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 70:sc= -1.33! USER MOD Single : A 27 ASN : amide:sc= -0.318 K(o=-0.32,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 361 N ASP A 21 -13.399 0.205 5.523 1.00 0.00 N ATOM 362 CA ASP A 21 -12.231 0.998 5.180 1.00 0.00 C ATOM 363 C ASP A 21 -12.668 2.208 4.352 1.00 0.00 C ATOM 364 O ASP A 21 -13.297 2.055 3.307 1.00 0.00 O ATOM 365 CB ASP A 21 -11.239 0.186 4.345 1.00 0.00 C ATOM 366 CG ASP A 21 -9.812 0.736 4.321 1.00 0.00 C ATOM 367 OD1 ASP A 21 -9.359 1.187 5.395 1.00 0.00 O ATOM 368 OD2 ASP A 21 -9.206 0.693 3.229 1.00 0.00 O ATOM 0 HA ASP A 21 -11.750 1.309 6.107 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -11.213 -0.834 4.729 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.608 0.131 3.321 1.00 0.00 H new ATOM 373 N LYS A 22 -12.316 3.384 4.850 1.00 0.00 N ATOM 374 CA LYS A 22 -12.663 4.620 4.169 1.00 0.00 C ATOM 375 C LYS A 22 -14.095 4.521 3.640 1.00 0.00 C ATOM 376 O LYS A 22 -14.438 5.155 2.644 1.00 0.00 O ATOM 377 CB LYS A 22 -11.629 4.945 3.089 1.00 0.00 C ATOM 378 CG LYS A 22 -11.716 3.950 1.930 1.00 0.00 C ATOM 379 CD LYS A 22 -10.826 2.733 2.184 1.00 0.00 C ATOM 380 CE LYS A 22 -9.651 2.698 1.204 1.00 0.00 C ATOM 381 NZ LYS A 22 -8.489 3.425 1.762 1.00 0.00 N ATOM 0 H LYS A 22 -11.794 3.507 5.717 1.00 0.00 H new ATOM 0 HA LYS A 22 -12.637 5.459 4.865 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -11.792 5.957 2.717 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.628 4.921 3.520 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -12.749 3.628 1.799 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -11.414 4.438 1.003 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.450 2.760 3.207 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -11.414 1.821 2.085 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.375 1.665 0.995 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.947 3.147 0.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.701 3.392 1.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.752 4.416 1.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.197 2.979 2.655 1.00 0.00 H new ATOM 395 N TRP A 23 -14.892 3.719 4.331 1.00 0.00 N ATOM 396 CA TRP A 23 -16.279 3.528 3.943 1.00 0.00 C ATOM 397 C TRP A 23 -17.032 4.830 4.224 1.00 0.00 C ATOM 398 O TRP A 23 -16.448 5.795 4.711 1.00 0.00 O ATOM 399 CB TRP A 23 -16.888 2.319 4.657 1.00 0.00 C ATOM 400 CG TRP A 23 -17.970 2.679 5.677 1.00 0.00 C ATOM 401 CD1 TRP A 23 -17.807 3.104 6.938 1.00 0.00 C ATOM 402 CD2 TRP A 23 -19.397 2.626 5.470 1.00 0.00 C ATOM 403 NE1 TRP A 23 -19.020 3.329 7.556 1.00 0.00 N ATOM 404 CE2 TRP A 23 -20.018 3.029 6.636 1.00 0.00 C ATOM 405 CE3 TRP A 23 -20.139 2.250 4.338 1.00 0.00 C ATOM 406 CZ2 TRP A 23 -21.409 3.095 6.781 1.00 0.00 C ATOM 407 CZ3 TRP A 23 -21.529 2.322 4.498 1.00 0.00 C ATOM 408 CH2 TRP A 23 -22.169 2.726 5.664 1.00 0.00 C ATOM 0 H TRP A 23 -14.604 3.194 5.157 1.00 0.00 H new ATOM 0 HA TRP A 23 -16.354 3.305 2.879 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -17.314 1.647 3.912 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -16.094 1.771 5.163 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -16.847 3.252 7.411 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -19.159 3.655 8.512 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -19.674 1.931 3.417 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -21.871 3.413 7.704 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -22.146 2.044 3.657 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -23.248 2.755 5.708 1.00 0.00 H new ATOM 419 N CYS A 24 -18.319 4.813 3.905 1.00 0.00 N ATOM 420 CA CYS A 24 -19.158 5.980 4.118 1.00 0.00 C ATOM 421 C CYS A 24 -20.613 5.577 3.868 1.00 0.00 C ATOM 422 O CYS A 24 -20.934 5.009 2.826 1.00 0.00 O ATOM 423 CB CYS A 24 -18.731 7.152 3.233 1.00 0.00 C ATOM 424 SG CYS A 24 -19.180 6.985 1.467 1.00 0.00 S ATOM 0 H CYS A 24 -18.800 4.010 3.501 1.00 0.00 H new ATOM 0 HA CYS A 24 -19.049 6.327 5.145 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -19.180 8.065 3.623 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -17.650 7.271 3.309 1.00 0.00 H new ATOM 0 HG CYS A 24 -20.468 7.097 1.334 1.00 0.00 H new ATOM 429 N ARG A 25 -21.454 5.888 4.843 1.00 0.00 N ATOM 430 CA ARG A 25 -22.867 5.566 4.743 1.00 0.00 C ATOM 431 C ARG A 25 -23.546 6.471 3.713 1.00 0.00 C ATOM 432 O ARG A 25 -24.678 6.214 3.306 1.00 0.00 O ATOM 433 CB ARG A 25 -23.567 5.728 6.094 1.00 0.00 C ATOM 434 CG ARG A 25 -24.608 4.627 6.309 1.00 0.00 C ATOM 435 CD ARG A 25 -25.925 5.211 6.824 1.00 0.00 C ATOM 436 NE ARG A 25 -25.702 5.903 8.114 1.00 0.00 N ATOM 437 CZ ARG A 25 -25.558 7.229 8.239 1.00 0.00 C ATOM 438 NH1 ARG A 25 -25.612 8.014 7.155 1.00 0.00 N ATOM 439 NH2 ARG A 25 -25.359 7.769 9.449 1.00 0.00 N ATOM 0 H ARG A 25 -21.184 6.360 5.706 1.00 0.00 H new ATOM 0 HA ARG A 25 -22.948 4.526 4.428 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -22.829 5.697 6.896 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -24.050 6.704 6.143 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -24.782 4.098 5.372 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -24.227 3.895 7.022 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -26.333 5.909 6.093 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -26.660 4.416 6.951 1.00 0.00 H new ATOM 0 HE ARG A 25 -25.655 5.335 8.960 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -25.763 7.602 6.234 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -25.502 9.024 7.250 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -25.317 7.171 10.274 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -25.249 8.779 9.545 1.00 0.00 H new ATOM 453 N LEU A 26 -22.826 7.512 3.321 1.00 0.00 N ATOM 454 CA LEU A 26 -23.344 8.456 2.345 1.00 0.00 C ATOM 455 C LEU A 26 -22.475 8.413 1.087 1.00 0.00 C ATOM 456 O LEU A 26 -21.851 7.393 0.794 1.00 0.00 O ATOM 457 CB LEU A 26 -23.465 9.851 2.963 1.00 0.00 C ATOM 458 CG LEU A 26 -23.965 9.904 4.407 1.00 0.00 C ATOM 459 CD1 LEU A 26 -22.799 10.061 5.386 1.00 0.00 C ATOM 460 CD2 LEU A 26 -25.014 11.004 4.583 1.00 0.00 C ATOM 0 H LEU A 26 -21.888 7.723 3.662 1.00 0.00 H new ATOM 0 HA LEU A 26 -24.353 8.177 2.043 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -22.488 10.332 2.920 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -24.139 10.443 2.344 1.00 0.00 H new ATOM 0 HG LEU A 26 -24.451 8.956 4.636 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -23.182 10.096 6.406 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -22.120 9.214 5.282 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -22.263 10.985 5.168 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -25.353 11.021 5.619 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -24.575 11.969 4.329 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -25.862 10.807 3.927 1.00 0.00 H new ATOM 472 N ASN A 27 -22.460 9.531 0.377 1.00 0.00 N ATOM 473 CA ASN A 27 -21.678 9.634 -0.842 1.00 0.00 C ATOM 474 C ASN A 27 -20.312 10.242 -0.517 1.00 0.00 C ATOM 475 O ASN A 27 -20.227 11.233 0.208 1.00 0.00 O ATOM 476 CB ASN A 27 -22.367 10.539 -1.865 1.00 0.00 C ATOM 477 CG ASN A 27 -21.630 10.513 -3.205 1.00 0.00 C ATOM 478 OD1 ASN A 27 -20.732 9.720 -3.434 1.00 0.00 O ATOM 479 ND2 ASN A 27 -22.059 11.423 -4.076 1.00 0.00 N ATOM 0 H ASN A 27 -22.978 10.374 0.623 1.00 0.00 H new ATOM 0 HA ASN A 27 -21.573 8.633 -1.260 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -23.398 10.215 -2.007 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -22.404 11.560 -1.486 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -21.631 11.486 -5.000 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -22.816 12.057 -3.820 1.00 0.00 H new ATOM 486 N LEU A 28 -19.278 9.624 -1.068 1.00 0.00 N ATOM 487 CA LEU A 28 -17.921 10.092 -0.846 1.00 0.00 C ATOM 488 C LEU A 28 -17.615 11.236 -1.815 1.00 0.00 C ATOM 489 O LEU A 28 -18.510 11.734 -2.496 1.00 0.00 O ATOM 490 CB LEU A 28 -16.931 8.929 -0.936 1.00 0.00 C ATOM 491 CG LEU A 28 -15.887 8.849 0.181 1.00 0.00 C ATOM 492 CD1 LEU A 28 -16.488 9.268 1.524 1.00 0.00 C ATOM 493 CD2 LEU A 28 -15.259 7.455 0.245 1.00 0.00 C ATOM 0 H LEU A 28 -19.353 8.803 -1.668 1.00 0.00 H new ATOM 0 HA LEU A 28 -17.817 10.492 0.163 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -17.496 7.997 -0.946 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -16.409 8.995 -1.890 1.00 0.00 H new ATOM 0 HG LEU A 28 -15.087 9.553 -0.048 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -15.726 9.202 2.300 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -16.849 10.294 1.457 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -17.318 8.607 1.773 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -14.521 7.425 1.047 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -16.035 6.715 0.439 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -14.773 7.231 -0.704 1.00 0.00 H new ATOM 505 N GLY A 29 -16.347 11.620 -1.847 1.00 0.00 N ATOM 506 CA GLY A 29 -15.912 12.695 -2.721 1.00 0.00 C ATOM 507 C GLY A 29 -15.559 13.947 -1.916 1.00 0.00 C ATOM 508 O GLY A 29 -14.612 14.005 -1.129 1.00 0.00 O ATOM 0 H GLY A 29 -15.607 11.205 -1.281 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -15.045 12.372 -3.297 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -16.701 12.929 -3.436 1.00 0.00 H new ATOM 512 N PRO A 30 -16.366 15.007 -2.126 1.00 0.00 N ATOM 513 CA PRO A 30 -16.073 16.346 -1.551 1.00 0.00 C ATOM 514 C PRO A 30 -15.786 16.428 -0.012 1.00 0.00 C ATOM 515 O PRO A 30 -16.586 17.129 0.605 1.00 0.00 O ATOM 516 CB PRO A 30 -17.312 17.140 -2.023 1.00 0.00 C ATOM 517 CG PRO A 30 -18.433 16.106 -2.199 1.00 0.00 C ATOM 518 CD PRO A 30 -17.716 14.847 -2.692 1.00 0.00 C ATOM 0 HA PRO A 30 -15.115 16.739 -1.891 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -17.592 17.898 -1.292 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -17.109 17.660 -2.960 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -18.956 15.923 -1.260 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -19.178 16.446 -2.918 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -18.200 13.938 -2.335 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -17.696 14.791 -3.780 1.00 0.00 H new ATOM 526 N ALA A 31 -14.763 15.791 0.540 1.00 0.00 N ATOM 527 CA ALA A 31 -14.508 15.883 1.968 1.00 0.00 C ATOM 528 C ALA A 31 -13.803 14.610 2.439 1.00 0.00 C ATOM 529 O ALA A 31 -13.191 14.592 3.506 1.00 0.00 O ATOM 530 CB ALA A 31 -15.824 16.130 2.708 1.00 0.00 C ATOM 0 H ALA A 31 -14.102 15.210 0.025 1.00 0.00 H new ATOM 0 HA ALA A 31 -13.850 16.724 2.187 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -15.632 16.199 3.779 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -16.269 17.062 2.358 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -16.510 15.306 2.515 1.00 0.00 H new ATOM 536 N TRP A 32 -13.912 13.574 1.620 1.00 0.00 N ATOM 537 CA TRP A 32 -13.293 12.299 1.940 1.00 0.00 C ATOM 538 C TRP A 32 -12.311 11.956 0.818 1.00 0.00 C ATOM 539 O TRP A 32 -11.671 12.843 0.255 1.00 0.00 O ATOM 540 CB TRP A 32 -14.351 11.216 2.159 1.00 0.00 C ATOM 541 CG TRP A 32 -13.904 10.089 3.094 1.00 0.00 C ATOM 542 CD1 TRP A 32 -13.599 8.824 2.775 1.00 0.00 C ATOM 543 CD2 TRP A 32 -13.722 10.180 4.523 1.00 0.00 C ATOM 544 NE1 TRP A 32 -13.237 8.095 3.889 1.00 0.00 N ATOM 545 CE2 TRP A 32 -13.313 8.945 4.985 1.00 0.00 C ATOM 546 CE3 TRP A 32 -13.897 11.268 5.395 1.00 0.00 C ATOM 547 CZ2 TRP A 32 -13.045 8.683 6.335 1.00 0.00 C ATOM 548 CZ3 TRP A 32 -13.625 10.989 6.741 1.00 0.00 C ATOM 549 CH2 TRP A 32 -13.213 9.752 7.222 1.00 0.00 C ATOM 0 H TRP A 32 -14.420 13.592 0.736 1.00 0.00 H new ATOM 0 HA TRP A 32 -12.742 12.362 2.878 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -15.250 11.678 2.567 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -14.623 10.788 1.194 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -13.632 8.425 1.772 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -12.964 7.112 3.905 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -14.216 12.242 5.055 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -12.726 7.708 6.673 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -13.744 11.791 7.454 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -13.023 9.616 8.276 1.00 0.00 H new