USER MOD reduce.3.24.130724 H: found=0, std=0, add=41, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 43 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 ----------------------------------------------------------------- ATOM 8 N CYS A 2 4.350 0.281 -2.069 1.00 53.22 N ATOM 9 CA CYS A 2 5.784 0.539 -2.016 1.00 55.22 C ATOM 10 C CYS A 2 6.155 1.729 -2.897 1.00 61.30 C ATOM 11 O CYS A 2 6.688 1.560 -3.994 1.00 53.31 O ATOM 12 CB CYS A 2 6.563 -0.701 -2.459 1.00 53.42 C ATOM 13 SG CYS A 2 6.972 -1.846 -1.103 1.00 14.12 S ATOM 0 HA CYS A 2 6.048 0.776 -0.985 1.00 55.22 H new ATOM 0 HB2 CYS A 2 5.979 -1.236 -3.208 1.00 53.42 H new ATOM 0 HB3 CYS A 2 7.487 -0.383 -2.943 1.00 53.42 H new ATOM 18 N VAL A 3 5.870 2.932 -2.408 1.00 64.34 N ATOM 19 CA VAL A 3 6.175 4.150 -3.149 1.00 65.35 C ATOM 20 C VAL A 3 7.637 4.179 -3.581 1.00 63.31 C ATOM 21 O VAL A 3 8.519 4.136 -2.725 1.00 3.53 O ATOM 22 CB VAL A 3 5.874 5.407 -2.312 1.00 73.40 C ATOM 23 CG1 VAL A 3 4.373 5.581 -2.132 1.00 25.02 C ATOM 24 CG2 VAL A 3 6.575 5.330 -0.965 1.00 25.45 C ATOM 0 H VAL A 3 5.428 3.089 -1.502 1.00 64.34 H new ATOM 0 HA VAL A 3 5.537 4.150 -4.033 1.00 65.35 H new ATOM 0 HB VAL A 3 6.256 6.278 -2.845 1.00 73.40 H new ATOM 0 HG11 VAL A 3 4.179 6.474 -1.538 1.00 25.02 H new ATOM 0 HG12 VAL A 3 3.899 5.684 -3.108 1.00 25.02 H new ATOM 0 HG13 VAL A 3 3.964 4.709 -1.621 1.00 25.02 H new ATOM 0 HG21 VAL A 3 6.351 6.226 -0.387 1.00 25.45 H new ATOM 0 HG22 VAL A 3 6.225 4.452 -0.423 1.00 25.45 H new ATOM 0 HG23 VAL A 3 7.652 5.257 -1.119 1.00 25.45 H new ATOM 53 N TYR A 5 9.154 1.886 -5.154 1.00 62.33 N ATOM 54 CA TYR A 5 9.441 0.496 -5.488 1.00 74.41 C ATOM 55 C TYR A 5 8.170 -0.237 -5.907 1.00 73.02 C ATOM 56 O TYR A 5 7.571 -0.986 -5.135 1.00 72.12 O ATOM 57 CB TYR A 5 10.083 -0.215 -4.296 1.00 34.35 C ATOM 58 CG TYR A 5 10.930 0.693 -3.434 1.00 11.15 C ATOM 59 CD1 TYR A 5 12.258 0.948 -3.754 1.00 72.34 C ATOM 60 CD2 TYR A 5 10.403 1.296 -2.298 1.00 24.01 C ATOM 61 CE1 TYR A 5 13.036 1.776 -2.970 1.00 1.45 C ATOM 62 CE2 TYR A 5 11.174 2.127 -1.508 1.00 52.21 C ATOM 63 CZ TYR A 5 12.489 2.364 -1.848 1.00 5.12 C ATOM 64 OH TYR A 5 13.261 3.190 -1.063 1.00 14.42 O ATOM 0 HA TYR A 5 10.138 0.487 -6.326 1.00 74.41 H new ATOM 0 HB2 TYR A 5 9.299 -0.657 -3.682 1.00 34.35 H new ATOM 0 HB3 TYR A 5 10.701 -1.035 -4.662 1.00 34.35 H new ATOM 0 HD1 TYR A 5 12.689 0.490 -4.632 1.00 72.34 H new ATOM 0 HD2 TYR A 5 9.374 1.112 -2.028 1.00 24.01 H new ATOM 0 HE1 TYR A 5 14.067 1.962 -3.233 1.00 1.45 H new ATOM 0 HE2 TYR A 5 10.749 2.588 -0.629 1.00 52.21 H new ATOM 0 HH TYR A 5 12.725 3.523 -0.313 1.00 14.42 H new ATOM 74 N PRO A 6 7.747 -0.017 -7.161 1.00 44.11 N ATOM 75 CA PRO A 6 6.545 -0.647 -7.713 1.00 73.14 C ATOM 76 C PRO A 6 6.724 -2.145 -7.932 1.00 72.54 C ATOM 77 O PRO A 6 5.776 -2.848 -8.283 1.00 61.42 O ATOM 78 CB PRO A 6 6.352 0.070 -9.052 1.00 74.32 C ATOM 79 CG PRO A 6 7.713 0.542 -9.429 1.00 3.44 C ATOM 80 CD PRO A 6 8.412 0.864 -8.136 1.00 70.34 C ATOM 0 HA PRO A 6 5.693 -0.558 -7.039 1.00 73.14 H new ATOM 0 HB2 PRO A 6 5.943 -0.603 -9.806 1.00 74.32 H new ATOM 0 HB3 PRO A 6 5.656 0.904 -8.958 1.00 74.32 H new ATOM 0 HG2 PRO A 6 8.253 -0.226 -9.984 1.00 3.44 H new ATOM 0 HG3 PRO A 6 7.657 1.420 -10.072 1.00 3.44 H new ATOM 0 HD2 PRO A 6 9.481 0.662 -8.196 1.00 70.34 H new ATOM 0 HD3 PRO A 6 8.300 1.915 -7.870 1.00 70.34 H new ATOM 88 N TRP A 7 7.943 -2.627 -7.723 1.00 24.40 N ATOM 89 CA TRP A 7 8.246 -4.044 -7.897 1.00 52.54 C ATOM 90 C TRP A 7 8.156 -4.787 -6.569 1.00 55.03 C ATOM 91 O TRP A 7 8.866 -5.768 -6.346 1.00 1.52 O ATOM 92 CB TRP A 7 9.641 -4.218 -8.500 1.00 11.22 C ATOM 93 CG TRP A 7 10.718 -3.540 -7.709 1.00 4.23 C ATOM 94 CD1 TRP A 7 11.332 -4.015 -6.585 1.00 11.53 C ATOM 95 CD2 TRP A 7 11.307 -2.264 -7.981 1.00 45.32 C ATOM 96 NE1 TRP A 7 12.267 -3.110 -6.142 1.00 60.21 N ATOM 97 CE2 TRP A 7 12.272 -2.028 -6.982 1.00 21.20 C ATOM 98 CE3 TRP A 7 11.116 -1.298 -8.973 1.00 72.10 C ATOM 99 CZ2 TRP A 7 13.039 -0.867 -6.948 1.00 25.05 C ATOM 100 CZ3 TRP A 7 11.878 -0.146 -8.937 1.00 60.02 C ATOM 101 CH2 TRP A 7 12.831 0.061 -7.931 1.00 13.41 C ATOM 0 H TRP A 7 8.738 -2.058 -7.433 1.00 24.40 H new ATOM 0 HA TRP A 7 7.508 -4.467 -8.579 1.00 52.54 H new ATOM 0 HB2 TRP A 7 9.868 -5.282 -8.572 1.00 11.22 H new ATOM 0 HB3 TRP A 7 9.642 -3.822 -9.516 1.00 11.22 H new ATOM 0 HD1 TRP A 7 11.115 -4.962 -6.114 1.00 11.53 H new ATOM 0 HE1 TRP A 7 12.861 -3.225 -5.321 1.00 60.21 H new ATOM 0 HE3 TRP A 7 10.386 -1.449 -9.754 1.00 72.10 H new ATOM 0 HZ2 TRP A 7 13.773 -0.705 -6.172 1.00 25.05 H new ATOM 0 HZ3 TRP A 7 11.737 0.608 -9.697 1.00 60.02 H new ATOM 0 HH2 TRP A 7 13.413 0.971 -7.932 1.00 13.41 H new ATOM 112 N CYS A 8 7.278 -4.315 -5.690 1.00 73.14 N ATOM 113 CA CYS A 8 7.094 -4.935 -4.384 1.00 24.03 C ATOM 114 C CYS A 8 6.050 -6.046 -4.450 1.00 41.32 C ATOM 115 O CYS A 8 4.951 -5.847 -4.968 1.00 11.12 O ATOM 116 CB CYS A 8 6.674 -3.886 -3.353 1.00 1.34 C ATOM 117 SG CYS A 8 8.068 -3.091 -2.490 1.00 51.42 S ATOM 0 H CYS A 8 6.682 -3.504 -5.859 1.00 73.14 H new ATOM 0 HA CYS A 8 8.045 -5.373 -4.081 1.00 24.03 H new ATOM 0 HB2 CYS A 8 6.084 -3.117 -3.852 1.00 1.34 H new ATOM 0 HB3 CYS A 8 6.025 -4.357 -2.615 1.00 1.34 H new