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 3 THR OG1 : rot 180:sc= -0.803! USER MOD Set 1.2: A 10 HIS : no HD1:sc= -2.74! C(o=-3.5!,f=-6.2!) USER MOD Single : A 1 CYS N :NH3+ -140:sc= 0.0778 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= -0.0941 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.749 -4.561 -4.083 1.00 0.00 N ATOM 2 CA CYS A 1 2.256 -3.391 -3.313 1.00 0.00 C ATOM 3 C CYS A 1 3.667 -3.700 -2.811 1.00 0.00 C ATOM 4 O CYS A 1 4.348 -4.568 -3.357 1.00 0.00 O ATOM 5 CB CYS A 1 1.303 -3.109 -2.144 1.00 0.00 C ATOM 6 SG CYS A 1 2.009 -3.735 -0.602 1.00 0.00 S ATOM 0 H1 CYS A 1 1.227 -4.227 -4.919 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.550 -5.150 -4.388 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.115 -5.124 -3.481 1.00 0.00 H new ATOM 0 HA CYS A 1 2.299 -2.504 -3.945 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.123 -2.037 -2.062 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.338 -3.581 -2.329 1.00 0.00 H new ATOM 13 N CYS A 2 4.108 -2.989 -1.777 1.00 0.00 N ATOM 14 CA CYS A 2 5.439 -3.210 -1.233 1.00 0.00 C ATOM 15 C CYS A 2 5.441 -4.385 -0.262 1.00 0.00 C ATOM 16 O CYS A 2 6.255 -5.301 -0.380 1.00 0.00 O ATOM 17 CB CYS A 2 5.924 -1.959 -0.499 1.00 0.00 C ATOM 18 SG CYS A 2 5.203 -0.466 -1.235 1.00 0.00 S ATOM 0 H CYS A 2 3.568 -2.263 -1.305 1.00 0.00 H new ATOM 0 HA CYS A 2 6.107 -3.433 -2.065 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.650 -2.020 0.554 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.012 -1.904 -0.543 1.00 0.00 H new ATOM 23 N THR A 3 4.537 -4.341 0.707 1.00 0.00 N ATOM 24 CA THR A 3 4.457 -5.397 1.710 1.00 0.00 C ATOM 25 C THR A 3 3.035 -5.919 1.861 1.00 0.00 C ATOM 26 O THR A 3 2.659 -6.929 1.268 1.00 0.00 O ATOM 27 CB THR A 3 4.911 -4.852 3.062 1.00 0.00 C ATOM 28 OG1 THR A 3 3.942 -3.925 3.546 1.00 0.00 O ATOM 29 CG2 THR A 3 6.263 -4.152 2.907 1.00 0.00 C ATOM 0 H THR A 3 3.853 -3.593 0.821 1.00 0.00 H new ATOM 0 HA THR A 3 5.100 -6.213 1.381 1.00 0.00 H new ATOM 0 HB THR A 3 5.013 -5.674 3.771 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.230 -3.575 4.415 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.585 -3.764 3.873 1.00 0.00 H new ATOM 0 HG22 THR A 3 7.001 -4.864 2.538 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.167 -3.329 2.199 1.00 0.00 H new ATOM 37 N ALA A 4 2.265 -5.216 2.679 1.00 0.00 N ATOM 38 CA ALA A 4 0.885 -5.579 2.949 1.00 0.00 C ATOM 39 C ALA A 4 0.033 -4.319 2.968 1.00 0.00 C ATOM 40 O ALA A 4 -1.011 -4.246 2.306 1.00 0.00 O ATOM 41 CB ALA A 4 0.792 -6.285 4.302 1.00 0.00 C ATOM 0 H ALA A 4 2.580 -4.380 3.172 1.00 0.00 H new ATOM 0 HA ALA A 4 0.525 -6.253 2.171 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.245 -6.556 4.501 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.405 -7.186 4.285 1.00 0.00 H new ATOM 0 HB3 ALA A 4 1.149 -5.617 5.086 1.00 0.00 H new ATOM 47 N LEU A 5 0.507 -3.331 3.729 1.00 0.00 N ATOM 48 CA LEU A 5 -0.190 -2.052 3.859 1.00 0.00 C ATOM 49 C LEU A 5 -0.762 -1.595 2.522 1.00 0.00 C ATOM 50 O LEU A 5 -0.060 -0.988 1.711 1.00 0.00 O ATOM 51 CB LEU A 5 0.764 -0.975 4.393 1.00 0.00 C ATOM 52 CG LEU A 5 1.836 -1.620 5.273 1.00 0.00 C ATOM 53 CD1 LEU A 5 2.618 -0.527 6.005 1.00 0.00 C ATOM 54 CD2 LEU A 5 1.172 -2.540 6.303 1.00 0.00 C ATOM 0 H LEU A 5 1.372 -3.393 4.265 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.011 -2.196 4.561 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.232 -0.447 3.562 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.206 -0.235 4.967 1.00 0.00 H new ATOM 0 HG LEU A 5 2.513 -2.202 4.648 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.382 -0.985 6.633 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.093 0.131 5.277 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.937 0.053 6.628 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.938 -2.998 6.929 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.494 -1.958 6.927 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.611 -3.319 5.787 1.00 0.00 H new ATOM 66 N CYS A 6 -2.044 -1.868 2.306 1.00 0.00 N ATOM 67 CA CYS A 6 -2.700 -1.458 1.072 1.00 0.00 C ATOM 68 C CYS A 6 -3.001 0.031 1.131 1.00 0.00 C ATOM 69 O CYS A 6 -3.900 0.527 0.453 1.00 0.00 O ATOM 70 CB CYS A 6 -4.005 -2.234 0.881 1.00 0.00 C ATOM 71 SG CYS A 6 -3.684 -4.010 1.018 1.00 0.00 S ATOM 0 H CYS A 6 -2.644 -2.367 2.963 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.038 -1.668 0.232 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.735 -1.928 1.631 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.435 -2.007 -0.094 1.00 0.00 H new ATOM 76 N SER A 7 -2.244 0.729 1.964 1.00 0.00 N ATOM 77 CA SER A 7 -2.426 2.162 2.139 1.00 0.00 C ATOM 78 C SER A 7 -1.552 2.952 1.175 1.00 0.00 C ATOM 79 O SER A 7 -0.617 2.414 0.581 1.00 0.00 O ATOM 80 CB SER A 7 -2.067 2.547 3.573 1.00 0.00 C ATOM 81 OG SER A 7 -2.473 3.888 3.818 1.00 0.00 O ATOM 0 H SER A 7 -1.497 0.326 2.530 1.00 0.00 H new ATOM 0 HA SER A 7 -3.469 2.401 1.932 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.557 1.873 4.276 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.993 2.446 3.730 1.00 0.00 H new ATOM 0 HG SER A 7 -2.245 4.136 4.738 1.00 0.00 H new ATOM 87 N ARG A 8 -1.844 4.242 1.054 1.00 0.00 N ATOM 88 CA ARG A 8 -1.059 5.116 0.192 1.00 0.00 C ATOM 89 C ARG A 8 0.322 5.296 0.805 1.00 0.00 C ATOM 90 O ARG A 8 1.059 6.220 0.464 1.00 0.00 O ATOM 91 CB ARG A 8 -1.743 6.477 0.063 1.00 0.00 C ATOM 92 CG ARG A 8 -3.233 6.279 -0.222 1.00 0.00 C ATOM 93 CD ARG A 8 -3.627 7.102 -1.447 1.00 0.00 C ATOM 94 NE ARG A 8 -3.230 8.494 -1.264 1.00 0.00 N ATOM 95 CZ ARG A 8 -2.460 9.127 -2.149 1.00 0.00 C ATOM 96 NH1 ARG A 8 -2.139 10.376 -1.946 1.00 0.00 N ATOM 97 NH2 ARG A 8 -2.020 8.508 -3.213 1.00 0.00 N ATOM 0 H ARG A 8 -2.614 4.703 1.539 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.973 4.671 -0.799 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.611 7.050 0.981 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.282 7.052 -0.740 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.445 5.224 -0.395 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.824 6.585 0.641 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.150 6.694 -2.338 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.704 7.040 -1.605 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.550 8.997 -0.436 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.477 10.861 -1.115 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.550 10.867 -2.619 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.265 7.531 -3.373 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.431 9.002 -3.884 1.00 0.00 H new ATOM 111 N TYR A 9 0.647 4.398 1.729 1.00 0.00 N ATOM 112 CA TYR A 9 1.924 4.435 2.423 1.00 0.00 C ATOM 113 C TYR A 9 2.951 3.580 1.700 1.00 0.00 C ATOM 114 O TYR A 9 4.126 3.938 1.618 1.00 0.00 O ATOM 115 CB TYR A 9 1.739 3.898 3.846 1.00 0.00 C ATOM 116 CG TYR A 9 2.382 4.832 4.838 1.00 0.00 C ATOM 117 CD1 TYR A 9 3.756 5.082 4.775 1.00 0.00 C ATOM 118 CD2 TYR A 9 1.601 5.446 5.822 1.00 0.00 C ATOM 119 CE1 TYR A 9 4.352 5.951 5.697 1.00 0.00 C ATOM 120 CE2 TYR A 9 2.195 6.314 6.745 1.00 0.00 C ATOM 121 CZ TYR A 9 3.571 6.568 6.681 1.00 0.00 C ATOM 122 OH TYR A 9 4.157 7.425 7.589 1.00 0.00 O ATOM 0 H TYR A 9 0.037 3.632 2.014 1.00 0.00 H new ATOM 0 HA TYR A 9 2.279 5.465 2.450 1.00 0.00 H new ATOM 0 HB2 TYR A 9 0.677 3.793 4.069 1.00 0.00 H new ATOM 0 HB3 TYR A 9 2.182 2.905 3.929 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.358 4.605 4.015 1.00 0.00 H new ATOM 0 HD2 TYR A 9 0.540 5.250 5.870 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.413 6.145 5.649 1.00 0.00 H new ATOM 0 HE2 TYR A 9 1.593 6.788 7.506 1.00 0.00 H new ATOM 0 HH TYR A 9 3.474 7.768 8.203 1.00 0.00 H new ATOM 132 N HIS A 10 2.504 2.435 1.202 1.00 0.00 N ATOM 133 CA HIS A 10 3.404 1.517 0.516 1.00 0.00 C ATOM 134 C HIS A 10 2.918 1.194 -0.897 1.00 0.00 C ATOM 135 O HIS A 10 1.868 0.578 -1.082 1.00 0.00 O ATOM 136 CB HIS A 10 3.518 0.228 1.333 1.00 0.00 C ATOM 137 CG HIS A 10 4.774 0.267 2.164 1.00 0.00 C ATOM 138 ND1 HIS A 10 5.495 -0.877 2.469 1.00 0.00 N ATOM 139 CD2 HIS A 10 5.451 1.305 2.758 1.00 0.00 C ATOM 140 CE1 HIS A 10 6.551 -0.505 3.214 1.00 0.00 C ATOM 141 NE2 HIS A 10 6.573 0.814 3.419 1.00 0.00 N ATOM 0 H HIS A 10 1.535 2.122 1.259 1.00 0.00 H new ATOM 0 HA HIS A 10 4.379 1.996 0.425 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.646 0.116 1.978 1.00 0.00 H new ATOM 0 HB3 HIS A 10 3.536 -0.636 0.668 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.157 2.343 2.718 1.00 0.00 H new ATOM 0 HE1 HIS A 10 7.291 -1.190 3.600 1.00 0.00 H new ATOM 0 HE2 HIS A 10 7.264 1.347 3.947 1.00 0.00 H new ATOM 149 N CYS A 11 3.713 1.601 -1.887 1.00 0.00 N ATOM 150 CA CYS A 11 3.398 1.344 -3.293 1.00 0.00 C ATOM 151 C CYS A 11 2.128 2.073 -3.739 1.00 0.00 C ATOM 152 O CYS A 11 2.168 2.842 -4.695 1.00 0.00 O ATOM 153 CB CYS A 11 3.256 -0.160 -3.518 1.00 0.00 C ATOM 154 SG CYS A 11 4.835 -0.966 -3.156 1.00 0.00 S ATOM 0 H CYS A 11 4.583 2.112 -1.740 1.00 0.00 H new ATOM 0 HA CYS A 11 4.218 1.730 -3.898 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.472 -0.564 -2.877 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.960 -0.360 -4.548 1.00 0.00 H new ATOM 159 N LEU A 12 1.020 1.821 -3.037 1.00 0.00 N ATOM 160 CA LEU A 12 -0.277 2.451 -3.341 1.00 0.00 C ATOM 161 C LEU A 12 -1.386 1.398 -3.482 1.00 0.00 C ATOM 162 O LEU A 12 -2.491 1.592 -2.977 1.00 0.00 O ATOM 163 CB LEU A 12 -0.202 3.334 -4.602 1.00 0.00 C ATOM 164 CG LEU A 12 -1.570 3.948 -4.903 1.00 0.00 C ATOM 165 CD1 LEU A 12 -2.507 2.888 -5.485 1.00 0.00 C ATOM 166 CD2 LEU A 12 -2.174 4.532 -3.625 1.00 0.00 C ATOM 0 H LEU A 12 0.991 1.179 -2.245 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.524 3.097 -2.499 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.535 4.124 -4.457 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.132 2.738 -5.452 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.443 4.747 -5.634 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.478 3.337 -5.695 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.082 2.494 -6.408 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.630 2.077 -4.767 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.148 4.967 -3.849 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.291 3.741 -2.884 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.514 5.304 -3.230 1.00 0.00 H new ATOM 178 N PRO A 13 -1.132 0.288 -4.138 1.00 0.00 N ATOM 179 CA PRO A 13 -2.157 -0.780 -4.316 1.00 0.00 C ATOM 180 C PRO A 13 -2.376 -1.568 -3.026 1.00 0.00 C ATOM 181 O PRO A 13 -2.091 -1.070 -1.930 1.00 0.00 O ATOM 182 CB PRO A 13 -1.581 -1.680 -5.423 1.00 0.00 C ATOM 183 CG PRO A 13 -0.332 -1.007 -5.904 1.00 0.00 C ATOM 184 CD PRO A 13 0.129 -0.095 -4.774 1.00 0.00 C ATOM 0 HA PRO A 13 -3.133 -0.371 -4.576 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.363 -2.677 -5.040 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -2.296 -1.801 -6.237 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.436 -1.742 -6.148 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.524 -0.434 -6.811 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.792 -0.612 -4.081 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.673 0.772 -5.149 1.00 0.00 H new ATOM 192 N CYS A 14 -2.882 -2.797 -3.159 1.00 0.00 N ATOM 193 CA CYS A 14 -3.128 -3.631 -1.988 1.00 0.00 C ATOM 194 C CYS A 14 -2.332 -4.925 -2.068 1.00 0.00 C ATOM 195 O CYS A 14 -2.197 -5.518 -3.138 1.00 0.00 O ATOM 196 CB CYS A 14 -4.619 -3.949 -1.871 1.00 0.00 C ATOM 197 SG CYS A 14 -4.937 -4.849 -0.329 1.00 0.00 S ATOM 0 H CYS A 14 -3.125 -3.228 -4.051 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.807 -3.079 -1.105 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.199 -3.027 -1.891 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.941 -4.546 -2.724 1.00 0.00 H new ATOM 202 N CYS A 15 -1.805 -5.366 -0.926 1.00 0.00 N ATOM 203 CA CYS A 15 -1.027 -6.598 -0.901 1.00 0.00 C ATOM 204 C CYS A 15 -1.635 -7.601 0.075 1.00 0.00 C ATOM 205 O CYS A 15 -2.534 -7.217 0.806 1.00 0.00 O ATOM 206 CB CYS A 15 0.411 -6.293 -0.494 1.00 0.00 C ATOM 207 SG CYS A 15 0.462 -4.667 0.291 1.00 0.00 S ATOM 208 OXT CYS A 15 -1.195 -8.738 0.075 1.00 0.00 O ATOM 0 H CYS A 15 -1.901 -4.898 -0.025 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.039 -7.034 -1.900 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.778 -7.055 0.193 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.062 -6.311 -1.368 1.00 0.00 H new