USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 101 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 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD ----------------------------------------------------------------- ATOM 303 N LEU A 22 3.117 6.781 8.353 1.00 0.00 N ATOM 304 CA LEU A 22 4.024 6.351 9.403 1.00 0.00 C ATOM 305 C LEU A 22 4.741 5.074 8.959 1.00 0.00 C ATOM 306 O LEU A 22 5.970 5.016 8.960 1.00 0.00 O ATOM 307 CB LEU A 22 3.277 6.207 10.730 1.00 0.00 C ATOM 308 CG LEU A 22 3.969 5.361 11.801 1.00 0.00 C ATOM 309 CD1 LEU A 22 3.463 3.918 11.772 1.00 0.00 C ATOM 310 CD2 LEU A 22 5.491 5.438 11.661 1.00 0.00 C ATOM 0 HA LEU A 22 4.792 7.105 9.576 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.105 7.203 11.137 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.298 5.772 10.528 1.00 0.00 H new ATOM 0 HG LEU A 22 3.714 5.771 12.778 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.971 3.339 12.543 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.389 3.905 11.957 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.668 3.480 10.795 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.959 4.828 12.434 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.785 5.068 10.679 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.815 6.473 11.770 1.00 0.00 H new ATOM 322 N GLY A 23 3.943 4.082 8.591 1.00 0.00 N ATOM 323 CA GLY A 23 4.487 2.810 8.147 1.00 0.00 C ATOM 324 C GLY A 23 5.354 2.991 6.899 1.00 0.00 C ATOM 325 O GLY A 23 6.235 2.177 6.628 1.00 0.00 O ATOM 0 H GLY A 23 2.924 4.134 8.591 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.081 2.366 8.946 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.673 2.117 7.932 1.00 0.00 H new ATOM 329 N LYS A 24 5.072 4.062 6.172 1.00 0.00 N ATOM 330 CA LYS A 24 5.815 4.359 4.959 1.00 0.00 C ATOM 331 C LYS A 24 7.198 4.898 5.332 1.00 0.00 C ATOM 332 O LYS A 24 8.102 4.927 4.498 1.00 0.00 O ATOM 333 CB LYS A 24 5.013 5.298 4.056 1.00 0.00 C ATOM 334 CG LYS A 24 3.975 4.522 3.241 1.00 0.00 C ATOM 335 CD LYS A 24 3.666 5.237 1.925 1.00 0.00 C ATOM 336 CE LYS A 24 2.216 5.724 1.893 1.00 0.00 C ATOM 337 NZ LYS A 24 1.393 4.845 1.031 1.00 0.00 N ATOM 0 H LYS A 24 4.340 4.735 6.399 1.00 0.00 H new ATOM 0 HA LYS A 24 5.972 3.451 4.377 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.513 6.053 4.663 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.689 5.826 3.383 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.346 3.518 3.035 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.060 4.411 3.822 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.341 6.084 1.800 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.845 4.561 1.089 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.808 5.737 2.904 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.178 6.748 1.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.412 5.189 1.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.773 4.853 0.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.415 3.874 1.403 1.00 0.00 H new ATOM 348 N VAL A 25 7.319 5.310 6.585 1.00 0.00 N ATOM 349 CA VAL A 25 8.576 5.846 7.079 1.00 0.00 C ATOM 350 C VAL A 25 9.215 4.837 8.035 1.00 0.00 C ATOM 351 O VAL A 25 10.402 4.933 8.342 1.00 0.00 O ATOM 352 CB VAL A 25 8.345 7.215 7.721 1.00 0.00 C ATOM 353 CG1 VAL A 25 9.658 7.807 8.236 1.00 0.00 C ATOM 354 CG2 VAL A 25 7.659 8.171 6.742 1.00 0.00 C ATOM 0 H VAL A 25 6.567 5.284 7.273 1.00 0.00 H new ATOM 0 HA VAL A 25 9.274 6.002 6.257 1.00 0.00 H new ATOM 0 HB VAL A 25 7.682 7.077 8.575 1.00 0.00 H new ATOM 0 HG11 VAL A 25 9.466 8.780 8.688 1.00 0.00 H new ATOM 0 HG12 VAL A 25 10.090 7.140 8.982 1.00 0.00 H new ATOM 0 HG13 VAL A 25 10.355 7.923 7.406 1.00 0.00 H new ATOM 0 HG21 VAL A 25 7.506 9.137 7.223 1.00 0.00 H new ATOM 0 HG22 VAL A 25 8.286 8.300 5.860 1.00 0.00 H new ATOM 0 HG23 VAL A 25 6.695 7.758 6.445 1.00 0.00 H new ATOM 364 N ALA A 26 8.398 3.893 8.480 1.00 0.00 N ATOM 365 CA ALA A 26 8.869 2.868 9.396 1.00 0.00 C ATOM 366 C ALA A 26 9.378 1.669 8.594 1.00 0.00 C ATOM 367 O ALA A 26 10.565 1.348 8.636 1.00 0.00 O ATOM 368 CB ALA A 26 7.743 2.488 10.360 1.00 0.00 C ATOM 0 H ALA A 26 7.414 3.817 8.223 1.00 0.00 H new ATOM 0 HA ALA A 26 9.700 3.241 9.995 1.00 0.00 H new ATOM 0 HB1 ALA A 26 8.096 1.719 11.047 1.00 0.00 H new ATOM 0 HB2 ALA A 26 7.436 3.368 10.926 1.00 0.00 H new ATOM 0 HB3 ALA A 26 6.893 2.106 9.794 1.00 0.00 H new ATOM 374 N LYS A 27 8.456 1.039 7.881 1.00 0.00 N ATOM 375 CA LYS A 27 8.796 -0.118 7.070 1.00 0.00 C ATOM 376 C LYS A 27 10.007 0.217 6.196 1.00 0.00 C ATOM 377 O LYS A 27 10.956 -0.562 6.119 1.00 0.00 O ATOM 378 CB LYS A 27 7.578 -0.594 6.277 1.00 0.00 C ATOM 379 CG LYS A 27 7.507 0.096 4.914 1.00 0.00 C ATOM 380 CD LYS A 27 6.281 -0.371 4.126 1.00 0.00 C ATOM 381 CE LYS A 27 5.778 0.730 3.191 1.00 0.00 C ATOM 382 NZ LYS A 27 4.690 0.220 2.327 1.00 0.00 N ATOM 0 H LYS A 27 7.473 1.308 7.848 1.00 0.00 H new ATOM 0 HA LYS A 27 9.081 -0.958 7.704 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.629 -1.674 6.139 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.669 -0.387 6.841 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.466 1.177 5.051 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.412 -0.119 4.346 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.534 -1.258 3.546 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.488 -0.657 4.817 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.419 1.576 3.776 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.599 1.095 2.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.360 0.980 1.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.044 -0.573 1.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.900 -0.106 2.920 1.00 0.00 H new ATOM 393 N THR A 28 9.934 1.376 5.558 1.00 0.00 N ATOM 394 CA THR A 28 11.011 1.823 4.692 1.00 0.00 C ATOM 395 C THR A 28 12.367 1.581 5.360 1.00 0.00 C ATOM 396 O THR A 28 13.314 1.143 4.709 1.00 0.00 O ATOM 397 CB THR A 28 10.759 3.291 4.343 1.00 0.00 C ATOM 398 OG1 THR A 28 11.634 3.542 3.247 1.00 0.00 O ATOM 399 CG2 THR A 28 11.247 4.245 5.435 1.00 0.00 C ATOM 0 H THR A 28 9.145 2.019 5.624 1.00 0.00 H new ATOM 0 HA THR A 28 11.035 1.253 3.763 1.00 0.00 H new ATOM 0 HB THR A 28 9.693 3.446 4.175 1.00 0.00 H new ATOM 0 HG1 THR A 28 11.535 4.472 2.955 1.00 0.00 H new ATOM 0 HG21 THR A 28 11.044 5.274 5.137 1.00 0.00 H new ATOM 0 HG22 THR A 28 10.726 4.028 6.367 1.00 0.00 H new ATOM 0 HG23 THR A 28 12.319 4.114 5.580 1.00 0.00 H new ATOM 407 N TYR A 29 12.416 1.878 6.650 1.00 0.00 N ATOM 408 CA TYR A 29 13.640 1.698 7.413 1.00 0.00 C ATOM 409 C TYR A 29 14.015 0.218 7.508 1.00 0.00 C ATOM 410 O TYR A 29 15.194 -0.130 7.489 1.00 0.00 O ATOM 411 CB TYR A 29 13.343 2.228 8.817 1.00 0.00 C ATOM 412 CG TYR A 29 14.586 2.398 9.694 1.00 0.00 C ATOM 413 CD1 TYR A 29 15.618 3.212 9.276 1.00 0.00 C ATOM 414 CD2 TYR A 29 14.674 1.736 10.902 1.00 0.00 C ATOM 415 CE1 TYR A 29 16.788 3.372 10.101 1.00 0.00 C ATOM 416 CE2 TYR A 29 15.843 1.896 11.727 1.00 0.00 C ATOM 417 CZ TYR A 29 16.842 2.706 11.286 1.00 0.00 C ATOM 418 OH TYR A 29 17.947 2.857 12.065 1.00 0.00 O ATOM 0 H TYR A 29 11.628 2.242 7.186 1.00 0.00 H new ATOM 0 HA TYR A 29 14.470 2.220 6.936 1.00 0.00 H new ATOM 0 HB2 TYR A 29 12.837 3.190 8.732 1.00 0.00 H new ATOM 0 HB3 TYR A 29 12.652 1.547 9.313 1.00 0.00 H new ATOM 0 HD1 TYR A 29 15.549 3.729 8.330 1.00 0.00 H new ATOM 0 HD2 TYR A 29 13.866 1.098 11.228 1.00 0.00 H new ATOM 0 HE1 TYR A 29 17.604 4.006 9.786 1.00 0.00 H new ATOM 0 HE2 TYR A 29 15.925 1.384 12.675 1.00 0.00 H new ATOM 0 HH TYR A 29 17.847 2.324 12.881 1.00 0.00 H new ATOM 428 N GLN A 30 12.988 -0.614 7.608 1.00 0.00 N ATOM 429 CA GLN A 30 13.195 -2.049 7.706 1.00 0.00 C ATOM 430 C GLN A 30 12.999 -2.708 6.339 1.00 0.00 C ATOM 431 O GLN A 30 12.726 -3.905 6.256 1.00 0.00 O ATOM 432 CB GLN A 30 12.264 -2.667 8.751 1.00 0.00 C ATOM 433 CG GLN A 30 13.055 -3.486 9.774 1.00 0.00 C ATOM 434 CD GLN A 30 12.127 -4.390 10.588 1.00 0.00 C ATOM 435 OE1 GLN A 30 10.914 -4.261 10.563 1.00 0.00 O ATOM 436 NE2 GLN A 30 12.762 -5.309 11.308 1.00 0.00 N ATOM 0 H GLN A 30 12.011 -0.322 7.623 1.00 0.00 H new ATOM 0 HA GLN A 30 14.220 -2.227 8.030 1.00 0.00 H new ATOM 0 HB2 GLN A 30 11.710 -1.879 9.261 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.530 -3.305 8.258 1.00 0.00 H new ATOM 0 HG2 GLN A 30 13.801 -4.093 9.261 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.594 -2.816 10.443 1.00 0.00 H new ATOM 0 HE21 GLN A 30 13.780 -5.362 11.283 1.00 0.00 H new ATOM 0 HE22 GLN A 30 12.231 -5.961 11.885 1.00 0.00 H new ATOM 445 N PHE A 31 13.147 -1.898 5.300 1.00 0.00 N ATOM 446 CA PHE A 31 12.990 -2.388 3.941 1.00 0.00 C ATOM 447 C PHE A 31 14.287 -2.227 3.147 1.00 0.00 C ATOM 448 O PHE A 31 14.683 -3.127 2.408 1.00 0.00 O ATOM 449 CB PHE A 31 11.896 -1.543 3.285 1.00 0.00 C ATOM 450 CG PHE A 31 11.222 -2.218 2.089 1.00 0.00 C ATOM 451 CD1 PHE A 31 11.948 -2.516 0.978 1.00 0.00 C ATOM 452 CD2 PHE A 31 9.896 -2.519 2.136 1.00 0.00 C ATOM 453 CE1 PHE A 31 11.322 -3.142 -0.132 1.00 0.00 C ATOM 454 CE2 PHE A 31 9.271 -3.145 1.025 1.00 0.00 C ATOM 455 CZ PHE A 31 9.997 -3.443 -0.085 1.00 0.00 C ATOM 0 H PHE A 31 13.374 -0.906 5.372 1.00 0.00 H new ATOM 0 HA PHE A 31 12.733 -3.447 3.955 1.00 0.00 H new ATOM 0 HB2 PHE A 31 11.137 -1.307 4.031 1.00 0.00 H new ATOM 0 HB3 PHE A 31 12.328 -0.597 2.959 1.00 0.00 H new ATOM 0 HD1 PHE A 31 13.000 -2.276 0.940 1.00 0.00 H new ATOM 0 HD2 PHE A 31 9.319 -2.282 3.018 1.00 0.00 H new ATOM 0 HE1 PHE A 31 11.899 -3.379 -1.014 1.00 0.00 H new ATOM 0 HE2 PHE A 31 8.219 -3.384 1.062 1.00 0.00 H new ATOM 0 HZ PHE A 31 9.521 -3.919 -0.930 1.00 0.00 H new ATOM 465 N LEU A 32 14.914 -1.073 3.327 1.00 0.00 N ATOM 466 CA LEU A 32 16.159 -0.783 2.636 1.00 0.00 C ATOM 467 C LEU A 32 17.261 -1.699 3.172 1.00 0.00 C ATOM 468 O LEU A 32 18.244 -1.963 2.482 1.00 0.00 O ATOM 469 CB LEU A 32 16.493 0.707 2.738 1.00 0.00 C ATOM 470 CG LEU A 32 16.122 1.562 1.525 1.00 0.00 C ATOM 471 CD1 LEU A 32 16.295 3.051 1.831 1.00 0.00 C ATOM 472 CD2 LEU A 32 16.916 1.135 0.289 1.00 0.00 C ATOM 0 H LEU A 32 14.583 -0.329 3.941 1.00 0.00 H new ATOM 0 HA LEU A 32 16.061 -0.992 1.571 1.00 0.00 H new ATOM 0 HB2 LEU A 32 15.986 1.114 3.613 1.00 0.00 H new ATOM 0 HB3 LEU A 32 17.564 0.808 2.915 1.00 0.00 H new ATOM 0 HG LEU A 32 15.068 1.399 1.302 1.00 0.00 H new ATOM 0 HD11 LEU A 32 16.025 3.637 0.952 1.00 0.00 H new ATOM 0 HD12 LEU A 32 15.650 3.328 2.665 1.00 0.00 H new ATOM 0 HD13 LEU A 32 17.334 3.250 2.094 1.00 0.00 H new ATOM 0 HD21 LEU A 32 16.633 1.759 -0.559 1.00 0.00 H new ATOM 0 HD22 LEU A 32 17.982 1.250 0.484 1.00 0.00 H new ATOM 0 HD23 LEU A 32 16.699 0.092 0.060 1.00 0.00 H new ATOM 484 N PHE A 33 17.059 -2.158 4.399 1.00 0.00 N ATOM 485 CA PHE A 33 18.023 -3.039 5.036 1.00 0.00 C ATOM 486 C PHE A 33 17.650 -4.507 4.822 1.00 0.00 C ATOM 487 O PHE A 33 18.165 -5.389 5.507 1.00 0.00 O ATOM 488 CB PHE A 33 17.990 -2.730 6.534 1.00 0.00 C ATOM 489 CG PHE A 33 19.274 -2.090 7.066 1.00 0.00 C ATOM 490 CD1 PHE A 33 19.429 -0.740 7.025 1.00 0.00 C ATOM 491 CD2 PHE A 33 20.261 -2.872 7.580 1.00 0.00 C ATOM 492 CE1 PHE A 33 20.621 -0.146 7.519 1.00 0.00 C ATOM 493 CE2 PHE A 33 21.453 -2.279 8.074 1.00 0.00 C ATOM 494 CZ PHE A 33 21.607 -0.928 8.033 1.00 0.00 C ATOM 0 H PHE A 33 16.242 -1.936 4.968 1.00 0.00 H new ATOM 0 HA PHE A 33 19.013 -2.878 4.609 1.00 0.00 H new ATOM 0 HB2 PHE A 33 17.152 -2.063 6.739 1.00 0.00 H new ATOM 0 HB3 PHE A 33 17.803 -3.654 7.081 1.00 0.00 H new ATOM 0 HD1 PHE A 33 18.645 -0.119 6.617 1.00 0.00 H new ATOM 0 HD2 PHE A 33 20.138 -3.944 7.612 1.00 0.00 H new ATOM 0 HE1 PHE A 33 20.744 0.926 7.486 1.00 0.00 H new ATOM 0 HE2 PHE A 33 22.237 -2.900 8.482 1.00 0.00 H new ATOM 0 HZ PHE A 33 22.513 -0.476 8.409 1.00 0.00 H new