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 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 NoAdj-H: A 11 DAB H : 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 37:sc= 0.153 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -1.558 5.769 7.747 1.00 0.00 C HETATM 2 O ACE A 1 -0.336 5.718 7.907 1.00 0.00 O HETATM 3 CH3 ACE A 1 -2.483 6.052 8.927 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.053 6.961 8.733 1.00 0.00 H new HETATM 0 H2 ACE A 1 -3.169 5.215 9.061 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.889 6.183 9.832 1.00 0.00 H new ATOM 7 N ILE A 2 -2.165 5.605 6.563 1.00 0.00 N ATOM 8 CA ILE A 2 -1.429 5.316 5.301 1.00 0.00 C ATOM 9 C ILE A 2 -0.782 6.609 4.694 1.00 0.00 C ATOM 10 O ILE A 2 -1.469 7.484 4.164 1.00 0.00 O ATOM 11 CB ILE A 2 -2.278 4.466 4.271 1.00 0.00 C ATOM 12 CG1 ILE A 2 -3.783 4.819 4.057 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.195 2.955 4.604 1.00 0.00 C ATOM 14 CD1 ILE A 2 -4.084 6.217 3.505 1.00 0.00 C ATOM 0 H ILE A 2 -3.176 5.667 6.442 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.593 4.665 5.559 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.796 4.739 3.332 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.213 4.084 3.377 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.298 4.710 5.011 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.786 2.390 3.883 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.156 2.628 4.556 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.584 2.782 5.607 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.162 6.343 3.400 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.696 6.970 4.190 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.609 6.334 2.531 1.00 0.00 H new ATOM 26 N TRP A 3 0.558 6.728 4.782 1.00 0.00 N ATOM 27 CA TRP A 3 1.319 7.896 4.229 1.00 0.00 C ATOM 28 C TRP A 3 1.524 7.969 2.675 1.00 0.00 C ATOM 29 O TRP A 3 2.056 8.972 2.189 1.00 0.00 O ATOM 30 CB TRP A 3 2.655 8.097 5.013 1.00 0.00 C ATOM 31 CG TRP A 3 3.634 6.911 5.147 1.00 0.00 C ATOM 32 CD1 TRP A 3 3.811 6.161 6.330 1.00 0.00 C ATOM 33 CD2 TRP A 3 4.489 6.333 4.216 1.00 0.00 C ATOM 34 NE1 TRP A 3 4.742 5.120 6.162 1.00 0.00 N ATOM 35 CE2 TRP A 3 5.140 5.238 4.842 1.00 0.00 C ATOM 36 CE3 TRP A 3 4.752 6.636 2.856 1.00 0.00 C ATOM 37 CZ2 TRP A 3 6.036 4.427 4.108 1.00 0.00 C ATOM 38 CZ3 TRP A 3 5.643 5.824 2.152 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.273 4.736 2.768 1.00 0.00 C ATOM 0 H TRP A 3 1.151 6.030 5.232 1.00 0.00 H new ATOM 0 HA TRP A 3 0.650 8.740 4.396 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.195 8.916 4.538 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.398 8.426 6.020 1.00 0.00 H new ATOM 0 HD1 TRP A 3 3.292 6.363 7.256 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.052 4.437 6.853 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.274 7.476 2.375 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 6.527 3.586 4.575 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.850 6.039 1.114 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.955 4.125 2.196 1.00 0.00 H new ATOM 50 N GLY A 4 1.106 6.951 1.906 1.00 0.00 N ATOM 51 CA GLY A 4 1.259 6.932 0.435 1.00 0.00 C ATOM 52 C GLY A 4 0.394 5.840 -0.216 1.00 0.00 C ATOM 53 O GLY A 4 -0.657 6.141 -0.787 1.00 0.00 O ATOM 0 H GLY A 4 0.653 6.118 2.281 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.983 7.905 0.028 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.306 6.766 0.181 1.00 0.00 H new ATOM 57 N ASP A 5 0.841 4.576 -0.119 1.00 0.00 N ATOM 58 CA ASP A 5 0.122 3.412 -0.707 1.00 0.00 C ATOM 59 C ASP A 5 -1.013 2.926 0.244 1.00 0.00 C ATOM 60 O ASP A 5 -0.757 2.552 1.395 1.00 0.00 O ATOM 61 CB ASP A 5 1.110 2.248 -0.999 1.00 0.00 C ATOM 62 CG ASP A 5 2.216 2.534 -2.036 1.00 0.00 C ATOM 63 OD1 ASP A 5 1.964 2.445 -3.240 1.00 0.00 O ATOM 0 H ASP A 5 1.704 4.324 0.364 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.327 3.733 -1.647 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.586 1.960 -0.062 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.534 1.388 -1.341 1.00 0.00 H new ATOM 68 N SER A 6 -2.261 2.915 -0.263 1.00 0.00 N ATOM 69 CA SER A 6 -3.456 2.482 0.502 1.00 0.00 C ATOM 70 C SER A 6 -3.661 0.943 0.374 1.00 0.00 C ATOM 71 O SER A 6 -4.427 0.450 -0.461 1.00 0.00 O ATOM 72 CB SER A 6 -4.686 3.302 0.051 1.00 0.00 C ATOM 73 OG SER A 6 -4.531 4.684 0.367 1.00 0.00 O ATOM 0 H SER A 6 -2.474 3.206 -1.217 1.00 0.00 H new ATOM 0 HA SER A 6 -3.310 2.680 1.564 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.829 3.186 -1.023 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.582 2.914 0.536 1.00 0.00 H new ATOM 0 HG SER A 6 -5.323 5.179 0.069 1.00 0.00 H new ATOM 79 N GLY A 7 -2.943 0.208 1.233 1.00 0.00 N ATOM 80 CA GLY A 7 -2.970 -1.273 1.270 1.00 0.00 C ATOM 81 C GLY A 7 -1.586 -1.758 1.727 1.00 0.00 C ATOM 82 O GLY A 7 -1.337 -1.861 2.931 1.00 0.00 O ATOM 0 H GLY A 7 -2.321 0.620 1.929 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.743 -1.624 1.954 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.210 -1.675 0.286 1.00 0.00 H new ATOM 86 N LYS A 8 -0.688 -2.035 0.761 1.00 0.00 N ATOM 87 CA LYS A 8 0.701 -2.471 1.043 1.00 0.00 C ATOM 88 C LYS A 8 1.560 -1.177 1.162 1.00 0.00 C ATOM 89 O LYS A 8 2.005 -0.620 0.153 1.00 0.00 O ATOM 90 CB LYS A 8 1.230 -3.434 -0.054 1.00 0.00 C ATOM 91 CG LYS A 8 0.554 -4.827 -0.090 1.00 0.00 C ATOM 92 CD LYS A 8 1.161 -5.816 -1.109 1.00 0.00 C ATOM 93 CE LYS A 8 0.881 -5.467 -2.584 1.00 0.00 C ATOM 94 NZ LYS A 8 1.449 -6.490 -3.488 1.00 0.00 N ATOM 0 H LYS A 8 -0.900 -1.964 -0.234 1.00 0.00 H new ATOM 0 HA LYS A 8 0.751 -3.041 1.970 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.099 -2.959 -1.026 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.301 -3.571 0.092 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.613 -5.270 0.904 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.504 -4.696 -0.318 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.240 -5.858 -0.957 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.771 -6.813 -0.905 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.194 -5.391 -2.745 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.308 -4.492 -2.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.247 -6.232 -4.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.478 -6.544 -3.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.022 -7.415 -3.278 1.00 0.00 H new ATOM 108 N LEU A 9 1.781 -0.713 2.408 1.00 0.00 N ATOM 109 CA LEU A 9 2.538 0.536 2.696 1.00 0.00 C ATOM 110 C LEU A 9 4.084 0.332 2.688 1.00 0.00 C ATOM 111 O LEU A 9 4.737 0.277 3.735 1.00 0.00 O ATOM 112 CB LEU A 9 1.951 1.106 4.022 1.00 0.00 C ATOM 113 CG LEU A 9 2.371 2.544 4.428 1.00 0.00 C ATOM 114 CD1 LEU A 9 1.869 3.617 3.442 1.00 0.00 C ATOM 115 CD2 LEU A 9 1.866 2.853 5.851 1.00 0.00 C ATOM 0 H LEU A 9 1.443 -1.187 3.246 1.00 0.00 H new ATOM 0 HA LEU A 9 2.409 1.271 1.902 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.864 1.081 3.948 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.231 0.432 4.832 1.00 0.00 H new ATOM 0 HG LEU A 9 3.460 2.579 4.402 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.194 4.601 3.779 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.277 3.420 2.451 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.780 3.590 3.398 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.163 3.864 6.131 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.779 2.774 5.876 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.298 2.140 6.553 1.00 0.00 H new ATOM 127 N ILE A 10 4.647 0.238 1.470 1.00 0.00 N ATOM 128 CA ILE A 10 6.108 0.030 1.239 1.00 0.00 C ATOM 129 C ILE A 10 6.699 0.946 0.106 1.00 0.00 C ATOM 130 O ILE A 10 7.594 0.516 -0.629 1.00 0.00 O ATOM 131 CB ILE A 10 6.430 -1.507 1.060 1.00 0.00 C ATOM 132 CG1 ILE A 10 5.611 -2.316 0.002 1.00 0.00 C ATOM 133 CG2 ILE A 10 6.397 -2.267 2.408 1.00 0.00 C ATOM 134 CD1 ILE A 10 5.831 -1.931 -1.469 1.00 0.00 C ATOM 0 H ILE A 10 4.108 0.303 0.607 1.00 0.00 H new ATOM 0 HA ILE A 10 6.634 0.361 2.135 1.00 0.00 H new ATOM 0 HB ILE A 10 7.437 -1.459 0.646 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.851 -3.373 0.119 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.551 -2.203 0.230 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.624 -3.319 2.238 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.138 -1.841 3.084 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.406 -2.177 2.852 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.210 -2.560 -2.107 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.560 -0.886 -1.616 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.880 -2.074 -1.730 1.00 0.00 H new HETATM 146 N DAB A 11 6.272 2.224 -0.013 1.00 0.00 N HETATM 147 CA DAB A 11 6.793 3.159 -1.060 1.00 0.00 C HETATM 148 C DAB A 11 7.991 4.007 -0.502 1.00 0.00 C HETATM 149 O DAB A 11 7.914 5.241 -0.444 1.00 0.00 O HETATM 150 CB DAB A 11 5.642 4.041 -1.634 1.00 0.00 C HETATM 151 CG DAB A 11 4.521 3.329 -2.427 1.00 0.00 C HETATM 152 ND DAB A 11 3.415 2.890 -1.551 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.133 4.003 -3.190 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.937 2.465 -2.946 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.456 3.071 -0.548 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.179 4.573 -0.802 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.088 4.793 -2.285 1.00 0.00 H new HETATM 0 HA DAB A 11 7.185 2.575 -1.893 1.00 0.00 H new ATOM 160 N THR A 12 9.109 3.357 -0.098 1.00 0.00 N ATOM 161 CA THR A 12 10.305 4.043 0.456 1.00 0.00 C ATOM 162 C THR A 12 11.357 4.217 -0.675 1.00 0.00 C ATOM 163 O THR A 12 12.054 3.263 -1.041 1.00 0.00 O ATOM 164 CB THR A 12 10.898 3.324 1.710 1.00 0.00 C ATOM 165 OG1 THR A 12 11.156 1.948 1.443 1.00 0.00 O ATOM 166 CG2 THR A 12 10.040 3.426 2.986 1.00 0.00 C ATOM 0 H THR A 12 9.209 2.343 -0.146 1.00 0.00 H new ATOM 0 HA THR A 12 10.000 5.025 0.817 1.00 0.00 H new ATOM 0 HB THR A 12 11.825 3.863 1.909 1.00 0.00 H new ATOM 0 HG1 THR A 12 11.479 1.848 0.523 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.535 2.897 3.800 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.915 4.474 3.258 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.062 2.979 2.804 1.00 0.00 H new ATOM 174 N THR A 13 11.461 5.445 -1.215 1.00 0.00 N ATOM 175 CA THR A 13 12.419 5.779 -2.312 1.00 0.00 C ATOM 176 C THR A 13 13.847 6.096 -1.767 1.00 0.00 C ATOM 177 O THR A 13 14.780 5.344 -2.061 1.00 0.00 O ATOM 178 CB THR A 13 11.855 6.877 -3.270 1.00 0.00 C ATOM 179 OG1 THR A 13 11.520 8.066 -2.558 1.00 0.00 O ATOM 180 CG2 THR A 13 10.622 6.445 -4.082 1.00 0.00 C ATOM 0 H THR A 13 10.892 6.236 -0.913 1.00 0.00 H new ATOM 0 HA THR A 13 12.533 4.886 -2.927 1.00 0.00 H new ATOM 0 HB THR A 13 12.668 7.057 -3.973 1.00 0.00 H new ATOM 0 HG1 THR A 13 11.172 8.735 -3.184 1.00 0.00 H new ATOM 0 HG21 THR A 13 10.299 7.269 -4.719 1.00 0.00 H new ATOM 0 HG22 THR A 13 10.877 5.586 -4.702 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.815 6.174 -3.401 1.00 0.00 H new ATOM 188 N ALA A 14 14.019 7.179 -0.980 1.00 0.00 N ATOM 189 CA ALA A 14 15.333 7.569 -0.409 1.00 0.00 C ATOM 190 C ALA A 14 15.655 6.813 0.902 1.00 0.00 C ATOM 191 O ALA A 14 16.669 6.130 1.048 1.00 0.00 O ATOM 192 CB ALA A 14 15.358 9.095 -0.212 1.00 0.00 C ATOM 193 OXT ALA A 14 14.700 6.985 1.875 1.00 0.00 O ATOM 0 H ALA A 14 13.258 7.807 -0.721 1.00 0.00 H new ATOM 0 HA ALA A 14 16.117 7.284 -1.110 1.00 0.00 H new ATOM 0 HB1 ALA A 14 16.319 9.392 0.207 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.213 9.588 -1.173 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.559 9.387 0.470 1.00 0.00 H new TER 200 ALA A 14