USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 63 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 Single : A 14 SER OG : rot -38:sc= 0.924 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 12 2.254 0.092 -3.301 1.00 0.00 N ATOM 11 CA PHE A 12 3.603 -0.431 -3.055 1.00 0.00 C ATOM 12 C PHE A 12 4.625 0.690 -2.889 1.00 0.00 C ATOM 13 O PHE A 12 4.284 1.876 -2.949 1.00 0.00 O ATOM 14 CB PHE A 12 4.044 -1.424 -4.148 1.00 0.00 C ATOM 15 CG PHE A 12 3.343 -2.759 -4.061 1.00 0.00 C ATOM 16 CD1 PHE A 12 2.054 -2.925 -4.546 1.00 0.00 C ATOM 17 CD2 PHE A 12 3.979 -3.849 -3.484 1.00 0.00 C ATOM 18 CE1 PHE A 12 1.418 -4.148 -4.458 1.00 0.00 C ATOM 19 CE2 PHE A 12 3.347 -5.073 -3.394 1.00 0.00 C ATOM 20 CZ PHE A 12 2.066 -5.223 -3.881 1.00 0.00 C ATOM 0 HA PHE A 12 3.558 -0.978 -2.114 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.853 -0.984 -5.127 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.120 -1.581 -4.074 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.542 -2.088 -4.998 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.982 -3.738 -3.100 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.415 -4.264 -4.840 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.855 -5.912 -2.943 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.570 -6.180 -3.812 1.00 0.00 H new ATOM 30 N ARG A 13 5.868 0.313 -2.667 1.00 0.00 N ATOM 31 CA ARG A 13 6.935 1.281 -2.436 1.00 0.00 C ATOM 32 C ARG A 13 7.530 1.776 -3.742 1.00 0.00 C ATOM 33 O ARG A 13 8.055 0.990 -4.536 1.00 0.00 O ATOM 34 CB ARG A 13 8.029 0.678 -1.552 1.00 0.00 C ATOM 35 CG ARG A 13 7.530 0.247 -0.188 1.00 0.00 C ATOM 36 CD ARG A 13 8.595 -0.499 0.589 1.00 0.00 C ATOM 37 NE ARG A 13 8.187 -0.732 1.975 1.00 0.00 N ATOM 38 CZ ARG A 13 8.390 -1.866 2.644 1.00 0.00 C ATOM 39 NH1 ARG A 13 8.966 -2.902 2.049 1.00 0.00 N ATOM 40 NH2 ARG A 13 8.010 -1.961 3.913 1.00 0.00 N ATOM 0 H ARG A 13 6.171 -0.661 -2.641 1.00 0.00 H new ATOM 0 HA ARG A 13 6.496 2.136 -1.921 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.464 -0.183 -2.060 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.827 1.409 -1.424 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.214 1.124 0.377 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.653 -0.389 -0.306 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.799 -1.454 0.104 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.524 0.071 0.574 1.00 0.00 H new ATOM 0 HE ARG A 13 7.714 0.028 2.464 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.256 -2.833 1.074 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.119 -3.767 2.567 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.564 -1.167 4.373 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.164 -2.828 4.428 1.00 0.00 H new ATOM 54 N SER A 14 7.443 3.074 -3.963 1.00 0.00 N ATOM 55 CA SER A 14 7.996 3.692 -5.147 1.00 0.00 C ATOM 56 C SER A 14 9.527 3.724 -5.054 1.00 0.00 C ATOM 57 O SER A 14 10.078 3.878 -3.964 1.00 0.00 O ATOM 58 CB SER A 14 7.440 5.109 -5.301 1.00 0.00 C ATOM 59 OG SER A 14 6.016 5.100 -5.290 1.00 0.00 O ATOM 0 H SER A 14 6.987 3.727 -3.326 1.00 0.00 H new ATOM 0 HA SER A 14 7.713 3.108 -6.023 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.810 5.739 -4.492 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.798 5.545 -6.234 1.00 0.00 H new ATOM 0 HG SER A 14 5.690 4.313 -5.775 1.00 0.00 H new ATOM 65 N PRO A 15 10.237 3.556 -6.185 1.00 0.00 N ATOM 66 CA PRO A 15 9.628 3.340 -7.503 1.00 0.00 C ATOM 67 C PRO A 15 8.973 1.960 -7.612 1.00 0.00 C ATOM 68 O PRO A 15 9.578 0.946 -7.266 1.00 0.00 O ATOM 69 CB PRO A 15 10.818 3.437 -8.478 1.00 0.00 C ATOM 70 CG PRO A 15 11.939 4.004 -7.673 1.00 0.00 C ATOM 71 CD PRO A 15 11.696 3.569 -6.264 1.00 0.00 C ATOM 0 HA PRO A 15 8.836 4.061 -7.706 1.00 0.00 H new ATOM 0 HB2 PRO A 15 11.078 2.458 -8.880 1.00 0.00 H new ATOM 0 HB3 PRO A 15 10.580 4.077 -9.327 1.00 0.00 H new ATOM 0 HG2 PRO A 15 12.901 3.640 -8.033 1.00 0.00 H new ATOM 0 HG3 PRO A 15 11.962 5.091 -7.747 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.122 2.586 -6.063 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.135 4.260 -5.544 1.00 0.00 H new ATOM 79 N CYS A 16 7.744 1.933 -8.084 1.00 0.00 N ATOM 80 CA CYS A 16 7.007 0.702 -8.232 1.00 0.00 C ATOM 81 C CYS A 16 6.536 0.542 -9.698 1.00 0.00 C ATOM 82 O CYS A 16 5.778 1.377 -10.197 1.00 0.00 O ATOM 83 CB CYS A 16 5.804 0.725 -7.278 1.00 0.00 C ATOM 84 SG CYS A 16 5.153 2.406 -6.949 1.00 0.00 S ATOM 0 H CYS A 16 7.231 2.765 -8.375 1.00 0.00 H new ATOM 0 HA CYS A 16 7.646 -0.146 -7.985 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.007 0.113 -7.699 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.093 0.266 -6.333 1.00 0.00 H new ATOM 89 N ALA A 17 6.985 -0.515 -10.392 1.00 0.00 N ATOM 90 CA ALA A 17 6.610 -0.721 -11.772 1.00 0.00 C ATOM 91 C ALA A 17 6.137 -2.156 -12.001 1.00 0.00 C ATOM 92 O ALA A 17 6.624 -3.086 -11.355 1.00 0.00 O ATOM 93 CB ALA A 17 7.781 -0.389 -12.689 1.00 0.00 C ATOM 0 H ALA A 17 7.605 -1.229 -10.010 1.00 0.00 H new ATOM 0 HA ALA A 17 5.781 -0.053 -12.007 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.487 -0.548 -13.727 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.069 0.653 -12.549 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.626 -1.034 -12.448 1.00 0.00 H new ATOM 99 N PRO A 18 5.158 -2.345 -12.900 1.00 0.00 N ATOM 100 CA PRO A 18 4.507 -1.250 -13.599 1.00 0.00 C ATOM 101 C PRO A 18 3.370 -0.649 -12.774 1.00 0.00 C ATOM 102 O PRO A 18 2.996 0.510 -12.959 1.00 0.00 O ATOM 103 CB PRO A 18 3.948 -1.909 -14.879 1.00 0.00 C ATOM 104 CG PRO A 18 4.309 -3.368 -14.786 1.00 0.00 C ATOM 105 CD PRO A 18 4.648 -3.637 -13.346 1.00 0.00 C ATOM 0 HA PRO A 18 5.194 -0.428 -13.800 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.868 -1.778 -14.946 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.380 -1.456 -15.772 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.478 -3.994 -15.112 1.00 0.00 H new ATOM 0 HG3 PRO A 18 5.155 -3.600 -15.433 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.774 -3.949 -12.774 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.394 -4.426 -13.244 1.00 0.00 H new ATOM 113 N PHE A 19 2.843 -1.434 -11.850 1.00 0.00 N ATOM 114 CA PHE A 19 1.724 -1.008 -11.025 1.00 0.00 C ATOM 115 C PHE A 19 2.208 -0.751 -9.613 1.00 0.00 C ATOM 116 O PHE A 19 3.286 -1.207 -9.233 1.00 0.00 O ATOM 117 CB PHE A 19 0.634 -2.090 -11.020 1.00 0.00 C ATOM 118 CG PHE A 19 0.549 -2.855 -12.312 1.00 0.00 C ATOM 119 CD1 PHE A 19 0.795 -4.218 -12.334 1.00 0.00 C ATOM 120 CD2 PHE A 19 0.253 -2.210 -13.504 1.00 0.00 C ATOM 121 CE1 PHE A 19 0.749 -4.923 -13.516 1.00 0.00 C ATOM 122 CE2 PHE A 19 0.203 -2.911 -14.691 1.00 0.00 C ATOM 123 CZ PHE A 19 0.454 -4.270 -14.698 1.00 0.00 C ATOM 0 H PHE A 19 3.175 -2.378 -11.651 1.00 0.00 H new ATOM 0 HA PHE A 19 1.303 -0.089 -11.434 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.828 -2.787 -10.205 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.330 -1.624 -10.818 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.026 -4.734 -11.414 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.060 -1.147 -13.503 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.943 -5.985 -13.519 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.032 -2.399 -15.613 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.420 -4.821 -15.626 1.00 0.00 H new ATOM 133 N CYS A 20 1.435 -0.026 -8.841 1.00 0.00 N ATOM 134 CA CYS A 20 1.821 0.273 -7.487 1.00 0.00 C ATOM 135 C CYS A 20 0.673 -0.032 -6.532 1.00 0.00 C ATOM 136 O CYS A 20 0.197 0.844 -5.812 1.00 0.00 O ATOM 137 CB CYS A 20 2.240 1.738 -7.379 1.00 0.00 C ATOM 138 SG CYS A 20 3.382 2.090 -6.008 1.00 0.00 S ATOM 0 H CYS A 20 0.538 0.366 -9.128 1.00 0.00 H new ATOM 0 HA CYS A 20 2.669 -0.353 -7.211 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.711 2.039 -8.315 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.347 2.351 -7.259 1.00 0.00 H new