USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 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 11 SET HG : A 11 SET OG : A 11 SET CB :(short bond) USER MOD NoAdj-H: A 11 SET HB3 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HB2 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HA : A 11 SET CA : A 11 SET N :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET NT : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET NT : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET 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+ -152:sc= 0 (180deg=-0.323) USER MOD Single : A 12 THR OG1 : rot -23:sc= 0.13 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 3.208 -5.433 -11.086 1.00 0.00 C HETATM 2 O ACE A 1 4.229 -6.039 -11.417 1.00 0.00 O HETATM 3 CH3 ACE A 1 1.832 -6.042 -11.339 1.00 0.00 C HETATM 0 H1 ACE A 1 1.309 -6.166 -10.391 1.00 0.00 H new HETATM 0 H2 ACE A 1 1.256 -5.382 -11.988 1.00 0.00 H new HETATM 0 H3 ACE A 1 1.947 -7.014 -11.819 1.00 0.00 H new ATOM 7 N ILE A 2 3.201 -4.230 -10.499 1.00 0.00 N ATOM 8 CA ILE A 2 4.445 -3.465 -10.166 1.00 0.00 C ATOM 9 C ILE A 2 4.495 -3.022 -8.667 1.00 0.00 C ATOM 10 O ILE A 2 5.513 -3.267 -8.013 1.00 0.00 O ATOM 11 CB ILE A 2 4.799 -2.314 -11.180 1.00 0.00 C ATOM 12 CG1 ILE A 2 3.780 -1.146 -11.365 1.00 0.00 C ATOM 13 CG2 ILE A 2 5.304 -2.856 -12.540 1.00 0.00 C ATOM 14 CD1 ILE A 2 2.498 -1.411 -12.178 1.00 0.00 C ATOM 0 H ILE A 2 2.343 -3.746 -10.235 1.00 0.00 H new ATOM 0 HA ILE A 2 5.258 -4.179 -10.297 1.00 0.00 H new ATOM 0 HB ILE A 2 5.618 -1.820 -10.657 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.480 -0.808 -10.373 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.307 -0.318 -11.838 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.534 -2.021 -13.202 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.203 -3.452 -12.383 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.531 -3.477 -12.994 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.896 -0.503 -12.214 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.765 -1.710 -13.192 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.925 -2.208 -11.704 1.00 0.00 H new ATOM 26 N TRP A 3 3.441 -2.380 -8.116 1.00 0.00 N ATOM 27 CA TRP A 3 3.414 -1.924 -6.698 1.00 0.00 C ATOM 28 C TRP A 3 3.134 -3.063 -5.667 1.00 0.00 C ATOM 29 O TRP A 3 3.938 -3.241 -4.748 1.00 0.00 O ATOM 30 CB TRP A 3 2.429 -0.722 -6.580 1.00 0.00 C ATOM 31 CG TRP A 3 2.436 0.022 -5.232 1.00 0.00 C ATOM 32 CD1 TRP A 3 3.551 0.674 -4.661 1.00 0.00 C ATOM 33 CD2 TRP A 3 1.387 0.249 -4.352 1.00 0.00 C ATOM 34 NE1 TRP A 3 3.229 1.302 -3.444 1.00 0.00 N ATOM 35 CE2 TRP A 3 1.881 1.034 -3.277 1.00 0.00 C ATOM 36 CE3 TRP A 3 0.017 -0.125 -4.393 1.00 0.00 C ATOM 37 CZ2 TRP A 3 1.009 1.459 -2.248 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -0.818 0.293 -3.357 1.00 0.00 C ATOM 39 CH2 TRP A 3 -0.330 1.074 -2.303 1.00 0.00 C ATOM 0 H TRP A 3 2.589 -2.162 -8.632 1.00 0.00 H new ATOM 0 HA TRP A 3 4.415 -1.590 -6.425 1.00 0.00 H new ATOM 0 HB2 TRP A 3 2.662 -0.007 -7.369 1.00 0.00 H new ATOM 0 HB3 TRP A 3 1.419 -1.085 -6.767 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.535 0.689 -5.106 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.845 1.832 -2.828 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.369 -0.719 -5.208 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.373 2.070 -1.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.860 0.009 -3.368 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.003 1.384 -1.518 1.00 0.00 H new ATOM 50 N GLY A 4 2.011 -3.801 -5.795 1.00 0.00 N ATOM 51 CA GLY A 4 1.656 -4.888 -4.853 1.00 0.00 C ATOM 52 C GLY A 4 0.870 -4.367 -3.634 1.00 0.00 C ATOM 53 O GLY A 4 -0.364 -4.365 -3.644 1.00 0.00 O ATOM 0 H GLY A 4 1.332 -3.664 -6.543 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.061 -5.638 -5.374 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.565 -5.383 -4.512 1.00 0.00 H new ATOM 57 N ASP A 5 1.605 -3.943 -2.591 1.00 0.00 N ATOM 58 CA ASP A 5 1.018 -3.395 -1.337 1.00 0.00 C ATOM 59 C ASP A 5 1.927 -2.238 -0.772 1.00 0.00 C ATOM 60 O ASP A 5 3.090 -2.084 -1.166 1.00 0.00 O ATOM 61 CB ASP A 5 0.826 -4.580 -0.331 1.00 0.00 C ATOM 62 CG ASP A 5 0.068 -4.239 0.967 1.00 0.00 C ATOM 63 OD1 ASP A 5 0.688 -4.048 2.016 1.00 0.00 O ATOM 0 H ASP A 5 2.625 -3.967 -2.585 1.00 0.00 H new ATOM 0 HA ASP A 5 0.042 -2.946 -1.520 1.00 0.00 H new ATOM 0 HB2 ASP A 5 0.293 -5.383 -0.841 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.809 -4.969 -0.065 1.00 0.00 H new ATOM 68 N SER A 6 1.411 -1.420 0.176 1.00 0.00 N ATOM 69 CA SER A 6 2.178 -0.308 0.800 1.00 0.00 C ATOM 70 C SER A 6 3.245 -0.749 1.853 1.00 0.00 C ATOM 71 O SER A 6 4.397 -0.318 1.752 1.00 0.00 O ATOM 72 CB SER A 6 1.158 0.681 1.412 1.00 0.00 C ATOM 73 OG SER A 6 1.800 1.876 1.846 1.00 0.00 O ATOM 0 H SER A 6 0.458 -1.509 0.530 1.00 0.00 H new ATOM 0 HA SER A 6 2.771 0.163 0.016 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.393 0.923 0.674 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.651 0.210 2.254 1.00 0.00 H new ATOM 0 HG SER A 6 1.134 2.485 2.227 1.00 0.00 H new ATOM 79 N GLY A 7 2.870 -1.572 2.855 1.00 0.00 N ATOM 80 CA GLY A 7 3.794 -2.028 3.923 1.00 0.00 C ATOM 81 C GLY A 7 3.922 -1.046 5.112 1.00 0.00 C ATOM 82 O GLY A 7 5.037 -0.649 5.460 1.00 0.00 O ATOM 0 H GLY A 7 1.923 -1.939 2.949 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.451 -2.992 4.298 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.782 -2.188 3.490 1.00 0.00 H new ATOM 86 N LYS A 8 2.784 -0.668 5.727 1.00 0.00 N ATOM 87 CA LYS A 8 2.738 0.274 6.879 1.00 0.00 C ATOM 88 C LYS A 8 1.391 0.086 7.642 1.00 0.00 C ATOM 89 O LYS A 8 1.414 -0.361 8.792 1.00 0.00 O ATOM 90 CB LYS A 8 3.029 1.745 6.440 1.00 0.00 C ATOM 91 CG LYS A 8 3.224 2.778 7.577 1.00 0.00 C ATOM 92 CD LYS A 8 4.427 2.581 8.532 1.00 0.00 C ATOM 93 CE LYS A 8 5.835 2.772 7.928 1.00 0.00 C ATOM 94 NZ LYS A 8 6.348 1.559 7.254 1.00 0.00 N ATOM 0 H LYS A 8 1.864 -1.005 5.443 1.00 0.00 H new ATOM 0 HA LYS A 8 3.540 0.041 7.580 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.926 1.745 5.821 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.206 2.082 5.810 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.316 3.764 7.122 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.316 2.788 8.180 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.317 3.276 9.364 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.369 1.575 8.948 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.808 3.594 7.212 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.527 3.061 8.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.387 1.554 7.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.980 0.713 7.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.038 1.556 6.261 1.00 0.00 H new ATOM 108 N LEU A 9 0.238 0.435 7.025 1.00 0.00 N ATOM 109 CA LEU A 9 -1.108 0.297 7.653 1.00 0.00 C ATOM 110 C LEU A 9 -2.207 -0.089 6.614 1.00 0.00 C ATOM 111 O LEU A 9 -2.828 -1.145 6.765 1.00 0.00 O ATOM 112 CB LEU A 9 -1.474 1.476 8.613 1.00 0.00 C ATOM 113 CG LEU A 9 -1.879 2.877 8.060 1.00 0.00 C ATOM 114 CD1 LEU A 9 -2.357 3.785 9.210 1.00 0.00 C ATOM 115 CD2 LEU A 9 -0.765 3.596 7.274 1.00 0.00 C ATOM 0 H LEU A 9 0.209 0.820 6.081 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.057 -0.558 8.327 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.297 1.132 9.239 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.617 1.629 9.269 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.685 2.688 7.351 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.637 4.760 8.811 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.220 3.331 9.697 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.553 3.907 9.936 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.131 4.562 6.926 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.098 3.747 7.922 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.473 2.988 6.418 1.00 0.00 H new ATOM 127 N ILE A 10 -2.440 0.738 5.571 1.00 0.00 N ATOM 128 CA ILE A 10 -3.467 0.483 4.518 1.00 0.00 C ATOM 129 C ILE A 10 -2.712 0.030 3.227 1.00 0.00 C ATOM 130 O ILE A 10 -2.028 0.824 2.573 1.00 0.00 O ATOM 131 CB ILE A 10 -4.432 1.720 4.415 1.00 0.00 C ATOM 132 CG1 ILE A 10 -5.814 1.410 3.769 1.00 0.00 C ATOM 133 CG2 ILE A 10 -3.812 3.033 3.874 1.00 0.00 C ATOM 134 CD1 ILE A 10 -5.864 1.171 2.253 1.00 0.00 C ATOM 0 H ILE A 10 -1.923 1.606 5.429 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.150 -0.335 4.746 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.622 1.929 5.468 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.221 0.526 4.260 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.483 2.239 3.999 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.574 3.812 3.850 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.995 3.345 4.525 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.430 2.867 2.867 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.891 0.968 1.950 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.501 2.057 1.733 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.235 0.318 1.998 1.00 0.00 H new HETATM 146 N SET A 11 -2.844 -1.264 2.875 1.00 0.00 N HETATM 147 CA SET A 11 -2.159 -1.865 1.696 1.00 0.00 C HETATM 148 CB SET A 11 -2.710 -1.471 0.289 1.00 0.00 C HETATM 149 OG SET A 11 -1.928 -0.994 -0.535 1.00 0.00 O HETATM 150 NT SET A 11 -1.260 -4.102 0.856 1.00 0.00 N HETATM 151 C SET A 11 -2.075 -3.409 1.901 1.00 0.00 C HETATM 0 HA SET A 11 -1.162 -1.426 1.668 1.00 0.00 H new ATOM 157 N THR A 12 -4.010 -1.683 0.011 1.00 0.00 N ATOM 158 CA THR A 12 -4.626 -1.392 -1.322 1.00 0.00 C ATOM 159 C THR A 12 -4.567 0.045 -1.939 1.00 0.00 C ATOM 160 O THR A 12 -4.634 0.163 -3.167 1.00 0.00 O ATOM 161 CB THR A 12 -6.051 -2.028 -1.366 1.00 0.00 C ATOM 162 OG1 THR A 12 -6.513 -2.094 -2.712 1.00 0.00 O ATOM 163 CG2 THR A 12 -7.136 -1.320 -0.531 1.00 0.00 C ATOM 0 HA THR A 12 -3.935 -1.864 -2.020 1.00 0.00 H new ATOM 0 HB THR A 12 -5.913 -3.011 -0.917 1.00 0.00 H new ATOM 0 HG1 THR A 12 -6.039 -1.429 -3.254 1.00 0.00 H new ATOM 0 HG21 THR A 12 -8.082 -1.850 -0.639 1.00 0.00 H new ATOM 0 HG22 THR A 12 -6.841 -1.314 0.518 1.00 0.00 H new ATOM 0 HG23 THR A 12 -7.253 -0.294 -0.881 1.00 0.00 H new ATOM 171 N THR A 13 -4.448 1.108 -1.129 1.00 0.00 N ATOM 172 CA THR A 13 -4.391 2.510 -1.639 1.00 0.00 C ATOM 173 C THR A 13 -3.603 3.418 -0.648 1.00 0.00 C ATOM 174 O THR A 13 -4.087 3.746 0.438 1.00 0.00 O ATOM 175 CB THR A 13 -5.798 3.064 -2.044 1.00 0.00 C ATOM 176 OG1 THR A 13 -5.653 4.347 -2.644 1.00 0.00 O ATOM 177 CG2 THR A 13 -6.866 3.177 -0.939 1.00 0.00 C ATOM 0 H THR A 13 -4.388 1.035 -0.113 1.00 0.00 H new ATOM 0 HA THR A 13 -3.830 2.513 -2.574 1.00 0.00 H new ATOM 0 HB THR A 13 -6.176 2.302 -2.725 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.535 4.691 -2.898 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.788 3.575 -1.363 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.057 2.191 -0.516 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.509 3.845 -0.155 1.00 0.00 H new ATOM 185 N ALA A 14 -2.383 3.826 -1.042 1.00 0.00 N ATOM 186 CA ALA A 14 -1.514 4.703 -0.219 1.00 0.00 C ATOM 187 C ALA A 14 -0.561 5.467 -1.160 1.00 0.00 C ATOM 188 O ALA A 14 0.337 4.934 -1.816 1.00 0.00 O ATOM 189 CB ALA A 14 -0.728 3.892 0.829 1.00 0.00 C ATOM 190 OXT ALA A 14 -0.826 6.812 -1.187 1.00 0.00 O ATOM 0 H ALA A 14 -1.968 3.561 -1.935 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.132 5.411 0.333 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.101 4.565 1.415 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.426 3.379 1.490 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.100 3.158 0.325 1.00 0.00 H new TER 197 ALA A 14