USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=1 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 9 DLY H : 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 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ -171:sc= 0 (180deg=-0.0426) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 39.844 26.011 35.571 1.00 0.00 N ATOM 2 CA HIS A 1 41.114 25.784 36.232 1.00 0.00 C ATOM 3 C HIS A 1 41.759 24.557 35.583 1.00 0.00 C ATOM 4 O HIS A 1 41.122 23.521 35.395 1.00 0.00 O ATOM 5 CB HIS A 1 40.886 25.606 37.729 1.00 0.00 C ATOM 6 CG HIS A 1 40.232 26.755 38.460 1.00 0.00 C ATOM 7 ND1 HIS A 1 40.917 27.858 38.948 1.00 0.00 N ATOM 8 CD2 HIS A 1 38.879 26.883 38.620 1.00 0.00 C ATOM 9 CE1 HIS A 1 39.975 28.614 39.517 1.00 0.00 C ATOM 10 NE2 HIS A 1 38.760 28.107 39.250 1.00 0.00 N ATOM 0 H3 HIS A 1 39.450 26.922 35.880 1.00 0.00 H new ATOM 0 HA HIS A 1 41.788 26.633 36.118 1.00 0.00 H new ATOM 0 HB2 HIS A 1 40.273 24.717 37.876 1.00 0.00 H new ATOM 0 HB3 HIS A 1 41.850 25.409 38.198 1.00 0.00 H new ATOM 0 HD2 HIS A 1 38.098 26.197 38.327 1.00 0.00 H new ATOM 0 HE1 HIS A 1 40.162 29.501 40.104 1.00 0.00 H new ATOM 0 HE2 HIS A 1 37.876 28.561 39.480 1.00 0.00 H new HETATM 19 N DPR A 2 43.011 24.582 35.128 1.00 0.00 N HETATM 20 CA DPR A 2 43.740 23.469 34.556 1.00 0.00 C HETATM 21 CB DPR A 2 45.169 23.950 34.763 1.00 0.00 C HETATM 22 CG DPR A 2 45.120 25.455 34.519 1.00 0.00 C HETATM 23 CD DPR A 2 43.801 25.792 35.204 1.00 0.00 C HETATM 24 C DPR A 2 43.526 23.203 33.073 1.00 0.00 C HETATM 25 O DPR A 2 44.176 22.335 32.502 1.00 0.00 O HETATM 0 HG3 DPR A 2 45.966 25.977 34.965 1.00 0.00 H new HETATM 0 HG2 DPR A 2 45.114 25.705 33.458 1.00 0.00 H new HETATM 0 HD3 DPR A 2 43.299 26.621 34.705 1.00 0.00 H new HETATM 0 HD2 DPR A 2 43.961 26.093 36.239 1.00 0.00 H new HETATM 0 HB3 DPR A 2 45.519 23.725 35.771 1.00 0.00 H new HETATM 0 HB2 DPR A 2 45.854 23.460 34.071 1.00 0.00 H new HETATM 0 HA DPR A 2 43.435 22.528 35.015 1.00 0.00 H new HETATM 33 N DVA A 3 42.620 23.948 32.436 1.00 0.00 N HETATM 34 CA DVA A 3 42.402 23.968 31.010 1.00 0.00 C HETATM 35 CB DVA A 3 42.995 25.228 30.364 1.00 0.00 C HETATM 36 CG1 DVA A 3 42.566 26.527 31.042 1.00 0.00 C HETATM 37 CG2 DVA A 3 44.494 24.948 30.304 1.00 0.00 C HETATM 38 C DVA A 3 40.946 23.903 30.583 1.00 0.00 C HETATM 39 O DVA A 3 40.024 24.304 31.294 1.00 0.00 O HETATM 0 HG23 DVA A 3 44.875 24.788 31.313 1.00 0.00 H new HETATM 0 HG22 DVA A 3 44.674 24.057 29.703 1.00 0.00 H new HETATM 0 HG21 DVA A 3 45.005 25.799 29.854 1.00 0.00 H new HETATM 0 HG13 DVA A 3 41.481 26.620 30.997 1.00 0.00 H new HETATM 0 HG12 DVA A 3 42.886 26.516 32.084 1.00 0.00 H new HETATM 0 HG11 DVA A 3 43.025 27.373 30.530 1.00 0.00 H new HETATM 0 HB DVA A 3 42.612 25.415 29.361 1.00 0.00 H new HETATM 0 HA DVA A 3 42.902 23.061 30.670 1.00 0.00 H new ATOM 49 N CYS A 4 40.650 23.397 29.383 1.00 0.00 N ATOM 50 CA CYS A 4 39.367 23.449 28.716 1.00 0.00 C ATOM 51 C CYS A 4 39.125 22.263 27.789 1.00 0.00 C ATOM 52 O CYS A 4 40.017 21.768 27.113 1.00 0.00 O ATOM 53 CB CYS A 4 39.158 24.772 27.979 1.00 0.00 C ATOM 54 SG CYS A 4 37.451 25.218 27.566 1.00 0.00 S ATOM 0 H CYS A 4 41.352 22.911 28.824 1.00 0.00 H new ATOM 0 HA CYS A 4 38.622 23.384 29.509 1.00 0.00 H new ATOM 0 HB2 CYS A 4 39.579 25.571 28.589 1.00 0.00 H new ATOM 0 HB3 CYS A 4 39.734 24.740 27.054 1.00 0.00 H new ATOM 59 N ILE A 5 37.847 21.868 27.685 1.00 0.00 N ATOM 60 CA ILE A 5 37.360 20.838 26.779 1.00 0.00 C ATOM 61 C ILE A 5 36.373 21.516 25.841 1.00 0.00 C ATOM 62 O ILE A 5 35.303 21.986 26.232 1.00 0.00 O ATOM 63 CB ILE A 5 36.602 19.771 27.563 1.00 0.00 C ATOM 64 CG1 ILE A 5 37.349 19.198 28.759 1.00 0.00 C ATOM 65 CG2 ILE A 5 36.220 18.647 26.605 1.00 0.00 C ATOM 66 CD1 ILE A 5 38.670 18.480 28.508 1.00 0.00 C ATOM 0 H ILE A 5 37.105 22.277 28.253 1.00 0.00 H new ATOM 0 HA ILE A 5 38.190 20.373 26.247 1.00 0.00 H new ATOM 0 HB ILE A 5 35.726 20.263 27.986 1.00 0.00 H new ATOM 0 HG12 ILE A 5 37.541 20.015 29.454 1.00 0.00 H new ATOM 0 HG13 ILE A 5 36.682 18.500 29.265 1.00 0.00 H new ATOM 0 HG21 ILE A 5 35.677 17.874 27.149 1.00 0.00 H new ATOM 0 HG22 ILE A 5 35.588 19.045 25.811 1.00 0.00 H new ATOM 0 HG23 ILE A 5 37.122 18.218 26.169 1.00 0.00 H new ATOM 0 HD11 ILE A 5 39.079 18.130 29.455 1.00 0.00 H new ATOM 0 HD12 ILE A 5 38.502 17.629 27.848 1.00 0.00 H new ATOM 0 HD13 ILE A 5 39.375 19.168 28.040 1.00 0.00 H new ATOM 78 N PRO A 6 36.734 21.854 24.600 1.00 0.00 N ATOM 79 CA PRO A 6 35.774 22.402 23.658 1.00 0.00 C ATOM 80 C PRO A 6 34.656 21.416 23.358 1.00 0.00 C ATOM 81 O PRO A 6 34.759 20.241 23.685 1.00 0.00 O ATOM 82 CB PRO A 6 36.569 22.859 22.439 1.00 0.00 C ATOM 83 CG PRO A 6 37.965 22.991 23.037 1.00 0.00 C ATOM 84 CD PRO A 6 38.074 21.863 24.062 1.00 0.00 C ATOM 0 HA PRO A 6 35.245 23.262 24.070 1.00 0.00 H new ATOM 0 HB2 PRO A 6 36.535 22.132 21.628 1.00 0.00 H new ATOM 0 HB3 PRO A 6 36.201 23.803 22.037 1.00 0.00 H new ATOM 0 HG2 PRO A 6 38.732 22.899 22.268 1.00 0.00 H new ATOM 0 HG3 PRO A 6 38.101 23.965 23.508 1.00 0.00 H new ATOM 0 HD2 PRO A 6 38.341 20.911 23.602 1.00 0.00 H new ATOM 0 HD3 PRO A 6 38.824 22.070 24.825 1.00 0.00 H new HETATM 92 N DPR A 7 33.621 21.842 22.629 1.00 0.00 N HETATM 93 CA DPR A 7 32.502 21.009 22.236 1.00 0.00 C HETATM 94 CB DPR A 7 31.893 21.668 20.998 1.00 0.00 C HETATM 95 CG DPR A 7 32.121 23.141 21.297 1.00 0.00 C HETATM 96 CD DPR A 7 33.480 23.139 21.991 1.00 0.00 C HETATM 97 C DPR A 7 31.442 20.881 23.325 1.00 0.00 C HETATM 98 O DPR A 7 30.408 21.537 23.249 1.00 0.00 O HETATM 0 HG3 DPR A 7 32.132 23.741 20.387 1.00 0.00 H new HETATM 0 HG2 DPR A 7 31.340 23.549 21.938 1.00 0.00 H new HETATM 0 HD3 DPR A 7 33.540 23.941 22.727 1.00 0.00 H new HETATM 0 HD2 DPR A 7 34.282 23.306 21.272 1.00 0.00 H new HETATM 0 HB3 DPR A 7 32.389 21.354 20.080 1.00 0.00 H new HETATM 0 HB2 DPR A 7 30.835 21.431 20.885 1.00 0.00 H new HETATM 0 HA DPR A 7 32.855 19.996 22.043 1.00 0.00 H new ATOM 106 N GLU A 8 31.863 20.189 24.379 1.00 0.00 N ATOM 107 CA GLU A 8 31.090 20.166 25.614 1.00 0.00 C ATOM 108 C GLU A 8 32.040 19.636 26.685 1.00 0.00 C ATOM 109 O GLU A 8 32.797 18.730 26.347 1.00 0.00 O ATOM 110 CB GLU A 8 29.843 19.298 25.496 1.00 0.00 C ATOM 111 CG GLU A 8 30.009 17.790 25.309 1.00 0.00 C ATOM 112 CD GLU A 8 28.689 17.160 24.890 1.00 0.00 C ATOM 113 OE1 GLU A 8 27.850 16.995 25.803 1.00 0.00 O ATOM 114 OE2 GLU A 8 28.411 16.965 23.683 1.00 0.00 O ATOM 0 H GLU A 8 32.724 19.643 24.403 1.00 0.00 H new ATOM 0 HA GLU A 8 30.720 21.161 25.861 1.00 0.00 H new ATOM 0 HB2 GLU A 8 29.246 19.455 26.394 1.00 0.00 H new ATOM 0 HB3 GLU A 8 29.259 19.672 24.655 1.00 0.00 H new ATOM 0 HG2 GLU A 8 30.770 17.592 24.554 1.00 0.00 H new ATOM 0 HG3 GLU A 8 30.357 17.338 26.238 1.00 0.00 H new HETATM 121 N DLY A 9 31.926 20.184 27.888 1.00 0.00 N HETATM 122 CA DLY A 9 32.566 19.753 29.118 1.00 0.00 C HETATM 123 C DLY A 9 33.277 20.894 29.825 1.00 0.00 C HETATM 124 O DLY A 9 33.116 22.078 29.519 1.00 0.00 O HETATM 125 CB DLY A 9 31.504 19.153 30.026 1.00 0.00 C HETATM 126 CG DLY A 9 30.693 19.951 31.047 1.00 0.00 C HETATM 127 CD DLY A 9 29.797 19.026 31.864 1.00 0.00 C HETATM 128 CE DLY A 9 28.508 18.596 31.169 1.00 0.00 C HETATM 129 NZ DLY A 9 27.700 17.684 32.003 1.00 0.00 N HETATM 0 HZ2 DLY A 9 26.813 17.324 31.652 1.00 0.00 H new HETATM 0 HZ1 DLY A 9 28.029 17.415 32.930 1.00 0.00 H new HETATM 0 HG3 DLY A 9 31.367 20.493 31.711 1.00 0.00 H new HETATM 0 HG2 DLY A 9 30.084 20.695 30.534 1.00 0.00 H new HETATM 0 HE3 DLY A 9 27.918 19.479 30.923 1.00 0.00 H new HETATM 0 HE2 DLY A 9 28.752 18.104 30.228 1.00 0.00 H new HETATM 0 HD3 DLY A 9 30.365 18.134 32.127 1.00 0.00 H new HETATM 0 HD2 DLY A 9 29.539 19.526 32.797 1.00 0.00 H new HETATM 0 HB3 DLY A 9 30.777 18.676 29.368 1.00 0.00 H new HETATM 0 HB2 DLY A 9 31.998 18.358 30.586 1.00 0.00 H new HETATM 0 HA DLY A 9 33.327 19.012 28.874 1.00 0.00 H new ATOM 143 N VAL A 10 34.002 20.563 30.899 1.00 0.00 N ATOM 144 CA VAL A 10 34.541 21.494 31.873 1.00 0.00 C ATOM 145 C VAL A 10 35.482 22.442 31.148 1.00 0.00 C ATOM 146 O VAL A 10 36.116 22.113 30.143 1.00 0.00 O ATOM 147 CB VAL A 10 35.059 20.785 33.114 1.00 0.00 C ATOM 148 CG1 VAL A 10 33.855 20.151 33.810 1.00 0.00 C ATOM 149 CG2 VAL A 10 36.202 19.796 32.896 1.00 0.00 C ATOM 0 H VAL A 10 34.235 19.594 31.115 1.00 0.00 H new ATOM 0 HA VAL A 10 33.769 22.129 32.308 1.00 0.00 H new ATOM 0 HB VAL A 10 35.536 21.534 33.747 1.00 0.00 H new ATOM 0 HG11 VAL A 10 34.187 19.631 34.709 1.00 0.00 H new ATOM 0 HG12 VAL A 10 33.142 20.929 34.083 1.00 0.00 H new ATOM 0 HG13 VAL A 10 33.377 19.441 33.135 1.00 0.00 H new ATOM 0 HG21 VAL A 10 36.487 19.353 33.850 1.00 0.00 H new ATOM 0 HG22 VAL A 10 35.878 19.010 32.214 1.00 0.00 H new ATOM 0 HG23 VAL A 10 37.058 20.318 32.468 1.00 0.00 H new ATOM 159 N CYS A 11 35.650 23.624 31.749 1.00 0.00 N ATOM 160 CA CYS A 11 36.570 24.676 31.383 1.00 0.00 C ATOM 161 C CYS A 11 36.804 25.653 32.522 1.00 0.00 C ATOM 162 O CYS A 11 35.839 25.994 33.205 1.00 0.00 O ATOM 163 CB CYS A 11 35.939 25.392 30.191 1.00 0.00 C ATOM 164 SG CYS A 11 37.000 26.428 29.143 1.00 0.00 S ATOM 0 H CYS A 11 35.097 23.878 32.567 1.00 0.00 H new ATOM 0 HA CYS A 11 37.547 24.257 31.140 1.00 0.00 H new ATOM 0 HB2 CYS A 11 35.481 24.635 29.554 1.00 0.00 H new ATOM 0 HB3 CYS A 11 35.133 26.020 30.570 1.00 0.00 H new HETATM 169 N DGL A 12 38.068 26.072 32.684 1.00 0.00 N HETATM 170 CA DGL A 12 38.474 27.001 33.715 1.00 0.00 C HETATM 171 C DGL A 12 39.769 26.455 34.309 1.00 0.00 C HETATM 172 O DGL A 12 40.853 26.561 33.755 1.00 0.00 O HETATM 173 CB DGL A 12 38.619 28.422 33.197 1.00 0.00 C HETATM 174 CG DGL A 12 37.206 28.941 32.942 1.00 0.00 C HETATM 175 CD DGL A 12 37.079 30.463 32.958 1.00 0.00 C HETATM 176 OE1 DGL A 12 37.821 31.155 32.227 1.00 0.00 O HETATM 177 OE2 DGL A 12 36.549 31.027 33.929 1.00 0.00 O HETATM 0 HG3 DGL A 12 36.865 28.571 31.975 1.00 0.00 H new HETATM 0 HG2 DGL A 12 36.538 28.525 33.696 1.00 0.00 H new HETATM 0 HB3 DGL A 12 39.136 29.048 33.924 1.00 0.00 H new HETATM 0 HB2 DGL A 12 39.210 28.442 32.281 1.00 0.00 H new HETATM 0 HA DGL A 12 37.706 27.076 34.485 1.00 0.00 H new HETATM 0 H DGL A 12 38.633 25.245 32.491 1.00 0.00 H new TER 184 DGL A 12