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 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= -0.0361 X(o=-0.036,f=-0.26) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 DGL OE2 : rot 172:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 39.510 26.471 35.424 1.00 0.00 N ATOM 2 CA HIS A 1 40.641 26.004 36.194 1.00 0.00 C ATOM 3 C HIS A 1 41.183 24.731 35.558 1.00 0.00 C ATOM 4 O HIS A 1 40.413 23.788 35.388 1.00 0.00 O ATOM 5 CB HIS A 1 40.228 25.770 37.644 1.00 0.00 C ATOM 6 CG HIS A 1 39.975 27.030 38.423 1.00 0.00 C ATOM 7 ND1 HIS A 1 40.512 28.253 38.075 1.00 0.00 N ATOM 8 CD2 HIS A 1 39.456 27.065 39.690 1.00 0.00 C ATOM 9 CE1 HIS A 1 40.236 29.092 39.082 1.00 0.00 C ATOM 10 NE2 HIS A 1 39.577 28.397 40.029 1.00 0.00 N ATOM 0 H1 HIS A 1 39.134 27.341 35.852 1.00 0.00 H new ATOM 0 H3 HIS A 1 38.770 25.741 35.417 1.00 0.00 H new ATOM 0 HA HIS A 1 41.429 26.757 36.194 1.00 0.00 H new ATOM 0 HB2 HIS A 1 39.325 25.159 37.659 1.00 0.00 H new ATOM 0 HB3 HIS A 1 41.009 25.197 38.145 1.00 0.00 H new ATOM 0 HD2 HIS A 1 39.053 26.253 40.277 1.00 0.00 H new ATOM 0 HE1 HIS A 1 40.496 30.139 39.127 1.00 0.00 H new ATOM 0 HE2 HIS A 1 39.213 28.805 40.890 1.00 0.00 H new HETATM 19 N DPR A 2 42.481 24.576 35.313 1.00 0.00 N HETATM 20 CA DPR A 2 43.075 23.279 35.087 1.00 0.00 C HETATM 21 CB DPR A 2 44.491 23.408 35.641 1.00 0.00 C HETATM 22 CG DPR A 2 44.839 24.880 35.456 1.00 0.00 C HETATM 23 CD DPR A 2 43.498 25.592 35.489 1.00 0.00 C HETATM 24 C DPR A 2 43.027 22.861 33.626 1.00 0.00 C HETATM 25 O DPR A 2 43.500 21.766 33.335 1.00 0.00 O HETATM 0 HG3 DPR A 2 45.497 25.235 36.249 1.00 0.00 H new HETATM 0 HG2 DPR A 2 45.356 25.050 34.512 1.00 0.00 H new HETATM 0 HD3 DPR A 2 43.438 26.340 34.699 1.00 0.00 H new HETATM 0 HD2 DPR A 2 43.362 26.116 36.435 1.00 0.00 H new HETATM 0 HB3 DPR A 2 44.535 23.119 36.691 1.00 0.00 H new HETATM 0 HB2 DPR A 2 45.188 22.765 35.104 1.00 0.00 H new HETATM 0 HA DPR A 2 42.527 22.480 35.586 1.00 0.00 H new HETATM 33 N DVA A 3 42.491 23.688 32.722 1.00 0.00 N HETATM 34 CA DVA A 3 42.695 23.498 31.295 1.00 0.00 C HETATM 35 CB DVA A 3 43.656 24.528 30.719 1.00 0.00 C HETATM 36 CG1 DVA A 3 43.374 25.932 31.229 1.00 0.00 C HETATM 37 CG2 DVA A 3 45.149 24.405 30.975 1.00 0.00 C HETATM 38 C DVA A 3 41.362 23.742 30.611 1.00 0.00 C HETATM 39 O DVA A 3 40.455 24.326 31.197 1.00 0.00 O HETATM 0 HG23 DVA A 3 45.338 24.441 32.048 1.00 0.00 H new HETATM 0 HG22 DVA A 3 45.510 23.458 30.575 1.00 0.00 H new HETATM 0 HG21 DVA A 3 45.671 25.228 30.486 1.00 0.00 H new HETATM 0 HG13 DVA A 3 42.361 26.224 30.950 1.00 0.00 H new HETATM 0 HG12 DVA A 3 43.471 25.951 32.314 1.00 0.00 H new HETATM 0 HG11 DVA A 3 44.087 26.629 30.788 1.00 0.00 H new HETATM 0 HB DVA A 3 43.458 24.330 29.665 1.00 0.00 H new HETATM 0 HA DVA A 3 43.095 22.496 31.137 1.00 0.00 H new ATOM 49 N CYS A 4 41.163 23.220 29.404 1.00 0.00 N ATOM 50 CA CYS A 4 40.032 23.439 28.541 1.00 0.00 C ATOM 51 C CYS A 4 39.634 22.349 27.547 1.00 0.00 C ATOM 52 O CYS A 4 40.399 21.989 26.663 1.00 0.00 O ATOM 53 CB CYS A 4 40.175 24.750 27.767 1.00 0.00 C ATOM 54 SG CYS A 4 38.791 25.755 27.184 1.00 0.00 S ATOM 0 H CYS A 4 41.844 22.588 28.983 1.00 0.00 H new ATOM 0 HA CYS A 4 39.222 23.450 29.270 1.00 0.00 H new ATOM 0 HB2 CYS A 4 40.780 25.405 28.394 1.00 0.00 H new ATOM 0 HB3 CYS A 4 40.770 24.515 26.884 1.00 0.00 H new ATOM 59 N ILE A 5 38.361 21.932 27.551 1.00 0.00 N ATOM 60 CA ILE A 5 37.716 21.108 26.551 1.00 0.00 C ATOM 61 C ILE A 5 36.501 21.930 26.134 1.00 0.00 C ATOM 62 O ILE A 5 35.559 21.997 26.923 1.00 0.00 O ATOM 63 CB ILE A 5 37.387 19.764 27.176 1.00 0.00 C ATOM 64 CG1 ILE A 5 38.586 18.986 27.706 1.00 0.00 C ATOM 65 CG2 ILE A 5 36.667 18.962 26.099 1.00 0.00 C ATOM 66 CD1 ILE A 5 39.712 18.603 26.757 1.00 0.00 C ATOM 0 H ILE A 5 37.724 22.184 28.306 1.00 0.00 H new ATOM 0 HA ILE A 5 38.317 20.872 25.673 1.00 0.00 H new ATOM 0 HB ILE A 5 36.777 19.938 28.062 1.00 0.00 H new ATOM 0 HG12 ILE A 5 39.025 19.573 28.513 1.00 0.00 H new ATOM 0 HG13 ILE A 5 38.207 18.066 28.151 1.00 0.00 H new ATOM 0 HG21 ILE A 5 36.404 17.980 26.492 1.00 0.00 H new ATOM 0 HG22 ILE A 5 35.761 19.488 25.799 1.00 0.00 H new ATOM 0 HG23 ILE A 5 37.321 18.844 25.235 1.00 0.00 H new ATOM 0 HD11 ILE A 5 40.479 18.055 27.305 1.00 0.00 H new ATOM 0 HD12 ILE A 5 39.317 17.974 25.959 1.00 0.00 H new ATOM 0 HD13 ILE A 5 40.148 19.505 26.327 1.00 0.00 H new ATOM 78 N PRO A 6 36.449 22.586 24.980 1.00 0.00 N ATOM 79 CA PRO A 6 35.258 23.267 24.503 1.00 0.00 C ATOM 80 C PRO A 6 34.234 22.306 23.915 1.00 0.00 C ATOM 81 O PRO A 6 34.504 21.144 23.631 1.00 0.00 O ATOM 82 CB PRO A 6 35.786 24.306 23.513 1.00 0.00 C ATOM 83 CG PRO A 6 37.249 23.951 23.260 1.00 0.00 C ATOM 84 CD PRO A 6 37.625 22.776 24.154 1.00 0.00 C ATOM 0 HA PRO A 6 34.697 23.746 25.306 1.00 0.00 H new ATOM 0 HB2 PRO A 6 35.215 24.285 22.585 1.00 0.00 H new ATOM 0 HB3 PRO A 6 35.695 25.313 23.920 1.00 0.00 H new ATOM 0 HG2 PRO A 6 37.400 23.692 22.212 1.00 0.00 H new ATOM 0 HG3 PRO A 6 37.888 24.808 23.472 1.00 0.00 H new ATOM 0 HD2 PRO A 6 37.853 21.884 23.570 1.00 0.00 H new ATOM 0 HD3 PRO A 6 38.506 22.996 24.756 1.00 0.00 H new HETATM 92 N DPR A 7 32.986 22.748 23.767 1.00 0.00 N HETATM 93 CA DPR A 7 31.800 21.928 23.619 1.00 0.00 C HETATM 94 CB DPR A 7 30.588 22.848 23.513 1.00 0.00 C HETATM 95 CG DPR A 7 31.013 24.112 24.239 1.00 0.00 C HETATM 96 CD DPR A 7 32.533 24.082 24.122 1.00 0.00 C HETATM 97 C DPR A 7 31.621 20.933 24.759 1.00 0.00 C HETATM 98 O DPR A 7 31.593 21.348 25.914 1.00 0.00 O HETATM 0 HG3 DPR A 7 30.590 25.004 23.777 1.00 0.00 H new HETATM 0 HG2 DPR A 7 30.688 24.108 25.280 1.00 0.00 H new HETATM 0 HD3 DPR A 7 32.983 24.387 25.067 1.00 0.00 H new HETATM 0 HD2 DPR A 7 32.860 24.797 23.368 1.00 0.00 H new HETATM 0 HB3 DPR A 7 30.334 23.053 22.473 1.00 0.00 H new HETATM 0 HB2 DPR A 7 29.707 22.401 23.974 1.00 0.00 H new HETATM 0 HA DPR A 7 31.909 21.330 22.714 1.00 0.00 H new ATOM 106 N GLU A 8 31.359 19.655 24.473 1.00 0.00 N ATOM 107 CA GLU A 8 30.992 18.711 25.505 1.00 0.00 C ATOM 108 C GLU A 8 32.172 18.474 26.439 1.00 0.00 C ATOM 109 O GLU A 8 33.157 17.851 26.042 1.00 0.00 O ATOM 110 CB GLU A 8 30.456 17.418 24.903 1.00 0.00 C ATOM 111 CG GLU A 8 29.075 17.522 24.267 1.00 0.00 C ATOM 112 CD GLU A 8 28.409 16.148 24.228 1.00 0.00 C ATOM 113 OE1 GLU A 8 28.667 15.327 23.326 1.00 0.00 O ATOM 114 OE2 GLU A 8 27.569 15.921 25.129 1.00 0.00 O ATOM 0 H GLU A 8 31.397 19.261 23.533 1.00 0.00 H new ATOM 0 HA GLU A 8 30.181 19.132 26.099 1.00 0.00 H new ATOM 0 HB2 GLU A 8 31.160 17.068 24.148 1.00 0.00 H new ATOM 0 HB3 GLU A 8 30.422 16.659 25.684 1.00 0.00 H new ATOM 0 HG2 GLU A 8 28.457 18.218 24.834 1.00 0.00 H new ATOM 0 HG3 GLU A 8 29.161 17.922 23.257 1.00 0.00 H new HETATM 121 N DLY A 9 32.165 19.041 27.648 1.00 0.00 N HETATM 122 CA DLY A 9 33.238 19.085 28.625 1.00 0.00 C HETATM 123 C DLY A 9 33.213 20.407 29.380 1.00 0.00 C HETATM 124 O DLY A 9 32.226 21.130 29.335 1.00 0.00 O HETATM 125 CB DLY A 9 33.143 17.900 29.591 1.00 0.00 C HETATM 126 CG DLY A 9 31.890 17.826 30.458 1.00 0.00 C HETATM 127 CD DLY A 9 31.850 16.764 31.542 1.00 0.00 C HETATM 128 CE DLY A 9 32.298 15.365 31.159 1.00 0.00 C HETATM 129 NZ DLY A 9 31.589 14.932 29.943 1.00 0.00 N HETATM 0 HZ2 DLY A 9 31.773 14.010 29.546 1.00 0.00 H new HETATM 0 HZ1 DLY A 9 30.914 15.554 29.497 1.00 0.00 H new HETATM 0 HG3 DLY A 9 31.752 18.797 30.933 1.00 0.00 H new HETATM 0 HG2 DLY A 9 31.035 17.668 29.801 1.00 0.00 H new HETATM 0 HE3 DLY A 9 33.374 15.351 30.988 1.00 0.00 H new HETATM 0 HE2 DLY A 9 32.096 14.672 31.976 1.00 0.00 H new HETATM 0 HD3 DLY A 9 32.472 17.103 32.370 1.00 0.00 H new HETATM 0 HD2 DLY A 9 30.828 16.701 31.916 1.00 0.00 H new HETATM 0 HB3 DLY A 9 33.210 16.980 29.010 1.00 0.00 H new HETATM 0 HB2 DLY A 9 34.012 17.926 30.249 1.00 0.00 H new HETATM 0 HA DLY A 9 34.189 19.010 28.097 1.00 0.00 H new HETATM 0 H DLY A 9 31.530 19.834 27.551 1.00 0.00 H new ATOM 143 N VAL A 10 34.263 20.646 30.167 1.00 0.00 N ATOM 144 CA VAL A 10 34.503 21.827 30.974 1.00 0.00 C ATOM 145 C VAL A 10 35.856 22.473 30.697 1.00 0.00 C ATOM 146 O VAL A 10 36.843 21.865 30.273 1.00 0.00 O ATOM 147 CB VAL A 10 34.359 21.494 32.456 1.00 0.00 C ATOM 148 CG1 VAL A 10 32.956 21.336 33.022 1.00 0.00 C ATOM 149 CG2 VAL A 10 35.204 20.268 32.808 1.00 0.00 C ATOM 0 H VAL A 10 35.018 19.966 30.258 1.00 0.00 H new ATOM 0 HA VAL A 10 33.747 22.560 30.693 1.00 0.00 H new ATOM 0 HB VAL A 10 34.722 22.399 32.942 1.00 0.00 H new ATOM 0 HG11 VAL A 10 33.017 21.101 34.085 1.00 0.00 H new ATOM 0 HG12 VAL A 10 32.402 22.265 32.887 1.00 0.00 H new ATOM 0 HG13 VAL A 10 32.442 20.528 32.501 1.00 0.00 H new ATOM 0 HG21 VAL A 10 35.092 20.041 33.868 1.00 0.00 H new ATOM 0 HG22 VAL A 10 34.871 19.415 32.217 1.00 0.00 H new ATOM 0 HG23 VAL A 10 36.252 20.473 32.589 1.00 0.00 H new ATOM 159 N CYS A 11 35.841 23.800 30.841 1.00 0.00 N ATOM 160 CA CYS A 11 36.972 24.691 30.781 1.00 0.00 C ATOM 161 C CYS A 11 37.118 25.666 31.949 1.00 0.00 C ATOM 162 O CYS A 11 36.174 25.987 32.673 1.00 0.00 O ATOM 163 CB CYS A 11 36.707 25.494 29.504 1.00 0.00 C ATOM 164 SG CYS A 11 38.123 26.491 28.969 1.00 0.00 S ATOM 0 H CYS A 11 34.970 24.303 31.014 1.00 0.00 H new ATOM 0 HA CYS A 11 37.894 24.110 30.811 1.00 0.00 H new ATOM 0 HB2 CYS A 11 36.433 24.807 28.703 1.00 0.00 H new ATOM 0 HB3 CYS A 11 35.852 26.150 29.668 1.00 0.00 H new HETATM 169 N DGL A 12 38.322 26.167 32.203 1.00 0.00 N HETATM 170 CA DGL A 12 38.578 27.172 33.214 1.00 0.00 C HETATM 171 C DGL A 12 39.711 26.736 34.141 1.00 0.00 C HETATM 172 O DGL A 12 40.850 26.648 33.692 1.00 0.00 O HETATM 173 CB DGL A 12 38.775 28.485 32.465 1.00 0.00 C HETATM 174 CG DGL A 12 37.563 28.930 31.648 1.00 0.00 C HETATM 175 CD DGL A 12 37.696 30.347 31.110 1.00 0.00 C HETATM 176 OE1 DGL A 12 38.013 31.315 31.831 1.00 0.00 O HETATM 177 OE2 DGL A 12 37.331 30.601 29.937 1.00 0.00 O HETATM 0 HG3 DGL A 12 37.422 28.242 30.814 1.00 0.00 H new HETATM 0 HG2 DGL A 12 36.670 28.866 32.269 1.00 0.00 H new HETATM 0 HE2 DGL A 12 37.360 31.569 29.788 1.00 0.00 H new HETATM 0 HB3 DGL A 12 39.021 29.267 33.184 1.00 0.00 H new HETATM 0 HB2 DGL A 12 39.631 28.385 31.798 1.00 0.00 H new HETATM 0 HA DGL A 12 37.750 27.313 33.909 1.00 0.00 H new TER 184 DGL A 12