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+ 142:sc= -0.0772 (180deg=-0.903) USER MOD Single : A 15 HIS : no HD1:sc= -0.439 X(o=-0.44,f=-0.82!) USER MOD Single : A 16 SER OG : rot -64:sc= 0.191 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 199 N GLY A 11 1.195 0.379 2.599 1.00 0.00 N ATOM 200 CA GLY A 11 2.274 1.229 3.183 1.00 0.00 C ATOM 201 C GLY A 11 3.583 0.456 3.120 1.00 0.00 C ATOM 202 O GLY A 11 4.619 0.975 2.755 1.00 0.00 O ATOM 0 HA2 GLY A 11 2.360 2.165 2.631 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.036 1.488 4.215 1.00 0.00 H new ATOM 206 N LYS A 12 3.522 -0.791 3.459 1.00 0.00 N ATOM 207 CA LYS A 12 4.736 -1.653 3.417 1.00 0.00 C ATOM 208 C LYS A 12 5.151 -1.869 1.962 1.00 0.00 C ATOM 209 O LYS A 12 6.267 -2.248 1.666 1.00 0.00 O ATOM 210 CB LYS A 12 4.295 -2.971 4.068 1.00 0.00 C ATOM 211 CG LYS A 12 5.178 -4.125 3.582 1.00 0.00 C ATOM 212 CD LYS A 12 4.883 -5.376 4.413 1.00 0.00 C ATOM 213 CE LYS A 12 4.164 -6.410 3.543 1.00 0.00 C ATOM 214 NZ LYS A 12 5.168 -6.829 2.526 1.00 0.00 N ATOM 0 H LYS A 12 2.672 -1.263 3.769 1.00 0.00 H new ATOM 0 HA LYS A 12 5.593 -1.219 3.932 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.358 -2.888 5.153 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.252 -3.174 3.824 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.989 -4.323 2.527 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.230 -3.855 3.672 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.811 -5.795 4.801 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.266 -5.117 5.273 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.827 -7.259 4.138 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.280 -5.981 3.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.073 -7.849 2.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.008 -6.304 1.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.125 -6.628 2.880 1.00 0.00 H new ATOM 228 N PHE A 13 4.250 -1.625 1.059 1.00 0.00 N ATOM 229 CA PHE A 13 4.563 -1.805 -0.384 1.00 0.00 C ATOM 230 C PHE A 13 5.607 -0.790 -0.820 1.00 0.00 C ATOM 231 O PHE A 13 6.576 -1.112 -1.481 1.00 0.00 O ATOM 232 CB PHE A 13 3.238 -1.568 -1.110 1.00 0.00 C ATOM 233 CG PHE A 13 3.101 -2.556 -2.240 1.00 0.00 C ATOM 234 CD1 PHE A 13 4.200 -2.831 -3.061 1.00 0.00 C ATOM 235 CD2 PHE A 13 1.880 -3.199 -2.466 1.00 0.00 C ATOM 236 CE1 PHE A 13 4.078 -3.750 -4.109 1.00 0.00 C ATOM 237 CE2 PHE A 13 1.758 -4.120 -3.513 1.00 0.00 C ATOM 238 CZ PHE A 13 2.857 -4.396 -4.335 1.00 0.00 C ATOM 0 H PHE A 13 3.302 -1.306 1.258 1.00 0.00 H new ATOM 0 HA PHE A 13 4.971 -2.792 -0.602 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.406 -1.677 -0.415 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.200 -0.550 -1.496 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.143 -2.334 -2.886 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.031 -2.985 -1.833 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.926 -3.961 -4.744 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.816 -4.618 -3.687 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.763 -5.107 -5.143 1.00 0.00 H new ATOM 248 N LEU A 14 5.416 0.433 -0.451 1.00 0.00 N ATOM 249 CA LEU A 14 6.396 1.483 -0.837 1.00 0.00 C ATOM 250 C LEU A 14 7.631 1.401 0.055 1.00 0.00 C ATOM 251 O LEU A 14 8.650 2.001 -0.227 1.00 0.00 O ATOM 252 CB LEU A 14 5.668 2.816 -0.650 1.00 0.00 C ATOM 253 CG LEU A 14 5.994 3.747 -1.823 1.00 0.00 C ATOM 254 CD1 LEU A 14 5.737 3.017 -3.143 1.00 0.00 C ATOM 255 CD2 LEU A 14 5.105 4.993 -1.748 1.00 0.00 C ATOM 0 H LEU A 14 4.624 0.759 0.103 1.00 0.00 H new ATOM 0 HA LEU A 14 6.742 1.365 -1.864 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.592 2.650 -0.592 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.970 3.278 0.290 1.00 0.00 H new ATOM 0 HG LEU A 14 7.042 4.043 -1.770 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.969 3.680 -3.977 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.369 2.131 -3.198 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.690 2.720 -3.197 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.336 5.656 -2.582 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.057 4.696 -1.800 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.288 5.515 -0.809 1.00 0.00 H new ATOM 267 N HIS A 15 7.562 0.648 1.116 1.00 0.00 N ATOM 268 CA HIS A 15 8.751 0.521 2.006 1.00 0.00 C ATOM 269 C HIS A 15 9.931 0.009 1.189 1.00 0.00 C ATOM 270 O HIS A 15 11.079 0.163 1.559 1.00 0.00 O ATOM 271 CB HIS A 15 8.358 -0.491 3.086 1.00 0.00 C ATOM 272 CG HIS A 15 8.418 0.174 4.436 1.00 0.00 C ATOM 273 ND1 HIS A 15 9.295 1.212 4.707 1.00 0.00 N ATOM 274 CD2 HIS A 15 7.715 -0.036 5.597 1.00 0.00 C ATOM 275 CE1 HIS A 15 9.100 1.586 5.983 1.00 0.00 C ATOM 276 NE2 HIS A 15 8.147 0.857 6.573 1.00 0.00 N ATOM 0 H HIS A 15 6.740 0.118 1.405 1.00 0.00 H new ATOM 0 HA HIS A 15 9.043 1.472 2.452 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.353 -0.869 2.898 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.031 -1.348 3.060 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.944 -0.781 5.732 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.646 2.379 6.472 1.00 0.00 H new ATOM 0 HE2 HIS A 15 7.809 0.938 7.532 1.00 0.00 H new ATOM 284 N SER A 16 9.649 -0.586 0.069 1.00 0.00 N ATOM 285 CA SER A 16 10.742 -1.100 -0.799 1.00 0.00 C ATOM 286 C SER A 16 11.427 0.070 -1.491 1.00 0.00 C ATOM 287 O SER A 16 12.605 0.039 -1.789 1.00 0.00 O ATOM 288 CB SER A 16 10.048 -1.997 -1.824 1.00 0.00 C ATOM 289 OG SER A 16 11.027 -2.595 -2.665 1.00 0.00 O ATOM 0 H SER A 16 8.705 -0.740 -0.286 1.00 0.00 H new ATOM 0 HA SER A 16 11.504 -1.644 -0.241 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.468 -2.768 -1.316 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.348 -1.413 -2.421 1.00 0.00 H new ATOM 0 HG SER A 16 11.488 -1.898 -3.178 1.00 0.00 H new ATOM 295 N ALA A 17 10.687 1.107 -1.739 1.00 0.00 N ATOM 296 CA ALA A 17 11.266 2.304 -2.411 1.00 0.00 C ATOM 297 C ALA A 17 12.473 2.810 -1.629 1.00 0.00 C ATOM 298 O ALA A 17 13.361 3.437 -2.170 1.00 0.00 O ATOM 299 CB ALA A 17 10.146 3.344 -2.401 1.00 0.00 C ATOM 0 H ALA A 17 9.697 1.181 -1.505 1.00 0.00 H new ATOM 0 HA ALA A 17 11.610 2.086 -3.422 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.495 4.259 -2.880 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.284 2.956 -2.944 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.859 3.560 -1.372 1.00 0.00 H new ATOM 305 N LYS A 18 12.513 2.533 -0.363 1.00 0.00 N ATOM 306 CA LYS A 18 13.669 2.990 0.459 1.00 0.00 C ATOM 307 C LYS A 18 14.874 2.091 0.186 1.00 0.00 C ATOM 308 O LYS A 18 16.006 2.442 0.452 1.00 0.00 O ATOM 309 CB LYS A 18 13.201 2.877 1.915 1.00 0.00 C ATOM 310 CG LYS A 18 13.345 1.433 2.401 1.00 0.00 C ATOM 311 CD LYS A 18 14.709 1.262 3.071 1.00 0.00 C ATOM 312 CE LYS A 18 14.914 -0.205 3.455 1.00 0.00 C ATOM 313 NZ LYS A 18 16.261 -0.243 4.091 1.00 0.00 N ATOM 0 H LYS A 18 11.798 2.010 0.143 1.00 0.00 H new ATOM 0 HA LYS A 18 13.977 4.010 0.228 1.00 0.00 H new ATOM 0 HB2 LYS A 18 13.789 3.542 2.547 1.00 0.00 H new ATOM 0 HB3 LYS A 18 12.162 3.195 1.997 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.548 1.192 3.105 1.00 0.00 H new ATOM 0 HG3 LYS A 18 13.249 0.743 1.563 1.00 0.00 H new ATOM 0 HD2 LYS A 18 15.500 1.585 2.395 1.00 0.00 H new ATOM 0 HD3 LYS A 18 14.771 1.892 3.958 1.00 0.00 H new ATOM 0 HE2 LYS A 18 14.141 -0.546 4.143 1.00 0.00 H new ATOM 0 HE3 LYS A 18 14.870 -0.854 2.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 16.479 -1.217 4.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 16.976 0.082 3.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 16.269 0.379 4.924 1.00 0.00 H new ATOM 327 N LYS A 19 14.626 0.938 -0.363 1.00 0.00 N ATOM 328 CA LYS A 19 15.736 0.000 -0.687 1.00 0.00 C ATOM 329 C LYS A 19 16.526 0.533 -1.878 1.00 0.00 C ATOM 330 O LYS A 19 17.643 0.132 -2.136 1.00 0.00 O ATOM 331 CB LYS A 19 15.045 -1.311 -1.051 1.00 0.00 C ATOM 332 CG LYS A 19 16.098 -2.364 -1.385 1.00 0.00 C ATOM 333 CD LYS A 19 15.661 -3.718 -0.822 1.00 0.00 C ATOM 334 CE LYS A 19 14.613 -4.338 -1.748 1.00 0.00 C ATOM 335 NZ LYS A 19 15.361 -5.320 -2.582 1.00 0.00 N ATOM 0 H LYS A 19 13.694 0.601 -0.604 1.00 0.00 H new ATOM 0 HA LYS A 19 16.437 -0.124 0.139 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.426 -1.651 -0.221 1.00 0.00 H new ATOM 0 HB3 LYS A 19 14.382 -1.161 -1.903 1.00 0.00 H new ATOM 0 HG2 LYS A 19 16.230 -2.432 -2.465 1.00 0.00 H new ATOM 0 HG3 LYS A 19 17.061 -2.077 -0.964 1.00 0.00 H new ATOM 0 HD2 LYS A 19 16.521 -4.382 -0.732 1.00 0.00 H new ATOM 0 HD3 LYS A 19 15.249 -3.592 0.179 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.823 -4.827 -1.177 1.00 0.00 H new ATOM 0 HE3 LYS A 19 14.136 -3.578 -2.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.706 -5.785 -3.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 16.102 -4.826 -3.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.799 -6.036 -1.967 1.00 0.00 H new ATOM 349 N PHE A 20 15.940 1.435 -2.601 1.00 0.00 N ATOM 350 CA PHE A 20 16.621 2.016 -3.789 1.00 0.00 C ATOM 351 C PHE A 20 17.078 3.444 -3.486 1.00 0.00 C ATOM 352 O PHE A 20 18.100 3.889 -3.972 1.00 0.00 O ATOM 353 CB PHE A 20 15.549 2.010 -4.877 1.00 0.00 C ATOM 354 CG PHE A 20 14.901 0.646 -4.931 1.00 0.00 C ATOM 355 CD1 PHE A 20 15.682 -0.488 -5.187 1.00 0.00 C ATOM 356 CD2 PHE A 20 13.523 0.516 -4.731 1.00 0.00 C ATOM 357 CE1 PHE A 20 15.085 -1.753 -5.243 1.00 0.00 C ATOM 358 CE2 PHE A 20 12.924 -0.750 -4.786 1.00 0.00 C ATOM 359 CZ PHE A 20 13.704 -1.884 -5.044 1.00 0.00 C ATOM 0 H PHE A 20 15.006 1.802 -2.420 1.00 0.00 H new ATOM 0 HA PHE A 20 17.511 1.459 -4.083 1.00 0.00 H new ATOM 0 HB2 PHE A 20 14.799 2.774 -4.669 1.00 0.00 H new ATOM 0 HB3 PHE A 20 15.993 2.253 -5.842 1.00 0.00 H new ATOM 0 HD1 PHE A 20 16.746 -0.386 -5.341 1.00 0.00 H new ATOM 0 HD2 PHE A 20 12.921 1.391 -4.534 1.00 0.00 H new ATOM 0 HE1 PHE A 20 15.688 -2.627 -5.439 1.00 0.00 H new ATOM 0 HE2 PHE A 20 11.860 -0.851 -4.629 1.00 0.00 H new ATOM 0 HZ PHE A 20 13.242 -2.859 -5.090 1.00 0.00 H new