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 -4.343 0.881 0.160 1.00 0.00 N ATOM 76 CA ARG A 5 -3.308 -0.092 0.480 1.00 0.00 C ATOM 77 C ARG A 5 -2.280 -0.117 -0.642 1.00 0.00 C ATOM 78 O ARG A 5 -1.168 -0.606 -0.472 1.00 0.00 O ATOM 79 CB ARG A 5 -3.920 -1.483 0.688 1.00 0.00 C ATOM 80 CG ARG A 5 -5.165 -1.471 1.567 1.00 0.00 C ATOM 81 CD ARG A 5 -4.892 -0.853 2.931 1.00 0.00 C ATOM 82 NE ARG A 5 -6.119 -0.380 3.567 1.00 0.00 N ATOM 83 CZ ARG A 5 -6.154 0.527 4.542 1.00 0.00 C ATOM 84 NH1 ARG A 5 -5.024 1.005 5.057 1.00 0.00 N1+ ATOM 85 NH2 ARG A 5 -7.322 0.942 5.013 1.00 0.00 N ATOM 0 HA ARG A 5 -2.817 0.197 1.409 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.174 -1.909 -0.283 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.173 -2.137 1.138 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.957 -0.912 1.067 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.528 -2.491 1.697 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.410 -1.589 3.574 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.196 -0.022 2.821 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.005 -0.769 3.244 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.124 0.677 4.705 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.057 1.699 5.803 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.189 0.567 4.629 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.353 1.636 5.760 1.00 0.00 H new ATOM 99 N ILE A 6 -2.680 0.415 -1.791 1.00 0.00 N ATOM 100 CA ILE A 6 -1.798 0.567 -2.944 1.00 0.00 C ATOM 101 C ILE A 6 -0.721 1.614 -2.643 1.00 0.00 C ATOM 102 O ILE A 6 0.428 1.477 -3.057 1.00 0.00 O ATOM 103 CB ILE A 6 -2.612 0.975 -4.206 1.00 0.00 C ATOM 104 CG1 ILE A 6 -3.270 -0.240 -4.884 1.00 0.00 C ATOM 105 CG2 ILE A 6 -1.738 1.715 -5.209 1.00 0.00 C ATOM 106 CD1 ILE A 6 -3.913 -1.235 -3.939 1.00 0.00 C ATOM 0 H ILE A 6 -3.628 0.755 -1.951 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.316 -0.390 -3.144 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.403 1.643 -3.865 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.028 0.119 -5.580 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.515 -0.759 -5.475 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.334 1.987 -6.080 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.338 2.617 -4.747 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.915 1.071 -5.519 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.348 -2.053 -4.513 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.159 -1.630 -3.258 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.695 -0.738 -3.365 1.00 0.00 H new ATOM 118 N ILE A 7 -1.093 2.653 -1.902 1.00 0.00 N ATOM 119 CA ILE A 7 -0.120 3.634 -1.432 1.00 0.00 C ATOM 120 C ILE A 7 0.847 2.956 -0.468 1.00 0.00 C ATOM 121 O ILE A 7 2.057 3.167 -0.525 1.00 0.00 O ATOM 122 CB ILE A 7 -0.801 4.852 -0.744 1.00 0.00 C ATOM 123 CG1 ILE A 7 -1.427 5.794 -1.783 1.00 0.00 C ATOM 124 CG2 ILE A 7 0.189 5.621 0.123 1.00 0.00 C ATOM 125 CD1 ILE A 7 -2.641 5.230 -2.492 1.00 0.00 C ATOM 0 H ILE A 7 -2.054 2.837 -1.615 1.00 0.00 H new ATOM 0 HA ILE A 7 0.420 4.018 -2.297 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.592 4.462 -0.104 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.710 6.723 -1.288 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.672 6.046 -2.527 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.317 6.466 0.590 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.584 4.962 0.896 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.008 5.986 -0.496 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.017 5.962 -3.207 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.363 4.317 -3.019 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.417 5.005 -1.761 1.00 0.00 H new ATOM 137 N ARG A 8 0.300 2.104 0.388 1.00 0.00 N ATOM 138 CA ARG A 8 1.108 1.303 1.298 1.00 0.00 C ATOM 139 C ARG A 8 1.933 0.284 0.514 1.00 0.00 C ATOM 140 O ARG A 8 2.964 -0.183 0.984 1.00 0.00 O ATOM 141 CB ARG A 8 0.208 0.589 2.305 1.00 0.00 C ATOM 142 CG ARG A 8 -0.604 1.537 3.173 1.00 0.00 C ATOM 143 CD ARG A 8 0.289 2.366 4.083 1.00 0.00 C ATOM 144 NE ARG A 8 1.074 1.527 4.990 1.00 0.00 N ATOM 145 CZ ARG A 8 2.226 1.898 5.543 1.00 0.00 C ATOM 146 NH1 ARG A 8 2.730 3.103 5.302 1.00 0.00 N1+ ATOM 147 NH2 ARG A 8 2.872 1.062 6.346 1.00 0.00 N ATOM 0 H ARG A 8 -0.705 1.949 0.472 1.00 0.00 H new ATOM 0 HA ARG A 8 1.788 1.962 1.837 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.472 -0.071 1.767 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.823 -0.041 2.947 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.192 2.199 2.538 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.309 0.965 3.777 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.961 2.973 3.477 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.324 3.054 4.665 1.00 0.00 H new ATOM 0 HE ARG A 8 0.715 0.599 5.212 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.233 3.750 4.690 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.614 3.381 5.729 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.485 0.138 6.538 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.755 1.344 6.771 1.00 0.00 H new ATOM 161 N LYS A 9 1.471 -0.039 -0.689 1.00 0.00 N ATOM 162 CA LYS A 9 2.179 -0.958 -1.571 1.00 0.00 C ATOM 163 C LYS A 9 3.463 -0.314 -2.064 1.00 0.00 C ATOM 164 O LYS A 9 4.480 -0.979 -2.242 1.00 0.00 O ATOM 165 CB LYS A 9 1.306 -1.332 -2.764 1.00 0.00 C ATOM 166 CG LYS A 9 1.794 -2.557 -3.502 1.00 0.00 C ATOM 167 CD LYS A 9 1.789 -3.773 -2.599 1.00 0.00 C ATOM 168 CE LYS A 9 2.195 -5.024 -3.354 1.00 0.00 C ATOM 169 NZ LYS A 9 2.308 -6.202 -2.456 1.00 0.00 N1+ ATOM 0 H LYS A 9 0.601 0.326 -1.078 1.00 0.00 H new ATOM 0 HA LYS A 9 2.417 -1.862 -1.011 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.287 -1.506 -2.419 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.269 -0.491 -3.456 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.159 -2.741 -4.369 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.802 -2.382 -3.877 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.472 -3.612 -1.765 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.794 -3.909 -2.175 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.462 -5.231 -4.134 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.150 -4.854 -3.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.587 -7.036 -3.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.026 -6.015 -1.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.390 -6.381 -2.001 1.00 0.00 H new ATOM 183 N PHE A 10 3.395 0.991 -2.279 1.00 0.00 N ATOM 184 CA PHE A 10 4.557 1.774 -2.667 1.00 0.00 C ATOM 185 C PHE A 10 5.560 1.794 -1.529 1.00 0.00 C ATOM 186 O PHE A 10 6.772 1.821 -1.736 1.00 0.00 O ATOM 187 CB PHE A 10 4.135 3.203 -2.994 1.00 0.00 C ATOM 188 CG PHE A 10 3.135 3.309 -4.109 1.00 0.00 C ATOM 189 CD1 PHE A 10 2.960 2.270 -5.008 1.00 0.00 C ATOM 190 CD2 PHE A 10 2.379 4.456 -4.260 1.00 0.00 C ATOM 191 CE1 PHE A 10 2.046 2.375 -6.038 1.00 0.00 C ATOM 192 CE2 PHE A 10 1.461 4.567 -5.286 1.00 0.00 C ATOM 193 CZ PHE A 10 1.295 3.524 -6.176 1.00 0.00 C ATOM 0 H PHE A 10 2.537 1.535 -2.190 1.00 0.00 H new ATOM 0 HA PHE A 10 5.012 1.322 -3.548 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.714 3.660 -2.098 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.021 3.780 -3.259 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.545 1.368 -4.902 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.507 5.275 -3.568 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.919 1.559 -6.734 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.874 5.467 -5.392 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.578 3.608 -6.979 1.00 0.00 H new ATOM 203 N ILE A 11 5.020 1.785 -0.327 1.00 0.00 N ATOM 204 CA ILE A 11 5.814 1.755 0.896 1.00 0.00 C ATOM 205 C ILE A 11 6.398 0.371 1.096 1.00 0.00 C ATOM 206 O ILE A 11 7.537 0.217 1.535 1.00 0.00 O ATOM 207 CB ILE A 11 4.965 2.185 2.117 1.00 0.00 C ATOM 208 CG1 ILE A 11 4.862 3.713 2.182 1.00 0.00 C ATOM 209 CG2 ILE A 11 5.561 1.653 3.403 1.00 0.00 C ATOM 210 CD1 ILE A 11 4.591 4.360 0.846 1.00 0.00 C ATOM 0 H ILE A 11 4.013 1.798 -0.165 1.00 0.00 H new ATOM 0 HA ILE A 11 6.634 2.467 0.801 1.00 0.00 H new ATOM 0 HB ILE A 11 3.966 1.765 1.999 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.067 3.986 2.876 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.791 4.114 2.588 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.947 1.968 4.246 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.594 0.564 3.365 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.572 2.043 3.524 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.531 5.441 0.971 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.398 4.119 0.154 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.648 3.988 0.446 1.00 0.00 H new ATOM 222 N LYS A 12 5.622 -0.629 0.721 1.00 0.00 N ATOM 223 CA LYS A 12 6.109 -2.000 0.701 1.00 0.00 C ATOM 224 C LYS A 12 7.075 -2.165 -0.460 1.00 0.00 C ATOM 225 O LYS A 12 7.797 -3.158 -0.560 1.00 0.00 O ATOM 226 CB LYS A 12 4.952 -2.994 0.588 1.00 0.00 C ATOM 227 CG LYS A 12 4.048 -3.007 1.807 1.00 0.00 C ATOM 228 CD LYS A 12 2.922 -4.013 1.656 1.00 0.00 C ATOM 229 CE LYS A 12 2.001 -4.001 2.866 1.00 0.00 C ATOM 230 NZ LYS A 12 0.894 -4.984 2.729 1.00 0.00 N1+ ATOM 0 H LYS A 12 4.652 -0.520 0.426 1.00 0.00 H new ATOM 0 HA LYS A 12 6.626 -2.209 1.637 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.358 -2.751 -0.293 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.356 -3.995 0.434 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.635 -3.247 2.694 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.630 -2.012 1.961 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.348 -3.786 0.758 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.339 -5.011 1.524 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.577 -4.226 3.763 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.585 -3.002 2.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.289 -4.945 3.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.328 -4.755 1.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.290 -5.941 2.630 1.00 0.00 H new