00 N ATOM 315 NH2 ARG A 23 -0.975 5.059 21.819 1.00 0.00 N ATOM 0 H ARG A 23 -6.822 6.827 18.314 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.942 9.598 18.456 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.246 9.264 20.280 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.602 8.163 20.416 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.321 6.280 19.860 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.180 7.198 18.897 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.351 8.290 21.051 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.388 7.197 21.946 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.719 5.682 20.149 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.505 7.567 23.156 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.147 6.622 23.777 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.981 4.477 20.981 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.290 4.887 22.555 1.00 0.00 H new ATOM 329 N GLY A 24 -4.412 8.629 16.686 1.00 0.00 N ATOM 330 CA GLY A 24 -3.277 9.141 15.921 1.00 0.00 C ATOM 331 C GLY A 24 -1.956 9.159 16.709 1.00 0.00 C ATOM 332 O GLY A 24 -1.094 9.990 16.432 1.00 0.00 O ATOM 0 H GLY A 24 -4.684 7.672 16.460 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.148 8.531 15.027 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.503 10.153 15.586 1.00 0.00 H new ATOM 336 N LYS A 25 -1.759 8.204 17.626 1.00 0.00 N ATOM 337 CA LYS A 25 -0.438 7.698 18.010 1.00 0.00 C ATOM 338 C LYS A 25 -0.656 6.189 18.187 1.00 0.00 C ATOM 339 O LYS A 25 -1.776 5.805 18.531 1.00 0.00 O ATOM 340 CB LYS A 25 0.175 8.261 19.297 1.00 0.00 C ATOM 341 CG LYS A 25 -0.263 9.691 19.617 1.00 0.00 C ATOM 342 CD LYS A 25 0.753 10.290 20.589 1.00 0.00 C ATOM 343 CE LYS A 25 0.395 11.722 21.018 1.00 0.00 C ATOM 344 NZ LYS A 25 -0.828 11.777 21.843 1.00 0.00 N ATOM 0 H LYS A 25 -2.525 7.755 18.129 1.00 0.00 H new ATOM 0 HA LYS A 25 0.275 7.998 17.242 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.096 7.613 20.131 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.261 8.234 19.213 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.315 10.286 18.706 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.260 9.695 20.058 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.820 9.657 21.474 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.738 10.291 20.123 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.227 12.148 21.579 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.259 12.340 20.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.007 12.759 22.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.636 11.427 21.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.704 11.183 22.688 1.00 0.00 H new ATOM 358 N CYS A 26 0.356 5.374 17.874 1.00 0.00 N ATOM 359 CA CYS A 26 0.163 3.915 17.596 1.00 0.00 C ATOM 360 C CYS A 26 -0.921 3.252 18.469 1.00 0.00 C ATOM 361 O CYS A 26 -0.946 3.456 19.679 1.00 0.00 O ATOM 362 CB CYS A 26 1.378 2.928 17.624 1.00 0.00 C ATOM 363 SG CYS A 26 1.061 1.440 16.641 1.00 0.00 S ATOM 0 H CYS A 26 1.325 5.684 17.802 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.112 4.033 16.548 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.265 3.433 17.242 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.591 2.644 18.654 1.00 0.00 H new HETATM 368 N NH2 A 27 -1.794 2.420 17.903 1.00 0.00 N TER 371 NH2 A 27