USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 116 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 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -170:sc=-0.00822 (180deg=-0.074) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.229 3.846 1.887 1.00 0.00 N ATOM 2 CA LYS A 1 3.944 4.033 0.630 1.00 0.00 C ATOM 3 C LYS A 1 3.560 2.958 -0.381 1.00 0.00 C ATOM 4 O LYS A 1 4.118 1.860 -0.376 1.00 0.00 O ATOM 5 CB LYS A 1 5.455 4.006 0.871 1.00 0.00 C ATOM 6 CG LYS A 1 5.989 5.263 1.536 1.00 0.00 C ATOM 7 CD LYS A 1 6.940 6.017 0.621 1.00 0.00 C ATOM 8 CE LYS A 1 6.831 7.520 0.822 1.00 0.00 C ATOM 9 NZ LYS A 1 5.709 8.105 0.036 1.00 0.00 N ATOM 0 H1 LYS A 1 3.507 4.590 2.559 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.205 3.900 1.715 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.464 2.914 2.285 1.00 0.00 H new ATOM 0 HA LYS A 1 3.664 5.005 0.223 1.00 0.00 H new ATOM 0 HB2 LYS A 1 5.700 3.145 1.493 1.00 0.00 H new ATOM 0 HB3 LYS A 1 5.964 3.866 -0.083 1.00 0.00 H new ATOM 0 HG2 LYS A 1 5.157 5.911 1.812 1.00 0.00 H new ATOM 0 HG3 LYS A 1 6.505 4.997 2.459 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.964 5.696 0.814 1.00 0.00 H new ATOM 0 HD3 LYS A 1 6.719 5.771 -0.418 1.00 0.00 H new ATOM 0 HE2 LYS A 1 6.684 7.735 1.880 1.00 0.00 H new ATOM 0 HE3 LYS A 1 7.767 7.995 0.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 5.668 9.131 0.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 5.862 7.922 -0.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 4.812 7.671 0.335 1.00 0.00 H new ATOM 23 N PHE A 2 2.605 3.280 -1.247 1.00 0.00 N ATOM 24 CA PHE A 2 2.147 2.341 -2.264 1.00 0.00 C ATOM 25 C PHE A 2 2.161 2.987 -3.646 1.00 0.00 C ATOM 26 O PHE A 2 2.319 4.201 -3.776 1.00 0.00 O ATOM 27 CB PHE A 2 0.738 1.846 -1.934 1.00 0.00 C ATOM 28 CG PHE A 2 0.700 0.429 -1.438 1.00 0.00 C ATOM 29 CD1 PHE A 2 0.142 -0.576 -2.211 1.00 0.00 C ATOM 30 CD2 PHE A 2 1.223 0.102 -0.197 1.00 0.00 C ATOM 31 CE1 PHE A 2 0.107 -1.881 -1.758 1.00 0.00 C ATOM 32 CE2 PHE A 2 1.191 -1.201 0.262 1.00 0.00 C ATOM 33 CZ PHE A 2 0.631 -2.194 -0.519 1.00 0.00 C ATOM 0 H PHE A 2 2.133 4.184 -1.265 1.00 0.00 H new ATOM 0 HA PHE A 2 2.830 1.491 -2.272 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.300 2.499 -1.179 1.00 0.00 H new ATOM 0 HB3 PHE A 2 0.115 1.927 -2.825 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -0.271 -0.337 -3.180 1.00 0.00 H new ATOM 0 HD2 PHE A 2 1.661 0.874 0.418 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -0.329 -2.655 -2.372 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.603 -1.443 1.230 1.00 0.00 H new ATOM 0 HZ PHE A 2 0.603 -3.213 -0.161 1.00 0.00 H new ATOM 43 N LYS A 3 1.995 2.167 -4.678 1.00 0.00 N ATOM 44 CA LYS A 3 1.987 2.656 -6.052 1.00 0.00 C ATOM 45 C LYS A 3 3.219 3.510 -6.332 1.00 0.00 C ATOM 46 O LYS A 3 3.120 4.725 -6.501 1.00 0.00 O ATOM 47 CB LYS A 3 0.718 3.469 -6.318 1.00 0.00 C ATOM 48 CG LYS A 3 -0.545 2.819 -5.780 1.00 0.00 C ATOM 49 CD LYS A 3 -0.779 1.453 -6.404 1.00 0.00 C ATOM 50 CE LYS A 3 -1.933 0.724 -5.734 1.00 0.00 C ATOM 51 NZ LYS A 3 -3.226 0.978 -6.427 1.00 0.00 N ATOM 0 H LYS A 3 1.864 1.159 -4.589 1.00 0.00 H new ATOM 0 HA LYS A 3 2.005 1.794 -6.719 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.828 4.456 -5.869 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.611 3.618 -7.392 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.470 2.717 -4.697 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.401 3.463 -5.981 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.989 1.569 -7.467 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.128 0.854 -6.321 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.730 -0.347 -5.725 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -2.009 1.043 -4.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -3.988 0.464 -5.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -3.433 1.997 -6.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -3.162 0.651 -7.412 1.00 0.00 H new ATOM 65 N LYS A 4 4.381 2.867 -6.382 1.00 0.00 N ATOM 66 CA LYS A 4 5.633 3.566 -6.645 1.00 0.00 C ATOM 67 C LYS A 4 5.722 3.991 -8.108 1.00 0.00 C ATOM 68 O LYS A 4 4.891 3.603 -8.929 1.00 0.00 O ATOM 69 CB LYS A 4 6.824 2.674 -6.289 1.00 0.00 C ATOM 70 CG LYS A 4 7.006 1.497 -7.231 1.00 0.00 C ATOM 71 CD LYS A 4 7.999 0.488 -6.678 1.00 0.00 C ATOM 72 CE LYS A 4 7.697 -0.918 -7.172 1.00 0.00 C ATOM 73 NZ LYS A 4 8.842 -1.499 -7.926 1.00 0.00 N ATOM 0 H LYS A 4 4.481 1.861 -6.244 1.00 0.00 H new ATOM 0 HA LYS A 4 5.658 4.460 -6.023 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.732 3.276 -6.294 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.696 2.299 -5.274 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.045 1.010 -7.396 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.352 1.856 -8.200 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.009 0.770 -6.974 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.970 0.506 -5.589 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.459 -1.558 -6.322 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.815 -0.896 -7.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.596 -2.458 -8.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.053 -0.902 -8.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.678 -1.543 -7.308 1.00 0.00 H new ATOM 87 N VAL A 5 6.737 4.788 -8.427 1.00 0.00 N ATOM 88 CA VAL A 5 6.936 5.263 -9.791 1.00 0.00 C ATOM 89 C VAL A 5 8.040 4.478 -10.490 1.00 0.00 C ATOM 90 O VAL A 5 8.995 4.031 -9.855 1.00 0.00 O ATOM 91 CB VAL A 5 7.290 6.762 -9.817 1.00 0.00 C ATOM 92 CG1 VAL A 5 7.323 7.278 -11.248 1.00 0.00 C ATOM 93 CG2 VAL A 5 6.303 7.557 -8.977 1.00 0.00 C ATOM 0 H VAL A 5 7.434 5.118 -7.759 1.00 0.00 H new ATOM 0 HA VAL A 5 5.995 5.111 -10.320 1.00 0.00 H new ATOM 0 HB VAL A 5 8.283 6.891 -9.387 1.00 0.00 H new ATOM 0 HG11 VAL A 5 7.575 8.339 -11.247 1.00 0.00 H new ATOM 0 HG12 VAL A 5 8.073 6.728 -11.816 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.345 7.138 -11.708 1.00 0.00 H new ATOM 0 HG21 VAL A 5 6.568 8.614 -9.007 1.00 0.00 H new ATOM 0 HG22 VAL A 5 5.297 7.424 -9.375 1.00 0.00 H new ATOM 0 HG23 VAL A 5 6.335 7.204 -7.946 1.00 0.00 H new ATOM 103 N ILE A 6 7.903 4.315 -11.802 1.00 0.00 N ATOM 104 CA ILE A 6 8.890 3.586 -12.588 1.00 0.00 C ATOM 105 C ILE A 6 9.255 4.349 -13.856 1.00 0.00 C ATOM 106 O ILE A 6 8.542 4.285 -14.858 1.00 0.00 O ATOM 107 CB ILE A 6 8.379 2.185 -12.974 1.00 0.00 C ATOM 108 CG1 ILE A 6 6.852 2.134 -12.887 1.00 0.00 C ATOM 109 CG2 ILE A 6 9.001 1.127 -12.074 1.00 0.00 C ATOM 110 CD1 ILE A 6 6.335 1.852 -11.494 1.00 0.00 C ATOM 0 H ILE A 6 7.118 4.678 -12.343 1.00 0.00 H new ATOM 0 HA ILE A 6 9.776 3.481 -11.962 1.00 0.00 H new ATOM 0 HB ILE A 6 8.674 1.978 -14.003 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.445 3.085 -13.231 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.483 1.365 -13.565 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.630 0.143 -12.359 1.00 0.00 H new ATOM 0 HG22 ILE A 6 10.086 1.151 -12.180 1.00 0.00 H new ATOM 0 HG23 ILE A 6 8.734 1.329 -11.037 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.245 1.830 -11.508 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.713 0.888 -11.154 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.674 2.634 -10.815 1.00 0.00 H new ATOM 122 N TRP A 7 10.370 5.068 -13.807 1.00 0.00 N ATOM 123 CA TRP A 7 10.832 5.842 -14.953 1.00 0.00 C ATOM 124 C TRP A 7 11.478 4.938 -15.996 1.00 0.00 C ATOM 125 O TRP A 7 11.337 5.160 -17.199 1.00 0.00 O ATOM 126 CB TRP A 7 11.826 6.915 -14.504 1.00 0.00 C ATOM 127 CG TRP A 7 12.233 7.846 -15.605 1.00 0.00 C ATOM 128 CD1 TRP A 7 11.739 9.096 -15.846 1.00 0.00 C ATOM 129 CD2 TRP A 7 13.217 7.599 -16.615 1.00 0.00 C ATOM 130 NE1 TRP A 7 12.357 9.642 -16.946 1.00 0.00 N ATOM 131 CE2 TRP A 7 13.269 8.744 -17.435 1.00 0.00 C ATOM 132 CE3 TRP A 7 14.061 6.524 -16.906 1.00 0.00 C ATOM 133 CZ2 TRP A 7 14.130 8.840 -18.525 1.00 0.00 C ATOM 134 CZ3 TRP A 7 14.915 6.622 -17.988 1.00 0.00 C ATOM 135 CH2 TRP A 7 14.945 7.773 -18.787 1.00 0.00 C ATOM 0 H TRP A 7 10.971 5.131 -12.986 1.00 0.00 H new ATOM 0 HA TRP A 7 9.966 6.326 -15.405 1.00 0.00 H new ATOM 0 HB2 TRP A 7 11.383 7.494 -13.694 1.00 0.00 H new ATOM 0 HB3 TRP A 7 12.715 6.430 -14.101 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.975 9.584 -15.259 1.00 0.00 H new ATOM 0 HE1 TRP A 7 12.167 10.566 -17.335 1.00 0.00 H new ATOM 0 HE3 TRP A 7 14.046 5.633 -16.296 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 14.154 9.726 -19.142 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 15.571 5.797 -18.222 1.00 0.00 H new ATOM 0 HH2 TRP A 7 15.624 7.818 -19.625 1.00 0.00 H new ATOM 146 N LYS A 8 12.188 3.916 -15.529 1.00 0.00 N ATOM 147 CA LYS A 8 12.856 2.976 -16.421 1.00 0.00 C ATOM 148 C LYS A 8 11.849 2.285 -17.335 1.00 0.00 C ATOM 149 O LYS A 8 12.143 2.002 -18.497 1.00 0.00 O ATOM 150 CB LYS A 8 13.627 1.932 -15.611 1.00 0.00 C ATOM 151 CG LYS A 8 14.527 2.532 -14.545 1.00 0.00 C ATOM 152 CD LYS A 8 13.935 2.363 -13.156 1.00 0.00 C ATOM 153 CE LYS A 8 14.528 1.160 -12.439 1.00 0.00 C ATOM 154 NZ LYS A 8 14.324 -0.099 -13.208 1.00 0.00 N ATOM 0 H LYS A 8 12.315 3.718 -14.537 1.00 0.00 H new ATOM 0 HA LYS A 8 13.557 3.536 -17.040 1.00 0.00 H new ATOM 0 HB2 LYS A 8 12.916 1.256 -15.136 1.00 0.00 H new ATOM 0 HB3 LYS A 8 14.233 1.332 -16.290 1.00 0.00 H new ATOM 0 HG2 LYS A 8 15.507 2.056 -14.584 1.00 0.00 H new ATOM 0 HG3 LYS A 8 14.679 3.592 -14.750 1.00 0.00 H new ATOM 0 HD2 LYS A 8 14.118 3.264 -12.570 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.854 2.246 -13.232 1.00 0.00 H new ATOM 0 HE2 LYS A 8 15.594 1.321 -12.281 1.00 0.00 H new ATOM 0 HE3 LYS A 8 14.071 1.062 -11.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 14.587 -0.913 -12.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.324 -0.179 -13.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.918 -0.085 -14.061 1.00 0.00 H new ATOM 168 N SER A 9 10.661 2.017 -16.804 1.00 0.00 N ATOM 169 CA SER A 9 9.612 1.357 -17.571 1.00 0.00 C ATOM 170 C SER A 9 9.308 2.128 -18.852 1.00 0.00 C ATOM 171 O SER A 9 9.020 1.537 -19.893 1.00 0.00 O ATOM 172 CB SER A 9 8.341 1.224 -16.729 1.00 0.00 C ATOM 173 OG SER A 9 7.440 0.296 -17.308 1.00 0.00 O ATOM 0 H SER A 9 10.401 2.247 -15.845 1.00 0.00 H new ATOM 0 HA SER A 9 9.966 0.362 -17.841 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.601 0.902 -15.721 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.858 2.197 -16.638 1.00 0.00 H new ATOM 0 HG SER A 9 6.637 0.228 -16.750 1.00 0.00 H new ATOM 179 N PHE A 10 9.374 3.453 -18.767 1.00 0.00 N ATOM 180 CA PHE A 10 9.105 4.307 -19.918 1.00 0.00 C ATOM 181 C PHE A 10 10.324 4.387 -20.832 1.00 0.00 C ATOM 182 O PHE A 10 10.201 4.330 -22.056 1.00 0.00 O ATOM 183 CB PHE A 10 8.707 5.710 -19.456 1.00 0.00 C ATOM 184 CG PHE A 10 7.381 5.756 -18.752 1.00 0.00 C ATOM 185 CD1 PHE A 10 7.317 5.909 -17.377 1.00 0.00 C ATOM 186 CD2 PHE A 10 6.198 5.644 -19.466 1.00 0.00 C ATOM 187 CE1 PHE A 10 6.098 5.952 -16.726 1.00 0.00 C ATOM 188 CE2 PHE A 10 4.977 5.687 -18.820 1.00 0.00 C ATOM 189 CZ PHE A 10 4.927 5.839 -17.448 1.00 0.00 C ATOM 0 H PHE A 10 9.611 3.958 -17.913 1.00 0.00 H new ATOM 0 HA PHE A 10 8.280 3.869 -20.480 1.00 0.00 H new ATOM 0 HB2 PHE A 10 9.477 6.096 -18.788 1.00 0.00 H new ATOM 0 HB3 PHE A 10 8.673 6.373 -20.321 1.00 0.00 H new ATOM 0 HD1 PHE A 10 8.230 5.996 -16.807 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.231 5.522 -20.539 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.062 6.074 -15.654 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.062 5.602 -19.388 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.974 5.869 -16.941 1.00 0.00 H new ATOM 199 N LEU A 11 11.500 4.520 -20.229 1.00 0.00 N ATOM 200 CA LEU A 11 12.743 4.609 -20.988 1.00 0.00 C ATOM 201 C LEU A 11 12.636 5.660 -22.087 1.00 0.00 C ATOM 202 O LEU A 11 11.980 6.688 -21.916 1.00 0.00 O ATOM 203 CB LEU A 11 13.089 3.249 -21.598 1.00 0.00 C ATOM 204 CG LEU A 11 14.554 2.821 -21.496 1.00 0.00 C ATOM 205 CD1 LEU A 11 14.726 1.391 -21.984 1.00 0.00 C ATOM 206 CD2 LEU A 11 15.443 3.768 -22.288 1.00 0.00 C ATOM 0 H LEU A 11 11.619 4.569 -19.217 1.00 0.00 H new ATOM 0 HA LEU A 11 13.538 4.906 -20.304 1.00 0.00 H new ATOM 0 HB2 LEU A 11 12.475 2.489 -21.114 1.00 0.00 H new ATOM 0 HB3 LEU A 11 12.808 3.263 -22.651 1.00 0.00 H new ATOM 0 HG LEU A 11 14.854 2.865 -20.449 1.00 0.00 H new ATOM 0 HD11 LEU A 11 15.774 1.103 -21.904 1.00 0.00 H new ATOM 0 HD12 LEU A 11 14.119 0.723 -21.374 1.00 0.00 H new ATOM 0 HD13 LEU A 11 14.408 1.321 -23.024 1.00 0.00 H new ATOM 0 HD21 LEU A 11 16.482 3.448 -22.204 1.00 0.00 H new ATOM 0 HD22 LEU A 11 15.144 3.757 -23.336 1.00 0.00 H new ATOM 0 HD23 LEU A 11 15.342 4.779 -21.892 1.00 0.00 H new TER 218 LEU A 11