USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 69 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 THR OG1 : rot 118:sc= 1.96 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.81 USER MOD Single : A 5 LYS NZ :NH3+ -167:sc= -0.0155 (180deg=-0.217) USER MOD ----------------------------------------------------------------- ATOM 34 N CYS A 3 9.003 -1.839 2.895 1.00 0.00 N ATOM 35 CA CYS A 3 9.080 -0.679 2.002 1.00 0.00 C ATOM 36 C CYS A 3 10.180 0.285 2.445 1.00 0.00 C ATOM 37 O CYS A 3 10.367 0.521 3.641 1.00 0.00 O ATOM 38 CB CYS A 3 7.734 0.058 1.967 1.00 0.00 C ATOM 39 SG CYS A 3 6.303 -0.997 1.549 1.00 0.00 S ATOM 0 HA CYS A 3 9.319 -1.043 1.003 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.560 0.516 2.941 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.797 0.868 1.240 1.00 0.00 H new ATOM 44 N THR A 4 10.903 0.843 1.469 1.00 0.00 N ATOM 45 CA THR A 4 11.985 1.790 1.750 1.00 0.00 C ATOM 46 C THR A 4 11.450 3.040 2.450 1.00 0.00 C ATOM 47 O THR A 4 10.251 3.326 2.395 1.00 0.00 O ATOM 48 CB THR A 4 12.726 2.228 0.465 1.00 0.00 C ATOM 49 OG1 THR A 4 11.845 2.973 -0.380 1.00 0.00 O ATOM 50 CG2 THR A 4 13.268 1.030 -0.300 1.00 0.00 C ATOM 0 H THR A 4 10.758 0.655 0.477 1.00 0.00 H new ATOM 0 HA THR A 4 12.686 1.267 2.400 1.00 0.00 H new ATOM 0 HB THR A 4 13.567 2.854 0.764 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.190 3.884 -0.491 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.783 1.374 -1.197 1.00 0.00 H new ATOM 0 HG22 THR A 4 13.967 0.481 0.331 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.443 0.376 -0.583 1.00 0.00 H new ATOM 58 N LYS A 5 12.343 3.787 3.099 1.00 0.00 N ATOM 59 CA LYS A 5 11.956 5.013 3.800 1.00 0.00 C ATOM 60 C LYS A 5 11.917 6.225 2.856 1.00 0.00 C ATOM 61 O LYS A 5 12.198 7.353 3.268 1.00 0.00 O ATOM 62 CB LYS A 5 12.899 5.278 4.988 1.00 0.00 C ATOM 63 CG LYS A 5 14.388 5.187 4.658 1.00 0.00 C ATOM 64 CD LYS A 5 14.815 6.218 3.622 1.00 0.00 C ATOM 65 CE LYS A 5 16.308 6.142 3.336 1.00 0.00 C ATOM 66 NZ LYS A 5 17.128 6.432 4.546 1.00 0.00 N ATOM 0 H LYS A 5 13.337 3.566 3.154 1.00 0.00 H new ATOM 0 HA LYS A 5 10.946 4.866 4.182 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.690 6.271 5.385 1.00 0.00 H new ATOM 0 HB3 LYS A 5 12.673 4.564 5.780 1.00 0.00 H new ATOM 0 HG2 LYS A 5 14.969 5.329 5.569 1.00 0.00 H new ATOM 0 HG3 LYS A 5 14.615 4.187 4.287 1.00 0.00 H new ATOM 0 HD2 LYS A 5 14.259 6.058 2.698 1.00 0.00 H new ATOM 0 HD3 LYS A 5 14.563 7.217 3.977 1.00 0.00 H new ATOM 0 HE2 LYS A 5 16.554 5.148 2.962 1.00 0.00 H new ATOM 0 HE3 LYS A 5 16.562 6.851 2.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 18.118 6.587 4.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 16.764 7.285 5.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 17.076 5.627 5.202 1.00 0.00 H new ATOM 80 N SER A 6 11.552 5.987 1.593 1.00 0.00 N ATOM 81 CA SER A 6 11.463 7.054 0.598 1.00 0.00 C ATOM 82 C SER A 6 10.023 7.235 0.122 1.00 0.00 C ATOM 83 O SER A 6 9.108 6.571 0.614 1.00 0.00 O ATOM 84 CB SER A 6 12.370 6.743 -0.596 1.00 0.00 C ATOM 85 OG SER A 6 11.954 5.565 -1.266 1.00 0.00 O ATOM 0 H SER A 6 11.313 5.061 1.237 1.00 0.00 H new ATOM 0 HA SER A 6 11.793 7.982 1.066 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.360 7.582 -1.291 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.398 6.625 -0.253 1.00 0.00 H new ATOM 0 HG SER A 6 12.550 5.392 -2.024 1.00 0.00 H new ATOM 91 N ILE A 7 9.833 8.134 -0.843 1.00 0.00 N ATOM 92 CA ILE A 7 8.508 8.400 -1.396 1.00 0.00 C ATOM 93 C ILE A 7 8.591 8.633 -2.906 1.00 0.00 C ATOM 94 O ILE A 7 9.215 9.595 -3.358 1.00 0.00 O ATOM 95 CB ILE A 7 7.836 9.633 -0.738 1.00 0.00 C ATOM 96 CG1 ILE A 7 7.696 9.448 0.779 1.00 0.00 C ATOM 97 CG2 ILE A 7 6.471 9.892 -1.362 1.00 0.00 C ATOM 98 CD1 ILE A 7 8.990 9.634 1.545 1.00 0.00 C ATOM 0 H ILE A 7 10.581 8.690 -1.257 1.00 0.00 H new ATOM 0 HA ILE A 7 7.900 7.520 -1.185 1.00 0.00 H new ATOM 0 HB ILE A 7 8.477 10.496 -0.917 1.00 0.00 H new ATOM 0 HG12 ILE A 7 6.958 10.157 1.155 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.308 8.449 0.979 1.00 0.00 H new ATOM 0 HG21 ILE A 7 6.013 10.761 -0.889 1.00 0.00 H new ATOM 0 HG22 ILE A 7 6.589 10.080 -2.429 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.833 9.021 -1.215 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.807 9.487 2.609 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.725 8.907 1.199 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.370 10.642 1.378 1.00 0.00 H new ATOM 110 N PRO A 8 7.953 7.757 -3.710 1.00 0.00 N ATOM 111 CA PRO A 8 7.199 6.598 -3.212 1.00 0.00 C ATOM 112 C PRO A 8 8.116 5.504 -2.657 1.00 0.00 C ATOM 113 O PRO A 8 9.146 5.188 -3.256 1.00 0.00 O ATOM 114 CB PRO A 8 6.446 6.083 -4.451 1.00 0.00 C ATOM 115 CG PRO A 8 6.636 7.126 -5.504 1.00 0.00 C ATOM 116 CD PRO A 8 7.922 7.822 -5.175 1.00 0.00 C ATOM 0 HA PRO A 8 6.542 6.873 -2.387 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.841 5.121 -4.777 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.388 5.935 -4.233 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.680 6.675 -6.495 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.803 7.829 -5.510 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.781 7.320 -5.622 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.931 8.851 -5.536 1.00 0.00 H new ATOM 124 N PRO A 9 7.752 4.910 -1.502 1.00 0.00 N ATOM 125 CA PRO A 9 8.546 3.845 -0.870 1.00 0.00 C ATOM 126 C PRO A 9 8.651 2.599 -1.744 1.00 0.00 C ATOM 127 O PRO A 9 7.642 2.099 -2.247 1.00 0.00 O ATOM 128 CB PRO A 9 7.763 3.509 0.406 1.00 0.00 C ATOM 129 CG PRO A 9 6.387 4.027 0.167 1.00 0.00 C ATOM 130 CD PRO A 9 6.541 5.225 -0.724 1.00 0.00 C ATOM 0 HA PRO A 9 9.571 4.171 -0.692 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.753 2.435 0.591 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.214 3.978 1.280 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.762 3.269 -0.304 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.905 4.299 1.106 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.673 5.362 -1.368 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.659 6.143 -0.148 1.00 0.00 H new ATOM 138 N ILE A 10 9.869 2.086 -1.901 1.00 0.00 N ATOM 139 CA ILE A 10 10.089 0.881 -2.692 1.00 0.00 C ATOM 140 C ILE A 10 9.728 -0.337 -1.850 1.00 0.00 C ATOM 141 O ILE A 10 10.462 -0.704 -0.932 1.00 0.00 O ATOM 142 CB ILE A 10 11.554 0.757 -3.172 1.00 0.00 C ATOM 143 CG1 ILE A 10 12.055 2.089 -3.742 1.00 0.00 C ATOM 144 CG2 ILE A 10 11.678 -0.347 -4.213 1.00 0.00 C ATOM 145 CD1 ILE A 10 11.207 2.626 -4.873 1.00 0.00 C ATOM 0 H ILE A 10 10.714 2.485 -1.492 1.00 0.00 H new ATOM 0 HA ILE A 10 9.457 0.941 -3.578 1.00 0.00 H new ATOM 0 HB ILE A 10 12.175 0.499 -2.314 1.00 0.00 H new ATOM 0 HG12 ILE A 10 12.086 2.828 -2.941 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.078 1.960 -4.096 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.715 -0.423 -4.542 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.366 -1.296 -3.776 1.00 0.00 H new ATOM 0 HG23 ILE A 10 11.043 -0.114 -5.068 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.624 3.570 -5.224 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.196 1.907 -5.692 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.189 2.788 -4.519 1.00 0.00 H new ATOM 157 N CYS A 11 8.581 -0.939 -2.143 1.00 0.00 N ATOM 158 CA CYS A 11 8.114 -2.092 -1.383 1.00 0.00 C ATOM 159 C CYS A 11 8.598 -3.414 -1.974 1.00 0.00 C ATOM 160 O CYS A 11 8.549 -3.625 -3.188 1.00 0.00 O ATOM 161 CB CYS A 11 6.589 -2.073 -1.282 1.00 0.00 C ATOM 162 SG CYS A 11 5.929 -0.612 -0.411 1.00 0.00 S ATOM 0 H CYS A 11 7.960 -0.649 -2.898 1.00 0.00 H new ATOM 0 HA CYS A 11 8.542 -2.018 -0.383 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.167 -2.107 -2.286 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.257 -2.974 -0.766 1.00 0.00 H new