USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 97 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 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 180:sc= -0.0398 USER MOD Single : A 27 ASN : amide:sc= -0.212 X(o=-0.21,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 361 N ASP A 21 -15.080 -4.469 3.063 1.00 0.00 N ATOM 362 CA ASP A 21 -14.915 -5.852 3.477 1.00 0.00 C ATOM 363 C ASP A 21 -15.289 -5.986 4.954 1.00 0.00 C ATOM 364 O ASP A 21 -14.478 -5.696 5.832 1.00 0.00 O ATOM 365 CB ASP A 21 -13.463 -6.306 3.314 1.00 0.00 C ATOM 366 CG ASP A 21 -13.017 -6.543 1.870 1.00 0.00 C ATOM 367 OD1 ASP A 21 -13.801 -6.178 0.967 1.00 0.00 O ATOM 368 OD2 ASP A 21 -11.904 -7.084 1.701 1.00 0.00 O ATOM 0 HA ASP A 21 -15.559 -6.470 2.851 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -12.811 -5.555 3.761 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -13.321 -7.228 3.878 1.00 0.00 H new ATOM 373 N LYS A 22 -16.519 -6.424 5.183 1.00 0.00 N ATOM 374 CA LYS A 22 -17.010 -6.600 6.538 1.00 0.00 C ATOM 375 C LYS A 22 -16.725 -5.333 7.348 1.00 0.00 C ATOM 376 O LYS A 22 -16.653 -5.379 8.574 1.00 0.00 O ATOM 377 CB LYS A 22 -16.428 -7.871 7.159 1.00 0.00 C ATOM 378 CG LYS A 22 -17.458 -9.001 7.161 1.00 0.00 C ATOM 379 CD LYS A 22 -17.050 -10.113 8.131 1.00 0.00 C ATOM 380 CE LYS A 22 -17.459 -11.487 7.593 1.00 0.00 C ATOM 381 NZ LYS A 22 -18.916 -11.692 7.751 1.00 0.00 N ATOM 0 H LYS A 22 -17.189 -6.662 4.452 1.00 0.00 H new ATOM 0 HA LYS A 22 -18.091 -6.741 6.536 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -15.544 -8.181 6.601 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -16.105 -7.666 8.180 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -18.434 -8.607 7.443 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -17.557 -9.409 6.155 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -15.972 -10.086 8.288 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -17.518 -9.944 9.101 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -17.186 -11.568 6.541 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -16.916 -12.269 8.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -19.177 -12.628 7.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -19.167 -11.635 8.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -19.429 -10.957 7.224 1.00 0.00 H new ATOM 395 N TRP A 23 -16.571 -4.231 6.627 1.00 0.00 N ATOM 396 CA TRP A 23 -16.295 -2.954 7.263 1.00 0.00 C ATOM 397 C TRP A 23 -17.345 -2.732 8.354 1.00 0.00 C ATOM 398 O TRP A 23 -18.316 -3.482 8.447 1.00 0.00 O ATOM 399 CB TRP A 23 -16.257 -1.825 6.232 1.00 0.00 C ATOM 400 CG TRP A 23 -17.403 -0.821 6.365 1.00 0.00 C ATOM 401 CD1 TRP A 23 -18.689 -0.988 6.031 1.00 0.00 C ATOM 402 CD2 TRP A 23 -17.313 0.522 6.888 1.00 0.00 C ATOM 403 NE1 TRP A 23 -19.433 0.145 6.297 1.00 0.00 N ATOM 404 CE2 TRP A 23 -18.569 1.091 6.835 1.00 0.00 C ATOM 405 CE3 TRP A 23 -16.207 1.231 7.389 1.00 0.00 C ATOM 406 CZ2 TRP A 23 -18.838 2.395 7.267 1.00 0.00 C ATOM 407 CZ3 TRP A 23 -16.493 2.534 7.817 1.00 0.00 C ATOM 408 CH2 TRP A 23 -17.752 3.121 7.770 1.00 0.00 C ATOM 0 H TRP A 23 -16.632 -4.197 5.609 1.00 0.00 H new ATOM 0 HA TRP A 23 -15.308 -2.959 7.726 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -15.310 -1.294 6.325 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -16.282 -2.259 5.232 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -19.094 -1.895 5.607 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -20.432 0.265 6.129 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -15.216 0.805 7.440 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -19.830 2.818 7.215 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -15.678 3.123 8.211 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -17.892 4.133 8.120 1.00 0.00 H new ATOM 419 N CYS A 24 -17.115 -1.699 9.152 1.00 0.00 N ATOM 420 CA CYS A 24 -18.028 -1.370 10.232 1.00 0.00 C ATOM 421 C CYS A 24 -17.322 -0.398 11.179 1.00 0.00 C ATOM 422 O CYS A 24 -16.663 -0.819 12.128 1.00 0.00 O ATOM 423 CB CYS A 24 -18.519 -2.622 10.960 1.00 0.00 C ATOM 424 SG CYS A 24 -20.312 -2.951 10.800 1.00 0.00 S ATOM 0 H CYS A 24 -16.309 -1.079 9.071 1.00 0.00 H new ATOM 0 HA CYS A 24 -18.920 -0.895 9.825 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -17.971 -3.484 10.580 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -18.274 -2.529 12.018 1.00 0.00 H new ATOM 0 HG CYS A 24 -20.614 -4.034 11.453 1.00 0.00 H new ATOM 429 N ARG A 25 -17.483 0.886 10.888 1.00 0.00 N ATOM 430 CA ARG A 25 -16.869 1.921 11.702 1.00 0.00 C ATOM 431 C ARG A 25 -17.371 1.829 13.145 1.00 0.00 C ATOM 432 O ARG A 25 -16.687 2.261 14.071 1.00 0.00 O ATOM 433 CB ARG A 25 -17.180 3.313 11.149 1.00 0.00 C ATOM 434 CG ARG A 25 -16.025 4.280 11.419 1.00 0.00 C ATOM 435 CD ARG A 25 -16.279 5.094 12.690 1.00 0.00 C ATOM 436 NE ARG A 25 -15.035 5.195 13.483 1.00 0.00 N ATOM 437 CZ ARG A 25 -14.841 6.083 14.468 1.00 0.00 C ATOM 438 NH1 ARG A 25 -15.811 6.951 14.788 1.00 0.00 N ATOM 439 NH2 ARG A 25 -13.679 6.103 15.135 1.00 0.00 N ATOM 0 H ARG A 25 -18.030 1.232 10.100 1.00 0.00 H new ATOM 0 HA ARG A 25 -15.790 1.766 11.678 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -17.363 3.250 10.076 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -18.093 3.694 11.606 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -15.094 3.722 11.520 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -15.903 4.953 10.570 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -16.635 6.090 12.428 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -17.061 4.622 13.284 1.00 0.00 H new ATOM 0 HE ARG A 25 -14.277 4.548 13.267 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -16.696 6.936 14.282 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -15.664 7.627 15.538 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.941 5.442 14.893 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.533 6.779 15.884 1.00 0.00 H new ATOM 453 N LEU A 26 -18.560 1.262 13.289 1.00 0.00 N ATOM 454 CA LEU A 26 -19.161 1.108 14.602 1.00 0.00 C ATOM 455 C LEU A 26 -18.997 -0.341 15.067 1.00 0.00 C ATOM 456 O LEU A 26 -18.031 -1.009 14.701 1.00 0.00 O ATOM 457 CB LEU A 26 -20.613 1.589 14.588 1.00 0.00 C ATOM 458 CG LEU A 26 -20.870 2.923 13.884 1.00 0.00 C ATOM 459 CD1 LEU A 26 -22.334 3.044 13.455 1.00 0.00 C ATOM 460 CD2 LEU A 26 -20.430 4.098 14.759 1.00 0.00 C ATOM 0 H LEU A 26 -19.123 0.904 12.518 1.00 0.00 H new ATOM 0 HA LEU A 26 -18.649 1.737 15.330 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -21.224 0.824 14.109 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -20.957 1.672 15.619 1.00 0.00 H new ATOM 0 HG LEU A 26 -20.266 2.953 12.977 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -22.489 4.001 12.957 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -22.580 2.234 12.769 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -22.977 2.983 14.333 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -20.624 5.034 14.235 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -20.988 4.084 15.695 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -19.364 4.015 14.971 1.00 0.00 H new ATOM 472 N ASN A 27 -19.957 -0.785 15.865 1.00 0.00 N ATOM 473 CA ASN A 27 -19.932 -2.142 16.383 1.00 0.00 C ATOM 474 C ASN A 27 -19.408 -3.087 15.300 1.00 0.00 C ATOM 475 O ASN A 27 -20.157 -3.502 14.418 1.00 0.00 O ATOM 476 CB ASN A 27 -21.336 -2.607 16.776 1.00 0.00 C ATOM 477 CG ASN A 27 -22.018 -1.583 17.686 1.00 0.00 C ATOM 478 OD1 ASN A 27 -22.718 -0.688 17.240 1.00 0.00 O ATOM 479 ND2 ASN A 27 -21.775 -1.762 18.981 1.00 0.00 N ATOM 0 H ASN A 27 -20.757 -0.229 16.165 1.00 0.00 H new ATOM 0 HA ASN A 27 -19.288 -2.156 17.262 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -21.937 -2.759 15.879 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -21.275 -3.568 17.286 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -22.184 -1.130 19.669 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -21.180 -2.532 19.287 1.00 0.00 H new ATOM 486 N LEU A 28 -18.124 -3.398 15.402 1.00 0.00 N ATOM 487 CA LEU A 28 -17.491 -4.286 14.442 1.00 0.00 C ATOM 488 C LEU A 28 -18.152 -5.665 14.515 1.00 0.00 C ATOM 489 O LEU A 28 -19.300 -5.784 14.938 1.00 0.00 O ATOM 490 CB LEU A 28 -15.977 -4.318 14.659 1.00 0.00 C ATOM 491 CG LEU A 28 -15.116 -4.281 13.394 1.00 0.00 C ATOM 492 CD1 LEU A 28 -15.957 -4.577 12.151 1.00 0.00 C ATOM 493 CD2 LEU A 28 -14.370 -2.951 13.278 1.00 0.00 C ATOM 0 H LEU A 28 -17.505 -3.051 16.135 1.00 0.00 H new ATOM 0 HA LEU A 28 -17.637 -3.916 13.427 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -15.702 -3.470 15.286 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -15.729 -5.221 15.217 1.00 0.00 H new ATOM 0 HG LEU A 28 -14.364 -5.066 13.469 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -15.322 -4.545 11.266 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -16.404 -5.567 12.241 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -16.746 -3.830 12.059 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -13.766 -2.951 12.371 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -15.089 -2.133 13.235 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -13.723 -2.820 14.145 1.00 0.00 H new ATOM 505 N GLY A 29 -17.397 -6.670 14.096 1.00 0.00 N ATOM 506 CA GLY A 29 -17.896 -8.035 14.109 1.00 0.00 C ATOM 507 C GLY A 29 -16.767 -9.028 14.392 1.00 0.00 C ATOM 508 O GLY A 29 -16.077 -9.001 15.413 1.00 0.00 O ATOM 0 H GLY A 29 -16.445 -6.567 13.746 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -18.672 -8.135 14.868 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -18.357 -8.267 13.149 1.00 0.00 H new ATOM 512 N PRO A 30 -16.570 -9.955 13.434 1.00 0.00 N ATOM 513 CA PRO A 30 -15.626 -11.088 13.615 1.00 0.00 C ATOM 514 C PRO A 30 -14.128 -10.744 13.922 1.00 0.00 C ATOM 515 O PRO A 30 -13.341 -11.639 13.619 1.00 0.00 O ATOM 516 CB PRO A 30 -15.856 -11.872 12.303 1.00 0.00 C ATOM 517 CG PRO A 30 -16.337 -10.838 11.276 1.00 0.00 C ATOM 518 CD PRO A 30 -17.169 -9.847 12.092 1.00 0.00 C ATOM 0 HA PRO A 30 -15.828 -11.648 14.528 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -14.937 -12.355 11.970 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -16.598 -12.659 12.443 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -15.497 -10.344 10.787 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -16.933 -11.305 10.492 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -17.097 -8.834 11.696 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -18.226 -10.113 12.097 1.00 0.00 H new ATOM 526 N ALA A 31 -13.775 -9.587 14.463 1.00 0.00 N ATOM 527 CA ALA A 31 -12.383 -9.286 14.747 1.00 0.00 C ATOM 528 C ALA A 31 -12.307 -8.088 15.694 1.00 0.00 C ATOM 529 O ALA A 31 -11.309 -7.367 15.713 1.00 0.00 O ATOM 530 CB ALA A 31 -11.636 -9.039 13.435 1.00 0.00 C ATOM 0 H ALA A 31 -14.430 -8.846 14.712 1.00 0.00 H new ATOM 0 HA ALA A 31 -11.902 -10.129 15.243 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -10.591 -8.813 13.648 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -11.694 -9.930 12.810 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -12.090 -8.198 12.911 1.00 0.00 H new ATOM 536 N TRP A 32 -13.375 -7.910 16.460 1.00 0.00 N ATOM 537 CA TRP A 32 -13.441 -6.810 17.408 1.00 0.00 C ATOM 538 C TRP A 32 -14.272 -7.271 18.607 1.00 0.00 C ATOM 539 O TRP A 32 -14.202 -8.432 19.007 1.00 0.00 O ATOM 540 CB TRP A 32 -13.995 -5.549 16.745 1.00 0.00 C ATOM 541 CG TRP A 32 -13.284 -4.260 17.167 1.00 0.00 C ATOM 542 CD1 TRP A 32 -13.247 -3.698 18.383 1.00 0.00 C ATOM 543 CD2 TRP A 32 -12.504 -3.393 16.318 1.00 0.00 C ATOM 544 NE1 TRP A 32 -12.504 -2.536 18.380 1.00 0.00 N ATOM 545 CE2 TRP A 32 -12.037 -2.344 17.085 1.00 0.00 C ATOM 546 CE3 TRP A 32 -12.202 -3.489 14.949 1.00 0.00 C ATOM 547 CZ2 TRP A 32 -11.241 -1.314 16.571 1.00 0.00 C ATOM 548 CZ3 TRP A 32 -11.406 -2.452 14.450 1.00 0.00 C ATOM 549 CH2 TRP A 32 -10.928 -1.389 15.209 1.00 0.00 C ATOM 0 H TRP A 32 -14.201 -8.509 16.443 1.00 0.00 H new ATOM 0 HA TRP A 32 -12.445 -6.540 17.758 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -13.919 -5.656 15.663 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -15.055 -5.462 16.983 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -13.737 -4.104 19.256 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -12.329 -1.929 19.181 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -12.557 -4.300 14.330 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -10.887 -0.505 17.192 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -11.145 -2.479 13.402 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -10.318 -0.625 14.750 1.00 0.00 H new