USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=1 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 Set 1.1: A 15 HIS : no HD1:sc= -0.177 K(o=-0.18,f=-0.76) USER MOD Set 1.2: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -95:sc= 1.09 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 194 N GLY A 11 -1.170 -1.886 0.578 1.00 0.00 N ATOM 195 CA GLY A 11 -2.041 -1.889 -0.631 1.00 0.00 C ATOM 196 C GLY A 11 -3.484 -2.200 -0.228 1.00 0.00 C ATOM 197 O GLY A 11 -4.411 -1.545 -0.658 1.00 0.00 O ATOM 0 HA2 GLY A 11 -1.993 -0.920 -1.128 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.685 -2.631 -1.345 1.00 0.00 H new ATOM 201 N LYS A 12 -3.682 -3.193 0.595 1.00 0.00 N ATOM 202 CA LYS A 12 -5.069 -3.538 1.022 1.00 0.00 C ATOM 203 C LYS A 12 -5.750 -2.309 1.630 1.00 0.00 C ATOM 204 O LYS A 12 -6.954 -2.158 1.569 1.00 0.00 O ATOM 205 CB LYS A 12 -4.901 -4.635 2.073 1.00 0.00 C ATOM 206 CG LYS A 12 -5.520 -5.937 1.559 1.00 0.00 C ATOM 207 CD LYS A 12 -6.435 -6.524 2.635 1.00 0.00 C ATOM 208 CE LYS A 12 -7.507 -5.496 3.006 1.00 0.00 C ATOM 209 NZ LYS A 12 -7.567 -5.509 4.495 1.00 0.00 N ATOM 0 H LYS A 12 -2.946 -3.779 0.990 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.690 -3.868 0.189 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.844 -4.785 2.291 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.380 -4.336 3.005 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.087 -5.748 0.647 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.736 -6.650 1.305 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.903 -7.439 2.271 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.853 -6.793 3.516 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.248 -4.506 2.632 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.471 -5.759 2.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.282 -4.827 4.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.823 -6.462 4.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.638 -5.247 4.882 1.00 0.00 H new ATOM 223 N PHE A 13 -4.982 -1.428 2.212 1.00 0.00 N ATOM 224 CA PHE A 13 -5.573 -0.201 2.821 1.00 0.00 C ATOM 225 C PHE A 13 -6.311 0.611 1.755 1.00 0.00 C ATOM 226 O PHE A 13 -7.246 1.332 2.041 1.00 0.00 O ATOM 227 CB PHE A 13 -4.377 0.584 3.352 1.00 0.00 C ATOM 228 CG PHE A 13 -4.580 0.890 4.817 1.00 0.00 C ATOM 229 CD1 PHE A 13 -4.598 -0.150 5.754 1.00 0.00 C ATOM 230 CD2 PHE A 13 -4.751 2.214 5.237 1.00 0.00 C ATOM 231 CE1 PHE A 13 -4.787 0.135 7.112 1.00 0.00 C ATOM 232 CE2 PHE A 13 -4.939 2.499 6.595 1.00 0.00 C ATOM 233 CZ PHE A 13 -4.957 1.460 7.533 1.00 0.00 C ATOM 0 H PHE A 13 -3.968 -1.505 2.292 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.295 -0.432 3.604 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.462 0.009 3.214 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.259 1.510 2.790 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.466 -1.172 5.430 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.738 3.016 4.514 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.802 -0.667 7.835 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.070 3.521 6.919 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.102 1.680 8.580 1.00 0.00 H new ATOM 243 N LEU A 14 -5.892 0.500 0.526 1.00 0.00 N ATOM 244 CA LEU A 14 -6.561 1.264 -0.565 1.00 0.00 C ATOM 245 C LEU A 14 -7.916 0.634 -0.897 1.00 0.00 C ATOM 246 O LEU A 14 -8.947 1.271 -0.810 1.00 0.00 O ATOM 247 CB LEU A 14 -5.614 1.161 -1.762 1.00 0.00 C ATOM 248 CG LEU A 14 -4.374 2.026 -1.522 1.00 0.00 C ATOM 249 CD1 LEU A 14 -4.803 3.424 -1.074 1.00 0.00 C ATOM 250 CD2 LEU A 14 -3.505 1.386 -0.436 1.00 0.00 C ATOM 0 H LEU A 14 -5.113 -0.088 0.228 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.752 2.300 -0.286 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.320 0.123 -1.915 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.124 1.485 -2.669 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.802 2.101 -2.447 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.919 4.039 -0.904 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.419 3.881 -1.848 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.377 3.350 -0.150 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.622 2.003 -0.266 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.077 1.308 0.489 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.196 0.391 -0.757 1.00 0.00 H new ATOM 262 N HIS A 15 -7.923 -0.616 -1.273 1.00 0.00 N ATOM 263 CA HIS A 15 -9.212 -1.285 -1.604 1.00 0.00 C ATOM 264 C HIS A 15 -10.219 -1.050 -0.487 1.00 0.00 C ATOM 265 O HIS A 15 -11.245 -0.421 -0.668 1.00 0.00 O ATOM 266 CB HIS A 15 -8.869 -2.770 -1.706 1.00 0.00 C ATOM 267 CG HIS A 15 -9.986 -3.498 -2.404 1.00 0.00 C ATOM 268 ND1 HIS A 15 -10.937 -2.837 -3.168 1.00 0.00 N ATOM 269 CD2 HIS A 15 -10.319 -4.828 -2.461 1.00 0.00 C ATOM 270 CE1 HIS A 15 -11.787 -3.763 -3.645 1.00 0.00 C ATOM 271 NE2 HIS A 15 -11.457 -4.994 -3.245 1.00 0.00 N ATOM 0 H HIS A 15 -7.093 -1.202 -1.365 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.655 -0.904 -2.524 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.936 -2.902 -2.255 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.715 -3.187 -0.711 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.780 -5.625 -1.972 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -12.635 -3.539 -4.276 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.936 -5.867 -3.466 1.00 0.00 H new ATOM 279 N SER A 16 -9.922 -1.551 0.667 1.00 0.00 N ATOM 280 CA SER A 16 -10.844 -1.369 1.824 1.00 0.00 C ATOM 281 C SER A 16 -11.271 0.094 1.920 1.00 0.00 C ATOM 282 O SER A 16 -12.312 0.420 2.454 1.00 0.00 O ATOM 283 CB SER A 16 -10.037 -1.785 3.053 1.00 0.00 C ATOM 284 OG SER A 16 -8.753 -1.178 3.005 1.00 0.00 O ATOM 0 H SER A 16 -9.076 -2.084 0.868 1.00 0.00 H new ATOM 0 HA SER A 16 -11.754 -1.961 1.728 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.559 -1.486 3.962 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.937 -2.870 3.085 1.00 0.00 H new ATOM 0 HG SER A 16 -8.112 -1.801 2.603 1.00 0.00 H new ATOM 290 N ALA A 17 -10.475 0.972 1.388 1.00 0.00 N ATOM 291 CA ALA A 17 -10.824 2.420 1.422 1.00 0.00 C ATOM 292 C ALA A 17 -11.660 2.772 0.188 1.00 0.00 C ATOM 293 O ALA A 17 -12.427 3.715 0.192 1.00 0.00 O ATOM 294 CB ALA A 17 -9.485 3.157 1.392 1.00 0.00 C ATOM 0 H ALA A 17 -9.592 0.751 0.928 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.409 2.690 2.301 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.661 4.232 1.415 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.891 2.868 2.259 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.947 2.897 0.481 1.00 0.00 H new ATOM 300 N LYS A 18 -11.521 2.011 -0.864 1.00 0.00 N ATOM 301 CA LYS A 18 -12.311 2.288 -2.098 1.00 0.00 C ATOM 302 C LYS A 18 -13.738 1.761 -1.927 1.00 0.00 C ATOM 303 O LYS A 18 -14.587 1.942 -2.777 1.00 0.00 O ATOM 304 CB LYS A 18 -11.584 1.534 -3.213 1.00 0.00 C ATOM 305 CG LYS A 18 -12.138 1.968 -4.572 1.00 0.00 C ATOM 306 CD LYS A 18 -11.429 1.191 -5.686 1.00 0.00 C ATOM 307 CE LYS A 18 -12.187 -0.109 -5.967 1.00 0.00 C ATOM 308 NZ LYS A 18 -11.715 -0.551 -7.310 1.00 0.00 N ATOM 0 H LYS A 18 -10.894 1.209 -0.922 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.387 3.353 -2.317 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.514 1.735 -3.164 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.712 0.459 -3.083 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.212 1.786 -4.614 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.991 3.039 -4.711 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.378 1.797 -6.591 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.403 0.970 -5.393 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.975 -0.861 -5.207 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -13.265 0.054 -5.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -12.192 -1.438 -7.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.937 0.181 -8.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.687 -0.705 -7.283 1.00 0.00 H new ATOM 322 N LYS A 19 -14.004 1.112 -0.828 1.00 0.00 N ATOM 323 CA LYS A 19 -15.373 0.572 -0.586 1.00 0.00 C ATOM 324 C LYS A 19 -16.042 1.339 0.556 1.00 0.00 C ATOM 325 O LYS A 19 -17.223 1.619 0.522 1.00 0.00 O ATOM 326 CB LYS A 19 -15.161 -0.889 -0.192 1.00 0.00 C ATOM 327 CG LYS A 19 -14.237 -1.562 -1.208 1.00 0.00 C ATOM 328 CD LYS A 19 -14.982 -1.748 -2.530 1.00 0.00 C ATOM 329 CE LYS A 19 -15.203 -3.241 -2.783 1.00 0.00 C ATOM 330 NZ LYS A 19 -15.398 -3.364 -4.256 1.00 0.00 N ATOM 0 H LYS A 19 -13.330 0.931 -0.084 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.016 0.668 -1.461 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.726 -0.948 0.806 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -16.118 -1.409 -0.154 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.346 -0.954 -1.363 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.903 -2.527 -0.828 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.939 -1.228 -2.497 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -14.409 -1.310 -3.348 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.347 -3.828 -2.449 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.073 -3.608 -2.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -15.555 -4.362 -4.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.224 -2.801 -4.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -14.551 -3.015 -4.749 1.00 0.00 H new ATOM 344 N PHE A 20 -15.290 1.684 1.566 1.00 0.00 N ATOM 345 CA PHE A 20 -15.872 2.434 2.712 1.00 0.00 C ATOM 346 C PHE A 20 -14.956 3.604 3.074 1.00 0.00 C ATOM 347 O PHE A 20 -15.239 4.364 3.977 1.00 0.00 O ATOM 348 CB PHE A 20 -15.932 1.423 3.859 1.00 0.00 C ATOM 349 CG PHE A 20 -17.363 1.267 4.320 1.00 0.00 C ATOM 350 CD1 PHE A 20 -18.389 1.126 3.380 1.00 0.00 C ATOM 351 CD2 PHE A 20 -17.661 1.264 5.688 1.00 0.00 C ATOM 352 CE1 PHE A 20 -19.715 0.983 3.806 1.00 0.00 C ATOM 353 CE2 PHE A 20 -18.987 1.121 6.115 1.00 0.00 C ATOM 354 CZ PHE A 20 -20.014 0.981 5.174 1.00 0.00 C ATOM 0 H PHE A 20 -14.294 1.477 1.645 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.855 2.847 2.488 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -15.538 0.461 3.531 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -15.307 1.758 4.686 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -18.158 1.127 2.325 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -16.868 1.372 6.414 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -20.507 0.874 3.080 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -19.217 1.119 7.170 1.00 0.00 H new ATOM 0 HZ PHE A 20 -21.037 0.871 5.503 1.00 0.00 H new