USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 136 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 146:sc= -3.03! USER MOD Set 1.2: A 29 CYS SG : rot -52:sc= -1.97 USER MOD Set 1.3: A 34 HIS : no HE2:sc= -6.66! C(o=-13!,f=-18!) USER MOD Set 1.4: A 39 CYS SG : rot 93:sc= -1.39 USER MOD Single : A 25 GLN : amide:sc= -0.485 X(o=-0.49,f=0) 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+ -138:sc= 0.148 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ -172:sc= -0.0226 (180deg=-0.145) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 33.807 -27.793 -19.085 1.00 0.00 N ATOM 333 CA ASP A 22 34.979 -28.234 -19.822 1.00 0.00 C ATOM 334 C ASP A 22 35.021 -29.763 -19.838 1.00 0.00 C ATOM 335 O ASP A 22 34.704 -30.406 -18.838 1.00 0.00 O ATOM 336 CB ASP A 22 36.266 -27.734 -19.163 1.00 0.00 C ATOM 337 CG ASP A 22 37.134 -26.831 -20.042 1.00 0.00 C ATOM 338 OD1 ASP A 22 37.354 -27.219 -21.210 1.00 0.00 O ATOM 339 OD2 ASP A 22 37.560 -25.776 -19.526 1.00 0.00 O ATOM 0 HA ASP A 22 34.911 -27.832 -20.833 1.00 0.00 H new ATOM 0 HB2 ASP A 22 36.004 -27.189 -18.256 1.00 0.00 H new ATOM 0 HB3 ASP A 22 36.859 -28.596 -18.857 1.00 0.00 H new ATOM 344 N ARG A 23 35.412 -30.301 -20.984 1.00 0.00 N ATOM 345 CA ARG A 23 35.498 -31.743 -21.142 1.00 0.00 C ATOM 346 C ARG A 23 36.608 -32.309 -20.255 1.00 0.00 C ATOM 347 O ARG A 23 36.748 -33.525 -20.130 1.00 0.00 O ATOM 348 CB ARG A 23 35.775 -32.120 -22.599 1.00 0.00 C ATOM 349 CG ARG A 23 34.488 -32.105 -23.425 1.00 0.00 C ATOM 350 CD ARG A 23 33.562 -33.254 -23.018 1.00 0.00 C ATOM 351 NE ARG A 23 33.588 -34.314 -24.050 1.00 0.00 N ATOM 352 CZ ARG A 23 32.798 -35.397 -24.035 1.00 0.00 C ATOM 353 NH1 ARG A 23 31.917 -35.570 -23.041 1.00 0.00 N ATOM 354 NH2 ARG A 23 32.892 -36.308 -25.013 1.00 0.00 N ATOM 0 H ARG A 23 35.673 -29.765 -21.812 1.00 0.00 H new ATOM 0 HA ARG A 23 34.540 -32.168 -20.844 1.00 0.00 H new ATOM 0 HB2 ARG A 23 36.494 -31.423 -23.028 1.00 0.00 H new ATOM 0 HB3 ARG A 23 36.227 -33.111 -22.642 1.00 0.00 H new ATOM 0 HG2 ARG A 23 33.975 -31.153 -23.288 1.00 0.00 H new ATOM 0 HG3 ARG A 23 34.731 -32.186 -24.485 1.00 0.00 H new ATOM 0 HD2 ARG A 23 33.876 -33.662 -22.057 1.00 0.00 H new ATOM 0 HD3 ARG A 23 32.545 -32.884 -22.890 1.00 0.00 H new ATOM 0 HE ARG A 23 34.248 -34.214 -24.821 1.00 0.00 H new ATOM 0 HH11 ARG A 23 31.847 -34.878 -22.295 1.00 0.00 H new ATOM 0 HH12 ARG A 23 31.316 -36.394 -23.030 1.00 0.00 H new ATOM 0 HH21 ARG A 23 33.565 -36.177 -25.769 1.00 0.00 H new ATOM 0 HH22 ARG A 23 32.291 -37.132 -25.002 1.00 0.00 H new ATOM 368 N ASP A 24 37.369 -31.401 -19.663 1.00 0.00 N ATOM 369 CA ASP A 24 38.463 -31.795 -18.791 1.00 0.00 C ATOM 370 C ASP A 24 38.313 -31.090 -17.442 1.00 0.00 C ATOM 371 O ASP A 24 39.299 -30.872 -16.739 1.00 0.00 O ATOM 372 CB ASP A 24 39.815 -31.394 -19.387 1.00 0.00 C ATOM 373 CG ASP A 24 40.885 -32.486 -19.351 1.00 0.00 C ATOM 374 OD1 ASP A 24 40.645 -33.538 -19.981 1.00 0.00 O ATOM 375 OD2 ASP A 24 41.921 -32.243 -18.694 1.00 0.00 O ATOM 0 H ASP A 24 37.250 -30.394 -19.770 1.00 0.00 H new ATOM 0 HA ASP A 24 38.428 -32.878 -18.674 1.00 0.00 H new ATOM 0 HB2 ASP A 24 39.663 -31.089 -20.422 1.00 0.00 H new ATOM 0 HB3 ASP A 24 40.188 -30.522 -18.849 1.00 0.00 H new ATOM 380 N GLN A 25 37.073 -30.751 -17.121 1.00 0.00 N ATOM 381 CA GLN A 25 36.782 -30.074 -15.869 1.00 0.00 C ATOM 382 C GLN A 25 36.062 -31.023 -14.909 1.00 0.00 C ATOM 383 O GLN A 25 35.851 -32.191 -15.227 1.00 0.00 O ATOM 384 CB GLN A 25 35.958 -28.807 -16.109 1.00 0.00 C ATOM 385 CG GLN A 25 36.798 -27.552 -15.865 1.00 0.00 C ATOM 386 CD GLN A 25 35.918 -26.378 -15.432 1.00 0.00 C ATOM 387 OE1 GLN A 25 35.400 -26.332 -14.327 1.00 0.00 O ATOM 388 NE2 GLN A 25 35.777 -25.436 -16.359 1.00 0.00 N ATOM 0 H GLN A 25 36.258 -30.933 -17.707 1.00 0.00 H new ATOM 0 HA GLN A 25 37.725 -29.773 -15.413 1.00 0.00 H new ATOM 0 HB2 GLN A 25 35.580 -28.803 -17.131 1.00 0.00 H new ATOM 0 HB3 GLN A 25 35.091 -28.802 -15.449 1.00 0.00 H new ATOM 0 HG2 GLN A 25 37.545 -27.754 -15.097 1.00 0.00 H new ATOM 0 HG3 GLN A 25 37.339 -27.290 -16.774 1.00 0.00 H new ATOM 0 HE21 GLN A 25 36.238 -25.537 -17.263 1.00 0.00 H new ATOM 0 HE22 GLN A 25 35.208 -24.612 -16.166 1.00 0.00 H new ATOM 397 N CYS A 26 35.707 -30.484 -13.750 1.00 0.00 N ATOM 398 CA CYS A 26 35.016 -31.268 -12.742 1.00 0.00 C ATOM 399 C CYS A 26 33.633 -30.651 -12.519 1.00 0.00 C ATOM 400 O CYS A 26 33.519 -29.464 -12.220 1.00 0.00 O ATOM 401 CB CYS A 26 35.819 -31.351 -11.442 1.00 0.00 C ATOM 402 SG CYS A 26 34.869 -32.272 -10.177 1.00 0.00 S ATOM 0 H CYS A 26 35.886 -29.514 -13.488 1.00 0.00 H new ATOM 0 HA CYS A 26 34.904 -32.295 -13.090 1.00 0.00 H new ATOM 0 HB2 CYS A 26 36.772 -31.847 -11.625 1.00 0.00 H new ATOM 0 HB3 CYS A 26 36.045 -30.348 -11.080 1.00 0.00 H new ATOM 0 HG CYS A 26 35.687 -32.951 -9.429 1.00 0.00 H new ATOM 407 N ALA A 27 32.617 -31.487 -12.672 1.00 0.00 N ATOM 408 CA ALA A 27 31.246 -31.041 -12.492 1.00 0.00 C ATOM 409 C ALA A 27 30.823 -31.280 -11.041 1.00 0.00 C ATOM 410 O ALA A 27 29.659 -31.570 -10.771 1.00 0.00 O ATOM 411 CB ALA A 27 30.337 -31.760 -13.491 1.00 0.00 C ATOM 0 H ALA A 27 32.716 -32.472 -12.919 1.00 0.00 H new ATOM 0 HA ALA A 27 31.162 -29.972 -12.688 1.00 0.00 H new ATOM 0 HB1 ALA A 27 29.309 -31.424 -13.355 1.00 0.00 H new ATOM 0 HB2 ALA A 27 30.661 -31.533 -14.507 1.00 0.00 H new ATOM 0 HB3 ALA A 27 30.392 -32.836 -13.324 1.00 0.00 H new ATOM 417 N TYR A 28 31.791 -31.149 -10.147 1.00 0.00 N ATOM 418 CA TYR A 28 31.534 -31.347 -8.730 1.00 0.00 C ATOM 419 C TYR A 28 32.064 -30.173 -7.906 1.00 0.00 C ATOM 420 O TYR A 28 31.293 -29.466 -7.259 1.00 0.00 O ATOM 421 CB TYR A 28 32.295 -32.616 -8.337 1.00 0.00 C ATOM 422 CG TYR A 28 31.739 -33.313 -7.095 1.00 0.00 C ATOM 423 CD1 TYR A 28 30.764 -34.281 -7.225 1.00 0.00 C ATOM 424 CD2 TYR A 28 32.213 -32.976 -5.844 1.00 0.00 C ATOM 425 CE1 TYR A 28 30.241 -34.939 -6.056 1.00 0.00 C ATOM 426 CE2 TYR A 28 31.690 -33.634 -4.674 1.00 0.00 C ATOM 427 CZ TYR A 28 30.731 -34.583 -4.838 1.00 0.00 C ATOM 428 OH TYR A 28 30.236 -35.204 -3.733 1.00 0.00 O ATOM 0 H TYR A 28 32.755 -30.908 -10.376 1.00 0.00 H new ATOM 0 HA TYR A 28 30.463 -31.426 -8.542 1.00 0.00 H new ATOM 0 HB2 TYR A 28 32.273 -33.314 -9.174 1.00 0.00 H new ATOM 0 HB3 TYR A 28 33.340 -32.361 -8.161 1.00 0.00 H new ATOM 0 HD1 TYR A 28 30.393 -34.545 -8.204 1.00 0.00 H new ATOM 0 HD2 TYR A 28 32.976 -32.219 -5.742 1.00 0.00 H new ATOM 0 HE1 TYR A 28 29.477 -35.698 -6.144 1.00 0.00 H new ATOM 0 HE2 TYR A 28 32.052 -33.379 -3.689 1.00 0.00 H new ATOM 0 HH TYR A 28 30.679 -34.850 -2.933 1.00 0.00 H new ATOM 438 N CYS A 29 33.377 -30.000 -7.959 1.00 0.00 N ATOM 439 CA CYS A 29 34.019 -28.921 -7.226 1.00 0.00 C ATOM 440 C CYS A 29 34.246 -27.754 -8.188 1.00 0.00 C ATOM 441 O CYS A 29 34.397 -26.611 -7.759 1.00 0.00 O ATOM 442 CB CYS A 29 35.322 -29.383 -6.570 1.00 0.00 C ATOM 443 SG CYS A 29 36.516 -29.911 -7.853 1.00 0.00 S ATOM 0 H CYS A 29 34.013 -30.588 -8.497 1.00 0.00 H new ATOM 0 HA CYS A 29 33.373 -28.596 -6.411 1.00 0.00 H new ATOM 0 HB2 CYS A 29 35.747 -28.573 -5.977 1.00 0.00 H new ATOM 0 HB3 CYS A 29 35.122 -30.208 -5.886 1.00 0.00 H new ATOM 0 HG CYS A 29 35.950 -30.774 -8.644 1.00 0.00 H new ATOM 448 N LYS A 30 34.262 -28.082 -9.472 1.00 0.00 N ATOM 449 CA LYS A 30 34.469 -27.075 -10.499 1.00 0.00 C ATOM 450 C LYS A 30 35.966 -26.941 -10.784 1.00 0.00 C ATOM 451 O LYS A 30 36.417 -25.912 -11.285 1.00 0.00 O ATOM 452 CB LYS A 30 33.799 -25.757 -10.100 1.00 0.00 C ATOM 453 CG LYS A 30 32.444 -26.011 -9.436 1.00 0.00 C ATOM 454 CD LYS A 30 31.338 -25.206 -10.120 1.00 0.00 C ATOM 455 CE LYS A 30 30.423 -26.118 -10.939 1.00 0.00 C ATOM 456 NZ LYS A 30 29.127 -25.453 -11.199 1.00 0.00 N ATOM 0 H LYS A 30 34.135 -29.031 -9.824 1.00 0.00 H new ATOM 0 HA LYS A 30 33.993 -27.380 -11.431 1.00 0.00 H new ATOM 0 HB2 LYS A 30 34.446 -25.208 -9.416 1.00 0.00 H new ATOM 0 HB3 LYS A 30 33.664 -25.131 -10.982 1.00 0.00 H new ATOM 0 HG2 LYS A 30 32.206 -27.074 -9.482 1.00 0.00 H new ATOM 0 HG3 LYS A 30 32.496 -25.741 -8.381 1.00 0.00 H new ATOM 0 HD2 LYS A 30 30.752 -24.676 -9.369 1.00 0.00 H new ATOM 0 HD3 LYS A 30 31.781 -24.451 -10.770 1.00 0.00 H new ATOM 0 HE2 LYS A 30 30.904 -26.372 -11.884 1.00 0.00 H new ATOM 0 HE3 LYS A 30 30.258 -27.053 -10.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 28.518 -26.086 -11.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 28.662 -25.232 -10.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 29.289 -24.573 -11.729 1.00 0.00 H new ATOM 470 N GLU A 31 36.696 -27.996 -10.451 1.00 0.00 N ATOM 471 CA GLU A 31 38.133 -28.009 -10.665 1.00 0.00 C ATOM 472 C GLU A 31 38.450 -28.399 -12.110 1.00 0.00 C ATOM 473 O GLU A 31 37.701 -29.149 -12.733 1.00 0.00 O ATOM 474 CB GLU A 31 38.825 -28.952 -9.677 1.00 0.00 C ATOM 475 CG GLU A 31 40.340 -28.947 -9.884 1.00 0.00 C ATOM 476 CD GLU A 31 40.779 -30.125 -10.757 1.00 0.00 C ATOM 477 OE1 GLU A 31 40.059 -30.402 -11.739 1.00 0.00 O ATOM 478 OE2 GLU A 31 41.825 -30.721 -10.419 1.00 0.00 O ATOM 0 H GLU A 31 36.319 -28.847 -10.035 1.00 0.00 H new ATOM 0 HA GLU A 31 38.517 -27.005 -10.488 1.00 0.00 H new ATOM 0 HB2 GLU A 31 38.593 -28.649 -8.656 1.00 0.00 H new ATOM 0 HB3 GLU A 31 38.440 -29.964 -9.804 1.00 0.00 H new ATOM 0 HG2 GLU A 31 40.643 -28.010 -10.352 1.00 0.00 H new ATOM 0 HG3 GLU A 31 40.843 -28.999 -8.918 1.00 0.00 H new ATOM 485 N LYS A 32 39.562 -27.872 -12.599 1.00 0.00 N ATOM 486 CA LYS A 32 39.990 -28.155 -13.959 1.00 0.00 C ATOM 487 C LYS A 32 41.228 -29.054 -13.924 1.00 0.00 C ATOM 488 O LYS A 32 42.278 -28.650 -13.429 1.00 0.00 O ATOM 489 CB LYS A 32 40.195 -26.854 -14.737 1.00 0.00 C ATOM 490 CG LYS A 32 40.217 -27.115 -16.245 1.00 0.00 C ATOM 491 CD LYS A 32 39.718 -25.894 -17.019 1.00 0.00 C ATOM 492 CE LYS A 32 40.877 -25.166 -17.704 1.00 0.00 C ATOM 493 NZ LYS A 32 40.394 -24.412 -18.881 1.00 0.00 N ATOM 0 H LYS A 32 40.180 -27.250 -12.078 1.00 0.00 H new ATOM 0 HA LYS A 32 39.215 -28.702 -14.496 1.00 0.00 H new ATOM 0 HB2 LYS A 32 39.396 -26.153 -14.497 1.00 0.00 H new ATOM 0 HB3 LYS A 32 41.131 -26.387 -14.431 1.00 0.00 H new ATOM 0 HG2 LYS A 32 41.231 -27.361 -16.561 1.00 0.00 H new ATOM 0 HG3 LYS A 32 39.593 -27.978 -16.478 1.00 0.00 H new ATOM 0 HD2 LYS A 32 38.988 -26.206 -17.766 1.00 0.00 H new ATOM 0 HD3 LYS A 32 39.207 -25.212 -16.339 1.00 0.00 H new ATOM 0 HE2 LYS A 32 41.353 -24.485 -16.999 1.00 0.00 H new ATOM 0 HE3 LYS A 32 41.635 -25.886 -18.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 41.065 -24.529 -19.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 39.461 -24.772 -19.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 40.317 -23.403 -18.639 1.00 0.00 H new ATOM 507 N GLY A 33 41.061 -30.256 -14.456 1.00 0.00 N ATOM 508 CA GLY A 33 42.152 -31.215 -14.493 1.00 0.00 C ATOM 509 C GLY A 33 41.647 -32.631 -14.204 1.00 0.00 C ATOM 510 O GLY A 33 41.946 -33.564 -14.947 1.00 0.00 O ATOM 0 H GLY A 33 40.187 -30.587 -14.865 1.00 0.00 H new ATOM 0 HA2 GLY A 33 42.631 -31.189 -15.472 1.00 0.00 H new ATOM 0 HA3 GLY A 33 42.909 -30.938 -13.760 1.00 0.00 H new ATOM 514 N HIS A 34 40.890 -32.746 -13.123 1.00 0.00 N ATOM 515 CA HIS A 34 40.341 -34.031 -12.727 1.00 0.00 C ATOM 516 C HIS A 34 38.842 -34.065 -13.034 1.00 0.00 C ATOM 517 O HIS A 34 38.201 -33.021 -13.132 1.00 0.00 O ATOM 518 CB HIS A 34 40.652 -34.326 -11.259 1.00 0.00 C ATOM 519 CG HIS A 34 39.818 -33.533 -10.282 1.00 0.00 C ATOM 520 ND1 HIS A 34 40.337 -32.504 -9.516 1.00 0.00 N ATOM 521 CD2 HIS A 34 38.496 -33.627 -9.957 1.00 0.00 C ATOM 522 CE1 HIS A 34 39.363 -32.009 -8.765 1.00 0.00 C ATOM 523 NE2 HIS A 34 38.224 -32.706 -9.040 1.00 0.00 N ATOM 0 H HIS A 34 40.644 -31.970 -12.509 1.00 0.00 H new ATOM 0 HA HIS A 34 40.813 -34.826 -13.305 1.00 0.00 H new ATOM 0 HB2 HIS A 34 40.499 -35.389 -11.072 1.00 0.00 H new ATOM 0 HB3 HIS A 34 41.706 -34.119 -11.073 1.00 0.00 H new ATOM 0 HD1 HIS A 34 41.305 -32.181 -9.527 1.00 0.00 H new ATOM 0 HD2 HIS A 34 37.791 -34.331 -10.375 1.00 0.00 H new ATOM 0 HE1 HIS A 34 39.456 -31.197 -8.059 1.00 0.00 H new ATOM 531 N TRP A 35 38.328 -35.278 -13.177 1.00 0.00 N ATOM 532 CA TRP A 35 36.917 -35.462 -13.470 1.00 0.00 C ATOM 533 C TRP A 35 36.176 -35.635 -12.143 1.00 0.00 C ATOM 534 O TRP A 35 36.767 -36.050 -11.148 1.00 0.00 O ATOM 535 CB TRP A 35 36.704 -36.635 -14.430 1.00 0.00 C ATOM 536 CG TRP A 35 36.641 -36.229 -15.903 1.00 0.00 C ATOM 537 CD1 TRP A 35 37.436 -35.374 -16.559 1.00 0.00 C ATOM 538 CD2 TRP A 35 35.694 -36.701 -16.885 1.00 0.00 C ATOM 539 NE1 TRP A 35 37.074 -35.260 -17.886 1.00 0.00 N ATOM 540 CE2 TRP A 35 35.979 -36.092 -18.090 1.00 0.00 C ATOM 541 CE3 TRP A 35 34.630 -37.612 -16.759 1.00 0.00 C ATOM 542 CZ2 TRP A 35 35.249 -36.329 -19.261 1.00 0.00 C ATOM 543 CZ3 TRP A 35 33.909 -37.837 -17.938 1.00 0.00 C ATOM 544 CH2 TRP A 35 34.184 -37.232 -19.159 1.00 0.00 C ATOM 0 H TRP A 35 38.863 -36.142 -13.095 1.00 0.00 H new ATOM 0 HA TRP A 35 36.514 -34.589 -13.983 1.00 0.00 H new ATOM 0 HB2 TRP A 35 37.513 -37.353 -14.296 1.00 0.00 H new ATOM 0 HB3 TRP A 35 35.778 -37.145 -14.164 1.00 0.00 H new ATOM 0 HD1 TRP A 35 38.258 -34.840 -16.106 1.00 0.00 H new ATOM 0 HE1 TRP A 35 37.526 -34.674 -18.587 1.00 0.00 H new ATOM 0 HE3 TRP A 35 34.388 -38.100 -15.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 35.494 -35.841 -20.193 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 33.081 -38.529 -17.896 1.00 0.00 H new ATOM 0 HH2 TRP A 35 33.579 -37.457 -20.025 1.00 0.00 H new ATOM 555 N ALA A 36 34.893 -35.306 -12.171 1.00 0.00 N ATOM 556 CA ALA A 36 34.065 -35.420 -10.981 1.00 0.00 C ATOM 557 C ALA A 36 34.068 -36.872 -10.501 1.00 0.00 C ATOM 558 O ALA A 36 33.988 -37.131 -9.300 1.00 0.00 O ATOM 559 CB ALA A 36 32.655 -34.910 -11.290 1.00 0.00 C ATOM 0 H ALA A 36 34.406 -34.961 -12.998 1.00 0.00 H new ATOM 0 HA ALA A 36 34.464 -34.806 -10.174 1.00 0.00 H new ATOM 0 HB1 ALA A 36 32.034 -34.995 -10.398 1.00 0.00 H new ATOM 0 HB2 ALA A 36 32.705 -33.866 -11.599 1.00 0.00 H new ATOM 0 HB3 ALA A 36 32.221 -35.505 -12.093 1.00 0.00 H new ATOM 565 N LYS A 37 34.160 -37.780 -11.460 1.00 0.00 N ATOM 566 CA LYS A 37 34.175 -39.199 -11.150 1.00 0.00 C ATOM 567 C LYS A 37 35.426 -39.525 -10.332 1.00 0.00 C ATOM 568 O LYS A 37 35.536 -40.612 -9.767 1.00 0.00 O ATOM 569 CB LYS A 37 34.042 -40.029 -12.428 1.00 0.00 C ATOM 570 CG LYS A 37 32.576 -40.163 -12.845 1.00 0.00 C ATOM 571 CD LYS A 37 32.319 -39.461 -14.180 1.00 0.00 C ATOM 572 CE LYS A 37 32.407 -40.448 -15.345 1.00 0.00 C ATOM 573 NZ LYS A 37 33.780 -40.988 -15.465 1.00 0.00 N ATOM 0 H LYS A 37 34.225 -37.560 -12.454 1.00 0.00 H new ATOM 0 HA LYS A 37 33.314 -39.463 -10.536 1.00 0.00 H new ATOM 0 HB2 LYS A 37 34.611 -39.560 -13.231 1.00 0.00 H new ATOM 0 HB3 LYS A 37 34.471 -41.019 -12.269 1.00 0.00 H new ATOM 0 HG2 LYS A 37 32.313 -41.217 -12.928 1.00 0.00 H new ATOM 0 HG3 LYS A 37 31.935 -39.734 -12.075 1.00 0.00 H new ATOM 0 HD2 LYS A 37 31.333 -38.996 -14.166 1.00 0.00 H new ATOM 0 HD3 LYS A 37 33.047 -38.662 -14.320 1.00 0.00 H new ATOM 0 HE2 LYS A 37 31.701 -41.264 -15.192 1.00 0.00 H new ATOM 0 HE3 LYS A 37 32.123 -39.951 -16.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 33.857 -41.549 -16.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 34.461 -40.202 -15.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 33.988 -41.593 -14.645 1.00 0.00 H new ATOM 587 N ASP A 38 36.337 -38.564 -10.295 1.00 0.00 N ATOM 588 CA ASP A 38 37.576 -38.735 -9.557 1.00 0.00 C ATOM 589 C ASP A 38 37.845 -37.481 -8.722 1.00 0.00 C ATOM 590 O ASP A 38 38.998 -37.113 -8.502 1.00 0.00 O ATOM 591 CB ASP A 38 38.761 -38.935 -10.505 1.00 0.00 C ATOM 592 CG ASP A 38 39.715 -40.065 -10.118 1.00 0.00 C ATOM 593 OD1 ASP A 38 40.895 -39.975 -10.522 1.00 0.00 O ATOM 594 OD2 ASP A 38 39.245 -40.995 -9.428 1.00 0.00 O ATOM 0 H ASP A 38 36.241 -37.664 -10.765 1.00 0.00 H new ATOM 0 HA ASP A 38 37.470 -39.615 -8.922 1.00 0.00 H new ATOM 0 HB2 ASP A 38 38.377 -39.131 -11.506 1.00 0.00 H new ATOM 0 HB3 ASP A 38 39.326 -38.004 -10.557 1.00 0.00 H new ATOM 599 N CYS A 39 36.762 -36.860 -8.280 1.00 0.00 N ATOM 600 CA CYS A 39 36.866 -35.655 -7.475 1.00 0.00 C ATOM 601 C CYS A 39 37.374 -36.048 -6.086 1.00 0.00 C ATOM 602 O CYS A 39 36.872 -36.994 -5.481 1.00 0.00 O ATOM 603 CB CYS A 39 35.534 -34.905 -7.403 1.00 0.00 C ATOM 604 SG CYS A 39 35.767 -33.293 -6.569 1.00 0.00 S ATOM 0 H CYS A 39 35.807 -37.169 -8.464 1.00 0.00 H new ATOM 0 HA CYS A 39 37.572 -34.965 -7.938 1.00 0.00 H new ATOM 0 HB2 CYS A 39 35.140 -34.750 -8.407 1.00 0.00 H new ATOM 0 HB3 CYS A 39 34.800 -35.501 -6.861 1.00 0.00 H new ATOM 0 HG CYS A 39 35.997 -32.373 -7.459 1.00 0.00 H new ATOM 609 N PRO A 40 38.392 -35.282 -5.610 1.00 0.00 N ATOM 610 CA PRO A 40 38.975 -35.540 -4.304 1.00 0.00 C ATOM 611 C PRO A 40 38.046 -35.064 -3.185 1.00 0.00 C ATOM 612 O PRO A 40 38.376 -35.182 -2.006 1.00 0.00 O ATOM 613 CB PRO A 40 40.309 -34.812 -4.317 1.00 0.00 C ATOM 614 CG PRO A 40 40.219 -33.796 -5.444 1.00 0.00 C ATOM 615 CD PRO A 40 39.012 -34.154 -6.298 1.00 0.00 C ATOM 0 HA PRO A 40 39.118 -36.603 -4.111 1.00 0.00 H new ATOM 0 HB2 PRO A 40 40.495 -34.320 -3.362 1.00 0.00 H new ATOM 0 HB3 PRO A 40 41.132 -35.507 -4.483 1.00 0.00 H new ATOM 0 HG2 PRO A 40 40.117 -32.788 -5.042 1.00 0.00 H new ATOM 0 HG3 PRO A 40 41.129 -33.809 -6.044 1.00 0.00 H new ATOM 0 HD2 PRO A 40 38.323 -33.314 -6.381 1.00 0.00 H new ATOM 0 HD3 PRO A 40 39.310 -34.424 -7.311 1.00 0.00 H new