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= 0.0646 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 -164:sc= -0.101 (180deg=-0.573) USER MOD Single : A 16 SER OG : rot 69:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 32 N PHE A 3 0.673 -1.107 -6.740 1.00 62.31 N ATOM 33 CA PHE A 3 1.590 -1.692 -7.711 1.00 51.12 C ATOM 34 C PHE A 3 1.221 -3.144 -8.003 1.00 70.15 C ATOM 35 O PHE A 3 1.469 -3.653 -9.096 1.00 13.54 O ATOM 36 CB PHE A 3 3.029 -1.615 -7.198 1.00 44.04 C ATOM 37 CG PHE A 3 3.847 -0.547 -7.865 1.00 70.53 C ATOM 38 CD1 PHE A 3 4.266 -0.695 -9.177 1.00 73.23 C ATOM 39 CD2 PHE A 3 4.197 0.606 -7.181 1.00 23.23 C ATOM 40 CE1 PHE A 3 5.019 0.285 -9.793 1.00 12.44 C ATOM 41 CE2 PHE A 3 4.949 1.591 -7.792 1.00 35.24 C ATOM 42 CZ PHE A 3 5.360 1.431 -9.100 1.00 12.31 C ATOM 0 HA PHE A 3 1.510 -1.121 -8.636 1.00 51.12 H new ATOM 0 HB2 PHE A 3 3.014 -1.432 -6.124 1.00 44.04 H new ATOM 0 HB3 PHE A 3 3.513 -2.580 -7.350 1.00 44.04 H new ATOM 0 HD1 PHE A 3 4.001 -1.587 -9.725 1.00 73.23 H new ATOM 0 HD2 PHE A 3 3.878 0.736 -6.157 1.00 23.23 H new ATOM 0 HE1 PHE A 3 5.341 0.156 -10.816 1.00 12.44 H new ATOM 0 HE2 PHE A 3 5.215 2.485 -7.247 1.00 35.24 H new ATOM 0 HZ PHE A 3 5.947 2.200 -9.581 1.00 12.31 H new ATOM 52 N THR A 4 0.625 -3.807 -7.015 1.00 21.32 N ATOM 53 CA THR A 4 0.223 -5.201 -7.164 1.00 32.22 C ATOM 54 C THR A 4 -0.985 -5.328 -8.086 1.00 1.21 C ATOM 55 O THR A 4 -1.199 -6.370 -8.706 1.00 75.11 O ATOM 56 CB THR A 4 -0.116 -5.834 -5.803 1.00 21.43 C ATOM 57 OG1 THR A 4 0.353 -4.996 -4.741 1.00 52.55 O ATOM 58 CG2 THR A 4 0.512 -7.216 -5.679 1.00 53.31 C ATOM 0 H THR A 4 0.410 -3.401 -6.104 1.00 21.32 H new ATOM 0 HA THR A 4 1.069 -5.730 -7.603 1.00 32.22 H new ATOM 0 HB THR A 4 -1.199 -5.935 -5.734 1.00 21.43 H new ATOM 0 HG1 THR A 4 0.131 -5.406 -3.879 1.00 52.55 H new ATOM 0 HG21 THR A 4 0.259 -7.645 -4.709 1.00 53.31 H new ATOM 0 HG22 THR A 4 0.132 -7.861 -6.471 1.00 53.31 H new ATOM 0 HG23 THR A 4 1.595 -7.133 -5.768 1.00 53.31 H new ATOM 66 N LYS A 5 -1.774 -4.262 -8.172 1.00 62.41 N ATOM 67 CA LYS A 5 -2.959 -4.254 -9.019 1.00 33.02 C ATOM 68 C LYS A 5 -2.593 -4.540 -10.471 1.00 41.21 C ATOM 69 O LYS A 5 -3.419 -5.014 -11.248 1.00 31.14 O ATOM 70 CB LYS A 5 -3.673 -2.903 -8.919 1.00 65.11 C ATOM 71 CG LYS A 5 -5.173 -2.990 -9.140 1.00 51.22 C ATOM 72 CD LYS A 5 -5.938 -2.180 -8.107 1.00 52.44 C ATOM 73 CE LYS A 5 -7.249 -2.852 -7.730 1.00 60.43 C ATOM 74 NZ LYS A 5 -8.378 -2.381 -8.579 1.00 61.31 N ATOM 0 H LYS A 5 -1.613 -3.392 -7.664 1.00 62.41 H new ATOM 0 HA LYS A 5 -3.629 -5.040 -8.670 1.00 33.02 H new ATOM 0 HB2 LYS A 5 -3.483 -2.473 -7.935 1.00 65.11 H new ATOM 0 HB3 LYS A 5 -3.245 -2.220 -9.653 1.00 65.11 H new ATOM 0 HG2 LYS A 5 -5.416 -2.629 -10.139 1.00 51.22 H new ATOM 0 HG3 LYS A 5 -5.489 -4.032 -9.093 1.00 51.22 H new ATOM 0 HD2 LYS A 5 -5.324 -2.053 -7.216 1.00 52.44 H new ATOM 0 HD3 LYS A 5 -6.139 -1.184 -8.501 1.00 52.44 H new ATOM 0 HE2 LYS A 5 -7.145 -3.932 -7.830 1.00 60.43 H new ATOM 0 HE3 LYS A 5 -7.473 -2.649 -6.683 1.00 60.43 H new ATOM 0 HZ1 LYS A 5 -9.254 -2.862 -8.291 1.00 61.31 H new ATOM 0 HZ2 LYS A 5 -8.494 -1.354 -8.464 1.00 61.31 H new ATOM 0 HZ3 LYS A 5 -8.176 -2.597 -9.576 1.00 61.31 H new ATOM 88 N GLY A 6 -1.346 -4.249 -10.830 1.00 50.13 N ATOM 89 CA GLY A 6 -0.892 -4.483 -12.189 1.00 2.31 C ATOM 90 C GLY A 6 -0.540 -5.936 -12.440 1.00 61.42 C ATOM 91 O GLY A 6 -0.488 -6.380 -13.587 1.00 62.13 O ATOM 0 H GLY A 6 -0.643 -3.856 -10.205 1.00 50.13 H new ATOM 0 HA2 GLY A 6 -1.670 -4.175 -12.887 1.00 2.31 H new ATOM 0 HA3 GLY A 6 -0.020 -3.861 -12.390 1.00 2.31 H new ATOM 95 N ALA A 7 -0.296 -6.679 -11.365 1.00 53.24 N ATOM 96 CA ALA A 7 0.051 -8.089 -11.475 1.00 11.20 C ATOM 97 C ALA A 7 -1.150 -8.919 -11.911 1.00 24.22 C ATOM 98 O ALA A 7 -1.007 -10.075 -12.313 1.00 25.33 O ATOM 99 CB ALA A 7 0.596 -8.603 -10.149 1.00 30.24 C ATOM 0 H ALA A 7 -0.333 -6.327 -10.408 1.00 53.24 H new ATOM 0 HA ALA A 7 0.824 -8.188 -12.238 1.00 11.20 H new ATOM 0 HB1 ALA A 7 0.851 -9.658 -10.245 1.00 30.24 H new ATOM 0 HB2 ALA A 7 1.487 -8.037 -9.878 1.00 30.24 H new ATOM 0 HB3 ALA A 7 -0.160 -8.482 -9.373 1.00 30.24 H new ATOM 105 N TYR A 8 -2.336 -8.324 -11.830 1.00 71.23 N ATOM 106 CA TYR A 8 -3.563 -9.010 -12.215 1.00 15.13 C ATOM 107 C TYR A 8 -3.711 -9.055 -13.732 1.00 20.35 C ATOM 108 O TYR A 8 -4.287 -9.992 -14.284 1.00 43.20 O ATOM 109 CB TYR A 8 -4.777 -8.315 -11.594 1.00 23.20 C ATOM 110 CG TYR A 8 -6.099 -8.913 -12.015 1.00 53.02 C ATOM 111 CD1 TYR A 8 -6.342 -10.274 -11.881 1.00 31.21 C ATOM 112 CD2 TYR A 8 -7.106 -8.117 -12.547 1.00 12.40 C ATOM 113 CE1 TYR A 8 -7.549 -10.826 -12.265 1.00 64.33 C ATOM 114 CE2 TYR A 8 -8.317 -8.661 -12.932 1.00 62.35 C ATOM 115 CZ TYR A 8 -8.533 -10.016 -12.790 1.00 65.45 C ATOM 116 OH TYR A 8 -9.737 -10.561 -13.173 1.00 23.14 O ATOM 0 H TYR A 8 -2.473 -7.368 -11.501 1.00 71.23 H new ATOM 0 HA TYR A 8 -3.508 -10.033 -11.844 1.00 15.13 H new ATOM 0 HB2 TYR A 8 -4.696 -8.363 -10.508 1.00 23.20 H new ATOM 0 HB3 TYR A 8 -4.761 -7.260 -11.869 1.00 23.20 H new ATOM 0 HD1 TYR A 8 -5.574 -10.912 -11.469 1.00 31.21 H new ATOM 0 HD2 TYR A 8 -6.940 -7.056 -12.662 1.00 12.40 H new ATOM 0 HE1 TYR A 8 -7.721 -11.887 -12.154 1.00 64.33 H new ATOM 0 HE2 TYR A 8 -9.090 -8.028 -13.342 1.00 62.35 H new ATOM 0 HH TYR A 8 -10.320 -9.854 -13.521 1.00 23.14 H new ATOM 126 N TYR A 9 -3.183 -8.036 -14.402 1.00 63.15 N ATOM 127 CA TYR A 9 -3.256 -7.956 -15.855 1.00 20.21 C ATOM 128 C TYR A 9 -2.222 -8.872 -16.504 1.00 55.31 C ATOM 129 O TYR A 9 -2.559 -9.717 -17.333 1.00 4.14 O ATOM 130 CB TYR A 9 -3.039 -6.515 -16.320 1.00 1.25 C ATOM 131 CG TYR A 9 -3.776 -6.173 -17.596 1.00 3.44 C ATOM 132 CD1 TYR A 9 -5.163 -6.205 -17.651 1.00 4.02 C ATOM 133 CD2 TYR A 9 -3.082 -5.817 -18.747 1.00 33.40 C ATOM 134 CE1 TYR A 9 -5.840 -5.894 -18.815 1.00 45.20 C ATOM 135 CE2 TYR A 9 -3.750 -5.503 -19.914 1.00 11.44 C ATOM 136 CZ TYR A 9 -5.129 -5.543 -19.944 1.00 12.14 C ATOM 137 OH TYR A 9 -5.798 -5.233 -21.105 1.00 33.34 O ATOM 0 H TYR A 9 -2.700 -7.254 -13.961 1.00 63.15 H new ATOM 0 HA TYR A 9 -4.249 -8.284 -16.161 1.00 20.21 H new ATOM 0 HB2 TYR A 9 -3.361 -5.835 -15.531 1.00 1.25 H new ATOM 0 HB3 TYR A 9 -1.973 -6.347 -16.470 1.00 1.25 H new ATOM 0 HD1 TYR A 9 -5.723 -6.478 -16.769 1.00 4.02 H new ATOM 0 HD2 TYR A 9 -2.003 -5.786 -18.728 1.00 33.40 H new ATOM 0 HE1 TYR A 9 -6.919 -5.926 -18.841 1.00 45.20 H new ATOM 0 HE2 TYR A 9 -3.196 -5.227 -20.799 1.00 11.44 H new ATOM 0 HH TYR A 9 -5.151 -5.007 -21.805 1.00 33.34 H new ATOM 147 N ILE A 10 -0.963 -8.698 -16.118 1.00 31.53 N ATOM 148 CA ILE A 10 0.121 -9.509 -16.659 1.00 3.43 C ATOM 149 C ILE A 10 -0.133 -10.994 -16.422 1.00 43.22 C ATOM 150 O ILE A 10 0.351 -11.844 -17.167 1.00 14.43 O ATOM 151 CB ILE A 10 1.476 -9.125 -16.038 1.00 64.14 C ATOM 152 CG1 ILE A 10 1.770 -7.642 -16.277 1.00 10.30 C ATOM 153 CG2 ILE A 10 2.587 -9.991 -16.613 1.00 32.15 C ATOM 154 CD1 ILE A 10 1.878 -7.277 -17.742 1.00 51.15 C ATOM 0 H ILE A 10 -0.668 -8.003 -15.433 1.00 31.53 H new ATOM 0 HA ILE A 10 0.155 -9.315 -17.731 1.00 3.43 H new ATOM 0 HB ILE A 10 1.428 -9.297 -14.963 1.00 64.14 H new ATOM 0 HG12 ILE A 10 0.981 -7.045 -15.819 1.00 10.30 H new ATOM 0 HG13 ILE A 10 2.701 -7.379 -15.775 1.00 10.30 H new ATOM 0 HG21 ILE A 10 3.539 -9.707 -16.164 1.00 32.15 H new ATOM 0 HG22 ILE A 10 2.381 -11.039 -16.395 1.00 32.15 H new ATOM 0 HG23 ILE A 10 2.638 -9.848 -17.692 1.00 32.15 H new ATOM 0 HD11 ILE A 10 2.087 -6.212 -17.837 1.00 51.15 H new ATOM 0 HD12 ILE A 10 2.686 -7.848 -18.201 1.00 51.15 H new ATOM 0 HD13 ILE A 10 0.939 -7.509 -18.245 1.00 51.15 H new ATOM 166 N GLY A 11 -0.897 -11.299 -15.378 1.00 62.32 N ATOM 167 CA GLY A 11 -1.203 -12.681 -15.061 1.00 53.25 C ATOM 168 C GLY A 11 -1.781 -13.433 -16.243 1.00 12.11 C ATOM 169 O GLY A 11 -1.648 -14.652 -16.338 1.00 72.43 O ATOM 0 H GLY A 11 -1.310 -10.613 -14.746 1.00 62.32 H new ATOM 0 HA2 GLY A 11 -0.296 -13.183 -14.724 1.00 53.25 H new ATOM 0 HA3 GLY A 11 -1.911 -12.712 -14.233 1.00 53.25 H new ATOM 173 N LYS A 12 -2.425 -12.703 -17.148 1.00 74.23 N ATOM 174 CA LYS A 12 -3.027 -13.307 -18.331 1.00 24.32 C ATOM 175 C LYS A 12 -2.192 -13.018 -19.574 1.00 75.11 C ATOM 176 O LYS A 12 -2.218 -13.778 -20.541 1.00 14.25 O ATOM 177 CB LYS A 12 -4.452 -12.784 -18.528 1.00 44.33 C ATOM 178 CG LYS A 12 -5.243 -13.552 -19.571 1.00 13.23 C ATOM 179 CD LYS A 12 -6.584 -12.896 -19.849 1.00 41.20 C ATOM 180 CE LYS A 12 -7.631 -13.312 -18.829 1.00 33.31 C ATOM 181 NZ LYS A 12 -8.614 -12.223 -18.568 1.00 11.22 N ATOM 0 H LYS A 12 -2.543 -11.692 -17.085 1.00 74.23 H new ATOM 0 HA LYS A 12 -3.061 -14.386 -18.180 1.00 24.32 H new ATOM 0 HB2 LYS A 12 -4.982 -12.830 -17.576 1.00 44.33 H new ATOM 0 HB3 LYS A 12 -4.408 -11.734 -18.818 1.00 44.33 H new ATOM 0 HG2 LYS A 12 -4.667 -13.611 -20.495 1.00 13.23 H new ATOM 0 HG3 LYS A 12 -5.401 -14.575 -19.228 1.00 13.23 H new ATOM 0 HD2 LYS A 12 -6.470 -11.812 -19.833 1.00 41.20 H new ATOM 0 HD3 LYS A 12 -6.922 -13.166 -20.849 1.00 41.20 H new ATOM 0 HE2 LYS A 12 -8.156 -14.197 -19.188 1.00 33.31 H new ATOM 0 HE3 LYS A 12 -7.140 -13.589 -17.896 1.00 33.31 H new ATOM 0 HZ1 LYS A 12 -9.311 -12.546 -17.867 1.00 11.22 H new ATOM 0 HZ2 LYS A 12 -8.116 -11.387 -18.202 1.00 11.22 H new ATOM 0 HZ3 LYS A 12 -9.101 -11.976 -19.453 1.00 11.22 H new ATOM 195 N MET A 13 -1.450 -11.916 -19.540 1.00 60.11 N ATOM 196 CA MET A 13 -0.604 -11.529 -20.662 1.00 60.24 C ATOM 197 C MET A 13 0.465 -12.585 -20.928 1.00 53.03 C ATOM 198 O MET A 13 1.004 -12.672 -22.031 1.00 63.22 O ATOM 199 CB MET A 13 0.055 -10.176 -20.390 1.00 74.44 C ATOM 200 CG MET A 13 0.425 -9.414 -21.653 1.00 1.22 C ATOM 201 SD MET A 13 -0.774 -8.134 -22.069 1.00 71.11 S ATOM 202 CE MET A 13 -2.081 -9.119 -22.797 1.00 21.51 C ATOM 0 H MET A 13 -1.418 -11.275 -18.747 1.00 60.11 H new ATOM 0 HA MET A 13 -1.235 -11.446 -21.547 1.00 60.24 H new ATOM 0 HB2 MET A 13 -0.622 -9.565 -19.792 1.00 74.44 H new ATOM 0 HB3 MET A 13 0.954 -10.332 -19.794 1.00 74.44 H new ATOM 0 HG2 MET A 13 1.407 -8.958 -21.523 1.00 1.22 H new ATOM 0 HG3 MET A 13 0.506 -10.114 -22.484 1.00 1.22 H new ATOM 0 HE1 MET A 13 -2.757 -8.471 -23.355 1.00 21.51 H new ATOM 0 HE2 MET A 13 -1.647 -9.858 -23.471 1.00 21.51 H new ATOM 0 HE3 MET A 13 -2.635 -9.628 -22.008 1.00 21.51 H new ATOM 212 N VAL A 14 0.767 -13.383 -19.909 1.00 72.34 N ATOM 213 CA VAL A 14 1.772 -14.433 -20.032 1.00 33.21 C ATOM 214 C VAL A 14 1.213 -15.643 -20.772 1.00 63.13 C ATOM 215 O VAL A 14 1.957 -16.399 -21.397 1.00 3.11 O ATOM 216 CB VAL A 14 2.287 -14.882 -18.653 1.00 72.13 C ATOM 217 CG1 VAL A 14 3.323 -15.984 -18.803 1.00 63.04 C ATOM 218 CG2 VAL A 14 2.862 -13.698 -17.889 1.00 4.53 C ATOM 0 H VAL A 14 0.330 -13.323 -18.989 1.00 72.34 H new ATOM 0 HA VAL A 14 2.601 -14.013 -20.601 1.00 33.21 H new ATOM 0 HB VAL A 14 1.448 -15.281 -18.083 1.00 72.13 H new ATOM 0 HG11 VAL A 14 3.676 -16.289 -17.818 1.00 63.04 H new ATOM 0 HG12 VAL A 14 2.874 -16.839 -19.308 1.00 63.04 H new ATOM 0 HG13 VAL A 14 4.164 -15.616 -19.391 1.00 63.04 H new ATOM 0 HG21 VAL A 14 3.222 -14.033 -16.916 1.00 4.53 H new ATOM 0 HG22 VAL A 14 3.689 -13.268 -18.453 1.00 4.53 H new ATOM 0 HG23 VAL A 14 2.087 -12.944 -17.750 1.00 4.53 H new ATOM 228 N TRP A 15 -0.102 -15.820 -20.698 1.00 42.45 N ATOM 229 CA TRP A 15 -0.761 -16.939 -21.361 1.00 64.41 C ATOM 230 C TRP A 15 -1.739 -16.445 -22.420 1.00 32.30 C ATOM 231 O TRP A 15 -2.696 -17.137 -22.766 1.00 62.43 O ATOM 232 CB TRP A 15 -1.495 -17.805 -20.336 1.00 74.11 C ATOM 233 CG TRP A 15 -1.002 -19.221 -20.295 1.00 51.52 C ATOM 234 CD1 TRP A 15 -0.214 -19.788 -19.334 1.00 65.02 C ATOM 235 CD2 TRP A 15 -1.266 -20.248 -21.256 1.00 65.11 C ATOM 236 NE1 TRP A 15 0.028 -21.105 -19.640 1.00 75.31 N ATOM 237 CE2 TRP A 15 -0.606 -21.412 -20.815 1.00 0.32 C ATOM 238 CE3 TRP A 15 -1.996 -20.299 -22.448 1.00 24.13 C ATOM 239 CZ2 TRP A 15 -0.656 -22.610 -21.523 1.00 43.44 C ATOM 240 CZ3 TRP A 15 -2.043 -21.488 -23.150 1.00 53.24 C ATOM 241 CH2 TRP A 15 -1.377 -22.630 -22.686 1.00 44.30 C ATOM 0 H TRP A 15 -0.732 -15.203 -20.186 1.00 42.45 H new ATOM 0 HA TRP A 15 0.005 -17.540 -21.852 1.00 64.41 H new ATOM 0 HB2 TRP A 15 -1.383 -17.360 -19.347 1.00 74.11 H new ATOM 0 HB3 TRP A 15 -2.560 -17.805 -20.567 1.00 74.11 H new ATOM 0 HD1 TRP A 15 0.163 -19.276 -18.461 1.00 65.02 H new ATOM 0 HE1 TRP A 15 0.589 -21.750 -19.083 1.00 75.31 H new ATOM 0 HE3 TRP A 15 -2.514 -19.424 -22.813 1.00 24.13 H new ATOM 0 HZ2 TRP A 15 -0.144 -23.492 -21.167 1.00 43.44 H new ATOM 0 HZ3 TRP A 15 -2.603 -21.538 -24.072 1.00 53.24 H new ATOM 0 HH2 TRP A 15 -1.434 -23.545 -23.258 1.00 44.30 H new ATOM 252 N SER A 16 -1.494 -15.242 -22.932 1.00 11.55 N ATOM 253 CA SER A 16 -2.356 -14.654 -23.950 1.00 14.30 C ATOM 254 C SER A 16 -1.798 -14.907 -25.347 1.00 5.45 C ATOM 255 O SER A 16 -2.053 -14.143 -26.278 1.00 25.43 O ATOM 256 CB SER A 16 -2.506 -13.150 -23.713 1.00 41.04 C ATOM 257 OG SER A 16 -3.485 -12.884 -22.724 1.00 53.13 O ATOM 0 H SER A 16 -0.705 -14.656 -22.658 1.00 11.55 H new ATOM 0 HA SER A 16 -3.336 -15.126 -23.879 1.00 14.30 H new ATOM 0 HB2 SER A 16 -1.549 -12.730 -23.404 1.00 41.04 H new ATOM 0 HB3 SER A 16 -2.783 -12.658 -24.645 1.00 41.04 H new ATOM 0 HG SER A 16 -3.157 -13.184 -21.850 1.00 53.13 H new