USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 87 hydrogens (9 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 NoAdj-H: A 6 B3S H2 : A 6 B3S N : A 5 CYS C :(H bumps) USER MOD Single : A 6 B3S OD : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0394 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -8.126 9.054 -10.085 1.00 0.00 C HETATM 2 O ACE A 1 -8.846 8.887 -11.069 1.00 0.00 O HETATM 3 CH3 ACE A 1 -7.840 10.427 -9.580 1.00 0.00 C HETATM 0 H1 ACE A 1 -8.193 10.518 -8.553 1.00 0.00 H new HETATM 0 H2 ACE A 1 -6.766 10.610 -9.612 1.00 0.00 H new HETATM 0 H3 ACE A 1 -8.352 11.159 -10.205 1.00 0.00 H new ATOM 7 N ILE A 2 -7.553 8.075 -9.400 1.00 0.00 N ATOM 8 CA ILE A 2 -7.746 6.686 -9.778 1.00 0.00 C ATOM 9 C ILE A 2 -7.295 5.781 -8.629 1.00 0.00 C ATOM 10 O ILE A 2 -6.291 6.057 -7.975 1.00 0.00 O ATOM 11 CB ILE A 2 -7.042 6.390 -11.105 1.00 0.00 C ATOM 12 CG1 ILE A 2 -6.674 4.909 -11.212 1.00 0.00 C ATOM 13 CG2 ILE A 2 -5.825 7.298 -11.294 1.00 0.00 C ATOM 14 CD1 ILE A 2 -6.771 4.423 -12.660 1.00 0.00 C ATOM 0 H ILE A 2 -6.955 8.217 -8.586 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.803 6.481 -9.950 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.736 6.609 -11.916 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.661 4.754 -10.840 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -7.339 4.319 -10.581 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.343 7.067 -12.244 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.145 8.340 -11.293 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.119 7.134 -10.480 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.504 3.367 -12.708 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.791 4.556 -13.021 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.087 4.999 -13.284 1.00 0.00 H new ATOM 25 N TRP A 3 -8.062 4.721 -8.418 1.00 0.00 N ATOM 26 CA TRP A 3 -7.753 3.775 -7.359 1.00 0.00 C ATOM 27 C TRP A 3 -6.438 3.079 -7.713 1.00 0.00 C ATOM 28 O TRP A 3 -6.346 2.402 -8.736 1.00 0.00 O ATOM 29 CB TRP A 3 -8.910 2.795 -7.146 1.00 0.00 C ATOM 30 CG TRP A 3 -9.914 3.240 -6.080 1.00 0.00 C ATOM 31 CD1 TRP A 3 -11.250 3.291 -6.175 1.00 0.00 C ATOM 32 CD2 TRP A 3 -9.605 3.696 -4.746 1.00 0.00 C ATOM 33 NE1 TRP A 3 -11.823 3.745 -5.004 1.00 0.00 N ATOM 34 CE2 TRP A 3 -10.791 3.999 -4.107 1.00 0.00 C ATOM 35 CE3 TRP A 3 -8.367 3.847 -4.100 1.00 0.00 C ATOM 36 CZ2 TRP A 3 -10.855 4.472 -2.792 1.00 0.00 C ATOM 37 CZ3 TRP A 3 -8.447 4.321 -2.785 1.00 0.00 C ATOM 38 CH2 TRP A 3 -9.632 4.631 -2.128 1.00 0.00 C ATOM 0 H TRP A 3 -8.895 4.497 -8.962 1.00 0.00 H new ATOM 0 HA TRP A 3 -7.627 4.290 -6.407 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -9.436 2.658 -8.091 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -8.503 1.824 -6.864 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -11.808 3.012 -7.057 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -12.820 3.871 -4.829 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -7.427 3.616 -4.580 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -11.796 4.702 -2.315 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -7.523 4.455 -2.243 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -9.610 4.993 -1.111 1.00 0.00 H new ATOM 48 N GLY A 4 -5.453 3.269 -6.848 1.00 0.00 N ATOM 49 CA GLY A 4 -4.147 2.667 -7.057 1.00 0.00 C ATOM 50 C GLY A 4 -3.317 2.700 -5.773 1.00 0.00 C ATOM 51 O GLY A 4 -3.214 1.695 -5.070 1.00 0.00 O ATOM 0 H GLY A 4 -5.533 3.831 -6.001 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.267 1.636 -7.390 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.620 3.199 -7.849 1.00 0.00 H new ATOM 55 N CYS A 5 -2.745 3.864 -5.504 1.00 0.00 N ATOM 56 CA CYS A 5 -1.927 4.041 -4.317 1.00 0.00 C ATOM 57 C CYS A 5 -2.498 5.208 -3.508 1.00 0.00 C ATOM 58 O CYS A 5 -2.676 6.321 -4.002 1.00 0.00 O ATOM 59 CB CYS A 5 -0.455 4.259 -4.670 1.00 0.00 C ATOM 60 SG CYS A 5 0.280 2.963 -5.734 1.00 0.00 S ATOM 0 H CYS A 5 -2.832 4.695 -6.089 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.957 3.133 -3.715 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.355 5.221 -5.172 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.120 4.320 -3.746 1.00 0.00 H new HETATM 64 N B3S A 6 -2.786 4.924 -2.233 1.00 0.00 N HETATM 65 OD B3S A 6 -5.080 4.614 -0.440 1.00 0.00 O HETATM 66 CG B3S A 6 -3.898 5.316 -0.043 1.00 0.00 C HETATM 67 CB B3S A 6 -3.156 5.961 -1.239 1.00 0.00 C HETATM 68 CA B3S A 6 -1.889 6.718 -0.767 1.00 0.00 C HETATM 69 C B3S A 6 -0.826 5.867 -0.067 1.00 0.00 C HETATM 70 O B3S A 6 -0.407 6.237 1.028 1.00 0.00 O HETATM 0 HG3 B3S A 6 -3.225 4.627 0.468 1.00 0.00 H new HETATM 0 HG2 B3S A 6 -4.165 6.092 0.675 1.00 0.00 H new HETATM 0 HD B3S A 6 -5.510 4.224 0.350 1.00 0.00 H new HETATM 0 HB B3S A 6 -3.830 6.680 -1.705 1.00 0.00 H new HETATM 0 HA2 B3S A 6 -1.432 7.197 -1.633 1.00 0.00 H new HETATM 0 HA1 B3S A 6 -2.196 7.513 -0.088 1.00 0.00 H new HETATM 0 H B3S A 6 -3.029 3.948 -2.066 1.00 0.00 H new ATOM 77 N GLY A 7 -0.410 4.781 -0.702 1.00 0.00 N ATOM 78 CA GLY A 7 0.608 3.920 -0.124 1.00 0.00 C ATOM 79 C GLY A 7 2.003 4.324 -0.602 1.00 0.00 C ATOM 80 O GLY A 7 2.611 3.627 -1.413 1.00 0.00 O ATOM 0 H GLY A 7 -0.759 4.478 -1.611 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.562 3.976 0.964 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.412 2.884 -0.399 1.00 0.00 H new ATOM 84 N LYS A 8 2.471 5.448 -0.080 1.00 0.00 N ATOM 85 CA LYS A 8 3.784 5.954 -0.444 1.00 0.00 C ATOM 86 C LYS A 8 4.857 5.153 0.298 1.00 0.00 C ATOM 87 O LYS A 8 5.659 5.720 1.038 1.00 0.00 O ATOM 88 CB LYS A 8 3.864 7.462 -0.199 1.00 0.00 C ATOM 89 CG LYS A 8 3.355 8.242 -1.413 1.00 0.00 C ATOM 90 CD LYS A 8 4.475 8.464 -2.432 1.00 0.00 C ATOM 91 CE LYS A 8 3.910 8.930 -3.775 1.00 0.00 C ATOM 92 NZ LYS A 8 3.774 7.786 -4.704 1.00 0.00 N ATOM 0 H LYS A 8 1.964 6.023 0.593 1.00 0.00 H new ATOM 0 HA LYS A 8 3.963 5.818 -1.511 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.274 7.723 0.679 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.895 7.745 0.014 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.535 7.698 -1.882 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.956 9.204 -1.091 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.176 9.207 -2.051 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.034 7.539 -2.570 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.939 9.401 -3.624 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.566 9.684 -4.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.389 8.119 -5.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.707 7.354 -4.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.130 7.080 -4.293 1.00 0.00 H new ATOM 101 N LEU A 9 4.836 3.848 0.072 1.00 0.00 N ATOM 102 CA LEU A 9 5.797 2.963 0.709 1.00 0.00 C ATOM 103 C LEU A 9 5.779 1.605 0.004 1.00 0.00 C ATOM 104 O LEU A 9 6.831 1.022 -0.255 1.00 0.00 O ATOM 105 CB LEU A 9 5.532 2.879 2.214 1.00 0.00 C ATOM 106 CG LEU A 9 6.315 1.805 2.973 1.00 0.00 C ATOM 107 CD1 LEU A 9 7.553 2.401 3.644 1.00 0.00 C ATOM 108 CD2 LEU A 9 5.415 1.076 3.973 1.00 0.00 C ATOM 0 H LEU A 9 4.169 3.382 -0.543 1.00 0.00 H new ATOM 0 HA LEU A 9 6.807 3.361 0.608 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.759 3.848 2.658 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.468 2.701 2.366 1.00 0.00 H new ATOM 0 HG LEU A 9 6.665 1.064 2.254 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.091 1.617 4.176 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.203 2.837 2.886 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.248 3.174 4.349 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.995 0.318 4.499 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.016 1.791 4.692 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.592 0.599 3.441 1.00 0.00 H new ATOM 119 N ILE A 10 4.573 1.142 -0.287 1.00 0.00 N ATOM 120 CA ILE A 10 4.404 -0.137 -0.957 1.00 0.00 C ATOM 121 C ILE A 10 3.145 -0.091 -1.824 1.00 0.00 C ATOM 122 O ILE A 10 2.029 -0.160 -1.308 1.00 0.00 O ATOM 123 CB ILE A 10 4.411 -1.280 0.060 1.00 0.00 C ATOM 124 CG1 ILE A 10 5.841 -1.663 0.446 1.00 0.00 C ATOM 125 CG2 ILE A 10 3.616 -2.480 -0.459 1.00 0.00 C ATOM 126 CD1 ILE A 10 6.620 -2.169 -0.769 1.00 0.00 C ATOM 0 H ILE A 10 3.703 1.629 -0.071 1.00 0.00 H new ATOM 0 HA ILE A 10 5.243 -0.332 -1.625 1.00 0.00 H new ATOM 0 HB ILE A 10 3.916 -0.933 0.967 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.349 -0.799 0.875 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.819 -2.434 1.216 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.637 -3.278 0.283 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.584 -2.181 -0.642 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.060 -2.836 -1.388 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.633 -2.434 -0.467 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.122 -3.047 -1.180 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.661 -1.387 -1.527 1.00 0.00 H new ATOM 137 N CYS A 11 3.364 0.025 -3.125 1.00 0.00 N ATOM 138 CA CYS A 11 2.260 0.080 -4.068 1.00 0.00 C ATOM 139 C CYS A 11 1.998 -1.336 -4.585 1.00 0.00 C ATOM 140 O CYS A 11 1.518 -1.514 -5.703 1.00 0.00 O ATOM 141 CB CYS A 11 2.539 1.061 -5.209 1.00 0.00 C ATOM 142 SG CYS A 11 2.167 2.811 -4.824 1.00 0.00 S ATOM 0 H CYS A 11 4.290 0.082 -3.549 1.00 0.00 H new ATOM 0 HA CYS A 11 1.368 0.453 -3.565 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.589 0.981 -5.490 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.953 0.762 -6.078 1.00 0.00 H new ATOM 146 N THR A 12 2.325 -2.308 -3.746 1.00 0.00 N ATOM 147 CA THR A 12 2.131 -3.702 -4.104 1.00 0.00 C ATOM 148 C THR A 12 1.857 -4.541 -2.854 1.00 0.00 C ATOM 149 O THR A 12 1.999 -4.055 -1.733 1.00 0.00 O ATOM 150 CB THR A 12 3.361 -4.165 -4.888 1.00 0.00 C ATOM 151 OG1 THR A 12 2.825 -4.977 -5.928 1.00 0.00 O ATOM 152 CG2 THR A 12 4.242 -5.124 -4.084 1.00 0.00 C ATOM 0 H THR A 12 2.723 -2.157 -2.819 1.00 0.00 H new ATOM 0 HA THR A 12 1.255 -3.828 -4.741 1.00 0.00 H new ATOM 0 HB THR A 12 3.948 -3.296 -5.187 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.555 -5.318 -6.486 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.100 -5.422 -4.687 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.589 -4.626 -3.179 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.665 -6.008 -3.813 1.00 0.00 H new ATOM 160 N THR A 13 1.468 -5.785 -3.088 1.00 0.00 N ATOM 161 CA THR A 13 1.173 -6.696 -1.996 1.00 0.00 C ATOM 162 C THR A 13 1.176 -8.143 -2.491 1.00 0.00 C ATOM 163 O THR A 13 2.179 -8.845 -2.361 1.00 0.00 O ATOM 164 CB THR A 13 -0.159 -6.271 -1.372 1.00 0.00 C ATOM 165 OG1 THR A 13 -0.919 -5.786 -2.476 1.00 0.00 O ATOM 166 CG2 THR A 13 -0.014 -5.053 -0.456 1.00 0.00 C ATOM 0 H THR A 13 1.350 -6.184 -4.019 1.00 0.00 H new ATOM 0 HA THR A 13 1.941 -6.648 -1.224 1.00 0.00 H new ATOM 0 HB THR A 13 -0.577 -7.103 -0.806 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.799 -5.491 -2.163 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.987 -4.793 -0.039 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.677 -5.287 0.354 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.372 -4.210 -1.030 1.00 0.00 H new ATOM 174 N ALA A 14 0.045 -8.547 -3.050 1.00 0.00 N ATOM 175 CA ALA A 14 -0.094 -9.898 -3.565 1.00 0.00 C ATOM 176 C ALA A 14 0.462 -9.956 -4.990 1.00 0.00 C ATOM 177 O ALA A 14 -0.181 -10.495 -5.889 1.00 0.00 O ATOM 178 CB ALA A 14 -1.563 -10.323 -3.496 1.00 0.00 C ATOM 0 H ALA A 14 -0.784 -7.962 -3.158 1.00 0.00 H new ATOM 0 HA ALA A 14 0.478 -10.600 -2.958 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.667 -11.337 -3.883 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.902 -10.293 -2.461 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.167 -9.642 -4.096 1.00 0.00 H new TER 184 ALA A 14