USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 96 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 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot -38:sc= -1.55! USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 8 10.339 2.850 4.954 1.00 0.00 N ATOM 92 CA ILE A 8 11.338 3.898 5.145 1.00 0.00 C ATOM 93 C ILE A 8 12.684 3.305 5.560 1.00 0.00 C ATOM 94 O ILE A 8 13.732 3.707 5.054 1.00 0.00 O ATOM 95 CB ILE A 8 10.864 4.878 6.219 1.00 0.00 C ATOM 96 CG1 ILE A 8 9.643 5.646 5.708 1.00 0.00 C ATOM 97 CG2 ILE A 8 11.985 5.868 6.540 1.00 0.00 C ATOM 98 CD1 ILE A 8 9.017 6.433 6.863 1.00 0.00 C ATOM 0 HA ILE A 8 11.465 4.421 4.197 1.00 0.00 H new ATOM 0 HB ILE A 8 10.597 4.324 7.119 1.00 0.00 H new ATOM 0 HG12 ILE A 8 9.936 6.325 4.907 1.00 0.00 H new ATOM 0 HG13 ILE A 8 8.914 4.953 5.288 1.00 0.00 H new ATOM 0 HG21 ILE A 8 11.646 6.566 7.306 1.00 0.00 H new ATOM 0 HG22 ILE A 8 12.857 5.325 6.905 1.00 0.00 H new ATOM 0 HG23 ILE A 8 12.252 6.420 5.639 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.147 6.981 6.501 1.00 0.00 H new ATOM 0 HD12 ILE A 8 8.710 5.743 7.649 1.00 0.00 H new ATOM 0 HD13 ILE A 8 9.748 7.136 7.262 1.00 0.00 H new ATOM 110 N GLY A 9 12.649 2.352 6.487 1.00 0.00 N ATOM 111 CA GLY A 9 13.876 1.720 6.966 1.00 0.00 C ATOM 112 C GLY A 9 14.352 0.633 6.006 1.00 0.00 C ATOM 113 O GLY A 9 15.479 0.678 5.511 1.00 0.00 O ATOM 0 H GLY A 9 11.793 2.002 6.919 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.655 2.474 7.080 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.704 1.288 7.952 1.00 0.00 H new ATOM 117 N LEU A 10 13.487 -0.341 5.751 1.00 0.00 N ATOM 118 CA LEU A 10 13.824 -1.440 4.853 1.00 0.00 C ATOM 119 C LEU A 10 14.050 -0.929 3.433 1.00 0.00 C ATOM 120 O LEU A 10 14.862 -1.476 2.687 1.00 0.00 O ATOM 121 CB LEU A 10 12.699 -2.483 4.863 1.00 0.00 C ATOM 122 CG LEU A 10 11.721 -2.203 3.720 1.00 0.00 C ATOM 123 CD1 LEU A 10 12.297 -2.736 2.409 1.00 0.00 C ATOM 124 CD2 LEU A 10 10.387 -2.894 4.007 1.00 0.00 C ATOM 0 H LEU A 10 12.550 -0.393 6.151 1.00 0.00 H new ATOM 0 HA LEU A 10 14.747 -1.902 5.202 1.00 0.00 H new ATOM 0 HB2 LEU A 10 13.118 -3.484 4.758 1.00 0.00 H new ATOM 0 HB3 LEU A 10 12.174 -2.456 5.818 1.00 0.00 H new ATOM 0 HG LEU A 10 11.564 -1.128 3.636 1.00 0.00 H new ATOM 0 HD11 LEU A 10 11.599 -2.535 1.597 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.246 -2.243 2.201 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.457 -3.811 2.492 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.691 -2.694 3.192 1.00 0.00 H new ATOM 0 HD22 LEU A 10 10.545 -3.969 4.093 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.973 -2.512 4.940 1.00 0.00 H new ATOM 136 N GLY A 11 13.320 0.116 3.065 1.00 0.00 N ATOM 137 CA GLY A 11 13.440 0.686 1.729 1.00 0.00 C ATOM 138 C GLY A 11 14.869 1.113 1.439 1.00 0.00 C ATOM 139 O GLY A 11 15.413 0.815 0.378 1.00 0.00 O ATOM 0 H GLY A 11 12.643 0.584 3.668 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.119 -0.047 0.988 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.775 1.545 1.636 1.00 0.00 H new ATOM 143 N VAL A 12 15.478 1.809 2.387 1.00 0.00 N ATOM 144 CA VAL A 12 16.848 2.260 2.209 1.00 0.00 C ATOM 145 C VAL A 12 17.790 1.062 2.114 1.00 0.00 C ATOM 146 O VAL A 12 18.695 1.035 1.286 1.00 0.00 O ATOM 147 CB VAL A 12 17.251 3.166 3.372 1.00 0.00 C ATOM 148 CG1 VAL A 12 17.919 2.337 4.474 1.00 0.00 C ATOM 149 CG2 VAL A 12 18.222 4.229 2.860 1.00 0.00 C ATOM 0 H VAL A 12 15.052 2.071 3.276 1.00 0.00 H new ATOM 0 HA VAL A 12 16.918 2.827 1.281 1.00 0.00 H new ATOM 0 HB VAL A 12 16.365 3.647 3.786 1.00 0.00 H new ATOM 0 HG11 VAL A 12 18.203 2.990 5.299 1.00 0.00 H new ATOM 0 HG12 VAL A 12 17.221 1.581 4.834 1.00 0.00 H new ATOM 0 HG13 VAL A 12 18.808 1.850 4.074 1.00 0.00 H new ATOM 0 HG21 VAL A 12 18.515 4.881 3.683 1.00 0.00 H new ATOM 0 HG22 VAL A 12 19.107 3.745 2.447 1.00 0.00 H new ATOM 0 HG23 VAL A 12 17.737 4.821 2.084 1.00 0.00 H new ATOM 159 N GLY A 13 17.566 0.070 2.966 1.00 0.00 N ATOM 160 CA GLY A 13 18.399 -1.127 2.959 1.00 0.00 C ATOM 161 C GLY A 13 18.233 -1.898 1.651 1.00 0.00 C ATOM 162 O GLY A 13 19.197 -2.421 1.097 1.00 0.00 O ATOM 0 H GLY A 13 16.823 0.069 3.664 1.00 0.00 H new ATOM 0 HA2 GLY A 13 19.444 -0.848 3.092 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.131 -1.767 3.800 1.00 0.00 H new ATOM 166 N ALA A 14 17.000 -1.963 1.162 1.00 0.00 N ATOM 167 CA ALA A 14 16.718 -2.669 -0.081 1.00 0.00 C ATOM 168 C ALA A 14 17.304 -1.920 -1.268 1.00 0.00 C ATOM 169 O ALA A 14 17.775 -2.525 -2.229 1.00 0.00 O ATOM 170 CB ALA A 14 15.210 -2.815 -0.265 1.00 0.00 C ATOM 0 H ALA A 14 16.185 -1.538 1.604 1.00 0.00 H new ATOM 0 HA ALA A 14 17.177 -3.656 -0.027 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.007 -3.344 -1.196 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.794 -3.378 0.570 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.750 -1.827 -0.301 1.00 0.00 H new ATOM 176 N LEU A 15 17.246 -0.597 -1.196 1.00 0.00 N ATOM 177 CA LEU A 15 17.748 0.252 -2.267 1.00 0.00 C ATOM 178 C LEU A 15 19.173 0.696 -1.988 1.00 0.00 C ATOM 179 O LEU A 15 20.098 0.382 -2.739 1.00 0.00 O ATOM 180 CB LEU A 15 16.858 1.481 -2.368 1.00 0.00 C ATOM 181 CG LEU A 15 15.409 1.036 -2.479 1.00 0.00 C ATOM 182 CD1 LEU A 15 14.518 2.265 -2.597 1.00 0.00 C ATOM 183 CD2 LEU A 15 15.236 0.147 -3.713 1.00 0.00 C ATOM 0 H LEU A 15 16.855 -0.087 -0.404 1.00 0.00 H new ATOM 0 HA LEU A 15 17.739 -0.313 -3.199 1.00 0.00 H new ATOM 0 HB2 LEU A 15 16.991 2.115 -1.491 1.00 0.00 H new ATOM 0 HB3 LEU A 15 17.136 2.077 -3.237 1.00 0.00 H new ATOM 0 HG LEU A 15 15.130 0.468 -1.592 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.477 1.953 -2.677 1.00 0.00 H new ATOM 0 HD12 LEU A 15 14.642 2.891 -1.713 1.00 0.00 H new ATOM 0 HD13 LEU A 15 14.796 2.832 -3.485 1.00 0.00 H new ATOM 0 HD21 LEU A 15 14.196 -0.170 -3.790 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.511 0.707 -4.607 1.00 0.00 H new ATOM 0 HD23 LEU A 15 15.877 -0.730 -3.623 1.00 0.00 H new ATOM 195 N PHE A 16 19.338 1.429 -0.898 1.00 0.00 N ATOM 196 CA PHE A 16 20.648 1.918 -0.513 1.00 0.00 C ATOM 197 C PHE A 16 21.486 0.784 0.053 1.00 0.00 C ATOM 198 O PHE A 16 22.703 0.763 -0.109 1.00 0.00 O ATOM 199 CB PHE A 16 20.500 3.014 0.539 1.00 0.00 C ATOM 200 CG PHE A 16 21.869 3.425 1.020 1.00 0.00 C ATOM 201 CD1 PHE A 16 22.641 4.315 0.266 1.00 0.00 C ATOM 202 CD2 PHE A 16 22.366 2.909 2.222 1.00 0.00 C ATOM 203 CE1 PHE A 16 23.914 4.691 0.716 1.00 0.00 C ATOM 204 CE2 PHE A 16 23.638 3.285 2.673 1.00 0.00 C ATOM 205 CZ PHE A 16 24.412 4.176 1.919 1.00 0.00 C ATOM 0 H PHE A 16 18.582 1.697 -0.267 1.00 0.00 H new ATOM 0 HA PHE A 16 21.145 2.323 -1.395 1.00 0.00 H new ATOM 0 HB2 PHE A 16 19.977 3.872 0.117 1.00 0.00 H new ATOM 0 HB3 PHE A 16 19.900 2.654 1.375 1.00 0.00 H new ATOM 0 HD1 PHE A 16 22.257 4.712 -0.662 1.00 0.00 H new ATOM 0 HD2 PHE A 16 21.769 2.221 2.802 1.00 0.00 H new ATOM 0 HE1 PHE A 16 24.511 5.378 0.135 1.00 0.00 H new ATOM 0 HE2 PHE A 16 24.021 2.888 3.601 1.00 0.00 H new ATOM 0 HZ PHE A 16 25.393 4.466 2.265 1.00 0.00 H new ATOM 224 N ALA A 18 21.074 -2.286 -0.903 1.00 0.00 N ATOM 225 CA ALA A 18 21.275 -3.203 -2.027 1.00 0.00 C ATOM 226 C ALA A 18 22.553 -2.894 -2.810 1.00 0.00 C ATOM 227 O ALA A 18 23.235 -3.807 -3.276 1.00 0.00 O ATOM 228 CB ALA A 18 20.076 -3.131 -2.976 1.00 0.00 C ATOM 0 HA ALA A 18 21.373 -4.205 -1.610 1.00 0.00 H new ATOM 0 HB1 ALA A 18 20.231 -3.815 -3.810 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.170 -3.412 -2.439 1.00 0.00 H new ATOM 0 HB3 ALA A 18 19.972 -2.114 -3.355 1.00 0.00 H new ATOM 234 N LYS A 19 22.864 -1.614 -2.973 1.00 0.00 N ATOM 235 CA LYS A 19 24.053 -1.218 -3.725 1.00 0.00 C ATOM 236 C LYS A 19 25.169 -0.823 -2.773 1.00 0.00 C ATOM 237 O LYS A 19 26.339 -0.761 -3.146 1.00 0.00 O ATOM 238 CB LYS A 19 23.716 -0.047 -4.665 1.00 0.00 C ATOM 239 CG LYS A 19 22.410 0.617 -4.217 1.00 0.00 C ATOM 240 CD LYS A 19 22.028 1.730 -5.194 1.00 0.00 C ATOM 241 CE LYS A 19 21.500 1.115 -6.493 1.00 0.00 C ATOM 242 NZ LYS A 19 20.852 2.176 -7.316 1.00 0.00 N1+ ATOM 0 H LYS A 19 22.317 -0.838 -2.600 1.00 0.00 H new ATOM 0 HA LYS A 19 24.389 -2.065 -4.324 1.00 0.00 H new ATOM 0 HB2 LYS A 19 24.526 0.682 -4.658 1.00 0.00 H new ATOM 0 HB3 LYS A 19 23.619 -0.407 -5.689 1.00 0.00 H new ATOM 0 HG2 LYS A 19 21.613 -0.125 -4.168 1.00 0.00 H new ATOM 0 HG3 LYS A 19 22.526 1.026 -3.214 1.00 0.00 H new ATOM 0 HD2 LYS A 19 21.268 2.373 -4.749 1.00 0.00 H new ATOM 0 HD3 LYS A 19 22.894 2.357 -5.403 1.00 0.00 H new ATOM 0 HE2 LYS A 19 22.317 0.656 -7.049 1.00 0.00 H new ATOM 0 HE3 LYS A 19 20.784 0.325 -6.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 20.493 1.760 -8.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 20.062 2.594 -6.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 21.548 2.915 -7.540 1.00 0.00 H new ATOM 256 N PHE A 20 24.776 -0.555 -1.540 1.00 0.00 N ATOM 257 CA PHE A 20 25.705 -0.156 -0.499 1.00 0.00 C ATOM 258 C PHE A 20 25.519 -1.050 0.710 1.00 0.00 C ATOM 259 O PHE A 20 24.670 -1.931 0.702 1.00 0.00 O ATOM 260 CB PHE A 20 25.461 1.296 -0.097 1.00 0.00 C ATOM 261 CG PHE A 20 25.353 2.139 -1.339 1.00 0.00 C ATOM 262 CD1 PHE A 20 24.151 2.172 -2.049 1.00 0.00 C ATOM 263 CD2 PHE A 20 26.450 2.884 -1.782 1.00 0.00 C ATOM 264 CE1 PHE A 20 24.039 2.951 -3.202 1.00 0.00 C ATOM 265 CE2 PHE A 20 26.341 3.666 -2.939 1.00 0.00 C ATOM 266 CZ PHE A 20 25.134 3.700 -3.650 1.00 0.00 C ATOM 0 H PHE A 20 23.805 -0.608 -1.233 1.00 0.00 H new ATOM 0 HA PHE A 20 26.722 -0.251 -0.878 1.00 0.00 H new ATOM 0 HB2 PHE A 20 24.547 1.375 0.492 1.00 0.00 H new ATOM 0 HB3 PHE A 20 26.277 1.654 0.531 1.00 0.00 H new ATOM 0 HD1 PHE A 20 23.306 1.594 -1.705 1.00 0.00 H new ATOM 0 HD2 PHE A 20 27.380 2.857 -1.233 1.00 0.00 H new ATOM 0 HE1 PHE A 20 23.108 2.976 -3.748 1.00 0.00 H new ATOM 0 HE2 PHE A 20 27.187 4.243 -3.283 1.00 0.00 H new ATOM 0 HZ PHE A 20 25.048 4.303 -4.542 1.00 0.00 H new ATOM 276 N CYS A 21 26.318 -0.816 1.734 1.00 0.00 N ATOM 277 CA CYS A 21 26.230 -1.597 2.967 1.00 0.00 C ATOM 278 C CYS A 21 26.345 -3.088 2.676 1.00 0.00 C ATOM 279 O CYS A 21 26.706 -3.429 1.562 1.00 0.00 O ATOM 280 CB CYS A 21 24.898 -1.299 3.678 1.00 0.00 C ATOM 281 SG CYS A 21 23.547 -2.224 2.890 1.00 0.00 S ATOM 282 OXT CYS A 21 26.079 -3.869 3.576 1.00 0.00 O ATOM 0 H CYS A 21 27.037 -0.093 1.743 1.00 0.00 H new ATOM 0 HA CYS A 21 27.058 -1.312 3.616 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.970 -1.572 4.731 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.688 -0.230 3.640 1.00 0.00 H new ATOM 0 HG CYS A 21 23.734 -2.253 1.604 1.00 0.00 H new