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 145:sc= -1.35 USER MOD Set 1.2: A 29 CYS SG : rot -52:sc= -1.32! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -7! C(o=-12!,f=-12!) USER MOD Set 1.4: A 39 CYS SG : rot 78:sc= -1.86 USER MOD Set 2.1: A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.2: A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 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+ -139:sc= 1.02 (180deg=0.0349) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 -18.950 10.491 -24.153 1.00 0.00 N ATOM 333 CA ASP A 22 -20.166 10.395 -23.364 1.00 0.00 C ATOM 334 C ASP A 22 -19.816 9.929 -21.949 1.00 0.00 C ATOM 335 O ASP A 22 -18.821 9.234 -21.749 1.00 0.00 O ATOM 336 CB ASP A 22 -21.138 9.379 -23.969 1.00 0.00 C ATOM 337 CG ASP A 22 -22.589 9.852 -24.071 1.00 0.00 C ATOM 338 OD1 ASP A 22 -23.121 10.280 -23.023 1.00 0.00 O ATOM 339 OD2 ASP A 22 -23.134 9.776 -25.193 1.00 0.00 O ATOM 0 HA ASP A 22 -20.636 11.379 -23.349 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -20.788 9.113 -24.966 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -21.110 8.470 -23.368 1.00 0.00 H new ATOM 344 N ARG A 23 -20.652 10.331 -21.004 1.00 0.00 N ATOM 345 CA ARG A 23 -20.443 9.964 -19.613 1.00 0.00 C ATOM 346 C ARG A 23 -20.579 8.451 -19.438 1.00 0.00 C ATOM 347 O ARG A 23 -20.252 7.912 -18.382 1.00 0.00 O ATOM 348 CB ARG A 23 -21.448 10.669 -18.700 1.00 0.00 C ATOM 349 CG ARG A 23 -21.022 10.569 -17.235 1.00 0.00 C ATOM 350 CD ARG A 23 -19.689 11.285 -17.002 1.00 0.00 C ATOM 351 NE ARG A 23 -19.679 11.913 -15.662 1.00 0.00 N ATOM 352 CZ ARG A 23 -18.566 12.235 -14.991 1.00 0.00 C ATOM 353 NH1 ARG A 23 -17.364 11.990 -15.530 1.00 0.00 N ATOM 354 NH2 ARG A 23 -18.653 12.802 -13.779 1.00 0.00 N ATOM 0 H ARG A 23 -21.476 10.908 -21.174 1.00 0.00 H new ATOM 0 HA ARG A 23 -19.436 10.276 -19.335 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -21.532 11.717 -18.987 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -22.435 10.223 -18.827 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -21.791 11.007 -16.598 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -20.931 9.521 -16.950 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -18.866 10.575 -17.086 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -19.535 12.044 -17.769 1.00 0.00 H new ATOM 0 HE ARG A 23 -20.577 12.113 -15.222 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -17.297 11.558 -16.452 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -16.516 12.235 -15.019 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -19.568 12.988 -13.368 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -17.805 13.047 -13.268 1.00 0.00 H new ATOM 368 N ASP A 24 -21.062 7.807 -20.491 1.00 0.00 N ATOM 369 CA ASP A 24 -21.246 6.365 -20.466 1.00 0.00 C ATOM 370 C ASP A 24 -20.592 5.752 -21.706 1.00 0.00 C ATOM 371 O ASP A 24 -21.035 4.715 -22.196 1.00 0.00 O ATOM 372 CB ASP A 24 -22.730 5.998 -20.485 1.00 0.00 C ATOM 373 CG ASP A 24 -23.479 6.266 -19.177 1.00 0.00 C ATOM 374 OD1 ASP A 24 -23.364 7.407 -18.681 1.00 0.00 O ATOM 375 OD2 ASP A 24 -24.149 5.323 -18.703 1.00 0.00 O ATOM 0 H ASP A 24 -21.331 8.257 -21.366 1.00 0.00 H new ATOM 0 HA ASP A 24 -20.792 5.983 -19.552 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -23.217 6.555 -21.286 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -22.824 4.940 -20.730 1.00 0.00 H new ATOM 380 N GLN A 25 -19.548 6.418 -22.177 1.00 0.00 N ATOM 381 CA GLN A 25 -18.829 5.952 -23.350 1.00 0.00 C ATOM 382 C GLN A 25 -17.366 5.672 -23.000 1.00 0.00 C ATOM 383 O GLN A 25 -16.633 6.580 -22.611 1.00 0.00 O ATOM 384 CB GLN A 25 -18.935 6.960 -24.496 1.00 0.00 C ATOM 385 CG GLN A 25 -18.555 6.315 -25.831 1.00 0.00 C ATOM 386 CD GLN A 25 -19.267 7.007 -26.995 1.00 0.00 C ATOM 387 OE1 GLN A 25 -20.230 6.507 -27.553 1.00 0.00 O ATOM 388 NE2 GLN A 25 -18.743 8.183 -27.329 1.00 0.00 N ATOM 0 H GLN A 25 -19.183 7.278 -21.767 1.00 0.00 H new ATOM 0 HA GLN A 25 -19.287 5.021 -23.685 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -19.952 7.347 -24.552 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -18.281 7.810 -24.299 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -17.476 6.373 -25.973 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -18.818 5.257 -25.816 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -17.936 8.545 -26.821 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -19.148 8.723 -28.093 1.00 0.00 H new ATOM 397 N CYS A 26 -16.986 4.411 -23.150 1.00 0.00 N ATOM 398 CA CYS A 26 -15.623 4.001 -22.855 1.00 0.00 C ATOM 399 C CYS A 26 -14.680 4.754 -23.795 1.00 0.00 C ATOM 400 O CYS A 26 -14.951 4.869 -24.990 1.00 0.00 O ATOM 401 CB CYS A 26 -15.452 2.485 -22.967 1.00 0.00 C ATOM 402 SG CYS A 26 -13.712 2.026 -22.641 1.00 0.00 S ATOM 0 H CYS A 26 -17.597 3.661 -23.472 1.00 0.00 H new ATOM 0 HA CYS A 26 -15.380 4.252 -21.822 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -16.108 1.983 -22.256 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -15.745 2.150 -23.962 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.674 0.889 -22.012 1.00 0.00 H new ATOM 407 N ALA A 27 -13.592 5.246 -23.221 1.00 0.00 N ATOM 408 CA ALA A 27 -12.607 5.984 -23.993 1.00 0.00 C ATOM 409 C ALA A 27 -11.389 5.093 -24.243 1.00 0.00 C ATOM 410 O ALA A 27 -10.256 5.569 -24.241 1.00 0.00 O ATOM 411 CB ALA A 27 -12.244 7.275 -23.257 1.00 0.00 C ATOM 0 H ALA A 27 -13.371 5.148 -22.230 1.00 0.00 H new ATOM 0 HA ALA A 27 -13.014 6.266 -24.964 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -11.505 7.829 -23.836 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -13.138 7.886 -23.131 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.830 7.032 -22.278 1.00 0.00 H new ATOM 417 N TYR A 28 -11.665 3.813 -24.452 1.00 0.00 N ATOM 418 CA TYR A 28 -10.606 2.851 -24.703 1.00 0.00 C ATOM 419 C TYR A 28 -10.948 1.958 -25.898 1.00 0.00 C ATOM 420 O TYR A 28 -10.188 1.887 -26.862 1.00 0.00 O ATOM 421 CB TYR A 28 -10.515 1.986 -23.444 1.00 0.00 C ATOM 422 CG TYR A 28 -9.135 1.367 -23.214 1.00 0.00 C ATOM 423 CD1 TYR A 28 -8.088 2.154 -22.781 1.00 0.00 C ATOM 424 CD2 TYR A 28 -8.938 0.019 -23.437 1.00 0.00 C ATOM 425 CE1 TYR A 28 -6.789 1.571 -22.564 1.00 0.00 C ATOM 426 CE2 TYR A 28 -7.639 -0.564 -23.220 1.00 0.00 C ATOM 427 CZ TYR A 28 -6.630 0.241 -22.793 1.00 0.00 C ATOM 428 OH TYR A 28 -5.403 -0.310 -22.588 1.00 0.00 O ATOM 0 H TYR A 28 -12.607 3.421 -24.452 1.00 0.00 H new ATOM 0 HA TYR A 28 -9.669 3.361 -24.928 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -10.778 2.593 -22.578 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -11.254 1.187 -23.510 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.243 3.208 -22.605 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -9.758 -0.598 -23.774 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.961 2.177 -22.227 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.470 -1.617 -23.393 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.437 -1.268 -22.790 1.00 0.00 H new ATOM 438 N CYS A 29 -12.093 1.298 -25.794 1.00 0.00 N ATOM 439 CA CYS A 29 -12.545 0.413 -26.853 1.00 0.00 C ATOM 440 C CYS A 29 -13.565 1.168 -27.709 1.00 0.00 C ATOM 441 O CYS A 29 -13.656 0.943 -28.914 1.00 0.00 O ATOM 442 CB CYS A 29 -13.121 -0.890 -26.294 1.00 0.00 C ATOM 443 SG CYS A 29 -14.533 -0.524 -25.187 1.00 0.00 S ATOM 0 H CYS A 29 -12.721 1.359 -24.992 1.00 0.00 H new ATOM 0 HA CYS A 29 -11.697 0.122 -27.473 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -13.446 -1.534 -27.111 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -12.350 -1.433 -25.747 1.00 0.00 H new ATOM 0 HG CYS A 29 -14.174 0.360 -24.304 1.00 0.00 H new ATOM 448 N LYS A 30 -14.305 2.048 -27.050 1.00 0.00 N ATOM 449 CA LYS A 30 -15.313 2.838 -27.735 1.00 0.00 C ATOM 450 C LYS A 30 -16.686 2.193 -27.530 1.00 0.00 C ATOM 451 O LYS A 30 -17.565 2.310 -28.381 1.00 0.00 O ATOM 452 CB LYS A 30 -14.938 3.028 -29.206 1.00 0.00 C ATOM 453 CG LYS A 30 -15.579 4.295 -29.776 1.00 0.00 C ATOM 454 CD LYS A 30 -14.626 5.487 -29.671 1.00 0.00 C ATOM 455 CE LYS A 30 -15.004 6.389 -28.495 1.00 0.00 C ATOM 456 NZ LYS A 30 -15.690 7.609 -28.975 1.00 0.00 N ATOM 0 H LYS A 30 -14.226 2.231 -26.050 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.363 3.841 -27.311 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -13.854 3.089 -29.304 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.262 2.161 -29.782 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -15.850 4.132 -30.819 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -16.501 4.514 -29.238 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -13.604 5.130 -29.546 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -14.652 6.061 -30.597 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -15.653 5.847 -27.808 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -14.108 6.664 -27.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -15.939 8.209 -28.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -15.059 8.134 -29.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -16.555 7.342 -29.487 1.00 0.00 H new ATOM 470 N GLU A 31 -16.826 1.525 -26.393 1.00 0.00 N ATOM 471 CA GLU A 31 -18.077 0.862 -26.065 1.00 0.00 C ATOM 472 C GLU A 31 -18.758 1.564 -24.889 1.00 0.00 C ATOM 473 O GLU A 31 -18.134 1.795 -23.853 1.00 0.00 O ATOM 474 CB GLU A 31 -17.847 -0.620 -25.761 1.00 0.00 C ATOM 475 CG GLU A 31 -18.858 -1.495 -26.504 1.00 0.00 C ATOM 476 CD GLU A 31 -20.199 -1.529 -25.769 1.00 0.00 C ATOM 477 OE1 GLU A 31 -20.192 -1.952 -24.593 1.00 0.00 O ATOM 478 OE2 GLU A 31 -21.203 -1.131 -26.400 1.00 0.00 O ATOM 0 H GLU A 31 -16.094 1.429 -25.689 1.00 0.00 H new ATOM 0 HA GLU A 31 -18.737 0.924 -26.930 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -16.835 -0.902 -26.051 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -17.931 -0.792 -24.688 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -19.003 -1.112 -27.514 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -18.466 -2.508 -26.600 1.00 0.00 H new ATOM 485 N LYS A 32 -20.027 1.885 -25.087 1.00 0.00 N ATOM 486 CA LYS A 32 -20.799 2.556 -24.056 1.00 0.00 C ATOM 487 C LYS A 32 -21.364 1.515 -23.088 1.00 0.00 C ATOM 488 O LYS A 32 -21.719 0.410 -23.496 1.00 0.00 O ATOM 489 CB LYS A 32 -21.868 3.454 -24.685 1.00 0.00 C ATOM 490 CG LYS A 32 -22.917 2.621 -25.426 1.00 0.00 C ATOM 491 CD LYS A 32 -23.481 3.390 -26.622 1.00 0.00 C ATOM 492 CE LYS A 32 -23.574 2.491 -27.856 1.00 0.00 C ATOM 493 NZ LYS A 32 -24.978 2.373 -28.307 1.00 0.00 N ATOM 0 H LYS A 32 -20.541 1.693 -25.947 1.00 0.00 H new ATOM 0 HA LYS A 32 -20.160 3.220 -23.474 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -22.352 4.048 -23.909 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -21.399 4.154 -25.377 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -22.471 1.687 -25.767 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -23.726 2.357 -24.744 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -24.469 3.779 -26.376 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -22.845 4.248 -26.840 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -22.961 2.901 -28.659 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -23.176 1.503 -27.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -25.023 1.759 -29.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -25.554 1.961 -27.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -25.346 3.316 -28.548 1.00 0.00 H new ATOM 507 N GLY A 33 -21.430 1.904 -21.823 1.00 0.00 N ATOM 508 CA GLY A 33 -21.945 1.018 -20.793 1.00 0.00 C ATOM 509 C GLY A 33 -20.947 0.875 -19.643 1.00 0.00 C ATOM 510 O GLY A 33 -21.343 0.720 -18.488 1.00 0.00 O ATOM 0 H GLY A 33 -21.135 2.821 -21.488 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -22.890 1.407 -20.413 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -22.153 0.038 -21.222 1.00 0.00 H new ATOM 514 N HIS A 34 -19.672 0.933 -19.997 1.00 0.00 N ATOM 515 CA HIS A 34 -18.614 0.812 -19.009 1.00 0.00 C ATOM 516 C HIS A 34 -17.625 1.969 -19.172 1.00 0.00 C ATOM 517 O HIS A 34 -17.683 2.706 -20.154 1.00 0.00 O ATOM 518 CB HIS A 34 -17.943 -0.560 -19.096 1.00 0.00 C ATOM 519 CG HIS A 34 -17.129 -0.766 -20.352 1.00 0.00 C ATOM 520 ND1 HIS A 34 -17.648 -1.350 -21.493 1.00 0.00 N ATOM 521 CD2 HIS A 34 -15.829 -0.459 -20.632 1.00 0.00 C ATOM 522 CE1 HIS A 34 -16.695 -1.390 -22.413 1.00 0.00 C ATOM 523 NE2 HIS A 34 -15.569 -0.837 -21.877 1.00 0.00 N ATOM 0 H HIS A 34 -19.347 1.062 -20.955 1.00 0.00 H new ATOM 0 HA HIS A 34 -19.037 0.881 -18.007 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -17.295 -0.692 -18.229 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -18.710 -1.333 -19.041 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -18.602 -1.692 -21.607 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -15.131 0.011 -19.955 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -16.793 -1.790 -23.411 1.00 0.00 H new ATOM 531 N TRP A 35 -16.739 2.089 -18.194 1.00 0.00 N ATOM 532 CA TRP A 35 -15.738 3.143 -18.216 1.00 0.00 C ATOM 533 C TRP A 35 -14.411 2.525 -18.660 1.00 0.00 C ATOM 534 O TRP A 35 -14.215 1.316 -18.543 1.00 0.00 O ATOM 535 CB TRP A 35 -15.648 3.844 -16.860 1.00 0.00 C ATOM 536 CG TRP A 35 -16.644 4.991 -16.683 1.00 0.00 C ATOM 537 CD1 TRP A 35 -17.891 5.083 -17.167 1.00 0.00 C ATOM 538 CD2 TRP A 35 -16.426 6.214 -15.950 1.00 0.00 C ATOM 539 NE1 TRP A 35 -18.489 6.271 -16.800 1.00 0.00 N ATOM 540 CE2 TRP A 35 -17.570 6.981 -16.036 1.00 0.00 C ATOM 541 CE3 TRP A 35 -15.299 6.658 -15.236 1.00 0.00 C ATOM 542 CZ2 TRP A 35 -17.699 8.237 -15.432 1.00 0.00 C ATOM 543 CZ3 TRP A 35 -15.443 7.916 -14.639 1.00 0.00 C ATOM 544 CH2 TRP A 35 -16.588 8.700 -14.716 1.00 0.00 C ATOM 0 H TRP A 35 -16.693 1.474 -17.381 1.00 0.00 H new ATOM 0 HA TRP A 35 -16.014 3.922 -18.927 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -15.812 3.109 -16.072 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -14.637 4.231 -16.729 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -18.367 4.323 -17.768 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -19.432 6.573 -17.044 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -14.394 6.075 -15.155 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -18.606 8.818 -15.514 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -14.605 8.305 -14.079 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -16.621 9.662 -14.226 1.00 0.00 H new ATOM 555 N ALA A 36 -13.534 3.383 -19.161 1.00 0.00 N ATOM 556 CA ALA A 36 -12.230 2.936 -19.622 1.00 0.00 C ATOM 557 C ALA A 36 -11.499 2.239 -18.473 1.00 0.00 C ATOM 558 O ALA A 36 -10.778 1.266 -18.691 1.00 0.00 O ATOM 559 CB ALA A 36 -11.447 4.128 -20.173 1.00 0.00 C ATOM 0 H ALA A 36 -13.701 4.385 -19.258 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.336 2.214 -20.431 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.469 3.793 -20.519 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.994 4.569 -21.006 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.318 4.873 -19.388 1.00 0.00 H new ATOM 565 N LYS A 37 -11.709 2.764 -17.275 1.00 0.00 N ATOM 566 CA LYS A 37 -11.078 2.204 -16.092 1.00 0.00 C ATOM 567 C LYS A 37 -11.621 0.795 -15.847 1.00 0.00 C ATOM 568 O LYS A 37 -11.017 0.011 -15.117 1.00 0.00 O ATOM 569 CB LYS A 37 -11.251 3.145 -14.897 1.00 0.00 C ATOM 570 CG LYS A 37 -10.126 4.183 -14.850 1.00 0.00 C ATOM 571 CD LYS A 37 -10.206 5.019 -13.570 1.00 0.00 C ATOM 572 CE LYS A 37 -10.675 6.444 -13.876 1.00 0.00 C ATOM 573 NZ LYS A 37 -9.581 7.411 -13.637 1.00 0.00 N ATOM 0 H LYS A 37 -12.307 3.571 -17.098 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.003 2.110 -16.243 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.215 3.650 -14.964 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.257 2.568 -13.973 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.160 3.681 -14.901 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.192 4.836 -15.720 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.893 4.549 -12.866 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.228 5.049 -13.089 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.007 6.510 -14.912 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.532 6.693 -13.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.915 8.373 -13.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.283 7.360 -12.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.774 7.181 -14.252 1.00 0.00 H new ATOM 587 N ASP A 38 -12.755 0.515 -16.473 1.00 0.00 N ATOM 588 CA ASP A 38 -13.386 -0.785 -16.333 1.00 0.00 C ATOM 589 C ASP A 38 -13.537 -1.426 -17.714 1.00 0.00 C ATOM 590 O ASP A 38 -14.420 -2.257 -17.923 1.00 0.00 O ATOM 591 CB ASP A 38 -14.780 -0.658 -15.716 1.00 0.00 C ATOM 592 CG ASP A 38 -15.240 -1.868 -14.901 1.00 0.00 C ATOM 593 OD1 ASP A 38 -14.642 -2.948 -15.100 1.00 0.00 O ATOM 594 OD2 ASP A 38 -16.180 -1.687 -14.096 1.00 0.00 O ATOM 0 H ASP A 38 -13.253 1.167 -17.079 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.759 -1.395 -15.683 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -14.797 0.222 -15.073 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -15.500 -0.483 -16.515 1.00 0.00 H new ATOM 599 N CYS A 39 -12.663 -1.015 -18.621 1.00 0.00 N ATOM 600 CA CYS A 39 -12.688 -1.537 -19.976 1.00 0.00 C ATOM 601 C CYS A 39 -12.331 -3.025 -19.924 1.00 0.00 C ATOM 602 O CYS A 39 -11.357 -3.410 -19.280 1.00 0.00 O ATOM 603 CB CYS A 39 -11.751 -0.757 -20.901 1.00 0.00 C ATOM 604 SG CYS A 39 -11.978 -1.308 -22.631 1.00 0.00 S ATOM 0 H CYS A 39 -11.932 -0.326 -18.443 1.00 0.00 H new ATOM 0 HA CYS A 39 -13.687 -1.418 -20.396 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -11.954 0.311 -20.821 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -10.716 -0.908 -20.595 1.00 0.00 H new ATOM 0 HG CYS A 39 -13.053 -0.767 -23.121 1.00 0.00 H new ATOM 609 N PRO A 40 -13.161 -3.839 -20.629 1.00 0.00 N ATOM 610 CA PRO A 40 -12.943 -5.275 -20.669 1.00 0.00 C ATOM 611 C PRO A 40 -11.766 -5.625 -21.582 1.00 0.00 C ATOM 612 O PRO A 40 -11.438 -6.798 -21.755 1.00 0.00 O ATOM 613 CB PRO A 40 -14.261 -5.860 -21.148 1.00 0.00 C ATOM 614 CG PRO A 40 -15.014 -4.712 -21.800 1.00 0.00 C ATOM 615 CD PRO A 40 -14.324 -3.417 -21.403 1.00 0.00 C ATOM 0 HA PRO A 40 -12.670 -5.687 -19.697 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -14.094 -6.670 -21.858 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -14.829 -6.277 -20.316 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -15.019 -4.825 -22.884 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -16.055 -4.705 -21.476 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -14.028 -2.841 -22.280 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -14.984 -2.782 -20.812 1.00 0.00 H new ATOM 623 N LYS A 41 -11.164 -4.587 -22.143 1.00 0.00 N ATOM 624 CA LYS A 41 -10.031 -4.770 -23.034 1.00 0.00 C ATOM 625 C LYS A 41 -8.733 -4.627 -22.237 1.00 0.00 C ATOM 626 O LYS A 41 -7.679 -5.087 -22.674 1.00 0.00 O ATOM 627 CB LYS A 41 -10.129 -3.819 -24.228 1.00 0.00 C ATOM 628 CG LYS A 41 -9.571 -4.469 -25.495 1.00 0.00 C ATOM 629 CD LYS A 41 -9.204 -3.412 -26.539 1.00 0.00 C ATOM 630 CE LYS A 41 -7.729 -3.517 -26.930 1.00 0.00 C ATOM 631 NZ LYS A 41 -7.574 -4.348 -28.146 1.00 0.00 N ATOM 0 H LYS A 41 -11.440 -3.616 -21.998 1.00 0.00 H new ATOM 0 HA LYS A 41 -10.036 -5.775 -23.456 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -11.170 -3.537 -24.388 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -9.580 -2.902 -24.013 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -8.690 -5.061 -25.246 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -10.309 -5.155 -25.911 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.828 -3.537 -27.424 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.409 -2.418 -26.143 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.322 -2.522 -27.108 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.159 -3.953 -26.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -6.567 -4.410 -28.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -7.944 -5.303 -27.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -8.102 -3.916 -28.931 1.00 0.00 H new ATOM 645 N LYS A 42 -8.852 -3.987 -21.083 1.00 0.00 N ATOM 646 CA LYS A 42 -7.700 -3.778 -20.222 1.00 0.00 C ATOM 647 C LYS A 42 -7.195 -5.130 -19.715 1.00 0.00 C ATOM 648 O LYS A 42 -7.875 -5.799 -18.940 1.00 0.00 O ATOM 649 CB LYS A 42 -8.041 -2.790 -19.104 1.00 0.00 C ATOM 650 CG LYS A 42 -7.934 -1.345 -19.597 1.00 0.00 C ATOM 651 CD LYS A 42 -7.987 -0.361 -18.426 1.00 0.00 C ATOM 652 CE LYS A 42 -7.187 0.905 -18.738 1.00 0.00 C ATOM 653 NZ LYS A 42 -8.062 2.097 -18.690 1.00 0.00 N ATOM 0 H LYS A 42 -9.728 -3.607 -20.724 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.883 -3.323 -20.782 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.051 -2.980 -18.741 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.366 -2.941 -18.262 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -7.002 -1.212 -20.146 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.746 -1.133 -20.292 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -9.023 -0.098 -18.214 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.589 -0.835 -17.529 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -6.374 1.014 -18.020 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -6.732 0.820 -19.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.822 2.736 -19.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -9.056 1.802 -18.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -7.925 2.592 -17.786 1.00 0.00 H new