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= 1.45 USER MOD Set 1.2: A 48 CYS SG : rot -31:sc= -0.897 USER MOD Set 1.3: A 50 HIS : no HD1:sc= -0.47 X(o=0.82,f=0.83) USER MOD Set 1.4: A 67 CYS SG : rot -126:sc= 0.614 USER MOD Set 1.5: A 70 CYS SG : rot 96:sc= 0.123 USER MOD Set 2.1: A 28 CYS SG : rot 151:sc= -0.281 USER MOD Set 2.2: A 31 CYS SG : rot -54:sc= -4.1! USER MOD Set 2.3: A 53 CYS SG : rot 180:sc= -0.568 USER MOD Set 2.4: A 56 CYS SG : rot 81:sc= -1.11 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN :FLIP amide:sc= -1.53 F(o=-4.8!,f=-1.5) 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 -19:sc= 0.67! USER MOD Single : A 43 ASN : amide:sc= -5.32! C(o=-5.3!,f=-7!) USER MOD Single : A 44 THR OG1 : rot 64:sc= 0.0863 USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 59 GLN : amide:sc= -1.38 K(o=-1.4,f=-2.1) USER MOD Single : A 64 THR OG1 : rot 100:sc= 0.124 USER MOD Single : A 68 LYS NZ :NH3+ -159:sc= -0.248 (180deg=-0.783) USER MOD Single : A 71 SER OG : rot 110:sc= -0.0431 USER MOD ----------------------------------------------------------------- ATOM 365 N ARG A 26 -7.807 -10.724 -2.332 1.00 0.00 N ATOM 366 CA ARG A 26 -7.016 -9.502 -2.405 1.00 0.00 C ATOM 367 C ARG A 26 -6.993 -8.788 -1.057 1.00 0.00 C ATOM 368 O ARG A 26 -7.925 -8.063 -0.709 1.00 0.00 O ATOM 369 CB ARG A 26 -7.579 -8.568 -3.479 1.00 0.00 C ATOM 370 CG ARG A 26 -7.745 -9.231 -4.837 1.00 0.00 C ATOM 371 CD ARG A 26 -6.413 -9.723 -5.383 1.00 0.00 C ATOM 372 NE ARG A 26 -6.556 -10.343 -6.697 1.00 0.00 N ATOM 373 CZ ARG A 26 -5.744 -11.289 -7.156 1.00 0.00 C ATOM 374 NH1 ARG A 26 -4.737 -11.722 -6.410 1.00 0.00 N ATOM 375 NH2 ARG A 26 -5.939 -11.804 -8.363 1.00 0.00 N ATOM 0 HA ARG A 26 -5.995 -9.776 -2.670 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.546 -8.189 -3.148 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.918 -7.707 -3.583 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.437 -10.069 -4.752 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.187 -8.523 -5.537 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.718 -8.886 -5.451 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.980 -10.442 -4.688 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.321 -10.033 -7.296 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.584 -11.329 -5.481 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -4.115 -12.448 -6.765 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.713 -11.474 -8.939 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -5.315 -12.530 -8.714 1.00 0.00 H new ATOM 389 N THR A 27 -5.920 -8.998 -0.301 1.00 0.00 N ATOM 390 CA THR A 27 -5.775 -8.377 1.010 1.00 0.00 C ATOM 391 C THR A 27 -4.420 -7.691 1.146 1.00 0.00 C ATOM 392 O THR A 27 -3.446 -8.084 0.504 1.00 0.00 O ATOM 393 CB THR A 27 -5.931 -9.410 2.142 1.00 0.00 C ATOM 394 OG1 THR A 27 -5.523 -10.704 1.684 1.00 0.00 O ATOM 395 CG2 THR A 27 -7.372 -9.469 2.625 1.00 0.00 C ATOM 0 H THR A 27 -5.138 -9.594 -0.574 1.00 0.00 H new ATOM 0 HA THR A 27 -6.567 -7.633 1.097 1.00 0.00 H new ATOM 0 HB THR A 27 -5.297 -9.103 2.974 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.624 -11.355 2.410 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.458 -10.205 3.424 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.671 -8.490 3.000 1.00 0.00 H new ATOM 0 HG23 THR A 27 -8.022 -9.754 1.798 1.00 0.00 H new ATOM 403 N CYS A 28 -4.364 -6.665 1.988 1.00 0.00 N ATOM 404 CA CYS A 28 -3.128 -5.924 2.210 1.00 0.00 C ATOM 405 C CYS A 28 -2.015 -6.852 2.686 1.00 0.00 C ATOM 406 O CYS A 28 -2.269 -7.988 3.088 1.00 0.00 O ATOM 407 CB CYS A 28 -3.353 -4.812 3.237 1.00 0.00 C ATOM 408 SG CYS A 28 -2.017 -3.575 3.298 1.00 0.00 S ATOM 0 H CYS A 28 -5.161 -6.327 2.528 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.826 -5.479 1.262 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.292 -4.307 3.010 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.464 -5.261 4.224 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.504 -2.429 3.671 1.00 0.00 H new ATOM 413 N ALA A 29 -0.781 -6.361 2.638 1.00 0.00 N ATOM 414 CA ALA A 29 0.371 -7.145 3.065 1.00 0.00 C ATOM 415 C ALA A 29 0.921 -6.633 4.392 1.00 0.00 C ATOM 416 O ALA A 29 1.786 -7.264 5.001 1.00 0.00 O ATOM 417 CB ALA A 29 1.453 -7.119 1.997 1.00 0.00 C ATOM 0 H ALA A 29 -0.554 -5.423 2.307 1.00 0.00 H new ATOM 0 HA ALA A 29 0.045 -8.175 3.210 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.307 -7.709 2.330 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.061 -7.539 1.071 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.768 -6.090 1.823 1.00 0.00 H new ATOM 423 N ARG A 30 0.416 -5.486 4.834 1.00 0.00 N ATOM 424 CA ARG A 30 0.860 -4.888 6.087 1.00 0.00 C ATOM 425 C ARG A 30 -0.249 -4.936 7.135 1.00 0.00 C ATOM 426 O ARG A 30 0.012 -5.134 8.322 1.00 0.00 O ATOM 427 CB ARG A 30 1.298 -3.440 5.859 1.00 0.00 C ATOM 428 CG ARG A 30 2.300 -3.278 4.728 1.00 0.00 C ATOM 429 CD ARG A 30 3.719 -3.558 5.196 1.00 0.00 C ATOM 430 NE ARG A 30 4.053 -4.977 5.114 1.00 0.00 N ATOM 431 CZ ARG A 30 4.567 -5.550 4.031 1.00 0.00 C ATOM 432 NH1 ARG A 30 4.806 -4.828 2.945 1.00 0.00 N ATOM 433 NH2 ARG A 30 4.844 -6.848 4.034 1.00 0.00 N ATOM 0 H ARG A 30 -0.301 -4.952 4.343 1.00 0.00 H new ATOM 0 HA ARG A 30 1.709 -5.464 6.454 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.419 -2.833 5.644 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.736 -3.052 6.779 1.00 0.00 H new ATOM 0 HG2 ARG A 30 2.044 -3.956 3.914 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.240 -2.265 4.330 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.420 -2.985 4.589 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.835 -3.217 6.225 1.00 0.00 H new ATOM 0 HE ARG A 30 3.882 -5.560 5.933 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.595 -3.830 2.939 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.201 -5.271 2.115 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.662 -7.406 4.868 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.239 -7.287 3.202 1.00 0.00 H new ATOM 447 N CYS A 31 -1.487 -4.754 6.687 1.00 0.00 N ATOM 448 CA CYS A 31 -2.636 -4.775 7.584 1.00 0.00 C ATOM 449 C CYS A 31 -3.593 -5.905 7.216 1.00 0.00 C ATOM 450 O CYS A 31 -4.542 -6.190 7.945 1.00 0.00 O ATOM 451 CB CYS A 31 -3.370 -3.434 7.538 1.00 0.00 C ATOM 452 SG CYS A 31 -4.207 -3.099 5.955 1.00 0.00 S ATOM 0 H CYS A 31 -1.720 -4.590 5.708 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.272 -4.947 8.597 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.108 -3.408 8.340 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.656 -2.634 7.736 1.00 0.00 H new ATOM 0 HG CYS A 31 -3.355 -3.219 4.980 1.00 0.00 H new ATOM 457 N GLN A 32 -3.335 -6.545 6.079 1.00 0.00 N ATOM 458 CA GLN A 32 -4.174 -7.643 5.614 1.00 0.00 C ATOM 459 C GLN A 32 -5.646 -7.246 5.625 1.00 0.00 C ATOM 460 O GLN A 32 -6.515 -8.061 5.931 1.00 0.00 O ATOM 461 CB GLN A 32 -3.960 -8.881 6.486 1.00 0.00 C ATOM 462 CG GLN A 32 -2.542 -9.425 6.434 1.00 0.00 C ATOM 463 CD GLN A 32 -1.626 -8.766 7.446 1.00 0.00 C ATOM 464 OE1 GLN A 32 -1.034 -7.640 7.063 1.00 0.00 O flip ATOM 465 NE2 GLN A 32 -1.451 -9.262 8.559 1.00 0.00 N flip ATOM 0 H GLN A 32 -2.552 -6.322 5.464 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.888 -7.876 4.588 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.208 -8.635 7.518 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -4.651 -9.662 6.169 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.563 -10.500 6.614 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.137 -9.277 5.433 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.926 -10.129 8.812 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.831 -8.806 9.229 1.00 0.00 H new ATOM 474 N GLU A 33 -5.917 -5.988 5.290 1.00 0.00 N ATOM 475 CA GLU A 33 -7.285 -5.483 5.263 1.00 0.00 C ATOM 476 C GLU A 33 -8.012 -5.947 4.004 1.00 0.00 C ATOM 477 O GLU A 33 -7.388 -6.415 3.051 1.00 0.00 O ATOM 478 CB GLU A 33 -7.290 -3.955 5.335 1.00 0.00 C ATOM 479 CG GLU A 33 -7.120 -3.411 6.743 1.00 0.00 C ATOM 480 CD GLU A 33 -8.436 -3.292 7.486 1.00 0.00 C ATOM 481 OE1 GLU A 33 -9.280 -4.202 7.348 1.00 0.00 O ATOM 482 OE2 GLU A 33 -8.622 -2.288 8.205 1.00 0.00 O ATOM 0 H GLU A 33 -5.208 -5.301 5.034 1.00 0.00 H new ATOM 0 HA GLU A 33 -7.809 -5.882 6.132 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -6.489 -3.568 4.706 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -8.228 -3.583 4.922 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -6.449 -4.064 7.302 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.645 -2.431 6.695 1.00 0.00 H new ATOM 489 N SER A 34 -9.334 -5.815 4.008 1.00 0.00 N ATOM 490 CA SER A 34 -10.147 -6.224 2.869 1.00 0.00 C ATOM 491 C SER A 34 -10.075 -5.188 1.750 1.00 0.00 C ATOM 492 O SER A 34 -10.711 -4.136 1.821 1.00 0.00 O ATOM 493 CB SER A 34 -11.601 -6.426 3.299 1.00 0.00 C ATOM 494 OG SER A 34 -12.423 -6.739 2.188 1.00 0.00 O ATOM 0 H SER A 34 -9.865 -5.428 4.788 1.00 0.00 H new ATOM 0 HA SER A 34 -9.752 -7.168 2.493 1.00 0.00 H new ATOM 0 HB2 SER A 34 -11.658 -7.228 4.035 1.00 0.00 H new ATOM 0 HB3 SER A 34 -11.969 -5.522 3.784 1.00 0.00 H new ATOM 0 HG SER A 34 -13.347 -6.865 2.490 1.00 0.00 H new ATOM 500 N LEU A 35 -9.296 -5.494 0.719 1.00 0.00 N ATOM 501 CA LEU A 35 -9.140 -4.592 -0.416 1.00 0.00 C ATOM 502 C LEU A 35 -10.311 -4.725 -1.384 1.00 0.00 C ATOM 503 O LEU A 35 -10.138 -4.643 -2.599 1.00 0.00 O ATOM 504 CB LEU A 35 -7.826 -4.879 -1.145 1.00 0.00 C ATOM 505 CG LEU A 35 -6.547 -4.658 -0.336 1.00 0.00 C ATOM 506 CD1 LEU A 35 -5.355 -5.288 -1.039 1.00 0.00 C ATOM 507 CD2 LEU A 35 -6.311 -3.172 -0.108 1.00 0.00 C ATOM 0 H LEU A 35 -8.762 -6.360 0.646 1.00 0.00 H new ATOM 0 HA LEU A 35 -9.122 -3.571 -0.036 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -7.842 -5.914 -1.486 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -7.783 -4.251 -2.035 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.666 -5.140 0.635 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -4.454 -5.121 -0.449 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -5.522 -6.359 -1.150 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -5.233 -4.836 -2.023 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -5.397 -3.033 0.469 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -6.213 -2.667 -1.069 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -7.154 -2.750 0.440 1.00 0.00 H new ATOM 519 N GLY A 36 -11.505 -4.931 -0.836 1.00 0.00 N ATOM 520 CA GLY A 36 -12.688 -5.071 -1.665 1.00 0.00 C ATOM 521 C GLY A 36 -12.867 -3.907 -2.620 1.00 0.00 C ATOM 522 O GLY A 36 -12.742 -4.067 -3.834 1.00 0.00 O ATOM 0 H GLY A 36 -11.674 -5.003 0.167 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -12.621 -5.998 -2.235 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -13.568 -5.152 -1.027 1.00 0.00 H new ATOM 526 N ARG A 37 -13.162 -2.733 -2.071 1.00 0.00 N ATOM 527 CA ARG A 37 -13.362 -1.539 -2.883 1.00 0.00 C ATOM 528 C ARG A 37 -12.104 -1.207 -3.681 1.00 0.00 C ATOM 529 O ARG A 37 -12.172 -0.925 -4.878 1.00 0.00 O ATOM 530 CB ARG A 37 -13.745 -0.352 -1.997 1.00 0.00 C ATOM 531 CG ARG A 37 -14.148 0.887 -2.780 1.00 0.00 C ATOM 532 CD ARG A 37 -15.407 0.643 -3.598 1.00 0.00 C ATOM 533 NE ARG A 37 -16.565 0.367 -2.753 1.00 0.00 N ATOM 534 CZ ARG A 37 -17.568 -0.425 -3.116 1.00 0.00 C ATOM 535 NH1 ARG A 37 -17.554 -1.016 -4.303 1.00 0.00 N ATOM 536 NH2 ARG A 37 -18.587 -0.627 -2.291 1.00 0.00 N ATOM 0 H ARG A 37 -13.268 -2.583 -1.068 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.174 -1.738 -3.583 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -14.570 -0.645 -1.348 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -12.903 -0.105 -1.351 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -14.315 1.716 -2.092 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -13.334 1.181 -3.442 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -15.611 1.516 -4.218 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -15.243 -0.197 -4.273 1.00 0.00 H new ATOM 0 HE ARG A 37 -16.606 0.806 -1.833 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -16.772 -0.863 -4.940 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -18.325 -1.624 -4.579 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -18.601 -0.174 -1.377 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -19.357 -1.235 -2.571 1.00 0.00 H new ATOM 550 N LEU A 38 -10.958 -1.242 -3.010 1.00 0.00 N ATOM 551 CA LEU A 38 -9.684 -0.945 -3.656 1.00 0.00 C ATOM 552 C LEU A 38 -9.422 -1.906 -4.811 1.00 0.00 C ATOM 553 O LEU A 38 -10.240 -2.777 -5.105 1.00 0.00 O ATOM 554 CB LEU A 38 -8.544 -1.026 -2.640 1.00 0.00 C ATOM 555 CG LEU A 38 -8.476 0.106 -1.614 1.00 0.00 C ATOM 556 CD1 LEU A 38 -7.448 -0.209 -0.539 1.00 0.00 C ATOM 557 CD2 LEU A 38 -8.149 1.426 -2.298 1.00 0.00 C ATOM 0 H LEU A 38 -10.885 -1.473 -2.019 1.00 0.00 H new ATOM 0 HA LEU A 38 -9.734 0.068 -4.056 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -8.629 -1.971 -2.103 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -7.600 -1.053 -3.185 1.00 0.00 H new ATOM 0 HG LEU A 38 -9.452 0.199 -1.138 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -7.414 0.608 0.182 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -7.726 -1.132 -0.029 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.467 -0.329 -0.998 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -8.105 2.221 -1.553 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -7.185 1.346 -2.801 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -8.923 1.658 -3.030 1.00 0.00 H new ATOM 569 N SER A 39 -8.274 -1.743 -5.460 1.00 0.00 N ATOM 570 CA SER A 39 -7.903 -2.595 -6.584 1.00 0.00 C ATOM 571 C SER A 39 -6.412 -2.914 -6.555 1.00 0.00 C ATOM 572 O SER A 39 -5.562 -2.027 -6.479 1.00 0.00 O ATOM 573 CB SER A 39 -8.266 -1.917 -7.907 1.00 0.00 C ATOM 574 OG SER A 39 -8.585 -2.876 -8.900 1.00 0.00 O ATOM 0 H SER A 39 -7.584 -1.029 -5.227 1.00 0.00 H new ATOM 0 HA SER A 39 -8.458 -3.529 -6.499 1.00 0.00 H new ATOM 0 HB2 SER A 39 -9.114 -1.249 -7.756 1.00 0.00 H new ATOM 0 HB3 SER A 39 -7.432 -1.302 -8.245 1.00 0.00 H new ATOM 0 HG SER A 39 -8.815 -2.418 -9.735 1.00 0.00 H new ATOM 580 N PRO A 40 -6.084 -4.214 -6.618 1.00 0.00 N ATOM 581 CA PRO A 40 -4.695 -4.682 -6.601 1.00 0.00 C ATOM 582 C PRO A 40 -3.950 -4.332 -7.884 1.00 0.00 C ATOM 583 O PRO A 40 -2.741 -4.542 -7.990 1.00 0.00 O ATOM 584 CB PRO A 40 -4.834 -6.200 -6.460 1.00 0.00 C ATOM 585 CG PRO A 40 -6.176 -6.511 -7.027 1.00 0.00 C ATOM 586 CD PRO A 40 -7.045 -5.326 -6.710 1.00 0.00 C ATOM 0 HA PRO A 40 -4.118 -4.217 -5.802 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.045 -6.722 -7.001 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.763 -6.509 -5.417 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -6.117 -6.674 -8.103 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -6.583 -7.422 -6.588 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.787 -5.152 -7.489 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -7.589 -5.465 -5.776 1.00 0.00 H new ATOM 594 N LYS A 41 -4.678 -3.797 -8.858 1.00 0.00 N ATOM 595 CA LYS A 41 -4.086 -3.415 -10.135 1.00 0.00 C ATOM 596 C LYS A 41 -2.868 -2.522 -9.925 1.00 0.00 C ATOM 597 O LYS A 41 -1.734 -2.932 -10.174 1.00 0.00 O ATOM 598 CB LYS A 41 -5.118 -2.692 -11.003 1.00 0.00 C ATOM 599 CG LYS A 41 -4.502 -1.765 -12.036 1.00 0.00 C ATOM 600 CD LYS A 41 -3.600 -2.521 -12.997 1.00 0.00 C ATOM 601 CE LYS A 41 -3.591 -1.878 -14.376 1.00 0.00 C ATOM 602 NZ LYS A 41 -4.713 -2.366 -15.224 1.00 0.00 N ATOM 0 H LYS A 41 -5.680 -3.618 -8.788 1.00 0.00 H new ATOM 0 HA LYS A 41 -3.765 -4.324 -10.644 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -5.734 -3.433 -11.513 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -5.781 -2.115 -10.359 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -5.293 -1.265 -12.595 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -3.928 -0.988 -11.532 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.585 -2.548 -12.600 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.938 -3.554 -13.078 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.659 -0.795 -14.272 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.643 -2.092 -14.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -4.671 -1.904 -16.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.634 -3.396 -15.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -5.619 -2.140 -14.766 1.00 0.00 H new ATOM 616 N THR A 42 -3.109 -1.299 -9.464 1.00 0.00 N ATOM 617 CA THR A 42 -2.032 -0.348 -9.221 1.00 0.00 C ATOM 618 C THR A 42 -1.637 -0.330 -7.748 1.00 0.00 C ATOM 619 O THR A 42 -0.642 0.286 -7.370 1.00 0.00 O ATOM 620 CB THR A 42 -2.431 1.076 -9.651 1.00 0.00 C ATOM 621 OG1 THR A 42 -1.397 2.003 -9.298 1.00 0.00 O ATOM 622 CG2 THR A 42 -3.738 1.493 -8.995 1.00 0.00 C ATOM 0 H THR A 42 -4.041 -0.944 -9.251 1.00 0.00 H new ATOM 0 HA THR A 42 -1.181 -0.675 -9.819 1.00 0.00 H new ATOM 0 HB THR A 42 -2.568 1.080 -10.732 1.00 0.00 H new ATOM 0 HG1 THR A 42 -0.821 1.605 -8.612 1.00 0.00 H new ATOM 0 HG21 THR A 42 -3.999 2.502 -9.314 1.00 0.00 H new ATOM 0 HG22 THR A 42 -4.529 0.803 -9.289 1.00 0.00 H new ATOM 0 HG23 THR A 42 -3.624 1.473 -7.911 1.00 0.00 H new ATOM 630 N ASN A 43 -2.425 -1.010 -6.921 1.00 0.00 N ATOM 631 CA ASN A 43 -2.157 -1.071 -5.489 1.00 0.00 C ATOM 632 C ASN A 43 -1.058 -2.085 -5.184 1.00 0.00 C ATOM 633 O ASN A 43 -1.164 -2.868 -4.240 1.00 0.00 O ATOM 634 CB ASN A 43 -3.431 -1.439 -4.726 1.00 0.00 C ATOM 635 CG ASN A 43 -4.507 -0.378 -4.853 1.00 0.00 C ATOM 636 OD1 ASN A 43 -4.419 0.514 -5.696 1.00 0.00 O ATOM 637 ND2 ASN A 43 -5.531 -0.471 -4.013 1.00 0.00 N ATOM 0 H ASN A 43 -3.253 -1.526 -7.218 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.819 -0.086 -5.166 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.814 -2.388 -5.101 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.191 -1.585 -3.673 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.286 0.214 -4.051 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -5.563 -1.228 -3.330 1.00 0.00 H new ATOM 644 N THR A 44 -0.001 -2.063 -5.990 1.00 0.00 N ATOM 645 CA THR A 44 1.118 -2.980 -5.807 1.00 0.00 C ATOM 646 C THR A 44 2.410 -2.221 -5.527 1.00 0.00 C ATOM 647 O THR A 44 2.855 -1.411 -6.340 1.00 0.00 O ATOM 648 CB THR A 44 1.319 -3.874 -7.045 1.00 0.00 C ATOM 649 OG1 THR A 44 0.145 -4.660 -7.278 1.00 0.00 O ATOM 650 CG2 THR A 44 2.520 -4.789 -6.862 1.00 0.00 C ATOM 0 H THR A 44 0.104 -1.421 -6.775 1.00 0.00 H new ATOM 0 HA THR A 44 0.876 -3.608 -4.950 1.00 0.00 H new ATOM 0 HB THR A 44 1.501 -3.230 -7.905 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.609 -4.069 -7.484 1.00 0.00 H new ATOM 0 HG21 THR A 44 2.642 -5.411 -7.749 1.00 0.00 H new ATOM 0 HG22 THR A 44 3.417 -4.187 -6.714 1.00 0.00 H new ATOM 0 HG23 THR A 44 2.363 -5.426 -5.991 1.00 0.00 H new ATOM 658 N CYS A 45 3.010 -2.490 -4.372 1.00 0.00 N ATOM 659 CA CYS A 45 4.252 -1.833 -3.984 1.00 0.00 C ATOM 660 C CYS A 45 5.361 -2.128 -4.990 1.00 0.00 C ATOM 661 O CYS A 45 5.797 -3.271 -5.131 1.00 0.00 O ATOM 662 CB CYS A 45 4.680 -2.289 -2.588 1.00 0.00 C ATOM 663 SG CYS A 45 6.331 -1.703 -2.087 1.00 0.00 S ATOM 0 H CYS A 45 2.656 -3.159 -3.688 1.00 0.00 H new ATOM 0 HA CYS A 45 4.076 -0.757 -3.969 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.946 -1.938 -1.862 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.667 -3.378 -2.554 1.00 0.00 H new ATOM 0 HG CYS A 45 6.526 -1.978 -0.831 1.00 0.00 H new ATOM 668 N ARG A 46 5.812 -1.090 -5.686 1.00 0.00 N ATOM 669 CA ARG A 46 6.869 -1.238 -6.679 1.00 0.00 C ATOM 670 C ARG A 46 8.143 -1.783 -6.040 1.00 0.00 C ATOM 671 O ARG A 46 9.025 -2.295 -6.729 1.00 0.00 O ATOM 672 CB ARG A 46 7.157 0.105 -7.353 1.00 0.00 C ATOM 673 CG ARG A 46 5.923 0.769 -7.940 1.00 0.00 C ATOM 674 CD ARG A 46 6.294 1.820 -8.974 1.00 0.00 C ATOM 675 NE ARG A 46 5.139 2.611 -9.390 1.00 0.00 N ATOM 676 CZ ARG A 46 4.348 2.279 -10.404 1.00 0.00 C ATOM 677 NH1 ARG A 46 4.585 1.176 -11.102 1.00 0.00 N ATOM 678 NH2 ARG A 46 3.316 3.050 -10.722 1.00 0.00 N ATOM 0 H ARG A 46 5.462 -0.138 -5.581 1.00 0.00 H new ATOM 0 HA ARG A 46 6.529 -1.949 -7.432 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.609 0.778 -6.624 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.890 -0.046 -8.146 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.286 0.013 -8.400 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.343 1.232 -7.142 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.056 2.481 -8.561 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.732 1.333 -9.845 1.00 0.00 H new ATOM 0 HE ARG A 46 4.928 3.465 -8.874 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.377 0.580 -10.861 1.00 0.00 H new ATOM 0 HH12 ARG A 46 3.975 0.924 -11.880 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.130 3.899 -10.188 1.00 0.00 H new ATOM 0 HH22 ARG A 46 2.709 2.794 -11.501 1.00 0.00 H new ATOM 692 N GLY A 47 8.233 -1.667 -4.719 1.00 0.00 N ATOM 693 CA GLY A 47 9.403 -2.151 -4.009 1.00 0.00 C ATOM 694 C GLY A 47 9.419 -3.662 -3.881 1.00 0.00 C ATOM 695 O GLY A 47 10.272 -4.333 -4.463 1.00 0.00 O ATOM 0 H GLY A 47 7.517 -1.246 -4.127 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.302 -1.824 -4.531 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.432 -1.705 -3.015 1.00 0.00 H new ATOM 699 N CYS A 48 8.475 -4.199 -3.116 1.00 0.00 N ATOM 700 CA CYS A 48 8.384 -5.639 -2.910 1.00 0.00 C ATOM 701 C CYS A 48 7.239 -6.234 -3.724 1.00 0.00 C ATOM 702 O CYS A 48 6.692 -7.279 -3.374 1.00 0.00 O ATOM 703 CB CYS A 48 8.185 -5.952 -1.426 1.00 0.00 C ATOM 704 SG CYS A 48 6.847 -5.000 -0.638 1.00 0.00 S ATOM 0 H CYS A 48 7.761 -3.658 -2.628 1.00 0.00 H new ATOM 0 HA CYS A 48 9.318 -6.088 -3.247 1.00 0.00 H new ATOM 0 HB2 CYS A 48 7.974 -7.016 -1.315 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.117 -5.755 -0.896 1.00 0.00 H new ATOM 0 HG CYS A 48 6.753 -3.834 -1.204 1.00 0.00 H new ATOM 709 N ASN A 49 6.882 -5.560 -4.813 1.00 0.00 N ATOM 710 CA ASN A 49 5.802 -6.021 -5.678 1.00 0.00 C ATOM 711 C ASN A 49 4.715 -6.720 -4.865 1.00 0.00 C ATOM 712 O ASN A 49 4.171 -7.742 -5.285 1.00 0.00 O ATOM 713 CB ASN A 49 6.346 -6.972 -6.746 1.00 0.00 C ATOM 714 CG ASN A 49 7.180 -6.254 -7.789 1.00 0.00 C ATOM 715 OD1 ASN A 49 6.808 -5.181 -8.266 1.00 0.00 O ATOM 716 ND2 ASN A 49 8.314 -6.843 -8.148 1.00 0.00 N ATOM 0 H ASN A 49 7.325 -4.693 -5.117 1.00 0.00 H new ATOM 0 HA ASN A 49 5.364 -5.150 -6.166 1.00 0.00 H new ATOM 0 HB2 ASN A 49 6.951 -7.742 -6.268 1.00 0.00 H new ATOM 0 HB3 ASN A 49 5.514 -7.478 -7.236 1.00 0.00 H new ATOM 0 HD21 ASN A 49 8.917 -6.407 -8.846 1.00 0.00 H new ATOM 0 HD22 ASN A 49 8.583 -7.732 -7.726 1.00 0.00 H new ATOM 723 N HIS A 50 4.403 -6.160 -3.700 1.00 0.00 N ATOM 724 CA HIS A 50 3.381 -6.728 -2.829 1.00 0.00 C ATOM 725 C HIS A 50 2.072 -5.954 -2.951 1.00 0.00 C ATOM 726 O HIS A 50 2.021 -4.894 -3.577 1.00 0.00 O ATOM 727 CB HIS A 50 3.857 -6.721 -1.376 1.00 0.00 C ATOM 728 CG HIS A 50 4.621 -7.951 -0.991 1.00 0.00 C ATOM 729 ND1 HIS A 50 4.355 -9.198 -1.516 1.00 0.00 N ATOM 730 CD2 HIS A 50 5.650 -8.120 -0.127 1.00 0.00 C ATOM 731 CE1 HIS A 50 5.185 -10.081 -0.991 1.00 0.00 C ATOM 732 NE2 HIS A 50 5.982 -9.452 -0.145 1.00 0.00 N ATOM 0 H HIS A 50 4.843 -5.314 -3.338 1.00 0.00 H new ATOM 0 HA HIS A 50 3.205 -7.758 -3.141 1.00 0.00 H new ATOM 0 HB2 HIS A 50 4.486 -5.846 -1.212 1.00 0.00 H new ATOM 0 HB3 HIS A 50 2.993 -6.619 -0.719 1.00 0.00 H new ATOM 0 HD2 HIS A 50 6.122 -7.350 0.466 1.00 0.00 H new ATOM 0 HE1 HIS A 50 5.208 -11.137 -1.215 1.00 0.00 H new ATOM 0 HE2 HIS A 50 6.723 -9.886 0.405 1.00 0.00 H new ATOM 740 N LEU A 51 1.015 -6.489 -2.350 1.00 0.00 N ATOM 741 CA LEU A 51 -0.295 -5.849 -2.392 1.00 0.00 C ATOM 742 C LEU A 51 -0.585 -5.116 -1.086 1.00 0.00 C ATOM 743 O LEU A 51 -0.676 -5.732 -0.024 1.00 0.00 O ATOM 744 CB LEU A 51 -1.385 -6.889 -2.660 1.00 0.00 C ATOM 745 CG LEU A 51 -2.817 -6.458 -2.340 1.00 0.00 C ATOM 746 CD1 LEU A 51 -3.261 -5.345 -3.276 1.00 0.00 C ATOM 747 CD2 LEU A 51 -3.764 -7.645 -2.433 1.00 0.00 C ATOM 0 H LEU A 51 1.040 -7.365 -1.828 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.290 -5.120 -3.203 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.338 -7.172 -3.712 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.157 -7.783 -2.079 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.842 -6.078 -1.319 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.282 -5.051 -3.033 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.599 -4.487 -3.160 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.220 -5.698 -4.306 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.779 -7.320 -2.202 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.735 -8.055 -3.442 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.458 -8.411 -1.721 1.00 0.00 H new ATOM 759 N VAL A 52 -0.731 -3.798 -1.173 1.00 0.00 N ATOM 760 CA VAL A 52 -1.014 -2.981 0.002 1.00 0.00 C ATOM 761 C VAL A 52 -2.073 -1.928 -0.304 1.00 0.00 C ATOM 762 O VAL A 52 -2.252 -1.526 -1.454 1.00 0.00 O ATOM 763 CB VAL A 52 0.257 -2.280 0.517 1.00 0.00 C ATOM 764 CG1 VAL A 52 1.078 -3.228 1.378 1.00 0.00 C ATOM 765 CG2 VAL A 52 1.083 -1.752 -0.646 1.00 0.00 C ATOM 0 H VAL A 52 -0.658 -3.273 -2.044 1.00 0.00 H new ATOM 0 HA VAL A 52 -1.387 -3.654 0.774 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.041 -1.433 1.135 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.972 -2.715 1.733 1.00 0.00 H new ATOM 0 HG12 VAL A 52 0.483 -3.552 2.232 1.00 0.00 H new ATOM 0 HG13 VAL A 52 1.368 -4.097 0.787 1.00 0.00 H new ATOM 0 HG21 VAL A 52 1.977 -1.260 -0.263 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.373 -2.581 -1.292 1.00 0.00 H new ATOM 0 HG23 VAL A 52 0.491 -1.037 -1.217 1.00 0.00 H new ATOM 775 N CYS A 53 -2.775 -1.484 0.734 1.00 0.00 N ATOM 776 CA CYS A 53 -3.818 -0.478 0.578 1.00 0.00 C ATOM 777 C CYS A 53 -3.211 0.911 0.398 1.00 0.00 C ATOM 778 O CYS A 53 -1.991 1.075 0.429 1.00 0.00 O ATOM 779 CB CYS A 53 -4.749 -0.486 1.792 1.00 0.00 C ATOM 780 SG CYS A 53 -3.929 -0.054 3.361 1.00 0.00 S ATOM 0 H CYS A 53 -2.640 -1.806 1.692 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.394 -0.723 -0.315 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.565 0.215 1.616 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.195 -1.476 1.888 1.00 0.00 H new ATOM 0 HG CYS A 53 -4.798 -0.086 4.328 1.00 0.00 H new ATOM 785 N ARG A 54 -4.071 1.907 0.211 1.00 0.00 N ATOM 786 CA ARG A 54 -3.620 3.281 0.025 1.00 0.00 C ATOM 787 C ARG A 54 -3.278 3.927 1.365 1.00 0.00 C ATOM 788 O ARG A 54 -3.111 5.143 1.454 1.00 0.00 O ATOM 789 CB ARG A 54 -4.696 4.101 -0.689 1.00 0.00 C ATOM 790 CG ARG A 54 -4.969 3.639 -2.111 1.00 0.00 C ATOM 791 CD ARG A 54 -5.536 4.765 -2.963 1.00 0.00 C ATOM 792 NE ARG A 54 -4.603 5.882 -3.083 1.00 0.00 N ATOM 793 CZ ARG A 54 -4.615 6.940 -2.280 1.00 0.00 C ATOM 794 NH1 ARG A 54 -5.507 7.023 -1.302 1.00 0.00 N ATOM 795 NH2 ARG A 54 -3.734 7.917 -2.453 1.00 0.00 N ATOM 0 H ARG A 54 -5.084 1.788 0.184 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.720 3.262 -0.590 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -5.621 4.049 -0.115 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -4.391 5.147 -0.708 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -4.046 3.272 -2.559 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -5.670 2.804 -2.095 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -5.775 4.384 -3.956 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -6.469 5.117 -2.524 1.00 0.00 H new ATOM 0 HE ARG A 54 -3.903 5.848 -3.824 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -6.185 6.274 -1.165 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -5.515 7.836 -0.686 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -3.046 7.856 -3.204 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -3.745 8.729 -1.835 1.00 0.00 H new ATOM 809 N ASP A 55 -3.176 3.104 2.403 1.00 0.00 N ATOM 810 CA ASP A 55 -2.854 3.595 3.738 1.00 0.00 C ATOM 811 C ASP A 55 -1.504 3.058 4.203 1.00 0.00 C ATOM 812 O ASP A 55 -0.807 3.699 4.990 1.00 0.00 O ATOM 813 CB ASP A 55 -3.946 3.192 4.730 1.00 0.00 C ATOM 814 CG ASP A 55 -4.992 4.274 4.911 1.00 0.00 C ATOM 815 OD1 ASP A 55 -5.797 4.483 3.980 1.00 0.00 O ATOM 816 OD2 ASP A 55 -5.006 4.913 5.985 1.00 0.00 O ATOM 0 H ASP A 55 -3.312 2.095 2.346 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.797 4.683 3.694 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -4.429 2.278 4.383 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -3.491 2.966 5.694 1.00 0.00 H new ATOM 821 N CYS A 56 -1.141 1.878 3.712 1.00 0.00 N ATOM 822 CA CYS A 56 0.124 1.254 4.077 1.00 0.00 C ATOM 823 C CYS A 56 1.199 1.551 3.036 1.00 0.00 C ATOM 824 O CYS A 56 2.186 0.825 2.923 1.00 0.00 O ATOM 825 CB CYS A 56 -0.053 -0.259 4.225 1.00 0.00 C ATOM 826 SG CYS A 56 -1.121 -0.750 5.616 1.00 0.00 S ATOM 0 H CYS A 56 -1.706 1.335 3.060 1.00 0.00 H new ATOM 0 HA CYS A 56 0.443 1.672 5.032 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -0.472 -0.657 3.301 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.927 -0.718 4.354 1.00 0.00 H new ATOM 0 HG CYS A 56 -2.368 -0.635 5.267 1.00 0.00 H new ATOM 831 N ARG A 57 0.998 2.624 2.277 1.00 0.00 N ATOM 832 CA ARG A 57 1.949 3.018 1.244 1.00 0.00 C ATOM 833 C ARG A 57 2.460 4.435 1.488 1.00 0.00 C ATOM 834 O ARG A 57 1.897 5.179 2.291 1.00 0.00 O ATOM 835 CB ARG A 57 1.299 2.929 -0.137 1.00 0.00 C ATOM 836 CG ARG A 57 0.080 3.823 -0.296 1.00 0.00 C ATOM 837 CD ARG A 57 -0.438 3.811 -1.725 1.00 0.00 C ATOM 838 NE ARG A 57 0.423 4.574 -2.625 1.00 0.00 N ATOM 839 CZ ARG A 57 -0.002 5.125 -3.757 1.00 0.00 C ATOM 840 NH1 ARG A 57 -1.269 4.999 -4.125 1.00 0.00 N ATOM 841 NH2 ARG A 57 0.842 5.805 -4.523 1.00 0.00 N ATOM 0 H ARG A 57 0.186 3.235 2.358 1.00 0.00 H new ATOM 0 HA ARG A 57 2.796 2.333 1.284 1.00 0.00 H new ATOM 0 HB2 ARG A 57 2.036 3.196 -0.894 1.00 0.00 H new ATOM 0 HB3 ARG A 57 1.008 1.896 -0.326 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -0.707 3.490 0.380 1.00 0.00 H new ATOM 0 HG3 ARG A 57 0.336 4.843 -0.009 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -0.508 2.782 -2.077 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -1.446 4.226 -1.749 1.00 0.00 H new ATOM 0 HE ARG A 57 1.404 4.690 -2.371 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -1.921 4.478 -3.539 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -1.592 5.423 -4.995 1.00 0.00 H new ATOM 0 HH21 ARG A 57 1.818 5.905 -4.243 1.00 0.00 H new ATOM 0 HH22 ARG A 57 0.515 6.228 -5.392 1.00 0.00 H new ATOM 855 N ILE A 58 3.530 4.800 0.790 1.00 0.00 N ATOM 856 CA ILE A 58 4.117 6.127 0.930 1.00 0.00 C ATOM 857 C ILE A 58 4.437 6.733 -0.432 1.00 0.00 C ATOM 858 O ILE A 58 5.220 6.176 -1.201 1.00 0.00 O ATOM 859 CB ILE A 58 5.402 6.088 1.777 1.00 0.00 C ATOM 860 CG1 ILE A 58 5.110 5.506 3.162 1.00 0.00 C ATOM 861 CG2 ILE A 58 5.999 7.482 1.899 1.00 0.00 C ATOM 862 CD1 ILE A 58 5.059 3.994 3.183 1.00 0.00 C ATOM 0 H ILE A 58 4.008 4.196 0.122 1.00 0.00 H new ATOM 0 HA ILE A 58 3.377 6.747 1.436 1.00 0.00 H new ATOM 0 HB ILE A 58 6.127 5.445 1.279 1.00 0.00 H new ATOM 0 HG12 ILE A 58 5.876 5.845 3.859 1.00 0.00 H new ATOM 0 HG13 ILE A 58 4.158 5.899 3.519 1.00 0.00 H new ATOM 0 HG21 ILE A 58 6.907 7.438 2.501 1.00 0.00 H new ATOM 0 HG22 ILE A 58 6.240 7.863 0.906 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.279 8.146 2.377 1.00 0.00 H new ATOM 0 HD11 ILE A 58 4.848 3.651 4.196 1.00 0.00 H new ATOM 0 HD12 ILE A 58 4.274 3.647 2.511 1.00 0.00 H new ATOM 0 HD13 ILE A 58 6.019 3.593 2.857 1.00 0.00 H new ATOM 874 N GLN A 59 3.828 7.878 -0.722 1.00 0.00 N ATOM 875 CA GLN A 59 4.049 8.561 -1.991 1.00 0.00 C ATOM 876 C GLN A 59 5.452 9.156 -2.052 1.00 0.00 C ATOM 877 O GLN A 59 5.804 10.021 -1.251 1.00 0.00 O ATOM 878 CB GLN A 59 3.006 9.662 -2.192 1.00 0.00 C ATOM 879 CG GLN A 59 1.729 9.176 -2.857 1.00 0.00 C ATOM 880 CD GLN A 59 1.915 8.882 -4.333 1.00 0.00 C ATOM 881 OE1 GLN A 59 3.026 8.962 -4.858 1.00 0.00 O ATOM 882 NE2 GLN A 59 0.826 8.537 -5.010 1.00 0.00 N ATOM 0 H GLN A 59 3.178 8.352 -0.095 1.00 0.00 H new ATOM 0 HA GLN A 59 3.950 7.827 -2.791 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.759 10.098 -1.224 1.00 0.00 H new ATOM 0 HB3 GLN A 59 3.441 10.457 -2.797 1.00 0.00 H new ATOM 0 HG2 GLN A 59 1.381 8.275 -2.352 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.951 9.930 -2.736 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -0.075 8.483 -4.534 1.00 0.00 H new ATOM 0 HE22 GLN A 59 0.890 8.326 -6.006 1.00 0.00 H new ATOM 891 N GLU A 60 6.248 8.686 -3.007 1.00 0.00 N ATOM 892 CA GLU A 60 7.613 9.172 -3.171 1.00 0.00 C ATOM 893 C GLU A 60 7.652 10.389 -4.090 1.00 0.00 C ATOM 894 O GLU A 60 6.768 10.576 -4.927 1.00 0.00 O ATOM 895 CB GLU A 60 8.508 8.065 -3.733 1.00 0.00 C ATOM 896 CG GLU A 60 8.708 6.900 -2.779 1.00 0.00 C ATOM 897 CD GLU A 60 9.923 6.062 -3.129 1.00 0.00 C ATOM 898 OE1 GLU A 60 9.815 5.208 -4.034 1.00 0.00 O ATOM 899 OE2 GLU A 60 10.982 6.260 -2.497 1.00 0.00 O ATOM 0 H GLU A 60 5.971 7.970 -3.678 1.00 0.00 H new ATOM 0 HA GLU A 60 7.986 9.468 -2.190 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.072 7.693 -4.660 1.00 0.00 H new ATOM 0 HB3 GLU A 60 9.480 8.488 -3.985 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.814 7.281 -1.763 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.820 6.268 -2.791 1.00 0.00 H new ATOM 938 N THR A 64 6.410 7.203 -8.049 1.00 0.00 N ATOM 939 CA THR A 64 6.470 5.865 -7.476 1.00 0.00 C ATOM 940 C THR A 64 6.081 5.880 -6.002 1.00 0.00 C ATOM 941 O THR A 64 5.989 6.941 -5.385 1.00 0.00 O ATOM 942 CB THR A 64 7.877 5.256 -7.617 1.00 0.00 C ATOM 943 OG1 THR A 64 8.832 6.060 -6.917 1.00 0.00 O ATOM 944 CG2 THR A 64 8.275 5.147 -9.081 1.00 0.00 C ATOM 0 HA THR A 64 5.759 5.252 -8.031 1.00 0.00 H new ATOM 0 HB THR A 64 7.860 4.255 -7.186 1.00 0.00 H new ATOM 0 HG1 THR A 64 9.023 5.656 -6.045 1.00 0.00 H new ATOM 0 HG21 THR A 64 9.273 4.714 -9.156 1.00 0.00 H new ATOM 0 HG22 THR A 64 7.563 4.510 -9.605 1.00 0.00 H new ATOM 0 HG23 THR A 64 8.275 6.139 -9.533 1.00 0.00 H new ATOM 952 N TRP A 65 5.854 4.697 -5.443 1.00 0.00 N ATOM 953 CA TRP A 65 5.476 4.575 -4.039 1.00 0.00 C ATOM 954 C TRP A 65 5.881 3.214 -3.483 1.00 0.00 C ATOM 955 O TRP A 65 6.174 2.287 -4.237 1.00 0.00 O ATOM 956 CB TRP A 65 3.968 4.778 -3.877 1.00 0.00 C ATOM 957 CG TRP A 65 3.152 3.677 -4.483 1.00 0.00 C ATOM 958 CD1 TRP A 65 2.555 3.680 -5.712 1.00 0.00 C ATOM 959 CD2 TRP A 65 2.841 2.413 -3.887 1.00 0.00 C ATOM 960 NE1 TRP A 65 1.892 2.494 -5.915 1.00 0.00 N ATOM 961 CE2 TRP A 65 2.053 1.699 -4.811 1.00 0.00 C ATOM 962 CE3 TRP A 65 3.153 1.813 -2.664 1.00 0.00 C ATOM 963 CZ2 TRP A 65 1.574 0.419 -4.547 1.00 0.00 C ATOM 964 CZ3 TRP A 65 2.676 0.543 -2.404 1.00 0.00 C ATOM 965 CH2 TRP A 65 1.894 -0.144 -3.342 1.00 0.00 C ATOM 0 H TRP A 65 5.925 3.809 -5.940 1.00 0.00 H new ATOM 0 HA TRP A 65 6.002 5.347 -3.478 1.00 0.00 H new ATOM 0 HB2 TRP A 65 3.731 4.854 -2.816 1.00 0.00 H new ATOM 0 HB3 TRP A 65 3.685 5.725 -4.336 1.00 0.00 H new ATOM 0 HD1 TRP A 65 2.598 4.495 -6.420 1.00 0.00 H new ATOM 0 HE1 TRP A 65 1.365 2.246 -6.752 1.00 0.00 H new ATOM 0 HE3 TRP A 65 3.757 2.333 -1.935 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 0.970 -0.111 -5.269 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 2.910 0.071 -1.461 1.00 0.00 H new ATOM 0 HH2 TRP A 65 1.537 -1.136 -3.109 1.00 0.00 H new ATOM 976 N ARG A 66 5.895 3.102 -2.158 1.00 0.00 N ATOM 977 CA ARG A 66 6.265 1.854 -1.501 1.00 0.00 C ATOM 978 C ARG A 66 5.462 1.656 -0.219 1.00 0.00 C ATOM 979 O ARG A 66 4.798 2.577 0.259 1.00 0.00 O ATOM 980 CB ARG A 66 7.762 1.844 -1.185 1.00 0.00 C ATOM 981 CG ARG A 66 8.631 1.446 -2.367 1.00 0.00 C ATOM 982 CD ARG A 66 10.103 1.706 -2.088 1.00 0.00 C ATOM 983 NE ARG A 66 10.348 3.087 -1.680 1.00 0.00 N ATOM 984 CZ ARG A 66 11.368 3.457 -0.915 1.00 0.00 C ATOM 985 NH1 ARG A 66 12.235 2.555 -0.477 1.00 0.00 N ATOM 986 NH2 ARG A 66 11.524 4.734 -0.586 1.00 0.00 N ATOM 0 H ARG A 66 5.655 3.860 -1.519 1.00 0.00 H new ATOM 0 HA ARG A 66 6.039 1.033 -2.181 1.00 0.00 H new ATOM 0 HB2 ARG A 66 8.059 2.836 -0.844 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.946 1.155 -0.361 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.483 0.389 -2.590 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.323 2.004 -3.251 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.448 1.030 -1.306 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.686 1.483 -2.982 1.00 0.00 H new ATOM 0 HE ARG A 66 9.700 3.807 -2.000 1.00 0.00 H new ATOM 0 HH11 ARG A 66 12.120 1.573 -0.728 1.00 0.00 H new ATOM 0 HH12 ARG A 66 13.017 2.843 0.111 1.00 0.00 H new ATOM 0 HH21 ARG A 66 10.860 5.432 -0.921 1.00 0.00 H new ATOM 0 HH22 ARG A 66 12.308 5.017 0.002 1.00 0.00 H new ATOM 1000 N CYS A 67 5.527 0.449 0.333 1.00 0.00 N ATOM 1001 CA CYS A 67 4.807 0.129 1.559 1.00 0.00 C ATOM 1002 C CYS A 67 5.490 0.755 2.771 1.00 0.00 C ATOM 1003 O CYS A 67 6.612 1.253 2.677 1.00 0.00 O ATOM 1004 CB CYS A 67 4.714 -1.388 1.739 1.00 0.00 C ATOM 1005 SG CYS A 67 6.329 -2.228 1.814 1.00 0.00 S ATOM 0 H CYS A 67 6.071 -0.324 -0.050 1.00 0.00 H new ATOM 0 HA CYS A 67 3.801 0.541 1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 67 4.163 -1.601 2.655 1.00 0.00 H new ATOM 0 HB3 CYS A 67 4.137 -1.806 0.914 1.00 0.00 H new ATOM 0 HG CYS A 67 6.365 -3.179 0.928 1.00 0.00 H new ATOM 1010 N LYS A 68 4.805 0.726 3.910 1.00 0.00 N ATOM 1011 CA LYS A 68 5.345 1.288 5.142 1.00 0.00 C ATOM 1012 C LYS A 68 6.710 0.688 5.463 1.00 0.00 C ATOM 1013 O LYS A 68 7.657 1.407 5.780 1.00 0.00 O ATOM 1014 CB LYS A 68 4.381 1.041 6.305 1.00 0.00 C ATOM 1015 CG LYS A 68 2.950 1.451 6.006 1.00 0.00 C ATOM 1016 CD LYS A 68 2.806 2.962 5.939 1.00 0.00 C ATOM 1017 CE LYS A 68 2.281 3.531 7.248 1.00 0.00 C ATOM 1018 NZ LYS A 68 0.940 2.982 7.594 1.00 0.00 N ATOM 0 H LYS A 68 3.875 0.319 4.005 1.00 0.00 H new ATOM 0 HA LYS A 68 5.465 2.362 4.999 1.00 0.00 H new ATOM 0 HB2 LYS A 68 4.400 -0.018 6.563 1.00 0.00 H new ATOM 0 HB3 LYS A 68 4.732 1.589 7.179 1.00 0.00 H new ATOM 0 HG2 LYS A 68 2.635 1.012 5.059 1.00 0.00 H new ATOM 0 HG3 LYS A 68 2.288 1.055 6.777 1.00 0.00 H new ATOM 0 HD2 LYS A 68 3.772 3.411 5.708 1.00 0.00 H new ATOM 0 HD3 LYS A 68 2.128 3.228 5.128 1.00 0.00 H new ATOM 0 HE2 LYS A 68 2.984 3.305 8.050 1.00 0.00 H new ATOM 0 HE3 LYS A 68 2.221 4.617 7.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 0.465 3.622 8.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 0.367 2.896 6.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 1.051 2.045 8.031 1.00 0.00 H new ATOM 1032 N VAL A 69 6.804 -0.635 5.376 1.00 0.00 N ATOM 1033 CA VAL A 69 8.054 -1.332 5.654 1.00 0.00 C ATOM 1034 C VAL A 69 9.158 -0.881 4.704 1.00 0.00 C ATOM 1035 O VAL A 69 10.303 -0.686 5.114 1.00 0.00 O ATOM 1036 CB VAL A 69 7.884 -2.859 5.538 1.00 0.00 C ATOM 1037 CG1 VAL A 69 9.201 -3.566 5.816 1.00 0.00 C ATOM 1038 CG2 VAL A 69 6.797 -3.347 6.483 1.00 0.00 C ATOM 0 H VAL A 69 6.030 -1.245 5.115 1.00 0.00 H new ATOM 0 HA VAL A 69 8.334 -1.082 6.677 1.00 0.00 H new ATOM 0 HB VAL A 69 7.581 -3.097 4.518 1.00 0.00 H new ATOM 0 HG11 VAL A 69 9.061 -4.643 5.729 1.00 0.00 H new ATOM 0 HG12 VAL A 69 9.949 -3.238 5.094 1.00 0.00 H new ATOM 0 HG13 VAL A 69 9.538 -3.324 6.824 1.00 0.00 H new ATOM 0 HG21 VAL A 69 6.690 -4.428 6.388 1.00 0.00 H new ATOM 0 HG22 VAL A 69 7.068 -3.098 7.509 1.00 0.00 H new ATOM 0 HG23 VAL A 69 5.852 -2.866 6.230 1.00 0.00 H new ATOM 1048 N CYS A 70 8.807 -0.717 3.433 1.00 0.00 N ATOM 1049 CA CYS A 70 9.767 -0.288 2.424 1.00 0.00 C ATOM 1050 C CYS A 70 10.182 1.163 2.649 1.00 0.00 C ATOM 1051 O CYS A 70 11.319 1.442 3.031 1.00 0.00 O ATOM 1052 CB CYS A 70 9.172 -0.449 1.023 1.00 0.00 C ATOM 1053 SG CYS A 70 9.436 -2.094 0.287 1.00 0.00 S ATOM 0 H CYS A 70 7.864 -0.875 3.078 1.00 0.00 H new ATOM 0 HA CYS A 70 10.653 -0.918 2.510 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.101 -0.252 1.070 1.00 0.00 H new ATOM 0 HB3 CYS A 70 9.607 0.305 0.367 1.00 0.00 H new ATOM 0 HG CYS A 70 8.390 -2.837 0.498 1.00 0.00 H new ATOM 1058 N SER A 71 9.253 2.082 2.409 1.00 0.00 N ATOM 1059 CA SER A 71 9.522 3.505 2.582 1.00 0.00 C ATOM 1060 C SER A 71 10.030 3.794 3.991 1.00 0.00 C ATOM 1061 O SER A 71 10.965 4.571 4.179 1.00 0.00 O ATOM 1062 CB SER A 71 8.259 4.322 2.304 1.00 0.00 C ATOM 1063 OG SER A 71 8.580 5.574 1.723 1.00 0.00 O ATOM 0 H SER A 71 8.307 1.867 2.094 1.00 0.00 H new ATOM 0 HA SER A 71 10.295 3.793 1.870 1.00 0.00 H new ATOM 0 HB2 SER A 71 7.602 3.765 1.636 1.00 0.00 H new ATOM 0 HB3 SER A 71 7.711 4.478 3.233 1.00 0.00 H new ATOM 0 HG SER A 71 8.294 5.583 0.786 1.00 0.00 H new