USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, 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 12 DGL H2 : A 12 DGL N : A 11 CYS C :(H bumps) USER MOD Single : A 1 HIS : no HD1:sc= -0.567 X(o=-0.57,f=-0.085) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 DGL OE2 : rot 171:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 39.120 25.746 35.104 1.00 0.00 N ATOM 2 CA HIS A 1 39.982 24.998 36.010 1.00 0.00 C ATOM 3 C HIS A 1 40.456 23.676 35.419 1.00 0.00 C ATOM 4 O HIS A 1 39.564 23.012 34.893 1.00 0.00 O ATOM 5 CB HIS A 1 39.092 24.666 37.206 1.00 0.00 C ATOM 6 CG HIS A 1 39.947 23.986 38.227 1.00 0.00 C ATOM 7 ND1 HIS A 1 40.516 24.646 39.303 1.00 0.00 N ATOM 8 CD2 HIS A 1 40.239 22.646 38.345 1.00 0.00 C ATOM 9 CE1 HIS A 1 41.148 23.732 40.055 1.00 0.00 C ATOM 10 NE2 HIS A 1 40.873 22.504 39.571 1.00 0.00 N ATOM 0 H3 HIS A 1 38.828 26.635 35.558 1.00 0.00 H new ATOM 0 HA HIS A 1 40.870 25.586 36.243 1.00 0.00 H new ATOM 0 HB2 HIS A 1 38.650 25.573 37.619 1.00 0.00 H new ATOM 0 HB3 HIS A 1 38.268 24.019 36.903 1.00 0.00 H new ATOM 0 HD2 HIS A 1 40.020 21.866 37.631 1.00 0.00 H new ATOM 0 HE1 HIS A 1 41.775 23.945 40.908 1.00 0.00 H new ATOM 0 HE2 HIS A 1 41.094 21.620 40.029 1.00 0.00 H new HETATM 19 N DPR A 2 41.751 23.373 35.355 1.00 0.00 N HETATM 20 CA DPR A 2 42.206 22.139 34.737 1.00 0.00 C HETATM 21 CB DPR A 2 43.455 21.814 35.546 1.00 0.00 C HETATM 22 CG DPR A 2 44.077 23.163 35.886 1.00 0.00 C HETATM 23 CD DPR A 2 42.819 24.006 36.097 1.00 0.00 C HETATM 24 C DPR A 2 42.520 22.201 33.247 1.00 0.00 C HETATM 25 O DPR A 2 42.926 21.152 32.763 1.00 0.00 O HETATM 0 HG3 DPR A 2 44.701 23.119 36.779 1.00 0.00 H new HETATM 0 HG2 DPR A 2 44.702 23.546 35.079 1.00 0.00 H new HETATM 0 HD3 DPR A 2 42.977 25.027 35.749 1.00 0.00 H new HETATM 0 HD2 DPR A 2 42.569 24.066 37.156 1.00 0.00 H new HETATM 0 HB3 DPR A 2 43.205 21.258 36.449 1.00 0.00 H new HETATM 0 HB2 DPR A 2 44.146 21.196 34.972 1.00 0.00 H new HETATM 0 HA DPR A 2 41.416 21.389 34.761 1.00 0.00 H new HETATM 33 N DVA A 3 42.200 23.318 32.592 1.00 0.00 N HETATM 34 CA DVA A 3 42.544 23.577 31.204 1.00 0.00 C HETATM 35 CB DVA A 3 43.589 24.674 31.055 1.00 0.00 C HETATM 36 CG1 DVA A 3 43.250 25.868 31.942 1.00 0.00 C HETATM 37 CG2 DVA A 3 44.983 24.162 31.419 1.00 0.00 C HETATM 38 C DVA A 3 41.229 24.001 30.560 1.00 0.00 C HETATM 39 O DVA A 3 40.439 24.599 31.291 1.00 0.00 O HETATM 0 HG23 DVA A 3 44.986 23.818 32.453 1.00 0.00 H new HETATM 0 HG22 DVA A 3 45.250 23.335 30.761 1.00 0.00 H new HETATM 0 HG21 DVA A 3 45.708 24.967 31.303 1.00 0.00 H new HETATM 0 HG13 DVA A 3 42.277 26.268 31.657 1.00 0.00 H new HETATM 0 HG12 DVA A 3 43.220 25.550 32.984 1.00 0.00 H new HETATM 0 HG11 DVA A 3 44.010 26.640 31.820 1.00 0.00 H new HETATM 0 HB DVA A 3 43.586 24.985 30.010 1.00 0.00 H new HETATM 0 HA DVA A 3 42.987 22.697 30.738 1.00 0.00 H new ATOM 49 N CYS A 4 41.028 23.767 29.270 1.00 0.00 N ATOM 50 CA CYS A 4 39.759 24.079 28.631 1.00 0.00 C ATOM 51 C CYS A 4 39.620 23.212 27.388 1.00 0.00 C ATOM 52 O CYS A 4 40.481 23.220 26.514 1.00 0.00 O ATOM 53 CB CYS A 4 39.739 25.540 28.188 1.00 0.00 C ATOM 54 SG CYS A 4 38.390 26.128 27.137 1.00 0.00 S ATOM 0 H CYS A 4 41.727 23.363 28.647 1.00 0.00 H new ATOM 0 HA CYS A 4 38.948 23.897 29.336 1.00 0.00 H new ATOM 0 HB2 CYS A 4 39.745 26.155 29.088 1.00 0.00 H new ATOM 0 HB3 CYS A 4 40.673 25.736 27.662 1.00 0.00 H new ATOM 59 N ILE A 5 38.451 22.577 27.292 1.00 0.00 N ATOM 60 CA ILE A 5 38.041 21.865 26.098 1.00 0.00 C ATOM 61 C ILE A 5 36.765 22.456 25.521 1.00 0.00 C ATOM 62 O ILE A 5 35.927 22.833 26.348 1.00 0.00 O ATOM 63 CB ILE A 5 37.920 20.391 26.468 1.00 0.00 C ATOM 64 CG1 ILE A 5 38.360 19.479 25.312 1.00 0.00 C ATOM 65 CG2 ILE A 5 36.558 20.053 27.061 1.00 0.00 C ATOM 66 CD1 ILE A 5 38.679 18.067 25.789 1.00 0.00 C ATOM 0 H ILE A 5 37.765 22.547 28.047 1.00 0.00 H new ATOM 0 HA ILE A 5 38.778 21.966 25.302 1.00 0.00 H new ATOM 0 HB ILE A 5 38.624 20.189 27.275 1.00 0.00 H new ATOM 0 HG12 ILE A 5 37.571 19.439 24.561 1.00 0.00 H new ATOM 0 HG13 ILE A 5 39.239 19.905 24.828 1.00 0.00 H new ATOM 0 HG21 ILE A 5 36.522 18.992 27.308 1.00 0.00 H new ATOM 0 HG22 ILE A 5 36.398 20.641 27.965 1.00 0.00 H new ATOM 0 HG23 ILE A 5 35.778 20.283 26.335 1.00 0.00 H new ATOM 0 HD11 ILE A 5 38.986 17.457 24.940 1.00 0.00 H new ATOM 0 HD12 ILE A 5 39.487 18.104 26.520 1.00 0.00 H new ATOM 0 HD13 ILE A 5 37.793 17.630 26.249 1.00 0.00 H new ATOM 78 N PRO A 6 36.616 22.613 24.207 1.00 0.00 N ATOM 79 CA PRO A 6 35.328 22.983 23.636 1.00 0.00 C ATOM 80 C PRO A 6 34.216 21.991 23.931 1.00 0.00 C ATOM 81 O PRO A 6 34.461 20.785 23.913 1.00 0.00 O ATOM 82 CB PRO A 6 35.550 23.097 22.130 1.00 0.00 C ATOM 83 CG PRO A 6 36.680 22.091 21.891 1.00 0.00 C ATOM 84 CD PRO A 6 37.534 22.308 23.134 1.00 0.00 C ATOM 0 HA PRO A 6 34.994 23.918 24.086 1.00 0.00 H new ATOM 0 HB2 PRO A 6 34.653 22.843 21.566 1.00 0.00 H new ATOM 0 HB3 PRO A 6 35.835 24.107 21.836 1.00 0.00 H new ATOM 0 HG2 PRO A 6 36.312 21.068 21.818 1.00 0.00 H new ATOM 0 HG3 PRO A 6 37.229 22.299 20.973 1.00 0.00 H new ATOM 0 HD2 PRO A 6 38.119 21.418 23.364 1.00 0.00 H new ATOM 0 HD3 PRO A 6 38.241 23.124 22.983 1.00 0.00 H new HETATM 92 N DPR A 7 32.981 22.389 24.248 1.00 0.00 N HETATM 93 CA DPR A 7 31.812 21.529 24.178 1.00 0.00 C HETATM 94 CB DPR A 7 30.562 22.370 23.910 1.00 0.00 C HETATM 95 CG DPR A 7 31.196 23.641 23.337 1.00 0.00 C HETATM 96 CD DPR A 7 32.553 23.756 24.030 1.00 0.00 C HETATM 97 C DPR A 7 31.732 20.568 25.344 1.00 0.00 C HETATM 98 O DPR A 7 31.216 20.958 26.396 1.00 0.00 O HETATM 0 HG3 DPR A 7 31.310 23.571 22.255 1.00 0.00 H new HETATM 0 HG2 DPR A 7 30.576 24.515 23.536 1.00 0.00 H new HETATM 0 HD3 DPR A 7 32.470 24.298 24.972 1.00 0.00 H new HETATM 0 HD2 DPR A 7 33.267 24.299 23.411 1.00 0.00 H new HETATM 0 HB3 DPR A 7 29.884 21.891 23.204 1.00 0.00 H new HETATM 0 HB2 DPR A 7 29.991 22.565 24.818 1.00 0.00 H new HETATM 0 HA DPR A 7 31.898 20.857 23.324 1.00 0.00 H new ATOM 106 N GLU A 8 32.014 19.267 25.252 1.00 0.00 N ATOM 107 CA GLU A 8 31.724 18.258 26.248 1.00 0.00 C ATOM 108 C GLU A 8 32.788 18.183 27.335 1.00 0.00 C ATOM 109 O GLU A 8 33.558 17.237 27.458 1.00 0.00 O ATOM 110 CB GLU A 8 31.526 16.883 25.612 1.00 0.00 C ATOM 111 CG GLU A 8 30.351 16.551 24.698 1.00 0.00 C ATOM 112 CD GLU A 8 30.249 15.063 24.410 1.00 0.00 C ATOM 113 OE1 GLU A 8 29.322 14.410 24.943 1.00 0.00 O ATOM 114 OE2 GLU A 8 31.008 14.615 23.526 1.00 0.00 O ATOM 0 H GLU A 8 32.477 18.877 24.431 1.00 0.00 H new ATOM 0 HA GLU A 8 30.791 18.563 26.722 1.00 0.00 H new ATOM 0 HB2 GLU A 8 32.431 16.673 25.041 1.00 0.00 H new ATOM 0 HB3 GLU A 8 31.493 16.165 26.432 1.00 0.00 H new ATOM 0 HG2 GLU A 8 29.425 16.894 25.160 1.00 0.00 H new ATOM 0 HG3 GLU A 8 30.459 17.094 23.759 1.00 0.00 H new HETATM 121 N DLY A 9 32.822 19.219 28.177 1.00 0.00 N HETATM 122 CA DLY A 9 33.671 19.381 29.343 1.00 0.00 C HETATM 123 C DLY A 9 33.877 20.840 29.722 1.00 0.00 C HETATM 124 O DLY A 9 33.096 21.711 29.340 1.00 0.00 O HETATM 125 CB DLY A 9 33.210 18.539 30.518 1.00 0.00 C HETATM 126 CG DLY A 9 31.737 18.365 30.904 1.00 0.00 C HETATM 127 CD DLY A 9 31.519 17.856 32.322 1.00 0.00 C HETATM 128 CE DLY A 9 30.025 17.885 32.674 1.00 0.00 C HETATM 129 NZ DLY A 9 29.737 19.315 32.886 1.00 0.00 N HETATM 0 HZ2 DLY A 9 28.794 19.614 33.136 1.00 0.00 H new HETATM 0 HZ1 DLY A 9 30.480 20.006 32.782 1.00 0.00 H new HETATM 0 HG3 DLY A 9 31.228 19.322 30.791 1.00 0.00 H new HETATM 0 HG2 DLY A 9 31.269 17.671 30.205 1.00 0.00 H new HETATM 0 HE3 DLY A 9 29.417 17.470 31.870 1.00 0.00 H new HETATM 0 HE2 DLY A 9 29.814 17.298 33.568 1.00 0.00 H new HETATM 0 HD3 DLY A 9 31.902 16.840 32.414 1.00 0.00 H new HETATM 0 HD2 DLY A 9 32.078 18.472 33.027 1.00 0.00 H new HETATM 0 HB3 DLY A 9 33.605 17.537 30.352 1.00 0.00 H new HETATM 0 HB2 DLY A 9 33.714 18.938 31.399 1.00 0.00 H new HETATM 0 HA DLY A 9 34.651 19.000 29.056 1.00 0.00 H new HETATM 0 H DLY A 9 32.437 20.039 27.709 1.00 0.00 H new ATOM 143 N VAL A 10 34.795 21.066 30.671 1.00 0.00 N ATOM 144 CA VAL A 10 34.963 22.373 31.282 1.00 0.00 C ATOM 145 C VAL A 10 35.964 23.253 30.536 1.00 0.00 C ATOM 146 O VAL A 10 36.915 22.825 29.887 1.00 0.00 O ATOM 147 CB VAL A 10 35.267 22.219 32.762 1.00 0.00 C ATOM 148 CG1 VAL A 10 35.347 23.542 33.525 1.00 0.00 C ATOM 149 CG2 VAL A 10 34.223 21.394 33.523 1.00 0.00 C ATOM 0 H VAL A 10 35.430 20.352 31.027 1.00 0.00 H new ATOM 0 HA VAL A 10 34.021 22.914 31.199 1.00 0.00 H new ATOM 0 HB VAL A 10 36.235 21.719 32.738 1.00 0.00 H new ATOM 0 HG11 VAL A 10 35.567 23.344 34.574 1.00 0.00 H new ATOM 0 HG12 VAL A 10 36.137 24.161 33.099 1.00 0.00 H new ATOM 0 HG13 VAL A 10 34.394 24.065 33.447 1.00 0.00 H new ATOM 0 HG21 VAL A 10 34.507 21.327 34.573 1.00 0.00 H new ATOM 0 HG22 VAL A 10 33.248 21.875 33.441 1.00 0.00 H new ATOM 0 HG23 VAL A 10 34.170 20.392 33.097 1.00 0.00 H new ATOM 159 N CYS A 11 35.726 24.560 30.617 1.00 0.00 N ATOM 160 CA CYS A 11 36.698 25.610 30.366 1.00 0.00 C ATOM 161 C CYS A 11 37.061 26.398 31.606 1.00 0.00 C ATOM 162 O CYS A 11 36.197 26.987 32.262 1.00 0.00 O ATOM 163 CB CYS A 11 36.200 26.476 29.206 1.00 0.00 C ATOM 164 SG CYS A 11 37.519 27.434 28.429 1.00 0.00 S ATOM 0 H CYS A 11 34.809 24.927 30.871 1.00 0.00 H new ATOM 0 HA CYS A 11 37.644 25.154 30.072 1.00 0.00 H new ATOM 0 HB2 CYS A 11 35.732 25.837 28.457 1.00 0.00 H new ATOM 0 HB3 CYS A 11 35.430 27.156 29.571 1.00 0.00 H new HETATM 169 N DGL A 12 38.331 26.437 32.022 1.00 0.00 N HETATM 170 CA DGL A 12 38.771 27.219 33.157 1.00 0.00 C HETATM 171 C DGL A 12 39.669 26.400 34.074 1.00 0.00 C HETATM 172 O DGL A 12 40.873 26.265 33.880 1.00 0.00 O HETATM 173 CB DGL A 12 39.530 28.406 32.574 1.00 0.00 C HETATM 174 CG DGL A 12 38.507 29.352 31.957 1.00 0.00 C HETATM 175 CD DGL A 12 39.205 30.453 31.180 1.00 0.00 C HETATM 176 OE1 DGL A 12 39.377 31.590 31.676 1.00 0.00 O HETATM 177 OE2 DGL A 12 39.735 30.250 30.064 1.00 0.00 O HETATM 0 HG3 DGL A 12 37.842 28.797 31.295 1.00 0.00 H new HETATM 0 HG2 DGL A 12 37.887 29.788 32.740 1.00 0.00 H new HETATM 0 HE2 DGL A 12 39.996 31.106 29.665 1.00 0.00 H new HETATM 0 HB3 DGL A 12 40.101 28.914 33.351 1.00 0.00 H new HETATM 0 HB2 DGL A 12 40.244 28.071 31.822 1.00 0.00 H new HETATM 0 HA DGL A 12 37.926 27.542 33.766 1.00 0.00 H new HETATM 0 H DGL A 12 38.631 25.467 31.924 1.00 0.00 H new TER 184 DGL A 12