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 39:sc= -2.02! USER MOD Single : A 27 ASN : amide:sc= -0.139 X(o=-0.14,f=-0.59) USER MOD ----------------------------------------------------------------- ATOM 361 N ASP A 21 -12.656 -4.504 6.881 1.00 0.00 N ATOM 362 CA ASP A 21 -12.805 -5.923 6.607 1.00 0.00 C ATOM 363 C ASP A 21 -12.080 -6.726 7.689 1.00 0.00 C ATOM 364 O ASP A 21 -10.895 -6.510 7.937 1.00 0.00 O ATOM 365 CB ASP A 21 -12.191 -6.291 5.255 1.00 0.00 C ATOM 366 CG ASP A 21 -12.595 -7.663 4.712 1.00 0.00 C ATOM 367 OD1 ASP A 21 -13.761 -8.045 4.950 1.00 0.00 O ATOM 368 OD2 ASP A 21 -11.730 -8.298 4.072 1.00 0.00 O ATOM 0 HA ASP A 21 -13.870 -6.153 6.594 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -12.473 -5.531 4.526 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.105 -6.258 5.345 1.00 0.00 H new ATOM 373 N LYS A 22 -12.822 -7.635 8.304 1.00 0.00 N ATOM 374 CA LYS A 22 -12.265 -8.470 9.353 1.00 0.00 C ATOM 375 C LYS A 22 -11.521 -7.590 10.359 1.00 0.00 C ATOM 376 O LYS A 22 -10.642 -8.067 11.076 1.00 0.00 O ATOM 377 CB LYS A 22 -11.402 -9.582 8.752 1.00 0.00 C ATOM 378 CG LYS A 22 -10.161 -9.004 8.070 1.00 0.00 C ATOM 379 CD LYS A 22 -9.129 -10.099 7.791 1.00 0.00 C ATOM 380 CE LYS A 22 -7.736 -9.669 8.256 1.00 0.00 C ATOM 381 NZ LYS A 22 -6.693 -10.278 7.400 1.00 0.00 N ATOM 0 H LYS A 22 -13.805 -7.811 8.095 1.00 0.00 H new ATOM 0 HA LYS A 22 -13.061 -8.976 9.899 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -11.100 -10.277 9.536 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.987 -10.151 8.029 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.447 -8.522 7.135 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.719 -8.235 8.703 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.420 -11.017 8.302 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.108 -10.321 6.724 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.654 -8.583 8.222 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.584 -9.968 9.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.754 -9.976 7.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.762 -11.314 7.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.830 -9.972 6.415 1.00 0.00 H new ATOM 395 N TRP A 23 -11.901 -6.321 10.382 1.00 0.00 N ATOM 396 CA TRP A 23 -11.280 -5.370 11.288 1.00 0.00 C ATOM 397 C TRP A 23 -11.761 -5.686 12.706 1.00 0.00 C ATOM 398 O TRP A 23 -12.506 -6.642 12.914 1.00 0.00 O ATOM 399 CB TRP A 23 -11.579 -3.932 10.861 1.00 0.00 C ATOM 400 CG TRP A 23 -12.322 -3.111 11.916 1.00 0.00 C ATOM 401 CD1 TRP A 23 -13.582 -3.269 12.347 1.00 0.00 C ATOM 402 CD2 TRP A 23 -11.799 -1.992 12.662 1.00 0.00 C ATOM 403 NE1 TRP A 23 -13.907 -2.336 13.311 1.00 0.00 N ATOM 404 CE2 TRP A 23 -12.788 -1.536 13.509 1.00 0.00 C ATOM 405 CE3 TRP A 23 -10.531 -1.384 12.622 1.00 0.00 C ATOM 406 CZ2 TRP A 23 -12.613 -0.452 14.379 1.00 0.00 C ATOM 407 CZ3 TRP A 23 -10.373 -0.304 13.497 1.00 0.00 C ATOM 408 CH2 TRP A 23 -11.359 0.167 14.356 1.00 0.00 C ATOM 0 H TRP A 23 -12.631 -5.929 9.788 1.00 0.00 H new ATOM 0 HA TRP A 23 -10.194 -5.462 11.260 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -10.640 -3.432 10.622 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -12.172 -3.951 9.947 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -14.257 -4.030 11.985 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -14.803 -2.250 13.790 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.742 -1.724 11.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.403 -0.113 15.032 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.417 0.199 13.506 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -11.158 1.008 15.003 1.00 0.00 H new ATOM 419 N CYS A 24 -11.316 -4.862 13.644 1.00 0.00 N ATOM 420 CA CYS A 24 -11.692 -5.041 15.036 1.00 0.00 C ATOM 421 C CYS A 24 -11.051 -6.334 15.544 1.00 0.00 C ATOM 422 O CYS A 24 -11.546 -7.426 15.271 1.00 0.00 O ATOM 423 CB CYS A 24 -13.212 -5.049 15.215 1.00 0.00 C ATOM 424 SG CYS A 24 -13.816 -6.088 16.594 1.00 0.00 S ATOM 0 H CYS A 24 -10.699 -4.069 13.467 1.00 0.00 H new ATOM 0 HA CYS A 24 -11.327 -4.200 15.625 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -13.550 -4.025 15.375 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -13.671 -5.396 14.289 1.00 0.00 H new ATOM 0 HG CYS A 24 -13.011 -5.974 17.608 1.00 0.00 H new ATOM 429 N ARG A 25 -9.958 -6.167 16.276 1.00 0.00 N ATOM 430 CA ARG A 25 -9.244 -7.307 16.824 1.00 0.00 C ATOM 431 C ARG A 25 -9.608 -7.502 18.297 1.00 0.00 C ATOM 432 O ARG A 25 -9.388 -8.575 18.858 1.00 0.00 O ATOM 433 CB ARG A 25 -7.730 -7.120 16.701 1.00 0.00 C ATOM 434 CG ARG A 25 -7.042 -8.439 16.348 1.00 0.00 C ATOM 435 CD ARG A 25 -6.191 -8.293 15.083 1.00 0.00 C ATOM 436 NE ARG A 25 -5.921 -9.625 14.498 1.00 0.00 N ATOM 437 CZ ARG A 25 -5.119 -9.834 13.445 1.00 0.00 C ATOM 438 NH1 ARG A 25 -4.505 -8.799 12.855 1.00 0.00 N ATOM 439 NH2 ARG A 25 -4.932 -11.078 12.982 1.00 0.00 N ATOM 0 H ARG A 25 -9.550 -5.260 16.502 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.537 -8.188 16.253 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -7.513 -6.376 15.935 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.330 -6.737 17.640 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.413 -8.759 17.179 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.792 -9.216 16.198 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.709 -7.666 14.357 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.252 -7.795 15.322 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.373 -10.435 14.923 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.648 -7.853 13.208 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.894 -8.958 12.053 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.400 -11.865 13.431 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.322 -11.237 12.180 1.00 0.00 H new ATOM 453 N LEU A 26 -10.160 -6.449 18.882 1.00 0.00 N ATOM 454 CA LEU A 26 -10.558 -6.491 20.279 1.00 0.00 C ATOM 455 C LEU A 26 -12.085 -6.496 20.370 1.00 0.00 C ATOM 456 O LEU A 26 -12.769 -6.683 19.366 1.00 0.00 O ATOM 457 CB LEU A 26 -9.899 -5.351 21.058 1.00 0.00 C ATOM 458 CG LEU A 26 -8.369 -5.332 21.052 1.00 0.00 C ATOM 459 CD1 LEU A 26 -7.802 -6.753 21.065 1.00 0.00 C ATOM 460 CD2 LEU A 26 -7.836 -4.511 19.876 1.00 0.00 C ATOM 0 H LEU A 26 -10.341 -5.561 18.414 1.00 0.00 H new ATOM 0 HA LEU A 26 -10.208 -7.411 20.748 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -10.256 -4.405 20.651 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.238 -5.401 22.093 1.00 0.00 H new ATOM 0 HG LEU A 26 -8.030 -4.843 21.965 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.713 -6.710 21.060 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -8.141 -7.272 21.962 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.148 -7.291 20.182 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.746 -4.513 19.895 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.184 -4.948 18.940 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.198 -3.486 19.954 1.00 0.00 H new ATOM 472 N ASN A 27 -12.574 -6.291 21.584 1.00 0.00 N ATOM 473 CA ASN A 27 -14.008 -6.269 21.820 1.00 0.00 C ATOM 474 C ASN A 27 -14.587 -4.957 21.291 1.00 0.00 C ATOM 475 O ASN A 27 -14.219 -3.879 21.757 1.00 0.00 O ATOM 476 CB ASN A 27 -14.321 -6.357 23.315 1.00 0.00 C ATOM 477 CG ASN A 27 -15.145 -7.606 23.630 1.00 0.00 C ATOM 478 OD1 ASN A 27 -15.987 -8.037 22.860 1.00 0.00 O ATOM 479 ND2 ASN A 27 -14.856 -8.163 24.803 1.00 0.00 N ATOM 0 H ASN A 27 -12.003 -6.139 22.415 1.00 0.00 H new ATOM 0 HA ASN A 27 -14.448 -7.126 21.309 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -13.392 -6.377 23.884 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -14.868 -5.468 23.629 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -15.351 -9.002 25.105 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -14.139 -7.751 25.400 1.00 0.00 H new ATOM 486 N LEU A 28 -15.485 -5.090 20.325 1.00 0.00 N ATOM 487 CA LEU A 28 -16.119 -3.927 19.728 1.00 0.00 C ATOM 488 C LEU A 28 -17.371 -3.566 20.531 1.00 0.00 C ATOM 489 O LEU A 28 -17.539 -4.018 21.662 1.00 0.00 O ATOM 490 CB LEU A 28 -16.390 -4.169 18.242 1.00 0.00 C ATOM 491 CG LEU A 28 -16.141 -2.979 17.312 1.00 0.00 C ATOM 492 CD1 LEU A 28 -14.646 -2.687 17.183 1.00 0.00 C ATOM 493 CD2 LEU A 28 -16.801 -3.201 15.949 1.00 0.00 C ATOM 0 H LEU A 28 -15.788 -5.985 19.941 1.00 0.00 H new ATOM 0 HA LEU A 28 -15.453 -3.065 19.771 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -15.768 -5.000 17.910 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -17.428 -4.482 18.129 1.00 0.00 H new ATOM 0 HG LEU A 28 -16.604 -2.097 17.755 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -14.497 -1.837 16.517 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -14.235 -2.454 18.165 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -14.138 -3.561 16.775 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -16.609 -2.341 15.307 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -16.389 -4.098 15.487 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -17.876 -3.322 16.081 1.00 0.00 H new ATOM 505 N GLY A 29 -18.216 -2.753 19.913 1.00 0.00 N ATOM 506 CA GLY A 29 -19.447 -2.325 20.556 1.00 0.00 C ATOM 507 C GLY A 29 -20.430 -1.754 19.533 1.00 0.00 C ATOM 508 O GLY A 29 -21.141 -2.452 18.809 1.00 0.00 O ATOM 0 H GLY A 29 -18.072 -2.380 18.975 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -19.904 -3.169 21.073 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -19.224 -1.571 21.311 1.00 0.00 H new ATOM 512 N PRO A 30 -20.469 -0.408 19.472 1.00 0.00 N ATOM 513 CA PRO A 30 -21.477 0.314 18.650 1.00 0.00 C ATOM 514 C PRO A 30 -21.533 -0.011 17.119 1.00 0.00 C ATOM 515 O PRO A 30 -21.299 0.958 16.397 1.00 0.00 O ATOM 516 CB PRO A 30 -21.131 1.781 18.991 1.00 0.00 C ATOM 517 CG PRO A 30 -19.646 1.783 19.380 1.00 0.00 C ATOM 518 CD PRO A 30 -19.433 0.442 20.084 1.00 0.00 C ATOM 0 HA PRO A 30 -22.496 0.012 18.891 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -21.312 2.434 18.137 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -21.750 2.148 19.810 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -19.006 1.877 18.503 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -19.409 2.619 20.038 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -18.431 0.048 19.912 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -19.562 0.525 21.163 1.00 0.00 H new ATOM 526 N ALA A 31 -21.814 -1.227 16.675 1.00 0.00 N ATOM 527 CA ALA A 31 -21.869 -1.510 15.250 1.00 0.00 C ATOM 528 C ALA A 31 -21.594 -2.997 15.019 1.00 0.00 C ATOM 529 O ALA A 31 -21.955 -3.544 13.978 1.00 0.00 O ATOM 530 CB ALA A 31 -20.873 -0.611 14.513 1.00 0.00 C ATOM 0 H ALA A 31 -22.006 -2.028 17.277 1.00 0.00 H new ATOM 0 HA ALA A 31 -22.861 -1.293 14.853 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.914 -0.823 13.444 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -21.129 0.434 14.686 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -19.866 -0.804 14.883 1.00 0.00 H new ATOM 536 N TRP A 32 -20.956 -3.608 16.006 1.00 0.00 N ATOM 537 CA TRP A 32 -20.628 -5.022 15.923 1.00 0.00 C ATOM 538 C TRP A 32 -20.974 -5.667 17.266 1.00 0.00 C ATOM 539 O TRP A 32 -21.915 -5.246 17.937 1.00 0.00 O ATOM 540 CB TRP A 32 -19.165 -5.222 15.522 1.00 0.00 C ATOM 541 CG TRP A 32 -18.946 -6.351 14.513 1.00 0.00 C ATOM 542 CD1 TRP A 32 -18.617 -7.626 14.760 1.00 0.00 C ATOM 543 CD2 TRP A 32 -19.054 -6.255 13.077 1.00 0.00 C ATOM 544 NE1 TRP A 32 -18.505 -8.355 13.594 1.00 0.00 N ATOM 545 CE2 TRP A 32 -18.780 -7.495 12.538 1.00 0.00 C ATOM 546 CE3 TRP A 32 -19.373 -5.155 12.261 1.00 0.00 C ATOM 547 CZ2 TRP A 32 -18.796 -7.754 11.162 1.00 0.00 C ATOM 548 CZ3 TRP A 32 -19.385 -5.430 10.888 1.00 0.00 C ATOM 549 CH2 TRP A 32 -19.112 -6.673 10.329 1.00 0.00 C ATOM 0 H TRP A 32 -20.657 -3.151 16.867 1.00 0.00 H new ATOM 0 HA TRP A 32 -21.213 -5.509 15.143 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -18.784 -4.292 15.100 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -18.579 -5.429 16.417 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -18.459 -8.032 15.748 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -18.265 -9.344 13.521 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -19.591 -4.176 12.661 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -18.577 -8.734 10.765 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -19.623 -4.619 10.216 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -19.143 -6.805 9.258 1.00 0.00 H new