USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, 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 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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 7.893 8.749 1.557 1.00 0.00 C HETATM 2 O ACE A 1 8.110 8.191 0.480 1.00 0.00 O HETATM 3 CH3 ACE A 1 8.983 9.571 2.236 1.00 0.00 C HETATM 0 H1 ACE A 1 8.643 10.600 2.352 1.00 0.00 H new HETATM 0 H2 ACE A 1 9.200 9.148 3.217 1.00 0.00 H new HETATM 0 H3 ACE A 1 9.886 9.553 1.625 1.00 0.00 H new ATOM 7 N ILE A 2 6.712 8.712 2.195 1.00 0.00 N ATOM 8 CA ILE A 2 5.537 7.946 1.682 1.00 0.00 C ATOM 9 C ILE A 2 4.866 8.738 0.510 1.00 0.00 C ATOM 10 O ILE A 2 4.189 9.746 0.737 1.00 0.00 O ATOM 11 CB ILE A 2 4.534 7.533 2.826 1.00 0.00 C ATOM 12 CG1 ILE A 2 5.179 6.814 4.055 1.00 0.00 C ATOM 13 CG2 ILE A 2 3.341 6.686 2.312 1.00 0.00 C ATOM 14 CD1 ILE A 2 5.974 5.524 3.776 1.00 0.00 C ATOM 0 H ILE A 2 6.533 9.202 3.072 1.00 0.00 H new ATOM 0 HA ILE A 2 5.886 6.995 1.279 1.00 0.00 H new ATOM 0 HB ILE A 2 4.171 8.499 3.178 1.00 0.00 H new ATOM 0 HG12 ILE A 2 5.845 7.521 4.550 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.385 6.576 4.763 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.687 6.434 3.147 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.781 7.258 1.572 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.715 5.770 1.855 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.367 5.129 4.713 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.318 4.784 3.317 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.801 5.745 3.101 1.00 0.00 H new ATOM 26 N TRP A 3 5.050 8.253 -0.734 1.00 0.00 N ATOM 27 CA TRP A 3 4.491 8.890 -1.967 1.00 0.00 C ATOM 28 C TRP A 3 3.045 8.499 -2.423 1.00 0.00 C ATOM 29 O TRP A 3 2.532 9.135 -3.349 1.00 0.00 O ATOM 30 CB TRP A 3 5.532 8.792 -3.129 1.00 0.00 C ATOM 31 CG TRP A 3 6.168 7.422 -3.449 1.00 0.00 C ATOM 32 CD1 TRP A 3 7.470 7.041 -3.056 1.00 0.00 C ATOM 33 CD2 TRP A 3 5.632 6.309 -4.076 1.00 0.00 C ATOM 34 NE1 TRP A 3 7.760 5.712 -3.409 1.00 0.00 N ATOM 35 CE2 TRP A 3 6.602 5.272 -4.029 1.00 0.00 C ATOM 36 CE3 TRP A 3 4.354 6.066 -4.643 1.00 0.00 C ATOM 37 CZ2 TRP A 3 6.290 3.984 -4.524 1.00 0.00 C ATOM 38 CZ3 TRP A 3 4.071 4.787 -5.126 1.00 0.00 C ATOM 39 CH2 TRP A 3 5.023 3.762 -5.065 1.00 0.00 C ATOM 0 H TRP A 3 5.589 7.408 -0.924 1.00 0.00 H new ATOM 0 HA TRP A 3 4.328 9.926 -1.671 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.047 9.150 -4.037 1.00 0.00 H new ATOM 0 HB3 TRP A 3 6.342 9.487 -2.905 1.00 0.00 H new ATOM 0 HD1 TRP A 3 8.161 7.694 -2.544 1.00 0.00 H new ATOM 0 HE1 TRP A 3 8.622 5.192 -3.246 1.00 0.00 H new ATOM 0 HE3 TRP A 3 3.617 6.853 -4.700 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.019 3.188 -4.484 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 3.100 4.585 -5.554 1.00 0.00 H new ATOM 0 HH2 TRP A 3 4.772 2.782 -5.443 1.00 0.00 H new ATOM 50 N GLY A 4 2.392 7.501 -1.806 1.00 0.00 N ATOM 51 CA GLY A 4 1.021 7.076 -2.188 1.00 0.00 C ATOM 52 C GLY A 4 0.860 5.558 -2.032 1.00 0.00 C ATOM 53 O GLY A 4 1.268 4.806 -2.922 1.00 0.00 O ATOM 0 H GLY A 4 2.789 6.965 -1.034 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.289 7.590 -1.565 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.820 7.364 -3.220 1.00 0.00 H new ATOM 57 N ASP A 5 0.270 5.119 -0.905 1.00 0.00 N ATOM 58 CA ASP A 5 0.059 3.672 -0.609 1.00 0.00 C ATOM 59 C ASP A 5 -1.323 3.469 0.074 1.00 0.00 C ATOM 60 O ASP A 5 -1.664 4.156 1.044 1.00 0.00 O ATOM 61 CB ASP A 5 1.191 3.107 0.298 1.00 0.00 C ATOM 62 CG ASP A 5 2.556 2.940 -0.400 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.800 1.917 -1.045 1.00 0.00 O ATOM 0 H ASP A 5 -0.074 5.742 -0.175 1.00 0.00 H new ATOM 0 HA ASP A 5 0.082 3.126 -1.552 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.315 3.769 1.155 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.877 2.138 0.687 1.00 0.00 H new ATOM 68 N SER A 6 -2.098 2.495 -0.440 1.00 0.00 N ATOM 69 CA SER A 6 -3.437 2.136 0.081 1.00 0.00 C ATOM 70 C SER A 6 -3.444 0.597 0.282 1.00 0.00 C ATOM 71 O SER A 6 -3.575 -0.170 -0.680 1.00 0.00 O ATOM 72 CB SER A 6 -4.557 2.621 -0.869 1.00 0.00 C ATOM 73 OG SER A 6 -4.609 4.044 -0.915 1.00 0.00 O ATOM 0 H SER A 6 -1.812 1.927 -1.238 1.00 0.00 H new ATOM 0 HA SER A 6 -3.636 2.631 1.031 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.384 2.228 -1.871 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.517 2.229 -0.534 1.00 0.00 H new ATOM 0 HG SER A 6 -5.324 4.326 -1.523 1.00 0.00 H new ATOM 79 N GLY A 7 -3.285 0.158 1.543 1.00 0.00 N ATOM 80 CA GLY A 7 -3.239 -1.283 1.897 1.00 0.00 C ATOM 81 C GLY A 7 -1.787 -1.733 2.138 1.00 0.00 C ATOM 82 O GLY A 7 -1.347 -1.820 3.288 1.00 0.00 O ATOM 0 H GLY A 7 -3.185 0.782 2.344 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.835 -1.463 2.792 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.681 -1.875 1.095 1.00 0.00 H new ATOM 86 N LYS A 8 -1.053 -2.007 1.043 1.00 0.00 N ATOM 87 CA LYS A 8 0.366 -2.429 1.092 1.00 0.00 C ATOM 88 C LYS A 8 1.263 -1.160 1.229 1.00 0.00 C ATOM 89 O LYS A 8 1.386 -0.375 0.283 1.00 0.00 O ATOM 90 CB LYS A 8 0.673 -3.276 -0.172 1.00 0.00 C ATOM 91 CG LYS A 8 2.068 -3.945 -0.178 1.00 0.00 C ATOM 92 CD LYS A 8 2.352 -4.853 -1.394 1.00 0.00 C ATOM 93 CE LYS A 8 2.485 -4.108 -2.739 1.00 0.00 C ATOM 94 NZ LYS A 8 2.831 -5.042 -3.831 1.00 0.00 N ATOM 0 H LYS A 8 -1.425 -1.943 0.096 1.00 0.00 H new ATOM 0 HA LYS A 8 0.577 -3.058 1.957 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.087 -4.051 -0.267 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.588 -2.637 -1.051 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.828 -3.165 -0.141 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.174 -4.537 0.731 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.272 -5.407 -1.209 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.550 -5.586 -1.478 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.548 -3.602 -2.972 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.252 -3.338 -2.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.915 -4.516 -4.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.737 -5.506 -3.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.086 -5.762 -3.921 1.00 0.00 H new ATOM 108 N LEU A 9 1.878 -0.981 2.413 1.00 0.00 N ATOM 109 CA LEU A 9 2.748 0.183 2.717 1.00 0.00 C ATOM 110 C LEU A 9 4.231 -0.160 2.404 1.00 0.00 C ATOM 111 O LEU A 9 4.970 -0.686 3.241 1.00 0.00 O ATOM 112 CB LEU A 9 2.486 0.618 4.188 1.00 0.00 C ATOM 113 CG LEU A 9 3.194 1.913 4.681 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.740 3.180 3.928 1.00 0.00 C ATOM 115 CD2 LEU A 9 2.975 2.104 6.194 1.00 0.00 C ATOM 0 H LEU A 9 1.789 -1.636 3.189 1.00 0.00 H new ATOM 0 HA LEU A 9 2.512 1.037 2.082 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.412 0.750 4.315 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.786 -0.201 4.842 1.00 0.00 H new ATOM 0 HG LEU A 9 4.255 1.778 4.470 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.272 4.047 4.320 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.959 3.070 2.866 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.668 3.320 4.065 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.477 3.014 6.522 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.908 2.184 6.400 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.385 1.249 6.732 1.00 0.00 H new ATOM 127 N ILE A 10 4.625 0.144 1.159 1.00 0.00 N ATOM 128 CA ILE A 10 6.010 -0.076 0.654 1.00 0.00 C ATOM 129 C ILE A 10 6.337 1.126 -0.287 1.00 0.00 C ATOM 130 O ILE A 10 6.233 1.027 -1.514 1.00 0.00 O ATOM 131 CB ILE A 10 6.222 -1.541 0.107 1.00 0.00 C ATOM 132 CG1 ILE A 10 7.710 -1.992 0.068 1.00 0.00 C ATOM 133 CG2 ILE A 10 5.481 -1.938 -1.197 1.00 0.00 C ATOM 134 CD1 ILE A 10 8.620 -1.326 -0.977 1.00 0.00 C ATOM 0 H ILE A 10 3.999 0.551 0.464 1.00 0.00 H new ATOM 0 HA ILE A 10 6.764 -0.062 1.441 1.00 0.00 H new ATOM 0 HB ILE A 10 5.708 -2.111 0.881 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.142 -1.816 1.053 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.732 -3.068 -0.102 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.721 -2.970 -1.452 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.406 -1.841 -1.048 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.795 -1.282 -2.008 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.628 -1.733 -0.894 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.231 -1.522 -1.976 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.647 -0.250 -0.803 1.00 0.00 H new HETATM 146 N DAB A 11 6.725 2.274 0.310 1.00 0.00 N HETATM 147 CA DAB A 11 7.061 3.519 -0.442 1.00 0.00 C HETATM 148 C DAB A 11 8.397 4.137 0.095 1.00 0.00 C HETATM 149 O DAB A 11 8.402 5.248 0.635 1.00 0.00 O HETATM 150 CB DAB A 11 5.864 4.510 -0.354 1.00 0.00 C HETATM 151 CG DAB A 11 4.594 4.121 -1.149 1.00 0.00 C HETATM 152 ND DAB A 11 3.405 3.970 -0.288 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.396 4.882 -1.904 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.775 3.186 -1.679 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.481 4.121 0.718 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.590 4.624 0.695 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.201 5.486 -0.703 1.00 0.00 H new HETATM 0 HA DAB A 11 7.226 3.289 -1.495 1.00 0.00 H new HETATM 0 H DAB A 11 7.340 1.947 1.055 1.00 0.00 H new ATOM 160 N THR A 12 9.543 3.434 -0.078 1.00 0.00 N ATOM 161 CA THR A 12 10.872 3.915 0.388 1.00 0.00 C ATOM 162 C THR A 12 11.613 4.574 -0.814 1.00 0.00 C ATOM 163 O THR A 12 12.154 3.872 -1.677 1.00 0.00 O ATOM 164 CB THR A 12 11.702 2.778 1.068 1.00 0.00 C ATOM 165 OG1 THR A 12 10.922 2.109 2.057 1.00 0.00 O ATOM 166 CG2 THR A 12 12.971 3.281 1.779 1.00 0.00 C ATOM 0 H THR A 12 9.575 2.525 -0.540 1.00 0.00 H new ATOM 0 HA THR A 12 10.736 4.666 1.166 1.00 0.00 H new ATOM 0 HB THR A 12 11.989 2.115 0.252 1.00 0.00 H new ATOM 0 HG1 THR A 12 11.457 1.400 2.471 1.00 0.00 H new ATOM 0 HG21 THR A 12 13.496 2.437 2.227 1.00 0.00 H new ATOM 0 HG22 THR A 12 13.623 3.771 1.056 1.00 0.00 H new ATOM 0 HG23 THR A 12 12.694 3.991 2.558 1.00 0.00 H new ATOM 174 N THR A 13 11.628 5.918 -0.855 1.00 0.00 N ATOM 175 CA THR A 13 12.302 6.696 -1.936 1.00 0.00 C ATOM 176 C THR A 13 13.689 7.206 -1.438 1.00 0.00 C ATOM 177 O THR A 13 13.782 7.913 -0.428 1.00 0.00 O ATOM 178 CB THR A 13 11.365 7.810 -2.492 1.00 0.00 C ATOM 179 OG1 THR A 13 11.970 8.418 -3.630 1.00 0.00 O ATOM 180 CG2 THR A 13 10.949 8.938 -1.528 1.00 0.00 C ATOM 0 H THR A 13 11.179 6.502 -0.149 1.00 0.00 H new ATOM 0 HA THR A 13 12.505 6.049 -2.789 1.00 0.00 H new ATOM 0 HB THR A 13 10.445 7.270 -2.716 1.00 0.00 H new ATOM 0 HG1 THR A 13 11.379 9.117 -3.980 1.00 0.00 H new ATOM 0 HG21 THR A 13 10.299 9.641 -2.049 1.00 0.00 H new ATOM 0 HG22 THR A 13 10.416 8.512 -0.678 1.00 0.00 H new ATOM 0 HG23 THR A 13 11.838 9.460 -1.174 1.00 0.00 H new ATOM 188 N ALA A 14 14.763 6.849 -2.168 1.00 0.00 N ATOM 189 CA ALA A 14 16.147 7.258 -1.820 1.00 0.00 C ATOM 190 C ALA A 14 16.489 8.626 -2.458 1.00 0.00 C ATOM 191 O ALA A 14 17.070 8.765 -3.535 1.00 0.00 O ATOM 192 CB ALA A 14 17.109 6.132 -2.247 1.00 0.00 C ATOM 193 OXT ALA A 14 16.054 9.672 -1.685 1.00 0.00 O ATOM 0 H ALA A 14 14.703 6.274 -3.009 1.00 0.00 H new ATOM 0 HA ALA A 14 16.249 7.400 -0.744 1.00 0.00 H new ATOM 0 HB1 ALA A 14 18.132 6.414 -1.999 1.00 0.00 H new ATOM 0 HB2 ALA A 14 16.849 5.213 -1.722 1.00 0.00 H new ATOM 0 HB3 ALA A 14 17.027 5.972 -3.322 1.00 0.00 H new TER 200 ALA A 14