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+ 137:sc= 0.00811 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.041 1.301 -0.643 1.00 4.24 N ATOM 2 CA GLY A 1 0.508 0.238 -1.514 1.00 11.34 C ATOM 3 C GLY A 1 0.146 0.478 -2.966 1.00 31.01 C ATOM 4 O GLY A 1 -0.953 0.943 -3.271 1.00 62.32 O ATOM 0 H1 GLY A 1 -0.366 0.889 0.220 1.00 4.24 H new ATOM 0 H2 GLY A 1 0.839 1.918 -0.389 1.00 4.24 H new ATOM 0 H3 GLY A 1 -0.685 1.860 -1.136 1.00 4.24 H new ATOM 0 HA2 GLY A 1 1.590 0.147 -1.423 1.00 11.34 H new ATOM 0 HA3 GLY A 1 0.080 -0.710 -1.188 1.00 11.34 H new ATOM 8 N CYS A 2 1.072 0.162 -3.865 1.00 1.02 N ATOM 9 CA CYS A 2 0.847 0.347 -5.293 1.00 51.32 C ATOM 10 C CYS A 2 0.715 -0.998 -6.002 1.00 51.40 C ATOM 11 O CYS A 2 1.712 -1.655 -6.301 1.00 42.53 O ATOM 12 CB CYS A 2 1.992 1.152 -5.911 1.00 62.23 C ATOM 13 SG CYS A 2 2.443 2.646 -4.972 1.00 21.25 S ATOM 0 H CYS A 2 1.986 -0.224 -3.629 1.00 1.02 H new ATOM 0 HA CYS A 2 -0.085 0.898 -5.420 1.00 51.32 H new ATOM 0 HB2 CYS A 2 2.869 0.510 -5.995 1.00 62.23 H new ATOM 0 HB3 CYS A 2 1.712 1.443 -6.923 1.00 62.23 H new ATOM 18 N VAL A 3 -0.523 -1.401 -6.268 1.00 74.11 N ATOM 19 CA VAL A 3 -0.787 -2.666 -6.943 1.00 22.42 C ATOM 20 C VAL A 3 -0.078 -2.728 -8.291 1.00 73.13 C ATOM 21 O VAL A 3 -0.350 -1.894 -9.153 1.00 51.24 O ATOM 22 CB VAL A 3 -2.296 -2.884 -7.158 1.00 33.20 C ATOM 23 CG1 VAL A 3 -2.974 -3.256 -5.848 1.00 55.51 C ATOM 24 CG2 VAL A 3 -2.932 -1.642 -7.764 1.00 33.12 C ATOM 0 H VAL A 3 -1.359 -0.870 -6.026 1.00 74.11 H new ATOM 0 HA VAL A 3 -0.403 -3.455 -6.297 1.00 22.42 H new ATOM 0 HB VAL A 3 -2.431 -3.710 -7.856 1.00 33.20 H new ATOM 0 HG11 VAL A 3 -4.040 -3.406 -6.020 1.00 55.51 H new ATOM 0 HG12 VAL A 3 -2.536 -4.176 -5.460 1.00 55.51 H new ATOM 0 HG13 VAL A 3 -2.833 -2.453 -5.124 1.00 55.51 H new ATOM 0 HG21 VAL A 3 -3.999 -1.813 -7.909 1.00 33.12 H new ATOM 0 HG22 VAL A 3 -2.789 -0.795 -7.093 1.00 33.12 H new ATOM 0 HG23 VAL A 3 -2.465 -1.426 -8.725 1.00 33.12 H new HETATM 34 N DLE A 4 0.805 -3.704 -8.443 1.00 72.04 N HETATM 35 CA DLE A 4 1.540 -3.861 -9.687 1.00 2.23 C HETATM 36 CB DLE A 4 1.524 -5.323 -10.138 1.00 51.42 C HETATM 37 CG DLE A 4 2.058 -6.342 -9.130 1.00 10.00 C HETATM 38 CD1 DLE A 4 2.892 -7.418 -9.828 1.00 30.12 C HETATM 39 CD2 DLE A 4 0.920 -6.945 -8.304 1.00 54.34 C HETATM 40 C DLE A 4 2.948 -3.285 -9.518 1.00 34.02 C HETATM 41 O DLE A 4 3.919 -3.751 -10.114 1.00 3.15 O HETATM 0 HD23 DLE A 4 0.406 -6.153 -7.760 1.00 54.34 H new HETATM 0 HD22 DLE A 4 0.215 -7.446 -8.967 1.00 54.34 H new HETATM 0 HD21 DLE A 4 1.327 -7.666 -7.595 1.00 54.34 H new HETATM 0 HD13 DLE A 4 2.274 -7.940 -10.559 1.00 30.12 H new HETATM 0 HD12 DLE A 4 3.737 -6.952 -10.334 1.00 30.12 H new HETATM 0 HD11 DLE A 4 3.260 -8.130 -9.089 1.00 30.12 H new HETATM 0 HG DLE A 4 2.719 -5.822 -8.436 1.00 10.00 H new HETATM 0 HB3 DLE A 4 0.499 -5.594 -10.390 1.00 51.42 H new HETATM 0 HB2 DLE A 4 2.109 -5.406 -11.054 1.00 51.42 H new HETATM 0 HA DLE A 4 1.059 -3.299 -10.488 1.00 2.23 H new HETATM 0 H DLE A 4 0.370 -4.514 -8.002 1.00 72.04 H new ATOM 53 N TYR A 5 3.036 -2.253 -8.686 1.00 20.31 N ATOM 54 CA TYR A 5 4.308 -1.592 -8.421 1.00 22.35 C ATOM 55 C TYR A 5 4.748 -1.816 -6.977 1.00 31.41 C ATOM 56 O TYR A 5 4.639 -0.935 -6.124 1.00 21.53 O ATOM 57 CB TYR A 5 4.197 -0.093 -8.705 1.00 22.43 C ATOM 58 CG TYR A 5 3.449 0.228 -9.979 1.00 22.41 C ATOM 59 CD1 TYR A 5 3.636 -0.531 -11.128 1.00 30.34 C ATOM 60 CD2 TYR A 5 2.555 1.289 -10.034 1.00 14.44 C ATOM 61 CE1 TYR A 5 2.955 -0.241 -12.294 1.00 22.00 C ATOM 62 CE2 TYR A 5 1.868 1.586 -11.195 1.00 43.13 C ATOM 63 CZ TYR A 5 2.072 0.818 -12.323 1.00 4.41 C ATOM 64 OH TYR A 5 1.391 1.110 -13.482 1.00 63.15 O ATOM 0 H TYR A 5 2.242 -1.856 -8.184 1.00 20.31 H new ATOM 0 HA TYR A 5 5.058 -2.026 -9.082 1.00 22.35 H new ATOM 0 HB2 TYR A 5 3.695 0.391 -7.867 1.00 22.43 H new ATOM 0 HB3 TYR A 5 5.199 0.332 -8.765 1.00 22.43 H new ATOM 0 HD1 TYR A 5 4.326 -1.362 -11.109 1.00 30.34 H new ATOM 0 HD2 TYR A 5 2.394 1.893 -9.153 1.00 14.44 H new ATOM 0 HE1 TYR A 5 3.113 -0.840 -13.178 1.00 22.00 H new ATOM 0 HE2 TYR A 5 1.175 2.414 -11.220 1.00 43.13 H new ATOM 0 HH TYR A 5 0.809 1.884 -13.333 1.00 63.15 H new ATOM 74 N PRO A 6 5.258 -3.025 -6.696 1.00 10.33 N ATOM 75 CA PRO A 6 5.726 -3.394 -5.357 1.00 21.23 C ATOM 76 C PRO A 6 7.001 -2.656 -4.964 1.00 64.22 C ATOM 77 O PRO A 6 7.439 -2.721 -3.815 1.00 73.53 O ATOM 78 CB PRO A 6 5.993 -4.897 -5.476 1.00 40.34 C ATOM 79 CG PRO A 6 6.267 -5.119 -6.924 1.00 3.43 C ATOM 80 CD PRO A 6 5.417 -4.123 -7.664 1.00 5.14 C ATOM 0 HA PRO A 6 5.000 -3.136 -4.586 1.00 21.23 H new ATOM 0 HB2 PRO A 6 6.841 -5.198 -4.862 1.00 40.34 H new ATOM 0 HB3 PRO A 6 5.135 -5.479 -5.142 1.00 40.34 H new ATOM 0 HG2 PRO A 6 7.324 -4.973 -7.148 1.00 3.43 H new ATOM 0 HG3 PRO A 6 6.017 -6.139 -7.217 1.00 3.43 H new ATOM 0 HD2 PRO A 6 5.901 -3.784 -8.580 1.00 5.14 H new ATOM 0 HD3 PRO A 6 4.455 -4.549 -7.950 1.00 5.14 H new ATOM 88 N TRP A 7 7.593 -1.955 -5.925 1.00 33.04 N ATOM 89 CA TRP A 7 8.818 -1.204 -5.678 1.00 45.02 C ATOM 90 C TRP A 7 8.504 0.217 -5.223 1.00 62.12 C ATOM 91 O TRP A 7 9.409 1.013 -4.970 1.00 60.12 O ATOM 92 CB TRP A 7 9.682 -1.169 -6.940 1.00 61.31 C ATOM 93 CG TRP A 7 9.141 -0.265 -8.006 1.00 10.24 C ATOM 94 CD1 TRP A 7 9.312 1.087 -8.098 1.00 10.14 C ATOM 95 CD2 TRP A 7 8.340 -0.647 -9.129 1.00 32.22 C ATOM 96 NE1 TRP A 7 8.665 1.568 -9.210 1.00 42.04 N ATOM 97 CE2 TRP A 7 8.062 0.524 -9.860 1.00 51.04 C ATOM 98 CE3 TRP A 7 7.832 -1.865 -9.589 1.00 32.01 C ATOM 99 CZ2 TRP A 7 7.298 0.511 -11.024 1.00 62.45 C ATOM 100 CZ3 TRP A 7 7.074 -1.877 -10.744 1.00 52.42 C ATOM 101 CH2 TRP A 7 6.813 -0.696 -11.452 1.00 4.41 C ATOM 0 H TRP A 7 7.245 -1.891 -6.882 1.00 33.04 H new ATOM 0 HA TRP A 7 9.368 -1.707 -4.883 1.00 45.02 H new ATOM 0 HB2 TRP A 7 10.688 -0.844 -6.674 1.00 61.31 H new ATOM 0 HB3 TRP A 7 9.769 -2.179 -7.340 1.00 61.31 H new ATOM 0 HD1 TRP A 7 9.873 1.689 -7.399 1.00 10.14 H new ATOM 0 HE1 TRP A 7 8.638 2.544 -9.504 1.00 42.04 H new ATOM 0 HE3 TRP A 7 8.029 -2.781 -9.051 1.00 32.01 H new ATOM 0 HZ2 TRP A 7 7.095 1.421 -11.570 1.00 62.45 H new ATOM 0 HZ3 TRP A 7 6.676 -2.813 -11.108 1.00 52.42 H new ATOM 0 HH2 TRP A 7 6.218 -0.739 -12.352 1.00 4.41 H new ATOM 112 N CYS A 8 7.217 0.530 -5.121 1.00 32.44 N ATOM 113 CA CYS A 8 6.783 1.855 -4.696 1.00 53.01 C ATOM 114 C CYS A 8 7.466 2.260 -3.393 1.00 65.04 C ATOM 115 O CYS A 8 8.105 1.439 -2.735 1.00 64.23 O ATOM 116 CB CYS A 8 5.263 1.884 -4.518 1.00 44.31 C ATOM 117 SG CYS A 8 4.404 3.023 -5.651 1.00 71.20 S ATOM 0 H CYS A 8 6.456 -0.117 -5.327 1.00 32.44 H new ATOM 0 HA CYS A 8 7.066 2.568 -5.471 1.00 53.01 H new ATOM 0 HB2 CYS A 8 4.871 0.878 -4.665 1.00 44.31 H new ATOM 0 HB3 CYS A 8 5.033 2.168 -3.491 1.00 44.31 H new TER 122 CYS A 8