USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, 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 NoAdj-H: A 5 DAB H : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot -155:sc= 0.389 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 58:sc= 1.13 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 2.421 -7.375 -2.238 1.00 0.00 C HETATM 2 O ACE A 1 2.152 -6.443 -1.479 1.00 0.00 O HETATM 3 CH3 ACE A 1 2.268 -8.819 -1.770 1.00 0.00 C HETATM 0 H1 ACE A 1 1.551 -9.335 -2.409 1.00 0.00 H new HETATM 0 H2 ACE A 1 3.232 -9.324 -1.826 1.00 0.00 H new HETATM 0 H3 ACE A 1 1.911 -8.832 -0.740 1.00 0.00 H new ATOM 7 N ILE A 2 2.863 -7.222 -3.495 1.00 0.00 N ATOM 8 CA ILE A 2 3.069 -5.882 -4.129 1.00 0.00 C ATOM 9 C ILE A 2 1.837 -5.679 -5.065 1.00 0.00 C ATOM 10 O ILE A 2 1.788 -6.202 -6.183 1.00 0.00 O ATOM 11 CB ILE A 2 4.488 -5.722 -4.807 1.00 0.00 C ATOM 12 CG1 ILE A 2 5.673 -5.534 -3.806 1.00 0.00 C ATOM 13 CG2 ILE A 2 4.574 -4.519 -5.788 1.00 0.00 C ATOM 14 CD1 ILE A 2 5.923 -6.654 -2.789 1.00 0.00 C ATOM 0 H ILE A 2 3.090 -8.006 -4.107 1.00 0.00 H new ATOM 0 HA ILE A 2 3.105 -5.077 -3.395 1.00 0.00 H new ATOM 0 HB ILE A 2 4.589 -6.672 -5.332 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.585 -5.396 -4.386 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.504 -4.609 -3.254 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.575 -4.470 -6.216 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.844 -4.648 -6.587 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.364 -3.595 -5.250 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.773 -6.391 -2.160 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.038 -6.785 -2.167 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.136 -7.584 -3.317 1.00 0.00 H new ATOM 26 N TRP A 3 0.848 -4.919 -4.567 1.00 0.00 N ATOM 27 CA TRP A 3 -0.406 -4.615 -5.313 1.00 0.00 C ATOM 28 C TRP A 3 -1.002 -3.298 -4.740 1.00 0.00 C ATOM 29 O TRP A 3 -1.545 -3.284 -3.633 1.00 0.00 O ATOM 30 CB TRP A 3 -1.412 -5.807 -5.350 1.00 0.00 C ATOM 31 CG TRP A 3 -1.965 -6.345 -4.018 1.00 0.00 C ATOM 32 CD1 TRP A 3 -1.292 -7.213 -3.132 1.00 0.00 C ATOM 33 CD2 TRP A 3 -3.208 -6.127 -3.449 1.00 0.00 C ATOM 34 NE1 TRP A 3 -2.081 -7.537 -2.014 1.00 0.00 N ATOM 35 CE2 TRP A 3 -3.268 -6.860 -2.235 1.00 0.00 C ATOM 36 CE3 TRP A 3 -4.317 -5.354 -3.876 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -4.443 -6.830 -1.447 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -5.463 -5.336 -3.079 1.00 0.00 C ATOM 39 CH2 TRP A 3 -5.525 -6.065 -1.884 1.00 0.00 C ATOM 0 H TRP A 3 0.885 -4.495 -3.640 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.173 -4.464 -6.367 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.261 -5.505 -5.963 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.925 -6.635 -5.865 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.291 -7.584 -3.293 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.836 -8.133 -1.223 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.276 -4.792 -4.797 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.501 -7.389 -0.525 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.316 -4.750 -3.389 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -6.427 -6.034 -1.290 1.00 0.00 H new ATOM 50 N GLY A 4 -0.884 -2.187 -5.491 1.00 0.00 N ATOM 51 CA GLY A 4 -1.391 -0.862 -5.050 1.00 0.00 C ATOM 52 C GLY A 4 -0.498 -0.211 -3.972 1.00 0.00 C ATOM 53 O GLY A 4 -0.880 -0.184 -2.799 1.00 0.00 O ATOM 0 H GLY A 4 -0.441 -2.175 -6.410 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.456 -0.198 -5.912 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.402 -0.976 -4.658 1.00 0.00 H new HETATM 57 N DAB A 5 0.669 0.315 -4.389 1.00 0.00 N HETATM 58 CA DAB A 5 1.652 0.938 -3.459 1.00 0.00 C HETATM 59 C DAB A 5 1.563 2.486 -3.462 1.00 0.00 C HETATM 60 O DAB A 5 1.654 3.124 -4.515 1.00 0.00 O HETATM 61 CB DAB A 5 3.098 0.436 -3.781 1.00 0.00 C HETATM 62 CG DAB A 5 4.042 0.250 -2.558 1.00 0.00 C HETATM 63 ND DAB A 5 3.574 -0.750 -1.566 1.00 0.00 N HETATM 0 HG3 DAB A 5 5.027 -0.047 -2.917 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.161 1.211 -2.058 1.00 0.00 H new HETATM 0 HB3 DAB A 5 3.022 -0.517 -4.305 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.562 1.143 -4.469 1.00 0.00 H new HETATM 0 HA DAB A 5 1.400 0.623 -2.447 1.00 0.00 H new ATOM 71 N SER A 6 1.397 3.070 -2.263 1.00 0.00 N ATOM 72 CA SER A 6 1.321 4.544 -2.074 1.00 0.00 C ATOM 73 C SER A 6 2.342 4.953 -0.969 1.00 0.00 C ATOM 74 O SER A 6 1.974 5.186 0.187 1.00 0.00 O ATOM 75 CB SER A 6 -0.137 5.000 -1.812 1.00 0.00 C ATOM 76 OG SER A 6 -0.707 4.399 -0.652 1.00 0.00 O ATOM 0 H SER A 6 1.311 2.542 -1.394 1.00 0.00 H new ATOM 0 HA SER A 6 1.606 5.071 -2.985 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.159 6.084 -1.701 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.750 4.756 -2.680 1.00 0.00 H new ATOM 0 HG SER A 6 -1.683 4.379 -0.740 1.00 0.00 H new ATOM 82 N GLY A 7 3.635 5.031 -1.343 1.00 0.00 N ATOM 83 CA GLY A 7 4.726 5.391 -0.410 1.00 0.00 C ATOM 84 C GLY A 7 5.819 4.309 -0.404 1.00 0.00 C ATOM 85 O GLY A 7 6.736 4.359 -1.227 1.00 0.00 O ATOM 0 H GLY A 7 3.953 4.848 -2.295 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.158 6.349 -0.701 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.325 5.514 0.596 1.00 0.00 H new ATOM 89 N LYS A 8 5.718 3.348 0.534 1.00 0.00 N ATOM 90 CA LYS A 8 6.706 2.236 0.661 1.00 0.00 C ATOM 91 C LYS A 8 6.065 0.986 1.341 1.00 0.00 C ATOM 92 O LYS A 8 5.862 -0.024 0.662 1.00 0.00 O ATOM 93 CB LYS A 8 8.031 2.725 1.329 1.00 0.00 C ATOM 94 CG LYS A 8 9.199 1.711 1.274 1.00 0.00 C ATOM 95 CD LYS A 8 10.509 2.192 1.934 1.00 0.00 C ATOM 96 CE LYS A 8 11.253 3.293 1.150 1.00 0.00 C ATOM 97 NZ LYS A 8 12.522 3.652 1.815 1.00 0.00 N ATOM 0 H LYS A 8 4.964 3.311 1.220 1.00 0.00 H new ATOM 0 HA LYS A 8 6.994 1.906 -0.337 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.347 3.648 0.843 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.828 2.967 2.372 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.882 0.788 1.759 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.402 1.469 0.231 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.282 2.565 2.933 1.00 0.00 H new ATOM 0 HD3 LYS A 8 11.175 1.338 2.056 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.455 2.949 0.136 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.620 4.176 1.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.003 4.394 1.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.324 4.002 2.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 13.134 2.813 1.872 1.00 0.00 H new ATOM 111 N LEU A 9 5.756 1.037 2.657 1.00 0.00 N ATOM 112 CA LEU A 9 5.161 -0.108 3.407 1.00 0.00 C ATOM 113 C LEU A 9 3.671 -0.447 3.069 1.00 0.00 C ATOM 114 O LEU A 9 3.335 -1.635 3.088 1.00 0.00 O ATOM 115 CB LEU A 9 5.471 0.123 4.924 1.00 0.00 C ATOM 116 CG LEU A 9 5.156 -0.972 5.986 1.00 0.00 C ATOM 117 CD1 LEU A 9 3.674 -1.035 6.408 1.00 0.00 C ATOM 118 CD2 LEU A 9 5.696 -2.370 5.624 1.00 0.00 C ATOM 0 H LEU A 9 5.909 1.866 3.232 1.00 0.00 H new ATOM 0 HA LEU A 9 5.632 -1.033 3.075 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.535 0.345 5.001 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.935 1.023 5.225 1.00 0.00 H new ATOM 0 HG LEU A 9 5.713 -0.639 6.862 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.540 -1.823 7.149 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.377 -0.078 6.838 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.056 -1.249 5.536 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.436 -3.076 6.413 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.254 -2.698 4.683 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.780 -2.326 5.520 1.00 0.00 H new ATOM 130 N ILE A 10 2.789 0.531 2.754 1.00 0.00 N ATOM 131 CA ILE A 10 1.355 0.263 2.432 1.00 0.00 C ATOM 132 C ILE A 10 1.192 -0.242 0.958 1.00 0.00 C ATOM 133 O ILE A 10 1.039 0.551 0.026 1.00 0.00 O ATOM 134 CB ILE A 10 0.457 1.487 2.850 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.075 1.214 2.766 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.772 2.818 2.119 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.616 0.198 3.787 1.00 0.00 C ATOM 0 H ILE A 10 3.041 1.519 2.714 1.00 0.00 H new ATOM 0 HA ILE A 10 0.982 -0.566 3.033 1.00 0.00 H new ATOM 0 HB ILE A 10 0.734 1.612 3.897 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.604 2.157 2.901 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.310 0.857 1.763 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.100 3.598 2.477 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.803 3.108 2.319 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.634 2.685 1.046 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.690 0.078 3.647 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.121 -0.762 3.642 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.420 0.558 4.797 1.00 0.00 H new ATOM 149 N ASP A 11 1.242 -1.576 0.773 1.00 0.00 N ATOM 150 CA ASP A 11 1.105 -2.234 -0.560 1.00 0.00 C ATOM 151 C ASP A 11 -0.138 -3.180 -0.559 1.00 0.00 C ATOM 152 O ASP A 11 -0.029 -4.409 -0.596 1.00 0.00 O ATOM 153 CB ASP A 11 2.475 -2.887 -0.945 1.00 0.00 C ATOM 154 CG ASP A 11 3.393 -2.048 -1.868 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.874 -2.569 -2.876 1.00 0.00 O ATOM 0 H ASP A 11 1.378 -2.236 1.539 1.00 0.00 H new ATOM 0 HA ASP A 11 0.895 -1.519 -1.356 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.020 -3.107 -0.027 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.275 -3.840 -1.434 1.00 0.00 H new ATOM 160 N THR A 12 -1.335 -2.560 -0.522 1.00 0.00 N ATOM 161 CA THR A 12 -2.652 -3.250 -0.521 1.00 0.00 C ATOM 162 C THR A 12 -3.684 -2.233 -1.104 1.00 0.00 C ATOM 163 O THR A 12 -4.181 -2.439 -2.214 1.00 0.00 O ATOM 164 CB THR A 12 -3.017 -3.940 0.837 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.323 -4.499 0.759 1.00 0.00 O ATOM 166 CG2 THR A 12 -2.952 -3.091 2.121 1.00 0.00 C ATOM 0 H THR A 12 -1.421 -1.544 -0.491 1.00 0.00 H new ATOM 0 HA THR A 12 -2.642 -4.130 -1.164 1.00 0.00 H new ATOM 0 HB THR A 12 -2.223 -4.679 0.946 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.362 -5.137 0.016 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.231 -3.705 2.978 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.938 -2.716 2.258 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.641 -2.251 2.037 1.00 0.00 H new ATOM 174 N THR A 13 -3.986 -1.141 -0.370 1.00 0.00 N ATOM 175 CA THR A 13 -4.921 -0.074 -0.811 1.00 0.00 C ATOM 176 C THR A 13 -4.037 1.175 -1.105 1.00 0.00 C ATOM 177 O THR A 13 -3.367 1.701 -0.206 1.00 0.00 O ATOM 178 CB THR A 13 -6.004 0.175 0.283 1.00 0.00 C ATOM 179 OG1 THR A 13 -6.723 -1.028 0.541 1.00 0.00 O ATOM 180 CG2 THR A 13 -7.049 1.240 -0.095 1.00 0.00 C ATOM 0 H THR A 13 -3.587 -0.970 0.553 1.00 0.00 H new ATOM 0 HA THR A 13 -5.478 -0.343 -1.709 1.00 0.00 H new ATOM 0 HB THR A 13 -5.449 0.529 1.152 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.400 -0.863 1.230 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.765 1.352 0.719 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.550 2.192 -0.273 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.573 0.930 -0.999 1.00 0.00 H new ATOM 188 N ALA A 14 -4.057 1.660 -2.362 1.00 0.00 N ATOM 189 CA ALA A 14 -3.256 2.838 -2.783 1.00 0.00 C ATOM 190 C ALA A 14 -3.915 4.175 -2.353 1.00 0.00 C ATOM 191 O ALA A 14 -4.534 4.923 -3.110 1.00 0.00 O ATOM 192 CB ALA A 14 -3.019 2.751 -4.302 1.00 0.00 C ATOM 193 OXT ALA A 14 -3.722 4.433 -1.019 1.00 0.00 O ATOM 0 H ALA A 14 -4.620 1.256 -3.110 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.291 2.823 -2.276 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.432 3.609 -4.628 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.480 1.833 -4.534 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.978 2.749 -4.820 1.00 0.00 H new TER 200 ALA A 14