USER MOD reduce.3.24.130724 H: found=0, std=0, add=30, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 30 hydrogens (0 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 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- 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 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 ATOM 0 HG CYS A 8 3.124 2.976 -5.426 1.00 71.20 H new