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 Single : A 6 SER OG : rot -100:sc= 0 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 180:sc= -0.0165 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -8.161 4.001 -10.623 1.00 0.00 C HETATM 2 O ACE A 1 -9.350 4.326 -10.636 1.00 0.00 O HETATM 3 CH3 ACE A 1 -7.536 3.287 -11.817 1.00 0.00 C HETATM 0 H1 ACE A 1 -6.717 3.888 -12.212 1.00 0.00 H new HETATM 0 H2 ACE A 1 -7.154 2.316 -11.501 1.00 0.00 H new HETATM 0 H3 ACE A 1 -8.289 3.146 -12.592 1.00 0.00 H new ATOM 7 N ILE A 2 -7.334 4.219 -9.593 1.00 0.00 N ATOM 8 CA ILE A 2 -7.751 4.908 -8.340 1.00 0.00 C ATOM 9 C ILE A 2 -6.542 5.794 -7.891 1.00 0.00 C ATOM 10 O ILE A 2 -5.556 5.286 -7.345 1.00 0.00 O ATOM 11 CB ILE A 2 -8.343 3.896 -7.283 1.00 0.00 C ATOM 12 CG1 ILE A 2 -9.280 4.578 -6.245 1.00 0.00 C ATOM 13 CG2 ILE A 2 -7.323 2.995 -6.542 1.00 0.00 C ATOM 14 CD1 ILE A 2 -10.682 4.899 -6.789 1.00 0.00 C ATOM 0 H ILE A 2 -6.356 3.928 -9.593 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.598 5.579 -8.484 1.00 0.00 H new ATOM 0 HB ILE A 2 -8.921 3.228 -7.921 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -9.378 3.927 -5.376 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -8.814 5.501 -5.901 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.851 2.345 -5.844 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.782 2.386 -7.266 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.617 3.619 -5.994 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -11.276 5.373 -6.007 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -10.596 5.575 -7.640 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -11.169 3.977 -7.106 1.00 0.00 H new ATOM 26 N TRP A 3 -6.610 7.122 -8.131 1.00 0.00 N ATOM 27 CA TRP A 3 -5.513 8.066 -7.773 1.00 0.00 C ATOM 28 C TRP A 3 -5.701 8.594 -6.321 1.00 0.00 C ATOM 29 O TRP A 3 -6.324 9.633 -6.076 1.00 0.00 O ATOM 30 CB TRP A 3 -5.375 9.218 -8.812 1.00 0.00 C ATOM 31 CG TRP A 3 -4.732 8.819 -10.152 1.00 0.00 C ATOM 32 CD1 TRP A 3 -3.388 9.050 -10.516 1.00 0.00 C ATOM 33 CD2 TRP A 3 -5.301 8.171 -11.235 1.00 0.00 C ATOM 34 NE1 TRP A 3 -3.103 8.566 -11.807 1.00 0.00 N ATOM 35 CE2 TRP A 3 -4.303 8.018 -12.231 1.00 0.00 C ATOM 36 CE3 TRP A 3 -6.600 7.642 -11.436 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -4.599 7.329 -13.432 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -6.871 6.971 -12.628 1.00 0.00 C ATOM 39 CH2 TRP A 3 -5.885 6.815 -13.611 1.00 0.00 C ATOM 0 H TRP A 3 -7.413 7.571 -8.572 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.571 7.519 -7.804 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.366 9.627 -9.010 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.783 10.018 -8.367 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -2.665 9.539 -9.880 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.218 8.609 -12.313 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -7.364 7.756 -10.682 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -3.845 7.203 -14.195 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -7.857 6.565 -12.796 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -6.124 6.288 -14.523 1.00 0.00 H new ATOM 50 N GLY A 4 -5.135 7.836 -5.374 1.00 0.00 N ATOM 51 CA GLY A 4 -5.188 8.169 -3.934 1.00 0.00 C ATOM 52 C GLY A 4 -4.086 7.395 -3.196 1.00 0.00 C ATOM 53 O GLY A 4 -2.927 7.816 -3.213 1.00 0.00 O ATOM 0 H GLY A 4 -4.627 6.975 -5.577 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.054 9.241 -3.791 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.165 7.913 -3.525 1.00 0.00 H new ATOM 57 N GLU A 5 -4.462 6.279 -2.550 1.00 0.00 N ATOM 58 CA GLU A 5 -3.511 5.406 -1.810 1.00 0.00 C ATOM 59 C GLU A 5 -3.861 3.947 -2.211 1.00 0.00 C ATOM 60 O GLU A 5 -4.858 3.389 -1.739 1.00 0.00 O ATOM 61 CB GLU A 5 -3.584 5.662 -0.275 1.00 0.00 C ATOM 62 CG GLU A 5 -2.377 5.174 0.568 1.00 0.00 C ATOM 63 CD GLU A 5 -2.137 3.649 0.610 1.00 0.00 C ATOM 64 OE1 GLU A 5 -2.922 2.928 1.232 1.00 0.00 O ATOM 0 H GLU A 5 -5.427 5.950 -2.521 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.475 5.620 -2.071 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.702 6.734 -0.113 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.484 5.181 0.108 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.476 5.651 0.182 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.510 5.527 1.591 1.00 0.00 H new ATOM 71 N SER A 6 -3.044 3.338 -3.093 1.00 0.00 N ATOM 72 CA SER A 6 -3.261 1.939 -3.564 1.00 0.00 C ATOM 73 C SER A 6 -1.920 1.267 -4.013 1.00 0.00 C ATOM 74 O SER A 6 -0.954 1.965 -4.350 1.00 0.00 O ATOM 75 CB SER A 6 -4.334 1.895 -4.684 1.00 0.00 C ATOM 76 OG SER A 6 -3.969 2.700 -5.801 1.00 0.00 O ATOM 0 H SER A 6 -2.223 3.787 -3.499 1.00 0.00 H new ATOM 0 HA SER A 6 -3.638 1.356 -2.723 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.476 0.865 -5.010 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.289 2.238 -4.286 1.00 0.00 H new ATOM 0 HG SER A 6 -4.444 3.556 -5.757 1.00 0.00 H new ATOM 82 N GLY A 7 -1.860 -0.087 -4.053 1.00 0.00 N ATOM 83 CA GLY A 7 -0.634 -0.827 -4.437 1.00 0.00 C ATOM 84 C GLY A 7 -0.250 -1.818 -3.319 1.00 0.00 C ATOM 85 O GLY A 7 0.094 -1.380 -2.216 1.00 0.00 O ATOM 0 H GLY A 7 -2.650 -0.690 -3.823 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.800 -1.364 -5.371 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.184 -0.128 -4.613 1.00 0.00 H new ATOM 89 N LYS A 8 -0.280 -3.140 -3.596 1.00 0.00 N ATOM 90 CA LYS A 8 0.065 -4.193 -2.592 1.00 0.00 C ATOM 91 C LYS A 8 1.527 -4.101 -2.039 1.00 0.00 C ATOM 92 O LYS A 8 1.697 -3.965 -0.824 1.00 0.00 O ATOM 93 CB LYS A 8 -0.307 -5.583 -3.185 1.00 0.00 C ATOM 94 CG LYS A 8 -0.269 -6.752 -2.175 1.00 0.00 C ATOM 95 CD LYS A 8 -0.669 -8.100 -2.805 1.00 0.00 C ATOM 96 CE LYS A 8 -0.628 -9.258 -1.792 1.00 0.00 C ATOM 97 NZ LYS A 8 -1.017 -10.531 -2.426 1.00 0.00 N ATOM 0 H LYS A 8 -0.540 -3.513 -4.509 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.530 -4.026 -1.694 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.308 -5.523 -3.612 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.376 -5.807 -4.004 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.735 -6.834 -1.759 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.940 -6.531 -1.345 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.674 -8.020 -3.220 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.002 -8.323 -3.635 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.376 -9.347 -1.377 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.299 -9.042 -0.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.981 -11.295 -1.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.984 -10.451 -2.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.361 -10.746 -3.204 1.00 0.00 H new ATOM 110 N LEU A 9 2.554 -4.167 -2.909 1.00 0.00 N ATOM 111 CA LEU A 9 3.982 -4.052 -2.492 1.00 0.00 C ATOM 112 C LEU A 9 4.365 -2.567 -2.177 1.00 0.00 C ATOM 113 O LEU A 9 4.787 -2.280 -1.054 1.00 0.00 O ATOM 114 CB LEU A 9 4.877 -4.740 -3.565 1.00 0.00 C ATOM 115 CG LEU A 9 6.401 -4.827 -3.266 1.00 0.00 C ATOM 116 CD1 LEU A 9 6.728 -5.725 -2.055 1.00 0.00 C ATOM 117 CD2 LEU A 9 7.167 -5.325 -4.506 1.00 0.00 C ATOM 0 H LEU A 9 2.429 -4.300 -3.912 1.00 0.00 H new ATOM 0 HA LEU A 9 4.151 -4.578 -1.552 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.504 -5.753 -3.718 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.747 -4.207 -4.507 1.00 0.00 H new ATOM 0 HG LEU A 9 6.723 -3.817 -3.014 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.806 -5.745 -1.898 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.239 -5.328 -1.165 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.370 -6.737 -2.245 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.232 -5.380 -4.278 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.804 -6.314 -4.785 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.008 -4.634 -5.334 1.00 0.00 H new ATOM 129 N ILE A 10 4.219 -1.651 -3.158 1.00 0.00 N ATOM 130 CA ILE A 10 4.525 -0.203 -3.001 1.00 0.00 C ATOM 131 C ILE A 10 3.167 0.575 -3.032 1.00 0.00 C ATOM 132 O ILE A 10 2.559 0.778 -4.085 1.00 0.00 O ATOM 133 CB ILE A 10 5.654 0.295 -3.987 1.00 0.00 C ATOM 134 CG1 ILE A 10 5.626 -0.148 -5.486 1.00 0.00 C ATOM 135 CG2 ILE A 10 7.056 -0.062 -3.424 1.00 0.00 C ATOM 136 CD1 ILE A 10 4.535 0.469 -6.369 1.00 0.00 C ATOM 0 H ILE A 10 3.883 -1.892 -4.090 1.00 0.00 H new ATOM 0 HA ILE A 10 4.987 0.004 -2.035 1.00 0.00 H new ATOM 0 HB ILE A 10 5.435 1.362 -4.023 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.594 0.087 -5.928 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.516 -1.232 -5.518 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.825 0.287 -4.114 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.192 0.419 -2.455 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.137 -1.143 -3.307 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.625 0.080 -7.383 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.554 0.213 -5.968 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.649 1.553 -6.384 1.00 0.00 H new HETATM 148 N DAB A 11 2.683 0.995 -1.844 1.00 0.00 N HETATM 149 CA DAB A 11 1.404 1.743 -1.680 1.00 0.00 C HETATM 150 C DAB A 11 1.684 3.261 -1.855 1.00 0.00 C HETATM 151 O DAB A 11 2.050 3.969 -0.911 1.00 0.00 O HETATM 152 CB DAB A 11 0.748 1.388 -0.311 1.00 0.00 C HETATM 153 CG DAB A 11 -0.755 1.726 -0.138 1.00 0.00 C HETATM 154 ND DAB A 11 -1.061 3.175 -0.044 1.00 0.00 N HETATM 0 HG3 DAB A 11 -1.306 1.307 -0.980 1.00 0.00 H new HETATM 0 HG2 DAB A 11 -1.123 1.232 0.762 1.00 0.00 H new HETATM 0 HD1 DAB A 11 -0.307 3.860 -0.094 1.00 0.00 H new HETATM 0 HB3 DAB A 11 0.876 0.319 -0.142 1.00 0.00 H new HETATM 0 HB2 DAB A 11 1.303 1.903 0.473 1.00 0.00 H new HETATM 0 HA DAB A 11 0.683 1.454 -2.445 1.00 0.00 H new ATOM 162 N THR A 12 1.500 3.723 -3.097 1.00 0.00 N ATOM 163 CA THR A 12 1.723 5.141 -3.492 1.00 0.00 C ATOM 164 C THR A 12 0.409 5.667 -4.145 1.00 0.00 C ATOM 165 O THR A 12 -0.424 6.219 -3.422 1.00 0.00 O ATOM 166 CB THR A 12 3.049 5.285 -4.311 1.00 0.00 C ATOM 167 OG1 THR A 12 4.148 4.753 -3.577 1.00 0.00 O ATOM 168 CG2 THR A 12 3.417 6.739 -4.654 1.00 0.00 C ATOM 0 H THR A 12 1.191 3.131 -3.868 1.00 0.00 H new ATOM 0 HA THR A 12 1.906 5.798 -2.642 1.00 0.00 H new ATOM 0 HB THR A 12 2.863 4.741 -5.237 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.969 4.849 -4.103 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.347 6.755 -5.222 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.621 7.185 -5.250 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.544 7.309 -3.734 1.00 0.00 H new ATOM 176 N THR A 13 0.210 5.508 -5.471 1.00 0.00 N ATOM 177 CA THR A 13 -1.007 5.991 -6.187 1.00 0.00 C ATOM 178 C THR A 13 -1.134 5.249 -7.555 1.00 0.00 C ATOM 179 O THR A 13 -0.157 5.159 -8.309 1.00 0.00 O ATOM 180 CB THR A 13 -1.025 7.552 -6.331 1.00 0.00 C ATOM 181 OG1 THR A 13 -2.298 7.978 -6.794 1.00 0.00 O ATOM 182 CG2 THR A 13 0.039 8.193 -7.244 1.00 0.00 C ATOM 0 H THR A 13 0.883 5.043 -6.081 1.00 0.00 H new ATOM 0 HA THR A 13 -1.888 5.751 -5.592 1.00 0.00 H new ATOM 0 HB THR A 13 -0.787 7.893 -5.323 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.305 8.954 -6.881 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.091 9.275 -7.250 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.034 7.949 -6.871 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.072 7.808 -8.258 1.00 0.00 H new ATOM 190 N ALA A 14 -2.337 4.733 -7.883 1.00 0.00 N ATOM 191 CA ALA A 14 -2.582 4.017 -9.162 1.00 0.00 C ATOM 192 C ALA A 14 -3.208 4.981 -10.194 1.00 0.00 C ATOM 193 O ALA A 14 -4.418 5.151 -10.345 1.00 0.00 O ATOM 194 CB ALA A 14 -3.456 2.774 -8.910 1.00 0.00 C ATOM 195 OXT ALA A 14 -2.253 5.640 -10.922 1.00 0.00 O ATOM 0 H ALA A 14 -3.158 4.797 -7.281 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.637 3.668 -9.579 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.631 2.255 -9.852 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.946 2.105 -8.217 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.410 3.081 -8.482 1.00 0.00 H new TER 202 ALA A 14