USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=4 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+ -160:sc= 0.0214 (180deg=-0.558) USER MOD Single : A 12 THR OG1 : rot -29:sc= 0.138 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 3.735 3.745 6.488 1.00 0.00 C HETATM 2 O ACE A 1 3.716 2.705 5.826 1.00 0.00 O HETATM 3 CH3 ACE A 1 4.449 3.789 7.833 1.00 0.00 C HETATM 0 H1 ACE A 1 5.240 4.539 7.801 1.00 0.00 H new HETATM 0 H2 ACE A 1 3.735 4.048 8.615 1.00 0.00 H new HETATM 0 H3 ACE A 1 4.883 2.812 8.046 1.00 0.00 H new ATOM 7 N ILE A 2 3.157 4.894 6.106 1.00 0.00 N ATOM 8 CA ILE A 2 2.412 5.069 4.830 1.00 0.00 C ATOM 9 C ILE A 2 3.090 6.165 3.962 1.00 0.00 C ATOM 10 O ILE A 2 3.392 7.263 4.447 1.00 0.00 O ATOM 11 CB ILE A 2 0.871 5.255 5.070 1.00 0.00 C ATOM 12 CG1 ILE A 2 0.058 5.122 3.748 1.00 0.00 C ATOM 13 CG2 ILE A 2 0.503 6.555 5.837 1.00 0.00 C ATOM 14 CD1 ILE A 2 -1.459 4.935 3.910 1.00 0.00 C ATOM 0 H ILE A 2 3.189 5.741 6.673 1.00 0.00 H new ATOM 0 HA ILE A 2 2.469 4.152 4.243 1.00 0.00 H new ATOM 0 HB ILE A 2 0.583 4.435 5.728 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.233 6.013 3.145 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.451 4.275 3.186 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.578 6.610 5.963 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.982 6.548 6.816 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.847 7.421 5.271 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.923 4.854 2.927 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.655 4.027 4.480 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.877 5.792 4.439 1.00 0.00 H new ATOM 26 N TRP A 3 3.306 5.855 2.667 1.00 0.00 N ATOM 27 CA TRP A 3 3.976 6.791 1.720 1.00 0.00 C ATOM 28 C TRP A 3 3.223 6.808 0.357 1.00 0.00 C ATOM 29 O TRP A 3 3.717 6.328 -0.671 1.00 0.00 O ATOM 30 CB TRP A 3 5.482 6.420 1.567 1.00 0.00 C ATOM 31 CG TRP A 3 6.303 6.223 2.852 1.00 0.00 C ATOM 32 CD1 TRP A 3 6.744 7.227 3.727 1.00 0.00 C ATOM 33 CD2 TRP A 3 6.590 5.032 3.487 1.00 0.00 C ATOM 34 NE1 TRP A 3 7.392 6.694 4.859 1.00 0.00 N ATOM 35 CE2 TRP A 3 7.273 5.324 4.694 1.00 0.00 C ATOM 36 CE3 TRP A 3 6.162 3.713 3.206 1.00 0.00 C ATOM 37 CZ2 TRP A 3 7.591 4.281 5.598 1.00 0.00 C ATOM 38 CZ3 TRP A 3 6.498 2.700 4.105 1.00 0.00 C ATOM 39 CH2 TRP A 3 7.211 2.977 5.277 1.00 0.00 C ATOM 0 H TRP A 3 3.030 4.968 2.247 1.00 0.00 H new ATOM 0 HA TRP A 3 3.937 7.804 2.121 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.544 5.500 0.985 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.962 7.202 0.979 1.00 0.00 H new ATOM 0 HD1 TRP A 3 6.603 8.284 3.553 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.843 7.199 5.622 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.589 3.495 2.317 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.117 4.491 6.518 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.202 1.683 3.892 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.471 2.168 5.944 1.00 0.00 H new ATOM 50 N GLY A 4 2.004 7.374 0.370 1.00 0.00 N ATOM 51 CA GLY A 4 1.156 7.483 -0.847 1.00 0.00 C ATOM 52 C GLY A 4 0.099 6.374 -1.001 1.00 0.00 C ATOM 53 O GLY A 4 -1.088 6.617 -0.774 1.00 0.00 O ATOM 0 H GLY A 4 1.576 7.766 1.209 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.650 8.448 -0.834 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.802 7.473 -1.725 1.00 0.00 H new ATOM 57 N ASP A 5 0.542 5.165 -1.397 1.00 0.00 N ATOM 58 CA ASP A 5 -0.359 3.998 -1.613 1.00 0.00 C ATOM 59 C ASP A 5 -0.952 3.411 -0.291 1.00 0.00 C ATOM 60 O ASP A 5 -0.215 3.058 0.635 1.00 0.00 O ATOM 61 CB ASP A 5 0.319 2.944 -2.539 1.00 0.00 C ATOM 62 CG ASP A 5 1.536 2.130 -2.038 1.00 0.00 C ATOM 63 OD1 ASP A 5 1.391 0.942 -1.741 1.00 0.00 O ATOM 0 H ASP A 5 1.525 4.962 -1.577 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.241 4.357 -2.143 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -0.450 2.228 -2.830 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.630 3.464 -3.445 1.00 0.00 H new ATOM 68 N SER A 6 -2.298 3.330 -0.234 1.00 0.00 N ATOM 69 CA SER A 6 -3.051 2.814 0.930 1.00 0.00 C ATOM 70 C SER A 6 -3.434 1.325 0.698 1.00 0.00 C ATOM 71 O SER A 6 -4.447 0.996 0.072 1.00 0.00 O ATOM 72 CB SER A 6 -4.267 3.724 1.225 1.00 0.00 C ATOM 73 OG SER A 6 -4.897 3.331 2.440 1.00 0.00 O ATOM 0 H SER A 6 -2.900 3.624 -1.003 1.00 0.00 H new ATOM 0 HA SER A 6 -2.425 2.839 1.822 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.944 4.763 1.295 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.980 3.667 0.403 1.00 0.00 H new ATOM 0 HG SER A 6 -5.664 3.916 2.615 1.00 0.00 H new ATOM 79 N GLY A 7 -2.576 0.447 1.222 1.00 0.00 N ATOM 80 CA GLY A 7 -2.736 -1.020 1.108 1.00 0.00 C ATOM 81 C GLY A 7 -1.391 -1.677 1.449 1.00 0.00 C ATOM 82 O GLY A 7 -1.196 -2.159 2.567 1.00 0.00 O ATOM 0 H GLY A 7 -1.744 0.726 1.742 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.514 -1.371 1.786 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.047 -1.291 0.099 1.00 0.00 H new ATOM 86 N LYS A 8 -0.465 -1.673 0.471 1.00 0.00 N ATOM 87 CA LYS A 8 0.901 -2.217 0.631 1.00 0.00 C ATOM 88 C LYS A 8 1.753 -1.151 1.386 1.00 0.00 C ATOM 89 O LYS A 8 2.075 -0.098 0.825 1.00 0.00 O ATOM 90 CB LYS A 8 1.441 -2.553 -0.786 1.00 0.00 C ATOM 91 CG LYS A 8 2.855 -3.177 -0.817 1.00 0.00 C ATOM 92 CD LYS A 8 3.433 -3.433 -2.229 1.00 0.00 C ATOM 93 CE LYS A 8 4.111 -2.230 -2.924 1.00 0.00 C ATOM 94 NZ LYS A 8 3.159 -1.232 -3.456 1.00 0.00 N ATOM 0 H LYS A 8 -0.643 -1.291 -0.458 1.00 0.00 H new ATOM 0 HA LYS A 8 0.934 -3.134 1.220 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.747 -3.240 -1.269 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.451 -1.639 -1.380 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.536 -2.520 -0.277 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.829 -4.123 -0.276 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.161 -4.241 -2.159 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.625 -3.787 -2.870 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.777 -1.740 -2.213 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.732 -2.597 -3.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.631 -0.653 -4.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.345 -1.721 -3.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.830 -0.619 -2.683 1.00 0.00 H new ATOM 108 N LEU A 9 2.128 -1.433 2.649 1.00 0.00 N ATOM 109 CA LEU A 9 2.921 -0.476 3.477 1.00 0.00 C ATOM 110 C LEU A 9 4.469 -0.609 3.288 1.00 0.00 C ATOM 111 O LEU A 9 5.222 -0.886 4.226 1.00 0.00 O ATOM 112 CB LEU A 9 2.456 -0.559 4.963 1.00 0.00 C ATOM 113 CG LEU A 9 0.968 -0.219 5.284 1.00 0.00 C ATOM 114 CD1 LEU A 9 0.675 -0.457 6.776 1.00 0.00 C ATOM 115 CD2 LEU A 9 0.563 1.219 4.897 1.00 0.00 C ATOM 0 H LEU A 9 1.901 -2.307 3.124 1.00 0.00 H new ATOM 0 HA LEU A 9 2.714 0.532 3.118 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.652 -1.571 5.318 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.086 0.111 5.548 1.00 0.00 H new ATOM 0 HG LEU A 9 0.367 -0.889 4.669 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.367 -0.216 6.985 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.861 -1.503 7.021 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.323 0.178 7.380 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.485 1.382 5.150 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.183 1.931 5.442 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.704 1.361 3.826 1.00 0.00 H new ATOM 127 N ILE A 10 4.925 -0.376 2.042 1.00 0.00 N ATOM 128 CA ILE A 10 6.357 -0.408 1.638 1.00 0.00 C ATOM 129 C ILE A 10 6.405 0.378 0.289 1.00 0.00 C ATOM 130 O ILE A 10 6.401 -0.206 -0.799 1.00 0.00 O ATOM 131 CB ILE A 10 7.032 -1.831 1.687 1.00 0.00 C ATOM 132 CG1 ILE A 10 8.587 -1.812 1.612 1.00 0.00 C ATOM 133 CG2 ILE A 10 6.418 -2.925 0.781 1.00 0.00 C ATOM 134 CD1 ILE A 10 9.240 -1.419 0.276 1.00 0.00 C ATOM 0 H ILE A 10 4.300 -0.155 1.267 1.00 0.00 H new ATOM 0 HA ILE A 10 7.007 0.081 2.363 1.00 0.00 H new ATOM 0 HB ILE A 10 6.768 -2.147 2.696 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.950 -1.125 2.376 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.947 -2.805 1.880 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.972 -3.855 0.907 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.376 -3.083 1.057 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.473 -2.608 -0.260 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.325 -1.451 0.378 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.928 -2.117 -0.501 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.931 -0.410 0.003 1.00 0.00 H new HETATM 146 N DAB A 11 6.409 1.724 0.377 1.00 0.00 N HETATM 147 CA DAB A 11 6.458 2.635 -0.807 1.00 0.00 C HETATM 148 C DAB A 11 7.454 3.828 -0.563 1.00 0.00 C HETATM 149 O DAB A 11 7.150 4.977 -0.900 1.00 0.00 O HETATM 150 CB DAB A 11 5.018 3.140 -1.147 1.00 0.00 C HETATM 151 CG DAB A 11 3.974 2.092 -1.597 1.00 0.00 C HETATM 152 ND DAB A 11 2.719 2.761 -2.001 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.368 1.510 -2.430 1.00 0.00 H new HETATM 0 HG2 DAB A 11 3.776 1.393 -0.784 1.00 0.00 H new HETATM 0 HD1 DAB A 11 2.645 3.777 -1.955 1.00 0.00 H new HETATM 0 HB3 DAB A 11 4.625 3.648 -0.266 1.00 0.00 H new HETATM 0 HB2 DAB A 11 5.103 3.888 -1.935 1.00 0.00 H new HETATM 0 HA DAB A 11 6.835 2.080 -1.666 1.00 0.00 H new HETATM 0 H DAB A 11 6.981 1.923 1.198 1.00 0.00 H new ATOM 160 N THR A 12 8.674 3.568 -0.035 1.00 0.00 N ATOM 161 CA THR A 12 9.682 4.624 0.258 1.00 0.00 C ATOM 162 C THR A 12 10.513 4.916 -1.027 1.00 0.00 C ATOM 163 O THR A 12 11.384 4.128 -1.412 1.00 0.00 O ATOM 164 CB THR A 12 10.558 4.259 1.499 1.00 0.00 C ATOM 165 OG1 THR A 12 9.732 3.908 2.608 1.00 0.00 O ATOM 166 CG2 THR A 12 11.456 5.412 1.981 1.00 0.00 C ATOM 0 H THR A 12 8.989 2.627 0.200 1.00 0.00 H new ATOM 0 HA THR A 12 9.172 5.547 0.536 1.00 0.00 H new ATOM 0 HB THR A 12 11.183 3.431 1.166 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.881 4.390 2.547 1.00 0.00 H new ATOM 0 HG21 THR A 12 12.035 5.086 2.845 1.00 0.00 H new ATOM 0 HG22 THR A 12 12.134 5.704 1.179 1.00 0.00 H new ATOM 0 HG23 THR A 12 10.836 6.264 2.260 1.00 0.00 H new ATOM 174 N THR A 13 10.217 6.055 -1.680 1.00 0.00 N ATOM 175 CA THR A 13 10.906 6.487 -2.928 1.00 0.00 C ATOM 176 C THR A 13 10.954 8.044 -2.973 1.00 0.00 C ATOM 177 O THR A 13 9.928 8.719 -2.825 1.00 0.00 O ATOM 178 CB THR A 13 10.276 5.833 -4.199 1.00 0.00 C ATOM 179 OG1 THR A 13 11.058 6.170 -5.339 1.00 0.00 O ATOM 180 CG2 THR A 13 8.806 6.173 -4.516 1.00 0.00 C ATOM 0 H THR A 13 9.497 6.706 -1.365 1.00 0.00 H new ATOM 0 HA THR A 13 11.936 6.129 -2.922 1.00 0.00 H new ATOM 0 HB THR A 13 10.277 4.769 -3.964 1.00 0.00 H new ATOM 0 HG1 THR A 13 10.666 5.759 -6.138 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.499 5.652 -5.423 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.173 5.860 -3.686 1.00 0.00 H new ATOM 0 HG23 THR A 13 8.705 7.248 -4.664 1.00 0.00 H new ATOM 188 N ALA A 14 12.156 8.608 -3.203 1.00 0.00 N ATOM 189 CA ALA A 14 12.360 10.076 -3.274 1.00 0.00 C ATOM 190 C ALA A 14 12.125 10.590 -4.714 1.00 0.00 C ATOM 191 O ALA A 14 13.016 10.754 -5.549 1.00 0.00 O ATOM 192 CB ALA A 14 13.767 10.399 -2.737 1.00 0.00 C ATOM 193 OXT ALA A 14 10.796 10.830 -4.961 1.00 0.00 O ATOM 0 H ALA A 14 13.009 8.067 -3.344 1.00 0.00 H new ATOM 0 HA ALA A 14 11.633 10.597 -2.651 1.00 0.00 H new ATOM 0 HB1 ALA A 14 13.935 11.475 -2.781 1.00 0.00 H new ATOM 0 HB2 ALA A 14 13.848 10.061 -1.704 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.514 9.889 -3.345 1.00 0.00 H new TER 200 ALA A 14