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 69:sc= -0.985! USER MOD Single : A 27 ASN : amide:sc= -0.0107 X(o=-0.011,f=0) USER MOD ----------------------------------------------------------------- ATOM 361 N ASP A 21 -15.446 -3.278 3.120 1.00 0.00 N ATOM 362 CA ASP A 21 -15.596 -4.637 3.611 1.00 0.00 C ATOM 363 C ASP A 21 -15.886 -4.604 5.113 1.00 0.00 C ATOM 364 O ASP A 21 -14.987 -4.364 5.917 1.00 0.00 O ATOM 365 CB ASP A 21 -14.314 -5.445 3.395 1.00 0.00 C ATOM 366 CG ASP A 21 -14.092 -5.935 1.962 1.00 0.00 C ATOM 367 OD1 ASP A 21 -15.037 -5.782 1.158 1.00 0.00 O ATOM 368 OD2 ASP A 21 -12.983 -6.449 1.704 1.00 0.00 O ATOM 0 HA ASP A 21 -16.414 -5.105 3.064 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -13.462 -4.832 3.689 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -14.330 -6.309 4.060 1.00 0.00 H new ATOM 373 N LYS A 22 -17.145 -4.848 5.445 1.00 0.00 N ATOM 374 CA LYS A 22 -17.564 -4.849 6.836 1.00 0.00 C ATOM 375 C LYS A 22 -17.277 -3.478 7.452 1.00 0.00 C ATOM 376 O LYS A 22 -17.013 -3.375 8.649 1.00 0.00 O ATOM 377 CB LYS A 22 -16.916 -6.011 7.592 1.00 0.00 C ATOM 378 CG LYS A 22 -16.958 -7.295 6.762 1.00 0.00 C ATOM 379 CD LYS A 22 -16.042 -8.365 7.360 1.00 0.00 C ATOM 380 CE LYS A 22 -16.848 -9.578 7.830 1.00 0.00 C ATOM 381 NZ LYS A 22 -16.010 -10.797 7.808 1.00 0.00 N ATOM 0 H LYS A 22 -17.888 -5.046 4.775 1.00 0.00 H new ATOM 0 HA LYS A 22 -18.639 -5.013 6.909 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -15.882 -5.762 7.832 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -17.434 -6.168 8.538 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -17.980 -7.670 6.717 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -16.652 -7.080 5.738 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -15.308 -8.677 6.617 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -15.487 -7.946 8.199 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -17.222 -9.405 8.839 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -17.717 -9.716 7.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -16.572 -11.611 8.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -15.674 -10.970 6.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -15.194 -10.669 8.440 1.00 0.00 H new ATOM 395 N TRP A 23 -17.337 -2.460 6.606 1.00 0.00 N ATOM 396 CA TRP A 23 -17.086 -1.100 7.052 1.00 0.00 C ATOM 397 C TRP A 23 -18.308 -0.629 7.844 1.00 0.00 C ATOM 398 O TRP A 23 -19.243 -1.398 8.064 1.00 0.00 O ATOM 399 CB TRP A 23 -16.751 -0.189 5.871 1.00 0.00 C ATOM 400 CG TRP A 23 -17.799 0.892 5.601 1.00 0.00 C ATOM 401 CD1 TRP A 23 -18.962 0.769 4.948 1.00 0.00 C ATOM 402 CD2 TRP A 23 -17.732 2.275 6.010 1.00 0.00 C ATOM 403 NE1 TRP A 23 -19.647 1.967 4.904 1.00 0.00 N ATOM 404 CE2 TRP A 23 -18.875 2.912 5.571 1.00 0.00 C ATOM 405 CE3 TRP A 23 -16.739 2.966 6.726 1.00 0.00 C ATOM 406 CZ2 TRP A 23 -19.133 4.269 5.799 1.00 0.00 C ATOM 407 CZ3 TRP A 23 -17.011 4.322 6.946 1.00 0.00 C ATOM 408 CH2 TRP A 23 -18.157 4.977 6.511 1.00 0.00 C ATOM 0 H TRP A 23 -17.556 -2.550 5.614 1.00 0.00 H new ATOM 0 HA TRP A 23 -16.213 -1.063 7.704 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -15.790 0.290 6.056 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -16.635 -0.800 4.976 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -19.319 -0.152 4.511 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -20.553 2.129 4.463 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -15.837 2.488 7.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -20.036 4.744 5.445 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -16.279 4.899 7.492 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -18.294 6.027 6.721 1.00 0.00 H new ATOM 419 N CYS A 24 -18.261 0.631 8.249 1.00 0.00 N ATOM 420 CA CYS A 24 -19.351 1.214 9.011 1.00 0.00 C ATOM 421 C CYS A 24 -18.871 2.542 9.600 1.00 0.00 C ATOM 422 O CYS A 24 -17.805 2.604 10.211 1.00 0.00 O ATOM 423 CB CYS A 24 -19.858 0.259 10.093 1.00 0.00 C ATOM 424 SG CYS A 24 -21.354 -0.694 9.638 1.00 0.00 S ATOM 0 H CYS A 24 -17.484 1.265 8.063 1.00 0.00 H new ATOM 0 HA CYS A 24 -20.201 1.397 8.353 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -19.061 -0.441 10.342 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -20.071 0.834 10.994 1.00 0.00 H new ATOM 0 HG CYS A 24 -21.054 -1.558 8.714 1.00 0.00 H new ATOM 429 N ARG A 25 -19.681 3.571 9.395 1.00 0.00 N ATOM 430 CA ARG A 25 -19.352 4.893 9.898 1.00 0.00 C ATOM 431 C ARG A 25 -18.915 4.811 11.362 1.00 0.00 C ATOM 432 O ARG A 25 -18.268 5.723 11.873 1.00 0.00 O ATOM 433 CB ARG A 25 -20.548 5.840 9.781 1.00 0.00 C ATOM 434 CG ARG A 25 -20.087 7.277 9.528 1.00 0.00 C ATOM 435 CD ARG A 25 -21.047 8.001 8.582 1.00 0.00 C ATOM 436 NE ARG A 25 -22.037 8.777 9.363 1.00 0.00 N ATOM 437 CZ ARG A 25 -23.028 9.496 8.817 1.00 0.00 C ATOM 438 NH1 ARG A 25 -23.167 9.543 7.485 1.00 0.00 N ATOM 439 NH2 ARG A 25 -23.879 10.168 9.604 1.00 0.00 N ATOM 0 H ARG A 25 -20.564 3.515 8.887 1.00 0.00 H new ATOM 0 HA ARG A 25 -18.534 5.284 9.293 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -21.196 5.514 8.968 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -21.139 5.800 10.696 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -20.027 7.816 10.474 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -19.084 7.271 9.100 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -20.489 8.666 7.923 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -21.559 7.278 7.946 1.00 0.00 H new ATOM 0 HE ARG A 25 -21.960 8.764 10.380 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -22.519 9.032 6.886 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -23.921 10.090 7.070 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -23.773 10.132 10.618 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -24.633 10.715 9.189 1.00 0.00 H new ATOM 453 N LEU A 26 -19.288 3.709 11.996 1.00 0.00 N ATOM 454 CA LEU A 26 -18.944 3.495 13.392 1.00 0.00 C ATOM 455 C LEU A 26 -17.762 2.527 13.478 1.00 0.00 C ATOM 456 O LEU A 26 -17.120 2.234 12.471 1.00 0.00 O ATOM 457 CB LEU A 26 -20.171 3.041 14.183 1.00 0.00 C ATOM 458 CG LEU A 26 -21.377 3.982 14.151 1.00 0.00 C ATOM 459 CD1 LEU A 26 -22.245 3.719 12.919 1.00 0.00 C ATOM 460 CD2 LEU A 26 -22.181 3.888 15.449 1.00 0.00 C ATOM 0 H LEU A 26 -19.825 2.954 11.569 1.00 0.00 H new ATOM 0 HA LEU A 26 -18.625 4.429 13.854 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -20.484 2.069 13.803 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -19.875 2.897 15.222 1.00 0.00 H new ATOM 0 HG LEU A 26 -21.009 5.005 14.074 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -23.095 4.401 12.921 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -21.654 3.878 12.017 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -22.605 2.690 12.940 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -23.032 4.567 15.400 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -22.538 2.867 15.582 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -21.546 4.163 16.291 1.00 0.00 H new ATOM 472 N ASN A 27 -17.512 2.058 14.692 1.00 0.00 N ATOM 473 CA ASN A 27 -16.418 1.129 14.923 1.00 0.00 C ATOM 474 C ASN A 27 -16.949 -0.305 14.853 1.00 0.00 C ATOM 475 O ASN A 27 -17.825 -0.685 15.630 1.00 0.00 O ATOM 476 CB ASN A 27 -15.802 1.337 16.308 1.00 0.00 C ATOM 477 CG ASN A 27 -14.274 1.349 16.232 1.00 0.00 C ATOM 478 OD1 ASN A 27 -13.596 0.453 16.708 1.00 0.00 O ATOM 479 ND2 ASN A 27 -13.772 2.411 15.609 1.00 0.00 N ATOM 0 H ASN A 27 -18.047 2.303 15.525 1.00 0.00 H new ATOM 0 HA ASN A 27 -15.659 1.305 14.160 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -16.156 2.278 16.730 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -16.130 0.543 16.979 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -12.762 2.512 15.506 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -14.397 3.125 15.234 1.00 0.00 H new ATOM 486 N LEU A 28 -16.399 -1.061 13.916 1.00 0.00 N ATOM 487 CA LEU A 28 -16.806 -2.444 13.734 1.00 0.00 C ATOM 488 C LEU A 28 -15.971 -3.342 14.649 1.00 0.00 C ATOM 489 O LEU A 28 -15.312 -2.856 15.567 1.00 0.00 O ATOM 490 CB LEU A 28 -16.733 -2.834 12.257 1.00 0.00 C ATOM 491 CG LEU A 28 -17.956 -3.562 11.694 1.00 0.00 C ATOM 492 CD1 LEU A 28 -18.608 -2.751 10.572 1.00 0.00 C ATOM 493 CD2 LEU A 28 -17.593 -4.977 11.242 1.00 0.00 C ATOM 0 H LEU A 28 -15.674 -0.742 13.273 1.00 0.00 H new ATOM 0 HA LEU A 28 -17.849 -2.575 14.023 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -16.571 -1.930 11.670 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -15.859 -3.468 12.112 1.00 0.00 H new ATOM 0 HG LEU A 28 -18.693 -3.659 12.492 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -19.474 -3.290 10.189 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -18.925 -1.783 10.960 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -17.889 -2.601 9.766 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -18.480 -5.471 10.846 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -16.829 -4.926 10.466 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -17.210 -5.543 12.091 1.00 0.00 H new ATOM 505 N GLY A 29 -16.025 -4.635 14.367 1.00 0.00 N ATOM 506 CA GLY A 29 -15.282 -5.604 15.153 1.00 0.00 C ATOM 507 C GLY A 29 -16.148 -6.180 16.276 1.00 0.00 C ATOM 508 O GLY A 29 -17.249 -6.699 16.086 1.00 0.00 O ATOM 0 H GLY A 29 -16.572 -5.034 13.604 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -14.934 -6.410 14.508 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -14.397 -5.131 15.578 1.00 0.00 H new ATOM 512 N PRO A 30 -15.619 -6.081 17.512 1.00 0.00 N ATOM 513 CA PRO A 30 -16.249 -6.728 18.692 1.00 0.00 C ATOM 514 C PRO A 30 -17.777 -6.472 18.930 1.00 0.00 C ATOM 515 O PRO A 30 -18.025 -5.914 19.998 1.00 0.00 O ATOM 516 CB PRO A 30 -15.323 -6.229 19.824 1.00 0.00 C ATOM 517 CG PRO A 30 -14.733 -4.901 19.330 1.00 0.00 C ATOM 518 CD PRO A 30 -14.572 -5.092 17.821 1.00 0.00 C ATOM 0 HA PRO A 30 -16.306 -7.811 18.586 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -15.880 -6.088 20.751 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -14.535 -6.953 20.032 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -15.394 -4.064 19.556 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -13.776 -4.689 19.808 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -14.720 -4.160 17.276 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -13.579 -5.458 17.562 1.00 0.00 H new ATOM 526 N ALA A 31 -18.692 -6.841 18.045 1.00 0.00 N ATOM 527 CA ALA A 31 -20.105 -6.602 18.285 1.00 0.00 C ATOM 528 C ALA A 31 -20.826 -6.445 16.946 1.00 0.00 C ATOM 529 O ALA A 31 -22.054 -6.396 16.900 1.00 0.00 O ATOM 530 CB ALA A 31 -20.269 -5.374 19.183 1.00 0.00 C ATOM 0 H ALA A 31 -18.482 -7.304 17.161 1.00 0.00 H new ATOM 0 HA ALA A 31 -20.555 -7.448 18.804 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -21.329 -5.194 19.363 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -19.764 -5.548 20.133 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -19.832 -4.504 18.693 1.00 0.00 H new ATOM 536 N TRP A 32 -20.033 -6.371 15.887 1.00 0.00 N ATOM 537 CA TRP A 32 -20.580 -6.221 14.550 1.00 0.00 C ATOM 538 C TRP A 32 -20.329 -7.523 13.787 1.00 0.00 C ATOM 539 O TRP A 32 -20.176 -8.583 14.394 1.00 0.00 O ATOM 540 CB TRP A 32 -19.990 -4.995 13.850 1.00 0.00 C ATOM 541 CG TRP A 32 -20.932 -4.345 12.834 1.00 0.00 C ATOM 542 CD1 TRP A 32 -20.861 -4.393 11.497 1.00 0.00 C ATOM 543 CD2 TRP A 32 -22.094 -3.543 13.130 1.00 0.00 C ATOM 544 NE1 TRP A 32 -21.890 -3.682 10.912 1.00 0.00 N ATOM 545 CE2 TRP A 32 -22.663 -3.150 11.937 1.00 0.00 C ATOM 546 CE3 TRP A 32 -22.646 -3.163 14.366 1.00 0.00 C ATOM 547 CZ2 TRP A 32 -23.814 -2.356 11.861 1.00 0.00 C ATOM 548 CZ3 TRP A 32 -23.796 -2.370 14.274 1.00 0.00 C ATOM 549 CH2 TRP A 32 -24.382 -1.965 13.079 1.00 0.00 C ATOM 0 H TRP A 32 -19.015 -6.412 15.928 1.00 0.00 H new ATOM 0 HA TRP A 32 -21.655 -6.043 14.591 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -19.718 -4.255 14.603 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -19.070 -5.286 13.343 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -20.096 -4.921 10.947 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -22.053 -3.568 9.912 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -22.217 -3.459 15.312 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -24.240 -2.061 10.914 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -24.261 -2.050 15.195 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -25.271 -1.352 13.091 1.00 0.00 H new