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 3.157 -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 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 ATOM 0 HG CYS A 8 3.180 3.149 -5.762 1.00 3.41 H new