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= -0.928 X(o=-0.93,f=-1) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -123:sc=-0.00235 (180deg=-0.0548) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 199 N GLY A 11 1.277 0.375 2.619 1.00 0.00 N ATOM 200 CA GLY A 11 2.335 1.154 3.318 1.00 0.00 C ATOM 201 C GLY A 11 3.664 0.420 3.207 1.00 0.00 C ATOM 202 O GLY A 11 4.697 1.005 2.950 1.00 0.00 O ATOM 0 HA2 GLY A 11 2.419 2.148 2.879 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.069 1.290 4.366 1.00 0.00 H new ATOM 206 N LYS A 12 3.636 -0.858 3.399 1.00 0.00 N ATOM 207 CA LYS A 12 4.892 -1.659 3.305 1.00 0.00 C ATOM 208 C LYS A 12 5.284 -1.848 1.840 1.00 0.00 C ATOM 209 O LYS A 12 6.364 -2.309 1.525 1.00 0.00 O ATOM 210 CB LYS A 12 4.568 -2.997 3.971 1.00 0.00 C ATOM 211 CG LYS A 12 3.613 -3.808 3.087 1.00 0.00 C ATOM 212 CD LYS A 12 3.918 -5.299 3.246 1.00 0.00 C ATOM 213 CE LYS A 12 2.987 -5.900 4.301 1.00 0.00 C ATOM 214 NZ LYS A 12 2.194 -6.929 3.570 1.00 0.00 N ATOM 0 H LYS A 12 2.796 -1.394 3.619 1.00 0.00 H new ATOM 0 HA LYS A 12 5.736 -1.170 3.792 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.486 -3.560 4.140 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.115 -2.826 4.948 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.579 -3.605 3.367 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.725 -3.512 2.044 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.785 -5.812 2.293 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.958 -5.439 3.541 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.553 -6.345 5.120 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.340 -5.139 4.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.531 -7.387 4.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.661 -6.475 2.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.836 -7.644 3.172 1.00 0.00 H new ATOM 228 N PHE A 13 4.414 -1.481 0.946 1.00 0.00 N ATOM 229 CA PHE A 13 4.724 -1.614 -0.502 1.00 0.00 C ATOM 230 C PHE A 13 5.754 -0.566 -0.891 1.00 0.00 C ATOM 231 O PHE A 13 6.679 -0.820 -1.636 1.00 0.00 O ATOM 232 CB PHE A 13 3.398 -1.355 -1.216 1.00 0.00 C ATOM 233 CG PHE A 13 3.279 -2.276 -2.403 1.00 0.00 C ATOM 234 CD1 PHE A 13 3.116 -3.650 -2.201 1.00 0.00 C ATOM 235 CD2 PHE A 13 3.335 -1.759 -3.702 1.00 0.00 C ATOM 236 CE1 PHE A 13 3.010 -4.511 -3.298 1.00 0.00 C ATOM 237 CE2 PHE A 13 3.228 -2.620 -4.801 1.00 0.00 C ATOM 238 CZ PHE A 13 3.066 -3.996 -4.598 1.00 0.00 C ATOM 0 H PHE A 13 3.495 -1.092 1.157 1.00 0.00 H new ATOM 0 HA PHE A 13 5.134 -2.590 -0.760 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.566 -1.518 -0.531 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.345 -0.316 -1.541 1.00 0.00 H new ATOM 0 HD1 PHE A 13 3.072 -4.047 -1.197 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.461 -0.698 -3.857 1.00 0.00 H new ATOM 0 HE1 PHE A 13 2.885 -5.572 -3.142 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.270 -2.223 -5.805 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.984 -4.660 -5.445 1.00 0.00 H new ATOM 248 N LEU A 14 5.595 0.611 -0.374 1.00 0.00 N ATOM 249 CA LEU A 14 6.558 1.700 -0.687 1.00 0.00 C ATOM 250 C LEU A 14 7.810 1.533 0.164 1.00 0.00 C ATOM 251 O LEU A 14 8.851 2.093 -0.123 1.00 0.00 O ATOM 252 CB LEU A 14 5.832 3.002 -0.343 1.00 0.00 C ATOM 253 CG LEU A 14 6.065 4.027 -1.455 1.00 0.00 C ATOM 254 CD1 LEU A 14 5.763 3.386 -2.810 1.00 0.00 C ATOM 255 CD2 LEU A 14 5.141 5.230 -1.245 1.00 0.00 C ATOM 0 H LEU A 14 4.836 0.871 0.256 1.00 0.00 H new ATOM 0 HA LEU A 14 6.873 1.691 -1.730 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.765 2.815 -0.224 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.195 3.393 0.608 1.00 0.00 H new ATOM 0 HG LEU A 14 7.103 4.358 -1.431 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.929 4.116 -3.603 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.420 2.530 -2.962 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.725 3.055 -2.833 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.308 5.960 -2.038 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.103 4.900 -1.268 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.354 5.688 -0.279 1.00 0.00 H new ATOM 267 N HIS A 15 7.726 0.746 1.193 1.00 0.00 N ATOM 268 CA HIS A 15 8.923 0.519 2.042 1.00 0.00 C ATOM 269 C HIS A 15 10.019 -0.092 1.177 1.00 0.00 C ATOM 270 O HIS A 15 11.192 -0.030 1.490 1.00 0.00 O ATOM 271 CB HIS A 15 8.471 -0.452 3.135 1.00 0.00 C ATOM 272 CG HIS A 15 7.826 0.320 4.252 1.00 0.00 C ATOM 273 ND1 HIS A 15 7.464 1.651 4.116 1.00 0.00 N ATOM 274 CD2 HIS A 15 7.472 -0.036 5.529 1.00 0.00 C ATOM 275 CE1 HIS A 15 6.918 2.044 5.281 1.00 0.00 C ATOM 276 NE2 HIS A 15 6.898 1.055 6.178 1.00 0.00 N ATOM 0 H HIS A 15 6.883 0.251 1.484 1.00 0.00 H new ATOM 0 HA HIS A 15 9.319 1.434 2.483 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.767 -1.177 2.725 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.325 -1.015 3.513 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.616 -1.014 5.965 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.541 3.039 5.468 1.00 0.00 H new ATOM 0 HE2 HIS A 15 6.540 1.091 7.132 1.00 0.00 H new ATOM 284 N SER A 16 9.630 -0.662 0.072 1.00 0.00 N ATOM 285 CA SER A 16 10.621 -1.265 -0.859 1.00 0.00 C ATOM 286 C SER A 16 11.292 -0.154 -1.654 1.00 0.00 C ATOM 287 O SER A 16 12.442 -0.241 -2.034 1.00 0.00 O ATOM 288 CB SER A 16 9.803 -2.168 -1.781 1.00 0.00 C ATOM 289 OG SER A 16 10.631 -2.637 -2.836 1.00 0.00 O ATOM 0 H SER A 16 8.658 -0.736 -0.228 1.00 0.00 H new ATOM 0 HA SER A 16 11.403 -1.824 -0.345 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.399 -3.010 -1.219 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.954 -1.619 -2.187 1.00 0.00 H new ATOM 0 HG SER A 16 10.109 -3.218 -3.428 1.00 0.00 H new ATOM 295 N ALA A 17 10.569 0.899 -1.887 1.00 0.00 N ATOM 296 CA ALA A 17 11.138 2.048 -2.640 1.00 0.00 C ATOM 297 C ALA A 17 12.240 2.699 -1.805 1.00 0.00 C ATOM 298 O ALA A 17 13.077 3.423 -2.308 1.00 0.00 O ATOM 299 CB ALA A 17 9.964 3.009 -2.846 1.00 0.00 C ATOM 0 H ALA A 17 9.601 1.016 -1.587 1.00 0.00 H new ATOM 0 HA ALA A 17 11.582 1.757 -3.592 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.304 3.886 -3.397 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.178 2.508 -3.411 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.573 3.318 -1.877 1.00 0.00 H new ATOM 305 N LYS A 18 12.249 2.426 -0.532 1.00 0.00 N ATOM 306 CA LYS A 18 13.299 3.013 0.350 1.00 0.00 C ATOM 307 C LYS A 18 14.583 2.191 0.231 1.00 0.00 C ATOM 308 O LYS A 18 15.673 2.674 0.467 1.00 0.00 O ATOM 309 CB LYS A 18 12.714 2.961 1.770 1.00 0.00 C ATOM 310 CG LYS A 18 13.121 1.660 2.478 1.00 0.00 C ATOM 311 CD LYS A 18 12.144 1.372 3.619 1.00 0.00 C ATOM 312 CE LYS A 18 12.277 -0.091 4.047 1.00 0.00 C ATOM 313 NZ LYS A 18 13.533 -0.138 4.846 1.00 0.00 N ATOM 0 H LYS A 18 11.575 1.822 -0.062 1.00 0.00 H new ATOM 0 HA LYS A 18 13.559 4.036 0.080 1.00 0.00 H new ATOM 0 HB2 LYS A 18 13.064 3.818 2.345 1.00 0.00 H new ATOM 0 HB3 LYS A 18 11.627 3.031 1.724 1.00 0.00 H new ATOM 0 HG2 LYS A 18 13.122 0.833 1.769 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.135 1.747 2.867 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.351 2.029 4.464 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.123 1.577 3.298 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.419 -0.410 4.639 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.332 -0.753 3.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 14.184 -0.833 4.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.981 0.801 4.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 13.312 -0.414 5.824 1.00 0.00 H new ATOM 327 N LYS A 19 14.450 0.958 -0.149 1.00 0.00 N ATOM 328 CA LYS A 19 15.648 0.090 -0.312 1.00 0.00 C ATOM 329 C LYS A 19 16.426 0.533 -1.543 1.00 0.00 C ATOM 330 O LYS A 19 17.563 0.156 -1.750 1.00 0.00 O ATOM 331 CB LYS A 19 15.088 -1.315 -0.506 1.00 0.00 C ATOM 332 CG LYS A 19 14.223 -1.677 0.695 1.00 0.00 C ATOM 333 CD LYS A 19 14.772 -2.944 1.352 1.00 0.00 C ATOM 334 CE LYS A 19 13.613 -3.806 1.852 1.00 0.00 C ATOM 335 NZ LYS A 19 13.959 -5.195 1.437 1.00 0.00 N ATOM 0 H LYS A 19 13.559 0.508 -0.356 1.00 0.00 H new ATOM 0 HA LYS A 19 16.328 0.139 0.538 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.499 -1.362 -1.422 1.00 0.00 H new ATOM 0 HB3 LYS A 19 15.901 -2.033 -0.614 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.215 -0.856 1.412 1.00 0.00 H new ATOM 0 HG3 LYS A 19 13.192 -1.835 0.380 1.00 0.00 H new ATOM 0 HD2 LYS A 19 15.374 -3.505 0.637 1.00 0.00 H new ATOM 0 HD3 LYS A 19 15.427 -2.681 2.182 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.505 -3.733 2.934 1.00 0.00 H new ATOM 0 HE3 LYS A 19 12.667 -3.487 1.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.209 -5.846 1.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 14.049 -5.236 0.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 14.861 -5.473 1.874 1.00 0.00 H new ATOM 349 N PHE A 20 15.812 1.338 -2.357 1.00 0.00 N ATOM 350 CA PHE A 20 16.497 1.828 -3.582 1.00 0.00 C ATOM 351 C PHE A 20 16.709 3.341 -3.491 1.00 0.00 C ATOM 352 O PHE A 20 16.102 4.100 -4.219 1.00 0.00 O ATOM 353 CB PHE A 20 15.547 1.486 -4.729 1.00 0.00 C ATOM 354 CG PHE A 20 15.160 0.029 -4.652 1.00 0.00 C ATOM 355 CD1 PHE A 20 16.078 -0.916 -4.178 1.00 0.00 C ATOM 356 CD2 PHE A 20 13.883 -0.377 -5.055 1.00 0.00 C ATOM 357 CE1 PHE A 20 15.718 -2.267 -4.111 1.00 0.00 C ATOM 358 CE2 PHE A 20 13.523 -1.728 -4.989 1.00 0.00 C ATOM 359 CZ PHE A 20 14.441 -2.673 -4.516 1.00 0.00 C ATOM 0 H PHE A 20 14.860 1.680 -2.227 1.00 0.00 H new ATOM 0 HA PHE A 20 17.479 1.375 -3.720 1.00 0.00 H new ATOM 0 HB2 PHE A 20 14.656 2.112 -4.675 1.00 0.00 H new ATOM 0 HB3 PHE A 20 16.026 1.695 -5.685 1.00 0.00 H new ATOM 0 HD1 PHE A 20 17.063 -0.603 -3.864 1.00 0.00 H new ATOM 0 HD2 PHE A 20 13.174 0.353 -5.417 1.00 0.00 H new ATOM 0 HE1 PHE A 20 16.426 -2.997 -3.747 1.00 0.00 H new ATOM 0 HE2 PHE A 20 12.538 -2.041 -5.303 1.00 0.00 H new ATOM 0 HZ PHE A 20 14.164 -3.716 -4.464 1.00 0.00 H new