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 :FLIP no HD1:sc= -0.292 F(o=-1,f=-0.29) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 DGL OE2 : rot 175:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 39.346 25.735 35.056 1.00 0.00 N ATOM 2 CA HIS A 1 40.361 25.159 35.924 1.00 0.00 C ATOM 3 C HIS A 1 41.289 24.209 35.178 1.00 0.00 C ATOM 4 O HIS A 1 40.800 23.331 34.465 1.00 0.00 O ATOM 5 CB HIS A 1 39.624 24.362 37.000 1.00 0.00 C ATOM 6 CG HIS A 1 40.579 23.633 37.905 1.00 0.00 C ATOM 7 ND1 HIS A 1 41.136 22.414 37.608 1.00 0.00 N flip ATOM 8 CD2 HIS A 1 41.166 24.080 39.071 1.00 0.00 C flip ATOM 9 CE1 HIS A 1 41.920 22.085 38.698 1.00 0.00 C flip ATOM 10 NE2 HIS A 1 41.912 23.093 39.590 1.00 0.00 N flip ATOM 0 H3 HIS A 1 38.739 26.374 35.608 1.00 0.00 H new ATOM 0 HA HIS A 1 40.973 25.962 36.334 1.00 0.00 H new ATOM 0 HB2 HIS A 1 39.005 25.036 37.592 1.00 0.00 H new ATOM 0 HB3 HIS A 1 38.953 23.646 36.526 1.00 0.00 H new ATOM 0 HD2 HIS A 1 41.045 25.065 39.497 1.00 0.00 H new ATOM 0 HE1 HIS A 1 42.459 21.157 38.816 1.00 0.00 H new ATOM 0 HE2 HIS A 1 42.385 23.104 40.493 1.00 0.00 H new HETATM 19 N DPR A 2 42.618 24.231 35.289 1.00 0.00 N HETATM 20 CA DPR A 2 43.501 23.235 34.717 1.00 0.00 C HETATM 21 CB DPR A 2 44.927 23.595 35.121 1.00 0.00 C HETATM 22 CG DPR A 2 44.690 24.371 36.410 1.00 0.00 C HETATM 23 CD DPR A 2 43.418 25.135 36.087 1.00 0.00 C HETATM 24 C DPR A 2 43.406 23.083 33.214 1.00 0.00 C HETATM 25 O DPR A 2 44.002 22.114 32.747 1.00 0.00 O HETATM 0 HG3 DPR A 2 44.563 23.710 37.267 1.00 0.00 H new HETATM 0 HG2 DPR A 2 45.519 25.039 36.643 1.00 0.00 H new HETATM 0 HD3 DPR A 2 43.639 26.052 35.540 1.00 0.00 H new HETATM 0 HD2 DPR A 2 42.893 25.426 36.997 1.00 0.00 H new HETATM 0 HB3 DPR A 2 45.544 22.711 35.282 1.00 0.00 H new HETATM 0 HB2 DPR A 2 45.428 24.199 34.364 1.00 0.00 H new HETATM 0 HA DPR A 2 43.192 22.266 35.109 1.00 0.00 H new HETATM 33 N DVA A 3 42.728 23.985 32.489 1.00 0.00 N HETATM 34 CA DVA A 3 42.779 24.067 31.042 1.00 0.00 C HETATM 35 CB DVA A 3 43.700 25.150 30.483 1.00 0.00 C HETATM 36 CG1 DVA A 3 43.319 26.588 30.822 1.00 0.00 C HETATM 37 CG2 DVA A 3 45.090 25.071 31.125 1.00 0.00 C HETATM 38 C DVA A 3 41.356 24.160 30.516 1.00 0.00 C HETATM 39 O DVA A 3 40.505 24.826 31.110 1.00 0.00 O HETATM 0 HG23 DVA A 3 45.001 25.209 32.203 1.00 0.00 H new HETATM 0 HG22 DVA A 3 45.531 24.096 30.919 1.00 0.00 H new HETATM 0 HG21 DVA A 3 45.727 25.852 30.710 1.00 0.00 H new HETATM 0 HG13 DVA A 3 42.325 26.803 30.430 1.00 0.00 H new HETATM 0 HG12 DVA A 3 43.319 26.719 31.904 1.00 0.00 H new HETATM 0 HG11 DVA A 3 44.041 27.271 30.374 1.00 0.00 H new HETATM 0 HB DVA A 3 43.643 24.956 29.412 1.00 0.00 H new HETATM 0 HA DVA A 3 43.250 23.155 30.677 1.00 0.00 H new ATOM 49 N CYS A 4 41.097 23.560 29.347 1.00 0.00 N ATOM 50 CA CYS A 4 39.830 23.610 28.646 1.00 0.00 C ATOM 51 C CYS A 4 39.540 22.348 27.848 1.00 0.00 C ATOM 52 O CYS A 4 40.412 21.776 27.217 1.00 0.00 O ATOM 53 CB CYS A 4 39.912 24.818 27.711 1.00 0.00 C ATOM 54 SG CYS A 4 38.327 25.620 27.350 1.00 0.00 S ATOM 0 H CYS A 4 41.799 23.008 28.854 1.00 0.00 H new ATOM 0 HA CYS A 4 39.016 23.692 29.366 1.00 0.00 H new ATOM 0 HB2 CYS A 4 40.582 25.555 28.153 1.00 0.00 H new ATOM 0 HB3 CYS A 4 40.363 24.500 26.771 1.00 0.00 H new ATOM 59 N ILE A 5 38.256 21.980 27.900 1.00 0.00 N ATOM 60 CA ILE A 5 37.740 20.865 27.127 1.00 0.00 C ATOM 61 C ILE A 5 36.565 21.486 26.376 1.00 0.00 C ATOM 62 O ILE A 5 35.428 21.449 26.849 1.00 0.00 O ATOM 63 CB ILE A 5 37.256 19.656 27.920 1.00 0.00 C ATOM 64 CG1 ILE A 5 38.204 19.381 29.086 1.00 0.00 C ATOM 65 CG2 ILE A 5 37.140 18.452 26.997 1.00 0.00 C ATOM 66 CD1 ILE A 5 37.675 18.287 30.002 1.00 0.00 C ATOM 0 H ILE A 5 37.556 22.447 28.477 1.00 0.00 H new ATOM 0 HA ILE A 5 38.539 20.448 26.515 1.00 0.00 H new ATOM 0 HB ILE A 5 36.269 19.860 28.336 1.00 0.00 H new ATOM 0 HG12 ILE A 5 39.180 19.090 28.699 1.00 0.00 H new ATOM 0 HG13 ILE A 5 38.349 20.296 29.660 1.00 0.00 H new ATOM 0 HG21 ILE A 5 36.794 17.589 27.566 1.00 0.00 H new ATOM 0 HG22 ILE A 5 36.428 18.671 26.201 1.00 0.00 H new ATOM 0 HG23 ILE A 5 38.115 18.232 26.562 1.00 0.00 H new ATOM 0 HD11 ILE A 5 38.379 18.123 30.818 1.00 0.00 H new ATOM 0 HD12 ILE A 5 36.711 18.589 30.411 1.00 0.00 H new ATOM 0 HD13 ILE A 5 37.555 17.364 29.435 1.00 0.00 H new ATOM 78 N PRO A 6 36.740 22.150 25.232 1.00 0.00 N ATOM 79 CA PRO A 6 35.676 22.878 24.579 1.00 0.00 C ATOM 80 C PRO A 6 34.564 21.980 24.040 1.00 0.00 C ATOM 81 O PRO A 6 34.849 20.821 23.734 1.00 0.00 O ATOM 82 CB PRO A 6 36.353 23.636 23.442 1.00 0.00 C ATOM 83 CG PRO A 6 37.835 23.697 23.821 1.00 0.00 C ATOM 84 CD PRO A 6 38.010 22.376 24.569 1.00 0.00 C ATOM 0 HA PRO A 6 35.177 23.534 25.292 1.00 0.00 H new ATOM 0 HB2 PRO A 6 36.212 23.125 22.490 1.00 0.00 H new ATOM 0 HB3 PRO A 6 35.934 24.636 23.332 1.00 0.00 H new ATOM 0 HG2 PRO A 6 38.481 23.762 22.945 1.00 0.00 H new ATOM 0 HG3 PRO A 6 38.063 24.558 24.449 1.00 0.00 H new ATOM 0 HD2 PRO A 6 38.248 21.563 23.883 1.00 0.00 H new ATOM 0 HD3 PRO A 6 38.826 22.435 25.289 1.00 0.00 H new HETATM 92 N DPR A 7 33.369 22.536 23.852 1.00 0.00 N HETATM 93 CA DPR A 7 32.181 21.756 23.552 1.00 0.00 C HETATM 94 CB DPR A 7 31.109 22.763 23.152 1.00 0.00 C HETATM 95 CG DPR A 7 31.516 24.071 23.828 1.00 0.00 C HETATM 96 CD DPR A 7 33.029 23.943 23.976 1.00 0.00 C HETATM 97 C DPR A 7 31.627 20.969 24.738 1.00 0.00 C HETATM 98 O DPR A 7 31.719 21.426 25.879 1.00 0.00 O HETATM 0 HG3 DPR A 7 31.244 24.936 23.223 1.00 0.00 H new HETATM 0 HG2 DPR A 7 31.027 24.192 24.795 1.00 0.00 H new HETATM 0 HD3 DPR A 7 33.353 24.331 24.942 1.00 0.00 H new HETATM 0 HD2 DPR A 7 33.539 24.528 23.211 1.00 0.00 H new HETATM 0 HB3 DPR A 7 31.061 22.878 22.069 1.00 0.00 H new HETATM 0 HB2 DPR A 7 30.122 22.439 23.482 1.00 0.00 H new HETATM 0 HA DPR A 7 32.445 21.029 22.784 1.00 0.00 H new ATOM 106 N GLU A 8 31.209 19.735 24.440 1.00 0.00 N ATOM 107 CA GLU A 8 30.899 18.773 25.475 1.00 0.00 C ATOM 108 C GLU A 8 32.035 18.566 26.467 1.00 0.00 C ATOM 109 O GLU A 8 32.973 17.818 26.213 1.00 0.00 O ATOM 110 CB GLU A 8 30.335 17.462 24.925 1.00 0.00 C ATOM 111 CG GLU A 8 29.956 16.502 26.040 1.00 0.00 C ATOM 112 CD GLU A 8 29.764 15.115 25.427 1.00 0.00 C ATOM 113 OE1 GLU A 8 28.603 14.665 25.408 1.00 0.00 O ATOM 114 OE2 GLU A 8 30.740 14.481 24.988 1.00 0.00 O ATOM 0 H GLU A 8 31.081 19.389 23.489 1.00 0.00 H new ATOM 0 HA GLU A 8 30.091 19.221 26.053 1.00 0.00 H new ATOM 0 HB2 GLU A 8 29.459 17.672 24.312 1.00 0.00 H new ATOM 0 HB3 GLU A 8 31.074 16.992 24.276 1.00 0.00 H new ATOM 0 HG2 GLU A 8 30.735 16.477 26.802 1.00 0.00 H new ATOM 0 HG3 GLU A 8 29.040 16.831 26.531 1.00 0.00 H new HETATM 121 N DLY A 9 31.942 19.269 27.608 1.00 0.00 N HETATM 122 CA DLY A 9 32.957 19.347 28.634 1.00 0.00 C HETATM 123 C DLY A 9 32.744 20.584 29.494 1.00 0.00 C HETATM 124 O DLY A 9 31.709 21.242 29.457 1.00 0.00 O HETATM 125 CB DLY A 9 32.885 18.094 29.501 1.00 0.00 C HETATM 126 CG DLY A 9 31.569 17.759 30.196 1.00 0.00 C HETATM 127 CD DLY A 9 31.617 16.353 30.791 1.00 0.00 C HETATM 128 CE DLY A 9 30.260 15.748 31.128 1.00 0.00 C HETATM 129 NZ DLY A 9 30.379 14.383 31.657 1.00 0.00 N HETATM 0 HZ2 DLY A 9 29.542 13.864 31.922 1.00 0.00 H new HETATM 0 HZ1 DLY A 9 31.299 13.954 31.759 1.00 0.00 H new HETATM 0 HG3 DLY A 9 31.372 18.486 30.984 1.00 0.00 H new HETATM 0 HG2 DLY A 9 30.747 17.830 29.484 1.00 0.00 H new HETATM 0 HE3 DLY A 9 29.755 16.377 31.861 1.00 0.00 H new HETATM 0 HE2 DLY A 9 29.637 15.737 30.234 1.00 0.00 H new HETATM 0 HD3 DLY A 9 32.127 15.695 30.087 1.00 0.00 H new HETATM 0 HD2 DLY A 9 32.221 16.379 31.698 1.00 0.00 H new HETATM 0 HB3 DLY A 9 33.154 17.243 28.875 1.00 0.00 H new HETATM 0 HB2 DLY A 9 33.653 18.180 30.270 1.00 0.00 H new HETATM 0 HA DLY A 9 33.939 19.416 28.166 1.00 0.00 H new HETATM 0 H DLY A 9 31.223 19.990 27.546 1.00 0.00 H new ATOM 143 N VAL A 10 33.890 21.007 30.040 1.00 0.00 N ATOM 144 CA VAL A 10 34.145 22.098 30.961 1.00 0.00 C ATOM 145 C VAL A 10 35.428 22.866 30.681 1.00 0.00 C ATOM 146 O VAL A 10 36.348 22.226 30.194 1.00 0.00 O ATOM 147 CB VAL A 10 34.048 21.624 32.409 1.00 0.00 C ATOM 148 CG1 VAL A 10 32.711 20.984 32.766 1.00 0.00 C ATOM 149 CG2 VAL A 10 35.187 20.654 32.721 1.00 0.00 C ATOM 0 H VAL A 10 34.761 20.527 29.812 1.00 0.00 H new ATOM 0 HA VAL A 10 33.354 22.829 30.792 1.00 0.00 H new ATOM 0 HB VAL A 10 34.130 22.520 33.024 1.00 0.00 H new ATOM 0 HG11 VAL A 10 32.723 20.675 33.811 1.00 0.00 H new ATOM 0 HG12 VAL A 10 31.909 21.706 32.611 1.00 0.00 H new ATOM 0 HG13 VAL A 10 32.543 20.113 32.132 1.00 0.00 H new ATOM 0 HG21 VAL A 10 35.109 20.322 33.756 1.00 0.00 H new ATOM 0 HG22 VAL A 10 35.123 19.792 32.057 1.00 0.00 H new ATOM 0 HG23 VAL A 10 36.143 21.156 32.572 1.00 0.00 H new ATOM 159 N CYS A 11 35.536 24.141 31.072 1.00 0.00 N ATOM 160 CA CYS A 11 36.757 24.911 30.952 1.00 0.00 C ATOM 161 C CYS A 11 36.951 25.732 32.220 1.00 0.00 C ATOM 162 O CYS A 11 36.011 26.099 32.918 1.00 0.00 O ATOM 163 CB CYS A 11 36.547 25.832 29.752 1.00 0.00 C ATOM 164 SG CYS A 11 38.063 26.591 29.130 1.00 0.00 S ATOM 0 H CYS A 11 34.763 24.664 31.484 1.00 0.00 H new ATOM 0 HA CYS A 11 37.637 24.281 30.818 1.00 0.00 H new ATOM 0 HB2 CYS A 11 36.082 25.262 28.947 1.00 0.00 H new ATOM 0 HB3 CYS A 11 35.847 26.620 30.030 1.00 0.00 H new HETATM 169 N DGL A 12 38.149 26.297 32.394 1.00 0.00 N HETATM 170 CA DGL A 12 38.674 27.311 33.282 1.00 0.00 C HETATM 171 C DGL A 12 39.710 26.695 34.206 1.00 0.00 C HETATM 172 O DGL A 12 40.924 26.920 34.124 1.00 0.00 O HETATM 173 CB DGL A 12 39.219 28.505 32.502 1.00 0.00 C HETATM 174 CG DGL A 12 38.096 29.291 31.848 1.00 0.00 C HETATM 175 CD DGL A 12 38.715 30.367 30.951 1.00 0.00 C HETATM 176 OE1 DGL A 12 38.795 31.513 31.451 1.00 0.00 O HETATM 177 OE2 DGL A 12 39.268 30.072 29.866 1.00 0.00 O HETATM 0 HG3 DGL A 12 37.461 28.627 31.261 1.00 0.00 H new HETATM 0 HG2 DGL A 12 37.462 29.749 32.607 1.00 0.00 H new HETATM 0 HE2 DGL A 12 39.529 30.893 29.398 1.00 0.00 H new HETATM 0 HB3 DGL A 12 39.780 29.156 33.173 1.00 0.00 H new HETATM 0 HB2 DGL A 12 39.916 28.157 31.739 1.00 0.00 H new HETATM 0 HA DGL A 12 37.865 27.700 33.900 1.00 0.00 H new TER 184 DGL A 12