USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 87 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 170:sc=-0.00696 (180deg=-0.119) USER MOD Single : A 8 THR OG1 : rot 73:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -17.724 -0.102 -0.810 1.00 25.00 N ATOM 30 CA LEU A 3 -17.685 -1.567 -0.775 1.00 25.00 C ATOM 31 C LEU A 3 -18.409 -2.166 -1.989 1.00 25.00 C ATOM 32 O LEU A 3 -17.839 -3.006 -2.698 1.00 25.00 O ATOM 33 CB LEU A 3 -18.313 -2.078 0.524 1.00 25.00 C ATOM 34 CG LEU A 3 -18.322 -3.601 0.761 1.00 25.00 C ATOM 35 CD1 LEU A 3 -16.922 -4.158 0.931 1.00 25.00 C ATOM 36 CD2 LEU A 3 -19.176 -3.917 1.995 1.00 25.00 C ATOM 0 HA LEU A 3 -16.643 -1.883 -0.814 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -17.788 -1.611 1.357 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -19.344 -1.726 0.560 1.00 25.00 H new ATOM 0 HG LEU A 3 -18.751 -4.079 -0.119 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -16.976 -5.234 1.096 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -16.339 -3.957 0.032 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -16.443 -3.684 1.788 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -19.185 -4.994 2.166 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -18.756 -3.415 2.866 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -20.195 -3.567 1.831 1.00 25.00 H new ATOM 48 N LYS A 4 -19.624 -1.698 -2.275 1.00 25.00 N ATOM 49 CA LYS A 4 -20.340 -2.168 -3.469 1.00 25.00 C ATOM 50 C LYS A 4 -19.625 -1.726 -4.732 1.00 25.00 C ATOM 51 O LYS A 4 -19.596 -2.466 -5.693 1.00 25.00 O ATOM 52 CB LYS A 4 -21.772 -1.632 -3.522 1.00 25.00 C ATOM 53 CG LYS A 4 -22.726 -2.264 -2.517 1.00 25.00 C ATOM 54 CD LYS A 4 -23.185 -3.666 -2.880 1.00 25.00 C ATOM 55 CE LYS A 4 -24.204 -4.123 -1.834 1.00 25.00 C ATOM 56 NZ LYS A 4 -24.716 -5.503 -2.039 1.00 25.00 N ATOM 0 H LYS A 4 -20.127 -1.010 -1.714 1.00 25.00 H new ATOM 0 HA LYS A 4 -20.366 -3.256 -3.407 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -21.749 -0.555 -3.353 1.00 25.00 H new ATOM 0 HB3 LYS A 4 -22.167 -1.789 -4.526 1.00 25.00 H new ATOM 0 HG2 LYS A 4 -22.238 -2.296 -1.543 1.00 25.00 H new ATOM 0 HG3 LYS A 4 -23.602 -1.624 -2.414 1.00 25.00 H new ATOM 0 HD2 LYS A 4 -23.632 -3.674 -3.874 1.00 25.00 H new ATOM 0 HD3 LYS A 4 -22.336 -4.349 -2.907 1.00 25.00 H new ATOM 0 HE2 LYS A 4 -23.746 -4.061 -0.847 1.00 25.00 H new ATOM 0 HE3 LYS A 4 -25.046 -3.431 -1.838 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 -25.399 -5.735 -1.290 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 -25.184 -5.566 -2.966 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 -23.924 -6.176 -2.005 1.00 25.00 H new ATOM 70 N TRP A 5 -19.028 -0.544 -4.743 1.00 25.00 N ATOM 71 CA TRP A 5 -18.333 -0.072 -5.945 1.00 25.00 C ATOM 72 C TRP A 5 -17.182 -1.010 -6.300 1.00 25.00 C ATOM 73 O TRP A 5 -17.035 -1.433 -7.452 1.00 25.00 O ATOM 74 CB TRP A 5 -17.809 1.349 -5.743 1.00 25.00 C ATOM 75 CG TRP A 5 -17.302 1.956 -7.010 1.00 25.00 C ATOM 76 CD1 TRP A 5 -18.038 2.410 -8.054 1.00 25.00 C ATOM 77 CD2 TRP A 5 -15.926 2.185 -7.391 1.00 25.00 C ATOM 78 NE1 TRP A 5 -17.255 2.900 -9.055 1.00 25.00 N ATOM 79 CE2 TRP A 5 -15.943 2.795 -8.683 1.00 25.00 C ATOM 80 CE3 TRP A 5 -14.683 1.958 -6.769 1.00 25.00 C ATOM 81 CZ2 TRP A 5 -14.770 3.187 -9.347 1.00 25.00 C ATOM 82 CZ3 TRP A 5 -13.492 2.339 -7.452 1.00 25.00 C ATOM 83 CH2 TRP A 5 -13.556 2.958 -8.729 1.00 25.00 C ATOM 0 H TRP A 5 -19.006 0.100 -3.952 1.00 25.00 H new ATOM 0 HA TRP A 5 -19.047 -0.065 -6.769 1.00 25.00 H new ATOM 0 HB2 TRP A 5 -18.606 1.973 -5.338 1.00 25.00 H new ATOM 0 HB3 TRP A 5 -17.008 1.336 -5.004 1.00 25.00 H new ATOM 0 HD1 TRP A 5 -19.117 2.386 -8.088 1.00 25.00 H new ATOM 0 HE1 TRP A 5 -17.592 3.283 -9.938 1.00 25.00 H new ATOM 0 HE3 TRP A 5 -14.633 1.503 -5.791 1.00 25.00 H new ATOM 0 HZ2 TRP A 5 -14.816 3.657 -10.318 1.00 25.00 H new ATOM 0 HZ3 TRP A 5 -12.531 2.155 -6.994 1.00 25.00 H new ATOM 0 HH2 TRP A 5 -12.643 3.254 -9.224 1.00 25.00 H new ATOM 94 N ILE A 6 -16.412 -1.404 -5.294 1.00 25.00 N ATOM 95 CA ILE A 6 -15.292 -2.318 -5.492 1.00 25.00 C ATOM 96 C ILE A 6 -15.853 -3.705 -5.887 1.00 25.00 C ATOM 97 O ILE A 6 -15.360 -4.322 -6.843 1.00 25.00 O ATOM 98 CB ILE A 6 -14.411 -2.438 -4.189 1.00 25.00 C ATOM 99 CG1 ILE A 6 -13.753 -1.081 -3.871 1.00 25.00 C ATOM 100 CG2 ILE A 6 -13.314 -3.504 -4.377 1.00 25.00 C ATOM 101 CD1 ILE A 6 -13.240 -0.942 -2.421 1.00 25.00 C ATOM 0 H ILE A 6 -16.543 -1.104 -4.328 1.00 25.00 H new ATOM 0 HA ILE A 6 -14.651 -1.930 -6.284 1.00 25.00 H new ATOM 0 HB ILE A 6 -15.058 -2.733 -3.363 1.00 25.00 H new ATOM 0 HG12 ILE A 6 -12.918 -0.927 -4.555 1.00 25.00 H new ATOM 0 HG13 ILE A 6 -14.474 -0.287 -4.065 1.00 25.00 H new ATOM 0 HG21 ILE A 6 -12.715 -3.574 -3.469 1.00 25.00 H new ATOM 0 HG22 ILE A 6 -13.776 -4.470 -4.582 1.00 25.00 H new ATOM 0 HG23 ILE A 6 -12.673 -3.223 -5.213 1.00 25.00 H new ATOM 0 HD11 ILE A 6 -12.793 0.043 -2.286 1.00 25.00 H new ATOM 0 HD12 ILE A 6 -14.073 -1.060 -1.728 1.00 25.00 H new ATOM 0 HD13 ILE A 6 -12.492 -1.710 -2.224 1.00 25.00 H new ATOM 113 N LYS A 7 -16.902 -4.175 -5.201 1.00 25.00 N ATOM 114 CA LYS A 7 -17.503 -5.483 -5.523 1.00 25.00 C ATOM 115 C LYS A 7 -18.089 -5.515 -6.928 1.00 25.00 C ATOM 116 O LYS A 7 -18.090 -6.555 -7.561 1.00 25.00 O ATOM 117 CB LYS A 7 -18.590 -5.848 -4.509 1.00 25.00 C ATOM 118 CG LYS A 7 -18.170 -6.919 -3.498 1.00 25.00 C ATOM 119 CD LYS A 7 -17.164 -6.388 -2.470 1.00 25.00 C ATOM 120 CE LYS A 7 -16.792 -7.476 -1.456 1.00 25.00 C ATOM 121 NZ LYS A 7 -16.069 -8.627 -2.110 1.00 25.00 N ATOM 0 H LYS A 7 -17.350 -3.680 -4.430 1.00 25.00 H new ATOM 0 HA LYS A 7 -16.699 -6.217 -5.474 1.00 25.00 H new ATOM 0 HB2 LYS A 7 -18.883 -4.948 -3.968 1.00 25.00 H new ATOM 0 HB3 LYS A 7 -19.471 -6.198 -5.047 1.00 25.00 H new ATOM 0 HG2 LYS A 7 -19.053 -7.292 -2.979 1.00 25.00 H new ATOM 0 HG3 LYS A 7 -17.732 -7.764 -4.029 1.00 25.00 H new ATOM 0 HD2 LYS A 7 -16.266 -6.039 -2.980 1.00 25.00 H new ATOM 0 HD3 LYS A 7 -17.589 -5.530 -1.949 1.00 25.00 H new ATOM 0 HE2 LYS A 7 -16.162 -7.047 -0.677 1.00 25.00 H new ATOM 0 HE3 LYS A 7 -17.695 -7.844 -0.969 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 -15.686 -9.258 -1.377 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 -16.732 -9.157 -2.711 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 -15.290 -8.261 -2.693 1.00 25.00 H new ATOM 135 N THR A 8 -18.544 -4.383 -7.438 1.00 25.00 N ATOM 136 CA THR A 8 -19.070 -4.306 -8.793 1.00 25.00 C ATOM 137 C THR A 8 -17.946 -4.488 -9.821 1.00 25.00 C ATOM 138 O THR A 8 -18.125 -5.174 -10.828 1.00 25.00 O ATOM 139 CB THR A 8 -19.759 -2.940 -9.046 1.00 25.00 C ATOM 140 OG1 THR A 8 -20.777 -2.740 -8.071 1.00 25.00 O ATOM 141 CG2 THR A 8 -20.413 -2.883 -10.405 1.00 25.00 C ATOM 0 H THR A 8 -18.560 -3.498 -6.931 1.00 25.00 H new ATOM 0 HA THR A 8 -19.802 -5.106 -8.903 1.00 25.00 H new ATOM 0 HB THR A 8 -18.989 -2.171 -8.989 1.00 25.00 H new ATOM 0 HG1 THR A 8 -20.365 -2.543 -7.204 1.00 25.00 H new ATOM 0 HG21 THR A 8 -20.884 -1.909 -10.542 1.00 25.00 H new ATOM 0 HG22 THR A 8 -19.659 -3.033 -11.178 1.00 25.00 H new ATOM 0 HG23 THR A 8 -21.169 -3.665 -10.478 1.00 25.00 H new ATOM 149 N LEU A 9 -16.783 -3.902 -9.565 1.00 25.00 N ATOM 150 CA LEU A 9 -15.654 -4.002 -10.486 1.00 25.00 C ATOM 151 C LEU A 9 -15.011 -5.395 -10.464 1.00 25.00 C ATOM 152 O LEU A 9 -14.635 -5.936 -11.508 1.00 25.00 O ATOM 153 CB LEU A 9 -14.599 -2.951 -10.123 1.00 25.00 C ATOM 154 CG LEU A 9 -15.032 -1.485 -10.292 1.00 25.00 C ATOM 155 CD1 LEU A 9 -14.022 -0.579 -9.610 1.00 25.00 C ATOM 156 CD2 LEU A 9 -15.165 -1.098 -11.764 1.00 25.00 C ATOM 0 H LEU A 9 -16.595 -3.352 -8.727 1.00 25.00 H new ATOM 0 HA LEU A 9 -16.035 -3.827 -11.492 1.00 25.00 H new ATOM 0 HB2 LEU A 9 -14.301 -3.105 -9.086 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -13.715 -3.123 -10.738 1.00 25.00 H new ATOM 0 HG LEU A 9 -16.012 -1.367 -9.831 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -14.327 0.461 -9.729 1.00 25.00 H new ATOM 0 HD12 LEU A 9 -13.972 -0.824 -8.549 1.00 25.00 H new ATOM 0 HD13 LEU A 9 -13.041 -0.723 -10.062 1.00 25.00 H new ATOM 0 HD21 LEU A 9 -15.473 -0.055 -11.840 1.00 25.00 H new ATOM 0 HD22 LEU A 9 -14.205 -1.230 -12.263 1.00 25.00 H new ATOM 0 HD23 LEU A 9 -15.912 -1.732 -12.241 1.00 25.00 H new ATOM 168 N LEU A 10 -14.864 -5.963 -9.276 1.00 25.00 N ATOM 169 CA LEU A 10 -14.213 -7.266 -9.117 1.00 25.00 C ATOM 170 C LEU A 10 -15.157 -8.426 -9.402 1.00 25.00 C ATOM 171 O LEU A 10 -14.753 -9.495 -9.840 1.00 25.00 O ATOM 172 CB LEU A 10 -13.654 -7.408 -7.699 1.00 25.00 C ATOM 173 CG LEU A 10 -12.593 -6.386 -7.283 1.00 25.00 C ATOM 174 CD1 LEU A 10 -12.199 -6.617 -5.824 1.00 25.00 C ATOM 175 CD2 LEU A 10 -11.351 -6.474 -8.178 1.00 25.00 C ATOM 0 H LEU A 10 -15.186 -5.545 -8.403 1.00 25.00 H new ATOM 0 HA LEU A 10 -13.404 -7.306 -9.847 1.00 25.00 H new ATOM 0 HB2 LEU A 10 -14.484 -7.345 -6.996 1.00 25.00 H new ATOM 0 HB3 LEU A 10 -13.226 -8.406 -7.598 1.00 25.00 H new ATOM 0 HG LEU A 10 -13.019 -5.389 -7.396 1.00 25.00 H new ATOM 0 HD11 LEU A 10 -11.444 -5.888 -5.531 1.00 25.00 H new ATOM 0 HD12 LEU A 10 -13.077 -6.505 -5.188 1.00 25.00 H new ATOM 0 HD13 LEU A 10 -11.795 -7.623 -5.711 1.00 25.00 H new ATOM 0 HD21 LEU A 10 -10.617 -5.735 -7.856 1.00 25.00 H new ATOM 0 HD22 LEU A 10 -10.918 -7.472 -8.103 1.00 25.00 H new ATOM 0 HD23 LEU A 10 -11.633 -6.278 -9.212 1.00 25.00 H new