USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=9 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 25 GLN : amide:sc= 0.925 K(o=2.2,f=-10!) USER MOD Set 1.2: A 32 LYS NZ :NH3+ -167:sc= 1.24 (180deg=0) USER MOD Set 2.1: A 26 CYS SG : rot 9:sc= -1.74 USER MOD Set 2.2: A 29 CYS SG : rot -51:sc= -1.4! USER MOD Set 2.3: A 34 HIS : no HE2:sc= -7.22! C(o=-12!,f=-13!) USER MOD Set 2.4: A 39 CYS SG : rot 80:sc= -1.86 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0847) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -130:sc= 0.116 (180deg=-1.18) USER MOD Single : A 42 LYS NZ :NH3+ 169:sc= 0.186 (180deg=-0.518) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 -18.913 10.317 -24.192 1.00 0.00 N ATOM 333 CA ASP A 22 -20.124 10.351 -23.390 1.00 0.00 C ATOM 334 C ASP A 22 -19.795 9.922 -21.959 1.00 0.00 C ATOM 335 O ASP A 22 -18.795 9.247 -21.723 1.00 0.00 O ATOM 336 CB ASP A 22 -21.177 9.388 -23.942 1.00 0.00 C ATOM 337 CG ASP A 22 -22.603 9.943 -23.985 1.00 0.00 C ATOM 338 OD1 ASP A 22 -22.727 11.187 -23.994 1.00 0.00 O ATOM 339 OD2 ASP A 22 -23.534 9.111 -24.007 1.00 0.00 O ATOM 0 HA ASP A 22 -20.517 11.368 -23.415 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -20.887 9.096 -24.951 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -21.174 8.483 -23.335 1.00 0.00 H new ATOM 344 N ARG A 23 -20.658 10.331 -21.040 1.00 0.00 N ATOM 345 CA ARG A 23 -20.471 9.997 -19.638 1.00 0.00 C ATOM 346 C ARG A 23 -20.585 8.486 -19.433 1.00 0.00 C ATOM 347 O ARG A 23 -20.272 7.976 -18.358 1.00 0.00 O ATOM 348 CB ARG A 23 -21.509 10.704 -18.761 1.00 0.00 C ATOM 349 CG ARG A 23 -21.004 12.076 -18.313 1.00 0.00 C ATOM 350 CD ARG A 23 -19.678 11.954 -17.560 1.00 0.00 C ATOM 351 NE ARG A 23 -19.609 12.969 -16.486 1.00 0.00 N ATOM 352 CZ ARG A 23 -18.469 13.398 -15.929 1.00 0.00 C ATOM 353 NH1 ARG A 23 -17.294 12.904 -16.342 1.00 0.00 N ATOM 354 NH2 ARG A 23 -18.504 14.323 -14.959 1.00 0.00 N ATOM 0 H ARG A 23 -21.488 10.890 -21.239 1.00 0.00 H new ATOM 0 HA ARG A 23 -19.476 10.332 -19.346 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -22.441 10.818 -19.315 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -21.731 10.091 -17.887 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -20.875 12.721 -19.182 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -21.748 12.550 -17.672 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -19.583 10.955 -17.134 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -18.845 12.086 -18.250 1.00 0.00 H new ATOM 0 HE ARG A 23 -20.485 13.367 -16.148 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -17.268 12.201 -17.081 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -16.426 13.231 -15.918 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -19.399 14.700 -14.646 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -17.636 14.650 -14.535 1.00 0.00 H new ATOM 368 N ASP A 24 -21.032 7.810 -20.480 1.00 0.00 N ATOM 369 CA ASP A 24 -21.190 6.367 -20.429 1.00 0.00 C ATOM 370 C ASP A 24 -20.543 5.742 -21.667 1.00 0.00 C ATOM 371 O ASP A 24 -20.975 4.689 -22.132 1.00 0.00 O ATOM 372 CB ASP A 24 -22.669 5.974 -20.420 1.00 0.00 C ATOM 373 CG ASP A 24 -23.490 6.520 -21.591 1.00 0.00 C ATOM 374 OD1 ASP A 24 -22.854 6.971 -22.568 1.00 0.00 O ATOM 375 OD2 ASP A 24 -24.734 6.472 -21.483 1.00 0.00 O ATOM 0 H ASP A 24 -21.290 8.236 -21.370 1.00 0.00 H new ATOM 0 HA ASP A 24 -20.716 6.009 -19.515 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -22.741 4.886 -20.421 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -23.116 6.322 -19.489 1.00 0.00 H new ATOM 380 N GLN A 25 -19.517 6.418 -22.163 1.00 0.00 N ATOM 381 CA GLN A 25 -18.806 5.943 -23.338 1.00 0.00 C ATOM 382 C GLN A 25 -17.343 5.657 -22.993 1.00 0.00 C ATOM 383 O GLN A 25 -16.604 6.564 -22.610 1.00 0.00 O ATOM 384 CB GLN A 25 -18.913 6.947 -24.487 1.00 0.00 C ATOM 385 CG GLN A 25 -18.725 6.255 -25.839 1.00 0.00 C ATOM 386 CD GLN A 25 -19.855 6.621 -26.803 1.00 0.00 C ATOM 387 OE1 GLN A 25 -21.011 6.288 -26.601 1.00 0.00 O ATOM 388 NE2 GLN A 25 -19.458 7.322 -27.860 1.00 0.00 N ATOM 0 H GLN A 25 -19.161 7.291 -21.773 1.00 0.00 H new ATOM 0 HA GLN A 25 -19.269 5.013 -23.668 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -19.886 7.437 -24.457 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -18.160 7.726 -24.365 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -17.766 6.544 -26.270 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -18.698 5.174 -25.698 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -18.474 7.568 -27.969 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -20.137 7.614 -28.563 1.00 0.00 H new ATOM 397 N CYS A 26 -16.968 4.395 -23.140 1.00 0.00 N ATOM 398 CA CYS A 26 -15.607 3.979 -22.850 1.00 0.00 C ATOM 399 C CYS A 26 -14.664 4.729 -23.792 1.00 0.00 C ATOM 400 O CYS A 26 -14.917 4.814 -24.992 1.00 0.00 O ATOM 401 CB CYS A 26 -15.442 2.462 -22.964 1.00 0.00 C ATOM 402 SG CYS A 26 -13.705 1.995 -22.629 1.00 0.00 S ATOM 0 H CYS A 26 -17.584 3.646 -23.457 1.00 0.00 H new ATOM 0 HA CYS A 26 -15.360 4.228 -21.818 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -16.104 1.962 -22.258 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -15.731 2.130 -23.961 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.054 3.031 -22.188 1.00 0.00 H new ATOM 407 N ALA A 27 -13.595 5.256 -23.212 1.00 0.00 N ATOM 408 CA ALA A 27 -12.612 5.996 -23.985 1.00 0.00 C ATOM 409 C ALA A 27 -11.404 5.099 -24.259 1.00 0.00 C ATOM 410 O ALA A 27 -10.270 5.573 -24.294 1.00 0.00 O ATOM 411 CB ALA A 27 -12.231 7.274 -23.236 1.00 0.00 C ATOM 0 H ALA A 27 -13.388 5.185 -22.216 1.00 0.00 H new ATOM 0 HA ALA A 27 -13.026 6.294 -24.948 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -11.494 7.829 -23.816 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -13.119 7.890 -23.093 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.809 7.015 -22.265 1.00 0.00 H new ATOM 417 N TYR A 28 -11.688 3.818 -24.448 1.00 0.00 N ATOM 418 CA TYR A 28 -10.640 2.850 -24.717 1.00 0.00 C ATOM 419 C TYR A 28 -10.997 1.975 -25.921 1.00 0.00 C ATOM 420 O TYR A 28 -10.279 1.961 -26.918 1.00 0.00 O ATOM 421 CB TYR A 28 -10.548 1.969 -23.471 1.00 0.00 C ATOM 422 CG TYR A 28 -9.192 1.283 -23.292 1.00 0.00 C ATOM 423 CD1 TYR A 28 -8.114 2.000 -22.812 1.00 0.00 C ATOM 424 CD2 TYR A 28 -9.046 -0.052 -23.610 1.00 0.00 C ATOM 425 CE1 TYR A 28 -6.837 1.355 -22.645 1.00 0.00 C ATOM 426 CE2 TYR A 28 -7.769 -0.696 -23.442 1.00 0.00 C ATOM 427 CZ TYR A 28 -6.728 0.038 -22.968 1.00 0.00 C ATOM 428 OH TYR A 28 -5.522 -0.571 -22.809 1.00 0.00 O ATOM 0 H TYR A 28 -12.630 3.429 -24.420 1.00 0.00 H new ATOM 0 HA TYR A 28 -9.701 3.355 -24.941 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -10.754 2.579 -22.591 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -11.326 1.207 -23.519 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.228 3.044 -22.562 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -9.889 -0.613 -23.985 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.985 1.904 -22.272 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.641 -1.740 -23.687 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.592 -1.511 -23.078 1.00 0.00 H new ATOM 438 N CYS A 29 -12.110 1.266 -25.786 1.00 0.00 N ATOM 439 CA CYS A 29 -12.572 0.391 -26.849 1.00 0.00 C ATOM 440 C CYS A 29 -13.595 1.156 -27.692 1.00 0.00 C ATOM 441 O CYS A 29 -13.718 0.917 -28.892 1.00 0.00 O ATOM 442 CB CYS A 29 -13.149 -0.914 -26.297 1.00 0.00 C ATOM 443 SG CYS A 29 -14.549 -0.552 -25.174 1.00 0.00 S ATOM 0 H CYS A 29 -12.704 1.281 -24.957 1.00 0.00 H new ATOM 0 HA CYS A 29 -11.729 0.102 -27.477 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -13.484 -1.549 -27.117 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -12.376 -1.466 -25.762 1.00 0.00 H new ATOM 0 HG CYS A 29 -14.182 0.331 -24.293 1.00 0.00 H new ATOM 448 N LYS A 30 -14.300 2.061 -27.030 1.00 0.00 N ATOM 449 CA LYS A 30 -15.308 2.863 -27.703 1.00 0.00 C ATOM 450 C LYS A 30 -16.681 2.220 -27.502 1.00 0.00 C ATOM 451 O LYS A 30 -17.565 2.360 -28.347 1.00 0.00 O ATOM 452 CB LYS A 30 -14.934 3.071 -29.172 1.00 0.00 C ATOM 453 CG LYS A 30 -15.482 4.401 -29.694 1.00 0.00 C ATOM 454 CD LYS A 30 -14.395 5.478 -29.696 1.00 0.00 C ATOM 455 CE LYS A 30 -14.946 6.813 -29.192 1.00 0.00 C ATOM 456 NZ LYS A 30 -16.028 7.295 -30.078 1.00 0.00 N ATOM 0 H LYS A 30 -14.193 2.257 -26.035 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.356 3.861 -27.267 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -13.850 3.052 -29.281 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.329 2.251 -29.771 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -15.869 4.268 -30.704 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -16.317 4.723 -29.073 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -13.564 5.162 -29.066 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -14.001 5.601 -30.705 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -15.324 6.697 -28.176 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -14.145 7.551 -29.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -16.298 8.261 -29.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -15.695 7.296 -31.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -16.853 6.667 -29.992 1.00 0.00 H new ATOM 470 N GLU A 31 -16.819 1.530 -26.381 1.00 0.00 N ATOM 471 CA GLU A 31 -18.070 0.865 -26.059 1.00 0.00 C ATOM 472 C GLU A 31 -18.768 1.579 -24.900 1.00 0.00 C ATOM 473 O GLU A 31 -18.155 1.835 -23.864 1.00 0.00 O ATOM 474 CB GLU A 31 -17.839 -0.612 -25.733 1.00 0.00 C ATOM 475 CG GLU A 31 -18.874 -1.496 -26.431 1.00 0.00 C ATOM 476 CD GLU A 31 -18.201 -2.671 -27.143 1.00 0.00 C ATOM 477 OE1 GLU A 31 -17.462 -3.405 -26.452 1.00 0.00 O ATOM 478 OE2 GLU A 31 -18.441 -2.809 -28.362 1.00 0.00 O ATOM 0 H GLU A 31 -16.084 1.416 -25.683 1.00 0.00 H new ATOM 0 HA GLU A 31 -18.719 0.913 -26.934 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -16.836 -0.904 -26.045 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -17.894 -0.763 -24.655 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -19.590 -1.871 -25.699 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -19.437 -0.903 -27.152 1.00 0.00 H new ATOM 485 N LYS A 32 -20.040 1.881 -25.113 1.00 0.00 N ATOM 486 CA LYS A 32 -20.829 2.560 -24.098 1.00 0.00 C ATOM 487 C LYS A 32 -21.402 1.527 -23.126 1.00 0.00 C ATOM 488 O LYS A 32 -21.800 0.438 -23.537 1.00 0.00 O ATOM 489 CB LYS A 32 -21.891 3.448 -24.751 1.00 0.00 C ATOM 490 CG LYS A 32 -22.903 2.608 -25.531 1.00 0.00 C ATOM 491 CD LYS A 32 -24.021 3.484 -26.100 1.00 0.00 C ATOM 492 CE LYS A 32 -23.601 4.111 -27.431 1.00 0.00 C ATOM 493 NZ LYS A 32 -23.503 5.582 -27.303 1.00 0.00 N ATOM 0 H LYS A 32 -20.545 1.668 -25.974 1.00 0.00 H new ATOM 0 HA LYS A 32 -20.201 3.232 -23.513 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -22.407 4.027 -23.985 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -21.412 4.161 -25.421 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -22.398 2.085 -26.343 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -23.329 1.847 -24.878 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -24.920 2.885 -26.244 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -24.272 4.269 -25.387 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -22.640 3.703 -27.745 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -24.325 3.855 -28.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -23.436 6.009 -28.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -24.348 5.945 -26.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -22.656 5.827 -26.752 1.00 0.00 H new ATOM 507 N GLY A 33 -21.425 1.905 -21.857 1.00 0.00 N ATOM 508 CA GLY A 33 -21.944 1.025 -20.824 1.00 0.00 C ATOM 509 C GLY A 33 -20.954 0.898 -19.664 1.00 0.00 C ATOM 510 O GLY A 33 -21.358 0.786 -18.508 1.00 0.00 O ATOM 0 H GLY A 33 -21.093 2.809 -21.520 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -22.894 1.412 -20.455 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -22.143 0.040 -21.246 1.00 0.00 H new ATOM 514 N HIS A 34 -19.675 0.918 -20.014 1.00 0.00 N ATOM 515 CA HIS A 34 -18.624 0.806 -19.018 1.00 0.00 C ATOM 516 C HIS A 34 -17.637 1.964 -19.181 1.00 0.00 C ATOM 517 O HIS A 34 -17.701 2.706 -20.159 1.00 0.00 O ATOM 518 CB HIS A 34 -17.950 -0.565 -19.091 1.00 0.00 C ATOM 519 CG HIS A 34 -17.131 -0.779 -20.341 1.00 0.00 C ATOM 520 ND1 HIS A 34 -17.647 -1.364 -21.485 1.00 0.00 N ATOM 521 CD2 HIS A 34 -15.828 -0.483 -20.616 1.00 0.00 C ATOM 522 CE1 HIS A 34 -16.690 -1.412 -22.399 1.00 0.00 C ATOM 523 NE2 HIS A 34 -15.563 -0.865 -21.858 1.00 0.00 N ATOM 0 H HIS A 34 -19.344 1.010 -20.974 1.00 0.00 H new ATOM 0 HA HIS A 34 -19.054 0.880 -18.019 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -17.305 -0.689 -18.221 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -18.716 -1.339 -19.033 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -18.602 -1.701 -21.604 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -15.130 -0.016 -19.937 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -16.785 -1.813 -23.397 1.00 0.00 H new ATOM 531 N TRP A 35 -16.745 2.081 -18.208 1.00 0.00 N ATOM 532 CA TRP A 35 -15.746 3.134 -18.231 1.00 0.00 C ATOM 533 C TRP A 35 -14.415 2.515 -18.660 1.00 0.00 C ATOM 534 O TRP A 35 -14.218 1.307 -18.530 1.00 0.00 O ATOM 535 CB TRP A 35 -15.666 3.846 -16.879 1.00 0.00 C ATOM 536 CG TRP A 35 -16.671 4.988 -16.716 1.00 0.00 C ATOM 537 CD1 TRP A 35 -17.916 5.067 -17.205 1.00 0.00 C ATOM 538 CD2 TRP A 35 -16.465 6.218 -15.990 1.00 0.00 C ATOM 539 NE1 TRP A 35 -18.524 6.254 -16.850 1.00 0.00 N ATOM 540 CE2 TRP A 35 -17.614 6.976 -16.088 1.00 0.00 C ATOM 541 CE3 TRP A 35 -15.344 6.675 -15.276 1.00 0.00 C ATOM 542 CZ2 TRP A 35 -17.753 8.236 -15.494 1.00 0.00 C ATOM 543 CZ3 TRP A 35 -15.499 7.936 -14.688 1.00 0.00 C ATOM 544 CH2 TRP A 35 -16.649 8.713 -14.777 1.00 0.00 C ATOM 0 H TRP A 35 -16.694 1.463 -17.398 1.00 0.00 H new ATOM 0 HA TRP A 35 -16.018 3.906 -18.950 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -15.829 3.116 -16.086 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -14.659 4.241 -16.747 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -18.385 4.299 -17.802 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -19.468 6.547 -17.101 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -14.435 6.099 -15.188 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -18.664 8.810 -15.584 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -14.667 8.333 -14.126 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -16.690 9.679 -14.296 1.00 0.00 H new ATOM 555 N ALA A 36 -13.535 3.368 -19.161 1.00 0.00 N ATOM 556 CA ALA A 36 -12.227 2.918 -19.609 1.00 0.00 C ATOM 557 C ALA A 36 -11.503 2.232 -18.450 1.00 0.00 C ATOM 558 O ALA A 36 -10.802 1.241 -18.650 1.00 0.00 O ATOM 559 CB ALA A 36 -11.441 4.108 -20.165 1.00 0.00 C ATOM 0 H ALA A 36 -13.701 4.369 -19.267 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.327 2.188 -20.413 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.460 3.771 -20.501 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.983 4.542 -21.005 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.319 4.860 -19.385 1.00 0.00 H new ATOM 565 N LYS A 37 -11.698 2.786 -17.262 1.00 0.00 N ATOM 566 CA LYS A 37 -11.072 2.240 -16.069 1.00 0.00 C ATOM 567 C LYS A 37 -11.610 0.830 -15.817 1.00 0.00 C ATOM 568 O LYS A 37 -11.023 0.065 -15.055 1.00 0.00 O ATOM 569 CB LYS A 37 -11.257 3.189 -14.884 1.00 0.00 C ATOM 570 CG LYS A 37 -10.208 4.303 -14.905 1.00 0.00 C ATOM 571 CD LYS A 37 -10.409 5.268 -13.735 1.00 0.00 C ATOM 572 CE LYS A 37 -9.965 6.683 -14.110 1.00 0.00 C ATOM 573 NZ LYS A 37 -8.493 6.747 -14.245 1.00 0.00 N ATOM 0 H LYS A 37 -12.281 3.607 -17.100 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.995 2.151 -16.211 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.256 3.624 -14.915 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.181 2.631 -13.951 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.210 3.868 -14.855 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.271 4.849 -15.846 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.459 5.278 -13.443 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.841 4.922 -12.871 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.435 6.981 -15.047 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.297 7.388 -13.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.210 7.715 -14.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.050 6.483 -13.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.184 6.089 -14.988 1.00 0.00 H new ATOM 587 N ASP A 38 -12.721 0.529 -16.472 1.00 0.00 N ATOM 588 CA ASP A 38 -13.345 -0.776 -16.329 1.00 0.00 C ATOM 589 C ASP A 38 -13.522 -1.407 -17.711 1.00 0.00 C ATOM 590 O ASP A 38 -14.444 -2.193 -17.925 1.00 0.00 O ATOM 591 CB ASP A 38 -14.727 -0.658 -15.683 1.00 0.00 C ATOM 592 CG ASP A 38 -15.026 -1.695 -14.598 1.00 0.00 C ATOM 593 OD1 ASP A 38 -14.145 -2.555 -14.378 1.00 0.00 O ATOM 594 OD2 ASP A 38 -16.126 -1.605 -14.014 1.00 0.00 O ATOM 0 H ASP A 38 -13.206 1.166 -17.104 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.702 -1.389 -15.697 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -14.825 0.337 -15.250 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -15.484 -0.742 -16.463 1.00 0.00 H new ATOM 599 N CYS A 39 -12.624 -1.038 -18.613 1.00 0.00 N ATOM 600 CA CYS A 39 -12.670 -1.559 -19.969 1.00 0.00 C ATOM 601 C CYS A 39 -12.319 -3.048 -19.924 1.00 0.00 C ATOM 602 O CYS A 39 -11.336 -3.439 -19.296 1.00 0.00 O ATOM 603 CB CYS A 39 -11.742 -0.782 -20.905 1.00 0.00 C ATOM 604 SG CYS A 39 -11.982 -1.341 -22.631 1.00 0.00 S ATOM 0 H CYS A 39 -11.861 -0.385 -18.432 1.00 0.00 H new ATOM 0 HA CYS A 39 -13.674 -1.436 -20.375 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -11.946 0.286 -20.828 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -10.704 -0.931 -20.607 1.00 0.00 H new ATOM 0 HG CYS A 39 -13.045 -0.779 -23.125 1.00 0.00 H new ATOM 609 N PRO A 40 -13.162 -3.858 -20.618 1.00 0.00 N ATOM 610 CA PRO A 40 -12.950 -5.295 -20.664 1.00 0.00 C ATOM 611 C PRO A 40 -11.789 -5.649 -21.594 1.00 0.00 C ATOM 612 O PRO A 40 -11.469 -6.822 -21.775 1.00 0.00 O ATOM 613 CB PRO A 40 -14.279 -5.874 -21.123 1.00 0.00 C ATOM 614 CG PRO A 40 -15.036 -4.722 -21.763 1.00 0.00 C ATOM 615 CD PRO A 40 -14.335 -3.430 -21.375 1.00 0.00 C ATOM 0 HA PRO A 40 -12.663 -5.709 -19.697 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -14.127 -6.685 -21.835 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -14.836 -6.288 -20.282 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -15.057 -4.834 -22.847 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -16.072 -4.711 -21.424 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -14.050 -2.854 -22.256 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -14.983 -2.793 -20.774 1.00 0.00 H new ATOM 623 N LYS A 41 -11.190 -4.612 -22.162 1.00 0.00 N ATOM 624 CA LYS A 41 -10.072 -4.799 -23.071 1.00 0.00 C ATOM 625 C LYS A 41 -8.762 -4.566 -22.314 1.00 0.00 C ATOM 626 O LYS A 41 -7.699 -4.994 -22.760 1.00 0.00 O ATOM 627 CB LYS A 41 -10.233 -3.915 -24.309 1.00 0.00 C ATOM 628 CG LYS A 41 -9.621 -4.581 -25.542 1.00 0.00 C ATOM 629 CD LYS A 41 -9.285 -3.545 -26.616 1.00 0.00 C ATOM 630 CE LYS A 41 -7.774 -3.455 -26.838 1.00 0.00 C ATOM 631 NZ LYS A 41 -7.163 -2.518 -25.870 1.00 0.00 N ATOM 0 H LYS A 41 -11.458 -3.640 -22.010 1.00 0.00 H new ATOM 0 HA LYS A 41 -10.049 -5.824 -23.442 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -11.291 -3.719 -24.485 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -9.754 -2.951 -24.137 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -8.718 -5.121 -25.257 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -10.317 -5.316 -25.946 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.778 -3.812 -27.551 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.671 -2.570 -26.319 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.325 -4.442 -26.730 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.569 -3.121 -27.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -6.557 -1.841 -26.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -7.912 -2.002 -25.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -6.589 -3.051 -25.186 1.00 0.00 H new ATOM 645 N LYS A 42 -8.882 -3.887 -21.182 1.00 0.00 N ATOM 646 CA LYS A 42 -7.721 -3.591 -20.360 1.00 0.00 C ATOM 647 C LYS A 42 -6.971 -4.890 -20.061 1.00 0.00 C ATOM 648 O LYS A 42 -7.576 -5.958 -19.983 1.00 0.00 O ATOM 649 CB LYS A 42 -8.135 -2.817 -19.107 1.00 0.00 C ATOM 650 CG LYS A 42 -8.441 -1.356 -19.442 1.00 0.00 C ATOM 651 CD LYS A 42 -7.369 -0.426 -18.869 1.00 0.00 C ATOM 652 CE LYS A 42 -7.712 1.040 -19.142 1.00 0.00 C ATOM 653 NZ LYS A 42 -8.323 1.660 -17.945 1.00 0.00 N ATOM 0 H LYS A 42 -9.766 -3.534 -20.815 1.00 0.00 H new ATOM 0 HA LYS A 42 -7.031 -2.939 -20.895 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.013 -3.283 -18.661 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.337 -2.865 -18.366 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.496 -1.231 -20.523 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -9.417 -1.084 -19.040 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -7.278 -0.588 -17.795 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.401 -0.665 -19.310 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -6.810 1.585 -19.421 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -8.399 1.108 -19.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -8.379 2.690 -18.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -9.280 1.277 -17.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -7.741 1.450 -17.109 1.00 0.00 H new