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= 0.0664 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 -172:sc= -0.174 (180deg=-0.28) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N PHE A 3 0.650 -0.913 -6.954 1.00 62.31 N ATOM 33 CA PHE A 3 1.577 -1.547 -7.886 1.00 51.12 C ATOM 34 C PHE A 3 1.208 -3.011 -8.107 1.00 70.15 C ATOM 35 O PHE A 3 1.480 -3.580 -9.166 1.00 13.54 O ATOM 36 CB PHE A 3 3.010 -1.444 -7.362 1.00 44.04 C ATOM 37 CG PHE A 3 3.773 -0.281 -7.927 1.00 70.53 C ATOM 38 CD1 PHE A 3 3.214 0.985 -7.954 1.00 23.23 C ATOM 39 CD2 PHE A 3 5.051 -0.455 -8.434 1.00 73.23 C ATOM 40 CE1 PHE A 3 3.913 2.057 -8.475 1.00 35.24 C ATOM 41 CE2 PHE A 3 5.756 0.613 -8.955 1.00 12.44 C ATOM 42 CZ PHE A 3 5.185 1.871 -8.977 1.00 12.31 C ATOM 0 HA PHE A 3 1.509 -1.025 -8.840 1.00 51.12 H new ATOM 0 HB2 PHE A 3 2.986 -1.359 -6.276 1.00 44.04 H new ATOM 0 HB3 PHE A 3 3.542 -2.366 -7.598 1.00 44.04 H new ATOM 0 HD1 PHE A 3 2.219 1.137 -7.563 1.00 23.23 H new ATOM 0 HD2 PHE A 3 5.501 -1.437 -8.422 1.00 73.23 H new ATOM 0 HE1 PHE A 3 3.464 3.039 -8.489 1.00 35.24 H new ATOM 0 HE2 PHE A 3 6.752 0.465 -9.345 1.00 12.44 H new ATOM 0 HZ PHE A 3 5.733 2.707 -9.386 1.00 12.31 H new ATOM 52 N THR A 4 0.586 -3.619 -7.101 1.00 21.32 N ATOM 53 CA THR A 4 0.181 -5.016 -7.184 1.00 32.22 C ATOM 54 C THR A 4 -0.992 -5.193 -8.141 1.00 1.21 C ATOM 55 O THR A 4 -1.182 -6.264 -8.715 1.00 75.11 O ATOM 56 CB THR A 4 -0.210 -5.570 -5.801 1.00 21.43 C ATOM 57 OG1 THR A 4 0.207 -4.665 -4.773 1.00 52.55 O ATOM 58 CG2 THR A 4 0.419 -6.935 -5.568 1.00 53.31 C ATOM 0 H THR A 4 0.352 -3.164 -6.218 1.00 21.32 H new ATOM 0 HA THR A 4 1.039 -5.572 -7.561 1.00 32.22 H new ATOM 0 HB THR A 4 -1.294 -5.677 -5.771 1.00 21.43 H new ATOM 0 HG1 THR A 4 -0.047 -5.025 -3.898 1.00 52.55 H new ATOM 0 HG21 THR A 4 0.129 -7.306 -4.585 1.00 53.31 H new ATOM 0 HG22 THR A 4 0.075 -7.630 -6.334 1.00 53.31 H new ATOM 0 HG23 THR A 4 1.504 -6.849 -5.617 1.00 53.31 H new ATOM 66 N LYS A 5 -1.777 -4.134 -8.308 1.00 62.41 N ATOM 67 CA LYS A 5 -2.933 -4.170 -9.197 1.00 33.02 C ATOM 68 C LYS A 5 -2.519 -4.559 -10.613 1.00 41.21 C ATOM 69 O LYS A 5 -3.324 -5.078 -11.384 1.00 31.14 O ATOM 70 CB LYS A 5 -3.631 -2.807 -9.216 1.00 65.11 C ATOM 71 CG LYS A 5 -5.017 -2.844 -9.834 1.00 51.22 C ATOM 72 CD LYS A 5 -5.549 -1.444 -10.094 1.00 52.44 C ATOM 73 CE LYS A 5 -6.218 -0.863 -8.857 1.00 60.43 C ATOM 74 NZ LYS A 5 -7.243 0.157 -9.208 1.00 61.31 N ATOM 0 H LYS A 5 -1.634 -3.240 -7.839 1.00 62.41 H new ATOM 0 HA LYS A 5 -3.626 -4.922 -8.820 1.00 33.02 H new ATOM 0 HB2 LYS A 5 -3.707 -2.433 -8.195 1.00 65.11 H new ATOM 0 HB3 LYS A 5 -3.014 -2.100 -9.770 1.00 65.11 H new ATOM 0 HG2 LYS A 5 -4.984 -3.401 -10.770 1.00 51.22 H new ATOM 0 HG3 LYS A 5 -5.698 -3.376 -9.170 1.00 51.22 H new ATOM 0 HD2 LYS A 5 -4.731 -0.795 -10.405 1.00 52.44 H new ATOM 0 HD3 LYS A 5 -6.264 -1.472 -10.916 1.00 52.44 H new ATOM 0 HE2 LYS A 5 -6.685 -1.666 -8.286 1.00 60.43 H new ATOM 0 HE3 LYS A 5 -5.462 -0.412 -8.214 1.00 60.43 H new ATOM 0 HZ1 LYS A 5 -7.675 0.528 -8.338 1.00 61.31 H new ATOM 0 HZ2 LYS A 5 -6.793 0.935 -9.731 1.00 61.31 H new ATOM 0 HZ3 LYS A 5 -7.978 -0.279 -9.801 1.00 61.31 H new ATOM 88 N GLY A 6 -1.255 -4.308 -10.945 1.00 50.13 N ATOM 89 CA GLY A 6 -0.756 -4.643 -12.267 1.00 2.31 C ATOM 90 C GLY A 6 -0.406 -6.110 -12.400 1.00 61.42 C ATOM 91 O GLY A 6 -0.318 -6.636 -13.509 1.00 62.13 O ATOM 0 H GLY A 6 -0.569 -3.880 -10.323 1.00 50.13 H new ATOM 0 HA2 GLY A 6 -1.508 -4.383 -13.012 1.00 2.31 H new ATOM 0 HA3 GLY A 6 0.127 -4.041 -12.482 1.00 2.31 H new ATOM 95 N ALA A 7 -0.203 -6.775 -11.267 1.00 53.24 N ATOM 96 CA ALA A 7 0.140 -8.192 -11.263 1.00 11.20 C ATOM 97 C ALA A 7 -1.033 -9.042 -11.738 1.00 24.22 C ATOM 98 O ALA A 7 -0.870 -10.219 -12.056 1.00 25.33 O ATOM 99 CB ALA A 7 0.579 -8.624 -9.872 1.00 30.24 C ATOM 0 H ALA A 7 -0.270 -6.355 -10.340 1.00 53.24 H new ATOM 0 HA ALA A 7 0.967 -8.343 -11.956 1.00 11.20 H new ATOM 0 HB1 ALA A 7 0.832 -9.684 -9.883 1.00 30.24 H new ATOM 0 HB2 ALA A 7 1.452 -8.046 -9.570 1.00 30.24 H new ATOM 0 HB3 ALA A 7 -0.232 -8.452 -9.165 1.00 30.24 H new ATOM 105 N TYR A 8 -2.215 -8.438 -11.784 1.00 71.23 N ATOM 106 CA TYR A 8 -3.417 -9.141 -12.218 1.00 15.13 C ATOM 107 C TYR A 8 -3.479 -9.224 -13.739 1.00 20.35 C ATOM 108 O TYR A 8 -3.593 -10.311 -14.309 1.00 43.20 O ATOM 109 CB TYR A 8 -4.666 -8.437 -11.683 1.00 23.20 C ATOM 110 CG TYR A 8 -5.322 -9.163 -10.530 1.00 53.02 C ATOM 111 CD1 TYR A 8 -4.612 -9.458 -9.374 1.00 31.21 C ATOM 112 CD2 TYR A 8 -6.655 -9.552 -10.599 1.00 12.40 C ATOM 113 CE1 TYR A 8 -5.208 -10.123 -8.319 1.00 64.33 C ATOM 114 CE2 TYR A 8 -7.259 -10.216 -9.549 1.00 62.35 C ATOM 115 CZ TYR A 8 -6.532 -10.499 -8.411 1.00 65.45 C ATOM 116 OH TYR A 8 -7.131 -11.159 -7.363 1.00 23.14 O ATOM 0 H TYR A 8 -2.367 -7.463 -11.526 1.00 71.23 H new ATOM 0 HA TYR A 8 -3.380 -10.154 -11.818 1.00 15.13 H new ATOM 0 HB2 TYR A 8 -4.396 -7.431 -11.362 1.00 23.20 H new ATOM 0 HB3 TYR A 8 -5.388 -8.331 -12.493 1.00 23.20 H new ATOM 0 HD1 TYR A 8 -3.576 -9.163 -9.298 1.00 31.21 H new ATOM 0 HD2 TYR A 8 -7.227 -9.331 -11.488 1.00 12.40 H new ATOM 0 HE1 TYR A 8 -4.640 -10.347 -7.428 1.00 64.33 H new ATOM 0 HE2 TYR A 8 -8.295 -10.512 -9.619 1.00 62.35 H new ATOM 0 HH TYR A 8 -8.065 -11.351 -7.588 1.00 23.14 H new ATOM 126 N TYR A 9 -3.404 -8.070 -14.392 1.00 63.15 N ATOM 127 CA TYR A 9 -3.454 -8.011 -15.849 1.00 20.21 C ATOM 128 C TYR A 9 -2.372 -8.892 -16.467 1.00 55.31 C ATOM 129 O TYR A 9 -2.646 -9.695 -17.360 1.00 4.14 O ATOM 130 CB TYR A 9 -3.288 -6.568 -16.328 1.00 1.25 C ATOM 131 CG TYR A 9 -4.579 -5.931 -16.786 1.00 3.44 C ATOM 132 CD1 TYR A 9 -5.558 -5.560 -15.870 1.00 4.02 C ATOM 133 CD2 TYR A 9 -4.821 -5.695 -18.134 1.00 33.40 C ATOM 134 CE1 TYR A 9 -6.739 -4.977 -16.286 1.00 45.20 C ATOM 135 CE2 TYR A 9 -5.999 -5.110 -18.558 1.00 11.44 C ATOM 136 CZ TYR A 9 -6.955 -4.754 -17.629 1.00 12.14 C ATOM 137 OH TYR A 9 -8.130 -4.172 -18.046 1.00 33.34 O ATOM 0 H TYR A 9 -3.308 -7.163 -13.936 1.00 63.15 H new ATOM 0 HA TYR A 9 -4.427 -8.383 -16.169 1.00 20.21 H new ATOM 0 HB2 TYR A 9 -2.865 -5.972 -15.519 1.00 1.25 H new ATOM 0 HB3 TYR A 9 -2.571 -6.546 -17.148 1.00 1.25 H new ATOM 0 HD1 TYR A 9 -5.392 -5.731 -14.817 1.00 4.02 H new ATOM 0 HD2 TYR A 9 -4.075 -5.974 -18.863 1.00 33.40 H new ATOM 0 HE1 TYR A 9 -7.490 -4.697 -15.562 1.00 45.20 H new ATOM 0 HE2 TYR A 9 -6.170 -4.933 -19.609 1.00 11.44 H new ATOM 0 HH TYR A 9 -8.123 -4.084 -19.022 1.00 33.34 H new ATOM 147 N ILE A 10 -1.144 -8.735 -15.986 1.00 31.53 N ATOM 148 CA ILE A 10 -0.022 -9.516 -16.489 1.00 3.43 C ATOM 149 C ILE A 10 -0.270 -11.012 -16.315 1.00 43.22 C ATOM 150 O ILE A 10 0.276 -11.832 -17.052 1.00 14.43 O ATOM 151 CB ILE A 10 1.291 -9.140 -15.776 1.00 64.14 C ATOM 152 CG1 ILE A 10 1.584 -7.648 -15.953 1.00 10.30 C ATOM 153 CG2 ILE A 10 2.443 -9.978 -16.309 1.00 32.15 C ATOM 154 CD1 ILE A 10 1.701 -7.225 -17.400 1.00 51.15 C ATOM 0 H ILE A 10 -0.901 -8.074 -15.248 1.00 31.53 H new ATOM 0 HA ILE A 10 0.071 -9.286 -17.550 1.00 3.43 H new ATOM 0 HB ILE A 10 1.180 -9.346 -14.711 1.00 64.14 H new ATOM 0 HG12 ILE A 10 0.791 -7.071 -15.477 1.00 10.30 H new ATOM 0 HG13 ILE A 10 2.511 -7.404 -15.435 1.00 10.30 H new ATOM 0 HG21 ILE A 10 3.363 -9.700 -15.795 1.00 32.15 H new ATOM 0 HG22 ILE A 10 2.235 -11.034 -16.136 1.00 32.15 H new ATOM 0 HG23 ILE A 10 2.557 -9.801 -17.379 1.00 32.15 H new ATOM 0 HD11 ILE A 10 1.909 -6.156 -17.451 1.00 51.15 H new ATOM 0 HD12 ILE A 10 2.513 -7.776 -17.876 1.00 51.15 H new ATOM 0 HD13 ILE A 10 0.766 -7.438 -17.918 1.00 51.15 H new ATOM 166 N GLY A 11 -1.101 -11.358 -15.337 1.00 62.32 N ATOM 167 CA GLY A 11 -1.409 -12.753 -15.086 1.00 53.25 C ATOM 168 C GLY A 11 -1.876 -13.478 -16.332 1.00 12.11 C ATOM 169 O GLY A 11 -1.690 -14.687 -16.463 1.00 72.43 O ATOM 0 H GLY A 11 -1.566 -10.697 -14.714 1.00 62.32 H new ATOM 0 HA2 GLY A 11 -0.524 -13.251 -14.690 1.00 53.25 H new ATOM 0 HA3 GLY A 11 -2.182 -12.819 -14.320 1.00 53.25 H new ATOM 173 N LYS A 12 -2.487 -12.738 -17.250 1.00 74.23 N ATOM 174 CA LYS A 12 -2.984 -13.316 -18.494 1.00 24.32 C ATOM 175 C LYS A 12 -2.094 -12.924 -19.669 1.00 75.11 C ATOM 176 O LYS A 12 -2.016 -13.640 -20.667 1.00 14.25 O ATOM 177 CB LYS A 12 -4.421 -12.860 -18.753 1.00 44.33 C ATOM 178 CG LYS A 12 -5.469 -13.781 -18.153 1.00 13.23 C ATOM 179 CD LYS A 12 -6.790 -13.061 -17.945 1.00 41.20 C ATOM 180 CE LYS A 12 -7.917 -13.727 -18.721 1.00 33.31 C ATOM 181 NZ LYS A 12 -8.278 -15.052 -18.148 1.00 11.22 N ATOM 0 H LYS A 12 -2.650 -11.736 -17.157 1.00 74.23 H new ATOM 0 HA LYS A 12 -2.967 -14.401 -18.395 1.00 24.32 H new ATOM 0 HB2 LYS A 12 -4.554 -11.858 -18.346 1.00 44.33 H new ATOM 0 HB3 LYS A 12 -4.583 -12.791 -19.829 1.00 44.33 H new ATOM 0 HG2 LYS A 12 -5.620 -14.638 -18.809 1.00 13.23 H new ATOM 0 HG3 LYS A 12 -5.111 -14.169 -17.199 1.00 13.23 H new ATOM 0 HD2 LYS A 12 -7.036 -13.049 -16.883 1.00 41.20 H new ATOM 0 HD3 LYS A 12 -6.693 -12.022 -18.261 1.00 41.20 H new ATOM 0 HE2 LYS A 12 -8.793 -13.079 -18.717 1.00 33.31 H new ATOM 0 HE3 LYS A 12 -7.617 -13.851 -19.762 1.00 33.31 H new ATOM 0 HZ1 LYS A 12 -9.049 -15.473 -18.705 1.00 11.22 H new ATOM 0 HZ2 LYS A 12 -7.449 -15.679 -18.175 1.00 11.22 H new ATOM 0 HZ3 LYS A 12 -8.588 -14.931 -17.163 1.00 11.22 H new ATOM 195 N MET A 13 -1.423 -11.782 -19.544 1.00 60.11 N ATOM 196 CA MET A 13 -0.538 -11.297 -20.595 1.00 60.24 C ATOM 197 C MET A 13 0.662 -12.223 -20.766 1.00 53.03 C ATOM 198 O MET A 13 1.299 -12.245 -21.819 1.00 63.22 O ATOM 199 CB MET A 13 -0.061 -9.879 -20.276 1.00 74.44 C ATOM 200 CG MET A 13 0.557 -9.163 -21.466 1.00 1.22 C ATOM 201 SD MET A 13 -0.536 -7.916 -22.173 1.00 71.11 S ATOM 202 CE MET A 13 -1.946 -8.923 -22.629 1.00 21.51 C ATOM 0 H MET A 13 -1.476 -11.177 -18.725 1.00 60.11 H new ATOM 0 HA MET A 13 -1.099 -11.282 -21.529 1.00 60.24 H new ATOM 0 HB2 MET A 13 -0.905 -9.295 -19.909 1.00 74.44 H new ATOM 0 HB3 MET A 13 0.671 -9.924 -19.469 1.00 74.44 H new ATOM 0 HG2 MET A 13 1.489 -8.690 -21.156 1.00 1.22 H new ATOM 0 HG3 MET A 13 0.811 -9.895 -22.233 1.00 1.22 H new ATOM 0 HE1 MET A 13 -2.649 -8.324 -23.207 1.00 21.51 H new ATOM 0 HE2 MET A 13 -1.610 -9.769 -23.229 1.00 21.51 H new ATOM 0 HE3 MET A 13 -2.437 -9.290 -21.728 1.00 21.51 H new ATOM 212 N VAL A 14 0.967 -12.987 -19.721 1.00 72.34 N ATOM 213 CA VAL A 14 2.091 -13.917 -19.755 1.00 33.21 C ATOM 214 C VAL A 14 1.745 -15.169 -20.552 1.00 63.13 C ATOM 215 O VAL A 14 2.618 -15.795 -21.153 1.00 3.11 O ATOM 216 CB VAL A 14 2.523 -14.328 -18.335 1.00 72.13 C ATOM 217 CG1 VAL A 14 3.687 -15.303 -18.393 1.00 63.04 C ATOM 218 CG2 VAL A 14 2.884 -13.101 -17.512 1.00 4.53 C ATOM 0 H VAL A 14 0.452 -12.980 -18.841 1.00 72.34 H new ATOM 0 HA VAL A 14 2.917 -13.397 -20.241 1.00 33.21 H new ATOM 0 HB VAL A 14 1.685 -14.829 -17.849 1.00 72.13 H new ATOM 0 HG11 VAL A 14 3.979 -15.582 -17.381 1.00 63.04 H new ATOM 0 HG12 VAL A 14 3.387 -16.195 -18.943 1.00 63.04 H new ATOM 0 HG13 VAL A 14 4.531 -14.832 -18.897 1.00 63.04 H new ATOM 0 HG21 VAL A 14 3.187 -13.410 -16.512 1.00 4.53 H new ATOM 0 HG22 VAL A 14 3.706 -12.570 -17.992 1.00 4.53 H new ATOM 0 HG23 VAL A 14 2.018 -12.442 -17.442 1.00 4.53 H new ATOM 228 N TRP A 15 0.465 -15.528 -20.553 1.00 42.45 N ATOM 229 CA TRP A 15 0.004 -16.706 -21.278 1.00 64.41 C ATOM 230 C TRP A 15 -0.908 -16.311 -22.435 1.00 32.30 C ATOM 231 O TRP A 15 -1.742 -17.101 -22.877 1.00 62.43 O ATOM 232 CB TRP A 15 -0.735 -17.654 -20.331 1.00 74.11 C ATOM 233 CG TRP A 15 -0.100 -19.007 -20.231 1.00 51.52 C ATOM 234 CD1 TRP A 15 0.632 -19.493 -19.185 1.00 65.02 C ATOM 235 CD2 TRP A 15 -0.138 -20.047 -21.214 1.00 65.11 C ATOM 236 NE1 TRP A 15 1.051 -20.773 -19.460 1.00 75.31 N ATOM 237 CE2 TRP A 15 0.591 -21.136 -20.697 1.00 0.32 C ATOM 238 CE3 TRP A 15 -0.719 -20.165 -22.479 1.00 24.13 C ATOM 239 CZ2 TRP A 15 0.754 -22.325 -21.404 1.00 43.44 C ATOM 240 CZ3 TRP A 15 -0.556 -21.347 -23.179 1.00 53.24 C ATOM 241 CH2 TRP A 15 0.175 -22.412 -22.640 1.00 44.30 C ATOM 0 H TRP A 15 -0.270 -15.021 -20.061 1.00 42.45 H new ATOM 0 HA TRP A 15 0.876 -17.216 -21.686 1.00 64.41 H new ATOM 0 HB2 TRP A 15 -0.776 -17.205 -19.338 1.00 74.11 H new ATOM 0 HB3 TRP A 15 -1.764 -17.768 -20.672 1.00 74.11 H new ATOM 0 HD1 TRP A 15 0.849 -18.952 -18.276 1.00 65.02 H new ATOM 0 HE1 TRP A 15 1.614 -21.358 -18.842 1.00 75.31 H new ATOM 0 HE3 TRP A 15 -1.285 -19.349 -22.903 1.00 24.13 H new ATOM 0 HZ2 TRP A 15 1.317 -23.149 -20.991 1.00 43.44 H new ATOM 0 HZ3 TRP A 15 -1.000 -21.450 -24.158 1.00 53.24 H new ATOM 0 HH2 TRP A 15 0.284 -23.321 -23.212 1.00 44.30 H new ATOM 252 N SER A 16 -0.741 -15.085 -22.921 1.00 11.55 N ATOM 253 CA SER A 16 -1.552 -14.585 -24.026 1.00 14.30 C ATOM 254 C SER A 16 -1.020 -15.092 -25.362 1.00 5.45 C ATOM 255 O SER A 16 -1.635 -14.883 -26.409 1.00 25.43 O ATOM 256 CB SER A 16 -1.572 -13.056 -24.019 1.00 41.04 C ATOM 257 OG SER A 16 -2.892 -12.564 -23.857 1.00 53.13 O ATOM 0 H SER A 16 -0.053 -14.420 -22.568 1.00 11.55 H new ATOM 0 HA SER A 16 -2.569 -14.955 -23.896 1.00 14.30 H new ATOM 0 HB2 SER A 16 -0.940 -12.685 -23.212 1.00 41.04 H new ATOM 0 HB3 SER A 16 -1.152 -12.679 -24.952 1.00 41.04 H new ATOM 0 HG SER A 16 -2.878 -11.584 -23.854 1.00 53.13 H new