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 -4.098 0.779 0.073 1.00 0.00 N ATOM 76 CA ARG A 5 -3.291 -0.435 0.062 1.00 0.00 C ATOM 77 C ARG A 5 -2.349 -0.423 -1.142 1.00 0.00 C ATOM 78 O ARG A 5 -1.356 -1.147 -1.180 1.00 0.00 O ATOM 79 CB ARG A 5 -4.178 -1.687 0.036 1.00 0.00 C ATOM 80 CG ARG A 5 -4.799 -2.054 1.385 1.00 0.00 C ATOM 81 CD ARG A 5 -5.750 -0.983 1.905 1.00 0.00 C ATOM 82 NE ARG A 5 -6.374 -1.369 3.170 1.00 0.00 N ATOM 83 CZ ARG A 5 -6.883 -0.507 4.051 1.00 0.00 C ATOM 84 NH1 ARG A 5 -6.847 0.798 3.815 1.00 0.00 N1+ ATOM 85 NH2 ARG A 5 -7.433 -0.955 5.173 1.00 0.00 N ATOM 0 HA ARG A 5 -2.699 -0.463 0.977 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.978 -1.535 -0.688 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.584 -2.530 -0.317 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.338 -2.997 1.288 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.005 -2.214 2.114 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.204 -0.049 2.040 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.525 -0.795 1.162 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.423 -2.363 3.393 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.428 1.149 2.954 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.239 1.450 4.494 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.466 -1.957 5.360 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.823 -0.297 5.848 1.00 0.00 H new ATOM 99 N ILE A 6 -2.677 0.412 -2.122 1.00 0.00 N ATOM 100 CA ILE A 6 -1.828 0.626 -3.291 1.00 0.00 C ATOM 101 C ILE A 6 -0.656 1.529 -2.897 1.00 0.00 C ATOM 102 O ILE A 6 0.473 1.333 -3.334 1.00 0.00 O ATOM 103 CB ILE A 6 -2.626 1.280 -4.457 1.00 0.00 C ATOM 104 CG1 ILE A 6 -3.536 0.278 -5.191 1.00 0.00 C ATOM 105 CG2 ILE A 6 -1.685 1.933 -5.458 1.00 0.00 C ATOM 106 CD1 ILE A 6 -4.326 -0.655 -4.299 1.00 0.00 C ATOM 0 H ILE A 6 -3.538 0.959 -2.130 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.460 -0.340 -3.637 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.264 2.037 -4.001 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.235 0.836 -5.814 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.921 -0.322 -5.862 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.266 2.383 -6.263 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.100 2.705 -4.958 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.014 1.180 -5.871 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.934 -1.319 -4.914 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.640 -1.248 -3.694 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.974 -0.071 -3.645 1.00 0.00 H new ATOM 118 N ILE A 7 -0.934 2.516 -2.053 1.00 0.00 N ATOM 119 CA ILE A 7 0.122 3.350 -1.487 1.00 0.00 C ATOM 120 C ILE A 7 1.007 2.497 -0.586 1.00 0.00 C ATOM 121 O ILE A 7 2.231 2.616 -0.597 1.00 0.00 O ATOM 122 CB ILE A 7 -0.451 4.556 -0.692 1.00 0.00 C ATOM 123 CG1 ILE A 7 -0.948 5.654 -1.642 1.00 0.00 C ATOM 124 CG2 ILE A 7 0.589 5.128 0.264 1.00 0.00 C ATOM 125 CD1 ILE A 7 -2.166 5.278 -2.456 1.00 0.00 C ATOM 0 H ILE A 7 -1.876 2.758 -1.746 1.00 0.00 H new ATOM 0 HA ILE A 7 0.710 3.758 -2.309 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.295 4.191 -0.108 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.179 6.545 -1.058 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.140 5.920 -2.323 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.160 5.970 0.807 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.895 4.358 0.972 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.457 5.465 -0.302 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.446 6.113 -3.098 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.938 4.408 -3.071 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.993 5.042 -1.786 1.00 0.00 H new ATOM 137 N ARG A 8 0.376 1.605 0.165 1.00 0.00 N ATOM 138 CA ARG A 8 1.102 0.649 0.991 1.00 0.00 C ATOM 139 C ARG A 8 1.923 -0.290 0.115 1.00 0.00 C ATOM 140 O ARG A 8 2.915 -0.859 0.563 1.00 0.00 O ATOM 141 CB ARG A 8 0.135 -0.164 1.851 1.00 0.00 C ATOM 142 CG ARG A 8 -0.692 0.672 2.810 1.00 0.00 C ATOM 143 CD ARG A 8 0.179 1.432 3.797 1.00 0.00 C ATOM 144 NE ARG A 8 -0.623 2.136 4.794 1.00 0.00 N ATOM 145 CZ ARG A 8 -0.155 2.545 5.971 1.00 0.00 C ATOM 146 NH1 ARG A 8 1.110 2.314 6.306 1.00 0.00 N1+ ATOM 147 NH2 ARG A 8 -0.954 3.177 6.818 1.00 0.00 N ATOM 0 H ARG A 8 -0.639 1.523 0.220 1.00 0.00 H new ATOM 0 HA ARG A 8 1.772 1.206 1.646 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.537 -0.719 1.197 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.703 -0.898 2.422 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.300 1.378 2.244 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.379 0.025 3.356 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.854 0.737 4.297 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.800 2.148 3.258 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.601 2.326 4.575 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.727 1.821 5.660 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.464 2.629 7.209 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.928 3.350 6.568 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.595 3.490 7.720 1.00 0.00 H new ATOM 161 N LYS A 9 1.502 -0.439 -1.138 1.00 0.00 N ATOM 162 CA LYS A 9 2.219 -1.260 -2.102 1.00 0.00 C ATOM 163 C LYS A 9 3.547 -0.607 -2.440 1.00 0.00 C ATOM 164 O LYS A 9 4.579 -1.272 -2.563 1.00 0.00 O ATOM 165 CB LYS A 9 1.398 -1.430 -3.370 1.00 0.00 C ATOM 166 CG LYS A 9 1.845 -2.593 -4.219 1.00 0.00 C ATOM 167 CD LYS A 9 1.665 -3.893 -3.473 1.00 0.00 C ATOM 168 CE LYS A 9 1.940 -5.087 -4.372 1.00 0.00 C ATOM 169 NZ LYS A 9 1.616 -6.375 -3.707 1.00 0.00 N1+ ATOM 0 H LYS A 9 0.661 0.003 -1.509 1.00 0.00 H new ATOM 0 HA LYS A 9 2.395 -2.242 -1.663 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.351 -1.567 -3.101 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.458 -0.515 -3.959 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.271 -2.616 -5.145 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.892 -2.468 -4.496 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.337 -3.919 -2.615 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.649 -3.954 -3.084 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.354 -4.994 -5.286 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.990 -5.085 -4.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.819 -7.162 -4.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.194 -6.477 -2.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.608 -6.389 -3.450 1.00 0.00 H new ATOM 183 N PHE A 10 3.500 0.709 -2.581 1.00 0.00 N ATOM 184 CA PHE A 10 4.693 1.505 -2.816 1.00 0.00 C ATOM 185 C PHE A 10 5.638 1.352 -1.635 1.00 0.00 C ATOM 186 O PHE A 10 6.856 1.282 -1.792 1.00 0.00 O ATOM 187 CB PHE A 10 4.323 2.980 -2.987 1.00 0.00 C ATOM 188 CG PHE A 10 3.274 3.245 -4.032 1.00 0.00 C ATOM 189 CD1 PHE A 10 2.466 4.367 -3.939 1.00 0.00 C ATOM 190 CD2 PHE A 10 3.089 2.379 -5.099 1.00 0.00 C ATOM 191 CE1 PHE A 10 1.496 4.622 -4.890 1.00 0.00 C ATOM 192 CE2 PHE A 10 2.120 2.629 -6.052 1.00 0.00 C ATOM 193 CZ PHE A 10 1.325 3.752 -5.947 1.00 0.00 C ATOM 0 H PHE A 10 2.638 1.252 -2.536 1.00 0.00 H new ATOM 0 HA PHE A 10 5.179 1.157 -3.727 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.970 3.366 -2.031 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.223 3.539 -3.244 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.596 5.051 -3.113 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.709 1.499 -5.186 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.873 5.500 -4.806 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.985 1.946 -6.878 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.569 3.950 -6.692 1.00 0.00 H new ATOM 203 N ILE A 11 5.044 1.294 -0.451 1.00 0.00 N ATOM 204 CA ILE A 11 5.783 1.099 0.791 1.00 0.00 C ATOM 205 C ILE A 11 6.406 -0.278 0.821 1.00 0.00 C ATOM 206 O ILE A 11 7.536 -0.442 1.268 1.00 0.00 O ATOM 207 CB ILE A 11 4.880 1.320 2.031 1.00 0.00 C ATOM 208 CG1 ILE A 11 4.779 2.814 2.344 1.00 0.00 C ATOM 209 CG2 ILE A 11 5.428 0.579 3.235 1.00 0.00 C ATOM 210 CD1 ILE A 11 4.662 3.672 1.112 1.00 0.00 C ATOM 0 H ILE A 11 4.036 1.381 -0.323 1.00 0.00 H new ATOM 0 HA ILE A 11 6.578 1.844 0.828 1.00 0.00 H new ATOM 0 HB ILE A 11 3.887 0.930 1.807 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.913 2.987 2.983 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.659 3.120 2.910 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.778 0.749 4.093 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.470 -0.488 3.017 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.430 0.943 3.461 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.594 4.720 1.404 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.540 3.527 0.483 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.767 3.391 0.557 1.00 0.00 H new ATOM 222 N LYS A 12 5.689 -1.255 0.294 1.00 0.00 N ATOM 223 CA LYS A 12 6.211 -2.614 0.228 1.00 0.00 C ATOM 224 C LYS A 12 7.421 -2.670 -0.699 1.00 0.00 C ATOM 225 O LYS A 12 8.280 -3.542 -0.572 1.00 0.00 O ATOM 226 CB LYS A 12 5.127 -3.591 -0.227 1.00 0.00 C ATOM 227 CG LYS A 12 4.040 -3.795 0.812 1.00 0.00 C ATOM 228 CD LYS A 12 2.999 -4.798 0.355 1.00 0.00 C ATOM 229 CE LYS A 12 1.982 -5.063 1.453 1.00 0.00 C ATOM 230 NZ LYS A 12 0.910 -5.990 1.006 1.00 0.00 N1+ ATOM 0 H LYS A 12 4.752 -1.138 -0.092 1.00 0.00 H new ATOM 0 HA LYS A 12 6.529 -2.912 1.227 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.677 -3.222 -1.149 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.586 -4.552 -0.459 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.489 -4.138 1.744 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.556 -2.841 1.023 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.491 -4.422 -0.533 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.487 -5.731 0.073 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.488 -5.485 2.321 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.537 -4.120 1.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.238 -6.144 1.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.410 -5.576 0.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.331 -6.899 0.727 1.00 0.00 H new