USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 97 hydrogens (5 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 3 TYR OH : rot 123:sc= 1.41! USER MOD Single : A 7 HIS : no HE2:sc= -18.4! C(o=-18!,f=-14!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -1.619 -7.526 2.848 1.00 0.00 C HETATM 2 O ACE A 0 -2.762 -7.111 2.859 1.00 0.00 O HETATM 3 CH3 ACE A 0 -1.319 -9.017 2.976 1.00 0.00 C HETATM 0 H1 ACE A 0 -0.783 -9.358 2.090 1.00 0.00 H new HETATM 0 H2 ACE A 0 -0.705 -9.190 3.860 1.00 0.00 H new HETATM 0 H3 ACE A 0 -2.254 -9.570 3.069 1.00 0.00 H new ATOM 7 N ILE A 1 -0.607 -6.712 2.722 1.00 0.00 N ATOM 8 CA ILE A 1 -0.855 -5.251 2.592 1.00 0.00 C ATOM 9 C ILE A 1 -1.983 -5.013 1.586 1.00 0.00 C ATOM 10 O ILE A 1 -3.114 -4.767 1.953 1.00 0.00 O ATOM 11 CB ILE A 1 0.481 -4.656 2.110 1.00 0.00 C ATOM 12 CG1 ILE A 1 1.257 -4.144 3.325 1.00 0.00 C ATOM 13 CG2 ILE A 1 0.252 -3.487 1.134 1.00 0.00 C ATOM 14 CD1 ILE A 1 1.773 -5.331 4.140 1.00 0.00 C ATOM 0 H ILE A 1 0.373 -6.994 2.704 1.00 0.00 H new ATOM 0 HA ILE A 1 -1.169 -4.785 3.526 1.00 0.00 H new ATOM 0 HB ILE A 1 1.040 -5.433 1.590 1.00 0.00 H new ATOM 0 HG12 ILE A 1 2.091 -3.522 3.001 1.00 0.00 H new ATOM 0 HG13 ILE A 1 0.614 -3.518 3.943 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.214 -3.088 0.812 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -0.303 -3.842 0.266 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -0.317 -2.703 1.633 1.00 0.00 H new ATOM 0 HD11 ILE A 1 2.326 -4.965 5.005 1.00 0.00 H new ATOM 0 HD12 ILE A 1 0.930 -5.935 4.476 1.00 0.00 H new ATOM 0 HD13 ILE A 1 2.431 -5.940 3.520 1.00 0.00 H new ATOM 26 N ASP A 2 -1.670 -5.084 0.323 1.00 0.00 N ATOM 27 CA ASP A 2 -2.700 -4.856 -0.728 1.00 0.00 C ATOM 28 C ASP A 2 -3.278 -3.447 -0.608 1.00 0.00 C ATOM 29 O ASP A 2 -3.037 -2.595 -1.441 1.00 0.00 O ATOM 30 CB ASP A 2 -3.778 -5.910 -0.469 1.00 0.00 C ATOM 31 CG ASP A 2 -3.137 -7.299 -0.425 1.00 0.00 C ATOM 32 OD1 ASP A 2 -2.156 -7.457 0.283 1.00 0.00 O ATOM 33 OD2 ASP A 2 -3.639 -8.182 -1.100 1.00 0.00 O ATOM 0 H ASP A 2 -0.736 -5.292 -0.029 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.287 -4.941 -1.733 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -4.285 -5.702 0.473 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -4.534 -5.872 -1.253 1.00 0.00 H new ATOM 38 N TYR A 3 -4.044 -3.195 0.412 1.00 0.00 N ATOM 39 CA TYR A 3 -4.639 -1.839 0.565 1.00 0.00 C ATOM 40 C TYR A 3 -3.600 -0.818 1.053 1.00 0.00 C ATOM 41 O TYR A 3 -3.406 0.185 0.405 1.00 0.00 O ATOM 42 CB TYR A 3 -5.806 -2.001 1.552 1.00 0.00 C ATOM 43 CG TYR A 3 -5.312 -2.420 2.915 1.00 0.00 C ATOM 44 CD1 TYR A 3 -5.131 -3.775 3.212 1.00 0.00 C ATOM 45 CD2 TYR A 3 -5.048 -1.448 3.888 1.00 0.00 C ATOM 46 CE1 TYR A 3 -4.684 -4.157 4.481 1.00 0.00 C ATOM 47 CE2 TYR A 3 -4.603 -1.830 5.155 1.00 0.00 C ATOM 48 CZ TYR A 3 -4.420 -3.184 5.451 1.00 0.00 C ATOM 49 OH TYR A 3 -3.983 -3.562 6.705 1.00 0.00 O ATOM 0 H TYR A 3 -4.284 -3.864 1.144 1.00 0.00 H new ATOM 0 HA TYR A 3 -4.992 -1.447 -0.389 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -6.351 -1.060 1.633 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -6.507 -2.744 1.172 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.336 -4.525 2.462 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.189 -0.402 3.658 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -4.543 -5.203 4.712 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.400 -1.080 5.906 1.00 0.00 H new ATOM 0 HH TYR A 3 -3.126 -3.128 6.897 1.00 0.00 H new ATOM 59 N TRP A 4 -2.941 -1.072 2.171 1.00 0.00 N ATOM 60 CA TRP A 4 -1.906 -0.120 2.726 1.00 0.00 C ATOM 61 C TRP A 4 -1.468 0.916 1.687 1.00 0.00 C ATOM 62 O TRP A 4 -1.532 2.109 1.910 1.00 0.00 O ATOM 63 CB TRP A 4 -0.703 -0.993 3.089 1.00 0.00 C ATOM 64 CG TRP A 4 -0.982 -1.816 4.309 1.00 0.00 C ATOM 65 CD1 TRP A 4 -1.825 -2.870 4.370 1.00 0.00 C ATOM 66 CD2 TRP A 4 -0.408 -1.681 5.638 1.00 0.00 C ATOM 67 NE1 TRP A 4 -1.802 -3.387 5.652 1.00 0.00 N ATOM 68 CE2 TRP A 4 -0.951 -2.683 6.472 1.00 0.00 C ATOM 69 CE3 TRP A 4 0.519 -0.790 6.193 1.00 0.00 C ATOM 70 CZ2 TRP A 4 -0.585 -2.799 7.811 1.00 0.00 C ATOM 71 CZ3 TRP A 4 0.893 -0.898 7.542 1.00 0.00 C ATOM 72 CH2 TRP A 4 0.340 -1.902 8.351 1.00 0.00 C ATOM 0 H TRP A 4 -3.079 -1.913 2.731 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.313 0.430 3.575 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.460 -1.648 2.253 1.00 0.00 H new ATOM 0 HB3 TRP A 4 0.168 -0.362 3.264 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -2.420 -3.247 3.551 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -2.350 -4.193 5.953 1.00 0.00 H new ATOM 0 HE3 TRP A 4 0.950 -0.013 5.578 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -1.013 -3.576 8.427 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 1.609 -0.205 7.959 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.629 -1.981 9.389 1.00 0.00 H new ATOM 83 N LEU A 5 -1.017 0.452 0.558 1.00 0.00 N ATOM 84 CA LEU A 5 -0.559 1.368 -0.523 1.00 0.00 C ATOM 85 C LEU A 5 -1.435 2.631 -0.597 1.00 0.00 C ATOM 86 O LEU A 5 -0.936 3.731 -0.732 1.00 0.00 O ATOM 87 CB LEU A 5 -0.696 0.516 -1.792 1.00 0.00 C ATOM 88 CG LEU A 5 -0.866 1.402 -3.026 1.00 0.00 C ATOM 89 CD1 LEU A 5 0.438 2.153 -3.301 1.00 0.00 C ATOM 90 CD2 LEU A 5 -1.214 0.516 -4.224 1.00 0.00 C ATOM 0 H LEU A 5 -0.945 -0.540 0.334 1.00 0.00 H new ATOM 0 HA LEU A 5 0.455 1.735 -0.366 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.186 -0.113 -1.910 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.553 -0.151 -1.697 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.664 2.125 -2.858 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.316 2.784 -4.181 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.689 2.774 -2.441 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.240 1.437 -3.477 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.338 1.136 -5.112 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.410 -0.201 -4.392 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.142 -0.020 -4.023 1.00 0.00 H new ATOM 102 N ALA A 6 -2.730 2.485 -0.529 1.00 0.00 N ATOM 103 CA ALA A 6 -3.622 3.683 -0.618 1.00 0.00 C ATOM 104 C ALA A 6 -3.912 4.280 0.767 1.00 0.00 C ATOM 105 O ALA A 6 -4.913 4.942 0.963 1.00 0.00 O ATOM 106 CB ALA A 6 -4.911 3.163 -1.252 1.00 0.00 C ATOM 0 H ALA A 6 -3.211 1.592 -0.416 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.159 4.481 -1.198 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.623 3.982 -1.354 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.691 2.749 -2.236 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.340 2.386 -0.619 1.00 0.00 H new ATOM 112 N HIS A 7 -3.057 4.061 1.730 1.00 0.00 N ATOM 113 CA HIS A 7 -3.311 4.630 3.091 1.00 0.00 C ATOM 114 C HIS A 7 -2.029 5.277 3.631 1.00 0.00 C ATOM 115 O HIS A 7 -1.347 5.991 2.925 1.00 0.00 O ATOM 116 CB HIS A 7 -3.737 3.441 3.972 1.00 0.00 C ATOM 117 CG HIS A 7 -4.634 2.513 3.195 1.00 0.00 C ATOM 118 ND1 HIS A 7 -5.908 2.161 3.623 1.00 0.00 N ATOM 119 CD2 HIS A 7 -4.443 1.849 2.016 1.00 0.00 C ATOM 120 CE1 HIS A 7 -6.422 1.318 2.703 1.00 0.00 C ATOM 121 NE2 HIS A 7 -5.567 1.099 1.708 1.00 0.00 N ATOM 0 H HIS A 7 -2.199 3.517 1.637 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.081 5.402 3.075 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -2.856 2.901 4.318 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.257 3.804 4.858 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -6.369 2.481 4.475 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -3.548 1.901 1.413 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.405 0.876 2.767 1.00 0.00 H new ATOM 130 N LYS A 8 -1.697 5.037 4.872 1.00 0.00 N ATOM 131 CA LYS A 8 -0.462 5.642 5.443 1.00 0.00 C ATOM 132 C LYS A 8 -0.580 7.167 5.468 1.00 0.00 C ATOM 133 O LYS A 8 -1.560 7.734 5.030 1.00 0.00 O ATOM 134 CB LYS A 8 0.671 5.210 4.511 1.00 0.00 C ATOM 135 CG LYS A 8 0.531 3.723 4.177 1.00 0.00 C ATOM 136 CD LYS A 8 1.507 3.365 3.055 1.00 0.00 C ATOM 137 CE LYS A 8 1.873 1.883 3.143 1.00 0.00 C ATOM 138 NZ LYS A 8 3.278 1.807 2.654 1.00 0.00 N ATOM 0 H LYS A 8 -2.229 4.448 5.513 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.288 5.318 6.469 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.646 5.801 3.596 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.635 5.396 4.985 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.737 3.119 5.061 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.491 3.502 3.870 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.057 3.581 2.086 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.406 3.977 3.133 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.790 1.515 4.166 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.208 1.274 2.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.603 0.820 2.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.325 2.158 1.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.889 2.391 3.260 1.00 0.00 H new ATOM 152 N ALA A 9 0.419 7.829 5.977 1.00 0.00 N ATOM 153 CA ALA A 9 0.384 9.318 6.036 1.00 0.00 C ATOM 154 C ALA A 9 0.267 9.896 4.625 1.00 0.00 C ATOM 155 O ALA A 9 1.230 10.369 4.054 1.00 0.00 O ATOM 156 CB ALA A 9 1.714 9.724 6.672 1.00 0.00 C ATOM 0 H ALA A 9 1.264 7.402 6.357 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.468 9.689 6.606 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.764 10.810 6.750 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.791 9.285 7.667 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.537 9.367 6.053 1.00 0.00 H new ATOM 162 N LEU A 10 -0.904 9.856 4.057 1.00 0.00 N ATOM 163 CA LEU A 10 -1.085 10.397 2.681 1.00 0.00 C ATOM 164 C LEU A 10 -2.192 11.455 2.671 1.00 0.00 C ATOM 165 O LEU A 10 -1.955 12.612 2.382 1.00 0.00 O ATOM 166 CB LEU A 10 -1.486 9.185 1.840 1.00 0.00 C ATOM 167 CG LEU A 10 -0.578 9.087 0.612 1.00 0.00 C ATOM 168 CD1 LEU A 10 -0.772 10.322 -0.269 1.00 0.00 C ATOM 169 CD2 LEU A 10 0.882 9.008 1.063 1.00 0.00 C ATOM 0 H LEU A 10 -1.746 9.472 4.486 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.186 10.881 2.299 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.408 8.275 2.435 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.527 9.274 1.529 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.833 8.193 0.044 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.125 10.251 -1.143 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.812 10.379 -0.591 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.518 11.217 0.298 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.530 8.938 0.189 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.136 9.902 1.632 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.022 8.127 1.690 1.00 0.00 H new ATOM 181 N ALA A 11 -3.398 11.069 2.990 1.00 0.00 N ATOM 182 CA ALA A 11 -4.519 12.053 3.004 1.00 0.00 C ATOM 183 C ALA A 11 -4.711 12.666 1.614 1.00 0.00 C ATOM 184 O ALA A 11 -3.758 13.043 0.962 1.00 0.00 O ATOM 185 CB ALA A 11 -4.091 13.126 4.005 1.00 0.00 C ATOM 0 H ALA A 11 -3.656 10.115 3.242 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.467 11.590 3.278 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.866 13.890 4.073 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.943 12.671 4.985 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.159 13.583 3.672 1.00 0.00 H new HETATM 191 N NH2 A 12 -5.918 12.784 1.130 1.00 0.00 N TER 194 NH2 A 12