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 5 DAB HD2 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB HD1 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB H2 : A 5 DAB N : A 4 GLY 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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -6.383 3.989 -1.818 1.00 0.00 C HETATM 2 O ACE A 1 -5.753 4.737 -2.568 1.00 0.00 O HETATM 3 CH3 ACE A 1 -7.804 4.341 -1.389 1.00 0.00 C HETATM 0 H1 ACE A 1 -8.487 3.557 -1.714 1.00 0.00 H new HETATM 0 H2 ACE A 1 -7.845 4.430 -0.303 1.00 0.00 H new HETATM 0 H3 ACE A 1 -8.097 5.288 -1.842 1.00 0.00 H new ATOM 7 N ILE A 2 -5.904 2.835 -1.332 1.00 0.00 N ATOM 8 CA ILE A 2 -4.534 2.326 -1.647 1.00 0.00 C ATOM 9 C ILE A 2 -4.684 1.406 -2.896 1.00 0.00 C ATOM 10 O ILE A 2 -5.149 0.267 -2.783 1.00 0.00 O ATOM 11 CB ILE A 2 -3.855 1.589 -0.434 1.00 0.00 C ATOM 12 CG1 ILE A 2 -3.946 2.303 0.949 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.388 1.186 -0.745 1.00 0.00 C ATOM 14 CD1 ILE A 2 -3.265 3.677 1.076 1.00 0.00 C ATOM 0 H ILE A 2 -6.438 2.223 -0.715 1.00 0.00 H new ATOM 0 HA ILE A 2 -3.861 3.158 -1.856 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.466 0.693 -0.321 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.000 2.424 1.198 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.515 1.641 1.700 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.958 0.680 0.120 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.369 0.515 -1.604 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.805 2.079 -0.969 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.405 4.060 2.087 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.199 3.575 0.870 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.708 4.370 0.361 1.00 0.00 H new ATOM 26 N TRP A 3 -4.282 1.908 -4.074 1.00 0.00 N ATOM 27 CA TRP A 3 -4.381 1.144 -5.350 1.00 0.00 C ATOM 28 C TRP A 3 -2.948 0.745 -5.789 1.00 0.00 C ATOM 29 O TRP A 3 -2.246 1.514 -6.456 1.00 0.00 O ATOM 30 CB TRP A 3 -5.170 1.956 -6.416 1.00 0.00 C ATOM 31 CG TRP A 3 -6.651 2.189 -6.067 1.00 0.00 C ATOM 32 CD1 TRP A 3 -7.192 3.375 -5.525 1.00 0.00 C ATOM 33 CD2 TRP A 3 -7.699 1.285 -6.101 1.00 0.00 C ATOM 34 NE1 TRP A 3 -8.559 3.235 -5.219 1.00 0.00 N ATOM 35 CE2 TRP A 3 -8.850 1.929 -5.580 1.00 0.00 C ATOM 36 CE3 TRP A 3 -7.755 -0.075 -6.496 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -10.065 1.213 -5.446 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -8.963 -0.759 -6.359 1.00 0.00 C ATOM 39 CH2 TRP A 3 -10.101 -0.125 -5.842 1.00 0.00 C ATOM 0 H TRP A 3 -3.883 2.841 -4.180 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.952 0.225 -5.217 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.685 2.922 -6.552 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -5.112 1.433 -7.370 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.626 4.280 -5.364 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -9.189 3.933 -4.823 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.882 -0.571 -6.894 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -10.946 1.693 -5.045 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -9.022 -1.795 -6.657 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -11.022 -0.681 -5.748 1.00 0.00 H new ATOM 50 N GLY A 4 -2.525 -0.467 -5.385 1.00 0.00 N ATOM 51 CA GLY A 4 -1.179 -0.995 -5.702 1.00 0.00 C ATOM 52 C GLY A 4 -0.181 -0.724 -4.562 1.00 0.00 C ATOM 53 O GLY A 4 -0.026 -1.558 -3.665 1.00 0.00 O ATOM 0 H GLY A 4 -3.099 -1.106 -4.834 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.242 -2.068 -5.884 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.815 -0.537 -6.622 1.00 0.00 H new HETATM 57 N DAB A 5 0.493 0.441 -4.617 1.00 0.00 N HETATM 58 CA DAB A 5 1.483 0.849 -3.586 1.00 0.00 C HETATM 59 C DAB A 5 1.450 2.390 -3.408 1.00 0.00 C HETATM 60 O DAB A 5 1.600 3.144 -4.377 1.00 0.00 O HETATM 61 CB DAB A 5 2.911 0.344 -3.955 1.00 0.00 C HETATM 62 CG DAB A 5 3.951 0.330 -2.800 1.00 0.00 C HETATM 63 ND DAB A 5 3.573 -0.508 -1.638 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.904 -0.025 -3.192 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.108 1.353 -2.458 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.825 -0.668 -4.352 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.299 0.970 -4.759 1.00 0.00 H new HETATM 0 HA DAB A 5 1.216 0.389 -2.635 1.00 0.00 H new HETATM 0 H DAB A 5 -0.078 1.146 -5.083 1.00 0.00 H new ATOM 71 N SER A 6 1.274 2.840 -2.154 1.00 0.00 N ATOM 72 CA SER A 6 1.234 4.287 -1.810 1.00 0.00 C ATOM 73 C SER A 6 2.441 4.599 -0.878 1.00 0.00 C ATOM 74 O SER A 6 2.319 4.587 0.352 1.00 0.00 O ATOM 75 CB SER A 6 -0.133 4.646 -1.184 1.00 0.00 C ATOM 76 OG SER A 6 -1.202 4.454 -2.107 1.00 0.00 O ATOM 0 H SER A 6 1.156 2.223 -1.350 1.00 0.00 H new ATOM 0 HA SER A 6 1.329 4.909 -2.700 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.301 4.031 -0.300 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.120 5.684 -0.853 1.00 0.00 H new ATOM 0 HG SER A 6 -2.051 4.689 -1.678 1.00 0.00 H new ATOM 82 N GLY A 7 3.616 4.865 -1.480 1.00 0.00 N ATOM 83 CA GLY A 7 4.853 5.175 -0.729 1.00 0.00 C ATOM 84 C GLY A 7 5.821 3.981 -0.700 1.00 0.00 C ATOM 85 O GLY A 7 6.649 3.834 -1.603 1.00 0.00 O ATOM 0 H GLY A 7 3.737 4.872 -2.493 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.348 6.033 -1.184 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.596 5.459 0.292 1.00 0.00 H new ATOM 89 N LYS A 8 5.713 3.149 0.351 1.00 0.00 N ATOM 90 CA LYS A 8 6.584 1.950 0.529 1.00 0.00 C ATOM 91 C LYS A 8 5.942 0.898 1.485 1.00 0.00 C ATOM 92 O LYS A 8 5.602 -0.195 1.023 1.00 0.00 O ATOM 93 CB LYS A 8 8.044 2.347 0.929 1.00 0.00 C ATOM 94 CG LYS A 8 9.095 1.212 0.976 1.00 0.00 C ATOM 95 CD LYS A 8 9.410 0.568 -0.391 1.00 0.00 C ATOM 96 CE LYS A 8 10.507 -0.507 -0.300 1.00 0.00 C ATOM 97 NZ LYS A 8 10.774 -1.105 -1.624 1.00 0.00 N ATOM 0 H LYS A 8 5.031 3.277 1.099 1.00 0.00 H new ATOM 0 HA LYS A 8 6.664 1.456 -0.439 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.394 3.103 0.226 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.010 2.817 1.912 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.019 1.608 1.397 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.742 0.436 1.655 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.502 0.122 -0.796 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.723 1.343 -1.090 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.422 -0.065 0.095 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.201 -1.285 0.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.517 -1.827 -1.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.905 -1.546 -1.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.088 -0.364 -2.283 1.00 0.00 H new ATOM 111 N LEU A 9 5.791 1.200 2.797 1.00 0.00 N ATOM 112 CA LEU A 9 5.207 0.257 3.799 1.00 0.00 C ATOM 113 C LEU A 9 3.728 -0.186 3.581 1.00 0.00 C ATOM 114 O LEU A 9 3.414 -1.354 3.827 1.00 0.00 O ATOM 115 CB LEU A 9 5.557 0.708 5.252 1.00 0.00 C ATOM 116 CG LEU A 9 4.872 1.916 5.965 1.00 0.00 C ATOM 117 CD1 LEU A 9 4.852 3.227 5.156 1.00 0.00 C ATOM 118 CD2 LEU A 9 3.476 1.595 6.534 1.00 0.00 C ATOM 0 H LEU A 9 6.067 2.098 3.195 1.00 0.00 H new ATOM 0 HA LEU A 9 5.707 -0.695 3.618 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.393 -0.160 5.891 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.628 0.913 5.261 1.00 0.00 H new ATOM 0 HG LEU A 9 5.535 2.097 6.811 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.356 4.005 5.736 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.874 3.535 4.936 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.312 3.070 4.222 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.065 2.484 7.014 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.816 1.282 5.725 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.558 0.792 7.267 1.00 0.00 H new ATOM 130 N ILE A 10 2.839 0.720 3.125 1.00 0.00 N ATOM 131 CA ILE A 10 1.408 0.398 2.854 1.00 0.00 C ATOM 132 C ILE A 10 1.318 -0.037 1.355 1.00 0.00 C ATOM 133 O ILE A 10 1.320 0.796 0.441 1.00 0.00 O ATOM 134 CB ILE A 10 0.450 1.546 3.336 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.061 1.189 3.238 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.683 2.927 2.672 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.536 0.008 4.100 1.00 0.00 C ATOM 0 H ILE A 10 3.083 1.692 2.933 1.00 0.00 H new ATOM 0 HA ILE A 10 1.041 -0.441 3.445 1.00 0.00 H new ATOM 0 HB ILE A 10 0.728 1.637 4.386 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.640 2.070 3.515 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.294 0.969 2.196 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.029 3.648 3.073 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.698 3.264 2.881 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.544 2.841 1.594 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.604 -0.146 3.949 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.995 -0.893 3.812 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.346 0.225 5.151 1.00 0.00 H new ATOM 149 N ASP A 11 1.271 -1.365 1.132 1.00 0.00 N ATOM 150 CA ASP A 11 1.234 -1.968 -0.226 1.00 0.00 C ATOM 151 C ASP A 11 0.081 -3.010 -0.344 1.00 0.00 C ATOM 152 O ASP A 11 0.303 -4.220 -0.229 1.00 0.00 O ATOM 153 CB ASP A 11 2.671 -2.520 -0.552 1.00 0.00 C ATOM 154 CG ASP A 11 3.398 -1.837 -1.727 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.753 -2.505 -2.701 1.00 0.00 O ATOM 0 H ASP A 11 1.257 -2.054 1.884 1.00 0.00 H new ATOM 0 HA ASP A 11 0.994 -1.227 -0.988 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.289 -2.422 0.340 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.591 -3.585 -0.768 1.00 0.00 H new ATOM 160 N THR A 12 -1.158 -2.524 -0.567 1.00 0.00 N ATOM 161 CA THR A 12 -2.366 -3.380 -0.742 1.00 0.00 C ATOM 162 C THR A 12 -3.070 -2.993 -2.082 1.00 0.00 C ATOM 163 O THR A 12 -3.135 -1.820 -2.466 1.00 0.00 O ATOM 164 CB THR A 12 -3.286 -3.350 0.517 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.302 -4.337 0.378 1.00 0.00 O ATOM 166 CG2 THR A 12 -3.980 -2.017 0.850 1.00 0.00 C ATOM 0 H THR A 12 -1.357 -1.526 -0.632 1.00 0.00 H new ATOM 0 HA THR A 12 -2.079 -4.428 -0.825 1.00 0.00 H new ATOM 0 HB THR A 12 -2.597 -3.534 1.342 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.882 -4.323 1.168 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.587 -2.137 1.747 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.227 -1.248 1.022 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.618 -1.721 0.017 1.00 0.00 H new ATOM 174 N THR A 13 -3.621 -4.000 -2.783 1.00 0.00 N ATOM 175 CA THR A 13 -4.322 -3.804 -4.090 1.00 0.00 C ATOM 176 C THR A 13 -5.678 -3.030 -4.025 1.00 0.00 C ATOM 177 O THR A 13 -5.890 -2.142 -4.854 1.00 0.00 O ATOM 178 CB THR A 13 -4.476 -5.145 -4.872 1.00 0.00 C ATOM 179 OG1 THR A 13 -5.209 -6.102 -4.111 1.00 0.00 O ATOM 180 CG2 THR A 13 -3.150 -5.791 -5.314 1.00 0.00 C ATOM 0 H THR A 13 -3.600 -4.971 -2.472 1.00 0.00 H new ATOM 0 HA THR A 13 -3.656 -3.142 -4.643 1.00 0.00 H new ATOM 0 HB THR A 13 -5.015 -4.865 -5.777 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.293 -6.933 -4.624 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.357 -6.717 -5.850 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.612 -5.106 -5.969 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.541 -6.008 -4.437 1.00 0.00 H new ATOM 188 N ALA A 14 -6.583 -3.353 -3.076 1.00 0.00 N ATOM 189 CA ALA A 14 -7.896 -2.675 -2.946 1.00 0.00 C ATOM 190 C ALA A 14 -7.788 -1.328 -2.193 1.00 0.00 C ATOM 191 O ALA A 14 -7.399 -1.235 -1.023 1.00 0.00 O ATOM 192 CB ALA A 14 -8.873 -3.631 -2.241 1.00 0.00 C ATOM 193 OXT ALA A 14 -8.174 -0.269 -2.996 1.00 0.00 O ATOM 0 H ALA A 14 -6.428 -4.085 -2.382 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.267 -2.434 -3.942 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.844 -3.147 -2.137 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.982 -4.541 -2.832 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -8.486 -3.883 -1.254 1.00 0.00 H new TER 200 ALA A 14