USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 82 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 2 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 -6.021 2.069 -3.639 1.00 3.34 N ATOM 9 CA CYS A 2 -4.730 1.393 -3.617 1.00 70.23 C ATOM 10 C CYS A 2 -3.608 2.353 -4.001 1.00 43.33 C ATOM 11 O CYS A 2 -3.764 3.178 -4.902 1.00 45.41 O ATOM 12 CB CYS A 2 -4.741 0.196 -4.570 1.00 42.13 C ATOM 13 SG CYS A 2 -5.676 -1.239 -3.951 1.00 24.11 S ATOM 0 HA CYS A 2 -4.550 1.039 -2.602 1.00 70.23 H new ATOM 0 HB2 CYS A 2 -5.166 0.509 -5.524 1.00 42.13 H new ATOM 0 HB3 CYS A 2 -3.713 -0.110 -4.764 1.00 42.13 H new ATOM 0 HG CYS A 2 -5.629 -2.198 -4.827 1.00 24.11 H new ATOM 18 N TRP A 3 -2.478 2.239 -3.313 1.00 31.11 N ATOM 19 CA TRP A 3 -1.329 3.097 -3.582 1.00 40.31 C ATOM 20 C TRP A 3 -0.078 2.564 -2.892 1.00 33.23 C ATOM 21 O TRP A 3 -0.146 1.909 -1.851 1.00 61.41 O ATOM 22 CB TRP A 3 -1.613 4.526 -3.117 1.00 3.14 C ATOM 23 CG TRP A 3 -1.643 4.670 -1.626 1.00 55.14 C ATOM 24 CD1 TRP A 3 -0.644 5.153 -0.829 1.00 45.15 C ATOM 25 CD2 TRP A 3 -2.725 4.329 -0.752 1.00 3.05 C ATOM 26 NE1 TRP A 3 -1.039 5.131 0.486 1.00 12.23 N ATOM 27 CE2 TRP A 3 -2.312 4.632 0.560 1.00 5.35 C ATOM 28 CE3 TRP A 3 -4.003 3.799 -0.952 1.00 54.44 C ATOM 29 CZ2 TRP A 3 -3.132 4.419 1.665 1.00 30.44 C ATOM 30 CZ3 TRP A 3 -4.814 3.589 0.146 1.00 31.34 C ATOM 31 CH2 TRP A 3 -4.378 3.899 1.441 1.00 34.32 C ATOM 0 H TRP A 3 -2.332 1.561 -2.565 1.00 31.11 H new ATOM 0 HA TRP A 3 -1.154 3.101 -4.658 1.00 40.31 H new ATOM 0 HB2 TRP A 3 -0.851 5.191 -3.524 1.00 3.14 H new ATOM 0 HB3 TRP A 3 -2.570 4.850 -3.526 1.00 3.14 H new ATOM 0 HD1 TRP A 3 0.316 5.501 -1.181 1.00 45.15 H new ATOM 0 HE1 TRP A 3 -0.475 5.437 1.279 1.00 12.23 H new ATOM 0 HE3 TRP A 3 -4.350 3.558 -1.946 1.00 54.44 H new ATOM 0 HZ2 TRP A 3 -2.797 4.656 2.664 1.00 30.44 H new ATOM 0 HZ3 TRP A 3 -5.803 3.178 0.004 1.00 31.34 H new ATOM 0 HH2 TRP A 3 -5.038 3.724 2.278 1.00 34.32 H new ATOM 42 N PRO A 4 1.092 2.850 -3.482 1.00 1.40 N ATOM 43 CA PRO A 4 2.381 2.409 -2.938 1.00 25.43 C ATOM 44 C PRO A 4 2.743 3.132 -1.647 1.00 55.24 C ATOM 45 O PRO A 4 2.182 4.182 -1.332 1.00 33.31 O ATOM 46 CB PRO A 4 3.373 2.765 -4.049 1.00 52.22 C ATOM 47 CG PRO A 4 2.727 3.885 -4.790 1.00 14.31 C ATOM 48 CD PRO A 4 1.248 3.626 -4.723 1.00 23.33 C ATOM 0 HA PRO A 4 2.374 1.351 -2.677 1.00 25.43 H new ATOM 0 HB2 PRO A 4 4.336 3.066 -3.638 1.00 52.22 H new ATOM 0 HB3 PRO A 4 3.558 1.913 -4.703 1.00 52.22 H new ATOM 0 HG2 PRO A 4 2.976 4.846 -4.340 1.00 14.31 H new ATOM 0 HG3 PRO A 4 3.071 3.919 -5.824 1.00 14.31 H new ATOM 0 HD2 PRO A 4 0.679 4.555 -4.690 1.00 23.33 H new ATOM 0 HD3 PRO A 4 0.898 3.069 -5.592 1.00 23.33 H new ATOM 56 N VAL A 5 3.687 2.566 -0.901 1.00 34.14 N ATOM 57 CA VAL A 5 4.126 3.158 0.356 1.00 33.02 C ATOM 58 C VAL A 5 5.637 3.038 0.523 1.00 21.54 C ATOM 59 O VAL A 5 6.267 2.100 0.035 1.00 34.12 O ATOM 60 CB VAL A 5 3.434 2.494 1.561 1.00 14.34 C ATOM 61 CG1 VAL A 5 1.985 2.948 1.662 1.00 0.53 C ATOM 62 CG2 VAL A 5 3.521 0.979 1.458 1.00 44.50 C ATOM 0 H VAL A 5 4.162 1.697 -1.146 1.00 34.14 H new ATOM 0 HA VAL A 5 3.850 4.212 0.322 1.00 33.02 H new ATOM 0 HB VAL A 5 3.951 2.803 2.470 1.00 14.34 H new ATOM 0 HG11 VAL A 5 1.512 2.468 2.519 1.00 0.53 H new ATOM 0 HG12 VAL A 5 1.951 4.030 1.787 1.00 0.53 H new ATOM 0 HG13 VAL A 5 1.453 2.671 0.752 1.00 0.53 H new ATOM 0 HG21 VAL A 5 3.027 0.527 2.318 1.00 44.50 H new ATOM 0 HG22 VAL A 5 3.031 0.648 0.542 1.00 44.50 H new ATOM 0 HG23 VAL A 5 4.568 0.675 1.440 1.00 44.50 H new ATOM 72 N PRO A 6 6.234 4.010 1.228 1.00 72.31 N ATOM 73 CA PRO A 6 7.678 4.036 1.476 1.00 44.32 C ATOM 74 C PRO A 6 8.122 2.935 2.433 1.00 2.14 C ATOM 75 O PRO A 6 8.828 3.193 3.407 1.00 71.04 O ATOM 76 CB PRO A 6 7.906 5.414 2.103 1.00 2.31 C ATOM 77 CG PRO A 6 6.598 5.770 2.721 1.00 4.23 C ATOM 78 CD PRO A 6 5.544 5.159 1.839 1.00 65.43 C ATOM 0 HA PRO A 6 8.251 3.868 0.564 1.00 44.32 H new ATOM 0 HB2 PRO A 6 8.701 5.383 2.848 1.00 2.31 H new ATOM 0 HB3 PRO A 6 8.202 6.147 1.352 1.00 2.31 H new ATOM 0 HG2 PRO A 6 6.528 5.383 3.738 1.00 4.23 H new ATOM 0 HG3 PRO A 6 6.477 6.851 2.782 1.00 4.23 H new ATOM 0 HD2 PRO A 6 4.672 4.845 2.413 1.00 65.43 H new ATOM 0 HD3 PRO A 6 5.193 5.864 1.085 1.00 65.43 H new ATOM 86 N TYR A 7 7.703 1.707 2.149 1.00 10.04 N ATOM 87 CA TYR A 7 8.055 0.566 2.987 1.00 22.24 C ATOM 88 C TYR A 7 7.305 -0.687 2.544 1.00 42.34 C ATOM 89 O TYR A 7 6.194 -0.623 2.017 1.00 64.11 O ATOM 90 CB TYR A 7 7.745 0.868 4.453 1.00 34.31 C ATOM 91 CG TYR A 7 6.422 1.570 4.661 1.00 22.14 C ATOM 92 CD1 TYR A 7 5.220 0.884 4.528 1.00 61.21 C ATOM 93 CD2 TYR A 7 6.372 2.920 4.989 1.00 11.41 C ATOM 94 CE1 TYR A 7 4.010 1.521 4.716 1.00 71.50 C ATOM 95 CE2 TYR A 7 5.166 3.565 5.180 1.00 41.32 C ATOM 96 CZ TYR A 7 3.987 2.862 5.041 1.00 52.03 C ATOM 97 OH TYR A 7 2.783 3.500 5.230 1.00 12.04 O ATOM 0 H TYR A 7 7.119 1.476 1.345 1.00 10.04 H new ATOM 0 HA TYR A 7 9.124 0.385 2.879 1.00 22.24 H new ATOM 0 HB2 TYR A 7 7.743 -0.066 5.015 1.00 34.31 H new ATOM 0 HB3 TYR A 7 8.543 1.486 4.864 1.00 34.31 H new ATOM 0 HD1 TYR A 7 5.233 -0.165 4.273 1.00 61.21 H new ATOM 0 HD2 TYR A 7 7.293 3.474 5.096 1.00 11.41 H new ATOM 0 HE1 TYR A 7 3.086 0.973 4.609 1.00 71.50 H new ATOM 0 HE2 TYR A 7 5.146 4.614 5.437 1.00 41.32 H new ATOM 0 HH TYR A 7 2.943 4.441 5.454 1.00 12.04 H new ATOM 107 N PRO A 8 7.927 -1.855 2.764 1.00 33.33 N ATOM 108 CA PRO A 8 7.337 -3.146 2.397 1.00 12.23 C ATOM 109 C PRO A 8 6.139 -3.506 3.271 1.00 44.44 C ATOM 110 O PRO A 8 6.187 -3.416 4.498 1.00 1.42 O ATOM 111 CB PRO A 8 8.482 -4.137 2.625 1.00 34.41 C ATOM 112 CG PRO A 8 9.349 -3.484 3.646 1.00 2.41 C ATOM 113 CD PRO A 8 9.251 -2.005 3.388 1.00 2.51 C ATOM 0 HA PRO A 8 6.954 -3.143 1.377 1.00 12.23 H new ATOM 0 HB2 PRO A 8 8.109 -5.098 2.978 1.00 34.41 H new ATOM 0 HB3 PRO A 8 9.031 -4.327 1.703 1.00 34.41 H new ATOM 0 HG2 PRO A 8 9.015 -3.727 4.655 1.00 2.41 H new ATOM 0 HG3 PRO A 8 10.380 -3.828 3.560 1.00 2.41 H new ATOM 0 HD2 PRO A 8 9.328 -1.430 4.311 1.00 2.51 H new ATOM 0 HD3 PRO A 8 10.047 -1.658 2.729 1.00 2.51 H new ATOM 121 N PRO A 9 5.040 -3.924 2.626 1.00 74.20 N ATOM 122 CA PRO A 9 4.973 -4.034 1.165 1.00 14.22 C ATOM 123 C PRO A 9 4.975 -2.672 0.481 1.00 43.34 C ATOM 124 O PRO A 9 4.249 -1.763 0.882 1.00 51.25 O ATOM 125 CB PRO A 9 3.642 -4.751 0.926 1.00 24.50 C ATOM 126 CG PRO A 9 2.816 -4.427 2.123 1.00 21.25 C ATOM 127 CD PRO A 9 3.778 -4.321 3.273 1.00 74.21 C ATOM 0 HA PRO A 9 5.836 -4.559 0.755 1.00 14.22 H new ATOM 0 HB2 PRO A 9 3.164 -4.404 0.010 1.00 24.50 H new ATOM 0 HB3 PRO A 9 3.785 -5.827 0.823 1.00 24.50 H new ATOM 0 HG2 PRO A 9 2.273 -3.493 1.981 1.00 21.25 H new ATOM 0 HG3 PRO A 9 2.073 -5.203 2.306 1.00 21.25 H new ATOM 0 HD2 PRO A 9 3.451 -3.581 4.004 1.00 74.21 H new ATOM 0 HD3 PRO A 9 3.878 -5.269 3.802 1.00 74.21 H new ATOM 135 N PHE A 10 5.797 -2.537 -0.556 1.00 50.40 N ATOM 136 CA PHE A 10 5.895 -1.285 -1.296 1.00 21.32 C ATOM 137 C PHE A 10 4.547 -0.906 -1.904 1.00 13.41 C ATOM 138 O PHE A 10 4.320 0.247 -2.269 1.00 54.15 O ATOM 139 CB PHE A 10 6.949 -1.401 -2.399 1.00 2.33 C ATOM 140 CG PHE A 10 8.353 -1.511 -1.876 1.00 21.10 C ATOM 141 CD1 PHE A 10 8.888 -2.745 -1.545 1.00 20.04 C ATOM 142 CD2 PHE A 10 9.137 -0.381 -1.715 1.00 22.51 C ATOM 143 CE1 PHE A 10 10.180 -2.851 -1.064 1.00 33.22 C ATOM 144 CE2 PHE A 10 10.429 -0.479 -1.236 1.00 14.32 C ATOM 145 CZ PHE A 10 10.951 -1.716 -0.908 1.00 30.30 C ATOM 0 H PHE A 10 6.404 -3.280 -0.902 1.00 50.40 H new ATOM 0 HA PHE A 10 6.193 -0.502 -0.599 1.00 21.32 H new ATOM 0 HB2 PHE A 10 6.728 -2.275 -3.011 1.00 2.33 H new ATOM 0 HB3 PHE A 10 6.879 -0.530 -3.050 1.00 2.33 H new ATOM 0 HD1 PHE A 10 8.289 -3.635 -1.664 1.00 20.04 H new ATOM 0 HD2 PHE A 10 8.734 0.589 -1.967 1.00 22.51 H new ATOM 0 HE1 PHE A 10 10.585 -3.819 -0.811 1.00 33.22 H new ATOM 0 HE2 PHE A 10 11.031 0.410 -1.118 1.00 14.32 H new ATOM 0 HZ PHE A 10 11.960 -1.795 -0.530 1.00 30.30 H new ATOM 155 N PHE A 11 3.656 -1.886 -2.008 1.00 24.12 N ATOM 156 CA PHE A 11 2.331 -1.657 -2.573 1.00 2.25 C ATOM 157 C PHE A 11 1.249 -1.830 -1.510 1.00 12.23 C ATOM 158 O PHE A 11 1.152 -2.878 -0.873 1.00 5.22 O ATOM 159 CB PHE A 11 2.076 -2.617 -3.737 1.00 11.25 C ATOM 160 CG PHE A 11 2.540 -4.020 -3.469 1.00 4.05 C ATOM 161 CD1 PHE A 11 1.698 -4.940 -2.866 1.00 12.12 C ATOM 162 CD2 PHE A 11 3.819 -4.419 -3.821 1.00 24.01 C ATOM 163 CE1 PHE A 11 2.122 -6.232 -2.618 1.00 21.02 C ATOM 164 CE2 PHE A 11 4.249 -5.710 -3.576 1.00 23.21 C ATOM 165 CZ PHE A 11 3.399 -6.617 -2.974 1.00 54.35 C ATOM 0 H PHE A 11 3.827 -2.846 -1.709 1.00 24.12 H new ATOM 0 HA PHE A 11 2.293 -0.632 -2.942 1.00 2.25 H new ATOM 0 HB2 PHE A 11 1.009 -2.632 -3.958 1.00 11.25 H new ATOM 0 HB3 PHE A 11 2.581 -2.239 -4.626 1.00 11.25 H new ATOM 0 HD1 PHE A 11 0.698 -4.644 -2.586 1.00 12.12 H new ATOM 0 HD2 PHE A 11 4.488 -3.714 -4.292 1.00 24.01 H new ATOM 0 HE1 PHE A 11 1.455 -6.939 -2.147 1.00 21.02 H new ATOM 0 HE2 PHE A 11 5.249 -6.009 -3.855 1.00 23.21 H new ATOM 0 HZ PHE A 11 3.733 -7.626 -2.782 1.00 54.35 H new ATOM 175 N ASP A 12 0.439 -0.794 -1.325 1.00 62.14 N ATOM 176 CA ASP A 12 -0.635 -0.830 -0.339 1.00 65.41 C ATOM 177 C ASP A 12 -1.998 -0.880 -1.024 1.00 64.12 C ATOM 178 O ASP A 12 -2.134 -0.504 -2.189 1.00 20.41 O ATOM 179 CB ASP A 12 -0.556 0.392 0.577 1.00 32.44 C ATOM 180 CG ASP A 12 -1.089 0.107 1.967 1.00 75.21 C ATOM 181 OD1 ASP A 12 -0.647 -0.888 2.580 1.00 24.44 O ATOM 182 OD2 ASP A 12 -1.949 0.879 2.444 1.00 42.01 O ATOM 0 H ASP A 12 0.505 0.081 -1.845 1.00 62.14 H new ATOM 0 HA ASP A 12 -0.515 -1.732 0.261 1.00 65.41 H new ATOM 0 HB2 ASP A 12 0.480 0.723 0.649 1.00 32.44 H new ATOM 0 HB3 ASP A 12 -1.122 1.212 0.135 1.00 32.44 H new