USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 118 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 4 -5.410 -0.565 -0.596 1.00 0.00 N ATOM 72 CA LEU A 4 -4.216 -0.092 -1.234 1.00 0.00 C ATOM 73 C LEU A 4 -3.313 0.510 -0.181 1.00 0.00 C ATOM 74 O LEU A 4 -2.095 0.511 -0.326 1.00 0.00 O ATOM 75 CB LEU A 4 -4.521 0.926 -2.291 1.00 0.00 C ATOM 76 CG LEU A 4 -4.254 0.480 -3.733 1.00 0.00 C ATOM 77 CD1 LEU A 4 -5.558 0.363 -4.507 1.00 0.00 C ATOM 78 CD2 LEU A 4 -3.307 1.450 -4.427 1.00 0.00 C ATOM 0 HA LEU A 4 -3.723 -0.932 -1.724 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.570 1.210 -2.205 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.931 1.820 -2.091 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.781 -0.502 -3.705 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.348 0.045 -5.528 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.203 -0.371 -4.024 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.059 1.331 -4.524 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.130 1.117 -5.449 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.752 2.445 -4.442 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.361 1.484 -3.887 1.00 0.00 H new ATOM 90 N PHE A 5 -3.915 0.966 0.923 1.00 0.00 N ATOM 91 CA PHE A 5 -3.135 1.503 2.021 1.00 0.00 C ATOM 92 C PHE A 5 -2.251 0.396 2.515 1.00 0.00 C ATOM 93 O PHE A 5 -1.166 0.607 3.056 1.00 0.00 O ATOM 94 CB PHE A 5 -4.050 1.978 3.134 1.00 0.00 C ATOM 95 CG PHE A 5 -3.331 2.270 4.419 1.00 0.00 C ATOM 96 CD1 PHE A 5 -3.173 1.288 5.383 1.00 0.00 C ATOM 97 CD2 PHE A 5 -2.792 3.523 4.646 1.00 0.00 C ATOM 98 CE1 PHE A 5 -2.490 1.554 6.554 1.00 0.00 C ATOM 99 CE2 PHE A 5 -2.110 3.797 5.815 1.00 0.00 C ATOM 100 CZ PHE A 5 -1.959 2.811 6.771 1.00 0.00 C ATOM 0 H PHE A 5 -4.924 0.971 1.070 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.542 2.357 1.693 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.571 2.878 2.806 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.810 1.219 3.317 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.588 0.305 5.218 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.906 4.296 3.901 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.371 0.781 7.299 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.695 4.780 5.982 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.427 3.022 7.687 1.00 0.00 H new ATOM 110 N LYS A 6 -2.744 -0.798 2.265 1.00 0.00 N ATOM 111 CA LYS A 6 -2.060 -1.999 2.607 1.00 0.00 C ATOM 112 C LYS A 6 -1.078 -2.324 1.496 1.00 0.00 C ATOM 113 O LYS A 6 -0.018 -2.903 1.735 1.00 0.00 O ATOM 114 CB LYS A 6 -3.069 -3.124 2.842 1.00 0.00 C ATOM 115 CG LYS A 6 -3.664 -3.707 1.574 1.00 0.00 C ATOM 116 CD LYS A 6 -3.781 -5.221 1.653 1.00 0.00 C ATOM 117 CE LYS A 6 -2.524 -5.905 1.138 1.00 0.00 C ATOM 118 NZ LYS A 6 -2.796 -7.295 0.678 1.00 0.00 N ATOM 0 H LYS A 6 -3.645 -0.950 1.812 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.501 -1.879 3.535 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.581 -3.923 3.400 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.877 -2.746 3.468 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.649 -3.274 1.402 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.043 -3.434 0.721 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.962 -5.520 2.686 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.641 -5.551 1.070 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.107 -5.325 0.315 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.772 -5.924 1.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.914 -7.726 0.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.170 -7.856 1.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.494 -7.275 -0.092 1.00 0.00 H new ATOM 132 N LYS A 7 -1.418 -1.895 0.273 1.00 0.00 N ATOM 133 CA LYS A 7 -0.537 -2.099 -0.856 1.00 0.00 C ATOM 134 C LYS A 7 0.464 -0.971 -0.926 1.00 0.00 C ATOM 135 O LYS A 7 1.430 -1.027 -1.686 1.00 0.00 O ATOM 136 CB LYS A 7 -1.331 -2.207 -2.161 1.00 0.00 C ATOM 137 CG LYS A 7 -0.871 -3.340 -3.066 1.00 0.00 C ATOM 138 CD LYS A 7 0.539 -3.110 -3.590 1.00 0.00 C ATOM 139 CE LYS A 7 0.597 -1.930 -4.548 1.00 0.00 C ATOM 140 NZ LYS A 7 0.109 -2.293 -5.908 1.00 0.00 N ATOM 0 H LYS A 7 -2.289 -1.411 0.054 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.003 -3.039 -0.720 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.385 -2.349 -1.924 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.251 -1.265 -2.704 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.905 -4.281 -2.516 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.559 -3.436 -3.906 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.214 -2.933 -2.753 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.890 -4.009 -4.098 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.005 -1.112 -4.153 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.623 -1.567 -4.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.165 -1.462 -6.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.699 -3.056 -6.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.878 -2.615 -5.848 1.00 0.00 H new ATOM 154 N ILE A 8 0.244 0.050 -0.112 1.00 0.00 N ATOM 155 CA ILE A 8 1.148 1.172 -0.093 1.00 0.00 C ATOM 156 C ILE A 8 2.186 1.004 0.998 1.00 0.00 C ATOM 157 O ILE A 8 3.340 1.404 0.848 1.00 0.00 O ATOM 158 CB ILE A 8 0.397 2.512 0.079 1.00 0.00 C ATOM 159 CG1 ILE A 8 -0.291 2.903 -1.229 1.00 0.00 C ATOM 160 CG2 ILE A 8 1.341 3.616 0.539 1.00 0.00 C ATOM 161 CD1 ILE A 8 0.673 3.250 -2.343 1.00 0.00 C ATOM 0 H ILE A 8 -0.543 0.118 0.533 1.00 0.00 H new ATOM 0 HA ILE A 8 1.653 1.199 -1.058 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.363 2.381 0.850 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -0.928 2.080 -1.554 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.943 3.757 -1.045 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.785 4.547 0.651 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.784 3.340 1.496 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.130 3.752 -0.201 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.113 3.517 -3.239 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.293 4.093 -2.038 1.00 0.00 H new ATOM 0 HD13 ILE A 8 1.308 2.390 -2.555 1.00 0.00 H new ATOM 173 N GLY A 9 1.768 0.388 2.081 1.00 0.00 N ATOM 174 CA GLY A 9 2.672 0.144 3.184 1.00 0.00 C ATOM 175 C GLY A 9 3.822 -0.736 2.752 1.00 0.00 C ATOM 176 O GLY A 9 4.975 -0.524 3.133 1.00 0.00 O ATOM 0 H GLY A 9 0.816 0.049 2.222 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.056 1.092 3.562 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.133 -0.331 4.004 1.00 0.00 H new ATOM 180 N ALA A 10 3.517 -1.723 1.926 1.00 0.00 N ATOM 181 CA ALA A 10 4.549 -2.609 1.441 1.00 0.00 C ATOM 182 C ALA A 10 5.369 -1.920 0.376 1.00 0.00 C ATOM 183 O ALA A 10 6.555 -2.199 0.226 1.00 0.00 O ATOM 184 CB ALA A 10 3.968 -3.914 0.925 1.00 0.00 C ATOM 0 H ALA A 10 2.577 -1.925 1.585 1.00 0.00 H new ATOM 0 HA ALA A 10 5.203 -2.857 2.277 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.774 -4.555 0.568 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.433 -4.418 1.730 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.280 -3.707 0.106 1.00 0.00 H new ATOM 190 N VAL A 11 4.761 -0.983 -0.342 1.00 0.00 N ATOM 191 CA VAL A 11 5.510 -0.244 -1.340 1.00 0.00 C ATOM 192 C VAL A 11 6.728 0.352 -0.651 1.00 0.00 C ATOM 193 O VAL A 11 7.814 0.444 -1.223 1.00 0.00 O ATOM 194 CB VAL A 11 4.653 0.859 -2.006 1.00 0.00 C ATOM 195 CG1 VAL A 11 5.031 2.248 -1.502 1.00 0.00 C ATOM 196 CG2 VAL A 11 4.773 0.784 -3.520 1.00 0.00 C ATOM 0 H VAL A 11 3.778 -0.725 -0.254 1.00 0.00 H new ATOM 0 HA VAL A 11 5.814 -0.916 -2.143 1.00 0.00 H new ATOM 0 HB VAL A 11 3.614 0.684 -1.729 1.00 0.00 H new ATOM 0 HG11 VAL A 11 4.407 2.995 -1.993 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.877 2.298 -0.424 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.079 2.445 -1.728 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.164 1.567 -3.972 1.00 0.00 H new ATOM 0 HG22 VAL A 11 5.815 0.922 -3.810 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.426 -0.190 -3.865 1.00 0.00 H new ATOM 206 N LEU A 12 6.528 0.681 0.623 1.00 0.00 N ATOM 207 CA LEU A 12 7.588 1.191 1.473 1.00 0.00 C ATOM 208 C LEU A 12 8.741 0.208 1.428 1.00 0.00 C ATOM 209 O LEU A 12 9.909 0.576 1.314 1.00 0.00 O ATOM 210 CB LEU A 12 7.077 1.289 2.906 1.00 0.00 C ATOM 211 CG LEU A 12 6.036 2.383 3.153 1.00 0.00 C ATOM 212 CD1 LEU A 12 5.330 2.157 4.481 1.00 0.00 C ATOM 213 CD2 LEU A 12 6.691 3.757 3.120 1.00 0.00 C ATOM 0 H LEU A 12 5.625 0.600 1.090 1.00 0.00 H new ATOM 0 HA LEU A 12 7.909 2.175 1.132 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.645 0.329 3.187 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.926 1.462 3.567 1.00 0.00 H new ATOM 0 HG LEU A 12 5.292 2.338 2.358 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.593 2.944 4.640 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.829 1.189 4.467 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.061 2.175 5.289 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.937 4.524 3.297 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.456 3.814 3.894 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.150 3.918 2.144 1.00 0.00 H new ATOM 225 N LYS A 13 8.360 -1.062 1.495 1.00 0.00 N ATOM 226 CA LYS A 13 9.299 -2.165 1.443 1.00 0.00 C ATOM 227 C LYS A 13 9.927 -2.242 0.063 1.00 0.00 C ATOM 228 O LYS A 13 11.093 -2.602 -0.096 1.00 0.00 O ATOM 229 CB LYS A 13 8.560 -3.467 1.734 1.00 0.00 C ATOM 230 CG LYS A 13 8.055 -3.572 3.164 1.00 0.00 C ATOM 231 CD LYS A 13 7.119 -4.756 3.340 1.00 0.00 C ATOM 232 CE LYS A 13 6.826 -5.021 4.808 1.00 0.00 C ATOM 233 NZ LYS A 13 5.518 -4.446 5.227 1.00 0.00 N ATOM 0 H LYS A 13 7.386 -1.352 1.587 1.00 0.00 H new ATOM 0 HA LYS A 13 10.081 -2.009 2.186 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.715 -3.556 1.051 1.00 0.00 H new ATOM 0 HB3 LYS A 13 9.225 -4.306 1.529 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.902 -3.672 3.843 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.536 -2.653 3.436 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.186 -4.565 2.810 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.565 -5.643 2.891 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.825 -6.096 4.989 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.622 -4.596 5.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.356 -4.649 6.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.528 -3.417 5.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.755 -4.870 4.662 1.00 0.00 H new ATOM 247 N VAL A 14 9.119 -1.902 -0.930 1.00 0.00 N ATOM 248 CA VAL A 14 9.527 -1.920 -2.313 1.00 0.00 C ATOM 249 C VAL A 14 10.365 -0.691 -2.654 1.00 0.00 C ATOM 250 O VAL A 14 10.890 -0.568 -3.760 1.00 0.00 O ATOM 251 CB VAL A 14 8.271 -1.995 -3.213 1.00 0.00 C ATOM 252 CG1 VAL A 14 8.159 -0.792 -4.143 1.00 0.00 C ATOM 253 CG2 VAL A 14 8.254 -3.293 -4.007 1.00 0.00 C ATOM 0 H VAL A 14 8.154 -1.604 -0.789 1.00 0.00 H new ATOM 0 HA VAL A 14 10.149 -2.797 -2.488 1.00 0.00 H new ATOM 0 HB VAL A 14 7.402 -1.976 -2.556 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.263 -0.888 -4.756 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.098 0.121 -3.551 1.00 0.00 H new ATOM 0 HG13 VAL A 14 9.036 -0.748 -4.788 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.362 -3.325 -4.633 1.00 0.00 H new ATOM 0 HG22 VAL A 14 9.142 -3.346 -4.637 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.246 -4.139 -3.320 1.00 0.00 H new ATOM 263 N LEU A 15 10.471 0.217 -1.695 1.00 0.00 N ATOM 264 CA LEU A 15 11.223 1.448 -1.873 1.00 0.00 C ATOM 265 C LEU A 15 12.567 1.378 -1.155 1.00 0.00 C ATOM 266 O LEU A 15 13.607 1.349 -1.847 1.00 0.00 O ATOM 267 CB LEU A 15 10.398 2.620 -1.343 1.00 0.00 C ATOM 268 CG LEU A 15 10.219 3.782 -2.320 1.00 0.00 C ATOM 269 CD1 LEU A 15 11.564 4.405 -2.662 1.00 0.00 C ATOM 270 CD2 LEU A 15 9.512 3.312 -3.582 1.00 0.00 C ATOM 271 OXT LEU A 15 12.570 1.352 0.094 1.00 0.00 O ATOM 0 H LEU A 15 10.040 0.121 -0.776 1.00 0.00 H new ATOM 0 HA LEU A 15 11.422 1.590 -2.935 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.413 2.251 -1.057 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.872 2.997 -0.437 1.00 0.00 H new ATOM 0 HG LEU A 15 9.601 4.542 -1.841 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.416 5.230 -3.359 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.034 4.778 -1.752 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.207 3.654 -3.121 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.393 4.152 -4.266 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.105 2.534 -4.063 1.00 0.00 H new ATOM 0 HD23 LEU A 15 8.531 2.913 -3.323 1.00 0.00 H new