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 -5.739 2.267 -3.665 1.00 72.22 N ATOM 9 CA CYS A 2 -4.492 1.512 -3.614 1.00 25.42 C ATOM 10 C CYS A 2 -3.326 2.354 -4.121 1.00 52.34 C ATOM 11 O CYS A 2 -3.341 2.838 -5.253 1.00 15.11 O ATOM 12 CB CYS A 2 -4.612 0.234 -4.446 1.00 2.42 C ATOM 13 SG CYS A 2 -6.173 -0.672 -4.197 1.00 4.12 S ATOM 0 HA CYS A 2 -4.300 1.245 -2.575 1.00 25.42 H new ATOM 0 HB2 CYS A 2 -4.517 0.490 -5.501 1.00 2.42 H new ATOM 0 HB3 CYS A 2 -3.779 -0.425 -4.202 1.00 2.42 H new ATOM 0 HG CYS A 2 -6.181 -1.736 -4.944 1.00 4.12 H new ATOM 18 N TRP A 3 -2.316 2.525 -3.275 1.00 12.03 N ATOM 19 CA TRP A 3 -1.140 3.309 -3.636 1.00 21.04 C ATOM 20 C TRP A 3 0.111 2.756 -2.963 1.00 53.30 C ATOM 21 O TRP A 3 0.051 2.142 -1.897 1.00 61.01 O ATOM 22 CB TRP A 3 -1.339 4.775 -3.247 1.00 22.22 C ATOM 23 CG TRP A 3 -1.365 4.997 -1.765 1.00 31.13 C ATOM 24 CD1 TRP A 3 -0.344 5.466 -0.989 1.00 74.54 C ATOM 25 CD2 TRP A 3 -2.466 4.757 -0.882 1.00 60.03 C ATOM 26 NE1 TRP A 3 -0.744 5.533 0.324 1.00 60.43 N ATOM 27 CE2 TRP A 3 -2.042 5.105 0.416 1.00 33.14 C ATOM 28 CE3 TRP A 3 -3.769 4.286 -1.061 1.00 10.55 C ATOM 29 CZ2 TRP A 3 -2.875 4.992 1.526 1.00 61.21 C ATOM 30 CZ3 TRP A 3 -4.595 4.175 0.042 1.00 40.41 C ATOM 31 CH2 TRP A 3 -4.145 4.528 1.322 1.00 21.43 C ATOM 0 H TRP A 3 -2.288 2.131 -2.334 1.00 12.03 H new ATOM 0 HA TRP A 3 -1.008 3.242 -4.716 1.00 21.04 H new ATOM 0 HB2 TRP A 3 -0.537 5.371 -3.683 1.00 22.22 H new ATOM 0 HB3 TRP A 3 -2.274 5.134 -3.678 1.00 22.22 H new ATOM 0 HD1 TRP A 3 0.634 5.743 -1.354 1.00 74.54 H new ATOM 0 HE1 TRP A 3 -0.168 5.850 1.104 1.00 60.43 H new ATOM 0 HE3 TRP A 3 -4.125 4.013 -2.044 1.00 10.55 H new ATOM 0 HZ2 TRP A 3 -2.530 5.261 2.513 1.00 61.21 H new ATOM 0 HZ3 TRP A 3 -5.604 3.810 -0.084 1.00 40.41 H new ATOM 0 HH2 TRP A 3 -4.815 4.432 2.164 1.00 21.43 H new ATOM 42 N PRO A 4 1.273 2.978 -3.595 1.00 24.24 N ATOM 43 CA PRO A 4 2.560 2.510 -3.073 1.00 21.01 C ATOM 44 C PRO A 4 2.986 3.267 -1.820 1.00 0.42 C ATOM 45 O PRO A 4 2.528 4.381 -1.570 1.00 54.14 O ATOM 46 CB PRO A 4 3.532 2.790 -4.222 1.00 25.52 C ATOM 47 CG PRO A 4 2.903 3.904 -4.987 1.00 41.23 C ATOM 48 CD PRO A 4 1.418 3.702 -4.869 1.00 25.02 C ATOM 0 HA PRO A 4 2.522 1.462 -2.774 1.00 21.01 H new ATOM 0 HB2 PRO A 4 4.516 3.073 -3.848 1.00 25.52 H new ATOM 0 HB3 PRO A 4 3.670 1.908 -4.848 1.00 25.52 H new ATOM 0 HG2 PRO A 4 3.198 4.871 -4.581 1.00 41.23 H new ATOM 0 HG3 PRO A 4 3.217 3.887 -6.031 1.00 41.23 H new ATOM 0 HD2 PRO A 4 0.883 4.652 -4.855 1.00 25.02 H new ATOM 0 HD3 PRO A 4 1.023 3.126 -5.706 1.00 25.02 H new ATOM 56 N VAL A 5 3.866 2.653 -1.035 1.00 2.51 N ATOM 57 CA VAL A 5 4.356 3.269 0.192 1.00 12.10 C ATOM 58 C VAL A 5 5.851 3.030 0.369 1.00 10.55 C ATOM 59 O VAL A 5 6.399 2.017 -0.067 1.00 60.31 O ATOM 60 CB VAL A 5 3.611 2.730 1.428 1.00 0.54 C ATOM 61 CG1 VAL A 5 2.206 3.309 1.500 1.00 62.22 C ATOM 62 CG2 VAL A 5 3.569 1.209 1.401 1.00 75.11 C ATOM 0 H VAL A 5 4.254 1.729 -1.227 1.00 2.51 H new ATOM 0 HA VAL A 5 4.170 4.339 0.104 1.00 12.10 H new ATOM 0 HB VAL A 5 4.152 3.041 2.322 1.00 0.54 H new ATOM 0 HG11 VAL A 5 1.695 2.917 2.379 1.00 62.22 H new ATOM 0 HG12 VAL A 5 2.263 4.395 1.568 1.00 62.22 H new ATOM 0 HG13 VAL A 5 1.651 3.030 0.604 1.00 62.22 H new ATOM 0 HG21 VAL A 5 3.039 0.844 2.281 1.00 75.11 H new ATOM 0 HG22 VAL A 5 3.052 0.875 0.502 1.00 75.11 H new ATOM 0 HG23 VAL A 5 4.586 0.817 1.401 1.00 75.11 H new ATOM 72 N PRO A 6 6.529 3.982 1.026 1.00 51.30 N ATOM 73 CA PRO A 6 7.971 3.897 1.278 1.00 21.21 C ATOM 74 C PRO A 6 8.319 2.812 2.292 1.00 63.13 C ATOM 75 O PRO A 6 9.050 3.059 3.252 1.00 23.30 O ATOM 76 CB PRO A 6 8.316 5.280 1.834 1.00 52.32 C ATOM 77 CG PRO A 6 7.044 5.778 2.428 1.00 20.03 C ATOM 78 CD PRO A 6 5.941 5.216 1.575 1.00 2.44 C ATOM 0 HA PRO A 6 8.527 3.634 0.378 1.00 21.21 H new ATOM 0 HB2 PRO A 6 9.106 5.220 2.583 1.00 52.32 H new ATOM 0 HB3 PRO A 6 8.673 5.945 1.048 1.00 52.32 H new ATOM 0 HG2 PRO A 6 6.942 5.451 3.463 1.00 20.03 H new ATOM 0 HG3 PRO A 6 7.016 6.868 2.434 1.00 20.03 H new ATOM 0 HD2 PRO A 6 5.046 5.008 2.161 1.00 2.44 H new ATOM 0 HD3 PRO A 6 5.651 5.909 0.785 1.00 2.44 H new ATOM 86 N TYR A 7 7.795 1.613 2.071 1.00 22.45 N ATOM 87 CA TYR A 7 8.049 0.491 2.967 1.00 2.31 C ATOM 88 C TYR A 7 7.195 -0.715 2.587 1.00 31.24 C ATOM 89 O TYR A 7 6.100 -0.584 2.038 1.00 53.31 O ATOM 90 CB TYR A 7 7.767 0.893 4.416 1.00 64.52 C ATOM 91 CG TYR A 7 6.509 1.716 4.581 1.00 44.04 C ATOM 92 CD1 TYR A 7 5.254 1.129 4.481 1.00 51.03 C ATOM 93 CD2 TYR A 7 6.576 3.080 4.837 1.00 24.13 C ATOM 94 CE1 TYR A 7 4.102 1.877 4.631 1.00 10.31 C ATOM 95 CE2 TYR A 7 5.430 3.836 4.990 1.00 3.45 C ATOM 96 CZ TYR A 7 4.195 3.229 4.886 1.00 73.12 C ATOM 97 OH TYR A 7 3.051 3.978 5.036 1.00 14.30 O ATOM 0 H TYR A 7 7.191 1.392 1.279 1.00 22.45 H new ATOM 0 HA TYR A 7 9.099 0.214 2.871 1.00 2.31 H new ATOM 0 HB2 TYR A 7 7.685 -0.007 5.025 1.00 64.52 H new ATOM 0 HB3 TYR A 7 8.615 1.460 4.799 1.00 64.52 H new ATOM 0 HD1 TYR A 7 5.177 0.070 4.283 1.00 51.03 H new ATOM 0 HD2 TYR A 7 7.541 3.558 4.918 1.00 24.13 H new ATOM 0 HE1 TYR A 7 3.134 1.405 4.549 1.00 10.31 H new ATOM 0 HE2 TYR A 7 5.500 4.895 5.190 1.00 3.45 H new ATOM 0 HH TYR A 7 3.292 4.912 5.212 1.00 14.30 H new ATOM 107 N PRO A 8 7.706 -1.918 2.885 1.00 12.23 N ATOM 108 CA PRO A 8 7.006 -3.172 2.585 1.00 42.15 C ATOM 109 C PRO A 8 5.772 -3.370 3.458 1.00 52.41 C ATOM 110 O PRO A 8 5.814 -3.213 4.679 1.00 12.25 O ATOM 111 CB PRO A 8 8.055 -4.244 2.889 1.00 30.15 C ATOM 112 CG PRO A 8 8.966 -3.612 3.884 1.00 43.34 C ATOM 113 CD PRO A 8 9.004 -2.149 3.538 1.00 41.32 C ATOM 0 HA PRO A 8 6.635 -3.198 1.560 1.00 42.15 H new ATOM 0 HB2 PRO A 8 7.594 -5.146 3.291 1.00 30.15 H new ATOM 0 HB3 PRO A 8 8.595 -4.537 1.988 1.00 30.15 H new ATOM 0 HG2 PRO A 8 8.600 -3.764 4.900 1.00 43.34 H new ATOM 0 HG3 PRO A 8 9.963 -4.051 3.835 1.00 43.34 H new ATOM 0 HD2 PRO A 8 9.122 -1.529 4.427 1.00 41.32 H new ATOM 0 HD3 PRO A 8 9.835 -1.915 2.873 1.00 41.32 H new ATOM 121 N PRO A 9 4.646 -3.724 2.822 1.00 60.41 N ATOM 122 CA PRO A 9 4.584 -3.913 1.369 1.00 42.05 C ATOM 123 C PRO A 9 4.719 -2.599 0.607 1.00 74.11 C ATOM 124 O PRO A 9 4.071 -1.607 0.942 1.00 53.13 O ATOM 125 CB PRO A 9 3.196 -4.518 1.149 1.00 4.32 C ATOM 126 CG PRO A 9 2.390 -4.053 2.313 1.00 41.04 C ATOM 127 CD PRO A 9 3.346 -3.966 3.470 1.00 4.24 C ATOM 0 HA PRO A 9 5.399 -4.538 1.004 1.00 42.05 H new ATOM 0 HB2 PRO A 9 2.762 -4.181 0.207 1.00 4.32 H new ATOM 0 HB3 PRO A 9 3.241 -5.606 1.108 1.00 4.32 H new ATOM 0 HG2 PRO A 9 1.934 -3.084 2.110 1.00 41.04 H new ATOM 0 HG3 PRO A 9 1.579 -4.748 2.529 1.00 41.04 H new ATOM 0 HD2 PRO A 9 3.080 -3.158 4.151 1.00 4.24 H new ATOM 0 HD3 PRO A 9 3.354 -4.886 4.055 1.00 4.24 H new ATOM 135 N PHE A 10 5.563 -2.599 -0.419 1.00 23.33 N ATOM 136 CA PHE A 10 5.782 -1.406 -1.229 1.00 73.32 C ATOM 137 C PHE A 10 4.482 -0.943 -1.880 1.00 0.35 C ATOM 138 O PHE A 10 4.363 0.203 -2.312 1.00 72.21 O ATOM 139 CB PHE A 10 6.835 -1.680 -2.303 1.00 62.34 C ATOM 140 CG PHE A 10 8.217 -1.885 -1.751 1.00 62.33 C ATOM 141 CD1 PHE A 10 9.030 -0.800 -1.463 1.00 61.24 C ATOM 142 CD2 PHE A 10 8.702 -3.161 -1.519 1.00 62.01 C ATOM 143 CE1 PHE A 10 10.302 -0.985 -0.954 1.00 71.50 C ATOM 144 CE2 PHE A 10 9.974 -3.351 -1.010 1.00 23.25 C ATOM 145 CZ PHE A 10 10.774 -2.262 -0.729 1.00 10.42 C ATOM 0 H PHE A 10 6.107 -3.412 -0.710 1.00 23.33 H new ATOM 0 HA PHE A 10 6.140 -0.613 -0.573 1.00 73.32 H new ATOM 0 HB2 PHE A 10 6.544 -2.565 -2.868 1.00 62.34 H new ATOM 0 HB3 PHE A 10 6.853 -0.846 -3.004 1.00 62.34 H new ATOM 0 HD1 PHE A 10 8.666 0.201 -1.638 1.00 61.24 H new ATOM 0 HD2 PHE A 10 8.081 -4.017 -1.738 1.00 62.01 H new ATOM 0 HE1 PHE A 10 10.925 -0.131 -0.733 1.00 71.50 H new ATOM 0 HE2 PHE A 10 10.341 -4.351 -0.833 1.00 23.25 H new ATOM 0 HZ PHE A 10 11.768 -2.409 -0.334 1.00 10.42 H new ATOM 155 N PHE A 11 3.508 -1.846 -1.949 1.00 50.41 N ATOM 156 CA PHE A 11 2.217 -1.533 -2.549 1.00 4.23 C ATOM 157 C PHE A 11 1.096 -1.649 -1.521 1.00 0.21 C ATOM 158 O PHE A 11 0.914 -2.698 -0.900 1.00 22.21 O ATOM 159 CB PHE A 11 1.939 -2.467 -3.730 1.00 70.15 C ATOM 160 CG PHE A 11 2.318 -3.896 -3.466 1.00 71.14 C ATOM 161 CD1 PHE A 11 3.595 -4.352 -3.753 1.00 20.23 C ATOM 162 CD2 PHE A 11 1.398 -4.782 -2.929 1.00 40.12 C ATOM 163 CE1 PHE A 11 3.945 -5.667 -3.512 1.00 43.33 C ATOM 164 CE2 PHE A 11 1.744 -6.099 -2.686 1.00 74.11 C ATOM 165 CZ PHE A 11 3.019 -6.541 -2.976 1.00 1.20 C ATOM 0 H PHE A 11 3.589 -2.800 -1.597 1.00 50.41 H new ATOM 0 HA PHE A 11 2.252 -0.504 -2.908 1.00 4.23 H new ATOM 0 HB2 PHE A 11 0.879 -2.421 -3.978 1.00 70.15 H new ATOM 0 HB3 PHE A 11 2.486 -2.110 -4.602 1.00 70.15 H new ATOM 0 HD1 PHE A 11 4.324 -3.673 -4.169 1.00 20.23 H new ATOM 0 HD2 PHE A 11 0.400 -4.441 -2.698 1.00 40.12 H new ATOM 0 HE1 PHE A 11 4.942 -6.011 -3.743 1.00 43.33 H new ATOM 0 HE2 PHE A 11 1.017 -6.781 -2.270 1.00 74.11 H new ATOM 0 HZ PHE A 11 3.292 -7.568 -2.784 1.00 1.20 H new ATOM 175 N ASP A 12 0.348 -0.566 -1.344 1.00 41.33 N ATOM 176 CA ASP A 12 -0.755 -0.545 -0.391 1.00 2.14 C ATOM 177 C ASP A 12 -2.098 -0.571 -1.114 1.00 14.43 C ATOM 178 O ASP A 12 -2.246 0.003 -2.193 1.00 3.23 O ATOM 179 CB ASP A 12 -0.665 0.696 0.499 1.00 52.23 C ATOM 180 CG ASP A 12 -1.245 0.461 1.880 1.00 43.30 C ATOM 181 OD1 ASP A 12 -2.486 0.401 1.999 1.00 34.32 O ATOM 182 OD2 ASP A 12 -0.457 0.338 2.841 1.00 1.34 O ATOM 0 H ASP A 12 0.486 0.310 -1.849 1.00 41.33 H new ATOM 0 HA ASP A 12 -0.681 -1.436 0.233 1.00 2.14 H new ATOM 0 HB2 ASP A 12 0.378 0.997 0.593 1.00 52.23 H new ATOM 0 HB3 ASP A 12 -1.194 1.521 0.022 1.00 52.23 H new