USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=16 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= 0.408 USER MOD Set 1.2: A 48 CYS SG : rot 131:sc= -0.431 USER MOD Set 1.3: A 50 HIS :FLIP no HD1:sc= 0.0569 F(o=-2,f=0.24) USER MOD Set 1.4: A 67 CYS SG : rot -123:sc= 0.0645 USER MOD Set 1.5: A 70 CYS SG : rot 87:sc= 0.139 USER MOD Set 2.1: A 28 CYS SG : rot 141:sc= -0.865 USER MOD Set 2.2: A 31 CYS SG : rot -60:sc= -1.08 USER MOD Set 2.3: A 53 CYS SG : rot 180:sc= 0.373 USER MOD Set 2.4: A 56 CYS SG : rot 84:sc= -0.573 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -3.4! C(o=-3.4!,f=-3!) 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 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -4.24! C(o=-4.2!,f=-4.6!) USER MOD Single : A 44 THR OG1 : rot 92:sc= 1.17 USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 59 GLN : amide:sc= -0.167 X(o=-0.17,f=-0.33) USER MOD Single : A 64 THR OG1 : rot -26:sc= 0.0422 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 SER OG : rot 130:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 365 N ARG A 26 -7.677 -10.784 -2.227 1.00 0.00 N ATOM 366 CA ARG A 26 -6.999 -9.500 -2.353 1.00 0.00 C ATOM 367 C ARG A 26 -7.011 -8.747 -1.026 1.00 0.00 C ATOM 368 O ARG A 26 -7.940 -7.993 -0.735 1.00 0.00 O ATOM 369 CB ARG A 26 -7.664 -8.652 -3.439 1.00 0.00 C ATOM 370 CG ARG A 26 -7.805 -9.370 -4.771 1.00 0.00 C ATOM 371 CD ARG A 26 -6.451 -9.615 -5.418 1.00 0.00 C ATOM 372 NE ARG A 26 -6.570 -10.352 -6.674 1.00 0.00 N ATOM 373 CZ ARG A 26 -5.595 -10.438 -7.571 1.00 0.00 C ATOM 374 NH1 ARG A 26 -4.434 -9.836 -7.352 1.00 0.00 N ATOM 375 NH2 ARG A 26 -5.779 -11.128 -8.689 1.00 0.00 N ATOM 0 HA ARG A 26 -5.963 -9.690 -2.634 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.652 -8.345 -3.095 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -7.081 -7.743 -3.586 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.315 -10.322 -4.620 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.428 -8.777 -5.441 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.960 -8.660 -5.603 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.816 -10.172 -4.729 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.451 -10.827 -6.873 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.289 -9.306 -6.493 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.686 -9.903 -8.043 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.670 -11.593 -8.860 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -5.029 -11.193 -9.377 1.00 0.00 H new ATOM 389 N THR A 27 -5.972 -8.957 -0.223 1.00 0.00 N ATOM 390 CA THR A 27 -5.864 -8.300 1.074 1.00 0.00 C ATOM 391 C THR A 27 -4.496 -7.650 1.248 1.00 0.00 C ATOM 392 O THR A 27 -3.497 -8.127 0.707 1.00 0.00 O ATOM 393 CB THR A 27 -6.098 -9.293 2.228 1.00 0.00 C ATOM 394 OG1 THR A 27 -5.697 -10.609 1.831 1.00 0.00 O ATOM 395 CG2 THR A 27 -7.562 -9.306 2.641 1.00 0.00 C ATOM 0 H THR A 27 -5.194 -9.577 -0.448 1.00 0.00 H new ATOM 0 HA THR A 27 -6.636 -7.531 1.104 1.00 0.00 H new ATOM 0 HB THR A 27 -5.499 -8.973 3.081 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.847 -11.234 2.571 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.703 -10.014 3.457 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.856 -8.309 2.970 1.00 0.00 H new ATOM 0 HG23 THR A 27 -8.177 -9.604 1.792 1.00 0.00 H new ATOM 403 N CYS A 28 -4.456 -6.560 2.006 1.00 0.00 N ATOM 404 CA CYS A 28 -3.210 -5.844 2.253 1.00 0.00 C ATOM 405 C CYS A 28 -2.134 -6.789 2.777 1.00 0.00 C ATOM 406 O CYS A 28 -2.437 -7.827 3.365 1.00 0.00 O ATOM 407 CB CYS A 28 -3.439 -4.709 3.253 1.00 0.00 C ATOM 408 SG CYS A 28 -2.040 -3.552 3.398 1.00 0.00 S ATOM 0 H CYS A 28 -5.273 -6.152 2.461 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.869 -5.423 1.307 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.328 -4.152 2.957 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.644 -5.139 4.233 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.491 -2.339 3.517 1.00 0.00 H new ATOM 413 N ALA A 29 -0.875 -6.423 2.558 1.00 0.00 N ATOM 414 CA ALA A 29 0.247 -7.237 3.010 1.00 0.00 C ATOM 415 C ALA A 29 0.848 -6.678 4.295 1.00 0.00 C ATOM 416 O ALA A 29 1.875 -7.161 4.772 1.00 0.00 O ATOM 417 CB ALA A 29 1.307 -7.324 1.922 1.00 0.00 C ATOM 0 H ALA A 29 -0.607 -5.568 2.070 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.124 -8.240 3.221 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.139 -7.935 2.273 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.876 -7.777 1.029 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.667 -6.323 1.684 1.00 0.00 H new ATOM 423 N ARG A 30 0.203 -5.657 4.849 1.00 0.00 N ATOM 424 CA ARG A 30 0.676 -5.032 6.078 1.00 0.00 C ATOM 425 C ARG A 30 -0.416 -5.034 7.145 1.00 0.00 C ATOM 426 O ARG A 30 -0.143 -5.243 8.327 1.00 0.00 O ATOM 427 CB ARG A 30 1.131 -3.597 5.803 1.00 0.00 C ATOM 428 CG ARG A 30 2.153 -3.487 4.684 1.00 0.00 C ATOM 429 CD ARG A 30 3.571 -3.667 5.204 1.00 0.00 C ATOM 430 NE ARG A 30 3.879 -2.735 6.286 1.00 0.00 N ATOM 431 CZ ARG A 30 3.750 -3.034 7.573 1.00 0.00 C ATOM 432 NH1 ARG A 30 3.320 -4.234 7.938 1.00 0.00 N ATOM 433 NH2 ARG A 30 4.050 -2.132 8.499 1.00 0.00 N ATOM 0 H ARG A 30 -0.648 -5.245 4.466 1.00 0.00 H new ATOM 0 HA ARG A 30 1.523 -5.611 6.447 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.261 -2.991 5.550 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.557 -3.179 6.715 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.945 -4.240 3.924 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.062 -2.514 4.201 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.700 -4.690 5.558 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.278 -3.521 4.387 1.00 0.00 H new ATOM 0 HE ARG A 30 4.212 -1.803 6.039 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.088 -4.930 7.229 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.222 -4.461 8.927 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.380 -1.207 8.222 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.950 -2.363 9.487 1.00 0.00 H new ATOM 447 N CYS A 31 -1.652 -4.801 6.719 1.00 0.00 N ATOM 448 CA CYS A 31 -2.785 -4.776 7.636 1.00 0.00 C ATOM 449 C CYS A 31 -3.783 -5.880 7.298 1.00 0.00 C ATOM 450 O CYS A 31 -4.762 -6.085 8.016 1.00 0.00 O ATOM 451 CB CYS A 31 -3.479 -3.413 7.584 1.00 0.00 C ATOM 452 SG CYS A 31 -4.152 -2.983 5.947 1.00 0.00 S ATOM 0 H CYS A 31 -1.895 -4.627 5.744 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.408 -4.947 8.644 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.290 -3.402 8.313 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.768 -2.644 7.886 1.00 0.00 H new ATOM 0 HG CYS A 31 -3.187 -2.951 5.076 1.00 0.00 H new ATOM 457 N GLN A 32 -3.527 -6.587 6.203 1.00 0.00 N ATOM 458 CA GLN A 32 -4.403 -7.669 5.770 1.00 0.00 C ATOM 459 C GLN A 32 -5.860 -7.220 5.761 1.00 0.00 C ATOM 460 O GLN A 32 -6.759 -7.992 6.095 1.00 0.00 O ATOM 461 CB GLN A 32 -4.237 -8.884 6.685 1.00 0.00 C ATOM 462 CG GLN A 32 -2.863 -9.530 6.596 1.00 0.00 C ATOM 463 CD GLN A 32 -1.742 -8.564 6.926 1.00 0.00 C ATOM 464 OE1 GLN A 32 -0.788 -8.418 6.162 1.00 0.00 O ATOM 465 NE2 GLN A 32 -1.852 -7.898 8.070 1.00 0.00 N ATOM 0 H GLN A 32 -2.720 -6.430 5.599 1.00 0.00 H new ATOM 0 HA GLN A 32 -4.122 -7.946 4.754 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.420 -8.580 7.716 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -4.995 -9.625 6.432 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.820 -10.378 7.279 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.715 -9.923 5.590 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.660 -8.050 8.673 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.128 -7.234 8.345 1.00 0.00 H new ATOM 474 N GLU A 33 -6.086 -5.967 5.378 1.00 0.00 N ATOM 475 CA GLU A 33 -7.435 -5.416 5.328 1.00 0.00 C ATOM 476 C GLU A 33 -8.170 -5.891 4.078 1.00 0.00 C ATOM 477 O GLU A 33 -7.583 -6.528 3.203 1.00 0.00 O ATOM 478 CB GLU A 33 -7.386 -3.887 5.354 1.00 0.00 C ATOM 479 CG GLU A 33 -7.389 -3.302 6.756 1.00 0.00 C ATOM 480 CD GLU A 33 -8.586 -3.749 7.572 1.00 0.00 C ATOM 481 OE1 GLU A 33 -9.710 -3.293 7.274 1.00 0.00 O ATOM 482 OE2 GLU A 33 -8.400 -4.553 8.509 1.00 0.00 O ATOM 0 H GLU A 33 -5.353 -5.315 5.098 1.00 0.00 H new ATOM 0 HA GLU A 33 -7.978 -5.770 6.204 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -6.490 -3.552 4.831 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -8.242 -3.495 4.804 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -6.474 -3.595 7.270 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -7.384 -2.214 6.692 1.00 0.00 H new ATOM 489 N SER A 34 -9.460 -5.576 4.001 1.00 0.00 N ATOM 490 CA SER A 34 -10.277 -5.974 2.861 1.00 0.00 C ATOM 491 C SER A 34 -10.142 -4.971 1.719 1.00 0.00 C ATOM 492 O SER A 34 -10.777 -3.916 1.725 1.00 0.00 O ATOM 493 CB SER A 34 -11.744 -6.096 3.277 1.00 0.00 C ATOM 494 OG SER A 34 -11.881 -6.893 4.440 1.00 0.00 O ATOM 0 H SER A 34 -9.961 -5.047 4.715 1.00 0.00 H new ATOM 0 HA SER A 34 -9.923 -6.944 2.513 1.00 0.00 H new ATOM 0 HB2 SER A 34 -12.156 -5.104 3.462 1.00 0.00 H new ATOM 0 HB3 SER A 34 -12.321 -6.534 2.462 1.00 0.00 H new ATOM 0 HG SER A 34 -12.828 -6.953 4.685 1.00 0.00 H new ATOM 500 N LEU A 35 -9.309 -5.308 0.741 1.00 0.00 N ATOM 501 CA LEU A 35 -9.089 -4.438 -0.410 1.00 0.00 C ATOM 502 C LEU A 35 -10.166 -4.651 -1.468 1.00 0.00 C ATOM 503 O LEU A 35 -9.902 -4.554 -2.666 1.00 0.00 O ATOM 504 CB LEU A 35 -7.707 -4.697 -1.013 1.00 0.00 C ATOM 505 CG LEU A 35 -6.529 -4.643 -0.039 1.00 0.00 C ATOM 506 CD1 LEU A 35 -5.363 -5.465 -0.567 1.00 0.00 C ATOM 507 CD2 LEU A 35 -6.103 -3.203 0.203 1.00 0.00 C ATOM 0 H LEU A 35 -8.775 -6.177 0.721 1.00 0.00 H new ATOM 0 HA LEU A 35 -9.142 -3.404 -0.068 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -7.717 -5.679 -1.486 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -7.534 -3.965 -1.802 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.848 -5.071 0.912 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -4.534 -5.415 0.139 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -5.675 -6.502 -0.688 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -5.044 -5.067 -1.530 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -5.264 -3.184 0.898 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -5.802 -2.749 -0.741 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -6.937 -2.643 0.626 1.00 0.00 H new ATOM 519 N GLY A 36 -11.383 -4.941 -1.017 1.00 0.00 N ATOM 520 CA GLY A 36 -12.483 -5.161 -1.938 1.00 0.00 C ATOM 521 C GLY A 36 -12.563 -4.093 -3.011 1.00 0.00 C ATOM 522 O GLY A 36 -12.111 -4.300 -4.137 1.00 0.00 O ATOM 0 H GLY A 36 -11.627 -5.027 -0.030 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -12.369 -6.137 -2.409 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -13.420 -5.183 -1.381 1.00 0.00 H new ATOM 526 N ARG A 37 -13.142 -2.949 -2.662 1.00 0.00 N ATOM 527 CA ARG A 37 -13.283 -1.845 -3.605 1.00 0.00 C ATOM 528 C ARG A 37 -11.940 -1.498 -4.240 1.00 0.00 C ATOM 529 O ARG A 37 -11.796 -1.515 -5.463 1.00 0.00 O ATOM 530 CB ARG A 37 -13.860 -0.616 -2.901 1.00 0.00 C ATOM 531 CG ARG A 37 -14.502 0.383 -3.849 1.00 0.00 C ATOM 532 CD ARG A 37 -13.498 1.417 -4.335 1.00 0.00 C ATOM 533 NE ARG A 37 -13.899 2.016 -5.604 1.00 0.00 N ATOM 534 CZ ARG A 37 -13.202 2.962 -6.224 1.00 0.00 C ATOM 535 NH1 ARG A 37 -12.073 3.413 -5.693 1.00 0.00 N ATOM 536 NH2 ARG A 37 -13.632 3.458 -7.377 1.00 0.00 N ATOM 0 H ARG A 37 -13.521 -2.762 -1.734 1.00 0.00 H new ATOM 0 HA ARG A 37 -13.968 -2.158 -4.393 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -14.602 -0.941 -2.172 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -13.064 -0.118 -2.346 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -14.924 -0.145 -4.704 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -15.328 0.885 -3.345 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -13.391 2.199 -3.583 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.521 0.948 -4.449 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.762 1.690 -6.039 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -11.739 3.033 -4.807 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -11.539 4.139 -6.171 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -14.499 3.113 -7.789 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -13.096 4.184 -7.852 1.00 0.00 H new ATOM 550 N LEU A 38 -10.958 -1.184 -3.402 1.00 0.00 N ATOM 551 CA LEU A 38 -9.626 -0.832 -3.881 1.00 0.00 C ATOM 552 C LEU A 38 -9.123 -1.856 -4.893 1.00 0.00 C ATOM 553 O LEU A 38 -9.456 -3.039 -4.811 1.00 0.00 O ATOM 554 CB LEU A 38 -8.650 -0.735 -2.707 1.00 0.00 C ATOM 555 CG LEU A 38 -8.759 0.523 -1.845 1.00 0.00 C ATOM 556 CD1 LEU A 38 -8.029 0.330 -0.525 1.00 0.00 C ATOM 557 CD2 LEU A 38 -8.208 1.730 -2.590 1.00 0.00 C ATOM 0 H LEU A 38 -11.059 -1.166 -2.387 1.00 0.00 H new ATOM 0 HA LEU A 38 -9.688 0.138 -4.375 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -8.797 -1.604 -2.066 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -7.635 -0.796 -3.099 1.00 0.00 H new ATOM 0 HG LEU A 38 -9.812 0.704 -1.631 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -8.117 1.235 0.075 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -8.469 -0.508 0.015 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.976 0.124 -0.718 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -8.294 2.616 -1.961 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -7.160 1.559 -2.835 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -8.775 1.881 -3.509 1.00 0.00 H new ATOM 569 N SER A 39 -8.319 -1.394 -5.844 1.00 0.00 N ATOM 570 CA SER A 39 -7.771 -2.270 -6.874 1.00 0.00 C ATOM 571 C SER A 39 -6.380 -2.762 -6.484 1.00 0.00 C ATOM 572 O SER A 39 -5.466 -1.978 -6.226 1.00 0.00 O ATOM 573 CB SER A 39 -7.707 -1.538 -8.215 1.00 0.00 C ATOM 574 OG SER A 39 -7.337 -2.420 -9.261 1.00 0.00 O ATOM 0 H SER A 39 -8.032 -0.418 -5.923 1.00 0.00 H new ATOM 0 HA SER A 39 -8.430 -3.133 -6.970 1.00 0.00 H new ATOM 0 HB2 SER A 39 -8.677 -1.093 -8.437 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.988 -0.721 -8.153 1.00 0.00 H new ATOM 0 HG SER A 39 -7.305 -1.928 -10.108 1.00 0.00 H new ATOM 580 N PRO A 40 -6.215 -4.092 -6.440 1.00 0.00 N ATOM 581 CA PRO A 40 -4.939 -4.720 -6.084 1.00 0.00 C ATOM 582 C PRO A 40 -3.876 -4.525 -7.160 1.00 0.00 C ATOM 583 O PRO A 40 -2.678 -4.564 -6.878 1.00 0.00 O ATOM 584 CB PRO A 40 -5.298 -6.202 -5.950 1.00 0.00 C ATOM 585 CG PRO A 40 -6.499 -6.380 -6.813 1.00 0.00 C ATOM 586 CD PRO A 40 -7.260 -5.086 -6.736 1.00 0.00 C ATOM 0 HA PRO A 40 -4.511 -4.287 -5.180 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.477 -6.839 -6.278 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -5.512 -6.465 -4.914 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -6.212 -6.603 -7.840 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -7.110 -7.213 -6.465 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.771 -4.864 -7.673 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -8.021 -5.113 -5.956 1.00 0.00 H new ATOM 594 N LYS A 41 -4.322 -4.314 -8.394 1.00 0.00 N ATOM 595 CA LYS A 41 -3.409 -4.111 -9.513 1.00 0.00 C ATOM 596 C LYS A 41 -2.502 -2.911 -9.264 1.00 0.00 C ATOM 597 O LYS A 41 -1.305 -3.064 -9.018 1.00 0.00 O ATOM 598 CB LYS A 41 -4.197 -3.908 -10.809 1.00 0.00 C ATOM 599 CG LYS A 41 -3.320 -3.611 -12.013 1.00 0.00 C ATOM 600 CD LYS A 41 -3.053 -2.122 -12.155 1.00 0.00 C ATOM 601 CE LYS A 41 -2.749 -1.746 -13.598 1.00 0.00 C ATOM 602 NZ LYS A 41 -2.537 -0.280 -13.755 1.00 0.00 N ATOM 0 H LYS A 41 -5.310 -4.279 -8.644 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.787 -5.001 -9.608 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -4.786 -4.803 -11.011 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -4.901 -3.087 -10.672 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.374 -4.143 -11.915 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -3.803 -3.983 -12.917 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.920 -1.561 -11.806 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.214 -1.839 -11.520 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.860 -2.280 -13.933 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.572 -2.065 -14.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.332 -0.064 -14.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.395 0.228 -13.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.736 0.020 -13.164 1.00 0.00 H new ATOM 616 N THR A 42 -3.079 -1.714 -9.327 1.00 0.00 N ATOM 617 CA THR A 42 -2.322 -0.488 -9.108 1.00 0.00 C ATOM 618 C THR A 42 -1.810 -0.407 -7.675 1.00 0.00 C ATOM 619 O THR A 42 -0.820 0.268 -7.397 1.00 0.00 O ATOM 620 CB THR A 42 -3.174 0.759 -9.409 1.00 0.00 C ATOM 621 OG1 THR A 42 -2.421 1.945 -9.134 1.00 0.00 O ATOM 622 CG2 THR A 42 -4.449 0.757 -8.578 1.00 0.00 C ATOM 0 H THR A 42 -4.068 -1.568 -9.528 1.00 0.00 H new ATOM 0 HA THR A 42 -1.474 -0.513 -9.792 1.00 0.00 H new ATOM 0 HB THR A 42 -3.447 0.739 -10.464 1.00 0.00 H new ATOM 0 HG1 THR A 42 -2.969 2.733 -9.329 1.00 0.00 H new ATOM 0 HG21 THR A 42 -5.034 1.647 -8.808 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.034 -0.132 -8.812 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.193 0.755 -7.519 1.00 0.00 H new ATOM 630 N ASN A 43 -2.492 -1.099 -6.768 1.00 0.00 N ATOM 631 CA ASN A 43 -2.105 -1.104 -5.361 1.00 0.00 C ATOM 632 C ASN A 43 -1.012 -2.137 -5.102 1.00 0.00 C ATOM 633 O ASN A 43 -1.065 -2.881 -4.122 1.00 0.00 O ATOM 634 CB ASN A 43 -3.320 -1.398 -4.478 1.00 0.00 C ATOM 635 CG ASN A 43 -4.336 -0.273 -4.500 1.00 0.00 C ATOM 636 OD1 ASN A 43 -4.115 0.767 -5.122 1.00 0.00 O ATOM 637 ND2 ASN A 43 -5.458 -0.475 -3.819 1.00 0.00 N ATOM 0 H ASN A 43 -3.315 -1.663 -6.981 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.714 -0.117 -5.113 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.795 -2.320 -4.814 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.989 -1.565 -3.453 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.178 0.247 -3.797 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -5.600 -1.352 -3.318 1.00 0.00 H new ATOM 644 N THR A 44 -0.020 -2.175 -5.986 1.00 0.00 N ATOM 645 CA THR A 44 1.086 -3.115 -5.854 1.00 0.00 C ATOM 646 C THR A 44 2.398 -2.387 -5.585 1.00 0.00 C ATOM 647 O THR A 44 2.901 -1.657 -6.439 1.00 0.00 O ATOM 648 CB THR A 44 1.242 -3.981 -7.118 1.00 0.00 C ATOM 649 OG1 THR A 44 0.059 -4.760 -7.328 1.00 0.00 O ATOM 650 CG2 THR A 44 2.447 -4.901 -6.999 1.00 0.00 C ATOM 0 H THR A 44 0.040 -1.565 -6.801 1.00 0.00 H new ATOM 0 HA THR A 44 0.852 -3.760 -5.007 1.00 0.00 H new ATOM 0 HB THR A 44 1.395 -3.317 -7.969 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.555 -4.270 -7.914 1.00 0.00 H new ATOM 0 HG21 THR A 44 2.536 -5.502 -7.904 1.00 0.00 H new ATOM 0 HG22 THR A 44 3.350 -4.304 -6.870 1.00 0.00 H new ATOM 0 HG23 THR A 44 2.320 -5.557 -6.138 1.00 0.00 H new ATOM 658 N CYS A 45 2.948 -2.591 -4.393 1.00 0.00 N ATOM 659 CA CYS A 45 4.203 -1.954 -4.011 1.00 0.00 C ATOM 660 C CYS A 45 5.308 -2.288 -5.008 1.00 0.00 C ATOM 661 O CYS A 45 5.753 -3.432 -5.098 1.00 0.00 O ATOM 662 CB CYS A 45 4.617 -2.397 -2.606 1.00 0.00 C ATOM 663 SG CYS A 45 6.284 -1.851 -2.116 1.00 0.00 S ATOM 0 H CYS A 45 2.545 -3.192 -3.675 1.00 0.00 H new ATOM 0 HA CYS A 45 4.050 -0.875 -4.014 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.894 -2.011 -1.887 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.572 -3.485 -2.551 1.00 0.00 H new ATOM 0 HG CYS A 45 6.853 -2.779 -1.405 1.00 0.00 H new ATOM 668 N ARG A 46 5.747 -1.280 -5.756 1.00 0.00 N ATOM 669 CA ARG A 46 6.799 -1.467 -6.748 1.00 0.00 C ATOM 670 C ARG A 46 8.085 -1.960 -6.090 1.00 0.00 C ATOM 671 O ARG A 46 8.986 -2.459 -6.762 1.00 0.00 O ATOM 672 CB ARG A 46 7.065 -0.157 -7.493 1.00 0.00 C ATOM 673 CG ARG A 46 5.807 0.500 -8.037 1.00 0.00 C ATOM 674 CD ARG A 46 6.140 1.635 -8.993 1.00 0.00 C ATOM 675 NE ARG A 46 4.972 2.070 -9.754 1.00 0.00 N ATOM 676 CZ ARG A 46 4.496 1.416 -10.807 1.00 0.00 C ATOM 677 NH1 ARG A 46 5.084 0.303 -11.222 1.00 0.00 N ATOM 678 NH2 ARG A 46 3.428 1.875 -11.448 1.00 0.00 N ATOM 0 H ARG A 46 5.390 -0.326 -5.694 1.00 0.00 H new ATOM 0 HA ARG A 46 6.463 -2.221 -7.460 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.566 0.539 -6.820 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.750 -0.351 -8.319 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.200 -0.245 -8.552 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.209 0.883 -7.210 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.540 2.478 -8.430 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.921 1.312 -9.681 1.00 0.00 H new ATOM 0 HE ARG A 46 4.496 2.923 -9.461 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.905 -0.053 -10.732 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.716 -0.197 -12.031 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.972 2.731 -11.132 1.00 0.00 H new ATOM 0 HH22 ARG A 46 3.063 1.372 -12.257 1.00 0.00 H new ATOM 692 N GLY A 47 8.162 -1.816 -4.771 1.00 0.00 N ATOM 693 CA GLY A 47 9.341 -2.250 -4.044 1.00 0.00 C ATOM 694 C GLY A 47 9.406 -3.757 -3.894 1.00 0.00 C ATOM 695 O GLY A 47 10.324 -4.400 -4.406 1.00 0.00 O ATOM 0 H GLY A 47 7.429 -1.406 -4.192 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.234 -1.901 -4.563 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.346 -1.789 -3.056 1.00 0.00 H new ATOM 699 N CYS A 48 8.432 -4.323 -3.190 1.00 0.00 N ATOM 700 CA CYS A 48 8.383 -5.764 -2.972 1.00 0.00 C ATOM 701 C CYS A 48 7.262 -6.400 -3.789 1.00 0.00 C ATOM 702 O CYS A 48 6.850 -7.528 -3.522 1.00 0.00 O ATOM 703 CB CYS A 48 8.183 -6.069 -1.486 1.00 0.00 C ATOM 704 SG CYS A 48 6.789 -5.176 -0.725 1.00 0.00 S ATOM 0 H CYS A 48 7.665 -3.806 -2.760 1.00 0.00 H new ATOM 0 HA CYS A 48 9.332 -6.189 -3.299 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.024 -7.140 -1.364 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.098 -5.819 -0.948 1.00 0.00 H new ATOM 0 HG CYS A 48 6.044 -6.014 -0.068 1.00 0.00 H new ATOM 709 N ASN A 49 6.774 -5.667 -4.784 1.00 0.00 N ATOM 710 CA ASN A 49 5.701 -6.159 -5.640 1.00 0.00 C ATOM 711 C ASN A 49 4.626 -6.863 -4.816 1.00 0.00 C ATOM 712 O ASN A 49 4.113 -7.910 -5.210 1.00 0.00 O ATOM 713 CB ASN A 49 6.259 -7.118 -6.694 1.00 0.00 C ATOM 714 CG ASN A 49 7.288 -6.456 -7.590 1.00 0.00 C ATOM 715 OD1 ASN A 49 8.423 -6.214 -7.177 1.00 0.00 O ATOM 716 ND2 ASN A 49 6.896 -6.159 -8.823 1.00 0.00 N ATOM 0 H ASN A 49 7.104 -4.731 -5.017 1.00 0.00 H new ATOM 0 HA ASN A 49 5.249 -5.303 -6.140 1.00 0.00 H new ATOM 0 HB2 ASN A 49 6.712 -7.976 -6.197 1.00 0.00 H new ATOM 0 HB3 ASN A 49 5.440 -7.499 -7.305 1.00 0.00 H new ATOM 0 HD21 ASN A 49 7.545 -5.712 -9.471 1.00 0.00 H new ATOM 0 HD22 ASN A 49 5.946 -6.378 -9.123 1.00 0.00 H new ATOM 723 N HIS A 50 4.291 -6.278 -3.670 1.00 0.00 N ATOM 724 CA HIS A 50 3.276 -6.848 -2.790 1.00 0.00 C ATOM 725 C HIS A 50 1.965 -6.076 -2.902 1.00 0.00 C ATOM 726 O HIS A 50 1.900 -5.032 -3.553 1.00 0.00 O ATOM 727 CB HIS A 50 3.765 -6.839 -1.341 1.00 0.00 C ATOM 728 CG HIS A 50 4.590 -8.036 -0.980 1.00 0.00 C ATOM 729 ND1 HIS A 50 5.638 -8.166 -0.134 1.00 0.00 N flip ATOM 730 CD2 HIS A 50 4.374 -9.288 -1.515 1.00 0.00 C flip ATOM 731 CE1 HIS A 50 6.031 -9.481 -0.171 1.00 0.00 C flip ATOM 732 NE2 HIS A 50 5.252 -10.137 -1.012 1.00 0.00 N flip ATOM 0 H HIS A 50 4.707 -5.411 -3.329 1.00 0.00 H new ATOM 0 HA HIS A 50 3.098 -7.878 -3.099 1.00 0.00 H new ATOM 0 HB2 HIS A 50 4.353 -5.938 -1.170 1.00 0.00 H new ATOM 0 HB3 HIS A 50 2.903 -6.788 -0.676 1.00 0.00 H new ATOM 0 HD2 HIS A 50 3.607 -9.536 -2.233 1.00 0.00 H new ATOM 0 HE1 HIS A 50 6.845 -9.909 0.395 1.00 0.00 H new ATOM 0 HE2 HIS A 50 5.317 -11.130 -1.235 1.00 0.00 H new ATOM 740 N LEU A 51 0.922 -6.596 -2.264 1.00 0.00 N ATOM 741 CA LEU A 51 -0.389 -5.957 -2.292 1.00 0.00 C ATOM 742 C LEU A 51 -0.662 -5.217 -0.987 1.00 0.00 C ATOM 743 O LEU A 51 -0.765 -5.829 0.076 1.00 0.00 O ATOM 744 CB LEU A 51 -1.481 -6.999 -2.539 1.00 0.00 C ATOM 745 CG LEU A 51 -2.914 -6.549 -2.252 1.00 0.00 C ATOM 746 CD1 LEU A 51 -3.294 -5.375 -3.141 1.00 0.00 C ATOM 747 CD2 LEU A 51 -3.885 -7.705 -2.449 1.00 0.00 C ATOM 0 H LEU A 51 0.959 -7.459 -1.721 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.396 -5.233 -3.107 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.423 -7.318 -3.580 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.266 -7.874 -1.925 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.971 -6.224 -1.213 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.317 -5.069 -2.922 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.618 -4.541 -2.952 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.220 -5.672 -4.187 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.900 -7.367 -2.241 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.825 -8.060 -3.478 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.626 -8.517 -1.770 1.00 0.00 H new ATOM 759 N VAL A 52 -0.779 -3.896 -1.074 1.00 0.00 N ATOM 760 CA VAL A 52 -1.044 -3.072 0.099 1.00 0.00 C ATOM 761 C VAL A 52 -2.083 -1.999 -0.205 1.00 0.00 C ATOM 762 O VAL A 52 -2.351 -1.691 -1.367 1.00 0.00 O ATOM 763 CB VAL A 52 0.241 -2.396 0.612 1.00 0.00 C ATOM 764 CG1 VAL A 52 0.990 -3.320 1.560 1.00 0.00 C ATOM 765 CG2 VAL A 52 1.127 -1.984 -0.554 1.00 0.00 C ATOM 0 H VAL A 52 -0.694 -3.373 -1.946 1.00 0.00 H new ATOM 0 HA VAL A 52 -1.429 -3.737 0.872 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.037 -1.498 1.163 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.895 -2.825 1.912 1.00 0.00 H new ATOM 0 HG12 VAL A 52 0.354 -3.561 2.412 1.00 0.00 H new ATOM 0 HG13 VAL A 52 1.259 -4.238 1.037 1.00 0.00 H new ATOM 0 HG21 VAL A 52 2.031 -1.508 -0.174 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.398 -2.866 -1.134 1.00 0.00 H new ATOM 0 HG23 VAL A 52 0.588 -1.283 -1.191 1.00 0.00 H new ATOM 775 N CYS A 53 -2.666 -1.432 0.846 1.00 0.00 N ATOM 776 CA CYS A 53 -3.676 -0.392 0.692 1.00 0.00 C ATOM 777 C CYS A 53 -3.027 0.963 0.429 1.00 0.00 C ATOM 778 O CYS A 53 -1.802 1.077 0.383 1.00 0.00 O ATOM 779 CB CYS A 53 -4.553 -0.315 1.944 1.00 0.00 C ATOM 780 SG CYS A 53 -3.644 0.113 3.463 1.00 0.00 S ATOM 0 H CYS A 53 -2.456 -1.676 1.814 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.298 -0.649 -0.165 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.336 0.426 1.781 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.048 -1.276 2.088 1.00 0.00 H new ATOM 0 HG CYS A 53 -4.470 0.156 4.466 1.00 0.00 H new ATOM 785 N ARG A 54 -3.856 1.987 0.256 1.00 0.00 N ATOM 786 CA ARG A 54 -3.363 3.334 -0.004 1.00 0.00 C ATOM 787 C ARG A 54 -2.978 4.032 1.297 1.00 0.00 C ATOM 788 O ARG A 54 -2.718 5.236 1.314 1.00 0.00 O ATOM 789 CB ARG A 54 -4.423 4.155 -0.742 1.00 0.00 C ATOM 790 CG ARG A 54 -4.859 3.540 -2.061 1.00 0.00 C ATOM 791 CD ARG A 54 -4.008 4.040 -3.218 1.00 0.00 C ATOM 792 NE ARG A 54 -4.569 5.242 -3.830 1.00 0.00 N ATOM 793 CZ ARG A 54 -5.558 5.222 -4.717 1.00 0.00 C ATOM 794 NH1 ARG A 54 -6.093 4.068 -5.092 1.00 0.00 N ATOM 795 NH2 ARG A 54 -6.014 6.358 -5.229 1.00 0.00 N ATOM 0 H ARG A 54 -4.872 1.909 0.291 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.475 3.254 -0.630 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -5.295 4.270 -0.098 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -4.031 5.155 -0.929 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -4.788 2.454 -1.998 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -5.906 3.781 -2.247 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -3.000 4.251 -2.862 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -3.922 3.256 -3.970 1.00 0.00 H new ATOM 0 HE ARG A 54 -4.180 6.146 -3.562 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -5.745 3.193 -4.699 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -6.852 4.055 -5.773 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -5.605 7.247 -4.942 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -6.773 6.342 -5.910 1.00 0.00 H new ATOM 809 N ASP A 55 -2.945 3.270 2.384 1.00 0.00 N ATOM 810 CA ASP A 55 -2.592 3.815 3.690 1.00 0.00 C ATOM 811 C ASP A 55 -1.248 3.268 4.162 1.00 0.00 C ATOM 812 O ASP A 55 -0.494 3.954 4.852 1.00 0.00 O ATOM 813 CB ASP A 55 -3.679 3.486 4.715 1.00 0.00 C ATOM 814 CG ASP A 55 -4.703 4.596 4.847 1.00 0.00 C ATOM 815 OD1 ASP A 55 -4.317 5.778 4.735 1.00 0.00 O ATOM 816 OD2 ASP A 55 -5.892 4.281 5.063 1.00 0.00 O ATOM 0 H ASP A 55 -3.158 2.273 2.387 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.510 4.898 3.594 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -4.182 2.564 4.424 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -3.217 3.304 5.685 1.00 0.00 H new ATOM 821 N CYS A 56 -0.955 2.027 3.785 1.00 0.00 N ATOM 822 CA CYS A 56 0.296 1.386 4.170 1.00 0.00 C ATOM 823 C CYS A 56 1.396 1.687 3.156 1.00 0.00 C ATOM 824 O CYS A 56 2.467 1.080 3.188 1.00 0.00 O ATOM 825 CB CYS A 56 0.101 -0.126 4.295 1.00 0.00 C ATOM 826 SG CYS A 56 -0.946 -0.628 5.698 1.00 0.00 S ATOM 0 H CYS A 56 -1.568 1.446 3.213 1.00 0.00 H new ATOM 0 HA CYS A 56 0.599 1.787 5.137 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -0.342 -0.502 3.373 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.077 -0.600 4.396 1.00 0.00 H new ATOM 0 HG CYS A 56 -2.198 -0.546 5.356 1.00 0.00 H new ATOM 831 N ARG A 57 1.123 2.627 2.257 1.00 0.00 N ATOM 832 CA ARG A 57 2.089 3.007 1.233 1.00 0.00 C ATOM 833 C ARG A 57 2.517 4.462 1.403 1.00 0.00 C ATOM 834 O ARG A 57 1.857 5.236 2.097 1.00 0.00 O ATOM 835 CB ARG A 57 1.494 2.799 -0.161 1.00 0.00 C ATOM 836 CG ARG A 57 0.064 3.298 -0.294 1.00 0.00 C ATOM 837 CD ARG A 57 -0.011 4.812 -0.172 1.00 0.00 C ATOM 838 NE ARG A 57 -1.082 5.374 -0.991 1.00 0.00 N ATOM 839 CZ ARG A 57 -1.290 6.678 -1.135 1.00 0.00 C ATOM 840 NH1 ARG A 57 -0.503 7.550 -0.519 1.00 0.00 N ATOM 841 NH2 ARG A 57 -2.285 7.113 -1.898 1.00 0.00 N ATOM 0 H ARG A 57 0.242 3.139 2.217 1.00 0.00 H new ATOM 0 HA ARG A 57 2.968 2.372 1.344 1.00 0.00 H new ATOM 0 HB2 ARG A 57 2.118 3.311 -0.893 1.00 0.00 H new ATOM 0 HB3 ARG A 57 1.523 1.737 -0.404 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -0.342 2.989 -1.257 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -0.556 2.839 0.476 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -0.171 5.084 0.871 1.00 0.00 H new ATOM 0 HD3 ARG A 57 0.942 5.248 -0.472 1.00 0.00 H new ATOM 0 HE ARG A 57 -1.704 4.730 -1.479 1.00 0.00 H new ATOM 0 HH11 ARG A 57 0.264 7.220 0.067 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -0.665 8.551 -0.631 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -2.891 6.446 -2.375 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -2.443 8.115 -2.008 1.00 0.00 H new ATOM 855 N ILE A 58 3.625 4.825 0.766 1.00 0.00 N ATOM 856 CA ILE A 58 4.140 6.186 0.847 1.00 0.00 C ATOM 857 C ILE A 58 4.443 6.743 -0.540 1.00 0.00 C ATOM 858 O ILE A 58 5.278 6.205 -1.266 1.00 0.00 O ATOM 859 CB ILE A 58 5.418 6.255 1.705 1.00 0.00 C ATOM 860 CG1 ILE A 58 5.111 5.853 3.149 1.00 0.00 C ATOM 861 CG2 ILE A 58 6.016 7.653 1.654 1.00 0.00 C ATOM 862 CD1 ILE A 58 5.303 4.377 3.419 1.00 0.00 C ATOM 0 H ILE A 58 4.183 4.196 0.188 1.00 0.00 H new ATOM 0 HA ILE A 58 3.363 6.789 1.317 1.00 0.00 H new ATOM 0 HB ILE A 58 6.148 5.554 1.300 1.00 0.00 H new ATOM 0 HG12 ILE A 58 5.753 6.423 3.821 1.00 0.00 H new ATOM 0 HG13 ILE A 58 4.082 6.126 3.383 1.00 0.00 H new ATOM 0 HG21 ILE A 58 6.918 7.685 2.265 1.00 0.00 H new ATOM 0 HG22 ILE A 58 6.267 7.904 0.623 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.292 8.372 2.037 1.00 0.00 H new ATOM 0 HD11 ILE A 58 5.068 4.164 4.462 1.00 0.00 H new ATOM 0 HD12 ILE A 58 4.642 3.800 2.773 1.00 0.00 H new ATOM 0 HD13 ILE A 58 6.338 4.102 3.217 1.00 0.00 H new ATOM 874 N GLN A 59 3.758 7.824 -0.900 1.00 0.00 N ATOM 875 CA GLN A 59 3.954 8.454 -2.200 1.00 0.00 C ATOM 876 C GLN A 59 5.339 9.087 -2.295 1.00 0.00 C ATOM 877 O GLN A 59 5.732 9.873 -1.435 1.00 0.00 O ATOM 878 CB GLN A 59 2.879 9.514 -2.444 1.00 0.00 C ATOM 879 CG GLN A 59 1.594 8.953 -3.031 1.00 0.00 C ATOM 880 CD GLN A 59 1.772 8.445 -4.449 1.00 0.00 C ATOM 881 OE1 GLN A 59 1.581 7.261 -4.725 1.00 0.00 O ATOM 882 NE2 GLN A 59 2.140 9.342 -5.356 1.00 0.00 N ATOM 0 H GLN A 59 3.063 8.281 -0.310 1.00 0.00 H new ATOM 0 HA GLN A 59 3.874 7.682 -2.965 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.651 10.012 -1.502 1.00 0.00 H new ATOM 0 HB3 GLN A 59 3.276 10.273 -3.118 1.00 0.00 H new ATOM 0 HG2 GLN A 59 1.236 8.139 -2.400 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.826 9.727 -3.020 1.00 0.00 H new ATOM 0 HE21 GLN A 59 2.287 10.313 -5.082 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.275 9.060 -6.327 1.00 0.00 H new ATOM 891 N GLU A 60 6.074 8.736 -3.346 1.00 0.00 N ATOM 892 CA GLU A 60 7.415 9.270 -3.552 1.00 0.00 C ATOM 893 C GLU A 60 7.382 10.487 -4.471 1.00 0.00 C ATOM 894 O GLU A 60 6.787 10.448 -5.549 1.00 0.00 O ATOM 895 CB GLU A 60 8.330 8.195 -4.143 1.00 0.00 C ATOM 896 CG GLU A 60 8.784 7.158 -3.130 1.00 0.00 C ATOM 897 CD GLU A 60 10.151 6.585 -3.454 1.00 0.00 C ATOM 898 OE1 GLU A 60 11.034 7.362 -3.873 1.00 0.00 O ATOM 899 OE2 GLU A 60 10.336 5.362 -3.289 1.00 0.00 O ATOM 0 H GLU A 60 5.764 8.085 -4.067 1.00 0.00 H new ATOM 0 HA GLU A 60 7.808 9.580 -2.583 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.807 7.692 -4.956 1.00 0.00 H new ATOM 0 HB3 GLU A 60 9.207 8.675 -4.577 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.810 7.611 -2.139 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.055 6.349 -3.092 1.00 0.00 H new ATOM 938 N THR A 64 6.562 7.248 -7.900 1.00 0.00 N ATOM 939 CA THR A 64 6.347 5.884 -7.432 1.00 0.00 C ATOM 940 C THR A 64 5.917 5.866 -5.969 1.00 0.00 C ATOM 941 O THR A 64 5.720 6.916 -5.358 1.00 0.00 O ATOM 942 CB THR A 64 7.618 5.029 -7.592 1.00 0.00 C ATOM 943 OG1 THR A 64 8.685 5.588 -6.818 1.00 0.00 O ATOM 944 CG2 THR A 64 8.033 4.946 -9.053 1.00 0.00 C ATOM 0 HA THR A 64 5.553 5.460 -8.047 1.00 0.00 H new ATOM 0 HB THR A 64 7.400 4.022 -7.235 1.00 0.00 H new ATOM 0 HG1 THR A 64 8.534 6.549 -6.699 1.00 0.00 H new ATOM 0 HG21 THR A 64 8.933 4.337 -9.142 1.00 0.00 H new ATOM 0 HG22 THR A 64 7.230 4.493 -9.634 1.00 0.00 H new ATOM 0 HG23 THR A 64 8.234 5.948 -9.432 1.00 0.00 H new ATOM 952 N TRP A 65 5.775 4.668 -5.415 1.00 0.00 N ATOM 953 CA TRP A 65 5.369 4.514 -4.022 1.00 0.00 C ATOM 954 C TRP A 65 5.735 3.130 -3.498 1.00 0.00 C ATOM 955 O TRP A 65 5.886 2.184 -4.271 1.00 0.00 O ATOM 956 CB TRP A 65 3.863 4.745 -3.880 1.00 0.00 C ATOM 957 CG TRP A 65 3.035 3.655 -4.490 1.00 0.00 C ATOM 958 CD1 TRP A 65 2.432 3.672 -5.715 1.00 0.00 C ATOM 959 CD2 TRP A 65 2.718 2.389 -3.902 1.00 0.00 C ATOM 960 NE1 TRP A 65 1.758 2.492 -5.924 1.00 0.00 N ATOM 961 CE2 TRP A 65 1.919 1.688 -4.827 1.00 0.00 C ATOM 962 CE3 TRP A 65 3.032 1.778 -2.685 1.00 0.00 C ATOM 963 CZ2 TRP A 65 1.431 0.409 -4.570 1.00 0.00 C ATOM 964 CZ3 TRP A 65 2.547 0.509 -2.432 1.00 0.00 C ATOM 965 CH2 TRP A 65 1.754 -0.165 -3.371 1.00 0.00 C ATOM 0 H TRP A 65 5.935 3.789 -5.908 1.00 0.00 H new ATOM 0 HA TRP A 65 5.901 5.258 -3.430 1.00 0.00 H new ATOM 0 HB2 TRP A 65 3.614 4.832 -2.822 1.00 0.00 H new ATOM 0 HB3 TRP A 65 3.603 5.694 -4.348 1.00 0.00 H new ATOM 0 HD1 TRP A 65 2.478 4.492 -6.417 1.00 0.00 H new ATOM 0 HE1 TRP A 65 1.225 2.254 -6.760 1.00 0.00 H new ATOM 0 HE3 TRP A 65 3.643 2.289 -1.955 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 0.819 -0.111 -5.292 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 2.783 0.028 -1.494 1.00 0.00 H new ATOM 0 HH2 TRP A 65 1.391 -1.156 -3.144 1.00 0.00 H new ATOM 976 N ARG A 66 5.875 3.018 -2.182 1.00 0.00 N ATOM 977 CA ARG A 66 6.225 1.749 -1.555 1.00 0.00 C ATOM 978 C ARG A 66 5.516 1.592 -0.213 1.00 0.00 C ATOM 979 O ARG A 66 4.970 2.553 0.329 1.00 0.00 O ATOM 980 CB ARG A 66 7.739 1.652 -1.359 1.00 0.00 C ATOM 981 CG ARG A 66 8.466 1.021 -2.535 1.00 0.00 C ATOM 982 CD ARG A 66 9.974 1.062 -2.345 1.00 0.00 C ATOM 983 NE ARG A 66 10.689 0.952 -3.613 1.00 0.00 N ATOM 984 CZ ARG A 66 11.973 0.624 -3.707 1.00 0.00 C ATOM 985 NH1 ARG A 66 12.679 0.373 -2.613 1.00 0.00 N ATOM 986 NH2 ARG A 66 12.553 0.545 -4.898 1.00 0.00 N ATOM 0 H ARG A 66 5.751 3.791 -1.528 1.00 0.00 H new ATOM 0 HA ARG A 66 5.899 0.945 -2.215 1.00 0.00 H new ATOM 0 HB2 ARG A 66 8.140 2.651 -1.189 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.944 1.069 -0.461 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.141 -0.013 -2.653 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.199 1.545 -3.453 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.252 1.994 -1.852 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.278 0.249 -1.686 1.00 0.00 H new ATOM 0 HE ARG A 66 10.175 1.137 -4.474 1.00 0.00 H new ATOM 0 HH11 ARG A 66 12.236 0.431 -1.696 1.00 0.00 H new ATOM 0 HH12 ARG A 66 13.665 0.121 -2.689 1.00 0.00 H new ATOM 0 HH21 ARG A 66 12.013 0.736 -5.742 1.00 0.00 H new ATOM 0 HH22 ARG A 66 13.539 0.293 -4.969 1.00 0.00 H new ATOM 1000 N CYS A 67 5.529 0.373 0.318 1.00 0.00 N ATOM 1001 CA CYS A 67 4.887 0.089 1.595 1.00 0.00 C ATOM 1002 C CYS A 67 5.679 0.698 2.749 1.00 0.00 C ATOM 1003 O CYS A 67 6.873 0.968 2.623 1.00 0.00 O ATOM 1004 CB CYS A 67 4.752 -1.422 1.796 1.00 0.00 C ATOM 1005 SG CYS A 67 6.342 -2.309 1.857 1.00 0.00 S ATOM 0 H CYS A 67 5.977 -0.433 -0.117 1.00 0.00 H new ATOM 0 HA CYS A 67 3.894 0.538 1.582 1.00 0.00 H new ATOM 0 HB2 CYS A 67 4.209 -1.607 2.723 1.00 0.00 H new ATOM 0 HB3 CYS A 67 4.150 -1.833 0.986 1.00 0.00 H new ATOM 0 HG CYS A 67 6.357 -3.237 0.947 1.00 0.00 H new ATOM 1010 N LYS A 68 5.005 0.911 3.874 1.00 0.00 N ATOM 1011 CA LYS A 68 5.643 1.487 5.052 1.00 0.00 C ATOM 1012 C LYS A 68 6.956 0.774 5.361 1.00 0.00 C ATOM 1013 O LYS A 68 7.967 1.413 5.655 1.00 0.00 O ATOM 1014 CB LYS A 68 4.706 1.400 6.259 1.00 0.00 C ATOM 1015 CG LYS A 68 3.333 1.997 6.007 1.00 0.00 C ATOM 1016 CD LYS A 68 2.566 2.198 7.303 1.00 0.00 C ATOM 1017 CE LYS A 68 1.634 3.398 7.219 1.00 0.00 C ATOM 1018 NZ LYS A 68 0.700 3.457 8.377 1.00 0.00 N ATOM 0 H LYS A 68 4.016 0.693 3.995 1.00 0.00 H new ATOM 0 HA LYS A 68 5.859 2.535 4.843 1.00 0.00 H new ATOM 0 HB2 LYS A 68 4.591 0.354 6.545 1.00 0.00 H new ATOM 0 HB3 LYS A 68 5.166 1.913 7.104 1.00 0.00 H new ATOM 0 HG2 LYS A 68 3.439 2.953 5.494 1.00 0.00 H new ATOM 0 HG3 LYS A 68 2.766 1.342 5.346 1.00 0.00 H new ATOM 0 HD2 LYS A 68 1.988 1.302 7.527 1.00 0.00 H new ATOM 0 HD3 LYS A 68 3.268 2.338 8.125 1.00 0.00 H new ATOM 0 HE2 LYS A 68 2.224 4.314 7.181 1.00 0.00 H new ATOM 0 HE3 LYS A 68 1.061 3.349 6.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 0.082 4.288 8.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 0.119 2.595 8.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 1.245 3.530 9.260 1.00 0.00 H new ATOM 1032 N VAL A 69 6.934 -0.553 5.293 1.00 0.00 N ATOM 1033 CA VAL A 69 8.124 -1.352 5.564 1.00 0.00 C ATOM 1034 C VAL A 69 9.234 -1.040 4.567 1.00 0.00 C ATOM 1035 O VAL A 69 10.417 -1.076 4.907 1.00 0.00 O ATOM 1036 CB VAL A 69 7.811 -2.859 5.511 1.00 0.00 C ATOM 1037 CG1 VAL A 69 9.037 -3.673 5.896 1.00 0.00 C ATOM 1038 CG2 VAL A 69 6.635 -3.191 6.418 1.00 0.00 C ATOM 0 H VAL A 69 6.106 -1.098 5.053 1.00 0.00 H new ATOM 0 HA VAL A 69 8.458 -1.092 6.568 1.00 0.00 H new ATOM 0 HB VAL A 69 7.537 -3.120 4.489 1.00 0.00 H new ATOM 0 HG11 VAL A 69 8.797 -4.735 5.853 1.00 0.00 H new ATOM 0 HG12 VAL A 69 9.850 -3.456 5.203 1.00 0.00 H new ATOM 0 HG13 VAL A 69 9.344 -3.411 6.909 1.00 0.00 H new ATOM 0 HG21 VAL A 69 6.428 -4.260 6.368 1.00 0.00 H new ATOM 0 HG22 VAL A 69 6.878 -2.916 7.444 1.00 0.00 H new ATOM 0 HG23 VAL A 69 5.756 -2.635 6.092 1.00 0.00 H new ATOM 1048 N CYS A 70 8.846 -0.732 3.334 1.00 0.00 N ATOM 1049 CA CYS A 70 9.808 -0.413 2.286 1.00 0.00 C ATOM 1050 C CYS A 70 10.260 1.041 2.388 1.00 0.00 C ATOM 1051 O CYS A 70 11.421 1.321 2.687 1.00 0.00 O ATOM 1052 CB CYS A 70 9.197 -0.672 0.908 1.00 0.00 C ATOM 1053 SG CYS A 70 9.384 -2.388 0.323 1.00 0.00 S ATOM 0 H CYS A 70 7.871 -0.697 3.036 1.00 0.00 H new ATOM 0 HA CYS A 70 10.678 -1.057 2.417 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.136 -0.424 0.940 1.00 0.00 H new ATOM 0 HB3 CYS A 70 9.660 -0.000 0.185 1.00 0.00 H new ATOM 0 HG CYS A 70 8.392 -3.106 0.760 1.00 0.00 H new ATOM 1058 N SER A 71 9.335 1.962 2.137 1.00 0.00 N ATOM 1059 CA SER A 71 9.639 3.387 2.197 1.00 0.00 C ATOM 1060 C SER A 71 10.208 3.764 3.562 1.00 0.00 C ATOM 1061 O SER A 71 11.158 4.541 3.658 1.00 0.00 O ATOM 1062 CB SER A 71 8.383 4.211 1.911 1.00 0.00 C ATOM 1063 OG SER A 71 8.552 5.558 2.318 1.00 0.00 O ATOM 0 H SER A 71 8.369 1.747 1.890 1.00 0.00 H new ATOM 0 HA SER A 71 10.389 3.605 1.437 1.00 0.00 H new ATOM 0 HB2 SER A 71 8.156 4.176 0.845 1.00 0.00 H new ATOM 0 HB3 SER A 71 7.531 3.774 2.433 1.00 0.00 H new ATOM 0 HG SER A 71 8.294 6.156 1.585 1.00 0.00 H new