USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=1 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+ -168:sc= -0.0171 (180deg=-0.175) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N LEU A 8 4.177 1.061 1.824 1.00 0.00 N ATOM 141 CA LEU A 8 3.036 1.935 1.964 1.00 0.00 C ATOM 142 C LEU A 8 2.151 1.870 0.720 1.00 0.00 C ATOM 143 O LEU A 8 0.936 1.980 0.821 1.00 0.00 O ATOM 144 CB LEU A 8 3.478 3.373 2.234 1.00 0.00 C ATOM 145 CG LEU A 8 2.351 4.387 2.460 1.00 0.00 C ATOM 146 CD1 LEU A 8 1.527 4.032 3.690 1.00 0.00 C ATOM 147 CD2 LEU A 8 2.915 5.782 2.579 1.00 0.00 C ATOM 0 HA LEU A 8 2.453 1.594 2.820 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.125 3.375 3.112 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.082 3.711 1.392 1.00 0.00 H new ATOM 0 HG LEU A 8 1.687 4.353 1.596 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.736 4.770 3.823 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.084 3.045 3.559 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.170 4.027 4.570 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.102 6.491 2.739 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.605 5.825 3.422 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.445 6.039 1.662 1.00 0.00 H new ATOM 159 N GLY A 9 2.780 1.636 -0.428 1.00 0.00 N ATOM 160 CA GLY A 9 2.098 1.574 -1.708 1.00 0.00 C ATOM 161 C GLY A 9 0.911 0.641 -1.713 1.00 0.00 C ATOM 162 O GLY A 9 -0.197 1.049 -2.071 1.00 0.00 O ATOM 0 H GLY A 9 3.786 1.483 -0.492 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.765 2.575 -1.982 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.806 1.253 -2.473 1.00 0.00 H new ATOM 166 N LYS A 10 1.113 -0.595 -1.286 1.00 0.00 N ATOM 167 CA LYS A 10 0.007 -1.538 -1.260 1.00 0.00 C ATOM 168 C LYS A 10 -0.989 -1.194 -0.154 1.00 0.00 C ATOM 169 O LYS A 10 -2.192 -1.337 -0.334 1.00 0.00 O ATOM 170 CB LYS A 10 0.427 -3.040 -1.192 1.00 0.00 C ATOM 171 CG LYS A 10 1.235 -3.494 0.039 1.00 0.00 C ATOM 172 CD LYS A 10 2.732 -3.194 -0.066 1.00 0.00 C ATOM 173 CE LYS A 10 3.414 -4.002 -1.172 1.00 0.00 C ATOM 174 NZ LYS A 10 3.356 -5.461 -0.920 1.00 0.00 N1+ ATOM 0 H LYS A 10 2.007 -0.962 -0.961 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.481 -1.424 -2.228 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.478 -3.646 -1.243 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.013 -3.267 -2.082 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.836 -3.003 0.926 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.097 -4.566 0.179 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.874 -2.130 -0.257 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.211 -3.413 0.888 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.937 -3.781 -2.127 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.455 -3.691 -1.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.996 -5.952 -1.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.647 -5.656 0.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.384 -5.800 -1.066 1.00 0.00 H new ATOM 188 N LYS A 11 -0.482 -0.680 0.955 1.00 0.00 N ATOM 189 CA LYS A 11 -1.313 -0.343 2.099 1.00 0.00 C ATOM 190 C LYS A 11 -2.280 0.799 1.795 1.00 0.00 C ATOM 191 O LYS A 11 -3.466 0.709 2.122 1.00 0.00 O ATOM 192 CB LYS A 11 -0.458 0.021 3.309 1.00 0.00 C ATOM 193 CG LYS A 11 0.403 -1.116 3.843 1.00 0.00 C ATOM 194 CD LYS A 11 1.250 -0.670 5.036 1.00 0.00 C ATOM 195 CE LYS A 11 0.381 -0.190 6.188 1.00 0.00 C ATOM 196 NZ LYS A 11 1.166 0.190 7.372 1.00 0.00 N1+ ATOM 0 H LYS A 11 0.511 -0.486 1.087 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.901 -1.232 2.326 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.190 0.855 3.041 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.112 0.370 4.108 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.236 -1.948 4.140 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.055 -1.482 3.050 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.874 -1.499 5.370 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.922 0.131 4.727 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.210 0.665 5.860 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.321 -0.978 6.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.525 0.509 8.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.711 -0.631 7.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.818 0.961 7.123 1.00 0.00 H new ATOM 210 N ILE A 12 -1.783 1.851 1.159 1.00 0.00 N ATOM 211 CA ILE A 12 -2.597 3.030 0.881 1.00 0.00 C ATOM 212 C ILE A 12 -3.657 2.738 -0.183 1.00 0.00 C ATOM 213 O ILE A 12 -4.807 3.169 -0.065 1.00 0.00 O ATOM 214 CB ILE A 12 -1.731 4.286 0.496 1.00 0.00 C ATOM 215 CG1 ILE A 12 -2.609 5.549 0.389 1.00 0.00 C ATOM 216 CG2 ILE A 12 -0.940 4.062 -0.799 1.00 0.00 C ATOM 217 CD1 ILE A 12 -1.839 6.826 0.099 1.00 0.00 C ATOM 0 H ILE A 12 -0.821 1.914 0.825 1.00 0.00 H new ATOM 0 HA ILE A 12 -3.111 3.278 1.809 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.007 4.436 1.297 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -3.347 5.398 -0.398 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.159 5.675 1.322 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.356 4.954 -1.028 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.270 3.212 -0.673 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.631 3.861 -1.617 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -2.533 7.664 0.040 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.119 7.006 0.898 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.311 6.725 -0.849 1.00 0.00 H new ATOM 229 N ARG A 13 -3.290 1.958 -1.190 1.00 0.00 N ATOM 230 CA ARG A 13 -4.237 1.625 -2.248 1.00 0.00 C ATOM 231 C ARG A 13 -5.306 0.670 -1.722 1.00 0.00 C ATOM 232 O ARG A 13 -6.465 0.729 -2.143 1.00 0.00 O ATOM 233 CB ARG A 13 -3.538 1.062 -3.502 1.00 0.00 C ATOM 234 CG ARG A 13 -2.843 -0.273 -3.311 1.00 0.00 C ATOM 235 CD ARG A 13 -2.069 -0.683 -4.551 1.00 0.00 C ATOM 236 NE ARG A 13 -0.975 0.254 -4.853 1.00 0.00 N ATOM 237 CZ ARG A 13 -0.070 0.103 -5.831 1.00 0.00 C ATOM 238 NH1 ARG A 13 -0.138 -0.938 -6.661 1.00 0.00 N1+ ATOM 239 NH2 ARG A 13 0.874 1.022 -5.992 1.00 0.00 N ATOM 0 H ARG A 13 -2.362 1.550 -1.298 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.725 2.549 -2.559 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.279 0.957 -4.295 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.803 1.790 -3.846 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.163 -0.212 -2.461 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.582 -1.038 -3.073 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.661 -1.684 -4.409 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.748 -0.734 -5.402 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.899 1.087 -4.270 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.882 -1.627 -6.555 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.554 -1.045 -7.402 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.906 1.834 -5.375 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.567 0.917 -6.733 1.00 0.00 H new ATOM 253 N LEU A 14 -4.922 -0.181 -0.777 1.00 0.00 N ATOM 254 CA LEU A 14 -5.854 -1.100 -0.150 1.00 0.00 C ATOM 255 C LEU A 14 -6.810 -0.322 0.747 1.00 0.00 C ATOM 256 O LEU A 14 -8.001 -0.609 0.790 1.00 0.00 O ATOM 257 CB LEU A 14 -5.096 -2.160 0.661 1.00 0.00 C ATOM 258 CG LEU A 14 -5.945 -3.224 1.367 1.00 0.00 C ATOM 259 CD1 LEU A 14 -6.740 -4.051 0.364 1.00 0.00 C ATOM 260 CD2 LEU A 14 -5.061 -4.120 2.214 1.00 0.00 C ATOM 0 H LEU A 14 -3.966 -0.250 -0.430 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.428 -1.611 -0.923 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.401 -2.668 -0.008 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.497 -1.648 1.414 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.657 -2.715 2.016 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.332 -4.797 0.895 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.403 -3.397 -0.202 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.054 -4.552 -0.319 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.674 -4.872 2.711 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.327 -4.614 1.577 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.546 -3.519 2.963 1.00 0.00 H new ATOM 272 N ALA A 15 -6.276 0.688 1.426 1.00 0.00 N ATOM 273 CA ALA A 15 -7.066 1.548 2.299 1.00 0.00 C ATOM 274 C ALA A 15 -8.109 2.302 1.488 1.00 0.00 C ATOM 275 O ALA A 15 -9.262 2.431 1.902 1.00 0.00 O ATOM 276 CB ALA A 15 -6.166 2.525 3.040 1.00 0.00 C ATOM 0 H ALA A 15 -5.287 0.933 1.387 1.00 0.00 H new ATOM 0 HA ALA A 15 -7.576 0.924 3.033 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -6.772 3.159 3.687 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.448 1.971 3.644 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.632 3.146 2.320 1.00 0.00 H new ATOM 282 N ALA A 16 -7.697 2.775 0.322 1.00 0.00 N ATOM 283 CA ALA A 16 -8.587 3.473 -0.585 1.00 0.00 C ATOM 284 C ALA A 16 -9.674 2.532 -1.101 1.00 0.00 C ATOM 285 O ALA A 16 -10.840 2.899 -1.172 1.00 0.00 O ATOM 286 CB ALA A 16 -7.803 4.075 -1.744 1.00 0.00 C ATOM 0 H ALA A 16 -6.740 2.685 -0.019 1.00 0.00 H new ATOM 0 HA ALA A 16 -9.069 4.284 -0.039 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -8.487 4.595 -2.415 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.067 4.780 -1.358 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -7.293 3.281 -2.290 1.00 0.00 H new ATOM 292 N ALA A 17 -9.290 1.305 -1.421 1.00 0.00 N ATOM 293 CA ALA A 17 -10.229 0.308 -1.921 1.00 0.00 C ATOM 294 C ALA A 17 -11.222 -0.105 -0.837 1.00 0.00 C ATOM 295 O ALA A 17 -12.371 -0.461 -1.135 1.00 0.00 O ATOM 296 CB ALA A 17 -9.488 -0.910 -2.444 1.00 0.00 C ATOM 0 H ALA A 17 -8.329 0.973 -1.343 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.787 0.758 -2.742 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -10.206 -1.642 -2.813 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.825 -0.612 -3.256 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.900 -1.352 -1.639 1.00 0.00 H new ATOM 302 N PHE A 18 -10.777 -0.036 0.404 1.00 0.00 N ATOM 303 CA PHE A 18 -11.576 -0.401 1.562 1.00 0.00 C ATOM 304 C PHE A 18 -12.741 0.589 1.765 1.00 0.00 C ATOM 305 O PHE A 18 -13.797 0.222 2.298 1.00 0.00 O ATOM 306 CB PHE A 18 -10.672 -0.474 2.811 1.00 0.00 C ATOM 307 CG PHE A 18 -11.339 -0.990 4.060 1.00 0.00 C ATOM 308 CD1 PHE A 18 -11.651 -0.137 5.106 1.00 0.00 C ATOM 309 CD2 PHE A 18 -11.649 -2.330 4.185 1.00 0.00 C ATOM 310 CE1 PHE A 18 -12.260 -0.615 6.247 1.00 0.00 C ATOM 311 CE2 PHE A 18 -12.257 -2.811 5.324 1.00 0.00 C ATOM 312 CZ PHE A 18 -12.563 -1.953 6.356 1.00 0.00 C ATOM 0 H PHE A 18 -9.836 0.280 0.641 1.00 0.00 H new ATOM 0 HA PHE A 18 -12.017 -1.383 1.395 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -9.818 -1.113 2.584 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -10.279 0.522 3.014 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -11.415 0.914 5.027 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -11.412 -3.009 3.380 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -12.499 0.061 7.055 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -12.494 -3.861 5.407 1.00 0.00 H new ATOM 0 HZ PHE A 18 -13.040 -2.329 7.249 1.00 0.00 H new