USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, 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 NoAdj-H: A 11 DAB H : 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 44:sc= 0.0113 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.823 4.970 8.035 1.00 0.00 C HETATM 2 O ACE A 1 0.404 5.087 8.050 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.619 4.970 9.336 1.00 0.00 C HETATM 0 H1 ACE A 1 -2.328 5.798 9.329 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.161 4.029 9.431 1.00 0.00 H new HETATM 0 H3 ACE A 1 -0.938 5.083 10.179 1.00 0.00 H new ATOM 7 N ILE A 2 -1.550 4.855 6.913 1.00 0.00 N ATOM 8 CA ILE A 2 -0.947 4.830 5.552 1.00 0.00 C ATOM 9 C ILE A 2 -0.632 6.277 5.057 1.00 0.00 C ATOM 10 O ILE A 2 -1.551 7.070 4.831 1.00 0.00 O ATOM 11 CB ILE A 2 -1.780 3.964 4.529 1.00 0.00 C ATOM 12 CG1 ILE A 2 -3.233 4.448 4.210 1.00 0.00 C ATOM 13 CG2 ILE A 2 -1.784 2.463 4.914 1.00 0.00 C ATOM 14 CD1 ILE A 2 -3.370 5.245 2.900 1.00 0.00 C ATOM 0 H ILE A 2 -2.567 4.777 6.912 1.00 0.00 H new ATOM 0 HA ILE A 2 0.010 4.313 5.619 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.237 4.113 3.596 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.889 3.579 4.161 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.585 5.067 5.035 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.368 1.902 4.185 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.761 2.088 4.926 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.226 2.342 5.903 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.410 5.539 2.760 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.744 6.136 2.949 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.053 4.625 2.062 1.00 0.00 H new ATOM 26 N TRP A 3 0.664 6.636 4.919 1.00 0.00 N ATOM 27 CA TRP A 3 1.076 7.990 4.426 1.00 0.00 C ATOM 28 C TRP A 3 0.936 8.261 2.892 1.00 0.00 C ATOM 29 O TRP A 3 0.777 9.420 2.494 1.00 0.00 O ATOM 30 CB TRP A 3 2.455 8.411 5.007 1.00 0.00 C ATOM 31 CG TRP A 3 3.694 7.586 4.621 1.00 0.00 C ATOM 32 CD1 TRP A 3 4.297 6.595 5.425 1.00 0.00 C ATOM 33 CD2 TRP A 3 4.502 7.693 3.500 1.00 0.00 C ATOM 34 NE1 TRP A 3 5.450 6.059 4.823 1.00 0.00 N ATOM 35 CE2 TRP A 3 5.564 6.764 3.635 1.00 0.00 C ATOM 36 CE3 TRP A 3 4.445 8.557 2.374 1.00 0.00 C ATOM 37 CZ2 TRP A 3 6.578 6.696 2.653 1.00 0.00 C ATOM 38 CZ3 TRP A 3 5.450 8.462 1.410 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.504 7.550 1.550 1.00 0.00 C ATOM 0 H TRP A 3 1.446 6.018 5.138 1.00 0.00 H new ATOM 0 HA TRP A 3 0.316 8.658 4.831 1.00 0.00 H new ATOM 0 HB2 TRP A 3 2.639 9.444 4.711 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.375 8.400 6.094 1.00 0.00 H new ATOM 0 HD1 TRP A 3 3.918 6.285 6.388 1.00 0.00 H new ATOM 0 HE1 TRP A 3 6.060 5.323 5.178 1.00 0.00 H new ATOM 0 HE3 TRP A 3 3.642 9.271 2.266 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.395 5.997 2.753 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.414 9.103 0.541 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.272 7.506 0.792 1.00 0.00 H new ATOM 50 N GLY A 4 1.009 7.220 2.054 1.00 0.00 N ATOM 51 CA GLY A 4 0.873 7.352 0.581 1.00 0.00 C ATOM 52 C GLY A 4 0.728 6.049 -0.245 1.00 0.00 C ATOM 53 O GLY A 4 1.132 6.051 -1.410 1.00 0.00 O ATOM 0 H GLY A 4 1.163 6.262 2.367 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.003 7.977 0.378 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.745 7.890 0.210 1.00 0.00 H new ATOM 57 N ASP A 5 0.148 4.967 0.314 1.00 0.00 N ATOM 58 CA ASP A 5 -0.051 3.672 -0.396 1.00 0.00 C ATOM 59 C ASP A 5 -1.293 2.999 0.254 1.00 0.00 C ATOM 60 O ASP A 5 -1.246 2.578 1.415 1.00 0.00 O ATOM 61 CB ASP A 5 1.187 2.730 -0.323 1.00 0.00 C ATOM 62 CG ASP A 5 2.376 3.129 -1.217 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.296 2.950 -2.435 1.00 0.00 O ATOM 0 H ASP A 5 -0.199 4.960 1.273 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.198 3.863 -1.459 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.530 2.688 0.711 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.872 1.723 -0.595 1.00 0.00 H new ATOM 68 N SER A 6 -2.398 2.880 -0.510 1.00 0.00 N ATOM 69 CA SER A 6 -3.672 2.286 -0.037 1.00 0.00 C ATOM 70 C SER A 6 -3.660 0.729 -0.082 1.00 0.00 C ATOM 71 O SER A 6 -4.106 0.096 -1.045 1.00 0.00 O ATOM 72 CB SER A 6 -4.847 2.894 -0.840 1.00 0.00 C ATOM 73 OG SER A 6 -4.960 4.300 -0.626 1.00 0.00 O ATOM 0 H SER A 6 -2.435 3.195 -1.480 1.00 0.00 H new ATOM 0 HA SER A 6 -3.803 2.536 1.016 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.702 2.698 -1.902 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.777 2.406 -0.550 1.00 0.00 H new ATOM 0 HG SER A 6 -5.711 4.651 -1.149 1.00 0.00 H new ATOM 79 N GLY A 7 -3.137 0.146 1.004 1.00 0.00 N ATOM 80 CA GLY A 7 -3.024 -1.320 1.174 1.00 0.00 C ATOM 81 C GLY A 7 -1.662 -1.658 1.800 1.00 0.00 C ATOM 82 O GLY A 7 -1.495 -1.536 3.017 1.00 0.00 O ATOM 0 H GLY A 7 -2.776 0.676 1.798 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.830 -1.687 1.810 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.127 -1.818 0.210 1.00 0.00 H new ATOM 86 N LYS A 8 -0.694 -2.070 0.961 1.00 0.00 N ATOM 87 CA LYS A 8 0.676 -2.413 1.410 1.00 0.00 C ATOM 88 C LYS A 8 1.528 -1.114 1.464 1.00 0.00 C ATOM 89 O LYS A 8 1.775 -0.489 0.426 1.00 0.00 O ATOM 90 CB LYS A 8 1.333 -3.461 0.467 1.00 0.00 C ATOM 91 CG LYS A 8 0.725 -4.882 0.529 1.00 0.00 C ATOM 92 CD LYS A 8 1.363 -5.900 -0.442 1.00 0.00 C ATOM 93 CE LYS A 8 2.804 -6.316 -0.083 1.00 0.00 C ATOM 94 NZ LYS A 8 3.313 -7.332 -1.029 1.00 0.00 N ATOM 0 H LYS A 8 -0.834 -2.176 -0.044 1.00 0.00 H new ATOM 0 HA LYS A 8 0.624 -2.860 2.403 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.261 -3.098 -0.558 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.394 -3.527 0.708 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.823 -5.260 1.547 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.342 -4.816 0.315 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.738 -6.793 -0.473 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.361 -5.475 -1.446 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.454 -5.441 -0.099 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.830 -6.713 0.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.284 -7.595 -0.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.704 -8.175 -0.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.309 -6.942 -1.993 1.00 0.00 H new ATOM 108 N LEU A 9 1.982 -0.723 2.670 1.00 0.00 N ATOM 109 CA LEU A 9 2.801 0.506 2.860 1.00 0.00 C ATOM 110 C LEU A 9 4.312 0.214 2.617 1.00 0.00 C ATOM 111 O LEU A 9 5.099 0.030 3.550 1.00 0.00 O ATOM 112 CB LEU A 9 2.466 1.120 4.250 1.00 0.00 C ATOM 113 CG LEU A 9 3.025 2.542 4.542 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.431 3.629 3.619 1.00 0.00 C ATOM 115 CD2 LEU A 9 2.789 2.913 6.018 1.00 0.00 C ATOM 0 H LEU A 9 1.799 -1.236 3.533 1.00 0.00 H new ATOM 0 HA LEU A 9 2.551 1.261 2.115 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.381 1.153 4.354 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.839 0.444 5.019 1.00 0.00 H new ATOM 0 HG LEU A 9 4.095 2.506 4.336 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.861 4.598 3.874 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.662 3.391 2.581 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.350 3.667 3.750 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.185 3.910 6.210 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.720 2.900 6.230 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.295 2.192 6.660 1.00 0.00 H new ATOM 127 N ILE A 10 4.683 0.178 1.325 1.00 0.00 N ATOM 128 CA ILE A 10 6.078 -0.088 0.863 1.00 0.00 C ATOM 129 C ILE A 10 6.604 1.028 -0.107 1.00 0.00 C ATOM 130 O ILE A 10 7.229 0.732 -1.131 1.00 0.00 O ATOM 131 CB ILE A 10 6.216 -1.567 0.325 1.00 0.00 C ATOM 132 CG1 ILE A 10 5.194 -2.070 -0.747 1.00 0.00 C ATOM 133 CG2 ILE A 10 6.256 -2.587 1.490 1.00 0.00 C ATOM 134 CD1 ILE A 10 5.275 -1.411 -2.133 1.00 0.00 C ATOM 0 H ILE A 10 4.027 0.332 0.559 1.00 0.00 H new ATOM 0 HA ILE A 10 6.752 -0.026 1.718 1.00 0.00 H new ATOM 0 HB ILE A 10 7.162 -1.509 -0.214 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.331 -3.144 -0.871 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.188 -1.920 -0.356 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.351 -3.595 1.088 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.109 -2.371 2.134 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.336 -2.513 2.070 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.517 -1.844 -2.786 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.102 -0.339 -2.037 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.263 -1.582 -2.560 1.00 0.00 H new HETATM 146 N DAB A 11 6.420 2.319 0.246 1.00 0.00 N HETATM 147 CA DAB A 11 6.880 3.464 -0.591 1.00 0.00 C HETATM 148 C DAB A 11 8.289 3.942 -0.093 1.00 0.00 C HETATM 149 O DAB A 11 8.402 5.016 0.507 1.00 0.00 O HETATM 150 CB DAB A 11 5.812 4.601 -0.608 1.00 0.00 C HETATM 151 CG DAB A 11 4.520 4.331 -1.414 1.00 0.00 C HETATM 152 ND DAB A 11 3.447 3.685 -0.625 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.147 5.275 -1.812 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.761 3.698 -2.268 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.601 3.461 0.358 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.531 4.818 0.422 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.280 5.501 -1.007 1.00 0.00 H new HETATM 0 HA DAB A 11 6.994 3.147 -1.628 1.00 0.00 H new ATOM 160 N THR A 12 9.375 3.164 -0.336 1.00 0.00 N ATOM 161 CA THR A 12 10.752 3.536 0.097 1.00 0.00 C ATOM 162 C THR A 12 11.390 4.480 -0.963 1.00 0.00 C ATOM 163 O THR A 12 11.846 4.036 -2.022 1.00 0.00 O ATOM 164 CB THR A 12 11.662 2.307 0.422 1.00 0.00 C ATOM 165 OG1 THR A 12 11.602 1.325 -0.609 1.00 0.00 O ATOM 166 CG2 THR A 12 11.376 1.621 1.772 1.00 0.00 C ATOM 0 H THR A 12 9.326 2.273 -0.830 1.00 0.00 H new ATOM 0 HA THR A 12 10.667 4.068 1.044 1.00 0.00 H new ATOM 0 HB THR A 12 12.661 2.737 0.490 1.00 0.00 H new ATOM 0 HG1 THR A 12 11.652 1.765 -1.483 1.00 0.00 H new ATOM 0 HG21 THR A 12 12.058 0.781 1.905 1.00 0.00 H new ATOM 0 HG22 THR A 12 11.519 2.337 2.581 1.00 0.00 H new ATOM 0 HG23 THR A 12 10.348 1.259 1.786 1.00 0.00 H new ATOM 174 N THR A 13 11.412 5.790 -0.654 1.00 0.00 N ATOM 175 CA THR A 13 11.973 6.839 -1.555 1.00 0.00 C ATOM 176 C THR A 13 13.522 6.970 -1.410 1.00 0.00 C ATOM 177 O THR A 13 14.241 6.672 -2.368 1.00 0.00 O ATOM 178 CB THR A 13 11.209 8.194 -1.415 1.00 0.00 C ATOM 179 OG1 THR A 13 11.237 8.672 -0.072 1.00 0.00 O ATOM 180 CG2 THR A 13 9.740 8.153 -1.874 1.00 0.00 C ATOM 0 H THR A 13 11.045 6.160 0.223 1.00 0.00 H new ATOM 0 HA THR A 13 11.807 6.514 -2.582 1.00 0.00 H new ATOM 0 HB THR A 13 11.746 8.868 -2.083 1.00 0.00 H new ATOM 0 HG1 THR A 13 10.752 9.522 -0.017 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.290 9.137 -1.741 1.00 0.00 H new ATOM 0 HG22 THR A 13 9.695 7.873 -2.927 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.194 7.420 -1.280 1.00 0.00 H new ATOM 188 N ALA A 14 14.036 7.393 -0.234 1.00 0.00 N ATOM 189 CA ALA A 14 15.490 7.548 0.006 1.00 0.00 C ATOM 190 C ALA A 14 16.097 6.221 0.522 1.00 0.00 C ATOM 191 O ALA A 14 16.267 5.950 1.712 1.00 0.00 O ATOM 192 CB ALA A 14 15.702 8.729 0.972 1.00 0.00 C ATOM 193 OXT ALA A 14 16.413 5.370 -0.507 1.00 0.00 O ATOM 0 H ALA A 14 13.460 7.636 0.572 1.00 0.00 H new ATOM 0 HA ALA A 14 16.015 7.775 -0.922 1.00 0.00 H new ATOM 0 HB1 ALA A 14 16.768 8.858 1.160 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.299 9.639 0.528 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.189 8.526 1.912 1.00 0.00 H new TER 200 ALA A 14