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 10:sc= -1.12 USER MOD Set 1.2: A 29 CYS SG : rot -51:sc= -4.36! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -8.25! C(o=-14!,f=-13!) USER MOD Set 1.4: A 39 CYS SG : rot 79:sc= -0.595 USER MOD Single : A 25 GLN : amide:sc= -0.244 K(o=-0.24,f=-2!) 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+ -159:sc= 0.171 (180deg=-0.0378) USER MOD Single : A 42 LYS NZ :NH3+ -163:sc= 0.129 (180deg=-0.199) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 -19.490 9.976 -24.698 1.00 0.00 N ATOM 333 CA ASP A 22 -20.535 10.101 -23.697 1.00 0.00 C ATOM 334 C ASP A 22 -19.918 9.976 -22.303 1.00 0.00 C ATOM 335 O ASP A 22 -18.814 9.456 -22.153 1.00 0.00 O ATOM 336 CB ASP A 22 -21.581 8.995 -23.852 1.00 0.00 C ATOM 337 CG ASP A 22 -23.035 9.460 -23.746 1.00 0.00 C ATOM 338 OD1 ASP A 22 -23.283 10.365 -22.920 1.00 0.00 O ATOM 339 OD2 ASP A 22 -23.866 8.900 -24.493 1.00 0.00 O ATOM 0 HA ASP A 22 -21.014 11.071 -23.829 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -21.439 8.514 -24.820 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -21.401 8.237 -23.090 1.00 0.00 H new ATOM 344 N ARG A 23 -20.658 10.462 -21.317 1.00 0.00 N ATOM 345 CA ARG A 23 -20.198 10.411 -19.941 1.00 0.00 C ATOM 346 C ARG A 23 -20.133 8.962 -19.455 1.00 0.00 C ATOM 347 O ARG A 23 -19.628 8.690 -18.367 1.00 0.00 O ATOM 348 CB ARG A 23 -21.123 11.209 -19.019 1.00 0.00 C ATOM 349 CG ARG A 23 -20.521 11.346 -17.620 1.00 0.00 C ATOM 350 CD ARG A 23 -19.159 12.042 -17.674 1.00 0.00 C ATOM 351 NE ARG A 23 -19.130 13.171 -16.718 1.00 0.00 N ATOM 352 CZ ARG A 23 -18.008 13.681 -16.191 1.00 0.00 C ATOM 353 NH1 ARG A 23 -16.818 13.165 -16.524 1.00 0.00 N ATOM 354 NH2 ARG A 23 -18.078 14.706 -15.331 1.00 0.00 N ATOM 0 H ARG A 23 -21.574 10.893 -21.445 1.00 0.00 H new ATOM 0 HA ARG A 23 -19.202 10.854 -19.910 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -21.298 12.198 -19.442 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -22.092 10.714 -18.954 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -21.199 11.914 -16.983 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -20.412 10.360 -17.169 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -18.368 11.331 -17.434 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -18.966 12.405 -18.684 1.00 0.00 H new ATOM 0 HE ARG A 23 -20.020 13.587 -16.443 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -16.766 12.384 -17.178 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -15.964 13.553 -16.123 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -18.985 15.098 -15.077 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -17.224 15.094 -14.930 1.00 0.00 H new ATOM 368 N ASP A 24 -20.653 8.070 -20.285 1.00 0.00 N ATOM 369 CA ASP A 24 -20.661 6.655 -19.955 1.00 0.00 C ATOM 370 C ASP A 24 -20.142 5.853 -21.150 1.00 0.00 C ATOM 371 O ASP A 24 -20.459 4.674 -21.295 1.00 0.00 O ATOM 372 CB ASP A 24 -22.078 6.171 -19.640 1.00 0.00 C ATOM 373 CG ASP A 24 -22.161 4.771 -19.028 1.00 0.00 C ATOM 374 OD1 ASP A 24 -21.399 4.525 -18.068 1.00 0.00 O ATOM 375 OD2 ASP A 24 -22.987 3.979 -19.533 1.00 0.00 O ATOM 0 H ASP A 24 -21.072 8.300 -21.186 1.00 0.00 H new ATOM 0 HA ASP A 24 -20.027 6.510 -19.080 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -22.544 6.879 -18.955 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -22.663 6.185 -20.559 1.00 0.00 H new ATOM 380 N GLN A 25 -19.352 6.525 -21.974 1.00 0.00 N ATOM 381 CA GLN A 25 -18.785 5.890 -23.151 1.00 0.00 C ATOM 382 C GLN A 25 -17.300 5.595 -22.933 1.00 0.00 C ATOM 383 O GLN A 25 -16.499 6.512 -22.768 1.00 0.00 O ATOM 384 CB GLN A 25 -18.994 6.756 -24.396 1.00 0.00 C ATOM 385 CG GLN A 25 -19.451 5.907 -25.584 1.00 0.00 C ATOM 386 CD GLN A 25 -18.837 6.417 -26.889 1.00 0.00 C ATOM 387 OE1 GLN A 25 -18.186 7.447 -26.939 1.00 0.00 O ATOM 388 NE2 GLN A 25 -19.079 5.638 -27.941 1.00 0.00 N ATOM 0 H GLN A 25 -19.091 7.503 -21.850 1.00 0.00 H new ATOM 0 HA GLN A 25 -19.303 4.945 -23.314 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -19.737 7.526 -24.187 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -18.065 7.269 -24.647 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -19.164 4.868 -25.425 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -20.538 5.930 -25.656 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -19.632 4.788 -27.830 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -18.711 5.891 -28.858 1.00 0.00 H new ATOM 397 N CYS A 26 -16.978 4.309 -22.939 1.00 0.00 N ATOM 398 CA CYS A 26 -15.604 3.881 -22.743 1.00 0.00 C ATOM 399 C CYS A 26 -14.717 4.645 -23.729 1.00 0.00 C ATOM 400 O CYS A 26 -15.023 4.715 -24.919 1.00 0.00 O ATOM 401 CB CYS A 26 -15.455 2.366 -22.898 1.00 0.00 C ATOM 402 SG CYS A 26 -13.698 1.888 -22.721 1.00 0.00 S ATOM 0 H CYS A 26 -17.646 3.550 -23.077 1.00 0.00 H new ATOM 0 HA CYS A 26 -15.292 4.108 -21.724 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -16.057 1.854 -22.147 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -15.829 2.053 -23.873 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.011 2.908 -22.299 1.00 0.00 H new ATOM 407 N ALA A 27 -13.638 5.199 -23.198 1.00 0.00 N ATOM 408 CA ALA A 27 -12.705 5.956 -24.016 1.00 0.00 C ATOM 409 C ALA A 27 -11.482 5.089 -24.322 1.00 0.00 C ATOM 410 O ALA A 27 -10.359 5.590 -24.371 1.00 0.00 O ATOM 411 CB ALA A 27 -12.335 7.256 -23.300 1.00 0.00 C ATOM 0 H ALA A 27 -13.388 5.139 -22.211 1.00 0.00 H new ATOM 0 HA ALA A 27 -13.162 6.228 -24.967 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -11.635 7.823 -23.914 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -13.235 7.849 -23.134 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.871 7.024 -22.341 1.00 0.00 H new ATOM 417 N TYR A 28 -11.741 3.805 -24.518 1.00 0.00 N ATOM 418 CA TYR A 28 -10.674 2.865 -24.817 1.00 0.00 C ATOM 419 C TYR A 28 -11.054 1.961 -25.992 1.00 0.00 C ATOM 420 O TYR A 28 -10.325 1.880 -26.979 1.00 0.00 O ATOM 421 CB TYR A 28 -10.506 2.005 -23.562 1.00 0.00 C ATOM 422 CG TYR A 28 -9.086 1.471 -23.359 1.00 0.00 C ATOM 423 CD1 TYR A 28 -8.043 2.349 -23.146 1.00 0.00 C ATOM 424 CD2 TYR A 28 -8.849 0.112 -23.389 1.00 0.00 C ATOM 425 CE1 TYR A 28 -6.707 1.846 -22.956 1.00 0.00 C ATOM 426 CE2 TYR A 28 -7.514 -0.390 -23.198 1.00 0.00 C ATOM 427 CZ TYR A 28 -6.509 0.502 -22.992 1.00 0.00 C ATOM 428 OH TYR A 28 -5.247 0.026 -22.811 1.00 0.00 O ATOM 0 H TYR A 28 -12.673 3.393 -24.476 1.00 0.00 H new ATOM 0 HA TYR A 28 -9.760 3.394 -25.087 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -10.790 2.594 -22.690 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -11.196 1.163 -23.616 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.228 3.413 -23.122 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -9.665 -0.575 -23.556 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.881 2.522 -22.789 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.315 -1.451 -23.218 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.256 -0.953 -22.861 1.00 0.00 H new ATOM 438 N CYS A 29 -12.195 1.303 -25.846 1.00 0.00 N ATOM 439 CA CYS A 29 -12.680 0.407 -26.883 1.00 0.00 C ATOM 440 C CYS A 29 -13.849 1.088 -27.596 1.00 0.00 C ATOM 441 O CYS A 29 -14.342 0.587 -28.607 1.00 0.00 O ATOM 442 CB CYS A 29 -13.075 -0.957 -26.313 1.00 0.00 C ATOM 443 SG CYS A 29 -14.493 -0.771 -25.172 1.00 0.00 S ATOM 0 H CYS A 29 -12.797 1.372 -25.026 1.00 0.00 H new ATOM 0 HA CYS A 29 -11.883 0.210 -27.600 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -13.337 -1.637 -27.124 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -12.229 -1.399 -25.786 1.00 0.00 H new ATOM 0 HG CYS A 29 -14.231 0.159 -24.302 1.00 0.00 H new ATOM 448 N LYS A 30 -14.261 2.219 -27.042 1.00 0.00 N ATOM 449 CA LYS A 30 -15.364 2.974 -27.613 1.00 0.00 C ATOM 450 C LYS A 30 -16.682 2.264 -27.295 1.00 0.00 C ATOM 451 O LYS A 30 -17.670 2.430 -28.008 1.00 0.00 O ATOM 452 CB LYS A 30 -15.137 3.206 -29.109 1.00 0.00 C ATOM 453 CG LYS A 30 -14.671 4.638 -29.377 1.00 0.00 C ATOM 454 CD LYS A 30 -15.794 5.641 -29.104 1.00 0.00 C ATOM 455 CE LYS A 30 -15.255 7.072 -29.079 1.00 0.00 C ATOM 456 NZ LYS A 30 -15.685 7.810 -30.288 1.00 0.00 N ATOM 0 H LYS A 30 -13.851 2.631 -26.204 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.419 3.966 -27.164 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -14.393 2.502 -29.481 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -16.060 3.012 -29.655 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -13.812 4.868 -28.747 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -14.341 4.729 -30.412 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -16.562 5.551 -29.872 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -16.269 5.410 -28.150 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -15.612 7.586 -28.186 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -14.167 7.056 -29.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -15.310 8.780 -30.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -15.323 7.328 -31.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -16.724 7.842 -30.324 1.00 0.00 H new ATOM 470 N GLU A 31 -16.653 1.487 -26.221 1.00 0.00 N ATOM 471 CA GLU A 31 -17.833 0.752 -25.798 1.00 0.00 C ATOM 472 C GLU A 31 -18.645 1.578 -24.799 1.00 0.00 C ATOM 473 O GLU A 31 -18.117 2.019 -23.779 1.00 0.00 O ATOM 474 CB GLU A 31 -17.450 -0.604 -25.204 1.00 0.00 C ATOM 475 CG GLU A 31 -18.695 -1.418 -24.843 1.00 0.00 C ATOM 476 CD GLU A 31 -18.510 -2.892 -25.205 1.00 0.00 C ATOM 477 OE1 GLU A 31 -17.919 -3.611 -24.370 1.00 0.00 O ATOM 478 OE2 GLU A 31 -18.965 -3.268 -26.306 1.00 0.00 O ATOM 0 H GLU A 31 -15.831 1.351 -25.632 1.00 0.00 H new ATOM 0 HA GLU A 31 -18.454 0.566 -26.674 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -16.843 -1.159 -25.919 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -16.838 -0.455 -24.314 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -18.898 -1.325 -23.776 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -19.561 -1.017 -25.369 1.00 0.00 H new ATOM 485 N LYS A 32 -19.915 1.766 -25.128 1.00 0.00 N ATOM 486 CA LYS A 32 -20.804 2.532 -24.272 1.00 0.00 C ATOM 487 C LYS A 32 -21.492 1.588 -23.282 1.00 0.00 C ATOM 488 O LYS A 32 -22.201 0.668 -23.687 1.00 0.00 O ATOM 489 CB LYS A 32 -21.780 3.357 -25.114 1.00 0.00 C ATOM 490 CG LYS A 32 -22.732 4.157 -24.224 1.00 0.00 C ATOM 491 CD LYS A 32 -24.180 4.006 -24.695 1.00 0.00 C ATOM 492 CE LYS A 32 -24.917 2.946 -23.873 1.00 0.00 C ATOM 493 NZ LYS A 32 -26.284 3.405 -23.541 1.00 0.00 N ATOM 0 H LYS A 32 -20.349 1.401 -25.976 1.00 0.00 H new ATOM 0 HA LYS A 32 -20.237 3.254 -23.684 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -21.224 4.036 -25.760 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -22.353 2.696 -25.764 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -22.644 3.816 -23.192 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -22.449 5.210 -24.237 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -24.696 4.962 -24.608 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -24.196 3.730 -25.749 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -24.967 2.012 -24.433 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -24.364 2.739 -22.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -26.770 2.674 -22.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -26.230 4.284 -22.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -26.814 3.580 -24.418 1.00 0.00 H new ATOM 507 N GLY A 33 -21.258 1.850 -22.005 1.00 0.00 N ATOM 508 CA GLY A 33 -21.846 1.034 -20.956 1.00 0.00 C ATOM 509 C GLY A 33 -20.871 0.856 -19.789 1.00 0.00 C ATOM 510 O GLY A 33 -21.288 0.592 -18.663 1.00 0.00 O ATOM 0 H GLY A 33 -20.670 2.615 -21.673 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -22.765 1.500 -20.599 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -22.119 0.059 -21.359 1.00 0.00 H new ATOM 514 N HIS A 34 -19.592 1.005 -20.102 1.00 0.00 N ATOM 515 CA HIS A 34 -18.555 0.863 -19.094 1.00 0.00 C ATOM 516 C HIS A 34 -17.505 1.960 -19.279 1.00 0.00 C ATOM 517 O HIS A 34 -17.380 2.527 -20.364 1.00 0.00 O ATOM 518 CB HIS A 34 -17.954 -0.544 -19.127 1.00 0.00 C ATOM 519 CG HIS A 34 -17.118 -0.826 -20.352 1.00 0.00 C ATOM 520 ND1 HIS A 34 -17.590 -1.554 -21.430 1.00 0.00 N ATOM 521 CD2 HIS A 34 -15.837 -0.469 -20.657 1.00 0.00 C ATOM 522 CE1 HIS A 34 -16.628 -1.628 -22.338 1.00 0.00 C ATOM 523 NE2 HIS A 34 -15.542 -0.955 -21.857 1.00 0.00 N ATOM 0 H HIS A 34 -19.251 1.222 -21.038 1.00 0.00 H new ATOM 0 HA HIS A 34 -18.989 0.987 -18.102 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -17.338 -0.686 -18.239 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -18.762 -1.274 -19.075 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -18.520 -1.964 -21.512 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -15.176 0.110 -20.029 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -16.692 -2.132 -23.291 1.00 0.00 H new ATOM 531 N TRP A 35 -16.778 2.227 -18.205 1.00 0.00 N ATOM 532 CA TRP A 35 -15.743 3.247 -18.236 1.00 0.00 C ATOM 533 C TRP A 35 -14.440 2.584 -18.690 1.00 0.00 C ATOM 534 O TRP A 35 -14.277 1.372 -18.556 1.00 0.00 O ATOM 535 CB TRP A 35 -15.618 3.943 -16.880 1.00 0.00 C ATOM 536 CG TRP A 35 -16.441 5.228 -16.761 1.00 0.00 C ATOM 537 CD1 TRP A 35 -17.684 5.455 -17.208 1.00 0.00 C ATOM 538 CD2 TRP A 35 -16.027 6.459 -16.133 1.00 0.00 C ATOM 539 NE1 TRP A 35 -18.098 6.739 -16.916 1.00 0.00 N ATOM 540 CE2 TRP A 35 -17.059 7.369 -16.242 1.00 0.00 C ATOM 541 CE3 TRP A 35 -14.820 6.793 -15.495 1.00 0.00 C ATOM 542 CZ2 TRP A 35 -16.989 8.671 -15.735 1.00 0.00 C ATOM 543 CZ3 TRP A 35 -14.766 8.100 -14.994 1.00 0.00 C ATOM 544 CH2 TRP A 35 -15.796 9.027 -15.095 1.00 0.00 C ATOM 0 H TRP A 35 -16.885 1.755 -17.307 1.00 0.00 H new ATOM 0 HA TRP A 35 -15.999 4.035 -18.945 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -15.929 3.251 -16.098 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -14.569 4.178 -16.699 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -18.285 4.726 -17.730 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -19.001 7.150 -17.152 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -14.000 6.097 -15.399 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -17.811 9.364 -15.832 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -13.860 8.409 -14.494 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -15.677 10.018 -14.682 1.00 0.00 H new ATOM 555 N ALA A 36 -13.547 3.409 -19.217 1.00 0.00 N ATOM 556 CA ALA A 36 -12.265 2.918 -19.692 1.00 0.00 C ATOM 557 C ALA A 36 -11.530 2.229 -18.541 1.00 0.00 C ATOM 558 O ALA A 36 -10.802 1.261 -18.755 1.00 0.00 O ATOM 559 CB ALA A 36 -11.462 4.077 -20.285 1.00 0.00 C ATOM 0 H ALA A 36 -13.686 4.414 -19.325 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.405 2.181 -20.482 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.500 3.708 -20.641 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -12.014 4.514 -21.117 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.299 4.836 -19.520 1.00 0.00 H new ATOM 565 N LYS A 37 -11.745 2.756 -17.344 1.00 0.00 N ATOM 566 CA LYS A 37 -11.112 2.203 -16.158 1.00 0.00 C ATOM 567 C LYS A 37 -11.668 0.802 -15.894 1.00 0.00 C ATOM 568 O LYS A 37 -11.052 0.009 -15.184 1.00 0.00 O ATOM 569 CB LYS A 37 -11.266 3.159 -14.974 1.00 0.00 C ATOM 570 CG LYS A 37 -10.284 4.326 -15.080 1.00 0.00 C ATOM 571 CD LYS A 37 -9.972 4.909 -13.700 1.00 0.00 C ATOM 572 CE LYS A 37 -10.728 6.221 -13.475 1.00 0.00 C ATOM 573 NZ LYS A 37 -10.880 6.489 -12.028 1.00 0.00 N ATOM 0 H LYS A 37 -12.348 3.560 -17.170 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.039 2.096 -16.314 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.287 3.540 -14.940 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.096 2.620 -14.042 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.362 3.988 -15.553 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.704 5.102 -15.720 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.246 4.190 -12.927 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.900 5.083 -13.609 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.191 7.043 -13.949 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.709 6.168 -13.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.395 7.382 -11.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.412 5.713 -11.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.941 6.561 -11.588 1.00 0.00 H new ATOM 587 N ASP A 38 -12.827 0.540 -16.479 1.00 0.00 N ATOM 588 CA ASP A 38 -13.474 -0.751 -16.317 1.00 0.00 C ATOM 589 C ASP A 38 -13.559 -1.449 -17.676 1.00 0.00 C ATOM 590 O ASP A 38 -14.375 -2.349 -17.865 1.00 0.00 O ATOM 591 CB ASP A 38 -14.896 -0.591 -15.776 1.00 0.00 C ATOM 592 CG ASP A 38 -15.346 -1.683 -14.805 1.00 0.00 C ATOM 593 OD1 ASP A 38 -15.783 -2.742 -15.304 1.00 0.00 O ATOM 594 OD2 ASP A 38 -15.241 -1.435 -13.584 1.00 0.00 O ATOM 0 H ASP A 38 -13.336 1.201 -17.067 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.885 -1.337 -15.612 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -14.971 0.374 -15.274 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -15.588 -0.567 -16.618 1.00 0.00 H new ATOM 599 N CYS A 39 -12.705 -1.007 -18.587 1.00 0.00 N ATOM 600 CA CYS A 39 -12.674 -1.577 -19.922 1.00 0.00 C ATOM 601 C CYS A 39 -12.248 -3.042 -19.810 1.00 0.00 C ATOM 602 O CYS A 39 -11.237 -3.352 -19.179 1.00 0.00 O ATOM 603 CB CYS A 39 -11.753 -0.786 -20.855 1.00 0.00 C ATOM 604 SG CYS A 39 -11.936 -1.388 -22.573 1.00 0.00 S ATOM 0 H CYS A 39 -12.029 -0.260 -18.426 1.00 0.00 H new ATOM 0 HA CYS A 39 -13.668 -1.521 -20.366 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -11.996 0.275 -20.805 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -10.717 -0.892 -20.532 1.00 0.00 H new ATOM 0 HG CYS A 39 -13.016 -0.887 -23.096 1.00 0.00 H new ATOM 609 N PRO A 40 -13.060 -3.928 -20.447 1.00 0.00 N ATOM 610 CA PRO A 40 -12.777 -5.354 -20.423 1.00 0.00 C ATOM 611 C PRO A 40 -11.613 -5.697 -21.355 1.00 0.00 C ATOM 612 O PRO A 40 -11.232 -6.860 -21.475 1.00 0.00 O ATOM 613 CB PRO A 40 -14.080 -6.020 -20.829 1.00 0.00 C ATOM 614 CG PRO A 40 -14.905 -4.941 -21.512 1.00 0.00 C ATOM 615 CD PRO A 40 -14.264 -3.598 -21.202 1.00 0.00 C ATOM 0 HA PRO A 40 -12.456 -5.703 -19.442 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -13.897 -6.857 -21.503 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -14.602 -6.419 -19.959 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -14.937 -5.109 -22.588 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -15.935 -4.964 -21.155 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -14.022 -3.054 -22.115 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -14.934 -2.964 -20.622 1.00 0.00 H new ATOM 623 N LYS A 41 -11.082 -4.663 -21.992 1.00 0.00 N ATOM 624 CA LYS A 41 -9.970 -4.841 -22.910 1.00 0.00 C ATOM 625 C LYS A 41 -8.660 -4.532 -22.183 1.00 0.00 C ATOM 626 O LYS A 41 -7.588 -4.939 -22.628 1.00 0.00 O ATOM 627 CB LYS A 41 -10.182 -4.008 -24.176 1.00 0.00 C ATOM 628 CG LYS A 41 -9.333 -4.541 -25.331 1.00 0.00 C ATOM 629 CD LYS A 41 -9.065 -3.447 -26.366 1.00 0.00 C ATOM 630 CE LYS A 41 -7.572 -3.345 -26.683 1.00 0.00 C ATOM 631 NZ LYS A 41 -6.825 -2.845 -25.507 1.00 0.00 N ATOM 0 H LYS A 41 -11.401 -3.700 -21.890 1.00 0.00 H new ATOM 0 HA LYS A 41 -9.913 -5.877 -23.244 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -11.235 -4.026 -24.456 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -9.923 -2.968 -23.979 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -8.387 -4.922 -24.946 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -9.844 -5.379 -25.806 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.620 -3.662 -27.279 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.427 -2.490 -25.990 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.189 -4.323 -26.976 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.419 -2.676 -27.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -5.915 -2.448 -25.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -7.381 -2.106 -25.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -6.653 -3.629 -24.846 1.00 0.00 H new ATOM 645 N LYS A 42 -8.788 -3.815 -21.077 1.00 0.00 N ATOM 646 CA LYS A 42 -7.628 -3.446 -20.284 1.00 0.00 C ATOM 647 C LYS A 42 -6.885 -4.713 -19.856 1.00 0.00 C ATOM 648 O LYS A 42 -7.378 -5.477 -19.027 1.00 0.00 O ATOM 649 CB LYS A 42 -8.041 -2.551 -19.114 1.00 0.00 C ATOM 650 CG LYS A 42 -7.861 -1.072 -19.464 1.00 0.00 C ATOM 651 CD LYS A 42 -7.893 -0.203 -18.206 1.00 0.00 C ATOM 652 CE LYS A 42 -7.200 1.139 -18.449 1.00 0.00 C ATOM 653 NZ LYS A 42 -8.027 2.251 -17.929 1.00 0.00 N ATOM 0 H LYS A 42 -9.679 -3.479 -20.711 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.933 -2.853 -20.879 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.082 -2.743 -18.855 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.444 -2.796 -18.236 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -6.914 -0.930 -19.984 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.650 -0.758 -20.147 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -8.926 -0.033 -17.903 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.402 -0.726 -17.385 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -6.225 1.145 -17.962 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -7.025 1.276 -19.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.703 3.148 -18.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -9.023 2.092 -18.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -7.938 2.295 -16.894 1.00 0.00 H new