USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 162 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 Set 1.1: A 26 CYS SG : rot 9:sc= -1.72 USER MOD Set 1.2: A 29 CYS SG : rot -51:sc= -1.56! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -12.5! C(o=-18!,f=-20!) USER MOD Set 1.4: A 39 CYS SG : rot 82:sc= -2.46 USER MOD Single : A 25 GLN : amide:sc= -0.14 X(o=-0.14,f=0.12) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.152) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 -19.130 9.610 -24.703 1.00 0.00 N ATOM 333 CA ASP A 22 -20.240 9.893 -23.810 1.00 0.00 C ATOM 334 C ASP A 22 -19.755 9.821 -22.361 1.00 0.00 C ATOM 335 O ASP A 22 -18.777 9.137 -22.063 1.00 0.00 O ATOM 336 CB ASP A 22 -21.362 8.868 -23.984 1.00 0.00 C ATOM 337 CG ASP A 22 -22.755 9.463 -24.194 1.00 0.00 C ATOM 338 OD1 ASP A 22 -22.813 10.639 -24.611 1.00 0.00 O ATOM 339 OD2 ASP A 22 -23.732 8.727 -23.932 1.00 0.00 O ATOM 0 HA ASP A 22 -20.619 10.887 -24.048 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -21.123 8.232 -24.836 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -21.387 8.226 -23.104 1.00 0.00 H new ATOM 344 N ARG A 23 -20.461 10.536 -21.498 1.00 0.00 N ATOM 345 CA ARG A 23 -20.115 10.561 -20.086 1.00 0.00 C ATOM 346 C ARG A 23 -20.272 9.166 -19.476 1.00 0.00 C ATOM 347 O ARG A 23 -19.838 8.925 -18.351 1.00 0.00 O ATOM 348 CB ARG A 23 -20.999 11.548 -19.320 1.00 0.00 C ATOM 349 CG ARG A 23 -20.502 11.727 -17.884 1.00 0.00 C ATOM 350 CD ARG A 23 -19.028 12.133 -17.861 1.00 0.00 C ATOM 351 NE ARG A 23 -18.789 13.112 -16.777 1.00 0.00 N ATOM 352 CZ ARG A 23 -17.598 13.315 -16.197 1.00 0.00 C ATOM 353 NH1 ARG A 23 -16.530 12.610 -16.592 1.00 0.00 N ATOM 354 NH2 ARG A 23 -17.475 14.226 -15.221 1.00 0.00 N ATOM 0 H ARG A 23 -21.271 11.103 -21.749 1.00 0.00 H new ATOM 0 HA ARG A 23 -19.077 10.882 -20.004 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -21.002 12.511 -19.830 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -22.028 11.189 -19.311 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -21.100 12.487 -17.380 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -20.636 10.797 -17.331 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -18.402 11.253 -17.712 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -18.746 12.565 -18.821 1.00 0.00 H new ATOM 0 HE ARG A 23 -19.580 13.667 -16.451 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -16.622 11.918 -17.335 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -15.624 12.766 -16.150 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -18.288 14.764 -14.920 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -16.569 14.381 -14.779 1.00 0.00 H new ATOM 368 N ASP A 24 -20.895 8.286 -20.246 1.00 0.00 N ATOM 369 CA ASP A 24 -21.113 6.922 -19.794 1.00 0.00 C ATOM 370 C ASP A 24 -20.591 5.949 -20.854 1.00 0.00 C ATOM 371 O ASP A 24 -21.130 4.856 -21.016 1.00 0.00 O ATOM 372 CB ASP A 24 -22.603 6.643 -19.590 1.00 0.00 C ATOM 373 CG ASP A 24 -22.948 5.871 -18.315 1.00 0.00 C ATOM 374 OD1 ASP A 24 -22.148 4.977 -17.959 1.00 0.00 O ATOM 375 OD2 ASP A 24 -24.001 6.190 -17.724 1.00 0.00 O ATOM 0 H ASP A 24 -21.255 8.490 -21.178 1.00 0.00 H new ATOM 0 HA ASP A 24 -20.588 6.791 -18.848 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -23.137 7.593 -19.577 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -22.973 6.082 -20.448 1.00 0.00 H new ATOM 380 N GLN A 25 -19.549 6.382 -21.547 1.00 0.00 N ATOM 381 CA GLN A 25 -18.949 5.563 -22.586 1.00 0.00 C ATOM 382 C GLN A 25 -17.525 5.165 -22.192 1.00 0.00 C ATOM 383 O GLN A 25 -17.033 5.567 -21.137 1.00 0.00 O ATOM 384 CB GLN A 25 -18.962 6.289 -23.933 1.00 0.00 C ATOM 385 CG GLN A 25 -19.561 5.403 -25.027 1.00 0.00 C ATOM 386 CD GLN A 25 -19.450 6.074 -26.398 1.00 0.00 C ATOM 387 OE1 GLN A 25 -19.127 7.245 -26.519 1.00 0.00 O ATOM 388 NE2 GLN A 25 -19.737 5.272 -27.418 1.00 0.00 N ATOM 0 H GLN A 25 -19.105 7.290 -21.409 1.00 0.00 H new ATOM 0 HA GLN A 25 -19.543 4.655 -22.694 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -19.540 7.210 -23.849 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -17.946 6.574 -24.206 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -19.045 4.443 -25.045 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -20.608 5.199 -24.802 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -20.000 4.302 -27.245 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -19.694 5.627 -28.373 1.00 0.00 H new ATOM 397 N CYS A 26 -16.902 4.381 -23.059 1.00 0.00 N ATOM 398 CA CYS A 26 -15.545 3.925 -22.815 1.00 0.00 C ATOM 399 C CYS A 26 -14.613 4.636 -23.799 1.00 0.00 C ATOM 400 O CYS A 26 -14.875 4.660 -25.000 1.00 0.00 O ATOM 401 CB CYS A 26 -15.431 2.402 -22.921 1.00 0.00 C ATOM 402 SG CYS A 26 -13.692 1.886 -22.688 1.00 0.00 S ATOM 0 H CYS A 26 -17.313 4.050 -23.932 1.00 0.00 H new ATOM 0 HA CYS A 26 -15.254 4.176 -21.795 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -16.063 1.929 -22.169 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -15.790 2.069 -23.895 1.00 0.00 H new ATOM 0 HG CYS A 26 -12.985 2.906 -22.300 1.00 0.00 H new ATOM 407 N ALA A 27 -13.546 5.199 -23.252 1.00 0.00 N ATOM 408 CA ALA A 27 -12.575 5.909 -24.067 1.00 0.00 C ATOM 409 C ALA A 27 -11.358 5.011 -24.302 1.00 0.00 C ATOM 410 O ALA A 27 -10.227 5.491 -24.343 1.00 0.00 O ATOM 411 CB ALA A 27 -12.202 7.227 -23.384 1.00 0.00 C ATOM 0 H ALA A 27 -13.332 5.178 -22.255 1.00 0.00 H new ATOM 0 HA ALA A 27 -12.998 6.154 -25.041 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -11.474 7.760 -23.995 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -13.095 7.841 -23.266 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.772 7.020 -22.404 1.00 0.00 H new ATOM 417 N TYR A 28 -11.634 3.723 -24.453 1.00 0.00 N ATOM 418 CA TYR A 28 -10.577 2.754 -24.683 1.00 0.00 C ATOM 419 C TYR A 28 -10.908 1.856 -25.877 1.00 0.00 C ATOM 420 O TYR A 28 -10.094 1.698 -26.784 1.00 0.00 O ATOM 421 CB TYR A 28 -10.507 1.898 -23.418 1.00 0.00 C ATOM 422 CG TYR A 28 -9.141 1.251 -23.178 1.00 0.00 C ATOM 423 CD1 TYR A 28 -8.098 2.006 -22.682 1.00 0.00 C ATOM 424 CD2 TYR A 28 -8.951 -0.087 -23.460 1.00 0.00 C ATOM 425 CE1 TYR A 28 -6.812 1.399 -22.456 1.00 0.00 C ATOM 426 CE2 TYR A 28 -7.666 -0.695 -23.235 1.00 0.00 C ATOM 427 CZ TYR A 28 -6.660 0.078 -22.744 1.00 0.00 C ATOM 428 OH TYR A 28 -5.445 -0.497 -22.532 1.00 0.00 O ATOM 0 H TYR A 28 -12.574 3.329 -24.420 1.00 0.00 H new ATOM 0 HA TYR A 28 -9.634 3.257 -24.899 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -10.760 2.518 -22.558 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -11.263 1.115 -23.480 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.246 3.053 -22.463 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -9.767 -0.678 -23.850 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.988 1.979 -22.067 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.504 -1.741 -23.451 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.483 -1.444 -22.781 1.00 0.00 H new ATOM 438 N CYS A 29 -12.104 1.289 -25.835 1.00 0.00 N ATOM 439 CA CYS A 29 -12.553 0.410 -26.902 1.00 0.00 C ATOM 440 C CYS A 29 -13.634 1.139 -27.703 1.00 0.00 C ATOM 441 O CYS A 29 -13.874 0.816 -28.865 1.00 0.00 O ATOM 442 CB CYS A 29 -13.054 -0.930 -26.358 1.00 0.00 C ATOM 443 SG CYS A 29 -14.486 -0.660 -25.250 1.00 0.00 S ATOM 0 H CYS A 29 -12.776 1.421 -25.079 1.00 0.00 H new ATOM 0 HA CYS A 29 -11.715 0.172 -27.557 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -13.340 -1.583 -27.183 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -12.254 -1.434 -25.816 1.00 0.00 H new ATOM 0 HG CYS A 29 -14.182 0.237 -24.359 1.00 0.00 H new ATOM 448 N LYS A 30 -14.256 2.111 -27.050 1.00 0.00 N ATOM 449 CA LYS A 30 -15.305 2.888 -27.687 1.00 0.00 C ATOM 450 C LYS A 30 -16.659 2.229 -27.415 1.00 0.00 C ATOM 451 O LYS A 30 -17.598 2.390 -28.193 1.00 0.00 O ATOM 452 CB LYS A 30 -15.002 3.079 -29.174 1.00 0.00 C ATOM 453 CG LYS A 30 -13.514 3.356 -29.400 1.00 0.00 C ATOM 454 CD LYS A 30 -13.310 4.671 -30.158 1.00 0.00 C ATOM 455 CE LYS A 30 -12.754 5.756 -29.234 1.00 0.00 C ATOM 456 NZ LYS A 30 -12.087 6.816 -30.023 1.00 0.00 N ATOM 0 H LYS A 30 -14.053 2.377 -26.087 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.347 3.891 -27.262 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -15.297 2.187 -29.726 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.593 3.907 -29.566 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -12.999 3.401 -28.440 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -13.069 2.535 -29.962 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -12.625 4.512 -30.991 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -14.258 5.001 -30.583 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -13.562 6.188 -28.643 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.045 5.316 -28.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.715 7.545 -29.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.304 6.402 -30.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.773 7.247 -30.675 1.00 0.00 H new ATOM 470 N GLU A 31 -16.716 1.503 -26.309 1.00 0.00 N ATOM 471 CA GLU A 31 -17.940 0.820 -25.924 1.00 0.00 C ATOM 472 C GLU A 31 -18.734 1.672 -24.933 1.00 0.00 C ATOM 473 O GLU A 31 -18.166 2.239 -24.001 1.00 0.00 O ATOM 474 CB GLU A 31 -17.637 -0.562 -25.341 1.00 0.00 C ATOM 475 CG GLU A 31 -18.904 -1.414 -25.262 1.00 0.00 C ATOM 476 CD GLU A 31 -19.265 -1.727 -23.809 1.00 0.00 C ATOM 477 OE1 GLU A 31 -19.991 -0.901 -23.213 1.00 0.00 O ATOM 478 OE2 GLU A 31 -18.807 -2.785 -23.325 1.00 0.00 O ATOM 0 H GLU A 31 -15.935 1.372 -25.667 1.00 0.00 H new ATOM 0 HA GLU A 31 -18.548 0.675 -26.817 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -16.894 -1.066 -25.959 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -17.205 -0.454 -24.346 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -19.730 -0.888 -25.740 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -18.756 -2.343 -25.812 1.00 0.00 H new ATOM 485 N LYS A 32 -20.037 1.736 -25.168 1.00 0.00 N ATOM 486 CA LYS A 32 -20.916 2.510 -24.307 1.00 0.00 C ATOM 487 C LYS A 32 -21.514 1.591 -23.239 1.00 0.00 C ATOM 488 O LYS A 32 -22.067 0.540 -23.558 1.00 0.00 O ATOM 489 CB LYS A 32 -21.964 3.250 -25.140 1.00 0.00 C ATOM 490 CG LYS A 32 -23.120 2.321 -25.518 1.00 0.00 C ATOM 491 CD LYS A 32 -23.859 2.841 -26.753 1.00 0.00 C ATOM 492 CE LYS A 32 -24.663 1.725 -27.421 1.00 0.00 C ATOM 493 NZ LYS A 32 -24.295 1.602 -28.849 1.00 0.00 N ATOM 0 H LYS A 32 -20.505 1.265 -25.942 1.00 0.00 H new ATOM 0 HA LYS A 32 -20.354 3.284 -23.784 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -22.346 4.101 -24.577 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -21.501 3.647 -26.044 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -22.737 1.319 -25.714 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -23.814 2.239 -24.682 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -24.527 3.653 -26.466 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -23.142 3.253 -27.463 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -24.479 0.780 -26.910 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -25.729 1.933 -27.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -24.851 0.839 -29.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -24.493 2.499 -29.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -23.282 1.381 -28.929 1.00 0.00 H new ATOM 507 N GLY A 33 -21.383 2.022 -21.993 1.00 0.00 N ATOM 508 CA GLY A 33 -21.904 1.252 -20.877 1.00 0.00 C ATOM 509 C GLY A 33 -20.880 1.168 -19.743 1.00 0.00 C ATOM 510 O GLY A 33 -21.226 1.333 -18.575 1.00 0.00 O ATOM 0 H GLY A 33 -20.924 2.894 -21.732 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -22.821 1.712 -20.510 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -22.163 0.248 -21.213 1.00 0.00 H new ATOM 514 N HIS A 34 -19.637 0.911 -20.128 1.00 0.00 N ATOM 515 CA HIS A 34 -18.561 0.804 -19.159 1.00 0.00 C ATOM 516 C HIS A 34 -17.539 1.917 -19.401 1.00 0.00 C ATOM 517 O HIS A 34 -17.458 2.460 -20.502 1.00 0.00 O ATOM 518 CB HIS A 34 -17.936 -0.592 -19.194 1.00 0.00 C ATOM 519 CG HIS A 34 -17.109 -0.864 -20.427 1.00 0.00 C ATOM 520 ND1 HIS A 34 -17.595 -1.565 -21.517 1.00 0.00 N ATOM 521 CD2 HIS A 34 -15.823 -0.521 -20.732 1.00 0.00 C ATOM 522 CE1 HIS A 34 -16.637 -1.636 -22.430 1.00 0.00 C ATOM 523 NE2 HIS A 34 -15.540 -0.989 -21.941 1.00 0.00 N ATOM 0 H HIS A 34 -19.353 0.774 -21.098 1.00 0.00 H new ATOM 0 HA HIS A 34 -18.959 0.936 -18.153 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -17.308 -0.720 -18.312 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -18.730 -1.336 -19.130 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -18.532 -1.960 -21.603 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -15.150 0.037 -20.097 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -16.712 -2.121 -23.392 1.00 0.00 H new ATOM 531 N TRP A 35 -16.785 2.223 -18.356 1.00 0.00 N ATOM 532 CA TRP A 35 -15.772 3.261 -18.441 1.00 0.00 C ATOM 533 C TRP A 35 -14.447 2.599 -18.826 1.00 0.00 C ATOM 534 O TRP A 35 -14.287 1.389 -18.672 1.00 0.00 O ATOM 535 CB TRP A 35 -15.687 4.053 -17.135 1.00 0.00 C ATOM 536 CG TRP A 35 -16.515 5.339 -17.132 1.00 0.00 C ATOM 537 CD1 TRP A 35 -17.811 5.487 -17.438 1.00 0.00 C ATOM 538 CD2 TRP A 35 -16.048 6.662 -16.792 1.00 0.00 C ATOM 539 NE1 TRP A 35 -18.212 6.803 -17.322 1.00 0.00 N ATOM 540 CE2 TRP A 35 -17.105 7.539 -16.916 1.00 0.00 C ATOM 541 CE3 TRP A 35 -14.774 7.102 -16.393 1.00 0.00 C ATOM 542 CZ2 TRP A 35 -16.997 8.912 -16.660 1.00 0.00 C ATOM 543 CZ3 TRP A 35 -14.682 8.476 -16.140 1.00 0.00 C ATOM 544 CH2 TRP A 35 -15.737 9.373 -16.261 1.00 0.00 C ATOM 0 H TRP A 35 -16.855 1.770 -17.445 1.00 0.00 H new ATOM 0 HA TRP A 35 -16.032 3.991 -19.207 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -16.019 3.417 -16.314 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -14.644 4.304 -16.942 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -18.461 4.678 -17.738 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -19.148 7.168 -17.501 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -13.932 6.433 -16.290 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -17.840 9.579 -16.765 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -13.724 8.866 -15.829 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -15.585 10.421 -16.048 1.00 0.00 H new ATOM 555 N ALA A 36 -13.533 3.420 -19.319 1.00 0.00 N ATOM 556 CA ALA A 36 -12.228 2.930 -19.726 1.00 0.00 C ATOM 557 C ALA A 36 -11.529 2.291 -18.525 1.00 0.00 C ATOM 558 O ALA A 36 -10.790 1.320 -18.676 1.00 0.00 O ATOM 559 CB ALA A 36 -11.416 4.077 -20.330 1.00 0.00 C ATOM 0 H ALA A 36 -13.670 4.423 -19.446 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.330 2.163 -20.494 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.437 3.708 -20.635 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.940 4.476 -21.198 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.292 4.865 -19.587 1.00 0.00 H new ATOM 565 N LYS A 37 -11.789 2.862 -17.357 1.00 0.00 N ATOM 566 CA LYS A 37 -11.195 2.361 -16.130 1.00 0.00 C ATOM 567 C LYS A 37 -11.769 0.977 -15.818 1.00 0.00 C ATOM 568 O LYS A 37 -11.284 0.287 -14.923 1.00 0.00 O ATOM 569 CB LYS A 37 -11.375 3.371 -14.996 1.00 0.00 C ATOM 570 CG LYS A 37 -10.386 4.530 -15.131 1.00 0.00 C ATOM 571 CD LYS A 37 -10.952 5.632 -16.029 1.00 0.00 C ATOM 572 CE LYS A 37 -10.702 7.015 -15.423 1.00 0.00 C ATOM 573 NZ LYS A 37 -9.766 7.789 -16.269 1.00 0.00 N ATOM 0 H LYS A 37 -12.403 3.667 -17.235 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.118 2.240 -16.250 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.395 3.756 -15.006 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.230 2.875 -14.036 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -10.162 4.938 -14.145 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -9.447 4.165 -15.546 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.492 5.575 -17.015 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -12.022 5.480 -16.167 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.645 7.553 -15.328 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.292 6.910 -14.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.607 8.725 -15.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.861 7.282 -16.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.172 7.905 -17.219 1.00 0.00 H new ATOM 587 N ASP A 38 -12.793 0.613 -16.575 1.00 0.00 N ATOM 588 CA ASP A 38 -13.439 -0.676 -16.390 1.00 0.00 C ATOM 589 C ASP A 38 -13.548 -1.384 -17.743 1.00 0.00 C ATOM 590 O ASP A 38 -14.405 -2.247 -17.927 1.00 0.00 O ATOM 591 CB ASP A 38 -14.852 -0.509 -15.829 1.00 0.00 C ATOM 592 CG ASP A 38 -15.248 -1.530 -14.760 1.00 0.00 C ATOM 593 OD1 ASP A 38 -15.507 -2.689 -15.150 1.00 0.00 O ATOM 594 OD2 ASP A 38 -15.281 -1.129 -13.576 1.00 0.00 O ATOM 0 H ASP A 38 -13.192 1.187 -17.318 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.840 -1.257 -15.689 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -14.943 0.491 -15.406 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -15.564 -0.573 -16.652 1.00 0.00 H new ATOM 599 N CYS A 39 -12.669 -0.992 -18.653 1.00 0.00 N ATOM 600 CA CYS A 39 -12.656 -1.579 -19.982 1.00 0.00 C ATOM 601 C CYS A 39 -12.241 -3.047 -19.855 1.00 0.00 C ATOM 602 O CYS A 39 -11.258 -3.362 -19.189 1.00 0.00 O ATOM 603 CB CYS A 39 -11.739 -0.807 -20.932 1.00 0.00 C ATOM 604 SG CYS A 39 -11.953 -1.419 -22.644 1.00 0.00 S ATOM 0 H CYS A 39 -11.961 -0.275 -18.496 1.00 0.00 H new ATOM 0 HA CYS A 39 -13.653 -1.521 -20.418 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -11.968 0.258 -20.886 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -10.700 -0.923 -20.623 1.00 0.00 H new ATOM 0 HG CYS A 39 -13.000 -0.861 -23.177 1.00 0.00 H new ATOM 609 N PRO A 40 -13.034 -3.927 -20.524 1.00 0.00 N ATOM 610 CA PRO A 40 -12.759 -5.354 -20.492 1.00 0.00 C ATOM 611 C PRO A 40 -11.563 -5.702 -21.381 1.00 0.00 C ATOM 612 O PRO A 40 -11.185 -6.867 -21.489 1.00 0.00 O ATOM 613 CB PRO A 40 -14.050 -6.014 -20.949 1.00 0.00 C ATOM 614 CG PRO A 40 -14.844 -4.929 -21.660 1.00 0.00 C ATOM 615 CD PRO A 40 -14.207 -3.590 -21.324 1.00 0.00 C ATOM 0 HA PRO A 40 -12.477 -5.706 -19.500 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -13.846 -6.850 -21.618 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -14.606 -6.413 -20.101 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -14.838 -5.095 -22.737 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -15.886 -4.947 -21.341 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -13.928 -3.047 -22.227 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -14.895 -2.953 -20.769 1.00 0.00 H new ATOM 623 N LYS A 41 -11.003 -4.670 -21.995 1.00 0.00 N ATOM 624 CA LYS A 41 -9.858 -4.852 -22.871 1.00 0.00 C ATOM 625 C LYS A 41 -8.570 -4.677 -22.064 1.00 0.00 C ATOM 626 O LYS A 41 -7.506 -5.132 -22.479 1.00 0.00 O ATOM 627 CB LYS A 41 -9.957 -3.921 -24.081 1.00 0.00 C ATOM 628 CG LYS A 41 -8.811 -4.176 -25.063 1.00 0.00 C ATOM 629 CD LYS A 41 -9.092 -3.519 -26.417 1.00 0.00 C ATOM 630 CE LYS A 41 -7.944 -3.768 -27.395 1.00 0.00 C ATOM 631 NZ LYS A 41 -8.186 -5.000 -28.178 1.00 0.00 N ATOM 0 H LYS A 41 -11.321 -3.705 -21.903 1.00 0.00 H new ATOM 0 HA LYS A 41 -9.845 -5.864 -23.276 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -10.912 -4.072 -24.584 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -9.932 -2.883 -23.749 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -7.881 -3.785 -24.651 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -8.674 -5.249 -25.197 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -10.020 -3.914 -26.831 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.234 -2.447 -26.283 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.841 -2.917 -28.068 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.005 -3.857 -26.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.396 -5.153 -28.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -8.261 -5.812 -27.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -9.071 -4.902 -28.715 1.00 0.00 H new ATOM 645 N LYS A 42 -8.710 -4.016 -20.923 1.00 0.00 N ATOM 646 CA LYS A 42 -7.571 -3.775 -20.054 1.00 0.00 C ATOM 647 C LYS A 42 -6.947 -5.114 -19.655 1.00 0.00 C ATOM 648 O LYS A 42 -7.541 -5.879 -18.897 1.00 0.00 O ATOM 649 CB LYS A 42 -7.982 -2.909 -18.861 1.00 0.00 C ATOM 650 CG LYS A 42 -7.970 -1.424 -19.231 1.00 0.00 C ATOM 651 CD LYS A 42 -8.107 -0.547 -17.986 1.00 0.00 C ATOM 652 CE LYS A 42 -7.078 0.585 -17.997 1.00 0.00 C ATOM 653 NZ LYS A 42 -7.464 1.646 -17.039 1.00 0.00 N ATOM 0 H LYS A 42 -9.595 -3.640 -20.581 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.803 -3.209 -20.581 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.979 -3.196 -18.525 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.302 -3.085 -18.028 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -7.042 -1.182 -19.750 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.786 -1.211 -19.922 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -9.113 -0.129 -17.940 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.974 -1.156 -17.092 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -6.095 0.193 -17.738 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -7.000 1.004 -19.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -6.667 2.301 -16.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -8.283 2.168 -17.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -7.713 1.215 -16.126 1.00 0.00 H new