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 -27:sc= -0.796! USER MOD Single : A 27 ASN : amide:sc= -0.0176 X(o=-0.018,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 361 N ASP A 21 -11.627 -2.396 1.150 1.00 0.00 N ATOM 362 CA ASP A 21 -11.345 -1.680 2.382 1.00 0.00 C ATOM 363 C ASP A 21 -10.628 -0.369 2.052 1.00 0.00 C ATOM 364 O ASP A 21 -9.423 -0.361 1.805 1.00 0.00 O ATOM 365 CB ASP A 21 -10.435 -2.498 3.300 1.00 0.00 C ATOM 366 CG ASP A 21 -11.146 -3.572 4.126 1.00 0.00 C ATOM 367 OD1 ASP A 21 -11.908 -4.348 3.511 1.00 0.00 O ATOM 368 OD2 ASP A 21 -10.912 -3.592 5.353 1.00 0.00 O ATOM 0 HA ASP A 21 -12.293 -1.494 2.887 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -9.667 -2.977 2.692 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -9.924 -1.817 3.980 1.00 0.00 H new ATOM 373 N LYS A 22 -11.399 0.708 2.059 1.00 0.00 N ATOM 374 CA LYS A 22 -10.853 2.022 1.763 1.00 0.00 C ATOM 375 C LYS A 22 -10.445 2.080 0.289 1.00 0.00 C ATOM 376 O LYS A 22 -9.809 3.039 -0.145 1.00 0.00 O ATOM 377 CB LYS A 22 -9.715 2.359 2.729 1.00 0.00 C ATOM 378 CG LYS A 22 -9.879 3.770 3.298 1.00 0.00 C ATOM 379 CD LYS A 22 -9.326 3.855 4.721 1.00 0.00 C ATOM 380 CE LYS A 22 -9.853 5.098 5.441 1.00 0.00 C ATOM 381 NZ LYS A 22 -9.030 5.396 6.634 1.00 0.00 N ATOM 0 H LYS A 22 -12.398 0.698 2.265 1.00 0.00 H new ATOM 0 HA LYS A 22 -11.609 2.792 1.916 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.698 1.634 3.543 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.759 2.280 2.212 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.361 4.486 2.660 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.933 4.046 3.297 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.607 2.961 5.278 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.237 3.882 4.691 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.841 5.951 4.762 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.890 4.941 5.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.402 6.242 7.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.062 4.588 7.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.046 5.567 6.343 1.00 0.00 H new ATOM 395 N TRP A 23 -10.827 1.042 -0.438 1.00 0.00 N ATOM 396 CA TRP A 23 -10.510 0.963 -1.854 1.00 0.00 C ATOM 397 C TRP A 23 -11.157 2.161 -2.552 1.00 0.00 C ATOM 398 O TRP A 23 -11.739 3.026 -1.897 1.00 0.00 O ATOM 399 CB TRP A 23 -10.951 -0.380 -2.441 1.00 0.00 C ATOM 400 CG TRP A 23 -12.017 -0.262 -3.532 1.00 0.00 C ATOM 401 CD1 TRP A 23 -13.279 0.170 -3.409 1.00 0.00 C ATOM 402 CD2 TRP A 23 -11.861 -0.602 -4.926 1.00 0.00 C ATOM 403 NE1 TRP A 23 -13.946 0.134 -4.616 1.00 0.00 N ATOM 404 CE2 TRP A 23 -13.056 -0.351 -5.568 1.00 0.00 C ATOM 405 CE3 TRP A 23 -10.748 -1.105 -5.621 1.00 0.00 C ATOM 406 CZ2 TRP A 23 -13.253 -0.571 -6.936 1.00 0.00 C ATOM 407 CZ3 TRP A 23 -10.960 -1.321 -6.988 1.00 0.00 C ATOM 408 CH2 TRP A 23 -12.157 -1.073 -7.650 1.00 0.00 C ATOM 0 H TRP A 23 -11.353 0.248 -0.074 1.00 0.00 H new ATOM 0 HA TRP A 23 -9.432 1.010 -2.010 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -10.079 -0.889 -2.853 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -11.336 -1.007 -1.637 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -13.719 0.505 -2.481 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -14.914 0.412 -4.780 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.803 -1.309 -5.139 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -14.199 -0.365 -7.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -10.136 -1.707 -7.569 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -12.242 -1.266 -8.709 1.00 0.00 H new ATOM 419 N CYS A 24 -11.036 2.174 -3.871 1.00 0.00 N ATOM 420 CA CYS A 24 -11.602 3.251 -4.664 1.00 0.00 C ATOM 421 C CYS A 24 -10.902 4.555 -4.273 1.00 0.00 C ATOM 422 O CYS A 24 -10.989 4.990 -3.126 1.00 0.00 O ATOM 423 CB CYS A 24 -13.119 3.345 -4.491 1.00 0.00 C ATOM 424 SG CYS A 24 -13.674 4.522 -3.206 1.00 0.00 S ATOM 0 H CYS A 24 -10.554 1.455 -4.411 1.00 0.00 H new ATOM 0 HA CYS A 24 -11.435 3.052 -5.723 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -13.562 3.634 -5.444 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -13.505 2.355 -4.248 1.00 0.00 H new ATOM 0 HG CYS A 24 -12.751 4.640 -2.298 1.00 0.00 H new ATOM 429 N ARG A 25 -10.224 5.140 -5.249 1.00 0.00 N ATOM 430 CA ARG A 25 -9.509 6.385 -5.022 1.00 0.00 C ATOM 431 C ARG A 25 -10.130 7.512 -5.850 1.00 0.00 C ATOM 432 O ARG A 25 -9.898 8.689 -5.574 1.00 0.00 O ATOM 433 CB ARG A 25 -8.031 6.246 -5.388 1.00 0.00 C ATOM 434 CG ARG A 25 -7.149 7.036 -4.420 1.00 0.00 C ATOM 435 CD ARG A 25 -6.461 6.104 -3.419 1.00 0.00 C ATOM 436 NE ARG A 25 -5.439 5.286 -4.111 1.00 0.00 N ATOM 437 CZ ARG A 25 -4.581 4.471 -3.483 1.00 0.00 C ATOM 438 NH1 ARG A 25 -4.615 4.360 -2.148 1.00 0.00 N ATOM 439 NH2 ARG A 25 -3.687 3.767 -4.191 1.00 0.00 N ATOM 0 H ARG A 25 -10.154 4.775 -6.199 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.587 6.624 -3.961 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -7.746 5.194 -5.369 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.870 6.602 -6.405 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.397 7.593 -4.979 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.755 7.767 -3.885 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.995 6.689 -2.626 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.199 5.456 -2.946 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.385 5.347 -5.128 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.295 4.896 -1.609 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.961 3.739 -1.671 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.660 3.852 -5.207 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.033 3.146 -3.714 1.00 0.00 H new ATOM 453 N LEU A 26 -10.905 7.113 -6.846 1.00 0.00 N ATOM 454 CA LEU A 26 -11.560 8.075 -7.716 1.00 0.00 C ATOM 455 C LEU A 26 -12.948 7.553 -8.095 1.00 0.00 C ATOM 456 O LEU A 26 -13.414 6.559 -7.538 1.00 0.00 O ATOM 457 CB LEU A 26 -10.676 8.398 -8.921 1.00 0.00 C ATOM 458 CG LEU A 26 -9.673 7.315 -9.327 1.00 0.00 C ATOM 459 CD1 LEU A 26 -10.392 6.046 -9.787 1.00 0.00 C ATOM 460 CD2 LEU A 26 -8.699 7.837 -10.384 1.00 0.00 C ATOM 0 H LEU A 26 -11.095 6.136 -7.071 1.00 0.00 H new ATOM 0 HA LEU A 26 -11.706 9.021 -7.194 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.321 8.606 -9.775 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.125 9.314 -8.707 1.00 0.00 H new ATOM 0 HG LEU A 26 -9.083 7.051 -8.449 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.656 5.293 -10.070 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -11.010 5.663 -8.975 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -11.023 6.276 -10.645 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.998 7.047 -10.654 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.255 8.147 -11.269 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.149 8.689 -9.983 1.00 0.00 H new ATOM 472 N ASN A 27 -13.570 8.244 -9.037 1.00 0.00 N ATOM 473 CA ASN A 27 -14.894 7.863 -9.497 1.00 0.00 C ATOM 474 C ASN A 27 -14.980 6.338 -9.581 1.00 0.00 C ATOM 475 O ASN A 27 -14.198 5.707 -10.292 1.00 0.00 O ATOM 476 CB ASN A 27 -15.180 8.431 -10.889 1.00 0.00 C ATOM 477 CG ASN A 27 -16.679 8.662 -11.089 1.00 0.00 C ATOM 478 OD1 ASN A 27 -17.496 7.769 -10.939 1.00 0.00 O ATOM 479 ND2 ASN A 27 -16.993 9.907 -11.434 1.00 0.00 N ATOM 0 H ASN A 27 -13.181 9.068 -9.496 1.00 0.00 H new ATOM 0 HA ASN A 27 -15.623 8.259 -8.790 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -14.643 9.370 -11.020 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -14.810 7.744 -11.649 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -17.968 10.162 -11.590 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -16.259 10.607 -11.543 1.00 0.00 H new ATOM 486 N LEU A 28 -15.936 5.788 -8.847 1.00 0.00 N ATOM 487 CA LEU A 28 -16.133 4.349 -8.831 1.00 0.00 C ATOM 488 C LEU A 28 -16.472 3.869 -10.243 1.00 0.00 C ATOM 489 O LEU A 28 -16.111 4.516 -11.226 1.00 0.00 O ATOM 490 CB LEU A 28 -17.180 3.964 -7.783 1.00 0.00 C ATOM 491 CG LEU A 28 -16.865 2.724 -6.945 1.00 0.00 C ATOM 492 CD1 LEU A 28 -15.723 1.917 -7.567 1.00 0.00 C ATOM 493 CD2 LEU A 28 -16.572 3.104 -5.492 1.00 0.00 C ATOM 0 H LEU A 28 -16.583 6.313 -8.259 1.00 0.00 H new ATOM 0 HA LEU A 28 -15.215 3.842 -8.534 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -17.318 4.809 -7.108 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -18.131 3.803 -8.290 1.00 0.00 H new ATOM 0 HG LEU A 28 -17.747 2.083 -6.939 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -15.519 1.041 -6.951 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -16.007 1.598 -8.570 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -14.828 2.537 -7.623 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -16.351 2.204 -4.918 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -15.714 3.776 -5.457 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -17.441 3.603 -5.064 1.00 0.00 H new ATOM 505 N GLY A 29 -17.160 2.738 -10.300 1.00 0.00 N ATOM 506 CA GLY A 29 -17.551 2.164 -11.577 1.00 0.00 C ATOM 507 C GLY A 29 -19.070 1.999 -11.662 1.00 0.00 C ATOM 508 O GLY A 29 -19.860 2.604 -10.936 1.00 0.00 O ATOM 0 H GLY A 29 -17.457 2.204 -9.483 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -17.205 2.804 -12.389 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -17.069 1.195 -11.707 1.00 0.00 H new ATOM 512 N PRO A 30 -19.496 1.132 -12.601 1.00 0.00 N ATOM 513 CA PRO A 30 -20.938 0.972 -12.927 1.00 0.00 C ATOM 514 C PRO A 30 -21.902 0.549 -11.767 1.00 0.00 C ATOM 515 O PRO A 30 -22.807 -0.204 -12.123 1.00 0.00 O ATOM 516 CB PRO A 30 -20.860 -0.028 -14.103 1.00 0.00 C ATOM 517 CG PRO A 30 -19.560 -0.818 -13.897 1.00 0.00 C ATOM 518 CD PRO A 30 -18.590 0.195 -13.286 1.00 0.00 C ATOM 0 HA PRO A 30 -21.414 1.924 -13.161 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -21.724 -0.692 -14.109 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -20.853 0.494 -15.060 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -19.714 -1.670 -13.235 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -19.181 -1.212 -14.840 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -17.894 -0.277 -12.592 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -17.991 0.694 -14.048 1.00 0.00 H new ATOM 526 N ALA A 31 -21.733 0.986 -10.527 1.00 0.00 N ATOM 527 CA ALA A 31 -22.641 0.588 -9.463 1.00 0.00 C ATOM 528 C ALA A 31 -22.377 1.447 -8.226 1.00 0.00 C ATOM 529 O ALA A 31 -22.548 0.987 -7.098 1.00 0.00 O ATOM 530 CB ALA A 31 -22.475 -0.907 -9.181 1.00 0.00 C ATOM 0 H ALA A 31 -20.982 1.611 -10.235 1.00 0.00 H new ATOM 0 HA ALA A 31 -23.677 0.750 -9.762 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -23.156 -1.205 -8.383 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -22.703 -1.475 -10.083 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -21.448 -1.108 -8.875 1.00 0.00 H new ATOM 536 N TRP A 32 -21.964 2.681 -8.478 1.00 0.00 N ATOM 537 CA TRP A 32 -21.675 3.609 -7.398 1.00 0.00 C ATOM 538 C TRP A 32 -22.164 4.995 -7.823 1.00 0.00 C ATOM 539 O TRP A 32 -23.076 5.112 -8.640 1.00 0.00 O ATOM 540 CB TRP A 32 -20.189 3.584 -7.037 1.00 0.00 C ATOM 541 CG TRP A 32 -19.914 3.378 -5.546 1.00 0.00 C ATOM 542 CD1 TRP A 32 -20.046 4.267 -4.552 1.00 0.00 C ATOM 543 CD2 TRP A 32 -19.451 2.165 -4.917 1.00 0.00 C ATOM 544 NE1 TRP A 32 -19.704 3.718 -3.334 1.00 0.00 N ATOM 545 CE2 TRP A 32 -19.331 2.399 -3.562 1.00 0.00 C ATOM 546 CE3 TRP A 32 -19.143 0.911 -5.474 1.00 0.00 C ATOM 547 CZ2 TRP A 32 -18.901 1.426 -2.651 1.00 0.00 C ATOM 548 CZ3 TRP A 32 -18.716 -0.051 -4.551 1.00 0.00 C ATOM 549 CH2 TRP A 32 -18.590 0.169 -3.184 1.00 0.00 C ATOM 0 H TRP A 32 -21.823 3.059 -9.415 1.00 0.00 H new ATOM 0 HA TRP A 32 -22.200 3.318 -6.488 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -19.702 2.787 -7.599 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -19.733 4.522 -7.354 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -20.378 5.286 -4.688 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -19.722 4.193 -2.431 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -19.229 0.706 -6.531 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -18.814 1.634 -1.595 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -18.467 -1.032 -4.927 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -18.254 -0.627 -2.536 1.00 0.00 H new