USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 91 hydrogens (42 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 1 HIS H2 : A 1 HIS N : A 12 DGL C :(NH2R) USER MOD NoAdj-H: A 2 DPR H : A 2 DPR N : A 1 HIS C :(H bumps) USER MOD NoAdj-H: A 3 DVA H2 : A 3 DVA N : A 2 DPR C :(H bumps) USER MOD NoAdj-H: A 3 DVA H : A 3 DVA N : A 2 DPR C :(H bumps) USER MOD NoAdj-H: A 7 DPR H : A 7 DPR N : A 6 PRO C :(H bumps) USER MOD NoAdj-H: A 9 DLY H2 : A 9 DLY N : A 8 GLU C :(H bumps) USER MOD NoAdj-H: A 12 DGL HE2 : A 12 DGL OE2 : A 12 DGL CD :(short bond) USER MOD NoAdj-H: A 12 DGL H2 : A 12 DGL N : A 11 CYS C :(H bumps) USER MOD Single : A 1 HIS : no HD1:sc= -0.0657 X(o=-0.066,f=-0.53) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 39.867 25.095 35.729 1.00 0.00 N ATOM 2 CA HIS A 1 41.021 24.476 36.346 1.00 0.00 C ATOM 3 C HIS A 1 41.758 23.601 35.341 1.00 0.00 C ATOM 4 O HIS A 1 41.170 22.655 34.799 1.00 0.00 O ATOM 5 CB HIS A 1 40.604 23.671 37.571 1.00 0.00 C ATOM 6 CG HIS A 1 41.670 23.511 38.615 1.00 0.00 C ATOM 7 ND1 HIS A 1 42.835 22.763 38.523 1.00 0.00 N ATOM 8 CD2 HIS A 1 41.724 24.298 39.730 1.00 0.00 C ATOM 9 CE1 HIS A 1 43.574 23.056 39.609 1.00 0.00 C ATOM 10 NE2 HIS A 1 42.927 23.987 40.327 1.00 0.00 N ATOM 0 H1 HIS A 1 39.376 25.688 36.428 1.00 0.00 H new ATOM 0 H3 HIS A 1 39.220 24.357 35.385 1.00 0.00 H new ATOM 0 HA HIS A 1 41.703 25.261 36.674 1.00 0.00 H new ATOM 0 HB2 HIS A 1 39.739 24.153 38.027 1.00 0.00 H new ATOM 0 HB3 HIS A 1 40.283 22.681 37.245 1.00 0.00 H new ATOM 0 HD2 HIS A 1 40.985 25.009 40.070 1.00 0.00 H new ATOM 0 HE1 HIS A 1 44.528 22.616 39.860 1.00 0.00 H new ATOM 0 HE2 HIS A 1 43.275 24.404 41.190 1.00 0.00 H new HETATM 19 N DPR A 2 43.024 23.836 35.014 1.00 0.00 N HETATM 20 CA DPR A 2 43.812 22.960 34.174 1.00 0.00 C HETATM 21 CB DPR A 2 45.261 23.253 34.576 1.00 0.00 C HETATM 22 CG DPR A 2 45.266 24.690 35.102 1.00 0.00 C HETATM 23 CD DPR A 2 43.887 24.731 35.759 1.00 0.00 C HETATM 24 C DPR A 2 43.523 23.315 32.716 1.00 0.00 C HETATM 25 O DPR A 2 43.949 22.479 31.923 1.00 0.00 O HETATM 0 HG3 DPR A 2 46.073 24.872 35.812 1.00 0.00 H new HETATM 0 HG2 DPR A 2 45.371 25.426 34.305 1.00 0.00 H new HETATM 0 HD3 DPR A 2 43.488 25.745 35.750 1.00 0.00 H new HETATM 0 HD2 DPR A 2 43.950 24.423 36.803 1.00 0.00 H new HETATM 0 HB3 DPR A 2 45.603 22.556 35.341 1.00 0.00 H new HETATM 0 HB2 DPR A 2 45.932 23.146 33.724 1.00 0.00 H new HETATM 0 HA DPR A 2 43.593 21.898 34.289 1.00 0.00 H new HETATM 33 N DVA A 3 42.804 24.359 32.312 1.00 0.00 N HETATM 34 CA DVA A 3 42.488 24.686 30.937 1.00 0.00 C HETATM 35 CB DVA A 3 43.140 26.003 30.530 1.00 0.00 C HETATM 36 CG1 DVA A 3 42.563 27.237 31.208 1.00 0.00 C HETATM 37 CG2 DVA A 3 44.647 25.891 30.738 1.00 0.00 C HETATM 38 C DVA A 3 40.996 24.599 30.615 1.00 0.00 C HETATM 39 O DVA A 3 40.150 24.844 31.471 1.00 0.00 O HETATM 0 HG23 DVA A 3 44.855 25.685 31.788 1.00 0.00 H new HETATM 0 HG22 DVA A 3 45.040 25.080 30.125 1.00 0.00 H new HETATM 0 HG21 DVA A 3 45.125 26.828 30.450 1.00 0.00 H new HETATM 0 HG13 DVA A 3 41.504 27.323 30.966 1.00 0.00 H new HETATM 0 HG12 DVA A 3 42.682 27.148 32.288 1.00 0.00 H new HETATM 0 HG11 DVA A 3 43.089 28.125 30.857 1.00 0.00 H new HETATM 0 HB DVA A 3 42.915 26.160 29.475 1.00 0.00 H new HETATM 0 HA DVA A 3 42.928 23.912 30.308 1.00 0.00 H new ATOM 49 N CYS A 4 40.695 24.255 29.365 1.00 0.00 N ATOM 50 CA CYS A 4 39.340 23.900 28.997 1.00 0.00 C ATOM 51 C CYS A 4 39.312 22.568 28.273 1.00 0.00 C ATOM 52 O CYS A 4 40.348 21.928 28.089 1.00 0.00 O ATOM 53 CB CYS A 4 38.762 24.988 28.099 1.00 0.00 C ATOM 54 SG CYS A 4 36.951 24.973 27.994 1.00 0.00 S ATOM 0 H CYS A 4 41.369 24.217 28.601 1.00 0.00 H new ATOM 0 HA CYS A 4 38.740 23.810 29.903 1.00 0.00 H new ATOM 0 HB2 CYS A 4 39.086 25.961 28.469 1.00 0.00 H new ATOM 0 HB3 CYS A 4 39.175 24.875 27.097 1.00 0.00 H new ATOM 59 N ILE A 5 38.143 22.149 27.751 1.00 0.00 N ATOM 60 CA ILE A 5 37.906 21.110 26.774 1.00 0.00 C ATOM 61 C ILE A 5 36.833 21.552 25.791 1.00 0.00 C ATOM 62 O ILE A 5 35.798 22.080 26.193 1.00 0.00 O ATOM 63 CB ILE A 5 37.462 19.813 27.431 1.00 0.00 C ATOM 64 CG1 ILE A 5 38.593 19.159 28.223 1.00 0.00 C ATOM 65 CG2 ILE A 5 36.962 18.741 26.456 1.00 0.00 C ATOM 66 CD1 ILE A 5 39.830 18.672 27.481 1.00 0.00 C ATOM 0 H ILE A 5 37.267 22.582 28.042 1.00 0.00 H new ATOM 0 HA ILE A 5 38.847 20.934 26.253 1.00 0.00 H new ATOM 0 HB ILE A 5 36.640 20.132 28.071 1.00 0.00 H new ATOM 0 HG12 ILE A 5 38.922 19.874 28.977 1.00 0.00 H new ATOM 0 HG13 ILE A 5 38.171 18.306 28.755 1.00 0.00 H new ATOM 0 HG21 ILE A 5 36.667 17.852 27.013 1.00 0.00 H new ATOM 0 HG22 ILE A 5 36.104 19.124 25.903 1.00 0.00 H new ATOM 0 HG23 ILE A 5 37.759 18.484 25.758 1.00 0.00 H new ATOM 0 HD11 ILE A 5 40.532 18.235 28.191 1.00 0.00 H new ATOM 0 HD12 ILE A 5 39.541 17.920 26.747 1.00 0.00 H new ATOM 0 HD13 ILE A 5 40.304 19.512 26.973 1.00 0.00 H new ATOM 78 N PRO A 6 36.972 21.461 24.466 1.00 0.00 N ATOM 79 CA PRO A 6 35.999 21.930 23.505 1.00 0.00 C ATOM 80 C PRO A 6 34.792 21.012 23.313 1.00 0.00 C ATOM 81 O PRO A 6 35.021 19.825 23.542 1.00 0.00 O ATOM 82 CB PRO A 6 36.696 21.909 22.146 1.00 0.00 C ATOM 83 CG PRO A 6 38.060 21.251 22.364 1.00 0.00 C ATOM 84 CD PRO A 6 37.977 20.672 23.776 1.00 0.00 C ATOM 0 HA PRO A 6 35.649 22.897 23.866 1.00 0.00 H new ATOM 0 HB2 PRO A 6 36.108 21.350 21.418 1.00 0.00 H new ATOM 0 HB3 PRO A 6 36.812 22.920 21.754 1.00 0.00 H new ATOM 0 HG2 PRO A 6 38.249 20.472 21.625 1.00 0.00 H new ATOM 0 HG3 PRO A 6 38.870 21.976 22.278 1.00 0.00 H new ATOM 0 HD2 PRO A 6 37.699 19.618 23.751 1.00 0.00 H new ATOM 0 HD3 PRO A 6 38.940 20.735 24.282 1.00 0.00 H new HETATM 92 N DPR A 7 33.585 21.432 22.914 1.00 0.00 N HETATM 93 CA DPR A 7 32.424 20.571 22.859 1.00 0.00 C HETATM 94 CB DPR A 7 31.423 21.317 21.988 1.00 0.00 C HETATM 95 CG DPR A 7 31.756 22.785 22.232 1.00 0.00 C HETATM 96 CD DPR A 7 33.280 22.746 22.391 1.00 0.00 C HETATM 97 C DPR A 7 31.850 20.315 24.252 1.00 0.00 C HETATM 98 O DPR A 7 31.807 21.142 25.165 1.00 0.00 O HETATM 0 HG3 DPR A 7 31.449 23.417 21.398 1.00 0.00 H new HETATM 0 HG2 DPR A 7 31.263 23.172 23.124 1.00 0.00 H new HETATM 0 HD3 DPR A 7 33.623 23.527 23.070 1.00 0.00 H new HETATM 0 HD2 DPR A 7 33.778 22.913 21.436 1.00 0.00 H new HETATM 0 HB3 DPR A 7 31.531 21.051 20.936 1.00 0.00 H new HETATM 0 HB2 DPR A 7 30.396 21.087 22.271 1.00 0.00 H new HETATM 0 HA DPR A 7 32.671 19.589 22.455 1.00 0.00 H new ATOM 106 N GLU A 8 31.529 19.063 24.555 1.00 0.00 N ATOM 107 CA GLU A 8 30.869 18.786 25.826 1.00 0.00 C ATOM 108 C GLU A 8 31.904 18.840 26.939 1.00 0.00 C ATOM 109 O GLU A 8 32.612 17.849 27.062 1.00 0.00 O ATOM 110 CB GLU A 8 30.066 17.493 25.748 1.00 0.00 C ATOM 111 CG GLU A 8 29.220 17.266 26.993 1.00 0.00 C ATOM 112 CD GLU A 8 28.225 16.145 26.750 1.00 0.00 C ATOM 113 OE1 GLU A 8 28.558 15.100 26.154 1.00 0.00 O ATOM 114 OE2 GLU A 8 27.076 16.326 27.215 1.00 0.00 O ATOM 0 H GLU A 8 31.706 18.251 23.964 1.00 0.00 H new ATOM 0 HA GLU A 8 30.127 19.549 26.060 1.00 0.00 H new ATOM 0 HB2 GLU A 8 29.419 17.521 24.871 1.00 0.00 H new ATOM 0 HB3 GLU A 8 30.747 16.652 25.615 1.00 0.00 H new ATOM 0 HG2 GLU A 8 29.862 17.016 27.838 1.00 0.00 H new ATOM 0 HG3 GLU A 8 28.691 18.182 27.255 1.00 0.00 H new HETATM 121 N DLY A 9 31.932 19.910 27.741 1.00 0.00 N HETATM 122 CA DLY A 9 32.654 20.063 28.987 1.00 0.00 C HETATM 123 C DLY A 9 32.742 21.499 29.466 1.00 0.00 C HETATM 124 O DLY A 9 31.909 22.321 29.078 1.00 0.00 O HETATM 125 CB DLY A 9 32.002 19.179 30.040 1.00 0.00 C HETATM 126 CG DLY A 9 30.479 19.202 30.207 1.00 0.00 C HETATM 127 CD DLY A 9 30.079 18.204 31.289 1.00 0.00 C HETATM 128 CE DLY A 9 28.681 18.483 31.831 1.00 0.00 C HETATM 129 NZ DLY A 9 28.706 19.453 32.939 1.00 0.00 N HETATM 0 HZ2 DLY A 9 27.836 19.730 33.394 1.00 0.00 H new HETATM 0 HZ1 DLY A 9 29.593 19.848 33.251 1.00 0.00 H new HETATM 0 HG3 DLY A 9 30.146 20.204 30.478 1.00 0.00 H new HETATM 0 HG2 DLY A 9 29.994 18.949 29.264 1.00 0.00 H new HETATM 0 HE3 DLY A 9 28.050 18.865 31.028 1.00 0.00 H new HETATM 0 HE2 DLY A 9 28.232 17.551 32.174 1.00 0.00 H new HETATM 0 HD3 DLY A 9 30.116 17.193 30.882 1.00 0.00 H new HETATM 0 HD2 DLY A 9 30.800 18.245 32.106 1.00 0.00 H new HETATM 0 HB3 DLY A 9 32.292 18.150 29.827 1.00 0.00 H new HETATM 0 HB2 DLY A 9 32.440 19.441 31.003 1.00 0.00 H new HETATM 0 HA DLY A 9 33.685 19.754 28.812 1.00 0.00 H new HETATM 0 H DLY A 9 31.541 20.728 27.274 1.00 0.00 H new ATOM 143 N VAL A 10 33.645 21.858 30.378 1.00 0.00 N ATOM 144 CA VAL A 10 33.780 23.175 30.968 1.00 0.00 C ATOM 145 C VAL A 10 35.206 23.717 30.969 1.00 0.00 C ATOM 146 O VAL A 10 36.114 22.896 31.098 1.00 0.00 O ATOM 147 CB VAL A 10 33.160 23.175 32.364 1.00 0.00 C ATOM 148 CG1 VAL A 10 31.699 22.726 32.368 1.00 0.00 C ATOM 149 CG2 VAL A 10 34.022 22.394 33.354 1.00 0.00 C ATOM 0 H VAL A 10 34.334 21.199 30.739 1.00 0.00 H new ATOM 0 HA VAL A 10 33.233 23.870 30.331 1.00 0.00 H new ATOM 0 HB VAL A 10 33.142 24.211 32.703 1.00 0.00 H new ATOM 0 HG11 VAL A 10 31.315 22.747 33.388 1.00 0.00 H new ATOM 0 HG12 VAL A 10 31.110 23.398 31.744 1.00 0.00 H new ATOM 0 HG13 VAL A 10 31.629 21.712 31.975 1.00 0.00 H new ATOM 0 HG21 VAL A 10 33.554 22.413 34.338 1.00 0.00 H new ATOM 0 HG22 VAL A 10 34.118 21.362 33.017 1.00 0.00 H new ATOM 0 HG23 VAL A 10 35.010 22.849 33.414 1.00 0.00 H new ATOM 159 N CYS A 11 35.312 25.040 31.001 1.00 0.00 N ATOM 160 CA CYS A 11 36.573 25.716 31.228 1.00 0.00 C ATOM 161 C CYS A 11 36.791 26.035 32.700 1.00 0.00 C ATOM 162 O CYS A 11 35.872 26.322 33.455 1.00 0.00 O ATOM 163 CB CYS A 11 36.655 26.954 30.340 1.00 0.00 C ATOM 164 SG CYS A 11 36.346 26.831 28.563 1.00 0.00 S ATOM 0 H CYS A 11 34.521 25.671 30.869 1.00 0.00 H new ATOM 0 HA CYS A 11 37.387 25.046 30.952 1.00 0.00 H new ATOM 0 HB2 CYS A 11 35.950 27.683 30.739 1.00 0.00 H new ATOM 0 HB3 CYS A 11 37.653 27.374 30.465 1.00 0.00 H new HETATM 169 N DGL A 12 38.075 26.063 33.081 1.00 0.00 N HETATM 170 CA DGL A 12 38.634 26.638 34.290 1.00 0.00 C HETATM 171 C DGL A 12 39.913 25.885 34.659 1.00 0.00 C HETATM 172 O DGL A 12 40.951 26.032 34.020 1.00 0.00 O HETATM 173 CB DGL A 12 38.924 28.130 34.246 1.00 0.00 C HETATM 174 CG DGL A 12 37.730 29.038 33.950 1.00 0.00 C HETATM 175 CD DGL A 12 38.056 30.510 34.142 1.00 0.00 C HETATM 176 OE1 DGL A 12 37.421 31.373 33.495 1.00 0.00 O HETATM 177 OE2 DGL A 12 38.805 30.822 35.084 1.00 0.00 O HETATM 0 HG3 DGL A 12 37.398 28.874 32.925 1.00 0.00 H new HETATM 0 HG2 DGL A 12 36.900 28.765 34.602 1.00 0.00 H new HETATM 0 HB3 DGL A 12 39.350 28.425 35.205 1.00 0.00 H new HETATM 0 HB2 DGL A 12 39.687 28.309 33.489 1.00 0.00 H new HETATM 0 HA DGL A 12 37.855 26.526 35.044 1.00 0.00 H new HETATM 0 H DGL A 12 38.542 25.279 32.626 1.00 0.00 H new TER 184 DGL A 12