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 Single : A 1 GLY N :NH3+ -133:sc= 0.0776 (180deg=0) USER MOD Single : A 4 SER OG : rot 43:sc= 1.33 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.156 -16.222 4.843 1.00 0.00 N ATOM 2 CA GLY A 1 -15.925 -15.844 4.138 1.00 0.00 C ATOM 3 C GLY A 1 -15.841 -14.338 3.981 1.00 0.00 C ATOM 4 O GLY A 1 -16.517 -13.598 4.692 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.931 -16.910 5.590 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.586 -15.376 5.269 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.825 -16.648 4.170 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.058 -16.207 4.690 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.901 -16.319 3.157 1.00 0.00 H new ATOM 10 N CYS A 2 -15.002 -13.879 3.053 1.00 0.00 N ATOM 11 CA CYS A 2 -14.923 -12.480 2.644 1.00 0.00 C ATOM 12 C CYS A 2 -14.763 -12.347 1.127 1.00 0.00 C ATOM 13 O CYS A 2 -14.923 -11.263 0.589 1.00 0.00 O ATOM 14 CB CYS A 2 -13.804 -11.762 3.406 1.00 0.00 C ATOM 15 SG CYS A 2 -14.283 -10.156 4.089 1.00 0.00 S ATOM 0 H CYS A 2 -14.346 -14.482 2.556 1.00 0.00 H new ATOM 0 HA CYS A 2 -15.864 -11.994 2.901 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -13.464 -12.403 4.219 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -12.956 -11.621 2.736 1.00 0.00 H new ATOM 20 N CYS A 3 -14.498 -13.427 0.379 1.00 0.00 N ATOM 21 CA CYS A 3 -14.788 -13.396 -1.057 1.00 0.00 C ATOM 22 C CYS A 3 -16.288 -13.308 -1.375 1.00 0.00 C ATOM 23 O CYS A 3 -16.654 -13.035 -2.520 1.00 0.00 O ATOM 24 CB CYS A 3 -14.071 -14.516 -1.809 1.00 0.00 C ATOM 25 SG CYS A 3 -12.617 -13.853 -2.655 1.00 0.00 S ATOM 0 H CYS A 3 -14.100 -14.299 0.728 1.00 0.00 H new ATOM 0 HA CYS A 3 -14.373 -12.461 -1.434 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -13.772 -15.300 -1.113 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -14.747 -14.972 -2.532 1.00 0.00 H new ATOM 30 N SER A 4 -17.157 -13.532 -0.391 1.00 0.00 N ATOM 31 CA SER A 4 -18.602 -13.453 -0.509 1.00 0.00 C ATOM 32 C SER A 4 -19.126 -12.017 -0.599 1.00 0.00 C ATOM 33 O SER A 4 -20.052 -11.742 -1.365 1.00 0.00 O ATOM 34 CB SER A 4 -19.185 -14.230 0.669 1.00 0.00 C ATOM 35 OG SER A 4 -18.531 -13.984 1.916 1.00 0.00 O ATOM 0 H SER A 4 -16.854 -13.784 0.550 1.00 0.00 H new ATOM 0 HA SER A 4 -18.924 -13.897 -1.451 1.00 0.00 H new ATOM 0 HB2 SER A 4 -20.241 -13.977 0.769 1.00 0.00 H new ATOM 0 HB3 SER A 4 -19.132 -15.296 0.448 1.00 0.00 H new ATOM 0 HG SER A 4 -18.356 -13.024 2.010 1.00 0.00 H new ATOM 41 N ASP A 5 -18.564 -11.114 0.192 1.00 0.00 N ATOM 42 CA ASP A 5 -19.028 -9.763 0.459 1.00 0.00 C ATOM 43 C ASP A 5 -18.006 -8.742 -0.040 1.00 0.00 C ATOM 44 O ASP A 5 -16.825 -9.070 -0.159 1.00 0.00 O ATOM 45 CB ASP A 5 -19.374 -9.612 1.944 1.00 0.00 C ATOM 46 CG ASP A 5 -18.440 -10.315 2.929 1.00 0.00 C ATOM 47 OD1 ASP A 5 -18.448 -11.572 2.933 1.00 0.00 O ATOM 48 OD2 ASP A 5 -17.866 -9.620 3.795 1.00 0.00 O ATOM 0 H ASP A 5 -17.706 -11.325 0.702 1.00 0.00 H new ATOM 0 HA ASP A 5 -19.946 -9.566 -0.094 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -19.390 -8.549 2.186 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -20.384 -9.990 2.101 1.00 0.00 H new ATOM 53 N PRO A 6 -18.422 -7.511 -0.377 1.00 0.00 N ATOM 54 CA PRO A 6 -17.528 -6.547 -0.986 1.00 0.00 C ATOM 55 C PRO A 6 -16.544 -5.998 0.045 1.00 0.00 C ATOM 56 O PRO A 6 -16.602 -6.294 1.239 1.00 0.00 O ATOM 57 CB PRO A 6 -18.445 -5.457 -1.546 1.00 0.00 C ATOM 58 CG PRO A 6 -19.586 -5.442 -0.535 1.00 0.00 C ATOM 59 CD PRO A 6 -19.744 -6.925 -0.207 1.00 0.00 C ATOM 0 HA PRO A 6 -16.912 -6.985 -1.772 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.941 -4.492 -1.605 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -18.795 -5.696 -2.550 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.340 -4.853 0.349 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.498 -5.018 -0.956 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.105 -7.064 0.812 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.469 -7.397 -0.870 1.00 0.00 H new ATOM 67 N LEU A 7 -15.630 -5.159 -0.442 1.00 0.00 N ATOM 68 CA LEU A 7 -14.653 -4.371 0.311 1.00 0.00 C ATOM 69 C LEU A 7 -13.506 -5.247 0.816 1.00 0.00 C ATOM 70 O LEU A 7 -12.484 -4.712 1.249 1.00 0.00 O ATOM 71 CB LEU A 7 -15.310 -3.558 1.449 1.00 0.00 C ATOM 72 CG LEU A 7 -16.492 -2.676 0.992 1.00 0.00 C ATOM 73 CD1 LEU A 7 -17.373 -2.264 2.172 1.00 0.00 C ATOM 74 CD2 LEU A 7 -15.995 -1.440 0.241 1.00 0.00 C ATOM 0 H LEU A 7 -15.547 -5.000 -1.446 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.226 -3.642 -0.377 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -15.660 -4.247 2.218 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.554 -2.923 1.911 1.00 0.00 H new ATOM 0 HG LEU A 7 -17.099 -3.273 0.312 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -18.195 -1.644 1.814 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -17.774 -3.155 2.655 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -16.779 -1.699 2.890 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -16.847 -0.836 -0.070 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -15.352 -0.851 0.895 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -15.431 -1.751 -0.638 1.00 0.00 H new ATOM 86 N CYS A 8 -13.627 -6.570 0.688 1.00 0.00 N ATOM 87 CA CYS A 8 -12.579 -7.556 0.909 1.00 0.00 C ATOM 88 C CYS A 8 -12.424 -8.538 -0.250 1.00 0.00 C ATOM 89 O CYS A 8 -11.329 -9.063 -0.473 1.00 0.00 O ATOM 90 CB CYS A 8 -12.818 -8.279 2.237 1.00 0.00 C ATOM 91 SG CYS A 8 -14.489 -8.919 2.488 1.00 0.00 S ATOM 0 H CYS A 8 -14.509 -7.001 0.412 1.00 0.00 H new ATOM 0 HA CYS A 8 -11.631 -7.020 0.962 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -12.116 -9.109 2.310 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -12.585 -7.592 3.051 1.00 0.00 H new ATOM 96 N ALA A 9 -13.487 -8.734 -1.021 1.00 0.00 N ATOM 97 CA ALA A 9 -13.577 -9.741 -2.072 1.00 0.00 C ATOM 98 C ALA A 9 -12.462 -9.654 -3.112 1.00 0.00 C ATOM 99 O ALA A 9 -12.067 -10.697 -3.633 1.00 0.00 O ATOM 100 CB ALA A 9 -14.938 -9.697 -2.767 1.00 0.00 C ATOM 0 H ALA A 9 -14.338 -8.179 -0.929 1.00 0.00 H new ATOM 0 HA ALA A 9 -13.456 -10.696 -1.561 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -14.974 -10.459 -3.545 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -15.725 -9.886 -2.037 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -15.086 -8.714 -3.215 1.00 0.00 H new ATOM 106 N TRP A 10 -11.895 -8.467 -3.362 1.00 0.00 N ATOM 107 CA TRP A 10 -10.801 -8.238 -4.290 1.00 0.00 C ATOM 108 C TRP A 10 -9.638 -9.217 -4.183 1.00 0.00 C ATOM 109 O TRP A 10 -9.000 -9.500 -5.197 1.00 0.00 O ATOM 110 CB TRP A 10 -10.349 -6.782 -4.169 1.00 0.00 C ATOM 111 CG TRP A 10 -9.380 -6.451 -3.067 1.00 0.00 C ATOM 112 CD1 TRP A 10 -9.680 -6.416 -1.750 1.00 0.00 C ATOM 113 CD2 TRP A 10 -7.991 -6.009 -3.162 1.00 0.00 C ATOM 114 NE1 TRP A 10 -8.583 -5.992 -1.029 1.00 0.00 N ATOM 115 CE2 TRP A 10 -7.525 -5.688 -1.854 1.00 0.00 C ATOM 116 CE3 TRP A 10 -7.088 -5.801 -4.223 1.00 0.00 C ATOM 117 CZ2 TRP A 10 -6.250 -5.151 -1.619 1.00 0.00 C ATOM 118 CZ3 TRP A 10 -5.811 -5.247 -4.002 1.00 0.00 C ATOM 119 CH2 TRP A 10 -5.395 -4.907 -2.705 1.00 0.00 C ATOM 0 H TRP A 10 -12.204 -7.612 -2.901 1.00 0.00 H new ATOM 0 HA TRP A 10 -11.189 -8.431 -5.290 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.896 -6.489 -5.116 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.236 -6.163 -4.036 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.637 -6.681 -1.325 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -8.559 -5.914 -0.012 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -7.380 -6.072 -5.227 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.930 -4.928 -0.612 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.147 -5.083 -4.838 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.425 -4.461 -2.544 1.00 0.00 H new ATOM 130 N ARG A 11 -9.438 -9.801 -3.000 1.00 0.00 N ATOM 131 CA ARG A 11 -8.530 -10.915 -2.755 1.00 0.00 C ATOM 132 C ARG A 11 -8.899 -11.544 -1.410 1.00 0.00 C ATOM 133 O ARG A 11 -8.044 -11.741 -0.543 1.00 0.00 O ATOM 134 CB ARG A 11 -7.079 -10.417 -2.852 1.00 0.00 C ATOM 135 CG ARG A 11 -6.077 -11.569 -3.000 1.00 0.00 C ATOM 136 CD ARG A 11 -4.756 -10.966 -3.472 1.00 0.00 C ATOM 137 NE ARG A 11 -3.631 -11.903 -3.388 1.00 0.00 N ATOM 138 CZ ARG A 11 -2.811 -12.006 -2.339 1.00 0.00 C ATOM 139 NH1 ARG A 11 -3.147 -11.470 -1.171 1.00 0.00 N ATOM 140 NH2 ARG A 11 -1.647 -12.632 -2.464 1.00 0.00 N ATOM 0 H ARG A 11 -9.924 -9.497 -2.157 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.623 -11.700 -3.506 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.984 -9.744 -3.704 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.835 -9.839 -1.961 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.945 -12.087 -2.050 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.441 -12.305 -3.717 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.865 -10.631 -4.503 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.532 -10.084 -2.872 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.464 -12.518 -4.185 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.035 -10.977 -1.072 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.517 -11.551 -0.373 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.378 -13.035 -3.362 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.021 -12.710 -1.662 1.00 0.00 H new ATOM 154 N CYS A 12 -10.198 -11.835 -1.263 1.00 0.00 N ATOM 155 CA CYS A 12 -10.880 -12.473 -0.137 1.00 0.00 C ATOM 156 C CYS A 12 -10.457 -11.953 1.245 1.00 0.00 C ATOM 157 O CYS A 12 -10.485 -12.688 2.226 1.00 0.00 O ATOM 158 CB CYS A 12 -10.755 -14.002 -0.228 1.00 0.00 C ATOM 159 SG CYS A 12 -11.009 -14.782 -1.843 1.00 0.00 S ATOM 0 H CYS A 12 -10.860 -11.606 -2.004 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.929 -12.192 -0.227 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.760 -14.277 0.123 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -11.471 -14.438 0.469 1.00 0.00 H new HETATM 164 N NH2 A 13 -10.036 -10.706 1.360 1.00 0.00 N TER 167 NH2 A 13