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+ 179:sc= -0.374 (180deg=-0.378) USER MOD Single : A 2 TYR OH : rot -118:sc= 1.32 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot -77:sc= 0.392 USER MOD Single : A 11 CYS SG : rot 172:sc= -0.419 USER MOD Single : A 13 CYS SG : rot 95:sc= 1.91 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.462 0.096 0.006 1.00 71.44 N ATOM 2 CA VAL A 1 2.257 0.180 -1.214 1.00 35.51 C ATOM 3 C VAL A 1 1.438 0.753 -2.365 1.00 74.41 C ATOM 4 O VAL A 1 1.985 1.144 -3.396 1.00 64.31 O ATOM 5 CB VAL A 1 2.802 -1.201 -1.624 1.00 65.02 C ATOM 6 CG1 VAL A 1 1.661 -2.145 -1.970 1.00 64.40 C ATOM 7 CG2 VAL A 1 3.767 -1.066 -2.793 1.00 32.31 C ATOM 0 H1 VAL A 1 2.039 -0.313 0.769 1.00 71.44 H new ATOM 0 H2 VAL A 1 1.148 1.048 0.282 1.00 71.44 H new ATOM 0 H3 VAL A 1 0.632 -0.507 -0.162 1.00 71.44 H new ATOM 0 HA VAL A 1 3.094 0.845 -1.002 1.00 35.51 H new ATOM 0 HB VAL A 1 3.346 -1.623 -0.779 1.00 65.02 H new ATOM 0 HG11 VAL A 1 2.066 -3.115 -2.257 1.00 64.40 H new ATOM 0 HG12 VAL A 1 1.012 -2.265 -1.102 1.00 64.40 H new ATOM 0 HG13 VAL A 1 1.086 -1.732 -2.799 1.00 64.40 H new ATOM 0 HG21 VAL A 1 4.143 -2.051 -3.070 1.00 32.31 H new ATOM 0 HG22 VAL A 1 3.249 -0.623 -3.643 1.00 32.31 H new ATOM 0 HG23 VAL A 1 4.602 -0.427 -2.504 1.00 32.31 H new ATOM 17 N TYR A 2 0.123 0.800 -2.182 1.00 72.32 N ATOM 18 CA TYR A 2 -0.773 1.323 -3.207 1.00 10.55 C ATOM 19 C TYR A 2 -1.569 2.513 -2.678 1.00 33.43 C ATOM 20 O TYR A 2 -2.796 2.476 -2.576 1.00 23.53 O ATOM 21 CB TYR A 2 -1.728 0.229 -3.687 1.00 2.22 C ATOM 22 CG TYR A 2 -2.242 0.448 -5.092 1.00 14.35 C ATOM 23 CD1 TYR A 2 -1.542 -0.030 -6.192 1.00 2.11 C ATOM 24 CD2 TYR A 2 -3.430 1.133 -5.318 1.00 72.12 C ATOM 25 CE1 TYR A 2 -2.008 0.169 -7.477 1.00 20.21 C ATOM 26 CE2 TYR A 2 -3.905 1.335 -6.600 1.00 22.11 C ATOM 27 CZ TYR A 2 -3.190 0.851 -7.676 1.00 1.52 C ATOM 28 OH TYR A 2 -3.658 1.050 -8.954 1.00 54.23 O ATOM 0 H TYR A 2 -0.346 0.482 -1.334 1.00 72.32 H new ATOM 0 HA TYR A 2 -0.166 1.659 -4.047 1.00 10.55 H new ATOM 0 HB2 TYR A 2 -1.217 -0.733 -3.642 1.00 2.22 H new ATOM 0 HB3 TYR A 2 -2.575 0.173 -3.004 1.00 2.22 H new ATOM 0 HD1 TYR A 2 -0.617 -0.567 -6.040 1.00 2.11 H new ATOM 0 HD2 TYR A 2 -3.991 1.514 -4.478 1.00 72.12 H new ATOM 0 HE1 TYR A 2 -1.450 -0.207 -8.321 1.00 20.21 H new ATOM 0 HE2 TYR A 2 -4.830 1.869 -6.759 1.00 22.11 H new ATOM 0 HH TYR A 2 -3.703 2.011 -9.140 1.00 54.23 H new ATOM 38 N PRO A 3 -0.856 3.595 -2.333 1.00 63.21 N ATOM 39 CA PRO A 3 -1.474 4.817 -1.810 1.00 23.20 C ATOM 40 C PRO A 3 -2.274 5.562 -2.872 1.00 54.03 C ATOM 41 O PRO A 3 -2.810 6.641 -2.617 1.00 74.31 O ATOM 42 CB PRO A 3 -0.275 5.655 -1.358 1.00 32.11 C ATOM 43 CG PRO A 3 0.861 5.173 -2.193 1.00 34.33 C ATOM 44 CD PRO A 3 0.609 3.709 -2.428 1.00 43.02 C ATOM 0 HA PRO A 3 -2.188 4.604 -1.014 1.00 23.20 H new ATOM 0 HB2 PRO A 3 -0.455 6.719 -1.511 1.00 32.11 H new ATOM 0 HB3 PRO A 3 -0.073 5.516 -0.296 1.00 32.11 H new ATOM 0 HG2 PRO A 3 0.911 5.717 -3.136 1.00 34.33 H new ATOM 0 HG3 PRO A 3 1.813 5.329 -1.685 1.00 34.33 H new ATOM 0 HD2 PRO A 3 0.974 3.390 -3.404 1.00 43.02 H new ATOM 0 HD3 PRO A 3 1.109 3.091 -1.683 1.00 43.02 H new ATOM 52 N PHE A 4 -2.352 4.980 -4.065 1.00 14.15 N ATOM 53 CA PHE A 4 -3.088 5.590 -5.166 1.00 62.23 C ATOM 54 C PHE A 4 -4.584 5.620 -4.870 1.00 54.32 C ATOM 55 O PHE A 4 -5.039 6.350 -3.990 1.00 1.40 O ATOM 56 CB PHE A 4 -2.829 4.824 -6.466 1.00 0.54 C ATOM 57 CG PHE A 4 -1.371 4.599 -6.748 1.00 52.14 C ATOM 58 CD1 PHE A 4 -0.697 3.534 -6.173 1.00 71.24 C ATOM 59 CD2 PHE A 4 -0.675 5.452 -7.589 1.00 50.15 C ATOM 60 CE1 PHE A 4 0.645 3.325 -6.431 1.00 75.33 C ATOM 61 CE2 PHE A 4 0.667 5.248 -7.852 1.00 33.25 C ATOM 62 CZ PHE A 4 1.327 4.182 -7.272 1.00 71.03 C ATOM 0 H PHE A 4 -1.915 4.087 -4.293 1.00 14.15 H new ATOM 0 HA PHE A 4 -2.738 6.616 -5.280 1.00 62.23 H new ATOM 0 HB2 PHE A 4 -3.335 3.860 -6.417 1.00 0.54 H new ATOM 0 HB3 PHE A 4 -3.271 5.374 -7.297 1.00 0.54 H new ATOM 0 HD1 PHE A 4 -1.226 2.860 -5.516 1.00 71.24 H new ATOM 0 HD2 PHE A 4 -1.187 6.287 -8.045 1.00 50.15 H new ATOM 0 HE1 PHE A 4 1.160 2.492 -5.975 1.00 75.33 H new ATOM 0 HE2 PHE A 4 1.198 5.921 -8.509 1.00 33.25 H new ATOM 0 HZ PHE A 4 2.375 4.019 -7.476 1.00 71.03 H new ATOM 72 N MET A 5 -5.345 4.822 -5.613 1.00 3.33 N ATOM 73 CA MET A 5 -6.790 4.757 -5.430 1.00 10.12 C ATOM 74 C MET A 5 -7.152 4.768 -3.948 1.00 5.31 C ATOM 75 O MET A 5 -8.158 5.354 -3.550 1.00 12.33 O ATOM 76 CB MET A 5 -7.354 3.500 -6.095 1.00 25.33 C ATOM 77 CG MET A 5 -8.193 3.789 -7.329 1.00 23.13 C ATOM 78 SD MET A 5 -9.945 3.981 -6.948 1.00 5.41 S ATOM 79 CE MET A 5 -10.665 3.827 -8.580 1.00 61.35 C ATOM 0 H MET A 5 -4.985 4.212 -6.347 1.00 3.33 H new ATOM 0 HA MET A 5 -7.230 5.637 -5.900 1.00 10.12 H new ATOM 0 HB2 MET A 5 -6.529 2.844 -6.372 1.00 25.33 H new ATOM 0 HB3 MET A 5 -7.962 2.958 -5.371 1.00 25.33 H new ATOM 0 HG2 MET A 5 -7.827 4.698 -7.808 1.00 23.13 H new ATOM 0 HG3 MET A 5 -8.068 2.978 -8.047 1.00 23.13 H new ATOM 0 HE1 MET A 5 -11.748 3.924 -8.510 1.00 61.35 H new ATOM 0 HE2 MET A 5 -10.271 4.611 -9.227 1.00 61.35 H new ATOM 0 HE3 MET A 5 -10.414 2.852 -8.998 1.00 61.35 H new ATOM 89 N TRP A 6 -6.325 4.118 -3.137 1.00 70.53 N ATOM 90 CA TRP A 6 -6.559 4.053 -1.699 1.00 62.10 C ATOM 91 C TRP A 6 -7.037 5.398 -1.164 1.00 50.23 C ATOM 92 O TRP A 6 -8.214 5.569 -0.851 1.00 54.55 O ATOM 93 CB TRP A 6 -5.282 3.626 -0.973 1.00 11.02 C ATOM 94 CG TRP A 6 -5.378 2.264 -0.354 1.00 44.14 C ATOM 95 CD1 TRP A 6 -4.881 1.097 -0.861 1.00 52.24 C ATOM 96 CD2 TRP A 6 -6.010 1.928 0.885 1.00 0.34 C ATOM 97 NE1 TRP A 6 -5.167 0.056 -0.011 1.00 41.14 N ATOM 98 CE2 TRP A 6 -5.858 0.540 1.068 1.00 62.20 C ATOM 99 CE3 TRP A 6 -6.688 2.665 1.860 1.00 1.30 C ATOM 100 CZ2 TRP A 6 -6.360 -0.123 2.184 1.00 33.34 C ATOM 101 CZ3 TRP A 6 -7.186 2.006 2.967 1.00 32.33 C ATOM 102 CH2 TRP A 6 -7.020 0.623 3.123 1.00 42.03 C ATOM 0 H TRP A 6 -5.487 3.629 -3.451 1.00 70.53 H new ATOM 0 HA TRP A 6 -7.338 3.313 -1.516 1.00 62.10 H new ATOM 0 HB2 TRP A 6 -4.450 3.639 -1.677 1.00 11.02 H new ATOM 0 HB3 TRP A 6 -5.053 4.355 -0.196 1.00 11.02 H new ATOM 0 HD1 TRP A 6 -4.343 1.006 -1.793 1.00 52.24 H new ATOM 0 HE1 TRP A 6 -4.907 -0.919 -0.159 1.00 41.14 H new ATOM 0 HE3 TRP A 6 -6.820 3.731 1.750 1.00 1.30 H new ATOM 0 HZ2 TRP A 6 -6.233 -1.189 2.305 1.00 33.34 H new ATOM 0 HZ3 TRP A 6 -7.712 2.566 3.726 1.00 32.33 H new ATOM 0 HH2 TRP A 6 -7.420 0.137 4.000 1.00 42.03 H new ATOM 113 N GLY A 7 -6.115 6.351 -1.062 1.00 14.31 N ATOM 114 CA GLY A 7 -6.464 7.669 -0.564 1.00 45.45 C ATOM 115 C GLY A 7 -6.722 8.661 -1.681 1.00 72.15 C ATOM 116 O GLY A 7 -7.101 9.804 -1.431 1.00 1.33 O ATOM 0 H GLY A 7 -5.134 6.234 -1.315 1.00 14.31 H new ATOM 0 HA2 GLY A 7 -7.352 7.594 0.063 1.00 45.45 H new ATOM 0 HA3 GLY A 7 -5.658 8.040 0.069 1.00 45.45 H new ATOM 120 N GLY A 8 -6.516 8.223 -2.920 1.00 24.43 N ATOM 121 CA GLY A 8 -6.732 9.093 -4.061 1.00 12.05 C ATOM 122 C GLY A 8 -5.647 8.955 -5.110 1.00 22.33 C ATOM 123 O GLY A 8 -4.615 9.620 -5.036 1.00 5.41 O ATOM 0 H GLY A 8 -6.203 7.281 -3.153 1.00 24.43 H new ATOM 0 HA2 GLY A 8 -7.698 8.864 -4.510 1.00 12.05 H new ATOM 0 HA3 GLY A 8 -6.775 10.128 -3.722 1.00 12.05 H new ATOM 127 N ALA A 9 -5.880 8.086 -6.089 1.00 5.45 N ATOM 128 CA ALA A 9 -4.914 7.863 -7.157 1.00 43.01 C ATOM 129 C ALA A 9 -4.443 9.184 -7.756 1.00 63.23 C ATOM 130 O ALA A 9 -5.253 10.043 -8.105 1.00 32.35 O ATOM 131 CB ALA A 9 -5.517 6.977 -8.237 1.00 23.32 C ATOM 0 H ALA A 9 -6.729 7.526 -6.164 1.00 5.45 H new ATOM 0 HA ALA A 9 -4.047 7.358 -6.730 1.00 43.01 H new ATOM 0 HB1 ALA A 9 -4.785 6.819 -9.029 1.00 23.32 H new ATOM 0 HB2 ALA A 9 -5.798 6.016 -7.805 1.00 23.32 H new ATOM 0 HB3 ALA A 9 -6.401 7.460 -8.652 1.00 23.32 H new ATOM 137 N TYR A 10 -3.129 9.340 -7.873 1.00 23.20 N ATOM 138 CA TYR A 10 -2.550 10.558 -8.427 1.00 61.23 C ATOM 139 C TYR A 10 -1.457 10.230 -9.440 1.00 71.20 C ATOM 140 O TYR A 10 -0.618 11.073 -9.759 1.00 63.42 O ATOM 141 CB TYR A 10 -1.979 11.431 -7.309 1.00 23.13 C ATOM 142 CG TYR A 10 -1.770 10.689 -6.008 1.00 63.21 C ATOM 143 CD1 TYR A 10 -1.242 9.403 -5.996 1.00 43.52 C ATOM 144 CD2 TYR A 10 -2.101 11.272 -4.791 1.00 61.04 C ATOM 145 CE1 TYR A 10 -1.050 8.721 -4.810 1.00 45.15 C ATOM 146 CE2 TYR A 10 -1.911 10.598 -3.601 1.00 21.22 C ATOM 147 CZ TYR A 10 -1.385 9.323 -3.615 1.00 72.45 C ATOM 148 OH TYR A 10 -1.196 8.647 -2.432 1.00 4.13 O ATOM 0 H TYR A 10 -2.445 8.638 -7.592 1.00 23.20 H new ATOM 0 HA TYR A 10 -3.342 11.106 -8.938 1.00 61.23 H new ATOM 0 HB2 TYR A 10 -1.027 11.849 -7.636 1.00 23.13 H new ATOM 0 HB3 TYR A 10 -2.652 12.270 -7.135 1.00 23.13 H new ATOM 0 HD1 TYR A 10 -0.977 8.929 -6.930 1.00 43.52 H new ATOM 0 HD2 TYR A 10 -2.514 12.270 -4.776 1.00 61.04 H new ATOM 0 HE1 TYR A 10 -0.640 7.722 -4.818 1.00 45.15 H new ATOM 0 HE2 TYR A 10 -2.173 11.067 -2.664 1.00 21.22 H new ATOM 0 HH TYR A 10 -1.910 7.986 -2.315 1.00 4.13 H new ATOM 158 N CYS A 11 -1.475 9.000 -9.942 1.00 2.02 N ATOM 159 CA CYS A 11 -0.486 8.559 -10.919 1.00 22.51 C ATOM 160 C CYS A 11 -1.163 7.919 -12.127 1.00 22.23 C ATOM 161 O CYS A 11 -1.621 8.613 -13.035 1.00 30.24 O ATOM 162 CB CYS A 11 0.486 7.566 -10.279 1.00 2.31 C ATOM 163 SG CYS A 11 1.748 8.336 -9.237 1.00 51.25 S ATOM 0 H CYS A 11 -2.163 8.291 -9.689 1.00 2.02 H new ATOM 0 HA CYS A 11 0.069 9.434 -11.257 1.00 22.51 H new ATOM 0 HB2 CYS A 11 -0.081 6.854 -9.679 1.00 2.31 H new ATOM 0 HB3 CYS A 11 0.979 6.997 -11.067 1.00 2.31 H new ATOM 0 HG CYS A 11 2.412 7.413 -8.606 1.00 51.25 H new ATOM 169 N PHE A 12 -1.221 6.591 -12.132 1.00 3.23 N ATOM 170 CA PHE A 12 -1.839 5.857 -13.229 1.00 51.15 C ATOM 171 C PHE A 12 -3.228 6.408 -13.538 1.00 51.30 C ATOM 172 O PHE A 12 -3.783 6.158 -14.609 1.00 11.52 O ATOM 173 CB PHE A 12 -1.933 4.369 -12.887 1.00 33.12 C ATOM 174 CG PHE A 12 -2.963 4.059 -11.838 1.00 40.21 C ATOM 175 CD1 PHE A 12 -3.063 4.837 -10.696 1.00 34.12 C ATOM 176 CD2 PHE A 12 -3.830 2.990 -11.994 1.00 73.14 C ATOM 177 CE1 PHE A 12 -4.010 4.555 -9.729 1.00 31.10 C ATOM 178 CE2 PHE A 12 -4.779 2.703 -11.031 1.00 51.43 C ATOM 179 CZ PHE A 12 -4.868 3.486 -9.897 1.00 34.03 C ATOM 0 H PHE A 12 -0.847 6.002 -11.388 1.00 3.23 H new ATOM 0 HA PHE A 12 -1.213 5.980 -14.113 1.00 51.15 H new ATOM 0 HB2 PHE A 12 -2.169 3.810 -13.793 1.00 33.12 H new ATOM 0 HB3 PHE A 12 -0.959 4.021 -12.543 1.00 33.12 H new ATOM 0 HD1 PHE A 12 -2.393 5.673 -10.560 1.00 34.12 H new ATOM 0 HD2 PHE A 12 -3.764 2.374 -12.878 1.00 73.14 H new ATOM 0 HE1 PHE A 12 -4.079 5.170 -8.844 1.00 31.10 H new ATOM 0 HE2 PHE A 12 -5.450 1.867 -11.165 1.00 51.43 H new ATOM 0 HZ PHE A 12 -5.608 3.263 -9.142 1.00 34.03 H new ATOM 189 N CYS A 13 -3.784 7.158 -12.593 1.00 4.22 N ATOM 190 CA CYS A 13 -5.109 7.744 -12.762 1.00 4.31 C ATOM 191 C CYS A 13 -5.011 9.244 -13.022 1.00 4.13 C ATOM 192 O CYS A 13 -5.972 9.871 -13.468 1.00 5.00 O ATOM 193 CB CYS A 13 -5.966 7.484 -11.523 1.00 11.14 C ATOM 194 SG CYS A 13 -6.664 5.818 -11.444 1.00 63.23 S ATOM 0 H CYS A 13 -3.338 7.375 -11.702 1.00 4.22 H new ATOM 0 HA CYS A 13 -5.580 7.274 -13.625 1.00 4.31 H new ATOM 0 HB2 CYS A 13 -5.360 7.655 -10.633 1.00 11.14 H new ATOM 0 HB3 CYS A 13 -6.780 8.209 -11.499 1.00 11.14 H new ATOM 0 HG CYS A 13 -5.884 5.054 -10.739 1.00 63.23 H new ATOM 200 N ASP A 14 -3.844 9.813 -12.738 1.00 13.20 N ATOM 201 CA ASP A 14 -3.620 11.240 -12.940 1.00 75.02 C ATOM 202 C ASP A 14 -2.406 11.478 -13.832 1.00 51.42 C ATOM 203 O ASP A 14 -2.488 12.194 -14.830 1.00 64.11 O ATOM 204 CB ASP A 14 -3.427 11.943 -11.596 1.00 13.31 C ATOM 205 CG ASP A 14 -4.635 12.767 -11.194 1.00 72.34 C ATOM 206 OD1 ASP A 14 -5.767 12.362 -11.532 1.00 32.04 O ATOM 207 OD2 ASP A 14 -4.448 13.817 -10.544 1.00 35.51 O ATOM 0 H ASP A 14 -3.039 9.308 -12.367 1.00 13.20 H new ATOM 0 HA ASP A 14 -4.499 11.654 -13.435 1.00 75.02 H new ATOM 0 HB2 ASP A 14 -3.226 11.199 -10.826 1.00 13.31 H new ATOM 0 HB3 ASP A 14 -2.551 12.590 -11.650 1.00 13.31 H new ATOM 212 N ALA A 15 -1.281 10.875 -13.465 1.00 24.14 N ATOM 213 CA ALA A 15 -0.050 11.021 -14.232 1.00 22.23 C ATOM 214 C ALA A 15 -0.328 10.974 -15.730 1.00 51.43 C ATOM 215 O ALA A 15 0.119 11.841 -16.480 1.00 51.34 O ATOM 216 CB ALA A 15 0.945 9.937 -13.844 1.00 4.10 C ATOM 0 H ALA A 15 -1.196 10.280 -12.641 1.00 24.14 H new ATOM 0 HA ALA A 15 0.381 11.995 -13.999 1.00 22.23 H new ATOM 0 HB1 ALA A 15 1.860 10.058 -14.424 1.00 4.10 H new ATOM 0 HB2 ALA A 15 1.176 10.018 -12.782 1.00 4.10 H new ATOM 0 HB3 ALA A 15 0.513 8.957 -14.047 1.00 4.10 H new ATOM 222 N GLU A 16 -1.068 9.957 -16.159 1.00 35.21 N ATOM 223 CA GLU A 16 -1.404 9.798 -17.569 1.00 32.00 C ATOM 224 C GLU A 16 -2.809 10.319 -17.856 1.00 14.33 C ATOM 225 O GLU A 16 -3.127 10.689 -18.985 1.00 40.32 O ATOM 226 CB GLU A 16 -1.301 8.327 -17.978 1.00 44.22 C ATOM 227 CG GLU A 16 -0.950 8.126 -19.443 1.00 12.30 C ATOM 228 CD GLU A 16 -0.781 6.664 -19.807 1.00 4.10 C ATOM 229 OE1 GLU A 16 -1.805 5.967 -19.959 1.00 13.12 O ATOM 230 OE2 GLU A 16 0.378 6.217 -19.940 1.00 41.12 O ATOM 0 H GLU A 16 -1.446 9.231 -15.551 1.00 35.21 H new ATOM 0 HA GLU A 16 -0.692 10.381 -18.153 1.00 32.00 H new ATOM 0 HB2 GLU A 16 -0.546 7.839 -17.362 1.00 44.22 H new ATOM 0 HB3 GLU A 16 -2.250 7.833 -17.769 1.00 44.22 H new ATOM 0 HG2 GLU A 16 -1.732 8.563 -20.063 1.00 12.30 H new ATOM 0 HG3 GLU A 16 -0.028 8.662 -19.669 1.00 12.30 H new