USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 78 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 1 GLY N :NH3+ 159:sc= 0.632 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 180:sc= 0.516 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.423 -14.098 3.848 1.00 0.00 N ATOM 2 CA GLY A 1 -16.983 -14.346 3.957 1.00 0.00 C ATOM 3 C GLY A 1 -16.249 -13.348 3.093 1.00 0.00 C ATOM 4 O GLY A 1 -16.870 -12.699 2.252 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.945 -14.953 4.127 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.688 -13.311 4.474 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.660 -13.853 2.865 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.662 -14.254 4.995 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.750 -15.363 3.640 1.00 0.00 H new ATOM 10 N CYS A 2 -14.934 -13.218 3.277 1.00 0.00 N ATOM 11 CA CYS A 2 -14.131 -12.247 2.547 1.00 0.00 C ATOM 12 C CYS A 2 -14.382 -12.313 1.041 1.00 0.00 C ATOM 13 O CYS A 2 -14.564 -11.288 0.404 1.00 0.00 O ATOM 14 CB CYS A 2 -12.643 -12.442 2.861 1.00 0.00 C ATOM 15 SG CYS A 2 -11.905 -11.109 3.838 1.00 0.00 S ATOM 0 H CYS A 2 -14.400 -13.784 3.936 1.00 0.00 H new ATOM 0 HA CYS A 2 -14.433 -11.254 2.878 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -12.518 -13.382 3.398 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -12.095 -12.535 1.923 1.00 0.00 H new ATOM 20 N CYS A 3 -14.390 -13.511 0.458 1.00 0.00 N ATOM 21 CA CYS A 3 -14.587 -13.669 -0.974 1.00 0.00 C ATOM 22 C CYS A 3 -15.984 -13.256 -1.462 1.00 0.00 C ATOM 23 O CYS A 3 -16.140 -13.029 -2.661 1.00 0.00 O ATOM 24 CB CYS A 3 -14.228 -15.094 -1.382 1.00 0.00 C ATOM 25 SG CYS A 3 -13.841 -15.350 -3.134 1.00 0.00 S ATOM 0 H CYS A 3 -14.261 -14.388 0.963 1.00 0.00 H new ATOM 0 HA CYS A 3 -13.914 -12.973 -1.474 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -13.370 -15.414 -0.791 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -15.059 -15.747 -1.116 1.00 0.00 H new ATOM 30 N SER A 4 -16.995 -13.162 -0.593 1.00 0.00 N ATOM 31 CA SER A 4 -18.332 -12.742 -0.991 1.00 0.00 C ATOM 32 C SER A 4 -18.525 -11.245 -0.746 1.00 0.00 C ATOM 33 O SER A 4 -19.059 -10.539 -1.610 1.00 0.00 O ATOM 34 CB SER A 4 -19.393 -13.610 -0.297 1.00 0.00 C ATOM 35 OG SER A 4 -19.485 -13.448 1.110 1.00 0.00 O ATOM 0 H SER A 4 -16.905 -13.375 0.400 1.00 0.00 H new ATOM 0 HA SER A 4 -18.454 -12.894 -2.063 1.00 0.00 H new ATOM 0 HB2 SER A 4 -20.365 -13.386 -0.736 1.00 0.00 H new ATOM 0 HB3 SER A 4 -19.179 -14.657 -0.512 1.00 0.00 H new ATOM 0 HG SER A 4 -20.185 -14.037 1.462 1.00 0.00 H new ATOM 41 N ASP A 5 -18.143 -10.763 0.439 1.00 0.00 N ATOM 42 CA ASP A 5 -18.395 -9.400 0.867 1.00 0.00 C ATOM 43 C ASP A 5 -17.621 -8.411 -0.005 1.00 0.00 C ATOM 44 O ASP A 5 -16.504 -8.693 -0.445 1.00 0.00 O ATOM 45 CB ASP A 5 -18.138 -9.233 2.364 1.00 0.00 C ATOM 46 CG ASP A 5 -16.687 -9.001 2.784 1.00 0.00 C ATOM 47 OD1 ASP A 5 -16.084 -7.988 2.378 1.00 0.00 O ATOM 48 OD2 ASP A 5 -16.207 -9.778 3.643 1.00 0.00 O ATOM 0 H ASP A 5 -17.644 -11.322 1.131 1.00 0.00 H new ATOM 0 HA ASP A 5 -19.451 -9.172 0.725 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -18.735 -8.394 2.721 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -18.503 -10.124 2.875 1.00 0.00 H new ATOM 53 N PRO A 6 -18.194 -7.241 -0.313 1.00 0.00 N ATOM 54 CA PRO A 6 -17.646 -6.391 -1.351 1.00 0.00 C ATOM 55 C PRO A 6 -16.427 -5.613 -0.870 1.00 0.00 C ATOM 56 O PRO A 6 -15.718 -5.043 -1.701 1.00 0.00 O ATOM 57 CB PRO A 6 -18.798 -5.466 -1.734 1.00 0.00 C ATOM 58 CG PRO A 6 -19.533 -5.280 -0.409 1.00 0.00 C ATOM 59 CD PRO A 6 -19.397 -6.653 0.250 1.00 0.00 C ATOM 0 HA PRO A 6 -17.283 -6.968 -2.201 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -18.440 -4.518 -2.135 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.440 -5.912 -2.494 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.082 -4.494 0.197 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.577 -5.006 -0.561 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -19.318 -6.561 1.333 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.269 -7.274 0.045 1.00 0.00 H new ATOM 67 N LEU A 7 -16.158 -5.595 0.437 1.00 0.00 N ATOM 68 CA LEU A 7 -14.991 -4.949 1.008 1.00 0.00 C ATOM 69 C LEU A 7 -13.811 -5.920 1.111 1.00 0.00 C ATOM 70 O LEU A 7 -12.762 -5.527 1.633 1.00 0.00 O ATOM 71 CB LEU A 7 -15.322 -4.207 2.319 1.00 0.00 C ATOM 72 CG LEU A 7 -15.688 -5.037 3.567 1.00 0.00 C ATOM 73 CD1 LEU A 7 -15.365 -4.223 4.827 1.00 0.00 C ATOM 74 CD2 LEU A 7 -17.187 -5.369 3.626 1.00 0.00 C ATOM 0 H LEU A 7 -16.758 -6.038 1.133 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.666 -4.166 0.323 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -14.462 -3.587 2.574 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -16.153 -3.531 2.116 1.00 0.00 H new ATOM 0 HG LEU A 7 -15.115 -5.962 3.512 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -15.622 -4.805 5.712 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -14.301 -3.986 4.844 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -15.942 -3.298 4.821 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -17.395 -5.954 4.522 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -17.764 -4.444 3.654 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -17.467 -5.944 2.744 1.00 0.00 H new ATOM 86 N CYS A 8 -13.942 -7.158 0.615 1.00 0.00 N ATOM 87 CA CYS A 8 -12.868 -8.142 0.630 1.00 0.00 C ATOM 88 C CYS A 8 -12.888 -9.108 -0.567 1.00 0.00 C ATOM 89 O CYS A 8 -11.976 -9.927 -0.701 1.00 0.00 O ATOM 90 CB CYS A 8 -12.906 -8.878 1.970 1.00 0.00 C ATOM 91 SG CYS A 8 -11.379 -9.753 2.417 1.00 0.00 S ATOM 0 H CYS A 8 -14.804 -7.500 0.191 1.00 0.00 H new ATOM 0 HA CYS A 8 -11.921 -7.612 0.523 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -13.136 -8.158 2.755 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -13.725 -9.597 1.948 1.00 0.00 H new ATOM 96 N ALA A 9 -13.858 -9.004 -1.475 1.00 0.00 N ATOM 97 CA ALA A 9 -13.993 -9.903 -2.621 1.00 0.00 C ATOM 98 C ALA A 9 -12.773 -9.850 -3.543 1.00 0.00 C ATOM 99 O ALA A 9 -12.383 -10.873 -4.104 1.00 0.00 O ATOM 100 CB ALA A 9 -15.275 -9.594 -3.401 1.00 0.00 C ATOM 0 H ALA A 9 -14.580 -8.285 -1.435 1.00 0.00 H new ATOM 0 HA ALA A 9 -14.056 -10.918 -2.229 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -15.357 -10.273 -4.250 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -16.138 -9.723 -2.748 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -15.243 -8.566 -3.761 1.00 0.00 H new ATOM 106 N TRP A 10 -12.116 -8.696 -3.671 1.00 0.00 N ATOM 107 CA TRP A 10 -10.846 -8.572 -4.356 1.00 0.00 C ATOM 108 C TRP A 10 -9.749 -9.445 -3.739 1.00 0.00 C ATOM 109 O TRP A 10 -8.857 -9.927 -4.433 1.00 0.00 O ATOM 110 CB TRP A 10 -10.463 -7.090 -4.339 1.00 0.00 C ATOM 111 CG TRP A 10 -9.782 -6.597 -3.096 1.00 0.00 C ATOM 112 CD1 TRP A 10 -10.404 -6.274 -1.941 1.00 0.00 C ATOM 113 CD2 TRP A 10 -8.360 -6.343 -2.866 1.00 0.00 C ATOM 114 NE1 TRP A 10 -9.471 -5.865 -1.015 1.00 0.00 N ATOM 115 CE2 TRP A 10 -8.193 -5.892 -1.524 1.00 0.00 C ATOM 116 CE3 TRP A 10 -7.200 -6.398 -3.665 1.00 0.00 C ATOM 117 CZ2 TRP A 10 -6.945 -5.536 -0.994 1.00 0.00 C ATOM 118 CZ3 TRP A 10 -5.947 -6.010 -3.156 1.00 0.00 C ATOM 119 CH2 TRP A 10 -5.811 -5.597 -1.820 1.00 0.00 C ATOM 0 H TRP A 10 -12.463 -7.814 -3.294 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.949 -8.933 -5.379 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.809 -6.895 -5.189 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.367 -6.500 -4.491 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.469 -6.328 -1.770 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -9.700 -5.576 -0.064 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -7.274 -6.744 -4.685 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.857 -5.219 0.035 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.080 -6.030 -3.800 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.840 -5.328 -1.431 1.00 0.00 H new ATOM 130 N ARG A 11 -9.787 -9.588 -2.418 1.00 0.00 N ATOM 131 CA ARG A 11 -8.834 -10.327 -1.603 1.00 0.00 C ATOM 132 C ARG A 11 -9.086 -11.823 -1.739 1.00 0.00 C ATOM 133 O ARG A 11 -8.135 -12.582 -1.927 1.00 0.00 O ATOM 134 CB ARG A 11 -8.950 -9.843 -0.145 1.00 0.00 C ATOM 135 CG ARG A 11 -7.647 -9.777 0.659 1.00 0.00 C ATOM 136 CD ARG A 11 -7.008 -11.138 0.971 1.00 0.00 C ATOM 137 NE ARG A 11 -6.021 -11.554 -0.037 1.00 0.00 N ATOM 138 CZ ARG A 11 -4.750 -11.133 -0.077 1.00 0.00 C ATOM 139 NH1 ARG A 11 -4.320 -10.189 0.752 1.00 0.00 N ATOM 140 NH2 ARG A 11 -3.907 -11.657 -0.952 1.00 0.00 N ATOM 0 H ARG A 11 -10.527 -9.166 -1.857 1.00 0.00 H new ATOM 0 HA ARG A 11 -7.814 -10.144 -1.941 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.399 -8.850 -0.150 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.642 -10.502 0.379 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.927 -9.172 0.107 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.843 -9.260 1.599 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.525 -11.091 1.947 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.791 -11.894 1.039 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.326 -12.209 -0.757 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.960 -9.775 1.430 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.350 -9.878 0.711 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.225 -12.381 -1.596 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.939 -11.337 -0.983 1.00 0.00 H new ATOM 154 N CYS A 12 -10.355 -12.223 -1.603 1.00 0.00 N ATOM 155 CA CYS A 12 -10.813 -13.575 -1.287 1.00 0.00 C ATOM 156 C CYS A 12 -9.897 -14.215 -0.246 1.00 0.00 C ATOM 157 O CYS A 12 -9.362 -15.303 -0.426 1.00 0.00 O ATOM 158 CB CYS A 12 -10.987 -14.433 -2.545 1.00 0.00 C ATOM 159 SG CYS A 12 -12.408 -13.963 -3.562 1.00 0.00 S ATOM 0 H CYS A 12 -11.132 -11.572 -1.718 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.807 -13.508 -0.845 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -10.082 -14.363 -3.148 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -11.094 -15.477 -2.249 1.00 0.00 H new HETATM 164 N NH2 A 13 -9.684 -13.529 0.864 1.00 0.00 N TER 167 NH2 A 13