USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.418 X(o=-0.42,f=-0.85) USER MOD Single : A 16 SER OG : rot 180:sc= -0.391 USER MOD Single : A 18 LYS NZ :NH3+ -117:sc= -0.0231 (180deg=-0.333) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 199 N GLY A 11 1.050 0.302 1.496 1.00 0.00 N ATOM 200 CA GLY A 11 1.557 0.764 2.816 1.00 0.00 C ATOM 201 C GLY A 11 2.995 0.304 2.967 1.00 0.00 C ATOM 202 O GLY A 11 3.926 1.082 2.905 1.00 0.00 O ATOM 0 HA2 GLY A 11 1.497 1.850 2.886 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.943 0.359 3.620 1.00 0.00 H new ATOM 206 N LYS A 12 3.177 -0.963 3.147 1.00 0.00 N ATOM 207 CA LYS A 12 4.554 -1.504 3.287 1.00 0.00 C ATOM 208 C LYS A 12 5.186 -1.659 1.905 1.00 0.00 C ATOM 209 O LYS A 12 6.358 -1.953 1.776 1.00 0.00 O ATOM 210 CB LYS A 12 4.390 -2.860 3.971 1.00 0.00 C ATOM 211 CG LYS A 12 3.934 -2.646 5.417 1.00 0.00 C ATOM 212 CD LYS A 12 3.980 -3.976 6.174 1.00 0.00 C ATOM 213 CE LYS A 12 4.947 -3.858 7.355 1.00 0.00 C ATOM 214 NZ LYS A 12 4.592 -4.990 8.256 1.00 0.00 N ATOM 0 H LYS A 12 2.431 -1.656 3.204 1.00 0.00 H new ATOM 0 HA LYS A 12 5.205 -0.848 3.865 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.660 -3.465 3.433 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.333 -3.406 3.952 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.577 -1.915 5.907 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.922 -2.242 5.433 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.984 -4.238 6.531 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.300 -4.776 5.506 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.984 -3.926 7.025 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.836 -2.900 7.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.212 -4.977 9.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.602 -4.895 8.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.714 -5.889 7.748 1.00 0.00 H new ATOM 228 N PHE A 13 4.424 -1.442 0.866 1.00 0.00 N ATOM 229 CA PHE A 13 4.997 -1.555 -0.502 1.00 0.00 C ATOM 230 C PHE A 13 6.002 -0.431 -0.694 1.00 0.00 C ATOM 231 O PHE A 13 7.001 -0.568 -1.372 1.00 0.00 O ATOM 232 CB PHE A 13 3.807 -1.392 -1.445 1.00 0.00 C ATOM 233 CG PHE A 13 3.687 -2.600 -2.340 1.00 0.00 C ATOM 234 CD1 PHE A 13 3.201 -3.808 -1.823 1.00 0.00 C ATOM 235 CD2 PHE A 13 4.057 -2.515 -3.688 1.00 0.00 C ATOM 236 CE1 PHE A 13 3.087 -4.929 -2.652 1.00 0.00 C ATOM 237 CE2 PHE A 13 3.942 -3.638 -4.518 1.00 0.00 C ATOM 238 CZ PHE A 13 3.458 -4.846 -4.000 1.00 0.00 C ATOM 0 H PHE A 13 3.436 -1.193 0.907 1.00 0.00 H new ATOM 0 HA PHE A 13 5.512 -2.499 -0.682 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.891 -1.264 -0.868 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.932 -0.493 -2.049 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.914 -3.874 -0.784 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.431 -1.584 -4.088 1.00 0.00 H new ATOM 0 HE1 PHE A 13 2.712 -5.860 -2.252 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.227 -3.572 -5.558 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.371 -5.712 -4.639 1.00 0.00 H new ATOM 248 N LEU A 14 5.742 0.678 -0.073 1.00 0.00 N ATOM 249 CA LEU A 14 6.673 1.831 -0.180 1.00 0.00 C ATOM 250 C LEU A 14 7.859 1.616 0.748 1.00 0.00 C ATOM 251 O LEU A 14 8.870 2.283 0.654 1.00 0.00 O ATOM 252 CB LEU A 14 5.852 3.049 0.244 1.00 0.00 C ATOM 253 CG LEU A 14 5.860 4.088 -0.881 1.00 0.00 C ATOM 254 CD1 LEU A 14 5.584 3.397 -2.220 1.00 0.00 C ATOM 255 CD2 LEU A 14 4.779 5.137 -0.612 1.00 0.00 C ATOM 0 H LEU A 14 4.920 0.839 0.509 1.00 0.00 H new ATOM 0 HA LEU A 14 7.075 1.957 -1.185 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.828 2.750 0.470 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.266 3.481 1.155 1.00 0.00 H new ATOM 0 HG LEU A 14 6.835 4.573 -0.921 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.590 4.138 -3.020 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.356 2.651 -2.410 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.610 2.910 -2.184 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.783 5.877 -1.412 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.804 4.652 -0.572 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.979 5.630 0.339 1.00 0.00 H new ATOM 267 N HIS A 15 7.755 0.667 1.627 1.00 0.00 N ATOM 268 CA HIS A 15 8.890 0.382 2.538 1.00 0.00 C ATOM 269 C HIS A 15 10.068 -0.079 1.690 1.00 0.00 C ATOM 270 O HIS A 15 11.220 0.146 2.004 1.00 0.00 O ATOM 271 CB HIS A 15 8.393 -0.746 3.446 1.00 0.00 C ATOM 272 CG HIS A 15 8.814 -0.498 4.869 1.00 0.00 C ATOM 273 ND1 HIS A 15 9.731 0.482 5.218 1.00 0.00 N ATOM 274 CD2 HIS A 15 8.448 -1.104 6.047 1.00 0.00 C ATOM 275 CE1 HIS A 15 9.881 0.440 6.555 1.00 0.00 C ATOM 276 NE2 HIS A 15 9.122 -0.510 7.109 1.00 0.00 N ATOM 0 H HIS A 15 6.934 0.076 1.755 1.00 0.00 H new ATOM 0 HA HIS A 15 9.211 1.242 3.125 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.307 -0.816 3.388 1.00 0.00 H new ATOM 0 HB3 HIS A 15 8.793 -1.700 3.103 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.744 -1.918 6.135 1.00 0.00 H new ATOM 0 HE1 HIS A 15 10.535 1.094 7.112 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.052 -0.748 8.098 1.00 0.00 H new ATOM 284 N SER A 16 9.763 -0.711 0.598 1.00 0.00 N ATOM 285 CA SER A 16 10.829 -1.198 -0.318 1.00 0.00 C ATOM 286 C SER A 16 11.371 -0.043 -1.146 1.00 0.00 C ATOM 287 O SER A 16 12.525 -0.022 -1.527 1.00 0.00 O ATOM 288 CB SER A 16 10.140 -2.220 -1.215 1.00 0.00 C ATOM 289 OG SER A 16 11.096 -3.170 -1.666 1.00 0.00 O ATOM 0 H SER A 16 8.810 -0.915 0.295 1.00 0.00 H new ATOM 0 HA SER A 16 11.673 -1.631 0.219 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.342 -2.722 -0.668 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.677 -1.720 -2.066 1.00 0.00 H new ATOM 0 HG SER A 16 10.655 -3.829 -2.242 1.00 0.00 H new ATOM 295 N ALA A 17 10.547 0.922 -1.425 1.00 0.00 N ATOM 296 CA ALA A 17 11.015 2.086 -2.225 1.00 0.00 C ATOM 297 C ALA A 17 12.297 2.642 -1.614 1.00 0.00 C ATOM 298 O ALA A 17 13.077 3.305 -2.268 1.00 0.00 O ATOM 299 CB ALA A 17 9.886 3.114 -2.153 1.00 0.00 C ATOM 0 H ALA A 17 9.570 0.957 -1.135 1.00 0.00 H new ATOM 0 HA ALA A 17 11.238 1.819 -3.258 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.164 4.001 -2.723 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.976 2.685 -2.571 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.712 3.391 -1.113 1.00 0.00 H new ATOM 305 N LYS A 18 12.523 2.361 -0.365 1.00 0.00 N ATOM 306 CA LYS A 18 13.761 2.858 0.294 1.00 0.00 C ATOM 307 C LYS A 18 14.973 2.114 -0.269 1.00 0.00 C ATOM 308 O LYS A 18 16.096 2.570 -0.186 1.00 0.00 O ATOM 309 CB LYS A 18 13.572 2.557 1.783 1.00 0.00 C ATOM 310 CG LYS A 18 14.018 3.763 2.612 1.00 0.00 C ATOM 311 CD LYS A 18 12.787 4.481 3.175 1.00 0.00 C ATOM 312 CE LYS A 18 12.201 5.410 2.110 1.00 0.00 C ATOM 313 NZ LYS A 18 13.083 6.612 2.118 1.00 0.00 N ATOM 0 H LYS A 18 11.905 1.809 0.230 1.00 0.00 H new ATOM 0 HA LYS A 18 13.931 3.921 0.125 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.526 2.329 1.988 1.00 0.00 H new ATOM 0 HB3 LYS A 18 14.151 1.677 2.063 1.00 0.00 H new ATOM 0 HG2 LYS A 18 14.666 3.438 3.426 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.600 4.447 1.994 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.039 3.752 3.487 1.00 0.00 H new ATOM 0 HD3 LYS A 18 13.062 5.054 4.060 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.194 4.932 1.130 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.170 5.676 2.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.531 7.446 2.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.862 6.466 2.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 13.472 6.763 1.166 1.00 0.00 H new ATOM 327 N LYS A 19 14.741 0.970 -0.847 1.00 0.00 N ATOM 328 CA LYS A 19 15.861 0.176 -1.431 1.00 0.00 C ATOM 329 C LYS A 19 16.148 0.629 -2.863 1.00 0.00 C ATOM 330 O LYS A 19 17.206 0.380 -3.405 1.00 0.00 O ATOM 331 CB LYS A 19 15.374 -1.274 -1.412 1.00 0.00 C ATOM 332 CG LYS A 19 16.426 -2.178 -2.061 1.00 0.00 C ATOM 333 CD LYS A 19 17.141 -2.992 -0.980 1.00 0.00 C ATOM 334 CE LYS A 19 16.122 -3.845 -0.220 1.00 0.00 C ATOM 335 NZ LYS A 19 16.822 -5.131 0.057 1.00 0.00 N ATOM 0 H LYS A 19 13.818 0.546 -0.942 1.00 0.00 H new ATOM 0 HA LYS A 19 16.788 0.302 -0.871 1.00 0.00 H new ATOM 0 HB2 LYS A 19 15.189 -1.593 -0.386 1.00 0.00 H new ATOM 0 HB3 LYS A 19 14.428 -1.358 -1.947 1.00 0.00 H new ATOM 0 HG2 LYS A 19 15.952 -2.846 -2.780 1.00 0.00 H new ATOM 0 HG3 LYS A 19 17.147 -1.575 -2.613 1.00 0.00 H new ATOM 0 HD2 LYS A 19 17.899 -3.631 -1.433 1.00 0.00 H new ATOM 0 HD3 LYS A 19 17.658 -2.325 -0.290 1.00 0.00 H new ATOM 0 HE2 LYS A 19 15.812 -3.358 0.704 1.00 0.00 H new ATOM 0 HE3 LYS A 19 15.222 -4.006 -0.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.185 -5.768 0.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 17.100 -5.576 -0.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 17.671 -4.948 0.629 1.00 0.00 H new ATOM 349 N PHE A 20 15.213 1.291 -3.477 1.00 0.00 N ATOM 350 CA PHE A 20 15.424 1.762 -4.877 1.00 0.00 C ATOM 351 C PHE A 20 15.496 3.290 -4.918 1.00 0.00 C ATOM 352 O PHE A 20 15.136 3.904 -5.903 1.00 0.00 O ATOM 353 CB PHE A 20 14.209 1.263 -5.658 1.00 0.00 C ATOM 354 CG PHE A 20 13.984 -0.199 -5.361 1.00 0.00 C ATOM 355 CD1 PHE A 20 13.212 -0.579 -4.258 1.00 0.00 C ATOM 356 CD2 PHE A 20 14.547 -1.174 -6.191 1.00 0.00 C ATOM 357 CE1 PHE A 20 13.004 -1.936 -3.984 1.00 0.00 C ATOM 358 CE2 PHE A 20 14.340 -2.532 -5.919 1.00 0.00 C ATOM 359 CZ PHE A 20 13.567 -2.912 -4.815 1.00 0.00 C ATOM 0 H PHE A 20 14.308 1.529 -3.072 1.00 0.00 H new ATOM 0 HA PHE A 20 16.358 1.388 -5.297 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.326 1.840 -5.385 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.366 1.408 -6.727 1.00 0.00 H new ATOM 0 HD1 PHE A 20 12.777 0.174 -3.618 1.00 0.00 H new ATOM 0 HD2 PHE A 20 15.142 -0.879 -7.043 1.00 0.00 H new ATOM 0 HE1 PHE A 20 12.409 -2.230 -3.132 1.00 0.00 H new ATOM 0 HE2 PHE A 20 14.776 -3.285 -6.559 1.00 0.00 H new ATOM 0 HZ PHE A 20 13.405 -3.959 -4.604 1.00 0.00 H new