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 107:sc= 1.22! USER MOD Single : A 7 HIS : no HD1:sc= -15.3! C(o=-15!,f=-11!) USER MOD Single : A 8 LYS NZ :NH3+ -161:sc= -0.216 (180deg=-0.506) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -1.701 -7.320 3.201 1.00 0.00 C HETATM 2 O ACE A 0 -2.812 -6.837 3.285 1.00 0.00 O HETATM 3 CH3 ACE A 0 -1.466 -8.810 3.436 1.00 0.00 C HETATM 0 H1 ACE A 0 -1.042 -9.258 2.537 1.00 0.00 H new HETATM 0 H2 ACE A 0 -0.774 -8.942 4.268 1.00 0.00 H new HETATM 0 H3 ACE A 0 -2.413 -9.295 3.671 1.00 0.00 H new ATOM 7 N ILE A 1 -0.666 -6.584 2.905 1.00 0.00 N ATOM 8 CA ILE A 1 -0.845 -5.126 2.667 1.00 0.00 C ATOM 9 C ILE A 1 -2.026 -4.899 1.720 1.00 0.00 C ATOM 10 O ILE A 1 -3.126 -4.613 2.144 1.00 0.00 O ATOM 11 CB ILE A 1 0.480 -4.649 2.050 1.00 0.00 C ATOM 12 CG1 ILE A 1 1.406 -4.200 3.185 1.00 0.00 C ATOM 13 CG2 ILE A 1 0.239 -3.476 1.079 1.00 0.00 C ATOM 14 CD1 ILE A 1 2.622 -3.475 2.611 1.00 0.00 C ATOM 0 H ILE A 1 0.291 -6.927 2.818 1.00 0.00 H new ATOM 0 HA ILE A 1 -1.068 -4.573 3.579 1.00 0.00 H new ATOM 0 HB ILE A 1 0.934 -5.465 1.488 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.867 -3.541 3.866 1.00 0.00 H new ATOM 0 HG13 ILE A 1 1.728 -5.064 3.766 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.190 -3.154 0.654 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -0.426 -3.798 0.278 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -0.217 -2.645 1.618 1.00 0.00 H new ATOM 0 HD11 ILE A 1 3.275 -3.159 3.425 1.00 0.00 H new ATOM 0 HD12 ILE A 1 3.167 -4.147 1.948 1.00 0.00 H new ATOM 0 HD13 ILE A 1 2.293 -2.600 2.050 1.00 0.00 H new ATOM 26 N ASP A 2 -1.791 -5.015 0.444 1.00 0.00 N ATOM 27 CA ASP A 2 -2.880 -4.790 -0.545 1.00 0.00 C ATOM 28 C ASP A 2 -3.387 -3.351 -0.451 1.00 0.00 C ATOM 29 O ASP A 2 -3.193 -2.553 -1.346 1.00 0.00 O ATOM 30 CB ASP A 2 -3.980 -5.779 -0.161 1.00 0.00 C ATOM 31 CG ASP A 2 -5.004 -5.871 -1.293 1.00 0.00 C ATOM 32 OD1 ASP A 2 -4.592 -5.850 -2.441 1.00 0.00 O ATOM 33 OD2 ASP A 2 -6.183 -5.959 -0.993 1.00 0.00 O ATOM 0 H ASP A 2 -0.886 -5.257 0.041 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.544 -4.940 -1.571 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.549 -6.761 0.034 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -4.468 -5.457 0.759 1.00 0.00 H new ATOM 38 N TYR A 3 -4.044 -3.019 0.621 1.00 0.00 N ATOM 39 CA TYR A 3 -4.576 -1.636 0.767 1.00 0.00 C ATOM 40 C TYR A 3 -3.468 -0.626 1.115 1.00 0.00 C ATOM 41 O TYR A 3 -3.329 0.364 0.436 1.00 0.00 O ATOM 42 CB TYR A 3 -5.642 -1.729 1.867 1.00 0.00 C ATOM 43 CG TYR A 3 -5.001 -1.962 3.211 1.00 0.00 C ATOM 44 CD1 TYR A 3 -4.731 -3.264 3.645 1.00 0.00 C ATOM 45 CD2 TYR A 3 -4.687 -0.871 4.028 1.00 0.00 C ATOM 46 CE1 TYR A 3 -4.145 -3.474 4.898 1.00 0.00 C ATOM 47 CE2 TYR A 3 -4.104 -1.080 5.280 1.00 0.00 C ATOM 48 CZ TYR A 3 -3.832 -2.380 5.715 1.00 0.00 C ATOM 49 OH TYR A 3 -3.258 -2.587 6.952 1.00 0.00 O ATOM 0 H TYR A 3 -4.237 -3.644 1.404 1.00 0.00 H new ATOM 0 HA TYR A 3 -4.999 -1.267 -0.167 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -6.227 -0.810 1.892 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -6.334 -2.541 1.643 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.974 -4.106 3.014 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.895 0.134 3.691 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -3.934 -4.478 5.235 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.864 -0.238 5.912 1.00 0.00 H new ATOM 0 HH TYR A 3 -2.314 -2.325 6.923 1.00 0.00 H new ATOM 59 N TRP A 4 -2.694 -0.871 2.157 1.00 0.00 N ATOM 60 CA TRP A 4 -1.590 0.078 2.570 1.00 0.00 C ATOM 61 C TRP A 4 -1.243 1.057 1.445 1.00 0.00 C ATOM 62 O TRP A 4 -1.267 2.259 1.615 1.00 0.00 O ATOM 63 CB TRP A 4 -0.372 -0.806 2.848 1.00 0.00 C ATOM 64 CG TRP A 4 -0.528 -1.555 4.137 1.00 0.00 C ATOM 65 CD1 TRP A 4 -1.412 -2.552 4.369 1.00 0.00 C ATOM 66 CD2 TRP A 4 0.231 -1.398 5.366 1.00 0.00 C ATOM 67 NE1 TRP A 4 -1.248 -3.004 5.665 1.00 0.00 N ATOM 68 CE2 TRP A 4 -0.250 -2.320 6.321 1.00 0.00 C ATOM 69 CE3 TRP A 4 1.275 -0.545 5.741 1.00 0.00 C ATOM 70 CZ2 TRP A 4 0.288 -2.395 7.604 1.00 0.00 C ATOM 71 CZ3 TRP A 4 1.825 -0.612 7.031 1.00 0.00 C ATOM 72 CH2 TRP A 4 1.331 -1.536 7.962 1.00 0.00 C ATOM 0 H TRP A 4 -2.780 -1.698 2.747 1.00 0.00 H new ATOM 0 HA TRP A 4 -1.896 0.669 3.433 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.237 -1.512 2.028 1.00 0.00 H new ATOM 0 HB3 TRP A 4 0.526 -0.190 2.889 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -2.129 -2.933 3.657 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.799 -3.753 6.084 1.00 0.00 H new ATOM 0 HE3 TRP A 4 1.661 0.172 5.031 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.097 -3.110 8.315 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 2.632 0.051 7.307 1.00 0.00 H new ATOM 0 HH2 TRP A 4 1.755 -1.584 8.954 1.00 0.00 H new ATOM 83 N LEU A 5 -0.922 0.530 0.297 1.00 0.00 N ATOM 84 CA LEU A 5 -0.569 1.384 -0.873 1.00 0.00 C ATOM 85 C LEU A 5 -1.429 2.657 -0.908 1.00 0.00 C ATOM 86 O LEU A 5 -0.918 3.755 -1.005 1.00 0.00 O ATOM 87 CB LEU A 5 -0.855 0.476 -2.074 1.00 0.00 C ATOM 88 CG LEU A 5 -1.141 1.303 -3.328 1.00 0.00 C ATOM 89 CD1 LEU A 5 0.147 1.977 -3.805 1.00 0.00 C ATOM 90 CD2 LEU A 5 -1.667 0.370 -4.424 1.00 0.00 C ATOM 0 H LEU A 5 -0.889 -0.473 0.116 1.00 0.00 H new ATOM 0 HA LEU A 5 0.462 1.737 -0.850 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.001 -0.178 -2.252 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.708 -0.166 -1.855 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.883 2.070 -3.104 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.060 2.566 -4.699 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.528 2.631 -3.020 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.892 1.216 -4.036 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.875 0.948 -5.325 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.918 -0.390 -4.645 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.583 -0.112 -4.083 1.00 0.00 H new ATOM 102 N ALA A 6 -2.725 2.520 -0.841 1.00 0.00 N ATOM 103 CA ALA A 6 -3.607 3.728 -0.884 1.00 0.00 C ATOM 104 C ALA A 6 -3.875 4.266 0.527 1.00 0.00 C ATOM 105 O ALA A 6 -4.683 5.151 0.717 1.00 0.00 O ATOM 106 CB ALA A 6 -4.910 3.237 -1.517 1.00 0.00 C ATOM 0 H ALA A 6 -3.213 1.628 -0.759 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.149 4.543 -1.445 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.616 4.065 -1.586 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.706 2.850 -2.515 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.338 2.446 -0.901 1.00 0.00 H new ATOM 112 N HIS A 7 -3.217 3.730 1.519 1.00 0.00 N ATOM 113 CA HIS A 7 -3.457 4.209 2.909 1.00 0.00 C ATOM 114 C HIS A 7 -2.147 4.696 3.534 1.00 0.00 C ATOM 115 O HIS A 7 -1.973 4.669 4.736 1.00 0.00 O ATOM 116 CB HIS A 7 -3.995 2.990 3.669 1.00 0.00 C ATOM 117 CG HIS A 7 -5.069 2.302 2.860 1.00 0.00 C ATOM 118 ND1 HIS A 7 -6.287 1.924 3.413 1.00 0.00 N ATOM 119 CD2 HIS A 7 -5.118 1.897 1.549 1.00 0.00 C ATOM 120 CE1 HIS A 7 -7.002 1.322 2.441 1.00 0.00 C ATOM 121 NE2 HIS A 7 -6.333 1.285 1.292 1.00 0.00 N ATOM 0 H HIS A 7 -2.527 2.985 1.427 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.155 5.046 2.940 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.182 2.293 3.875 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.399 3.302 4.632 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.327 2.035 0.826 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.995 0.920 2.578 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.649 0.889 0.407 1.00 0.00 H new ATOM 130 N LYS A 8 -1.222 5.139 2.726 1.00 0.00 N ATOM 131 CA LYS A 8 0.076 5.627 3.274 1.00 0.00 C ATOM 132 C LYS A 8 0.197 7.141 3.076 1.00 0.00 C ATOM 133 O LYS A 8 -0.783 7.859 3.096 1.00 0.00 O ATOM 134 CB LYS A 8 1.146 4.894 2.465 1.00 0.00 C ATOM 135 CG LYS A 8 0.946 3.383 2.603 1.00 0.00 C ATOM 136 CD LYS A 8 2.042 2.801 3.497 1.00 0.00 C ATOM 137 CE LYS A 8 3.415 3.207 2.953 1.00 0.00 C ATOM 138 NZ LYS A 8 4.022 4.038 4.029 1.00 0.00 N ATOM 0 H LYS A 8 -1.309 5.184 1.711 1.00 0.00 H new ATOM 0 HA LYS A 8 0.171 5.438 4.343 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.087 5.185 1.416 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.139 5.174 2.818 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.035 3.173 3.029 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.974 2.911 1.621 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.923 3.162 4.519 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.959 1.715 3.531 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.028 2.333 2.736 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.322 3.770 2.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.794 4.610 3.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.298 4.666 4.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.399 3.419 4.775 1.00 0.00 H new ATOM 152 N ALA A 9 1.392 7.630 2.885 1.00 0.00 N ATOM 153 CA ALA A 9 1.572 9.098 2.686 1.00 0.00 C ATOM 154 C ALA A 9 0.514 9.634 1.719 1.00 0.00 C ATOM 155 O ALA A 9 0.158 10.795 1.754 1.00 0.00 O ATOM 156 CB ALA A 9 2.971 9.248 2.088 1.00 0.00 C ATOM 0 H ALA A 9 2.250 7.079 2.858 1.00 0.00 H new ATOM 0 HA ALA A 9 1.464 9.657 3.615 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.180 10.303 1.912 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.708 8.843 2.781 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.023 8.705 1.144 1.00 0.00 H new ATOM 162 N LEU A 10 0.008 8.797 0.855 1.00 0.00 N ATOM 163 CA LEU A 10 -1.027 9.259 -0.113 1.00 0.00 C ATOM 164 C LEU A 10 -2.216 9.867 0.635 1.00 0.00 C ATOM 165 O LEU A 10 -2.889 10.749 0.139 1.00 0.00 O ATOM 166 CB LEU A 10 -1.455 8.000 -0.867 1.00 0.00 C ATOM 167 CG LEU A 10 -1.823 8.366 -2.306 1.00 0.00 C ATOM 168 CD1 LEU A 10 -2.976 9.372 -2.297 1.00 0.00 C ATOM 169 CD2 LEU A 10 -0.609 8.987 -2.999 1.00 0.00 C ATOM 0 H LEU A 10 0.266 7.813 0.778 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.649 10.028 -0.786 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.647 7.268 -0.862 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.307 7.537 -0.369 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.129 7.468 -2.843 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.239 9.633 -3.322 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.841 8.930 -1.802 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.671 10.270 -1.760 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.870 9.248 -4.025 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.304 9.885 -2.462 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.213 8.271 -3.005 1.00 0.00 H new ATOM 181 N ALA A 11 -2.481 9.402 1.826 1.00 0.00 N ATOM 182 CA ALA A 11 -3.626 9.955 2.604 1.00 0.00 C ATOM 183 C ALA A 11 -3.125 10.968 3.636 1.00 0.00 C ATOM 184 O ALA A 11 -3.373 10.831 4.817 1.00 0.00 O ATOM 185 CB ALA A 11 -4.251 8.745 3.302 1.00 0.00 C ATOM 0 H ALA A 11 -1.955 8.664 2.293 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.343 10.476 1.969 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.104 9.069 3.898 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.583 8.025 2.554 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.511 8.278 3.952 1.00 0.00 H new HETATM 191 N NH2 A 12 -2.422 11.992 3.234 1.00 0.00 N TER 194 NH2 A 12