USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 107 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 1 VAL N :NH3+ 178:sc= -0.467 (180deg=-0.509) USER MOD Single : A 2 TYR OH : rot -120:sc= 1.18 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot -76:sc= 0.397 USER MOD Single : A 11 CYS SG : rot 180:sc= -0.396 USER MOD Single : A 13 CYS SG : rot 93:sc= 1.94 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.644 0.312 0.107 1.00 44.34 N ATOM 2 CA VAL A 1 2.397 0.313 -1.142 1.00 40.31 C ATOM 3 C VAL A 1 1.551 0.847 -2.293 1.00 64.40 C ATOM 4 O VAL A 1 2.078 1.236 -3.336 1.00 1.25 O ATOM 5 CB VAL A 1 2.896 -1.100 -1.498 1.00 12.12 C ATOM 6 CG1 VAL A 1 1.723 -2.055 -1.661 1.00 2.12 C ATOM 7 CG2 VAL A 1 3.744 -1.063 -2.760 1.00 75.04 C ATOM 0 H1 VAL A 1 2.232 -0.087 0.866 1.00 44.34 H new ATOM 0 H2 VAL A 1 1.377 1.287 0.352 1.00 44.34 H new ATOM 0 H3 VAL A 1 0.785 -0.264 -0.006 1.00 44.34 H new ATOM 0 HA VAL A 1 3.257 0.966 -0.993 1.00 40.31 H new ATOM 0 HB VAL A 1 3.519 -1.464 -0.680 1.00 12.12 H new ATOM 0 HG11 VAL A 1 2.095 -3.048 -1.912 1.00 2.12 H new ATOM 0 HG12 VAL A 1 1.161 -2.103 -0.728 1.00 2.12 H new ATOM 0 HG13 VAL A 1 1.072 -1.699 -2.459 1.00 2.12 H new ATOM 0 HG21 VAL A 1 4.088 -2.070 -2.997 1.00 75.04 H new ATOM 0 HG22 VAL A 1 3.148 -0.679 -3.588 1.00 75.04 H new ATOM 0 HG23 VAL A 1 4.605 -0.413 -2.601 1.00 75.04 H new ATOM 17 N TYR A 2 0.238 0.862 -2.097 1.00 33.30 N ATOM 18 CA TYR A 2 -0.682 1.346 -3.119 1.00 71.45 C ATOM 19 C TYR A 2 -1.504 2.521 -2.600 1.00 54.22 C ATOM 20 O TYR A 2 -2.728 2.453 -2.484 1.00 52.15 O ATOM 21 CB TYR A 2 -1.612 0.219 -3.573 1.00 52.10 C ATOM 22 CG TYR A 2 -2.145 0.402 -4.976 1.00 62.33 C ATOM 23 CD1 TYR A 2 -1.441 -0.076 -6.075 1.00 55.42 C ATOM 24 CD2 TYR A 2 -3.352 1.051 -5.203 1.00 34.31 C ATOM 25 CE1 TYR A 2 -1.924 0.090 -7.359 1.00 31.30 C ATOM 26 CE2 TYR A 2 -3.843 1.219 -6.483 1.00 55.31 C ATOM 27 CZ TYR A 2 -3.125 0.738 -7.558 1.00 35.52 C ATOM 28 OH TYR A 2 -3.610 0.903 -8.835 1.00 34.11 O ATOM 0 H TYR A 2 -0.214 0.544 -1.239 1.00 33.30 H new ATOM 0 HA TYR A 2 -0.093 1.687 -3.970 1.00 71.45 H new ATOM 0 HB2 TYR A 2 -1.075 -0.728 -3.518 1.00 52.10 H new ATOM 0 HB3 TYR A 2 -2.451 0.151 -2.881 1.00 52.10 H new ATOM 0 HD1 TYR A 2 -0.501 -0.586 -5.923 1.00 55.42 H new ATOM 0 HD2 TYR A 2 -3.916 1.431 -4.364 1.00 34.31 H new ATOM 0 HE1 TYR A 2 -1.364 -0.286 -8.202 1.00 31.30 H new ATOM 0 HE2 TYR A 2 -4.784 1.724 -6.641 1.00 55.31 H new ATOM 0 HH TYR A 2 -3.717 1.859 -9.024 1.00 34.11 H new ATOM 38 N PRO A 3 -0.817 3.627 -2.280 1.00 5.20 N ATOM 39 CA PRO A 3 -1.462 4.840 -1.769 1.00 5.31 C ATOM 40 C PRO A 3 -2.293 5.547 -2.834 1.00 0.42 C ATOM 41 O PRO A 3 -2.855 6.615 -2.589 1.00 74.01 O ATOM 42 CB PRO A 3 -0.281 5.717 -1.343 1.00 33.14 C ATOM 43 CG PRO A 3 0.858 5.252 -2.182 1.00 43.32 C ATOM 44 CD PRO A 3 0.644 3.779 -2.393 1.00 31.14 C ATOM 0 HA PRO A 3 -2.161 4.621 -0.962 1.00 5.31 H new ATOM 0 HB2 PRO A 3 -0.491 6.773 -1.511 1.00 33.14 H new ATOM 0 HB3 PRO A 3 -0.064 5.600 -0.281 1.00 33.14 H new ATOM 0 HG2 PRO A 3 0.883 5.783 -3.134 1.00 43.32 H new ATOM 0 HG3 PRO A 3 1.810 5.441 -1.686 1.00 43.32 H new ATOM 0 HD2 PRO A 3 1.007 3.456 -3.368 1.00 31.14 H new ATOM 0 HD3 PRO A 3 1.169 3.185 -1.645 1.00 31.14 H new ATOM 52 N PHE A 4 -2.367 4.945 -4.016 1.00 51.52 N ATOM 53 CA PHE A 4 -3.130 5.518 -5.119 1.00 40.31 C ATOM 54 C PHE A 4 -4.624 5.516 -4.806 1.00 65.25 C ATOM 55 O PHE A 4 -5.086 6.246 -3.931 1.00 12.31 O ATOM 56 CB PHE A 4 -2.866 4.738 -6.409 1.00 11.51 C ATOM 57 CG PHE A 4 -1.406 4.546 -6.705 1.00 33.10 C ATOM 58 CD1 PHE A 4 -0.699 3.508 -6.121 1.00 64.52 C ATOM 59 CD2 PHE A 4 -0.742 5.403 -7.567 1.00 62.24 C ATOM 60 CE1 PHE A 4 0.645 3.329 -6.391 1.00 70.33 C ATOM 61 CE2 PHE A 4 0.602 5.229 -7.842 1.00 33.33 C ATOM 62 CZ PHE A 4 1.296 4.190 -7.254 1.00 34.54 C ATOM 0 H PHE A 4 -1.908 4.061 -4.235 1.00 51.52 H new ATOM 0 HA PHE A 4 -2.807 6.550 -5.254 1.00 40.31 H new ATOM 0 HB2 PHE A 4 -3.346 3.762 -6.339 1.00 11.51 H new ATOM 0 HB3 PHE A 4 -3.332 5.263 -7.243 1.00 11.51 H new ATOM 0 HD1 PHE A 4 -1.203 2.831 -5.447 1.00 64.52 H new ATOM 0 HD2 PHE A 4 -1.280 6.217 -8.030 1.00 62.24 H new ATOM 0 HE1 PHE A 4 1.186 2.517 -5.928 1.00 70.33 H new ATOM 0 HE2 PHE A 4 1.108 5.905 -8.516 1.00 33.33 H new ATOM 0 HZ PHE A 4 2.345 4.051 -7.468 1.00 34.54 H new ATOM 72 N MET A 5 -5.372 4.689 -5.530 1.00 1.24 N ATOM 73 CA MET A 5 -6.813 4.591 -5.329 1.00 71.24 C ATOM 74 C MET A 5 -7.158 4.614 -3.844 1.00 14.42 C ATOM 75 O MET A 5 -8.174 5.182 -3.442 1.00 74.24 O ATOM 76 CB MET A 5 -7.352 3.310 -5.970 1.00 13.40 C ATOM 77 CG MET A 5 -8.211 3.561 -7.199 1.00 65.23 C ATOM 78 SD MET A 5 -8.358 2.104 -8.252 1.00 1.21 S ATOM 79 CE MET A 5 -9.944 1.462 -7.722 1.00 2.52 C ATOM 0 H MET A 5 -5.005 4.078 -6.260 1.00 1.24 H new ATOM 0 HA MET A 5 -7.281 5.453 -5.805 1.00 71.24 H new ATOM 0 HB2 MET A 5 -6.513 2.671 -6.247 1.00 13.40 H new ATOM 0 HB3 MET A 5 -7.939 2.763 -5.232 1.00 13.40 H new ATOM 0 HG2 MET A 5 -9.205 3.879 -6.884 1.00 65.23 H new ATOM 0 HG3 MET A 5 -7.782 4.380 -7.776 1.00 65.23 H new ATOM 0 HE1 MET A 5 -10.176 0.557 -8.284 1.00 2.52 H new ATOM 0 HE2 MET A 5 -9.905 1.229 -6.658 1.00 2.52 H new ATOM 0 HE3 MET A 5 -10.717 2.209 -7.901 1.00 2.52 H new ATOM 89 N TRP A 6 -6.308 3.995 -3.034 1.00 4.24 N ATOM 90 CA TRP A 6 -6.524 3.945 -1.592 1.00 41.40 C ATOM 91 C TRP A 6 -7.032 5.285 -1.071 1.00 51.32 C ATOM 92 O TRP A 6 -8.210 5.429 -0.745 1.00 64.02 O ATOM 93 CB TRP A 6 -5.228 3.563 -0.874 1.00 55.31 C ATOM 94 CG TRP A 6 -5.282 2.210 -0.232 1.00 12.21 C ATOM 95 CD1 TRP A 6 -4.759 1.048 -0.723 1.00 42.42 C ATOM 96 CD2 TRP A 6 -5.895 1.879 1.019 1.00 50.00 C ATOM 97 NE1 TRP A 6 -5.009 0.015 0.147 1.00 73.11 N ATOM 98 CE2 TRP A 6 -5.704 0.498 1.224 1.00 51.52 C ATOM 99 CE3 TRP A 6 -6.584 2.614 1.987 1.00 54.42 C ATOM 100 CZ2 TRP A 6 -6.179 -0.158 2.356 1.00 73.53 C ATOM 101 CZ3 TRP A 6 -7.056 1.961 3.109 1.00 23.24 C ATOM 102 CH2 TRP A 6 -6.851 0.586 3.287 1.00 41.11 C ATOM 0 H TRP A 6 -5.462 3.520 -3.350 1.00 4.24 H new ATOM 0 HA TRP A 6 -7.280 3.187 -1.389 1.00 41.40 H new ATOM 0 HB2 TRP A 6 -4.405 3.586 -1.588 1.00 55.31 H new ATOM 0 HB3 TRP A 6 -5.009 4.311 -0.112 1.00 55.31 H new ATOM 0 HD1 TRP A 6 -4.227 0.955 -1.658 1.00 42.42 H new ATOM 0 HE1 TRP A 6 -4.723 -0.955 0.013 1.00 73.11 H new ATOM 0 HE3 TRP A 6 -6.745 3.674 1.860 1.00 54.42 H new ATOM 0 HZ2 TRP A 6 -6.023 -1.218 2.495 1.00 73.53 H new ATOM 0 HZ3 TRP A 6 -7.592 2.520 3.862 1.00 23.24 H new ATOM 0 HH2 TRP A 6 -7.231 0.105 4.176 1.00 41.11 H new ATOM 113 N GLY A 7 -6.136 6.265 -0.996 1.00 21.32 N ATOM 114 CA GLY A 7 -6.514 7.580 -0.514 1.00 2.33 C ATOM 115 C GLY A 7 -6.809 8.548 -1.642 1.00 14.40 C ATOM 116 O GLY A 7 -7.217 9.684 -1.404 1.00 14.32 O ATOM 0 H GLY A 7 -5.155 6.171 -1.261 1.00 21.32 H new ATOM 0 HA2 GLY A 7 -7.394 7.491 0.124 1.00 2.33 H new ATOM 0 HA3 GLY A 7 -5.711 7.981 0.105 1.00 2.33 H new ATOM 120 N GLY A 8 -6.601 8.098 -2.876 1.00 15.42 N ATOM 121 CA GLY A 8 -6.852 8.946 -4.027 1.00 1.33 C ATOM 122 C GLY A 8 -5.776 8.818 -5.086 1.00 43.04 C ATOM 123 O GLY A 8 -4.760 9.511 -5.036 1.00 51.22 O ATOM 0 H GLY A 8 -6.263 7.162 -3.099 1.00 15.42 H new ATOM 0 HA2 GLY A 8 -7.818 8.687 -4.461 1.00 1.33 H new ATOM 0 HA3 GLY A 8 -6.916 9.985 -3.702 1.00 1.33 H new ATOM 127 N ALA A 9 -5.997 7.928 -6.048 1.00 32.42 N ATOM 128 CA ALA A 9 -5.038 7.711 -7.124 1.00 74.01 C ATOM 129 C ALA A 9 -4.608 9.033 -7.750 1.00 3.21 C ATOM 130 O ALA A 9 -5.444 9.866 -8.102 1.00 25.01 O ATOM 131 CB ALA A 9 -5.631 6.792 -8.182 1.00 54.42 C ATOM 0 H ALA A 9 -6.832 7.345 -6.104 1.00 32.42 H new ATOM 0 HA ALA A 9 -4.154 7.235 -6.699 1.00 74.01 H new ATOM 0 HB1 ALA A 9 -4.904 6.639 -8.980 1.00 54.42 H new ATOM 0 HB2 ALA A 9 -5.882 5.832 -7.731 1.00 54.42 H new ATOM 0 HB3 ALA A 9 -6.532 7.246 -8.595 1.00 54.42 H new ATOM 137 N TYR A 10 -3.300 9.220 -7.885 1.00 65.21 N ATOM 138 CA TYR A 10 -2.758 10.443 -8.466 1.00 21.33 C ATOM 139 C TYR A 10 -1.670 10.125 -9.487 1.00 52.53 C ATOM 140 O TYR A 10 -0.857 10.984 -9.832 1.00 53.11 O ATOM 141 CB TYR A 10 -2.194 11.347 -7.368 1.00 54.14 C ATOM 142 CG TYR A 10 -1.953 10.632 -6.058 1.00 74.44 C ATOM 143 CD1 TYR A 10 -1.394 9.360 -6.032 1.00 22.03 C ATOM 144 CD2 TYR A 10 -2.286 11.226 -4.848 1.00 1.34 C ATOM 145 CE1 TYR A 10 -1.172 8.702 -4.837 1.00 73.03 C ATOM 146 CE2 TYR A 10 -2.067 10.576 -3.649 1.00 3.55 C ATOM 147 CZ TYR A 10 -1.510 9.315 -3.649 1.00 21.55 C ATOM 148 OH TYR A 10 -1.291 8.663 -2.456 1.00 53.22 O ATOM 0 H TYR A 10 -2.595 8.540 -7.600 1.00 65.21 H new ATOM 0 HA TYR A 10 -3.569 10.964 -8.976 1.00 21.33 H new ATOM 0 HB2 TYR A 10 -1.256 11.781 -7.713 1.00 54.14 H new ATOM 0 HB3 TYR A 10 -2.884 12.173 -7.199 1.00 54.14 H new ATOM 0 HD1 TYR A 10 -1.129 8.878 -6.961 1.00 22.03 H new ATOM 0 HD2 TYR A 10 -2.724 12.213 -4.844 1.00 1.34 H new ATOM 0 HE1 TYR A 10 -0.736 7.714 -4.834 1.00 73.03 H new ATOM 0 HE2 TYR A 10 -2.331 11.053 -2.717 1.00 3.55 H new ATOM 0 HH TYR A 10 -1.978 7.976 -2.328 1.00 53.22 H new ATOM 158 N CYS A 11 -1.662 8.887 -9.968 1.00 14.12 N ATOM 159 CA CYS A 11 -0.675 8.454 -10.950 1.00 51.44 C ATOM 160 C CYS A 11 -1.351 7.777 -12.138 1.00 42.33 C ATOM 161 O CYS A 11 -1.837 8.444 -13.053 1.00 25.25 O ATOM 162 CB CYS A 11 0.330 7.498 -10.307 1.00 3.30 C ATOM 163 SG CYS A 11 1.585 8.318 -9.295 1.00 62.35 S ATOM 0 H CYS A 11 -2.328 8.165 -9.694 1.00 14.12 H new ATOM 0 HA CYS A 11 -0.146 9.336 -11.310 1.00 51.44 H new ATOM 0 HB2 CYS A 11 -0.211 6.782 -9.687 1.00 3.30 H new ATOM 0 HB3 CYS A 11 0.827 6.928 -11.092 1.00 3.30 H new ATOM 0 HG CYS A 11 2.387 7.427 -8.792 1.00 62.35 H new ATOM 169 N PHE A 12 -1.377 6.449 -12.119 1.00 62.23 N ATOM 170 CA PHE A 12 -1.990 5.681 -13.196 1.00 75.33 C ATOM 171 C PHE A 12 -3.397 6.190 -13.495 1.00 15.45 C ATOM 172 O PHE A 12 -3.963 5.902 -14.550 1.00 42.31 O ATOM 173 CB PHE A 12 -2.041 4.196 -12.828 1.00 40.40 C ATOM 174 CG PHE A 12 -3.050 3.877 -11.762 1.00 4.32 C ATOM 175 CD1 PHE A 12 -3.156 4.671 -10.631 1.00 35.31 C ATOM 176 CD2 PHE A 12 -3.891 2.784 -11.890 1.00 65.42 C ATOM 177 CE1 PHE A 12 -4.084 4.380 -9.648 1.00 2.10 C ATOM 178 CE2 PHE A 12 -4.820 2.488 -10.911 1.00 0.31 C ATOM 179 CZ PHE A 12 -4.916 3.287 -9.788 1.00 21.22 C ATOM 0 H PHE A 12 -0.981 5.882 -11.369 1.00 62.23 H new ATOM 0 HA PHE A 12 -1.379 5.806 -14.090 1.00 75.33 H new ATOM 0 HB2 PHE A 12 -2.273 3.616 -13.721 1.00 40.40 H new ATOM 0 HB3 PHE A 12 -1.054 3.880 -12.490 1.00 40.40 H new ATOM 0 HD1 PHE A 12 -2.507 5.526 -10.516 1.00 35.31 H new ATOM 0 HD2 PHE A 12 -3.820 2.156 -12.765 1.00 65.42 H new ATOM 0 HE1 PHE A 12 -4.158 5.007 -8.772 1.00 2.10 H new ATOM 0 HE2 PHE A 12 -5.470 1.633 -11.023 1.00 0.31 H new ATOM 0 HZ PHE A 12 -5.641 3.057 -9.021 1.00 21.22 H new ATOM 189 N CYS A 13 -3.956 6.948 -12.558 1.00 14.24 N ATOM 190 CA CYS A 13 -5.298 7.498 -12.718 1.00 70.43 C ATOM 191 C CYS A 13 -5.242 8.994 -13.008 1.00 63.11 C ATOM 192 O CYS A 13 -6.221 9.586 -13.462 1.00 32.21 O ATOM 193 CB CYS A 13 -6.131 7.240 -11.462 1.00 1.12 C ATOM 194 SG CYS A 13 -6.785 5.559 -11.341 1.00 72.15 S ATOM 0 H CYS A 13 -3.501 7.196 -11.679 1.00 14.24 H new ATOM 0 HA CYS A 13 -5.769 7.000 -13.566 1.00 70.43 H new ATOM 0 HB2 CYS A 13 -5.518 7.444 -10.584 1.00 1.12 H new ATOM 0 HB3 CYS A 13 -6.963 7.944 -11.440 1.00 1.12 H new ATOM 0 HG CYS A 13 -5.964 4.822 -10.653 1.00 72.15 H new ATOM 200 N ASP A 14 -4.090 9.600 -12.742 1.00 21.35 N ATOM 201 CA ASP A 14 -3.906 11.028 -12.973 1.00 64.30 C ATOM 202 C ASP A 14 -2.711 11.280 -13.888 1.00 12.22 C ATOM 203 O ASP A 14 -2.822 11.987 -14.889 1.00 72.00 O ATOM 204 CB ASP A 14 -3.710 11.760 -11.645 1.00 13.43 C ATOM 205 CG ASP A 14 -4.936 12.554 -11.236 1.00 24.14 C ATOM 206 OD1 ASP A 14 -6.035 11.964 -11.184 1.00 73.34 O ATOM 207 OD2 ASP A 14 -4.795 13.765 -10.966 1.00 21.22 O ATOM 0 H ASP A 14 -3.270 9.125 -12.366 1.00 21.35 H new ATOM 0 HA ASP A 14 -4.802 11.411 -13.461 1.00 64.30 H new ATOM 0 HB2 ASP A 14 -3.473 11.036 -10.866 1.00 13.43 H new ATOM 0 HB3 ASP A 14 -2.856 12.432 -11.726 1.00 13.43 H new ATOM 212 N ALA A 15 -1.569 10.698 -13.536 1.00 13.42 N ATOM 213 CA ALA A 15 -0.355 10.859 -14.325 1.00 43.53 C ATOM 214 C ALA A 15 -0.647 10.725 -15.816 1.00 11.31 C ATOM 215 O ALA A 15 -0.292 11.597 -16.608 1.00 5.42 O ATOM 216 CB ALA A 15 0.692 9.842 -13.897 1.00 60.31 C ATOM 0 H ALA A 15 -1.460 10.111 -12.709 1.00 13.42 H new ATOM 0 HA ALA A 15 0.034 11.861 -14.146 1.00 43.53 H new ATOM 0 HB1 ALA A 15 1.594 9.974 -14.495 1.00 60.31 H new ATOM 0 HB2 ALA A 15 0.931 9.987 -12.843 1.00 60.31 H new ATOM 0 HB3 ALA A 15 0.303 8.835 -14.045 1.00 60.31 H new ATOM 222 N GLU A 16 -1.296 9.627 -16.191 1.00 11.34 N ATOM 223 CA GLU A 16 -1.634 9.380 -17.587 1.00 71.43 C ATOM 224 C GLU A 16 -2.870 10.176 -17.997 1.00 63.44 C ATOM 225 O GLU A 16 -3.076 10.458 -19.177 1.00 22.40 O ATOM 226 CB GLU A 16 -1.875 7.887 -17.820 1.00 34.43 C ATOM 227 CG GLU A 16 -1.554 7.431 -19.233 1.00 62.20 C ATOM 228 CD GLU A 16 -0.109 6.998 -19.392 1.00 11.21 C ATOM 229 OE1 GLU A 16 0.665 7.145 -18.423 1.00 51.52 O ATOM 230 OE2 GLU A 16 0.247 6.512 -20.486 1.00 31.23 O ATOM 0 H GLU A 16 -1.598 8.895 -15.548 1.00 11.34 H new ATOM 0 HA GLU A 16 -0.794 9.705 -18.200 1.00 71.43 H new ATOM 0 HB2 GLU A 16 -1.269 7.316 -17.117 1.00 34.43 H new ATOM 0 HB3 GLU A 16 -2.918 7.658 -17.602 1.00 34.43 H new ATOM 0 HG2 GLU A 16 -2.209 6.602 -19.501 1.00 62.20 H new ATOM 0 HG3 GLU A 16 -1.765 8.242 -19.929 1.00 62.20 H new