USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 127 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 7 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.275) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -121:sc= 0.0615 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N LEU A 2 8.779 0.215 5.650 1.00 0.00 N ATOM 25 CA LEU A 2 10.019 -0.338 5.083 1.00 0.00 C ATOM 26 C LEU A 2 9.717 -1.074 3.790 1.00 0.00 C ATOM 27 O LEU A 2 10.582 -1.311 2.990 1.00 0.00 O ATOM 28 CB LEU A 2 10.554 -1.259 6.145 1.00 0.00 C ATOM 29 CG LEU A 2 11.279 -0.389 7.150 1.00 0.00 C ATOM 30 CD1 LEU A 2 10.430 -0.244 8.403 1.00 0.00 C ATOM 31 CD2 LEU A 2 12.622 -1.022 7.505 1.00 0.00 C ATOM 0 HA LEU A 2 10.749 0.430 4.828 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.744 -1.810 6.623 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.230 -1.997 5.713 1.00 0.00 H new ATOM 0 HG LEU A 2 11.453 0.596 6.717 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.952 0.382 9.126 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.477 0.217 8.145 1.00 0.00 H new ATOM 0 HD13 LEU A 2 10.251 -1.228 8.837 1.00 0.00 H new ATOM 0 HD21 LEU A 2 13.141 -0.393 8.228 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.456 -2.010 7.936 1.00 0.00 H new ATOM 0 HD23 LEU A 2 13.229 -1.116 6.605 1.00 0.00 H new ATOM 43 N ARG A 3 8.492 -1.419 3.554 1.00 0.00 N ATOM 44 CA ARG A 3 8.186 -2.100 2.283 1.00 0.00 C ATOM 45 C ARG A 3 8.683 -1.214 1.143 1.00 0.00 C ATOM 46 O ARG A 3 9.312 -1.674 0.211 1.00 0.00 O ATOM 47 CB ARG A 3 6.665 -2.248 2.250 1.00 0.00 C ATOM 48 CG ARG A 3 6.210 -3.093 3.442 1.00 0.00 C ATOM 49 CD ARG A 3 7.031 -4.382 3.495 1.00 0.00 C ATOM 50 NE ARG A 3 8.181 -4.068 4.388 1.00 0.00 N ATOM 51 CZ ARG A 3 8.153 -4.432 5.639 1.00 0.00 C ATOM 52 NH1 ARG A 3 8.268 -5.692 5.954 1.00 0.00 N ATOM 53 NH2 ARG A 3 8.012 -3.536 6.577 1.00 0.00 N ATOM 0 H ARG A 3 7.700 -1.261 4.177 1.00 0.00 H new ATOM 0 HA ARG A 3 8.663 -3.075 2.186 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.192 -1.266 2.285 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.355 -2.719 1.317 1.00 0.00 H new ATOM 0 HG2 ARG A 3 6.334 -2.532 4.368 1.00 0.00 H new ATOM 0 HG3 ARG A 3 5.149 -3.328 3.351 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.441 -5.210 3.887 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.371 -4.675 2.502 1.00 0.00 H new ATOM 0 HE ARG A 3 8.990 -3.568 4.020 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.380 -6.393 5.221 1.00 0.00 H new ATOM 0 HH12 ARG A 3 8.246 -5.977 6.933 1.00 0.00 H new ATOM 0 HH21 ARG A 3 7.924 -2.550 6.331 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.990 -3.822 7.556 1.00 0.00 H new ATOM 67 N ARG A 4 8.419 0.065 1.223 1.00 0.00 N ATOM 68 CA ARG A 4 8.891 0.981 0.158 1.00 0.00 C ATOM 69 C ARG A 4 10.232 1.611 0.539 1.00 0.00 C ATOM 70 O ARG A 4 10.991 2.037 -0.309 1.00 0.00 O ATOM 71 CB ARG A 4 7.805 2.046 0.019 1.00 0.00 C ATOM 72 CG ARG A 4 7.657 2.782 1.347 1.00 0.00 C ATOM 73 CD ARG A 4 8.001 4.261 1.162 1.00 0.00 C ATOM 74 NE ARG A 4 8.942 4.573 2.275 1.00 0.00 N ATOM 75 CZ ARG A 4 9.505 5.749 2.349 1.00 0.00 C ATOM 76 NH1 ARG A 4 9.247 6.660 1.449 1.00 0.00 N ATOM 77 NH2 ARG A 4 10.331 6.014 3.325 1.00 0.00 N ATOM 0 H ARG A 4 7.898 0.508 1.980 1.00 0.00 H new ATOM 0 HA ARG A 4 9.055 0.454 -0.782 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.065 2.748 -0.773 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.859 1.584 -0.263 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.637 2.680 1.718 1.00 0.00 H new ATOM 0 HG3 ARG A 4 8.314 2.337 2.095 1.00 0.00 H new ATOM 0 HD2 ARG A 4 8.462 4.442 0.191 1.00 0.00 H new ATOM 0 HD3 ARG A 4 7.108 4.884 1.212 1.00 0.00 H new ATOM 0 HE ARG A 4 9.147 3.866 2.981 1.00 0.00 H new ATOM 0 HH11 ARG A 4 8.604 6.454 0.685 1.00 0.00 H new ATOM 0 HH12 ARG A 4 9.689 7.577 1.511 1.00 0.00 H new ATOM 0 HH21 ARG A 4 10.535 5.303 4.027 1.00 0.00 H new ATOM 0 HH22 ARG A 4 10.772 6.932 3.385 1.00 0.00 H new ATOM 91 N PHE A 5 10.535 1.670 1.802 1.00 0.00 N ATOM 92 CA PHE A 5 11.809 2.254 2.238 1.00 0.00 C ATOM 93 C PHE A 5 12.937 1.259 1.968 1.00 0.00 C ATOM 94 O PHE A 5 14.104 1.599 1.961 1.00 0.00 O ATOM 95 CB PHE A 5 11.572 2.492 3.732 1.00 0.00 C ATOM 96 CG PHE A 5 12.729 1.981 4.565 1.00 0.00 C ATOM 97 CD1 PHE A 5 12.990 0.607 4.616 1.00 0.00 C ATOM 98 CD2 PHE A 5 13.532 2.874 5.281 1.00 0.00 C ATOM 99 CE1 PHE A 5 14.057 0.124 5.383 1.00 0.00 C ATOM 100 CE2 PHE A 5 14.600 2.393 6.049 1.00 0.00 C ATOM 101 CZ PHE A 5 14.863 1.018 6.100 1.00 0.00 C ATOM 0 H PHE A 5 9.938 1.330 2.556 1.00 0.00 H new ATOM 0 HA PHE A 5 12.101 3.170 1.724 1.00 0.00 H new ATOM 0 HB2 PHE A 5 11.434 3.558 3.914 1.00 0.00 H new ATOM 0 HB3 PHE A 5 10.653 1.994 4.040 1.00 0.00 H new ATOM 0 HD1 PHE A 5 12.368 -0.081 4.063 1.00 0.00 H new ATOM 0 HD2 PHE A 5 13.329 3.934 5.242 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.259 -0.936 5.422 1.00 0.00 H new ATOM 0 HE2 PHE A 5 15.221 3.082 6.602 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.687 0.647 6.692 1.00 0.00 H new ATOM 111 N PHE A 6 12.582 0.028 1.759 1.00 0.00 N ATOM 112 CA PHE A 6 13.597 -1.015 1.502 1.00 0.00 C ATOM 113 C PHE A 6 13.798 -1.171 -0.004 1.00 0.00 C ATOM 114 O PHE A 6 14.860 -0.915 -0.534 1.00 0.00 O ATOM 115 CB PHE A 6 12.999 -2.269 2.108 1.00 0.00 C ATOM 116 CG PHE A 6 14.091 -3.251 2.483 1.00 0.00 C ATOM 117 CD1 PHE A 6 15.414 -3.034 2.070 1.00 0.00 C ATOM 118 CD2 PHE A 6 13.775 -4.381 3.247 1.00 0.00 C ATOM 119 CE1 PHE A 6 16.415 -3.948 2.421 1.00 0.00 C ATOM 120 CE2 PHE A 6 14.776 -5.294 3.596 1.00 0.00 C ATOM 121 CZ PHE A 6 16.097 -5.078 3.184 1.00 0.00 C ATOM 0 H PHE A 6 11.617 -0.302 1.756 1.00 0.00 H new ATOM 0 HA PHE A 6 14.574 -0.785 1.926 1.00 0.00 H new ATOM 0 HB2 PHE A 6 12.416 -2.010 2.992 1.00 0.00 H new ATOM 0 HB3 PHE A 6 12.314 -2.732 1.398 1.00 0.00 H new ATOM 0 HD1 PHE A 6 15.660 -2.162 1.482 1.00 0.00 H new ATOM 0 HD2 PHE A 6 12.757 -4.548 3.567 1.00 0.00 H new ATOM 0 HE1 PHE A 6 17.433 -3.781 2.103 1.00 0.00 H new ATOM 0 HE2 PHE A 6 14.530 -6.166 4.184 1.00 0.00 H new ATOM 0 HZ PHE A 6 16.870 -5.782 3.455 1.00 0.00 H new ATOM 131 N LYS A 7 12.769 -1.573 -0.696 1.00 0.00 N ATOM 132 CA LYS A 7 12.871 -1.730 -2.169 1.00 0.00 C ATOM 133 C LYS A 7 13.529 -0.492 -2.782 1.00 0.00 C ATOM 134 O LYS A 7 14.165 -0.563 -3.814 1.00 0.00 O ATOM 135 CB LYS A 7 11.432 -1.865 -2.644 1.00 0.00 C ATOM 136 CG LYS A 7 11.401 -2.139 -4.149 1.00 0.00 C ATOM 137 CD LYS A 7 10.009 -2.639 -4.546 1.00 0.00 C ATOM 138 CE LYS A 7 9.684 -2.177 -5.969 1.00 0.00 C ATOM 139 NZ LYS A 7 10.648 -2.904 -6.841 1.00 0.00 N ATOM 0 H LYS A 7 11.857 -1.800 -0.300 1.00 0.00 H new ATOM 0 HA LYS A 7 13.478 -2.588 -2.459 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.938 -2.676 -2.108 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.880 -0.952 -2.421 1.00 0.00 H new ATOM 0 HG2 LYS A 7 11.644 -1.231 -4.700 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.155 -2.882 -4.410 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.972 -3.727 -4.489 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.262 -2.258 -3.850 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.654 -2.415 -6.235 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.798 -1.098 -6.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 10.299 -2.902 -7.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.575 -2.433 -6.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 10.744 -3.885 -6.510 1.00 0.00 H new ATOM 153 N ALA A 8 13.381 0.647 -2.153 1.00 0.00 N ATOM 154 CA ALA A 8 13.995 1.878 -2.701 1.00 0.00 C ATOM 155 C ALA A 8 15.475 1.925 -2.351 1.00 0.00 C ATOM 156 O ALA A 8 16.289 1.446 -3.100 1.00 0.00 O ATOM 157 CB ALA A 8 13.242 3.039 -2.050 1.00 0.00 C ATOM 0 H ALA A 8 12.860 0.770 -1.285 1.00 0.00 H new ATOM 0 HA ALA A 8 13.925 1.922 -3.788 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.647 3.984 -2.412 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.184 2.976 -2.306 1.00 0.00 H new ATOM 0 HB3 ALA A 8 13.357 2.986 -0.967 1.00 0.00 H new ATOM 163 N LYS A 9 15.824 2.506 -1.232 1.00 0.00 N ATOM 164 CA LYS A 9 17.252 2.607 -0.839 1.00 0.00 C ATOM 165 C LYS A 9 18.054 1.400 -1.334 1.00 0.00 C ATOM 166 O LYS A 9 19.109 1.557 -1.905 1.00 0.00 O ATOM 167 CB LYS A 9 17.217 2.644 0.690 1.00 0.00 C ATOM 168 CG LYS A 9 17.535 4.060 1.176 1.00 0.00 C ATOM 169 CD LYS A 9 16.362 4.593 2.002 1.00 0.00 C ATOM 170 CE LYS A 9 15.874 5.916 1.402 1.00 0.00 C ATOM 171 NZ LYS A 9 16.591 6.982 2.161 1.00 0.00 N ATOM 0 H LYS A 9 15.168 2.918 -0.569 1.00 0.00 H new ATOM 0 HA LYS A 9 17.737 3.482 -1.272 1.00 0.00 H new ATOM 0 HB2 LYS A 9 16.235 2.337 1.049 1.00 0.00 H new ATOM 0 HB3 LYS A 9 17.940 1.938 1.098 1.00 0.00 H new ATOM 0 HG2 LYS A 9 18.444 4.054 1.778 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.721 4.715 0.325 1.00 0.00 H new ATOM 0 HD2 LYS A 9 15.551 3.865 2.013 1.00 0.00 H new ATOM 0 HD3 LYS A 9 16.670 4.742 3.037 1.00 0.00 H new ATOM 0 HE2 LYS A 9 16.100 5.972 0.337 1.00 0.00 H new ATOM 0 HE3 LYS A 9 14.794 6.019 1.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 16.305 7.915 1.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 16.351 6.910 3.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 17.617 6.864 2.039 1.00 0.00 H new ATOM 185 N LYS A 10 17.570 0.204 -1.132 1.00 0.00 N ATOM 186 CA LYS A 10 18.328 -0.994 -1.605 1.00 0.00 C ATOM 187 C LYS A 10 19.023 -0.703 -2.944 1.00 0.00 C ATOM 188 O LYS A 10 20.222 -0.845 -3.072 1.00 0.00 O ATOM 189 CB LYS A 10 17.276 -2.088 -1.775 1.00 0.00 C ATOM 190 CG LYS A 10 17.965 -3.453 -1.810 1.00 0.00 C ATOM 191 CD LYS A 10 18.349 -3.869 -0.389 1.00 0.00 C ATOM 192 CE LYS A 10 19.233 -5.117 -0.444 1.00 0.00 C ATOM 193 NZ LYS A 10 18.979 -5.826 0.842 1.00 0.00 N ATOM 0 H LYS A 10 16.687 0.003 -0.662 1.00 0.00 H new ATOM 0 HA LYS A 10 19.111 -1.283 -0.904 1.00 0.00 H new ATOM 0 HB2 LYS A 10 16.560 -2.050 -0.954 1.00 0.00 H new ATOM 0 HB3 LYS A 10 16.714 -1.928 -2.695 1.00 0.00 H new ATOM 0 HG2 LYS A 10 17.300 -4.196 -2.251 1.00 0.00 H new ATOM 0 HG3 LYS A 10 18.854 -3.407 -2.439 1.00 0.00 H new ATOM 0 HD2 LYS A 10 18.879 -3.057 0.109 1.00 0.00 H new ATOM 0 HD3 LYS A 10 17.452 -4.071 0.197 1.00 0.00 H new ATOM 0 HE2 LYS A 10 18.977 -5.744 -1.298 1.00 0.00 H new ATOM 0 HE3 LYS A 10 20.285 -4.851 -0.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 19.872 -5.925 1.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 18.302 -5.280 1.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 18.586 -6.769 0.647 1.00 0.00 H new ATOM 207 N LEU A 11 18.278 -0.304 -3.939 1.00 0.00 N ATOM 208 CA LEU A 11 18.885 -0.012 -5.259 1.00 0.00 C ATOM 209 C LEU A 11 19.174 1.491 -5.414 1.00 0.00 C ATOM 210 O LEU A 11 19.932 1.904 -6.269 1.00 0.00 O ATOM 211 CB LEU A 11 17.821 -0.456 -6.261 1.00 0.00 C ATOM 212 CG LEU A 11 17.859 -1.979 -6.438 1.00 0.00 C ATOM 213 CD1 LEU A 11 18.175 -2.674 -5.109 1.00 0.00 C ATOM 214 CD2 LEU A 11 16.497 -2.461 -6.938 1.00 0.00 C ATOM 0 H LEU A 11 17.268 -0.168 -3.889 1.00 0.00 H new ATOM 0 HA LEU A 11 19.839 -0.520 -5.398 1.00 0.00 H new ATOM 0 HB2 LEU A 11 16.834 -0.148 -5.915 1.00 0.00 H new ATOM 0 HB3 LEU A 11 17.989 0.033 -7.221 1.00 0.00 H new ATOM 0 HG LEU A 11 18.639 -2.226 -7.159 1.00 0.00 H new ATOM 0 HD11 LEU A 11 18.197 -3.753 -5.259 1.00 0.00 H new ATOM 0 HD12 LEU A 11 19.146 -2.339 -4.745 1.00 0.00 H new ATOM 0 HD13 LEU A 11 17.407 -2.425 -4.377 1.00 0.00 H new ATOM 0 HD21 LEU A 11 16.518 -3.543 -7.066 1.00 0.00 H new ATOM 0 HD22 LEU A 11 15.728 -2.196 -6.212 1.00 0.00 H new ATOM 0 HD23 LEU A 11 16.272 -1.987 -7.894 1.00 0.00 H new ATOM 226 N ILE A 12 18.555 2.307 -4.604 1.00 0.00 N ATOM 227 CA ILE A 12 18.753 3.774 -4.696 1.00 0.00 C ATOM 228 C ILE A 12 19.025 4.374 -3.324 1.00 0.00 C ATOM 229 O ILE A 12 18.455 5.380 -2.951 1.00 0.00 O ATOM 230 CB ILE A 12 17.437 4.289 -5.240 1.00 0.00 C ATOM 231 CG1 ILE A 12 16.343 4.112 -4.186 1.00 0.00 C ATOM 232 CG2 ILE A 12 17.069 3.490 -6.487 1.00 0.00 C ATOM 233 CD1 ILE A 12 15.286 5.180 -4.415 1.00 0.00 C ATOM 0 H ILE A 12 17.911 2.009 -3.872 1.00 0.00 H new ATOM 0 HA ILE A 12 19.606 4.038 -5.321 1.00 0.00 H new ATOM 0 HB ILE A 12 17.531 5.346 -5.490 1.00 0.00 H new ATOM 0 HG12 ILE A 12 15.901 3.118 -4.260 1.00 0.00 H new ATOM 0 HG13 ILE A 12 16.763 4.201 -3.184 1.00 0.00 H new ATOM 0 HG21 ILE A 12 16.122 3.854 -6.886 1.00 0.00 H new ATOM 0 HG22 ILE A 12 17.849 3.609 -7.239 1.00 0.00 H new ATOM 0 HG23 ILE A 12 16.972 2.436 -6.228 1.00 0.00 H new ATOM 0 HD11 ILE A 12 14.494 5.073 -3.674 1.00 0.00 H new ATOM 0 HD12 ILE A 12 15.740 6.167 -4.322 1.00 0.00 H new ATOM 0 HD13 ILE A 12 14.865 5.067 -5.414 1.00 0.00 H new ATOM 245 N GLU A 13 19.861 3.761 -2.560 1.00 0.00 N ATOM 246 CA GLU A 13 20.122 4.295 -1.204 1.00 0.00 C ATOM 247 C GLU A 13 20.563 5.760 -1.264 1.00 0.00 C ATOM 248 O GLU A 13 21.286 6.102 -2.185 1.00 0.00 O ATOM 249 CB GLU A 13 21.209 3.420 -0.624 1.00 0.00 C ATOM 250 CG GLU A 13 20.506 2.275 0.076 1.00 0.00 C ATOM 251 CD GLU A 13 21.090 2.073 1.475 1.00 0.00 C ATOM 252 OE1 GLU A 13 20.964 2.975 2.285 1.00 0.00 O ATOM 253 OE2 GLU A 13 21.653 1.016 1.714 1.00 0.00 O ATOM 254 OXT GLU A 13 20.173 6.512 -0.387 1.00 0.00 O ATOM 0 H GLU A 13 20.376 2.916 -2.808 1.00 0.00 H new ATOM 0 HA GLU A 13 19.224 4.277 -0.587 1.00 0.00 H new ATOM 0 HB2 GLU A 13 21.869 3.049 -1.408 1.00 0.00 H new ATOM 0 HB3 GLU A 13 21.828 3.982 0.075 1.00 0.00 H new ATOM 0 HG2 GLU A 13 19.438 2.483 0.146 1.00 0.00 H new ATOM 0 HG3 GLU A 13 20.615 1.361 -0.507 1.00 0.00 H new