USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=5 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 Set 1.1: A 13 MET CE :methyl 162:sc= -0.0157 (180deg=-0.267) USER MOD Set 1.2: A 16 SER OG : rot -62:sc= 0.369 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0849 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 ----------------------------------------------------------------- ATOM 32 N PHE A 3 0.206 -1.486 -5.921 1.00 62.31 N ATOM 33 CA PHE A 3 1.061 -1.772 -7.067 1.00 51.12 C ATOM 34 C PHE A 3 0.828 -3.190 -7.579 1.00 70.15 C ATOM 35 O PHE A 3 1.043 -3.481 -8.757 1.00 13.54 O ATOM 36 CB PHE A 3 2.534 -1.591 -6.689 1.00 44.04 C ATOM 37 CG PHE A 3 3.003 -2.550 -5.633 1.00 70.53 C ATOM 38 CD1 PHE A 3 3.488 -3.801 -5.979 1.00 73.23 C ATOM 39 CD2 PHE A 3 2.963 -2.199 -4.293 1.00 23.23 C ATOM 40 CE1 PHE A 3 3.921 -4.684 -5.010 1.00 12.44 C ATOM 41 CE2 PHE A 3 3.395 -3.080 -3.318 1.00 35.24 C ATOM 42 CZ PHE A 3 3.875 -4.323 -3.677 1.00 12.31 C ATOM 0 HA PHE A 3 0.807 -1.071 -7.862 1.00 51.12 H new ATOM 0 HB2 PHE A 3 3.148 -1.716 -7.581 1.00 44.04 H new ATOM 0 HB3 PHE A 3 2.688 -0.571 -6.337 1.00 44.04 H new ATOM 0 HD1 PHE A 3 3.528 -4.089 -7.019 1.00 73.23 H new ATOM 0 HD2 PHE A 3 2.590 -1.227 -4.007 1.00 23.23 H new ATOM 0 HE1 PHE A 3 4.295 -5.656 -5.294 1.00 12.44 H new ATOM 0 HE2 PHE A 3 3.357 -2.795 -2.277 1.00 35.24 H new ATOM 0 HZ PHE A 3 4.214 -5.012 -2.918 1.00 12.31 H new ATOM 52 N THR A 4 0.386 -4.071 -6.685 1.00 21.32 N ATOM 53 CA THR A 4 0.123 -5.458 -7.046 1.00 32.22 C ATOM 54 C THR A 4 -1.055 -5.563 -8.007 1.00 1.21 C ATOM 55 O THR A 4 -1.157 -6.518 -8.779 1.00 75.11 O ATOM 56 CB THR A 4 -0.166 -6.317 -5.801 1.00 21.43 C ATOM 57 OG1 THR A 4 0.243 -5.618 -4.619 1.00 52.55 O ATOM 58 CG2 THR A 4 0.560 -7.652 -5.882 1.00 53.31 C ATOM 0 H THR A 4 0.203 -3.848 -5.707 1.00 21.32 H new ATOM 0 HA THR A 4 1.022 -5.833 -7.536 1.00 32.22 H new ATOM 0 HB THR A 4 -1.238 -6.507 -5.760 1.00 21.43 H new ATOM 0 HG1 THR A 4 0.055 -6.170 -3.831 1.00 52.55 H new ATOM 0 HG21 THR A 4 0.340 -8.240 -4.991 1.00 53.31 H new ATOM 0 HG22 THR A 4 0.227 -8.194 -6.767 1.00 53.31 H new ATOM 0 HG23 THR A 4 1.634 -7.479 -5.946 1.00 53.31 H new ATOM 66 N LYS A 5 -1.945 -4.578 -7.955 1.00 62.41 N ATOM 67 CA LYS A 5 -3.117 -4.558 -8.823 1.00 33.02 C ATOM 68 C LYS A 5 -2.708 -4.594 -10.291 1.00 41.21 C ATOM 69 O LYS A 5 -3.476 -5.026 -11.149 1.00 31.14 O ATOM 70 CB LYS A 5 -3.958 -3.309 -8.547 1.00 65.11 C ATOM 71 CG LYS A 5 -5.454 -3.548 -8.666 1.00 51.22 C ATOM 72 CD LYS A 5 -6.066 -3.929 -7.327 1.00 52.44 C ATOM 73 CE LYS A 5 -7.586 -3.882 -7.375 1.00 60.43 C ATOM 74 NZ LYS A 5 -8.197 -4.475 -6.155 1.00 61.31 N ATOM 0 H LYS A 5 -1.877 -3.782 -7.320 1.00 62.41 H new ATOM 0 HA LYS A 5 -3.713 -5.445 -8.609 1.00 33.02 H new ATOM 0 HB2 LYS A 5 -3.735 -2.944 -7.544 1.00 65.11 H new ATOM 0 HB3 LYS A 5 -3.667 -2.523 -9.244 1.00 65.11 H new ATOM 0 HG2 LYS A 5 -5.938 -2.648 -9.046 1.00 51.22 H new ATOM 0 HG3 LYS A 5 -5.640 -4.340 -9.391 1.00 51.22 H new ATOM 0 HD2 LYS A 5 -5.741 -4.931 -7.049 1.00 52.44 H new ATOM 0 HD3 LYS A 5 -5.704 -3.251 -6.554 1.00 52.44 H new ATOM 0 HE2 LYS A 5 -7.914 -2.848 -7.480 1.00 60.43 H new ATOM 0 HE3 LYS A 5 -7.938 -4.419 -8.256 1.00 60.43 H new ATOM 0 HZ1 LYS A 5 -9.233 -4.424 -6.226 1.00 61.31 H new ATOM 0 HZ2 LYS A 5 -7.904 -5.469 -6.068 1.00 61.31 H new ATOM 0 HZ3 LYS A 5 -7.881 -3.947 -5.317 1.00 61.31 H new ATOM 88 N GLY A 6 -1.490 -4.138 -10.573 1.00 50.13 N ATOM 89 CA GLY A 6 -1.001 -4.128 -11.939 1.00 2.31 C ATOM 90 C GLY A 6 -0.530 -5.495 -12.396 1.00 61.42 C ATOM 91 O GLY A 6 -0.431 -5.757 -13.595 1.00 62.13 O ATOM 0 H GLY A 6 -0.835 -3.776 -9.880 1.00 50.13 H new ATOM 0 HA2 GLY A 6 -1.792 -3.779 -12.602 1.00 2.31 H new ATOM 0 HA3 GLY A 6 -0.179 -3.417 -12.022 1.00 2.31 H new ATOM 95 N ALA A 7 -0.238 -6.369 -11.438 1.00 53.24 N ATOM 96 CA ALA A 7 0.224 -7.716 -11.749 1.00 11.20 C ATOM 97 C ALA A 7 -0.926 -8.596 -12.227 1.00 24.22 C ATOM 98 O ALA A 7 -0.708 -9.673 -12.781 1.00 25.33 O ATOM 99 CB ALA A 7 0.896 -8.338 -10.532 1.00 30.24 C ATOM 0 H ALA A 7 -0.313 -6.168 -10.441 1.00 53.24 H new ATOM 0 HA ALA A 7 0.952 -7.645 -12.557 1.00 11.20 H new ATOM 0 HB1 ALA A 7 1.236 -9.344 -10.779 1.00 30.24 H new ATOM 0 HB2 ALA A 7 1.750 -7.728 -10.237 1.00 30.24 H new ATOM 0 HB3 ALA A 7 0.184 -8.388 -9.709 1.00 30.24 H new ATOM 105 N TYR A 8 -2.150 -8.129 -12.008 1.00 71.23 N ATOM 106 CA TYR A 8 -3.337 -8.875 -12.413 1.00 15.13 C ATOM 107 C TYR A 8 -3.438 -8.951 -13.934 1.00 20.35 C ATOM 108 O TYR A 8 -3.915 -9.942 -14.486 1.00 43.20 O ATOM 109 CB TYR A 8 -4.595 -8.224 -11.839 1.00 23.20 C ATOM 110 CG TYR A 8 -5.577 -9.214 -11.255 1.00 53.02 C ATOM 111 CD1 TYR A 8 -6.289 -10.082 -12.074 1.00 31.21 C ATOM 112 CD2 TYR A 8 -5.790 -9.286 -9.884 1.00 12.40 C ATOM 113 CE1 TYR A 8 -7.189 -10.987 -11.546 1.00 64.33 C ATOM 114 CE2 TYR A 8 -6.685 -10.190 -9.346 1.00 62.35 C ATOM 115 CZ TYR A 8 -7.383 -11.037 -10.181 1.00 65.45 C ATOM 116 OH TYR A 8 -8.276 -11.940 -9.650 1.00 23.14 O ATOM 0 H TYR A 8 -2.347 -7.238 -11.553 1.00 71.23 H new ATOM 0 HA TYR A 8 -3.250 -9.888 -12.021 1.00 15.13 H new ATOM 0 HB2 TYR A 8 -4.305 -7.513 -11.065 1.00 23.20 H new ATOM 0 HB3 TYR A 8 -5.090 -7.655 -12.625 1.00 23.20 H new ATOM 0 HD1 TYR A 8 -6.136 -10.048 -13.143 1.00 31.21 H new ATOM 0 HD2 TYR A 8 -5.246 -8.623 -9.227 1.00 12.40 H new ATOM 0 HE1 TYR A 8 -7.737 -11.651 -12.198 1.00 64.33 H new ATOM 0 HE2 TYR A 8 -6.837 -10.233 -8.278 1.00 62.35 H new ATOM 0 HH TYR A 8 -8.294 -11.847 -8.675 1.00 23.14 H new ATOM 126 N TYR A 9 -2.984 -7.898 -14.603 1.00 63.15 N ATOM 127 CA TYR A 9 -3.025 -7.844 -16.060 1.00 20.21 C ATOM 128 C TYR A 9 -2.066 -8.862 -16.671 1.00 55.31 C ATOM 129 O TYR A 9 -2.482 -9.762 -17.400 1.00 4.14 O ATOM 130 CB TYR A 9 -2.673 -6.437 -16.549 1.00 1.25 C ATOM 131 CG TYR A 9 -3.845 -5.693 -17.146 1.00 3.44 C ATOM 132 CD1 TYR A 9 -4.152 -5.810 -18.498 1.00 33.40 C ATOM 133 CD2 TYR A 9 -4.646 -4.872 -16.363 1.00 4.02 C ATOM 134 CE1 TYR A 9 -5.221 -5.132 -19.049 1.00 11.44 C ATOM 135 CE2 TYR A 9 -5.719 -4.191 -16.905 1.00 45.20 C ATOM 136 CZ TYR A 9 -6.002 -4.324 -18.249 1.00 12.14 C ATOM 137 OH TYR A 9 -7.069 -3.645 -18.792 1.00 33.34 O ATOM 0 H TYR A 9 -2.584 -7.071 -14.161 1.00 63.15 H new ATOM 0 HA TYR A 9 -4.038 -8.090 -16.379 1.00 20.21 H new ATOM 0 HB2 TYR A 9 -2.275 -5.860 -15.714 1.00 1.25 H new ATOM 0 HB3 TYR A 9 -1.881 -6.508 -17.294 1.00 1.25 H new ATOM 0 HD1 TYR A 9 -3.543 -6.442 -19.127 1.00 33.40 H new ATOM 0 HD2 TYR A 9 -4.426 -4.764 -15.311 1.00 4.02 H new ATOM 0 HE1 TYR A 9 -5.445 -5.234 -20.101 1.00 11.44 H new ATOM 0 HE2 TYR A 9 -6.333 -3.558 -16.281 1.00 45.20 H new ATOM 0 HH TYR A 9 -7.514 -3.123 -18.093 1.00 33.34 H new ATOM 147 N ILE A 10 -0.781 -8.711 -16.367 1.00 31.53 N ATOM 148 CA ILE A 10 0.236 -9.617 -16.882 1.00 3.43 C ATOM 149 C ILE A 10 -0.084 -11.064 -16.527 1.00 43.22 C ATOM 150 O ILE A 10 0.304 -11.989 -17.238 1.00 14.43 O ATOM 151 CB ILE A 10 1.633 -9.263 -16.338 1.00 64.14 C ATOM 152 CG1 ILE A 10 1.966 -7.800 -16.638 1.00 10.30 C ATOM 153 CG2 ILE A 10 2.685 -10.185 -16.938 1.00 32.15 C ATOM 154 CD1 ILE A 10 1.956 -6.915 -15.411 1.00 51.15 C ATOM 0 H ILE A 10 -0.421 -7.969 -15.767 1.00 31.53 H new ATOM 0 HA ILE A 10 0.238 -9.504 -17.966 1.00 3.43 H new ATOM 0 HB ILE A 10 1.631 -9.401 -15.257 1.00 64.14 H new ATOM 0 HG12 ILE A 10 2.949 -7.748 -17.106 1.00 10.30 H new ATOM 0 HG13 ILE A 10 1.248 -7.413 -17.361 1.00 10.30 H new ATOM 0 HG21 ILE A 10 3.667 -9.922 -16.544 1.00 32.15 H new ATOM 0 HG22 ILE A 10 2.454 -11.218 -16.678 1.00 32.15 H new ATOM 0 HG23 ILE A 10 2.688 -10.076 -18.023 1.00 32.15 H new ATOM 0 HD11 ILE A 10 2.200 -5.892 -15.698 1.00 51.15 H new ATOM 0 HD12 ILE A 10 0.966 -6.937 -14.954 1.00 51.15 H new ATOM 0 HD13 ILE A 10 2.694 -7.277 -14.695 1.00 51.15 H new ATOM 166 N GLY A 11 -0.799 -11.252 -15.421 1.00 62.32 N ATOM 167 CA GLY A 11 -1.162 -12.589 -14.991 1.00 53.25 C ATOM 168 C GLY A 11 -1.830 -13.391 -16.090 1.00 12.11 C ATOM 169 O GLY A 11 -1.750 -14.620 -16.110 1.00 72.43 O ATOM 0 H GLY A 11 -1.133 -10.502 -14.816 1.00 62.32 H new ATOM 0 HA2 GLY A 11 -0.268 -13.114 -14.655 1.00 53.25 H new ATOM 0 HA3 GLY A 11 -1.834 -12.522 -14.135 1.00 53.25 H new ATOM 173 N LYS A 12 -2.495 -12.696 -17.006 1.00 74.23 N ATOM 174 CA LYS A 12 -3.182 -13.349 -18.115 1.00 24.32 C ATOM 175 C LYS A 12 -2.396 -13.188 -19.412 1.00 75.11 C ATOM 176 O LYS A 12 -2.507 -14.011 -20.321 1.00 14.25 O ATOM 177 CB LYS A 12 -4.589 -12.770 -18.282 1.00 44.33 C ATOM 178 CG LYS A 12 -5.696 -13.764 -17.977 1.00 13.23 C ATOM 179 CD LYS A 12 -6.400 -13.429 -16.671 1.00 41.20 C ATOM 180 CE LYS A 12 -6.668 -14.680 -15.848 1.00 33.31 C ATOM 181 NZ LYS A 12 -7.413 -14.370 -14.596 1.00 11.22 N ATOM 0 H LYS A 12 -2.573 -11.679 -17.003 1.00 74.23 H new ATOM 0 HA LYS A 12 -3.259 -14.412 -17.887 1.00 24.32 H new ATOM 0 HB2 LYS A 12 -4.697 -11.906 -17.626 1.00 44.33 H new ATOM 0 HB3 LYS A 12 -4.706 -12.411 -19.305 1.00 44.33 H new ATOM 0 HG2 LYS A 12 -6.420 -13.766 -18.792 1.00 13.23 H new ATOM 0 HG3 LYS A 12 -5.278 -14.769 -17.919 1.00 13.23 H new ATOM 0 HD2 LYS A 12 -5.788 -12.736 -16.094 1.00 41.20 H new ATOM 0 HD3 LYS A 12 -7.342 -12.922 -16.883 1.00 41.20 H new ATOM 0 HE2 LYS A 12 -7.239 -15.392 -16.444 1.00 33.31 H new ATOM 0 HE3 LYS A 12 -5.722 -15.160 -15.598 1.00 33.31 H new ATOM 0 HZ1 LYS A 12 -7.576 -15.248 -14.063 1.00 11.22 H new ATOM 0 HZ2 LYS A 12 -6.857 -13.711 -14.015 1.00 11.22 H new ATOM 0 HZ3 LYS A 12 -8.327 -13.935 -14.835 1.00 11.22 H new ATOM 195 N MET A 13 -1.603 -12.124 -19.490 1.00 60.11 N ATOM 196 CA MET A 13 -0.797 -11.859 -20.676 1.00 60.24 C ATOM 197 C MET A 13 0.172 -13.006 -20.943 1.00 53.03 C ATOM 198 O MET A 13 0.640 -13.188 -22.067 1.00 63.22 O ATOM 199 CB MET A 13 -0.023 -10.550 -20.510 1.00 74.44 C ATOM 200 CG MET A 13 -0.917 -9.333 -20.336 1.00 1.22 C ATOM 201 SD MET A 13 -1.306 -8.529 -21.904 1.00 71.11 S ATOM 202 CE MET A 13 -2.922 -9.220 -22.246 1.00 21.51 C ATOM 0 H MET A 13 -1.502 -11.432 -18.747 1.00 60.11 H new ATOM 0 HA MET A 13 -1.469 -11.770 -21.529 1.00 60.24 H new ATOM 0 HB2 MET A 13 0.635 -10.634 -19.645 1.00 74.44 H new ATOM 0 HB3 MET A 13 0.614 -10.401 -21.382 1.00 74.44 H new ATOM 0 HG2 MET A 13 -1.843 -9.634 -19.846 1.00 1.22 H new ATOM 0 HG3 MET A 13 -0.426 -8.617 -19.677 1.00 1.22 H new ATOM 0 HE1 MET A 13 -3.431 -8.604 -22.987 1.00 21.51 H new ATOM 0 HE2 MET A 13 -2.810 -10.234 -22.631 1.00 21.51 H new ATOM 0 HE3 MET A 13 -3.509 -9.243 -21.328 1.00 21.51 H new ATOM 212 N VAL A 14 0.470 -13.778 -19.902 1.00 72.34 N ATOM 213 CA VAL A 14 1.384 -14.907 -20.024 1.00 33.21 C ATOM 214 C VAL A 14 0.751 -16.042 -20.820 1.00 63.13 C ATOM 215 O VAL A 14 1.442 -16.791 -21.512 1.00 3.11 O ATOM 216 CB VAL A 14 1.808 -15.439 -18.642 1.00 72.13 C ATOM 217 CG1 VAL A 14 2.779 -16.600 -18.792 1.00 63.04 C ATOM 218 CG2 VAL A 14 2.421 -14.324 -17.809 1.00 4.53 C ATOM 0 H VAL A 14 0.091 -13.642 -18.965 1.00 72.34 H new ATOM 0 HA VAL A 14 2.266 -14.544 -20.551 1.00 33.21 H new ATOM 0 HB VAL A 14 0.921 -15.804 -18.123 1.00 72.13 H new ATOM 0 HG11 VAL A 14 3.068 -16.963 -17.805 1.00 63.04 H new ATOM 0 HG12 VAL A 14 2.300 -17.405 -19.349 1.00 63.04 H new ATOM 0 HG13 VAL A 14 3.666 -16.265 -19.329 1.00 63.04 H new ATOM 0 HG21 VAL A 14 2.715 -14.717 -16.836 1.00 4.53 H new ATOM 0 HG22 VAL A 14 3.298 -13.928 -18.321 1.00 4.53 H new ATOM 0 HG23 VAL A 14 1.690 -13.527 -17.673 1.00 4.53 H new ATOM 228 N TRP A 15 -0.569 -16.164 -20.719 1.00 42.45 N ATOM 229 CA TRP A 15 -1.296 -17.208 -21.432 1.00 64.41 C ATOM 230 C TRP A 15 -2.252 -16.605 -22.455 1.00 32.30 C ATOM 231 O TRP A 15 -3.246 -17.226 -22.832 1.00 62.43 O ATOM 232 CB TRP A 15 -2.072 -18.081 -20.444 1.00 74.11 C ATOM 233 CG TRP A 15 -1.658 -19.520 -20.470 1.00 51.52 C ATOM 234 CD1 TRP A 15 -0.896 -20.172 -19.542 1.00 65.02 C ATOM 235 CD2 TRP A 15 -1.983 -20.488 -21.475 1.00 65.11 C ATOM 236 NE1 TRP A 15 -0.726 -21.484 -19.911 1.00 75.31 N ATOM 237 CE2 TRP A 15 -1.384 -21.704 -21.091 1.00 0.32 C ATOM 238 CE3 TRP A 15 -2.722 -20.445 -22.661 1.00 24.13 C ATOM 239 CZ2 TRP A 15 -1.502 -22.864 -21.853 1.00 43.44 C ATOM 240 CZ3 TRP A 15 -2.837 -21.597 -23.415 1.00 53.24 C ATOM 241 CH2 TRP A 15 -2.231 -22.793 -23.009 1.00 44.30 C ATOM 0 H TRP A 15 -1.156 -15.553 -20.151 1.00 42.45 H new ATOM 0 HA TRP A 15 -0.570 -17.825 -21.961 1.00 64.41 H new ATOM 0 HB2 TRP A 15 -1.933 -17.689 -19.437 1.00 74.11 H new ATOM 0 HB3 TRP A 15 -3.136 -18.013 -20.668 1.00 74.11 H new ATOM 0 HD1 TRP A 15 -0.487 -19.722 -18.649 1.00 65.02 H new ATOM 0 HE1 TRP A 15 -0.195 -22.182 -19.390 1.00 75.31 H new ATOM 0 HE3 TRP A 15 -3.194 -19.528 -22.982 1.00 24.13 H new ATOM 0 HZ2 TRP A 15 -1.035 -23.787 -21.543 1.00 43.44 H new ATOM 0 HZ3 TRP A 15 -3.404 -21.575 -24.334 1.00 53.24 H new ATOM 0 HH2 TRP A 15 -2.341 -23.676 -23.620 1.00 44.30 H new ATOM 252 N SER A 16 -1.942 -15.392 -22.904 1.00 11.55 N ATOM 253 CA SER A 16 -2.776 -14.704 -23.883 1.00 14.30 C ATOM 254 C SER A 16 -2.237 -14.910 -25.295 1.00 5.45 C ATOM 255 O SER A 16 -2.453 -14.083 -26.181 1.00 25.43 O ATOM 256 CB SER A 16 -2.845 -13.209 -23.564 1.00 41.04 C ATOM 257 OG SER A 16 -1.603 -12.577 -23.815 1.00 53.13 O ATOM 0 H SER A 16 -1.120 -14.866 -22.606 1.00 11.55 H new ATOM 0 HA SER A 16 -3.780 -15.126 -23.831 1.00 14.30 H new ATOM 0 HB2 SER A 16 -3.623 -12.741 -24.167 1.00 41.04 H new ATOM 0 HB3 SER A 16 -3.123 -13.069 -22.519 1.00 41.04 H new ATOM 0 HG SER A 16 -0.915 -12.967 -23.236 1.00 53.13 H new