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 4.321 0.177 -2.119 1.00 24.23 N ATOM 9 CA CYS A 2 5.750 0.463 -2.058 1.00 34.24 C ATOM 10 C CYS A 2 6.100 1.672 -2.921 1.00 33.35 C ATOM 11 O CYS A 2 6.563 1.527 -4.052 1.00 4.42 O ATOM 12 CB CYS A 2 6.555 -0.755 -2.516 1.00 11.24 C ATOM 13 SG CYS A 2 6.985 -1.909 -1.174 1.00 30.43 S ATOM 0 HA CYS A 2 6.006 0.691 -1.023 1.00 34.24 H new ATOM 0 HB2 CYS A 2 5.983 -1.292 -3.273 1.00 11.24 H new ATOM 0 HB3 CYS A 2 7.473 -0.412 -2.994 1.00 11.24 H new ATOM 18 N VAL A 3 5.875 2.864 -2.378 1.00 55.20 N ATOM 19 CA VAL A 3 6.167 4.099 -3.097 1.00 20.43 C ATOM 20 C VAL A 3 7.626 4.146 -3.537 1.00 31.23 C ATOM 21 O VAL A 3 8.513 4.112 -2.686 1.00 23.53 O ATOM 22 CB VAL A 3 5.863 5.337 -2.233 1.00 34.35 C ATOM 23 CG1 VAL A 3 4.361 5.532 -2.089 1.00 71.02 C ATOM 24 CG2 VAL A 3 6.525 5.210 -0.869 1.00 13.02 C ATOM 0 H VAL A 3 5.492 3.001 -1.443 1.00 55.20 H new ATOM 0 HA VAL A 3 5.524 4.113 -3.977 1.00 20.43 H new ATOM 0 HB VAL A 3 6.273 6.216 -2.731 1.00 34.35 H new ATOM 0 HG11 VAL A 3 4.165 6.411 -1.475 1.00 71.02 H new ATOM 0 HG12 VAL A 3 3.916 5.671 -3.074 1.00 71.02 H new ATOM 0 HG13 VAL A 3 3.924 4.654 -1.614 1.00 71.02 H new ATOM 0 HG21 VAL A 3 6.300 6.093 -0.272 1.00 13.02 H new ATOM 0 HG22 VAL A 3 6.146 4.323 -0.362 1.00 13.02 H new ATOM 0 HG23 VAL A 3 7.604 5.123 -0.995 1.00 13.02 H new ATOM 53 N TYR A 5 9.137 1.872 -5.157 1.00 25.12 N ATOM 54 CA TYR A 5 9.431 0.488 -5.510 1.00 53.14 C ATOM 55 C TYR A 5 8.165 -0.243 -5.947 1.00 53.42 C ATOM 56 O TYR A 5 7.564 -1.005 -5.190 1.00 22.04 O ATOM 57 CB TYR A 5 10.069 -0.239 -4.326 1.00 5.32 C ATOM 58 CG TYR A 5 10.907 0.660 -3.444 1.00 61.13 C ATOM 59 CD1 TYR A 5 12.236 0.924 -3.752 1.00 2.21 C ATOM 60 CD2 TYR A 5 10.370 1.244 -2.304 1.00 22.44 C ATOM 61 CE1 TYR A 5 13.006 1.744 -2.949 1.00 53.01 C ATOM 62 CE2 TYR A 5 11.132 2.066 -1.496 1.00 32.20 C ATOM 63 CZ TYR A 5 12.449 2.313 -1.823 1.00 31.23 C ATOM 64 OH TYR A 5 13.211 3.130 -1.020 1.00 2.11 O ATOM 0 HA TYR A 5 10.133 0.494 -6.344 1.00 53.14 H new ATOM 0 HB2 TYR A 5 9.283 -0.695 -3.724 1.00 5.32 H new ATOM 0 HB3 TYR A 5 10.693 -1.050 -4.702 1.00 5.32 H new ATOM 0 HD1 TYR A 5 12.675 0.481 -4.634 1.00 2.21 H new ATOM 0 HD2 TYR A 5 9.339 1.052 -2.045 1.00 22.44 H new ATOM 0 HE1 TYR A 5 14.038 1.938 -3.202 1.00 53.01 H new ATOM 0 HE2 TYR A 5 10.699 2.513 -0.613 1.00 32.20 H new ATOM 0 HH TYR A 5 12.668 3.450 -0.269 1.00 2.11 H new ATOM 74 N PRO A 6 7.748 -0.005 -7.200 1.00 64.50 N ATOM 75 CA PRO A 6 6.551 -0.632 -7.768 1.00 52.41 C ATOM 76 C PRO A 6 6.736 -2.126 -8.008 1.00 44.01 C ATOM 77 O PRO A 6 5.793 -2.827 -8.372 1.00 74.35 O ATOM 78 CB PRO A 6 6.363 0.104 -9.097 1.00 55.12 C ATOM 79 CG PRO A 6 7.725 0.587 -9.459 1.00 74.12 C ATOM 80 CD PRO A 6 8.415 0.892 -8.159 1.00 21.33 C ATOM 0 HA PRO A 6 5.695 -0.557 -7.098 1.00 52.41 H new ATOM 0 HB2 PRO A 6 5.962 -0.559 -9.863 1.00 55.12 H new ATOM 0 HB3 PRO A 6 5.663 0.933 -8.995 1.00 55.12 H new ATOM 0 HG2 PRO A 6 8.271 -0.170 -10.022 1.00 74.12 H new ATOM 0 HG3 PRO A 6 7.670 1.475 -10.089 1.00 74.12 H new ATOM 0 HD2 PRO A 6 9.485 0.695 -8.216 1.00 21.33 H new ATOM 0 HD3 PRO A 6 8.298 1.939 -7.878 1.00 21.33 H new ATOM 88 N TRP A 7 7.957 -2.606 -7.801 1.00 60.32 N ATOM 89 CA TRP A 7 8.265 -4.019 -7.995 1.00 44.30 C ATOM 90 C TRP A 7 8.176 -4.781 -6.678 1.00 34.23 C ATOM 91 O TRP A 7 8.890 -5.762 -6.466 1.00 41.54 O ATOM 92 CB TRP A 7 9.662 -4.179 -8.597 1.00 43.11 C ATOM 93 CG TRP A 7 10.738 -3.523 -7.785 1.00 71.20 C ATOM 94 CD1 TRP A 7 11.341 -4.024 -6.667 1.00 12.04 C ATOM 95 CD2 TRP A 7 11.336 -2.245 -8.028 1.00 21.33 C ATOM 96 NE1 TRP A 7 12.278 -3.134 -6.199 1.00 72.23 N ATOM 97 CE2 TRP A 7 12.295 -2.036 -7.017 1.00 51.51 C ATOM 98 CE3 TRP A 7 11.157 -1.259 -9.001 1.00 51.20 C ATOM 99 CZ2 TRP A 7 13.069 -0.880 -6.954 1.00 15.31 C ATOM 100 CZ3 TRP A 7 11.925 -0.112 -8.937 1.00 23.13 C ATOM 101 CH2 TRP A 7 12.872 0.070 -7.920 1.00 30.43 C ATOM 0 H TRP A 7 8.749 -2.039 -7.499 1.00 60.32 H new ATOM 0 HA TRP A 7 7.530 -4.434 -8.684 1.00 44.30 H new ATOM 0 HB2 TRP A 7 9.888 -5.241 -8.696 1.00 43.11 H new ATOM 0 HB3 TRP A 7 9.667 -3.757 -9.602 1.00 43.11 H new ATOM 0 HD1 TRP A 7 11.115 -4.979 -6.217 1.00 12.04 H new ATOM 0 HE1 TRP A 7 12.865 -3.269 -5.376 1.00 72.23 H new ATOM 0 HE3 TRP A 7 10.431 -1.391 -9.790 1.00 51.20 H new ATOM 0 HZ2 TRP A 7 13.799 -0.738 -6.171 1.00 15.31 H new ATOM 0 HZ3 TRP A 7 11.793 0.657 -9.683 1.00 23.13 H new ATOM 0 HH2 TRP A 7 13.458 0.977 -7.898 1.00 30.43 H new ATOM 112 N CYS A 8 7.294 -4.326 -5.794 1.00 53.33 N ATOM 113 CA CYS A 8 7.110 -4.965 -4.497 1.00 4.32 C ATOM 114 C CYS A 8 6.072 -6.079 -4.581 1.00 74.44 C ATOM 115 O CYS A 8 6.129 -7.053 -3.830 1.00 10.44 O ATOM 116 CB CYS A 8 6.683 -3.932 -3.452 1.00 75.12 C ATOM 117 SG CYS A 8 8.071 -3.126 -2.592 1.00 0.24 S ATOM 0 H CYS A 8 6.695 -3.516 -5.953 1.00 53.33 H new ATOM 0 HA CYS A 8 8.062 -5.403 -4.198 1.00 4.32 H new ATOM 0 HB2 CYS A 8 6.078 -3.167 -3.939 1.00 75.12 H new ATOM 0 HB3 CYS A 8 6.046 -4.420 -2.714 1.00 75.12 H new