USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=19 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 -143:sc= 0.412 USER MOD Set 1.2: A 48 CYS SG : rot 130:sc= -0.59 USER MOD Set 1.3: A 50 HIS :FLIP no HD1:sc= 0.167 F(o=-2.1,f=1) USER MOD Set 1.4: A 67 CYS SG : rot -52:sc= 0.37 USER MOD Set 1.5: A 70 CYS SG : rot 78:sc= 0.671 USER MOD Set 2.1: A 28 CYS SG : rot 141:sc= 0.236 USER MOD Set 2.2: A 31 CYS SG : rot -56:sc= -1.97 USER MOD Set 2.3: A 53 CYS SG : rot 180:sc= -0.213 USER MOD Set 2.4: A 56 CYS SG : rot 82:sc= -0.886 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN :FLIP amide:sc= -2.11 F(o=-5.8!,f=-2.1) USER MOD Single : A 34 SER OG : rot 42:sc= 0.447 USER MOD Single : A 39 SER OG : rot 180:sc=-0.000752 USER MOD Single : A 41 LYS NZ :NH3+ 158:sc= -0.0701 (180deg=-0.398) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -3.19! C(o=-3.2!,f=-4!) USER MOD Single : A 44 THR OG1 : rot 98:sc= 0.748 USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=-0.0026) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 THR OG1 : rot -38:sc= 0.042 USER MOD Single : A 68 LYS NZ :NH3+ -105:sc= 1.21 (180deg=-0.168) USER MOD Single : A 71 SER OG : rot 104:sc= 0.00596 USER MOD ----------------------------------------------------------------- ATOM 365 N ARG A 26 -7.623 -10.755 -2.435 1.00 0.00 N ATOM 366 CA ARG A 26 -6.927 -9.474 -2.480 1.00 0.00 C ATOM 367 C ARG A 26 -6.951 -8.794 -1.114 1.00 0.00 C ATOM 368 O ARG A 26 -7.894 -8.075 -0.783 1.00 0.00 O ATOM 369 CB ARG A 26 -7.563 -8.560 -3.528 1.00 0.00 C ATOM 370 CG ARG A 26 -7.651 -9.186 -4.910 1.00 0.00 C ATOM 371 CD ARG A 26 -6.270 -9.424 -5.502 1.00 0.00 C ATOM 372 NE ARG A 26 -6.342 -9.978 -6.852 1.00 0.00 N ATOM 373 CZ ARG A 26 -5.330 -10.602 -7.445 1.00 0.00 C ATOM 374 NH1 ARG A 26 -4.175 -10.750 -6.811 1.00 0.00 N ATOM 375 NH2 ARG A 26 -5.472 -11.079 -8.674 1.00 0.00 N ATOM 0 HA ARG A 26 -5.889 -9.662 -2.755 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.565 -8.286 -3.198 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.985 -7.638 -3.592 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.190 -10.131 -4.849 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.224 -8.535 -5.570 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.718 -8.484 -5.525 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.713 -10.106 -4.860 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.217 -9.880 -7.367 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.062 -10.384 -5.866 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.400 -11.230 -7.269 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.359 -10.967 -9.165 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.694 -11.558 -9.128 1.00 0.00 H new ATOM 389 N THR A 27 -5.908 -9.028 -0.323 1.00 0.00 N ATOM 390 CA THR A 27 -5.811 -8.440 1.007 1.00 0.00 C ATOM 391 C THR A 27 -4.458 -7.768 1.213 1.00 0.00 C ATOM 392 O THR A 27 -3.435 -8.245 0.721 1.00 0.00 O ATOM 393 CB THR A 27 -6.018 -9.500 2.106 1.00 0.00 C ATOM 394 OG1 THR A 27 -5.604 -10.786 1.631 1.00 0.00 O ATOM 395 CG2 THR A 27 -7.477 -9.557 2.534 1.00 0.00 C ATOM 0 H THR A 27 -5.119 -9.621 -0.581 1.00 0.00 H new ATOM 0 HA THR A 27 -6.600 -7.692 1.081 1.00 0.00 H new ATOM 0 HB THR A 27 -5.413 -9.220 2.969 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.737 -11.454 2.336 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.599 -10.312 3.310 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.780 -8.585 2.922 1.00 0.00 H new ATOM 0 HG23 THR A 27 -8.098 -9.815 1.676 1.00 0.00 H new ATOM 403 N CYS A 28 -4.460 -6.659 1.945 1.00 0.00 N ATOM 404 CA CYS A 28 -3.232 -5.921 2.217 1.00 0.00 C ATOM 405 C CYS A 28 -2.128 -6.859 2.695 1.00 0.00 C ATOM 406 O CYS A 28 -2.394 -7.984 3.116 1.00 0.00 O ATOM 407 CB CYS A 28 -3.487 -4.837 3.267 1.00 0.00 C ATOM 408 SG CYS A 28 -2.157 -3.598 3.394 1.00 0.00 S ATOM 0 H CYS A 28 -5.298 -6.252 2.360 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.907 -5.450 1.289 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.421 -4.328 3.029 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.621 -5.312 4.239 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.677 -2.420 3.576 1.00 0.00 H new ATOM 413 N ALA A 29 -0.888 -6.386 2.628 1.00 0.00 N ATOM 414 CA ALA A 29 0.257 -7.181 3.056 1.00 0.00 C ATOM 415 C ALA A 29 0.807 -6.679 4.387 1.00 0.00 C ATOM 416 O ALA A 29 1.728 -7.270 4.951 1.00 0.00 O ATOM 417 CB ALA A 29 1.344 -7.157 1.991 1.00 0.00 C ATOM 0 H ALA A 29 -0.650 -5.457 2.282 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.077 -8.209 3.195 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.193 -7.754 2.324 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.952 -7.570 1.062 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.667 -6.129 1.824 1.00 0.00 H new ATOM 423 N ARG A 30 0.237 -5.586 4.883 1.00 0.00 N ATOM 424 CA ARG A 30 0.672 -5.004 6.147 1.00 0.00 C ATOM 425 C ARG A 30 -0.457 -5.026 7.173 1.00 0.00 C ATOM 426 O ARG A 30 -0.224 -5.229 8.365 1.00 0.00 O ATOM 427 CB ARG A 30 1.153 -3.568 5.933 1.00 0.00 C ATOM 428 CG ARG A 30 2.230 -3.438 4.868 1.00 0.00 C ATOM 429 CD ARG A 30 3.602 -3.794 5.418 1.00 0.00 C ATOM 430 NE ARG A 30 3.914 -5.209 5.237 1.00 0.00 N ATOM 431 CZ ARG A 30 4.490 -5.701 4.145 1.00 0.00 C ATOM 432 NH1 ARG A 30 4.814 -4.896 3.143 1.00 0.00 N ATOM 433 NH2 ARG A 30 4.742 -7.000 4.054 1.00 0.00 N ATOM 0 H ARG A 30 -0.527 -5.086 4.429 1.00 0.00 H new ATOM 0 HA ARG A 30 1.498 -5.604 6.529 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.302 -2.947 5.655 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.537 -3.178 6.876 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.993 -4.090 4.028 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.244 -2.418 4.485 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.360 -3.189 4.920 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.643 -3.547 6.479 1.00 0.00 H new ATOM 0 HE ARG A 30 3.677 -5.855 5.990 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.621 -3.897 3.209 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.256 -5.276 2.306 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.494 -7.623 4.823 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.184 -7.376 3.215 1.00 0.00 H new ATOM 447 N CYS A 31 -1.682 -4.815 6.702 1.00 0.00 N ATOM 448 CA CYS A 31 -2.848 -4.809 7.577 1.00 0.00 C ATOM 449 C CYS A 31 -3.822 -5.919 7.193 1.00 0.00 C ATOM 450 O CYS A 31 -4.806 -6.163 7.890 1.00 0.00 O ATOM 451 CB CYS A 31 -3.553 -3.453 7.514 1.00 0.00 C ATOM 452 SG CYS A 31 -4.269 -3.062 5.885 1.00 0.00 S ATOM 0 H CYS A 31 -1.893 -4.646 5.718 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.506 -4.986 8.597 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.346 -3.433 8.262 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.841 -2.673 7.783 1.00 0.00 H new ATOM 0 HG CYS A 31 -3.342 -3.130 4.976 1.00 0.00 H new ATOM 457 N GLN A 32 -3.539 -6.588 6.079 1.00 0.00 N ATOM 458 CA GLN A 32 -4.390 -7.671 5.602 1.00 0.00 C ATOM 459 C GLN A 32 -5.856 -7.251 5.599 1.00 0.00 C ATOM 460 O GLN A 32 -6.738 -8.040 5.934 1.00 0.00 O ATOM 461 CB GLN A 32 -4.206 -8.915 6.474 1.00 0.00 C ATOM 462 CG GLN A 32 -2.782 -9.447 6.481 1.00 0.00 C ATOM 463 CD GLN A 32 -1.904 -8.750 7.502 1.00 0.00 C ATOM 464 OE1 GLN A 32 -1.261 -7.665 7.088 1.00 0.00 O flip ATOM 465 NE2 GLN A 32 -1.804 -9.183 8.651 1.00 0.00 N flip ATOM 0 H GLN A 32 -2.727 -6.399 5.491 1.00 0.00 H new ATOM 0 HA GLN A 32 -4.096 -7.906 4.579 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.502 -8.679 7.496 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -4.876 -9.699 6.121 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.799 -10.516 6.691 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.347 -9.324 5.489 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.316 -10.021 8.927 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.209 -8.704 9.327 1.00 0.00 H new ATOM 474 N GLU A 33 -6.108 -6.002 5.218 1.00 0.00 N ATOM 475 CA GLU A 33 -7.468 -5.477 5.173 1.00 0.00 C ATOM 476 C GLU A 33 -8.178 -5.915 3.896 1.00 0.00 C ATOM 477 O GLU A 33 -7.566 -6.501 3.002 1.00 0.00 O ATOM 478 CB GLU A 33 -7.452 -3.950 5.263 1.00 0.00 C ATOM 479 CG GLU A 33 -7.474 -3.423 6.688 1.00 0.00 C ATOM 480 CD GLU A 33 -7.362 -1.912 6.753 1.00 0.00 C ATOM 481 OE1 GLU A 33 -6.782 -1.320 5.819 1.00 0.00 O ATOM 482 OE2 GLU A 33 -7.853 -1.323 7.738 1.00 0.00 O ATOM 0 H GLU A 33 -5.389 -5.336 4.936 1.00 0.00 H new ATOM 0 HA GLU A 33 -8.014 -5.878 6.027 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -6.561 -3.574 4.760 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -8.313 -3.554 4.725 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -8.399 -3.736 7.173 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.653 -3.869 7.249 1.00 0.00 H new ATOM 489 N SER A 34 -9.473 -5.628 3.818 1.00 0.00 N ATOM 490 CA SER A 34 -10.269 -5.996 2.652 1.00 0.00 C ATOM 491 C SER A 34 -10.117 -4.960 1.542 1.00 0.00 C ATOM 492 O SER A 34 -10.721 -3.888 1.590 1.00 0.00 O ATOM 493 CB SER A 34 -11.743 -6.135 3.038 1.00 0.00 C ATOM 494 OG SER A 34 -12.209 -4.970 3.697 1.00 0.00 O ATOM 0 H SER A 34 -9.994 -5.142 4.548 1.00 0.00 H new ATOM 0 HA SER A 34 -9.906 -6.955 2.282 1.00 0.00 H new ATOM 0 HB2 SER A 34 -12.341 -6.315 2.145 1.00 0.00 H new ATOM 0 HB3 SER A 34 -11.872 -7.001 3.688 1.00 0.00 H new ATOM 0 HG SER A 34 -11.864 -4.175 3.239 1.00 0.00 H new ATOM 500 N LEU A 35 -9.306 -5.289 0.543 1.00 0.00 N ATOM 501 CA LEU A 35 -9.073 -4.388 -0.581 1.00 0.00 C ATOM 502 C LEU A 35 -10.120 -4.596 -1.671 1.00 0.00 C ATOM 503 O LEU A 35 -9.827 -4.475 -2.860 1.00 0.00 O ATOM 504 CB LEU A 35 -7.673 -4.609 -1.155 1.00 0.00 C ATOM 505 CG LEU A 35 -6.515 -4.494 -0.163 1.00 0.00 C ATOM 506 CD1 LEU A 35 -5.319 -5.301 -0.643 1.00 0.00 C ATOM 507 CD2 LEU A 35 -6.130 -3.036 0.040 1.00 0.00 C ATOM 0 H LEU A 35 -8.799 -6.172 0.488 1.00 0.00 H new ATOM 0 HA LEU A 35 -9.152 -3.364 -0.217 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -7.640 -5.600 -1.608 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -7.512 -3.887 -1.956 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.840 -4.900 0.795 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -4.505 -5.207 0.076 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -5.601 -6.350 -0.736 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -4.992 -4.925 -1.613 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -5.304 -2.973 0.749 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -5.824 -2.604 -0.913 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -6.986 -2.485 0.430 1.00 0.00 H new ATOM 519 N GLY A 36 -11.345 -4.907 -1.257 1.00 0.00 N ATOM 520 CA GLY A 36 -12.418 -5.124 -2.210 1.00 0.00 C ATOM 521 C GLY A 36 -12.650 -3.922 -3.104 1.00 0.00 C ATOM 522 O GLY A 36 -12.469 -4.001 -4.320 1.00 0.00 O ATOM 0 H GLY A 36 -11.613 -5.012 -0.279 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -12.183 -5.992 -2.826 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -13.337 -5.355 -1.672 1.00 0.00 H new ATOM 526 N ARG A 37 -13.055 -2.808 -2.503 1.00 0.00 N ATOM 527 CA ARG A 37 -13.315 -1.586 -3.254 1.00 0.00 C ATOM 528 C ARG A 37 -12.051 -1.099 -3.955 1.00 0.00 C ATOM 529 O ARG A 37 -12.083 -0.723 -5.128 1.00 0.00 O ATOM 530 CB ARG A 37 -13.849 -0.495 -2.325 1.00 0.00 C ATOM 531 CG ARG A 37 -15.279 -0.731 -1.866 1.00 0.00 C ATOM 532 CD ARG A 37 -15.696 0.274 -0.803 1.00 0.00 C ATOM 533 NE ARG A 37 -17.087 0.094 -0.395 1.00 0.00 N ATOM 534 CZ ARG A 37 -17.482 -0.820 0.484 1.00 0.00 C ATOM 535 NH1 ARG A 37 -16.596 -1.632 1.045 1.00 0.00 N ATOM 536 NH2 ARG A 37 -18.765 -0.923 0.804 1.00 0.00 N ATOM 0 H ARG A 37 -13.210 -2.727 -1.498 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.067 -1.808 -4.012 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -13.202 -0.426 -1.450 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -13.795 0.465 -2.838 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -15.953 -0.660 -2.720 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -15.373 -1.742 -1.469 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -15.047 0.172 0.067 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -15.559 1.285 -1.186 1.00 0.00 H new ATOM 0 HE ARG A 37 -17.793 0.703 -0.808 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -15.608 -1.555 0.802 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -16.902 -2.333 1.720 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -19.449 -0.300 0.375 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -19.067 -1.625 1.479 1.00 0.00 H new ATOM 550 N LEU A 38 -10.938 -1.107 -3.230 1.00 0.00 N ATOM 551 CA LEU A 38 -9.662 -0.665 -3.781 1.00 0.00 C ATOM 552 C LEU A 38 -9.183 -1.615 -4.874 1.00 0.00 C ATOM 553 O LEU A 38 -9.683 -2.733 -5.002 1.00 0.00 O ATOM 554 CB LEU A 38 -8.611 -0.571 -2.674 1.00 0.00 C ATOM 555 CG LEU A 38 -8.758 0.604 -1.707 1.00 0.00 C ATOM 556 CD1 LEU A 38 -7.935 0.367 -0.450 1.00 0.00 C ATOM 557 CD2 LEU A 38 -8.344 1.905 -2.380 1.00 0.00 C ATOM 0 H LEU A 38 -10.893 -1.415 -2.259 1.00 0.00 H new ATOM 0 HA LEU A 38 -9.806 0.322 -4.221 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -8.636 -1.496 -2.097 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -7.627 -0.512 -3.139 1.00 0.00 H new ATOM 0 HG LEU A 38 -9.807 0.684 -1.421 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -8.052 1.214 0.226 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -8.278 -0.542 0.044 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.884 0.259 -0.718 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -8.455 2.730 -1.676 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -7.303 1.836 -2.696 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -8.977 2.082 -3.250 1.00 0.00 H new ATOM 569 N SER A 39 -8.209 -1.164 -5.658 1.00 0.00 N ATOM 570 CA SER A 39 -7.662 -1.974 -6.741 1.00 0.00 C ATOM 571 C SER A 39 -6.264 -2.476 -6.392 1.00 0.00 C ATOM 572 O SER A 39 -5.351 -1.700 -6.112 1.00 0.00 O ATOM 573 CB SER A 39 -7.617 -1.165 -8.038 1.00 0.00 C ATOM 574 OG SER A 39 -7.085 -1.936 -9.102 1.00 0.00 O ATOM 0 H SER A 39 -7.782 -0.242 -5.564 1.00 0.00 H new ATOM 0 HA SER A 39 -8.314 -2.836 -6.881 1.00 0.00 H new ATOM 0 HB2 SER A 39 -8.621 -0.828 -8.295 1.00 0.00 H new ATOM 0 HB3 SER A 39 -7.009 -0.272 -7.892 1.00 0.00 H new ATOM 0 HG SER A 39 -7.068 -1.397 -9.920 1.00 0.00 H new ATOM 580 N PRO A 40 -6.093 -3.806 -6.409 1.00 0.00 N ATOM 581 CA PRO A 40 -4.809 -4.442 -6.098 1.00 0.00 C ATOM 582 C PRO A 40 -3.762 -4.195 -7.178 1.00 0.00 C ATOM 583 O PRO A 40 -2.620 -3.843 -6.882 1.00 0.00 O ATOM 584 CB PRO A 40 -5.160 -5.931 -6.024 1.00 0.00 C ATOM 585 CG PRO A 40 -6.372 -6.077 -6.878 1.00 0.00 C ATOM 586 CD PRO A 40 -7.138 -4.791 -6.734 1.00 0.00 C ATOM 0 HA PRO A 40 -4.370 -4.047 -5.182 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.341 -6.550 -6.390 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -5.359 -6.240 -4.998 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -6.098 -6.253 -7.918 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -6.974 -6.928 -6.559 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.663 -4.531 -7.653 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -7.888 -4.856 -5.946 1.00 0.00 H new ATOM 594 N LYS A 41 -4.158 -4.380 -8.433 1.00 0.00 N ATOM 595 CA LYS A 41 -3.255 -4.176 -9.559 1.00 0.00 C ATOM 596 C LYS A 41 -2.434 -2.903 -9.374 1.00 0.00 C ATOM 597 O LYS A 41 -1.204 -2.940 -9.370 1.00 0.00 O ATOM 598 CB LYS A 41 -4.046 -4.100 -10.867 1.00 0.00 C ATOM 599 CG LYS A 41 -3.176 -3.884 -12.092 1.00 0.00 C ATOM 600 CD LYS A 41 -3.940 -3.184 -13.203 1.00 0.00 C ATOM 601 CE LYS A 41 -3.319 -3.457 -14.565 1.00 0.00 C ATOM 602 NZ LYS A 41 -3.476 -4.881 -14.971 1.00 0.00 N ATOM 0 H LYS A 41 -5.100 -4.671 -8.696 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.572 -5.025 -9.604 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -4.613 -5.022 -10.993 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -4.769 -3.288 -10.798 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.303 -3.290 -11.819 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.808 -4.845 -12.452 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -4.977 -3.520 -13.201 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.953 -2.110 -13.016 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.784 -2.813 -15.312 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.260 -3.202 -14.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.394 -4.958 -16.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.734 -5.454 -14.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -4.410 -5.226 -14.671 1.00 0.00 H new ATOM 616 N THR A 42 -3.124 -1.777 -9.219 1.00 0.00 N ATOM 617 CA THR A 42 -2.459 -0.493 -9.034 1.00 0.00 C ATOM 618 C THR A 42 -1.878 -0.373 -7.630 1.00 0.00 C ATOM 619 O THR A 42 -0.874 0.306 -7.420 1.00 0.00 O ATOM 620 CB THR A 42 -3.426 0.680 -9.278 1.00 0.00 C ATOM 621 OG1 THR A 42 -2.753 1.924 -9.057 1.00 0.00 O ATOM 622 CG2 THR A 42 -4.637 0.584 -8.363 1.00 0.00 C ATOM 0 H THR A 42 -4.143 -1.728 -9.218 1.00 0.00 H new ATOM 0 HA THR A 42 -1.651 -0.447 -9.764 1.00 0.00 H new ATOM 0 HB THR A 42 -3.767 0.630 -10.312 1.00 0.00 H new ATOM 0 HG1 THR A 42 -3.375 2.665 -9.216 1.00 0.00 H new ATOM 0 HG21 THR A 42 -5.305 1.424 -8.554 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.165 -0.350 -8.554 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.310 0.610 -7.323 1.00 0.00 H new ATOM 630 N ASN A 43 -2.515 -1.038 -6.671 1.00 0.00 N ATOM 631 CA ASN A 43 -2.060 -1.006 -5.286 1.00 0.00 C ATOM 632 C ASN A 43 -0.955 -2.032 -5.053 1.00 0.00 C ATOM 633 O ASN A 43 -0.976 -2.772 -4.069 1.00 0.00 O ATOM 634 CB ASN A 43 -3.229 -1.274 -4.337 1.00 0.00 C ATOM 635 CG ASN A 43 -4.205 -0.115 -4.280 1.00 0.00 C ATOM 636 OD1 ASN A 43 -3.960 0.946 -4.854 1.00 0.00 O ATOM 637 ND2 ASN A 43 -5.320 -0.314 -3.585 1.00 0.00 N ATOM 0 H ASN A 43 -3.348 -1.606 -6.828 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.658 -0.013 -5.084 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.755 -2.173 -4.658 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.844 -1.470 -3.337 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.015 0.429 -3.511 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -5.481 -1.210 -3.125 1.00 0.00 H new ATOM 644 N THR A 44 0.012 -2.070 -5.965 1.00 0.00 N ATOM 645 CA THR A 44 1.125 -3.005 -5.859 1.00 0.00 C ATOM 646 C THR A 44 2.431 -2.274 -5.571 1.00 0.00 C ATOM 647 O THR A 44 2.911 -1.491 -6.391 1.00 0.00 O ATOM 648 CB THR A 44 1.288 -3.833 -7.147 1.00 0.00 C ATOM 649 OG1 THR A 44 0.098 -4.590 -7.396 1.00 0.00 O ATOM 650 CG2 THR A 44 2.479 -4.773 -7.041 1.00 0.00 C ATOM 0 H THR A 44 0.046 -1.464 -6.785 1.00 0.00 H new ATOM 0 HA THR A 44 0.896 -3.676 -5.031 1.00 0.00 H new ATOM 0 HB THR A 44 1.462 -3.145 -7.974 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.457 -4.120 -8.053 1.00 0.00 H new ATOM 0 HG21 THR A 44 2.573 -5.347 -7.963 1.00 0.00 H new ATOM 0 HG22 THR A 44 3.388 -4.193 -6.881 1.00 0.00 H new ATOM 0 HG23 THR A 44 2.331 -5.454 -6.203 1.00 0.00 H new ATOM 658 N CYS A 45 3.004 -2.534 -4.400 1.00 0.00 N ATOM 659 CA CYS A 45 4.256 -1.901 -4.003 1.00 0.00 C ATOM 660 C CYS A 45 5.373 -2.242 -4.984 1.00 0.00 C ATOM 661 O CYS A 45 5.810 -3.390 -5.069 1.00 0.00 O ATOM 662 CB CYS A 45 4.649 -2.342 -2.592 1.00 0.00 C ATOM 663 SG CYS A 45 6.332 -1.848 -2.100 1.00 0.00 S ATOM 0 H CYS A 45 2.621 -3.179 -3.709 1.00 0.00 H new ATOM 0 HA CYS A 45 4.107 -0.821 -4.011 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.937 -1.924 -1.881 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.566 -3.427 -2.526 1.00 0.00 H new ATOM 0 HG CYS A 45 6.869 -2.791 -1.385 1.00 0.00 H new ATOM 668 N ARG A 46 5.831 -1.237 -5.723 1.00 0.00 N ATOM 669 CA ARG A 46 6.897 -1.430 -6.699 1.00 0.00 C ATOM 670 C ARG A 46 8.168 -1.937 -6.024 1.00 0.00 C ATOM 671 O ARG A 46 9.064 -2.465 -6.680 1.00 0.00 O ATOM 672 CB ARG A 46 7.185 -0.121 -7.437 1.00 0.00 C ATOM 673 CG ARG A 46 5.946 0.530 -8.029 1.00 0.00 C ATOM 674 CD ARG A 46 6.285 1.352 -9.263 1.00 0.00 C ATOM 675 NE ARG A 46 5.337 2.443 -9.470 1.00 0.00 N ATOM 676 CZ ARG A 46 4.103 2.267 -9.931 1.00 0.00 C ATOM 677 NH1 ARG A 46 3.671 1.050 -10.229 1.00 0.00 N ATOM 678 NH2 ARG A 46 3.299 3.311 -10.093 1.00 0.00 N ATOM 0 H ARG A 46 5.481 -0.281 -5.665 1.00 0.00 H new ATOM 0 HA ARG A 46 6.565 -2.179 -7.418 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.658 0.578 -6.748 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.901 -0.314 -8.236 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.219 -0.239 -8.291 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.477 1.170 -7.281 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.291 1.760 -9.162 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.290 0.705 -10.140 1.00 0.00 H new ATOM 0 HE ARG A 46 5.638 3.392 -9.249 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.286 0.246 -10.105 1.00 0.00 H new ATOM 0 HH12 ARG A 46 2.723 0.918 -10.583 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.628 4.249 -9.864 1.00 0.00 H new ATOM 0 HH22 ARG A 46 2.352 3.175 -10.447 1.00 0.00 H new ATOM 692 N GLY A 47 8.238 -1.771 -4.706 1.00 0.00 N ATOM 693 CA GLY A 47 9.403 -2.216 -3.964 1.00 0.00 C ATOM 694 C GLY A 47 9.473 -3.726 -3.845 1.00 0.00 C ATOM 695 O GLY A 47 10.394 -4.355 -4.368 1.00 0.00 O ATOM 0 H GLY A 47 7.509 -1.337 -4.140 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.305 -1.851 -4.456 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.384 -1.777 -2.967 1.00 0.00 H new ATOM 699 N CYS A 48 8.499 -4.310 -3.155 1.00 0.00 N ATOM 700 CA CYS A 48 8.455 -5.755 -2.967 1.00 0.00 C ATOM 701 C CYS A 48 7.333 -6.376 -3.794 1.00 0.00 C ATOM 702 O CYS A 48 6.914 -7.505 -3.541 1.00 0.00 O ATOM 703 CB CYS A 48 8.259 -6.092 -1.487 1.00 0.00 C ATOM 704 SG CYS A 48 6.870 -5.213 -0.702 1.00 0.00 S ATOM 0 H CYS A 48 7.729 -3.804 -2.717 1.00 0.00 H new ATOM 0 HA CYS A 48 9.405 -6.170 -3.305 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.098 -7.166 -1.388 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.176 -5.856 -0.947 1.00 0.00 H new ATOM 0 HG CYS A 48 6.116 -6.066 -0.074 1.00 0.00 H new ATOM 709 N ASN A 49 6.853 -5.631 -4.785 1.00 0.00 N ATOM 710 CA ASN A 49 5.781 -6.109 -5.649 1.00 0.00 C ATOM 711 C ASN A 49 4.694 -6.805 -4.835 1.00 0.00 C ATOM 712 O ASN A 49 4.164 -7.839 -5.242 1.00 0.00 O ATOM 713 CB ASN A 49 6.336 -7.068 -6.704 1.00 0.00 C ATOM 714 CG ASN A 49 7.378 -6.413 -7.590 1.00 0.00 C ATOM 715 OD1 ASN A 49 8.553 -6.334 -7.231 1.00 0.00 O ATOM 716 ND2 ASN A 49 6.951 -5.939 -8.754 1.00 0.00 N ATOM 0 H ASN A 49 7.190 -4.695 -5.009 1.00 0.00 H new ATOM 0 HA ASN A 49 5.340 -5.246 -6.148 1.00 0.00 H new ATOM 0 HB2 ASN A 49 6.776 -7.933 -6.209 1.00 0.00 H new ATOM 0 HB3 ASN A 49 5.518 -7.437 -7.322 1.00 0.00 H new ATOM 0 HD21 ASN A 49 7.606 -5.487 -9.392 1.00 0.00 H new ATOM 0 HD22 ASN A 49 5.968 -6.027 -9.010 1.00 0.00 H new ATOM 723 N HIS A 50 4.367 -6.230 -3.682 1.00 0.00 N ATOM 724 CA HIS A 50 3.342 -6.794 -2.810 1.00 0.00 C ATOM 725 C HIS A 50 2.035 -6.016 -2.934 1.00 0.00 C ATOM 726 O HIS A 50 1.962 -5.015 -3.647 1.00 0.00 O ATOM 727 CB HIS A 50 3.818 -6.785 -1.357 1.00 0.00 C ATOM 728 CG HIS A 50 4.603 -8.003 -0.977 1.00 0.00 C ATOM 729 ND1 HIS A 50 5.629 -8.160 -0.108 1.00 0.00 N flip ATOM 730 CD2 HIS A 50 4.363 -9.251 -1.513 1.00 0.00 C flip ATOM 731 CE1 HIS A 50 5.986 -9.485 -0.135 1.00 0.00 C flip ATOM 732 NE2 HIS A 50 5.207 -10.122 -0.990 1.00 0.00 N flip ATOM 0 H HIS A 50 4.796 -5.374 -3.330 1.00 0.00 H new ATOM 0 HA HIS A 50 3.162 -7.824 -3.120 1.00 0.00 H new ATOM 0 HB2 HIS A 50 4.432 -5.900 -1.190 1.00 0.00 H new ATOM 0 HB3 HIS A 50 2.952 -6.701 -0.700 1.00 0.00 H new ATOM 0 HD2 HIS A 50 3.604 -9.480 -2.246 1.00 0.00 H new ATOM 0 HE1 HIS A 50 6.776 -9.934 0.449 1.00 0.00 H new ATOM 0 HE2 HIS A 50 5.250 -11.117 -1.209 1.00 0.00 H new ATOM 740 N LEU A 51 1.006 -6.485 -2.237 1.00 0.00 N ATOM 741 CA LEU A 51 -0.299 -5.834 -2.270 1.00 0.00 C ATOM 742 C LEU A 51 -0.571 -5.093 -0.964 1.00 0.00 C ATOM 743 O LEU A 51 -0.710 -5.708 0.093 1.00 0.00 O ATOM 744 CB LEU A 51 -1.399 -6.866 -2.522 1.00 0.00 C ATOM 745 CG LEU A 51 -2.826 -6.420 -2.199 1.00 0.00 C ATOM 746 CD1 LEU A 51 -3.249 -5.282 -3.116 1.00 0.00 C ATOM 747 CD2 LEU A 51 -3.791 -7.590 -2.319 1.00 0.00 C ATOM 0 H LEU A 51 1.050 -7.313 -1.643 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.296 -5.109 -3.084 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.360 -7.160 -3.571 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.176 -7.756 -1.933 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.850 -6.060 -1.171 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.267 -4.977 -2.872 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.575 -4.436 -2.981 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.209 -5.616 -4.153 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.801 -7.254 -2.086 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.764 -7.981 -3.336 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.500 -8.375 -1.621 1.00 0.00 H new ATOM 759 N VAL A 52 -0.648 -3.769 -1.046 1.00 0.00 N ATOM 760 CA VAL A 52 -0.907 -2.944 0.128 1.00 0.00 C ATOM 761 C VAL A 52 -1.899 -1.831 -0.190 1.00 0.00 C ATOM 762 O VAL A 52 -1.973 -1.355 -1.324 1.00 0.00 O ATOM 763 CB VAL A 52 0.391 -2.319 0.672 1.00 0.00 C ATOM 764 CG1 VAL A 52 1.103 -3.291 1.601 1.00 0.00 C ATOM 765 CG2 VAL A 52 1.301 -1.899 -0.473 1.00 0.00 C ATOM 0 H VAL A 52 -0.535 -3.244 -1.913 1.00 0.00 H new ATOM 0 HA VAL A 52 -1.332 -3.600 0.888 1.00 0.00 H new ATOM 0 HB VAL A 52 0.133 -1.429 1.245 1.00 0.00 H new ATOM 0 HG11 VAL A 52 2.018 -2.832 1.976 1.00 0.00 H new ATOM 0 HG12 VAL A 52 0.451 -3.537 2.439 1.00 0.00 H new ATOM 0 HG13 VAL A 52 1.351 -4.201 1.055 1.00 0.00 H new ATOM 0 HG21 VAL A 52 2.213 -1.459 -0.070 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.554 -2.771 -1.076 1.00 0.00 H new ATOM 0 HG23 VAL A 52 0.788 -1.165 -1.095 1.00 0.00 H new ATOM 775 N CYS A 53 -2.661 -1.419 0.818 1.00 0.00 N ATOM 776 CA CYS A 53 -3.649 -0.361 0.647 1.00 0.00 C ATOM 777 C CYS A 53 -2.971 0.995 0.478 1.00 0.00 C ATOM 778 O CYS A 53 -1.745 1.096 0.511 1.00 0.00 O ATOM 779 CB CYS A 53 -4.599 -0.324 1.846 1.00 0.00 C ATOM 780 SG CYS A 53 -3.784 0.063 3.428 1.00 0.00 S ATOM 0 H CYS A 53 -2.613 -1.802 1.762 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.222 -0.575 -0.255 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.375 0.418 1.658 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.096 -1.290 1.932 1.00 0.00 H new ATOM 0 HG CYS A 53 -4.668 0.073 4.381 1.00 0.00 H new ATOM 785 N ARG A 54 -3.778 2.036 0.298 1.00 0.00 N ATOM 786 CA ARG A 54 -3.257 3.386 0.124 1.00 0.00 C ATOM 787 C ARG A 54 -2.915 4.015 1.471 1.00 0.00 C ATOM 788 O ARG A 54 -2.657 5.216 1.559 1.00 0.00 O ATOM 789 CB ARG A 54 -4.275 4.257 -0.614 1.00 0.00 C ATOM 790 CG ARG A 54 -4.674 3.709 -1.974 1.00 0.00 C ATOM 791 CD ARG A 54 -3.788 4.261 -3.080 1.00 0.00 C ATOM 792 NE ARG A 54 -4.340 5.480 -3.666 1.00 0.00 N ATOM 793 CZ ARG A 54 -5.244 5.483 -4.639 1.00 0.00 C ATOM 794 NH1 ARG A 54 -5.696 4.338 -5.133 1.00 0.00 N ATOM 795 NH2 ARG A 54 -5.699 6.633 -5.121 1.00 0.00 N ATOM 0 H ARG A 54 -4.795 1.970 0.269 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.345 3.323 -0.470 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -5.168 4.359 0.003 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -3.860 5.257 -0.742 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -4.608 2.621 -1.963 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -5.714 3.963 -2.179 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -2.795 4.468 -2.680 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -3.667 3.507 -3.858 1.00 0.00 H new ATOM 0 HE ARG A 54 -4.013 6.378 -3.308 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -5.349 3.452 -4.766 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -6.390 4.344 -5.880 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -5.354 7.516 -4.744 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -6.393 6.634 -5.868 1.00 0.00 H new ATOM 809 N ASP A 55 -2.916 3.197 2.517 1.00 0.00 N ATOM 810 CA ASP A 55 -2.605 3.672 3.861 1.00 0.00 C ATOM 811 C ASP A 55 -1.296 3.070 4.361 1.00 0.00 C ATOM 812 O ASP A 55 -0.629 3.639 5.226 1.00 0.00 O ATOM 813 CB ASP A 55 -3.742 3.325 4.823 1.00 0.00 C ATOM 814 CG ASP A 55 -4.743 4.454 4.967 1.00 0.00 C ATOM 815 OD1 ASP A 55 -4.334 5.563 5.373 1.00 0.00 O ATOM 816 OD2 ASP A 55 -5.936 4.230 4.673 1.00 0.00 O ATOM 0 H ASP A 55 -3.129 2.201 2.461 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.493 4.755 3.820 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -4.255 2.432 4.467 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -3.326 3.085 5.801 1.00 0.00 H new ATOM 821 N CYS A 56 -0.934 1.915 3.813 1.00 0.00 N ATOM 822 CA CYS A 56 0.293 1.233 4.204 1.00 0.00 C ATOM 823 C CYS A 56 1.409 1.502 3.199 1.00 0.00 C ATOM 824 O CYS A 56 2.373 0.742 3.107 1.00 0.00 O ATOM 825 CB CYS A 56 0.050 -0.273 4.322 1.00 0.00 C ATOM 826 SG CYS A 56 -1.078 -0.741 5.673 1.00 0.00 S ATOM 0 H CYS A 56 -1.474 1.431 3.096 1.00 0.00 H new ATOM 0 HA CYS A 56 0.601 1.621 5.175 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -0.357 -0.639 3.380 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.006 -0.774 4.472 1.00 0.00 H new ATOM 0 HG CYS A 56 -2.309 -0.594 5.281 1.00 0.00 H new ATOM 831 N ARG A 57 1.271 2.589 2.447 1.00 0.00 N ATOM 832 CA ARG A 57 2.266 2.959 1.447 1.00 0.00 C ATOM 833 C ARG A 57 2.678 4.420 1.604 1.00 0.00 C ATOM 834 O ARG A 57 2.052 5.174 2.349 1.00 0.00 O ATOM 835 CB ARG A 57 1.718 2.721 0.039 1.00 0.00 C ATOM 836 CG ARG A 57 0.295 3.220 -0.153 1.00 0.00 C ATOM 837 CD ARG A 57 0.207 4.729 0.006 1.00 0.00 C ATOM 838 NE ARG A 57 -0.814 5.313 -0.860 1.00 0.00 N ATOM 839 CZ ARG A 57 -1.241 6.566 -0.751 1.00 0.00 C ATOM 840 NH1 ARG A 57 -0.737 7.363 0.181 1.00 0.00 N ATOM 841 NH2 ARG A 57 -2.173 7.024 -1.577 1.00 0.00 N ATOM 0 H ARG A 57 0.480 3.229 2.511 1.00 0.00 H new ATOM 0 HA ARG A 57 3.146 2.333 1.598 1.00 0.00 H new ATOM 0 HB2 ARG A 57 2.368 3.215 -0.683 1.00 0.00 H new ATOM 0 HB3 ARG A 57 1.752 1.654 -0.180 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -0.061 2.936 -1.144 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -0.361 2.738 0.571 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -0.017 4.971 1.045 1.00 0.00 H new ATOM 0 HD3 ARG A 57 1.175 5.175 -0.224 1.00 0.00 H new ATOM 0 HE ARG A 57 -1.221 4.726 -1.588 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -0.019 7.014 0.817 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -1.067 8.325 0.262 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -2.562 6.414 -2.296 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -2.501 7.986 -1.493 1.00 0.00 H new ATOM 855 N ILE A 58 3.734 4.810 0.899 1.00 0.00 N ATOM 856 CA ILE A 58 4.228 6.180 0.960 1.00 0.00 C ATOM 857 C ILE A 58 4.384 6.771 -0.437 1.00 0.00 C ATOM 858 O ILE A 58 5.052 6.193 -1.294 1.00 0.00 O ATOM 859 CB ILE A 58 5.581 6.258 1.692 1.00 0.00 C ATOM 860 CG1 ILE A 58 5.409 5.887 3.167 1.00 0.00 C ATOM 861 CG2 ILE A 58 6.176 7.652 1.558 1.00 0.00 C ATOM 862 CD1 ILE A 58 5.499 4.399 3.429 1.00 0.00 C ATOM 0 H ILE A 58 4.264 4.197 0.279 1.00 0.00 H new ATOM 0 HA ILE A 58 3.489 6.757 1.516 1.00 0.00 H new ATOM 0 HB ILE A 58 6.267 5.545 1.234 1.00 0.00 H new ATOM 0 HG12 ILE A 58 6.172 6.398 3.754 1.00 0.00 H new ATOM 0 HG13 ILE A 58 4.442 6.252 3.515 1.00 0.00 H new ATOM 0 HG21 ILE A 58 7.132 7.691 2.080 1.00 0.00 H new ATOM 0 HG22 ILE A 58 6.329 7.883 0.504 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.494 8.382 1.994 1.00 0.00 H new ATOM 0 HD11 ILE A 58 5.368 4.209 4.494 1.00 0.00 H new ATOM 0 HD12 ILE A 58 4.718 3.883 2.870 1.00 0.00 H new ATOM 0 HD13 ILE A 58 6.475 4.032 3.112 1.00 0.00 H new ATOM 874 N GLN A 59 3.765 7.926 -0.658 1.00 0.00 N ATOM 875 CA GLN A 59 3.836 8.596 -1.951 1.00 0.00 C ATOM 876 C GLN A 59 5.165 9.327 -2.112 1.00 0.00 C ATOM 877 O GLN A 59 5.366 10.400 -1.544 1.00 0.00 O ATOM 878 CB GLN A 59 2.677 9.582 -2.103 1.00 0.00 C ATOM 879 CG GLN A 59 1.341 8.911 -2.383 1.00 0.00 C ATOM 880 CD GLN A 59 0.393 9.801 -3.163 1.00 0.00 C ATOM 881 OE1 GLN A 59 -0.031 10.850 -2.678 1.00 0.00 O ATOM 882 NE2 GLN A 59 0.056 9.386 -4.378 1.00 0.00 N ATOM 0 H GLN A 59 3.209 8.417 0.042 1.00 0.00 H new ATOM 0 HA GLN A 59 3.762 7.837 -2.730 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.593 10.175 -1.192 1.00 0.00 H new ATOM 0 HB3 GLN A 59 2.904 10.274 -2.914 1.00 0.00 H new ATOM 0 HG2 GLN A 59 1.511 7.990 -2.941 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.875 8.630 -1.439 1.00 0.00 H new ATOM 0 HE21 GLN A 59 0.432 8.509 -4.740 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -0.579 9.944 -4.950 1.00 0.00 H new ATOM 891 N GLU A 60 6.068 8.739 -2.890 1.00 0.00 N ATOM 892 CA GLU A 60 7.378 9.335 -3.125 1.00 0.00 C ATOM 893 C GLU A 60 7.283 10.480 -4.129 1.00 0.00 C ATOM 894 O GLU A 60 6.404 10.492 -4.991 1.00 0.00 O ATOM 895 CB GLU A 60 8.361 8.277 -3.632 1.00 0.00 C ATOM 896 CG GLU A 60 8.636 7.171 -2.627 1.00 0.00 C ATOM 897 CD GLU A 60 9.763 7.516 -1.673 1.00 0.00 C ATOM 898 OE1 GLU A 60 10.916 7.638 -2.135 1.00 0.00 O ATOM 899 OE2 GLU A 60 9.490 7.664 -0.463 1.00 0.00 O ATOM 0 H GLU A 60 5.917 7.851 -3.368 1.00 0.00 H new ATOM 0 HA GLU A 60 7.742 9.735 -2.178 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.966 7.835 -4.547 1.00 0.00 H new ATOM 0 HB3 GLU A 60 9.302 8.762 -3.892 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.730 6.971 -2.055 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.885 6.254 -3.161 1.00 0.00 H new ATOM 938 N THR A 64 6.192 7.166 -7.976 1.00 0.00 N ATOM 939 CA THR A 64 6.388 5.848 -7.387 1.00 0.00 C ATOM 940 C THR A 64 6.025 5.847 -5.907 1.00 0.00 C ATOM 941 O THR A 64 6.005 6.896 -5.263 1.00 0.00 O ATOM 942 CB THR A 64 7.844 5.372 -7.547 1.00 0.00 C ATOM 943 OG1 THR A 64 8.731 6.274 -6.877 1.00 0.00 O ATOM 944 CG2 THR A 64 8.224 5.277 -9.017 1.00 0.00 C ATOM 0 HA THR A 64 5.729 5.163 -7.920 1.00 0.00 H new ATOM 0 HB THR A 64 7.930 4.381 -7.101 1.00 0.00 H new ATOM 0 HG1 THR A 64 8.412 7.193 -6.993 1.00 0.00 H new ATOM 0 HG21 THR A 64 9.257 4.939 -9.105 1.00 0.00 H new ATOM 0 HG22 THR A 64 7.566 4.567 -9.518 1.00 0.00 H new ATOM 0 HG23 THR A 64 8.122 6.257 -9.483 1.00 0.00 H new ATOM 952 N TRP A 65 5.740 4.665 -5.373 1.00 0.00 N ATOM 953 CA TRP A 65 5.378 4.529 -3.967 1.00 0.00 C ATOM 954 C TRP A 65 5.711 3.133 -3.451 1.00 0.00 C ATOM 955 O TRP A 65 5.758 2.172 -4.220 1.00 0.00 O ATOM 956 CB TRP A 65 3.888 4.815 -3.772 1.00 0.00 C ATOM 957 CG TRP A 65 2.999 3.758 -4.353 1.00 0.00 C ATOM 958 CD1 TRP A 65 2.303 3.827 -5.526 1.00 0.00 C ATOM 959 CD2 TRP A 65 2.710 2.475 -3.787 1.00 0.00 C ATOM 960 NE1 TRP A 65 1.598 2.665 -5.723 1.00 0.00 N ATOM 961 CE2 TRP A 65 1.831 1.819 -4.671 1.00 0.00 C ATOM 962 CE3 TRP A 65 3.109 1.817 -2.621 1.00 0.00 C ATOM 963 CZ2 TRP A 65 1.346 0.538 -4.423 1.00 0.00 C ATOM 964 CZ3 TRP A 65 2.626 0.545 -2.376 1.00 0.00 C ATOM 965 CH2 TRP A 65 1.753 -0.084 -3.274 1.00 0.00 C ATOM 0 H TRP A 65 5.753 3.787 -5.892 1.00 0.00 H new ATOM 0 HA TRP A 65 5.958 5.255 -3.397 1.00 0.00 H new ATOM 0 HB2 TRP A 65 3.680 4.909 -2.706 1.00 0.00 H new ATOM 0 HB3 TRP A 65 3.647 5.774 -4.230 1.00 0.00 H new ATOM 0 HD1 TRP A 65 2.306 4.671 -6.200 1.00 0.00 H new ATOM 0 HE1 TRP A 65 0.998 2.464 -6.523 1.00 0.00 H new ATOM 0 HE3 TRP A 65 3.782 2.293 -1.924 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 0.672 0.052 -5.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 2.927 0.027 -1.477 1.00 0.00 H new ATOM 0 HH2 TRP A 65 1.394 -1.079 -3.055 1.00 0.00 H new ATOM 976 N ARG A 66 5.942 3.027 -2.147 1.00 0.00 N ATOM 977 CA ARG A 66 6.272 1.748 -1.530 1.00 0.00 C ATOM 978 C ARG A 66 5.535 1.578 -0.204 1.00 0.00 C ATOM 979 O ARG A 66 4.960 2.529 0.325 1.00 0.00 O ATOM 980 CB ARG A 66 7.781 1.641 -1.305 1.00 0.00 C ATOM 981 CG ARG A 66 8.527 1.010 -2.469 1.00 0.00 C ATOM 982 CD ARG A 66 10.033 1.143 -2.303 1.00 0.00 C ATOM 983 NE ARG A 66 10.732 1.083 -3.584 1.00 0.00 N ATOM 984 CZ ARG A 66 11.945 1.586 -3.783 1.00 0.00 C ATOM 985 NH1 ARG A 66 12.590 2.183 -2.790 1.00 0.00 N ATOM 986 NH2 ARG A 66 12.516 1.493 -4.978 1.00 0.00 N ATOM 0 H ARG A 66 5.907 3.812 -1.497 1.00 0.00 H new ATOM 0 HA ARG A 66 5.955 0.954 -2.206 1.00 0.00 H new ATOM 0 HB2 ARG A 66 8.184 2.637 -1.123 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.965 1.054 -0.405 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.260 -0.044 -2.545 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.219 1.485 -3.400 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.261 2.088 -1.809 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.398 0.347 -1.653 1.00 0.00 H new ATOM 0 HE ARG A 66 10.263 0.630 -4.368 1.00 0.00 H new ATOM 0 HH11 ARG A 66 12.155 2.257 -1.871 1.00 0.00 H new ATOM 0 HH12 ARG A 66 13.521 2.568 -2.946 1.00 0.00 H new ATOM 0 HH21 ARG A 66 12.023 1.035 -5.745 1.00 0.00 H new ATOM 0 HH22 ARG A 66 13.448 1.880 -5.130 1.00 0.00 H new ATOM 1000 N CYS A 67 5.557 0.360 0.326 1.00 0.00 N ATOM 1001 CA CYS A 67 4.891 0.063 1.589 1.00 0.00 C ATOM 1002 C CYS A 67 5.642 0.689 2.760 1.00 0.00 C ATOM 1003 O CYS A 67 6.831 0.994 2.658 1.00 0.00 O ATOM 1004 CB CYS A 67 4.782 -1.450 1.789 1.00 0.00 C ATOM 1005 SG CYS A 67 6.386 -2.313 1.823 1.00 0.00 S ATOM 0 H CYS A 67 6.029 -0.438 -0.099 1.00 0.00 H new ATOM 0 HA CYS A 67 3.889 0.491 1.552 1.00 0.00 H new ATOM 0 HB2 CYS A 67 4.257 -1.645 2.724 1.00 0.00 H new ATOM 0 HB3 CYS A 67 4.173 -1.869 0.988 1.00 0.00 H new ATOM 0 HG CYS A 67 7.076 -1.987 0.771 1.00 0.00 H new ATOM 1010 N LYS A 68 4.941 0.878 3.872 1.00 0.00 N ATOM 1011 CA LYS A 68 5.540 1.466 5.065 1.00 0.00 C ATOM 1012 C LYS A 68 6.844 0.760 5.423 1.00 0.00 C ATOM 1013 O LYS A 68 7.817 1.399 5.824 1.00 0.00 O ATOM 1014 CB LYS A 68 4.565 1.388 6.242 1.00 0.00 C ATOM 1015 CG LYS A 68 3.149 1.807 5.887 1.00 0.00 C ATOM 1016 CD LYS A 68 2.425 2.398 7.085 1.00 0.00 C ATOM 1017 CE LYS A 68 2.619 3.905 7.165 1.00 0.00 C ATOM 1018 NZ LYS A 68 1.620 4.637 6.338 1.00 0.00 N ATOM 0 H LYS A 68 3.956 0.632 3.973 1.00 0.00 H new ATOM 0 HA LYS A 68 5.760 2.512 4.853 1.00 0.00 H new ATOM 0 HB2 LYS A 68 4.548 0.367 6.622 1.00 0.00 H new ATOM 0 HB3 LYS A 68 4.931 2.022 7.049 1.00 0.00 H new ATOM 0 HG2 LYS A 68 3.177 2.539 5.080 1.00 0.00 H new ATOM 0 HG3 LYS A 68 2.596 0.944 5.516 1.00 0.00 H new ATOM 0 HD2 LYS A 68 1.361 2.170 7.018 1.00 0.00 H new ATOM 0 HD3 LYS A 68 2.793 1.933 8.000 1.00 0.00 H new ATOM 0 HE2 LYS A 68 2.537 4.227 8.203 1.00 0.00 H new ATOM 0 HE3 LYS A 68 3.624 4.160 6.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 2.078 4.992 5.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 0.845 3.994 6.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 1.239 5.437 6.882 1.00 0.00 H new ATOM 1032 N VAL A 69 6.856 -0.561 5.276 1.00 0.00 N ATOM 1033 CA VAL A 69 8.041 -1.353 5.582 1.00 0.00 C ATOM 1034 C VAL A 69 9.182 -1.028 4.624 1.00 0.00 C ATOM 1035 O VAL A 69 10.350 -1.015 5.013 1.00 0.00 O ATOM 1036 CB VAL A 69 7.741 -2.862 5.512 1.00 0.00 C ATOM 1037 CG1 VAL A 69 8.986 -3.670 5.845 1.00 0.00 C ATOM 1038 CG2 VAL A 69 6.596 -3.221 6.447 1.00 0.00 C ATOM 0 H VAL A 69 6.058 -1.105 4.947 1.00 0.00 H new ATOM 0 HA VAL A 69 8.339 -1.096 6.598 1.00 0.00 H new ATOM 0 HB VAL A 69 7.439 -3.108 4.494 1.00 0.00 H new ATOM 0 HG11 VAL A 69 8.755 -4.734 5.790 1.00 0.00 H new ATOM 0 HG12 VAL A 69 9.775 -3.433 5.131 1.00 0.00 H new ATOM 0 HG13 VAL A 69 9.322 -3.423 6.852 1.00 0.00 H new ATOM 0 HG21 VAL A 69 6.397 -4.291 6.385 1.00 0.00 H new ATOM 0 HG22 VAL A 69 6.867 -2.961 7.470 1.00 0.00 H new ATOM 0 HG23 VAL A 69 5.702 -2.669 6.157 1.00 0.00 H new ATOM 1048 N CYS A 70 8.836 -0.765 3.368 1.00 0.00 N ATOM 1049 CA CYS A 70 9.830 -0.439 2.352 1.00 0.00 C ATOM 1050 C CYS A 70 10.313 1.000 2.506 1.00 0.00 C ATOM 1051 O CYS A 70 11.467 1.244 2.857 1.00 0.00 O ATOM 1052 CB CYS A 70 9.247 -0.647 0.953 1.00 0.00 C ATOM 1053 SG CYS A 70 9.409 -2.349 0.324 1.00 0.00 S ATOM 0 H CYS A 70 7.874 -0.771 3.029 1.00 0.00 H new ATOM 0 HA CYS A 70 10.682 -1.106 2.485 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.191 -0.375 0.967 1.00 0.00 H new ATOM 0 HB3 CYS A 70 9.742 0.033 0.260 1.00 0.00 H new ATOM 0 HG CYS A 70 8.503 -3.103 0.873 1.00 0.00 H new ATOM 1058 N SER A 71 9.421 1.949 2.240 1.00 0.00 N ATOM 1059 CA SER A 71 9.757 3.364 2.345 1.00 0.00 C ATOM 1060 C SER A 71 10.193 3.715 3.765 1.00 0.00 C ATOM 1061 O SER A 71 11.116 4.504 3.965 1.00 0.00 O ATOM 1062 CB SER A 71 8.559 4.226 1.941 1.00 0.00 C ATOM 1063 OG SER A 71 8.882 5.605 1.991 1.00 0.00 O ATOM 0 H SER A 71 8.461 1.764 1.950 1.00 0.00 H new ATOM 0 HA SER A 71 10.587 3.566 1.667 1.00 0.00 H new ATOM 0 HB2 SER A 71 8.240 3.961 0.933 1.00 0.00 H new ATOM 0 HB3 SER A 71 7.720 4.022 2.606 1.00 0.00 H new ATOM 0 HG SER A 71 9.009 5.944 1.080 1.00 0.00 H new