USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=6 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= 0.0677 USER MOD Single : A 5 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0757) 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 -115:sc= -1.24 (180deg=-5.8!) USER MOD Single : A 16 SER OG : rot -18:sc= 0.887 USER MOD ----------------------------------------------------------------- ATOM 32 N PHE A 3 0.766 -2.229 -5.253 1.00 62.31 N ATOM 33 CA PHE A 3 1.521 -2.309 -6.499 1.00 51.12 C ATOM 34 C PHE A 3 1.155 -3.571 -7.275 1.00 70.15 C ATOM 35 O PHE A 3 1.279 -3.620 -8.499 1.00 13.54 O ATOM 36 CB PHE A 3 3.024 -2.292 -6.211 1.00 44.04 C ATOM 37 CG PHE A 3 3.872 -2.350 -7.448 1.00 70.53 C ATOM 38 CD1 PHE A 3 4.181 -3.565 -8.037 1.00 73.23 C ATOM 39 CD2 PHE A 3 4.360 -1.188 -8.026 1.00 23.23 C ATOM 40 CE1 PHE A 3 4.962 -3.621 -9.176 1.00 12.44 C ATOM 41 CE2 PHE A 3 5.141 -1.238 -9.164 1.00 35.24 C ATOM 42 CZ PHE A 3 5.441 -2.455 -9.741 1.00 12.31 C ATOM 0 HA PHE A 3 1.265 -1.442 -7.107 1.00 51.12 H new ATOM 0 HB2 PHE A 3 3.269 -1.387 -5.654 1.00 44.04 H new ATOM 0 HB3 PHE A 3 3.273 -3.138 -5.570 1.00 44.04 H new ATOM 0 HD1 PHE A 3 3.807 -4.480 -7.601 1.00 73.23 H new ATOM 0 HD2 PHE A 3 4.127 -0.232 -7.581 1.00 23.23 H new ATOM 0 HE1 PHE A 3 5.197 -4.575 -9.624 1.00 12.44 H new ATOM 0 HE2 PHE A 3 5.517 -0.325 -9.602 1.00 35.24 H new ATOM 0 HZ PHE A 3 6.049 -2.496 -10.633 1.00 12.31 H new ATOM 52 N THR A 4 0.705 -4.593 -6.552 1.00 21.32 N ATOM 53 CA THR A 4 0.323 -5.857 -7.171 1.00 32.22 C ATOM 54 C THR A 4 -0.924 -5.692 -8.033 1.00 1.21 C ATOM 55 O THR A 4 -1.164 -6.475 -8.952 1.00 75.11 O ATOM 56 CB THR A 4 0.062 -6.944 -6.112 1.00 21.43 C ATOM 57 OG1 THR A 4 0.559 -6.518 -4.838 1.00 52.55 O ATOM 58 CG2 THR A 4 0.725 -8.254 -6.508 1.00 53.31 C ATOM 0 H THR A 4 0.596 -4.570 -5.538 1.00 21.32 H new ATOM 0 HA THR A 4 1.157 -6.167 -7.800 1.00 32.22 H new ATOM 0 HB THR A 4 -1.014 -7.104 -6.046 1.00 21.43 H new ATOM 0 HG1 THR A 4 0.387 -7.214 -4.170 1.00 52.55 H new ATOM 0 HG21 THR A 4 0.527 -9.007 -5.745 1.00 53.31 H new ATOM 0 HG22 THR A 4 0.323 -8.591 -7.463 1.00 53.31 H new ATOM 0 HG23 THR A 4 1.801 -8.104 -6.600 1.00 53.31 H new ATOM 66 N LYS A 5 -1.715 -4.668 -7.730 1.00 62.41 N ATOM 67 CA LYS A 5 -2.938 -4.399 -8.477 1.00 33.02 C ATOM 68 C LYS A 5 -2.641 -4.232 -9.964 1.00 41.21 C ATOM 69 O LYS A 5 -3.507 -4.455 -10.808 1.00 31.14 O ATOM 70 CB LYS A 5 -3.623 -3.141 -7.938 1.00 65.11 C ATOM 71 CG LYS A 5 -5.111 -3.318 -7.690 1.00 51.22 C ATOM 72 CD LYS A 5 -5.906 -2.128 -8.202 1.00 52.44 C ATOM 73 CE LYS A 5 -7.361 -2.495 -8.448 1.00 60.43 C ATOM 74 NZ LYS A 5 -8.017 -3.019 -7.218 1.00 61.31 N ATOM 0 H LYS A 5 -1.531 -4.011 -6.972 1.00 62.41 H new ATOM 0 HA LYS A 5 -3.606 -5.251 -8.351 1.00 33.02 H new ATOM 0 HB2 LYS A 5 -3.140 -2.846 -7.006 1.00 65.11 H new ATOM 0 HB3 LYS A 5 -3.476 -2.325 -8.646 1.00 65.11 H new ATOM 0 HG2 LYS A 5 -5.457 -4.227 -8.182 1.00 51.22 H new ATOM 0 HG3 LYS A 5 -5.291 -3.445 -6.622 1.00 51.22 H new ATOM 0 HD2 LYS A 5 -5.852 -1.314 -7.479 1.00 52.44 H new ATOM 0 HD3 LYS A 5 -5.460 -1.762 -9.127 1.00 52.44 H new ATOM 0 HE2 LYS A 5 -7.902 -1.617 -8.802 1.00 60.43 H new ATOM 0 HE3 LYS A 5 -7.418 -3.245 -9.237 1.00 60.43 H new ATOM 0 HZ1 LYS A 5 -9.037 -3.130 -7.389 1.00 61.31 H new ATOM 0 HZ2 LYS A 5 -7.605 -3.941 -6.971 1.00 61.31 H new ATOM 0 HZ3 LYS A 5 -7.868 -2.352 -6.434 1.00 61.31 H new ATOM 88 N GLY A 6 -1.410 -3.839 -10.276 1.00 50.13 N ATOM 89 CA GLY A 6 -1.021 -3.649 -11.661 1.00 2.31 C ATOM 90 C GLY A 6 -0.513 -4.927 -12.301 1.00 61.42 C ATOM 91 O GLY A 6 -0.387 -5.009 -13.521 1.00 62.13 O ATOM 0 H GLY A 6 -0.675 -3.649 -9.594 1.00 50.13 H new ATOM 0 HA2 GLY A 6 -1.875 -3.277 -12.227 1.00 2.31 H new ATOM 0 HA3 GLY A 6 -0.245 -2.885 -11.716 1.00 2.31 H new ATOM 95 N ALA A 7 -0.219 -5.924 -11.473 1.00 53.24 N ATOM 96 CA ALA A 7 0.278 -7.203 -11.965 1.00 11.20 C ATOM 97 C ALA A 7 -0.859 -8.204 -12.134 1.00 24.22 C ATOM 98 O ALA A 7 -0.643 -9.416 -12.091 1.00 25.33 O ATOM 99 CB ALA A 7 1.335 -7.757 -11.021 1.00 30.24 C ATOM 0 H ALA A 7 -0.316 -5.871 -10.459 1.00 53.24 H new ATOM 0 HA ALA A 7 0.731 -7.037 -12.943 1.00 11.20 H new ATOM 0 HB1 ALA A 7 1.697 -8.712 -11.401 1.00 30.24 H new ATOM 0 HB2 ALA A 7 2.166 -7.055 -10.953 1.00 30.24 H new ATOM 0 HB3 ALA A 7 0.900 -7.901 -10.032 1.00 30.24 H new ATOM 105 N TYR A 8 -2.068 -7.692 -12.326 1.00 71.23 N ATOM 106 CA TYR A 8 -3.241 -8.542 -12.498 1.00 15.13 C ATOM 107 C TYR A 8 -3.408 -8.948 -13.960 1.00 20.35 C ATOM 108 O TYR A 8 -3.504 -10.133 -14.280 1.00 43.20 O ATOM 109 CB TYR A 8 -4.498 -7.820 -12.011 1.00 23.20 C ATOM 110 CG TYR A 8 -5.314 -8.623 -11.024 1.00 53.02 C ATOM 111 CD1 TYR A 8 -6.018 -9.751 -11.428 1.00 31.21 C ATOM 112 CD2 TYR A 8 -5.379 -8.254 -9.685 1.00 12.40 C ATOM 113 CE1 TYR A 8 -6.764 -10.487 -10.530 1.00 64.33 C ATOM 114 CE2 TYR A 8 -6.123 -8.987 -8.780 1.00 62.35 C ATOM 115 CZ TYR A 8 -6.814 -10.101 -9.207 1.00 65.45 C ATOM 116 OH TYR A 8 -7.555 -10.833 -8.307 1.00 23.14 O ATOM 0 H TYR A 8 -2.263 -6.692 -12.367 1.00 71.23 H new ATOM 0 HA TYR A 8 -3.096 -9.443 -11.902 1.00 15.13 H new ATOM 0 HB2 TYR A 8 -4.208 -6.877 -11.548 1.00 23.20 H new ATOM 0 HB3 TYR A 8 -5.122 -7.575 -12.871 1.00 23.20 H new ATOM 0 HD1 TYR A 8 -5.981 -10.057 -12.463 1.00 31.21 H new ATOM 0 HD2 TYR A 8 -4.840 -7.381 -9.347 1.00 12.40 H new ATOM 0 HE1 TYR A 8 -7.306 -11.361 -10.862 1.00 64.33 H new ATOM 0 HE2 TYR A 8 -6.163 -8.689 -7.743 1.00 62.35 H new ATOM 0 HH TYR A 8 -7.483 -10.427 -7.418 1.00 23.14 H new ATOM 126 N TYR A 9 -3.442 -7.955 -14.843 1.00 63.15 N ATOM 127 CA TYR A 9 -3.599 -8.208 -16.270 1.00 20.21 C ATOM 128 C TYR A 9 -2.471 -9.091 -16.796 1.00 55.31 C ATOM 129 O TYR A 9 -2.675 -9.912 -17.690 1.00 4.14 O ATOM 130 CB TYR A 9 -3.630 -6.887 -17.042 1.00 1.25 C ATOM 131 CG TYR A 9 -4.017 -7.045 -18.496 1.00 3.44 C ATOM 132 CD1 TYR A 9 -5.077 -7.862 -18.868 1.00 4.02 C ATOM 133 CD2 TYR A 9 -3.325 -6.372 -19.495 1.00 33.40 C ATOM 134 CE1 TYR A 9 -5.434 -8.009 -20.194 1.00 45.20 C ATOM 135 CE2 TYR A 9 -3.676 -6.512 -20.825 1.00 11.44 C ATOM 136 CZ TYR A 9 -4.730 -7.333 -21.168 1.00 12.14 C ATOM 137 OH TYR A 9 -5.084 -7.475 -22.491 1.00 33.34 O ATOM 0 H TYR A 9 -3.363 -6.969 -14.595 1.00 63.15 H new ATOM 0 HA TYR A 9 -4.544 -8.731 -16.418 1.00 20.21 H new ATOM 0 HB2 TYR A 9 -4.334 -6.210 -16.559 1.00 1.25 H new ATOM 0 HB3 TYR A 9 -2.647 -6.419 -16.985 1.00 1.25 H new ATOM 0 HD1 TYR A 9 -5.631 -8.391 -18.107 1.00 4.02 H new ATOM 0 HD2 TYR A 9 -2.499 -5.729 -19.228 1.00 33.40 H new ATOM 0 HE1 TYR A 9 -6.260 -8.650 -20.466 1.00 45.20 H new ATOM 0 HE2 TYR A 9 -3.128 -5.982 -21.590 1.00 11.44 H new ATOM 0 HH TYR A 9 -4.489 -6.931 -23.049 1.00 33.34 H new ATOM 147 N ILE A 10 -1.280 -8.915 -16.232 1.00 31.53 N ATOM 148 CA ILE A 10 -0.120 -9.696 -16.641 1.00 3.43 C ATOM 149 C ILE A 10 -0.332 -11.181 -16.368 1.00 43.22 C ATOM 150 O ILE A 10 0.267 -12.036 -17.021 1.00 14.43 O ATOM 151 CB ILE A 10 1.157 -9.230 -15.917 1.00 64.14 C ATOM 152 CG1 ILE A 10 1.328 -7.717 -16.062 1.00 10.30 C ATOM 153 CG2 ILE A 10 2.375 -9.961 -16.464 1.00 32.15 C ATOM 154 CD1 ILE A 10 1.397 -7.251 -17.499 1.00 51.15 C ATOM 0 H ILE A 10 -1.094 -8.239 -15.491 1.00 31.53 H new ATOM 0 HA ILE A 10 0.002 -9.540 -17.713 1.00 3.43 H new ATOM 0 HB ILE A 10 1.062 -9.467 -14.857 1.00 64.14 H new ATOM 0 HG12 ILE A 10 0.496 -7.217 -15.566 1.00 10.30 H new ATOM 0 HG13 ILE A 10 2.238 -7.411 -15.545 1.00 10.30 H new ATOM 0 HG21 ILE A 10 3.269 -9.620 -15.942 1.00 32.15 H new ATOM 0 HG22 ILE A 10 2.254 -11.034 -16.313 1.00 32.15 H new ATOM 0 HG23 ILE A 10 2.476 -9.753 -17.529 1.00 32.15 H new ATOM 0 HD11 ILE A 10 1.518 -6.168 -17.525 1.00 51.15 H new ATOM 0 HD12 ILE A 10 2.245 -7.723 -17.994 1.00 51.15 H new ATOM 0 HD13 ILE A 10 0.477 -7.525 -18.015 1.00 51.15 H new ATOM 166 N GLY A 11 -1.192 -11.481 -15.400 1.00 62.32 N ATOM 167 CA GLY A 11 -1.469 -12.864 -15.058 1.00 53.25 C ATOM 168 C GLY A 11 -1.929 -13.676 -16.253 1.00 12.11 C ATOM 169 O GLY A 11 -1.784 -14.899 -16.275 1.00 72.43 O ATOM 0 H GLY A 11 -1.702 -10.792 -14.847 1.00 62.32 H new ATOM 0 HA2 GLY A 11 -0.571 -13.318 -14.638 1.00 53.25 H new ATOM 0 HA3 GLY A 11 -2.235 -12.897 -14.283 1.00 53.25 H new ATOM 173 N LYS A 12 -2.486 -12.996 -17.250 1.00 74.23 N ATOM 174 CA LYS A 12 -2.968 -13.661 -18.454 1.00 24.32 C ATOM 175 C LYS A 12 -2.035 -13.399 -19.631 1.00 75.11 C ATOM 176 O LYS A 12 -1.961 -14.196 -20.565 1.00 14.25 O ATOM 177 CB LYS A 12 -4.381 -13.181 -18.794 1.00 44.33 C ATOM 178 CG LYS A 12 -5.426 -14.283 -18.743 1.00 13.23 C ATOM 179 CD LYS A 12 -6.836 -13.716 -18.772 1.00 41.20 C ATOM 180 CE LYS A 12 -7.408 -13.715 -20.181 1.00 33.31 C ATOM 181 NZ LYS A 12 -8.289 -12.538 -20.420 1.00 11.22 N ATOM 0 H LYS A 12 -2.615 -11.984 -17.247 1.00 74.23 H new ATOM 0 HA LYS A 12 -2.990 -14.734 -18.263 1.00 24.32 H new ATOM 0 HB2 LYS A 12 -4.664 -12.391 -18.099 1.00 44.33 H new ATOM 0 HB3 LYS A 12 -4.376 -12.742 -19.792 1.00 44.33 H new ATOM 0 HG2 LYS A 12 -5.287 -14.957 -19.588 1.00 13.23 H new ATOM 0 HG3 LYS A 12 -5.289 -14.874 -17.837 1.00 13.23 H new ATOM 0 HD2 LYS A 12 -7.479 -14.304 -18.118 1.00 41.20 H new ATOM 0 HD3 LYS A 12 -6.828 -12.699 -18.381 1.00 41.20 H new ATOM 0 HE2 LYS A 12 -6.593 -13.711 -20.904 1.00 33.31 H new ATOM 0 HE3 LYS A 12 -7.974 -14.632 -20.344 1.00 33.31 H new ATOM 0 HZ1 LYS A 12 -8.659 -12.573 -21.391 1.00 11.22 H new ATOM 0 HZ2 LYS A 12 -9.081 -12.555 -19.746 1.00 11.22 H new ATOM 0 HZ3 LYS A 12 -7.742 -11.663 -20.289 1.00 11.22 H new ATOM 195 N MET A 13 -1.322 -12.279 -19.577 1.00 60.11 N ATOM 196 CA MET A 13 -0.390 -11.915 -20.639 1.00 60.24 C ATOM 197 C MET A 13 0.690 -12.980 -20.804 1.00 53.03 C ATOM 198 O MET A 13 1.311 -13.089 -21.860 1.00 63.22 O ATOM 199 CB MET A 13 0.256 -10.561 -20.338 1.00 74.44 C ATOM 200 CG MET A 13 -0.700 -9.386 -20.485 1.00 1.22 C ATOM 201 SD MET A 13 -0.036 -8.078 -21.532 1.00 71.11 S ATOM 202 CE MET A 13 1.531 -7.759 -20.723 1.00 21.51 C ATOM 0 H MET A 13 -1.371 -11.608 -18.810 1.00 60.11 H new ATOM 0 HA MET A 13 -0.951 -11.844 -21.571 1.00 60.24 H new ATOM 0 HB2 MET A 13 0.650 -10.573 -19.322 1.00 74.44 H new ATOM 0 HB3 MET A 13 1.104 -10.415 -21.007 1.00 74.44 H new ATOM 0 HG2 MET A 13 -1.642 -9.739 -20.905 1.00 1.22 H new ATOM 0 HG3 MET A 13 -0.923 -8.979 -19.499 1.00 1.22 H new ATOM 0 HE1 MET A 13 1.530 -6.749 -20.314 1.00 21.51 H new ATOM 0 HE2 MET A 13 1.677 -8.477 -19.916 1.00 21.51 H new ATOM 0 HE3 MET A 13 2.340 -7.857 -21.446 1.00 21.51 H new ATOM 212 N VAL A 14 0.907 -13.764 -19.752 1.00 72.34 N ATOM 213 CA VAL A 14 1.910 -14.820 -19.781 1.00 33.21 C ATOM 214 C VAL A 14 1.459 -15.983 -20.658 1.00 63.13 C ATOM 215 O VAL A 14 2.282 -16.712 -21.212 1.00 3.11 O ATOM 216 CB VAL A 14 2.213 -15.347 -18.366 1.00 72.13 C ATOM 217 CG1 VAL A 14 3.333 -16.375 -18.406 1.00 63.04 C ATOM 218 CG2 VAL A 14 2.566 -14.198 -17.434 1.00 4.53 C ATOM 0 H VAL A 14 0.401 -13.687 -18.870 1.00 72.34 H new ATOM 0 HA VAL A 14 2.816 -14.383 -20.199 1.00 33.21 H new ATOM 0 HB VAL A 14 1.318 -15.836 -17.981 1.00 72.13 H new ATOM 0 HG11 VAL A 14 3.532 -16.735 -17.397 1.00 63.04 H new ATOM 0 HG12 VAL A 14 3.036 -17.212 -19.038 1.00 63.04 H new ATOM 0 HG13 VAL A 14 4.234 -15.916 -18.812 1.00 63.04 H new ATOM 0 HG21 VAL A 14 2.777 -14.589 -16.439 1.00 4.53 H new ATOM 0 HG22 VAL A 14 3.446 -13.678 -17.814 1.00 4.53 H new ATOM 0 HG23 VAL A 14 1.729 -13.502 -17.381 1.00 4.53 H new ATOM 228 N TRP A 15 0.148 -16.149 -20.781 1.00 42.45 N ATOM 229 CA TRP A 15 -0.414 -17.225 -21.592 1.00 64.41 C ATOM 230 C TRP A 15 -0.334 -16.884 -23.076 1.00 32.30 C ATOM 231 O TRP A 15 -0.423 -17.766 -23.929 1.00 62.43 O ATOM 232 CB TRP A 15 -1.867 -17.486 -21.193 1.00 74.11 C ATOM 233 CG TRP A 15 -2.026 -18.645 -20.256 1.00 51.52 C ATOM 234 CD1 TRP A 15 -2.181 -18.586 -18.899 1.00 65.02 C ATOM 235 CD2 TRP A 15 -2.042 -20.033 -20.604 1.00 65.11 C ATOM 236 NE1 TRP A 15 -2.294 -19.856 -18.385 1.00 75.31 N ATOM 237 CE2 TRP A 15 -2.212 -20.761 -19.410 1.00 0.32 C ATOM 238 CE3 TRP A 15 -1.933 -20.732 -21.809 1.00 24.13 C ATOM 239 CZ2 TRP A 15 -2.274 -22.151 -19.389 1.00 43.44 C ATOM 240 CZ3 TRP A 15 -1.994 -22.113 -21.786 1.00 53.24 C ATOM 241 CH2 TRP A 15 -2.164 -22.810 -20.583 1.00 44.30 C ATOM 0 H TRP A 15 -0.547 -15.553 -20.330 1.00 42.45 H new ATOM 0 HA TRP A 15 0.171 -18.127 -21.413 1.00 64.41 H new ATOM 0 HB2 TRP A 15 -2.274 -16.590 -20.724 1.00 74.11 H new ATOM 0 HB3 TRP A 15 -2.456 -17.671 -22.092 1.00 74.11 H new ATOM 0 HD1 TRP A 15 -2.210 -17.677 -18.317 1.00 65.02 H new ATOM 0 HE1 TRP A 15 -2.419 -20.087 -17.399 1.00 75.31 H new ATOM 0 HE3 TRP A 15 -1.803 -20.203 -22.742 1.00 24.13 H new ATOM 0 HZ2 TRP A 15 -2.404 -22.691 -18.463 1.00 43.44 H new ATOM 0 HZ3 TRP A 15 -1.909 -22.664 -22.711 1.00 53.24 H new ATOM 0 HH2 TRP A 15 -2.209 -23.889 -20.598 1.00 44.30 H new ATOM 252 N SER A 16 -0.165 -15.600 -23.377 1.00 11.55 N ATOM 253 CA SER A 16 -0.079 -15.144 -24.758 1.00 14.30 C ATOM 254 C SER A 16 1.377 -15.012 -25.196 1.00 5.45 C ATOM 255 O SER A 16 1.702 -14.229 -26.090 1.00 25.43 O ATOM 256 CB SER A 16 -0.796 -13.803 -24.922 1.00 41.04 C ATOM 257 OG SER A 16 -0.161 -12.790 -24.161 1.00 53.13 O ATOM 0 H SER A 16 -0.085 -14.858 -22.682 1.00 11.55 H new ATOM 0 HA SER A 16 -0.566 -15.887 -25.390 1.00 14.30 H new ATOM 0 HB2 SER A 16 -0.807 -13.519 -25.974 1.00 41.04 H new ATOM 0 HB3 SER A 16 -1.835 -13.901 -24.607 1.00 41.04 H new ATOM 0 HG SER A 16 0.406 -13.202 -23.476 1.00 53.13 H new