USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 235 N VAL A 15 -2.070 -0.320 -0.653 1.00 10.00 N ATOM 236 CA VAL A 15 -0.971 0.616 -0.254 1.00 10.00 C ATOM 237 C VAL A 15 -0.313 0.113 1.039 1.00 10.00 C ATOM 238 O VAL A 15 0.881 0.247 1.229 1.00 10.00 O ATOM 239 CB VAL A 15 -1.648 1.976 -0.032 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.615 2.996 0.458 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.256 2.470 -1.349 1.00 10.00 C ATOM 0 HA VAL A 15 -0.188 0.686 -1.009 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.433 1.864 0.716 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -1.101 3.959 0.614 1.00 10.00 H new ATOM 0 HG12 VAL A 15 -0.181 2.652 1.397 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.173 3.103 -0.288 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.736 3.435 -1.189 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.469 2.575 -2.096 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -2.996 1.751 -1.700 1.00 10.00 H new ATOM 251 N LEU A 16 -1.086 -0.484 1.920 1.00 10.00 N ATOM 252 CA LEU A 16 -0.511 -1.022 3.193 1.00 10.00 C ATOM 253 C LEU A 16 0.524 -2.103 2.857 1.00 10.00 C ATOM 254 O LEU A 16 1.607 -2.132 3.411 1.00 10.00 O ATOM 255 CB LEU A 16 -1.705 -1.623 3.951 1.00 10.00 C ATOM 256 CG LEU A 16 -1.458 -1.581 5.466 1.00 10.00 C ATOM 257 CD1 LEU A 16 -0.273 -2.481 5.827 1.00 10.00 C ATOM 258 CD2 LEU A 16 -1.160 -0.143 5.905 1.00 10.00 C ATOM 0 H LEU A 16 -2.091 -0.621 1.810 1.00 10.00 H new ATOM 0 HA LEU A 16 -0.008 -0.260 3.789 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.612 -1.070 3.709 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.865 -2.653 3.631 1.00 10.00 H new ATOM 0 HG LEU A 16 -2.351 -1.938 5.979 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -0.104 -2.446 6.903 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -0.490 -3.506 5.527 1.00 10.00 H new ATOM 0 HD13 LEU A 16 0.620 -2.133 5.308 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -0.986 -0.120 6.981 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -0.273 0.220 5.386 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -2.009 0.495 5.661 1.00 10.00 H new ATOM 270 N SER A 17 0.203 -2.971 1.928 1.00 10.00 N ATOM 271 CA SER A 17 1.168 -4.036 1.521 1.00 10.00 C ATOM 272 C SER A 17 2.333 -3.392 0.755 1.00 10.00 C ATOM 273 O SER A 17 3.480 -3.771 0.911 1.00 10.00 O ATOM 274 CB SER A 17 0.366 -4.971 0.610 1.00 10.00 C ATOM 275 OG SER A 17 1.245 -5.891 -0.026 1.00 10.00 O ATOM 0 H SER A 17 -0.689 -2.986 1.434 1.00 10.00 H new ATOM 0 HA SER A 17 1.592 -4.575 2.368 1.00 10.00 H new ATOM 0 HB2 SER A 17 -0.381 -5.510 1.193 1.00 10.00 H new ATOM 0 HB3 SER A 17 -0.173 -4.391 -0.139 1.00 10.00 H new ATOM 0 HG SER A 17 0.729 -6.488 -0.607 1.00 10.00 H new ATOM 281 N ASP A 18 2.035 -2.408 -0.064 1.00 10.00 N ATOM 282 CA ASP A 18 3.104 -1.714 -0.843 1.00 10.00 C ATOM 283 C ASP A 18 4.020 -0.913 0.093 1.00 10.00 C ATOM 284 O ASP A 18 5.189 -0.746 -0.184 1.00 10.00 O ATOM 285 CB ASP A 18 2.359 -0.776 -1.798 1.00 10.00 C ATOM 286 CG ASP A 18 3.367 0.051 -2.604 1.00 10.00 C ATOM 287 OD1 ASP A 18 4.226 -0.546 -3.236 1.00 10.00 O ATOM 288 OD2 ASP A 18 3.267 1.266 -2.574 1.00 10.00 O ATOM 0 H ASP A 18 1.091 -2.057 -0.224 1.00 10.00 H new ATOM 0 HA ASP A 18 3.741 -2.419 -1.378 1.00 10.00 H new ATOM 0 HB2 ASP A 18 1.728 -1.355 -2.472 1.00 10.00 H new ATOM 0 HB3 ASP A 18 1.701 -0.115 -1.234 1.00 10.00 H new ATOM 293 N PHE A 19 3.503 -0.421 1.196 1.00 10.00 N ATOM 294 CA PHE A 19 4.352 0.362 2.152 1.00 10.00 C ATOM 295 C PHE A 19 5.636 -0.410 2.485 1.00 10.00 C ATOM 296 O PHE A 19 6.684 0.173 2.693 1.00 10.00 O ATOM 297 CB PHE A 19 3.490 0.536 3.406 1.00 10.00 C ATOM 298 CG PHE A 19 3.242 2.005 3.653 1.00 10.00 C ATOM 299 CD1 PHE A 19 2.436 2.737 2.772 1.00 10.00 C ATOM 300 CD2 PHE A 19 3.820 2.637 4.760 1.00 10.00 C ATOM 301 CE1 PHE A 19 2.207 4.099 2.999 1.00 10.00 C ATOM 302 CE2 PHE A 19 3.592 3.999 4.988 1.00 10.00 C ATOM 303 CZ PHE A 19 2.785 4.730 4.107 1.00 10.00 C ATOM 0 H PHE A 19 2.528 -0.528 1.475 1.00 10.00 H new ATOM 0 HA PHE A 19 4.659 1.320 1.734 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.542 0.013 3.283 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.989 0.092 4.267 1.00 10.00 H new ATOM 0 HD1 PHE A 19 1.991 2.250 1.917 1.00 10.00 H new ATOM 0 HD2 PHE A 19 4.443 2.073 5.439 1.00 10.00 H new ATOM 0 HE1 PHE A 19 1.585 4.663 2.320 1.00 10.00 H new ATOM 0 HE2 PHE A 19 4.038 4.486 5.843 1.00 10.00 H new ATOM 0 HZ PHE A 19 2.609 5.781 4.283 1.00 10.00 H new ATOM 313 N LYS A 20 5.561 -1.718 2.522 1.00 10.00 N ATOM 314 CA LYS A 20 6.774 -2.537 2.822 1.00 10.00 C ATOM 315 C LYS A 20 7.581 -2.772 1.534 1.00 10.00 C ATOM 316 O LYS A 20 8.797 -2.759 1.547 1.00 10.00 O ATOM 317 CB LYS A 20 6.232 -3.861 3.374 1.00 10.00 C ATOM 318 CG LYS A 20 7.395 -4.806 3.695 1.00 10.00 C ATOM 319 CD LYS A 20 7.358 -6.007 2.744 1.00 10.00 C ATOM 320 CE LYS A 20 6.921 -7.261 3.511 1.00 10.00 C ATOM 321 NZ LYS A 20 8.189 -7.905 3.965 1.00 10.00 N ATOM 0 H LYS A 20 4.709 -2.254 2.357 1.00 10.00 H new ATOM 0 HA LYS A 20 7.443 -2.048 3.530 1.00 10.00 H new ATOM 0 HB2 LYS A 20 5.643 -3.677 4.272 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.566 -4.324 2.645 1.00 10.00 H new ATOM 0 HG2 LYS A 20 8.344 -4.279 3.595 1.00 10.00 H new ATOM 0 HG3 LYS A 20 7.327 -5.145 4.729 1.00 10.00 H new ATOM 0 HD2 LYS A 20 6.668 -5.812 1.923 1.00 10.00 H new ATOM 0 HD3 LYS A 20 8.342 -6.164 2.302 1.00 10.00 H new ATOM 0 HE2 LYS A 20 6.285 -7.003 4.358 1.00 10.00 H new ATOM 0 HE3 LYS A 20 6.345 -7.932 2.873 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 7.968 -8.770 4.498 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 8.771 -8.147 3.138 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 8.713 -7.247 4.576 1.00 10.00 H new ATOM 335 N THR A 21 6.913 -2.990 0.427 1.00 10.00 N ATOM 336 CA THR A 21 7.636 -3.232 -0.863 1.00 10.00 C ATOM 337 C THR A 21 8.228 -1.926 -1.408 1.00 10.00 C ATOM 338 O THR A 21 9.346 -1.904 -1.879 1.00 10.00 O ATOM 339 CB THR A 21 6.579 -3.786 -1.827 1.00 10.00 C ATOM 340 OG1 THR A 21 5.877 -4.857 -1.204 1.00 10.00 O ATOM 341 CG2 THR A 21 7.258 -4.291 -3.104 1.00 10.00 C ATOM 0 H THR A 21 5.895 -3.011 0.360 1.00 10.00 H new ATOM 0 HA THR A 21 8.469 -3.923 -0.733 1.00 10.00 H new ATOM 0 HB THR A 21 5.876 -2.993 -2.082 1.00 10.00 H new ATOM 0 HG1 THR A 21 5.201 -5.208 -1.821 1.00 10.00 H new ATOM 0 HG21 THR A 21 6.504 -4.684 -3.786 1.00 10.00 H new ATOM 0 HG22 THR A 21 7.788 -3.468 -3.584 1.00 10.00 H new ATOM 0 HG23 THR A 21 7.966 -5.081 -2.852 1.00 10.00 H new ATOM 349 N TRP A 22 7.489 -0.844 -1.351 1.00 10.00 N ATOM 350 CA TRP A 22 8.013 0.462 -1.866 1.00 10.00 C ATOM 351 C TRP A 22 9.336 0.807 -1.175 1.00 10.00 C ATOM 352 O TRP A 22 10.318 1.127 -1.819 1.00 10.00 O ATOM 353 CB TRP A 22 6.942 1.497 -1.508 1.00 10.00 C ATOM 354 CG TRP A 22 6.968 2.608 -2.508 1.00 10.00 C ATOM 355 CD1 TRP A 22 6.253 2.639 -3.656 1.00 10.00 C ATOM 356 CD2 TRP A 22 7.735 3.846 -2.469 1.00 10.00 C ATOM 357 NE1 TRP A 22 6.534 3.817 -4.325 1.00 10.00 N ATOM 358 CE2 TRP A 22 7.441 4.595 -3.633 1.00 10.00 C ATOM 359 CE3 TRP A 22 8.647 4.387 -1.545 1.00 10.00 C ATOM 360 CZ2 TRP A 22 8.032 5.836 -3.872 1.00 10.00 C ATOM 361 CZ3 TRP A 22 9.243 5.635 -1.782 1.00 10.00 C ATOM 362 CH2 TRP A 22 8.936 6.359 -2.944 1.00 10.00 C ATOM 0 H TRP A 22 6.544 -0.808 -0.969 1.00 10.00 H new ATOM 0 HA TRP A 22 8.206 0.431 -2.938 1.00 10.00 H new ATOM 0 HB2 TRP A 22 5.958 1.028 -1.495 1.00 10.00 H new ATOM 0 HB3 TRP A 22 7.121 1.890 -0.507 1.00 10.00 H new ATOM 0 HD1 TRP A 22 5.574 1.870 -3.995 1.00 10.00 H new ATOM 0 HE1 TRP A 22 6.121 4.079 -5.220 1.00 10.00 H new ATOM 0 HE3 TRP A 22 8.890 3.838 -0.647 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 7.792 6.389 -4.768 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 9.942 6.041 -1.066 1.00 10.00 H new ATOM 0 HH2 TRP A 22 9.398 7.319 -3.121 1.00 10.00 H new ATOM 373 N LEU A 23 9.363 0.737 0.133 1.00 10.00 N ATOM 374 CA LEU A 23 10.619 1.051 0.885 1.00 10.00 C ATOM 375 C LEU A 23 11.661 -0.056 0.669 1.00 10.00 C ATOM 376 O LEU A 23 12.850 0.197 0.669 1.00 10.00 O ATOM 377 CB LEU A 23 10.199 1.126 2.358 1.00 10.00 C ATOM 378 CG LEU A 23 9.856 2.577 2.720 1.00 10.00 C ATOM 379 CD1 LEU A 23 8.459 2.920 2.198 1.00 10.00 C ATOM 380 CD2 LEU A 23 9.884 2.746 4.242 1.00 10.00 C ATOM 0 H LEU A 23 8.567 0.475 0.715 1.00 10.00 H new ATOM 0 HA LEU A 23 11.077 1.982 0.550 1.00 10.00 H new ATOM 0 HB2 LEU A 23 9.337 0.483 2.534 1.00 10.00 H new ATOM 0 HB3 LEU A 23 11.004 0.762 2.996 1.00 10.00 H new ATOM 0 HG LEU A 23 10.588 3.244 2.265 1.00 10.00 H new ATOM 0 HD11 LEU A 23 8.217 3.951 2.456 1.00 10.00 H new ATOM 0 HD12 LEU A 23 8.436 2.802 1.115 1.00 10.00 H new ATOM 0 HD13 LEU A 23 7.727 2.251 2.651 1.00 10.00 H new ATOM 0 HD21 LEU A 23 9.640 3.777 4.498 1.00 10.00 H new ATOM 0 HD22 LEU A 23 9.153 2.077 4.696 1.00 10.00 H new ATOM 0 HD23 LEU A 23 10.879 2.505 4.617 1.00 10.00 H new ATOM 392 N LYS A 24 11.220 -1.279 0.474 1.00 10.00 N ATOM 393 CA LYS A 24 12.180 -2.404 0.243 1.00 10.00 C ATOM 394 C LYS A 24 12.784 -2.294 -1.163 1.00 10.00 C ATOM 395 O LYS A 24 13.972 -2.473 -1.353 1.00 10.00 O ATOM 396 CB LYS A 24 11.336 -3.675 0.376 1.00 10.00 C ATOM 397 CG LYS A 24 12.214 -4.913 0.184 1.00 10.00 C ATOM 398 CD LYS A 24 11.324 -6.132 -0.067 1.00 10.00 C ATOM 399 CE LYS A 24 12.187 -7.311 -0.521 1.00 10.00 C ATOM 400 NZ LYS A 24 11.245 -8.464 -0.633 1.00 10.00 N ATOM 0 H LYS A 24 10.235 -1.545 0.465 1.00 10.00 H new ATOM 0 HA LYS A 24 13.012 -2.397 0.947 1.00 10.00 H new ATOM 0 HB2 LYS A 24 10.862 -3.705 1.357 1.00 10.00 H new ATOM 0 HB3 LYS A 24 10.536 -3.669 -0.365 1.00 10.00 H new ATOM 0 HG2 LYS A 24 12.892 -4.765 -0.656 1.00 10.00 H new ATOM 0 HG3 LYS A 24 12.832 -5.075 1.067 1.00 10.00 H new ATOM 0 HD2 LYS A 24 10.782 -6.393 0.842 1.00 10.00 H new ATOM 0 HD3 LYS A 24 10.578 -5.900 -0.827 1.00 10.00 H new ATOM 0 HE2 LYS A 24 12.669 -7.102 -1.476 1.00 10.00 H new ATOM 0 HE3 LYS A 24 12.980 -7.518 0.197 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 11.766 -9.310 -0.941 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 10.806 -8.645 0.292 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 10.505 -8.241 -1.329 1.00 10.00 H new ATOM 414 N ALA A 25 11.971 -1.986 -2.147 1.00 10.00 N ATOM 415 CA ALA A 25 12.485 -1.846 -3.546 1.00 10.00 C ATOM 416 C ALA A 25 13.453 -0.658 -3.647 1.00 10.00 C ATOM 417 O ALA A 25 14.331 -0.641 -4.486 1.00 10.00 O ATOM 418 CB ALA A 25 11.246 -1.600 -4.407 1.00 10.00 C ATOM 0 H ALA A 25 10.970 -1.825 -2.039 1.00 10.00 H new ATOM 0 HA ALA A 25 13.035 -2.730 -3.867 1.00 10.00 H new ATOM 0 HB1 ALA A 25 11.544 -1.487 -5.449 1.00 10.00 H new ATOM 0 HB2 ALA A 25 10.565 -2.446 -4.314 1.00 10.00 H new ATOM 0 HB3 ALA A 25 10.745 -0.692 -4.072 1.00 10.00 H new ATOM 424 N LYS A 26 13.301 0.331 -2.791 1.00 10.00 N ATOM 425 CA LYS A 26 14.213 1.519 -2.825 1.00 10.00 C ATOM 426 C LYS A 26 15.680 1.068 -2.739 1.00 10.00 C ATOM 427 O LYS A 26 16.535 1.580 -3.436 1.00 10.00 O ATOM 428 CB LYS A 26 13.828 2.346 -1.596 1.00 10.00 C ATOM 429 CG LYS A 26 14.621 3.657 -1.582 1.00 10.00 C ATOM 430 CD LYS A 26 14.046 4.592 -0.515 1.00 10.00 C ATOM 431 CE LYS A 26 14.335 4.024 0.882 1.00 10.00 C ATOM 432 NZ LYS A 26 14.966 5.144 1.638 1.00 10.00 N ATOM 0 H LYS A 26 12.581 0.364 -2.069 1.00 10.00 H new ATOM 0 HA LYS A 26 14.115 2.091 -3.748 1.00 10.00 H new ATOM 0 HB2 LYS A 26 12.759 2.557 -1.609 1.00 10.00 H new ATOM 0 HB3 LYS A 26 14.030 1.779 -0.687 1.00 10.00 H new ATOM 0 HG2 LYS A 26 15.672 3.456 -1.376 1.00 10.00 H new ATOM 0 HG3 LYS A 26 14.574 4.133 -2.561 1.00 10.00 H new ATOM 0 HD2 LYS A 26 14.486 5.585 -0.613 1.00 10.00 H new ATOM 0 HD3 LYS A 26 12.971 4.704 -0.657 1.00 10.00 H new ATOM 0 HE2 LYS A 26 13.419 3.688 1.368 1.00 10.00 H new ATOM 0 HE3 LYS A 26 15.000 3.162 0.827 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 15.191 4.828 2.603 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 15.840 5.438 1.157 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 14.308 5.948 1.682 1.00 10.00 H new