USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 115 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 4 THR OG1 : rot 180:sc= 0.136 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N PHE A 3 0.731 -1.406 -6.210 1.00 62.31 N ATOM 33 CA PHE A 3 1.498 -1.753 -7.401 1.00 51.12 C ATOM 34 C PHE A 3 1.177 -3.172 -7.861 1.00 70.15 C ATOM 35 O PHE A 3 1.283 -3.493 -9.045 1.00 13.54 O ATOM 36 CB PHE A 3 2.997 -1.622 -7.122 1.00 44.04 C ATOM 37 CG PHE A 3 3.843 -1.660 -8.362 1.00 70.53 C ATOM 38 CD1 PHE A 3 4.070 -0.508 -9.098 1.00 73.23 C ATOM 39 CD2 PHE A 3 4.410 -2.849 -8.794 1.00 23.23 C ATOM 40 CE1 PHE A 3 4.847 -0.541 -10.240 1.00 12.44 C ATOM 41 CE2 PHE A 3 5.190 -2.888 -9.935 1.00 35.24 C ATOM 42 CZ PHE A 3 5.408 -1.730 -10.659 1.00 12.31 C ATOM 0 HA PHE A 3 1.221 -1.061 -8.196 1.00 51.12 H new ATOM 0 HB2 PHE A 3 3.180 -0.685 -6.596 1.00 44.04 H new ATOM 0 HB3 PHE A 3 3.306 -2.428 -6.456 1.00 44.04 H new ATOM 0 HD1 PHE A 3 3.635 0.426 -8.775 1.00 73.23 H new ATOM 0 HD2 PHE A 3 4.240 -3.756 -8.233 1.00 23.23 H new ATOM 0 HE1 PHE A 3 5.015 0.364 -10.805 1.00 12.44 H new ATOM 0 HE2 PHE A 3 5.628 -3.820 -10.260 1.00 35.24 H new ATOM 0 HZ PHE A 3 6.016 -1.756 -11.551 1.00 12.31 H new ATOM 52 N THR A 4 0.784 -4.020 -6.915 1.00 21.32 N ATOM 53 CA THR A 4 0.449 -5.405 -7.221 1.00 32.22 C ATOM 54 C THR A 4 -0.807 -5.489 -8.082 1.00 1.21 C ATOM 55 O THR A 4 -1.006 -6.458 -8.814 1.00 75.11 O ATOM 56 CB THR A 4 0.234 -6.227 -5.937 1.00 21.43 C ATOM 57 OG1 THR A 4 0.733 -5.509 -4.804 1.00 52.55 O ATOM 58 CG2 THR A 4 0.932 -7.576 -6.036 1.00 53.31 C ATOM 0 H THR A 4 0.690 -3.771 -5.930 1.00 21.32 H new ATOM 0 HA THR A 4 1.292 -5.821 -7.772 1.00 32.22 H new ATOM 0 HB THR A 4 -0.836 -6.396 -5.816 1.00 21.43 H new ATOM 0 HG1 THR A 4 0.590 -6.039 -3.992 1.00 52.55 H new ATOM 0 HG21 THR A 4 0.767 -8.140 -5.118 1.00 53.31 H new ATOM 0 HG22 THR A 4 0.529 -8.133 -6.881 1.00 53.31 H new ATOM 0 HG23 THR A 4 2.002 -7.423 -6.180 1.00 53.31 H new ATOM 66 N LYS A 5 -1.652 -4.468 -7.989 1.00 62.41 N ATOM 67 CA LYS A 5 -2.887 -4.424 -8.760 1.00 33.02 C ATOM 68 C LYS A 5 -2.599 -4.498 -10.257 1.00 41.21 C ATOM 69 O LYS A 5 -3.446 -4.921 -11.041 1.00 31.14 O ATOM 70 CB LYS A 5 -3.666 -3.145 -8.443 1.00 65.11 C ATOM 71 CG LYS A 5 -4.370 -3.179 -7.098 1.00 51.22 C ATOM 72 CD LYS A 5 -5.870 -2.985 -7.246 1.00 52.44 C ATOM 73 CE LYS A 5 -6.483 -2.401 -5.983 1.00 60.43 C ATOM 74 NZ LYS A 5 -6.654 -0.925 -6.079 1.00 61.31 N ATOM 0 H LYS A 5 -1.503 -3.659 -7.386 1.00 62.41 H new ATOM 0 HA LYS A 5 -3.490 -5.288 -8.481 1.00 33.02 H new ATOM 0 HB2 LYS A 5 -2.981 -2.298 -8.463 1.00 65.11 H new ATOM 0 HB3 LYS A 5 -4.405 -2.976 -9.226 1.00 65.11 H new ATOM 0 HG2 LYS A 5 -4.173 -4.132 -6.607 1.00 51.22 H new ATOM 0 HG3 LYS A 5 -3.964 -2.399 -6.454 1.00 51.22 H new ATOM 0 HD2 LYS A 5 -6.071 -2.324 -8.089 1.00 52.44 H new ATOM 0 HD3 LYS A 5 -6.341 -3.942 -7.472 1.00 52.44 H new ATOM 0 HE2 LYS A 5 -7.451 -2.867 -5.800 1.00 60.43 H new ATOM 0 HE3 LYS A 5 -5.849 -2.638 -5.129 1.00 60.43 H new ATOM 0 HZ1 LYS A 5 -7.075 -0.566 -5.198 1.00 61.31 H new ATOM 0 HZ2 LYS A 5 -5.727 -0.477 -6.228 1.00 61.31 H new ATOM 0 HZ3 LYS A 5 -7.280 -0.699 -6.878 1.00 61.31 H new ATOM 88 N GLY A 6 -1.395 -4.085 -10.643 1.00 50.13 N ATOM 89 CA GLY A 6 -1.017 -4.114 -12.044 1.00 2.31 C ATOM 90 C GLY A 6 -0.636 -5.504 -12.512 1.00 61.42 C ATOM 91 O GLY A 6 -0.632 -5.782 -13.711 1.00 62.13 O ATOM 0 H GLY A 6 -0.676 -3.732 -10.012 1.00 50.13 H new ATOM 0 HA2 GLY A 6 -1.845 -3.745 -12.649 1.00 2.31 H new ATOM 0 HA3 GLY A 6 -0.178 -3.437 -12.205 1.00 2.31 H new ATOM 95 N ALA A 7 -0.316 -6.380 -11.565 1.00 53.24 N ATOM 96 CA ALA A 7 0.068 -7.748 -11.888 1.00 11.20 C ATOM 97 C ALA A 7 -1.151 -8.587 -12.256 1.00 24.22 C ATOM 98 O ALA A 7 -1.021 -9.681 -12.806 1.00 25.33 O ATOM 99 CB ALA A 7 0.811 -8.379 -10.719 1.00 30.24 C ATOM 0 H ALA A 7 -0.315 -6.166 -10.568 1.00 53.24 H new ATOM 0 HA ALA A 7 0.732 -7.718 -12.752 1.00 11.20 H new ATOM 0 HB1 ALA A 7 1.091 -9.401 -10.975 1.00 30.24 H new ATOM 0 HB2 ALA A 7 1.709 -7.800 -10.503 1.00 30.24 H new ATOM 0 HB3 ALA A 7 0.166 -8.389 -9.841 1.00 30.24 H new ATOM 105 N TYR A 8 -2.335 -8.069 -11.948 1.00 71.23 N ATOM 106 CA TYR A 8 -3.577 -8.771 -12.245 1.00 15.13 C ATOM 107 C TYR A 8 -3.735 -8.990 -13.746 1.00 20.35 C ATOM 108 O TYR A 8 -4.233 -10.027 -14.185 1.00 43.20 O ATOM 109 CB TYR A 8 -4.774 -7.986 -11.703 1.00 23.20 C ATOM 110 CG TYR A 8 -6.054 -8.789 -11.660 1.00 53.02 C ATOM 111 CD1 TYR A 8 -6.261 -9.753 -10.681 1.00 31.21 C ATOM 112 CD2 TYR A 8 -7.059 -8.582 -12.599 1.00 12.40 C ATOM 113 CE1 TYR A 8 -7.431 -10.488 -10.638 1.00 64.33 C ATOM 114 CE2 TYR A 8 -8.231 -9.312 -12.562 1.00 62.35 C ATOM 115 CZ TYR A 8 -8.412 -10.263 -11.581 1.00 65.45 C ATOM 116 OH TYR A 8 -9.579 -10.993 -11.540 1.00 23.14 O ATOM 0 H TYR A 8 -2.460 -7.165 -11.493 1.00 71.23 H new ATOM 0 HA TYR A 8 -3.539 -9.745 -11.757 1.00 15.13 H new ATOM 0 HB2 TYR A 8 -4.542 -7.634 -10.698 1.00 23.20 H new ATOM 0 HB3 TYR A 8 -4.929 -7.103 -12.323 1.00 23.20 H new ATOM 0 HD1 TYR A 8 -5.495 -9.931 -9.941 1.00 31.21 H new ATOM 0 HD2 TYR A 8 -6.921 -7.838 -13.370 1.00 12.40 H new ATOM 0 HE1 TYR A 8 -7.576 -11.234 -9.871 1.00 64.33 H new ATOM 0 HE2 TYR A 8 -9.002 -9.138 -13.298 1.00 62.35 H new ATOM 0 HH TYR A 8 -10.166 -10.712 -12.273 1.00 23.14 H new ATOM 126 N TYR A 9 -3.306 -8.007 -14.528 1.00 63.15 N ATOM 127 CA TYR A 9 -3.401 -8.089 -15.981 1.00 20.21 C ATOM 128 C TYR A 9 -2.317 -9.002 -16.546 1.00 55.31 C ATOM 129 O TYR A 9 -2.579 -9.822 -17.426 1.00 4.14 O ATOM 130 CB TYR A 9 -3.284 -6.695 -16.601 1.00 1.25 C ATOM 131 CG TYR A 9 -4.610 -6.114 -17.039 1.00 3.44 C ATOM 132 CD1 TYR A 9 -5.626 -5.881 -16.121 1.00 4.02 C ATOM 133 CD2 TYR A 9 -4.845 -5.798 -18.371 1.00 33.40 C ATOM 134 CE1 TYR A 9 -6.839 -5.350 -16.518 1.00 45.20 C ATOM 135 CE2 TYR A 9 -6.054 -5.266 -18.777 1.00 11.44 C ATOM 136 CZ TYR A 9 -7.048 -5.045 -17.847 1.00 12.14 C ATOM 137 OH TYR A 9 -8.253 -4.516 -18.245 1.00 33.34 O ATOM 0 H TYR A 9 -2.889 -7.143 -14.181 1.00 63.15 H new ATOM 0 HA TYR A 9 -4.374 -8.510 -16.233 1.00 20.21 H new ATOM 0 HB2 TYR A 9 -2.823 -6.022 -15.878 1.00 1.25 H new ATOM 0 HB3 TYR A 9 -2.616 -6.744 -17.461 1.00 1.25 H new ATOM 0 HD1 TYR A 9 -5.466 -6.119 -15.080 1.00 4.02 H new ATOM 0 HD2 TYR A 9 -4.069 -5.971 -19.102 1.00 33.40 H new ATOM 0 HE1 TYR A 9 -7.619 -5.175 -15.792 1.00 45.20 H new ATOM 0 HE2 TYR A 9 -6.219 -5.025 -19.817 1.00 11.44 H new ATOM 0 HH TYR A 9 -8.237 -4.357 -19.212 1.00 33.34 H new ATOM 147 N ILE A 10 -1.100 -8.851 -16.036 1.00 31.53 N ATOM 148 CA ILE A 10 0.023 -9.663 -16.488 1.00 3.43 C ATOM 149 C ILE A 10 -0.253 -11.147 -16.280 1.00 43.22 C ATOM 150 O ILE A 10 0.300 -11.996 -16.978 1.00 14.43 O ATOM 151 CB ILE A 10 1.322 -9.285 -15.751 1.00 64.14 C ATOM 152 CG1 ILE A 10 1.613 -7.792 -15.920 1.00 10.30 C ATOM 153 CG2 ILE A 10 2.485 -10.119 -16.268 1.00 32.15 C ATOM 154 CD1 ILE A 10 1.782 -7.368 -17.362 1.00 51.15 C ATOM 0 H ILE A 10 -0.866 -8.174 -15.310 1.00 31.53 H new ATOM 0 HA ILE A 10 0.148 -9.466 -17.553 1.00 3.43 H new ATOM 0 HB ILE A 10 1.195 -9.493 -14.689 1.00 64.14 H new ATOM 0 HG12 ILE A 10 0.800 -7.219 -15.474 1.00 10.30 H new ATOM 0 HG13 ILE A 10 2.519 -7.542 -15.368 1.00 10.30 H new ATOM 0 HG21 ILE A 10 3.396 -9.841 -15.738 1.00 32.15 H new ATOM 0 HG22 ILE A 10 2.277 -11.176 -16.102 1.00 32.15 H new ATOM 0 HG23 ILE A 10 2.616 -9.938 -17.335 1.00 32.15 H new ATOM 0 HD11 ILE A 10 1.986 -6.298 -17.405 1.00 51.15 H new ATOM 0 HD12 ILE A 10 2.614 -7.914 -17.807 1.00 51.15 H new ATOM 0 HD13 ILE A 10 0.868 -7.586 -17.915 1.00 51.15 H new ATOM 166 N GLY A 11 -1.114 -11.455 -15.315 1.00 62.32 N ATOM 167 CA GLY A 11 -1.450 -12.839 -15.032 1.00 53.25 C ATOM 168 C GLY A 11 -1.892 -13.592 -16.272 1.00 12.11 C ATOM 169 O GLY A 11 -1.729 -14.809 -16.358 1.00 72.43 O ATOM 0 H GLY A 11 -1.585 -10.771 -14.724 1.00 62.32 H new ATOM 0 HA2 GLY A 11 -0.585 -13.338 -14.596 1.00 53.25 H new ATOM 0 HA3 GLY A 11 -2.245 -12.872 -14.287 1.00 53.25 H new ATOM 173 N LYS A 12 -2.453 -12.869 -17.235 1.00 74.23 N ATOM 174 CA LYS A 12 -2.920 -13.474 -18.475 1.00 24.32 C ATOM 175 C LYS A 12 -2.000 -13.113 -19.637 1.00 75.11 C ATOM 176 O LYS A 12 -1.904 -13.852 -20.617 1.00 14.25 O ATOM 177 CB LYS A 12 -4.349 -13.021 -18.782 1.00 44.33 C ATOM 178 CG LYS A 12 -5.414 -13.964 -18.252 1.00 13.23 C ATOM 179 CD LYS A 12 -6.798 -13.575 -18.744 1.00 41.20 C ATOM 180 CE LYS A 12 -7.798 -14.703 -18.541 1.00 33.31 C ATOM 181 NZ LYS A 12 -9.180 -14.187 -18.332 1.00 11.22 N ATOM 0 H LYS A 12 -2.595 -11.860 -17.179 1.00 74.23 H new ATOM 0 HA LYS A 12 -2.908 -14.557 -18.348 1.00 24.32 H new ATOM 0 HB2 LYS A 12 -4.507 -12.031 -18.354 1.00 44.33 H new ATOM 0 HB3 LYS A 12 -4.466 -12.924 -19.861 1.00 44.33 H new ATOM 0 HG2 LYS A 12 -5.188 -14.983 -18.566 1.00 13.23 H new ATOM 0 HG3 LYS A 12 -5.399 -13.956 -17.162 1.00 13.23 H new ATOM 0 HD2 LYS A 12 -7.138 -12.686 -18.213 1.00 41.20 H new ATOM 0 HD3 LYS A 12 -6.750 -13.316 -19.802 1.00 41.20 H new ATOM 0 HE2 LYS A 12 -7.784 -15.362 -19.409 1.00 33.31 H new ATOM 0 HE3 LYS A 12 -7.500 -15.302 -17.681 1.00 33.31 H new ATOM 0 HZ1 LYS A 12 -9.832 -14.986 -18.197 1.00 11.22 H new ATOM 0 HZ2 LYS A 12 -9.200 -13.578 -17.489 1.00 11.22 H new ATOM 0 HZ3 LYS A 12 -9.474 -13.636 -19.164 1.00 11.22 H new ATOM 195 N MET A 13 -1.324 -11.976 -19.519 1.00 60.11 N ATOM 196 CA MET A 13 -0.408 -11.520 -20.559 1.00 60.24 C ATOM 197 C MET A 13 0.726 -12.520 -20.763 1.00 53.03 C ATOM 198 O MET A 13 1.355 -12.553 -21.819 1.00 63.22 O ATOM 199 CB MET A 13 0.164 -10.148 -20.199 1.00 74.44 C ATOM 200 CG MET A 13 0.884 -9.468 -21.352 1.00 1.22 C ATOM 201 SD MET A 13 0.146 -7.882 -21.792 1.00 71.11 S ATOM 202 CE MET A 13 -1.422 -8.416 -22.474 1.00 21.51 C ATOM 0 H MET A 13 -1.393 -11.353 -18.714 1.00 60.11 H new ATOM 0 HA MET A 13 -0.968 -11.439 -21.491 1.00 60.24 H new ATOM 0 HB2 MET A 13 -0.646 -9.504 -19.857 1.00 74.44 H new ATOM 0 HB3 MET A 13 0.856 -10.260 -19.364 1.00 74.44 H new ATOM 0 HG2 MET A 13 1.929 -9.316 -21.084 1.00 1.22 H new ATOM 0 HG3 MET A 13 0.870 -10.125 -22.222 1.00 1.22 H new ATOM 0 HE1 MET A 13 -1.996 -7.546 -22.793 1.00 21.51 H new ATOM 0 HE2 MET A 13 -1.244 -9.066 -23.330 1.00 21.51 H new ATOM 0 HE3 MET A 13 -1.982 -8.962 -21.715 1.00 21.51 H new ATOM 212 N VAL A 14 0.981 -13.333 -19.743 1.00 72.34 N ATOM 213 CA VAL A 14 2.038 -14.334 -19.810 1.00 33.21 C ATOM 214 C VAL A 14 1.557 -15.596 -20.519 1.00 63.13 C ATOM 215 O VAL A 14 2.337 -16.285 -21.176 1.00 3.11 O ATOM 216 CB VAL A 14 2.546 -14.710 -18.405 1.00 72.13 C ATOM 217 CG1 VAL A 14 3.712 -15.682 -18.499 1.00 63.04 C ATOM 218 CG2 VAL A 14 2.943 -13.462 -17.632 1.00 4.53 C ATOM 0 H VAL A 14 0.470 -13.318 -18.860 1.00 72.34 H new ATOM 0 HA VAL A 14 2.856 -13.891 -20.378 1.00 33.21 H new ATOM 0 HB VAL A 14 1.737 -15.203 -17.866 1.00 72.13 H new ATOM 0 HG11 VAL A 14 4.056 -15.935 -17.496 1.00 63.04 H new ATOM 0 HG12 VAL A 14 3.390 -16.588 -19.012 1.00 63.04 H new ATOM 0 HG13 VAL A 14 4.527 -15.220 -19.057 1.00 63.04 H new ATOM 0 HG21 VAL A 14 3.300 -13.745 -16.642 1.00 4.53 H new ATOM 0 HG22 VAL A 14 3.736 -12.939 -18.167 1.00 4.53 H new ATOM 0 HG23 VAL A 14 2.079 -12.805 -17.532 1.00 4.53 H new ATOM 228 N TRP A 15 0.270 -15.889 -20.381 1.00 42.45 N ATOM 229 CA TRP A 15 -0.316 -17.069 -21.010 1.00 64.41 C ATOM 230 C TRP A 15 -0.310 -16.935 -22.529 1.00 32.30 C ATOM 231 O TRP A 15 -0.426 -17.928 -23.248 1.00 62.43 O ATOM 232 CB TRP A 15 -1.747 -17.280 -20.509 1.00 74.11 C ATOM 233 CG TRP A 15 -1.851 -18.316 -19.432 1.00 51.52 C ATOM 234 CD1 TRP A 15 -2.285 -18.124 -18.150 1.00 65.02 C ATOM 235 CD2 TRP A 15 -1.513 -19.703 -19.538 1.00 65.11 C ATOM 236 NE1 TRP A 15 -2.237 -19.308 -17.455 1.00 75.31 N ATOM 237 CE2 TRP A 15 -1.768 -20.292 -18.286 1.00 0.32 C ATOM 238 CE3 TRP A 15 -1.021 -20.504 -20.573 1.00 24.13 C ATOM 239 CZ2 TRP A 15 -1.547 -21.645 -18.039 1.00 43.44 C ATOM 240 CZ3 TRP A 15 -0.802 -21.847 -20.326 1.00 53.24 C ATOM 241 CH2 TRP A 15 -1.065 -22.406 -19.069 1.00 44.30 C ATOM 0 H TRP A 15 -0.388 -15.328 -19.840 1.00 42.45 H new ATOM 0 HA TRP A 15 0.288 -17.934 -20.738 1.00 64.41 H new ATOM 0 HB2 TRP A 15 -2.136 -16.334 -20.132 1.00 74.11 H new ATOM 0 HB3 TRP A 15 -2.379 -17.573 -21.348 1.00 74.11 H new ATOM 0 HD1 TRP A 15 -2.617 -17.180 -17.743 1.00 65.02 H new ATOM 0 HE1 TRP A 15 -2.506 -19.434 -16.479 1.00 75.31 H new ATOM 0 HE3 TRP A 15 -0.816 -20.082 -21.546 1.00 24.13 H new ATOM 0 HZ2 TRP A 15 -1.749 -22.077 -17.070 1.00 43.44 H new ATOM 0 HZ3 TRP A 15 -0.421 -22.476 -21.117 1.00 53.24 H new ATOM 0 HH2 TRP A 15 -0.884 -23.459 -18.910 1.00 44.30 H new ATOM 252 N SER A 16 -0.173 -15.704 -23.010 1.00 11.55 N ATOM 253 CA SER A 16 -0.155 -15.443 -24.445 1.00 14.30 C ATOM 254 C SER A 16 1.278 -15.360 -24.964 1.00 5.45 C ATOM 255 O SER A 16 1.551 -14.700 -25.967 1.00 25.43 O ATOM 256 CB SER A 16 -0.898 -14.141 -24.756 1.00 41.04 C ATOM 257 OG SER A 16 -2.210 -14.163 -24.222 1.00 53.13 O ATOM 0 H SER A 16 -0.073 -14.872 -22.428 1.00 11.55 H new ATOM 0 HA SER A 16 -0.658 -16.270 -24.947 1.00 14.30 H new ATOM 0 HB2 SER A 16 -0.347 -13.296 -24.342 1.00 41.04 H new ATOM 0 HB3 SER A 16 -0.944 -13.993 -25.835 1.00 41.04 H new ATOM 0 HG SER A 16 -2.663 -13.320 -24.433 1.00 53.13 H new