USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 83 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 16 LYS NZ :NH3+ -162:sc=-0.00486 (180deg=-0.193) USER MOD Single : A 26 SER OG : rot -29:sc= 0.81 USER MOD ----------------------------------------------------------------- ATOM 234 N LYS A 16 -5.416 -0.765 1.561 1.00 0.00 N ATOM 235 CA LYS A 16 -3.987 -0.447 1.252 1.00 0.00 C ATOM 236 C LYS A 16 -3.281 0.274 2.410 1.00 0.00 C ATOM 237 O LYS A 16 -2.075 0.207 2.541 1.00 0.00 O ATOM 238 CB LYS A 16 -3.949 0.433 -0.017 1.00 0.00 C ATOM 239 CG LYS A 16 -3.994 -0.447 -1.292 1.00 0.00 C ATOM 240 CD LYS A 16 -5.401 -1.064 -1.473 1.00 0.00 C ATOM 241 CE LYS A 16 -5.523 -1.680 -2.878 1.00 0.00 C ATOM 242 NZ LYS A 16 -5.637 -0.603 -3.903 1.00 0.00 N ATOM 0 HA LYS A 16 -3.453 -1.384 1.094 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.794 1.122 -0.014 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.043 1.039 -0.019 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.738 0.153 -2.165 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.249 -1.239 -1.221 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.573 -1.828 -0.715 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.164 -0.299 -1.334 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.652 -2.301 -3.088 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.397 -2.330 -2.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.018 -1.002 -4.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.275 0.141 -3.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.697 -0.196 -4.085 1.00 0.00 H new ATOM 256 N LEU A 17 -4.068 0.947 3.215 1.00 0.00 N ATOM 257 CA LEU A 17 -3.531 1.701 4.393 1.00 0.00 C ATOM 258 C LEU A 17 -2.535 0.864 5.215 1.00 0.00 C ATOM 259 O LEU A 17 -1.627 1.412 5.811 1.00 0.00 O ATOM 260 CB LEU A 17 -4.733 2.136 5.278 1.00 0.00 C ATOM 261 CG LEU A 17 -5.081 3.643 5.080 1.00 0.00 C ATOM 262 CD1 LEU A 17 -3.976 4.533 5.692 1.00 0.00 C ATOM 263 CD2 LEU A 17 -5.268 3.989 3.582 1.00 0.00 C ATOM 0 H LEU A 17 -5.080 1.007 3.103 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.982 2.571 4.033 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.603 1.527 5.034 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.498 1.952 6.326 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.024 3.836 5.592 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.232 5.582 5.547 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.890 4.325 6.758 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.025 4.320 5.203 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.510 5.047 3.480 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.347 3.774 3.041 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -6.080 3.390 3.169 1.00 0.00 H new ATOM 275 N VAL A 18 -2.724 -0.434 5.229 1.00 0.00 N ATOM 276 CA VAL A 18 -1.809 -1.322 5.991 1.00 0.00 C ATOM 277 C VAL A 18 -0.396 -1.240 5.386 1.00 0.00 C ATOM 278 O VAL A 18 0.548 -0.884 6.059 1.00 0.00 O ATOM 279 CB VAL A 18 -2.389 -2.769 5.931 1.00 0.00 C ATOM 280 CG1 VAL A 18 -3.778 -2.756 6.584 1.00 0.00 C ATOM 281 CG2 VAL A 18 -2.541 -3.291 4.482 1.00 0.00 C ATOM 0 H VAL A 18 -3.480 -0.913 4.740 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.732 -1.017 7.034 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.694 -3.428 6.451 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.204 -3.759 6.554 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.690 -2.431 7.621 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.428 -2.069 6.042 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.949 -4.302 4.500 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.216 -2.638 3.929 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.566 -3.302 3.995 1.00 0.00 H new ATOM 291 N PHE A 19 -0.290 -1.556 4.121 1.00 0.00 N ATOM 292 CA PHE A 19 1.023 -1.521 3.407 1.00 0.00 C ATOM 293 C PHE A 19 1.644 -0.119 3.473 1.00 0.00 C ATOM 294 O PHE A 19 2.836 0.032 3.652 1.00 0.00 O ATOM 295 CB PHE A 19 0.794 -1.932 1.938 1.00 0.00 C ATOM 296 CG PHE A 19 -0.059 -3.212 1.882 1.00 0.00 C ATOM 297 CD1 PHE A 19 0.379 -4.385 2.473 1.00 0.00 C ATOM 298 CD2 PHE A 19 -1.282 -3.203 1.237 1.00 0.00 C ATOM 299 CE1 PHE A 19 -0.394 -5.526 2.419 1.00 0.00 C ATOM 300 CE2 PHE A 19 -2.055 -4.343 1.182 1.00 0.00 C ATOM 301 CZ PHE A 19 -1.612 -5.506 1.773 1.00 0.00 C ATOM 0 H PHE A 19 -1.077 -1.844 3.539 1.00 0.00 H new ATOM 0 HA PHE A 19 1.714 -2.214 3.887 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.294 -1.127 1.399 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.751 -2.100 1.444 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.332 -4.407 2.980 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.635 -2.294 0.772 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.045 -6.436 2.883 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.009 -4.324 0.675 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.217 -6.400 1.730 1.00 0.00 H new ATOM 311 N PHE A 20 0.794 0.865 3.323 1.00 0.00 N ATOM 312 CA PHE A 20 1.232 2.295 3.363 1.00 0.00 C ATOM 313 C PHE A 20 2.201 2.613 4.522 1.00 0.00 C ATOM 314 O PHE A 20 2.952 3.565 4.433 1.00 0.00 O ATOM 315 CB PHE A 20 -0.025 3.189 3.478 1.00 0.00 C ATOM 316 CG PHE A 20 -0.366 3.807 2.110 1.00 0.00 C ATOM 317 CD1 PHE A 20 0.422 4.811 1.577 1.00 0.00 C ATOM 318 CD2 PHE A 20 -1.465 3.367 1.394 1.00 0.00 C ATOM 319 CE1 PHE A 20 0.117 5.365 0.352 1.00 0.00 C ATOM 320 CE2 PHE A 20 -1.771 3.919 0.169 1.00 0.00 C ATOM 321 CZ PHE A 20 -0.980 4.919 -0.354 1.00 0.00 C ATOM 0 H PHE A 20 -0.206 0.735 3.171 1.00 0.00 H new ATOM 0 HA PHE A 20 1.782 2.493 2.443 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.868 2.599 3.839 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.147 3.979 4.209 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.283 5.164 2.125 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.089 2.584 1.799 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.738 6.149 -0.055 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.631 3.568 -0.382 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.219 5.352 -1.314 1.00 0.00 H new ATOM 331 N ALA A 21 2.154 1.816 5.565 1.00 0.00 N ATOM 332 CA ALA A 21 3.042 2.018 6.744 1.00 0.00 C ATOM 333 C ALA A 21 3.895 0.776 7.010 1.00 0.00 C ATOM 334 O ALA A 21 5.063 0.880 7.334 1.00 0.00 O ATOM 335 CB ALA A 21 2.169 2.334 7.967 1.00 0.00 C ATOM 0 H ALA A 21 1.522 1.019 5.645 1.00 0.00 H new ATOM 0 HA ALA A 21 3.721 2.847 6.544 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.805 2.485 8.839 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.592 3.239 7.778 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.489 1.503 8.153 1.00 0.00 H new ATOM 341 N GLU A 22 3.296 -0.373 6.871 1.00 0.00 N ATOM 342 CA GLU A 22 4.031 -1.639 7.099 1.00 0.00 C ATOM 343 C GLU A 22 5.022 -1.875 5.967 1.00 0.00 C ATOM 344 O GLU A 22 6.187 -2.121 6.203 1.00 0.00 O ATOM 345 CB GLU A 22 3.028 -2.771 7.166 1.00 0.00 C ATOM 346 CG GLU A 22 2.048 -2.529 8.322 1.00 0.00 C ATOM 347 CD GLU A 22 0.659 -3.153 8.055 1.00 0.00 C ATOM 348 OE1 GLU A 22 0.607 -4.212 7.451 1.00 0.00 O ATOM 349 OE2 GLU A 22 -0.291 -2.519 8.483 1.00 0.00 O ATOM 0 H GLU A 22 2.318 -0.486 6.606 1.00 0.00 H new ATOM 0 HA GLU A 22 4.588 -1.586 8.034 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.484 -2.843 6.224 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.545 -3.720 7.308 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.462 -2.948 9.239 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.937 -1.457 8.483 1.00 0.00 H new ATOM 356 N ASP A 23 4.533 -1.790 4.760 1.00 0.00 N ATOM 357 CA ASP A 23 5.418 -2.004 3.586 1.00 0.00 C ATOM 358 C ASP A 23 6.540 -0.980 3.502 1.00 0.00 C ATOM 359 O ASP A 23 7.663 -1.369 3.254 1.00 0.00 O ATOM 360 CB ASP A 23 4.586 -1.947 2.309 1.00 0.00 C ATOM 361 CG ASP A 23 5.204 -2.880 1.254 1.00 0.00 C ATOM 362 OD1 ASP A 23 6.244 -2.506 0.736 1.00 0.00 O ATOM 363 OD2 ASP A 23 4.602 -3.917 1.023 1.00 0.00 O ATOM 0 H ASP A 23 3.559 -1.582 4.539 1.00 0.00 H new ATOM 0 HA ASP A 23 5.881 -2.984 3.703 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.559 -2.246 2.518 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.550 -0.925 1.931 1.00 0.00 H new ATOM 368 N VAL A 24 6.237 0.281 3.706 1.00 0.00 N ATOM 369 CA VAL A 24 7.322 1.306 3.630 1.00 0.00 C ATOM 370 C VAL A 24 8.407 0.922 4.641 1.00 0.00 C ATOM 371 O VAL A 24 9.586 1.119 4.428 1.00 0.00 O ATOM 372 CB VAL A 24 6.732 2.689 3.952 1.00 0.00 C ATOM 373 CG1 VAL A 24 5.668 3.004 2.897 1.00 0.00 C ATOM 374 CG2 VAL A 24 6.065 2.737 5.322 1.00 0.00 C ATOM 0 H VAL A 24 5.305 0.638 3.917 1.00 0.00 H new ATOM 0 HA VAL A 24 7.758 1.346 2.632 1.00 0.00 H new ATOM 0 HB VAL A 24 7.548 3.411 3.952 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.231 3.982 3.101 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.127 3.011 1.908 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.887 2.244 2.930 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.666 3.736 5.498 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.253 2.011 5.357 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.798 2.499 6.092 1.00 0.00 H new ATOM 384 N GLY A 25 7.921 0.379 5.724 1.00 0.00 N ATOM 385 CA GLY A 25 8.808 -0.075 6.824 1.00 0.00 C ATOM 386 C GLY A 25 9.638 -1.303 6.390 1.00 0.00 C ATOM 387 O GLY A 25 10.828 -1.353 6.633 1.00 0.00 O ATOM 0 H GLY A 25 6.926 0.230 5.892 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.476 0.735 7.117 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.209 -0.326 7.699 1.00 0.00 H new ATOM 391 N SER A 26 8.988 -2.255 5.758 1.00 0.00 N ATOM 392 CA SER A 26 9.683 -3.494 5.293 1.00 0.00 C ATOM 393 C SER A 26 10.706 -3.311 4.157 1.00 0.00 C ATOM 394 O SER A 26 11.794 -3.848 4.237 1.00 0.00 O ATOM 395 CB SER A 26 8.607 -4.520 4.855 1.00 0.00 C ATOM 396 OG SER A 26 8.028 -3.991 3.670 1.00 0.00 O ATOM 0 H SER A 26 7.991 -2.222 5.543 1.00 0.00 H new ATOM 0 HA SER A 26 10.275 -3.836 6.142 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.051 -5.498 4.670 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.854 -4.653 5.632 1.00 0.00 H new ATOM 0 HG SER A 26 8.078 -3.012 3.690 1.00 0.00 H new