USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 57 hydrogens (11 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 NoAdj-H: A 4 DLE H2 : A 4 DLE N : A 3 VAL C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -139:sc= 0.0695 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.330 0.000 0.000 1.00 13.00 N ATOM 2 CA GLY A 1 2.071 0.001 -1.247 1.00 45.03 C ATOM 3 C GLY A 1 1.178 0.214 -2.453 1.00 40.31 C ATOM 4 O GLY A 1 0.038 0.659 -2.319 1.00 54.23 O ATOM 0 H1 GLY A 1 1.865 0.523 0.722 1.00 13.00 H new ATOM 0 H2 GLY A 1 0.406 0.456 -0.145 1.00 13.00 H new ATOM 0 H3 GLY A 1 1.186 -0.980 0.318 1.00 13.00 H new ATOM 0 HA2 GLY A 1 2.827 0.785 -1.216 1.00 45.03 H new ATOM 0 HA3 GLY A 1 2.599 -0.947 -1.353 1.00 45.03 H new ATOM 8 N CYS A 2 1.696 -0.102 -3.635 1.00 5.00 N ATOM 9 CA CYS A 2 0.939 0.059 -4.870 1.00 45.24 C ATOM 10 C CYS A 2 0.803 -1.273 -5.602 1.00 52.24 C ATOM 11 O CYS A 2 1.799 -1.910 -5.945 1.00 74.41 O ATOM 12 CB CYS A 2 1.619 1.086 -5.779 1.00 72.42 C ATOM 13 SG CYS A 2 2.140 2.607 -4.923 1.00 64.30 S ATOM 0 H CYS A 2 2.638 -0.471 -3.763 1.00 5.00 H new ATOM 0 HA CYS A 2 -0.058 0.415 -4.612 1.00 45.24 H new ATOM 0 HB2 CYS A 2 2.492 0.625 -6.241 1.00 72.42 H new ATOM 0 HB3 CYS A 2 0.935 1.352 -6.585 1.00 72.42 H new ATOM 18 N VAL A 3 -0.438 -1.687 -5.839 1.00 21.21 N ATOM 19 CA VAL A 3 -0.706 -2.942 -6.531 1.00 61.11 C ATOM 20 C VAL A 3 0.002 -2.987 -7.881 1.00 31.34 C ATOM 21 O VAL A 3 -0.268 -2.141 -8.731 1.00 51.22 O ATOM 22 CB VAL A 3 -2.216 -3.152 -6.749 1.00 12.33 C ATOM 23 CG1 VAL A 3 -2.892 -3.555 -5.447 1.00 54.41 C ATOM 24 CG2 VAL A 3 -2.851 -1.894 -7.322 1.00 11.32 C ATOM 0 H VAL A 3 -1.273 -1.171 -5.562 1.00 21.21 H new ATOM 0 HA VAL A 3 -0.324 -3.741 -5.896 1.00 61.11 H new ATOM 0 HB VAL A 3 -2.353 -3.960 -7.467 1.00 12.33 H new ATOM 0 HG11 VAL A 3 -3.958 -3.699 -5.620 1.00 54.41 H new ATOM 0 HG12 VAL A 3 -2.455 -4.485 -5.083 1.00 54.41 H new ATOM 0 HG13 VAL A 3 -2.748 -2.770 -4.704 1.00 54.41 H new ATOM 0 HG21 VAL A 3 -3.918 -2.060 -7.470 1.00 11.32 H new ATOM 0 HG22 VAL A 3 -2.705 -1.065 -6.629 1.00 11.32 H new ATOM 0 HG23 VAL A 3 -2.385 -1.654 -8.278 1.00 11.32 H new HETATM 34 N DLE A 4 0.883 -3.963 -8.046 1.00 75.43 N HETATM 35 CA DLE A 4 1.617 -4.105 -9.292 1.00 31.20 C HETATM 36 CB DLE A 4 1.637 -5.568 -9.739 1.00 33.42 C HETATM 37 CG DLE A 4 1.346 -5.822 -11.219 1.00 51.44 C HETATM 38 CD1 DLE A 4 -0.111 -5.497 -11.555 1.00 41.24 C HETATM 39 CD2 DLE A 4 1.720 -7.251 -11.615 1.00 64.30 C HETATM 40 C DLE A 4 3.010 -3.493 -9.130 1.00 54.35 C HETATM 41 O DLE A 4 4.016 -4.028 -9.596 1.00 41.21 O HETATM 0 HD23 DLE A 4 2.783 -7.412 -11.436 1.00 64.30 H new HETATM 0 HD22 DLE A 4 1.141 -7.957 -11.020 1.00 64.30 H new HETATM 0 HD21 DLE A 4 1.503 -7.404 -12.672 1.00 64.30 H new HETATM 0 HD13 DLE A 4 -0.771 -6.125 -10.956 1.00 41.24 H new HETATM 0 HD12 DLE A 4 -0.310 -4.448 -11.335 1.00 41.24 H new HETATM 0 HD11 DLE A 4 -0.291 -5.686 -12.613 1.00 41.24 H new HETATM 0 HG DLE A 4 1.970 -5.151 -11.809 1.00 51.44 H new HETATM 0 HB3 DLE A 4 2.617 -5.985 -9.505 1.00 33.42 H new HETATM 0 HB2 DLE A 4 0.906 -6.118 -9.146 1.00 33.42 H new HETATM 0 HA DLE A 4 1.118 -3.558 -10.092 1.00 31.20 H new HETATM 0 H DLE A 4 0.471 -4.783 -7.601 1.00 75.43 H new ATOM 53 N TYR A 5 3.045 -2.350 -8.455 1.00 3.42 N ATOM 54 CA TYR A 5 4.297 -1.640 -8.218 1.00 61.40 C ATOM 55 C TYR A 5 4.612 -1.575 -6.727 1.00 4.12 C ATOM 56 O TYR A 5 4.467 -0.537 -6.080 1.00 71.32 O ATOM 57 CB TYR A 5 4.224 -0.227 -8.798 1.00 3.11 C ATOM 58 CG TYR A 5 3.596 -0.168 -10.172 1.00 1.41 C ATOM 59 CD1 TYR A 5 3.875 -1.136 -11.128 1.00 24.53 C ATOM 60 CD2 TYR A 5 2.722 0.857 -10.514 1.00 2.20 C ATOM 61 CE1 TYR A 5 3.304 -1.086 -12.384 1.00 42.44 C ATOM 62 CE2 TYR A 5 2.145 0.915 -11.768 1.00 2.21 C ATOM 63 CZ TYR A 5 2.440 -0.058 -12.700 1.00 33.23 C ATOM 64 OH TYR A 5 1.868 -0.005 -13.950 1.00 54.21 O ATOM 0 H TYR A 5 2.221 -1.895 -8.062 1.00 3.42 H new ATOM 0 HA TYR A 5 5.097 -2.189 -8.716 1.00 61.40 H new ATOM 0 HB2 TYR A 5 3.653 0.406 -8.119 1.00 3.11 H new ATOM 0 HB3 TYR A 5 5.231 0.188 -8.850 1.00 3.11 H new ATOM 0 HD1 TYR A 5 4.551 -1.942 -10.885 1.00 24.53 H new ATOM 0 HD2 TYR A 5 2.490 1.621 -9.787 1.00 2.20 H new ATOM 0 HE1 TYR A 5 3.532 -1.847 -13.115 1.00 42.44 H new ATOM 0 HE2 TYR A 5 1.467 1.718 -12.017 1.00 2.21 H new ATOM 0 HH TYR A 5 1.284 0.780 -14.010 1.00 54.21 H new ATOM 74 N PRO A 6 5.056 -2.710 -6.167 1.00 32.05 N ATOM 75 CA PRO A 6 5.403 -2.809 -4.746 1.00 13.44 C ATOM 76 C PRO A 6 6.668 -2.030 -4.402 1.00 51.44 C ATOM 77 O PRO A 6 7.010 -1.869 -3.231 1.00 0.41 O ATOM 78 CB PRO A 6 5.626 -4.309 -4.538 1.00 55.32 C ATOM 79 CG PRO A 6 6.006 -4.825 -5.883 1.00 2.31 C ATOM 80 CD PRO A 6 5.253 -3.985 -6.877 1.00 43.41 C ATOM 0 HA PRO A 6 4.627 -2.387 -4.107 1.00 13.44 H new ATOM 0 HB2 PRO A 6 6.412 -4.495 -3.806 1.00 55.32 H new ATOM 0 HB3 PRO A 6 4.724 -4.796 -4.167 1.00 55.32 H new ATOM 0 HG2 PRO A 6 7.082 -4.747 -6.041 1.00 2.31 H new ATOM 0 HG3 PRO A 6 5.745 -5.878 -5.985 1.00 2.31 H new ATOM 0 HD2 PRO A 6 5.819 -3.848 -7.798 1.00 43.41 H new ATOM 0 HD3 PRO A 6 4.303 -4.443 -7.152 1.00 43.41 H new ATOM 88 N TRP A 7 7.358 -1.548 -5.430 1.00 74.52 N ATOM 89 CA TRP A 7 8.585 -0.785 -5.236 1.00 64.53 C ATOM 90 C TRP A 7 8.286 0.704 -5.108 1.00 42.14 C ATOM 91 O TRP A 7 9.147 1.488 -4.708 1.00 41.31 O ATOM 92 CB TRP A 7 9.549 -1.027 -6.399 1.00 41.33 C ATOM 93 CG TRP A 7 9.141 -0.332 -7.663 1.00 11.31 C ATOM 94 CD1 TRP A 7 9.390 0.968 -8.001 1.00 31.13 C ATOM 95 CD2 TRP A 7 8.410 -0.899 -8.755 1.00 72.33 C ATOM 96 NE1 TRP A 7 8.858 1.242 -9.237 1.00 54.45 N ATOM 97 CE2 TRP A 7 8.252 0.113 -9.722 1.00 10.32 C ATOM 98 CE3 TRP A 7 7.875 -2.165 -9.012 1.00 42.41 C ATOM 99 CZ2 TRP A 7 7.581 -0.102 -10.923 1.00 20.44 C ATOM 100 CZ3 TRP A 7 7.209 -2.377 -10.204 1.00 43.12 C ATOM 101 CH2 TRP A 7 7.068 -1.351 -11.148 1.00 15.33 C ATOM 0 H TRP A 7 7.088 -1.672 -6.406 1.00 74.52 H new ATOM 0 HA TRP A 7 9.051 -1.123 -4.310 1.00 64.53 H new ATOM 0 HB2 TRP A 7 10.545 -0.689 -6.112 1.00 41.33 H new ATOM 0 HB3 TRP A 7 9.618 -2.098 -6.588 1.00 41.33 H new ATOM 0 HD1 TRP A 7 9.926 1.676 -7.387 1.00 31.13 H new ATOM 0 HE1 TRP A 7 8.906 2.141 -9.717 1.00 54.45 H new ATOM 0 HE3 TRP A 7 7.980 -2.963 -8.292 1.00 42.41 H new ATOM 0 HZ2 TRP A 7 7.469 0.688 -11.651 1.00 20.44 H new ATOM 0 HZ3 TRP A 7 6.790 -3.350 -10.412 1.00 43.12 H new ATOM 0 HH2 TRP A 7 6.544 -1.550 -12.071 1.00 15.33 H new ATOM 112 N CYS A 8 7.061 1.089 -5.450 1.00 61.44 N ATOM 113 CA CYS A 8 6.648 2.485 -5.374 1.00 61.40 C ATOM 114 C CYS A 8 6.952 3.067 -3.997 1.00 0.32 C ATOM 115 O CYS A 8 6.936 4.284 -3.810 1.00 13.02 O ATOM 116 CB CYS A 8 5.154 2.613 -5.676 1.00 13.32 C ATOM 117 SG CYS A 8 4.071 2.000 -4.346 1.00 31.35 S ATOM 0 H CYS A 8 6.336 0.453 -5.783 1.00 61.44 H new ATOM 0 HA CYS A 8 7.212 3.047 -6.119 1.00 61.40 H new ATOM 0 HB2 CYS A 8 4.921 3.661 -5.866 1.00 13.32 H new ATOM 0 HB3 CYS A 8 4.931 2.066 -6.592 1.00 13.32 H new TER 122 CYS A 8