USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 102 hydrogens (10 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 11 DAB HD2 : A 11 DAB ND : A 5 GLU CD :(H bumps) USER MOD NoAdj-H: A 11 DAB H2 : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 DAB H : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD Set 1.1: A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 13 THR OG1 : rot 128:sc= 0.00132 USER MOD Single : A 6 SER OG : rot 43:sc= 0.298 USER MOD Single : A 12 THR OG1 : rot 47:sc= 0.37 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.804 11.430 -11.566 1.00 0.00 C HETATM 2 O ACE A 1 1.247 10.871 -12.513 1.00 0.00 O HETATM 3 CH3 ACE A 1 1.958 12.948 -11.545 1.00 0.00 C HETATM 0 H1 ACE A 1 1.451 13.353 -10.669 1.00 0.00 H new HETATM 0 H2 ACE A 1 3.016 13.206 -11.503 1.00 0.00 H new HETATM 0 H3 ACE A 1 1.517 13.371 -12.448 1.00 0.00 H new ATOM 7 N ILE A 2 2.319 10.785 -10.510 1.00 0.00 N ATOM 8 CA ILE A 2 2.260 9.304 -10.355 1.00 0.00 C ATOM 9 C ILE A 2 2.160 8.987 -8.826 1.00 0.00 C ATOM 10 O ILE A 2 3.161 9.057 -8.107 1.00 0.00 O ATOM 11 CB ILE A 2 3.415 8.582 -11.156 1.00 0.00 C ATOM 12 CG1 ILE A 2 3.098 7.093 -11.480 1.00 0.00 C ATOM 13 CG2 ILE A 2 4.843 8.690 -10.564 1.00 0.00 C ATOM 14 CD1 ILE A 2 2.121 6.910 -12.652 1.00 0.00 C ATOM 0 H ILE A 2 2.787 11.260 -9.738 1.00 0.00 H new ATOM 0 HA ILE A 2 1.368 8.882 -10.817 1.00 0.00 H new ATOM 0 HB ILE A 2 3.433 9.164 -12.077 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.029 6.574 -11.710 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.680 6.618 -10.592 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.544 8.154 -11.204 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.134 9.739 -10.505 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.857 8.253 -9.566 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.948 5.847 -12.819 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.176 7.399 -12.417 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.545 7.354 -13.552 1.00 0.00 H new ATOM 26 N TRP A 3 0.946 8.681 -8.320 1.00 0.00 N ATOM 27 CA TRP A 3 0.721 8.345 -6.887 1.00 0.00 C ATOM 28 C TRP A 3 -0.354 7.219 -6.844 1.00 0.00 C ATOM 29 O TRP A 3 -1.541 7.474 -7.077 1.00 0.00 O ATOM 30 CB TRP A 3 0.334 9.597 -6.047 1.00 0.00 C ATOM 31 CG TRP A 3 0.142 9.338 -4.543 1.00 0.00 C ATOM 32 CD1 TRP A 3 -1.084 9.024 -3.914 1.00 0.00 C ATOM 33 CD2 TRP A 3 1.093 9.294 -3.537 1.00 0.00 C ATOM 34 NE1 TRP A 3 -0.918 8.769 -2.542 1.00 0.00 N ATOM 35 CE2 TRP A 3 0.440 8.929 -2.331 1.00 0.00 C ATOM 36 CE3 TRP A 3 2.488 9.542 -3.548 1.00 0.00 C ATOM 37 CZ2 TRP A 3 1.184 8.785 -1.136 1.00 0.00 C ATOM 38 CZ3 TRP A 3 3.202 9.394 -2.358 1.00 0.00 C ATOM 39 CH2 TRP A 3 2.559 9.022 -1.170 1.00 0.00 C ATOM 0 H TRP A 3 0.096 8.658 -8.884 1.00 0.00 H new ATOM 0 HA TRP A 3 1.641 7.986 -6.425 1.00 0.00 H new ATOM 0 HB2 TRP A 3 1.108 10.354 -6.174 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.589 10.014 -6.449 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -2.034 8.985 -4.426 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.634 8.523 -1.859 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.988 9.839 -4.458 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 0.697 8.497 -0.216 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 4.268 9.569 -2.353 1.00 0.00 H new ATOM 0 HH2 TRP A 3 3.138 8.917 -0.264 1.00 0.00 H new ATOM 50 N GLY A 4 0.081 5.989 -6.535 1.00 0.00 N ATOM 51 CA GLY A 4 -0.815 4.813 -6.439 1.00 0.00 C ATOM 52 C GLY A 4 -0.771 4.210 -5.024 1.00 0.00 C ATOM 53 O GLY A 4 0.104 3.392 -4.729 1.00 0.00 O ATOM 0 H GLY A 4 1.060 5.775 -6.344 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.836 5.107 -6.683 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.516 4.061 -7.170 1.00 0.00 H new ATOM 57 N GLU A 5 -1.718 4.635 -4.169 1.00 0.00 N ATOM 58 CA GLU A 5 -1.827 4.140 -2.764 1.00 0.00 C ATOM 59 C GLU A 5 -3.205 3.432 -2.562 1.00 0.00 C ATOM 60 O GLU A 5 -4.109 3.941 -1.894 1.00 0.00 O ATOM 61 CB GLU A 5 -1.484 5.304 -1.781 1.00 0.00 C ATOM 62 CG GLU A 5 -1.641 5.076 -0.253 1.00 0.00 C ATOM 63 CD GLU A 5 -1.136 3.739 0.316 1.00 0.00 C ATOM 64 OE1 GLU A 5 -1.948 2.844 0.567 1.00 0.00 O ATOM 0 H GLU A 5 -2.428 5.324 -4.418 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.095 3.365 -2.538 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.450 5.595 -1.965 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.107 6.156 -2.051 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.119 5.881 0.264 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.698 5.171 -0.005 1.00 0.00 H new ATOM 71 N SER A 6 -3.328 2.232 -3.159 1.00 0.00 N ATOM 72 CA SER A 6 -4.549 1.378 -3.082 1.00 0.00 C ATOM 73 C SER A 6 -4.100 -0.057 -3.526 1.00 0.00 C ATOM 74 O SER A 6 -4.186 -0.360 -4.722 1.00 0.00 O ATOM 75 CB SER A 6 -5.729 1.947 -3.921 1.00 0.00 C ATOM 76 OG SER A 6 -5.378 2.176 -5.285 1.00 0.00 O ATOM 0 H SER A 6 -2.581 1.816 -3.716 1.00 0.00 H new ATOM 0 HA SER A 6 -4.950 1.352 -2.069 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.568 1.252 -3.878 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.067 2.883 -3.476 1.00 0.00 H new ATOM 0 HG SER A 6 -4.847 1.422 -5.617 1.00 0.00 H new ATOM 82 N GLY A 7 -3.598 -0.955 -2.628 1.00 0.00 N ATOM 83 CA GLY A 7 -3.120 -2.304 -3.045 1.00 0.00 C ATOM 84 C GLY A 7 -1.809 -2.243 -3.867 1.00 0.00 C ATOM 85 O GLY A 7 -1.824 -2.523 -5.068 1.00 0.00 O ATOM 0 H GLY A 7 -3.515 -0.772 -1.628 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.961 -2.919 -2.159 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.894 -2.793 -3.637 1.00 0.00 H new ATOM 89 N LYS A 8 -0.695 -1.871 -3.210 1.00 0.00 N ATOM 90 CA LYS A 8 0.630 -1.716 -3.869 1.00 0.00 C ATOM 91 C LYS A 8 1.773 -2.230 -2.945 1.00 0.00 C ATOM 92 O LYS A 8 1.759 -2.009 -1.728 1.00 0.00 O ATOM 93 CB LYS A 8 0.803 -0.196 -4.192 1.00 0.00 C ATOM 94 CG LYS A 8 2.046 0.231 -5.013 1.00 0.00 C ATOM 95 CD LYS A 8 2.071 -0.198 -6.498 1.00 0.00 C ATOM 96 CE LYS A 8 1.086 0.535 -7.434 1.00 0.00 C ATOM 97 NZ LYS A 8 1.444 1.952 -7.641 1.00 0.00 N ATOM 0 H LYS A 8 -0.680 -1.668 -2.210 1.00 0.00 H new ATOM 0 HA LYS A 8 0.680 -2.308 -4.783 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.085 0.135 -4.731 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.823 0.347 -3.247 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.127 1.317 -4.970 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.933 -0.174 -4.526 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.081 -0.051 -6.880 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.863 -1.267 -6.550 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.060 0.026 -8.398 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.081 0.476 -7.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.751 2.396 -8.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.443 2.448 -6.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.391 2.012 -8.066 1.00 0.00 H new ATOM 110 N LEU A 9 2.787 -2.885 -3.549 1.00 0.00 N ATOM 111 CA LEU A 9 3.989 -3.398 -2.816 1.00 0.00 C ATOM 112 C LEU A 9 4.833 -2.306 -2.064 1.00 0.00 C ATOM 113 O LEU A 9 5.332 -2.567 -0.967 1.00 0.00 O ATOM 114 CB LEU A 9 4.843 -4.332 -3.726 1.00 0.00 C ATOM 115 CG LEU A 9 5.763 -3.731 -4.833 1.00 0.00 C ATOM 116 CD1 LEU A 9 6.660 -4.830 -5.435 1.00 0.00 C ATOM 117 CD2 LEU A 9 5.004 -3.015 -5.969 1.00 0.00 C ATOM 0 H LEU A 9 2.807 -3.078 -4.550 1.00 0.00 H new ATOM 0 HA LEU A 9 3.599 -4.002 -1.996 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.476 -4.929 -3.070 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.155 -5.020 -4.218 1.00 0.00 H new ATOM 0 HG LEU A 9 6.362 -2.970 -4.332 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.297 -4.398 -6.206 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.282 -5.262 -4.651 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.036 -5.609 -5.874 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.718 -2.627 -6.695 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.334 -3.721 -6.460 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.423 -2.191 -5.555 1.00 0.00 H new ATOM 129 N ILE A 10 4.987 -1.114 -2.676 1.00 0.00 N ATOM 130 CA ILE A 10 5.692 0.054 -2.082 1.00 0.00 C ATOM 131 C ILE A 10 4.580 1.151 -2.034 1.00 0.00 C ATOM 132 O ILE A 10 4.274 1.787 -3.049 1.00 0.00 O ATOM 133 CB ILE A 10 7.051 0.401 -2.807 1.00 0.00 C ATOM 134 CG1 ILE A 10 8.022 1.215 -1.902 1.00 0.00 C ATOM 135 CG2 ILE A 10 6.963 1.104 -4.189 1.00 0.00 C ATOM 136 CD1 ILE A 10 8.713 0.391 -0.802 1.00 0.00 C ATOM 0 H ILE A 10 4.622 -0.927 -3.610 1.00 0.00 H new ATOM 0 HA ILE A 10 6.085 -0.112 -1.079 1.00 0.00 H new ATOM 0 HB ILE A 10 7.439 -0.598 -3.006 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.787 1.672 -2.530 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.467 2.028 -1.434 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.968 1.282 -4.571 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.417 0.469 -4.886 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.442 2.055 -4.081 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.370 1.038 -0.221 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.959 -0.044 -0.146 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.300 -0.406 -1.259 1.00 0.00 H new HETATM 148 N DAB A 11 3.952 1.349 -0.853 1.00 0.00 N HETATM 149 CA DAB A 11 2.840 2.330 -0.664 1.00 0.00 C HETATM 150 C DAB A 11 3.104 3.798 -1.131 1.00 0.00 C HETATM 151 O DAB A 11 2.239 4.377 -1.796 1.00 0.00 O HETATM 152 CB DAB A 11 2.306 2.247 0.803 1.00 0.00 C HETATM 153 CG DAB A 11 0.774 2.336 0.972 1.00 0.00 C HETATM 154 ND DAB A 11 0.182 3.611 0.512 1.00 0.00 N HETATM 0 HG3 DAB A 11 0.312 1.516 0.423 1.00 0.00 H new HETATM 0 HG2 DAB A 11 0.528 2.194 2.024 1.00 0.00 H new HETATM 0 HD1 DAB A 11 0.780 4.340 0.123 1.00 0.00 H new HETATM 0 HB3 DAB A 11 2.646 1.308 1.240 1.00 0.00 H new HETATM 0 HB2 DAB A 11 2.763 3.051 1.381 1.00 0.00 H new HETATM 0 HA DAB A 11 2.063 2.017 -1.362 1.00 0.00 H new ATOM 162 N THR A 12 4.274 4.388 -0.800 1.00 0.00 N ATOM 163 CA THR A 12 4.632 5.767 -1.224 1.00 0.00 C ATOM 164 C THR A 12 5.248 5.693 -2.657 1.00 0.00 C ATOM 165 O THR A 12 6.424 5.364 -2.837 1.00 0.00 O ATOM 166 CB THR A 12 5.497 6.488 -0.144 1.00 0.00 C ATOM 167 OG1 THR A 12 5.734 7.829 -0.554 1.00 0.00 O ATOM 168 CG2 THR A 12 6.858 5.866 0.227 1.00 0.00 C ATOM 0 H THR A 12 4.992 3.931 -0.238 1.00 0.00 H new ATOM 0 HA THR A 12 3.751 6.405 -1.298 1.00 0.00 H new ATOM 0 HB THR A 12 4.893 6.394 0.758 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.892 8.234 -0.849 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.342 6.477 0.989 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.704 4.859 0.614 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.491 5.821 -0.659 1.00 0.00 H new ATOM 176 N THR A 13 4.414 5.977 -3.674 1.00 0.00 N ATOM 177 CA THR A 13 4.826 5.937 -5.104 1.00 0.00 C ATOM 178 C THR A 13 5.294 7.362 -5.516 1.00 0.00 C ATOM 179 O THR A 13 4.474 8.265 -5.696 1.00 0.00 O ATOM 180 CB THR A 13 3.635 5.387 -5.947 1.00 0.00 C ATOM 181 OG1 THR A 13 3.288 4.071 -5.516 1.00 0.00 O ATOM 182 CG2 THR A 13 3.895 5.301 -7.462 1.00 0.00 C ATOM 0 H THR A 13 3.438 6.240 -3.537 1.00 0.00 H new ATOM 0 HA THR A 13 5.667 5.266 -5.280 1.00 0.00 H new ATOM 0 HB THR A 13 2.837 6.111 -5.783 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.328 4.032 -5.323 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.010 4.908 -7.961 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.119 6.295 -7.850 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.741 4.640 -7.649 1.00 0.00 H new ATOM 190 N ALA A 14 6.618 7.546 -5.675 1.00 0.00 N ATOM 191 CA ALA A 14 7.208 8.855 -6.057 1.00 0.00 C ATOM 192 C ALA A 14 7.064 9.180 -7.564 1.00 0.00 C ATOM 193 O ALA A 14 6.541 10.214 -7.975 1.00 0.00 O ATOM 194 CB ALA A 14 8.680 8.882 -5.608 1.00 0.00 C ATOM 195 OXT ALA A 14 7.580 8.203 -8.380 1.00 0.00 O ATOM 0 H ALA A 14 7.307 6.805 -5.546 1.00 0.00 H new ATOM 0 HA ALA A 14 6.648 9.639 -5.548 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.127 9.838 -5.882 1.00 0.00 H new ATOM 0 HB2 ALA A 14 8.733 8.753 -4.527 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.224 8.074 -6.097 1.00 0.00 H new TER 202 ALA A 14