USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=1 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+ -151:sc= -0.857 (180deg=-2.08!) USER MOD ----------------------------------------------------------------- ATOM 75 N ARG A 5 -4.138 1.037 0.255 1.00 0.00 N ATOM 76 CA ARG A 5 -3.193 -0.063 0.360 1.00 0.00 C ATOM 77 C ARG A 5 -2.295 -0.092 -0.872 1.00 0.00 C ATOM 78 O ARG A 5 -1.236 -0.704 -0.867 1.00 0.00 O ATOM 79 CB ARG A 5 -3.935 -1.390 0.528 1.00 0.00 C ATOM 80 CG ARG A 5 -4.878 -1.406 1.723 1.00 0.00 C ATOM 81 CD ARG A 5 -4.128 -1.235 3.036 1.00 0.00 C ATOM 82 NE ARG A 5 -5.027 -0.908 4.143 1.00 0.00 N ATOM 83 CZ ARG A 5 -4.707 -1.033 5.430 1.00 0.00 C ATOM 84 NH1 ARG A 5 -3.528 -1.527 5.783 1.00 0.00 N1+ ATOM 85 NH2 ARG A 5 -5.569 -0.660 6.364 1.00 0.00 N ATOM 0 HA ARG A 5 -2.569 0.086 1.241 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.504 -1.597 -0.378 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.207 -2.194 0.638 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.613 -0.608 1.617 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.429 -2.346 1.739 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.588 -2.153 3.267 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.384 -0.446 2.928 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.959 -0.562 3.915 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.860 -1.814 5.067 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.289 -1.620 6.770 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.476 -0.278 6.097 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.326 -0.755 7.350 1.00 0.00 H new ATOM 99 N ILE A 6 -2.739 0.580 -1.927 1.00 0.00 N ATOM 100 CA ILE A 6 -1.933 0.762 -3.131 1.00 0.00 C ATOM 101 C ILE A 6 -0.762 1.697 -2.821 1.00 0.00 C ATOM 102 O ILE A 6 0.338 1.526 -3.332 1.00 0.00 O ATOM 103 CB ILE A 6 -2.785 1.339 -4.298 1.00 0.00 C ATOM 104 CG1 ILE A 6 -3.602 0.247 -5.014 1.00 0.00 C ATOM 105 CG2 ILE A 6 -1.909 2.068 -5.307 1.00 0.00 C ATOM 106 CD1 ILE A 6 -4.281 -0.757 -4.104 1.00 0.00 C ATOM 0 H ILE A 6 -3.662 1.012 -1.974 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.554 -0.210 -3.445 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.484 2.047 -3.853 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.363 0.730 -5.627 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.941 -0.292 -5.693 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.531 2.461 -6.112 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.392 2.891 -4.813 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.176 1.375 -5.720 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.829 -1.482 -4.706 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.529 -1.275 -3.508 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.974 -0.238 -3.442 1.00 0.00 H new ATOM 118 N ILE A 7 -0.999 2.678 -1.959 1.00 0.00 N ATOM 119 CA ILE A 7 0.081 3.529 -1.480 1.00 0.00 C ATOM 120 C ILE A 7 1.016 2.704 -0.603 1.00 0.00 C ATOM 121 O ILE A 7 2.236 2.873 -0.634 1.00 0.00 O ATOM 122 CB ILE A 7 -0.442 4.768 -0.704 1.00 0.00 C ATOM 123 CG1 ILE A 7 -1.019 5.804 -1.675 1.00 0.00 C ATOM 124 CG2 ILE A 7 0.663 5.398 0.137 1.00 0.00 C ATOM 125 CD1 ILE A 7 -2.365 5.431 -2.257 1.00 0.00 C ATOM 0 H ILE A 7 -1.919 2.902 -1.581 1.00 0.00 H new ATOM 0 HA ILE A 7 0.621 3.910 -2.347 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.232 4.432 -0.033 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.112 6.758 -1.156 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.312 5.953 -2.491 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.267 6.263 0.669 1.00 0.00 H new ATOM 0 HG22 ILE A 7 1.034 4.668 0.857 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.479 5.714 -0.513 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.700 6.218 -2.933 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.277 4.494 -2.807 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.089 5.312 -1.451 1.00 0.00 H new ATOM 137 N ARG A 8 0.431 1.778 0.149 1.00 0.00 N ATOM 138 CA ARG A 8 1.203 0.841 0.951 1.00 0.00 C ATOM 139 C ARG A 8 1.963 -0.122 0.049 1.00 0.00 C ATOM 140 O ARG A 8 2.978 -0.682 0.446 1.00 0.00 O ATOM 141 CB ARG A 8 0.292 0.057 1.897 1.00 0.00 C ATOM 142 CG ARG A 8 -0.464 0.935 2.876 1.00 0.00 C ATOM 143 CD ARG A 8 0.480 1.666 3.815 1.00 0.00 C ATOM 144 NE ARG A 8 -0.231 2.599 4.681 1.00 0.00 N ATOM 145 CZ ARG A 8 0.346 3.295 5.655 1.00 0.00 C ATOM 146 NH1 ARG A 8 1.634 3.120 5.930 1.00 0.00 N1+ ATOM 147 NH2 ARG A 8 -0.373 4.150 6.369 1.00 0.00 N ATOM 0 H ARG A 8 -0.579 1.658 0.219 1.00 0.00 H new ATOM 0 HA ARG A 8 1.916 1.410 1.548 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.424 -0.516 1.307 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.893 -0.661 2.455 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.065 1.660 2.327 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.154 0.323 3.457 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.018 0.941 4.426 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.225 2.207 3.232 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.232 2.725 4.530 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.184 2.449 5.393 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.073 3.656 6.678 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.366 4.272 6.170 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.067 4.686 7.117 1.00 0.00 H new ATOM 161 N LYS A 9 1.461 -0.303 -1.167 1.00 0.00 N ATOM 162 CA LYS A 9 2.125 -1.132 -2.163 1.00 0.00 C ATOM 163 C LYS A 9 3.499 -0.561 -2.471 1.00 0.00 C ATOM 164 O LYS A 9 4.495 -1.281 -2.515 1.00 0.00 O ATOM 165 CB LYS A 9 1.294 -1.187 -3.437 1.00 0.00 C ATOM 166 CG LYS A 9 1.745 -2.261 -4.398 1.00 0.00 C ATOM 167 CD LYS A 9 1.668 -3.626 -3.750 1.00 0.00 C ATOM 168 CE LYS A 9 1.961 -4.734 -4.748 1.00 0.00 C ATOM 169 NZ LYS A 9 1.838 -6.083 -4.137 1.00 0.00 N1+ ATOM 0 H LYS A 9 0.589 0.118 -1.488 1.00 0.00 H new ATOM 0 HA LYS A 9 2.234 -2.142 -1.768 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.250 -1.359 -3.175 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.342 -0.219 -3.936 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.121 -2.242 -5.292 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.768 -2.063 -4.719 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.380 -3.679 -2.926 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.676 -3.772 -3.324 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.274 -4.654 -5.590 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.968 -4.607 -5.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.046 -6.808 -4.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.512 -6.170 -3.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.870 -6.216 -3.781 1.00 0.00 H new ATOM 183 N PHE A 10 3.529 0.746 -2.669 1.00 0.00 N ATOM 184 CA PHE A 10 4.776 1.471 -2.867 1.00 0.00 C ATOM 185 C PHE A 10 5.683 1.313 -1.654 1.00 0.00 C ATOM 186 O PHE A 10 6.902 1.239 -1.777 1.00 0.00 O ATOM 187 CB PHE A 10 4.483 2.946 -3.108 1.00 0.00 C ATOM 188 CG PHE A 10 3.831 3.215 -4.432 1.00 0.00 C ATOM 189 CD1 PHE A 10 4.603 3.481 -5.545 1.00 0.00 C ATOM 190 CD2 PHE A 10 2.452 3.206 -4.564 1.00 0.00 C ATOM 191 CE1 PHE A 10 4.016 3.733 -6.770 1.00 0.00 C ATOM 192 CE2 PHE A 10 1.858 3.457 -5.786 1.00 0.00 C ATOM 193 CZ PHE A 10 2.641 3.723 -6.890 1.00 0.00 C ATOM 0 H PHE A 10 2.695 1.333 -2.697 1.00 0.00 H new ATOM 0 HA PHE A 10 5.286 1.059 -3.738 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.837 3.315 -2.312 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.415 3.508 -3.049 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.679 3.492 -5.457 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.834 3.001 -3.702 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.632 3.938 -7.633 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.782 3.445 -5.877 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.179 3.923 -7.846 1.00 0.00 H new ATOM 203 N ILE A 11 5.069 1.253 -0.480 1.00 0.00 N ATOM 204 CA ILE A 11 5.799 1.071 0.768 1.00 0.00 C ATOM 205 C ILE A 11 6.390 -0.320 0.827 1.00 0.00 C ATOM 206 O ILE A 11 7.500 -0.508 1.316 1.00 0.00 O ATOM 207 CB ILE A 11 4.903 1.343 2.001 1.00 0.00 C ATOM 208 CG1 ILE A 11 4.846 2.843 2.295 1.00 0.00 C ATOM 209 CG2 ILE A 11 5.425 0.604 3.217 1.00 0.00 C ATOM 210 CD1 ILE A 11 4.878 3.696 1.053 1.00 0.00 C ATOM 0 H ILE A 11 4.058 1.328 -0.366 1.00 0.00 H new ATOM 0 HA ILE A 11 6.610 1.799 0.793 1.00 0.00 H new ATOM 0 HB ILE A 11 3.899 0.983 1.776 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.937 3.062 2.854 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.686 3.113 2.934 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.781 0.809 4.072 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.432 -0.467 3.017 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.439 0.938 3.438 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.835 4.748 1.333 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.800 3.504 0.504 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.023 3.453 0.422 1.00 0.00 H new ATOM 222 N LYS A 12 5.663 -1.279 0.279 1.00 0.00 N ATOM 223 CA LYS A 12 6.136 -2.658 0.242 1.00 0.00 C ATOM 224 C LYS A 12 7.420 -2.754 -0.572 1.00 0.00 C ATOM 225 O LYS A 12 8.260 -3.614 -0.323 1.00 0.00 O ATOM 226 CB LYS A 12 5.071 -3.594 -0.335 1.00 0.00 C ATOM 227 CG LYS A 12 3.822 -3.695 0.525 1.00 0.00 C ATOM 228 CD LYS A 12 2.805 -4.673 -0.047 1.00 0.00 C ATOM 229 CE LYS A 12 3.065 -6.109 0.397 1.00 0.00 C ATOM 230 NZ LYS A 12 4.313 -6.674 -0.183 1.00 0.00 N1+ ATOM 0 H LYS A 12 4.747 -1.132 -0.145 1.00 0.00 H new ATOM 0 HA LYS A 12 6.341 -2.971 1.266 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.791 -3.244 -1.329 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.500 -4.589 -0.457 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.100 -4.010 1.531 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.365 -2.710 0.615 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.804 -4.375 0.264 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.829 -4.622 -1.136 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.127 -6.143 1.485 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.220 -6.733 0.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.215 -7.705 -0.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.483 -6.252 -1.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.115 -6.461 0.444 1.00 0.00 H new