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 -147:sc= 0.0631 USER MOD Set 1.2: A 48 CYS SG : rot 180:sc= -0.714 USER MOD Set 1.3: A 50 HIS :FLIP no HE2:sc= -0.403 F(o=-2.2,f=-0.26) USER MOD Set 1.4: A 67 CYS SG : rot -126:sc= 0.674 USER MOD Set 1.5: A 70 CYS SG : rot 94:sc= 0.122 USER MOD Set 2.1: A 28 CYS SG : rot 151:sc= -1.73! USER MOD Set 2.2: A 31 CYS SG : rot -59:sc= -2.84 USER MOD Set 2.3: A 53 CYS SG : rot 180:sc= -0.13 USER MOD Set 2.4: A 56 CYS SG : rot 82:sc= -0.737 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.515 X(o=-0.52,f=-0.57) 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+ -165:sc= -0.0556 (180deg=-0.371) USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.492 USER MOD Single : A 43 ASN : amide:sc= -2.31 X(o=-2.3,f=-2.4!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc=-0.00486 X(o=-0.0049,f=0) USER MOD Single : A 59 GLN : amide:sc= -1.11 K(o=-1.1,f=-2.9!) USER MOD Single : A 64 THR OG1 : rot 180:sc= -0.182 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 SER OG : rot 150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 365 N ARG A 26 -7.709 -10.804 -2.233 1.00 0.00 N ATOM 366 CA ARG A 26 -6.890 -9.602 -2.334 1.00 0.00 C ATOM 367 C ARG A 26 -6.868 -8.846 -1.009 1.00 0.00 C ATOM 368 O ARG A 26 -7.773 -8.066 -0.710 1.00 0.00 O ATOM 369 CB ARG A 26 -7.419 -8.691 -3.444 1.00 0.00 C ATOM 370 CG ARG A 26 -7.566 -9.389 -4.786 1.00 0.00 C ATOM 371 CD ARG A 26 -6.211 -9.677 -5.415 1.00 0.00 C ATOM 372 NE ARG A 26 -6.325 -9.997 -6.836 1.00 0.00 N ATOM 373 CZ ARG A 26 -5.403 -10.673 -7.513 1.00 0.00 C ATOM 374 NH1 ARG A 26 -4.306 -11.098 -6.902 1.00 0.00 N ATOM 375 NH2 ARG A 26 -5.578 -10.925 -8.804 1.00 0.00 N ATOM 0 HA ARG A 26 -5.872 -9.906 -2.576 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.388 -8.291 -3.144 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.745 -7.842 -3.558 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.113 -10.323 -4.654 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.156 -8.766 -5.459 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.561 -8.811 -5.289 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.738 -10.509 -4.893 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.158 -9.684 -7.335 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.168 -10.906 -5.910 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.600 -11.617 -7.424 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.421 -10.600 -9.277 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.870 -11.444 -9.323 1.00 0.00 H new ATOM 389 N THR A 27 -5.827 -9.081 -0.216 1.00 0.00 N ATOM 390 CA THR A 27 -5.687 -8.425 1.077 1.00 0.00 C ATOM 391 C THR A 27 -4.350 -7.699 1.184 1.00 0.00 C ATOM 392 O THR A 27 -3.419 -7.978 0.428 1.00 0.00 O ATOM 393 CB THR A 27 -5.803 -9.434 2.235 1.00 0.00 C ATOM 394 OG1 THR A 27 -5.189 -10.674 1.868 1.00 0.00 O ATOM 395 CG2 THR A 27 -7.260 -9.673 2.600 1.00 0.00 C ATOM 0 H THR A 27 -5.068 -9.722 -0.448 1.00 0.00 H new ATOM 0 HA THR A 27 -6.498 -7.701 1.153 1.00 0.00 H new ATOM 0 HB THR A 27 -5.291 -9.018 3.103 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.266 -11.309 2.610 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.317 -10.389 3.420 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.717 -8.732 2.907 1.00 0.00 H new ATOM 0 HG23 THR A 27 -7.792 -10.069 1.735 1.00 0.00 H new ATOM 403 N CYS A 28 -4.262 -6.767 2.126 1.00 0.00 N ATOM 404 CA CYS A 28 -3.039 -6.000 2.333 1.00 0.00 C ATOM 405 C CYS A 28 -1.915 -6.897 2.842 1.00 0.00 C ATOM 406 O CYS A 28 -2.164 -7.938 3.449 1.00 0.00 O ATOM 407 CB CYS A 28 -3.287 -4.861 3.323 1.00 0.00 C ATOM 408 SG CYS A 28 -1.898 -3.693 3.477 1.00 0.00 S ATOM 0 H CYS A 28 -5.024 -6.524 2.759 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.737 -5.578 1.374 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.176 -4.312 3.013 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.500 -5.286 4.304 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.353 -2.517 3.794 1.00 0.00 H new ATOM 413 N ALA A 29 -0.676 -6.484 2.591 1.00 0.00 N ATOM 414 CA ALA A 29 0.486 -7.248 3.026 1.00 0.00 C ATOM 415 C ALA A 29 1.074 -6.669 4.309 1.00 0.00 C ATOM 416 O ALA A 29 2.151 -7.075 4.747 1.00 0.00 O ATOM 417 CB ALA A 29 1.539 -7.278 1.928 1.00 0.00 C ATOM 0 H ALA A 29 -0.452 -5.625 2.089 1.00 0.00 H new ATOM 0 HA ALA A 29 0.163 -8.268 3.233 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.402 -7.852 2.267 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.121 -7.744 1.036 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.850 -6.260 1.694 1.00 0.00 H new ATOM 423 N ARG A 30 0.361 -5.720 4.906 1.00 0.00 N ATOM 424 CA ARG A 30 0.814 -5.085 6.138 1.00 0.00 C ATOM 425 C ARG A 30 -0.277 -5.127 7.204 1.00 0.00 C ATOM 426 O ARG A 30 0.008 -5.270 8.393 1.00 0.00 O ATOM 427 CB ARG A 30 1.223 -3.635 5.869 1.00 0.00 C ATOM 428 CG ARG A 30 2.242 -3.488 4.751 1.00 0.00 C ATOM 429 CD ARG A 30 3.664 -3.625 5.272 1.00 0.00 C ATOM 430 NE ARG A 30 3.975 -2.620 6.285 1.00 0.00 N ATOM 431 CZ ARG A 30 3.834 -2.825 7.590 1.00 0.00 C ATOM 432 NH1 ARG A 30 3.390 -3.991 8.037 1.00 0.00 N ATOM 433 NH2 ARG A 30 4.138 -1.861 8.450 1.00 0.00 N ATOM 0 H ARG A 30 -0.533 -5.374 4.557 1.00 0.00 H new ATOM 0 HA ARG A 30 1.679 -5.637 6.505 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.334 -3.056 5.618 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.634 -3.207 6.783 1.00 0.00 H new ATOM 0 HG2 ARG A 30 2.058 -4.245 3.988 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.121 -2.516 4.272 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.801 -4.620 5.695 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.365 -3.532 4.442 1.00 0.00 H new ATOM 0 HE ARG A 30 4.319 -1.712 5.974 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.156 -4.734 7.379 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.283 -4.146 9.040 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.480 -0.963 8.109 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.030 -2.019 9.452 1.00 0.00 H new ATOM 447 N CYS A 31 -1.526 -5.001 6.770 1.00 0.00 N ATOM 448 CA CYS A 31 -2.660 -5.023 7.686 1.00 0.00 C ATOM 449 C CYS A 31 -3.634 -6.140 7.319 1.00 0.00 C ATOM 450 O CYS A 31 -4.561 -6.440 8.071 1.00 0.00 O ATOM 451 CB CYS A 31 -3.383 -3.675 7.669 1.00 0.00 C ATOM 452 SG CYS A 31 -4.181 -3.279 6.080 1.00 0.00 S ATOM 0 H CYS A 31 -1.779 -4.882 5.789 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.280 -5.211 8.690 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.139 -3.670 8.454 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.668 -2.888 7.910 1.00 0.00 H new ATOM 0 HG CYS A 31 -3.287 -3.268 5.136 1.00 0.00 H new ATOM 457 N GLN A 32 -3.415 -6.750 6.158 1.00 0.00 N ATOM 458 CA GLN A 32 -4.274 -7.833 5.692 1.00 0.00 C ATOM 459 C GLN A 32 -5.736 -7.400 5.677 1.00 0.00 C ATOM 460 O GLN A 32 -6.622 -8.164 6.057 1.00 0.00 O ATOM 461 CB GLN A 32 -4.103 -9.066 6.581 1.00 0.00 C ATOM 462 CG GLN A 32 -2.740 -9.726 6.450 1.00 0.00 C ATOM 463 CD GLN A 32 -1.657 -8.981 7.205 1.00 0.00 C ATOM 464 OE1 GLN A 32 -1.769 -8.751 8.409 1.00 0.00 O ATOM 465 NE2 GLN A 32 -0.599 -8.600 6.499 1.00 0.00 N ATOM 0 H GLN A 32 -2.652 -6.513 5.524 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.979 -8.085 4.673 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.260 -8.779 7.621 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -4.875 -9.794 6.331 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.799 -10.749 6.821 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.468 -9.785 5.396 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.548 -8.812 5.503 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.162 -8.096 6.953 1.00 0.00 H new ATOM 474 N GLU A 33 -5.980 -6.170 5.234 1.00 0.00 N ATOM 475 CA GLU A 33 -7.335 -5.637 5.171 1.00 0.00 C ATOM 476 C GLU A 33 -8.042 -6.096 3.899 1.00 0.00 C ATOM 477 O GLU A 33 -7.450 -6.767 3.055 1.00 0.00 O ATOM 478 CB GLU A 33 -7.309 -4.108 5.230 1.00 0.00 C ATOM 479 CG GLU A 33 -7.330 -3.552 6.644 1.00 0.00 C ATOM 480 CD GLU A 33 -7.271 -2.037 6.676 1.00 0.00 C ATOM 481 OE1 GLU A 33 -7.893 -1.400 5.800 1.00 0.00 O ATOM 482 OE2 GLU A 33 -6.604 -1.489 7.578 1.00 0.00 O ATOM 0 H GLU A 33 -5.257 -5.525 4.914 1.00 0.00 H new ATOM 0 HA GLU A 33 -7.887 -6.017 6.030 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -6.415 -3.749 4.721 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -8.167 -3.717 4.682 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -8.236 -3.887 7.149 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.486 -3.957 7.202 1.00 0.00 H new ATOM 489 N SER A 34 -9.313 -5.729 3.770 1.00 0.00 N ATOM 490 CA SER A 34 -10.103 -6.106 2.604 1.00 0.00 C ATOM 491 C SER A 34 -9.999 -5.046 1.511 1.00 0.00 C ATOM 492 O SER A 34 -10.684 -4.023 1.555 1.00 0.00 O ATOM 493 CB SER A 34 -11.568 -6.307 2.997 1.00 0.00 C ATOM 494 OG SER A 34 -12.368 -6.581 1.860 1.00 0.00 O ATOM 0 H SER A 34 -9.818 -5.171 4.459 1.00 0.00 H new ATOM 0 HA SER A 34 -9.706 -7.044 2.215 1.00 0.00 H new ATOM 0 HB2 SER A 34 -11.647 -7.129 3.708 1.00 0.00 H new ATOM 0 HB3 SER A 34 -11.939 -5.414 3.500 1.00 0.00 H new ATOM 0 HG SER A 34 -13.299 -6.707 2.138 1.00 0.00 H new ATOM 500 N LEU A 35 -9.138 -5.298 0.532 1.00 0.00 N ATOM 501 CA LEU A 35 -8.943 -4.367 -0.574 1.00 0.00 C ATOM 502 C LEU A 35 -10.058 -4.506 -1.606 1.00 0.00 C ATOM 503 O LEU A 35 -9.804 -4.526 -2.810 1.00 0.00 O ATOM 504 CB LEU A 35 -7.586 -4.608 -1.236 1.00 0.00 C ATOM 505 CG LEU A 35 -6.373 -4.591 -0.306 1.00 0.00 C ATOM 506 CD1 LEU A 35 -5.278 -5.502 -0.840 1.00 0.00 C ATOM 507 CD2 LEU A 35 -5.851 -3.172 -0.134 1.00 0.00 C ATOM 0 H LEU A 35 -8.563 -6.139 0.481 1.00 0.00 H new ATOM 0 HA LEU A 35 -8.969 -3.354 -0.173 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -7.617 -5.573 -1.742 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -7.440 -3.850 -2.005 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.684 -4.963 0.670 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -4.423 -5.477 -0.165 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -5.655 -6.522 -0.910 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -4.970 -5.160 -1.828 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -4.988 -3.180 0.531 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -5.558 -2.772 -1.105 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -6.634 -2.546 0.295 1.00 0.00 H new ATOM 519 N GLY A 36 -11.294 -4.599 -1.126 1.00 0.00 N ATOM 520 CA GLY A 36 -12.429 -4.733 -2.021 1.00 0.00 C ATOM 521 C GLY A 36 -12.567 -3.554 -2.963 1.00 0.00 C ATOM 522 O GLY A 36 -11.977 -3.542 -4.044 1.00 0.00 O ATOM 0 H GLY A 36 -11.530 -4.584 -0.134 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -12.323 -5.648 -2.603 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -13.341 -4.833 -1.433 1.00 0.00 H new ATOM 526 N ARG A 37 -13.349 -2.560 -2.554 1.00 0.00 N ATOM 527 CA ARG A 37 -13.565 -1.372 -3.371 1.00 0.00 C ATOM 528 C ARG A 37 -12.285 -0.973 -4.100 1.00 0.00 C ATOM 529 O ARG A 37 -12.302 -0.696 -5.300 1.00 0.00 O ATOM 530 CB ARG A 37 -14.052 -0.211 -2.502 1.00 0.00 C ATOM 531 CG ARG A 37 -14.740 0.892 -3.289 1.00 0.00 C ATOM 532 CD ARG A 37 -16.232 0.631 -3.425 1.00 0.00 C ATOM 533 NE ARG A 37 -16.521 -0.371 -4.448 1.00 0.00 N ATOM 534 CZ ARG A 37 -16.498 -0.118 -5.752 1.00 0.00 C ATOM 535 NH1 ARG A 37 -16.201 1.098 -6.190 1.00 0.00 N ATOM 536 NH2 ARG A 37 -16.773 -1.083 -6.620 1.00 0.00 N ATOM 0 H ARG A 37 -13.843 -2.554 -1.662 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.328 -1.606 -4.113 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -14.743 -0.595 -1.751 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -13.202 0.212 -1.966 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -14.581 1.849 -2.792 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -14.291 0.968 -4.279 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -16.630 0.297 -2.467 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -16.742 1.562 -3.675 1.00 0.00 H new ATOM 0 HE ARG A 37 -16.753 -1.317 -4.144 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -15.989 1.842 -5.525 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -16.184 1.289 -7.192 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -17.002 -2.019 -6.286 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -16.755 -0.889 -7.621 1.00 0.00 H new ATOM 550 N LEU A 38 -11.177 -0.946 -3.367 1.00 0.00 N ATOM 551 CA LEU A 38 -9.887 -0.581 -3.943 1.00 0.00 C ATOM 552 C LEU A 38 -9.522 -1.513 -5.095 1.00 0.00 C ATOM 553 O LEU A 38 -10.274 -2.428 -5.428 1.00 0.00 O ATOM 554 CB LEU A 38 -8.797 -0.625 -2.871 1.00 0.00 C ATOM 555 CG LEU A 38 -8.679 0.614 -1.983 1.00 0.00 C ATOM 556 CD1 LEU A 38 -7.848 0.308 -0.747 1.00 0.00 C ATOM 557 CD2 LEU A 38 -8.072 1.772 -2.762 1.00 0.00 C ATOM 0 H LEU A 38 -11.146 -1.172 -2.373 1.00 0.00 H new ATOM 0 HA LEU A 38 -9.964 0.434 -4.332 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -8.978 -1.489 -2.232 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -7.838 -0.788 -3.363 1.00 0.00 H new ATOM 0 HG LEU A 38 -9.679 0.903 -1.661 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -7.775 1.202 -0.127 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -8.323 -0.491 -0.178 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.849 -0.007 -1.049 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -7.995 2.646 -2.115 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -7.079 1.493 -3.114 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -8.706 2.008 -3.616 1.00 0.00 H new ATOM 569 N SER A 39 -8.361 -1.274 -5.697 1.00 0.00 N ATOM 570 CA SER A 39 -7.896 -2.091 -6.812 1.00 0.00 C ATOM 571 C SER A 39 -6.500 -2.641 -6.537 1.00 0.00 C ATOM 572 O SER A 39 -5.525 -1.899 -6.421 1.00 0.00 O ATOM 573 CB SER A 39 -7.889 -1.271 -8.104 1.00 0.00 C ATOM 574 OG SER A 39 -9.099 -0.549 -8.256 1.00 0.00 O ATOM 0 H SER A 39 -7.726 -0.522 -5.431 1.00 0.00 H new ATOM 0 HA SER A 39 -8.582 -2.930 -6.927 1.00 0.00 H new ATOM 0 HB2 SER A 39 -7.047 -0.578 -8.094 1.00 0.00 H new ATOM 0 HB3 SER A 39 -7.747 -1.933 -8.958 1.00 0.00 H new ATOM 0 HG SER A 39 -9.069 -0.032 -9.088 1.00 0.00 H new ATOM 580 N PRO A 40 -6.401 -3.974 -6.431 1.00 0.00 N ATOM 581 CA PRO A 40 -5.129 -4.655 -6.170 1.00 0.00 C ATOM 582 C PRO A 40 -4.176 -4.580 -7.358 1.00 0.00 C ATOM 583 O PRO A 40 -2.978 -4.825 -7.223 1.00 0.00 O ATOM 584 CB PRO A 40 -5.549 -6.104 -5.912 1.00 0.00 C ATOM 585 CG PRO A 40 -6.841 -6.259 -6.636 1.00 0.00 C ATOM 586 CD PRO A 40 -7.522 -4.920 -6.559 1.00 0.00 C ATOM 0 HA PRO A 40 -4.586 -4.200 -5.342 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.801 -6.805 -6.283 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -5.667 -6.298 -4.846 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -6.675 -6.553 -7.672 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -7.454 -7.036 -6.179 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -8.117 -4.720 -7.450 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -8.197 -4.861 -5.705 1.00 0.00 H new ATOM 594 N LYS A 41 -4.717 -4.240 -8.523 1.00 0.00 N ATOM 595 CA LYS A 41 -3.915 -4.130 -9.736 1.00 0.00 C ATOM 596 C LYS A 41 -2.948 -2.954 -9.646 1.00 0.00 C ATOM 597 O LYS A 41 -1.775 -3.073 -10.000 1.00 0.00 O ATOM 598 CB LYS A 41 -4.822 -3.966 -10.958 1.00 0.00 C ATOM 599 CG LYS A 41 -5.833 -2.841 -10.818 1.00 0.00 C ATOM 600 CD LYS A 41 -5.337 -1.561 -11.468 1.00 0.00 C ATOM 601 CE LYS A 41 -5.802 -1.452 -12.912 1.00 0.00 C ATOM 602 NZ LYS A 41 -4.916 -2.210 -13.839 1.00 0.00 N ATOM 0 H LYS A 41 -5.708 -4.036 -8.653 1.00 0.00 H new ATOM 0 HA LYS A 41 -3.334 -5.046 -9.842 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -4.204 -3.781 -11.837 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -5.354 -4.901 -11.134 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -6.777 -3.140 -11.275 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -6.033 -2.660 -9.762 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -5.697 -0.701 -10.903 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -4.248 -1.532 -11.432 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -6.821 -1.829 -12.995 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -5.825 -0.403 -13.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -5.103 -1.914 -14.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.921 -2.018 -13.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -5.104 -3.228 -13.744 1.00 0.00 H new ATOM 616 N THR A 42 -3.448 -1.819 -9.167 1.00 0.00 N ATOM 617 CA THR A 42 -2.628 -0.622 -9.029 1.00 0.00 C ATOM 618 C THR A 42 -2.105 -0.475 -7.605 1.00 0.00 C ATOM 619 O THR A 42 -1.302 0.412 -7.317 1.00 0.00 O ATOM 620 CB THR A 42 -3.417 0.646 -9.408 1.00 0.00 C ATOM 621 OG1 THR A 42 -4.804 0.470 -9.100 1.00 0.00 O ATOM 622 CG2 THR A 42 -3.257 0.962 -10.887 1.00 0.00 C ATOM 0 H THR A 42 -4.416 -1.704 -8.868 1.00 0.00 H new ATOM 0 HA THR A 42 -1.786 -0.735 -9.712 1.00 0.00 H new ATOM 0 HB THR A 42 -3.020 1.480 -8.830 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.298 1.281 -9.342 1.00 0.00 H new ATOM 0 HG21 THR A 42 -3.823 1.861 -11.130 1.00 0.00 H new ATOM 0 HG22 THR A 42 -2.203 1.125 -11.112 1.00 0.00 H new ATOM 0 HG23 THR A 42 -3.630 0.127 -11.480 1.00 0.00 H new ATOM 630 N ASN A 43 -2.564 -1.351 -6.718 1.00 0.00 N ATOM 631 CA ASN A 43 -2.141 -1.318 -5.322 1.00 0.00 C ATOM 632 C ASN A 43 -0.975 -2.272 -5.084 1.00 0.00 C ATOM 633 O ASN A 43 -0.968 -3.035 -4.117 1.00 0.00 O ATOM 634 CB ASN A 43 -3.310 -1.684 -4.405 1.00 0.00 C ATOM 635 CG ASN A 43 -4.252 -0.518 -4.174 1.00 0.00 C ATOM 636 OD1 ASN A 43 -3.894 0.637 -4.403 1.00 0.00 O ATOM 637 ND2 ASN A 43 -5.463 -0.817 -3.719 1.00 0.00 N ATOM 0 H ASN A 43 -3.228 -2.092 -6.940 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.811 -0.305 -5.092 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.865 -2.514 -4.842 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.922 -2.029 -3.447 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.140 -0.074 -3.545 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -5.716 -1.789 -3.543 1.00 0.00 H new ATOM 644 N THR A 44 0.012 -2.225 -5.974 1.00 0.00 N ATOM 645 CA THR A 44 1.184 -3.085 -5.862 1.00 0.00 C ATOM 646 C THR A 44 2.442 -2.268 -5.590 1.00 0.00 C ATOM 647 O THR A 44 2.866 -1.467 -6.424 1.00 0.00 O ATOM 648 CB THR A 44 1.393 -3.918 -7.140 1.00 0.00 C ATOM 649 OG1 THR A 44 0.239 -4.728 -7.391 1.00 0.00 O ATOM 650 CG2 THR A 44 2.622 -4.805 -7.013 1.00 0.00 C ATOM 0 H THR A 44 0.023 -1.600 -6.780 1.00 0.00 H new ATOM 0 HA THR A 44 1.003 -3.758 -5.024 1.00 0.00 H new ATOM 0 HB THR A 44 1.544 -3.232 -7.973 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.379 -5.253 -8.206 1.00 0.00 H new ATOM 0 HG21 THR A 44 2.749 -5.384 -7.928 1.00 0.00 H new ATOM 0 HG22 THR A 44 3.503 -4.185 -6.851 1.00 0.00 H new ATOM 0 HG23 THR A 44 2.496 -5.483 -6.169 1.00 0.00 H new ATOM 658 N CYS A 45 3.035 -2.475 -4.420 1.00 0.00 N ATOM 659 CA CYS A 45 4.245 -1.758 -4.037 1.00 0.00 C ATOM 660 C CYS A 45 5.399 -2.098 -4.977 1.00 0.00 C ATOM 661 O CYS A 45 5.881 -3.230 -5.000 1.00 0.00 O ATOM 662 CB CYS A 45 4.630 -2.097 -2.596 1.00 0.00 C ATOM 663 SG CYS A 45 6.326 -1.607 -2.145 1.00 0.00 S ATOM 0 H CYS A 45 2.697 -3.135 -3.719 1.00 0.00 H new ATOM 0 HA CYS A 45 4.042 -0.689 -4.110 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.930 -1.607 -1.919 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.521 -3.171 -2.445 1.00 0.00 H new ATOM 0 HG CYS A 45 6.813 -2.461 -1.294 1.00 0.00 H new ATOM 668 N ARG A 46 5.836 -1.109 -5.750 1.00 0.00 N ATOM 669 CA ARG A 46 6.931 -1.303 -6.692 1.00 0.00 C ATOM 670 C ARG A 46 8.176 -1.825 -5.979 1.00 0.00 C ATOM 671 O ARG A 46 9.042 -2.446 -6.594 1.00 0.00 O ATOM 672 CB ARG A 46 7.254 0.009 -7.409 1.00 0.00 C ATOM 673 CG ARG A 46 6.043 0.665 -8.053 1.00 0.00 C ATOM 674 CD ARG A 46 6.251 2.160 -8.235 1.00 0.00 C ATOM 675 NE ARG A 46 6.851 2.476 -9.529 1.00 0.00 N ATOM 676 CZ ARG A 46 6.151 2.617 -10.649 1.00 0.00 C ATOM 677 NH1 ARG A 46 4.834 2.472 -10.634 1.00 0.00 N ATOM 678 NH2 ARG A 46 6.770 2.905 -11.787 1.00 0.00 N ATOM 0 H ARG A 46 5.448 -0.166 -5.742 1.00 0.00 H new ATOM 0 HA ARG A 46 6.617 -2.043 -7.428 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.697 0.704 -6.695 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.005 -0.181 -8.176 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.849 0.203 -9.021 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.162 0.492 -7.435 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.293 2.673 -8.145 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.891 2.537 -7.437 1.00 0.00 H new ATOM 0 HE ARG A 46 7.863 2.595 -9.575 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.355 2.252 -9.761 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.299 2.581 -11.496 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.784 3.018 -11.802 1.00 0.00 H new ATOM 0 HH22 ARG A 46 6.232 3.013 -12.647 1.00 0.00 H new ATOM 692 N GLY A 47 8.257 -1.567 -4.677 1.00 0.00 N ATOM 693 CA GLY A 47 9.399 -2.016 -3.902 1.00 0.00 C ATOM 694 C GLY A 47 9.461 -3.526 -3.783 1.00 0.00 C ATOM 695 O GLY A 47 10.386 -4.159 -4.292 1.00 0.00 O ATOM 0 H GLY A 47 7.553 -1.055 -4.146 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.315 -1.653 -4.368 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.353 -1.578 -2.905 1.00 0.00 H new ATOM 699 N CYS A 48 8.474 -4.106 -3.108 1.00 0.00 N ATOM 700 CA CYS A 48 8.420 -5.551 -2.922 1.00 0.00 C ATOM 701 C CYS A 48 7.297 -6.165 -3.753 1.00 0.00 C ATOM 702 O CYS A 48 6.842 -7.274 -3.477 1.00 0.00 O ATOM 703 CB CYS A 48 8.217 -5.888 -1.443 1.00 0.00 C ATOM 704 SG CYS A 48 6.834 -4.997 -0.660 1.00 0.00 S ATOM 0 H CYS A 48 7.700 -3.597 -2.681 1.00 0.00 H new ATOM 0 HA CYS A 48 9.368 -5.971 -3.258 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.046 -6.960 -1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.135 -5.661 -0.900 1.00 0.00 H new ATOM 0 HG CYS A 48 6.742 -5.350 0.588 1.00 0.00 H new ATOM 709 N ASN A 49 6.857 -5.436 -4.773 1.00 0.00 N ATOM 710 CA ASN A 49 5.788 -5.908 -5.645 1.00 0.00 C ATOM 711 C ASN A 49 4.744 -6.688 -4.852 1.00 0.00 C ATOM 712 O ASN A 49 4.242 -7.717 -5.308 1.00 0.00 O ATOM 713 CB ASN A 49 6.361 -6.788 -6.758 1.00 0.00 C ATOM 714 CG ASN A 49 7.212 -6.002 -7.737 1.00 0.00 C ATOM 715 OD1 ASN A 49 8.414 -6.235 -7.858 1.00 0.00 O ATOM 716 ND2 ASN A 49 6.589 -5.063 -8.441 1.00 0.00 N ATOM 0 H ASN A 49 7.224 -4.516 -5.016 1.00 0.00 H new ATOM 0 HA ASN A 49 5.305 -5.038 -6.090 1.00 0.00 H new ATOM 0 HB2 ASN A 49 6.961 -7.583 -6.316 1.00 0.00 H new ATOM 0 HB3 ASN A 49 5.543 -7.268 -7.296 1.00 0.00 H new ATOM 0 HD21 ASN A 49 7.109 -4.501 -9.115 1.00 0.00 H new ATOM 0 HD22 ASN A 49 5.590 -4.904 -8.308 1.00 0.00 H new ATOM 723 N HIS A 50 4.419 -6.191 -3.663 1.00 0.00 N ATOM 724 CA HIS A 50 3.433 -6.841 -2.806 1.00 0.00 C ATOM 725 C HIS A 50 2.090 -6.121 -2.882 1.00 0.00 C ATOM 726 O HIS A 50 1.970 -5.074 -3.520 1.00 0.00 O ATOM 727 CB HIS A 50 3.926 -6.873 -1.359 1.00 0.00 C ATOM 728 CG HIS A 50 4.815 -8.040 -1.055 1.00 0.00 C ATOM 729 ND1 HIS A 50 5.905 -8.139 -0.258 1.00 0.00 N flip ATOM 730 CD2 HIS A 50 4.626 -9.292 -1.601 1.00 0.00 C flip ATOM 731 CE1 HIS A 50 6.349 -9.436 -0.335 1.00 0.00 C flip ATOM 732 NE2 HIS A 50 5.560 -10.111 -1.151 1.00 0.00 N flip ATOM 0 H HIS A 50 4.824 -5.341 -3.271 1.00 0.00 H new ATOM 0 HA HIS A 50 3.298 -7.864 -3.159 1.00 0.00 H new ATOM 0 HB2 HIS A 50 4.466 -5.950 -1.147 1.00 0.00 H new ATOM 0 HB3 HIS A 50 3.065 -6.899 -0.691 1.00 0.00 H new ATOM 0 HD1 HIS A 50 6.319 -7.390 0.296 1.00 0.00 H new ATOM 0 HD2 HIS A 50 3.838 -9.561 -2.289 1.00 0.00 H new ATOM 0 HE1 HIS A 50 7.204 -9.839 0.187 1.00 0.00 H new ATOM 740 N LEU A 51 1.082 -6.690 -2.229 1.00 0.00 N ATOM 741 CA LEU A 51 -0.253 -6.103 -2.223 1.00 0.00 C ATOM 742 C LEU A 51 -0.513 -5.354 -0.920 1.00 0.00 C ATOM 743 O LEU A 51 -0.492 -5.942 0.162 1.00 0.00 O ATOM 744 CB LEU A 51 -1.310 -7.191 -2.418 1.00 0.00 C ATOM 745 CG LEU A 51 -2.766 -6.749 -2.260 1.00 0.00 C ATOM 746 CD1 LEU A 51 -3.088 -5.618 -3.223 1.00 0.00 C ATOM 747 CD2 LEU A 51 -3.707 -7.924 -2.481 1.00 0.00 C ATOM 0 H LEU A 51 1.164 -7.557 -1.697 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.314 -5.393 -3.047 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.186 -7.615 -3.414 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.115 -7.991 -1.704 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.906 -6.383 -1.243 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.128 -5.317 -3.096 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.437 -4.769 -3.017 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -2.931 -5.956 -4.247 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.738 -7.591 -2.365 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.565 -8.320 -3.487 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.493 -8.704 -1.750 1.00 0.00 H new ATOM 759 N VAL A 52 -0.760 -4.052 -1.031 1.00 0.00 N ATOM 760 CA VAL A 52 -1.027 -3.222 0.138 1.00 0.00 C ATOM 761 C VAL A 52 -2.117 -2.197 -0.154 1.00 0.00 C ATOM 762 O VAL A 52 -2.404 -1.893 -1.312 1.00 0.00 O ATOM 763 CB VAL A 52 0.242 -2.488 0.607 1.00 0.00 C ATOM 764 CG1 VAL A 52 1.009 -3.334 1.612 1.00 0.00 C ATOM 765 CG2 VAL A 52 1.121 -2.131 -0.582 1.00 0.00 C ATOM 0 H VAL A 52 -0.781 -3.550 -1.918 1.00 0.00 H new ATOM 0 HA VAL A 52 -1.364 -3.890 0.931 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.056 -1.563 1.100 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.903 -2.798 1.932 1.00 0.00 H new ATOM 0 HG12 VAL A 52 0.377 -3.534 2.477 1.00 0.00 H new ATOM 0 HG13 VAL A 52 1.298 -4.277 1.148 1.00 0.00 H new ATOM 0 HG21 VAL A 52 2.014 -1.613 -0.232 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.412 -3.042 -1.106 1.00 0.00 H new ATOM 0 HG23 VAL A 52 0.568 -1.483 -1.262 1.00 0.00 H new ATOM 775 N CYS A 53 -2.720 -1.665 0.904 1.00 0.00 N ATOM 776 CA CYS A 53 -3.778 -0.672 0.763 1.00 0.00 C ATOM 777 C CYS A 53 -3.192 0.720 0.548 1.00 0.00 C ATOM 778 O CYS A 53 -1.978 0.911 0.610 1.00 0.00 O ATOM 779 CB CYS A 53 -4.676 -0.674 2.001 1.00 0.00 C ATOM 780 SG CYS A 53 -3.822 -0.203 3.540 1.00 0.00 S ATOM 0 H CYS A 53 -2.494 -1.905 1.869 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.375 -0.935 -0.111 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.507 0.011 1.835 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.103 -1.669 2.125 1.00 0.00 H new ATOM 0 HG CYS A 53 -4.664 -0.232 4.530 1.00 0.00 H new ATOM 785 N ARG A 54 -4.065 1.690 0.294 1.00 0.00 N ATOM 786 CA ARG A 54 -3.635 3.065 0.069 1.00 0.00 C ATOM 787 C ARG A 54 -3.289 3.750 1.388 1.00 0.00 C ATOM 788 O ARG A 54 -3.057 4.958 1.429 1.00 0.00 O ATOM 789 CB ARG A 54 -4.728 3.852 -0.656 1.00 0.00 C ATOM 790 CG ARG A 54 -6.062 3.853 0.073 1.00 0.00 C ATOM 791 CD ARG A 54 -6.192 5.057 0.994 1.00 0.00 C ATOM 792 NE ARG A 54 -6.774 6.209 0.310 1.00 0.00 N ATOM 793 CZ ARG A 54 -8.081 6.388 0.154 1.00 0.00 C ATOM 794 NH1 ARG A 54 -8.937 5.495 0.631 1.00 0.00 N ATOM 795 NH2 ARG A 54 -8.534 7.462 -0.480 1.00 0.00 N ATOM 0 H ARG A 54 -5.074 1.549 0.239 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.741 3.042 -0.553 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -4.395 4.881 -0.789 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -4.868 3.431 -1.652 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -6.875 3.859 -0.653 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -6.161 2.936 0.654 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -6.812 4.793 1.851 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -5.209 5.324 1.382 1.00 0.00 H new ATOM 0 HE ARG A 54 -6.142 6.915 -0.069 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -8.592 4.668 1.119 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -9.940 5.635 0.510 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -7.878 8.151 -0.848 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -9.538 7.598 -0.599 1.00 0.00 H new ATOM 809 N ASP A 55 -3.259 2.970 2.463 1.00 0.00 N ATOM 810 CA ASP A 55 -2.942 3.501 3.784 1.00 0.00 C ATOM 811 C ASP A 55 -1.585 2.994 4.262 1.00 0.00 C ATOM 812 O ASP A 55 -0.900 3.661 5.038 1.00 0.00 O ATOM 813 CB ASP A 55 -4.028 3.111 4.788 1.00 0.00 C ATOM 814 CG ASP A 55 -5.098 4.177 4.926 1.00 0.00 C ATOM 815 OD1 ASP A 55 -5.432 4.817 3.907 1.00 0.00 O ATOM 816 OD2 ASP A 55 -5.601 4.370 6.052 1.00 0.00 O ATOM 0 H ASP A 55 -3.450 1.968 2.446 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.899 4.588 3.711 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -4.490 2.175 4.474 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -3.571 2.930 5.761 1.00 0.00 H new ATOM 821 N CYS A 56 -1.203 1.811 3.793 1.00 0.00 N ATOM 822 CA CYS A 56 0.071 1.213 4.173 1.00 0.00 C ATOM 823 C CYS A 56 1.151 1.532 3.143 1.00 0.00 C ATOM 824 O CYS A 56 2.160 0.833 3.049 1.00 0.00 O ATOM 825 CB CYS A 56 -0.076 -0.303 4.321 1.00 0.00 C ATOM 826 SG CYS A 56 -1.063 -0.817 5.764 1.00 0.00 S ATOM 0 H CYS A 56 -1.758 1.247 3.149 1.00 0.00 H new ATOM 0 HA CYS A 56 0.371 1.637 5.131 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -0.537 -0.702 3.418 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.916 -0.748 4.396 1.00 0.00 H new ATOM 0 HG CYS A 56 -2.328 -0.749 5.471 1.00 0.00 H new ATOM 831 N ARG A 57 0.930 2.592 2.372 1.00 0.00 N ATOM 832 CA ARG A 57 1.883 3.003 1.348 1.00 0.00 C ATOM 833 C ARG A 57 2.259 4.472 1.513 1.00 0.00 C ATOM 834 O ARG A 57 1.550 5.234 2.173 1.00 0.00 O ATOM 835 CB ARG A 57 1.298 2.769 -0.047 1.00 0.00 C ATOM 836 CG ARG A 57 -0.146 3.223 -0.185 1.00 0.00 C ATOM 837 CD ARG A 57 -0.233 4.672 -0.638 1.00 0.00 C ATOM 838 NE ARG A 57 0.312 4.860 -1.980 1.00 0.00 N ATOM 839 CZ ARG A 57 -0.034 5.862 -2.781 1.00 0.00 C ATOM 840 NH1 ARG A 57 -0.920 6.762 -2.376 1.00 0.00 N ATOM 841 NH2 ARG A 57 0.506 5.965 -3.988 1.00 0.00 N ATOM 0 H ARG A 57 0.100 3.181 2.437 1.00 0.00 H new ATOM 0 HA ARG A 57 2.784 2.400 1.463 1.00 0.00 H new ATOM 0 HB2 ARG A 57 1.908 3.296 -0.781 1.00 0.00 H new ATOM 0 HB3 ARG A 57 1.361 1.707 -0.285 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -0.662 2.585 -0.902 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -0.658 3.108 0.770 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -1.274 4.995 -0.621 1.00 0.00 H new ATOM 0 HD3 ARG A 57 0.309 5.305 0.065 1.00 0.00 H new ATOM 0 HE ARG A 57 0.996 4.185 -2.321 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -1.337 6.686 -1.448 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -1.184 7.531 -2.992 1.00 0.00 H new ATOM 0 HH21 ARG A 57 1.188 5.274 -4.302 1.00 0.00 H new ATOM 0 HH22 ARG A 57 0.239 6.735 -4.602 1.00 0.00 H new ATOM 855 N ILE A 58 3.377 4.863 0.911 1.00 0.00 N ATOM 856 CA ILE A 58 3.846 6.241 0.992 1.00 0.00 C ATOM 857 C ILE A 58 4.062 6.830 -0.398 1.00 0.00 C ATOM 858 O ILE A 58 4.401 6.115 -1.340 1.00 0.00 O ATOM 859 CB ILE A 58 5.159 6.342 1.790 1.00 0.00 C ATOM 860 CG1 ILE A 58 4.918 5.985 3.258 1.00 0.00 C ATOM 861 CG2 ILE A 58 5.746 7.741 1.669 1.00 0.00 C ATOM 862 CD1 ILE A 58 4.915 4.496 3.525 1.00 0.00 C ATOM 0 H ILE A 58 3.975 4.245 0.362 1.00 0.00 H new ATOM 0 HA ILE A 58 3.072 6.809 1.508 1.00 0.00 H new ATOM 0 HB ILE A 58 5.874 5.632 1.376 1.00 0.00 H new ATOM 0 HG12 ILE A 58 5.689 6.454 3.869 1.00 0.00 H new ATOM 0 HG13 ILE A 58 3.963 6.404 3.573 1.00 0.00 H new ATOM 0 HG21 ILE A 58 6.674 7.797 2.238 1.00 0.00 H new ATOM 0 HG22 ILE A 58 5.950 7.961 0.621 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.036 8.469 2.061 1.00 0.00 H new ATOM 0 HD11 ILE A 58 4.739 4.317 4.586 1.00 0.00 H new ATOM 0 HD12 ILE A 58 4.125 4.023 2.941 1.00 0.00 H new ATOM 0 HD13 ILE A 58 5.879 4.073 3.241 1.00 0.00 H new ATOM 874 N GLN A 59 3.863 8.139 -0.517 1.00 0.00 N ATOM 875 CA GLN A 59 4.037 8.825 -1.791 1.00 0.00 C ATOM 876 C GLN A 59 5.468 9.331 -1.947 1.00 0.00 C ATOM 877 O GLN A 59 5.947 10.122 -1.136 1.00 0.00 O ATOM 878 CB GLN A 59 3.056 9.993 -1.904 1.00 0.00 C ATOM 879 CG GLN A 59 1.599 9.562 -1.935 1.00 0.00 C ATOM 880 CD GLN A 59 0.981 9.493 -0.552 1.00 0.00 C ATOM 881 OE1 GLN A 59 1.606 9.872 0.439 1.00 0.00 O ATOM 882 NE2 GLN A 59 -0.252 9.007 -0.478 1.00 0.00 N ATOM 0 H GLN A 59 3.581 8.745 0.254 1.00 0.00 H new ATOM 0 HA GLN A 59 3.835 8.111 -2.589 1.00 0.00 H new ATOM 0 HB2 GLN A 59 3.209 10.668 -1.062 1.00 0.00 H new ATOM 0 HB3 GLN A 59 3.279 10.558 -2.809 1.00 0.00 H new ATOM 0 HG2 GLN A 59 1.030 10.261 -2.548 1.00 0.00 H new ATOM 0 HG3 GLN A 59 1.523 8.585 -2.412 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -0.733 8.705 -1.325 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -0.719 8.936 0.426 1.00 0.00 H new ATOM 891 N GLU A 60 6.144 8.867 -2.993 1.00 0.00 N ATOM 892 CA GLU A 60 7.521 9.272 -3.253 1.00 0.00 C ATOM 893 C GLU A 60 7.566 10.482 -4.182 1.00 0.00 C ATOM 894 O GLU A 60 6.534 10.937 -4.675 1.00 0.00 O ATOM 895 CB GLU A 60 8.309 8.114 -3.868 1.00 0.00 C ATOM 896 CG GLU A 60 8.780 7.089 -2.849 1.00 0.00 C ATOM 897 CD GLU A 60 10.035 6.362 -3.290 1.00 0.00 C ATOM 898 OE1 GLU A 60 10.775 6.914 -4.131 1.00 0.00 O ATOM 899 OE2 GLU A 60 10.277 5.242 -2.795 1.00 0.00 O ATOM 0 H GLU A 60 5.761 8.211 -3.674 1.00 0.00 H new ATOM 0 HA GLU A 60 7.977 9.548 -2.302 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.686 7.616 -4.611 1.00 0.00 H new ATOM 0 HB3 GLU A 60 9.175 8.514 -4.395 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.969 7.588 -1.898 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.986 6.363 -2.676 1.00 0.00 H new ATOM 938 N THR A 64 6.395 7.653 -7.577 1.00 0.00 N ATOM 939 CA THR A 64 6.311 6.262 -7.151 1.00 0.00 C ATOM 940 C THR A 64 5.780 6.154 -5.726 1.00 0.00 C ATOM 941 O THR A 64 5.563 7.165 -5.057 1.00 0.00 O ATOM 942 CB THR A 64 7.683 5.566 -7.229 1.00 0.00 C ATOM 943 OG1 THR A 64 8.619 6.230 -6.373 1.00 0.00 O ATOM 944 CG2 THR A 64 8.208 5.563 -8.657 1.00 0.00 C ATOM 0 HA THR A 64 5.620 5.765 -7.832 1.00 0.00 H new ATOM 0 HB THR A 64 7.561 4.534 -6.901 1.00 0.00 H new ATOM 0 HG1 THR A 64 9.488 5.780 -6.427 1.00 0.00 H new ATOM 0 HG21 THR A 64 9.178 5.066 -8.687 1.00 0.00 H new ATOM 0 HG22 THR A 64 7.508 5.031 -9.301 1.00 0.00 H new ATOM 0 HG23 THR A 64 8.315 6.590 -9.007 1.00 0.00 H new ATOM 952 N TRP A 65 5.574 4.925 -5.267 1.00 0.00 N ATOM 953 CA TRP A 65 5.069 4.687 -3.920 1.00 0.00 C ATOM 954 C TRP A 65 5.465 3.299 -3.428 1.00 0.00 C ATOM 955 O TRP A 65 5.589 2.363 -4.217 1.00 0.00 O ATOM 956 CB TRP A 65 3.547 4.837 -3.890 1.00 0.00 C ATOM 957 CG TRP A 65 2.824 3.686 -4.521 1.00 0.00 C ATOM 958 CD1 TRP A 65 2.286 3.646 -5.776 1.00 0.00 C ATOM 959 CD2 TRP A 65 2.558 2.411 -3.927 1.00 0.00 C ATOM 960 NE1 TRP A 65 1.702 2.422 -5.998 1.00 0.00 N ATOM 961 CE2 TRP A 65 1.856 1.646 -4.879 1.00 0.00 C ATOM 962 CE3 TRP A 65 2.846 1.840 -2.685 1.00 0.00 C ATOM 963 CZ2 TRP A 65 1.438 0.343 -4.625 1.00 0.00 C ATOM 964 CZ3 TRP A 65 2.431 0.546 -2.434 1.00 0.00 C ATOM 965 CH2 TRP A 65 1.734 -0.191 -3.400 1.00 0.00 C ATOM 0 H TRP A 65 5.749 4.078 -5.808 1.00 0.00 H new ATOM 0 HA TRP A 65 5.513 5.428 -3.256 1.00 0.00 H new ATOM 0 HB2 TRP A 65 3.220 4.939 -2.855 1.00 0.00 H new ATOM 0 HB3 TRP A 65 3.270 5.757 -4.404 1.00 0.00 H new ATOM 0 HD1 TRP A 65 2.315 4.457 -6.489 1.00 0.00 H new ATOM 0 HE1 TRP A 65 1.230 2.137 -6.856 1.00 0.00 H new ATOM 0 HE3 TRP A 65 3.384 2.400 -1.934 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 0.899 -0.226 -5.368 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 2.648 0.095 -1.477 1.00 0.00 H new ATOM 0 HH2 TRP A 65 1.424 -1.201 -3.174 1.00 0.00 H new ATOM 976 N ARG A 66 5.662 3.174 -2.119 1.00 0.00 N ATOM 977 CA ARG A 66 6.045 1.900 -1.523 1.00 0.00 C ATOM 978 C ARG A 66 5.360 1.704 -0.173 1.00 0.00 C ATOM 979 O ARG A 66 4.778 2.637 0.381 1.00 0.00 O ATOM 980 CB ARG A 66 7.563 1.829 -1.351 1.00 0.00 C ATOM 981 CG ARG A 66 8.286 1.252 -2.557 1.00 0.00 C ATOM 982 CD ARG A 66 9.696 1.809 -2.680 1.00 0.00 C ATOM 983 NE ARG A 66 10.502 1.052 -3.633 1.00 0.00 N ATOM 984 CZ ARG A 66 11.637 1.501 -4.156 1.00 0.00 C ATOM 985 NH1 ARG A 66 12.098 2.698 -3.820 1.00 0.00 N ATOM 986 NH2 ARG A 66 12.315 0.753 -5.018 1.00 0.00 N ATOM 0 H ARG A 66 5.563 3.939 -1.452 1.00 0.00 H new ATOM 0 HA ARG A 66 5.724 1.103 -2.194 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.945 2.831 -1.154 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.793 1.222 -0.475 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.329 0.166 -2.472 1.00 0.00 H new ATOM 0 HG3 ARG A 66 7.724 1.479 -3.463 1.00 0.00 H new ATOM 0 HD2 ARG A 66 9.648 2.852 -2.994 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.179 1.792 -1.703 1.00 0.00 H new ATOM 0 HE ARG A 66 10.175 0.127 -3.913 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.581 3.276 -3.158 1.00 0.00 H new ATOM 0 HH12 ARG A 66 12.970 3.040 -4.223 1.00 0.00 H new ATOM 0 HH21 ARG A 66 11.964 -0.168 -5.280 1.00 0.00 H new ATOM 0 HH22 ARG A 66 13.187 1.100 -5.419 1.00 0.00 H new ATOM 1000 N CYS A 67 5.432 0.484 0.349 1.00 0.00 N ATOM 1001 CA CYS A 67 4.819 0.164 1.633 1.00 0.00 C ATOM 1002 C CYS A 67 5.614 0.774 2.783 1.00 0.00 C ATOM 1003 O CYS A 67 6.815 1.017 2.663 1.00 0.00 O ATOM 1004 CB CYS A 67 4.724 -1.352 1.812 1.00 0.00 C ATOM 1005 SG CYS A 67 6.334 -2.204 1.812 1.00 0.00 S ATOM 0 H CYS A 67 5.909 -0.299 -0.097 1.00 0.00 H new ATOM 0 HA CYS A 67 3.815 0.588 1.644 1.00 0.00 H new ATOM 0 HB2 CYS A 67 4.213 -1.565 2.751 1.00 0.00 H new ATOM 0 HB3 CYS A 67 4.107 -1.763 1.013 1.00 0.00 H new ATOM 0 HG CYS A 67 6.325 -3.148 0.919 1.00 0.00 H new ATOM 1010 N LYS A 68 4.936 1.020 3.899 1.00 0.00 N ATOM 1011 CA LYS A 68 5.578 1.600 5.073 1.00 0.00 C ATOM 1012 C LYS A 68 6.913 0.920 5.355 1.00 0.00 C ATOM 1013 O LYS A 68 7.899 1.578 5.687 1.00 0.00 O ATOM 1014 CB LYS A 68 4.663 1.477 6.293 1.00 0.00 C ATOM 1015 CG LYS A 68 3.214 1.829 6.005 1.00 0.00 C ATOM 1016 CD LYS A 68 2.504 2.333 7.250 1.00 0.00 C ATOM 1017 CE LYS A 68 2.716 3.827 7.446 1.00 0.00 C ATOM 1018 NZ LYS A 68 1.840 4.375 8.518 1.00 0.00 N ATOM 0 H LYS A 68 3.941 0.827 4.015 1.00 0.00 H new ATOM 0 HA LYS A 68 5.764 2.655 4.871 1.00 0.00 H new ATOM 0 HB2 LYS A 68 4.712 0.456 6.672 1.00 0.00 H new ATOM 0 HB3 LYS A 68 5.036 2.128 7.083 1.00 0.00 H new ATOM 0 HG2 LYS A 68 3.172 2.591 5.227 1.00 0.00 H new ATOM 0 HG3 LYS A 68 2.695 0.951 5.619 1.00 0.00 H new ATOM 0 HD2 LYS A 68 1.437 2.123 7.172 1.00 0.00 H new ATOM 0 HD3 LYS A 68 2.872 1.794 8.123 1.00 0.00 H new ATOM 0 HE2 LYS A 68 3.760 4.016 7.698 1.00 0.00 H new ATOM 0 HE3 LYS A 68 2.514 4.348 6.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 2.014 5.395 8.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 0.843 4.218 8.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 2.050 3.896 9.417 1.00 0.00 H new ATOM 1032 N VAL A 69 6.939 -0.402 5.219 1.00 0.00 N ATOM 1033 CA VAL A 69 8.155 -1.172 5.456 1.00 0.00 C ATOM 1034 C VAL A 69 9.247 -0.796 4.461 1.00 0.00 C ATOM 1035 O VAL A 69 10.423 -0.710 4.816 1.00 0.00 O ATOM 1036 CB VAL A 69 7.888 -2.686 5.362 1.00 0.00 C ATOM 1037 CG1 VAL A 69 9.125 -3.472 5.769 1.00 0.00 C ATOM 1038 CG2 VAL A 69 6.694 -3.071 6.221 1.00 0.00 C ATOM 0 H VAL A 69 6.132 -0.962 4.946 1.00 0.00 H new ATOM 0 HA VAL A 69 8.490 -0.932 6.465 1.00 0.00 H new ATOM 0 HB VAL A 69 7.655 -2.933 4.326 1.00 0.00 H new ATOM 0 HG11 VAL A 69 8.918 -4.540 5.696 1.00 0.00 H new ATOM 0 HG12 VAL A 69 9.952 -3.217 5.107 1.00 0.00 H new ATOM 0 HG13 VAL A 69 9.393 -3.223 6.796 1.00 0.00 H new ATOM 0 HG21 VAL A 69 6.520 -4.144 6.142 1.00 0.00 H new ATOM 0 HG22 VAL A 69 6.895 -2.811 7.260 1.00 0.00 H new ATOM 0 HG23 VAL A 69 5.810 -2.534 5.877 1.00 0.00 H new ATOM 1048 N CYS A 70 8.850 -0.572 3.213 1.00 0.00 N ATOM 1049 CA CYS A 70 9.794 -0.205 2.164 1.00 0.00 C ATOM 1050 C CYS A 70 10.271 1.234 2.341 1.00 0.00 C ATOM 1051 O CYS A 70 11.426 1.478 2.690 1.00 0.00 O ATOM 1052 CB CYS A 70 9.150 -0.375 0.787 1.00 0.00 C ATOM 1053 SG CYS A 70 9.397 -2.022 0.049 1.00 0.00 S ATOM 0 H CYS A 70 7.880 -0.638 2.903 1.00 0.00 H new ATOM 0 HA CYS A 70 10.657 -0.867 2.238 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.080 -0.183 0.872 1.00 0.00 H new ATOM 0 HB3 CYS A 70 9.556 0.378 0.112 1.00 0.00 H new ATOM 0 HG CYS A 70 8.381 -2.782 0.334 1.00 0.00 H new ATOM 1058 N SER A 71 9.372 2.183 2.098 1.00 0.00 N ATOM 1059 CA SER A 71 9.701 3.598 2.226 1.00 0.00 C ATOM 1060 C SER A 71 10.226 3.909 3.625 1.00 0.00 C ATOM 1061 O SER A 71 11.182 4.666 3.788 1.00 0.00 O ATOM 1062 CB SER A 71 8.472 4.458 1.927 1.00 0.00 C ATOM 1063 OG SER A 71 8.784 5.838 2.007 1.00 0.00 O ATOM 0 H SER A 71 8.411 1.998 1.812 1.00 0.00 H new ATOM 0 HA SER A 71 10.483 3.831 1.503 1.00 0.00 H new ATOM 0 HB2 SER A 71 8.094 4.224 0.932 1.00 0.00 H new ATOM 0 HB3 SER A 71 7.677 4.220 2.634 1.00 0.00 H new ATOM 0 HG SER A 71 8.210 6.339 1.391 1.00 0.00 H new