USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 94 hydrogens (0 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 Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 75 N ARG A 5 -4.099 1.027 0.303 1.00 0.00 N ATOM 76 CA ARG A 5 -3.143 -0.067 0.426 1.00 0.00 C ATOM 77 C ARG A 5 -2.227 -0.118 -0.794 1.00 0.00 C ATOM 78 O ARG A 5 -1.166 -0.735 -0.757 1.00 0.00 O ATOM 79 CB ARG A 5 -3.866 -1.406 0.594 1.00 0.00 C ATOM 80 CG ARG A 5 -4.637 -1.527 1.898 1.00 0.00 C ATOM 81 CD ARG A 5 -3.707 -1.504 3.102 1.00 0.00 C ATOM 82 NE ARG A 5 -4.441 -1.659 4.356 1.00 0.00 N ATOM 83 CZ ARG A 5 -3.875 -1.639 5.562 1.00 0.00 C ATOM 84 NH1 ARG A 5 -2.560 -1.499 5.683 1.00 0.00 N1+ ATOM 85 NH2 ARG A 5 -4.623 -1.765 6.649 1.00 0.00 N ATOM 0 HA ARG A 5 -2.537 0.114 1.314 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.555 -1.543 -0.239 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.135 -2.213 0.539 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.353 -0.709 1.975 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.210 -2.454 1.898 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.972 -2.304 3.009 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.155 -0.564 3.117 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.451 -1.791 4.305 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.978 -1.406 4.850 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.132 -1.484 6.609 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.633 -1.877 6.563 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.188 -1.750 7.572 1.00 0.00 H new ATOM 99 N ILE A 6 -2.653 0.526 -1.874 1.00 0.00 N ATOM 100 CA ILE A 6 -1.851 0.626 -3.092 1.00 0.00 C ATOM 101 C ILE A 6 -0.693 1.598 -2.860 1.00 0.00 C ATOM 102 O ILE A 6 0.426 1.379 -3.321 1.00 0.00 O ATOM 103 CB ILE A 6 -2.713 1.094 -4.298 1.00 0.00 C ATOM 104 CG1 ILE A 6 -3.550 -0.053 -4.894 1.00 0.00 C ATOM 105 CG2 ILE A 6 -1.838 1.703 -5.386 1.00 0.00 C ATOM 106 CD1 ILE A 6 -4.191 -0.984 -3.885 1.00 0.00 C ATOM 0 H ILE A 6 -3.558 0.992 -1.933 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.457 -0.362 -3.330 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.399 1.851 -3.917 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.335 0.378 -5.515 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.911 -0.642 -5.552 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.464 2.023 -6.219 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.302 2.563 -4.983 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.121 0.960 -5.735 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.757 -1.755 -4.409 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.416 -1.452 -3.278 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.862 -0.416 -3.241 1.00 0.00 H new ATOM 118 N ILE A 7 -0.965 2.668 -2.123 1.00 0.00 N ATOM 119 CA ILE A 7 0.088 3.580 -1.695 1.00 0.00 C ATOM 120 C ILE A 7 1.036 2.837 -0.764 1.00 0.00 C ATOM 121 O ILE A 7 2.255 2.954 -0.870 1.00 0.00 O ATOM 122 CB ILE A 7 -0.479 4.842 -0.985 1.00 0.00 C ATOM 123 CG1 ILE A 7 -1.085 5.821 -2.001 1.00 0.00 C ATOM 124 CG2 ILE A 7 0.601 5.545 -0.171 1.00 0.00 C ATOM 125 CD1 ILE A 7 -2.348 5.331 -2.673 1.00 0.00 C ATOM 0 H ILE A 7 -1.901 2.925 -1.810 1.00 0.00 H new ATOM 0 HA ILE A 7 0.620 3.926 -2.581 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.266 4.509 -0.308 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.300 6.762 -1.495 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.341 6.035 -2.768 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.177 6.424 0.314 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.987 4.863 0.586 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.412 5.852 -0.831 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.704 6.087 -3.373 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.138 4.407 -3.212 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.113 5.146 -1.919 1.00 0.00 H new ATOM 137 N ARG A 8 0.459 2.035 0.121 1.00 0.00 N ATOM 138 CA ARG A 8 1.240 1.189 1.015 1.00 0.00 C ATOM 139 C ARG A 8 1.984 0.121 0.223 1.00 0.00 C ATOM 140 O ARG A 8 2.986 -0.412 0.683 1.00 0.00 O ATOM 141 CB ARG A 8 0.336 0.535 2.058 1.00 0.00 C ATOM 142 CG ARG A 8 -0.374 1.533 2.955 1.00 0.00 C ATOM 143 CD ARG A 8 0.615 2.363 3.758 1.00 0.00 C ATOM 144 NE ARG A 8 -0.051 3.413 4.525 1.00 0.00 N ATOM 145 CZ ARG A 8 0.568 4.487 5.013 1.00 0.00 C ATOM 146 NH1 ARG A 8 1.879 4.633 4.856 1.00 0.00 N1+ ATOM 147 NH2 ARG A 8 -0.125 5.410 5.666 1.00 0.00 N ATOM 0 H ARG A 8 -0.551 1.952 0.239 1.00 0.00 H new ATOM 0 HA ARG A 8 1.969 1.815 1.529 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.408 -0.078 1.549 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.933 -0.136 2.676 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -0.995 2.192 2.348 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.041 1.003 3.634 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.168 1.713 4.436 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.343 2.813 3.083 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.052 3.318 4.698 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.416 3.921 4.360 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.349 5.457 5.231 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.131 5.297 5.794 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.348 6.233 6.040 1.00 0.00 H new ATOM 161 N LYS A 9 1.485 -0.178 -0.970 1.00 0.00 N ATOM 162 CA LYS A 9 2.130 -1.126 -1.866 1.00 0.00 C ATOM 163 C LYS A 9 3.446 -0.553 -2.358 1.00 0.00 C ATOM 164 O LYS A 9 4.441 -1.263 -2.496 1.00 0.00 O ATOM 165 CB LYS A 9 1.227 -1.429 -3.055 1.00 0.00 C ATOM 166 CG LYS A 9 1.650 -2.652 -3.831 1.00 0.00 C ATOM 167 CD LYS A 9 1.561 -3.897 -2.977 1.00 0.00 C ATOM 168 CE LYS A 9 1.924 -5.139 -3.768 1.00 0.00 C ATOM 169 NZ LYS A 9 1.843 -6.368 -2.941 1.00 0.00 N1+ ATOM 0 H LYS A 9 0.626 0.228 -1.341 1.00 0.00 H new ATOM 0 HA LYS A 9 2.318 -2.051 -1.321 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.206 -1.568 -2.700 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.218 -0.568 -3.724 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.017 -2.765 -4.711 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.672 -2.524 -4.188 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.229 -3.801 -2.121 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.550 -3.998 -2.583 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.255 -5.233 -4.623 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.934 -5.034 -4.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.099 -7.193 -3.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.500 -6.291 -2.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.873 -6.483 -2.584 1.00 0.00 H new ATOM 183 N PHE A 10 3.438 0.745 -2.617 1.00 0.00 N ATOM 184 CA PHE A 10 4.635 1.461 -3.030 1.00 0.00 C ATOM 185 C PHE A 10 5.638 1.468 -1.887 1.00 0.00 C ATOM 186 O PHE A 10 6.853 1.442 -2.089 1.00 0.00 O ATOM 187 CB PHE A 10 4.277 2.895 -3.422 1.00 0.00 C ATOM 188 CG PHE A 10 3.247 2.993 -4.513 1.00 0.00 C ATOM 189 CD1 PHE A 10 3.033 1.940 -5.388 1.00 0.00 C ATOM 190 CD2 PHE A 10 2.502 4.148 -4.664 1.00 0.00 C ATOM 191 CE1 PHE A 10 2.092 2.038 -6.395 1.00 0.00 C ATOM 192 CE2 PHE A 10 1.557 4.253 -5.667 1.00 0.00 C ATOM 193 CZ PHE A 10 1.353 3.198 -6.534 1.00 0.00 C ATOM 0 H PHE A 10 2.605 1.330 -2.547 1.00 0.00 H new ATOM 0 HA PHE A 10 5.075 0.962 -3.893 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.909 3.420 -2.541 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.182 3.409 -3.744 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.608 1.032 -5.282 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.660 4.977 -3.991 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.934 1.211 -7.071 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.979 5.159 -5.772 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.617 3.279 -7.320 1.00 0.00 H new ATOM 203 N ILE A 11 5.096 1.491 -0.683 1.00 0.00 N ATOM 204 CA ILE A 11 5.890 1.438 0.541 1.00 0.00 C ATOM 205 C ILE A 11 6.401 0.024 0.763 1.00 0.00 C ATOM 206 O ILE A 11 7.480 -0.184 1.315 1.00 0.00 O ATOM 207 CB ILE A 11 5.080 1.940 1.765 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.041 3.473 1.791 1.00 0.00 C ATOM 209 CG2 ILE A 11 5.685 1.427 3.057 1.00 0.00 C ATOM 210 CD1 ILE A 11 4.805 4.104 0.440 1.00 0.00 C ATOM 0 H ILE A 11 4.090 1.547 -0.521 1.00 0.00 H new ATOM 0 HA ILE A 11 6.744 2.106 0.428 1.00 0.00 H new ATOM 0 HB ILE A 11 4.064 1.557 1.674 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.254 3.795 2.473 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.984 3.843 2.194 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.101 1.791 3.902 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.678 0.337 3.054 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.711 1.783 3.145 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.791 5.189 0.543 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.605 3.814 -0.242 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.849 3.765 0.042 1.00 0.00 H new ATOM 222 N LYS A 12 5.637 -0.942 0.279 1.00 0.00 N ATOM 223 CA LYS A 12 6.091 -2.326 0.257 1.00 0.00 C ATOM 224 C LYS A 12 7.183 -2.482 -0.797 1.00 0.00 C ATOM 225 O LYS A 12 7.838 -3.519 -0.895 1.00 0.00 O ATOM 226 CB LYS A 12 4.928 -3.281 -0.014 1.00 0.00 C ATOM 227 CG LYS A 12 3.922 -3.333 1.124 1.00 0.00 C ATOM 228 CD LYS A 12 2.787 -4.298 0.835 1.00 0.00 C ATOM 229 CE LYS A 12 1.817 -4.373 2.003 1.00 0.00 C ATOM 230 NZ LYS A 12 0.707 -5.324 1.745 1.00 0.00 N1+ ATOM 0 H LYS A 12 4.703 -0.796 -0.103 1.00 0.00 H new ATOM 0 HA LYS A 12 6.500 -2.582 1.235 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.419 -2.974 -0.927 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.321 -4.282 -0.190 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.428 -3.633 2.042 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.516 -2.336 1.295 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.256 -3.980 -0.062 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.192 -5.289 0.631 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.354 -4.678 2.901 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.407 -3.382 2.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.069 -5.344 2.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.178 -5.020 0.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.095 -6.275 1.585 1.00 0.00 H new