USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 hydrogens (8 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 SET HG : A 5 SET OG : A 5 SET CB :(short bond) USER MOD NoAdj-H: A 5 SET HB3 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HB2 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HA : A 5 SET CA : A 5 SET N :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET NT : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 SET H : A 5 SET 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 -134:sc= 0.759 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 5.724 -7.561 -8.504 1.00 0.00 C HETATM 2 O ACE A 1 4.866 -6.796 -8.951 1.00 0.00 O HETATM 3 CH3 ACE A 1 7.006 -7.827 -9.286 1.00 0.00 C HETATM 0 H1 ACE A 1 7.866 -7.525 -8.688 1.00 0.00 H new HETATM 0 H2 ACE A 1 7.079 -8.890 -9.515 1.00 0.00 H new HETATM 0 H3 ACE A 1 6.991 -7.256 -10.215 1.00 0.00 H new ATOM 7 N ILE A 2 5.621 -8.203 -7.332 1.00 0.00 N ATOM 8 CA ILE A 2 4.438 -8.066 -6.430 1.00 0.00 C ATOM 9 C ILE A 2 4.777 -6.995 -5.343 1.00 0.00 C ATOM 10 O ILE A 2 5.841 -7.019 -4.713 1.00 0.00 O ATOM 11 CB ILE A 2 3.999 -9.437 -5.799 1.00 0.00 C ATOM 12 CG1 ILE A 2 3.858 -10.636 -6.790 1.00 0.00 C ATOM 13 CG2 ILE A 2 2.711 -9.334 -4.938 1.00 0.00 C ATOM 14 CD1 ILE A 2 2.844 -10.475 -7.938 1.00 0.00 C ATOM 0 H ILE A 2 6.341 -8.830 -6.973 1.00 0.00 H new ATOM 0 HA ILE A 2 3.577 -7.737 -7.012 1.00 0.00 H new ATOM 0 HB ILE A 2 4.851 -9.664 -5.159 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.837 -10.832 -7.227 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.583 -11.520 -6.216 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.465 -10.316 -4.533 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.876 -8.634 -4.119 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.887 -8.980 -5.557 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.843 -11.376 -8.552 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.848 -10.317 -7.524 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.122 -9.618 -8.551 1.00 0.00 H new ATOM 26 N TRP A 3 3.825 -6.078 -5.127 1.00 0.00 N ATOM 27 CA TRP A 3 3.950 -4.977 -4.131 1.00 0.00 C ATOM 28 C TRP A 3 3.467 -5.386 -2.704 1.00 0.00 C ATOM 29 O TRP A 3 2.657 -6.301 -2.514 1.00 0.00 O ATOM 30 CB TRP A 3 3.268 -3.677 -4.655 1.00 0.00 C ATOM 31 CG TRP A 3 1.759 -3.728 -4.946 1.00 0.00 C ATOM 32 CD1 TRP A 3 1.217 -4.084 -6.189 1.00 0.00 C ATOM 33 CD2 TRP A 3 0.676 -3.558 -4.103 1.00 0.00 C ATOM 34 NE1 TRP A 3 -0.188 -4.137 -6.161 1.00 0.00 N ATOM 35 CE2 TRP A 3 -0.502 -3.823 -4.849 1.00 0.00 C ATOM 36 CE3 TRP A 3 0.599 -3.279 -2.718 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -1.763 -3.827 -4.205 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -0.652 -3.299 -2.104 1.00 0.00 C ATOM 39 CH2 TRP A 3 -1.816 -3.566 -2.835 1.00 0.00 C ATOM 0 H TRP A 3 2.940 -6.069 -5.633 1.00 0.00 H new ATOM 0 HA TRP A 3 5.013 -4.763 -4.015 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.442 -2.889 -3.922 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.776 -3.378 -5.572 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.810 -4.293 -7.067 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -0.826 -4.355 -6.927 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.490 -3.056 -2.149 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.666 -4.028 -4.763 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.725 -3.105 -1.044 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.771 -3.570 -2.330 1.00 0.00 H new ATOM 50 N GLY A 4 3.984 -4.648 -1.714 1.00 0.00 N ATOM 51 CA GLY A 4 3.661 -4.854 -0.280 1.00 0.00 C ATOM 52 C GLY A 4 2.776 -3.728 0.290 1.00 0.00 C ATOM 53 O GLY A 4 3.060 -2.544 0.078 1.00 0.00 O ATOM 0 H GLY A 4 4.642 -3.886 -1.876 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.151 -5.810 -0.159 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.586 -4.911 0.294 1.00 0.00 H new HETATM 57 N SET A 5 1.722 -4.100 1.042 1.00 0.00 N HETATM 58 CA SET A 5 0.779 -3.118 1.650 1.00 0.00 C HETATM 59 CB SET A 5 1.400 -2.488 2.935 1.00 0.00 C HETATM 60 OG SET A 5 1.494 -3.147 3.975 1.00 0.00 O HETATM 61 NT SET A 5 -1.679 -2.807 2.084 1.00 0.00 N HETATM 62 C SET A 5 -0.594 -3.806 1.909 1.00 0.00 C HETATM 0 HA SET A 5 0.603 -2.293 0.960 1.00 0.00 H new HETATM 0 H SET A 5 -1.992 -2.358 2.945 1.00 0.00 H new ATOM 68 N SER A 6 1.836 -1.217 2.837 1.00 0.00 N ATOM 69 CA SER A 6 2.466 -0.483 3.964 1.00 0.00 C ATOM 70 C SER A 6 2.447 1.035 3.639 1.00 0.00 C ATOM 71 O SER A 6 2.867 1.471 2.561 1.00 0.00 O ATOM 72 CB SER A 6 3.917 -0.961 4.221 1.00 0.00 C ATOM 73 OG SER A 6 4.475 -0.326 5.369 1.00 0.00 O ATOM 0 HA SER A 6 1.899 -0.681 4.873 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.927 -2.042 4.360 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.533 -0.746 3.348 1.00 0.00 H new ATOM 0 HG SER A 6 5.390 -0.648 5.508 1.00 0.00 H new ATOM 79 N GLY A 7 1.983 1.833 4.607 1.00 0.00 N ATOM 80 CA GLY A 7 1.907 3.300 4.449 1.00 0.00 C ATOM 81 C GLY A 7 1.173 3.937 5.634 1.00 0.00 C ATOM 82 O GLY A 7 1.794 4.227 6.661 1.00 0.00 O ATOM 0 H GLY A 7 1.653 1.493 5.510 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.912 3.715 4.372 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.390 3.544 3.521 1.00 0.00 H new ATOM 86 N LYS A 8 -0.142 4.167 5.471 1.00 0.00 N ATOM 87 CA LYS A 8 -0.987 4.775 6.538 1.00 0.00 C ATOM 88 C LYS A 8 -2.468 4.349 6.313 1.00 0.00 C ATOM 89 O LYS A 8 -2.880 3.321 6.857 1.00 0.00 O ATOM 90 CB LYS A 8 -0.711 6.308 6.695 1.00 0.00 C ATOM 91 CG LYS A 8 -1.374 7.015 7.905 1.00 0.00 C ATOM 92 CD LYS A 8 -0.982 6.513 9.314 1.00 0.00 C ATOM 93 CE LYS A 8 0.508 6.686 9.669 1.00 0.00 C ATOM 94 NZ LYS A 8 0.781 6.232 11.048 1.00 0.00 N ATOM 0 H LYS A 8 -0.651 3.945 4.615 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.718 4.390 7.521 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.367 6.454 6.764 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.043 6.808 5.785 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.139 8.078 7.847 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.455 6.922 7.801 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.581 7.044 10.054 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.240 5.457 9.393 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.121 6.119 8.968 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.791 7.733 9.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.791 6.359 11.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.213 6.790 11.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.532 5.226 11.138 1.00 0.00 H new ATOM 108 N LEU A 9 -3.256 5.114 5.527 1.00 0.00 N ATOM 109 CA LEU A 9 -4.687 4.800 5.246 1.00 0.00 C ATOM 110 C LEU A 9 -4.907 3.946 3.952 1.00 0.00 C ATOM 111 O LEU A 9 -5.761 3.055 3.995 1.00 0.00 O ATOM 112 CB LEU A 9 -5.513 6.124 5.313 1.00 0.00 C ATOM 113 CG LEU A 9 -7.054 6.023 5.113 1.00 0.00 C ATOM 114 CD1 LEU A 9 -7.756 5.209 6.220 1.00 0.00 C ATOM 115 CD2 LEU A 9 -7.682 7.427 5.023 1.00 0.00 C ATOM 0 H LEU A 9 -2.927 5.964 5.068 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.064 4.132 6.021 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.330 6.586 6.283 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.120 6.804 4.557 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.205 5.489 4.175 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.828 5.176 6.023 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.358 4.194 6.234 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.579 5.681 7.186 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.759 7.336 4.883 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.481 7.975 5.943 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.251 7.965 4.179 1.00 0.00 H new ATOM 127 N ILE A 10 -4.195 4.191 2.825 1.00 0.00 N ATOM 128 CA ILE A 10 -4.366 3.408 1.564 1.00 0.00 C ATOM 129 C ILE A 10 -3.257 2.317 1.475 1.00 0.00 C ATOM 130 O ILE A 10 -2.075 2.577 1.731 1.00 0.00 O ATOM 131 CB ILE A 10 -4.470 4.316 0.283 1.00 0.00 C ATOM 132 CG1 ILE A 10 -3.238 5.215 -0.060 1.00 0.00 C ATOM 133 CG2 ILE A 10 -5.762 5.172 0.306 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.187 4.562 -0.973 1.00 0.00 C ATOM 0 H ILE A 10 -3.492 4.927 2.758 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.330 2.900 1.598 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.497 3.586 -0.526 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.595 6.127 -0.538 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.754 5.512 0.871 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.806 5.789 -0.592 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.632 4.516 0.339 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.758 5.814 1.187 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.373 5.265 -1.152 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.794 3.666 -0.492 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.648 4.291 -1.923 1.00 0.00 H new ATOM 146 N ASP A 11 -3.658 1.089 1.102 1.00 0.00 N ATOM 147 CA ASP A 11 -2.721 -0.060 0.960 1.00 0.00 C ATOM 148 C ASP A 11 -1.911 -0.103 -0.382 1.00 0.00 C ATOM 149 O ASP A 11 -0.751 -0.519 -0.334 1.00 0.00 O ATOM 150 CB ASP A 11 -3.507 -1.373 1.262 1.00 0.00 C ATOM 151 CG ASP A 11 -2.698 -2.688 1.218 1.00 0.00 C ATOM 152 OD1 ASP A 11 -2.978 -3.543 0.375 1.00 0.00 O ATOM 0 H ASP A 11 -4.629 0.857 0.890 1.00 0.00 H new ATOM 0 HA ASP A 11 -1.924 0.066 1.693 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -3.956 -1.282 2.251 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.326 -1.452 0.547 1.00 0.00 H new ATOM 157 N THR A 12 -2.474 0.301 -1.544 1.00 0.00 N ATOM 158 CA THR A 12 -1.768 0.269 -2.859 1.00 0.00 C ATOM 159 C THR A 12 -0.478 1.152 -2.914 1.00 0.00 C ATOM 160 O THR A 12 -0.545 2.384 -2.875 1.00 0.00 O ATOM 161 CB THR A 12 -2.773 0.517 -4.024 1.00 0.00 C ATOM 162 OG1 THR A 12 -2.128 0.263 -5.267 1.00 0.00 O ATOM 163 CG2 THR A 12 -3.432 1.908 -4.108 1.00 0.00 C ATOM 0 H THR A 12 -3.427 0.658 -1.603 1.00 0.00 H new ATOM 0 HA THR A 12 -1.372 -0.738 -2.992 1.00 0.00 H new ATOM 0 HB THR A 12 -3.590 -0.171 -3.804 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.759 0.417 -6.001 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.106 1.940 -4.964 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.995 2.099 -3.195 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.661 2.669 -4.225 1.00 0.00 H new ATOM 171 N THR A 13 0.686 0.484 -3.000 1.00 0.00 N ATOM 172 CA THR A 13 2.020 1.150 -3.055 1.00 0.00 C ATOM 173 C THR A 13 2.518 1.270 -4.527 1.00 0.00 C ATOM 174 O THR A 13 2.568 2.391 -5.043 1.00 0.00 O ATOM 175 CB THR A 13 3.046 0.495 -2.076 1.00 0.00 C ATOM 176 OG1 THR A 13 3.166 -0.907 -2.301 1.00 0.00 O ATOM 177 CG2 THR A 13 2.726 0.706 -0.586 1.00 0.00 C ATOM 0 H THR A 13 0.739 -0.534 -3.034 1.00 0.00 H new ATOM 0 HA THR A 13 1.913 2.172 -2.691 1.00 0.00 H new ATOM 0 HB THR A 13 3.982 1.008 -2.297 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.137 -1.380 -1.443 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.488 0.219 0.022 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.712 1.773 -0.364 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.751 0.276 -0.359 1.00 0.00 H new ATOM 185 N ALA A 14 2.877 0.153 -5.195 1.00 0.00 N ATOM 186 CA ALA A 14 3.360 0.167 -6.599 1.00 0.00 C ATOM 187 C ALA A 14 2.612 -0.910 -7.414 1.00 0.00 C ATOM 188 O ALA A 14 3.112 -1.969 -7.795 1.00 0.00 O ATOM 189 CB ALA A 14 4.893 -0.009 -6.604 1.00 0.00 C ATOM 190 OXT ALA A 14 1.315 -0.549 -7.676 1.00 0.00 O ATOM 0 H ALA A 14 2.842 -0.779 -4.783 1.00 0.00 H new ATOM 0 HA ALA A 14 3.147 1.121 -7.081 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.257 0.000 -7.631 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.355 0.807 -6.048 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.152 -0.959 -6.136 1.00 0.00 H new TER 197 ALA A 14