USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 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 7 SER OG : rot -147:sc= 1.29! USER MOD Set 1.2: A 9 TYR OH : rot -99:sc= 0.65 USER MOD Single : A 1 CYS N :NH3+ -174:sc= 1.4 (180deg=1.37) USER MOD Single : A 3 THR OG1 : rot -100:sc= -1.03! USER MOD Single : A 10 HIS : no HD1:sc= -3.43 K(o=-3.4,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.024 -4.641 -4.268 1.00 0.00 N ATOM 2 CA CYS A 1 2.245 -3.578 -3.247 1.00 0.00 C ATOM 3 C CYS A 1 3.608 -3.780 -2.592 1.00 0.00 C ATOM 4 O CYS A 1 4.193 -4.860 -2.674 1.00 0.00 O ATOM 5 CB CYS A 1 1.141 -3.653 -2.188 1.00 0.00 C ATOM 6 SG CYS A 1 1.637 -4.806 -0.886 1.00 0.00 S ATOM 0 H1 CYS A 1 1.143 -4.447 -4.786 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.822 -4.653 -4.935 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.952 -5.565 -3.797 1.00 0.00 H new ATOM 0 HA CYS A 1 2.218 -2.598 -3.724 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.960 -2.665 -1.765 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.207 -3.981 -2.643 1.00 0.00 H new ATOM 13 N CYS A 2 4.104 -2.735 -1.940 1.00 0.00 N ATOM 14 CA CYS A 2 5.393 -2.803 -1.268 1.00 0.00 C ATOM 15 C CYS A 2 5.431 -4.003 -0.331 1.00 0.00 C ATOM 16 O CYS A 2 6.321 -4.848 -0.417 1.00 0.00 O ATOM 17 CB CYS A 2 5.622 -1.520 -0.471 1.00 0.00 C ATOM 18 SG CYS A 2 5.875 -0.127 -1.604 1.00 0.00 S ATOM 0 H CYS A 2 3.633 -1.833 -1.863 1.00 0.00 H new ATOM 0 HA CYS A 2 6.179 -2.912 -2.015 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.765 -1.324 0.174 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.490 -1.635 0.178 1.00 0.00 H new ATOM 23 N THR A 3 4.448 -4.068 0.557 1.00 0.00 N ATOM 24 CA THR A 3 4.351 -5.166 1.512 1.00 0.00 C ATOM 25 C THR A 3 2.975 -5.796 1.442 1.00 0.00 C ATOM 26 O THR A 3 2.812 -6.925 0.986 1.00 0.00 O ATOM 27 CB THR A 3 4.556 -4.657 2.933 1.00 0.00 C ATOM 28 OG1 THR A 3 3.431 -3.865 3.310 1.00 0.00 O ATOM 29 CG2 THR A 3 5.834 -3.819 3.009 1.00 0.00 C ATOM 0 H THR A 3 3.705 -3.373 0.637 1.00 0.00 H new ATOM 0 HA THR A 3 5.120 -5.896 1.260 1.00 0.00 H new ATOM 0 HB THR A 3 4.653 -5.503 3.614 1.00 0.00 H new ATOM 0 HG1 THR A 3 3.653 -2.915 3.216 1.00 0.00 H new ATOM 0 HG21 THR A 3 5.973 -3.459 4.028 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.688 -4.431 2.721 1.00 0.00 H new ATOM 0 HG23 THR A 3 5.752 -2.969 2.332 1.00 0.00 H new ATOM 37 N ALA A 4 1.996 -5.041 1.918 1.00 0.00 N ATOM 38 CA ALA A 4 0.616 -5.487 1.936 1.00 0.00 C ATOM 39 C ALA A 4 -0.288 -4.313 2.244 1.00 0.00 C ATOM 40 O ALA A 4 -1.201 -4.009 1.484 1.00 0.00 O ATOM 41 CB ALA A 4 0.425 -6.579 2.991 1.00 0.00 C ATOM 0 H ALA A 4 2.138 -4.106 2.301 1.00 0.00 H new ATOM 0 HA ALA A 4 0.361 -5.897 0.959 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.615 -6.904 2.994 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.070 -7.426 2.758 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.684 -6.185 3.974 1.00 0.00 H new ATOM 47 N LEU A 5 -0.013 -3.654 3.360 1.00 0.00 N ATOM 48 CA LEU A 5 -0.805 -2.501 3.778 1.00 0.00 C ATOM 49 C LEU A 5 -1.393 -1.763 2.577 1.00 0.00 C ATOM 50 O LEU A 5 -0.670 -1.090 1.844 1.00 0.00 O ATOM 51 CB LEU A 5 0.076 -1.534 4.575 1.00 0.00 C ATOM 52 CG LEU A 5 1.127 -2.325 5.354 1.00 0.00 C ATOM 53 CD1 LEU A 5 1.852 -1.393 6.328 1.00 0.00 C ATOM 54 CD2 LEU A 5 0.439 -3.444 6.137 1.00 0.00 C ATOM 0 H LEU A 5 0.750 -3.895 3.993 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.625 -2.865 4.397 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.562 -0.829 3.901 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.536 -0.949 5.261 1.00 0.00 H new ATOM 0 HG LEU A 5 1.849 -2.754 4.659 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.601 -1.958 6.883 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.340 -0.593 5.771 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.132 -0.963 7.025 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.185 -4.010 6.694 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.282 -3.012 6.832 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.078 -4.108 5.444 1.00 0.00 H new ATOM 66 N CYS A 6 -2.711 -1.867 2.395 1.00 0.00 N ATOM 67 CA CYS A 6 -3.364 -1.165 1.294 1.00 0.00 C ATOM 68 C CYS A 6 -3.335 0.331 1.581 1.00 0.00 C ATOM 69 O CYS A 6 -4.318 1.036 1.359 1.00 0.00 O ATOM 70 CB CYS A 6 -4.826 -1.604 1.136 1.00 0.00 C ATOM 71 SG CYS A 6 -5.075 -3.289 1.755 1.00 0.00 S ATOM 0 H CYS A 6 -3.335 -2.419 2.984 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.831 -1.401 0.373 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.476 -0.916 1.677 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.112 -1.554 0.085 1.00 0.00 H new ATOM 76 N SER A 7 -2.210 0.798 2.112 1.00 0.00 N ATOM 77 CA SER A 7 -2.071 2.206 2.469 1.00 0.00 C ATOM 78 C SER A 7 -1.652 3.057 1.276 1.00 0.00 C ATOM 79 O SER A 7 -1.462 2.555 0.169 1.00 0.00 O ATOM 80 CB SER A 7 -1.037 2.356 3.583 1.00 0.00 C ATOM 81 OG SER A 7 -1.697 2.313 4.842 1.00 0.00 O ATOM 0 H SER A 7 -1.387 0.227 2.304 1.00 0.00 H new ATOM 0 HA SER A 7 -3.046 2.557 2.808 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.297 1.558 3.519 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.500 3.298 3.472 1.00 0.00 H new ATOM 0 HG SER A 7 -1.223 2.887 5.480 1.00 0.00 H new ATOM 87 N ARG A 8 -1.513 4.356 1.526 1.00 0.00 N ATOM 88 CA ARG A 8 -1.116 5.300 0.488 1.00 0.00 C ATOM 89 C ARG A 8 0.374 5.610 0.596 1.00 0.00 C ATOM 90 O ARG A 8 0.873 6.533 -0.050 1.00 0.00 O ATOM 91 CB ARG A 8 -1.920 6.593 0.637 1.00 0.00 C ATOM 92 CG ARG A 8 -1.918 7.361 -0.688 1.00 0.00 C ATOM 93 CD ARG A 8 -3.182 7.029 -1.484 1.00 0.00 C ATOM 94 NE ARG A 8 -3.386 8.021 -2.533 1.00 0.00 N ATOM 95 CZ ARG A 8 -4.256 9.018 -2.383 1.00 0.00 C ATOM 96 NH1 ARG A 8 -4.422 9.885 -3.343 1.00 0.00 N ATOM 97 NH2 ARG A 8 -4.939 9.133 -1.276 1.00 0.00 N ATOM 0 H ARG A 8 -1.670 4.779 2.441 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.314 4.856 -0.487 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.944 6.363 0.933 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.491 7.210 1.426 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.869 8.433 -0.497 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.033 7.100 -1.268 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.094 6.036 -1.924 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.045 7.008 -0.819 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.852 7.950 -3.399 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.886 9.799 -4.207 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.088 10.649 -3.230 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.807 8.458 -0.523 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.605 9.898 -1.164 1.00 0.00 H new ATOM 111 N TYR A 9 1.077 4.837 1.418 1.00 0.00 N ATOM 112 CA TYR A 9 2.509 5.042 1.606 1.00 0.00 C ATOM 113 C TYR A 9 3.292 3.810 1.169 1.00 0.00 C ATOM 114 O TYR A 9 4.500 3.881 0.936 1.00 0.00 O ATOM 115 CB TYR A 9 2.810 5.347 3.077 1.00 0.00 C ATOM 116 CG TYR A 9 2.122 4.335 3.968 1.00 0.00 C ATOM 117 CD1 TYR A 9 2.526 2.993 3.958 1.00 0.00 C ATOM 118 CD2 TYR A 9 1.082 4.744 4.814 1.00 0.00 C ATOM 119 CE1 TYR A 9 1.891 2.063 4.791 1.00 0.00 C ATOM 120 CE2 TYR A 9 0.448 3.813 5.646 1.00 0.00 C ATOM 121 CZ TYR A 9 0.853 2.473 5.634 1.00 0.00 C ATOM 122 OH TYR A 9 0.228 1.556 6.456 1.00 0.00 O ATOM 0 H TYR A 9 0.682 4.069 1.961 1.00 0.00 H new ATOM 0 HA TYR A 9 2.815 5.889 0.991 1.00 0.00 H new ATOM 0 HB2 TYR A 9 3.886 5.323 3.249 1.00 0.00 H new ATOM 0 HB3 TYR A 9 2.470 6.352 3.325 1.00 0.00 H new ATOM 0 HD1 TYR A 9 3.328 2.676 3.307 1.00 0.00 H new ATOM 0 HD2 TYR A 9 0.769 5.778 4.824 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.203 1.029 4.782 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -0.354 4.129 6.297 1.00 0.00 H new ATOM 0 HH TYR A 9 -0.613 1.267 6.044 1.00 0.00 H new ATOM 132 N HIS A 10 2.600 2.682 1.063 1.00 0.00 N ATOM 133 CA HIS A 10 3.246 1.441 0.655 1.00 0.00 C ATOM 134 C HIS A 10 2.881 1.095 -0.784 1.00 0.00 C ATOM 135 O HIS A 10 1.912 0.377 -1.027 1.00 0.00 O ATOM 136 CB HIS A 10 2.819 0.298 1.580 1.00 0.00 C ATOM 137 CG HIS A 10 3.939 -0.033 2.529 1.00 0.00 C ATOM 138 ND1 HIS A 10 3.709 -0.379 3.851 1.00 0.00 N ATOM 139 CD2 HIS A 10 5.302 -0.076 2.364 1.00 0.00 C ATOM 140 CE1 HIS A 10 4.903 -0.613 4.424 1.00 0.00 C ATOM 141 NE2 HIS A 10 5.908 -0.443 3.562 1.00 0.00 N ATOM 0 H HIS A 10 1.601 2.601 1.252 1.00 0.00 H new ATOM 0 HA HIS A 10 4.325 1.578 0.722 1.00 0.00 H new ATOM 0 HB2 HIS A 10 1.928 0.584 2.139 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.557 -0.581 0.991 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.824 0.142 1.444 1.00 0.00 H new ATOM 0 HE1 HIS A 10 5.033 -0.903 5.456 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.905 -0.557 3.742 1.00 0.00 H new ATOM 149 N CYS A 11 3.671 1.608 -1.727 1.00 0.00 N ATOM 150 CA CYS A 11 3.443 1.354 -3.148 1.00 0.00 C ATOM 151 C CYS A 11 2.121 1.966 -3.617 1.00 0.00 C ATOM 152 O CYS A 11 2.086 2.668 -4.625 1.00 0.00 O ATOM 153 CB CYS A 11 3.448 -0.154 -3.419 1.00 0.00 C ATOM 154 SG CYS A 11 5.148 -0.779 -3.374 1.00 0.00 S ATOM 0 H CYS A 11 4.476 2.203 -1.531 1.00 0.00 H new ATOM 0 HA CYS A 11 4.251 1.825 -3.709 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.842 -0.669 -2.674 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.001 -0.360 -4.391 1.00 0.00 H new ATOM 159 N LEU A 12 1.048 1.689 -2.872 1.00 0.00 N ATOM 160 CA LEU A 12 -0.296 2.200 -3.179 1.00 0.00 C ATOM 161 C LEU A 12 -1.317 1.057 -3.217 1.00 0.00 C ATOM 162 O LEU A 12 -2.424 1.196 -2.700 1.00 0.00 O ATOM 163 CB LEU A 12 -0.322 2.994 -4.497 1.00 0.00 C ATOM 164 CG LEU A 12 -1.742 3.486 -4.790 1.00 0.00 C ATOM 165 CD1 LEU A 12 -2.614 2.321 -5.268 1.00 0.00 C ATOM 166 CD2 LEU A 12 -2.350 4.109 -3.530 1.00 0.00 C ATOM 0 H LEU A 12 1.084 1.104 -2.037 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.571 2.887 -2.379 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.359 3.843 -4.432 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.029 2.366 -5.316 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.699 4.241 -5.575 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.622 2.681 -5.474 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.188 1.897 -6.177 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.654 1.555 -4.494 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.360 4.456 -3.747 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.386 3.363 -2.736 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.738 4.952 -3.209 1.00 0.00 H new ATOM 178 N PRO A 13 -0.979 -0.073 -3.794 1.00 0.00 N ATOM 179 CA PRO A 13 -1.903 -1.235 -3.869 1.00 0.00 C ATOM 180 C PRO A 13 -1.932 -2.013 -2.557 1.00 0.00 C ATOM 181 O PRO A 13 -1.662 -1.454 -1.488 1.00 0.00 O ATOM 182 CB PRO A 13 -1.336 -2.103 -5.003 1.00 0.00 C ATOM 183 CG PRO A 13 -0.073 -1.442 -5.467 1.00 0.00 C ATOM 184 CD PRO A 13 0.300 -0.391 -4.425 1.00 0.00 C ATOM 0 HA PRO A 13 -2.932 -0.925 -4.052 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.136 -3.115 -4.651 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -2.052 -2.186 -5.821 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.726 -2.175 -5.576 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.218 -0.980 -6.444 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.019 -0.778 -3.703 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.751 0.488 -4.885 1.00 0.00 H new ATOM 192 N CYS A 14 -2.256 -3.303 -2.648 1.00 0.00 N ATOM 193 CA CYS A 14 -2.310 -4.152 -1.461 1.00 0.00 C ATOM 194 C CYS A 14 -1.966 -5.594 -1.818 1.00 0.00 C ATOM 195 O CYS A 14 -2.613 -6.201 -2.673 1.00 0.00 O ATOM 196 CB CYS A 14 -3.709 -4.096 -0.839 1.00 0.00 C ATOM 197 SG CYS A 14 -3.572 -4.369 0.946 1.00 0.00 S ATOM 0 H CYS A 14 -2.483 -3.778 -3.522 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.579 -3.784 -0.741 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.171 -3.129 -1.038 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.351 -4.854 -1.288 1.00 0.00 H new ATOM 202 N CYS A 15 -0.944 -6.142 -1.163 1.00 0.00 N ATOM 203 CA CYS A 15 -0.536 -7.518 -1.437 1.00 0.00 C ATOM 204 C CYS A 15 -1.430 -8.498 -0.681 1.00 0.00 C ATOM 205 O CYS A 15 -1.413 -9.669 -1.021 1.00 0.00 O ATOM 206 CB CYS A 15 0.924 -7.747 -1.032 1.00 0.00 C ATOM 207 SG CYS A 15 1.984 -6.537 -1.867 1.00 0.00 S ATOM 208 OXT CYS A 15 -2.118 -8.061 0.227 1.00 0.00 O ATOM 0 H CYS A 15 -0.392 -5.664 -0.451 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.636 -7.688 -2.509 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.031 -7.654 0.049 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.231 -8.759 -1.297 1.00 0.00 H new TER 213 CYS A 15