USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 119 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 ASN : amide:sc= -0.0341 X(o=-0.034,f=-0.27) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 21 THR OG1 : rot -109:sc= 0.0383 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 166:sc= -0.0507 (180deg=-0.282) USER MOD ----------------------------------------------------------------- ATOM 258 N ASN A 16 -0.869 0.603 2.550 1.00 0.00 N ATOM 259 CA ASN A 16 -0.220 -0.536 3.206 1.00 0.00 C ATOM 260 C ASN A 16 1.319 -0.409 3.242 1.00 0.00 C ATOM 261 O ASN A 16 1.940 -0.806 4.229 1.00 0.00 O ATOM 262 CB ASN A 16 -0.693 -1.845 2.542 1.00 0.00 C ATOM 263 CG ASN A 16 -0.846 -2.976 3.554 1.00 0.00 C ATOM 264 OD1 ASN A 16 -1.456 -2.829 4.604 1.00 0.00 O ATOM 265 ND2 ASN A 16 -0.338 -4.153 3.271 1.00 0.00 N ATOM 0 HA ASN A 16 -0.522 -0.549 4.253 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.647 -1.674 2.042 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.021 -2.140 1.773 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.455 -4.929 3.923 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.173 -4.292 2.399 1.00 0.00 H new ATOM 272 N TRP A 17 1.938 0.189 2.214 1.00 0.00 N ATOM 273 CA TRP A 17 3.380 0.471 2.162 1.00 0.00 C ATOM 274 C TRP A 17 3.846 1.306 3.361 1.00 0.00 C ATOM 275 O TRP A 17 4.850 0.963 3.977 1.00 0.00 O ATOM 276 CB TRP A 17 3.752 1.177 0.849 1.00 0.00 C ATOM 277 CG TRP A 17 5.172 1.667 0.774 1.00 0.00 C ATOM 278 CD1 TRP A 17 6.268 0.884 0.634 1.00 0.00 C ATOM 279 CD2 TRP A 17 5.676 3.038 0.892 1.00 0.00 C ATOM 280 NE1 TRP A 17 7.405 1.669 0.629 1.00 0.00 N ATOM 281 CE2 TRP A 17 7.101 3.003 0.795 1.00 0.00 C ATOM 282 CE3 TRP A 17 5.081 4.306 1.084 1.00 0.00 C ATOM 283 CZ2 TRP A 17 7.892 4.159 0.876 1.00 0.00 C ATOM 284 CZ3 TRP A 17 5.867 5.474 1.172 1.00 0.00 C ATOM 285 CH2 TRP A 17 7.269 5.403 1.068 1.00 0.00 C ATOM 0 H TRP A 17 1.440 0.496 1.378 1.00 0.00 H new ATOM 0 HA TRP A 17 3.894 -0.489 2.206 1.00 0.00 H new ATOM 0 HB2 TRP A 17 3.576 0.490 0.021 1.00 0.00 H new ATOM 0 HB3 TRP A 17 3.082 2.025 0.707 1.00 0.00 H new ATOM 0 HD1 TRP A 17 6.255 -0.192 0.540 1.00 0.00 H new ATOM 0 HE1 TRP A 17 8.352 1.306 0.516 1.00 0.00 H new ATOM 0 HE3 TRP A 17 4.007 4.382 1.165 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 8.967 4.093 0.792 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 5.389 6.431 1.320 1.00 0.00 H new ATOM 0 HH2 TRP A 17 7.864 6.302 1.136 1.00 0.00 H new ATOM 296 N PHE A 18 3.092 2.344 3.742 1.00 0.00 N ATOM 297 CA PHE A 18 3.406 3.214 4.886 1.00 0.00 C ATOM 298 C PHE A 18 3.612 2.421 6.190 1.00 0.00 C ATOM 299 O PHE A 18 4.527 2.708 6.967 1.00 0.00 O ATOM 300 CB PHE A 18 2.304 4.274 5.040 1.00 0.00 C ATOM 301 CG PHE A 18 2.837 5.665 5.314 1.00 0.00 C ATOM 302 CD1 PHE A 18 3.295 6.452 4.239 1.00 0.00 C ATOM 303 CD2 PHE A 18 2.873 6.184 6.623 1.00 0.00 C ATOM 304 CE1 PHE A 18 3.780 7.751 4.468 1.00 0.00 C ATOM 305 CE2 PHE A 18 3.357 7.485 6.852 1.00 0.00 C ATOM 306 CZ PHE A 18 3.809 8.269 5.774 1.00 0.00 C ATOM 0 H PHE A 18 2.234 2.609 3.258 1.00 0.00 H new ATOM 0 HA PHE A 18 4.355 3.710 4.684 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.703 4.296 4.131 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.640 3.981 5.854 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.273 6.055 3.235 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.529 5.583 7.451 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.130 8.351 3.641 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.382 7.883 7.856 1.00 0.00 H new ATOM 0 HZ PHE A 18 4.178 9.269 5.951 1.00 0.00 H new ATOM 316 N ASN A 19 2.786 1.388 6.415 1.00 0.00 N ATOM 317 CA ASN A 19 2.909 0.478 7.553 1.00 0.00 C ATOM 318 C ASN A 19 4.232 -0.310 7.492 1.00 0.00 C ATOM 319 O ASN A 19 4.927 -0.412 8.500 1.00 0.00 O ATOM 320 CB ASN A 19 1.678 -0.446 7.605 1.00 0.00 C ATOM 321 CG ASN A 19 1.553 -1.168 8.938 1.00 0.00 C ATOM 322 OD1 ASN A 19 1.635 -0.578 10.006 1.00 0.00 O ATOM 323 ND2 ASN A 19 1.320 -2.462 8.933 1.00 0.00 N ATOM 0 H ASN A 19 2.004 1.162 5.800 1.00 0.00 H new ATOM 0 HA ASN A 19 2.938 1.055 8.478 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.778 0.142 7.427 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.743 -1.180 6.802 1.00 0.00 H new ATOM 0 HD21 ASN A 19 1.210 -2.964 9.814 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.250 -2.964 8.048 1.00 0.00 H new ATOM 330 N ILE A 20 4.616 -0.823 6.313 1.00 0.00 N ATOM 331 CA ILE A 20 5.899 -1.512 6.080 1.00 0.00 C ATOM 332 C ILE A 20 7.099 -0.583 6.329 1.00 0.00 C ATOM 333 O ILE A 20 8.052 -0.994 6.994 1.00 0.00 O ATOM 334 CB ILE A 20 5.956 -2.147 4.671 1.00 0.00 C ATOM 335 CG1 ILE A 20 4.798 -3.138 4.417 1.00 0.00 C ATOM 336 CG2 ILE A 20 7.304 -2.848 4.420 1.00 0.00 C ATOM 337 CD1 ILE A 20 4.673 -4.290 5.424 1.00 0.00 C ATOM 0 H ILE A 20 4.034 -0.771 5.477 1.00 0.00 H new ATOM 0 HA ILE A 20 5.964 -2.323 6.806 1.00 0.00 H new ATOM 0 HB ILE A 20 5.849 -1.321 3.968 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.862 -2.580 4.413 1.00 0.00 H new ATOM 0 HG13 ILE A 20 4.920 -3.563 3.421 1.00 0.00 H new ATOM 0 HG21 ILE A 20 7.308 -3.282 3.420 1.00 0.00 H new ATOM 0 HG22 ILE A 20 8.113 -2.122 4.503 1.00 0.00 H new ATOM 0 HG23 ILE A 20 7.447 -3.637 5.159 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.829 -4.923 5.150 1.00 0.00 H new ATOM 0 HD12 ILE A 20 5.588 -4.882 5.415 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.513 -3.884 6.423 1.00 0.00 H new ATOM 349 N THR A 21 7.062 0.673 5.860 1.00 0.00 N ATOM 350 CA THR A 21 8.149 1.651 6.065 1.00 0.00 C ATOM 351 C THR A 21 8.427 1.880 7.556 1.00 0.00 C ATOM 352 O THR A 21 9.585 1.899 7.977 1.00 0.00 O ATOM 353 CB THR A 21 7.867 3.012 5.388 1.00 0.00 C ATOM 354 OG1 THR A 21 7.095 2.873 4.216 1.00 0.00 O ATOM 355 CG2 THR A 21 9.154 3.750 4.993 1.00 0.00 C ATOM 0 H THR A 21 6.276 1.044 5.326 1.00 0.00 H new ATOM 0 HA THR A 21 9.029 1.213 5.593 1.00 0.00 H new ATOM 0 HB THR A 21 7.322 3.586 6.137 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.655 3.053 3.432 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.899 4.699 4.522 1.00 0.00 H new ATOM 0 HG22 THR A 21 9.754 3.936 5.883 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.724 3.139 4.293 1.00 0.00 H new ATOM 363 N ASN A 22 7.373 2.016 8.370 1.00 0.00 N ATOM 364 CA ASN A 22 7.484 2.133 9.829 1.00 0.00 C ATOM 365 C ASN A 22 7.801 0.791 10.523 1.00 0.00 C ATOM 366 O ASN A 22 8.476 0.791 11.550 1.00 0.00 O ATOM 367 CB ASN A 22 6.200 2.770 10.397 1.00 0.00 C ATOM 368 CG ASN A 22 6.337 4.277 10.538 1.00 0.00 C ATOM 369 OD1 ASN A 22 5.764 5.060 9.795 1.00 0.00 O ATOM 370 ND2 ASN A 22 7.112 4.733 11.500 1.00 0.00 N ATOM 0 H ASN A 22 6.411 2.048 8.032 1.00 0.00 H new ATOM 0 HA ASN A 22 8.334 2.781 10.042 1.00 0.00 H new ATOM 0 HB2 ASN A 22 5.359 2.540 9.742 1.00 0.00 H new ATOM 0 HB3 ASN A 22 5.976 2.332 11.370 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.233 5.738 11.624 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.591 4.081 12.121 1.00 0.00 H new ATOM 377 N TRP A 23 7.362 -0.347 9.979 1.00 0.00 N ATOM 378 CA TRP A 23 7.653 -1.679 10.523 1.00 0.00 C ATOM 379 C TRP A 23 9.134 -2.061 10.387 1.00 0.00 C ATOM 380 O TRP A 23 9.721 -2.558 11.350 1.00 0.00 O ATOM 381 CB TRP A 23 6.736 -2.723 9.874 1.00 0.00 C ATOM 382 CG TRP A 23 6.854 -4.119 10.403 1.00 0.00 C ATOM 383 CD1 TRP A 23 6.620 -4.496 11.682 1.00 0.00 C ATOM 384 CD2 TRP A 23 7.192 -5.343 9.680 1.00 0.00 C ATOM 385 NE1 TRP A 23 6.815 -5.859 11.807 1.00 0.00 N ATOM 386 CE2 TRP A 23 7.142 -6.435 10.598 1.00 0.00 C ATOM 387 CE3 TRP A 23 7.516 -5.646 8.339 1.00 0.00 C ATOM 388 CZ2 TRP A 23 7.397 -7.759 10.210 1.00 0.00 C ATOM 389 CZ3 TRP A 23 7.779 -6.971 7.938 1.00 0.00 C ATOM 390 CH2 TRP A 23 7.721 -8.026 8.868 1.00 0.00 C ATOM 0 H TRP A 23 6.787 -0.371 9.137 1.00 0.00 H new ATOM 0 HA TRP A 23 7.449 -1.652 11.593 1.00 0.00 H new ATOM 0 HB2 TRP A 23 5.703 -2.396 9.995 1.00 0.00 H new ATOM 0 HB3 TRP A 23 6.941 -2.743 8.804 1.00 0.00 H new ATOM 0 HD1 TRP A 23 6.326 -3.833 12.482 1.00 0.00 H new ATOM 0 HE1 TRP A 23 6.728 -6.374 12.683 1.00 0.00 H new ATOM 0 HE3 TRP A 23 7.563 -4.850 7.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 7.345 -8.561 10.931 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 8.027 -7.179 6.908 1.00 0.00 H new ATOM 0 HH2 TRP A 23 7.925 -9.038 8.552 1.00 0.00 H new ATOM 401 N LEU A 24 9.771 -1.767 9.242 1.00 0.00 N ATOM 402 CA LEU A 24 11.208 -1.997 9.003 1.00 0.00 C ATOM 403 C LEU A 24 12.112 -1.377 10.086 1.00 0.00 C ATOM 404 O LEU A 24 13.143 -1.962 10.428 1.00 0.00 O ATOM 405 CB LEU A 24 11.626 -1.470 7.611 1.00 0.00 C ATOM 406 CG LEU A 24 11.906 -2.587 6.587 1.00 0.00 C ATOM 407 CD1 LEU A 24 10.612 -3.146 6.000 1.00 0.00 C ATOM 408 CD2 LEU A 24 12.762 -2.046 5.441 1.00 0.00 C ATOM 0 H LEU A 24 9.294 -1.355 8.440 1.00 0.00 H new ATOM 0 HA LEU A 24 11.349 -3.077 9.046 1.00 0.00 H new ATOM 0 HB2 LEU A 24 10.838 -0.824 7.225 1.00 0.00 H new ATOM 0 HB3 LEU A 24 12.519 -0.854 7.718 1.00 0.00 H new ATOM 0 HG LEU A 24 12.431 -3.385 7.112 1.00 0.00 H new ATOM 0 HD11 LEU A 24 10.848 -3.931 5.282 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.998 -3.558 6.800 1.00 0.00 H new ATOM 0 HD13 LEU A 24 10.065 -2.348 5.498 1.00 0.00 H new ATOM 0 HD21 LEU A 24 12.954 -2.843 4.723 1.00 0.00 H new ATOM 0 HD22 LEU A 24 12.234 -1.231 4.946 1.00 0.00 H new ATOM 0 HD23 LEU A 24 13.709 -1.678 5.836 1.00 0.00 H new ATOM 420 N TRP A 25 11.723 -0.230 10.655 1.00 0.00 N ATOM 421 CA TRP A 25 12.442 0.402 11.768 1.00 0.00 C ATOM 422 C TRP A 25 12.560 -0.509 13.000 1.00 0.00 C ATOM 423 O TRP A 25 13.583 -0.467 13.681 1.00 0.00 O ATOM 424 CB TRP A 25 11.806 1.749 12.142 1.00 0.00 C ATOM 425 CG TRP A 25 12.329 2.936 11.394 1.00 0.00 C ATOM 426 CD1 TRP A 25 11.590 3.831 10.699 1.00 0.00 C ATOM 427 CD2 TRP A 25 13.713 3.395 11.300 1.00 0.00 C ATOM 428 NE1 TRP A 25 12.419 4.811 10.183 1.00 0.00 N ATOM 429 CE2 TRP A 25 13.738 4.591 10.522 1.00 0.00 C ATOM 430 CE3 TRP A 25 14.949 2.926 11.799 1.00 0.00 C ATOM 431 CZ2 TRP A 25 14.928 5.283 10.250 1.00 0.00 C ATOM 432 CZ3 TRP A 25 16.150 3.608 11.524 1.00 0.00 C ATOM 433 CH2 TRP A 25 16.142 4.783 10.753 1.00 0.00 C ATOM 0 H TRP A 25 10.897 0.288 10.355 1.00 0.00 H new ATOM 0 HA TRP A 25 13.458 0.582 11.416 1.00 0.00 H new ATOM 0 HB2 TRP A 25 10.731 1.682 11.977 1.00 0.00 H new ATOM 0 HB3 TRP A 25 11.955 1.918 13.208 1.00 0.00 H new ATOM 0 HD1 TRP A 25 10.519 3.787 10.567 1.00 0.00 H new ATOM 0 HE1 TRP A 25 12.095 5.599 9.622 1.00 0.00 H new ATOM 0 HE3 TRP A 25 14.973 2.030 12.401 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 14.912 6.188 9.662 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 17.084 3.225 11.908 1.00 0.00 H new ATOM 0 HH2 TRP A 25 17.067 5.301 10.547 1.00 0.00 H new ATOM 444 N TYR A 26 11.526 -1.292 13.325 1.00 0.00 N ATOM 445 CA TYR A 26 11.557 -2.273 14.421 1.00 0.00 C ATOM 446 C TYR A 26 12.413 -3.515 14.099 1.00 0.00 C ATOM 447 O TYR A 26 12.980 -4.125 15.010 1.00 0.00 O ATOM 448 CB TYR A 26 10.132 -2.681 14.818 1.00 0.00 C ATOM 449 CG TYR A 26 9.152 -1.527 14.950 1.00 0.00 C ATOM 450 CD1 TYR A 26 9.479 -0.384 15.710 1.00 0.00 C ATOM 451 CD2 TYR A 26 7.925 -1.585 14.267 1.00 0.00 C ATOM 452 CE1 TYR A 26 8.597 0.714 15.752 1.00 0.00 C ATOM 453 CE2 TYR A 26 7.036 -0.492 14.308 1.00 0.00 C ATOM 454 CZ TYR A 26 7.377 0.667 15.039 1.00 0.00 C ATOM 455 OH TYR A 26 6.527 1.731 15.054 1.00 0.00 O ATOM 0 H TYR A 26 10.634 -1.264 12.831 1.00 0.00 H new ATOM 0 HA TYR A 26 12.037 -1.781 15.267 1.00 0.00 H new ATOM 0 HB2 TYR A 26 9.749 -3.381 14.075 1.00 0.00 H new ATOM 0 HB3 TYR A 26 10.173 -3.215 15.768 1.00 0.00 H new ATOM 0 HD1 TYR A 26 10.407 -0.351 16.261 1.00 0.00 H new ATOM 0 HD2 TYR A 26 7.662 -2.471 13.708 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.853 1.591 16.328 1.00 0.00 H new ATOM 0 HE2 TYR A 26 6.095 -0.541 13.781 1.00 0.00 H new ATOM 0 HH TYR A 26 5.738 1.527 14.510 1.00 0.00 H new ATOM 465 N ILE A 27 12.493 -3.911 12.818 1.00 0.00 N ATOM 466 CA ILE A 27 13.261 -5.082 12.356 1.00 0.00 C ATOM 467 C ILE A 27 14.772 -4.875 12.553 1.00 0.00 C ATOM 468 O ILE A 27 15.444 -5.730 13.138 1.00 0.00 O ATOM 469 CB ILE A 27 12.957 -5.394 10.868 1.00 0.00 C ATOM 470 CG1 ILE A 27 11.457 -5.590 10.562 1.00 0.00 C ATOM 471 CG2 ILE A 27 13.739 -6.624 10.368 1.00 0.00 C ATOM 472 CD1 ILE A 27 10.722 -6.613 11.438 1.00 0.00 C ATOM 0 H ILE A 27 12.018 -3.419 12.061 1.00 0.00 H new ATOM 0 HA ILE A 27 12.950 -5.933 12.962 1.00 0.00 H new ATOM 0 HB ILE A 27 13.287 -4.505 10.331 1.00 0.00 H new ATOM 0 HG12 ILE A 27 10.956 -4.627 10.664 1.00 0.00 H new ATOM 0 HG13 ILE A 27 11.355 -5.893 9.520 1.00 0.00 H new ATOM 0 HG21 ILE A 27 13.497 -6.808 9.321 1.00 0.00 H new ATOM 0 HG22 ILE A 27 14.809 -6.440 10.466 1.00 0.00 H new ATOM 0 HG23 ILE A 27 13.465 -7.496 10.962 1.00 0.00 H new ATOM 0 HD11 ILE A 27 9.677 -6.668 11.134 1.00 0.00 H new ATOM 0 HD12 ILE A 27 11.186 -7.592 11.321 1.00 0.00 H new ATOM 0 HD13 ILE A 27 10.781 -6.307 12.482 1.00 0.00 H new ATOM 484 N LYS A 28 15.302 -3.738 12.079 1.00 0.00 N ATOM 485 CA LYS A 28 16.711 -3.334 12.208 1.00 0.00 C ATOM 486 C LYS A 28 17.060 -2.806 13.618 1.00 0.00 C ATOM 487 O LYS A 28 16.231 -2.107 14.240 1.00 0.00 O ATOM 488 CB LYS A 28 17.022 -2.333 11.077 1.00 0.00 C ATOM 489 CG LYS A 28 18.426 -1.712 11.130 1.00 0.00 C ATOM 490 CD LYS A 28 19.569 -2.746 11.087 1.00 0.00 C ATOM 491 CE LYS A 28 20.960 -2.142 11.329 1.00 0.00 C ATOM 492 NZ LYS A 28 21.053 -1.442 12.639 1.00 0.00 N ATOM 493 OXT LYS A 28 18.180 -3.095 14.099 1.00 0.00 O ATOM 0 H LYS A 28 14.742 -3.049 11.577 1.00 0.00 H new ATOM 0 HA LYS A 28 17.356 -4.206 12.097 1.00 0.00 H new ATOM 0 HB2 LYS A 28 16.901 -2.840 10.120 1.00 0.00 H new ATOM 0 HB3 LYS A 28 16.285 -1.531 11.109 1.00 0.00 H new ATOM 0 HG2 LYS A 28 18.540 -1.024 10.292 1.00 0.00 H new ATOM 0 HG3 LYS A 28 18.517 -1.122 12.042 1.00 0.00 H new ATOM 0 HD2 LYS A 28 19.381 -3.513 11.838 1.00 0.00 H new ATOM 0 HD3 LYS A 28 19.562 -3.241 10.116 1.00 0.00 H new ATOM 0 HE2 LYS A 28 21.709 -2.933 11.289 1.00 0.00 H new ATOM 0 HE3 LYS A 28 21.193 -1.441 10.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 22.052 -1.260 12.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 20.540 -0.539 12.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 20.633 -2.037 13.381 1.00 0.00 H new