USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 hydrogens (22 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 5 LYS HZ1 : A 5 LYS NZ : A 9 GLU CD :(NH2R) USER MOD NoAdj-H: A 5 LYS HZ3 : A 5 LYS NZ : A 9 GLU CD :(NH2R) USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=-0.0078) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= -1.71 (180deg=-1.71) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 9.045 -11.386 0.819 1.00 0.00 N ATOM 2 CA HIS A 1 9.859 -10.450 1.638 1.00 0.00 C ATOM 3 C HIS A 1 9.354 -9.017 1.504 1.00 0.00 C ATOM 4 O HIS A 1 9.054 -8.555 0.403 1.00 0.00 O ATOM 5 CB HIS A 1 11.316 -10.543 1.179 1.00 0.00 C ATOM 6 CG HIS A 1 12.164 -11.415 2.052 1.00 0.00 C ATOM 7 ND1 HIS A 1 12.578 -12.677 1.680 1.00 0.00 N ATOM 8 CD2 HIS A 1 12.677 -11.202 3.287 1.00 0.00 C ATOM 9 CE1 HIS A 1 13.308 -13.202 2.648 1.00 0.00 C ATOM 10 NE2 HIS A 1 13.384 -12.327 3.634 1.00 0.00 N ATOM 0 H1 HIS A 1 9.411 -12.353 0.930 1.00 0.00 H new ATOM 0 H2 HIS A 1 8.055 -11.353 1.135 1.00 0.00 H new ATOM 0 H3 HIS A 1 9.098 -11.108 -0.182 1.00 0.00 H new ATOM 0 HA HIS A 1 9.777 -10.729 2.689 1.00 0.00 H new ATOM 0 HB2 HIS A 1 11.343 -10.927 0.159 1.00 0.00 H new ATOM 0 HB3 HIS A 1 11.745 -9.541 1.154 1.00 0.00 H new ATOM 0 HD2 HIS A 1 12.553 -10.313 3.887 1.00 0.00 H new ATOM 0 HE1 HIS A 1 13.765 -14.181 2.635 1.00 0.00 H new ATOM 0 HE2 HIS A 1 13.886 -12.464 4.511 1.00 0.00 H new HETATM 21 N AIB A 2 9.263 -8.319 2.632 1.00 0.00 N HETATM 22 CA AIB A 2 8.793 -6.932 2.644 1.00 0.00 C HETATM 23 C AIB A 2 8.787 -6.412 4.084 1.00 0.00 C HETATM 24 O AIB A 2 7.735 -6.320 4.717 1.00 0.00 O HETATM 25 CB1 AIB A 2 7.395 -6.856 2.060 1.00 0.00 C HETATM 26 CB2 AIB A 2 9.700 -6.071 1.785 1.00 0.00 C HETATM 0 H AIB A 2 9.508 -8.688 3.551 1.00 0.00 H new HETATM 0 HB11 AIB A 2 7.051 -5.822 2.072 1.00 0.00 H new HETATM 0 HB12 AIB A 2 7.409 -7.222 1.033 1.00 0.00 H new HETATM 0 HB13 AIB A 2 6.718 -7.470 2.655 1.00 0.00 H new HETATM 0 HB21 AIB A 2 9.344 -5.041 1.799 1.00 0.00 H new HETATM 0 HB22 AIB A 2 10.716 -6.109 2.177 1.00 0.00 H new HETATM 0 HB23 AIB A 2 9.692 -6.444 0.761 1.00 0.00 H new ATOM 34 N GLU A 3 9.969 -6.075 4.593 1.00 0.00 N ATOM 35 CA GLU A 3 10.102 -5.566 5.954 1.00 0.00 C ATOM 36 C GLU A 3 9.174 -4.377 6.190 1.00 0.00 C ATOM 37 O GLU A 3 8.739 -4.131 7.314 1.00 0.00 O ATOM 38 CB GLU A 3 11.551 -5.157 6.227 1.00 0.00 C ATOM 39 CG GLU A 3 11.784 -4.639 7.637 1.00 0.00 C ATOM 40 CD GLU A 3 11.988 -5.756 8.641 1.00 0.00 C ATOM 41 OE1 GLU A 3 10.984 -6.226 9.218 1.00 0.00 O ATOM 42 OE2 GLU A 3 13.150 -6.159 8.852 1.00 0.00 O ATOM 0 H GLU A 3 10.849 -6.146 4.082 1.00 0.00 H new ATOM 0 HA GLU A 3 9.818 -6.364 6.640 1.00 0.00 H new ATOM 0 HB2 GLU A 3 12.200 -6.015 6.053 1.00 0.00 H new ATOM 0 HB3 GLU A 3 11.842 -4.386 5.513 1.00 0.00 H new ATOM 0 HG2 GLU A 3 12.658 -3.987 7.641 1.00 0.00 H new ATOM 0 HG3 GLU A 3 10.932 -4.032 7.943 1.00 0.00 H new ATOM 49 N GLY A 4 8.876 -3.644 5.122 1.00 0.00 N ATOM 50 CA GLY A 4 8.002 -2.491 5.236 1.00 0.00 C ATOM 51 C GLY A 4 6.555 -2.880 5.469 1.00 0.00 C ATOM 52 O GLY A 4 5.884 -2.308 6.329 1.00 0.00 O ATOM 0 H GLY A 4 9.224 -3.828 4.181 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.342 -1.861 6.058 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.073 -1.894 4.327 1.00 0.00 H new ATOM 56 N LYS A 5 6.072 -3.854 4.704 1.00 0.00 N ATOM 57 CA LYS A 5 4.694 -4.313 4.836 1.00 0.00 C ATOM 58 C LYS A 5 4.424 -4.818 6.252 1.00 0.00 C ATOM 59 O LYS A 5 3.296 -4.752 6.741 1.00 0.00 O ATOM 60 CB LYS A 5 4.394 -5.408 3.799 1.00 0.00 C ATOM 61 CG LYS A 5 4.616 -6.831 4.297 1.00 0.00 C ATOM 62 CD LYS A 5 3.314 -7.469 4.764 1.00 0.00 C ATOM 63 CE LYS A 5 3.404 -7.950 6.205 1.00 0.00 C ATOM 64 NZ LYS A 5 2.533 -7.184 7.094 1.00 0.00 N ATOM 0 H LYS A 5 6.613 -4.339 3.988 1.00 0.00 H new ATOM 0 HA LYS A 5 4.030 -3.469 4.648 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.358 -5.308 3.474 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.021 -5.242 2.923 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.052 -7.433 3.499 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.333 -6.823 5.118 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.502 -6.747 4.672 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.068 -8.310 4.115 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.133 -9.005 6.253 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.435 -7.870 6.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.625 -7.544 8.065 1.00 0.00 H new ATOM 76 N PHE A 6 5.470 -5.320 6.905 1.00 0.00 N ATOM 77 CA PHE A 6 5.353 -5.836 8.266 1.00 0.00 C ATOM 78 C PHE A 6 4.596 -4.860 9.160 1.00 0.00 C ATOM 79 O PHE A 6 3.467 -5.125 9.572 1.00 0.00 O ATOM 80 CB PHE A 6 6.741 -6.103 8.851 1.00 0.00 C ATOM 81 CG PHE A 6 6.708 -6.723 10.219 1.00 0.00 C ATOM 82 CD1 PHE A 6 6.038 -7.916 10.437 1.00 0.00 C ATOM 83 CD2 PHE A 6 7.346 -6.111 11.286 1.00 0.00 C ATOM 84 CE1 PHE A 6 6.005 -8.487 11.695 1.00 0.00 C ATOM 85 CE2 PHE A 6 7.316 -6.678 12.546 1.00 0.00 C ATOM 86 CZ PHE A 6 6.645 -7.868 12.751 1.00 0.00 C ATOM 0 H PHE A 6 6.409 -5.380 6.512 1.00 0.00 H new ATOM 0 HA PHE A 6 4.793 -6.770 8.224 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.290 -6.760 8.177 1.00 0.00 H new ATOM 0 HB3 PHE A 6 7.292 -5.164 8.900 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.536 -8.405 9.615 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.872 -5.181 11.131 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.479 -9.417 11.852 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.817 -6.191 13.370 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.621 -8.313 13.735 1.00 0.00 H new ATOM 96 N THR A 7 5.227 -3.729 9.453 1.00 0.00 N ATOM 97 CA THR A 7 4.616 -2.709 10.296 1.00 0.00 C ATOM 98 C THR A 7 3.450 -2.025 9.586 1.00 0.00 C ATOM 99 O THR A 7 2.591 -1.421 10.228 1.00 0.00 O ATOM 100 CB THR A 7 5.643 -1.641 10.715 1.00 0.00 C ATOM 101 OG1 THR A 7 6.837 -2.270 11.198 1.00 0.00 O ATOM 102 CG2 THR A 7 5.071 -0.735 11.795 1.00 0.00 C ATOM 0 H THR A 7 6.162 -3.495 9.119 1.00 0.00 H new ATOM 0 HA THR A 7 4.244 -3.218 11.185 1.00 0.00 H new ATOM 0 HB THR A 7 5.880 -1.035 9.841 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.485 -1.583 11.461 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.814 0.011 12.075 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.180 -0.235 11.416 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.809 -1.331 12.669 1.00 0.00 H new ATOM 110 N SER A 8 3.426 -2.120 8.260 1.00 0.00 N ATOM 111 CA SER A 8 2.364 -1.507 7.471 1.00 0.00 C ATOM 112 C SER A 8 0.998 -2.064 7.863 1.00 0.00 C ATOM 113 O SER A 8 0.118 -1.322 8.301 1.00 0.00 O ATOM 114 CB SER A 8 2.611 -1.737 5.979 1.00 0.00 C ATOM 115 OG SER A 8 1.694 -0.999 5.190 1.00 0.00 O ATOM 0 H SER A 8 4.129 -2.615 7.711 1.00 0.00 H new ATOM 0 HA SER A 8 2.370 -0.436 7.674 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.630 -1.444 5.727 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.519 -2.799 5.751 1.00 0.00 H new ATOM 0 HG SER A 8 1.874 -1.162 4.241 1.00 0.00 H new ATOM 121 N GLU A 9 0.828 -3.373 7.698 1.00 0.00 N ATOM 122 CA GLU A 9 -0.433 -4.029 8.030 1.00 0.00 C ATOM 123 C GLU A 9 -0.639 -4.090 9.541 1.00 0.00 C ATOM 124 O GLU A 9 -1.766 -3.990 10.027 1.00 0.00 O ATOM 125 CB GLU A 9 -0.474 -5.440 7.434 1.00 0.00 C ATOM 126 CG GLU A 9 0.477 -6.420 8.105 1.00 0.00 C ATOM 127 CD GLU A 9 1.210 -7.299 7.110 1.00 0.00 C ATOM 128 OE1 GLU A 9 0.591 -8.024 6.331 1.00 0.00 O ATOM 0 H GLU A 9 1.547 -4.000 7.337 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.242 -3.439 7.599 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.491 -5.826 7.509 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.232 -5.383 6.373 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.204 -5.866 8.698 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.084 -7.050 8.795 1.00 0.00 H new ATOM 135 N PHE A 10 0.454 -4.248 10.280 1.00 0.00 N ATOM 136 CA PHE A 10 0.388 -4.316 11.735 1.00 0.00 C ATOM 137 C PHE A 10 0.173 -2.927 12.324 1.00 0.00 C ATOM 138 O PHE A 10 -0.919 -2.598 12.786 1.00 0.00 O ATOM 139 CB PHE A 10 1.669 -4.934 12.298 1.00 0.00 C ATOM 140 CG PHE A 10 1.504 -6.360 12.740 1.00 0.00 C ATOM 141 CD1 PHE A 10 1.274 -7.364 11.813 1.00 0.00 C ATOM 142 CD2 PHE A 10 1.577 -6.696 14.082 1.00 0.00 C ATOM 143 CE1 PHE A 10 1.121 -8.677 12.216 1.00 0.00 C ATOM 144 CE2 PHE A 10 1.425 -8.007 14.492 1.00 0.00 C ATOM 145 CZ PHE A 10 1.197 -8.999 13.558 1.00 0.00 C ATOM 0 H PHE A 10 1.395 -4.331 9.896 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.457 -4.947 12.012 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.450 -4.886 11.539 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.009 -4.337 13.144 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.214 -7.117 10.763 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.755 -5.924 14.816 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.942 -9.450 11.484 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.484 -8.256 15.541 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.078 -10.024 13.876 1.00 0.00 H new HETATM 155 C PH8 A 11 0.949 0.245 11.684 1.00 0.00 C HETATM 156 N PH8 A 11 1.223 -2.114 12.297 1.00 0.00 N HETATM 157 O PH8 A 11 1.371 1.397 11.775 1.00 0.00 O HETATM 158 CA PH8 A 11 1.151 -0.756 12.819 1.00 0.00 C HETATM 159 CB PH8 A 11 2.424 -0.418 13.598 1.00 0.00 C HETATM 160 CG PH8 A 11 2.384 -1.825 16.386 1.00 0.00 C HETATM 161 CI PH8 A 11 2.157 0.240 14.942 1.00 0.00 C HETATM 162 CJ PH8 A 11 1.486 -0.721 15.909 1.00 0.00 C HETATM 163 CZ PH8 A 11 4.048 -3.869 17.270 1.00 0.00 C HETATM 164 CD1 PH8 A 11 2.567 -2.967 15.622 1.00 0.00 C HETATM 165 CD2 PH8 A 11 3.046 -1.722 17.599 1.00 0.00 C HETATM 166 CE1 PH8 A 11 3.394 -3.984 16.059 1.00 0.00 C HETATM 167 CE2 PH8 A 11 3.874 -2.736 18.041 1.00 0.00 C HETATM 181 N NH2 A 12 0.309 -0.203 10.608 1.00 0.00 N TER 184 NH2 A 12