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 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 34:sc= 0.186 USER MOD Single : A 13 THR OG1 : rot 89:sc= 0.64 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -4.303 -7.368 -8.180 1.00 0.00 C HETATM 2 O ACE A 1 -3.236 -7.278 -8.792 1.00 0.00 O HETATM 3 CH3 ACE A 1 -4.875 -8.734 -7.816 1.00 0.00 C HETATM 0 H1 ACE A 1 -4.973 -8.811 -6.733 1.00 0.00 H new HETATM 0 H2 ACE A 1 -5.855 -8.853 -8.278 1.00 0.00 H new HETATM 0 H3 ACE A 1 -4.207 -9.516 -8.176 1.00 0.00 H new ATOM 7 N ILE A 2 -5.032 -6.314 -7.785 1.00 0.00 N ATOM 8 CA ILE A 2 -4.630 -4.901 -8.055 1.00 0.00 C ATOM 9 C ILE A 2 -3.752 -4.422 -6.855 1.00 0.00 C ATOM 10 O ILE A 2 -4.253 -4.236 -5.742 1.00 0.00 O ATOM 11 CB ILE A 2 -5.860 -3.957 -8.331 1.00 0.00 C ATOM 12 CG1 ILE A 2 -6.886 -4.470 -9.389 1.00 0.00 C ATOM 13 CG2 ILE A 2 -5.432 -2.507 -8.682 1.00 0.00 C ATOM 14 CD1 ILE A 2 -6.352 -4.746 -10.806 1.00 0.00 C ATOM 0 H ILE A 2 -5.910 -6.401 -7.274 1.00 0.00 H new ATOM 0 HA ILE A 2 -4.049 -4.853 -8.976 1.00 0.00 H new ATOM 0 HB ILE A 2 -6.384 -3.965 -7.375 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -7.332 -5.390 -9.010 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -7.688 -3.736 -9.467 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -6.319 -1.900 -8.863 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.865 -2.084 -7.853 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.811 -2.518 -9.578 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.167 -5.096 -11.440 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.936 -3.829 -11.223 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.574 -5.509 -10.760 1.00 0.00 H new ATOM 26 N TRP A 3 -2.449 -4.207 -7.110 1.00 0.00 N ATOM 27 CA TRP A 3 -1.491 -3.753 -6.063 1.00 0.00 C ATOM 28 C TRP A 3 -1.509 -2.204 -5.927 1.00 0.00 C ATOM 29 O TRP A 3 -1.014 -1.485 -6.802 1.00 0.00 O ATOM 30 CB TRP A 3 -0.048 -4.271 -6.322 1.00 0.00 C ATOM 31 CG TRP A 3 0.162 -5.751 -5.980 1.00 0.00 C ATOM 32 CD1 TRP A 3 -0.048 -6.848 -6.843 1.00 0.00 C ATOM 33 CD2 TRP A 3 0.595 -6.297 -4.783 1.00 0.00 C ATOM 34 NE1 TRP A 3 0.253 -8.071 -6.214 1.00 0.00 N ATOM 35 CE2 TRP A 3 0.657 -7.704 -4.940 1.00 0.00 C ATOM 36 CE3 TRP A 3 0.942 -5.695 -3.543 1.00 0.00 C ATOM 37 CZ2 TRP A 3 1.087 -8.519 -3.867 1.00 0.00 C ATOM 38 CZ3 TRP A 3 1.355 -6.522 -2.498 1.00 0.00 C ATOM 39 CH2 TRP A 3 1.433 -7.911 -2.658 1.00 0.00 C ATOM 0 H TRP A 3 -2.027 -4.338 -8.029 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.821 -4.186 -5.119 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.199 -4.114 -7.372 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.651 -3.672 -5.738 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.397 -6.760 -7.861 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.189 -9.011 -6.606 1.00 0.00 H new ATOM 0 HE3 TRP A 3 0.887 -4.624 -3.413 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.147 -9.591 -3.980 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.620 -6.083 -1.548 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.766 -8.523 -1.833 1.00 0.00 H new ATOM 50 N GLY A 4 -2.084 -1.710 -4.814 1.00 0.00 N ATOM 51 CA GLY A 4 -2.157 -0.260 -4.523 1.00 0.00 C ATOM 52 C GLY A 4 -0.946 0.176 -3.679 1.00 0.00 C ATOM 53 O GLY A 4 -1.022 0.168 -2.446 1.00 0.00 O ATOM 0 H GLY A 4 -2.508 -2.296 -4.095 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.182 0.304 -5.455 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.081 -0.035 -3.990 1.00 0.00 H new HETATM 57 N DAB A 5 0.152 0.548 -4.364 1.00 0.00 N HETATM 58 CA DAB A 5 1.417 0.969 -3.707 1.00 0.00 C HETATM 59 C DAB A 5 1.685 2.478 -3.949 1.00 0.00 C HETATM 60 O DAB A 5 1.780 2.928 -5.096 1.00 0.00 O HETATM 61 CB DAB A 5 2.597 0.083 -4.216 1.00 0.00 C HETATM 62 CG DAB A 5 3.758 -0.116 -3.205 1.00 0.00 C HETATM 63 ND DAB A 5 3.390 -0.919 -2.013 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.590 -0.602 -3.714 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.112 0.861 -2.877 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.203 -0.896 -4.490 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.000 0.530 -5.125 1.00 0.00 H new HETATM 0 HA DAB A 5 1.327 0.827 -2.630 1.00 0.00 H new ATOM 71 N SER A 6 1.810 3.246 -2.853 1.00 0.00 N ATOM 72 CA SER A 6 2.077 4.709 -2.912 1.00 0.00 C ATOM 73 C SER A 6 2.775 5.159 -1.594 1.00 0.00 C ATOM 74 O SER A 6 2.125 5.689 -0.684 1.00 0.00 O ATOM 75 CB SER A 6 0.796 5.517 -3.252 1.00 0.00 C ATOM 76 OG SER A 6 -0.226 5.366 -2.272 1.00 0.00 O ATOM 0 H SER A 6 1.731 2.881 -1.904 1.00 0.00 H new ATOM 0 HA SER A 6 2.762 4.923 -3.732 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.051 6.573 -3.345 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.415 5.195 -4.221 1.00 0.00 H new ATOM 0 HG SER A 6 -1.009 5.895 -2.532 1.00 0.00 H new ATOM 82 N GLY A 7 4.100 4.938 -1.492 1.00 0.00 N ATOM 83 CA GLY A 7 4.886 5.317 -0.296 1.00 0.00 C ATOM 84 C GLY A 7 6.041 4.328 -0.071 1.00 0.00 C ATOM 85 O GLY A 7 7.080 4.438 -0.727 1.00 0.00 O ATOM 0 H GLY A 7 4.653 4.497 -2.227 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.282 6.325 -0.419 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.239 5.334 0.581 1.00 0.00 H new ATOM 89 N LYS A 8 5.859 3.382 0.868 1.00 0.00 N ATOM 90 CA LYS A 8 6.888 2.355 1.195 1.00 0.00 C ATOM 91 C LYS A 8 6.192 1.069 1.735 1.00 0.00 C ATOM 92 O LYS A 8 6.099 0.083 0.999 1.00 0.00 O ATOM 93 CB LYS A 8 8.005 2.946 2.113 1.00 0.00 C ATOM 94 CG LYS A 8 9.203 2.001 2.367 1.00 0.00 C ATOM 95 CD LYS A 8 10.278 2.631 3.274 1.00 0.00 C ATOM 96 CE LYS A 8 11.460 1.679 3.533 1.00 0.00 C ATOM 97 NZ LYS A 8 12.471 2.312 4.404 1.00 0.00 N ATOM 0 H LYS A 8 5.006 3.300 1.422 1.00 0.00 H new ATOM 0 HA LYS A 8 7.420 2.049 0.294 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.376 3.867 1.663 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.563 3.215 3.072 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.843 1.080 2.824 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.654 1.728 1.413 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.647 3.547 2.813 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.827 2.913 4.225 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.098 0.762 3.998 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.918 1.396 2.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.257 1.649 4.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.832 3.174 3.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.037 2.559 5.316 1.00 0.00 H new ATOM 111 N LEU A 9 5.705 1.076 2.994 1.00 0.00 N ATOM 112 CA LEU A 9 5.041 -0.107 3.619 1.00 0.00 C ATOM 113 C LEU A 9 3.546 -0.362 3.236 1.00 0.00 C ATOM 114 O LEU A 9 3.095 -1.498 3.415 1.00 0.00 O ATOM 115 CB LEU A 9 5.218 -0.060 5.170 1.00 0.00 C ATOM 116 CG LEU A 9 6.668 -0.035 5.740 1.00 0.00 C ATOM 117 CD1 LEU A 9 6.644 0.175 7.266 1.00 0.00 C ATOM 118 CD2 LEU A 9 7.476 -1.304 5.403 1.00 0.00 C ATOM 0 H LEU A 9 5.756 1.889 3.608 1.00 0.00 H new ATOM 0 HA LEU A 9 5.559 -0.965 3.190 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.699 0.825 5.539 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.709 -0.927 5.591 1.00 0.00 H new ATOM 0 HG LEU A 9 7.171 0.802 5.256 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.665 0.190 7.647 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.157 1.123 7.495 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.093 -0.639 7.737 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.476 -1.222 5.829 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.974 -2.177 5.821 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.550 -1.411 4.321 1.00 0.00 H new ATOM 130 N ILE A 10 2.775 0.626 2.720 1.00 0.00 N ATOM 131 CA ILE A 10 1.346 0.430 2.337 1.00 0.00 C ATOM 132 C ILE A 10 1.300 -0.146 0.885 1.00 0.00 C ATOM 133 O ILE A 10 1.545 0.564 -0.094 1.00 0.00 O ATOM 134 CB ILE A 10 0.466 1.709 2.585 1.00 0.00 C ATOM 135 CG1 ILE A 10 0.791 2.968 1.718 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.401 2.087 4.087 1.00 0.00 C ATOM 137 CD1 ILE A 10 -0.185 3.180 0.549 1.00 0.00 C ATOM 0 H ILE A 10 3.117 1.573 2.557 1.00 0.00 H new ATOM 0 HA ILE A 10 0.877 -0.304 2.992 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.517 1.390 2.238 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.777 3.851 2.356 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.803 2.875 1.323 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.217 2.976 4.212 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.032 1.261 4.652 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.407 2.290 4.455 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.103 4.072 -0.008 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.155 2.314 -0.112 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.196 3.305 0.937 1.00 0.00 H new ATOM 149 N ASP A 11 1.034 -1.459 0.777 1.00 0.00 N ATOM 150 CA ASP A 11 0.961 -2.189 -0.516 1.00 0.00 C ATOM 151 C ASP A 11 -0.206 -3.217 -0.399 1.00 0.00 C ATOM 152 O ASP A 11 0.011 -4.382 -0.048 1.00 0.00 O ATOM 153 CB ASP A 11 2.362 -2.816 -0.851 1.00 0.00 C ATOM 154 CG ASP A 11 3.058 -2.219 -2.088 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.243 -2.914 -3.089 1.00 0.00 O ATOM 0 H ASP A 11 0.861 -2.055 1.587 1.00 0.00 H new ATOM 0 HA ASP A 11 0.739 -1.535 -1.359 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.016 -2.691 0.012 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.237 -3.888 -1.004 1.00 0.00 H new ATOM 160 N THR A 12 -1.454 -2.783 -0.688 1.00 0.00 N ATOM 161 CA THR A 12 -2.661 -3.659 -0.606 1.00 0.00 C ATOM 162 C THR A 12 -2.780 -4.564 -1.867 1.00 0.00 C ATOM 163 O THR A 12 -2.962 -4.064 -2.980 1.00 0.00 O ATOM 164 CB THR A 12 -3.963 -2.828 -0.381 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.164 -1.871 -1.421 1.00 0.00 O ATOM 166 CG2 THR A 12 -4.031 -2.091 0.968 1.00 0.00 C ATOM 0 H THR A 12 -1.659 -1.828 -0.982 1.00 0.00 H new ATOM 0 HA THR A 12 -2.538 -4.306 0.262 1.00 0.00 H new ATOM 0 HB THR A 12 -4.753 -3.579 -0.386 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.834 -2.235 -2.269 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.970 -1.541 1.035 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.975 -2.815 1.781 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.196 -1.394 1.045 1.00 0.00 H new ATOM 174 N THR A 13 -2.707 -5.893 -1.673 1.00 0.00 N ATOM 175 CA THR A 13 -2.793 -6.893 -2.782 1.00 0.00 C ATOM 176 C THR A 13 -4.125 -6.965 -3.600 1.00 0.00 C ATOM 177 O THR A 13 -4.059 -7.215 -4.806 1.00 0.00 O ATOM 178 CB THR A 13 -2.317 -8.288 -2.267 1.00 0.00 C ATOM 179 OG1 THR A 13 -2.107 -9.159 -3.373 1.00 0.00 O ATOM 180 CG2 THR A 13 -3.238 -9.013 -1.266 1.00 0.00 C ATOM 0 H THR A 13 -2.587 -6.315 -0.752 1.00 0.00 H new ATOM 0 HA THR A 13 -2.113 -6.516 -3.545 1.00 0.00 H new ATOM 0 HB THR A 13 -1.405 -8.060 -1.715 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.187 -9.061 -3.696 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.793 -9.968 -0.988 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.363 -8.398 -0.375 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.211 -9.186 -1.726 1.00 0.00 H new ATOM 188 N ALA A 14 -5.303 -6.773 -2.971 1.00 0.00 N ATOM 189 CA ALA A 14 -6.614 -6.834 -3.665 1.00 0.00 C ATOM 190 C ALA A 14 -6.951 -5.587 -4.518 1.00 0.00 C ATOM 191 O ALA A 14 -7.414 -5.667 -5.656 1.00 0.00 O ATOM 192 CB ALA A 14 -7.707 -7.089 -2.612 1.00 0.00 C ATOM 193 OXT ALA A 14 -6.698 -4.399 -3.874 1.00 0.00 O ATOM 0 H ALA A 14 -5.377 -6.572 -1.974 1.00 0.00 H new ATOM 0 HA ALA A 14 -6.560 -7.650 -4.385 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -8.680 -7.137 -3.102 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.509 -8.033 -2.104 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.707 -6.278 -1.884 1.00 0.00 H new TER 200 ALA A 14