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 6:sc= -5.53! USER MOD Single : A 27 ASN : amide:sc=-0.00217 X(o=-0.0022,f=0) USER MOD ----------------------------------------------------------------- ATOM 361 N ASP A 21 -12.909 -7.665 1.069 1.00 0.00 N ATOM 362 CA ASP A 21 -12.837 -8.076 2.461 1.00 0.00 C ATOM 363 C ASP A 21 -14.251 -8.154 3.039 1.00 0.00 C ATOM 364 O ASP A 21 -14.783 -7.156 3.525 1.00 0.00 O ATOM 365 CB ASP A 21 -12.041 -7.069 3.292 1.00 0.00 C ATOM 366 CG ASP A 21 -10.813 -6.481 2.595 1.00 0.00 C ATOM 367 OD1 ASP A 21 -9.814 -7.224 2.483 1.00 0.00 O ATOM 368 OD2 ASP A 21 -10.900 -5.302 2.190 1.00 0.00 O ATOM 0 HA ASP A 21 -12.343 -9.047 2.501 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -12.704 -6.252 3.577 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.719 -7.555 4.213 1.00 0.00 H new ATOM 373 N LYS A 22 -14.821 -9.348 2.967 1.00 0.00 N ATOM 374 CA LYS A 22 -16.164 -9.568 3.477 1.00 0.00 C ATOM 375 C LYS A 22 -17.119 -8.557 2.841 1.00 0.00 C ATOM 376 O LYS A 22 -18.200 -8.299 3.370 1.00 0.00 O ATOM 377 CB LYS A 22 -16.167 -9.539 5.007 1.00 0.00 C ATOM 378 CG LYS A 22 -15.686 -10.872 5.581 1.00 0.00 C ATOM 379 CD LYS A 22 -14.181 -10.838 5.859 1.00 0.00 C ATOM 380 CE LYS A 22 -13.401 -11.530 4.739 1.00 0.00 C ATOM 381 NZ LYS A 22 -12.339 -12.392 5.302 1.00 0.00 N ATOM 0 H LYS A 22 -14.377 -10.173 2.563 1.00 0.00 H new ATOM 0 HA LYS A 22 -16.519 -10.560 3.199 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -15.523 -8.733 5.360 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -17.173 -9.325 5.368 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -16.225 -11.091 6.503 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -15.912 -11.676 4.881 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -13.848 -9.804 5.954 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -13.972 -11.329 6.810 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -14.080 -12.129 4.132 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -12.959 -10.782 4.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.820 -12.854 4.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.682 -11.812 5.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -12.767 -13.117 5.912 1.00 0.00 H new ATOM 395 N TRP A 23 -16.686 -8.010 1.714 1.00 0.00 N ATOM 396 CA TRP A 23 -17.490 -7.032 0.999 1.00 0.00 C ATOM 397 C TRP A 23 -18.854 -7.662 0.709 1.00 0.00 C ATOM 398 O TRP A 23 -19.166 -8.738 1.220 1.00 0.00 O ATOM 399 CB TRP A 23 -16.773 -6.552 -0.263 1.00 0.00 C ATOM 400 CG TRP A 23 -17.484 -6.929 -1.565 1.00 0.00 C ATOM 401 CD1 TRP A 23 -17.720 -8.155 -2.050 1.00 0.00 C ATOM 402 CD2 TRP A 23 -18.046 -6.018 -2.533 1.00 0.00 C ATOM 403 NE1 TRP A 23 -18.390 -8.102 -3.256 1.00 0.00 N ATOM 404 CE2 TRP A 23 -18.595 -6.761 -3.559 1.00 0.00 C ATOM 405 CE3 TRP A 23 -18.090 -4.613 -2.542 1.00 0.00 C ATOM 406 CZ2 TRP A 23 -19.226 -6.186 -4.668 1.00 0.00 C ATOM 407 CZ3 TRP A 23 -18.724 -4.054 -3.657 1.00 0.00 C ATOM 408 CH2 TRP A 23 -19.281 -4.788 -4.699 1.00 0.00 C ATOM 0 H TRP A 23 -15.789 -8.225 1.278 1.00 0.00 H new ATOM 0 HA TRP A 23 -17.641 -6.139 1.606 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -16.669 -5.468 -0.219 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -15.766 -6.969 -0.277 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -17.423 -9.070 -1.559 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -18.681 -8.900 -3.821 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -17.668 -4.012 -1.750 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -19.648 -6.789 -5.458 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -18.785 -2.977 -3.712 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -19.753 -4.282 -5.528 1.00 0.00 H new ATOM 419 N CYS A 24 -19.630 -6.966 -0.108 1.00 0.00 N ATOM 420 CA CYS A 24 -20.953 -7.443 -0.472 1.00 0.00 C ATOM 421 C CYS A 24 -21.649 -7.943 0.796 1.00 0.00 C ATOM 422 O CYS A 24 -21.600 -9.132 1.108 1.00 0.00 O ATOM 423 CB CYS A 24 -20.886 -8.526 -1.550 1.00 0.00 C ATOM 424 SG CYS A 24 -19.840 -9.967 -1.129 1.00 0.00 S ATOM 0 H CYS A 24 -19.368 -6.075 -0.529 1.00 0.00 H new ATOM 0 HA CYS A 24 -21.531 -6.626 -0.905 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -21.897 -8.877 -1.755 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -20.511 -8.079 -2.471 1.00 0.00 H new ATOM 0 HG CYS A 24 -19.432 -9.863 0.101 1.00 0.00 H new ATOM 429 N ARG A 25 -22.280 -7.009 1.493 1.00 0.00 N ATOM 430 CA ARG A 25 -22.984 -7.339 2.720 1.00 0.00 C ATOM 431 C ARG A 25 -24.261 -8.121 2.405 1.00 0.00 C ATOM 432 O ARG A 25 -24.799 -8.813 3.269 1.00 0.00 O ATOM 433 CB ARG A 25 -23.349 -6.076 3.503 1.00 0.00 C ATOM 434 CG ARG A 25 -23.242 -6.316 5.010 1.00 0.00 C ATOM 435 CD ARG A 25 -21.786 -6.243 5.476 1.00 0.00 C ATOM 436 NE ARG A 25 -21.666 -6.788 6.846 1.00 0.00 N ATOM 437 CZ ARG A 25 -20.630 -6.547 7.662 1.00 0.00 C ATOM 438 NH1 ARG A 25 -19.620 -5.769 7.250 1.00 0.00 N ATOM 439 NH2 ARG A 25 -20.605 -7.084 8.890 1.00 0.00 N ATOM 0 H ARG A 25 -22.318 -6.024 1.231 1.00 0.00 H new ATOM 0 HA ARG A 25 -22.319 -7.951 3.329 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -22.687 -5.260 3.213 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -24.364 -5.768 3.251 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -23.836 -5.573 5.543 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -23.658 -7.293 5.257 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -21.149 -6.806 4.794 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -21.440 -5.210 5.455 1.00 0.00 H new ATOM 0 HE ARG A 25 -22.418 -7.384 7.191 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -19.639 -5.360 6.316 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -18.832 -5.585 7.871 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -21.374 -7.676 9.204 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -19.817 -6.901 9.511 1.00 0.00 H new ATOM 453 N LEU A 26 -24.708 -7.988 1.165 1.00 0.00 N ATOM 454 CA LEU A 26 -25.911 -8.673 0.725 1.00 0.00 C ATOM 455 C LEU A 26 -25.605 -9.466 -0.547 1.00 0.00 C ATOM 456 O LEU A 26 -24.450 -9.567 -0.956 1.00 0.00 O ATOM 457 CB LEU A 26 -27.066 -7.682 0.569 1.00 0.00 C ATOM 458 CG LEU A 26 -26.677 -6.255 0.176 1.00 0.00 C ATOM 459 CD1 LEU A 26 -27.604 -5.715 -0.916 1.00 0.00 C ATOM 460 CD2 LEU A 26 -26.640 -5.340 1.402 1.00 0.00 C ATOM 0 H LEU A 26 -24.258 -7.415 0.451 1.00 0.00 H new ATOM 0 HA LEU A 26 -26.237 -9.391 1.478 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -27.753 -8.070 -0.183 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -27.614 -7.642 1.510 1.00 0.00 H new ATOM 0 HG LEU A 26 -25.670 -6.277 -0.240 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -27.306 -4.700 -1.177 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -27.536 -6.351 -1.798 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -28.631 -5.709 -0.551 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -26.361 -4.332 1.095 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -27.625 -5.318 1.869 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -25.908 -5.718 2.116 1.00 0.00 H new ATOM 472 N ASN A 27 -26.660 -10.009 -1.137 1.00 0.00 N ATOM 473 CA ASN A 27 -26.518 -10.789 -2.354 1.00 0.00 C ATOM 474 C ASN A 27 -25.791 -9.953 -3.409 1.00 0.00 C ATOM 475 O ASN A 27 -25.846 -8.725 -3.379 1.00 0.00 O ATOM 476 CB ASN A 27 -27.885 -11.180 -2.920 1.00 0.00 C ATOM 477 CG ASN A 27 -27.961 -12.686 -3.179 1.00 0.00 C ATOM 478 OD1 ASN A 27 -28.141 -13.488 -2.279 1.00 0.00 O ATOM 479 ND2 ASN A 27 -27.814 -13.023 -4.457 1.00 0.00 N ATOM 0 H ASN A 27 -27.617 -9.924 -0.794 1.00 0.00 H new ATOM 0 HA ASN A 27 -25.956 -11.691 -2.113 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -28.669 -10.888 -2.221 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -28.067 -10.638 -3.848 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -27.849 -14.004 -4.733 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -27.666 -12.300 -5.161 1.00 0.00 H new ATOM 486 N LEU A 28 -25.126 -10.653 -4.317 1.00 0.00 N ATOM 487 CA LEU A 28 -24.389 -9.991 -5.379 1.00 0.00 C ATOM 488 C LEU A 28 -24.883 -10.504 -6.733 1.00 0.00 C ATOM 489 O LEU A 28 -25.958 -11.095 -6.823 1.00 0.00 O ATOM 490 CB LEU A 28 -22.883 -10.157 -5.171 1.00 0.00 C ATOM 491 CG LEU A 28 -21.999 -9.047 -5.743 1.00 0.00 C ATOM 492 CD1 LEU A 28 -21.498 -8.118 -4.635 1.00 0.00 C ATOM 493 CD2 LEU A 28 -20.848 -9.631 -6.565 1.00 0.00 C ATOM 0 H LEU A 28 -25.083 -11.672 -4.339 1.00 0.00 H new ATOM 0 HA LEU A 28 -24.573 -8.917 -5.358 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -22.691 -10.232 -4.101 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -22.577 -11.103 -5.617 1.00 0.00 H new ATOM 0 HG LEU A 28 -22.604 -8.444 -6.420 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -20.872 -7.338 -5.069 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -22.349 -7.661 -4.131 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -20.915 -8.692 -3.915 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -20.235 -8.821 -6.960 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -20.236 -10.272 -5.930 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -21.251 -10.217 -7.391 1.00 0.00 H new ATOM 505 N GLY A 29 -24.073 -10.260 -7.754 1.00 0.00 N ATOM 506 CA GLY A 29 -24.414 -10.690 -9.099 1.00 0.00 C ATOM 507 C GLY A 29 -24.469 -12.216 -9.189 1.00 0.00 C ATOM 508 O GLY A 29 -24.366 -12.958 -8.211 1.00 0.00 O ATOM 0 H GLY A 29 -23.182 -9.770 -7.676 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -25.378 -10.270 -9.385 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -23.677 -10.307 -9.805 1.00 0.00 H new ATOM 512 N PRO A 30 -24.641 -12.708 -10.431 1.00 0.00 N ATOM 513 CA PRO A 30 -24.875 -14.155 -10.681 1.00 0.00 C ATOM 514 C PRO A 30 -23.757 -15.158 -10.237 1.00 0.00 C ATOM 515 O PRO A 30 -23.576 -16.082 -11.028 1.00 0.00 O ATOM 516 CB PRO A 30 -25.171 -14.143 -12.198 1.00 0.00 C ATOM 517 CG PRO A 30 -24.449 -12.910 -12.757 1.00 0.00 C ATOM 518 CD PRO A 30 -24.546 -11.870 -11.639 1.00 0.00 C ATOM 0 HA PRO A 30 -25.675 -14.556 -10.058 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -24.811 -15.055 -12.673 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -26.243 -14.087 -12.386 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -23.411 -13.135 -13.001 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -24.922 -12.554 -13.672 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -23.672 -11.219 -11.614 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -25.419 -11.228 -11.757 1.00 0.00 H new ATOM 526 N ALA A 31 -23.090 -15.001 -9.103 1.00 0.00 N ATOM 527 CA ALA A 31 -22.061 -15.945 -8.702 1.00 0.00 C ATOM 528 C ALA A 31 -21.592 -15.612 -7.284 1.00 0.00 C ATOM 529 O ALA A 31 -20.419 -15.787 -6.958 1.00 0.00 O ATOM 530 CB ALA A 31 -20.916 -15.913 -9.718 1.00 0.00 C ATOM 0 H ALA A 31 -23.242 -14.233 -8.449 1.00 0.00 H new ATOM 0 HA ALA A 31 -22.457 -16.961 -8.687 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.143 -16.621 -9.418 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -21.296 -16.186 -10.703 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -20.493 -14.909 -9.758 1.00 0.00 H new ATOM 536 N TRP A 32 -22.532 -15.137 -6.482 1.00 0.00 N ATOM 537 CA TRP A 32 -22.230 -14.777 -5.106 1.00 0.00 C ATOM 538 C TRP A 32 -23.437 -15.151 -4.244 1.00 0.00 C ATOM 539 O TRP A 32 -24.194 -16.058 -4.590 1.00 0.00 O ATOM 540 CB TRP A 32 -21.853 -13.298 -4.996 1.00 0.00 C ATOM 541 CG TRP A 32 -20.555 -13.043 -4.228 1.00 0.00 C ATOM 542 CD1 TRP A 32 -20.331 -13.186 -2.914 1.00 0.00 C ATOM 543 CD2 TRP A 32 -19.302 -12.591 -4.784 1.00 0.00 C ATOM 544 NE1 TRP A 32 -19.032 -12.860 -2.584 1.00 0.00 N ATOM 545 CE2 TRP A 32 -18.386 -12.487 -3.756 1.00 0.00 C ATOM 546 CE3 TRP A 32 -18.954 -12.279 -6.110 1.00 0.00 C ATOM 547 CZ2 TRP A 32 -17.063 -12.071 -3.949 1.00 0.00 C ATOM 548 CZ3 TRP A 32 -17.628 -11.866 -6.285 1.00 0.00 C ATOM 549 CH2 TRP A 32 -16.694 -11.756 -5.262 1.00 0.00 C ATOM 0 H TRP A 32 -23.503 -14.993 -6.757 1.00 0.00 H new ATOM 0 HA TRP A 32 -21.360 -15.327 -4.746 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -21.757 -12.882 -5.999 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -22.665 -12.762 -4.505 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -21.074 -13.515 -2.203 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -18.621 -12.888 -1.651 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -19.654 -12.352 -6.929 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -16.365 -11.997 -3.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -17.308 -11.615 -7.286 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -15.688 -11.429 -5.479 1.00 0.00 H new