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 HD1 : 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 Single : A 6 SER OG : rot 44:sc= 0.158 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 48:sc= 0.118 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 2.741 13.613 0.833 1.00 0.00 C HETATM 2 O ACE A 1 2.691 13.295 2.023 1.00 0.00 O HETATM 3 CH3 ACE A 1 4.060 14.059 0.210 1.00 0.00 C HETATM 0 H1 ACE A 1 4.321 13.388 -0.608 1.00 0.00 H new HETATM 0 H2 ACE A 1 3.957 15.074 -0.173 1.00 0.00 H new HETATM 0 H3 ACE A 1 4.846 14.034 0.965 1.00 0.00 H new ATOM 7 N ILE A 2 1.690 13.616 0.005 1.00 0.00 N ATOM 8 CA ILE A 2 0.313 13.201 0.425 1.00 0.00 C ATOM 9 C ILE A 2 -0.280 12.552 -0.868 1.00 0.00 C ATOM 10 O ILE A 2 -0.568 13.256 -1.843 1.00 0.00 O ATOM 11 CB ILE A 2 -0.575 14.356 1.059 1.00 0.00 C ATOM 12 CG1 ILE A 2 -0.198 14.818 2.511 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.103 14.065 1.044 1.00 0.00 C ATOM 14 CD1 ILE A 2 -0.226 13.750 3.622 1.00 0.00 C ATOM 0 H ILE A 2 1.751 13.901 -0.972 1.00 0.00 H new ATOM 0 HA ILE A 2 0.336 12.504 1.263 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.334 15.173 0.379 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.804 15.246 2.479 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.878 15.620 2.797 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.637 14.902 1.494 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.438 13.932 0.015 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.306 13.157 1.612 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.055 14.205 4.572 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.230 13.334 3.702 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.478 12.954 3.379 1.00 0.00 H new ATOM 26 N TRP A 3 -0.461 11.214 -0.872 1.00 0.00 N ATOM 27 CA TRP A 3 -1.014 10.478 -2.041 1.00 0.00 C ATOM 28 C TRP A 3 -1.701 9.184 -1.514 1.00 0.00 C ATOM 29 O TRP A 3 -1.021 8.256 -1.058 1.00 0.00 O ATOM 30 CB TRP A 3 0.113 10.180 -3.070 1.00 0.00 C ATOM 31 CG TRP A 3 -0.365 9.674 -4.435 1.00 0.00 C ATOM 32 CD1 TRP A 3 -0.431 8.327 -4.841 1.00 0.00 C ATOM 33 CD2 TRP A 3 -0.812 10.410 -5.518 1.00 0.00 C ATOM 34 NE1 TRP A 3 -0.910 8.199 -6.158 1.00 0.00 N ATOM 35 CE2 TRP A 3 -1.147 9.504 -6.555 1.00 0.00 C ATOM 36 CE3 TRP A 3 -0.959 11.808 -5.709 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -1.639 9.989 -7.789 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -1.442 12.263 -6.936 1.00 0.00 C ATOM 39 CH2 TRP A 3 -1.780 11.368 -7.960 1.00 0.00 C ATOM 0 H TRP A 3 -0.233 10.615 -0.078 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.758 11.078 -2.566 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.694 11.090 -3.221 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.787 9.438 -2.641 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.148 7.493 -4.217 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.050 7.343 -6.695 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.703 12.503 -4.923 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.901 9.306 -8.584 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.558 13.324 -7.100 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.156 11.751 -8.897 1.00 0.00 H new ATOM 50 N GLY A 4 -3.043 9.124 -1.592 1.00 0.00 N ATOM 51 CA GLY A 4 -3.814 7.938 -1.127 1.00 0.00 C ATOM 52 C GLY A 4 -4.014 6.881 -2.233 1.00 0.00 C ATOM 53 O GLY A 4 -4.999 6.937 -2.973 1.00 0.00 O ATOM 0 H GLY A 4 -3.621 9.875 -1.969 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.295 7.481 -0.284 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.788 8.264 -0.763 1.00 0.00 H new ATOM 57 N GLU A 5 -3.072 5.925 -2.324 1.00 0.00 N ATOM 58 CA GLU A 5 -3.108 4.834 -3.336 1.00 0.00 C ATOM 59 C GLU A 5 -2.411 3.599 -2.690 1.00 0.00 C ATOM 60 O GLU A 5 -1.195 3.622 -2.469 1.00 0.00 O ATOM 61 CB GLU A 5 -2.428 5.325 -4.651 1.00 0.00 C ATOM 62 CG GLU A 5 -2.671 4.510 -5.945 1.00 0.00 C ATOM 63 CD GLU A 5 -1.970 3.144 -6.026 1.00 0.00 C ATOM 64 OE1 GLU A 5 -2.599 2.116 -5.764 1.00 0.00 O ATOM 0 H GLU A 5 -2.263 5.880 -1.704 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.122 4.549 -3.617 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.756 6.348 -4.834 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.353 5.362 -4.477 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.744 4.352 -6.054 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.349 5.112 -6.795 1.00 0.00 H new ATOM 71 N SER A 6 -3.178 2.536 -2.375 1.00 0.00 N ATOM 72 CA SER A 6 -2.619 1.293 -1.752 1.00 0.00 C ATOM 73 C SER A 6 -2.848 0.073 -2.706 1.00 0.00 C ATOM 74 O SER A 6 -3.844 -0.642 -2.548 1.00 0.00 O ATOM 75 CB SER A 6 -3.170 1.075 -0.313 1.00 0.00 C ATOM 76 OG SER A 6 -4.594 1.020 -0.272 1.00 0.00 O ATOM 0 H SER A 6 -4.185 2.501 -2.536 1.00 0.00 H new ATOM 0 HA SER A 6 -1.542 1.404 -1.628 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.763 0.148 0.091 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.823 1.883 0.331 1.00 0.00 H new ATOM 0 HG SER A 6 -4.921 0.467 -1.012 1.00 0.00 H new ATOM 82 N GLY A 7 -1.953 -0.187 -3.696 1.00 0.00 N ATOM 83 CA GLY A 7 -2.113 -1.329 -4.629 1.00 0.00 C ATOM 84 C GLY A 7 -1.552 -2.650 -4.068 1.00 0.00 C ATOM 85 O GLY A 7 -2.280 -3.377 -3.387 1.00 0.00 O ATOM 0 H GLY A 7 -1.120 0.376 -3.866 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.171 -1.458 -4.858 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.610 -1.097 -5.568 1.00 0.00 H new ATOM 89 N LYS A 8 -0.273 -2.947 -4.360 1.00 0.00 N ATOM 90 CA LYS A 8 0.401 -4.186 -3.880 1.00 0.00 C ATOM 91 C LYS A 8 1.256 -3.862 -2.615 1.00 0.00 C ATOM 92 O LYS A 8 0.782 -4.116 -1.504 1.00 0.00 O ATOM 93 CB LYS A 8 1.132 -4.865 -5.075 1.00 0.00 C ATOM 94 CG LYS A 8 1.645 -6.295 -4.780 1.00 0.00 C ATOM 95 CD LYS A 8 2.461 -6.941 -5.924 1.00 0.00 C ATOM 96 CE LYS A 8 1.700 -7.280 -7.222 1.00 0.00 C ATOM 97 NZ LYS A 8 0.705 -8.357 -7.047 1.00 0.00 N ATOM 0 H LYS A 8 0.325 -2.347 -4.929 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.305 -4.940 -3.531 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.452 -4.904 -5.926 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.977 -4.242 -5.370 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.264 -6.266 -3.883 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.790 -6.934 -4.557 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.280 -6.268 -6.178 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.909 -7.859 -5.544 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.196 -6.384 -7.585 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.416 -7.576 -7.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.227 -8.539 -7.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.184 -9.223 -6.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.002 -8.068 -6.337 1.00 0.00 H new ATOM 110 N LEU A 9 2.479 -3.312 -2.773 1.00 0.00 N ATOM 111 CA LEU A 9 3.377 -2.955 -1.634 1.00 0.00 C ATOM 112 C LEU A 9 3.636 -1.421 -1.668 1.00 0.00 C ATOM 113 O LEU A 9 3.098 -0.688 -0.833 1.00 0.00 O ATOM 114 CB LEU A 9 4.702 -3.787 -1.595 1.00 0.00 C ATOM 115 CG LEU A 9 4.615 -5.329 -1.707 1.00 0.00 C ATOM 116 CD1 LEU A 9 6.020 -5.958 -1.784 1.00 0.00 C ATOM 117 CD2 LEU A 9 3.809 -5.986 -0.568 1.00 0.00 C ATOM 0 H LEU A 9 2.878 -3.100 -3.687 1.00 0.00 H new ATOM 0 HA LEU A 9 2.873 -3.218 -0.704 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.339 -3.432 -2.405 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.213 -3.552 -0.661 1.00 0.00 H new ATOM 0 HG LEU A 9 4.074 -5.526 -2.632 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.930 -7.041 -1.862 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.543 -5.573 -2.659 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.582 -5.705 -0.885 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.790 -7.066 -0.712 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.277 -5.755 0.389 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.789 -5.601 -0.575 1.00 0.00 H new ATOM 129 N ILE A 10 4.446 -0.952 -2.640 1.00 0.00 N ATOM 130 CA ILE A 10 4.799 0.484 -2.814 1.00 0.00 C ATOM 131 C ILE A 10 4.056 1.001 -4.085 1.00 0.00 C ATOM 132 O ILE A 10 4.344 0.567 -5.206 1.00 0.00 O ATOM 133 CB ILE A 10 6.359 0.711 -2.806 1.00 0.00 C ATOM 134 CG1 ILE A 10 7.192 -0.009 -3.918 1.00 0.00 C ATOM 135 CG2 ILE A 10 6.969 0.432 -1.408 1.00 0.00 C ATOM 136 CD1 ILE A 10 7.573 0.893 -5.103 1.00 0.00 C ATOM 0 H ILE A 10 4.880 -1.559 -3.335 1.00 0.00 H new ATOM 0 HA ILE A 10 4.461 1.082 -1.967 1.00 0.00 H new ATOM 0 HB ILE A 10 6.445 1.768 -3.057 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.103 -0.409 -3.472 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.621 -0.859 -4.292 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.046 0.599 -1.441 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.520 1.102 -0.675 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.770 -0.601 -1.124 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.148 0.317 -5.828 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.668 1.273 -5.577 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.173 1.730 -4.745 1.00 0.00 H new HETATM 148 N DAB A 11 3.067 1.898 -3.901 1.00 0.00 N HETATM 149 CA DAB A 11 2.276 2.477 -5.020 1.00 0.00 C HETATM 150 C DAB A 11 2.058 3.980 -4.689 1.00 0.00 C HETATM 151 O DAB A 11 1.136 4.333 -3.948 1.00 0.00 O HETATM 152 CB DAB A 11 0.970 1.646 -5.205 1.00 0.00 C HETATM 153 CG DAB A 11 0.140 1.925 -6.481 1.00 0.00 C HETATM 154 ND DAB A 11 -0.681 3.155 -6.396 1.00 0.00 N HETATM 0 HG3 DAB A 11 0.815 2.007 -7.333 1.00 0.00 H new HETATM 0 HG2 DAB A 11 -0.514 1.074 -6.673 1.00 0.00 H new HETATM 0 HB3 DAB A 11 1.236 0.589 -5.197 1.00 0.00 H new HETATM 0 HB2 DAB A 11 0.331 1.820 -4.339 1.00 0.00 H new HETATM 0 HA DAB A 11 2.784 2.426 -5.983 1.00 0.00 H new HETATM 0 H DAB A 11 3.351 2.488 -3.119 1.00 0.00 H new ATOM 162 N THR A 12 2.922 4.862 -5.228 1.00 0.00 N ATOM 163 CA THR A 12 2.831 6.330 -4.986 1.00 0.00 C ATOM 164 C THR A 12 3.401 7.125 -6.198 1.00 0.00 C ATOM 165 O THR A 12 4.540 6.905 -6.624 1.00 0.00 O ATOM 166 CB THR A 12 3.436 6.757 -3.611 1.00 0.00 C ATOM 167 OG1 THR A 12 3.148 8.131 -3.372 1.00 0.00 O ATOM 168 CG2 THR A 12 4.949 6.546 -3.416 1.00 0.00 C ATOM 0 H THR A 12 3.695 4.591 -5.836 1.00 0.00 H new ATOM 0 HA THR A 12 1.775 6.591 -4.908 1.00 0.00 H new ATOM 0 HB THR A 12 2.959 6.083 -2.899 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.526 8.399 -2.508 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.238 6.883 -2.421 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.186 5.487 -3.523 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.496 7.118 -4.166 1.00 0.00 H new ATOM 176 N THR A 13 2.589 8.052 -6.739 1.00 0.00 N ATOM 177 CA THR A 13 2.979 8.919 -7.890 1.00 0.00 C ATOM 178 C THR A 13 2.509 10.375 -7.576 1.00 0.00 C ATOM 179 O THR A 13 1.519 10.860 -8.131 1.00 0.00 O ATOM 180 CB THR A 13 2.450 8.377 -9.258 1.00 0.00 C ATOM 181 OG1 THR A 13 1.041 8.169 -9.223 1.00 0.00 O ATOM 182 CG2 THR A 13 3.116 7.075 -9.737 1.00 0.00 C ATOM 0 H THR A 13 1.644 8.229 -6.399 1.00 0.00 H new ATOM 0 HA THR A 13 4.063 8.913 -8.007 1.00 0.00 H new ATOM 0 HB THR A 13 2.714 9.159 -9.970 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.603 8.962 -8.849 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.685 6.776 -10.693 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.187 7.237 -9.857 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.948 6.288 -9.001 1.00 0.00 H new ATOM 190 N ALA A 14 3.244 11.078 -6.690 1.00 0.00 N ATOM 191 CA ALA A 14 2.914 12.468 -6.287 1.00 0.00 C ATOM 192 C ALA A 14 3.620 13.492 -7.203 1.00 0.00 C ATOM 193 O ALA A 14 4.837 13.682 -7.219 1.00 0.00 O ATOM 194 CB ALA A 14 3.296 12.656 -4.808 1.00 0.00 C ATOM 195 OXT ALA A 14 2.735 14.163 -8.005 1.00 0.00 O ATOM 0 H ALA A 14 4.077 10.705 -6.235 1.00 0.00 H new ATOM 0 HA ALA A 14 1.844 12.643 -6.398 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.059 13.674 -4.498 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.736 11.950 -4.195 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.364 12.478 -4.683 1.00 0.00 H new TER 202 ALA A 14