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 180: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 150:sc= 0.0987 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -3.940 15.574 0.888 1.00 0.00 C HETATM 2 O ACE A 1 -3.969 15.251 2.077 1.00 0.00 O HETATM 3 CH3 ACE A 1 -3.014 16.688 0.411 1.00 0.00 C HETATM 0 H1 ACE A 1 -2.320 16.292 -0.330 1.00 0.00 H new HETATM 0 H2 ACE A 1 -3.606 17.486 -0.037 1.00 0.00 H new HETATM 0 H3 ACE A 1 -2.454 17.083 1.258 1.00 0.00 H new ATOM 7 N ILE A 2 -4.698 15.009 -0.062 1.00 0.00 N ATOM 8 CA ILE A 2 -5.660 13.901 0.216 1.00 0.00 C ATOM 9 C ILE A 2 -5.716 13.009 -1.060 1.00 0.00 C ATOM 10 O ILE A 2 -6.423 13.338 -2.019 1.00 0.00 O ATOM 11 CB ILE A 2 -7.037 14.414 0.797 1.00 0.00 C ATOM 12 CG1 ILE A 2 -7.947 13.293 1.383 1.00 0.00 C ATOM 13 CG2 ILE A 2 -7.855 15.417 -0.061 1.00 0.00 C ATOM 14 CD1 ILE A 2 -8.793 12.464 0.399 1.00 0.00 C ATOM 0 H ILE A 2 -4.672 15.295 -1.041 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.322 13.266 1.035 1.00 0.00 H new ATOM 0 HB ILE A 2 -6.672 15.021 1.626 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -7.312 12.604 1.941 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -8.625 13.754 2.101 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -8.774 15.680 0.464 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -7.264 16.317 -0.231 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -8.102 14.959 -1.019 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -9.373 11.725 0.951 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -9.469 13.124 -0.145 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.136 11.956 -0.307 1.00 0.00 H new ATOM 26 N TRP A 3 -4.953 11.889 -1.082 1.00 0.00 N ATOM 27 CA TRP A 3 -4.928 10.958 -2.242 1.00 0.00 C ATOM 28 C TRP A 3 -4.597 9.534 -1.709 1.00 0.00 C ATOM 29 O TRP A 3 -3.463 9.266 -1.294 1.00 0.00 O ATOM 30 CB TRP A 3 -3.917 11.443 -3.320 1.00 0.00 C ATOM 31 CG TRP A 3 -3.975 10.682 -4.652 1.00 0.00 C ATOM 32 CD1 TRP A 3 -3.144 9.604 -5.026 1.00 0.00 C ATOM 33 CD2 TRP A 3 -4.821 10.888 -5.728 1.00 0.00 C ATOM 34 NE1 TRP A 3 -3.461 9.119 -6.307 1.00 0.00 N ATOM 35 CE2 TRP A 3 -4.501 9.930 -6.725 1.00 0.00 C ATOM 36 CE3 TRP A 3 -5.848 11.842 -5.951 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -5.212 9.917 -7.949 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -6.536 11.807 -7.165 1.00 0.00 C ATOM 39 CH2 TRP A 3 -6.223 10.859 -8.148 1.00 0.00 C ATOM 0 H TRP A 3 -4.347 11.607 -0.312 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.900 10.932 -2.735 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.096 12.500 -3.515 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -2.909 11.360 -2.915 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -2.359 9.200 -4.403 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.025 8.347 -6.812 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.091 12.578 -5.199 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.977 9.192 -8.714 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -7.323 12.523 -7.350 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -6.774 10.857 -9.077 1.00 0.00 H new ATOM 50 N GLY A 4 -5.590 8.627 -1.738 1.00 0.00 N ATOM 51 CA GLY A 4 -5.401 7.227 -1.270 1.00 0.00 C ATOM 52 C GLY A 4 -4.959 6.292 -2.414 1.00 0.00 C ATOM 53 O GLY A 4 -5.779 5.930 -3.263 1.00 0.00 O ATOM 0 H GLY A 4 -6.530 8.830 -2.078 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.654 7.207 -0.476 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.333 6.859 -0.840 1.00 0.00 H new ATOM 57 N GLU A 5 -3.668 5.916 -2.416 1.00 0.00 N ATOM 58 CA GLU A 5 -3.085 5.011 -3.446 1.00 0.00 C ATOM 59 C GLU A 5 -2.413 3.822 -2.701 1.00 0.00 C ATOM 60 O GLU A 5 -1.427 4.019 -1.981 1.00 0.00 O ATOM 61 CB GLU A 5 -2.081 5.783 -4.360 1.00 0.00 C ATOM 62 CG GLU A 5 -1.876 5.226 -5.792 1.00 0.00 C ATOM 63 CD GLU A 5 -1.346 3.786 -5.922 1.00 0.00 C ATOM 64 OE1 GLU A 5 -2.139 2.865 -6.134 1.00 0.00 O ATOM 0 H GLU A 5 -2.996 6.223 -1.713 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.860 4.628 -4.110 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.420 6.816 -4.442 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.112 5.804 -3.861 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.830 5.282 -6.315 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.186 5.888 -6.315 1.00 0.00 H new ATOM 71 N SER A 6 -2.955 2.599 -2.863 1.00 0.00 N ATOM 72 CA SER A 6 -2.397 1.378 -2.212 1.00 0.00 C ATOM 73 C SER A 6 -2.379 0.204 -3.242 1.00 0.00 C ATOM 74 O SER A 6 -1.792 0.366 -4.318 1.00 0.00 O ATOM 75 CB SER A 6 -3.048 1.146 -0.816 1.00 0.00 C ATOM 76 OG SER A 6 -4.449 0.898 -0.913 1.00 0.00 O ATOM 0 H SER A 6 -3.779 2.421 -3.438 1.00 0.00 H new ATOM 0 HA SER A 6 -1.346 1.489 -1.943 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.564 0.301 -0.326 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.877 2.020 -0.187 1.00 0.00 H new ATOM 0 HG SER A 6 -4.819 0.756 -0.017 1.00 0.00 H new ATOM 82 N GLY A 7 -2.966 -0.974 -2.936 1.00 0.00 N ATOM 83 CA GLY A 7 -2.968 -2.141 -3.857 1.00 0.00 C ATOM 84 C GLY A 7 -1.675 -2.975 -3.743 1.00 0.00 C ATOM 85 O GLY A 7 -1.654 -4.032 -3.108 1.00 0.00 O ATOM 0 H GLY A 7 -3.448 -1.146 -2.054 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.827 -2.774 -3.637 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.084 -1.792 -4.883 1.00 0.00 H new ATOM 89 N LYS A 8 -0.610 -2.469 -4.383 1.00 0.00 N ATOM 90 CA LYS A 8 0.739 -3.093 -4.371 1.00 0.00 C ATOM 91 C LYS A 8 1.538 -2.624 -3.109 1.00 0.00 C ATOM 92 O LYS A 8 1.322 -1.524 -2.582 1.00 0.00 O ATOM 93 CB LYS A 8 1.435 -2.679 -5.701 1.00 0.00 C ATOM 94 CG LYS A 8 2.751 -3.423 -6.032 1.00 0.00 C ATOM 95 CD LYS A 8 3.433 -2.974 -7.341 1.00 0.00 C ATOM 96 CE LYS A 8 4.113 -1.594 -7.251 1.00 0.00 C ATOM 97 NZ LYS A 8 4.791 -1.248 -8.514 1.00 0.00 N ATOM 0 H LYS A 8 -0.652 -1.609 -4.930 1.00 0.00 H new ATOM 0 HA LYS A 8 0.684 -4.180 -4.309 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.734 -2.837 -6.521 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.644 -1.610 -5.662 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.450 -3.282 -5.207 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.543 -4.491 -6.094 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.178 -3.717 -7.624 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.689 -2.950 -8.137 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.368 -0.834 -7.015 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.836 -1.595 -6.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.239 -0.314 -8.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.518 -1.962 -8.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.095 -1.224 -9.286 1.00 0.00 H new ATOM 110 N LEU A 9 2.488 -3.460 -2.648 1.00 0.00 N ATOM 111 CA LEU A 9 3.352 -3.155 -1.462 1.00 0.00 C ATOM 112 C LEU A 9 4.189 -1.825 -1.461 1.00 0.00 C ATOM 113 O LEU A 9 4.571 -1.364 -0.382 1.00 0.00 O ATOM 114 CB LEU A 9 4.175 -4.422 -1.076 1.00 0.00 C ATOM 115 CG LEU A 9 5.230 -4.988 -2.077 1.00 0.00 C ATOM 116 CD1 LEU A 9 6.585 -4.255 -2.015 1.00 0.00 C ATOM 117 CD2 LEU A 9 5.466 -6.492 -1.831 1.00 0.00 C ATOM 0 H LEU A 9 2.688 -4.364 -3.076 1.00 0.00 H new ATOM 0 HA LEU A 9 2.646 -2.907 -0.669 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.695 -4.202 -0.143 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.464 -5.221 -0.864 1.00 0.00 H new ATOM 0 HG LEU A 9 4.810 -4.826 -3.070 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.272 -4.698 -2.736 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.440 -3.201 -2.253 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.003 -4.346 -1.012 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.205 -6.865 -2.540 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.830 -6.642 -0.815 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.530 -7.034 -1.964 1.00 0.00 H new ATOM 129 N ILE A 10 4.478 -1.230 -2.638 1.00 0.00 N ATOM 130 CA ILE A 10 5.223 0.056 -2.758 1.00 0.00 C ATOM 131 C ILE A 10 4.430 0.903 -3.803 1.00 0.00 C ATOM 132 O ILE A 10 4.677 0.794 -5.008 1.00 0.00 O ATOM 133 CB ILE A 10 6.772 -0.150 -2.975 1.00 0.00 C ATOM 134 CG1 ILE A 10 7.627 1.124 -2.709 1.00 0.00 C ATOM 135 CG2 ILE A 10 7.240 -0.877 -4.267 1.00 0.00 C ATOM 136 CD1 ILE A 10 7.654 2.208 -3.800 1.00 0.00 C ATOM 0 H ILE A 10 4.203 -1.624 -3.538 1.00 0.00 H new ATOM 0 HA ILE A 10 5.256 0.630 -1.832 1.00 0.00 H new ATOM 0 HB ILE A 10 6.971 -0.876 -2.186 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.267 1.584 -1.789 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.654 0.807 -2.526 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.328 -0.943 -4.274 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.816 -1.881 -4.294 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.905 -0.318 -5.141 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.288 3.034 -3.477 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.051 1.785 -4.723 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.642 2.574 -3.974 1.00 0.00 H new HETATM 148 N DAB A 11 3.456 1.726 -3.343 1.00 0.00 N HETATM 149 CA DAB A 11 2.621 2.568 -4.239 1.00 0.00 C HETATM 150 C DAB A 11 2.281 3.872 -3.466 1.00 0.00 C HETATM 151 O DAB A 11 1.498 3.861 -2.511 1.00 0.00 O HETATM 152 CB DAB A 11 1.351 1.786 -4.697 1.00 0.00 C HETATM 153 CG DAB A 11 0.644 2.301 -5.972 1.00 0.00 C HETATM 154 ND DAB A 11 -0.021 3.616 -5.809 1.00 0.00 N HETATM 0 HG3 DAB A 11 1.377 2.374 -6.776 1.00 0.00 H new HETATM 0 HG2 DAB A 11 -0.099 1.567 -6.284 1.00 0.00 H new HETATM 0 HB3 DAB A 11 1.632 0.745 -4.860 1.00 0.00 H new HETATM 0 HB2 DAB A 11 0.630 1.798 -3.879 1.00 0.00 H new HETATM 0 HA DAB A 11 3.155 2.827 -5.153 1.00 0.00 H new HETATM 0 H DAB A 11 3.695 2.057 -2.408 1.00 0.00 H new ATOM 162 N THR A 12 2.887 4.992 -3.894 1.00 0.00 N ATOM 163 CA THR A 12 2.676 6.329 -3.273 1.00 0.00 C ATOM 164 C THR A 12 2.817 7.429 -4.370 1.00 0.00 C ATOM 165 O THR A 12 3.785 7.442 -5.138 1.00 0.00 O ATOM 166 CB THR A 12 3.591 6.556 -2.028 1.00 0.00 C ATOM 167 OG1 THR A 12 3.228 7.777 -1.392 1.00 0.00 O ATOM 168 CG2 THR A 12 5.114 6.586 -2.269 1.00 0.00 C ATOM 0 H THR A 12 3.538 5.006 -4.679 1.00 0.00 H new ATOM 0 HA THR A 12 1.664 6.387 -2.873 1.00 0.00 H new ATOM 0 HB THR A 12 3.414 5.672 -1.416 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.800 7.921 -0.609 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.629 6.751 -1.323 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.434 5.635 -2.695 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.357 7.393 -2.960 1.00 0.00 H new ATOM 176 N THR A 13 1.845 8.359 -4.420 1.00 0.00 N ATOM 177 CA THR A 13 1.841 9.477 -5.409 1.00 0.00 C ATOM 178 C THR A 13 2.490 10.721 -4.731 1.00 0.00 C ATOM 179 O THR A 13 1.857 11.397 -3.912 1.00 0.00 O ATOM 180 CB THR A 13 0.389 9.724 -5.916 1.00 0.00 C ATOM 181 OG1 THR A 13 -0.150 8.525 -6.467 1.00 0.00 O ATOM 182 CG2 THR A 13 0.264 10.803 -7.006 1.00 0.00 C ATOM 0 H THR A 13 1.045 8.366 -3.788 1.00 0.00 H new ATOM 0 HA THR A 13 2.430 9.239 -6.295 1.00 0.00 H new ATOM 0 HB THR A 13 -0.153 10.066 -5.034 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.122 8.515 -6.341 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.781 10.906 -7.297 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.629 11.755 -6.619 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.856 10.513 -7.874 1.00 0.00 H new ATOM 190 N ALA A 14 3.759 10.999 -5.081 1.00 0.00 N ATOM 191 CA ALA A 14 4.522 12.144 -4.525 1.00 0.00 C ATOM 192 C ALA A 14 5.391 12.758 -5.642 1.00 0.00 C ATOM 193 O ALA A 14 6.361 12.193 -6.153 1.00 0.00 O ATOM 194 CB ALA A 14 5.372 11.678 -3.326 1.00 0.00 C ATOM 195 OXT ALA A 14 4.959 14.006 -6.009 1.00 0.00 O ATOM 0 H ALA A 14 4.287 10.443 -5.753 1.00 0.00 H new ATOM 0 HA ALA A 14 3.840 12.912 -4.160 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.929 12.524 -2.924 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.719 11.273 -2.553 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.070 10.907 -3.652 1.00 0.00 H new TER 202 ALA A 14