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 138:sc= -2.21 USER MOD Set 1.2: A 29 CYS SG : rot -52:sc= -3.39! USER MOD Set 1.3: A 34 HIS :FLIP no HE2:sc= -6.22 F(o=-15!,f=-13) USER MOD Set 1.4: A 39 CYS SG : rot 107:sc= -0.687 USER MOD Single : A 25 GLN : amide:sc= -1.38 K(o=-1.4,f=-4.9!) 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+ 169:sc= -0.0219 (180deg=-0.197) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 -19.350 9.608 -24.704 1.00 0.00 N ATOM 333 CA ASP A 22 -20.335 10.069 -23.741 1.00 0.00 C ATOM 334 C ASP A 22 -19.785 9.883 -22.326 1.00 0.00 C ATOM 335 O ASP A 22 -18.802 9.171 -22.126 1.00 0.00 O ATOM 336 CB ASP A 22 -21.633 9.267 -23.853 1.00 0.00 C ATOM 337 CG ASP A 22 -22.723 9.916 -24.708 1.00 0.00 C ATOM 338 OD1 ASP A 22 -22.631 11.146 -24.908 1.00 0.00 O ATOM 339 OD2 ASP A 22 -23.624 9.166 -25.144 1.00 0.00 O ATOM 0 HA ASP A 22 -20.541 11.119 -23.947 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -21.402 8.286 -24.269 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -22.028 9.103 -22.851 1.00 0.00 H new ATOM 344 N ARG A 23 -20.444 10.535 -21.379 1.00 0.00 N ATOM 345 CA ARG A 23 -20.033 10.451 -19.987 1.00 0.00 C ATOM 346 C ARG A 23 -20.269 9.038 -19.450 1.00 0.00 C ATOM 347 O ARG A 23 -19.865 8.720 -18.332 1.00 0.00 O ATOM 348 CB ARG A 23 -20.802 11.453 -19.124 1.00 0.00 C ATOM 349 CG ARG A 23 -20.256 12.870 -19.310 1.00 0.00 C ATOM 350 CD ARG A 23 -18.887 13.022 -18.641 1.00 0.00 C ATOM 351 NE ARG A 23 -19.031 12.936 -17.171 1.00 0.00 N ATOM 352 CZ ARG A 23 -18.001 12.830 -16.320 1.00 0.00 C ATOM 353 NH1 ARG A 23 -16.746 12.797 -16.789 1.00 0.00 N ATOM 354 NH2 ARG A 23 -18.226 12.757 -15.002 1.00 0.00 N ATOM 0 H ARG A 23 -21.260 11.124 -21.548 1.00 0.00 H new ATOM 0 HA ARG A 23 -18.970 10.689 -19.939 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -21.859 11.429 -19.388 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -20.729 11.166 -18.075 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -20.172 13.095 -20.373 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -20.954 13.591 -18.886 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -18.211 12.243 -18.995 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -18.443 13.979 -18.916 1.00 0.00 H new ATOM 0 HE ARG A 23 -19.973 12.959 -16.781 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -16.575 12.853 -17.793 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -15.962 12.716 -16.142 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -19.181 12.782 -14.646 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -17.442 12.676 -14.354 1.00 0.00 H new ATOM 368 N ASP A 24 -20.921 8.228 -20.271 1.00 0.00 N ATOM 369 CA ASP A 24 -21.214 6.856 -19.891 1.00 0.00 C ATOM 370 C ASP A 24 -20.648 5.906 -20.948 1.00 0.00 C ATOM 371 O ASP A 24 -21.133 4.787 -21.106 1.00 0.00 O ATOM 372 CB ASP A 24 -22.724 6.621 -19.804 1.00 0.00 C ATOM 373 CG ASP A 24 -23.504 6.947 -21.078 1.00 0.00 C ATOM 374 OD1 ASP A 24 -23.636 6.027 -21.913 1.00 0.00 O ATOM 375 OD2 ASP A 24 -23.950 8.109 -21.189 1.00 0.00 O ATOM 0 H ASP A 24 -21.255 8.495 -21.197 1.00 0.00 H new ATOM 0 HA ASP A 24 -20.762 6.672 -18.916 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -22.900 5.577 -19.546 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -23.124 7.223 -18.988 1.00 0.00 H new ATOM 380 N GLN A 25 -19.630 6.388 -21.647 1.00 0.00 N ATOM 381 CA GLN A 25 -18.993 5.596 -22.685 1.00 0.00 C ATOM 382 C GLN A 25 -17.570 5.221 -22.267 1.00 0.00 C ATOM 383 O GLN A 25 -17.094 5.649 -21.218 1.00 0.00 O ATOM 384 CB GLN A 25 -18.994 6.342 -24.021 1.00 0.00 C ATOM 385 CG GLN A 25 -20.250 6.015 -24.831 1.00 0.00 C ATOM 386 CD GLN A 25 -20.237 6.738 -26.180 1.00 0.00 C ATOM 387 OE1 GLN A 25 -20.983 7.672 -26.420 1.00 0.00 O ATOM 388 NE2 GLN A 25 -19.349 6.254 -27.043 1.00 0.00 N ATOM 0 H GLN A 25 -19.231 7.317 -21.514 1.00 0.00 H new ATOM 0 HA GLN A 25 -19.565 4.678 -22.819 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -18.942 7.416 -23.842 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -18.107 6.071 -24.594 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -20.313 4.939 -24.992 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -21.136 6.306 -24.267 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -18.755 5.469 -26.777 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -19.262 6.668 -27.971 1.00 0.00 H new ATOM 397 N CYS A 26 -16.931 4.423 -23.110 1.00 0.00 N ATOM 398 CA CYS A 26 -15.572 3.984 -22.842 1.00 0.00 C ATOM 399 C CYS A 26 -14.631 4.723 -23.797 1.00 0.00 C ATOM 400 O CYS A 26 -14.909 4.828 -24.991 1.00 0.00 O ATOM 401 CB CYS A 26 -15.433 2.465 -22.966 1.00 0.00 C ATOM 402 SG CYS A 26 -13.684 1.977 -22.747 1.00 0.00 S ATOM 0 H CYS A 26 -17.330 4.069 -23.980 1.00 0.00 H new ATOM 0 HA CYS A 26 -15.306 4.224 -21.813 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -16.053 1.972 -22.217 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -15.791 2.137 -23.942 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.620 0.912 -22.004 1.00 0.00 H new ATOM 407 N ALA A 27 -13.538 5.216 -23.234 1.00 0.00 N ATOM 408 CA ALA A 27 -12.555 5.942 -24.021 1.00 0.00 C ATOM 409 C ALA A 27 -11.342 5.043 -24.269 1.00 0.00 C ATOM 410 O ALA A 27 -10.204 5.509 -24.249 1.00 0.00 O ATOM 411 CB ALA A 27 -12.181 7.239 -23.299 1.00 0.00 C ATOM 0 H ALA A 27 -13.311 5.127 -22.243 1.00 0.00 H new ATOM 0 HA ALA A 27 -12.967 6.216 -24.992 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -11.444 7.784 -23.889 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -13.071 7.855 -23.172 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.761 7.003 -22.321 1.00 0.00 H new ATOM 417 N TYR A 28 -11.627 3.769 -24.499 1.00 0.00 N ATOM 418 CA TYR A 28 -10.574 2.801 -24.751 1.00 0.00 C ATOM 419 C TYR A 28 -10.917 1.919 -25.953 1.00 0.00 C ATOM 420 O TYR A 28 -10.120 1.793 -26.882 1.00 0.00 O ATOM 421 CB TYR A 28 -10.497 1.926 -23.498 1.00 0.00 C ATOM 422 CG TYR A 28 -9.092 1.405 -23.189 1.00 0.00 C ATOM 423 CD1 TYR A 28 -8.030 2.285 -23.114 1.00 0.00 C ATOM 424 CD2 TYR A 28 -8.885 0.057 -22.984 1.00 0.00 C ATOM 425 CE1 TYR A 28 -6.708 1.795 -22.823 1.00 0.00 C ATOM 426 CE2 TYR A 28 -7.563 -0.434 -22.693 1.00 0.00 C ATOM 427 CZ TYR A 28 -6.540 0.460 -22.626 1.00 0.00 C ATOM 428 OH TYR A 28 -5.291 -0.003 -22.351 1.00 0.00 O ATOM 0 H TYR A 28 -12.572 3.386 -24.516 1.00 0.00 H new ATOM 0 HA TYR A 28 -9.632 3.306 -24.967 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -10.857 2.500 -22.644 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -11.170 1.077 -23.618 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.191 3.341 -23.274 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -9.715 -0.631 -23.042 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.869 2.472 -22.763 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.388 -1.487 -22.532 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.321 -0.975 -22.233 1.00 0.00 H new ATOM 438 N CYS A 29 -12.104 1.332 -25.898 1.00 0.00 N ATOM 439 CA CYS A 29 -12.561 0.466 -26.970 1.00 0.00 C ATOM 440 C CYS A 29 -13.704 1.173 -27.703 1.00 0.00 C ATOM 441 O CYS A 29 -14.036 0.815 -28.833 1.00 0.00 O ATOM 442 CB CYS A 29 -12.983 -0.908 -26.447 1.00 0.00 C ATOM 443 SG CYS A 29 -14.447 -0.744 -25.363 1.00 0.00 S ATOM 0 H CYS A 29 -12.763 1.440 -25.127 1.00 0.00 H new ATOM 0 HA CYS A 29 -11.742 0.281 -27.666 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -13.212 -1.570 -27.283 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -12.161 -1.364 -25.895 1.00 0.00 H new ATOM 0 HG CYS A 29 -14.214 0.153 -24.452 1.00 0.00 H new ATOM 448 N LYS A 30 -14.273 2.161 -27.031 1.00 0.00 N ATOM 449 CA LYS A 30 -15.372 2.921 -27.604 1.00 0.00 C ATOM 450 C LYS A 30 -16.694 2.232 -27.264 1.00 0.00 C ATOM 451 O LYS A 30 -17.694 2.423 -27.955 1.00 0.00 O ATOM 452 CB LYS A 30 -15.154 3.129 -29.105 1.00 0.00 C ATOM 453 CG LYS A 30 -15.538 4.550 -29.523 1.00 0.00 C ATOM 454 CD LYS A 30 -14.340 5.286 -30.125 1.00 0.00 C ATOM 455 CE LYS A 30 -13.769 6.305 -29.136 1.00 0.00 C ATOM 456 NZ LYS A 30 -12.375 6.647 -29.493 1.00 0.00 N ATOM 0 H LYS A 30 -13.994 2.454 -26.095 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.412 3.920 -27.170 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -14.109 2.943 -29.354 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.749 2.408 -29.666 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -16.349 4.512 -30.250 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -15.910 5.099 -28.658 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -13.567 4.568 -30.399 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -14.643 5.793 -31.041 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -14.383 7.206 -29.138 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.803 5.898 -28.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -12.002 7.339 -28.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.790 5.788 -29.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.352 7.055 -30.449 1.00 0.00 H new ATOM 470 N GLU A 31 -16.658 1.445 -26.199 1.00 0.00 N ATOM 471 CA GLU A 31 -17.842 0.727 -25.759 1.00 0.00 C ATOM 472 C GLU A 31 -18.699 1.618 -24.858 1.00 0.00 C ATOM 473 O GLU A 31 -18.187 2.246 -23.933 1.00 0.00 O ATOM 474 CB GLU A 31 -17.462 -0.571 -25.045 1.00 0.00 C ATOM 475 CG GLU A 31 -18.704 -1.288 -24.510 1.00 0.00 C ATOM 476 CD GLU A 31 -19.460 -1.990 -25.639 1.00 0.00 C ATOM 477 OE1 GLU A 31 -20.230 -1.289 -26.330 1.00 0.00 O ATOM 478 OE2 GLU A 31 -19.252 -3.215 -25.785 1.00 0.00 O ATOM 0 H GLU A 31 -15.827 1.289 -25.628 1.00 0.00 H new ATOM 0 HA GLU A 31 -18.429 0.461 -26.638 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -16.928 -1.226 -25.734 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -16.782 -0.352 -24.222 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -18.410 -2.018 -23.755 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -19.361 -0.569 -24.020 1.00 0.00 H new ATOM 485 N LYS A 32 -19.990 1.644 -25.159 1.00 0.00 N ATOM 486 CA LYS A 32 -20.922 2.447 -24.387 1.00 0.00 C ATOM 487 C LYS A 32 -21.532 1.588 -23.278 1.00 0.00 C ATOM 488 O LYS A 32 -22.180 0.580 -23.556 1.00 0.00 O ATOM 489 CB LYS A 32 -21.960 3.094 -25.307 1.00 0.00 C ATOM 490 CG LYS A 32 -21.329 3.519 -26.634 1.00 0.00 C ATOM 491 CD LYS A 32 -21.837 2.652 -27.787 1.00 0.00 C ATOM 492 CE LYS A 32 -22.815 3.429 -28.670 1.00 0.00 C ATOM 493 NZ LYS A 32 -22.196 3.742 -29.976 1.00 0.00 N ATOM 0 H LYS A 32 -20.412 1.122 -25.927 1.00 0.00 H new ATOM 0 HA LYS A 32 -20.402 3.273 -23.900 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -22.772 2.392 -25.495 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -22.397 3.962 -24.814 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -21.561 4.565 -26.832 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -20.244 3.440 -26.566 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -20.994 2.309 -28.387 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -22.328 1.764 -27.389 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -23.722 2.843 -28.822 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -23.111 4.352 -28.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -22.873 4.270 -30.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -21.344 4.319 -29.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -21.935 2.858 -30.457 1.00 0.00 H new ATOM 507 N GLY A 33 -21.304 2.019 -22.046 1.00 0.00 N ATOM 508 CA GLY A 33 -21.824 1.301 -20.894 1.00 0.00 C ATOM 509 C GLY A 33 -20.788 1.249 -19.769 1.00 0.00 C ATOM 510 O GLY A 33 -21.090 1.590 -18.627 1.00 0.00 O ATOM 0 H GLY A 33 -20.766 2.856 -21.820 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -22.731 1.788 -20.536 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -22.100 0.288 -21.186 1.00 0.00 H new ATOM 514 N HIS A 34 -19.589 0.818 -20.131 1.00 0.00 N ATOM 515 CA HIS A 34 -18.507 0.715 -19.167 1.00 0.00 C ATOM 516 C HIS A 34 -17.506 1.849 -19.395 1.00 0.00 C ATOM 517 O HIS A 34 -17.462 2.433 -20.478 1.00 0.00 O ATOM 518 CB HIS A 34 -17.859 -0.669 -19.222 1.00 0.00 C ATOM 519 CG HIS A 34 -17.039 -0.914 -20.467 1.00 0.00 C ATOM 520 ND1 HIS A 34 -15.864 -0.360 -20.884 1.00 0.00 N flip ATOM 521 CD2 HIS A 34 -17.413 -1.820 -21.444 1.00 0.00 C flip ATOM 522 CE1 HIS A 34 -15.537 -0.901 -22.051 1.00 0.00 C flip ATOM 523 NE2 HIS A 34 -16.496 -1.806 -22.400 1.00 0.00 N flip ATOM 0 H HIS A 34 -19.343 0.536 -21.080 1.00 0.00 H new ATOM 0 HA HIS A 34 -18.904 0.825 -18.158 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -17.220 -0.795 -18.348 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -18.639 -1.427 -19.158 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -15.328 0.349 -20.384 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -18.301 -2.434 -21.430 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -14.656 -0.664 -22.629 1.00 0.00 H new ATOM 531 N TRP A 35 -16.728 2.127 -18.360 1.00 0.00 N ATOM 532 CA TRP A 35 -15.731 3.181 -18.435 1.00 0.00 C ATOM 533 C TRP A 35 -14.400 2.543 -18.843 1.00 0.00 C ATOM 534 O TRP A 35 -14.228 1.331 -18.732 1.00 0.00 O ATOM 535 CB TRP A 35 -15.645 3.950 -17.116 1.00 0.00 C ATOM 536 CG TRP A 35 -16.539 5.190 -17.060 1.00 0.00 C ATOM 537 CD1 TRP A 35 -17.802 5.316 -17.490 1.00 0.00 C ATOM 538 CD2 TRP A 35 -16.186 6.481 -16.522 1.00 0.00 C ATOM 539 NE1 TRP A 35 -18.286 6.590 -17.269 1.00 0.00 N ATOM 540 CE2 TRP A 35 -17.273 7.321 -16.662 1.00 0.00 C ATOM 541 CE3 TRP A 35 -14.988 6.926 -15.936 1.00 0.00 C ATOM 542 CZ2 TRP A 35 -17.269 8.656 -16.241 1.00 0.00 C ATOM 543 CZ3 TRP A 35 -15.001 8.263 -15.521 1.00 0.00 C ATOM 544 CH2 TRP A 35 -16.085 9.121 -15.655 1.00 0.00 C ATOM 0 H TRP A 35 -16.768 1.641 -17.464 1.00 0.00 H new ATOM 0 HA TRP A 35 -16.008 3.922 -19.185 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -15.917 3.282 -16.299 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -14.611 4.252 -16.950 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -18.370 4.521 -17.951 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -19.217 6.932 -17.508 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -14.126 6.287 -15.816 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -18.133 9.293 -16.362 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -14.104 8.655 -15.064 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -16.015 10.142 -15.309 1.00 0.00 H new ATOM 555 N ALA A 36 -13.492 3.391 -19.306 1.00 0.00 N ATOM 556 CA ALA A 36 -12.182 2.926 -19.731 1.00 0.00 C ATOM 557 C ALA A 36 -11.504 2.196 -18.570 1.00 0.00 C ATOM 558 O ALA A 36 -10.905 1.139 -18.762 1.00 0.00 O ATOM 559 CB ALA A 36 -11.358 4.112 -20.235 1.00 0.00 C ATOM 0 H ALA A 36 -13.638 4.397 -19.396 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.274 2.220 -20.556 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.376 3.763 -20.554 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.869 4.578 -21.078 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.242 4.841 -19.433 1.00 0.00 H new ATOM 565 N LYS A 37 -11.621 2.789 -17.391 1.00 0.00 N ATOM 566 CA LYS A 37 -11.026 2.208 -16.199 1.00 0.00 C ATOM 567 C LYS A 37 -11.732 0.891 -15.872 1.00 0.00 C ATOM 568 O LYS A 37 -11.267 0.126 -15.028 1.00 0.00 O ATOM 569 CB LYS A 37 -11.041 3.216 -15.048 1.00 0.00 C ATOM 570 CG LYS A 37 -10.320 4.507 -15.441 1.00 0.00 C ATOM 571 CD LYS A 37 -8.949 4.596 -14.769 1.00 0.00 C ATOM 572 CE LYS A 37 -8.299 5.957 -15.026 1.00 0.00 C ATOM 573 NZ LYS A 37 -7.147 5.818 -15.945 1.00 0.00 N ATOM 0 H LYS A 37 -12.119 3.666 -17.235 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.976 1.972 -16.373 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.071 3.440 -14.770 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -10.562 2.780 -14.172 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -10.201 4.546 -16.524 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.925 5.367 -15.155 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.055 4.437 -13.696 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.303 3.803 -15.147 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.032 6.641 -15.454 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -7.969 6.392 -14.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -6.718 6.751 -16.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.441 5.182 -15.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.471 5.423 -16.851 1.00 0.00 H new ATOM 587 N ASP A 38 -12.844 0.666 -16.558 1.00 0.00 N ATOM 588 CA ASP A 38 -13.618 -0.546 -16.350 1.00 0.00 C ATOM 589 C ASP A 38 -13.674 -1.340 -17.658 1.00 0.00 C ATOM 590 O ASP A 38 -14.417 -2.313 -17.765 1.00 0.00 O ATOM 591 CB ASP A 38 -15.054 -0.218 -15.935 1.00 0.00 C ATOM 592 CG ASP A 38 -15.622 -1.100 -14.822 1.00 0.00 C ATOM 593 OD1 ASP A 38 -15.320 -0.795 -13.647 1.00 0.00 O ATOM 594 OD2 ASP A 38 -16.345 -2.057 -15.170 1.00 0.00 O ATOM 0 H ASP A 38 -13.227 1.302 -17.258 1.00 0.00 H new ATOM 0 HA ASP A 38 -13.137 -1.122 -15.560 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -15.094 0.822 -15.610 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -15.698 -0.304 -16.810 1.00 0.00 H new ATOM 599 N CYS A 39 -12.878 -0.893 -18.618 1.00 0.00 N ATOM 600 CA CYS A 39 -12.827 -1.550 -19.913 1.00 0.00 C ATOM 601 C CYS A 39 -12.338 -2.984 -19.706 1.00 0.00 C ATOM 602 O CYS A 39 -11.293 -3.205 -19.095 1.00 0.00 O ATOM 603 CB CYS A 39 -11.946 -0.784 -20.902 1.00 0.00 C ATOM 604 SG CYS A 39 -12.129 -1.490 -22.580 1.00 0.00 S ATOM 0 H CYS A 39 -12.263 -0.084 -18.525 1.00 0.00 H new ATOM 0 HA CYS A 39 -13.824 -1.567 -20.353 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -12.225 0.270 -20.909 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -10.903 -0.836 -20.589 1.00 0.00 H new ATOM 0 HG CYS A 39 -12.822 -0.676 -23.320 1.00 0.00 H new ATOM 609 N PRO A 40 -13.136 -3.947 -20.239 1.00 0.00 N ATOM 610 CA PRO A 40 -12.795 -5.354 -20.119 1.00 0.00 C ATOM 611 C PRO A 40 -11.655 -5.725 -21.069 1.00 0.00 C ATOM 612 O PRO A 40 -11.228 -6.879 -21.113 1.00 0.00 O ATOM 613 CB PRO A 40 -14.085 -6.100 -20.419 1.00 0.00 C ATOM 614 CG PRO A 40 -14.979 -5.109 -21.148 1.00 0.00 C ATOM 615 CD PRO A 40 -14.381 -3.723 -20.969 1.00 0.00 C ATOM 0 HA PRO A 40 -12.423 -5.613 -19.128 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -13.894 -6.979 -21.034 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -14.557 -6.450 -19.501 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -15.046 -5.362 -22.206 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -15.992 -5.142 -20.747 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -14.195 -3.245 -21.931 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -15.054 -3.070 -20.413 1.00 0.00 H new ATOM 623 N LYS A 41 -11.193 -4.726 -21.806 1.00 0.00 N ATOM 624 CA LYS A 41 -10.110 -4.933 -22.754 1.00 0.00 C ATOM 625 C LYS A 41 -8.781 -4.568 -22.090 1.00 0.00 C ATOM 626 O LYS A 41 -7.720 -4.988 -22.547 1.00 0.00 O ATOM 627 CB LYS A 41 -10.381 -4.168 -24.052 1.00 0.00 C ATOM 628 CG LYS A 41 -9.463 -4.654 -25.176 1.00 0.00 C ATOM 629 CD LYS A 41 -9.087 -3.504 -26.111 1.00 0.00 C ATOM 630 CE LYS A 41 -7.582 -3.495 -26.393 1.00 0.00 C ATOM 631 NZ LYS A 41 -7.244 -4.499 -27.426 1.00 0.00 N ATOM 0 H LYS A 41 -11.548 -3.771 -21.766 1.00 0.00 H new ATOM 0 HA LYS A 41 -10.047 -5.983 -23.038 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -11.422 -4.300 -24.345 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -10.228 -3.101 -23.888 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -8.560 -5.091 -24.750 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -9.961 -5.441 -25.743 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.636 -3.599 -27.048 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.382 -2.555 -25.663 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.274 -2.504 -26.726 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.033 -3.708 -25.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -6.220 -4.481 -27.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -7.520 -5.445 -27.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -7.754 -4.278 -28.305 1.00 0.00 H new ATOM 645 N LYS A 42 -8.884 -3.787 -21.024 1.00 0.00 N ATOM 646 CA LYS A 42 -7.702 -3.360 -20.293 1.00 0.00 C ATOM 647 C LYS A 42 -6.841 -4.582 -19.967 1.00 0.00 C ATOM 648 O LYS A 42 -7.191 -5.379 -19.098 1.00 0.00 O ATOM 649 CB LYS A 42 -8.101 -2.542 -19.063 1.00 0.00 C ATOM 650 CG LYS A 42 -7.972 -1.042 -19.337 1.00 0.00 C ATOM 651 CD LYS A 42 -7.777 -0.262 -18.036 1.00 0.00 C ATOM 652 CE LYS A 42 -6.988 1.025 -18.281 1.00 0.00 C ATOM 653 NZ LYS A 42 -7.554 2.139 -17.487 1.00 0.00 N ATOM 0 H LYS A 42 -9.767 -3.439 -20.649 1.00 0.00 H new ATOM 0 HA LYS A 42 -7.093 -2.695 -20.906 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.128 -2.777 -18.783 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.469 -2.817 -18.218 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -7.128 -0.862 -20.003 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.865 -0.684 -19.849 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -8.748 -0.021 -17.604 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.251 -0.883 -17.311 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.942 0.874 -18.013 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -7.012 1.277 -19.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -6.905 2.951 -17.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -8.474 2.416 -17.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -7.681 1.833 -16.501 1.00 0.00 H new