USER MOD reduce.3.24.130724 H: found=0, std=0, add=446, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 434 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 43 HIS : no HD1:sc= 0 X(o=1.2,f=1.2) USER MOD Set 1.2: A 57 SER OG : rot -61:sc= 1.23 USER MOD Set 2.1: A 45 CYS SG : rot 141:sc= 1.08 USER MOD Set 2.2: A 47 ASN : amide:sc= -0.976 X(o=0.17,f=-0.24) USER MOD Set 2.3: A 48 CYS SG : rot -51:sc= 1.03 USER MOD Set 2.4: A 50 HIS : no HD1:sc= -0.763 K(o=0.17,f=0.92) USER MOD Set 2.5: A 73 CYS SG : rot -126:sc= 0.00901 USER MOD Set 2.6: A 76 CYS SG : rot 149:sc= -0.215 USER MOD Set 3.1: A 29 CYS SG : rot -159:sc= 0.216 USER MOD Set 3.2: A 31 GLN : amide:sc= -0.0321 X(o=0.74,f=0.75) USER MOD Set 3.3: A 32 CYS SG : rot -133:sc= -0.205 USER MOD Set 3.4: A 53 CYS SG : rot 179:sc= 0.487 USER MOD Set 3.5: A 55 THR OG1 : rot 180:sc= 0 USER MOD Set 3.6: A 56 CYS SG : rot 84:sc= 0.273 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= -1.39 K(o=-1.4,f=-5.1!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0.0735 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.0115) USER MOD Single : A 44 HIS : no HD1:sc= -0.0614 K(o=-0.061,f=-0.58) USER MOD Single : A 54 ASN : amide:sc= -0.163 K(o=-0.16,f=-1.3) USER MOD Single : A 58 SER OG : rot 180:sc= 0.0204 USER MOD Single : A 59 ASN : amide:sc= -0.671 X(o=-0.67,f=-0.66) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 77 HIS : no HD1:sc= -0.988 K(o=-0.99,f=-0.29) USER MOD Single : A 78 THR OG1 : rot 83:sc= 0.0225 USER MOD Single : A 82 GLN : amide:sc= -0.0725 X(o=-0.073,f=0) USER MOD ----------------------------------------------------------------- ATOM 358 N ALA A 26 1.942 12.867 9.224 1.00 0.00 N ATOM 359 CA ALA A 26 2.385 11.496 9.000 1.00 0.00 C ATOM 360 C ALA A 26 3.875 11.446 8.678 1.00 0.00 C ATOM 361 O ALA A 26 4.276 11.586 7.522 1.00 0.00 O ATOM 362 CB ALA A 26 1.578 10.857 7.879 1.00 0.00 C ATOM 0 HA ALA A 26 2.220 10.932 9.918 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.919 9.834 7.723 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.522 10.850 8.149 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.714 11.429 6.961 1.00 0.00 H new ATOM 368 N THR A 27 4.692 11.244 9.707 1.00 0.00 N ATOM 369 CA THR A 27 6.137 11.177 9.534 1.00 0.00 C ATOM 370 C THR A 27 6.587 9.757 9.210 1.00 0.00 C ATOM 371 O THR A 27 7.536 9.553 8.452 1.00 0.00 O ATOM 372 CB THR A 27 6.878 11.663 10.794 1.00 0.00 C ATOM 373 OG1 THR A 27 6.083 12.633 11.485 1.00 0.00 O ATOM 374 CG2 THR A 27 8.224 12.270 10.430 1.00 0.00 C ATOM 0 H THR A 27 4.377 11.124 10.670 1.00 0.00 H new ATOM 0 HA THR A 27 6.385 11.833 8.700 1.00 0.00 H new ATOM 0 HB THR A 27 7.049 10.804 11.443 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.560 12.936 12.286 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.729 12.606 11.336 1.00 0.00 H new ATOM 0 HG22 THR A 27 8.838 11.521 9.929 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.072 13.119 9.763 1.00 0.00 H new ATOM 382 N HIS A 28 5.899 8.777 9.788 1.00 0.00 N ATOM 383 CA HIS A 28 6.228 7.375 9.559 1.00 0.00 C ATOM 384 C HIS A 28 4.969 6.561 9.275 1.00 0.00 C ATOM 385 O HIS A 28 3.851 7.030 9.493 1.00 0.00 O ATOM 386 CB HIS A 28 6.959 6.796 10.771 1.00 0.00 C ATOM 387 CG HIS A 28 8.327 7.372 10.976 1.00 0.00 C ATOM 388 ND1 HIS A 28 8.548 8.703 11.259 1.00 0.00 N ATOM 389 CD2 HIS A 28 9.548 6.789 10.938 1.00 0.00 C ATOM 390 CE1 HIS A 28 9.846 8.915 11.386 1.00 0.00 C ATOM 391 NE2 HIS A 28 10.475 7.769 11.196 1.00 0.00 N ATOM 0 H HIS A 28 5.111 8.928 10.418 1.00 0.00 H new ATOM 0 HA HIS A 28 6.881 7.319 8.688 1.00 0.00 H new ATOM 0 HB2 HIS A 28 6.361 6.974 11.665 1.00 0.00 H new ATOM 0 HB3 HIS A 28 7.042 5.716 10.653 1.00 0.00 H new ATOM 0 HD2 HIS A 28 9.755 5.747 10.741 1.00 0.00 H new ATOM 0 HE1 HIS A 28 10.313 9.863 11.607 1.00 0.00 H new ATOM 0 HE2 HIS A 28 11.485 7.634 11.235 1.00 0.00 H new ATOM 399 N CYS A 29 5.157 5.340 8.785 1.00 0.00 N ATOM 400 CA CYS A 29 4.037 4.462 8.469 1.00 0.00 C ATOM 401 C CYS A 29 3.266 4.088 9.731 1.00 0.00 C ATOM 402 O CYS A 29 3.781 4.205 10.843 1.00 0.00 O ATOM 403 CB CYS A 29 4.537 3.196 7.770 1.00 0.00 C ATOM 404 SG CYS A 29 3.274 2.356 6.761 1.00 0.00 S ATOM 0 H CYS A 29 6.075 4.936 8.598 1.00 0.00 H new ATOM 0 HA CYS A 29 3.365 4.998 7.799 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.382 3.455 7.133 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.907 2.500 8.523 1.00 0.00 H new ATOM 0 HG CYS A 29 3.615 1.114 6.585 1.00 0.00 H new ATOM 409 N ARG A 30 2.028 3.639 9.550 1.00 0.00 N ATOM 410 CA ARG A 30 1.185 3.249 10.674 1.00 0.00 C ATOM 411 C ARG A 30 1.011 1.734 10.723 1.00 0.00 C ATOM 412 O ARG A 30 0.015 1.231 11.243 1.00 0.00 O ATOM 413 CB ARG A 30 -0.183 3.927 10.572 1.00 0.00 C ATOM 414 CG ARG A 30 -0.933 3.987 11.893 1.00 0.00 C ATOM 415 CD ARG A 30 -0.601 5.254 12.665 1.00 0.00 C ATOM 416 NE ARG A 30 -0.284 4.975 14.063 1.00 0.00 N ATOM 417 CZ ARG A 30 -1.186 4.588 14.958 1.00 0.00 C ATOM 418 NH1 ARG A 30 -2.454 4.433 14.602 1.00 0.00 N ATOM 419 NH2 ARG A 30 -0.820 4.353 16.212 1.00 0.00 N ATOM 0 H ARG A 30 1.587 3.536 8.636 1.00 0.00 H new ATOM 0 HA ARG A 30 1.675 3.571 11.593 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.050 4.940 10.193 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -0.791 3.392 9.843 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.006 3.944 11.706 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.680 3.115 12.496 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.245 5.754 12.194 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.446 5.941 12.615 1.00 0.00 H new ATOM 0 HE ARG A 30 0.683 5.083 14.369 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.739 4.611 13.639 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.145 4.136 15.291 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.155 4.470 16.489 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.513 4.056 16.899 1.00 0.00 H new ATOM 433 N GLN A 31 1.987 1.014 10.179 1.00 0.00 N ATOM 434 CA GLN A 31 1.941 -0.444 10.161 1.00 0.00 C ATOM 435 C GLN A 31 3.343 -1.034 10.258 1.00 0.00 C ATOM 436 O GLN A 31 3.663 -1.747 11.210 1.00 0.00 O ATOM 437 CB GLN A 31 1.254 -0.937 8.886 1.00 0.00 C ATOM 438 CG GLN A 31 1.086 -2.447 8.830 1.00 0.00 C ATOM 439 CD GLN A 31 0.092 -2.885 7.773 1.00 0.00 C ATOM 440 OE1 GLN A 31 -1.118 -2.741 7.944 1.00 0.00 O ATOM 441 NE2 GLN A 31 0.600 -3.423 6.670 1.00 0.00 N ATOM 0 H GLN A 31 2.818 1.416 9.745 1.00 0.00 H new ATOM 0 HA GLN A 31 1.367 -0.775 11.026 1.00 0.00 H new ATOM 0 HB2 GLN A 31 0.273 -0.468 8.807 1.00 0.00 H new ATOM 0 HB3 GLN A 31 1.834 -0.612 8.022 1.00 0.00 H new ATOM 0 HG2 GLN A 31 2.052 -2.909 8.628 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.757 -2.809 9.804 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.610 -3.523 6.570 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.020 -3.736 5.923 1.00 0.00 H new ATOM 450 N CYS A 32 4.177 -0.734 9.268 1.00 0.00 N ATOM 451 CA CYS A 32 5.545 -1.235 9.241 1.00 0.00 C ATOM 452 C CYS A 32 6.451 -0.394 10.136 1.00 0.00 C ATOM 453 O CYS A 32 7.470 -0.873 10.630 1.00 0.00 O ATOM 454 CB CYS A 32 6.083 -1.235 7.809 1.00 0.00 C ATOM 455 SG CYS A 32 6.406 0.427 7.136 1.00 0.00 S ATOM 0 H CYS A 32 3.928 -0.145 8.473 1.00 0.00 H new ATOM 0 HA CYS A 32 5.538 -2.257 9.619 1.00 0.00 H new ATOM 0 HB2 CYS A 32 7.007 -1.813 7.779 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.367 -1.744 7.163 1.00 0.00 H new ATOM 0 HG CYS A 32 5.902 0.517 5.941 1.00 0.00 H new ATOM 460 N GLU A 33 6.069 0.864 10.339 1.00 0.00 N ATOM 461 CA GLU A 33 6.847 1.772 11.173 1.00 0.00 C ATOM 462 C GLU A 33 8.230 2.011 10.575 1.00 0.00 C ATOM 463 O GLU A 33 9.250 1.756 11.216 1.00 0.00 O ATOM 464 CB GLU A 33 6.983 1.208 12.590 1.00 0.00 C ATOM 465 CG GLU A 33 7.390 2.247 13.621 1.00 0.00 C ATOM 466 CD GLU A 33 7.344 1.710 15.039 1.00 0.00 C ATOM 467 OE1 GLU A 33 7.748 0.546 15.245 1.00 0.00 O ATOM 468 OE2 GLU A 33 6.904 2.453 15.941 1.00 0.00 O ATOM 0 H GLU A 33 5.227 1.276 9.938 1.00 0.00 H new ATOM 0 HA GLU A 33 6.320 2.725 11.217 1.00 0.00 H new ATOM 0 HB2 GLU A 33 6.033 0.765 12.888 1.00 0.00 H new ATOM 0 HB3 GLU A 33 7.721 0.406 12.584 1.00 0.00 H new ATOM 0 HG2 GLU A 33 8.399 2.596 13.401 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.730 3.110 13.542 1.00 0.00 H new ATOM 475 N LYS A 34 8.257 2.503 9.341 1.00 0.00 N ATOM 476 CA LYS A 34 9.513 2.778 8.654 1.00 0.00 C ATOM 477 C LYS A 34 9.534 4.202 8.106 1.00 0.00 C ATOM 478 O LYS A 34 8.558 4.662 7.515 1.00 0.00 O ATOM 479 CB LYS A 34 9.725 1.779 7.514 1.00 0.00 C ATOM 480 CG LYS A 34 9.961 0.356 7.988 1.00 0.00 C ATOM 481 CD LYS A 34 11.275 -0.196 7.460 1.00 0.00 C ATOM 482 CE LYS A 34 11.367 -1.701 7.659 1.00 0.00 C ATOM 483 NZ LYS A 34 12.764 -2.196 7.514 1.00 0.00 N ATOM 0 H LYS A 34 7.422 2.720 8.796 1.00 0.00 H new ATOM 0 HA LYS A 34 10.323 2.673 9.376 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.852 1.795 6.861 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.577 2.100 6.915 1.00 0.00 H new ATOM 0 HG2 LYS A 34 9.966 0.330 9.078 1.00 0.00 H new ATOM 0 HG3 LYS A 34 9.139 -0.280 7.658 1.00 0.00 H new ATOM 0 HD2 LYS A 34 11.370 0.038 6.400 1.00 0.00 H new ATOM 0 HD3 LYS A 34 12.106 0.291 7.969 1.00 0.00 H new ATOM 0 HE2 LYS A 34 10.991 -1.960 8.649 1.00 0.00 H new ATOM 0 HE3 LYS A 34 10.727 -2.203 6.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 12.784 -3.226 7.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 13.115 -1.972 6.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 13.370 -1.736 8.223 1.00 0.00 H new ATOM 497 N GLU A 35 10.652 4.893 8.308 1.00 0.00 N ATOM 498 CA GLU A 35 10.797 6.264 7.833 1.00 0.00 C ATOM 499 C GLU A 35 10.501 6.357 6.339 1.00 0.00 C ATOM 500 O GLU A 35 11.014 5.570 5.543 1.00 0.00 O ATOM 501 CB GLU A 35 12.210 6.778 8.117 1.00 0.00 C ATOM 502 CG GLU A 35 12.418 8.232 7.730 1.00 0.00 C ATOM 503 CD GLU A 35 13.868 8.553 7.421 1.00 0.00 C ATOM 504 OE1 GLU A 35 14.739 7.714 7.733 1.00 0.00 O ATOM 505 OE2 GLU A 35 14.131 9.641 6.868 1.00 0.00 O ATOM 0 H GLU A 35 11.469 4.526 8.796 1.00 0.00 H new ATOM 0 HA GLU A 35 10.078 6.885 8.367 1.00 0.00 H new ATOM 0 HB2 GLU A 35 12.424 6.659 9.179 1.00 0.00 H new ATOM 0 HB3 GLU A 35 12.928 6.161 7.576 1.00 0.00 H new ATOM 0 HG2 GLU A 35 11.805 8.463 6.859 1.00 0.00 H new ATOM 0 HG3 GLU A 35 12.073 8.873 8.541 1.00 0.00 H new ATOM 512 N PHE A 36 9.669 7.324 5.966 1.00 0.00 N ATOM 513 CA PHE A 36 9.302 7.520 4.568 1.00 0.00 C ATOM 514 C PHE A 36 10.461 8.123 3.781 1.00 0.00 C ATOM 515 O PHE A 36 11.000 9.166 4.151 1.00 0.00 O ATOM 516 CB PHE A 36 8.073 8.426 4.464 1.00 0.00 C ATOM 517 CG PHE A 36 6.780 7.717 4.747 1.00 0.00 C ATOM 518 CD1 PHE A 36 6.285 6.771 3.864 1.00 0.00 C ATOM 519 CD2 PHE A 36 6.059 7.996 5.897 1.00 0.00 C ATOM 520 CE1 PHE A 36 5.094 6.118 4.121 1.00 0.00 C ATOM 521 CE2 PHE A 36 4.868 7.345 6.160 1.00 0.00 C ATOM 522 CZ PHE A 36 4.386 6.405 5.272 1.00 0.00 C ATOM 0 H PHE A 36 9.236 7.984 6.612 1.00 0.00 H new ATOM 0 HA PHE A 36 9.064 6.546 4.140 1.00 0.00 H new ATOM 0 HB2 PHE A 36 8.183 9.256 5.162 1.00 0.00 H new ATOM 0 HB3 PHE A 36 8.031 8.855 3.463 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.836 6.541 2.964 1.00 0.00 H new ATOM 0 HD2 PHE A 36 6.432 8.730 6.596 1.00 0.00 H new ATOM 0 HE1 PHE A 36 4.718 5.385 3.423 1.00 0.00 H new ATOM 0 HE2 PHE A 36 4.315 7.572 7.060 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.457 5.894 5.477 1.00 0.00 H new ATOM 532 N SER A 37 10.840 7.459 2.694 1.00 0.00 N ATOM 533 CA SER A 37 11.938 7.926 1.856 1.00 0.00 C ATOM 534 C SER A 37 11.441 8.284 0.459 1.00 0.00 C ATOM 535 O SER A 37 10.242 8.234 0.183 1.00 0.00 O ATOM 536 CB SER A 37 13.028 6.856 1.764 1.00 0.00 C ATOM 537 OG SER A 37 14.270 7.425 1.386 1.00 0.00 O ATOM 0 H SER A 37 10.403 6.595 2.373 1.00 0.00 H new ATOM 0 HA SER A 37 12.357 8.822 2.314 1.00 0.00 H new ATOM 0 HB2 SER A 37 13.132 6.354 2.726 1.00 0.00 H new ATOM 0 HB3 SER A 37 12.736 6.097 1.039 1.00 0.00 H new ATOM 0 HG SER A 37 14.950 6.721 1.336 1.00 0.00 H new ATOM 543 N ILE A 38 12.371 8.645 -0.418 1.00 0.00 N ATOM 544 CA ILE A 38 12.029 9.011 -1.787 1.00 0.00 C ATOM 545 C ILE A 38 11.453 7.820 -2.546 1.00 0.00 C ATOM 546 O ILE A 38 10.419 7.932 -3.205 1.00 0.00 O ATOM 547 CB ILE A 38 13.254 9.547 -2.550 1.00 0.00 C ATOM 548 CG1 ILE A 38 13.894 10.705 -1.781 1.00 0.00 C ATOM 549 CG2 ILE A 38 12.855 9.991 -3.949 1.00 0.00 C ATOM 550 CD1 ILE A 38 12.980 11.898 -1.613 1.00 0.00 C ATOM 0 H ILE A 38 13.367 8.692 -0.205 1.00 0.00 H new ATOM 0 HA ILE A 38 11.278 9.798 -1.725 1.00 0.00 H new ATOM 0 HB ILE A 38 13.987 8.745 -2.640 1.00 0.00 H new ATOM 0 HG12 ILE A 38 14.201 10.351 -0.797 1.00 0.00 H new ATOM 0 HG13 ILE A 38 14.798 11.021 -2.302 1.00 0.00 H new ATOM 0 HG21 ILE A 38 13.732 10.367 -4.475 1.00 0.00 H new ATOM 0 HG22 ILE A 38 12.440 9.144 -4.495 1.00 0.00 H new ATOM 0 HG23 ILE A 38 12.107 10.780 -3.881 1.00 0.00 H new ATOM 0 HD11 ILE A 38 13.500 12.680 -1.059 1.00 0.00 H new ATOM 0 HD12 ILE A 38 12.693 12.278 -2.594 1.00 0.00 H new ATOM 0 HD13 ILE A 38 12.087 11.598 -1.065 1.00 0.00 H new ATOM 562 N SER A 39 12.129 6.680 -2.448 1.00 0.00 N ATOM 563 CA SER A 39 11.686 5.468 -3.127 1.00 0.00 C ATOM 564 C SER A 39 10.392 4.942 -2.512 1.00 0.00 C ATOM 565 O SER A 39 9.576 4.320 -3.192 1.00 0.00 O ATOM 566 CB SER A 39 12.771 4.392 -3.056 1.00 0.00 C ATOM 567 OG SER A 39 12.916 3.900 -1.736 1.00 0.00 O ATOM 0 H SER A 39 12.985 6.570 -1.905 1.00 0.00 H new ATOM 0 HA SER A 39 11.497 5.716 -4.172 1.00 0.00 H new ATOM 0 HB2 SER A 39 12.518 3.571 -3.727 1.00 0.00 H new ATOM 0 HB3 SER A 39 13.720 4.804 -3.400 1.00 0.00 H new ATOM 0 HG SER A 39 13.614 3.213 -1.718 1.00 0.00 H new ATOM 573 N ARG A 40 10.213 5.197 -1.220 1.00 0.00 N ATOM 574 CA ARG A 40 9.020 4.749 -0.511 1.00 0.00 C ATOM 575 C ARG A 40 8.121 5.930 -0.160 1.00 0.00 C ATOM 576 O ARG A 40 8.257 6.532 0.905 1.00 0.00 O ATOM 577 CB ARG A 40 9.410 3.996 0.762 1.00 0.00 C ATOM 578 CG ARG A 40 9.137 2.502 0.694 1.00 0.00 C ATOM 579 CD ARG A 40 10.262 1.761 -0.012 1.00 0.00 C ATOM 580 NE ARG A 40 11.024 0.919 0.906 1.00 0.00 N ATOM 581 CZ ARG A 40 12.007 0.113 0.520 1.00 0.00 C ATOM 582 NH1 ARG A 40 12.345 0.041 -0.760 1.00 0.00 N ATOM 583 NH2 ARG A 40 12.653 -0.622 1.415 1.00 0.00 N ATOM 0 H ARG A 40 10.879 5.711 -0.643 1.00 0.00 H new ATOM 0 HA ARG A 40 8.468 4.077 -1.168 1.00 0.00 H new ATOM 0 HB2 ARG A 40 10.471 4.154 0.957 1.00 0.00 H new ATOM 0 HB3 ARG A 40 8.864 4.418 1.606 1.00 0.00 H new ATOM 0 HG2 ARG A 40 9.017 2.107 1.703 1.00 0.00 H new ATOM 0 HG3 ARG A 40 8.198 2.326 0.169 1.00 0.00 H new ATOM 0 HD2 ARG A 40 9.846 1.144 -0.809 1.00 0.00 H new ATOM 0 HD3 ARG A 40 10.931 2.481 -0.483 1.00 0.00 H new ATOM 0 HE ARG A 40 10.789 0.951 1.898 1.00 0.00 H new ATOM 0 HH11 ARG A 40 11.850 0.605 -1.451 1.00 0.00 H new ATOM 0 HH12 ARG A 40 13.100 -0.579 -1.054 1.00 0.00 H new ATOM 0 HH21 ARG A 40 12.395 -0.569 2.400 1.00 0.00 H new ATOM 0 HH22 ARG A 40 13.408 -1.241 1.118 1.00 0.00 H new ATOM 597 N ARG A 41 7.202 6.257 -1.064 1.00 0.00 N ATOM 598 CA ARG A 41 6.282 7.367 -0.851 1.00 0.00 C ATOM 599 C ARG A 41 5.095 6.933 0.005 1.00 0.00 C ATOM 600 O ARG A 41 5.024 5.788 0.452 1.00 0.00 O ATOM 601 CB ARG A 41 5.786 7.911 -2.192 1.00 0.00 C ATOM 602 CG ARG A 41 6.906 8.293 -3.146 1.00 0.00 C ATOM 603 CD ARG A 41 7.685 9.496 -2.638 1.00 0.00 C ATOM 604 NE ARG A 41 8.310 10.243 -3.726 1.00 0.00 N ATOM 605 CZ ARG A 41 8.774 11.480 -3.596 1.00 0.00 C ATOM 606 NH1 ARG A 41 8.685 12.106 -2.430 1.00 0.00 N ATOM 607 NH2 ARG A 41 9.330 12.094 -4.633 1.00 0.00 N ATOM 0 H ARG A 41 7.076 5.769 -1.950 1.00 0.00 H new ATOM 0 HA ARG A 41 6.819 8.155 -0.324 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.155 7.160 -2.668 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.160 8.785 -2.011 1.00 0.00 H new ATOM 0 HG2 ARG A 41 7.582 7.447 -3.272 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.489 8.517 -4.128 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.015 10.154 -2.085 1.00 0.00 H new ATOM 0 HD3 ARG A 41 8.453 9.162 -1.940 1.00 0.00 H new ATOM 0 HE ARG A 41 8.395 9.789 -4.636 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.259 11.637 -1.631 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.042 13.056 -2.333 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.401 11.615 -5.531 1.00 0.00 H new ATOM 0 HH22 ARG A 41 9.686 13.044 -4.532 1.00 0.00 H new ATOM 621 N LYS A 42 4.165 7.855 0.229 1.00 0.00 N ATOM 622 CA LYS A 42 2.980 7.569 1.029 1.00 0.00 C ATOM 623 C LYS A 42 1.728 7.549 0.160 1.00 0.00 C ATOM 624 O LYS A 42 1.653 8.243 -0.855 1.00 0.00 O ATOM 625 CB LYS A 42 2.827 8.610 2.140 1.00 0.00 C ATOM 626 CG LYS A 42 2.907 10.044 1.645 1.00 0.00 C ATOM 627 CD LYS A 42 2.373 11.021 2.678 1.00 0.00 C ATOM 628 CE LYS A 42 3.501 11.659 3.476 1.00 0.00 C ATOM 629 NZ LYS A 42 4.222 12.695 2.686 1.00 0.00 N ATOM 0 H LYS A 42 4.209 8.808 -0.133 1.00 0.00 H new ATOM 0 HA LYS A 42 3.104 6.583 1.477 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.869 8.459 2.638 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.604 8.449 2.887 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.942 10.291 1.410 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.338 10.143 0.721 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.793 11.798 2.180 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.695 10.502 3.355 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.095 12.110 4.382 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.204 10.888 3.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.200 12.777 3.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.231 12.422 1.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 3.740 13.610 2.792 1.00 0.00 H new ATOM 643 N HIS A 43 0.745 6.749 0.563 1.00 0.00 N ATOM 644 CA HIS A 43 -0.506 6.641 -0.179 1.00 0.00 C ATOM 645 C HIS A 43 -1.705 6.828 0.746 1.00 0.00 C ATOM 646 O HIS A 43 -1.645 6.496 1.931 1.00 0.00 O ATOM 647 CB HIS A 43 -0.593 5.284 -0.877 1.00 0.00 C ATOM 648 CG HIS A 43 0.524 5.034 -1.843 1.00 0.00 C ATOM 649 ND1 HIS A 43 0.574 5.600 -3.100 1.00 0.00 N ATOM 650 CD2 HIS A 43 1.640 4.275 -1.730 1.00 0.00 C ATOM 651 CE1 HIS A 43 1.670 5.199 -3.718 1.00 0.00 C ATOM 652 NE2 HIS A 43 2.334 4.394 -2.908 1.00 0.00 N ATOM 0 H HIS A 43 0.791 6.166 1.399 1.00 0.00 H new ATOM 0 HA HIS A 43 -0.523 7.430 -0.931 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -0.594 4.497 -0.123 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -1.543 5.218 -1.408 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.930 3.686 -0.873 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.972 5.481 -4.716 1.00 0.00 H new ATOM 0 HE2 HIS A 43 3.219 3.935 -3.123 1.00 0.00 H new ATOM 660 N HIS A 44 -2.791 7.362 0.198 1.00 0.00 N ATOM 661 CA HIS A 44 -4.004 7.594 0.975 1.00 0.00 C ATOM 662 C HIS A 44 -5.053 6.526 0.676 1.00 0.00 C ATOM 663 O HIS A 44 -5.486 6.369 -0.466 1.00 0.00 O ATOM 664 CB HIS A 44 -4.572 8.981 0.673 1.00 0.00 C ATOM 665 CG HIS A 44 -3.833 10.092 1.355 1.00 0.00 C ATOM 666 ND1 HIS A 44 -4.458 11.215 1.854 1.00 0.00 N ATOM 667 CD2 HIS A 44 -2.515 10.246 1.621 1.00 0.00 C ATOM 668 CE1 HIS A 44 -3.555 12.013 2.396 1.00 0.00 C ATOM 669 NE2 HIS A 44 -2.368 11.448 2.269 1.00 0.00 N ATOM 0 H HIS A 44 -2.857 7.642 -0.781 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.744 7.539 2.032 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -4.549 9.148 -0.404 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.618 9.011 0.978 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -1.726 9.553 1.370 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -3.754 12.966 2.864 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -1.486 11.840 2.598 1.00 0.00 H new ATOM 677 N CYS A 45 -5.456 5.795 1.709 1.00 0.00 N ATOM 678 CA CYS A 45 -6.453 4.741 1.558 1.00 0.00 C ATOM 679 C CYS A 45 -7.820 5.330 1.221 1.00 0.00 C ATOM 680 O CYS A 45 -8.188 6.394 1.718 1.00 0.00 O ATOM 681 CB CYS A 45 -6.545 3.910 2.839 1.00 0.00 C ATOM 682 SG CYS A 45 -7.359 2.295 2.621 1.00 0.00 S ATOM 0 H CYS A 45 -5.108 5.913 2.660 1.00 0.00 H new ATOM 0 HA CYS A 45 -6.142 4.096 0.736 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -5.539 3.748 3.228 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -7.090 4.481 3.591 1.00 0.00 H new ATOM 0 HG CYS A 45 -6.746 1.400 3.337 1.00 0.00 H new ATOM 687 N ARG A 46 -8.566 4.629 0.373 1.00 0.00 N ATOM 688 CA ARG A 46 -9.892 5.082 -0.031 1.00 0.00 C ATOM 689 C ARG A 46 -10.979 4.353 0.753 1.00 0.00 C ATOM 690 O ARG A 46 -12.137 4.318 0.342 1.00 0.00 O ATOM 691 CB ARG A 46 -10.094 4.861 -1.531 1.00 0.00 C ATOM 692 CG ARG A 46 -9.539 5.983 -2.393 1.00 0.00 C ATOM 693 CD ARG A 46 -8.055 5.794 -2.664 1.00 0.00 C ATOM 694 NE ARG A 46 -7.475 6.941 -3.358 1.00 0.00 N ATOM 695 CZ ARG A 46 -6.184 7.049 -3.649 1.00 0.00 C ATOM 696 NH1 ARG A 46 -5.341 6.083 -3.308 1.00 0.00 N ATOM 697 NH2 ARG A 46 -5.732 8.123 -4.283 1.00 0.00 N ATOM 0 H ARG A 46 -8.275 3.746 -0.047 1.00 0.00 H new ATOM 0 HA ARG A 46 -9.966 6.148 0.186 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -9.618 3.924 -1.819 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -11.160 4.752 -1.733 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -10.081 6.020 -3.338 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -9.700 6.939 -1.896 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.531 5.638 -1.721 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.907 4.895 -3.263 1.00 0.00 H new ATOM 0 HE ARG A 46 -8.096 7.701 -3.634 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.684 5.255 -2.821 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.350 6.168 -3.533 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -6.377 8.868 -4.548 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -4.740 8.204 -4.506 1.00 0.00 H new ATOM 711 N ASN A 47 -10.595 3.770 1.884 1.00 0.00 N ATOM 712 CA ASN A 47 -11.536 3.040 2.726 1.00 0.00 C ATOM 713 C ASN A 47 -11.455 3.516 4.173 1.00 0.00 C ATOM 714 O ASN A 47 -12.357 4.195 4.665 1.00 0.00 O ATOM 715 CB ASN A 47 -11.256 1.537 2.655 1.00 0.00 C ATOM 716 CG ASN A 47 -12.230 0.727 3.488 1.00 0.00 C ATOM 717 OD1 ASN A 47 -13.208 1.261 4.012 1.00 0.00 O ATOM 718 ND2 ASN A 47 -11.967 -0.568 3.614 1.00 0.00 N ATOM 0 H ASN A 47 -9.639 3.789 2.239 1.00 0.00 H new ATOM 0 HA ASN A 47 -12.542 3.234 2.355 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -11.310 1.209 1.617 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -10.240 1.343 2.998 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -12.587 -1.163 4.163 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -11.145 -0.968 3.162 1.00 0.00 H new ATOM 725 N CYS A 48 -10.369 3.156 4.849 1.00 0.00 N ATOM 726 CA CYS A 48 -10.169 3.546 6.239 1.00 0.00 C ATOM 727 C CYS A 48 -9.674 4.986 6.334 1.00 0.00 C ATOM 728 O CYS A 48 -9.888 5.662 7.340 1.00 0.00 O ATOM 729 CB CYS A 48 -9.170 2.606 6.915 1.00 0.00 C ATOM 730 SG CYS A 48 -7.491 2.675 6.213 1.00 0.00 S ATOM 0 H CYS A 48 -9.614 2.594 4.456 1.00 0.00 H new ATOM 0 HA CYS A 48 -11.128 3.476 6.752 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -9.119 2.850 7.976 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -9.542 1.584 6.841 1.00 0.00 H new ATOM 0 HG CYS A 48 -7.554 2.528 4.923 1.00 0.00 H new ATOM 735 N GLY A 49 -9.011 5.449 5.279 1.00 0.00 N ATOM 736 CA GLY A 49 -8.496 6.806 5.263 1.00 0.00 C ATOM 737 C GLY A 49 -7.306 6.985 6.185 1.00 0.00 C ATOM 738 O GLY A 49 -7.400 7.665 7.208 1.00 0.00 O ATOM 0 H GLY A 49 -8.821 4.909 4.435 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.207 7.070 4.246 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -9.287 7.495 5.558 1.00 0.00 H new ATOM 742 N HIS A 50 -6.182 6.372 5.825 1.00 0.00 N ATOM 743 CA HIS A 50 -4.969 6.467 6.628 1.00 0.00 C ATOM 744 C HIS A 50 -3.737 6.599 5.738 1.00 0.00 C ATOM 745 O HIS A 50 -3.843 6.598 4.511 1.00 0.00 O ATOM 746 CB HIS A 50 -4.832 5.239 7.529 1.00 0.00 C ATOM 747 CG HIS A 50 -5.727 5.274 8.730 1.00 0.00 C ATOM 748 ND1 HIS A 50 -5.256 5.438 10.015 1.00 0.00 N ATOM 749 CD2 HIS A 50 -7.072 5.167 8.834 1.00 0.00 C ATOM 750 CE1 HIS A 50 -6.273 5.429 10.859 1.00 0.00 C ATOM 751 NE2 HIS A 50 -7.386 5.266 10.167 1.00 0.00 N ATOM 0 H HIS A 50 -6.087 5.805 4.983 1.00 0.00 H new ATOM 0 HA HIS A 50 -5.043 7.359 7.250 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -5.054 4.345 6.947 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -3.797 5.155 7.860 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -7.769 5.029 8.020 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -6.205 5.537 11.932 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -8.326 5.221 10.559 1.00 0.00 H new ATOM 759 N ILE A 51 -2.570 6.713 6.364 1.00 0.00 N ATOM 760 CA ILE A 51 -1.319 6.846 5.628 1.00 0.00 C ATOM 761 C ILE A 51 -0.521 5.547 5.662 1.00 0.00 C ATOM 762 O ILE A 51 -0.355 4.936 6.718 1.00 0.00 O ATOM 763 CB ILE A 51 -0.451 7.985 6.195 1.00 0.00 C ATOM 764 CG1 ILE A 51 -1.249 9.289 6.243 1.00 0.00 C ATOM 765 CG2 ILE A 51 0.807 8.158 5.357 1.00 0.00 C ATOM 766 CD1 ILE A 51 -1.734 9.751 4.887 1.00 0.00 C ATOM 0 H ILE A 51 -2.465 6.716 7.379 1.00 0.00 H new ATOM 0 HA ILE A 51 -1.582 7.081 4.597 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.155 7.725 7.211 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -2.108 9.156 6.901 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -0.628 10.069 6.683 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.411 8.966 5.770 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.383 7.232 5.369 1.00 0.00 H new ATOM 0 HG23 ILE A 51 0.530 8.399 4.331 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -2.292 10.681 4.998 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -0.879 9.917 4.232 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -2.381 8.989 4.453 1.00 0.00 H new ATOM 778 N PHE A 52 -0.026 5.132 4.501 1.00 0.00 N ATOM 779 CA PHE A 52 0.756 3.906 4.397 1.00 0.00 C ATOM 780 C PHE A 52 1.773 4.003 3.264 1.00 0.00 C ATOM 781 O PHE A 52 1.649 4.846 2.374 1.00 0.00 O ATOM 782 CB PHE A 52 -0.165 2.706 4.169 1.00 0.00 C ATOM 783 CG PHE A 52 -1.049 2.397 5.344 1.00 0.00 C ATOM 784 CD1 PHE A 52 -0.514 1.891 6.517 1.00 0.00 C ATOM 785 CD2 PHE A 52 -2.416 2.615 5.274 1.00 0.00 C ATOM 786 CE1 PHE A 52 -1.326 1.606 7.599 1.00 0.00 C ATOM 787 CE2 PHE A 52 -3.233 2.332 6.353 1.00 0.00 C ATOM 788 CZ PHE A 52 -2.687 1.828 7.517 1.00 0.00 C ATOM 0 H PHE A 52 -0.153 5.627 3.618 1.00 0.00 H new ATOM 0 HA PHE A 52 1.295 3.769 5.334 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.789 2.897 3.296 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.442 1.830 3.941 1.00 0.00 H new ATOM 0 HD1 PHE A 52 0.550 1.717 6.587 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.848 3.010 4.366 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -0.897 1.210 8.508 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -4.297 2.505 6.286 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.323 1.608 8.362 1.00 0.00 H new ATOM 798 N CYS A 53 2.779 3.136 3.303 1.00 0.00 N ATOM 799 CA CYS A 53 3.818 3.123 2.281 1.00 0.00 C ATOM 800 C CYS A 53 3.486 2.121 1.179 1.00 0.00 C ATOM 801 O CYS A 53 2.511 1.377 1.276 1.00 0.00 O ATOM 802 CB CYS A 53 5.173 2.781 2.905 1.00 0.00 C ATOM 803 SG CYS A 53 5.268 1.099 3.598 1.00 0.00 S ATOM 0 H CYS A 53 2.897 2.433 4.032 1.00 0.00 H new ATOM 0 HA CYS A 53 3.870 4.118 1.839 1.00 0.00 H new ATOM 0 HB2 CYS A 53 5.949 2.895 2.148 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.390 3.501 3.694 1.00 0.00 H new ATOM 0 HG CYS A 53 6.457 0.896 4.082 1.00 0.00 H new ATOM 808 N ASN A 54 4.305 2.108 0.132 1.00 0.00 N ATOM 809 CA ASN A 54 4.098 1.197 -0.988 1.00 0.00 C ATOM 810 C ASN A 54 4.042 -0.250 -0.509 1.00 0.00 C ATOM 811 O ASN A 54 3.350 -1.084 -1.096 1.00 0.00 O ATOM 812 CB ASN A 54 5.216 1.362 -2.019 1.00 0.00 C ATOM 813 CG ASN A 54 4.691 1.392 -3.442 1.00 0.00 C ATOM 814 OD1 ASN A 54 3.572 0.955 -3.711 1.00 0.00 O ATOM 815 ND2 ASN A 54 5.499 1.910 -4.359 1.00 0.00 N ATOM 0 H ASN A 54 5.117 2.717 0.036 1.00 0.00 H new ATOM 0 HA ASN A 54 3.144 1.444 -1.454 1.00 0.00 H new ATOM 0 HB2 ASN A 54 5.760 2.284 -1.816 1.00 0.00 H new ATOM 0 HB3 ASN A 54 5.927 0.542 -1.914 1.00 0.00 H new ATOM 0 HD21 ASN A 54 5.201 1.958 -5.333 1.00 0.00 H new ATOM 0 HD22 ASN A 54 6.418 2.260 -4.089 1.00 0.00 H new ATOM 822 N THR A 55 4.774 -0.543 0.561 1.00 0.00 N ATOM 823 CA THR A 55 4.808 -1.889 1.119 1.00 0.00 C ATOM 824 C THR A 55 3.538 -2.191 1.906 1.00 0.00 C ATOM 825 O THR A 55 3.147 -3.349 2.053 1.00 0.00 O ATOM 826 CB THR A 55 6.027 -2.085 2.039 1.00 0.00 C ATOM 827 OG1 THR A 55 7.184 -1.474 1.457 1.00 0.00 O ATOM 828 CG2 THR A 55 6.294 -3.564 2.277 1.00 0.00 C ATOM 0 H THR A 55 5.352 0.134 1.059 1.00 0.00 H new ATOM 0 HA THR A 55 4.883 -2.578 0.277 1.00 0.00 H new ATOM 0 HB THR A 55 5.810 -1.612 2.997 1.00 0.00 H new ATOM 0 HG1 THR A 55 7.954 -1.602 2.049 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.160 -3.677 2.930 1.00 0.00 H new ATOM 0 HG22 THR A 55 5.423 -4.020 2.747 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.491 -4.056 1.325 1.00 0.00 H new ATOM 836 N CYS A 56 2.896 -1.142 2.410 1.00 0.00 N ATOM 837 CA CYS A 56 1.669 -1.293 3.182 1.00 0.00 C ATOM 838 C CYS A 56 0.462 -0.809 2.385 1.00 0.00 C ATOM 839 O CYS A 56 -0.542 -0.383 2.957 1.00 0.00 O ATOM 840 CB CYS A 56 1.771 -0.519 4.497 1.00 0.00 C ATOM 841 SG CYS A 56 3.131 -1.065 5.579 1.00 0.00 S ATOM 0 H CYS A 56 3.206 -0.177 2.297 1.00 0.00 H new ATOM 0 HA CYS A 56 1.535 -2.352 3.402 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.902 0.540 4.274 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.830 -0.617 5.038 1.00 0.00 H new ATOM 0 HG CYS A 56 4.236 -0.488 5.211 1.00 0.00 H new ATOM 846 N SER A 57 0.567 -0.876 1.062 1.00 0.00 N ATOM 847 CA SER A 57 -0.514 -0.441 0.186 1.00 0.00 C ATOM 848 C SER A 57 -0.326 -0.991 -1.224 1.00 0.00 C ATOM 849 O SER A 57 -0.651 -0.329 -2.210 1.00 0.00 O ATOM 850 CB SER A 57 -0.582 1.087 0.145 1.00 0.00 C ATOM 851 OG SER A 57 0.561 1.631 -0.491 1.00 0.00 O ATOM 0 H SER A 57 1.390 -1.228 0.573 1.00 0.00 H new ATOM 0 HA SER A 57 -1.451 -0.829 0.586 1.00 0.00 H new ATOM 0 HB2 SER A 57 -1.481 1.400 -0.386 1.00 0.00 H new ATOM 0 HB3 SER A 57 -0.658 1.478 1.160 1.00 0.00 H new ATOM 0 HG SER A 57 1.365 1.375 0.007 1.00 0.00 H new ATOM 857 N SER A 58 0.202 -2.208 -1.313 1.00 0.00 N ATOM 858 CA SER A 58 0.438 -2.847 -2.602 1.00 0.00 C ATOM 859 C SER A 58 -0.698 -3.803 -2.950 1.00 0.00 C ATOM 860 O SER A 58 -0.469 -4.894 -3.471 1.00 0.00 O ATOM 861 CB SER A 58 1.768 -3.603 -2.584 1.00 0.00 C ATOM 862 OG SER A 58 1.948 -4.290 -1.358 1.00 0.00 O ATOM 0 H SER A 58 0.474 -2.771 -0.507 1.00 0.00 H new ATOM 0 HA SER A 58 0.481 -2.068 -3.364 1.00 0.00 H new ATOM 0 HB2 SER A 58 1.797 -4.313 -3.410 1.00 0.00 H new ATOM 0 HB3 SER A 58 2.590 -2.903 -2.736 1.00 0.00 H new ATOM 0 HG SER A 58 2.804 -4.766 -1.373 1.00 0.00 H new ATOM 868 N ASN A 59 -1.926 -3.385 -2.658 1.00 0.00 N ATOM 869 CA ASN A 59 -3.099 -4.204 -2.940 1.00 0.00 C ATOM 870 C ASN A 59 -4.297 -3.331 -3.303 1.00 0.00 C ATOM 871 O ASN A 59 -4.414 -2.197 -2.840 1.00 0.00 O ATOM 872 CB ASN A 59 -3.439 -5.078 -1.731 1.00 0.00 C ATOM 873 CG ASN A 59 -2.226 -5.809 -1.187 1.00 0.00 C ATOM 874 OD1 ASN A 59 -1.894 -6.905 -1.640 1.00 0.00 O ATOM 875 ND2 ASN A 59 -1.560 -5.205 -0.211 1.00 0.00 N ATOM 0 H ASN A 59 -2.134 -2.484 -2.227 1.00 0.00 H new ATOM 0 HA ASN A 59 -2.868 -4.845 -3.790 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -3.868 -4.456 -0.945 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -4.201 -5.804 -2.014 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -0.736 -5.649 0.195 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -1.872 -4.297 0.133 1.00 0.00 H new ATOM 882 N GLU A 60 -5.184 -3.870 -4.134 1.00 0.00 N ATOM 883 CA GLU A 60 -6.373 -3.140 -4.559 1.00 0.00 C ATOM 884 C GLU A 60 -7.632 -3.969 -4.329 1.00 0.00 C ATOM 885 O GLU A 60 -7.572 -5.196 -4.230 1.00 0.00 O ATOM 886 CB GLU A 60 -6.263 -2.758 -6.037 1.00 0.00 C ATOM 887 CG GLU A 60 -4.962 -2.055 -6.389 1.00 0.00 C ATOM 888 CD GLU A 60 -3.933 -2.996 -6.984 1.00 0.00 C ATOM 889 OE1 GLU A 60 -3.307 -3.753 -6.213 1.00 0.00 O ATOM 890 OE2 GLU A 60 -3.753 -2.975 -8.219 1.00 0.00 O ATOM 0 H GLU A 60 -5.102 -4.808 -4.526 1.00 0.00 H new ATOM 0 HA GLU A 60 -6.443 -2.232 -3.961 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -6.355 -3.659 -6.644 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -7.099 -2.110 -6.299 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -5.167 -1.252 -7.097 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -4.550 -1.592 -5.493 1.00 0.00 H new ATOM 897 N LEU A 61 -8.772 -3.293 -4.245 1.00 0.00 N ATOM 898 CA LEU A 61 -10.048 -3.966 -4.026 1.00 0.00 C ATOM 899 C LEU A 61 -11.201 -3.148 -4.598 1.00 0.00 C ATOM 900 O LEU A 61 -11.204 -1.920 -4.515 1.00 0.00 O ATOM 901 CB LEU A 61 -10.270 -4.207 -2.532 1.00 0.00 C ATOM 902 CG LEU A 61 -11.100 -5.438 -2.167 1.00 0.00 C ATOM 903 CD1 LEU A 61 -10.431 -6.704 -2.679 1.00 0.00 C ATOM 904 CD2 LEU A 61 -11.308 -5.514 -0.661 1.00 0.00 C ATOM 0 H LEU A 61 -8.839 -2.278 -4.325 1.00 0.00 H new ATOM 0 HA LEU A 61 -10.017 -4.926 -4.542 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -9.296 -4.294 -2.050 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -10.757 -3.327 -2.111 1.00 0.00 H new ATOM 0 HG LEU A 61 -12.076 -5.349 -2.644 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -11.036 -7.570 -2.410 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -10.335 -6.652 -3.763 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -9.442 -6.799 -2.231 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -11.901 -6.396 -0.420 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -10.341 -5.579 -0.163 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -11.832 -4.621 -0.321 1.00 0.00 H new ATOM 916 N ALA A 62 -12.179 -3.837 -5.176 1.00 0.00 N ATOM 917 CA ALA A 62 -13.340 -3.174 -5.757 1.00 0.00 C ATOM 918 C ALA A 62 -14.386 -2.864 -4.692 1.00 0.00 C ATOM 919 O ALA A 62 -15.109 -3.753 -4.239 1.00 0.00 O ATOM 920 CB ALA A 62 -13.943 -4.036 -6.857 1.00 0.00 C ATOM 0 H ALA A 62 -12.191 -4.854 -5.254 1.00 0.00 H new ATOM 0 HA ALA A 62 -13.010 -2.229 -6.189 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -14.809 -3.529 -7.283 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -13.200 -4.202 -7.637 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -14.252 -4.995 -6.440 1.00 0.00 H new ATOM 926 N LEU A 63 -14.461 -1.599 -4.294 1.00 0.00 N ATOM 927 CA LEU A 63 -15.419 -1.171 -3.280 1.00 0.00 C ATOM 928 C LEU A 63 -16.739 -0.754 -3.920 1.00 0.00 C ATOM 929 O LEU A 63 -16.807 -0.426 -5.104 1.00 0.00 O ATOM 930 CB LEU A 63 -14.844 -0.011 -2.465 1.00 0.00 C ATOM 931 CG LEU A 63 -13.901 -0.394 -1.324 1.00 0.00 C ATOM 932 CD1 LEU A 63 -12.874 0.703 -1.090 1.00 0.00 C ATOM 933 CD2 LEU A 63 -14.688 -0.671 -0.052 1.00 0.00 C ATOM 0 H LEU A 63 -13.870 -0.851 -4.658 1.00 0.00 H new ATOM 0 HA LEU A 63 -15.610 -2.014 -2.616 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -14.309 0.654 -3.144 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -15.674 0.560 -2.048 1.00 0.00 H new ATOM 0 HG LEU A 63 -13.372 -1.305 -1.605 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -12.211 0.413 -0.274 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -12.289 0.853 -1.997 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -13.385 1.630 -0.830 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -14.001 -0.942 0.749 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -15.244 0.222 0.233 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -15.384 -1.492 -0.226 1.00 0.00 H new ATOM 945 N PRO A 64 -17.814 -0.764 -3.118 1.00 0.00 N ATOM 946 CA PRO A 64 -19.152 -0.387 -3.584 1.00 0.00 C ATOM 947 C PRO A 64 -19.264 1.105 -3.878 1.00 0.00 C ATOM 948 O PRO A 64 -20.200 1.547 -4.543 1.00 0.00 O ATOM 949 CB PRO A 64 -20.057 -0.770 -2.410 1.00 0.00 C ATOM 950 CG PRO A 64 -19.168 -0.724 -1.215 1.00 0.00 C ATOM 951 CD PRO A 64 -17.807 -1.145 -1.696 1.00 0.00 C ATOM 0 HA PRO A 64 -19.412 -0.881 -4.520 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -20.891 -0.075 -2.310 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -20.484 -1.763 -2.547 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -19.138 0.279 -0.789 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -19.530 -1.392 -0.433 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -17.013 -0.638 -1.148 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -17.649 -2.216 -1.568 1.00 0.00 H new ATOM 959 N SER A 65 -18.304 1.876 -3.378 1.00 0.00 N ATOM 960 CA SER A 65 -18.297 3.319 -3.585 1.00 0.00 C ATOM 961 C SER A 65 -17.813 3.664 -4.990 1.00 0.00 C ATOM 962 O SER A 65 -18.462 4.419 -5.714 1.00 0.00 O ATOM 963 CB SER A 65 -17.405 4.000 -2.545 1.00 0.00 C ATOM 964 OG SER A 65 -17.452 3.314 -1.305 1.00 0.00 O ATOM 0 H SER A 65 -17.521 1.525 -2.827 1.00 0.00 H new ATOM 0 HA SER A 65 -19.318 3.682 -3.472 1.00 0.00 H new ATOM 0 HB2 SER A 65 -16.378 4.032 -2.908 1.00 0.00 H new ATOM 0 HB3 SER A 65 -17.726 5.032 -2.406 1.00 0.00 H new ATOM 0 HG SER A 65 -16.872 3.768 -0.658 1.00 0.00 H new ATOM 970 N TYR A 66 -16.668 3.106 -5.368 1.00 0.00 N ATOM 971 CA TYR A 66 -16.095 3.356 -6.685 1.00 0.00 C ATOM 972 C TYR A 66 -16.416 2.214 -7.645 1.00 0.00 C ATOM 973 O TYR A 66 -16.641 1.073 -7.240 1.00 0.00 O ATOM 974 CB TYR A 66 -14.580 3.536 -6.579 1.00 0.00 C ATOM 975 CG TYR A 66 -14.168 4.695 -5.699 1.00 0.00 C ATOM 976 CD1 TYR A 66 -14.075 5.983 -6.212 1.00 0.00 C ATOM 977 CD2 TYR A 66 -13.872 4.502 -4.355 1.00 0.00 C ATOM 978 CE1 TYR A 66 -13.699 7.045 -5.412 1.00 0.00 C ATOM 979 CE2 TYR A 66 -13.497 5.558 -3.548 1.00 0.00 C ATOM 980 CZ TYR A 66 -13.411 6.827 -4.081 1.00 0.00 C ATOM 981 OH TYR A 66 -13.036 7.882 -3.280 1.00 0.00 O ATOM 0 H TYR A 66 -16.119 2.478 -4.781 1.00 0.00 H new ATOM 0 HA TYR A 66 -16.537 4.272 -7.077 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -14.140 2.619 -6.187 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -14.169 3.685 -7.578 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -14.300 6.157 -7.254 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -13.936 3.509 -3.935 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -13.631 8.040 -5.827 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -13.272 5.391 -2.505 1.00 0.00 H new ATOM 0 HH TYR A 66 -12.870 7.559 -2.370 1.00 0.00 H new ATOM 991 N PRO A 67 -16.438 2.527 -8.949 1.00 0.00 N ATOM 992 CA PRO A 67 -16.729 1.542 -9.995 1.00 0.00 C ATOM 993 C PRO A 67 -15.608 0.522 -10.158 1.00 0.00 C ATOM 994 O PRO A 67 -15.860 -0.671 -10.332 1.00 0.00 O ATOM 995 CB PRO A 67 -16.864 2.395 -11.258 1.00 0.00 C ATOM 996 CG PRO A 67 -16.055 3.615 -10.980 1.00 0.00 C ATOM 997 CD PRO A 67 -16.180 3.867 -9.503 1.00 0.00 C ATOM 0 HA PRO A 67 -17.617 0.954 -9.765 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -16.492 1.865 -12.135 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -17.906 2.647 -11.456 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -15.013 3.465 -11.264 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -16.422 4.466 -11.554 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -15.270 4.304 -9.091 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -16.994 4.557 -9.281 1.00 0.00 H new ATOM 1005 N LYS A 68 -14.369 0.997 -10.101 1.00 0.00 N ATOM 1006 CA LYS A 68 -13.207 0.127 -10.241 1.00 0.00 C ATOM 1007 C LYS A 68 -12.418 0.059 -8.938 1.00 0.00 C ATOM 1008 O LYS A 68 -12.501 0.945 -8.087 1.00 0.00 O ATOM 1009 CB LYS A 68 -12.304 0.625 -11.372 1.00 0.00 C ATOM 1010 CG LYS A 68 -12.135 2.134 -11.395 1.00 0.00 C ATOM 1011 CD LYS A 68 -10.787 2.536 -11.969 1.00 0.00 C ATOM 1012 CE LYS A 68 -9.790 2.867 -10.870 1.00 0.00 C ATOM 1013 NZ LYS A 68 -8.383 2.714 -11.334 1.00 0.00 N ATOM 0 H LYS A 68 -14.143 1.981 -9.959 1.00 0.00 H new ATOM 0 HA LYS A 68 -13.562 -0.875 -10.483 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -11.323 0.159 -11.275 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -12.718 0.299 -12.326 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -12.932 2.581 -11.989 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -12.232 2.527 -10.383 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -10.396 1.726 -12.584 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -10.911 3.400 -12.621 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -9.951 3.890 -10.529 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -9.963 2.215 -10.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -7.734 2.949 -10.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -8.222 1.732 -11.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -8.210 3.355 -12.135 1.00 0.00 H new ATOM 1027 N PRO A 69 -11.632 -1.016 -8.776 1.00 0.00 N ATOM 1028 CA PRO A 69 -10.811 -1.224 -7.579 1.00 0.00 C ATOM 1029 C PRO A 69 -9.649 -0.240 -7.496 1.00 0.00 C ATOM 1030 O PRO A 69 -8.887 -0.082 -8.450 1.00 0.00 O ATOM 1031 CB PRO A 69 -10.291 -2.653 -7.750 1.00 0.00 C ATOM 1032 CG PRO A 69 -10.313 -2.892 -9.220 1.00 0.00 C ATOM 1033 CD PRO A 69 -11.485 -2.112 -9.749 1.00 0.00 C ATOM 0 HA PRO A 69 -11.380 -1.070 -6.662 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -9.284 -2.758 -7.347 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -10.922 -3.369 -7.223 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -9.383 -2.561 -9.683 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -10.419 -3.954 -9.441 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -11.296 -1.735 -10.754 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -12.385 -2.725 -9.803 1.00 0.00 H new ATOM 1041 N VAL A 70 -9.518 0.418 -6.349 1.00 0.00 N ATOM 1042 CA VAL A 70 -8.447 1.385 -6.141 1.00 0.00 C ATOM 1043 C VAL A 70 -7.346 0.805 -5.261 1.00 0.00 C ATOM 1044 O VAL A 70 -7.419 -0.349 -4.837 1.00 0.00 O ATOM 1045 CB VAL A 70 -8.977 2.679 -5.493 1.00 0.00 C ATOM 1046 CG1 VAL A 70 -9.814 3.470 -6.488 1.00 0.00 C ATOM 1047 CG2 VAL A 70 -9.782 2.357 -4.243 1.00 0.00 C ATOM 0 H VAL A 70 -10.140 0.299 -5.550 1.00 0.00 H new ATOM 0 HA VAL A 70 -8.038 1.620 -7.124 1.00 0.00 H new ATOM 0 HB VAL A 70 -8.126 3.294 -5.201 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -10.180 4.380 -6.013 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -9.202 3.732 -7.351 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -10.660 2.865 -6.813 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -10.149 3.282 -3.798 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -10.627 1.722 -4.508 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -9.148 1.836 -3.526 1.00 0.00 H new ATOM 1057 N ARG A 71 -6.325 1.611 -4.991 1.00 0.00 N ATOM 1058 CA ARG A 71 -5.206 1.177 -4.163 1.00 0.00 C ATOM 1059 C ARG A 71 -5.520 1.369 -2.682 1.00 0.00 C ATOM 1060 O ARG A 71 -5.642 2.497 -2.203 1.00 0.00 O ATOM 1061 CB ARG A 71 -3.940 1.953 -4.531 1.00 0.00 C ATOM 1062 CG ARG A 71 -2.698 1.475 -3.796 1.00 0.00 C ATOM 1063 CD ARG A 71 -1.448 1.647 -4.645 1.00 0.00 C ATOM 1064 NE ARG A 71 -0.942 0.369 -5.138 1.00 0.00 N ATOM 1065 CZ ARG A 71 0.190 0.241 -5.821 1.00 0.00 C ATOM 1066 NH1 ARG A 71 0.931 1.307 -6.089 1.00 0.00 N ATOM 1067 NH2 ARG A 71 0.584 -0.956 -6.236 1.00 0.00 N ATOM 0 H ARG A 71 -6.249 2.569 -5.334 1.00 0.00 H new ATOM 0 HA ARG A 71 -5.040 0.116 -4.348 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -3.772 1.869 -5.605 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -4.096 3.010 -4.315 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -2.587 2.032 -2.866 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -2.815 0.425 -3.527 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -1.670 2.299 -5.490 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -0.675 2.140 -4.056 1.00 0.00 H new ATOM 0 HE ARG A 71 -1.488 -0.471 -4.947 1.00 0.00 H new ATOM 0 HH11 ARG A 71 0.632 2.229 -5.770 1.00 0.00 H new ATOM 0 HH12 ARG A 71 1.800 1.205 -6.614 1.00 0.00 H new ATOM 0 HH21 ARG A 71 0.017 -1.779 -6.031 1.00 0.00 H new ATOM 0 HH22 ARG A 71 1.453 -1.053 -6.760 1.00 0.00 H new ATOM 1081 N VAL A 72 -5.651 0.260 -1.961 1.00 0.00 N ATOM 1082 CA VAL A 72 -5.950 0.306 -0.535 1.00 0.00 C ATOM 1083 C VAL A 72 -4.792 -0.248 0.288 1.00 0.00 C ATOM 1084 O VAL A 72 -3.765 -0.650 -0.259 1.00 0.00 O ATOM 1085 CB VAL A 72 -7.227 -0.489 -0.204 1.00 0.00 C ATOM 1086 CG1 VAL A 72 -8.445 0.170 -0.833 1.00 0.00 C ATOM 1087 CG2 VAL A 72 -7.092 -1.931 -0.667 1.00 0.00 C ATOM 0 H VAL A 72 -5.555 -0.681 -2.341 1.00 0.00 H new ATOM 0 HA VAL A 72 -6.106 1.354 -0.278 1.00 0.00 H new ATOM 0 HB VAL A 72 -7.363 -0.490 0.878 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -9.337 -0.406 -0.588 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -8.550 1.184 -0.447 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -8.321 0.205 -1.915 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -8.003 -2.478 -0.425 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -6.931 -1.954 -1.745 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -6.245 -2.397 -0.164 1.00 0.00 H new ATOM 1097 N CYS A 73 -4.965 -0.267 1.605 1.00 0.00 N ATOM 1098 CA CYS A 73 -3.935 -0.772 2.505 1.00 0.00 C ATOM 1099 C CYS A 73 -4.203 -2.227 2.876 1.00 0.00 C ATOM 1100 O CYS A 73 -5.344 -2.689 2.838 1.00 0.00 O ATOM 1101 CB CYS A 73 -3.871 0.085 3.771 1.00 0.00 C ATOM 1102 SG CYS A 73 -5.293 -0.130 4.888 1.00 0.00 S ATOM 0 H CYS A 73 -5.809 0.062 2.073 1.00 0.00 H new ATOM 0 HA CYS A 73 -2.977 -0.718 1.988 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -2.957 -0.156 4.314 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -3.804 1.134 3.483 1.00 0.00 H new ATOM 0 HG CYS A 73 -5.821 1.029 5.146 1.00 0.00 H new ATOM 1107 N ASP A 74 -3.144 -2.945 3.234 1.00 0.00 N ATOM 1108 CA ASP A 74 -3.263 -4.348 3.613 1.00 0.00 C ATOM 1109 C ASP A 74 -4.293 -4.524 4.724 1.00 0.00 C ATOM 1110 O ASP A 74 -4.997 -5.533 4.778 1.00 0.00 O ATOM 1111 CB ASP A 74 -1.908 -4.893 4.066 1.00 0.00 C ATOM 1112 CG ASP A 74 -1.807 -6.398 3.906 1.00 0.00 C ATOM 1113 OD1 ASP A 74 -2.233 -6.912 2.851 1.00 0.00 O ATOM 1114 OD2 ASP A 74 -1.302 -7.061 4.837 1.00 0.00 O ATOM 0 H ASP A 74 -2.193 -2.578 3.270 1.00 0.00 H new ATOM 0 HA ASP A 74 -3.597 -4.908 2.740 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -1.116 -4.415 3.489 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -1.745 -4.630 5.111 1.00 0.00 H new ATOM 1119 N SER A 75 -4.375 -3.537 5.611 1.00 0.00 N ATOM 1120 CA SER A 75 -5.315 -3.586 6.724 1.00 0.00 C ATOM 1121 C SER A 75 -6.754 -3.640 6.219 1.00 0.00 C ATOM 1122 O SER A 75 -7.642 -4.163 6.892 1.00 0.00 O ATOM 1123 CB SER A 75 -5.127 -2.369 7.632 1.00 0.00 C ATOM 1124 OG SER A 75 -4.505 -2.733 8.852 1.00 0.00 O ATOM 0 H SER A 75 -3.802 -2.694 5.580 1.00 0.00 H new ATOM 0 HA SER A 75 -5.115 -4.492 7.296 1.00 0.00 H new ATOM 0 HB2 SER A 75 -4.522 -1.620 7.121 1.00 0.00 H new ATOM 0 HB3 SER A 75 -6.095 -1.911 7.836 1.00 0.00 H new ATOM 0 HG SER A 75 -4.395 -1.937 9.413 1.00 0.00 H new ATOM 1130 N CYS A 76 -6.976 -3.095 5.027 1.00 0.00 N ATOM 1131 CA CYS A 76 -8.305 -3.079 4.429 1.00 0.00 C ATOM 1132 C CYS A 76 -8.479 -4.244 3.459 1.00 0.00 C ATOM 1133 O CYS A 76 -9.556 -4.835 3.368 1.00 0.00 O ATOM 1134 CB CYS A 76 -8.544 -1.755 3.701 1.00 0.00 C ATOM 1135 SG CYS A 76 -8.938 -0.360 4.804 1.00 0.00 S ATOM 0 H CYS A 76 -6.252 -2.659 4.456 1.00 0.00 H new ATOM 0 HA CYS A 76 -9.037 -3.183 5.230 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -7.655 -1.506 3.121 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -9.361 -1.885 2.992 1.00 0.00 H new ATOM 0 HG CYS A 76 -8.490 0.744 4.284 1.00 0.00 H new ATOM 1140 N HIS A 77 -7.412 -4.570 2.737 1.00 0.00 N ATOM 1141 CA HIS A 77 -7.446 -5.665 1.774 1.00 0.00 C ATOM 1142 C HIS A 77 -7.674 -7.000 2.477 1.00 0.00 C ATOM 1143 O HIS A 77 -8.559 -7.769 2.101 1.00 0.00 O ATOM 1144 CB HIS A 77 -6.142 -5.712 0.977 1.00 0.00 C ATOM 1145 CG HIS A 77 -6.241 -6.510 -0.287 1.00 0.00 C ATOM 1146 ND1 HIS A 77 -5.661 -7.752 -0.440 1.00 0.00 N ATOM 1147 CD2 HIS A 77 -6.858 -6.236 -1.460 1.00 0.00 C ATOM 1148 CE1 HIS A 77 -5.917 -8.207 -1.654 1.00 0.00 C ATOM 1149 NE2 HIS A 77 -6.641 -7.306 -2.293 1.00 0.00 N ATOM 0 H HIS A 77 -6.513 -4.092 2.800 1.00 0.00 H new ATOM 0 HA HIS A 77 -8.276 -5.488 1.089 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -5.839 -4.694 0.732 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -5.358 -6.136 1.604 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -7.417 -5.343 -1.697 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -5.590 -9.155 -2.055 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -6.983 -7.391 -3.250 1.00 0.00 H new ATOM 1157 N THR A 78 -6.870 -7.270 3.501 1.00 0.00 N ATOM 1158 CA THR A 78 -6.983 -8.512 4.255 1.00 0.00 C ATOM 1159 C THR A 78 -8.272 -8.546 5.068 1.00 0.00 C ATOM 1160 O THR A 78 -8.895 -9.598 5.220 1.00 0.00 O ATOM 1161 CB THR A 78 -5.785 -8.703 5.205 1.00 0.00 C ATOM 1162 OG1 THR A 78 -4.560 -8.642 4.466 1.00 0.00 O ATOM 1163 CG2 THR A 78 -5.879 -10.036 5.933 1.00 0.00 C ATOM 0 H THR A 78 -6.133 -6.645 3.827 1.00 0.00 H new ATOM 0 HA THR A 78 -6.994 -9.324 3.528 1.00 0.00 H new ATOM 0 HB THR A 78 -5.803 -7.902 5.944 1.00 0.00 H new ATOM 0 HG1 THR A 78 -4.300 -7.705 4.340 1.00 0.00 H new ATOM 0 HG21 THR A 78 -5.023 -10.149 6.598 1.00 0.00 H new ATOM 0 HG22 THR A 78 -6.799 -10.067 6.517 1.00 0.00 H new ATOM 0 HG23 THR A 78 -5.883 -10.848 5.206 1.00 0.00 H new ATOM 1171 N LEU A 79 -8.668 -7.390 5.589 1.00 0.00 N ATOM 1172 CA LEU A 79 -9.885 -7.287 6.387 1.00 0.00 C ATOM 1173 C LEU A 79 -11.120 -7.545 5.531 1.00 0.00 C ATOM 1174 O LEU A 79 -11.921 -8.432 5.829 1.00 0.00 O ATOM 1175 CB LEU A 79 -9.978 -5.904 7.034 1.00 0.00 C ATOM 1176 CG LEU A 79 -11.283 -5.594 7.770 1.00 0.00 C ATOM 1177 CD1 LEU A 79 -11.496 -6.573 8.914 1.00 0.00 C ATOM 1178 CD2 LEU A 79 -11.278 -4.162 8.285 1.00 0.00 C ATOM 0 H LEU A 79 -8.164 -6.511 5.473 1.00 0.00 H new ATOM 0 HA LEU A 79 -9.843 -8.045 7.169 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -9.153 -5.798 7.738 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -9.834 -5.152 6.259 1.00 0.00 H new ATOM 0 HG LEU A 79 -12.109 -5.703 7.067 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -12.429 -6.337 9.426 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -11.545 -7.588 8.520 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -10.667 -6.497 9.617 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -12.214 -3.959 8.806 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -10.443 -4.026 8.973 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -11.173 -3.474 7.446 1.00 0.00 H new ATOM 1190 N LEU A 80 -11.269 -6.765 4.466 1.00 0.00 N ATOM 1191 CA LEU A 80 -12.406 -6.911 3.564 1.00 0.00 C ATOM 1192 C LEU A 80 -12.505 -8.339 3.038 1.00 0.00 C ATOM 1193 O LEU A 80 -13.601 -8.880 2.881 1.00 0.00 O ATOM 1194 CB LEU A 80 -12.284 -5.932 2.395 1.00 0.00 C ATOM 1195 CG LEU A 80 -12.663 -4.481 2.692 1.00 0.00 C ATOM 1196 CD1 LEU A 80 -11.875 -3.531 1.803 1.00 0.00 C ATOM 1197 CD2 LEU A 80 -14.158 -4.271 2.505 1.00 0.00 C ATOM 0 H LEU A 80 -10.617 -6.025 4.206 1.00 0.00 H new ATOM 0 HA LEU A 80 -13.313 -6.687 4.125 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -11.255 -5.952 2.037 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -12.912 -6.291 1.580 1.00 0.00 H new ATOM 0 HG LEU A 80 -12.413 -4.266 3.731 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -12.158 -2.503 2.028 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -10.808 -3.662 1.986 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -12.093 -3.746 0.757 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -14.409 -3.233 2.721 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -14.432 -4.505 1.476 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -14.705 -4.925 3.184 1.00 0.00 H new ATOM 1209 N LEU A 81 -11.355 -8.946 2.769 1.00 0.00 N ATOM 1210 CA LEU A 81 -11.311 -10.313 2.263 1.00 0.00 C ATOM 1211 C LEU A 81 -11.822 -11.298 3.310 1.00 0.00 C ATOM 1212 O LEU A 81 -12.383 -12.340 2.973 1.00 0.00 O ATOM 1213 CB LEU A 81 -9.884 -10.681 1.854 1.00 0.00 C ATOM 1214 CG LEU A 81 -9.459 -10.260 0.447 1.00 0.00 C ATOM 1215 CD1 LEU A 81 -7.943 -10.216 0.337 1.00 0.00 C ATOM 1216 CD2 LEU A 81 -10.044 -11.205 -0.593 1.00 0.00 C ATOM 0 H LEU A 81 -10.440 -8.513 2.893 1.00 0.00 H new ATOM 0 HA LEU A 81 -11.959 -10.371 1.389 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -9.195 -10.232 2.569 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -9.771 -11.762 1.938 1.00 0.00 H new ATOM 0 HG LEU A 81 -9.845 -9.259 0.257 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -7.660 -9.914 -0.671 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -7.547 -9.498 1.055 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -7.534 -11.204 0.548 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -9.731 -10.890 -1.588 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -9.689 -12.218 -0.405 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -11.132 -11.185 -0.532 1.00 0.00 H new ATOM 1228 N GLN A 82 -11.625 -10.959 4.580 1.00 0.00 N ATOM 1229 CA GLN A 82 -12.067 -11.813 5.676 1.00 0.00 C ATOM 1230 C GLN A 82 -13.057 -11.079 6.573 1.00 0.00 C ATOM 1231 O GLN A 82 -12.792 -10.857 7.755 1.00 0.00 O ATOM 1232 CB GLN A 82 -10.867 -12.285 6.499 1.00 0.00 C ATOM 1233 CG GLN A 82 -9.837 -13.054 5.687 1.00 0.00 C ATOM 1234 CD GLN A 82 -9.546 -14.426 6.263 1.00 0.00 C ATOM 1235 OE1 GLN A 82 -9.616 -15.435 5.560 1.00 0.00 O ATOM 1236 NE2 GLN A 82 -9.218 -14.472 7.549 1.00 0.00 N ATOM 0 H GLN A 82 -11.162 -10.099 4.875 1.00 0.00 H new ATOM 0 HA GLN A 82 -12.568 -12.681 5.247 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -10.386 -11.419 6.954 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -11.221 -12.917 7.313 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -10.194 -13.162 4.663 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -8.912 -12.479 5.643 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -9.172 -13.611 8.095 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -9.012 -15.368 7.991 1.00 0.00 H new