USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 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 10 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0382) USER MOD Single : A 11 LYS NZ :NH3+ 164:sc= -0.0623 (180deg=-0.377) USER MOD ----------------------------------------------------------------- ATOM 140 N LEU A 8 4.554 1.355 2.251 1.00 0.00 N ATOM 141 CA LEU A 8 3.785 2.422 2.880 1.00 0.00 C ATOM 142 C LEU A 8 2.574 2.717 2.016 1.00 0.00 C ATOM 143 O LEU A 8 1.436 2.764 2.499 1.00 0.00 O ATOM 144 CB LEU A 8 4.641 3.694 3.020 1.00 0.00 C ATOM 145 CG LEU A 8 3.957 4.928 3.631 1.00 0.00 C ATOM 146 CD1 LEU A 8 3.519 4.663 5.064 1.00 0.00 C ATOM 147 CD2 LEU A 8 4.882 6.132 3.567 1.00 0.00 C ATOM 0 HA LEU A 8 3.473 2.106 3.876 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.512 3.452 3.630 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.010 3.965 2.031 1.00 0.00 H new ATOM 0 HG LEU A 8 3.063 5.143 3.045 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.039 5.554 5.468 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.814 3.832 5.081 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.390 4.413 5.670 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.383 6.998 4.003 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.794 5.920 4.124 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.133 6.344 2.527 1.00 0.00 H new ATOM 159 N GLY A 9 2.831 2.872 0.726 1.00 0.00 N ATOM 160 CA GLY A 9 1.782 3.145 -0.227 1.00 0.00 C ATOM 161 C GLY A 9 0.822 1.986 -0.368 1.00 0.00 C ATOM 162 O GLY A 9 -0.345 2.183 -0.658 1.00 0.00 O ATOM 0 H GLY A 9 3.765 2.812 0.320 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.233 4.033 0.085 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.225 3.368 -1.198 1.00 0.00 H new ATOM 166 N LYS A 10 1.327 0.785 -0.149 1.00 0.00 N ATOM 167 CA LYS A 10 0.543 -0.443 -0.174 1.00 0.00 C ATOM 168 C LYS A 10 -0.639 -0.353 0.787 1.00 0.00 C ATOM 169 O LYS A 10 -1.744 -0.706 0.430 1.00 0.00 O ATOM 170 CB LYS A 10 1.446 -1.636 0.181 1.00 0.00 C ATOM 171 CG LYS A 10 0.761 -2.991 0.239 1.00 0.00 C ATOM 172 CD LYS A 10 1.769 -4.083 0.570 1.00 0.00 C ATOM 173 CE LYS A 10 1.107 -5.439 0.753 1.00 0.00 C ATOM 174 NZ LYS A 10 0.400 -5.898 -0.462 1.00 0.00 N1+ ATOM 0 H LYS A 10 2.314 0.630 0.056 1.00 0.00 H new ATOM 0 HA LYS A 10 0.142 -0.587 -1.177 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.251 -1.688 -0.552 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.908 -1.442 1.149 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.027 -2.975 0.992 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.284 -3.206 -0.717 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.509 -4.146 -0.228 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.305 -3.816 1.481 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.864 -6.174 1.027 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.400 -5.385 1.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.054 -6.868 -0.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.405 -5.269 -0.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.053 -5.881 -1.271 1.00 0.00 H new ATOM 188 N LYS A 11 -0.403 0.165 1.988 1.00 0.00 N ATOM 189 CA LYS A 11 -1.463 0.318 2.980 1.00 0.00 C ATOM 190 C LYS A 11 -2.486 1.354 2.517 1.00 0.00 C ATOM 191 O LYS A 11 -3.690 1.219 2.766 1.00 0.00 O ATOM 192 CB LYS A 11 -0.865 0.743 4.306 1.00 0.00 C ATOM 193 CG LYS A 11 0.200 -0.199 4.798 1.00 0.00 C ATOM 194 CD LYS A 11 0.804 0.271 6.092 1.00 0.00 C ATOM 195 CE LYS A 11 1.932 -0.638 6.528 1.00 0.00 C ATOM 196 NZ LYS A 11 3.049 -0.649 5.562 1.00 0.00 N1+ ATOM 0 H LYS A 11 0.514 0.486 2.299 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.969 -0.640 3.101 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.440 1.742 4.204 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.657 0.809 5.052 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.228 -1.192 4.936 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.982 -0.291 4.044 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.177 1.288 5.974 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.037 0.300 6.866 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.300 -0.315 7.502 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.551 -1.652 6.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.894 -1.055 6.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.788 -1.224 4.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.253 0.324 5.256 1.00 0.00 H new ATOM 210 N ILE A 12 -2.001 2.373 1.830 1.00 0.00 N ATOM 211 CA ILE A 12 -2.853 3.426 1.299 1.00 0.00 C ATOM 212 C ILE A 12 -3.735 2.835 0.206 1.00 0.00 C ATOM 213 O ILE A 12 -4.949 2.969 0.230 1.00 0.00 O ATOM 214 CB ILE A 12 -2.007 4.591 0.703 1.00 0.00 C ATOM 215 CG1 ILE A 12 -1.027 5.137 1.759 1.00 0.00 C ATOM 216 CG2 ILE A 12 -2.915 5.707 0.175 1.00 0.00 C ATOM 217 CD1 ILE A 12 -0.119 6.245 1.258 1.00 0.00 C ATOM 0 H ILE A 12 -1.009 2.495 1.624 1.00 0.00 H new ATOM 0 HA ILE A 12 -3.460 3.828 2.110 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.428 4.203 -0.135 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.598 5.509 2.609 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.410 4.316 2.124 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.303 6.510 -0.236 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -3.564 5.309 -0.605 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.524 6.097 0.990 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.538 6.570 2.065 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.483 5.875 0.428 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.724 7.087 0.921 1.00 0.00 H new ATOM 229 N ARG A 13 -3.097 2.136 -0.710 1.00 0.00 N ATOM 230 CA ARG A 13 -3.756 1.502 -1.838 1.00 0.00 C ATOM 231 C ARG A 13 -4.731 0.434 -1.385 1.00 0.00 C ATOM 232 O ARG A 13 -5.823 0.306 -1.951 1.00 0.00 O ATOM 233 CB ARG A 13 -2.722 0.909 -2.783 1.00 0.00 C ATOM 234 CG ARG A 13 -1.857 1.948 -3.463 1.00 0.00 C ATOM 235 CD ARG A 13 -0.765 1.315 -4.298 1.00 0.00 C ATOM 236 NE ARG A 13 -1.293 0.405 -5.318 1.00 0.00 N ATOM 237 CZ ARG A 13 -0.843 0.298 -6.569 1.00 0.00 C ATOM 238 NH1 ARG A 13 0.119 1.109 -7.017 1.00 0.00 N1+ ATOM 239 NH2 ARG A 13 -1.355 -0.626 -7.370 1.00 0.00 N ATOM 0 H ARG A 13 -2.088 1.989 -0.693 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.326 2.267 -2.366 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.083 0.224 -2.225 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.233 0.319 -3.544 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.479 2.579 -4.097 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.409 2.596 -2.710 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.182 2.099 -4.782 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.084 0.768 -3.646 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.071 -0.198 -5.048 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.516 1.818 -6.401 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.456 1.019 -7.975 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.087 -1.248 -7.028 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.017 -0.715 -8.328 1.00 0.00 H new ATOM 253 N LEU A 14 -4.338 -0.320 -0.372 1.00 0.00 N ATOM 254 CA LEU A 14 -5.172 -1.358 0.201 1.00 0.00 C ATOM 255 C LEU A 14 -6.453 -0.746 0.733 1.00 0.00 C ATOM 256 O LEU A 14 -7.545 -1.146 0.335 1.00 0.00 O ATOM 257 CB LEU A 14 -4.426 -2.092 1.327 1.00 0.00 C ATOM 258 CG LEU A 14 -5.168 -3.249 2.007 1.00 0.00 C ATOM 259 CD1 LEU A 14 -5.448 -4.376 1.019 1.00 0.00 C ATOM 260 CD2 LEU A 14 -4.374 -3.765 3.195 1.00 0.00 C ATOM 0 H LEU A 14 -3.427 -0.227 0.077 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.415 -2.083 -0.576 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.492 -2.480 0.920 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.161 -1.362 2.092 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.125 -2.872 2.367 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.975 -5.183 1.528 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.063 -3.999 0.202 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.506 -4.752 0.620 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.915 -4.586 3.666 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.401 -4.120 2.856 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.236 -2.960 3.917 1.00 0.00 H new ATOM 272 N ALA A 15 -6.312 0.266 1.581 1.00 0.00 N ATOM 273 CA ALA A 15 -7.457 0.940 2.166 1.00 0.00 C ATOM 274 C ALA A 15 -8.302 1.597 1.089 1.00 0.00 C ATOM 275 O ALA A 15 -9.516 1.449 1.080 1.00 0.00 O ATOM 276 CB ALA A 15 -7.019 1.958 3.203 1.00 0.00 C ATOM 0 H ALA A 15 -5.409 0.637 1.878 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.068 0.190 2.669 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.896 2.448 3.625 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.468 1.454 3.997 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.378 2.704 2.733 1.00 0.00 H new ATOM 282 N ALA A 16 -7.642 2.260 0.143 1.00 0.00 N ATOM 283 CA ALA A 16 -8.307 2.955 -0.958 1.00 0.00 C ATOM 284 C ALA A 16 -9.131 2.008 -1.821 1.00 0.00 C ATOM 285 O ALA A 16 -10.114 2.417 -2.441 1.00 0.00 O ATOM 286 CB ALA A 16 -7.290 3.678 -1.823 1.00 0.00 C ATOM 0 H ALA A 16 -6.625 2.331 0.118 1.00 0.00 H new ATOM 0 HA ALA A 16 -8.988 3.679 -0.511 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.803 4.190 -2.637 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.751 4.408 -1.218 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.584 2.957 -2.235 1.00 0.00 H new ATOM 292 N ALA A 17 -8.744 0.754 -1.856 1.00 0.00 N ATOM 293 CA ALA A 17 -9.437 -0.241 -2.646 1.00 0.00 C ATOM 294 C ALA A 17 -10.741 -0.657 -1.985 1.00 0.00 C ATOM 295 O ALA A 17 -11.653 -1.141 -2.649 1.00 0.00 O ATOM 296 CB ALA A 17 -8.552 -1.441 -2.868 1.00 0.00 C ATOM 0 H ALA A 17 -7.942 0.394 -1.339 1.00 0.00 H new ATOM 0 HA ALA A 17 -9.678 0.202 -3.612 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.086 -2.182 -3.464 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.649 -1.134 -3.395 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.281 -1.876 -1.906 1.00 0.00 H new ATOM 302 N PHE A 18 -10.815 -0.502 -0.679 1.00 0.00 N ATOM 303 CA PHE A 18 -11.992 -0.794 0.057 1.00 0.00 C ATOM 304 C PHE A 18 -12.979 0.374 0.009 1.00 0.00 C ATOM 305 O PHE A 18 -14.170 0.205 0.281 1.00 0.00 O ATOM 306 CB PHE A 18 -11.618 -1.124 1.490 1.00 0.00 C ATOM 307 CG PHE A 18 -11.003 -2.488 1.683 1.00 0.00 C ATOM 308 CD1 PHE A 18 -11.801 -3.612 1.747 1.00 0.00 C ATOM 309 CD2 PHE A 18 -9.638 -2.642 1.816 1.00 0.00 C ATOM 310 CE1 PHE A 18 -11.250 -4.863 1.936 1.00 0.00 C ATOM 311 CE2 PHE A 18 -9.078 -3.891 2.003 1.00 0.00 C ATOM 312 CZ PHE A 18 -9.887 -5.002 2.064 1.00 0.00 C ATOM 0 H PHE A 18 -10.041 -0.165 -0.107 1.00 0.00 H new ATOM 0 HA PHE A 18 -12.486 -1.655 -0.394 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -10.918 -0.370 1.851 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -12.512 -1.052 2.110 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -12.872 -3.511 1.648 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -8.998 -1.773 1.773 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -11.888 -5.733 1.983 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.008 -3.995 2.101 1.00 0.00 H new ATOM 0 HZ PHE A 18 -9.454 -5.980 2.212 1.00 0.00 H new