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 Single : A 4 THR OG1 : rot 180:sc= 0.0572 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 169:sc= 0 (180deg=-0.25) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N PHE A 3 1.017 -1.614 -6.451 1.00 62.31 N ATOM 33 CA PHE A 3 1.911 -2.156 -7.467 1.00 51.12 C ATOM 34 C PHE A 3 1.497 -3.573 -7.856 1.00 70.15 C ATOM 35 O PHE A 3 1.765 -4.029 -8.969 1.00 13.54 O ATOM 36 CB PHE A 3 3.354 -2.155 -6.961 1.00 44.04 C ATOM 37 CG PHE A 3 4.249 -1.202 -7.700 1.00 70.53 C ATOM 38 CD1 PHE A 3 4.200 0.157 -7.440 1.00 73.23 C ATOM 39 CD2 PHE A 3 5.139 -1.667 -8.655 1.00 23.23 C ATOM 40 CE1 PHE A 3 5.022 1.036 -8.120 1.00 12.44 C ATOM 41 CE2 PHE A 3 5.964 -0.792 -9.338 1.00 35.24 C ATOM 42 CZ PHE A 3 5.905 0.562 -9.069 1.00 12.31 C ATOM 0 HA PHE A 3 1.843 -1.521 -8.350 1.00 51.12 H new ATOM 0 HB2 PHE A 3 3.359 -1.898 -5.902 1.00 44.04 H new ATOM 0 HB3 PHE A 3 3.761 -3.163 -7.046 1.00 44.04 H new ATOM 0 HD1 PHE A 3 3.512 0.534 -6.698 1.00 73.23 H new ATOM 0 HD2 PHE A 3 5.189 -2.725 -8.868 1.00 23.23 H new ATOM 0 HE1 PHE A 3 4.973 2.094 -7.909 1.00 12.44 H new ATOM 0 HE2 PHE A 3 6.653 -1.166 -10.080 1.00 35.24 H new ATOM 0 HZ PHE A 3 6.548 1.248 -9.600 1.00 12.31 H new ATOM 52 N THR A 4 0.843 -4.266 -6.930 1.00 21.32 N ATOM 53 CA THR A 4 0.393 -5.632 -7.174 1.00 32.22 C ATOM 54 C THR A 4 -0.883 -5.650 -8.009 1.00 1.21 C ATOM 55 O THR A 4 -1.169 -6.625 -8.704 1.00 75.11 O ATOM 56 CB THR A 4 0.140 -6.384 -5.853 1.00 21.43 C ATOM 57 OG1 THR A 4 0.665 -5.633 -4.753 1.00 52.55 O ATOM 58 CG2 THR A 4 0.780 -7.763 -5.885 1.00 53.31 C ATOM 0 H THR A 4 0.613 -3.905 -6.004 1.00 21.32 H new ATOM 0 HA THR A 4 1.190 -6.134 -7.723 1.00 32.22 H new ATOM 0 HB THR A 4 -0.936 -6.504 -5.729 1.00 21.43 H new ATOM 0 HG1 THR A 4 0.499 -6.117 -3.917 1.00 52.55 H new ATOM 0 HG21 THR A 4 0.588 -8.275 -4.942 1.00 53.31 H new ATOM 0 HG22 THR A 4 0.356 -8.342 -6.705 1.00 53.31 H new ATOM 0 HG23 THR A 4 1.855 -7.662 -6.031 1.00 53.31 H new ATOM 66 N LYS A 5 -1.647 -4.566 -7.936 1.00 62.41 N ATOM 67 CA LYS A 5 -2.893 -4.456 -8.686 1.00 33.02 C ATOM 68 C LYS A 5 -2.633 -4.537 -10.187 1.00 41.21 C ATOM 69 O LYS A 5 -3.513 -4.913 -10.961 1.00 31.14 O ATOM 70 CB LYS A 5 -3.599 -3.140 -8.353 1.00 65.11 C ATOM 71 CG LYS A 5 -4.969 -3.005 -8.993 1.00 51.22 C ATOM 72 CD LYS A 5 -5.987 -2.439 -8.017 1.00 52.44 C ATOM 73 CE LYS A 5 -7.381 -2.404 -8.625 1.00 60.43 C ATOM 74 NZ LYS A 5 -8.441 -2.526 -7.586 1.00 61.31 N ATOM 0 H LYS A 5 -1.425 -3.750 -7.365 1.00 62.41 H new ATOM 0 HA LYS A 5 -3.535 -5.289 -8.399 1.00 33.02 H new ATOM 0 HB2 LYS A 5 -3.703 -3.057 -7.271 1.00 65.11 H new ATOM 0 HB3 LYS A 5 -2.972 -2.309 -8.678 1.00 65.11 H new ATOM 0 HG2 LYS A 5 -4.901 -2.356 -9.866 1.00 51.22 H new ATOM 0 HG3 LYS A 5 -5.305 -3.980 -9.345 1.00 51.22 H new ATOM 0 HD2 LYS A 5 -5.999 -3.044 -7.110 1.00 52.44 H new ATOM 0 HD3 LYS A 5 -5.691 -1.432 -7.724 1.00 52.44 H new ATOM 0 HE2 LYS A 5 -7.515 -1.471 -9.173 1.00 60.43 H new ATOM 0 HE3 LYS A 5 -7.484 -3.215 -9.346 1.00 60.43 H new ATOM 0 HZ1 LYS A 5 -9.376 -2.498 -8.040 1.00 61.31 H new ATOM 0 HZ2 LYS A 5 -8.329 -3.427 -7.080 1.00 61.31 H new ATOM 0 HZ3 LYS A 5 -8.359 -1.738 -6.912 1.00 61.31 H new ATOM 88 N GLY A 6 -1.415 -4.187 -10.593 1.00 50.13 N ATOM 89 CA GLY A 6 -1.060 -4.229 -12.000 1.00 2.31 C ATOM 90 C GLY A 6 -0.712 -5.629 -12.467 1.00 61.42 C ATOM 91 O GLY A 6 -0.739 -5.915 -13.664 1.00 62.13 O ATOM 0 H GLY A 6 -0.668 -3.875 -9.972 1.00 50.13 H new ATOM 0 HA2 GLY A 6 -1.891 -3.847 -12.593 1.00 2.31 H new ATOM 0 HA3 GLY A 6 -0.212 -3.568 -12.178 1.00 2.31 H new ATOM 95 N ALA A 7 -0.380 -6.501 -11.521 1.00 53.24 N ATOM 96 CA ALA A 7 -0.023 -7.877 -11.844 1.00 11.20 C ATOM 97 C ALA A 7 -1.242 -8.664 -12.314 1.00 24.22 C ATOM 98 O ALA A 7 -1.111 -9.751 -12.877 1.00 25.33 O ATOM 99 CB ALA A 7 0.611 -8.553 -10.637 1.00 30.24 C ATOM 0 H ALA A 7 -0.351 -6.279 -10.526 1.00 53.24 H new ATOM 0 HA ALA A 7 0.701 -7.858 -12.659 1.00 11.20 H new ATOM 0 HB1 ALA A 7 0.873 -9.580 -10.891 1.00 30.24 H new ATOM 0 HB2 ALA A 7 1.511 -8.010 -10.347 1.00 30.24 H new ATOM 0 HB3 ALA A 7 -0.096 -8.554 -9.807 1.00 30.24 H new ATOM 105 N TYR A 8 -2.426 -8.109 -12.078 1.00 71.23 N ATOM 106 CA TYR A 8 -3.668 -8.760 -12.475 1.00 15.13 C ATOM 107 C TYR A 8 -3.739 -8.920 -13.991 1.00 20.35 C ATOM 108 O TYR A 8 -4.161 -9.960 -14.497 1.00 43.20 O ATOM 109 CB TYR A 8 -4.871 -7.956 -11.979 1.00 23.20 C ATOM 110 CG TYR A 8 -5.925 -8.801 -11.300 1.00 53.02 C ATOM 111 CD1 TYR A 8 -5.723 -9.300 -10.018 1.00 31.21 C ATOM 112 CD2 TYR A 8 -7.123 -9.099 -11.937 1.00 12.40 C ATOM 113 CE1 TYR A 8 -6.682 -10.073 -9.394 1.00 64.33 C ATOM 114 CE2 TYR A 8 -8.088 -9.871 -11.320 1.00 62.35 C ATOM 115 CZ TYR A 8 -7.864 -10.355 -10.047 1.00 65.45 C ATOM 116 OH TYR A 8 -8.822 -11.123 -9.428 1.00 23.14 O ATOM 0 H TYR A 8 -2.551 -7.210 -11.614 1.00 71.23 H new ATOM 0 HA TYR A 8 -3.690 -9.751 -12.022 1.00 15.13 H new ATOM 0 HB2 TYR A 8 -4.525 -7.193 -11.282 1.00 23.20 H new ATOM 0 HB3 TYR A 8 -5.323 -7.436 -12.823 1.00 23.20 H new ATOM 0 HD1 TYR A 8 -4.800 -9.079 -9.502 1.00 31.21 H new ATOM 0 HD2 TYR A 8 -7.303 -8.720 -12.932 1.00 12.40 H new ATOM 0 HE1 TYR A 8 -6.507 -10.455 -8.399 1.00 64.33 H new ATOM 0 HE2 TYR A 8 -9.013 -10.095 -11.831 1.00 62.35 H new ATOM 0 HH TYR A 8 -9.593 -11.226 -10.023 1.00 23.14 H new ATOM 126 N TYR A 9 -3.322 -7.883 -14.709 1.00 63.15 N ATOM 127 CA TYR A 9 -3.339 -7.907 -16.167 1.00 20.21 C ATOM 128 C TYR A 9 -2.278 -8.859 -16.710 1.00 55.31 C ATOM 129 O TYR A 9 -2.593 -9.830 -17.397 1.00 4.14 O ATOM 130 CB TYR A 9 -3.112 -6.501 -16.723 1.00 1.25 C ATOM 131 CG TYR A 9 -3.507 -6.353 -18.174 1.00 3.44 C ATOM 132 CD1 TYR A 9 -4.745 -6.790 -18.626 1.00 4.02 C ATOM 133 CD2 TYR A 9 -2.643 -5.772 -19.095 1.00 33.40 C ATOM 134 CE1 TYR A 9 -5.111 -6.658 -19.952 1.00 45.20 C ATOM 135 CE2 TYR A 9 -3.000 -5.633 -20.421 1.00 11.44 C ATOM 136 CZ TYR A 9 -4.235 -6.078 -20.845 1.00 12.14 C ATOM 137 OH TYR A 9 -4.596 -5.943 -22.166 1.00 33.34 O ATOM 0 H TYR A 9 -2.968 -7.016 -14.305 1.00 63.15 H new ATOM 0 HA TYR A 9 -4.318 -8.264 -16.487 1.00 20.21 H new ATOM 0 HB2 TYR A 9 -3.680 -5.787 -16.126 1.00 1.25 H new ATOM 0 HB3 TYR A 9 -2.059 -6.242 -16.614 1.00 1.25 H new ATOM 0 HD1 TYR A 9 -5.435 -7.241 -17.928 1.00 4.02 H new ATOM 0 HD2 TYR A 9 -1.675 -5.423 -18.767 1.00 33.40 H new ATOM 0 HE1 TYR A 9 -6.077 -7.007 -20.287 1.00 45.20 H new ATOM 0 HE2 TYR A 9 -2.316 -5.178 -21.123 1.00 11.44 H new ATOM 0 HH TYR A 9 -3.868 -5.514 -22.662 1.00 33.34 H new ATOM 147 N ILE A 10 -1.019 -8.572 -16.393 1.00 31.53 N ATOM 148 CA ILE A 10 0.089 -9.402 -16.847 1.00 3.43 C ATOM 149 C ILE A 10 -0.111 -10.858 -16.439 1.00 43.22 C ATOM 150 O ILE A 10 0.393 -11.772 -17.092 1.00 14.43 O ATOM 151 CB ILE A 10 1.433 -8.905 -16.282 1.00 64.14 C ATOM 152 CG1 ILE A 10 1.662 -7.443 -16.667 1.00 10.30 C ATOM 153 CG2 ILE A 10 2.575 -9.777 -16.785 1.00 32.15 C ATOM 154 CD1 ILE A 10 1.474 -6.477 -15.517 1.00 51.15 C ATOM 0 H ILE A 10 -0.742 -7.772 -15.824 1.00 31.53 H new ATOM 0 HA ILE A 10 0.111 -9.330 -17.934 1.00 3.43 H new ATOM 0 HB ILE A 10 1.402 -8.975 -15.195 1.00 64.14 H new ATOM 0 HG12 ILE A 10 2.672 -7.334 -17.061 1.00 10.30 H new ATOM 0 HG13 ILE A 10 0.976 -7.176 -17.471 1.00 10.30 H new ATOM 0 HG21 ILE A 10 3.518 -9.413 -16.377 1.00 32.15 H new ATOM 0 HG22 ILE A 10 2.415 -10.807 -16.465 1.00 32.15 H new ATOM 0 HG23 ILE A 10 2.611 -9.737 -17.874 1.00 32.15 H new ATOM 0 HD11 ILE A 10 1.653 -5.459 -15.864 1.00 51.15 H new ATOM 0 HD12 ILE A 10 0.456 -6.557 -15.137 1.00 51.15 H new ATOM 0 HD13 ILE A 10 2.178 -6.718 -14.721 1.00 51.15 H new ATOM 166 N GLY A 11 -0.855 -11.068 -15.357 1.00 62.32 N ATOM 167 CA GLY A 11 -1.112 -12.415 -14.883 1.00 53.25 C ATOM 168 C GLY A 11 -1.663 -13.317 -15.969 1.00 12.11 C ATOM 169 O GLY A 11 -1.478 -14.533 -15.930 1.00 72.43 O ATOM 0 H GLY A 11 -1.284 -10.329 -14.800 1.00 62.32 H new ATOM 0 HA2 GLY A 11 -0.188 -12.842 -14.494 1.00 53.25 H new ATOM 0 HA3 GLY A 11 -1.819 -12.376 -14.054 1.00 53.25 H new ATOM 173 N LYS A 12 -2.345 -12.721 -16.941 1.00 74.23 N ATOM 174 CA LYS A 12 -2.927 -13.478 -18.044 1.00 24.32 C ATOM 175 C LYS A 12 -2.113 -13.291 -19.321 1.00 75.11 C ATOM 176 O LYS A 12 -2.108 -14.156 -20.197 1.00 14.25 O ATOM 177 CB LYS A 12 -4.374 -13.041 -18.282 1.00 44.33 C ATOM 178 CG LYS A 12 -5.354 -14.200 -18.353 1.00 13.23 C ATOM 179 CD LYS A 12 -6.527 -13.881 -19.266 1.00 41.20 C ATOM 180 CE LYS A 12 -6.242 -14.290 -20.703 1.00 33.31 C ATOM 181 NZ LYS A 12 -6.085 -13.109 -21.595 1.00 11.22 N ATOM 0 H LYS A 12 -2.509 -11.715 -16.988 1.00 74.23 H new ATOM 0 HA LYS A 12 -2.912 -14.534 -17.775 1.00 24.32 H new ATOM 0 HB2 LYS A 12 -4.678 -12.367 -17.481 1.00 44.33 H new ATOM 0 HB3 LYS A 12 -4.426 -12.475 -19.212 1.00 44.33 H new ATOM 0 HG2 LYS A 12 -4.841 -15.091 -18.716 1.00 13.23 H new ATOM 0 HG3 LYS A 12 -5.722 -14.429 -17.353 1.00 13.23 H new ATOM 0 HD2 LYS A 12 -7.418 -14.398 -18.909 1.00 41.20 H new ATOM 0 HD3 LYS A 12 -6.741 -12.813 -19.226 1.00 41.20 H new ATOM 0 HE2 LYS A 12 -5.335 -14.893 -20.736 1.00 33.31 H new ATOM 0 HE3 LYS A 12 -7.055 -14.917 -21.070 1.00 33.31 H new ATOM 0 HZ1 LYS A 12 -5.892 -13.430 -22.565 1.00 11.22 H new ATOM 0 HZ2 LYS A 12 -6.960 -12.547 -21.584 1.00 11.22 H new ATOM 0 HZ3 LYS A 12 -5.293 -12.524 -21.260 1.00 11.22 H new ATOM 195 N MET A 13 -1.423 -12.158 -19.419 1.00 60.11 N ATOM 196 CA MET A 13 -0.603 -11.862 -20.586 1.00 60.24 C ATOM 197 C MET A 13 0.508 -12.894 -20.748 1.00 53.03 C ATOM 198 O MET A 13 1.042 -13.080 -21.841 1.00 63.22 O ATOM 199 CB MET A 13 -0.001 -10.460 -20.471 1.00 74.44 C ATOM 200 CG MET A 13 -1.043 -9.355 -20.395 1.00 1.22 C ATOM 201 SD MET A 13 -1.154 -8.400 -21.919 1.00 71.11 S ATOM 202 CE MET A 13 -2.027 -9.550 -22.977 1.00 21.51 C ATOM 0 H MET A 13 -1.417 -11.431 -18.704 1.00 60.11 H new ATOM 0 HA MET A 13 -1.243 -11.904 -21.467 1.00 60.24 H new ATOM 0 HB2 MET A 13 0.629 -10.416 -19.583 1.00 74.44 H new ATOM 0 HB3 MET A 13 0.646 -10.280 -21.330 1.00 74.44 H new ATOM 0 HG2 MET A 13 -2.016 -9.793 -20.174 1.00 1.22 H new ATOM 0 HG3 MET A 13 -0.799 -8.687 -19.569 1.00 1.22 H new ATOM 0 HE1 MET A 13 -2.344 -9.039 -23.886 1.00 21.51 H new ATOM 0 HE2 MET A 13 -1.367 -10.378 -23.237 1.00 21.51 H new ATOM 0 HE3 MET A 13 -2.902 -9.934 -22.453 1.00 21.51 H new ATOM 212 N VAL A 14 0.852 -13.562 -19.651 1.00 72.34 N ATOM 213 CA VAL A 14 1.900 -14.576 -19.671 1.00 33.21 C ATOM 214 C VAL A 14 1.375 -15.898 -20.221 1.00 63.13 C ATOM 215 O VAL A 14 2.132 -16.695 -20.776 1.00 3.11 O ATOM 216 CB VAL A 14 2.480 -14.813 -18.263 1.00 72.13 C ATOM 217 CG1 VAL A 14 3.606 -15.834 -18.315 1.00 63.04 C ATOM 218 CG2 VAL A 14 2.963 -13.503 -17.661 1.00 4.53 C ATOM 0 H VAL A 14 0.420 -13.419 -18.738 1.00 72.34 H new ATOM 0 HA VAL A 14 2.690 -14.202 -20.323 1.00 33.21 H new ATOM 0 HB VAL A 14 1.691 -15.211 -17.625 1.00 72.13 H new ATOM 0 HG11 VAL A 14 4.003 -15.989 -17.312 1.00 63.04 H new ATOM 0 HG12 VAL A 14 3.224 -16.778 -18.703 1.00 63.04 H new ATOM 0 HG13 VAL A 14 4.399 -15.468 -18.967 1.00 63.04 H new ATOM 0 HG21 VAL A 14 3.370 -13.688 -16.667 1.00 4.53 H new ATOM 0 HG22 VAL A 14 3.738 -13.075 -18.296 1.00 4.53 H new ATOM 0 HG23 VAL A 14 2.128 -12.806 -17.588 1.00 4.53 H new ATOM 228 N TRP A 15 0.076 -16.124 -20.062 1.00 42.45 N ATOM 229 CA TRP A 15 -0.551 -17.350 -20.544 1.00 64.41 C ATOM 230 C TRP A 15 -1.183 -17.136 -21.914 1.00 32.30 C ATOM 231 O TRP A 15 -2.076 -17.882 -22.320 1.00 62.43 O ATOM 232 CB TRP A 15 -1.609 -17.831 -19.550 1.00 74.11 C ATOM 233 CG TRP A 15 -1.083 -18.824 -18.558 1.00 51.52 C ATOM 234 CD1 TRP A 15 -1.195 -18.761 -17.198 1.00 65.02 C ATOM 235 CD2 TRP A 15 -0.362 -20.026 -18.848 1.00 65.11 C ATOM 236 NE1 TRP A 15 -0.587 -19.852 -16.626 1.00 75.31 N ATOM 237 CE2 TRP A 15 -0.070 -20.644 -17.617 1.00 0.32 C ATOM 238 CE3 TRP A 15 0.061 -20.642 -20.028 1.00 24.13 C ATOM 239 CZ2 TRP A 15 0.629 -21.846 -17.534 1.00 43.44 C ATOM 240 CZ3 TRP A 15 0.755 -21.835 -19.945 1.00 53.24 C ATOM 241 CH2 TRP A 15 1.033 -22.426 -18.706 1.00 44.30 C ATOM 0 H TRP A 15 -0.564 -15.475 -19.603 1.00 42.45 H new ATOM 0 HA TRP A 15 0.223 -18.112 -20.637 1.00 64.41 H new ATOM 0 HB2 TRP A 15 -2.012 -16.971 -19.014 1.00 74.11 H new ATOM 0 HB3 TRP A 15 -2.436 -18.280 -20.100 1.00 74.11 H new ATOM 0 HD1 TRP A 15 -1.689 -17.970 -16.653 1.00 65.02 H new ATOM 0 HE1 TRP A 15 -0.530 -20.042 -15.625 1.00 75.31 H new ATOM 0 HE3 TRP A 15 -0.150 -20.195 -20.988 1.00 24.13 H new ATOM 0 HZ2 TRP A 15 0.844 -22.304 -16.580 1.00 43.44 H new ATOM 0 HZ3 TRP A 15 1.088 -22.319 -20.851 1.00 53.24 H new ATOM 0 HH2 TRP A 15 1.577 -23.358 -18.675 1.00 44.30 H new ATOM 252 N SER A 16 -0.716 -16.114 -22.624 1.00 11.55 N ATOM 253 CA SER A 16 -1.240 -15.799 -23.949 1.00 14.30 C ATOM 254 C SER A 16 -0.479 -16.563 -25.028 1.00 5.45 C ATOM 255 O SER A 16 -0.845 -16.531 -26.205 1.00 25.43 O ATOM 256 CB SER A 16 -1.150 -14.296 -24.214 1.00 41.04 C ATOM 257 OG SER A 16 -2.318 -13.820 -24.859 1.00 53.13 O ATOM 0 H SER A 16 0.024 -15.490 -22.304 1.00 11.55 H new ATOM 0 HA SER A 16 -2.286 -16.103 -23.980 1.00 14.30 H new ATOM 0 HB2 SER A 16 -1.009 -13.766 -23.272 1.00 41.04 H new ATOM 0 HB3 SER A 16 -0.278 -14.084 -24.832 1.00 41.04 H new ATOM 0 HG SER A 16 -2.235 -12.856 -25.016 1.00 53.13 H new