USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=7 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= -1.35 USER MOD Set 1.2: A 29 CYS SG : rot -53:sc= -5.08! USER MOD Set 1.3: A 34 HIS :FLIP no HE2:sc= -5.13! C(o=-15!,f=-14!) USER MOD Set 1.4: A 39 CYS SG : rot 99:sc= -2.41 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.03) 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+ 170:sc=-0.00216 (180deg=-0.126) USER MOD Single : A 42 LYS NZ :NH3+ -149:sc= -0.677 (180deg=-1.43) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 -18.818 9.999 -24.574 1.00 0.00 N ATOM 333 CA ASP A 22 -19.949 10.302 -23.714 1.00 0.00 C ATOM 334 C ASP A 22 -19.559 10.047 -22.256 1.00 0.00 C ATOM 335 O ASP A 22 -18.571 9.367 -21.984 1.00 0.00 O ATOM 336 CB ASP A 22 -21.147 9.409 -24.045 1.00 0.00 C ATOM 337 CG ASP A 22 -22.496 10.129 -24.098 1.00 0.00 C ATOM 338 OD1 ASP A 22 -22.859 10.730 -23.064 1.00 0.00 O ATOM 339 OD2 ASP A 22 -23.133 10.062 -25.171 1.00 0.00 O ATOM 0 HA ASP A 22 -20.222 11.346 -23.871 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -20.969 8.931 -25.008 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -21.205 8.615 -23.301 1.00 0.00 H new ATOM 344 N ARG A 23 -20.355 10.608 -21.357 1.00 0.00 N ATOM 345 CA ARG A 23 -20.106 10.450 -19.935 1.00 0.00 C ATOM 346 C ARG A 23 -20.261 8.983 -19.527 1.00 0.00 C ATOM 347 O ARG A 23 -19.907 8.604 -18.412 1.00 0.00 O ATOM 348 CB ARG A 23 -21.067 11.307 -19.109 1.00 0.00 C ATOM 349 CG ARG A 23 -20.701 11.264 -17.624 1.00 0.00 C ATOM 350 CD ARG A 23 -19.268 11.752 -17.398 1.00 0.00 C ATOM 351 NE ARG A 23 -19.154 12.390 -16.067 1.00 0.00 N ATOM 352 CZ ARG A 23 -17.993 12.605 -15.435 1.00 0.00 C ATOM 353 NH1 ARG A 23 -16.839 12.235 -16.007 1.00 0.00 N ATOM 354 NH2 ARG A 23 -17.985 13.190 -14.230 1.00 0.00 N ATOM 0 H ARG A 23 -21.173 11.173 -21.587 1.00 0.00 H new ATOM 0 HA ARG A 23 -19.085 10.778 -19.739 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -21.039 12.337 -19.465 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -22.088 10.950 -19.246 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -21.394 11.885 -17.057 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -20.806 10.246 -17.249 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -18.574 10.914 -17.469 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -18.990 12.463 -18.176 1.00 0.00 H new ATOM 0 HE ARG A 23 -20.013 12.684 -15.602 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -16.844 11.789 -16.924 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -15.955 12.399 -15.525 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -18.863 13.472 -13.794 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -17.101 13.354 -13.748 1.00 0.00 H new ATOM 368 N ASP A 24 -20.791 8.199 -20.455 1.00 0.00 N ATOM 369 CA ASP A 24 -20.999 6.782 -20.206 1.00 0.00 C ATOM 370 C ASP A 24 -20.451 5.976 -21.386 1.00 0.00 C ATOM 371 O ASP A 24 -20.946 4.890 -21.682 1.00 0.00 O ATOM 372 CB ASP A 24 -22.486 6.460 -20.062 1.00 0.00 C ATOM 373 CG ASP A 24 -23.048 6.610 -18.647 1.00 0.00 C ATOM 374 OD1 ASP A 24 -22.923 7.729 -18.103 1.00 0.00 O ATOM 375 OD2 ASP A 24 -23.588 5.603 -18.140 1.00 0.00 O ATOM 0 H ASP A 24 -21.082 8.518 -21.379 1.00 0.00 H new ATOM 0 HA ASP A 24 -20.484 6.523 -19.281 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -23.049 7.111 -20.731 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -22.654 5.436 -20.397 1.00 0.00 H new ATOM 380 N GLN A 25 -19.439 6.540 -22.027 1.00 0.00 N ATOM 381 CA GLN A 25 -18.819 5.888 -23.168 1.00 0.00 C ATOM 382 C GLN A 25 -17.347 5.591 -22.876 1.00 0.00 C ATOM 383 O GLN A 25 -16.582 6.496 -22.547 1.00 0.00 O ATOM 384 CB GLN A 25 -18.967 6.737 -24.432 1.00 0.00 C ATOM 385 CG GLN A 25 -19.637 5.940 -25.553 1.00 0.00 C ATOM 386 CD GLN A 25 -19.005 6.264 -26.909 1.00 0.00 C ATOM 387 OE1 GLN A 25 -18.027 5.666 -27.327 1.00 0.00 O ATOM 388 NE2 GLN A 25 -19.617 7.241 -27.572 1.00 0.00 N ATOM 0 H GLN A 25 -19.032 7.442 -21.778 1.00 0.00 H new ATOM 0 HA GLN A 25 -19.332 4.942 -23.343 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -19.557 7.626 -24.210 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -17.986 7.080 -24.761 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -19.545 4.873 -25.351 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -20.702 6.169 -25.580 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -20.432 7.701 -27.165 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -19.272 7.530 -28.487 1.00 0.00 H new ATOM 397 N CYS A 26 -16.996 4.320 -23.006 1.00 0.00 N ATOM 398 CA CYS A 26 -15.629 3.893 -22.760 1.00 0.00 C ATOM 399 C CYS A 26 -14.709 4.648 -23.722 1.00 0.00 C ATOM 400 O CYS A 26 -14.983 4.722 -24.919 1.00 0.00 O ATOM 401 CB CYS A 26 -15.477 2.377 -22.896 1.00 0.00 C ATOM 402 SG CYS A 26 -13.723 1.901 -22.674 1.00 0.00 S ATOM 0 H CYS A 26 -17.634 3.572 -23.278 1.00 0.00 H new ATOM 0 HA CYS A 26 -15.351 4.129 -21.733 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -16.096 1.873 -22.154 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -15.829 2.054 -23.876 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.042 2.931 -22.267 1.00 0.00 H new ATOM 407 N ALA A 27 -13.636 5.187 -23.164 1.00 0.00 N ATOM 408 CA ALA A 27 -12.674 5.933 -23.958 1.00 0.00 C ATOM 409 C ALA A 27 -11.440 5.063 -24.206 1.00 0.00 C ATOM 410 O ALA A 27 -10.315 5.562 -24.212 1.00 0.00 O ATOM 411 CB ALA A 27 -12.331 7.243 -23.247 1.00 0.00 C ATOM 0 H ALA A 27 -13.411 5.122 -22.171 1.00 0.00 H new ATOM 0 HA ALA A 27 -13.096 6.191 -24.929 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -11.610 7.802 -23.843 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -13.236 7.837 -23.122 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.902 7.025 -22.269 1.00 0.00 H new ATOM 417 N TYR A 28 -11.692 3.778 -24.404 1.00 0.00 N ATOM 418 CA TYR A 28 -10.615 2.833 -24.652 1.00 0.00 C ATOM 419 C TYR A 28 -10.935 1.938 -25.850 1.00 0.00 C ATOM 420 O TYR A 28 -10.119 1.796 -26.759 1.00 0.00 O ATOM 421 CB TYR A 28 -10.517 1.966 -23.395 1.00 0.00 C ATOM 422 CG TYR A 28 -9.117 1.407 -23.133 1.00 0.00 C ATOM 423 CD1 TYR A 28 -8.065 2.265 -22.891 1.00 0.00 C ATOM 424 CD2 TYR A 28 -8.909 0.042 -23.139 1.00 0.00 C ATOM 425 CE1 TYR A 28 -6.748 1.738 -22.644 1.00 0.00 C ATOM 426 CE2 TYR A 28 -7.591 -0.485 -22.892 1.00 0.00 C ATOM 427 CZ TYR A 28 -6.576 0.388 -22.658 1.00 0.00 C ATOM 428 OH TYR A 28 -5.332 -0.109 -22.425 1.00 0.00 O ATOM 0 H TYR A 28 -12.626 3.368 -24.398 1.00 0.00 H new ATOM 0 HA TYR A 28 -9.686 3.359 -24.871 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -10.828 2.557 -22.533 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -11.218 1.136 -23.483 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.229 3.332 -22.887 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -9.733 -0.630 -23.329 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.916 2.399 -22.452 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.414 -1.550 -22.893 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.358 -1.088 -22.464 1.00 0.00 H new ATOM 438 N CYS A 29 -12.127 1.358 -25.814 1.00 0.00 N ATOM 439 CA CYS A 29 -12.565 0.482 -26.886 1.00 0.00 C ATOM 440 C CYS A 29 -13.651 1.204 -27.684 1.00 0.00 C ATOM 441 O CYS A 29 -13.882 0.889 -28.851 1.00 0.00 O ATOM 442 CB CYS A 29 -13.052 -0.867 -26.351 1.00 0.00 C ATOM 443 SG CYS A 29 -14.504 -0.620 -25.264 1.00 0.00 S ATOM 0 H CYS A 29 -12.802 1.478 -25.059 1.00 0.00 H new ATOM 0 HA CYS A 29 -11.723 0.257 -27.541 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -13.315 -1.523 -27.181 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -12.252 -1.359 -25.797 1.00 0.00 H new ATOM 0 HG CYS A 29 -14.214 0.251 -24.343 1.00 0.00 H new ATOM 448 N LYS A 30 -14.289 2.159 -27.024 1.00 0.00 N ATOM 449 CA LYS A 30 -15.345 2.931 -27.659 1.00 0.00 C ATOM 450 C LYS A 30 -16.691 2.244 -27.410 1.00 0.00 C ATOM 451 O LYS A 30 -17.621 2.389 -28.201 1.00 0.00 O ATOM 452 CB LYS A 30 -15.033 3.150 -29.140 1.00 0.00 C ATOM 453 CG LYS A 30 -15.477 4.543 -29.593 1.00 0.00 C ATOM 454 CD LYS A 30 -14.379 5.231 -30.405 1.00 0.00 C ATOM 455 CE LYS A 30 -14.180 6.677 -29.943 1.00 0.00 C ATOM 456 NZ LYS A 30 -13.923 7.561 -31.102 1.00 0.00 N ATOM 0 H LYS A 30 -14.096 2.416 -26.056 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.406 3.927 -27.220 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -13.963 3.032 -29.311 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.538 2.391 -29.738 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -16.383 4.462 -30.194 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -15.725 5.150 -28.723 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -13.444 4.680 -30.300 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -14.641 5.216 -31.463 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -15.065 7.019 -29.407 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.344 6.730 -29.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -13.790 8.538 -30.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.065 7.244 -31.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -14.733 7.523 -31.754 1.00 0.00 H new ATOM 470 N GLU A 31 -16.751 1.513 -26.306 1.00 0.00 N ATOM 471 CA GLU A 31 -17.966 0.805 -25.943 1.00 0.00 C ATOM 472 C GLU A 31 -18.727 1.575 -24.862 1.00 0.00 C ATOM 473 O GLU A 31 -18.147 1.966 -23.850 1.00 0.00 O ATOM 474 CB GLU A 31 -17.654 -0.621 -25.484 1.00 0.00 C ATOM 475 CG GLU A 31 -17.026 -1.437 -26.615 1.00 0.00 C ATOM 476 CD GLU A 31 -18.102 -2.112 -27.467 1.00 0.00 C ATOM 477 OE1 GLU A 31 -19.064 -1.403 -27.834 1.00 0.00 O ATOM 478 OE2 GLU A 31 -17.939 -3.323 -27.733 1.00 0.00 O ATOM 0 H GLU A 31 -15.977 1.396 -25.651 1.00 0.00 H new ATOM 0 HA GLU A 31 -18.600 0.736 -26.827 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -16.975 -0.592 -24.632 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -18.570 -1.106 -25.146 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -16.416 -0.787 -27.242 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -16.361 -2.193 -26.197 1.00 0.00 H new ATOM 485 N LYS A 32 -20.013 1.770 -25.112 1.00 0.00 N ATOM 486 CA LYS A 32 -20.858 2.487 -24.173 1.00 0.00 C ATOM 487 C LYS A 32 -21.439 1.498 -23.160 1.00 0.00 C ATOM 488 O LYS A 32 -21.892 0.418 -23.532 1.00 0.00 O ATOM 489 CB LYS A 32 -21.919 3.299 -24.918 1.00 0.00 C ATOM 490 CG LYS A 32 -23.035 2.392 -25.444 1.00 0.00 C ATOM 491 CD LYS A 32 -23.441 2.789 -26.864 1.00 0.00 C ATOM 492 CE LYS A 32 -24.879 3.308 -26.898 1.00 0.00 C ATOM 493 NZ LYS A 32 -24.925 4.735 -26.508 1.00 0.00 N ATOM 0 H LYS A 32 -20.491 1.444 -25.952 1.00 0.00 H new ATOM 0 HA LYS A 32 -20.272 3.214 -23.611 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -22.341 4.051 -24.251 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -21.457 3.832 -25.749 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -22.700 1.355 -25.434 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -23.900 2.454 -24.784 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -22.764 3.557 -27.238 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -23.345 1.929 -27.527 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -25.293 3.185 -27.899 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -25.500 2.720 -26.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -25.909 5.071 -26.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -24.550 4.844 -25.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -24.349 5.294 -27.169 1.00 0.00 H new ATOM 507 N GLY A 33 -21.406 1.904 -21.899 1.00 0.00 N ATOM 508 CA GLY A 33 -21.924 1.069 -20.830 1.00 0.00 C ATOM 509 C GLY A 33 -20.907 0.939 -19.694 1.00 0.00 C ATOM 510 O GLY A 33 -21.284 0.846 -18.527 1.00 0.00 O ATOM 0 H GLY A 33 -21.028 2.801 -21.594 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -22.850 1.496 -20.446 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -22.167 0.081 -21.221 1.00 0.00 H new ATOM 514 N HIS A 34 -19.638 0.936 -20.075 1.00 0.00 N ATOM 515 CA HIS A 34 -18.565 0.821 -19.103 1.00 0.00 C ATOM 516 C HIS A 34 -17.546 1.938 -19.328 1.00 0.00 C ATOM 517 O HIS A 34 -17.520 2.557 -20.391 1.00 0.00 O ATOM 518 CB HIS A 34 -17.936 -0.573 -19.153 1.00 0.00 C ATOM 519 CG HIS A 34 -17.140 -0.844 -20.407 1.00 0.00 C ATOM 520 ND1 HIS A 34 -15.878 -0.466 -20.761 1.00 0.00 N flip ATOM 521 CD2 HIS A 34 -17.637 -1.583 -21.466 1.00 0.00 C flip ATOM 522 CE1 HIS A 34 -15.618 -0.949 -21.969 1.00 0.00 C flip ATOM 523 NE2 HIS A 34 -16.708 -1.641 -22.408 1.00 0.00 N flip ATOM 0 H HIS A 34 -19.329 1.011 -21.044 1.00 0.00 H new ATOM 0 HA HIS A 34 -18.967 0.941 -18.097 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -17.285 -0.698 -18.288 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -18.726 -1.320 -19.068 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -15.242 0.093 -20.193 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -18.616 -2.036 -21.516 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -14.695 -0.816 -22.515 1.00 0.00 H new ATOM 531 N TRP A 35 -16.729 2.165 -18.309 1.00 0.00 N ATOM 532 CA TRP A 35 -15.711 3.199 -18.382 1.00 0.00 C ATOM 533 C TRP A 35 -14.393 2.537 -18.793 1.00 0.00 C ATOM 534 O TRP A 35 -14.233 1.326 -18.650 1.00 0.00 O ATOM 535 CB TRP A 35 -15.609 3.963 -17.061 1.00 0.00 C ATOM 536 CG TRP A 35 -16.511 5.196 -16.983 1.00 0.00 C ATOM 537 CD1 TRP A 35 -17.767 5.328 -17.430 1.00 0.00 C ATOM 538 CD2 TRP A 35 -16.174 6.474 -16.403 1.00 0.00 C ATOM 539 NE1 TRP A 35 -18.262 6.593 -17.182 1.00 0.00 N ATOM 540 CE2 TRP A 35 -17.262 7.311 -16.536 1.00 0.00 C ATOM 541 CE3 TRP A 35 -14.987 6.907 -15.784 1.00 0.00 C ATOM 542 CZ2 TRP A 35 -17.273 8.633 -16.078 1.00 0.00 C ATOM 543 CZ3 TRP A 35 -15.014 8.231 -15.331 1.00 0.00 C ATOM 544 CH2 TRP A 35 -16.102 9.087 -15.459 1.00 0.00 C ATOM 0 H TRP A 35 -16.752 1.650 -17.429 1.00 0.00 H new ATOM 0 HA TRP A 35 -15.974 3.946 -19.131 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -15.862 3.289 -16.243 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -14.575 4.272 -16.911 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -18.323 4.544 -17.922 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -19.190 6.937 -17.428 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -14.124 6.269 -15.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -18.138 9.269 -16.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -14.127 8.615 -14.848 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -16.044 10.098 -15.083 1.00 0.00 H new ATOM 555 N ALA A 36 -13.486 3.360 -19.295 1.00 0.00 N ATOM 556 CA ALA A 36 -12.188 2.870 -19.727 1.00 0.00 C ATOM 557 C ALA A 36 -11.473 2.217 -18.543 1.00 0.00 C ATOM 558 O ALA A 36 -10.760 1.228 -18.711 1.00 0.00 O ATOM 559 CB ALA A 36 -11.381 4.022 -20.331 1.00 0.00 C ATOM 0 H ALA A 36 -13.624 4.364 -19.413 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.304 2.112 -20.501 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.408 3.654 -20.655 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.917 4.432 -21.187 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.243 4.802 -19.582 1.00 0.00 H new ATOM 565 N LYS A 37 -11.690 2.794 -17.370 1.00 0.00 N ATOM 566 CA LYS A 37 -11.077 2.280 -16.158 1.00 0.00 C ATOM 567 C LYS A 37 -11.687 0.919 -15.819 1.00 0.00 C ATOM 568 O LYS A 37 -11.206 0.223 -14.927 1.00 0.00 O ATOM 569 CB LYS A 37 -11.189 3.303 -15.025 1.00 0.00 C ATOM 570 CG LYS A 37 -10.102 4.373 -15.143 1.00 0.00 C ATOM 571 CD LYS A 37 -10.365 5.532 -14.178 1.00 0.00 C ATOM 572 CE LYS A 37 -9.385 6.680 -14.421 1.00 0.00 C ATOM 573 NZ LYS A 37 -8.343 6.703 -13.370 1.00 0.00 N ATOM 0 H LYS A 37 -12.282 3.613 -17.234 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.009 2.122 -16.310 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.172 3.774 -15.051 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.103 2.797 -14.063 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.128 3.932 -14.930 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.066 4.748 -16.166 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.387 5.889 -14.303 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.273 5.182 -13.150 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.920 6.568 -15.400 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.922 7.629 -14.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -7.686 7.489 -13.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.791 6.832 -12.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.820 5.804 -13.380 1.00 0.00 H new ATOM 587 N ASP A 38 -12.738 0.580 -16.550 1.00 0.00 N ATOM 588 CA ASP A 38 -13.420 -0.686 -16.339 1.00 0.00 C ATOM 589 C ASP A 38 -13.567 -1.412 -17.679 1.00 0.00 C ATOM 590 O ASP A 38 -14.418 -2.288 -17.824 1.00 0.00 O ATOM 591 CB ASP A 38 -14.820 -0.469 -15.763 1.00 0.00 C ATOM 592 CG ASP A 38 -15.252 -1.490 -14.709 1.00 0.00 C ATOM 593 OD1 ASP A 38 -15.037 -2.695 -14.965 1.00 0.00 O ATOM 594 OD2 ASP A 38 -15.787 -1.044 -13.671 1.00 0.00 O ATOM 0 H ASP A 38 -13.135 1.160 -17.290 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.829 -1.274 -15.637 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -14.864 0.527 -15.322 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -15.540 -0.488 -16.581 1.00 0.00 H new ATOM 599 N CYS A 39 -12.726 -1.018 -18.623 1.00 0.00 N ATOM 600 CA CYS A 39 -12.751 -1.620 -19.946 1.00 0.00 C ATOM 601 C CYS A 39 -12.372 -3.095 -19.810 1.00 0.00 C ATOM 602 O CYS A 39 -11.387 -3.430 -19.155 1.00 0.00 O ATOM 603 CB CYS A 39 -11.831 -0.882 -20.920 1.00 0.00 C ATOM 604 SG CYS A 39 -12.081 -1.517 -22.619 1.00 0.00 S ATOM 0 H CYS A 39 -12.023 -0.290 -18.499 1.00 0.00 H new ATOM 0 HA CYS A 39 -13.754 -1.541 -20.365 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -12.037 0.188 -20.889 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -10.791 -1.015 -20.622 1.00 0.00 H new ATOM 0 HG CYS A 39 -12.872 -0.716 -23.270 1.00 0.00 H new ATOM 609 N PRO A 40 -13.197 -3.962 -20.456 1.00 0.00 N ATOM 610 CA PRO A 40 -12.959 -5.395 -20.414 1.00 0.00 C ATOM 611 C PRO A 40 -11.787 -5.783 -21.318 1.00 0.00 C ATOM 612 O PRO A 40 -11.440 -6.959 -21.420 1.00 0.00 O ATOM 613 CB PRO A 40 -14.273 -6.026 -20.843 1.00 0.00 C ATOM 614 CG PRO A 40 -15.050 -4.929 -21.553 1.00 0.00 C ATOM 615 CD PRO A 40 -14.374 -3.603 -21.241 1.00 0.00 C ATOM 0 HA PRO A 40 -12.670 -5.744 -19.422 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -14.101 -6.874 -21.506 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -14.826 -6.401 -19.982 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -15.065 -5.106 -22.628 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -16.087 -4.917 -21.218 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -14.095 -3.076 -22.154 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -15.037 -2.943 -20.682 1.00 0.00 H new ATOM 623 N LYS A 41 -11.208 -4.772 -21.949 1.00 0.00 N ATOM 624 CA LYS A 41 -10.082 -4.992 -22.840 1.00 0.00 C ATOM 625 C LYS A 41 -8.779 -4.734 -22.081 1.00 0.00 C ATOM 626 O LYS A 41 -7.713 -5.186 -22.499 1.00 0.00 O ATOM 627 CB LYS A 41 -10.231 -4.152 -24.110 1.00 0.00 C ATOM 628 CG LYS A 41 -8.999 -4.290 -25.006 1.00 0.00 C ATOM 629 CD LYS A 41 -9.076 -3.329 -26.195 1.00 0.00 C ATOM 630 CE LYS A 41 -7.851 -3.478 -27.100 1.00 0.00 C ATOM 631 NZ LYS A 41 -7.884 -4.778 -27.806 1.00 0.00 N ATOM 0 H LYS A 41 -11.498 -3.798 -21.861 1.00 0.00 H new ATOM 0 HA LYS A 41 -10.057 -6.029 -23.173 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -11.120 -4.467 -24.657 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -10.376 -3.105 -23.843 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -8.099 -4.086 -24.427 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -8.920 -5.315 -25.367 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.982 -3.526 -26.768 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.143 -2.303 -25.834 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.826 -2.664 -27.825 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -6.941 -3.403 -26.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.145 -4.795 -28.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -7.716 -5.547 -27.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -8.815 -4.907 -28.252 1.00 0.00 H new ATOM 645 N LYS A 42 -8.906 -4.009 -20.981 1.00 0.00 N ATOM 646 CA LYS A 42 -7.751 -3.684 -20.160 1.00 0.00 C ATOM 647 C LYS A 42 -7.085 -4.979 -19.691 1.00 0.00 C ATOM 648 O LYS A 42 -7.642 -5.706 -18.871 1.00 0.00 O ATOM 649 CB LYS A 42 -8.152 -2.750 -19.017 1.00 0.00 C ATOM 650 CG LYS A 42 -7.873 -1.290 -19.379 1.00 0.00 C ATOM 651 CD LYS A 42 -7.902 -0.401 -18.133 1.00 0.00 C ATOM 652 CE LYS A 42 -7.357 0.995 -18.443 1.00 0.00 C ATOM 653 NZ LYS A 42 -8.255 2.036 -17.894 1.00 0.00 N ATOM 0 H LYS A 42 -9.791 -3.637 -20.638 1.00 0.00 H new ATOM 0 HA LYS A 42 -7.010 -3.136 -20.743 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.211 -2.877 -18.793 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.602 -3.016 -18.115 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -6.900 -1.211 -19.864 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.616 -0.941 -20.096 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -8.924 -0.322 -17.762 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.309 -0.859 -17.341 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -6.360 1.105 -18.017 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -7.259 1.122 -19.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -8.215 2.882 -18.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -9.230 1.675 -17.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -7.952 2.283 -16.930 1.00 0.00 H new