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= -1.51 USER MOD Set 1.2: A 29 CYS SG : rot -51:sc= -3.13! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -9.37! K(o=-15!,f=-12) USER MOD Set 1.4: A 39 CYS SG : rot 88:sc= -1.06 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.04) 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+ 179:sc= 0.0767 (180deg=0.0766) 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+ 157:sc= 0 (180deg=-0.378) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 -19.503 10.166 -24.512 1.00 0.00 N ATOM 333 CA ASP A 22 -20.622 9.920 -23.619 1.00 0.00 C ATOM 334 C ASP A 22 -20.106 9.791 -22.185 1.00 0.00 C ATOM 335 O ASP A 22 -19.094 9.134 -21.941 1.00 0.00 O ATOM 336 CB ASP A 22 -21.339 8.618 -23.982 1.00 0.00 C ATOM 337 CG ASP A 22 -22.860 8.733 -24.111 1.00 0.00 C ATOM 338 OD1 ASP A 22 -23.408 9.694 -23.532 1.00 0.00 O ATOM 339 OD2 ASP A 22 -23.439 7.855 -24.787 1.00 0.00 O ATOM 0 HA ASP A 22 -21.318 10.754 -23.712 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -20.936 8.249 -24.925 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -21.109 7.870 -23.223 1.00 0.00 H new ATOM 344 N ARG A 23 -20.824 10.428 -21.272 1.00 0.00 N ATOM 345 CA ARG A 23 -20.451 10.394 -19.868 1.00 0.00 C ATOM 346 C ARG A 23 -20.495 8.957 -19.343 1.00 0.00 C ATOM 347 O ARG A 23 -20.004 8.677 -18.251 1.00 0.00 O ATOM 348 CB ARG A 23 -21.386 11.266 -19.028 1.00 0.00 C ATOM 349 CG ARG A 23 -20.777 12.648 -18.784 1.00 0.00 C ATOM 350 CD ARG A 23 -19.372 12.530 -18.187 1.00 0.00 C ATOM 351 NE ARG A 23 -19.288 13.315 -16.936 1.00 0.00 N ATOM 352 CZ ARG A 23 -18.151 13.528 -16.258 1.00 0.00 C ATOM 353 NH1 ARG A 23 -16.998 13.018 -16.708 1.00 0.00 N ATOM 354 NH2 ARG A 23 -18.170 14.252 -15.131 1.00 0.00 N ATOM 0 H ARG A 23 -21.663 10.971 -21.477 1.00 0.00 H new ATOM 0 HA ARG A 23 -19.437 10.785 -19.784 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -22.344 11.372 -19.536 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -21.584 10.778 -18.073 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -20.732 13.201 -19.722 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -21.416 13.217 -18.109 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -19.140 11.484 -17.986 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -18.632 12.889 -18.902 1.00 0.00 H new ATOM 0 HE ARG A 23 -20.148 13.719 -16.566 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -16.984 12.467 -17.567 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -16.133 13.180 -16.192 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -19.049 14.641 -14.789 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -17.306 14.415 -14.615 1.00 0.00 H new ATOM 368 N ASP A 24 -21.088 8.086 -20.145 1.00 0.00 N ATOM 369 CA ASP A 24 -21.203 6.686 -19.775 1.00 0.00 C ATOM 370 C ASP A 24 -20.630 5.817 -20.896 1.00 0.00 C ATOM 371 O ASP A 24 -21.129 4.723 -21.157 1.00 0.00 O ATOM 372 CB ASP A 24 -22.667 6.288 -19.571 1.00 0.00 C ATOM 373 CG ASP A 24 -23.289 6.765 -18.258 1.00 0.00 C ATOM 374 OD1 ASP A 24 -23.189 6.004 -17.272 1.00 0.00 O ATOM 375 OD2 ASP A 24 -23.851 7.882 -18.270 1.00 0.00 O ATOM 0 H ASP A 24 -21.494 8.323 -21.050 1.00 0.00 H new ATOM 0 HA ASP A 24 -20.655 6.538 -18.844 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -23.254 6.684 -20.399 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -22.743 5.202 -19.618 1.00 0.00 H new ATOM 380 N GLN A 25 -19.589 6.337 -21.530 1.00 0.00 N ATOM 381 CA GLN A 25 -18.941 5.622 -22.617 1.00 0.00 C ATOM 382 C GLN A 25 -17.536 5.183 -22.202 1.00 0.00 C ATOM 383 O GLN A 25 -17.114 5.427 -21.072 1.00 0.00 O ATOM 384 CB GLN A 25 -18.897 6.478 -23.885 1.00 0.00 C ATOM 385 CG GLN A 25 -19.825 5.912 -24.961 1.00 0.00 C ATOM 386 CD GLN A 25 -19.368 6.338 -26.358 1.00 0.00 C ATOM 387 OE1 GLN A 25 -18.970 7.467 -26.592 1.00 0.00 O ATOM 388 NE2 GLN A 25 -19.449 5.374 -27.270 1.00 0.00 N ATOM 0 H GLN A 25 -19.178 7.245 -21.312 1.00 0.00 H new ATOM 0 HA GLN A 25 -19.527 4.730 -22.840 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -19.190 7.501 -23.648 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -17.876 6.519 -24.265 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -19.842 4.824 -24.896 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -20.844 6.258 -24.786 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -19.791 4.450 -27.006 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -19.169 5.558 -28.233 1.00 0.00 H new ATOM 397 N CYS A 26 -16.849 4.545 -23.138 1.00 0.00 N ATOM 398 CA CYS A 26 -15.499 4.072 -22.883 1.00 0.00 C ATOM 399 C CYS A 26 -14.551 4.776 -23.855 1.00 0.00 C ATOM 400 O CYS A 26 -14.830 4.863 -25.049 1.00 0.00 O ATOM 401 CB CYS A 26 -15.404 2.548 -22.998 1.00 0.00 C ATOM 402 SG CYS A 26 -13.670 2.010 -22.767 1.00 0.00 S ATOM 0 H CYS A 26 -17.202 4.345 -24.074 1.00 0.00 H new ATOM 0 HA CYS A 26 -15.213 4.314 -21.859 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -16.042 2.078 -22.250 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -15.767 2.225 -23.974 1.00 0.00 H new ATOM 0 HG CYS A 26 -12.956 3.014 -22.353 1.00 0.00 H new ATOM 407 N ALA A 27 -13.447 5.263 -23.305 1.00 0.00 N ATOM 408 CA ALA A 27 -12.455 5.958 -24.108 1.00 0.00 C ATOM 409 C ALA A 27 -11.259 5.035 -24.344 1.00 0.00 C ATOM 410 O ALA A 27 -10.113 5.484 -24.344 1.00 0.00 O ATOM 411 CB ALA A 27 -12.058 7.262 -23.413 1.00 0.00 C ATOM 0 H ALA A 27 -13.218 5.190 -22.314 1.00 0.00 H new ATOM 0 HA ALA A 27 -12.866 6.221 -25.083 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -11.314 7.783 -24.015 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.938 7.894 -23.296 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.639 7.038 -22.432 1.00 0.00 H new ATOM 417 N TYR A 28 -11.563 3.761 -24.539 1.00 0.00 N ATOM 418 CA TYR A 28 -10.528 2.770 -24.776 1.00 0.00 C ATOM 419 C TYR A 28 -10.886 1.875 -25.963 1.00 0.00 C ATOM 420 O TYR A 28 -10.087 1.711 -26.885 1.00 0.00 O ATOM 421 CB TYR A 28 -10.464 1.915 -23.509 1.00 0.00 C ATOM 422 CG TYR A 28 -9.074 1.352 -23.206 1.00 0.00 C ATOM 423 CD1 TYR A 28 -8.012 2.209 -23.003 1.00 0.00 C ATOM 424 CD2 TYR A 28 -8.883 -0.013 -23.137 1.00 0.00 C ATOM 425 CE1 TYR A 28 -6.703 1.679 -22.719 1.00 0.00 C ATOM 426 CE2 TYR A 28 -7.574 -0.543 -22.852 1.00 0.00 C ATOM 427 CZ TYR A 28 -6.549 0.329 -22.657 1.00 0.00 C ATOM 428 OH TYR A 28 -5.313 -0.171 -22.389 1.00 0.00 O ATOM 0 H TYR A 28 -12.514 3.391 -24.538 1.00 0.00 H new ATOM 0 HA TYR A 28 -9.578 3.255 -25.002 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -10.794 2.515 -22.661 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -11.166 1.087 -23.606 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.162 3.277 -23.057 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -9.714 -0.684 -23.297 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.863 2.339 -22.559 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.410 -1.609 -22.795 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.352 -1.150 -22.374 1.00 0.00 H new ATOM 438 N CYS A 29 -12.086 1.319 -25.903 1.00 0.00 N ATOM 439 CA CYS A 29 -12.560 0.444 -26.963 1.00 0.00 C ATOM 440 C CYS A 29 -13.689 1.159 -27.708 1.00 0.00 C ATOM 441 O CYS A 29 -14.042 0.777 -28.822 1.00 0.00 O ATOM 442 CB CYS A 29 -13.007 -0.914 -26.418 1.00 0.00 C ATOM 443 SG CYS A 29 -14.467 -0.704 -25.334 1.00 0.00 S ATOM 0 H CYS A 29 -12.745 1.457 -25.137 1.00 0.00 H new ATOM 0 HA CYS A 29 -11.745 0.234 -27.656 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -13.250 -1.584 -27.243 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -12.193 -1.377 -25.860 1.00 0.00 H new ATOM 0 HG CYS A 29 -14.221 0.215 -24.448 1.00 0.00 H new ATOM 448 N LYS A 30 -14.223 2.185 -27.063 1.00 0.00 N ATOM 449 CA LYS A 30 -15.305 2.958 -27.650 1.00 0.00 C ATOM 450 C LYS A 30 -16.642 2.294 -27.313 1.00 0.00 C ATOM 451 O LYS A 30 -17.632 2.493 -28.015 1.00 0.00 O ATOM 452 CB LYS A 30 -15.074 3.148 -29.150 1.00 0.00 C ATOM 453 CG LYS A 30 -15.340 4.596 -29.567 1.00 0.00 C ATOM 454 CD LYS A 30 -14.034 5.387 -29.666 1.00 0.00 C ATOM 455 CE LYS A 30 -14.211 6.808 -29.127 1.00 0.00 C ATOM 456 NZ LYS A 30 -14.384 7.767 -30.241 1.00 0.00 N ATOM 0 H LYS A 30 -13.927 2.500 -26.139 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.331 3.961 -27.225 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -14.049 2.876 -29.401 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.727 2.479 -29.710 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -15.853 4.613 -30.528 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -16.003 5.071 -28.843 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -13.252 4.876 -29.104 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -13.707 5.427 -30.705 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -15.078 6.848 -28.467 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.343 7.088 -28.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.503 8.726 -29.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.545 7.741 -30.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -15.226 7.508 -30.794 1.00 0.00 H new ATOM 470 N GLU A 31 -16.626 1.518 -26.239 1.00 0.00 N ATOM 471 CA GLU A 31 -17.825 0.824 -25.800 1.00 0.00 C ATOM 472 C GLU A 31 -18.739 1.778 -25.029 1.00 0.00 C ATOM 473 O GLU A 31 -18.275 2.766 -24.462 1.00 0.00 O ATOM 474 CB GLU A 31 -17.471 -0.400 -24.954 1.00 0.00 C ATOM 475 CG GLU A 31 -18.726 -1.023 -24.339 1.00 0.00 C ATOM 476 CD GLU A 31 -19.654 -1.574 -25.425 1.00 0.00 C ATOM 477 OE1 GLU A 31 -19.168 -2.414 -26.212 1.00 0.00 O ATOM 478 OE2 GLU A 31 -20.827 -1.142 -25.441 1.00 0.00 O ATOM 0 H GLU A 31 -15.802 1.355 -25.660 1.00 0.00 H new ATOM 0 HA GLU A 31 -18.361 0.473 -26.682 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -16.960 -1.138 -25.572 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -16.779 -0.112 -24.163 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -18.442 -1.825 -23.658 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -19.255 -0.275 -23.748 1.00 0.00 H new ATOM 485 N LYS A 32 -20.023 1.450 -25.033 1.00 0.00 N ATOM 486 CA LYS A 32 -21.007 2.265 -24.341 1.00 0.00 C ATOM 487 C LYS A 32 -21.614 1.458 -23.192 1.00 0.00 C ATOM 488 O LYS A 32 -22.285 0.452 -23.421 1.00 0.00 O ATOM 489 CB LYS A 32 -22.043 2.807 -25.328 1.00 0.00 C ATOM 490 CG LYS A 32 -22.929 1.681 -25.865 1.00 0.00 C ATOM 491 CD LYS A 32 -24.281 1.659 -25.149 1.00 0.00 C ATOM 492 CE LYS A 32 -24.853 0.240 -25.102 1.00 0.00 C ATOM 493 NZ LYS A 32 -25.273 -0.105 -23.725 1.00 0.00 N ATOM 0 H LYS A 32 -20.405 0.630 -25.505 1.00 0.00 H new ATOM 0 HA LYS A 32 -20.533 3.142 -23.899 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -22.661 3.558 -24.836 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -21.537 3.303 -26.156 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -23.083 1.814 -26.936 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -22.427 0.723 -25.731 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -24.166 2.042 -24.135 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -24.979 2.320 -25.662 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -25.704 0.162 -25.778 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -24.104 -0.472 -25.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -25.674 -1.064 -23.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -24.449 -0.067 -23.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -25.991 0.574 -23.401 1.00 0.00 H new ATOM 507 N GLY A 33 -21.357 1.928 -21.980 1.00 0.00 N ATOM 508 CA GLY A 33 -21.870 1.262 -20.795 1.00 0.00 C ATOM 509 C GLY A 33 -20.816 1.227 -19.686 1.00 0.00 C ATOM 510 O GLY A 33 -21.099 1.586 -18.544 1.00 0.00 O ATOM 0 H GLY A 33 -20.800 2.762 -21.793 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -22.760 1.780 -20.439 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -22.172 0.245 -21.047 1.00 0.00 H new ATOM 514 N HIS A 34 -19.623 0.792 -20.062 1.00 0.00 N ATOM 515 CA HIS A 34 -18.525 0.704 -19.114 1.00 0.00 C ATOM 516 C HIS A 34 -17.541 1.849 -19.362 1.00 0.00 C ATOM 517 O HIS A 34 -17.531 2.442 -20.440 1.00 0.00 O ATOM 518 CB HIS A 34 -17.861 -0.673 -19.178 1.00 0.00 C ATOM 519 CG HIS A 34 -17.039 -0.901 -20.423 1.00 0.00 C ATOM 520 ND1 HIS A 34 -17.367 -1.851 -21.375 1.00 0.00 N ATOM 521 CD2 HIS A 34 -15.900 -0.293 -20.863 1.00 0.00 C ATOM 522 CE1 HIS A 34 -16.458 -1.808 -22.339 1.00 0.00 C ATOM 523 NE2 HIS A 34 -15.550 -0.843 -22.020 1.00 0.00 N ATOM 0 H HIS A 34 -19.392 0.496 -21.011 1.00 0.00 H new ATOM 0 HA HIS A 34 -18.906 0.812 -18.099 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -17.221 -0.797 -18.305 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -18.633 -1.440 -19.119 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -18.171 -2.477 -21.341 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -15.372 0.501 -20.356 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -16.440 -2.429 -23.222 1.00 0.00 H new ATOM 531 N TRP A 35 -16.737 2.126 -18.346 1.00 0.00 N ATOM 532 CA TRP A 35 -15.751 3.190 -18.439 1.00 0.00 C ATOM 533 C TRP A 35 -14.418 2.563 -18.851 1.00 0.00 C ATOM 534 O TRP A 35 -14.236 1.351 -18.739 1.00 0.00 O ATOM 535 CB TRP A 35 -15.665 3.974 -17.129 1.00 0.00 C ATOM 536 CG TRP A 35 -16.559 5.214 -17.084 1.00 0.00 C ATOM 537 CD1 TRP A 35 -17.855 5.308 -17.412 1.00 0.00 C ATOM 538 CD2 TRP A 35 -16.169 6.541 -16.674 1.00 0.00 C ATOM 539 NE1 TRP A 35 -18.327 6.594 -17.243 1.00 0.00 N ATOM 540 CE2 TRP A 35 -17.269 7.368 -16.780 1.00 0.00 C ATOM 541 CE3 TRP A 35 -14.927 7.027 -16.227 1.00 0.00 C ATOM 542 CZ2 TRP A 35 -17.238 8.729 -16.457 1.00 0.00 C ATOM 543 CZ3 TRP A 35 -14.913 8.390 -15.908 1.00 0.00 C ATOM 544 CH2 TRP A 35 -16.011 9.236 -16.010 1.00 0.00 C ATOM 0 H TRP A 35 -16.748 1.632 -17.454 1.00 0.00 H new ATOM 0 HA TRP A 35 -16.040 3.920 -19.195 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -15.935 3.314 -16.305 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -14.631 4.279 -16.967 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -18.455 4.482 -17.764 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -19.277 6.917 -17.424 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -14.053 6.398 -16.137 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -18.113 9.355 -16.547 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -13.983 8.814 -15.558 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -15.919 10.279 -15.746 1.00 0.00 H new ATOM 555 N ALA A 36 -13.520 3.417 -19.320 1.00 0.00 N ATOM 556 CA ALA A 36 -12.208 2.962 -19.750 1.00 0.00 C ATOM 557 C ALA A 36 -11.515 2.245 -18.588 1.00 0.00 C ATOM 558 O ALA A 36 -10.840 1.238 -18.789 1.00 0.00 O ATOM 559 CB ALA A 36 -11.398 4.153 -20.266 1.00 0.00 C ATOM 0 H ALA A 36 -13.675 4.421 -19.412 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.299 2.250 -20.570 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.414 3.812 -20.588 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.918 4.609 -21.108 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.284 4.888 -19.469 1.00 0.00 H new ATOM 565 N LYS A 37 -11.709 2.793 -17.397 1.00 0.00 N ATOM 566 CA LYS A 37 -11.112 2.219 -16.203 1.00 0.00 C ATOM 567 C LYS A 37 -11.777 0.875 -15.902 1.00 0.00 C ATOM 568 O LYS A 37 -11.253 0.080 -15.123 1.00 0.00 O ATOM 569 CB LYS A 37 -11.178 3.212 -15.041 1.00 0.00 C ATOM 570 CG LYS A 37 -9.976 4.158 -15.059 1.00 0.00 C ATOM 571 CD LYS A 37 -10.168 5.269 -16.094 1.00 0.00 C ATOM 572 CE LYS A 37 -8.822 5.845 -16.535 1.00 0.00 C ATOM 573 NZ LYS A 37 -8.732 7.281 -16.185 1.00 0.00 N ATOM 0 H LYS A 37 -12.271 3.628 -17.234 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.052 2.022 -16.364 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.100 3.789 -15.103 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.204 2.670 -14.096 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.839 4.597 -14.071 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -9.070 3.596 -15.287 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.701 4.876 -16.960 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.786 6.061 -15.672 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.011 5.297 -16.056 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.701 5.719 -17.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -7.812 7.656 -16.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.495 7.803 -16.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.826 7.394 -15.155 1.00 0.00 H new ATOM 587 N ASP A 38 -12.920 0.661 -16.536 1.00 0.00 N ATOM 588 CA ASP A 38 -13.662 -0.574 -16.345 1.00 0.00 C ATOM 589 C ASP A 38 -13.729 -1.334 -17.671 1.00 0.00 C ATOM 590 O ASP A 38 -14.516 -2.267 -17.818 1.00 0.00 O ATOM 591 CB ASP A 38 -15.095 -0.292 -15.890 1.00 0.00 C ATOM 592 CG ASP A 38 -15.729 -1.388 -15.031 1.00 0.00 C ATOM 593 OD1 ASP A 38 -15.489 -1.360 -13.806 1.00 0.00 O ATOM 594 OD2 ASP A 38 -16.440 -2.230 -15.622 1.00 0.00 O ATOM 0 H ASP A 38 -13.351 1.322 -17.183 1.00 0.00 H new ATOM 0 HA ASP A 38 -13.150 -1.159 -15.581 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -15.104 0.641 -15.327 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -15.716 -0.138 -16.772 1.00 0.00 H new ATOM 599 N CYS A 39 -12.891 -0.905 -18.605 1.00 0.00 N ATOM 600 CA CYS A 39 -12.845 -1.533 -19.914 1.00 0.00 C ATOM 601 C CYS A 39 -12.378 -2.979 -19.737 1.00 0.00 C ATOM 602 O CYS A 39 -11.297 -3.225 -19.203 1.00 0.00 O ATOM 603 CB CYS A 39 -11.949 -0.758 -20.882 1.00 0.00 C ATOM 604 SG CYS A 39 -12.119 -1.437 -22.573 1.00 0.00 S ATOM 0 H CYS A 39 -12.239 -0.130 -18.480 1.00 0.00 H new ATOM 0 HA CYS A 39 -13.840 -1.526 -20.359 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -12.221 0.298 -20.876 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -10.910 -0.821 -20.559 1.00 0.00 H new ATOM 0 HG CYS A 39 -13.111 -0.854 -23.177 1.00 0.00 H new ATOM 609 N PRO A 40 -13.237 -3.923 -20.209 1.00 0.00 N ATOM 610 CA PRO A 40 -12.923 -5.338 -20.108 1.00 0.00 C ATOM 611 C PRO A 40 -11.863 -5.739 -21.136 1.00 0.00 C ATOM 612 O PRO A 40 -11.470 -6.903 -21.206 1.00 0.00 O ATOM 613 CB PRO A 40 -14.249 -6.051 -20.313 1.00 0.00 C ATOM 614 CG PRO A 40 -15.167 -5.040 -20.979 1.00 0.00 C ATOM 615 CD PRO A 40 -14.524 -3.669 -20.848 1.00 0.00 C ATOM 0 HA PRO A 40 -12.488 -5.605 -19.145 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -14.124 -6.936 -20.937 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -14.663 -6.387 -19.362 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -15.316 -5.293 -22.029 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -16.149 -5.047 -20.507 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -14.396 -3.197 -21.822 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -15.139 -2.999 -20.247 1.00 0.00 H new ATOM 623 N LYS A 41 -11.430 -4.753 -21.909 1.00 0.00 N ATOM 624 CA LYS A 41 -10.424 -4.989 -22.929 1.00 0.00 C ATOM 625 C LYS A 41 -9.038 -4.697 -22.350 1.00 0.00 C ATOM 626 O LYS A 41 -8.030 -5.161 -22.882 1.00 0.00 O ATOM 627 CB LYS A 41 -10.744 -4.186 -24.192 1.00 0.00 C ATOM 628 CG LYS A 41 -9.764 -4.520 -25.318 1.00 0.00 C ATOM 629 CD LYS A 41 -9.179 -3.247 -25.932 1.00 0.00 C ATOM 630 CE LYS A 41 -7.681 -3.135 -25.642 1.00 0.00 C ATOM 631 NZ LYS A 41 -6.894 -3.735 -26.742 1.00 0.00 N ATOM 0 H LYS A 41 -11.758 -3.789 -21.849 1.00 0.00 H new ATOM 0 HA LYS A 41 -10.429 -6.036 -23.234 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -11.762 -4.401 -24.516 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -10.699 -3.120 -23.970 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -8.959 -5.144 -24.931 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -10.274 -5.099 -26.089 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.345 -3.249 -27.009 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.696 -2.375 -25.532 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.406 -2.088 -25.519 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.448 -3.638 -24.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -5.880 -3.651 -26.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -7.145 -4.740 -26.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -7.104 -3.237 -27.631 1.00 0.00 H new ATOM 645 N LYS A 42 -9.033 -3.933 -21.269 1.00 0.00 N ATOM 646 CA LYS A 42 -7.787 -3.574 -20.612 1.00 0.00 C ATOM 647 C LYS A 42 -6.958 -4.839 -20.378 1.00 0.00 C ATOM 648 O LYS A 42 -7.277 -5.641 -19.502 1.00 0.00 O ATOM 649 CB LYS A 42 -8.064 -2.775 -19.338 1.00 0.00 C ATOM 650 CG LYS A 42 -7.886 -1.275 -19.582 1.00 0.00 C ATOM 651 CD LYS A 42 -7.507 -0.550 -18.289 1.00 0.00 C ATOM 652 CE LYS A 42 -7.039 0.877 -18.578 1.00 0.00 C ATOM 653 NZ LYS A 42 -7.672 1.831 -17.639 1.00 0.00 N ATOM 0 H LYS A 42 -9.872 -3.552 -20.831 1.00 0.00 H new ATOM 0 HA LYS A 42 -7.195 -2.917 -21.249 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.079 -2.973 -18.994 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.389 -3.101 -18.546 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -7.113 -1.114 -20.333 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.810 -0.856 -19.981 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -8.364 -0.526 -17.616 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.716 -1.099 -17.778 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.954 0.935 -18.489 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -7.289 1.147 -19.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.089 2.690 -17.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -8.620 2.082 -17.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -7.752 1.392 -16.700 1.00 0.00 H new