USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 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 GLU CD :(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 NT : A 11 GLU CD :(H bumps) USER MOD Single : A 6 SER OG : rot 33:sc= 0.163 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 169:sc= 0.218 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 6.655 4.699 -4.778 1.00 0.00 C HETATM 2 O ACE A 1 7.490 3.798 -4.676 1.00 0.00 O HETATM 3 CH3 ACE A 1 5.583 4.639 -5.862 1.00 0.00 C HETATM 0 H1 ACE A 1 4.597 4.635 -5.398 1.00 0.00 H new HETATM 0 H2 ACE A 1 5.675 5.508 -6.513 1.00 0.00 H new HETATM 0 H3 ACE A 1 5.711 3.730 -6.450 1.00 0.00 H new ATOM 7 N ILE A 2 6.612 5.780 -3.988 1.00 0.00 N ATOM 8 CA ILE A 2 7.572 6.008 -2.866 1.00 0.00 C ATOM 9 C ILE A 2 6.718 5.889 -1.566 1.00 0.00 C ATOM 10 O ILE A 2 6.075 6.854 -1.142 1.00 0.00 O ATOM 11 CB ILE A 2 8.368 7.356 -3.020 1.00 0.00 C ATOM 12 CG1 ILE A 2 9.206 7.483 -4.332 1.00 0.00 C ATOM 13 CG2 ILE A 2 9.276 7.671 -1.801 1.00 0.00 C ATOM 14 CD1 ILE A 2 10.294 6.422 -4.584 1.00 0.00 C ATOM 0 H ILE A 2 5.922 6.524 -4.096 1.00 0.00 H new ATOM 0 HA ILE A 2 8.375 5.271 -2.848 1.00 0.00 H new ATOM 0 HB ILE A 2 7.571 8.098 -3.076 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.516 7.465 -5.175 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.684 8.463 -4.333 1.00 0.00 H new ATOM 0 HG21 ILE A 2 9.797 8.613 -1.970 1.00 0.00 H new ATOM 0 HG22 ILE A 2 8.664 7.751 -0.902 1.00 0.00 H new ATOM 0 HG23 ILE A 2 10.005 6.871 -1.674 1.00 0.00 H new ATOM 0 HD11 ILE A 2 10.796 6.632 -5.529 1.00 0.00 H new ATOM 0 HD12 ILE A 2 11.022 6.448 -3.773 1.00 0.00 H new ATOM 0 HD13 ILE A 2 9.835 5.434 -4.629 1.00 0.00 H new ATOM 26 N TRP A 3 6.708 4.683 -0.968 1.00 0.00 N ATOM 27 CA TRP A 3 5.958 4.376 0.272 1.00 0.00 C ATOM 28 C TRP A 3 6.424 2.985 0.793 1.00 0.00 C ATOM 29 O TRP A 3 6.559 2.017 0.037 1.00 0.00 O ATOM 30 CB TRP A 3 4.411 4.507 0.186 1.00 0.00 C ATOM 31 CG TRP A 3 3.561 3.766 -0.862 1.00 0.00 C ATOM 32 CD1 TRP A 3 3.878 2.714 -1.753 1.00 0.00 C ATOM 33 CD2 TRP A 3 2.239 4.069 -1.124 1.00 0.00 C ATOM 34 NE1 TRP A 3 2.780 2.363 -2.564 1.00 0.00 N ATOM 35 CE2 TRP A 3 1.776 3.225 -2.159 1.00 0.00 C ATOM 36 CE3 TRP A 3 1.390 5.043 -0.555 1.00 0.00 C ATOM 37 CZ2 TRP A 3 0.450 3.360 -2.642 1.00 0.00 C ATOM 38 CZ3 TRP A 3 0.094 5.174 -1.053 1.00 0.00 C ATOM 39 CH2 TRP A 3 -0.373 4.340 -2.077 1.00 0.00 C ATOM 0 H TRP A 3 7.225 3.883 -1.333 1.00 0.00 H new ATOM 0 HA TRP A 3 6.203 5.155 0.994 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.022 4.215 1.161 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.197 5.569 0.062 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.845 2.237 -1.806 1.00 0.00 H new ATOM 0 HE1 TRP A 3 2.736 1.641 -3.283 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.737 5.674 0.250 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 0.083 2.719 -3.430 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.559 5.930 -0.643 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.385 4.455 -2.436 1.00 0.00 H new ATOM 50 N GLY A 4 6.664 2.909 2.106 1.00 0.00 N ATOM 51 CA GLY A 4 7.126 1.677 2.779 1.00 0.00 C ATOM 52 C GLY A 4 6.410 1.437 4.116 1.00 0.00 C ATOM 53 O GLY A 4 6.823 1.976 5.146 1.00 0.00 O ATOM 0 H GLY A 4 6.545 3.699 2.740 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.959 0.823 2.122 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.200 1.742 2.952 1.00 0.00 H new HETATM 57 N SET A 5 5.344 0.620 4.082 1.00 0.00 N HETATM 58 CA SET A 5 4.544 0.266 5.289 1.00 0.00 C HETATM 59 CB SET A 5 4.264 -1.267 5.220 1.00 0.00 C HETATM 60 OG SET A 5 3.857 -1.796 4.180 1.00 0.00 O HETATM 61 NT SET A 5 3.211 2.564 5.483 1.00 0.00 N HETATM 62 C SET A 5 3.192 1.069 5.410 1.00 0.00 C HETATM 0 HA SET A 5 5.115 0.536 6.177 1.00 0.00 H new HETATM 0 H SET A 5 5.598 -0.103 3.408 1.00 0.00 H new ATOM 68 N SER A 6 4.452 -1.974 6.354 1.00 0.00 N ATOM 69 CA SER A 6 4.270 -3.450 6.445 1.00 0.00 C ATOM 70 C SER A 6 2.831 -3.973 6.144 1.00 0.00 C ATOM 71 O SER A 6 1.880 -3.632 6.856 1.00 0.00 O ATOM 72 CB SER A 6 4.761 -3.927 7.833 1.00 0.00 C ATOM 73 OG SER A 6 3.975 -3.398 8.900 1.00 0.00 O ATOM 0 HA SER A 6 4.871 -3.882 5.645 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.733 -5.016 7.870 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.801 -3.630 7.969 1.00 0.00 H new ATOM 0 HG SER A 6 3.047 -3.295 8.603 1.00 0.00 H new ATOM 79 N GLY A 7 2.692 -4.799 5.087 1.00 0.00 N ATOM 80 CA GLY A 7 1.390 -5.379 4.684 1.00 0.00 C ATOM 81 C GLY A 7 0.622 -4.522 3.662 1.00 0.00 C ATOM 82 O GLY A 7 0.642 -4.809 2.462 1.00 0.00 O ATOM 0 H GLY A 7 3.470 -5.082 4.492 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.559 -6.369 4.261 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.771 -5.512 5.571 1.00 0.00 H new ATOM 86 N LYS A 8 -0.062 -3.486 4.167 1.00 0.00 N ATOM 87 CA LYS A 8 -0.861 -2.548 3.354 1.00 0.00 C ATOM 88 C LYS A 8 -0.041 -1.237 3.217 1.00 0.00 C ATOM 89 O LYS A 8 0.084 -0.448 4.162 1.00 0.00 O ATOM 90 CB LYS A 8 -2.218 -2.363 4.080 1.00 0.00 C ATOM 91 CG LYS A 8 -3.281 -1.586 3.274 1.00 0.00 C ATOM 92 CD LYS A 8 -4.545 -1.248 4.087 1.00 0.00 C ATOM 93 CE LYS A 8 -5.437 -2.460 4.424 1.00 0.00 C ATOM 94 NZ LYS A 8 -6.659 -2.038 5.140 1.00 0.00 N ATOM 0 H LYS A 8 -0.079 -3.270 5.164 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.071 -2.904 2.345 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.618 -3.346 4.330 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.043 -1.842 5.021 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.839 -0.661 2.903 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.566 -2.175 2.402 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.244 -0.766 5.017 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.137 -0.523 3.529 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.711 -2.980 3.506 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.878 -3.167 5.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.241 -2.873 5.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.395 -1.563 6.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.202 -1.381 4.543 1.00 0.00 H new ATOM 108 N LEU A 9 0.508 -1.033 2.012 1.00 0.00 N ATOM 109 CA LEU A 9 1.331 0.163 1.673 1.00 0.00 C ATOM 110 C LEU A 9 0.389 1.374 1.379 1.00 0.00 C ATOM 111 O LEU A 9 -0.046 1.585 0.243 1.00 0.00 O ATOM 112 CB LEU A 9 2.298 -0.144 0.489 1.00 0.00 C ATOM 113 CG LEU A 9 3.557 -1.016 0.777 1.00 0.00 C ATOM 114 CD1 LEU A 9 3.259 -2.511 1.010 1.00 0.00 C ATOM 115 CD2 LEU A 9 4.578 -0.892 -0.372 1.00 0.00 C ATOM 0 H LEU A 9 0.401 -1.686 1.236 1.00 0.00 H new ATOM 0 HA LEU A 9 1.962 0.427 2.522 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.721 -0.639 -0.293 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.638 0.808 0.081 1.00 0.00 H new ATOM 0 HG LEU A 9 3.963 -0.622 1.709 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.191 -3.042 1.203 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.595 -2.620 1.867 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.780 -2.929 0.125 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.450 -1.508 -0.152 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.121 -1.229 -1.303 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.886 0.149 -0.475 1.00 0.00 H new ATOM 127 N ILE A 10 0.068 2.149 2.435 1.00 0.00 N ATOM 128 CA ILE A 10 -0.838 3.329 2.344 1.00 0.00 C ATOM 129 C ILE A 10 -0.379 4.446 3.336 1.00 0.00 C ATOM 130 O ILE A 10 -1.043 4.726 4.338 1.00 0.00 O ATOM 131 CB ILE A 10 -2.348 2.874 2.444 1.00 0.00 C ATOM 132 CG1 ILE A 10 -3.388 3.983 2.114 1.00 0.00 C ATOM 133 CG2 ILE A 10 -2.747 2.198 3.783 1.00 0.00 C ATOM 134 CD1 ILE A 10 -3.293 4.561 0.696 1.00 0.00 C ATOM 0 H ILE A 10 0.425 1.981 3.376 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.768 3.800 1.364 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.388 2.119 1.659 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.389 3.576 2.258 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.269 4.796 2.830 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.801 1.923 3.752 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.143 1.303 3.933 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.577 2.892 4.606 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.058 5.326 0.563 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.308 5.004 0.549 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.445 3.765 -0.032 1.00 0.00 H new ATOM 146 N GLU A 11 0.767 5.096 3.045 1.00 0.00 N ATOM 147 CA GLU A 11 1.318 6.199 3.897 1.00 0.00 C ATOM 148 C GLU A 11 1.969 7.390 3.105 1.00 0.00 C ATOM 149 O GLU A 11 2.939 7.993 3.573 1.00 0.00 O ATOM 150 CB GLU A 11 2.215 5.617 5.032 1.00 0.00 C ATOM 151 CG GLU A 11 3.504 4.858 4.625 1.00 0.00 C ATOM 152 CD GLU A 11 3.355 3.340 4.391 1.00 0.00 C ATOM 153 OE1 GLU A 11 3.480 2.889 3.249 1.00 0.00 O ATOM 0 H GLU A 11 1.338 4.884 2.227 1.00 0.00 H new ATOM 0 HA GLU A 11 0.463 6.682 4.371 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.505 6.441 5.684 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.603 4.940 5.627 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.893 5.309 3.712 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.253 5.013 5.402 1.00 0.00 H new ATOM 160 N THR A 12 1.414 7.762 1.933 1.00 0.00 N ATOM 161 CA THR A 12 1.915 8.879 1.080 1.00 0.00 C ATOM 162 C THR A 12 0.681 9.304 0.204 1.00 0.00 C ATOM 163 O THR A 12 0.625 8.957 -0.982 1.00 0.00 O ATOM 164 CB THR A 12 3.176 8.481 0.235 1.00 0.00 C ATOM 165 OG1 THR A 12 4.217 7.978 1.065 1.00 0.00 O ATOM 166 CG2 THR A 12 3.789 9.648 -0.559 1.00 0.00 C ATOM 0 H THR A 12 0.596 7.295 1.541 1.00 0.00 H new ATOM 0 HA THR A 12 2.277 9.715 1.679 1.00 0.00 H new ATOM 0 HB THR A 12 2.803 7.727 -0.458 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.913 7.572 0.507 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.656 9.293 -1.117 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.048 10.045 -1.253 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.098 10.434 0.130 1.00 0.00 H new ATOM 174 N THR A 13 -0.326 10.021 0.766 1.00 0.00 N ATOM 175 CA THR A 13 -1.535 10.454 0.003 1.00 0.00 C ATOM 176 C THR A 13 -1.886 11.914 0.426 1.00 0.00 C ATOM 177 O THR A 13 -1.633 12.839 -0.352 1.00 0.00 O ATOM 178 CB THR A 13 -2.696 9.410 0.125 1.00 0.00 C ATOM 179 OG1 THR A 13 -2.256 8.119 -0.290 1.00 0.00 O ATOM 180 CG2 THR A 13 -3.934 9.744 -0.725 1.00 0.00 C ATOM 0 H THR A 13 -0.329 10.313 1.743 1.00 0.00 H new ATOM 0 HA THR A 13 -1.339 10.480 -1.069 1.00 0.00 H new ATOM 0 HB THR A 13 -2.976 9.435 1.178 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.994 7.479 -0.206 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.691 8.973 -0.584 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.337 10.709 -0.417 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.652 9.788 -1.777 1.00 0.00 H new ATOM 188 N ALA A 14 -2.449 12.132 1.636 1.00 0.00 N ATOM 189 CA ALA A 14 -2.818 13.482 2.125 1.00 0.00 C ATOM 190 C ALA A 14 -1.621 14.144 2.849 1.00 0.00 C ATOM 191 O ALA A 14 -1.408 14.061 4.059 1.00 0.00 O ATOM 192 CB ALA A 14 -4.067 13.353 3.019 1.00 0.00 C ATOM 193 OXT ALA A 14 -0.810 14.826 1.976 1.00 0.00 O ATOM 0 H ALA A 14 -2.659 11.384 2.297 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.064 14.140 1.291 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.353 14.338 3.388 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.887 12.930 2.439 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.845 12.700 3.863 1.00 0.00 H new TER 200 ALA A 14