USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, 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 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 DGL OE2 : rot 171:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 38.915 25.196 34.833 1.00 0.00 N ATOM 2 CA HIS A 1 39.406 24.174 35.744 1.00 0.00 C ATOM 3 C HIS A 1 40.125 23.087 34.950 1.00 0.00 C ATOM 4 O HIS A 1 39.481 22.475 34.097 1.00 0.00 O ATOM 5 CB HIS A 1 38.173 23.543 36.369 1.00 0.00 C ATOM 6 CG HIS A 1 38.550 22.611 37.478 1.00 0.00 C ATOM 7 ND1 HIS A 1 38.963 23.032 38.732 1.00 0.00 N ATOM 8 CD2 HIS A 1 38.703 21.248 37.490 1.00 0.00 C ATOM 9 CE1 HIS A 1 39.312 21.935 39.410 1.00 0.00 C ATOM 10 NE2 HIS A 1 39.167 20.788 38.705 1.00 0.00 N ATOM 0 H3 HIS A 1 38.425 25.937 35.374 1.00 0.00 H new ATOM 0 HA HIS A 1 40.086 24.600 36.482 1.00 0.00 H new ATOM 0 HB2 HIS A 1 37.516 24.323 36.753 1.00 0.00 H new ATOM 0 HB3 HIS A 1 37.613 23.000 35.608 1.00 0.00 H new ATOM 0 HD2 HIS A 1 38.486 20.609 36.647 1.00 0.00 H new ATOM 0 HE1 HIS A 1 39.676 21.961 40.426 1.00 0.00 H new ATOM 0 HE2 HIS A 1 39.353 19.829 38.998 1.00 0.00 H new HETATM 19 N DPR A 2 41.396 22.766 35.157 1.00 0.00 N HETATM 20 CA DPR A 2 42.077 21.670 34.491 1.00 0.00 C HETATM 21 CB DPR A 2 43.394 21.378 35.217 1.00 0.00 C HETATM 22 CG DPR A 2 43.674 22.745 35.814 1.00 0.00 C HETATM 23 CD DPR A 2 42.345 23.476 35.989 1.00 0.00 C HETATM 24 C DPR A 2 42.322 21.845 33.001 1.00 0.00 C HETATM 25 O DPR A 2 42.669 20.884 32.319 1.00 0.00 O HETATM 0 HG3 DPR A 2 44.180 22.643 36.774 1.00 0.00 H new HETATM 0 HG2 DPR A 2 44.337 23.315 35.163 1.00 0.00 H new HETATM 0 HD3 DPR A 2 42.429 24.519 35.685 1.00 0.00 H new HETATM 0 HD2 DPR A 2 42.030 23.472 37.033 1.00 0.00 H new HETATM 0 HB3 DPR A 2 43.288 20.605 35.978 1.00 0.00 H new HETATM 0 HB2 DPR A 2 44.181 21.051 34.537 1.00 0.00 H new HETATM 0 HA DPR A 2 41.391 20.825 34.550 1.00 0.00 H new HETATM 33 N DVA A 3 42.127 23.078 32.518 1.00 0.00 N HETATM 34 CA DVA A 3 42.408 23.590 31.197 1.00 0.00 C HETATM 35 CB DVA A 3 43.570 24.582 31.082 1.00 0.00 C HETATM 36 CG1 DVA A 3 43.311 25.995 31.604 1.00 0.00 C HETATM 37 CG2 DVA A 3 44.816 23.986 31.739 1.00 0.00 C HETATM 38 C DVA A 3 41.158 24.074 30.471 1.00 0.00 C HETATM 39 O DVA A 3 40.327 24.669 31.153 1.00 0.00 O HETATM 0 HG23 DVA A 3 44.612 23.786 32.791 1.00 0.00 H new HETATM 0 HG22 DVA A 3 45.082 23.055 31.237 1.00 0.00 H new HETATM 0 HG21 DVA A 3 45.643 24.691 31.657 1.00 0.00 H new HETATM 0 HG13 DVA A 3 42.483 26.440 31.053 1.00 0.00 H new HETATM 0 HG12 DVA A 3 43.060 25.951 32.664 1.00 0.00 H new HETATM 0 HG11 DVA A 3 44.206 26.603 31.468 1.00 0.00 H new HETATM 0 HB DVA A 3 43.713 24.725 30.011 1.00 0.00 H new HETATM 0 HA DVA A 3 42.778 22.709 30.673 1.00 0.00 H new ATOM 49 N CYS A 4 40.983 23.826 29.182 1.00 0.00 N ATOM 50 CA CYS A 4 39.851 24.327 28.415 1.00 0.00 C ATOM 51 C CYS A 4 39.470 23.398 27.270 1.00 0.00 C ATOM 52 O CYS A 4 40.362 22.784 26.703 1.00 0.00 O ATOM 53 CB CYS A 4 40.136 25.770 28.025 1.00 0.00 C ATOM 54 SG CYS A 4 38.796 26.702 27.236 1.00 0.00 S ATOM 0 H CYS A 4 41.632 23.264 28.631 1.00 0.00 H new ATOM 0 HA CYS A 4 38.947 24.334 29.024 1.00 0.00 H new ATOM 0 HB2 CYS A 4 40.437 26.308 28.924 1.00 0.00 H new ATOM 0 HB3 CYS A 4 40.992 25.774 27.350 1.00 0.00 H new ATOM 59 N ILE A 5 38.194 23.215 26.931 1.00 0.00 N ATOM 60 CA ILE A 5 37.769 22.184 25.995 1.00 0.00 C ATOM 61 C ILE A 5 36.437 22.535 25.342 1.00 0.00 C ATOM 62 O ILE A 5 35.482 22.852 26.044 1.00 0.00 O ATOM 63 CB ILE A 5 37.829 20.857 26.729 1.00 0.00 C ATOM 64 CG1 ILE A 5 37.377 19.611 25.964 1.00 0.00 C ATOM 65 CG2 ILE A 5 37.052 20.872 28.042 1.00 0.00 C ATOM 66 CD1 ILE A 5 38.145 19.374 24.663 1.00 0.00 C ATOM 0 H ILE A 5 37.429 23.779 27.300 1.00 0.00 H new ATOM 0 HA ILE A 5 38.436 22.105 25.136 1.00 0.00 H new ATOM 0 HB ILE A 5 38.904 20.768 26.886 1.00 0.00 H new ATOM 0 HG12 ILE A 5 37.493 18.739 26.608 1.00 0.00 H new ATOM 0 HG13 ILE A 5 36.315 19.701 25.737 1.00 0.00 H new ATOM 0 HG21 ILE A 5 37.131 19.897 28.522 1.00 0.00 H new ATOM 0 HG22 ILE A 5 37.466 21.636 28.701 1.00 0.00 H new ATOM 0 HG23 ILE A 5 36.004 21.094 27.842 1.00 0.00 H new ATOM 0 HD11 ILE A 5 37.769 18.474 24.177 1.00 0.00 H new ATOM 0 HD12 ILE A 5 38.009 20.228 23.999 1.00 0.00 H new ATOM 0 HD13 ILE A 5 39.205 19.251 24.884 1.00 0.00 H new ATOM 78 N PRO A 6 36.253 22.386 24.028 1.00 0.00 N ATOM 79 CA PRO A 6 34.956 22.662 23.436 1.00 0.00 C ATOM 80 C PRO A 6 33.909 21.566 23.617 1.00 0.00 C ATOM 81 O PRO A 6 34.090 20.491 23.047 1.00 0.00 O ATOM 82 CB PRO A 6 35.200 22.987 21.965 1.00 0.00 C ATOM 83 CG PRO A 6 36.688 23.316 21.847 1.00 0.00 C ATOM 84 CD PRO A 6 37.272 22.504 23.002 1.00 0.00 C ATOM 0 HA PRO A 6 34.511 23.504 23.966 1.00 0.00 H new ATOM 0 HB2 PRO A 6 34.936 22.142 21.330 1.00 0.00 H new ATOM 0 HB3 PRO A 6 34.588 23.830 21.645 1.00 0.00 H new ATOM 0 HG2 PRO A 6 37.100 23.014 20.884 1.00 0.00 H new ATOM 0 HG3 PRO A 6 36.882 24.383 21.956 1.00 0.00 H new ATOM 0 HD2 PRO A 6 37.581 21.517 22.656 1.00 0.00 H new ATOM 0 HD3 PRO A 6 38.160 22.994 23.401 1.00 0.00 H new HETATM 92 N DPR A 7 32.748 21.759 24.243 1.00 0.00 N HETATM 93 CA DPR A 7 31.626 20.842 24.415 1.00 0.00 C HETATM 94 CB DPR A 7 30.398 21.671 24.769 1.00 0.00 C HETATM 95 CG DPR A 7 31.068 22.813 25.541 1.00 0.00 C HETATM 96 CD DPR A 7 32.321 23.062 24.708 1.00 0.00 C HETATM 97 C DPR A 7 31.904 19.805 25.484 1.00 0.00 C HETATM 98 O DPR A 7 31.029 19.565 26.316 1.00 0.00 O HETATM 0 HG3 DPR A 7 30.432 23.697 25.597 1.00 0.00 H new HETATM 0 HG2 DPR A 7 31.308 22.528 26.565 1.00 0.00 H new HETATM 0 HD3 DPR A 7 33.099 23.539 25.304 1.00 0.00 H new HETATM 0 HD2 DPR A 7 32.109 23.726 23.870 1.00 0.00 H new HETATM 0 HB3 DPR A 7 29.862 22.021 23.887 1.00 0.00 H new HETATM 0 HB2 DPR A 7 29.683 21.119 25.378 1.00 0.00 H new HETATM 0 HA DPR A 7 31.461 20.291 23.489 1.00 0.00 H new ATOM 106 N GLU A 8 33.063 19.150 25.471 1.00 0.00 N ATOM 107 CA GLU A 8 33.440 18.067 26.362 1.00 0.00 C ATOM 108 C GLU A 8 33.815 18.489 27.768 1.00 0.00 C ATOM 109 O GLU A 8 34.376 17.635 28.464 1.00 0.00 O ATOM 110 CB GLU A 8 34.438 17.175 25.624 1.00 0.00 C ATOM 111 CG GLU A 8 33.871 16.461 24.399 1.00 0.00 C ATOM 112 CD GLU A 8 34.564 15.112 24.261 1.00 0.00 C ATOM 113 OE1 GLU A 8 33.820 14.161 24.592 1.00 0.00 O ATOM 114 OE2 GLU A 8 35.743 15.059 23.847 1.00 0.00 O ATOM 0 H GLU A 8 33.799 19.376 24.802 1.00 0.00 H new ATOM 0 HA GLU A 8 32.562 17.463 26.593 1.00 0.00 H new ATOM 0 HB2 GLU A 8 35.287 17.783 25.312 1.00 0.00 H new ATOM 0 HB3 GLU A 8 34.820 16.427 26.319 1.00 0.00 H new ATOM 0 HG2 GLU A 8 32.795 16.325 24.505 1.00 0.00 H new ATOM 0 HG3 GLU A 8 34.030 17.062 23.503 1.00 0.00 H new HETATM 121 N DLY A 9 33.245 19.553 28.348 1.00 0.00 N HETATM 122 CA DLY A 9 33.500 19.954 29.715 1.00 0.00 C HETATM 123 C DLY A 9 33.695 21.457 29.818 1.00 0.00 C HETATM 124 O DLY A 9 33.329 22.216 28.922 1.00 0.00 O HETATM 125 CB DLY A 9 32.355 19.570 30.653 1.00 0.00 C HETATM 126 CG DLY A 9 31.928 18.103 30.707 1.00 0.00 C HETATM 127 CD DLY A 9 30.929 17.808 31.826 1.00 0.00 C HETATM 128 CE DLY A 9 30.483 16.367 32.041 1.00 0.00 C HETATM 129 NZ DLY A 9 29.420 16.403 33.055 1.00 0.00 N HETATM 0 HZ2 DLY A 9 28.972 15.537 33.355 1.00 0.00 H new HETATM 0 HZ1 DLY A 9 29.130 17.294 33.459 1.00 0.00 H new HETATM 0 HG3 DLY A 9 31.485 17.825 29.751 1.00 0.00 H new HETATM 0 HG2 DLY A 9 32.811 17.479 30.843 1.00 0.00 H new HETATM 0 HE3 DLY A 9 30.117 15.932 31.111 1.00 0.00 H new HETATM 0 HE2 DLY A 9 31.317 15.749 32.375 1.00 0.00 H new HETATM 0 HD3 DLY A 9 31.363 18.164 32.760 1.00 0.00 H new HETATM 0 HD2 DLY A 9 30.037 18.407 31.641 1.00 0.00 H new HETATM 0 HB3 DLY A 9 32.635 19.873 31.662 1.00 0.00 H new HETATM 0 HB2 DLY A 9 31.483 20.161 30.373 1.00 0.00 H new HETATM 0 HA DLY A 9 34.407 19.429 30.015 1.00 0.00 H new HETATM 0 H DLY A 9 33.217 20.254 27.608 1.00 0.00 H new ATOM 143 N VAL A 10 34.281 21.924 30.920 1.00 0.00 N ATOM 144 CA VAL A 10 34.359 23.328 31.261 1.00 0.00 C ATOM 145 C VAL A 10 35.685 24.008 30.957 1.00 0.00 C ATOM 146 O VAL A 10 36.748 23.419 31.166 1.00 0.00 O ATOM 147 CB VAL A 10 34.028 23.629 32.723 1.00 0.00 C ATOM 148 CG1 VAL A 10 32.540 23.355 32.887 1.00 0.00 C ATOM 149 CG2 VAL A 10 34.767 22.733 33.719 1.00 0.00 C ATOM 0 H VAL A 10 34.722 21.316 31.610 1.00 0.00 H new ATOM 0 HA VAL A 10 33.597 23.742 30.601 1.00 0.00 H new ATOM 0 HB VAL A 10 34.325 24.656 32.934 1.00 0.00 H new ATOM 0 HG11 VAL A 10 32.245 23.554 33.917 1.00 0.00 H new ATOM 0 HG12 VAL A 10 31.975 24.002 32.216 1.00 0.00 H new ATOM 0 HG13 VAL A 10 32.333 22.312 32.645 1.00 0.00 H new ATOM 0 HG21 VAL A 10 34.481 23.006 34.735 1.00 0.00 H new ATOM 0 HG22 VAL A 10 34.504 21.691 33.535 1.00 0.00 H new ATOM 0 HG23 VAL A 10 35.842 22.863 33.597 1.00 0.00 H new ATOM 159 N CYS A 11 35.690 25.307 30.645 1.00 0.00 N ATOM 160 CA CYS A 11 36.896 26.080 30.475 1.00 0.00 C ATOM 161 C CYS A 11 37.310 26.766 31.766 1.00 0.00 C ATOM 162 O CYS A 11 36.518 27.405 32.451 1.00 0.00 O ATOM 163 CB CYS A 11 36.624 27.063 29.336 1.00 0.00 C ATOM 164 SG CYS A 11 38.116 27.894 28.730 1.00 0.00 S ATOM 0 H CYS A 11 34.837 25.848 30.504 1.00 0.00 H new ATOM 0 HA CYS A 11 37.743 25.442 30.221 1.00 0.00 H new ATOM 0 HB2 CYS A 11 36.154 26.529 28.510 1.00 0.00 H new ATOM 0 HB3 CYS A 11 35.912 27.814 29.677 1.00 0.00 H new HETATM 169 N DGL A 12 38.545 26.550 32.238 1.00 0.00 N HETATM 170 CA DGL A 12 39.213 27.131 33.385 1.00 0.00 C HETATM 171 C DGL A 12 39.767 26.089 34.343 1.00 0.00 C HETATM 172 O DGL A 12 40.979 25.934 34.506 1.00 0.00 O HETATM 173 CB DGL A 12 40.254 28.129 32.871 1.00 0.00 C HETATM 174 CG DGL A 12 39.716 29.357 32.149 1.00 0.00 C HETATM 175 CD DGL A 12 40.741 30.468 31.990 1.00 0.00 C HETATM 176 OE1 DGL A 12 40.759 31.431 32.793 1.00 0.00 O HETATM 177 OE2 DGL A 12 41.634 30.352 31.127 1.00 0.00 O HETATM 0 HG3 DGL A 12 39.358 29.061 31.163 1.00 0.00 H new HETATM 0 HG2 DGL A 12 38.857 29.743 32.697 1.00 0.00 H new HETATM 0 HE2 DGL A 12 42.125 31.197 31.048 1.00 0.00 H new HETATM 0 HB3 DGL A 12 40.852 28.465 33.718 1.00 0.00 H new HETATM 0 HB2 DGL A 12 40.927 27.602 32.194 1.00 0.00 H new HETATM 0 HA DGL A 12 38.491 27.669 34.000 1.00 0.00 H new TER 184 DGL A 12