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 5 DAB HD2 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB HD1 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB H2 : A 5 DAB 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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -6.410 3.972 -1.804 1.00 0.00 C HETATM 2 O ACE A 1 -5.789 4.721 -2.561 1.00 0.00 O HETATM 3 CH3 ACE A 1 -7.830 4.315 -1.368 1.00 0.00 C HETATM 0 H1 ACE A 1 -8.509 3.524 -1.686 1.00 0.00 H new HETATM 0 H2 ACE A 1 -7.865 4.408 -0.283 1.00 0.00 H new HETATM 0 H3 ACE A 1 -8.133 5.258 -1.823 1.00 0.00 H new ATOM 7 N ILE A 2 -5.921 2.822 -1.318 1.00 0.00 N ATOM 8 CA ILE A 2 -4.550 2.322 -1.639 1.00 0.00 C ATOM 9 C ILE A 2 -4.699 1.395 -2.883 1.00 0.00 C ATOM 10 O ILE A 2 -5.159 0.255 -2.764 1.00 0.00 O ATOM 11 CB ILE A 2 -3.858 1.593 -0.428 1.00 0.00 C ATOM 12 CG1 ILE A 2 -3.941 2.316 0.951 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.392 1.193 -0.748 1.00 0.00 C ATOM 14 CD1 ILE A 2 -3.261 3.691 1.067 1.00 0.00 C ATOM 0 H ILE A 2 -6.448 2.208 -0.697 1.00 0.00 H new ATOM 0 HA ILE A 2 -3.886 3.159 -1.854 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.463 0.695 -0.306 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.994 2.437 1.206 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.505 1.659 1.703 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.954 0.693 0.116 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.378 0.518 -1.604 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.814 2.087 -0.981 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.395 4.079 2.077 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.196 3.589 0.856 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.709 4.380 0.351 1.00 0.00 H new ATOM 26 N TRP A 3 -4.304 1.896 -4.066 1.00 0.00 N ATOM 27 CA TRP A 3 -4.404 1.126 -5.338 1.00 0.00 C ATOM 28 C TRP A 3 -2.971 0.734 -5.783 1.00 0.00 C ATOM 29 O TRP A 3 -2.277 1.506 -6.455 1.00 0.00 O ATOM 30 CB TRP A 3 -5.203 1.930 -6.403 1.00 0.00 C ATOM 31 CG TRP A 3 -6.685 2.154 -6.049 1.00 0.00 C ATOM 32 CD1 TRP A 3 -7.231 3.335 -5.502 1.00 0.00 C ATOM 33 CD2 TRP A 3 -7.728 1.245 -6.084 1.00 0.00 C ATOM 34 NE1 TRP A 3 -8.597 3.187 -5.194 1.00 0.00 N ATOM 35 CE2 TRP A 3 -8.882 1.881 -5.559 1.00 0.00 C ATOM 36 CE3 TRP A 3 -7.778 -0.114 -6.485 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -10.092 1.158 -5.426 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -8.983 -0.805 -6.349 1.00 0.00 C ATOM 39 CH2 TRP A 3 -10.123 -0.180 -5.827 1.00 0.00 C ATOM 0 H TRP A 3 -3.911 2.831 -4.178 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.968 0.204 -5.198 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.725 2.899 -6.543 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -5.145 1.405 -7.356 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.669 4.243 -5.339 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -9.230 3.880 -4.795 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.903 -0.604 -6.887 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -10.974 1.632 -5.022 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -9.038 -1.840 -6.652 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -11.041 -0.742 -5.733 1.00 0.00 H new ATOM 50 N GLY A 4 -2.538 -0.474 -5.377 1.00 0.00 N ATOM 51 CA GLY A 4 -1.191 -0.995 -5.699 1.00 0.00 C ATOM 52 C GLY A 4 -0.190 -0.723 -4.560 1.00 0.00 C ATOM 53 O GLY A 4 -0.034 -1.556 -3.664 1.00 0.00 O ATOM 0 H GLY A 4 -3.105 -1.114 -4.821 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.250 -2.068 -5.884 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.832 -0.532 -6.618 1.00 0.00 H new HETATM 57 N DAB A 5 0.485 0.440 -4.618 1.00 0.00 N HETATM 58 CA DAB A 5 1.478 0.849 -3.591 1.00 0.00 C HETATM 59 C DAB A 5 1.448 2.389 -3.414 1.00 0.00 C HETATM 60 O DAB A 5 1.593 3.142 -4.385 1.00 0.00 O HETATM 61 CB DAB A 5 2.905 0.341 -3.962 1.00 0.00 C HETATM 62 CG DAB A 5 3.948 0.327 -2.810 1.00 0.00 C HETATM 63 ND DAB A 5 3.571 -0.510 -1.646 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.900 -0.029 -3.204 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.107 1.350 -2.469 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.817 -0.671 -4.357 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.292 0.965 -4.768 1.00 0.00 H new HETATM 0 HA DAB A 5 1.212 0.390 -2.639 1.00 0.00 H new HETATM 0 H DAB A 5 -0.087 1.145 -5.084 1.00 0.00 H new ATOM 71 N SER A 6 1.279 2.843 -2.160 1.00 0.00 N ATOM 72 CA SER A 6 1.242 4.290 -1.818 1.00 0.00 C ATOM 73 C SER A 6 2.446 4.602 -0.883 1.00 0.00 C ATOM 74 O SER A 6 2.320 4.591 0.347 1.00 0.00 O ATOM 75 CB SER A 6 -0.127 4.653 -1.197 1.00 0.00 C ATOM 76 OG SER A 6 -1.194 4.459 -2.123 1.00 0.00 O ATOM 0 H SER A 6 1.164 2.228 -1.354 1.00 0.00 H new ATOM 0 HA SER A 6 1.342 4.910 -2.709 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.298 4.042 -0.311 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.114 5.693 -0.869 1.00 0.00 H new ATOM 0 HG SER A 6 -2.044 4.696 -1.697 1.00 0.00 H new ATOM 82 N GLY A 7 3.624 4.866 -1.481 1.00 0.00 N ATOM 83 CA GLY A 7 4.858 5.176 -0.726 1.00 0.00 C ATOM 84 C GLY A 7 5.828 3.984 -0.692 1.00 0.00 C ATOM 85 O GLY A 7 6.661 3.839 -1.590 1.00 0.00 O ATOM 0 H GLY A 7 3.749 4.871 -2.493 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.354 6.034 -1.179 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.597 5.460 0.293 1.00 0.00 H new ATOM 89 N LYS A 8 5.718 3.154 0.360 1.00 0.00 N ATOM 90 CA LYS A 8 6.592 1.957 0.541 1.00 0.00 C ATOM 91 C LYS A 8 5.946 0.903 1.492 1.00 0.00 C ATOM 92 O LYS A 8 5.608 -0.189 1.026 1.00 0.00 O ATOM 93 CB LYS A 8 8.047 2.361 0.953 1.00 0.00 C ATOM 94 CG LYS A 8 9.102 1.230 1.021 1.00 0.00 C ATOM 95 CD LYS A 8 9.427 0.570 -0.337 1.00 0.00 C ATOM 96 CE LYS A 8 10.528 -0.500 -0.223 1.00 0.00 C ATOM 97 NZ LYS A 8 10.807 -1.115 -1.538 1.00 0.00 N ATOM 0 H LYS A 8 5.034 3.282 1.106 1.00 0.00 H new ATOM 0 HA LYS A 8 6.682 1.463 -0.426 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.402 3.112 0.247 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.001 2.839 1.931 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.022 1.635 1.443 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.747 0.461 1.708 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.523 0.115 -0.742 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.742 1.337 -1.044 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.438 -0.049 0.172 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.220 -1.270 0.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.552 -1.833 -1.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.942 -1.564 -1.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.123 -0.382 -2.204 1.00 0.00 H new ATOM 111 N LEU A 9 5.790 1.201 2.804 1.00 0.00 N ATOM 112 CA LEU A 9 5.202 0.255 3.801 1.00 0.00 C ATOM 113 C LEU A 9 3.724 -0.187 3.578 1.00 0.00 C ATOM 114 O LEU A 9 3.410 -1.357 3.820 1.00 0.00 O ATOM 115 CB LEU A 9 5.549 0.700 5.257 1.00 0.00 C ATOM 116 CG LEU A 9 4.859 1.904 5.973 1.00 0.00 C ATOM 117 CD1 LEU A 9 4.841 3.219 5.170 1.00 0.00 C ATOM 118 CD2 LEU A 9 3.462 1.579 6.537 1.00 0.00 C ATOM 0 H LEU A 9 6.064 2.097 3.206 1.00 0.00 H new ATOM 0 HA LEU A 9 5.701 -0.696 3.617 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.386 -0.171 5.892 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.619 0.907 5.269 1.00 0.00 H new ATOM 0 HG LEU A 9 5.518 2.082 6.823 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.341 3.994 5.751 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.864 3.529 4.956 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.305 3.066 4.233 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.049 2.465 7.019 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.805 1.268 5.725 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.543 0.774 7.267 1.00 0.00 H new ATOM 130 N ILE A 10 2.837 0.720 3.122 1.00 0.00 N ATOM 131 CA ILE A 10 1.406 0.399 2.847 1.00 0.00 C ATOM 132 C ILE A 10 1.319 -0.037 1.348 1.00 0.00 C ATOM 133 O ILE A 10 1.322 0.795 0.434 1.00 0.00 O ATOM 134 CB ILE A 10 0.449 1.548 3.327 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.061 1.190 3.234 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.680 2.926 2.657 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.535 0.015 4.106 1.00 0.00 C ATOM 0 H ILE A 10 3.082 1.692 2.932 1.00 0.00 H new ATOM 0 HA ILE A 10 1.036 -0.440 3.436 1.00 0.00 H new ATOM 0 HB ILE A 10 0.729 1.643 4.376 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.640 2.073 3.505 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.296 0.962 2.194 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.031 3.649 3.057 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.696 3.264 2.862 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.538 2.835 1.580 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.604 -0.141 3.957 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.994 -0.888 3.824 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.344 0.240 5.155 1.00 0.00 H new ATOM 149 N ASP A 11 1.272 -1.365 1.126 1.00 0.00 N ATOM 150 CA ASP A 11 1.236 -1.969 -0.231 1.00 0.00 C ATOM 151 C ASP A 11 0.083 -3.013 -0.346 1.00 0.00 C ATOM 152 O ASP A 11 0.306 -4.222 -0.228 1.00 0.00 O ATOM 153 CB ASP A 11 2.673 -2.521 -0.557 1.00 0.00 C ATOM 154 CG ASP A 11 3.398 -1.840 -1.733 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.756 -2.508 -2.706 1.00 0.00 O ATOM 0 H ASP A 11 1.258 -2.054 1.878 1.00 0.00 H new ATOM 0 HA ASP A 11 0.997 -1.228 -0.994 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.292 -2.421 0.335 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.593 -3.587 -0.771 1.00 0.00 H new ATOM 160 N THR A 12 -1.156 -2.528 -0.568 1.00 0.00 N ATOM 161 CA THR A 12 -2.364 -3.385 -0.739 1.00 0.00 C ATOM 162 C THR A 12 -3.070 -3.001 -2.080 1.00 0.00 C ATOM 163 O THR A 12 -3.137 -1.829 -2.465 1.00 0.00 O ATOM 164 CB THR A 12 -3.283 -3.350 0.520 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.301 -4.337 0.383 1.00 0.00 O ATOM 166 CG2 THR A 12 -3.976 -2.015 0.850 1.00 0.00 C ATOM 0 H THR A 12 -1.355 -1.530 -0.635 1.00 0.00 H new ATOM 0 HA THR A 12 -2.077 -4.433 -0.819 1.00 0.00 H new ATOM 0 HB THR A 12 -2.594 -3.531 1.345 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.881 -4.321 1.173 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.583 -2.132 1.748 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.222 -1.246 1.019 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.614 -1.721 0.017 1.00 0.00 H new ATOM 174 N THR A 13 -3.618 -4.011 -2.779 1.00 0.00 N ATOM 175 CA THR A 13 -4.321 -3.818 -4.086 1.00 0.00 C ATOM 176 C THR A 13 -5.680 -3.049 -4.019 1.00 0.00 C ATOM 177 O THR A 13 -5.895 -2.163 -4.849 1.00 0.00 O ATOM 178 CB THR A 13 -4.471 -5.161 -4.867 1.00 0.00 C ATOM 179 OG1 THR A 13 -5.201 -6.120 -4.105 1.00 0.00 O ATOM 180 CG2 THR A 13 -3.144 -5.803 -5.310 1.00 0.00 C ATOM 0 H THR A 13 -3.593 -4.982 -2.467 1.00 0.00 H new ATOM 0 HA THR A 13 -3.659 -3.154 -4.641 1.00 0.00 H new ATOM 0 HB THR A 13 -5.012 -4.883 -5.772 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.282 -6.951 -4.617 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.349 -6.731 -5.844 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.609 -5.117 -5.966 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.533 -6.017 -4.433 1.00 0.00 H new ATOM 188 N ALA A 14 -6.582 -3.374 -3.069 1.00 0.00 N ATOM 189 CA ALA A 14 -7.897 -2.701 -2.938 1.00 0.00 C ATOM 190 C ALA A 14 -7.792 -1.356 -2.180 1.00 0.00 C ATOM 191 O ALA A 14 -7.400 -1.265 -1.010 1.00 0.00 O ATOM 192 CB ALA A 14 -8.872 -3.663 -2.235 1.00 0.00 C ATOM 193 OXT ALA A 14 -8.182 -0.297 -2.979 1.00 0.00 O ATOM 0 H ALA A 14 -6.424 -4.104 -2.375 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.270 -2.458 -3.933 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.845 -3.183 -2.131 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.977 -4.572 -2.828 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -8.485 -3.917 -1.248 1.00 0.00 H new TER 200 ALA A 14