USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=2 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 H1 : A 1 HIS N : A 12 DGL C :(NH2R) 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 H2 : A 12 DGL N : A 11 CYS C :(H bumps) USER MOD NoAdj-H: A 12 DGL H : A 12 DGL N : A 11 CYS C :(H bumps) USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ -171:sc= 0 (180deg=-0.0774) USER MOD Single : A 12 DGL OE2 : rot 175:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 39.828 25.341 35.759 1.00 0.00 N ATOM 2 CA HIS A 1 41.099 25.252 36.453 1.00 0.00 C ATOM 3 C HIS A 1 41.837 24.061 35.853 1.00 0.00 C ATOM 4 O HIS A 1 41.265 22.968 35.759 1.00 0.00 O ATOM 5 CB HIS A 1 40.994 25.052 37.952 1.00 0.00 C ATOM 6 CG HIS A 1 40.137 26.113 38.583 1.00 0.00 C ATOM 7 ND1 HIS A 1 40.559 27.418 38.717 1.00 0.00 N ATOM 8 CD2 HIS A 1 38.903 25.986 39.163 1.00 0.00 C ATOM 9 CE1 HIS A 1 39.621 28.071 39.420 1.00 0.00 C ATOM 10 NE2 HIS A 1 38.592 27.238 39.651 1.00 0.00 N ATOM 0 H3 HIS A 1 39.350 26.226 36.023 1.00 0.00 H new ATOM 0 HA HIS A 1 41.614 26.204 36.322 1.00 0.00 H new ATOM 0 HB2 HIS A 1 40.573 24.069 38.162 1.00 0.00 H new ATOM 0 HB3 HIS A 1 41.990 25.074 38.395 1.00 0.00 H new ATOM 0 HD2 HIS A 1 38.300 25.092 39.225 1.00 0.00 H new ATOM 0 HE1 HIS A 1 39.683 29.098 39.747 1.00 0.00 H new ATOM 0 HE2 HIS A 1 37.719 27.492 40.114 1.00 0.00 H new HETATM 19 N DPR A 2 43.037 24.272 35.317 1.00 0.00 N HETATM 20 CA DPR A 2 43.754 23.247 34.597 1.00 0.00 C HETATM 21 CB DPR A 2 45.230 23.650 34.487 1.00 0.00 C HETATM 22 CG DPR A 2 45.316 24.827 35.458 1.00 0.00 C HETATM 23 CD DPR A 2 43.911 25.388 35.618 1.00 0.00 C HETATM 24 C DPR A 2 43.300 22.844 33.203 1.00 0.00 C HETATM 25 O DPR A 2 43.669 21.749 32.827 1.00 0.00 O HETATM 0 HG3 DPR A 2 45.712 24.503 36.420 1.00 0.00 H new HETATM 0 HG2 DPR A 2 45.993 25.591 35.076 1.00 0.00 H new HETATM 0 HD3 DPR A 2 43.737 26.222 34.939 1.00 0.00 H new HETATM 0 HD2 DPR A 2 43.745 25.760 36.629 1.00 0.00 H new HETATM 0 HB3 DPR A 2 45.897 22.836 34.773 1.00 0.00 H new HETATM 0 HB2 DPR A 2 45.498 23.940 33.471 1.00 0.00 H new HETATM 0 HA DPR A 2 43.547 22.367 35.206 1.00 0.00 H new HETATM 33 N DVA A 3 42.550 23.708 32.513 1.00 0.00 N HETATM 34 CA DVA A 3 42.348 23.671 31.083 1.00 0.00 C HETATM 35 CB DVA A 3 43.076 24.818 30.392 1.00 0.00 C HETATM 36 CG1 DVA A 3 42.382 26.166 30.605 1.00 0.00 C HETATM 37 CG2 DVA A 3 44.516 25.003 30.884 1.00 0.00 C HETATM 38 C DVA A 3 40.879 23.643 30.692 1.00 0.00 C HETATM 39 O DVA A 3 40.044 23.853 31.573 1.00 0.00 O HETATM 0 HG23 DVA A 3 44.511 25.214 31.953 1.00 0.00 H new HETATM 0 HG22 DVA A 3 45.084 24.092 30.696 1.00 0.00 H new HETATM 0 HG21 DVA A 3 44.978 25.835 30.353 1.00 0.00 H new HETATM 0 HG13 DVA A 3 41.370 26.121 30.204 1.00 0.00 H new HETATM 0 HG12 DVA A 3 42.340 26.389 31.671 1.00 0.00 H new HETATM 0 HG11 DVA A 3 42.941 26.948 30.092 1.00 0.00 H new HETATM 0 HB DVA A 3 43.066 24.532 29.340 1.00 0.00 H new HETATM 0 HA DVA A 3 42.779 22.731 30.738 1.00 0.00 H new ATOM 49 N CYS A 4 40.580 23.477 29.402 1.00 0.00 N ATOM 50 CA CYS A 4 39.252 23.517 28.837 1.00 0.00 C ATOM 51 C CYS A 4 39.005 22.495 27.747 1.00 0.00 C ATOM 52 O CYS A 4 39.881 22.359 26.885 1.00 0.00 O ATOM 53 CB CYS A 4 38.957 24.932 28.320 1.00 0.00 C ATOM 54 SG CYS A 4 37.232 25.438 28.057 1.00 0.00 S ATOM 0 H CYS A 4 41.299 23.304 28.700 1.00 0.00 H new ATOM 0 HA CYS A 4 38.568 23.251 29.643 1.00 0.00 H new ATOM 0 HB2 CYS A 4 39.402 25.637 29.022 1.00 0.00 H new ATOM 0 HB3 CYS A 4 39.482 25.051 27.372 1.00 0.00 H new ATOM 59 N ILE A 5 37.864 21.797 27.688 1.00 0.00 N ATOM 60 CA ILE A 5 37.479 20.952 26.576 1.00 0.00 C ATOM 61 C ILE A 5 36.352 21.622 25.806 1.00 0.00 C ATOM 62 O ILE A 5 35.304 21.776 26.419 1.00 0.00 O ATOM 63 CB ILE A 5 37.034 19.578 27.080 1.00 0.00 C ATOM 64 CG1 ILE A 5 38.025 18.941 28.049 1.00 0.00 C ATOM 65 CG2 ILE A 5 36.796 18.536 25.990 1.00 0.00 C ATOM 66 CD1 ILE A 5 39.476 18.797 27.581 1.00 0.00 C ATOM 0 H ILE A 5 37.172 21.812 28.437 1.00 0.00 H new ATOM 0 HA ILE A 5 38.335 20.812 25.916 1.00 0.00 H new ATOM 0 HB ILE A 5 36.091 19.821 27.570 1.00 0.00 H new ATOM 0 HG12 ILE A 5 38.024 19.529 28.967 1.00 0.00 H new ATOM 0 HG13 ILE A 5 37.654 17.949 28.306 1.00 0.00 H new ATOM 0 HG21 ILE A 5 36.484 17.597 26.447 1.00 0.00 H new ATOM 0 HG22 ILE A 5 36.016 18.888 25.315 1.00 0.00 H new ATOM 0 HG23 ILE A 5 37.718 18.379 25.430 1.00 0.00 H new ATOM 0 HD11 ILE A 5 40.068 18.330 28.368 1.00 0.00 H new ATOM 0 HD12 ILE A 5 39.510 18.177 26.685 1.00 0.00 H new ATOM 0 HD13 ILE A 5 39.885 19.782 27.356 1.00 0.00 H new ATOM 78 N PRO A 6 36.541 22.079 24.564 1.00 0.00 N ATOM 79 CA PRO A 6 35.428 22.563 23.759 1.00 0.00 C ATOM 80 C PRO A 6 34.390 21.483 23.485 1.00 0.00 C ATOM 81 O PRO A 6 34.653 20.294 23.600 1.00 0.00 O ATOM 82 CB PRO A 6 35.984 22.998 22.406 1.00 0.00 C ATOM 83 CG PRO A 6 37.444 23.293 22.736 1.00 0.00 C ATOM 84 CD PRO A 6 37.785 22.307 23.852 1.00 0.00 C ATOM 0 HA PRO A 6 34.949 23.373 24.309 1.00 0.00 H new ATOM 0 HB2 PRO A 6 35.887 22.214 21.655 1.00 0.00 H new ATOM 0 HB3 PRO A 6 35.469 23.877 22.018 1.00 0.00 H new ATOM 0 HG2 PRO A 6 38.086 23.148 21.867 1.00 0.00 H new ATOM 0 HG3 PRO A 6 37.578 24.325 23.062 1.00 0.00 H new ATOM 0 HD2 PRO A 6 38.180 21.376 23.445 1.00 0.00 H new ATOM 0 HD3 PRO A 6 38.548 22.714 24.516 1.00 0.00 H new HETATM 92 N DPR A 7 33.151 21.887 23.192 1.00 0.00 N HETATM 93 CA DPR A 7 32.097 21.067 22.631 1.00 0.00 C HETATM 94 CB DPR A 7 31.306 21.881 21.599 1.00 0.00 C HETATM 95 CG DPR A 7 31.253 23.177 22.399 1.00 0.00 C HETATM 96 CD DPR A 7 32.659 23.244 23.006 1.00 0.00 C HETATM 97 C DPR A 7 31.368 20.577 23.868 1.00 0.00 C HETATM 98 O DPR A 7 30.166 20.754 24.032 1.00 0.00 O HETATM 0 HG3 DPR A 7 31.042 24.038 21.765 1.00 0.00 H new HETATM 0 HG2 DPR A 7 30.480 23.150 23.167 1.00 0.00 H new HETATM 0 HD3 DPR A 7 32.634 23.771 23.960 1.00 0.00 H new HETATM 0 HD2 DPR A 7 33.328 23.802 22.351 1.00 0.00 H new HETATM 0 HB3 DPR A 7 31.822 21.985 20.644 1.00 0.00 H new HETATM 0 HB2 DPR A 7 30.321 21.466 21.386 1.00 0.00 H new HETATM 0 HA DPR A 7 32.397 20.202 22.039 1.00 0.00 H new ATOM 106 N GLU A 8 32.095 19.823 24.702 1.00 0.00 N ATOM 107 CA GLU A 8 31.614 19.471 26.019 1.00 0.00 C ATOM 108 C GLU A 8 32.681 19.064 27.032 1.00 0.00 C ATOM 109 O GLU A 8 33.550 18.266 26.692 1.00 0.00 O ATOM 110 CB GLU A 8 30.558 18.369 26.025 1.00 0.00 C ATOM 111 CG GLU A 8 30.636 17.230 25.007 1.00 0.00 C ATOM 112 CD GLU A 8 29.464 16.279 25.221 1.00 0.00 C ATOM 113 OE1 GLU A 8 28.367 16.637 24.734 1.00 0.00 O ATOM 114 OE2 GLU A 8 29.630 15.176 25.780 1.00 0.00 O ATOM 0 H GLU A 8 33.017 19.451 24.476 1.00 0.00 H new ATOM 0 HA GLU A 8 31.180 20.422 26.330 1.00 0.00 H new ATOM 0 HB2 GLU A 8 30.566 17.918 27.017 1.00 0.00 H new ATOM 0 HB3 GLU A 8 29.587 18.849 25.901 1.00 0.00 H new ATOM 0 HG2 GLU A 8 30.613 17.631 23.994 1.00 0.00 H new ATOM 0 HG3 GLU A 8 31.579 16.694 25.116 1.00 0.00 H new HETATM 121 N DLY A 9 32.648 19.541 28.276 1.00 0.00 N HETATM 122 CA DLY A 9 33.286 18.929 29.434 1.00 0.00 C HETATM 123 C DLY A 9 33.675 19.851 30.570 1.00 0.00 C HETATM 124 O DLY A 9 32.993 20.862 30.699 1.00 0.00 O HETATM 125 CB DLY A 9 32.472 17.758 29.990 1.00 0.00 C HETATM 126 CG DLY A 9 31.199 18.120 30.741 1.00 0.00 C HETATM 127 CD DLY A 9 30.309 16.896 30.880 1.00 0.00 C HETATM 128 CE DLY A 9 29.495 16.785 29.590 1.00 0.00 C HETATM 129 NZ DLY A 9 28.280 15.992 29.818 1.00 0.00 N HETATM 0 HZ2 DLY A 9 27.628 15.826 29.051 1.00 0.00 H new HETATM 0 HZ1 DLY A 9 28.088 15.608 30.743 1.00 0.00 H new HETATM 0 HG3 DLY A 9 31.448 18.512 31.727 1.00 0.00 H new HETATM 0 HG2 DLY A 9 30.666 18.909 30.210 1.00 0.00 H new HETATM 0 HE3 DLY A 9 29.226 17.780 29.235 1.00 0.00 H new HETATM 0 HE2 DLY A 9 30.099 16.321 28.810 1.00 0.00 H new HETATM 0 HD3 DLY A 9 30.909 15.999 31.036 1.00 0.00 H new HETATM 0 HD2 DLY A 9 29.651 16.994 31.744 1.00 0.00 H new HETATM 0 HB3 DLY A 9 32.206 17.102 29.161 1.00 0.00 H new HETATM 0 HB2 DLY A 9 33.112 17.183 30.659 1.00 0.00 H new HETATM 0 HA DLY A 9 34.229 18.580 29.012 1.00 0.00 H new HETATM 0 H DLY A 9 32.483 20.547 28.257 1.00 0.00 H new ATOM 143 N VAL A 10 34.872 19.620 31.128 1.00 0.00 N ATOM 144 CA VAL A 10 35.537 20.438 32.126 1.00 0.00 C ATOM 145 C VAL A 10 36.106 21.648 31.395 1.00 0.00 C ATOM 146 O VAL A 10 36.673 21.555 30.313 1.00 0.00 O ATOM 147 CB VAL A 10 36.636 19.674 32.854 1.00 0.00 C ATOM 148 CG1 VAL A 10 35.966 18.515 33.577 1.00 0.00 C ATOM 149 CG2 VAL A 10 37.780 19.238 31.951 1.00 0.00 C ATOM 0 H VAL A 10 35.428 18.804 30.872 1.00 0.00 H new ATOM 0 HA VAL A 10 34.827 20.740 32.895 1.00 0.00 H new ATOM 0 HB VAL A 10 37.128 20.331 33.571 1.00 0.00 H new ATOM 0 HG11 VAL A 10 36.718 17.938 34.114 1.00 0.00 H new ATOM 0 HG12 VAL A 10 35.233 18.902 34.284 1.00 0.00 H new ATOM 0 HG13 VAL A 10 35.466 17.873 32.851 1.00 0.00 H new ATOM 0 HG21 VAL A 10 38.523 18.700 32.540 1.00 0.00 H new ATOM 0 HG22 VAL A 10 37.396 18.585 31.167 1.00 0.00 H new ATOM 0 HG23 VAL A 10 38.241 20.116 31.498 1.00 0.00 H new ATOM 159 N CYS A 11 35.895 22.830 31.994 1.00 0.00 N ATOM 160 CA CYS A 11 36.505 24.086 31.614 1.00 0.00 C ATOM 161 C CYS A 11 36.708 24.961 32.840 1.00 0.00 C ATOM 162 O CYS A 11 35.844 25.118 33.699 1.00 0.00 O ATOM 163 CB CYS A 11 35.682 24.811 30.555 1.00 0.00 C ATOM 164 SG CYS A 11 36.589 26.196 29.832 1.00 0.00 S ATOM 0 H CYS A 11 35.265 22.926 32.790 1.00 0.00 H new ATOM 0 HA CYS A 11 37.478 23.870 31.173 1.00 0.00 H new ATOM 0 HB2 CYS A 11 35.403 24.110 29.769 1.00 0.00 H new ATOM 0 HB3 CYS A 11 34.757 25.176 31.001 1.00 0.00 H new HETATM 169 N DGL A 12 37.867 25.624 32.891 1.00 0.00 N HETATM 170 CA DGL A 12 38.293 26.312 34.102 1.00 0.00 C HETATM 171 C DGL A 12 39.681 25.868 34.546 1.00 0.00 C HETATM 172 O DGL A 12 40.649 25.960 33.792 1.00 0.00 O HETATM 173 CB DGL A 12 38.240 27.789 33.752 1.00 0.00 C HETATM 174 CG DGL A 12 36.952 28.418 33.227 1.00 0.00 C HETATM 175 CD DGL A 12 37.113 29.903 32.911 1.00 0.00 C HETATM 176 OE1 DGL A 12 37.085 30.248 31.708 1.00 0.00 O HETATM 177 OE2 DGL A 12 37.354 30.692 33.846 1.00 0.00 O HETATM 0 HG3 DGL A 12 36.634 27.891 32.327 1.00 0.00 H new HETATM 0 HG2 DGL A 12 36.162 28.291 33.967 1.00 0.00 H new HETATM 0 HE2 DGL A 12 37.512 31.589 33.485 1.00 0.00 H new HETATM 0 HB3 DGL A 12 38.526 28.342 34.647 1.00 0.00 H new HETATM 0 HB2 DGL A 12 39.013 27.970 33.005 1.00 0.00 H new HETATM 0 HA DGL A 12 37.650 26.082 34.951 1.00 0.00 H new TER 184 DGL A 12