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 38:sc= -0.0488 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 361 N ASP A 21 -11.281 2.319 -1.582 1.00 0.00 N ATOM 362 CA ASP A 21 -10.168 3.152 -2.007 1.00 0.00 C ATOM 363 C ASP A 21 -9.878 2.892 -3.486 1.00 0.00 C ATOM 364 O ASP A 21 -9.466 1.795 -3.858 1.00 0.00 O ATOM 365 CB ASP A 21 -8.903 2.826 -1.212 1.00 0.00 C ATOM 366 CG ASP A 21 -8.301 4.004 -0.444 1.00 0.00 C ATOM 367 OD1 ASP A 21 -9.033 5.001 -0.268 1.00 0.00 O ATOM 368 OD2 ASP A 21 -7.121 3.881 -0.049 1.00 0.00 O ATOM 0 HA ASP A 21 -10.442 4.194 -1.838 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -9.132 2.029 -0.504 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -8.151 2.437 -1.898 1.00 0.00 H new ATOM 373 N LYS A 22 -10.106 3.920 -4.290 1.00 0.00 N ATOM 374 CA LYS A 22 -9.874 3.817 -5.722 1.00 0.00 C ATOM 375 C LYS A 22 -10.900 2.861 -6.332 1.00 0.00 C ATOM 376 O LYS A 22 -10.802 2.508 -7.506 1.00 0.00 O ATOM 377 CB LYS A 22 -8.422 3.421 -6.001 1.00 0.00 C ATOM 378 CG LYS A 22 -7.916 4.070 -7.291 1.00 0.00 C ATOM 379 CD LYS A 22 -7.775 3.033 -8.407 1.00 0.00 C ATOM 380 CE LYS A 22 -6.940 3.584 -9.565 1.00 0.00 C ATOM 381 NZ LYS A 22 -5.532 3.143 -9.444 1.00 0.00 N ATOM 0 H LYS A 22 -10.449 4.828 -3.978 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.015 4.785 -6.203 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.791 3.724 -5.165 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.346 2.337 -6.081 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.606 4.854 -7.603 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.953 4.547 -7.109 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.307 2.131 -8.013 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.762 2.747 -8.770 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.354 3.243 -10.514 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.987 4.673 -9.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.979 3.525 -10.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.136 3.489 -8.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.491 2.104 -9.462 1.00 0.00 H new ATOM 395 N TRP A 23 -11.862 2.472 -5.508 1.00 0.00 N ATOM 396 CA TRP A 23 -12.906 1.564 -5.953 1.00 0.00 C ATOM 397 C TRP A 23 -13.772 2.303 -6.976 1.00 0.00 C ATOM 398 O TRP A 23 -13.475 3.442 -7.336 1.00 0.00 O ATOM 399 CB TRP A 23 -13.709 1.028 -4.767 1.00 0.00 C ATOM 400 CG TRP A 23 -15.188 1.422 -4.787 1.00 0.00 C ATOM 401 CD1 TRP A 23 -15.718 2.647 -4.670 1.00 0.00 C ATOM 402 CD2 TRP A 23 -16.313 0.530 -4.941 1.00 0.00 C ATOM 403 NE1 TRP A 23 -17.096 2.611 -4.736 1.00 0.00 N ATOM 404 CE2 TRP A 23 -17.469 1.283 -4.906 1.00 0.00 C ATOM 405 CE3 TRP A 23 -16.351 -0.866 -5.104 1.00 0.00 C ATOM 406 CZ2 TRP A 23 -18.749 0.729 -5.028 1.00 0.00 C ATOM 407 CZ3 TRP A 23 -17.638 -1.405 -5.224 1.00 0.00 C ATOM 408 CH2 TRP A 23 -18.811 -0.661 -5.191 1.00 0.00 C ATOM 0 H TRP A 23 -11.941 2.769 -4.535 1.00 0.00 H new ATOM 0 HA TRP A 23 -12.474 0.686 -6.432 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -13.633 -0.059 -4.752 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -13.259 1.391 -3.843 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -15.139 3.550 -4.540 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -17.725 3.412 -4.672 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -15.459 -1.474 -5.134 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -19.639 1.340 -4.998 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -17.725 -2.474 -5.351 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -19.767 -1.153 -5.291 1.00 0.00 H new ATOM 419 N CYS A 24 -14.823 1.627 -7.414 1.00 0.00 N ATOM 420 CA CYS A 24 -15.732 2.205 -8.387 1.00 0.00 C ATOM 421 C CYS A 24 -14.989 2.341 -9.718 1.00 0.00 C ATOM 422 O CYS A 24 -14.273 3.317 -9.936 1.00 0.00 O ATOM 423 CB CYS A 24 -16.296 3.545 -7.908 1.00 0.00 C ATOM 424 SG CYS A 24 -16.633 4.755 -9.239 1.00 0.00 S ATOM 0 H CYS A 24 -15.065 0.683 -7.112 1.00 0.00 H new ATOM 0 HA CYS A 24 -16.593 1.549 -8.518 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -17.221 3.360 -7.362 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -15.593 3.988 -7.203 1.00 0.00 H new ATOM 0 HG CYS A 24 -17.106 4.135 -10.279 1.00 0.00 H new ATOM 429 N ARG A 25 -15.185 1.348 -10.572 1.00 0.00 N ATOM 430 CA ARG A 25 -14.543 1.345 -11.875 1.00 0.00 C ATOM 431 C ARG A 25 -15.439 2.027 -12.911 1.00 0.00 C ATOM 432 O ARG A 25 -14.961 2.471 -13.954 1.00 0.00 O ATOM 433 CB ARG A 25 -14.239 -0.082 -12.336 1.00 0.00 C ATOM 434 CG ARG A 25 -12.920 -0.141 -13.108 1.00 0.00 C ATOM 435 CD ARG A 25 -13.107 -0.830 -14.462 1.00 0.00 C ATOM 436 NE ARG A 25 -12.075 -0.360 -15.415 1.00 0.00 N ATOM 437 CZ ARG A 25 -11.973 -0.787 -16.681 1.00 0.00 C ATOM 438 NH1 ARG A 25 -12.838 -1.695 -17.153 1.00 0.00 N ATOM 439 NH2 ARG A 25 -11.006 -0.306 -17.474 1.00 0.00 N ATOM 0 H ARG A 25 -15.779 0.540 -10.387 1.00 0.00 H new ATOM 0 HA ARG A 25 -13.605 1.893 -11.783 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -14.188 -0.744 -11.471 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -15.050 -0.444 -12.967 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.538 0.868 -13.259 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -12.175 -0.679 -12.522 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -13.038 -1.911 -14.342 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -14.101 -0.616 -14.854 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.400 0.331 -15.087 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -13.574 -2.061 -16.549 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.761 -2.020 -18.117 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.348 0.385 -17.114 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.928 -0.631 -18.438 1.00 0.00 H new ATOM 453 N LEU A 26 -16.722 2.090 -12.587 1.00 0.00 N ATOM 454 CA LEU A 26 -17.688 2.712 -13.476 1.00 0.00 C ATOM 455 C LEU A 26 -18.260 3.962 -12.806 1.00 0.00 C ATOM 456 O LEU A 26 -17.754 4.406 -11.776 1.00 0.00 O ATOM 457 CB LEU A 26 -18.754 1.700 -13.900 1.00 0.00 C ATOM 458 CG LEU A 26 -18.248 0.474 -14.664 1.00 0.00 C ATOM 459 CD1 LEU A 26 -19.130 -0.746 -14.390 1.00 0.00 C ATOM 460 CD2 LEU A 26 -18.131 0.771 -16.161 1.00 0.00 C ATOM 0 H LEU A 26 -17.115 1.721 -11.721 1.00 0.00 H new ATOM 0 HA LEU A 26 -17.204 3.037 -14.397 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -19.277 1.357 -13.007 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -19.488 2.214 -14.521 1.00 0.00 H new ATOM 0 HG LEU A 26 -17.248 0.236 -14.303 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -18.748 -1.603 -14.945 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -19.119 -0.970 -13.323 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -20.152 -0.535 -14.706 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -17.769 -0.116 -16.681 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -19.109 1.049 -16.554 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -17.431 1.592 -16.315 1.00 0.00 H new ATOM 472 N ASN A 27 -19.308 4.496 -13.417 1.00 0.00 N ATOM 473 CA ASN A 27 -19.955 5.687 -12.893 1.00 0.00 C ATOM 474 C ASN A 27 -20.752 5.318 -11.640 1.00 0.00 C ATOM 475 O ASN A 27 -21.632 4.460 -11.689 1.00 0.00 O ATOM 476 CB ASN A 27 -20.927 6.281 -13.914 1.00 0.00 C ATOM 477 CG ASN A 27 -20.487 7.684 -14.336 1.00 0.00 C ATOM 478 OD1 ASN A 27 -20.776 8.676 -13.687 1.00 0.00 O ATOM 479 ND2 ASN A 27 -19.774 7.713 -15.459 1.00 0.00 N ATOM 0 H ASN A 27 -19.725 4.125 -14.271 1.00 0.00 H new ATOM 0 HA ASN A 27 -19.181 6.419 -12.665 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -20.981 5.634 -14.790 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -21.929 6.323 -13.486 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -19.434 8.603 -15.825 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -19.567 6.846 -15.954 1.00 0.00 H new ATOM 486 N LEU A 28 -20.417 5.987 -10.546 1.00 0.00 N ATOM 487 CA LEU A 28 -21.091 5.741 -9.283 1.00 0.00 C ATOM 488 C LEU A 28 -22.393 6.543 -9.239 1.00 0.00 C ATOM 489 O LEU A 28 -22.864 7.026 -10.269 1.00 0.00 O ATOM 490 CB LEU A 28 -20.152 6.030 -8.109 1.00 0.00 C ATOM 491 CG LEU A 28 -20.233 5.058 -6.931 1.00 0.00 C ATOM 492 CD1 LEU A 28 -19.631 3.700 -7.297 1.00 0.00 C ATOM 493 CD2 LEU A 28 -19.581 5.656 -5.682 1.00 0.00 C ATOM 0 H LEU A 28 -19.688 6.699 -10.509 1.00 0.00 H new ATOM 0 HA LEU A 28 -21.361 4.689 -9.195 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -19.128 6.034 -8.481 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -20.361 7.034 -7.741 1.00 0.00 H new ATOM 0 HG LEU A 28 -21.285 4.891 -6.698 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -19.702 3.028 -6.442 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -20.178 3.275 -8.139 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -18.584 3.828 -7.572 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -19.652 4.945 -4.859 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -18.532 5.871 -5.887 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -20.094 6.578 -5.410 1.00 0.00 H new ATOM 505 N GLY A 29 -22.939 6.661 -8.038 1.00 0.00 N ATOM 506 CA GLY A 29 -24.178 7.395 -7.848 1.00 0.00 C ATOM 507 C GLY A 29 -24.257 7.980 -6.436 1.00 0.00 C ATOM 508 O GLY A 29 -23.629 8.977 -6.076 1.00 0.00 O ATOM 0 H GLY A 29 -22.546 6.260 -7.186 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -24.246 8.198 -8.582 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -25.027 6.733 -8.020 1.00 0.00 H new ATOM 512 N PRO A 30 -25.076 7.321 -5.592 1.00 0.00 N ATOM 513 CA PRO A 30 -25.393 7.842 -4.236 1.00 0.00 C ATOM 514 C PRO A 30 -24.194 8.128 -3.269 1.00 0.00 C ATOM 515 O PRO A 30 -24.238 7.487 -2.220 1.00 0.00 O ATOM 516 CB PRO A 30 -26.385 6.766 -3.738 1.00 0.00 C ATOM 517 CG PRO A 30 -26.030 5.482 -4.500 1.00 0.00 C ATOM 518 CD PRO A 30 -25.582 5.968 -5.880 1.00 0.00 C ATOM 0 HA PRO A 30 -25.789 8.857 -4.268 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -26.294 6.619 -2.662 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -27.415 7.064 -3.933 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -25.237 4.928 -3.997 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -26.888 4.814 -4.574 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -24.809 5.327 -6.305 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -26.407 5.986 -6.592 1.00 0.00 H new ATOM 526 N ALA A 31 -23.239 8.992 -3.581 1.00 0.00 N ATOM 527 CA ALA A 31 -22.137 9.250 -2.669 1.00 0.00 C ATOM 528 C ALA A 31 -20.922 9.727 -3.467 1.00 0.00 C ATOM 529 O ALA A 31 -20.011 10.340 -2.911 1.00 0.00 O ATOM 530 CB ALA A 31 -21.841 7.990 -1.854 1.00 0.00 C ATOM 0 H ALA A 31 -23.205 9.522 -4.452 1.00 0.00 H new ATOM 0 HA ALA A 31 -22.400 10.039 -1.964 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -21.015 8.185 -1.171 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -22.726 7.710 -1.283 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -21.571 7.176 -2.527 1.00 0.00 H new ATOM 536 N TRP A 32 -20.946 9.428 -4.757 1.00 0.00 N ATOM 537 CA TRP A 32 -19.858 9.818 -5.637 1.00 0.00 C ATOM 538 C TRP A 32 -20.466 10.303 -6.955 1.00 0.00 C ATOM 539 O TRP A 32 -21.553 10.877 -6.967 1.00 0.00 O ATOM 540 CB TRP A 32 -18.864 8.670 -5.823 1.00 0.00 C ATOM 541 CG TRP A 32 -17.398 9.098 -5.755 1.00 0.00 C ATOM 542 CD1 TRP A 32 -16.681 9.740 -6.689 1.00 0.00 C ATOM 543 CD2 TRP A 32 -16.491 8.890 -4.652 1.00 0.00 C ATOM 544 NE1 TRP A 32 -15.385 9.958 -6.269 1.00 0.00 N ATOM 545 CE2 TRP A 32 -15.265 9.425 -4.991 1.00 0.00 C ATOM 546 CE3 TRP A 32 -16.700 8.269 -3.407 1.00 0.00 C ATOM 547 CZ2 TRP A 32 -14.153 9.393 -4.141 1.00 0.00 C ATOM 548 CZ3 TRP A 32 -15.579 8.245 -2.570 1.00 0.00 C ATOM 549 CH2 TRP A 32 -14.338 8.779 -2.896 1.00 0.00 C ATOM 0 H TRP A 32 -21.703 8.920 -5.215 1.00 0.00 H new ATOM 0 HA TRP A 32 -19.282 10.633 -5.199 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -19.048 7.917 -5.057 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -19.049 8.196 -6.787 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -17.069 10.048 -7.649 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -14.649 10.425 -6.799 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -17.651 7.844 -3.120 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -13.204 9.819 -4.430 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -15.686 7.778 -1.602 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -13.520 8.721 -2.193 1.00 0.00 H new