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 -37:sc= 0.591 USER MOD Single : A 27 ASN : amide:sc= -0.166 K(o=-0.17,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 361 N ASP A 21 -16.450 -4.348 4.284 1.00 0.00 N ATOM 362 CA ASP A 21 -17.076 -3.076 3.969 1.00 0.00 C ATOM 363 C ASP A 21 -18.374 -3.329 3.198 1.00 0.00 C ATOM 364 O ASP A 21 -18.345 -3.600 1.999 1.00 0.00 O ATOM 365 CB ASP A 21 -16.166 -2.215 3.092 1.00 0.00 C ATOM 366 CG ASP A 21 -15.846 -2.805 1.717 1.00 0.00 C ATOM 367 OD1 ASP A 21 -15.523 -4.012 1.678 1.00 0.00 O ATOM 368 OD2 ASP A 21 -15.931 -2.036 0.735 1.00 0.00 O ATOM 0 HA ASP A 21 -17.270 -2.555 4.906 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -16.636 -1.242 2.952 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -15.230 -2.044 3.624 1.00 0.00 H new ATOM 373 N LYS A 22 -19.481 -3.229 3.919 1.00 0.00 N ATOM 374 CA LYS A 22 -20.787 -3.443 3.317 1.00 0.00 C ATOM 375 C LYS A 22 -20.868 -4.874 2.783 1.00 0.00 C ATOM 376 O LYS A 22 -21.765 -5.201 2.007 1.00 0.00 O ATOM 377 CB LYS A 22 -21.072 -2.375 2.261 1.00 0.00 C ATOM 378 CG LYS A 22 -22.197 -1.441 2.714 1.00 0.00 C ATOM 379 CD LYS A 22 -22.295 -0.217 1.801 1.00 0.00 C ATOM 380 CE LYS A 22 -23.749 0.069 1.422 1.00 0.00 C ATOM 381 NZ LYS A 22 -23.812 1.012 0.284 1.00 0.00 N ATOM 0 H LYS A 22 -19.501 -3.003 4.913 1.00 0.00 H new ATOM 0 HA LYS A 22 -21.573 -3.336 4.064 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -20.168 -1.796 2.071 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -21.348 -2.853 1.321 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -23.145 -1.979 2.710 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -22.017 -1.120 3.740 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -21.869 0.651 2.304 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -21.706 -0.384 0.899 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -24.252 -0.861 1.159 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -24.279 0.487 2.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -24.806 1.195 0.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -23.350 1.906 0.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -23.324 0.599 -0.536 1.00 0.00 H new ATOM 395 N TRP A 23 -19.920 -5.691 3.219 1.00 0.00 N ATOM 396 CA TRP A 23 -19.874 -7.078 2.794 1.00 0.00 C ATOM 397 C TRP A 23 -21.239 -7.707 3.080 1.00 0.00 C ATOM 398 O TRP A 23 -22.161 -7.022 3.520 1.00 0.00 O ATOM 399 CB TRP A 23 -18.721 -7.822 3.472 1.00 0.00 C ATOM 400 CG TRP A 23 -19.168 -8.967 4.383 1.00 0.00 C ATOM 401 CD1 TRP A 23 -19.875 -8.890 5.520 1.00 0.00 C ATOM 402 CD2 TRP A 23 -18.911 -10.373 4.185 1.00 0.00 C ATOM 403 NE1 TRP A 23 -20.090 -10.139 6.067 1.00 0.00 N ATOM 404 CE2 TRP A 23 -19.484 -11.069 5.230 1.00 0.00 C ATOM 405 CE3 TRP A 23 -18.215 -11.035 3.158 1.00 0.00 C ATOM 406 CZ2 TRP A 23 -19.422 -12.463 5.348 1.00 0.00 C ATOM 407 CZ3 TRP A 23 -18.162 -12.428 3.291 1.00 0.00 C ATOM 408 CH2 TRP A 23 -18.734 -13.143 4.337 1.00 0.00 C ATOM 0 H TRP A 23 -19.178 -5.418 3.863 1.00 0.00 H new ATOM 0 HA TRP A 23 -19.676 -7.146 1.724 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -18.058 -8.220 2.704 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -18.139 -7.111 4.058 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -20.231 -7.967 5.953 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -20.600 -10.342 6.927 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -17.758 -10.511 2.332 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -19.881 -12.985 6.175 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -17.640 -12.986 2.528 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -18.648 -14.219 4.369 1.00 0.00 H new ATOM 419 N CYS A 24 -21.325 -9.002 2.816 1.00 0.00 N ATOM 420 CA CYS A 24 -22.564 -9.730 3.039 1.00 0.00 C ATOM 421 C CYS A 24 -23.583 -9.276 1.992 1.00 0.00 C ATOM 422 O CYS A 24 -24.198 -8.220 2.136 1.00 0.00 O ATOM 423 CB CYS A 24 -23.085 -9.537 4.465 1.00 0.00 C ATOM 424 SG CYS A 24 -24.898 -9.330 4.597 1.00 0.00 S ATOM 0 H CYS A 24 -20.558 -9.566 2.450 1.00 0.00 H new ATOM 0 HA CYS A 24 -22.385 -10.800 2.930 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -22.787 -10.397 5.065 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -22.601 -8.662 4.899 1.00 0.00 H new ATOM 0 HG CYS A 24 -25.331 -8.642 3.582 1.00 0.00 H new ATOM 429 N ARG A 25 -23.731 -10.096 0.962 1.00 0.00 N ATOM 430 CA ARG A 25 -24.666 -9.792 -0.108 1.00 0.00 C ATOM 431 C ARG A 25 -25.807 -10.811 -0.122 1.00 0.00 C ATOM 432 O ARG A 25 -26.865 -10.555 -0.693 1.00 0.00 O ATOM 433 CB ARG A 25 -23.966 -9.802 -1.469 1.00 0.00 C ATOM 434 CG ARG A 25 -24.543 -8.725 -2.390 1.00 0.00 C ATOM 435 CD ARG A 25 -24.783 -9.276 -3.796 1.00 0.00 C ATOM 436 NE ARG A 25 -24.604 -8.202 -4.799 1.00 0.00 N ATOM 437 CZ ARG A 25 -24.888 -8.335 -6.101 1.00 0.00 C ATOM 438 NH1 ARG A 25 -25.365 -9.497 -6.568 1.00 0.00 N ATOM 439 NH2 ARG A 25 -24.695 -7.306 -6.938 1.00 0.00 N ATOM 0 H ARG A 25 -23.219 -10.971 0.846 1.00 0.00 H new ATOM 0 HA ARG A 25 -25.067 -8.795 0.075 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -22.897 -9.635 -1.334 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -24.080 -10.782 -1.933 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -25.480 -8.352 -1.977 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -23.858 -7.879 -2.439 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -24.090 -10.093 -3.998 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -25.790 -9.687 -3.867 1.00 0.00 H new ATOM 0 HE ARG A 25 -24.242 -7.304 -4.478 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -25.512 -10.281 -5.932 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -25.581 -9.598 -7.560 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -24.332 -6.421 -6.583 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -24.911 -7.408 -7.930 1.00 0.00 H new ATOM 453 N LEU A 26 -25.553 -11.945 0.513 1.00 0.00 N ATOM 454 CA LEU A 26 -26.546 -13.004 0.582 1.00 0.00 C ATOM 455 C LEU A 26 -26.723 -13.437 2.039 1.00 0.00 C ATOM 456 O LEU A 26 -26.193 -12.802 2.949 1.00 0.00 O ATOM 457 CB LEU A 26 -26.173 -14.150 -0.360 1.00 0.00 C ATOM 458 CG LEU A 26 -24.679 -14.325 -0.646 1.00 0.00 C ATOM 459 CD1 LEU A 26 -23.905 -14.613 0.641 1.00 0.00 C ATOM 460 CD2 LEU A 26 -24.447 -15.400 -1.709 1.00 0.00 C ATOM 0 H LEU A 26 -24.673 -12.154 0.985 1.00 0.00 H new ATOM 0 HA LEU A 26 -27.515 -12.642 0.237 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -26.553 -15.080 0.063 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -26.689 -13.997 -1.308 1.00 0.00 H new ATOM 0 HG LEU A 26 -24.295 -13.387 -1.048 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -22.847 -14.733 0.410 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -24.033 -13.783 1.336 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -24.283 -15.529 1.096 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -23.378 -15.504 -1.894 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -24.849 -16.351 -1.359 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -24.948 -15.112 -2.633 1.00 0.00 H new ATOM 472 N ASN A 27 -27.470 -14.518 2.213 1.00 0.00 N ATOM 473 CA ASN A 27 -27.723 -15.044 3.544 1.00 0.00 C ATOM 474 C ASN A 27 -26.403 -15.501 4.167 1.00 0.00 C ATOM 475 O ASN A 27 -25.702 -16.338 3.601 1.00 0.00 O ATOM 476 CB ASN A 27 -28.662 -16.251 3.489 1.00 0.00 C ATOM 477 CG ASN A 27 -29.551 -16.311 4.731 1.00 0.00 C ATOM 478 OD1 ASN A 27 -29.564 -15.417 5.562 1.00 0.00 O ATOM 479 ND2 ASN A 27 -30.294 -17.411 4.814 1.00 0.00 N ATOM 0 H ASN A 27 -27.907 -15.043 1.456 1.00 0.00 H new ATOM 0 HA ASN A 27 -28.184 -14.254 4.137 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -29.283 -16.192 2.595 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -28.077 -17.168 3.411 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -30.921 -17.544 5.607 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -30.236 -18.122 4.085 1.00 0.00 H new ATOM 486 N LEU A 28 -26.104 -14.931 5.325 1.00 0.00 N ATOM 487 CA LEU A 28 -24.879 -15.268 6.032 1.00 0.00 C ATOM 488 C LEU A 28 -25.166 -16.386 7.035 1.00 0.00 C ATOM 489 O LEU A 28 -26.197 -17.051 6.950 1.00 0.00 O ATOM 490 CB LEU A 28 -24.263 -14.018 6.663 1.00 0.00 C ATOM 491 CG LEU A 28 -22.736 -13.938 6.639 1.00 0.00 C ATOM 492 CD1 LEU A 28 -22.245 -13.196 5.394 1.00 0.00 C ATOM 493 CD2 LEU A 28 -22.198 -13.312 7.928 1.00 0.00 C ATOM 0 H LEU A 28 -26.689 -14.238 5.792 1.00 0.00 H new ATOM 0 HA LEU A 28 -24.130 -15.647 5.337 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -24.661 -13.142 6.150 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -24.594 -13.958 7.700 1.00 0.00 H new ATOM 0 HG LEU A 28 -22.343 -14.953 6.586 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -21.156 -13.153 5.402 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -22.581 -13.722 4.501 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -22.648 -12.183 5.392 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -21.110 -13.267 7.884 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -22.598 -12.304 8.038 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -22.502 -13.918 8.781 1.00 0.00 H new ATOM 505 N GLY A 29 -24.236 -16.559 7.963 1.00 0.00 N ATOM 506 CA GLY A 29 -24.377 -17.586 8.982 1.00 0.00 C ATOM 507 C GLY A 29 -23.531 -17.256 10.212 1.00 0.00 C ATOM 508 O GLY A 29 -23.879 -16.455 11.082 1.00 0.00 O ATOM 0 H GLY A 29 -23.382 -16.005 8.031 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -25.424 -17.676 9.270 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -24.074 -18.551 8.576 1.00 0.00 H new ATOM 512 N PRO A 30 -22.355 -17.909 10.288 1.00 0.00 N ATOM 513 CA PRO A 30 -21.484 -17.829 11.490 1.00 0.00 C ATOM 514 C PRO A 30 -21.001 -16.409 11.943 1.00 0.00 C ATOM 515 O PRO A 30 -19.779 -16.275 11.933 1.00 0.00 O ATOM 516 CB PRO A 30 -20.352 -18.804 11.094 1.00 0.00 C ATOM 517 CG PRO A 30 -20.317 -18.805 9.560 1.00 0.00 C ATOM 518 CD PRO A 30 -21.779 -18.635 9.143 1.00 0.00 C ATOM 0 HA PRO A 30 -22.019 -18.090 12.403 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -19.396 -18.481 11.506 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -20.545 -19.805 11.481 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -19.698 -17.994 9.177 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -19.900 -19.735 9.173 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -21.873 -18.070 8.215 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -22.270 -19.595 8.983 1.00 0.00 H new ATOM 526 N ALA A 31 -21.857 -15.464 12.305 1.00 0.00 N ATOM 527 CA ALA A 31 -21.391 -14.155 12.729 1.00 0.00 C ATOM 528 C ALA A 31 -22.499 -13.124 12.495 1.00 0.00 C ATOM 529 O ALA A 31 -22.499 -12.058 13.109 1.00 0.00 O ATOM 530 CB ALA A 31 -20.102 -13.805 11.982 1.00 0.00 C ATOM 0 H ALA A 31 -22.870 -15.579 12.313 1.00 0.00 H new ATOM 0 HA ALA A 31 -21.160 -14.156 13.794 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -19.752 -12.823 12.300 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -19.339 -14.551 12.204 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -20.295 -13.791 10.909 1.00 0.00 H new ATOM 536 N TRP A 32 -23.415 -13.478 11.606 1.00 0.00 N ATOM 537 CA TRP A 32 -24.524 -12.597 11.284 1.00 0.00 C ATOM 538 C TRP A 32 -25.794 -13.448 11.197 1.00 0.00 C ATOM 539 O TRP A 32 -25.923 -14.450 11.899 1.00 0.00 O ATOM 540 CB TRP A 32 -24.245 -11.809 10.004 1.00 0.00 C ATOM 541 CG TRP A 32 -24.673 -10.342 10.071 1.00 0.00 C ATOM 542 CD1 TRP A 32 -25.825 -9.799 9.652 1.00 0.00 C ATOM 543 CD2 TRP A 32 -23.904 -9.244 10.607 1.00 0.00 C ATOM 544 NE1 TRP A 32 -25.854 -8.438 9.879 1.00 0.00 N ATOM 545 CE2 TRP A 32 -24.649 -8.090 10.478 1.00 0.00 C ATOM 546 CE3 TRP A 32 -22.621 -9.228 11.182 1.00 0.00 C ATOM 547 CZ2 TRP A 32 -24.196 -6.834 10.901 1.00 0.00 C ATOM 548 CZ3 TRP A 32 -22.183 -7.966 11.599 1.00 0.00 C ATOM 549 CH2 TRP A 32 -22.921 -6.794 11.476 1.00 0.00 C ATOM 0 H TRP A 32 -23.412 -14.363 11.099 1.00 0.00 H new ATOM 0 HA TRP A 32 -24.659 -11.847 12.063 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -23.178 -11.856 9.786 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -24.762 -12.290 9.173 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -26.629 -10.356 9.194 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -26.619 -7.804 9.649 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -22.021 -10.119 11.293 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -24.798 -5.944 10.789 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -21.203 -7.898 12.048 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -22.512 -5.857 11.823 1.00 0.00 H new