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 43:sc= 0.219 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 88:sc= 0.0639 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 9.035 10.053 0.294 1.00 0.00 C HETATM 2 O ACE A 1 8.299 10.475 1.189 1.00 0.00 O HETATM 3 CH3 ACE A 1 10.547 10.027 0.487 1.00 0.00 C HETATM 0 H1 ACE A 1 10.907 9.002 0.402 1.00 0.00 H new HETATM 0 H2 ACE A 1 11.022 10.643 -0.277 1.00 0.00 H new HETATM 0 H3 ACE A 1 10.795 10.418 1.474 1.00 0.00 H new ATOM 7 N ILE A 2 8.588 9.570 -0.875 1.00 0.00 N ATOM 8 CA ILE A 2 7.144 9.515 -1.242 1.00 0.00 C ATOM 9 C ILE A 2 6.466 8.308 -0.510 1.00 0.00 C ATOM 10 O ILE A 2 6.776 7.150 -0.807 1.00 0.00 O ATOM 11 CB ILE A 2 6.919 9.556 -2.804 1.00 0.00 C ATOM 12 CG1 ILE A 2 7.479 8.346 -3.624 1.00 0.00 C ATOM 13 CG2 ILE A 2 7.398 10.894 -3.423 1.00 0.00 C ATOM 14 CD1 ILE A 2 6.407 7.332 -4.052 1.00 0.00 C ATOM 0 H ILE A 2 9.207 9.205 -1.599 1.00 0.00 H new ATOM 0 HA ILE A 2 6.643 10.417 -0.890 1.00 0.00 H new ATOM 0 HB ILE A 2 5.836 9.470 -2.893 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.982 8.725 -4.514 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.232 7.833 -3.026 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.225 10.880 -4.499 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.844 11.720 -2.977 1.00 0.00 H new ATOM 0 HG23 ILE A 2 8.463 11.024 -3.229 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.874 6.524 -4.615 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.919 6.923 -3.167 1.00 0.00 H new ATOM 0 HD13 ILE A 2 5.665 7.829 -4.678 1.00 0.00 H new ATOM 26 N TRP A 3 5.584 8.582 0.474 1.00 0.00 N ATOM 27 CA TRP A 3 4.873 7.528 1.250 1.00 0.00 C ATOM 28 C TRP A 3 3.346 7.789 1.147 1.00 0.00 C ATOM 29 O TRP A 3 2.772 8.581 1.902 1.00 0.00 O ATOM 30 CB TRP A 3 5.380 7.476 2.722 1.00 0.00 C ATOM 31 CG TRP A 3 6.519 6.474 2.952 1.00 0.00 C ATOM 32 CD1 TRP A 3 7.865 6.646 2.574 1.00 0.00 C ATOM 33 CD2 TRP A 3 6.456 5.218 3.533 1.00 0.00 C ATOM 34 NE1 TRP A 3 8.651 5.534 2.920 1.00 0.00 N ATOM 35 CE2 TRP A 3 7.757 4.658 3.510 1.00 0.00 C ATOM 36 CE3 TRP A 3 5.373 4.493 4.097 1.00 0.00 C ATOM 37 CZ2 TRP A 3 7.991 3.376 4.056 1.00 0.00 C ATOM 38 CZ3 TRP A 3 5.628 3.232 4.638 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.917 2.681 4.618 1.00 0.00 C ATOM 0 H TRP A 3 5.341 9.532 0.756 1.00 0.00 H new ATOM 0 HA TRP A 3 5.084 6.544 0.832 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.719 8.470 3.015 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.546 7.219 3.375 1.00 0.00 H new ATOM 0 HD1 TRP A 3 8.247 7.526 2.078 1.00 0.00 H new ATOM 0 HE1 TRP A 3 9.651 5.403 2.771 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.376 4.908 4.107 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.980 2.942 4.039 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 4.818 2.671 5.080 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.083 1.703 5.044 1.00 0.00 H new ATOM 50 N GLY A 4 2.709 7.101 0.190 1.00 0.00 N ATOM 51 CA GLY A 4 1.250 7.205 -0.044 1.00 0.00 C ATOM 52 C GLY A 4 0.754 5.944 -0.766 1.00 0.00 C ATOM 53 O GLY A 4 0.667 5.936 -1.997 1.00 0.00 O ATOM 0 H GLY A 4 3.182 6.458 -0.445 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.727 7.323 0.905 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.029 8.089 -0.642 1.00 0.00 H new ATOM 57 N ASP A 5 0.440 4.888 0.008 1.00 0.00 N ATOM 58 CA ASP A 5 -0.032 3.589 -0.547 1.00 0.00 C ATOM 59 C ASP A 5 -1.173 3.037 0.352 1.00 0.00 C ATOM 60 O ASP A 5 -0.956 2.725 1.529 1.00 0.00 O ATOM 61 CB ASP A 5 1.132 2.560 -0.635 1.00 0.00 C ATOM 62 CG ASP A 5 2.216 2.864 -1.687 1.00 0.00 C ATOM 63 OD1 ASP A 5 1.960 2.680 -2.881 1.00 0.00 O ATOM 0 H ASP A 5 0.503 4.902 1.026 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.406 3.752 -1.558 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.609 2.495 0.343 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.709 1.579 -0.849 1.00 0.00 H new ATOM 68 N SER A 6 -2.385 2.896 -0.224 1.00 0.00 N ATOM 69 CA SER A 6 -3.579 2.375 0.484 1.00 0.00 C ATOM 70 C SER A 6 -3.672 0.823 0.351 1.00 0.00 C ATOM 71 O SER A 6 -4.385 0.281 -0.500 1.00 0.00 O ATOM 72 CB SER A 6 -4.845 3.133 0.018 1.00 0.00 C ATOM 73 OG SER A 6 -5.126 2.951 -1.369 1.00 0.00 O ATOM 0 H SER A 6 -2.566 3.141 -1.197 1.00 0.00 H new ATOM 0 HA SER A 6 -3.489 2.565 1.554 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.700 2.795 0.603 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.720 4.197 0.221 1.00 0.00 H new ATOM 0 HG SER A 6 -5.004 2.008 -1.606 1.00 0.00 H new ATOM 79 N GLY A 7 -2.922 0.128 1.220 1.00 0.00 N ATOM 80 CA GLY A 7 -2.857 -1.352 1.242 1.00 0.00 C ATOM 81 C GLY A 7 -1.426 -1.790 1.591 1.00 0.00 C ATOM 82 O GLY A 7 -1.119 -2.013 2.766 1.00 0.00 O ATOM 0 H GLY A 7 -2.340 0.572 1.931 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.560 -1.748 1.975 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.147 -1.755 0.272 1.00 0.00 H new ATOM 86 N LYS A 8 -0.558 -1.897 0.566 1.00 0.00 N ATOM 87 CA LYS A 8 0.863 -2.282 0.737 1.00 0.00 C ATOM 88 C LYS A 8 1.683 -1.002 1.087 1.00 0.00 C ATOM 89 O LYS A 8 2.151 -0.288 0.194 1.00 0.00 O ATOM 90 CB LYS A 8 1.330 -3.001 -0.561 1.00 0.00 C ATOM 91 CG LYS A 8 2.746 -3.616 -0.475 1.00 0.00 C ATOM 92 CD LYS A 8 3.260 -4.255 -1.782 1.00 0.00 C ATOM 93 CE LYS A 8 3.665 -3.234 -2.864 1.00 0.00 C ATOM 94 NZ LYS A 8 4.202 -3.913 -4.062 1.00 0.00 N ATOM 0 H LYS A 8 -0.819 -1.720 -0.404 1.00 0.00 H new ATOM 0 HA LYS A 8 1.014 -2.982 1.559 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.618 -3.791 -0.801 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.306 -2.289 -1.386 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.446 -2.838 -0.169 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.750 -4.374 0.308 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.119 -4.885 -1.552 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.485 -4.907 -2.185 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.800 -2.631 -3.141 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.414 -2.552 -2.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.467 -3.203 -4.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.041 -4.469 -3.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.477 -4.546 -4.457 1.00 0.00 H new ATOM 108 N LEU A 9 1.857 -0.734 2.395 1.00 0.00 N ATOM 109 CA LEU A 9 2.579 0.464 2.902 1.00 0.00 C ATOM 110 C LEU A 9 4.130 0.314 2.946 1.00 0.00 C ATOM 111 O LEU A 9 4.744 0.142 4.001 1.00 0.00 O ATOM 112 CB LEU A 9 1.918 0.998 4.212 1.00 0.00 C ATOM 113 CG LEU A 9 1.954 0.165 5.531 1.00 0.00 C ATOM 114 CD1 LEU A 9 1.627 1.068 6.737 1.00 0.00 C ATOM 115 CD2 LEU A 9 0.997 -1.046 5.536 1.00 0.00 C ATOM 0 H LEU A 9 1.503 -1.339 3.136 1.00 0.00 H new ATOM 0 HA LEU A 9 2.457 1.253 2.160 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.378 1.962 4.431 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.869 1.190 3.985 1.00 0.00 H new ATOM 0 HG LEU A 9 2.967 -0.232 5.602 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.655 0.477 7.652 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.362 1.870 6.801 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.633 1.496 6.612 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.081 -1.573 6.487 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.028 -0.700 5.403 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.261 -1.722 4.722 1.00 0.00 H new ATOM 127 N ILE A 10 4.747 0.389 1.754 1.00 0.00 N ATOM 128 CA ILE A 10 6.222 0.312 1.566 1.00 0.00 C ATOM 129 C ILE A 10 6.581 0.919 0.169 1.00 0.00 C ATOM 130 O ILE A 10 7.002 0.204 -0.746 1.00 0.00 O ATOM 131 CB ILE A 10 6.863 -1.089 1.918 1.00 0.00 C ATOM 132 CG1 ILE A 10 8.418 -1.107 1.924 1.00 0.00 C ATOM 133 CG2 ILE A 10 6.341 -2.286 1.086 1.00 0.00 C ATOM 134 CD1 ILE A 10 9.072 -0.114 2.897 1.00 0.00 C ATOM 0 H ILE A 10 4.237 0.506 0.878 1.00 0.00 H new ATOM 0 HA ILE A 10 6.714 0.930 2.318 1.00 0.00 H new ATOM 0 HB ILE A 10 6.515 -1.227 2.942 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.754 -2.113 2.174 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.773 -0.893 0.916 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.844 -3.198 1.406 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.267 -2.392 1.236 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.544 -2.111 0.030 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.157 -0.200 2.830 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.772 0.901 2.637 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.752 -0.338 3.915 1.00 0.00 H new HETATM 146 N DAB A 11 6.416 2.252 0.013 1.00 0.00 N HETATM 147 CA DAB A 11 6.740 2.964 -1.265 1.00 0.00 C HETATM 148 C DAB A 11 8.244 3.375 -1.413 1.00 0.00 C HETATM 149 O DAB A 11 8.745 3.318 -2.540 1.00 0.00 O HETATM 150 CB DAB A 11 5.786 4.164 -1.548 1.00 0.00 C HETATM 151 CG DAB A 11 4.423 3.829 -2.195 1.00 0.00 C HETATM 152 ND DAB A 11 3.395 3.340 -1.252 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.044 4.721 -2.694 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.578 3.074 -2.966 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.615 3.248 -0.260 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.598 4.679 -0.606 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.307 4.867 -2.197 1.00 0.00 H new HETATM 0 HA DAB A 11 6.563 2.217 -2.039 1.00 0.00 H new ATOM 160 N THR A 12 8.954 3.805 -0.344 1.00 0.00 N ATOM 161 CA THR A 12 10.384 4.193 -0.410 1.00 0.00 C ATOM 162 C THR A 12 11.093 3.459 0.764 1.00 0.00 C ATOM 163 O THR A 12 11.026 3.894 1.919 1.00 0.00 O ATOM 164 CB THR A 12 10.569 5.742 -0.410 1.00 0.00 C ATOM 165 OG1 THR A 12 9.830 6.331 -1.476 1.00 0.00 O ATOM 166 CG2 THR A 12 12.030 6.192 -0.584 1.00 0.00 C ATOM 0 H THR A 12 8.552 3.893 0.589 1.00 0.00 H new ATOM 0 HA THR A 12 10.843 3.888 -1.350 1.00 0.00 H new ATOM 0 HB THR A 12 10.215 6.068 0.568 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.918 6.524 -1.174 1.00 0.00 H new ATOM 0 HG21 THR A 12 12.079 7.281 -0.574 1.00 0.00 H new ATOM 0 HG22 THR A 12 12.633 5.794 0.232 1.00 0.00 H new ATOM 0 HG23 THR A 12 12.415 5.820 -1.534 1.00 0.00 H new ATOM 174 N THR A 13 11.779 2.341 0.457 1.00 0.00 N ATOM 175 CA THR A 13 12.506 1.526 1.470 1.00 0.00 C ATOM 176 C THR A 13 13.896 2.154 1.809 1.00 0.00 C ATOM 177 O THR A 13 14.735 2.349 0.924 1.00 0.00 O ATOM 178 CB THR A 13 12.559 0.029 1.037 1.00 0.00 C ATOM 179 OG1 THR A 13 13.064 -0.751 2.116 1.00 0.00 O ATOM 180 CG2 THR A 13 13.379 -0.322 -0.220 1.00 0.00 C ATOM 0 H THR A 13 11.849 1.973 -0.492 1.00 0.00 H new ATOM 0 HA THR A 13 11.954 1.540 2.410 1.00 0.00 H new ATOM 0 HB THR A 13 11.526 -0.195 0.771 1.00 0.00 H new ATOM 0 HG1 THR A 13 13.098 -1.694 1.850 1.00 0.00 H new ATOM 0 HG21 THR A 13 13.326 -1.396 -0.401 1.00 0.00 H new ATOM 0 HG22 THR A 13 12.973 0.211 -1.080 1.00 0.00 H new ATOM 0 HG23 THR A 13 14.418 -0.030 -0.070 1.00 0.00 H new ATOM 188 N ALA A 14 14.111 2.475 3.098 1.00 0.00 N ATOM 189 CA ALA A 14 15.374 3.081 3.585 1.00 0.00 C ATOM 190 C ALA A 14 15.716 2.486 4.966 1.00 0.00 C ATOM 191 O ALA A 14 15.065 2.697 5.991 1.00 0.00 O ATOM 192 CB ALA A 14 15.234 4.615 3.640 1.00 0.00 C ATOM 193 OXT ALA A 14 16.828 1.686 4.926 1.00 0.00 O ATOM 0 H ALA A 14 13.420 2.324 3.833 1.00 0.00 H new ATOM 0 HA ALA A 14 16.192 2.853 2.901 1.00 0.00 H new ATOM 0 HB1 ALA A 14 16.166 5.053 3.999 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.014 4.996 2.643 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.423 4.882 4.318 1.00 0.00 H new TER 200 ALA A 14