USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 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 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 DAB H2 : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD Single : A 6 SER OG : 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 36:sc= 0.29 USER MOD Single : A 13 THR OG1 : rot 32:sc= 0.164 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -2.024 5.510 8.181 1.00 0.00 C HETATM 2 O ACE A 1 -0.830 5.406 8.476 1.00 0.00 O HETATM 3 CH3 ACE A 1 -3.067 5.792 9.256 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.578 6.728 9.030 1.00 0.00 H new HETATM 0 H2 ACE A 1 -3.793 4.979 9.281 1.00 0.00 H new HETATM 0 H3 ACE A 1 -2.577 5.871 10.226 1.00 0.00 H new ATOM 7 N ILE A 2 -2.496 5.405 6.929 1.00 0.00 N ATOM 8 CA ILE A 2 -1.628 5.124 5.752 1.00 0.00 C ATOM 9 C ILE A 2 -0.920 6.428 5.264 1.00 0.00 C ATOM 10 O ILE A 2 -1.584 7.367 4.814 1.00 0.00 O ATOM 11 CB ILE A 2 -2.383 4.338 4.608 1.00 0.00 C ATOM 12 CG1 ILE A 2 -3.593 5.061 3.931 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.792 2.914 5.061 1.00 0.00 C ATOM 14 CD1 ILE A 2 -3.264 5.736 2.587 1.00 0.00 C ATOM 0 H ILE A 2 -3.483 5.510 6.694 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.840 4.442 6.071 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.629 4.283 3.823 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.391 4.336 3.773 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.979 5.815 4.617 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.308 2.407 4.246 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.901 2.349 5.333 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.455 2.983 5.923 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.161 6.212 2.190 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.490 6.488 2.738 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.908 4.986 1.881 1.00 0.00 H new ATOM 26 N TRP A 3 0.423 6.500 5.376 1.00 0.00 N ATOM 27 CA TRP A 3 1.211 7.684 4.903 1.00 0.00 C ATOM 28 C TRP A 3 1.372 7.879 3.353 1.00 0.00 C ATOM 29 O TRP A 3 1.888 8.921 2.936 1.00 0.00 O ATOM 30 CB TRP A 3 2.575 7.767 5.657 1.00 0.00 C ATOM 31 CG TRP A 3 3.539 6.565 5.587 1.00 0.00 C ATOM 32 CD1 TRP A 3 3.725 5.629 6.627 1.00 0.00 C ATOM 33 CD2 TRP A 3 4.395 6.158 4.570 1.00 0.00 C ATOM 34 NE1 TRP A 3 4.657 4.634 6.282 1.00 0.00 N ATOM 35 CE2 TRP A 3 5.054 4.976 5.001 1.00 0.00 C ATOM 36 CE3 TRP A 3 4.679 6.707 3.292 1.00 0.00 C ATOM 37 CZ2 TRP A 3 5.985 4.330 4.154 1.00 0.00 C ATOM 38 CZ3 TRP A 3 5.603 6.054 2.476 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.246 4.885 2.900 1.00 0.00 C ATOM 0 H TRP A 3 0.993 5.761 5.787 1.00 0.00 H new ATOM 0 HA TRP A 3 0.584 8.536 5.165 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.108 8.639 5.279 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.359 7.956 6.709 1.00 0.00 H new ATOM 0 HD1 TRP A 3 3.212 5.672 7.576 1.00 0.00 H new ATOM 0 HE1 TRP A 3 4.968 3.843 6.846 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.190 7.611 2.959 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 6.484 3.426 4.471 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.826 6.458 1.499 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.957 4.404 2.245 1.00 0.00 H new ATOM 50 N GLY A 4 0.939 6.923 2.516 1.00 0.00 N ATOM 51 CA GLY A 4 1.052 7.025 1.045 1.00 0.00 C ATOM 52 C GLY A 4 0.250 5.942 0.302 1.00 0.00 C ATOM 53 O GLY A 4 -0.817 6.230 -0.246 1.00 0.00 O ATOM 0 H GLY A 4 0.501 6.058 2.835 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.705 8.008 0.727 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.102 6.950 0.761 1.00 0.00 H new ATOM 57 N ASP A 5 0.768 4.701 0.292 1.00 0.00 N ATOM 58 CA ASP A 5 0.123 3.552 -0.407 1.00 0.00 C ATOM 59 C ASP A 5 -1.096 2.979 0.383 1.00 0.00 C ATOM 60 O ASP A 5 -0.992 2.655 1.571 1.00 0.00 O ATOM 61 CB ASP A 5 1.174 2.440 -0.674 1.00 0.00 C ATOM 62 CG ASP A 5 2.297 2.797 -1.669 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.071 2.749 -2.880 1.00 0.00 O ATOM 0 H ASP A 5 1.640 4.457 0.762 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.265 3.922 -1.356 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.631 2.164 0.276 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.654 1.557 -1.045 1.00 0.00 H new ATOM 68 N SER A 6 -2.243 2.843 -0.313 1.00 0.00 N ATOM 69 CA SER A 6 -3.507 2.324 0.259 1.00 0.00 C ATOM 70 C SER A 6 -3.594 0.779 0.096 1.00 0.00 C ATOM 71 O SER A 6 -4.121 0.255 -0.891 1.00 0.00 O ATOM 72 CB SER A 6 -4.706 3.051 -0.396 1.00 0.00 C ATOM 73 OG SER A 6 -4.699 4.446 -0.106 1.00 0.00 O ATOM 0 H SER A 6 -2.321 3.093 -1.299 1.00 0.00 H new ATOM 0 HA SER A 6 -3.534 2.526 1.330 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.675 2.904 -1.476 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.637 2.610 -0.040 1.00 0.00 H new ATOM 0 HG SER A 6 -5.469 4.873 -0.537 1.00 0.00 H new ATOM 79 N GLY A 7 -3.055 0.072 1.097 1.00 0.00 N ATOM 80 CA GLY A 7 -3.023 -1.410 1.130 1.00 0.00 C ATOM 81 C GLY A 7 -1.646 -1.857 1.640 1.00 0.00 C ATOM 82 O GLY A 7 -1.437 -1.943 2.853 1.00 0.00 O ATOM 0 H GLY A 7 -2.625 0.506 1.914 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.810 -1.791 1.781 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.208 -1.815 0.135 1.00 0.00 H new ATOM 86 N LYS A 8 -0.712 -2.124 0.707 1.00 0.00 N ATOM 87 CA LYS A 8 0.679 -2.521 1.041 1.00 0.00 C ATOM 88 C LYS A 8 1.469 -1.199 1.259 1.00 0.00 C ATOM 89 O LYS A 8 1.864 -0.538 0.293 1.00 0.00 O ATOM 90 CB LYS A 8 1.303 -3.405 -0.071 1.00 0.00 C ATOM 91 CG LYS A 8 0.700 -4.822 -0.201 1.00 0.00 C ATOM 92 CD LYS A 8 1.380 -5.660 -1.302 1.00 0.00 C ATOM 93 CE LYS A 8 0.775 -7.071 -1.429 1.00 0.00 C ATOM 94 NZ LYS A 8 1.448 -7.843 -2.493 1.00 0.00 N ATOM 0 H LYS A 8 -0.894 -2.072 -0.295 1.00 0.00 H new ATOM 0 HA LYS A 8 0.709 -3.136 1.941 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.192 -2.891 -1.026 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.372 -3.499 0.119 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.792 -5.340 0.753 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.365 -4.741 -0.418 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.289 -5.142 -2.257 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.445 -5.743 -1.085 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.868 -7.597 -0.479 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.290 -6.995 -1.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.022 -8.789 -2.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.337 -7.350 -3.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.460 -7.934 -2.269 1.00 0.00 H new ATOM 108 N LEU A 9 1.682 -0.824 2.536 1.00 0.00 N ATOM 109 CA LEU A 9 2.369 0.442 2.909 1.00 0.00 C ATOM 110 C LEU A 9 3.925 0.363 2.852 1.00 0.00 C ATOM 111 O LEU A 9 4.613 0.335 3.877 1.00 0.00 O ATOM 112 CB LEU A 9 1.770 0.891 4.276 1.00 0.00 C ATOM 113 CG LEU A 9 2.130 2.316 4.779 1.00 0.00 C ATOM 114 CD1 LEU A 9 1.670 3.436 3.826 1.00 0.00 C ATOM 115 CD2 LEU A 9 1.531 2.538 6.183 1.00 0.00 C ATOM 0 H LEU A 9 1.387 -1.382 3.338 1.00 0.00 H new ATOM 0 HA LEU A 9 2.177 1.215 2.165 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.684 0.822 4.207 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.088 0.176 5.035 1.00 0.00 H new ATOM 0 HG LEU A 9 3.218 2.371 4.817 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.954 4.404 4.239 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.144 3.303 2.853 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.587 3.394 3.711 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.785 3.538 6.533 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.447 2.434 6.137 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.937 1.798 6.873 1.00 0.00 H new ATOM 127 N ILE A 10 4.455 0.350 1.616 1.00 0.00 N ATOM 128 CA ILE A 10 5.905 0.287 1.328 1.00 0.00 C ATOM 129 C ILE A 10 6.132 1.144 0.042 1.00 0.00 C ATOM 130 O ILE A 10 5.814 0.738 -1.079 1.00 0.00 O ATOM 131 CB ILE A 10 6.478 -1.170 1.223 1.00 0.00 C ATOM 132 CG1 ILE A 10 5.838 -2.111 0.150 1.00 0.00 C ATOM 133 CG2 ILE A 10 6.562 -1.885 2.593 1.00 0.00 C ATOM 134 CD1 ILE A 10 6.734 -2.337 -1.078 1.00 0.00 C ATOM 0 H ILE A 10 3.881 0.383 0.773 1.00 0.00 H new ATOM 0 HA ILE A 10 6.471 0.693 2.166 1.00 0.00 H new ATOM 0 HB ILE A 10 7.485 -0.981 0.851 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.615 -3.074 0.609 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.889 -1.685 -0.176 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.966 -2.888 2.456 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.214 -1.320 3.259 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.566 -1.951 3.030 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.228 -2.999 -1.781 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.937 -1.381 -1.561 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.674 -2.791 -0.764 1.00 0.00 H new HETATM 146 N DAB A 11 6.637 2.367 0.240 1.00 0.00 N HETATM 147 CA DAB A 11 6.951 3.328 -0.855 1.00 0.00 C HETATM 148 C DAB A 11 8.236 4.120 -0.427 1.00 0.00 C HETATM 149 O DAB A 11 8.157 5.319 -0.134 1.00 0.00 O HETATM 150 CB DAB A 11 5.752 4.270 -1.193 1.00 0.00 C HETATM 151 CG DAB A 11 4.578 3.672 -2.003 1.00 0.00 C HETATM 152 ND DAB A 11 3.477 3.176 -1.151 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.190 4.431 -2.682 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.950 2.853 -2.619 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.545 3.250 -0.136 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.352 4.654 -0.255 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.142 5.124 -1.747 1.00 0.00 H new HETATM 0 HA DAB A 11 7.138 2.785 -1.782 1.00 0.00 H new HETATM 0 H DAB A 11 7.229 2.328 1.069 1.00 0.00 H new ATOM 160 N THR A 12 9.423 3.464 -0.385 1.00 0.00 N ATOM 161 CA THR A 12 10.703 4.103 0.012 1.00 0.00 C ATOM 162 C THR A 12 11.749 3.839 -1.108 1.00 0.00 C ATOM 163 O THR A 12 12.265 2.723 -1.239 1.00 0.00 O ATOM 164 CB THR A 12 11.205 3.626 1.412 1.00 0.00 C ATOM 165 OG1 THR A 12 11.349 2.207 1.457 1.00 0.00 O ATOM 166 CG2 THR A 12 10.316 4.057 2.593 1.00 0.00 C ATOM 0 H THR A 12 9.519 2.477 -0.625 1.00 0.00 H new ATOM 0 HA THR A 12 10.547 5.176 0.120 1.00 0.00 H new ATOM 0 HB THR A 12 12.169 4.120 1.530 1.00 0.00 H new ATOM 0 HG1 THR A 12 11.664 1.882 0.587 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.741 3.682 3.524 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.263 5.145 2.631 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.314 3.649 2.462 1.00 0.00 H new ATOM 174 N THR A 13 12.061 4.879 -1.905 1.00 0.00 N ATOM 175 CA THR A 13 13.044 4.784 -3.023 1.00 0.00 C ATOM 176 C THR A 13 14.467 5.142 -2.499 1.00 0.00 C ATOM 177 O THR A 13 14.766 6.307 -2.216 1.00 0.00 O ATOM 178 CB THR A 13 12.626 5.663 -4.243 1.00 0.00 C ATOM 179 OG1 THR A 13 12.424 7.024 -3.867 1.00 0.00 O ATOM 180 CG2 THR A 13 11.362 5.175 -4.974 1.00 0.00 C ATOM 0 H THR A 13 11.647 5.806 -1.801 1.00 0.00 H new ATOM 0 HA THR A 13 13.060 3.757 -3.388 1.00 0.00 H new ATOM 0 HB THR A 13 13.466 5.574 -4.932 1.00 0.00 H new ATOM 0 HG1 THR A 13 13.035 7.256 -3.136 1.00 0.00 H new ATOM 0 HG21 THR A 13 11.143 5.842 -5.808 1.00 0.00 H new ATOM 0 HG22 THR A 13 11.527 4.166 -5.351 1.00 0.00 H new ATOM 0 HG23 THR A 13 10.520 5.171 -4.282 1.00 0.00 H new ATOM 188 N ALA A 14 15.330 4.118 -2.358 1.00 0.00 N ATOM 189 CA ALA A 14 16.722 4.292 -1.868 1.00 0.00 C ATOM 190 C ALA A 14 17.651 3.277 -2.567 1.00 0.00 C ATOM 191 O ALA A 14 18.525 3.611 -3.365 1.00 0.00 O ATOM 192 CB ALA A 14 16.777 4.190 -0.330 1.00 0.00 C ATOM 193 OXT ALA A 14 17.399 1.973 -2.207 1.00 0.00 O ATOM 0 H ALA A 14 15.090 3.151 -2.577 1.00 0.00 H new ATOM 0 HA ALA A 14 17.077 5.291 -2.123 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.805 4.320 0.007 1.00 0.00 H new ATOM 0 HB2 ALA A 14 16.150 4.966 0.109 1.00 0.00 H new ATOM 0 HB3 ALA A 14 16.414 3.211 -0.017 1.00 0.00 H new TER 200 ALA A 14