USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.095 -0.677 -0.881 1.00 4.44 N ATOM 2 CA GLY A 1 0.508 0.546 -1.545 1.00 65.54 C ATOM 3 C GLY A 1 0.139 0.559 -3.016 1.00 25.05 C ATOM 4 O GLY A 1 -1.040 0.599 -3.367 1.00 40.21 O ATOM 0 H1 GLY A 1 0.369 -0.638 0.121 1.00 4.44 H new ATOM 0 H2 GLY A 1 -0.937 -0.780 -0.954 1.00 4.44 H new ATOM 0 H3 GLY A 1 0.557 -1.491 -1.334 1.00 4.44 H new ATOM 0 HA2 GLY A 1 0.045 1.399 -1.050 1.00 65.54 H new ATOM 0 HA3 GLY A 1 1.587 0.665 -1.443 1.00 65.54 H new ATOM 8 N CYS A 2 1.150 0.527 -3.878 1.00 20.12 N ATOM 9 CA CYS A 2 0.927 0.538 -5.319 1.00 22.25 C ATOM 10 C CYS A 2 0.811 -0.883 -5.862 1.00 35.53 C ATOM 11 O CYS A 2 1.815 -1.563 -6.075 1.00 51.41 O ATOM 12 CB CYS A 2 2.066 1.274 -6.026 1.00 44.13 C ATOM 13 SG CYS A 2 2.500 2.874 -5.271 1.00 51.22 S ATOM 0 H CYS A 2 2.132 0.493 -3.604 1.00 20.12 H new ATOM 0 HA CYS A 2 -0.010 1.060 -5.513 1.00 22.25 H new ATOM 0 HB2 CYS A 2 2.949 0.635 -6.031 1.00 44.13 H new ATOM 0 HB3 CYS A 2 1.787 1.439 -7.067 1.00 44.13 H new ATOM 18 N VAL A 3 -0.423 -1.327 -6.083 1.00 42.04 N ATOM 19 CA VAL A 3 -0.672 -2.666 -6.603 1.00 22.41 C ATOM 20 C VAL A 3 0.045 -2.883 -7.931 1.00 3.13 C ATOM 21 O VAL A 3 -0.228 -2.160 -8.888 1.00 33.51 O ATOM 22 CB VAL A 3 -2.178 -2.922 -6.798 1.00 11.22 C ATOM 23 CG1 VAL A 3 -2.861 -3.140 -5.456 1.00 40.32 C ATOM 24 CG2 VAL A 3 -2.821 -1.767 -7.551 1.00 42.10 C ATOM 0 H VAL A 3 -1.265 -0.779 -5.910 1.00 42.04 H new ATOM 0 HA VAL A 3 -0.284 -3.368 -5.865 1.00 22.41 H new ATOM 0 HB VAL A 3 -2.301 -3.827 -7.393 1.00 11.22 H new ATOM 0 HG11 VAL A 3 -3.924 -3.319 -5.614 1.00 40.32 H new ATOM 0 HG12 VAL A 3 -2.418 -4.002 -4.958 1.00 40.32 H new ATOM 0 HG13 VAL A 3 -2.731 -2.255 -4.833 1.00 40.32 H new ATOM 0 HG21 VAL A 3 -3.885 -1.964 -7.680 1.00 42.10 H new ATOM 0 HG22 VAL A 3 -2.689 -0.845 -6.985 1.00 42.10 H new ATOM 0 HG23 VAL A 3 -2.350 -1.663 -8.529 1.00 42.10 H new HETATM 34 N DLE A 4 0.937 -3.862 -7.960 1.00 64.13 N HETATM 35 CA DLE A 4 1.681 -4.160 -9.172 1.00 64.22 C HETATM 36 CB DLE A 4 1.680 -5.666 -9.445 1.00 42.40 C HETATM 37 CG DLE A 4 0.774 -6.140 -10.583 1.00 32.54 C HETATM 38 CD1 DLE A 4 0.424 -7.621 -10.423 1.00 35.22 C HETATM 39 CD2 DLE A 4 1.403 -5.844 -11.945 1.00 62.13 C HETATM 40 C DLE A 4 3.083 -3.555 -9.067 1.00 32.41 C HETATM 41 O DLE A 4 4.062 -4.081 -9.597 1.00 1.21 O HETATM 0 HD23 DLE A 4 1.560 -4.770 -12.048 1.00 62.13 H new HETATM 0 HD22 DLE A 4 2.360 -6.359 -12.023 1.00 62.13 H new HETATM 0 HD21 DLE A 4 0.738 -6.191 -12.736 1.00 62.13 H new HETATM 0 HD13 DLE A 4 1.338 -8.214 -10.434 1.00 35.22 H new HETATM 0 HD12 DLE A 4 -0.095 -7.772 -9.477 1.00 35.22 H new HETATM 0 HD11 DLE A 4 -0.221 -7.933 -11.244 1.00 35.22 H new HETATM 0 HG DLE A 4 -0.160 -5.580 -10.532 1.00 32.54 H new HETATM 0 HB3 DLE A 4 2.701 -5.976 -9.667 1.00 42.40 H new HETATM 0 HB2 DLE A 4 1.382 -6.181 -8.531 1.00 42.40 H new HETATM 0 HA DLE A 4 1.200 -3.702 -10.036 1.00 64.22 H new HETATM 0 H DLE A 4 0.506 -4.618 -7.427 1.00 64.13 H new ATOM 53 N TYR A 5 3.157 -2.430 -8.365 1.00 43.02 N ATOM 54 CA TYR A 5 4.422 -1.730 -8.175 1.00 62.20 C ATOM 55 C TYR A 5 4.855 -1.774 -6.713 1.00 32.43 C ATOM 56 O TYR A 5 4.733 -0.798 -5.973 1.00 21.04 O ATOM 57 CB TYR A 5 4.300 -0.278 -8.639 1.00 3.43 C ATOM 58 CG TYR A 5 3.557 -0.120 -9.946 1.00 1.41 C ATOM 59 CD1 TYR A 5 3.758 -1.010 -10.994 1.00 1.13 C ATOM 60 CD2 TYR A 5 2.655 0.920 -10.134 1.00 12.02 C ATOM 61 CE1 TYR A 5 3.082 -0.869 -12.190 1.00 70.22 C ATOM 62 CE2 TYR A 5 1.973 1.068 -11.326 1.00 62.52 C ATOM 63 CZ TYR A 5 2.190 0.171 -12.351 1.00 63.34 C ATOM 64 OH TYR A 5 1.514 0.315 -13.541 1.00 42.02 O ATOM 0 H TYR A 5 2.356 -1.983 -7.918 1.00 43.02 H new ATOM 0 HA TYR A 5 5.180 -2.234 -8.775 1.00 62.20 H new ATOM 0 HB2 TYR A 5 3.789 0.299 -7.868 1.00 3.43 H new ATOM 0 HB3 TYR A 5 5.299 0.146 -8.745 1.00 3.43 H new ATOM 0 HD1 TYR A 5 4.455 -1.826 -10.871 1.00 1.13 H new ATOM 0 HD2 TYR A 5 2.484 1.625 -9.334 1.00 12.02 H new ATOM 0 HE1 TYR A 5 3.251 -1.569 -12.995 1.00 70.22 H new ATOM 0 HE2 TYR A 5 1.274 1.881 -11.455 1.00 62.52 H new ATOM 0 HH TYR A 5 0.924 1.096 -13.490 1.00 42.02 H new ATOM 74 N PRO A 6 5.373 -2.935 -6.285 1.00 64.11 N ATOM 75 CA PRO A 6 5.836 -3.136 -4.909 1.00 24.12 C ATOM 76 C PRO A 6 7.103 -2.344 -4.602 1.00 31.33 C ATOM 77 O PRO A 6 7.533 -2.266 -3.451 1.00 65.32 O ATOM 78 CB PRO A 6 6.117 -4.639 -4.845 1.00 31.51 C ATOM 79 CG PRO A 6 6.402 -5.032 -6.253 1.00 41.24 C ATOM 80 CD PRO A 6 5.548 -4.141 -7.113 1.00 4.45 C ATOM 0 HA PRO A 6 5.103 -2.794 -4.179 1.00 24.12 H new ATOM 0 HB2 PRO A 6 6.964 -4.856 -4.194 1.00 31.51 H new ATOM 0 HB3 PRO A 6 5.262 -5.185 -4.447 1.00 31.51 H new ATOM 0 HG2 PRO A 6 7.459 -4.904 -6.487 1.00 41.24 H new ATOM 0 HG3 PRO A 6 6.163 -6.082 -6.421 1.00 41.24 H new ATOM 0 HD2 PRO A 6 6.035 -3.911 -8.061 1.00 4.45 H new ATOM 0 HD3 PRO A 6 4.592 -4.608 -7.351 1.00 4.45 H new ATOM 88 N TRP A 7 7.694 -1.759 -5.637 1.00 1.33 N ATOM 89 CA TRP A 7 8.912 -0.972 -5.476 1.00 72.14 C ATOM 90 C TRP A 7 8.583 0.490 -5.198 1.00 55.30 C ATOM 91 O TRP A 7 9.479 1.319 -5.039 1.00 11.45 O ATOM 92 CB TRP A 7 9.783 -1.082 -6.729 1.00 20.12 C ATOM 93 CG TRP A 7 9.241 -0.318 -7.898 1.00 50.55 C ATOM 94 CD1 TRP A 7 9.401 1.015 -8.152 1.00 20.21 C ATOM 95 CD2 TRP A 7 8.450 -0.840 -8.972 1.00 1.05 C ATOM 96 NE1 TRP A 7 8.757 1.352 -9.318 1.00 42.21 N ATOM 97 CE2 TRP A 7 8.167 0.232 -9.841 1.00 30.05 C ATOM 98 CE3 TRP A 7 7.955 -2.109 -9.284 1.00 45.01 C ATOM 99 CZ2 TRP A 7 7.411 0.071 -10.998 1.00 52.25 C ATOM 100 CZ3 TRP A 7 7.205 -2.267 -10.434 1.00 11.35 C ATOM 101 CH2 TRP A 7 6.939 -1.182 -11.280 1.00 30.11 C ATOM 0 H TRP A 7 7.351 -1.814 -6.596 1.00 1.33 H new ATOM 0 HA TRP A 7 9.462 -1.369 -4.623 1.00 72.14 H new ATOM 0 HB2 TRP A 7 10.785 -0.719 -6.499 1.00 20.12 H new ATOM 0 HB3 TRP A 7 9.880 -2.132 -7.004 1.00 20.12 H new ATOM 0 HD1 TRP A 7 9.953 1.703 -7.528 1.00 20.21 H new ATOM 0 HE1 TRP A 7 8.724 2.285 -9.728 1.00 42.21 H new ATOM 0 HE3 TRP A 7 8.155 -2.951 -8.638 1.00 45.01 H new ATOM 0 HZ2 TRP A 7 7.204 0.906 -11.651 1.00 52.25 H new ATOM 0 HZ3 TRP A 7 6.817 -3.243 -10.685 1.00 11.35 H new ATOM 0 HH2 TRP A 7 6.350 -1.338 -12.172 1.00 30.11 H new ATOM 112 N CYS A 8 7.292 0.801 -5.140 1.00 51.15 N ATOM 113 CA CYS A 8 6.844 2.164 -4.881 1.00 51.14 C ATOM 114 C CYS A 8 7.516 2.730 -3.634 1.00 22.33 C ATOM 115 O CYS A 8 7.366 3.910 -3.317 1.00 33.21 O ATOM 116 CB CYS A 8 5.323 2.201 -4.716 1.00 24.43 C ATOM 117 SG CYS A 8 4.460 3.180 -5.986 1.00 3.41 S ATOM 0 H CYS A 8 6.538 0.127 -5.269 1.00 51.15 H new ATOM 0 HA CYS A 8 7.125 2.780 -5.735 1.00 51.14 H new ATOM 0 HB2 CYS A 8 4.941 1.180 -4.738 1.00 24.43 H new ATOM 0 HB3 CYS A 8 5.085 2.609 -3.734 1.00 24.43 H new TER 122 CYS A 8