USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 333 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 45 CYS SG : rot 171:sc= 1.78 USER MOD Set 1.2: A 48 CYS SG : rot -35:sc= -0.874 USER MOD Set 1.3: A 50 HIS :FLIP no HE2:sc= -0.193 F(o=-1.5,f=0.32) USER MOD Set 1.4: A 67 CYS SG : rot -126:sc= -0.336 USER MOD Set 1.5: A 70 CYS SG : rot 151:sc= -0.0574 USER MOD Set 2.1: A 28 CYS SG : rot 146:sc= -0.931 USER MOD Set 2.2: A 31 CYS SG : rot -55:sc= -0.546 USER MOD Set 2.3: A 53 CYS SG : rot 180:sc= 0.319 USER MOD Set 2.4: A 56 CYS SG : rot 84:sc= 0.277 USER MOD Set 3.1: A 27 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 32 GLN : amide:sc= -0.058 K(o=-0.058,f=-0.86) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot -18:sc= 0.234 USER MOD Single : A 43 ASN : amide:sc= -2.77! C(o=-2.8!,f=-4.3!) USER MOD Single : A 44 THR OG1 : rot 96:sc= 0.168 USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= -0.653 K(o=-0.65,f=-3!) USER MOD Single : A 64 THR OG1 : rot -33:sc= 0.062 USER MOD Single : A 68 LYS NZ :NH3+ -143:sc= -0.0966 (180deg=-0.903) USER MOD Single : A 71 SER OG : rot 150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 365 N ARG A 26 -8.060 -10.615 -2.348 1.00 0.00 N ATOM 366 CA ARG A 26 -7.285 -9.386 -2.466 1.00 0.00 C ATOM 367 C ARG A 26 -7.242 -8.641 -1.135 1.00 0.00 C ATOM 368 O ARG A 26 -8.139 -7.859 -0.819 1.00 0.00 O ATOM 369 CB ARG A 26 -7.882 -8.484 -3.548 1.00 0.00 C ATOM 370 CG ARG A 26 -8.215 -9.218 -4.837 1.00 0.00 C ATOM 371 CD ARG A 26 -6.962 -9.519 -5.646 1.00 0.00 C ATOM 372 NE ARG A 26 -6.753 -8.546 -6.714 1.00 0.00 N ATOM 373 CZ ARG A 26 -7.338 -8.624 -7.904 1.00 0.00 C ATOM 374 NH1 ARG A 26 -8.165 -9.625 -8.176 1.00 0.00 N ATOM 375 NH2 ARG A 26 -7.098 -7.700 -8.825 1.00 0.00 N ATOM 0 HA ARG A 26 -6.266 -9.654 -2.746 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.788 -8.017 -3.161 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -7.179 -7.681 -3.768 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.731 -10.149 -4.604 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.899 -8.615 -5.434 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.096 -9.523 -4.984 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.039 -10.518 -6.076 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.123 -7.763 -6.537 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.353 -10.337 -7.470 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.613 -9.682 -9.091 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.463 -6.928 -8.620 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -7.548 -7.761 -9.738 1.00 0.00 H new ATOM 389 N THR A 27 -6.191 -8.888 -0.359 1.00 0.00 N ATOM 390 CA THR A 27 -6.031 -8.243 0.938 1.00 0.00 C ATOM 391 C THR A 27 -4.640 -7.637 1.082 1.00 0.00 C ATOM 392 O THR A 27 -3.700 -8.045 0.399 1.00 0.00 O ATOM 393 CB THR A 27 -6.269 -9.234 2.093 1.00 0.00 C ATOM 394 OG1 THR A 27 -5.887 -10.555 1.691 1.00 0.00 O ATOM 395 CG2 THR A 27 -7.730 -9.231 2.516 1.00 0.00 C ATOM 0 H THR A 27 -5.438 -9.530 -0.607 1.00 0.00 H new ATOM 0 HA THR A 27 -6.778 -7.450 0.991 1.00 0.00 H new ATOM 0 HB THR A 27 -5.660 -8.922 2.942 1.00 0.00 H new ATOM 0 HG1 THR A 27 -6.040 -11.179 2.431 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.874 -9.938 3.333 1.00 0.00 H new ATOM 0 HG22 THR A 27 -8.011 -8.231 2.848 1.00 0.00 H new ATOM 0 HG23 THR A 27 -8.354 -9.521 1.671 1.00 0.00 H new ATOM 403 N CYS A 28 -4.514 -6.662 1.976 1.00 0.00 N ATOM 404 CA CYS A 28 -3.237 -5.999 2.211 1.00 0.00 C ATOM 405 C CYS A 28 -2.186 -6.997 2.689 1.00 0.00 C ATOM 406 O CYS A 28 -2.517 -8.068 3.196 1.00 0.00 O ATOM 407 CB CYS A 28 -3.400 -4.881 3.243 1.00 0.00 C ATOM 408 SG CYS A 28 -1.965 -3.766 3.365 1.00 0.00 S ATOM 0 H CYS A 28 -5.282 -6.313 2.550 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.902 -5.568 1.268 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.282 -4.293 2.990 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.584 -5.327 4.220 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.374 -2.559 3.623 1.00 0.00 H new ATOM 413 N ALA A 29 -0.917 -6.637 2.523 1.00 0.00 N ATOM 414 CA ALA A 29 0.182 -7.499 2.938 1.00 0.00 C ATOM 415 C ALA A 29 0.822 -6.990 4.225 1.00 0.00 C ATOM 416 O ALA A 29 1.783 -7.575 4.725 1.00 0.00 O ATOM 417 CB ALA A 29 1.222 -7.598 1.832 1.00 0.00 C ATOM 0 H ALA A 29 -0.625 -5.754 2.104 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.221 -8.493 3.132 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.037 -8.245 2.156 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.762 -8.015 0.936 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.613 -6.605 1.610 1.00 0.00 H new ATOM 423 N ARG A 30 0.284 -5.897 4.756 1.00 0.00 N ATOM 424 CA ARG A 30 0.805 -5.308 5.984 1.00 0.00 C ATOM 425 C ARG A 30 -0.256 -5.311 7.081 1.00 0.00 C ATOM 426 O ARG A 30 0.055 -5.484 8.260 1.00 0.00 O ATOM 427 CB ARG A 30 1.283 -3.877 5.726 1.00 0.00 C ATOM 428 CG ARG A 30 2.270 -3.763 4.576 1.00 0.00 C ATOM 429 CD ARG A 30 3.582 -4.464 4.897 1.00 0.00 C ATOM 430 NE ARG A 30 3.859 -4.477 6.330 1.00 0.00 N ATOM 431 CZ ARG A 30 4.090 -3.381 7.044 1.00 0.00 C ATOM 432 NH1 ARG A 30 4.076 -2.191 6.461 1.00 0.00 N ATOM 433 NH2 ARG A 30 4.335 -3.475 8.345 1.00 0.00 N ATOM 0 H ARG A 30 -0.512 -5.401 4.355 1.00 0.00 H new ATOM 0 HA ARG A 30 1.649 -5.911 6.317 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.419 -3.247 5.516 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.748 -3.489 6.632 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.834 -4.198 3.676 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.461 -2.711 4.362 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.546 -5.488 4.525 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.398 -3.964 4.375 1.00 0.00 H new ATOM 0 HE ARG A 30 3.876 -5.377 6.809 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.887 -2.115 5.461 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.254 -1.351 7.012 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.346 -4.389 8.797 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.512 -2.633 8.893 1.00 0.00 H new ATOM 447 N CYS A 31 -1.509 -5.118 6.685 1.00 0.00 N ATOM 448 CA CYS A 31 -2.617 -5.098 7.633 1.00 0.00 C ATOM 449 C CYS A 31 -3.663 -6.148 7.270 1.00 0.00 C ATOM 450 O CYS A 31 -4.572 -6.427 8.051 1.00 0.00 O ATOM 451 CB CYS A 31 -3.261 -3.711 7.666 1.00 0.00 C ATOM 452 SG CYS A 31 -4.056 -3.222 6.102 1.00 0.00 S ATOM 0 H CYS A 31 -1.783 -4.973 5.713 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.221 -5.332 8.621 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.005 -3.687 8.462 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.499 -2.974 7.919 1.00 0.00 H new ATOM 0 HG CYS A 31 -3.193 -3.300 5.133 1.00 0.00 H new ATOM 457 N GLN A 32 -3.525 -6.727 6.082 1.00 0.00 N ATOM 458 CA GLN A 32 -4.458 -7.746 5.616 1.00 0.00 C ATOM 459 C GLN A 32 -5.893 -7.233 5.665 1.00 0.00 C ATOM 460 O GLN A 32 -6.772 -7.874 6.240 1.00 0.00 O ATOM 461 CB GLN A 32 -4.327 -9.013 6.464 1.00 0.00 C ATOM 462 CG GLN A 32 -3.267 -9.977 5.958 1.00 0.00 C ATOM 463 CD GLN A 32 -3.766 -10.850 4.823 1.00 0.00 C ATOM 464 OE1 GLN A 32 -4.911 -11.303 4.830 1.00 0.00 O ATOM 465 NE2 GLN A 32 -2.907 -11.091 3.839 1.00 0.00 N ATOM 0 H GLN A 32 -2.776 -6.508 5.425 1.00 0.00 H new ATOM 0 HA GLN A 32 -4.212 -7.983 4.581 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.089 -8.731 7.490 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.289 -9.525 6.489 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.398 -9.412 5.621 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.936 -10.611 6.780 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.968 -10.695 3.874 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.187 -11.672 3.049 1.00 0.00 H new ATOM 474 N GLU A 33 -6.123 -6.073 5.058 1.00 0.00 N ATOM 475 CA GLU A 33 -7.452 -5.474 5.034 1.00 0.00 C ATOM 476 C GLU A 33 -8.213 -5.889 3.778 1.00 0.00 C ATOM 477 O GLU A 33 -7.670 -6.567 2.906 1.00 0.00 O ATOM 478 CB GLU A 33 -7.350 -3.949 5.101 1.00 0.00 C ATOM 479 CG GLU A 33 -7.296 -3.405 6.519 1.00 0.00 C ATOM 480 CD GLU A 33 -8.586 -3.634 7.281 1.00 0.00 C ATOM 481 OE1 GLU A 33 -9.630 -3.096 6.855 1.00 0.00 O ATOM 482 OE2 GLU A 33 -8.552 -4.350 8.304 1.00 0.00 O ATOM 0 H GLU A 33 -5.407 -5.530 4.577 1.00 0.00 H new ATOM 0 HA GLU A 33 -8.000 -5.833 5.905 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -6.457 -3.629 4.564 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -8.206 -3.513 4.586 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -6.473 -3.878 7.055 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -7.082 -2.337 6.486 1.00 0.00 H new ATOM 489 N SER A 34 -9.474 -5.476 3.693 1.00 0.00 N ATOM 490 CA SER A 34 -10.312 -5.808 2.547 1.00 0.00 C ATOM 491 C SER A 34 -10.074 -4.831 1.400 1.00 0.00 C ATOM 492 O SER A 34 -10.623 -3.728 1.384 1.00 0.00 O ATOM 493 CB SER A 34 -11.788 -5.794 2.946 1.00 0.00 C ATOM 494 OG SER A 34 -12.621 -6.066 1.832 1.00 0.00 O ATOM 0 H SER A 34 -9.937 -4.911 4.404 1.00 0.00 H new ATOM 0 HA SER A 34 -10.044 -6.810 2.210 1.00 0.00 H new ATOM 0 HB2 SER A 34 -11.964 -6.536 3.725 1.00 0.00 H new ATOM 0 HB3 SER A 34 -12.045 -4.822 3.367 1.00 0.00 H new ATOM 0 HG SER A 34 -13.559 -6.053 2.114 1.00 0.00 H new ATOM 500 N LEU A 35 -9.253 -5.243 0.440 1.00 0.00 N ATOM 501 CA LEU A 35 -8.941 -4.405 -0.713 1.00 0.00 C ATOM 502 C LEU A 35 -10.022 -4.527 -1.783 1.00 0.00 C ATOM 503 O LEU A 35 -9.737 -4.457 -2.977 1.00 0.00 O ATOM 504 CB LEU A 35 -7.582 -4.793 -1.297 1.00 0.00 C ATOM 505 CG LEU A 35 -6.372 -4.569 -0.389 1.00 0.00 C ATOM 506 CD1 LEU A 35 -5.192 -5.405 -0.857 1.00 0.00 C ATOM 507 CD2 LEU A 35 -6.001 -3.094 -0.348 1.00 0.00 C ATOM 0 H LEU A 35 -8.791 -6.152 0.437 1.00 0.00 H new ATOM 0 HA LEU A 35 -8.903 -3.368 -0.379 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -7.615 -5.847 -1.571 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -7.430 -4.229 -2.217 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.636 -4.884 0.620 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -4.340 -5.233 -0.199 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -5.462 -6.461 -0.833 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -4.927 -5.122 -1.876 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -5.138 -2.954 0.303 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -5.756 -2.752 -1.354 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -6.843 -2.518 0.036 1.00 0.00 H new ATOM 519 N GLY A 36 -11.264 -4.709 -1.344 1.00 0.00 N ATOM 520 CA GLY A 36 -12.368 -4.836 -2.277 1.00 0.00 C ATOM 521 C GLY A 36 -12.672 -3.537 -2.997 1.00 0.00 C ATOM 522 O GLY A 36 -12.769 -3.508 -4.224 1.00 0.00 O ATOM 0 H GLY A 36 -11.525 -4.771 -0.360 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -12.133 -5.608 -3.010 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -13.257 -5.167 -1.740 1.00 0.00 H new ATOM 526 N ARG A 37 -12.823 -2.460 -2.233 1.00 0.00 N ATOM 527 CA ARG A 37 -13.120 -1.153 -2.805 1.00 0.00 C ATOM 528 C ARG A 37 -11.910 -0.598 -3.551 1.00 0.00 C ATOM 529 O ARG A 37 -12.043 -0.027 -4.634 1.00 0.00 O ATOM 530 CB ARG A 37 -13.548 -0.177 -1.707 1.00 0.00 C ATOM 531 CG ARG A 37 -14.853 -0.559 -1.028 1.00 0.00 C ATOM 532 CD ARG A 37 -14.896 -0.067 0.411 1.00 0.00 C ATOM 533 NE ARG A 37 -16.190 -0.324 1.038 1.00 0.00 N ATOM 534 CZ ARG A 37 -17.306 0.319 0.713 1.00 0.00 C ATOM 535 NH1 ARG A 37 -17.286 1.252 -0.229 1.00 0.00 N ATOM 536 NH2 ARG A 37 -18.444 0.028 1.329 1.00 0.00 N ATOM 0 H ARG A 37 -12.744 -2.467 -1.216 1.00 0.00 H new ATOM 0 HA ARG A 37 -13.939 -1.273 -3.514 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -12.760 -0.120 -0.956 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -13.650 0.819 -2.138 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -15.691 -0.137 -1.583 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -14.971 -1.642 -1.047 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -14.111 -0.558 0.986 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -14.687 1.003 0.435 1.00 0.00 H new ATOM 0 HE ARG A 37 -16.239 -1.037 1.766 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -16.413 1.477 -0.705 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -18.144 1.745 -0.477 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -18.463 -0.690 2.053 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -19.300 0.522 1.079 1.00 0.00 H new ATOM 550 N LEU A 38 -10.731 -0.769 -2.964 1.00 0.00 N ATOM 551 CA LEU A 38 -9.496 -0.285 -3.571 1.00 0.00 C ATOM 552 C LEU A 38 -9.057 -1.198 -4.712 1.00 0.00 C ATOM 553 O LEU A 38 -9.595 -2.291 -4.888 1.00 0.00 O ATOM 554 CB LEU A 38 -8.388 -0.194 -2.520 1.00 0.00 C ATOM 555 CG LEU A 38 -8.378 1.074 -1.665 1.00 0.00 C ATOM 556 CD1 LEU A 38 -7.522 0.873 -0.424 1.00 0.00 C ATOM 557 CD2 LEU A 38 -7.875 2.260 -2.475 1.00 0.00 C ATOM 0 H LEU A 38 -10.604 -1.239 -2.068 1.00 0.00 H new ATOM 0 HA LEU A 38 -9.685 0.709 -3.977 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -8.472 -1.055 -1.857 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -7.426 -0.274 -3.027 1.00 0.00 H new ATOM 0 HG LEU A 38 -9.400 1.284 -1.348 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -7.526 1.785 0.173 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -7.926 0.051 0.167 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.500 0.639 -0.721 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -7.875 3.153 -1.850 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -6.861 2.060 -2.822 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -8.528 2.418 -3.333 1.00 0.00 H new ATOM 569 N SER A 39 -8.074 -0.742 -5.482 1.00 0.00 N ATOM 570 CA SER A 39 -7.563 -1.517 -6.607 1.00 0.00 C ATOM 571 C SER A 39 -6.283 -2.253 -6.223 1.00 0.00 C ATOM 572 O SER A 39 -5.196 -1.676 -6.170 1.00 0.00 O ATOM 573 CB SER A 39 -7.298 -0.603 -7.805 1.00 0.00 C ATOM 574 OG SER A 39 -8.477 0.081 -8.194 1.00 0.00 O ATOM 0 H SER A 39 -7.616 0.159 -5.348 1.00 0.00 H new ATOM 0 HA SER A 39 -8.318 -2.254 -6.881 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.522 0.119 -7.551 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.923 -1.193 -8.641 1.00 0.00 H new ATOM 0 HG SER A 39 -8.282 0.660 -8.960 1.00 0.00 H new ATOM 580 N PRO A 40 -6.412 -3.559 -5.947 1.00 0.00 N ATOM 581 CA PRO A 40 -5.277 -4.404 -5.563 1.00 0.00 C ATOM 582 C PRO A 40 -4.315 -4.643 -6.721 1.00 0.00 C ATOM 583 O PRO A 40 -3.123 -4.871 -6.515 1.00 0.00 O ATOM 584 CB PRO A 40 -5.940 -5.716 -5.138 1.00 0.00 C ATOM 585 CG PRO A 40 -7.233 -5.745 -5.877 1.00 0.00 C ATOM 586 CD PRO A 40 -7.677 -4.312 -5.990 1.00 0.00 C ATOM 0 HA PRO A 40 -4.672 -3.944 -4.782 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -5.319 -6.574 -5.394 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -6.099 -5.748 -4.060 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -7.109 -6.194 -6.862 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -7.973 -6.342 -5.345 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -8.221 -4.132 -6.917 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -8.340 -4.031 -5.172 1.00 0.00 H new ATOM 594 N LYS A 41 -4.840 -4.590 -7.941 1.00 0.00 N ATOM 595 CA LYS A 41 -4.027 -4.800 -9.133 1.00 0.00 C ATOM 596 C LYS A 41 -2.964 -3.714 -9.265 1.00 0.00 C ATOM 597 O LYS A 41 -1.784 -4.006 -9.461 1.00 0.00 O ATOM 598 CB LYS A 41 -4.912 -4.816 -10.382 1.00 0.00 C ATOM 599 CG LYS A 41 -4.156 -5.141 -11.659 1.00 0.00 C ATOM 600 CD LYS A 41 -4.782 -4.460 -12.865 1.00 0.00 C ATOM 601 CE LYS A 41 -5.991 -5.230 -13.375 1.00 0.00 C ATOM 602 NZ LYS A 41 -6.529 -4.646 -14.635 1.00 0.00 N ATOM 0 H LYS A 41 -5.825 -4.403 -8.130 1.00 0.00 H new ATOM 0 HA LYS A 41 -3.527 -5.764 -9.036 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -5.707 -5.548 -10.244 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -5.390 -3.843 -10.491 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.118 -4.824 -11.559 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -4.147 -6.220 -11.813 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -5.081 -3.447 -12.597 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -4.042 -4.374 -13.661 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -5.713 -6.270 -13.546 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -6.770 -5.229 -12.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.352 -5.199 -14.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -6.818 -3.661 -14.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -5.794 -4.670 -15.370 1.00 0.00 H new ATOM 616 N THR A 42 -3.390 -2.459 -9.156 1.00 0.00 N ATOM 617 CA THR A 42 -2.475 -1.330 -9.263 1.00 0.00 C ATOM 618 C THR A 42 -1.844 -1.004 -7.914 1.00 0.00 C ATOM 619 O THR A 42 -0.857 -0.273 -7.840 1.00 0.00 O ATOM 620 CB THR A 42 -3.191 -0.075 -9.798 1.00 0.00 C ATOM 621 OG1 THR A 42 -2.261 1.007 -9.916 1.00 0.00 O ATOM 622 CG2 THR A 42 -4.334 0.329 -8.879 1.00 0.00 C ATOM 0 H THR A 42 -4.363 -2.199 -8.994 1.00 0.00 H new ATOM 0 HA THR A 42 -1.694 -1.622 -9.966 1.00 0.00 H new ATOM 0 HB THR A 42 -3.601 -0.309 -10.780 1.00 0.00 H new ATOM 0 HG1 THR A 42 -1.469 0.819 -9.370 1.00 0.00 H new ATOM 0 HG21 THR A 42 -4.824 1.217 -9.277 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.055 -0.486 -8.815 1.00 0.00 H new ATOM 0 HG23 THR A 42 -3.943 0.545 -7.885 1.00 0.00 H new ATOM 630 N ASN A 43 -2.420 -1.552 -6.849 1.00 0.00 N ATOM 631 CA ASN A 43 -1.913 -1.319 -5.501 1.00 0.00 C ATOM 632 C ASN A 43 -0.771 -2.278 -5.176 1.00 0.00 C ATOM 633 O ASN A 43 -0.760 -2.913 -4.122 1.00 0.00 O ATOM 634 CB ASN A 43 -3.037 -1.480 -4.476 1.00 0.00 C ATOM 635 CG ASN A 43 -3.920 -0.251 -4.388 1.00 0.00 C ATOM 636 OD1 ASN A 43 -3.644 0.772 -5.015 1.00 0.00 O ATOM 637 ND2 ASN A 43 -4.989 -0.345 -3.606 1.00 0.00 N ATOM 0 H ASN A 43 -3.238 -2.160 -6.893 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.532 -0.299 -5.454 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.647 -2.344 -4.742 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.605 -1.684 -3.496 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -5.620 0.450 -3.507 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -5.179 -1.213 -3.105 1.00 0.00 H new ATOM 644 N THR A 44 0.189 -2.377 -6.090 1.00 0.00 N ATOM 645 CA THR A 44 1.335 -3.257 -5.902 1.00 0.00 C ATOM 646 C THR A 44 2.594 -2.461 -5.578 1.00 0.00 C ATOM 647 O THR A 44 3.043 -1.638 -6.376 1.00 0.00 O ATOM 648 CB THR A 44 1.594 -4.118 -7.154 1.00 0.00 C ATOM 649 OG1 THR A 44 0.430 -4.891 -7.466 1.00 0.00 O ATOM 650 CG2 THR A 44 2.782 -5.043 -6.938 1.00 0.00 C ATOM 0 H THR A 44 0.195 -1.858 -6.968 1.00 0.00 H new ATOM 0 HA THR A 44 1.096 -3.910 -5.063 1.00 0.00 H new ATOM 0 HB THR A 44 1.820 -3.452 -7.986 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.104 -4.421 -8.140 1.00 0.00 H new ATOM 0 HG21 THR A 44 2.946 -5.641 -7.835 1.00 0.00 H new ATOM 0 HG22 THR A 44 3.672 -4.449 -6.730 1.00 0.00 H new ATOM 0 HG23 THR A 44 2.581 -5.703 -6.094 1.00 0.00 H new ATOM 658 N CYS A 45 3.159 -2.710 -4.401 1.00 0.00 N ATOM 659 CA CYS A 45 4.367 -2.016 -3.971 1.00 0.00 C ATOM 660 C CYS A 45 5.544 -2.358 -4.879 1.00 0.00 C ATOM 661 O CYS A 45 6.014 -3.496 -4.901 1.00 0.00 O ATOM 662 CB CYS A 45 4.702 -2.383 -2.524 1.00 0.00 C ATOM 663 SG CYS A 45 6.360 -1.852 -1.987 1.00 0.00 S ATOM 0 H CYS A 45 2.800 -3.387 -3.728 1.00 0.00 H new ATOM 0 HA CYS A 45 4.182 -0.944 -4.034 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.958 -1.935 -1.865 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.623 -3.464 -2.407 1.00 0.00 H new ATOM 0 HG CYS A 45 6.477 -2.026 -0.704 1.00 0.00 H new ATOM 668 N ARG A 46 6.014 -1.366 -5.628 1.00 0.00 N ATOM 669 CA ARG A 46 7.136 -1.561 -6.539 1.00 0.00 C ATOM 670 C ARG A 46 8.368 -2.054 -5.786 1.00 0.00 C ATOM 671 O ARG A 46 9.272 -2.646 -6.375 1.00 0.00 O ATOM 672 CB ARG A 46 7.459 -0.257 -7.270 1.00 0.00 C ATOM 673 CG ARG A 46 6.247 0.399 -7.910 1.00 0.00 C ATOM 674 CD ARG A 46 6.647 1.304 -9.064 1.00 0.00 C ATOM 675 NE ARG A 46 5.581 1.435 -10.053 1.00 0.00 N ATOM 676 CZ ARG A 46 5.107 0.417 -10.763 1.00 0.00 C ATOM 677 NH1 ARG A 46 5.603 -0.801 -10.593 1.00 0.00 N ATOM 678 NH2 ARG A 46 4.135 0.616 -11.643 1.00 0.00 N ATOM 0 H ARG A 46 5.635 -0.419 -5.622 1.00 0.00 H new ATOM 0 HA ARG A 46 6.851 -2.318 -7.270 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.910 0.442 -6.566 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.203 -0.457 -8.041 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.563 -0.370 -8.270 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.708 0.979 -7.161 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.906 2.290 -8.678 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.540 0.905 -9.545 1.00 0.00 H new ATOM 0 HE ARG A 46 5.178 2.359 -10.207 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.350 -0.958 -9.916 1.00 0.00 H new ATOM 0 HH12 ARG A 46 5.238 -1.581 -11.139 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.751 1.551 -11.775 1.00 0.00 H new ATOM 0 HH22 ARG A 46 3.772 -0.166 -12.188 1.00 0.00 H new ATOM 692 N GLY A 47 8.397 -1.806 -4.480 1.00 0.00 N ATOM 693 CA GLY A 47 9.523 -2.230 -3.669 1.00 0.00 C ATOM 694 C GLY A 47 9.599 -3.737 -3.527 1.00 0.00 C ATOM 695 O GLY A 47 10.543 -4.367 -4.005 1.00 0.00 O ATOM 0 H GLY A 47 7.661 -1.319 -3.969 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.447 -1.863 -4.115 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.445 -1.778 -2.680 1.00 0.00 H new ATOM 699 N CYS A 48 8.604 -4.319 -2.865 1.00 0.00 N ATOM 700 CA CYS A 48 8.562 -5.761 -2.658 1.00 0.00 C ATOM 701 C CYS A 48 7.475 -6.403 -3.515 1.00 0.00 C ATOM 702 O CYS A 48 7.009 -7.503 -3.223 1.00 0.00 O ATOM 703 CB CYS A 48 8.317 -6.079 -1.182 1.00 0.00 C ATOM 704 SG CYS A 48 6.888 -5.210 -0.462 1.00 0.00 S ATOM 0 H CYS A 48 7.815 -3.813 -2.462 1.00 0.00 H new ATOM 0 HA CYS A 48 9.526 -6.173 -2.956 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.168 -7.153 -1.073 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.210 -5.821 -0.613 1.00 0.00 H new ATOM 0 HG CYS A 48 6.793 -4.024 -0.985 1.00 0.00 H new ATOM 709 N ASN A 49 7.075 -5.705 -4.574 1.00 0.00 N ATOM 710 CA ASN A 49 6.042 -6.206 -5.474 1.00 0.00 C ATOM 711 C ASN A 49 4.952 -6.937 -4.696 1.00 0.00 C ATOM 712 O ASN A 49 4.486 -8.000 -5.109 1.00 0.00 O ATOM 713 CB ASN A 49 6.656 -7.143 -6.517 1.00 0.00 C ATOM 714 CG ASN A 49 7.563 -6.412 -7.487 1.00 0.00 C ATOM 715 OD1 ASN A 49 8.783 -6.393 -7.319 1.00 0.00 O ATOM 716 ND2 ASN A 49 6.971 -5.806 -8.509 1.00 0.00 N ATOM 0 H ASN A 49 7.450 -4.792 -4.829 1.00 0.00 H new ATOM 0 HA ASN A 49 5.592 -5.353 -5.982 1.00 0.00 H new ATOM 0 HB2 ASN A 49 7.224 -7.924 -6.011 1.00 0.00 H new ATOM 0 HB3 ASN A 49 5.859 -7.638 -7.072 1.00 0.00 H new ATOM 0 HD21 ASN A 49 7.530 -5.298 -9.195 1.00 0.00 H new ATOM 0 HD22 ASN A 49 5.957 -5.848 -8.609 1.00 0.00 H new ATOM 723 N HIS A 50 4.547 -6.359 -3.569 1.00 0.00 N ATOM 724 CA HIS A 50 3.510 -6.954 -2.735 1.00 0.00 C ATOM 725 C HIS A 50 2.196 -6.192 -2.875 1.00 0.00 C ATOM 726 O HIS A 50 2.133 -5.160 -3.545 1.00 0.00 O ATOM 727 CB HIS A 50 3.950 -6.969 -1.270 1.00 0.00 C ATOM 728 CG HIS A 50 4.777 -8.163 -0.905 1.00 0.00 C ATOM 729 ND1 HIS A 50 5.810 -8.294 -0.041 1.00 0.00 N flip ATOM 730 CD2 HIS A 50 4.579 -9.412 -1.456 1.00 0.00 C flip ATOM 731 CE1 HIS A 50 6.213 -9.606 -0.083 1.00 0.00 C flip ATOM 732 NE2 HIS A 50 5.454 -10.260 -0.944 1.00 0.00 N flip ATOM 0 H HIS A 50 4.922 -5.480 -3.213 1.00 0.00 H new ATOM 0 HA HIS A 50 3.353 -7.979 -3.070 1.00 0.00 H new ATOM 0 HB2 HIS A 50 4.521 -6.064 -1.062 1.00 0.00 H new ATOM 0 HB3 HIS A 50 3.066 -6.941 -0.633 1.00 0.00 H new ATOM 0 HD1 HIS A 50 6.214 -7.555 0.535 1.00 0.00 H new ATOM 0 HD2 HIS A 50 3.827 -9.658 -2.191 1.00 0.00 H new ATOM 0 HE1 HIS A 50 7.019 -10.034 0.494 1.00 0.00 H new ATOM 740 N LEU A 51 1.148 -6.708 -2.241 1.00 0.00 N ATOM 741 CA LEU A 51 -0.166 -6.076 -2.296 1.00 0.00 C ATOM 742 C LEU A 51 -0.474 -5.346 -0.993 1.00 0.00 C ATOM 743 O LEU A 51 -0.605 -5.966 0.062 1.00 0.00 O ATOM 744 CB LEU A 51 -1.245 -7.124 -2.575 1.00 0.00 C ATOM 745 CG LEU A 51 -2.690 -6.673 -2.356 1.00 0.00 C ATOM 746 CD1 LEU A 51 -3.041 -5.530 -3.295 1.00 0.00 C ATOM 747 CD2 LEU A 51 -3.648 -7.840 -2.551 1.00 0.00 C ATOM 0 H LEU A 51 1.183 -7.561 -1.683 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.158 -5.346 -3.106 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.142 -7.457 -3.608 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.055 -7.990 -1.941 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.788 -6.316 -1.331 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.073 -5.223 -3.124 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.376 -4.687 -3.107 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -2.927 -5.859 -4.328 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.672 -7.501 -2.391 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.548 -8.227 -3.565 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.411 -8.628 -1.836 1.00 0.00 H new ATOM 759 N VAL A 52 -0.591 -4.024 -1.075 1.00 0.00 N ATOM 760 CA VAL A 52 -0.887 -3.209 0.097 1.00 0.00 C ATOM 761 C VAL A 52 -1.987 -2.197 -0.202 1.00 0.00 C ATOM 762 O VAL A 52 -2.275 -1.900 -1.362 1.00 0.00 O ATOM 763 CB VAL A 52 0.365 -2.460 0.591 1.00 0.00 C ATOM 764 CG1 VAL A 52 1.108 -3.288 1.628 1.00 0.00 C ATOM 765 CG2 VAL A 52 1.273 -2.113 -0.579 1.00 0.00 C ATOM 0 H VAL A 52 -0.485 -3.495 -1.941 1.00 0.00 H new ATOM 0 HA VAL A 52 -1.226 -3.889 0.879 1.00 0.00 H new ATOM 0 HB VAL A 52 0.049 -1.530 1.064 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.990 -2.743 1.965 1.00 0.00 H new ATOM 0 HG12 VAL A 52 0.453 -3.480 2.478 1.00 0.00 H new ATOM 0 HG13 VAL A 52 1.415 -4.236 1.185 1.00 0.00 H new ATOM 0 HG21 VAL A 52 2.153 -1.584 -0.212 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.584 -3.028 -1.083 1.00 0.00 H new ATOM 0 HG23 VAL A 52 0.734 -1.477 -1.282 1.00 0.00 H new ATOM 775 N CYS A 53 -2.600 -1.669 0.853 1.00 0.00 N ATOM 776 CA CYS A 53 -3.669 -0.689 0.705 1.00 0.00 C ATOM 777 C CYS A 53 -3.100 0.703 0.446 1.00 0.00 C ATOM 778 O CYS A 53 -1.884 0.889 0.403 1.00 0.00 O ATOM 779 CB CYS A 53 -4.547 -0.668 1.958 1.00 0.00 C ATOM 780 SG CYS A 53 -3.656 -0.215 3.482 1.00 0.00 S ATOM 0 H CYS A 53 -2.374 -1.904 1.820 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.277 -0.979 -0.152 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.364 0.037 1.804 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -4.996 -1.652 2.091 1.00 0.00 H new ATOM 0 HG CYS A 53 -4.482 -0.223 4.486 1.00 0.00 H new ATOM 785 N ARG A 54 -3.988 1.676 0.274 1.00 0.00 N ATOM 786 CA ARG A 54 -3.574 3.051 0.018 1.00 0.00 C ATOM 787 C ARG A 54 -3.196 3.756 1.317 1.00 0.00 C ATOM 788 O ARG A 54 -2.887 4.948 1.322 1.00 0.00 O ATOM 789 CB ARG A 54 -4.694 3.821 -0.685 1.00 0.00 C ATOM 790 CG ARG A 54 -5.937 4.004 0.171 1.00 0.00 C ATOM 791 CD ARG A 54 -5.934 5.351 0.876 1.00 0.00 C ATOM 792 NE ARG A 54 -6.620 5.296 2.164 1.00 0.00 N ATOM 793 CZ ARG A 54 -7.935 5.418 2.302 1.00 0.00 C ATOM 794 NH1 ARG A 54 -8.703 5.601 1.237 1.00 0.00 N ATOM 795 NH2 ARG A 54 -8.485 5.357 3.508 1.00 0.00 N ATOM 0 H ARG A 54 -4.998 1.538 0.307 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.698 3.025 -0.630 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -4.319 4.801 -0.981 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -4.967 3.294 -1.599 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -6.826 3.921 -0.454 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -5.992 3.205 0.911 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -4.905 5.679 1.027 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -6.416 6.094 0.240 1.00 0.00 H new ATOM 0 HE ARG A 54 -6.058 5.156 3.004 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -8.284 5.648 0.308 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -9.713 5.694 1.346 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -7.898 5.216 4.330 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -9.495 5.451 3.613 1.00 0.00 H new ATOM 809 N ASP A 55 -3.222 3.011 2.417 1.00 0.00 N ATOM 810 CA ASP A 55 -2.882 3.564 3.723 1.00 0.00 C ATOM 811 C ASP A 55 -1.512 3.074 4.181 1.00 0.00 C ATOM 812 O ASP A 55 -0.801 3.771 4.905 1.00 0.00 O ATOM 813 CB ASP A 55 -3.945 3.183 4.755 1.00 0.00 C ATOM 814 CG ASP A 55 -3.560 3.597 6.162 1.00 0.00 C ATOM 815 OD1 ASP A 55 -2.468 3.199 6.620 1.00 0.00 O ATOM 816 OD2 ASP A 55 -4.350 4.319 6.805 1.00 0.00 O ATOM 0 H ASP A 55 -3.475 2.023 2.430 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.848 4.650 3.632 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -4.892 3.652 4.487 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -4.104 2.105 4.727 1.00 0.00 H new ATOM 821 N CYS A 56 -1.147 1.869 3.754 1.00 0.00 N ATOM 822 CA CYS A 56 0.136 1.284 4.120 1.00 0.00 C ATOM 823 C CYS A 56 1.205 1.627 3.086 1.00 0.00 C ATOM 824 O CYS A 56 2.230 0.952 2.991 1.00 0.00 O ATOM 825 CB CYS A 56 0.008 -0.235 4.253 1.00 0.00 C ATOM 826 SG CYS A 56 -0.967 -0.776 5.693 1.00 0.00 S ATOM 0 H CYS A 56 -1.723 1.279 3.154 1.00 0.00 H new ATOM 0 HA CYS A 56 0.437 1.702 5.081 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -0.451 -0.631 3.347 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.006 -0.668 4.320 1.00 0.00 H new ATOM 0 HG CYS A 56 -2.232 -0.755 5.393 1.00 0.00 H new ATOM 831 N ARG A 57 0.958 2.680 2.315 1.00 0.00 N ATOM 832 CA ARG A 57 1.898 3.113 1.288 1.00 0.00 C ATOM 833 C ARG A 57 2.381 4.535 1.557 1.00 0.00 C ATOM 834 O ARG A 57 1.869 5.217 2.445 1.00 0.00 O ATOM 835 CB ARG A 57 1.247 3.037 -0.094 1.00 0.00 C ATOM 836 CG ARG A 57 -0.171 3.584 -0.130 1.00 0.00 C ATOM 837 CD ARG A 57 -0.541 4.082 -1.519 1.00 0.00 C ATOM 838 NE ARG A 57 -0.434 3.029 -2.524 1.00 0.00 N ATOM 839 CZ ARG A 57 -1.101 3.039 -3.673 1.00 0.00 C ATOM 840 NH1 ARG A 57 -1.919 4.043 -3.959 1.00 0.00 N ATOM 841 NH2 ARG A 57 -0.951 2.044 -4.538 1.00 0.00 N ATOM 0 H ARG A 57 0.115 3.250 2.382 1.00 0.00 H new ATOM 0 HA ARG A 57 2.759 2.445 1.314 1.00 0.00 H new ATOM 0 HB2 ARG A 57 1.859 3.591 -0.806 1.00 0.00 H new ATOM 0 HB3 ARG A 57 1.235 1.998 -0.424 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -0.870 2.806 0.177 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -0.266 4.399 0.587 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -1.560 4.468 -1.506 1.00 0.00 H new ATOM 0 HD3 ARG A 57 0.111 4.912 -1.792 1.00 0.00 H new ATOM 0 HE ARG A 57 0.187 2.242 -2.334 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -2.037 4.809 -3.296 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -2.430 4.049 -4.842 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -0.323 1.270 -4.321 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -1.464 2.053 -5.420 1.00 0.00 H new ATOM 855 N ILE A 58 3.370 4.974 0.786 1.00 0.00 N ATOM 856 CA ILE A 58 3.921 6.315 0.941 1.00 0.00 C ATOM 857 C ILE A 58 4.094 6.998 -0.411 1.00 0.00 C ATOM 858 O ILE A 58 4.959 6.621 -1.201 1.00 0.00 O ATOM 859 CB ILE A 58 5.280 6.284 1.665 1.00 0.00 C ATOM 860 CG1 ILE A 58 5.105 5.795 3.104 1.00 0.00 C ATOM 861 CG2 ILE A 58 5.924 7.662 1.643 1.00 0.00 C ATOM 862 CD1 ILE A 58 5.312 4.305 3.266 1.00 0.00 C ATOM 0 H ILE A 58 3.806 4.421 0.048 1.00 0.00 H new ATOM 0 HA ILE A 58 3.210 6.881 1.543 1.00 0.00 H new ATOM 0 HB ILE A 58 5.937 5.589 1.142 1.00 0.00 H new ATOM 0 HG12 ILE A 58 5.809 6.323 3.747 1.00 0.00 H new ATOM 0 HG13 ILE A 58 4.104 6.054 3.448 1.00 0.00 H new ATOM 0 HG21 ILE A 58 6.884 7.623 2.159 1.00 0.00 H new ATOM 0 HG22 ILE A 58 6.079 7.975 0.610 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.271 8.377 2.144 1.00 0.00 H new ATOM 0 HD11 ILE A 58 5.172 4.030 4.311 1.00 0.00 H new ATOM 0 HD12 ILE A 58 4.591 3.768 2.650 1.00 0.00 H new ATOM 0 HD13 ILE A 58 6.323 4.042 2.954 1.00 0.00 H new ATOM 874 N GLN A 59 3.266 8.005 -0.669 1.00 0.00 N ATOM 875 CA GLN A 59 3.329 8.742 -1.925 1.00 0.00 C ATOM 876 C GLN A 59 4.643 9.507 -2.043 1.00 0.00 C ATOM 877 O GLN A 59 4.899 10.441 -1.284 1.00 0.00 O ATOM 878 CB GLN A 59 2.150 9.711 -2.032 1.00 0.00 C ATOM 879 CG GLN A 59 0.798 9.020 -2.096 1.00 0.00 C ATOM 880 CD GLN A 59 0.217 8.745 -0.723 1.00 0.00 C ATOM 881 OE1 GLN A 59 0.583 9.391 0.259 1.00 0.00 O ATOM 882 NE2 GLN A 59 -0.694 7.782 -0.647 1.00 0.00 N ATOM 0 H GLN A 59 2.544 8.329 -0.025 1.00 0.00 H new ATOM 0 HA GLN A 59 3.274 8.022 -2.742 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.165 10.384 -1.174 1.00 0.00 H new ATOM 0 HB3 GLN A 59 2.276 10.327 -2.922 1.00 0.00 H new ATOM 0 HG2 GLN A 59 0.104 9.641 -2.662 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.900 8.080 -2.638 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -0.968 7.272 -1.487 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -1.120 7.553 0.251 1.00 0.00 H new ATOM 891 N GLU A 60 5.473 9.104 -3.001 1.00 0.00 N ATOM 892 CA GLU A 60 6.761 9.751 -3.216 1.00 0.00 C ATOM 893 C GLU A 60 6.622 10.937 -4.166 1.00 0.00 C ATOM 894 O GLU A 60 5.532 11.227 -4.659 1.00 0.00 O ATOM 895 CB GLU A 60 7.773 8.750 -3.778 1.00 0.00 C ATOM 896 CG GLU A 60 8.259 7.737 -2.755 1.00 0.00 C ATOM 897 CD GLU A 60 9.467 8.225 -1.979 1.00 0.00 C ATOM 898 OE1 GLU A 60 9.275 8.941 -0.974 1.00 0.00 O ATOM 899 OE2 GLU A 60 10.603 7.892 -2.377 1.00 0.00 O ATOM 0 H GLU A 60 5.276 8.333 -3.639 1.00 0.00 H new ATOM 0 HA GLU A 60 7.119 10.117 -2.254 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.320 8.219 -4.615 1.00 0.00 H new ATOM 0 HB3 GLU A 60 8.630 9.295 -4.172 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.451 7.513 -2.059 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.510 6.806 -3.262 1.00 0.00 H new ATOM 938 N THR A 64 6.604 7.479 -7.724 1.00 0.00 N ATOM 939 CA THR A 64 6.405 6.096 -7.309 1.00 0.00 C ATOM 940 C THR A 64 5.845 6.022 -5.893 1.00 0.00 C ATOM 941 O THR A 64 5.577 7.048 -5.267 1.00 0.00 O ATOM 942 CB THR A 64 7.720 5.296 -7.370 1.00 0.00 C ATOM 943 OG1 THR A 64 8.702 5.901 -6.521 1.00 0.00 O ATOM 944 CG2 THR A 64 8.247 5.230 -8.796 1.00 0.00 C ATOM 0 HA THR A 64 5.689 5.658 -8.004 1.00 0.00 H new ATOM 0 HB THR A 64 7.519 4.282 -7.026 1.00 0.00 H new ATOM 0 HG1 THR A 64 8.573 6.872 -6.512 1.00 0.00 H new ATOM 0 HG21 THR A 64 9.176 4.660 -8.815 1.00 0.00 H new ATOM 0 HG22 THR A 64 7.510 4.743 -9.434 1.00 0.00 H new ATOM 0 HG23 THR A 64 8.433 6.240 -9.162 1.00 0.00 H new ATOM 952 N TRP A 65 5.670 4.804 -5.394 1.00 0.00 N ATOM 953 CA TRP A 65 5.142 4.597 -4.050 1.00 0.00 C ATOM 954 C TRP A 65 5.542 3.228 -3.513 1.00 0.00 C ATOM 955 O TRP A 65 5.626 2.257 -4.264 1.00 0.00 O ATOM 956 CB TRP A 65 3.618 4.733 -4.052 1.00 0.00 C ATOM 957 CG TRP A 65 2.919 3.569 -4.687 1.00 0.00 C ATOM 958 CD1 TRP A 65 2.399 3.514 -5.949 1.00 0.00 C ATOM 959 CD2 TRP A 65 2.662 2.294 -4.089 1.00 0.00 C ATOM 960 NE1 TRP A 65 1.835 2.281 -6.171 1.00 0.00 N ATOM 961 CE2 TRP A 65 1.984 1.514 -5.046 1.00 0.00 C ATOM 962 CE3 TRP A 65 2.941 1.734 -2.839 1.00 0.00 C ATOM 963 CZ2 TRP A 65 1.580 0.206 -4.789 1.00 0.00 C ATOM 964 CZ3 TRP A 65 2.540 0.436 -2.586 1.00 0.00 C ATOM 965 CH2 TRP A 65 1.866 -0.316 -3.557 1.00 0.00 C ATOM 0 H TRP A 65 5.886 3.945 -5.899 1.00 0.00 H new ATOM 0 HA TRP A 65 5.567 5.360 -3.398 1.00 0.00 H new ATOM 0 HB2 TRP A 65 3.269 4.841 -3.025 1.00 0.00 H new ATOM 0 HB3 TRP A 65 3.342 5.646 -4.581 1.00 0.00 H new ATOM 0 HD1 TRP A 65 2.427 4.321 -6.666 1.00 0.00 H new ATOM 0 HE1 TRP A 65 1.379 1.985 -7.034 1.00 0.00 H new ATOM 0 HE3 TRP A 65 3.461 2.306 -2.084 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 1.060 -0.375 -5.536 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 2.750 -0.006 -1.623 1.00 0.00 H new ATOM 0 HH2 TRP A 65 1.566 -1.328 -3.329 1.00 0.00 H new ATOM 976 N ARG A 66 5.786 3.157 -2.208 1.00 0.00 N ATOM 977 CA ARG A 66 6.178 1.906 -1.571 1.00 0.00 C ATOM 978 C ARG A 66 5.489 1.744 -0.219 1.00 0.00 C ATOM 979 O ARG A 66 4.951 2.704 0.333 1.00 0.00 O ATOM 980 CB ARG A 66 7.696 1.854 -1.391 1.00 0.00 C ATOM 981 CG ARG A 66 8.428 1.223 -2.565 1.00 0.00 C ATOM 982 CD ARG A 66 9.916 1.535 -2.526 1.00 0.00 C ATOM 983 NE ARG A 66 10.652 0.819 -3.565 1.00 0.00 N ATOM 984 CZ ARG A 66 11.965 0.924 -3.740 1.00 0.00 C ATOM 985 NH1 ARG A 66 12.682 1.711 -2.949 1.00 0.00 N ATOM 986 NH2 ARG A 66 12.563 0.241 -4.707 1.00 0.00 N ATOM 0 H ARG A 66 5.719 3.951 -1.572 1.00 0.00 H new ATOM 0 HA ARG A 66 5.867 1.086 -2.218 1.00 0.00 H new ATOM 0 HB2 ARG A 66 8.071 2.867 -1.242 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.927 1.293 -0.486 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.281 0.143 -2.549 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.003 1.589 -3.500 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.065 2.608 -2.650 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.317 1.268 -1.548 1.00 0.00 H new ATOM 0 HE ARG A 66 10.130 0.205 -4.190 1.00 0.00 H new ATOM 0 HH11 ARG A 66 12.226 2.238 -2.204 1.00 0.00 H new ATOM 0 HH12 ARG A 66 13.690 1.790 -3.086 1.00 0.00 H new ATOM 0 HH21 ARG A 66 12.015 -0.365 -5.317 1.00 0.00 H new ATOM 0 HH22 ARG A 66 13.571 0.322 -4.841 1.00 0.00 H new ATOM 1000 N CYS A 67 5.509 0.525 0.307 1.00 0.00 N ATOM 1001 CA CYS A 67 4.886 0.236 1.593 1.00 0.00 C ATOM 1002 C CYS A 67 5.728 0.786 2.741 1.00 0.00 C ATOM 1003 O CYS A 67 6.912 1.077 2.574 1.00 0.00 O ATOM 1004 CB CYS A 67 4.694 -1.272 1.764 1.00 0.00 C ATOM 1005 SG CYS A 67 6.250 -2.206 1.923 1.00 0.00 S ATOM 0 H CYS A 67 5.950 -0.280 -0.138 1.00 0.00 H new ATOM 0 HA CYS A 67 3.911 0.724 1.614 1.00 0.00 H new ATOM 0 HB2 CYS A 67 4.083 -1.452 2.648 1.00 0.00 H new ATOM 0 HB3 CYS A 67 4.138 -1.656 0.909 1.00 0.00 H new ATOM 0 HG CYS A 67 6.273 -3.164 1.045 1.00 0.00 H new ATOM 1010 N LYS A 68 5.108 0.925 3.908 1.00 0.00 N ATOM 1011 CA LYS A 68 5.798 1.439 5.086 1.00 0.00 C ATOM 1012 C LYS A 68 7.080 0.654 5.350 1.00 0.00 C ATOM 1013 O LYS A 68 8.079 1.212 5.802 1.00 0.00 O ATOM 1014 CB LYS A 68 4.883 1.369 6.310 1.00 0.00 C ATOM 1015 CG LYS A 68 3.423 1.645 5.995 1.00 0.00 C ATOM 1016 CD LYS A 68 2.664 2.106 7.227 1.00 0.00 C ATOM 1017 CE LYS A 68 2.731 3.617 7.391 1.00 0.00 C ATOM 1018 NZ LYS A 68 3.907 4.035 8.204 1.00 0.00 N ATOM 0 H LYS A 68 4.128 0.689 4.064 1.00 0.00 H new ATOM 0 HA LYS A 68 6.062 2.480 4.897 1.00 0.00 H new ATOM 0 HB2 LYS A 68 4.968 0.380 6.761 1.00 0.00 H new ATOM 0 HB3 LYS A 68 5.228 2.088 7.053 1.00 0.00 H new ATOM 0 HG2 LYS A 68 3.355 2.407 5.219 1.00 0.00 H new ATOM 0 HG3 LYS A 68 2.959 0.743 5.597 1.00 0.00 H new ATOM 0 HD2 LYS A 68 1.623 1.793 7.152 1.00 0.00 H new ATOM 0 HD3 LYS A 68 3.079 1.624 8.112 1.00 0.00 H new ATOM 0 HE2 LYS A 68 2.783 4.087 6.409 1.00 0.00 H new ATOM 0 HE3 LYS A 68 1.816 3.972 7.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 3.645 4.843 8.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 4.213 3.243 8.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 4.686 4.311 7.572 1.00 0.00 H new ATOM 1032 N VAL A 69 7.043 -0.644 5.064 1.00 0.00 N ATOM 1033 CA VAL A 69 8.202 -1.504 5.269 1.00 0.00 C ATOM 1034 C VAL A 69 9.312 -1.177 4.276 1.00 0.00 C ATOM 1035 O VAL A 69 10.496 -1.330 4.579 1.00 0.00 O ATOM 1036 CB VAL A 69 7.828 -2.992 5.131 1.00 0.00 C ATOM 1037 CG1 VAL A 69 9.055 -3.871 5.316 1.00 0.00 C ATOM 1038 CG2 VAL A 69 6.741 -3.362 6.129 1.00 0.00 C ATOM 0 H VAL A 69 6.223 -1.122 4.690 1.00 0.00 H new ATOM 0 HA VAL A 69 8.558 -1.318 6.282 1.00 0.00 H new ATOM 0 HB VAL A 69 7.440 -3.160 4.126 1.00 0.00 H new ATOM 0 HG11 VAL A 69 8.771 -4.918 5.215 1.00 0.00 H new ATOM 0 HG12 VAL A 69 9.798 -3.622 4.559 1.00 0.00 H new ATOM 0 HG13 VAL A 69 9.477 -3.703 6.307 1.00 0.00 H new ATOM 0 HG21 VAL A 69 6.489 -4.417 6.018 1.00 0.00 H new ATOM 0 HG22 VAL A 69 7.100 -3.179 7.142 1.00 0.00 H new ATOM 0 HG23 VAL A 69 5.855 -2.755 5.943 1.00 0.00 H new ATOM 1048 N CYS A 70 8.922 -0.724 3.089 1.00 0.00 N ATOM 1049 CA CYS A 70 9.883 -0.374 2.051 1.00 0.00 C ATOM 1050 C CYS A 70 10.347 1.071 2.204 1.00 0.00 C ATOM 1051 O CYS A 70 11.524 1.334 2.448 1.00 0.00 O ATOM 1052 CB CYS A 70 9.266 -0.580 0.666 1.00 0.00 C ATOM 1053 SG CYS A 70 9.406 -2.283 0.035 1.00 0.00 S ATOM 0 H CYS A 70 7.946 -0.591 2.823 1.00 0.00 H new ATOM 0 HA CYS A 70 10.749 -1.028 2.157 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.212 -0.304 0.705 1.00 0.00 H new ATOM 0 HB3 CYS A 70 9.747 0.098 -0.039 1.00 0.00 H new ATOM 0 HG CYS A 70 8.411 -2.533 -0.763 1.00 0.00 H new ATOM 1058 N SER A 71 9.413 2.005 2.058 1.00 0.00 N ATOM 1059 CA SER A 71 9.725 3.425 2.176 1.00 0.00 C ATOM 1060 C SER A 71 10.207 3.759 3.585 1.00 0.00 C ATOM 1061 O SER A 71 11.146 4.534 3.764 1.00 0.00 O ATOM 1062 CB SER A 71 8.498 4.270 1.831 1.00 0.00 C ATOM 1063 OG SER A 71 8.814 5.651 1.827 1.00 0.00 O ATOM 0 H SER A 71 8.433 1.804 1.858 1.00 0.00 H new ATOM 0 HA SER A 71 10.525 3.656 1.472 1.00 0.00 H new ATOM 0 HB2 SER A 71 8.115 3.979 0.853 1.00 0.00 H new ATOM 0 HB3 SER A 71 7.705 4.077 2.554 1.00 0.00 H new ATOM 0 HG SER A 71 8.239 6.116 1.184 1.00 0.00 H new