USER MOD reduce.3.24.130724 H: found=0, std=0, add=446, rem=0, adj=21 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 HE2:sc= 0 X(o=0.15,f=0.013) USER MOD Set 1.2: A 54 ASN : amide:sc= 0 X(o=0.15,f=0.02) USER MOD Set 1.3: A 57 SER OG : rot 60:sc= 0.149 USER MOD Set 2.1: A 45 CYS SG : rot 146:sc= 0.726 USER MOD Set 2.2: A 47 ASN : amide:sc= -1.36 K(o=1.1,f=0.51) USER MOD Set 2.3: A 48 CYS SG : rot -54:sc= 1.03 USER MOD Set 2.4: A 73 CYS SG : rot -125:sc= 0.709 USER MOD Set 2.5: A 76 CYS SG : rot 87:sc=-0.00215 USER MOD Set 3.1: A 37 SER OG : rot -170:sc= 0.256 USER MOD Set 3.2: A 39 SER OG : rot -54:sc= 0.262 USER MOD Set 4.1: A 29 CYS SG : rot 148:sc= 0.484 USER MOD Set 4.2: A 31 GLN : amide:sc=-0.00117 X(o=3.2,f=3.3) USER MOD Set 4.3: A 32 CYS SG : rot 139:sc= 0.777 USER MOD Set 4.4: A 53 CYS SG : rot -44:sc= 1.33 USER MOD Set 4.5: A 55 THR OG1 : rot 180:sc= 0.0859 USER MOD Set 4.6: A 56 CYS SG : rot 145:sc= 0.49 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0155 USER MOD Single : A 28 HIS : no HD1:sc= -0.245 X(o=-0.24,f=-0.66) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 162:sc= -0.0402 (180deg=-0.26) USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=-0.075) USER MOD Single : A 50 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 58 SER OG : rot 63:sc= 0.523 USER MOD Single : A 59 ASN : amide:sc= -5.16! C(o=-5.2!,f=-15!) USER MOD Single : A 65 SER OG : rot 180:sc= 0.0309 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 159:sc= -0.107 (180deg=-0.331) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 77 HIS : no HD1:sc= -2.63! K(o=-2.6!,f=-1.9) USER MOD Single : A 78 THR OG1 : rot 87:sc= 0.431 USER MOD Single : A 82 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 358 N ALA A 26 1.743 12.683 10.359 1.00 0.00 N ATOM 359 CA ALA A 26 2.143 11.374 9.860 1.00 0.00 C ATOM 360 C ALA A 26 3.443 11.462 9.068 1.00 0.00 C ATOM 361 O ALA A 26 3.435 11.760 7.873 1.00 0.00 O ATOM 362 CB ALA A 26 1.039 10.775 9.001 1.00 0.00 C ATOM 0 HA ALA A 26 2.314 10.723 10.718 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.353 9.797 8.635 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.133 10.666 9.597 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.840 11.432 8.154 1.00 0.00 H new ATOM 368 N THR A 27 4.560 11.203 9.740 1.00 0.00 N ATOM 369 CA THR A 27 5.868 11.255 9.100 1.00 0.00 C ATOM 370 C THR A 27 6.371 9.857 8.760 1.00 0.00 C ATOM 371 O THR A 27 7.171 9.680 7.841 1.00 0.00 O ATOM 372 CB THR A 27 6.905 11.958 9.996 1.00 0.00 C ATOM 373 OG1 THR A 27 6.329 12.253 11.273 1.00 0.00 O ATOM 374 CG2 THR A 27 7.400 13.242 9.348 1.00 0.00 C ATOM 0 H THR A 27 4.585 10.955 10.729 1.00 0.00 H new ATOM 0 HA THR A 27 5.746 11.827 8.180 1.00 0.00 H new ATOM 0 HB THR A 27 7.753 11.286 10.127 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.995 12.698 11.837 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.131 13.720 10.000 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.865 13.010 8.390 1.00 0.00 H new ATOM 0 HG23 THR A 27 6.559 13.917 9.189 1.00 0.00 H new ATOM 382 N HIS A 28 5.895 8.865 9.507 1.00 0.00 N ATOM 383 CA HIS A 28 6.296 7.480 9.283 1.00 0.00 C ATOM 384 C HIS A 28 5.089 6.615 8.932 1.00 0.00 C ATOM 385 O HIS A 28 3.945 7.061 9.024 1.00 0.00 O ATOM 386 CB HIS A 28 6.994 6.923 10.524 1.00 0.00 C ATOM 387 CG HIS A 28 8.186 7.723 10.951 1.00 0.00 C ATOM 388 ND1 HIS A 28 8.085 8.951 11.570 1.00 0.00 N ATOM 389 CD2 HIS A 28 9.510 7.464 10.847 1.00 0.00 C ATOM 390 CE1 HIS A 28 9.296 9.413 11.827 1.00 0.00 C ATOM 391 NE2 HIS A 28 10.179 8.529 11.398 1.00 0.00 N ATOM 0 H HIS A 28 5.232 8.994 10.271 1.00 0.00 H new ATOM 0 HA HIS A 28 6.991 7.460 8.444 1.00 0.00 H new ATOM 0 HB2 HIS A 28 6.279 6.884 11.346 1.00 0.00 H new ATOM 0 HB3 HIS A 28 7.307 5.898 10.325 1.00 0.00 H new ATOM 0 HD2 HIS A 28 9.958 6.583 10.411 1.00 0.00 H new ATOM 0 HE1 HIS A 28 9.525 10.353 12.306 1.00 0.00 H new ATOM 0 HE2 HIS A 28 11.192 8.622 11.465 1.00 0.00 H new ATOM 399 N CYS A 29 5.352 5.376 8.530 1.00 0.00 N ATOM 400 CA CYS A 29 4.289 4.449 8.164 1.00 0.00 C ATOM 401 C CYS A 29 3.541 3.963 9.402 1.00 0.00 C ATOM 402 O CYS A 29 4.125 3.821 10.476 1.00 0.00 O ATOM 403 CB CYS A 29 4.866 3.255 7.401 1.00 0.00 C ATOM 404 SG CYS A 29 3.607 2.106 6.756 1.00 0.00 S ATOM 0 H CYS A 29 6.293 4.991 8.450 1.00 0.00 H new ATOM 0 HA CYS A 29 3.585 4.977 7.520 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.466 3.624 6.569 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.539 2.707 8.060 1.00 0.00 H new ATOM 0 HG CYS A 29 4.034 1.571 5.651 1.00 0.00 H new ATOM 409 N ARG A 30 2.246 3.708 9.242 1.00 0.00 N ATOM 410 CA ARG A 30 1.418 3.239 10.346 1.00 0.00 C ATOM 411 C ARG A 30 1.346 1.715 10.362 1.00 0.00 C ATOM 412 O ARG A 30 0.281 1.137 10.580 1.00 0.00 O ATOM 413 CB ARG A 30 0.009 3.826 10.241 1.00 0.00 C ATOM 414 CG ARG A 30 -0.648 4.078 11.588 1.00 0.00 C ATOM 415 CD ARG A 30 -0.392 5.494 12.077 1.00 0.00 C ATOM 416 NE ARG A 30 -0.594 5.621 13.518 1.00 0.00 N ATOM 417 CZ ARG A 30 -0.545 6.778 14.168 1.00 0.00 C ATOM 418 NH1 ARG A 30 -0.302 7.903 13.509 1.00 0.00 N ATOM 419 NH2 ARG A 30 -0.738 6.812 15.480 1.00 0.00 N ATOM 0 H ARG A 30 1.748 3.818 8.359 1.00 0.00 H new ATOM 0 HA ARG A 30 1.875 3.574 11.277 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.056 4.764 9.688 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -0.617 3.146 9.663 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -1.722 3.908 11.508 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.267 3.365 12.319 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.628 5.785 11.827 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.057 6.183 11.556 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.783 4.774 14.055 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.152 7.881 12.500 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.265 8.790 14.011 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.924 5.949 15.991 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.700 7.701 15.978 1.00 0.00 H new ATOM 433 N GLN A 31 2.485 1.071 10.129 1.00 0.00 N ATOM 434 CA GLN A 31 2.550 -0.385 10.115 1.00 0.00 C ATOM 435 C GLN A 31 3.997 -0.866 10.129 1.00 0.00 C ATOM 436 O GLN A 31 4.330 -1.848 10.794 1.00 0.00 O ATOM 437 CB GLN A 31 1.828 -0.937 8.884 1.00 0.00 C ATOM 438 CG GLN A 31 1.947 -2.446 8.735 1.00 0.00 C ATOM 439 CD GLN A 31 0.737 -3.062 8.062 1.00 0.00 C ATOM 440 OE1 GLN A 31 -0.384 -2.967 8.565 1.00 0.00 O ATOM 441 NE2 GLN A 31 0.956 -3.699 6.918 1.00 0.00 N ATOM 0 H GLN A 31 3.375 1.535 9.947 1.00 0.00 H new ATOM 0 HA GLN A 31 2.055 -0.754 11.013 1.00 0.00 H new ATOM 0 HB2 GLN A 31 0.773 -0.668 8.940 1.00 0.00 H new ATOM 0 HB3 GLN A 31 2.232 -0.459 7.991 1.00 0.00 H new ATOM 0 HG2 GLN A 31 2.840 -2.681 8.155 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.079 -2.895 9.719 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.901 -3.753 6.537 1.00 0.00 H new ATOM 0 HE22 GLN A 31 0.180 -4.134 6.420 1.00 0.00 H new ATOM 450 N CYS A 32 4.854 -0.168 9.391 1.00 0.00 N ATOM 451 CA CYS A 32 6.266 -0.524 9.317 1.00 0.00 C ATOM 452 C CYS A 32 7.089 0.314 10.292 1.00 0.00 C ATOM 453 O CYS A 32 8.153 -0.109 10.743 1.00 0.00 O ATOM 454 CB CYS A 32 6.789 -0.329 7.892 1.00 0.00 C ATOM 455 SG CYS A 32 5.753 -1.102 6.608 1.00 0.00 S ATOM 0 H CYS A 32 4.595 0.647 8.836 1.00 0.00 H new ATOM 0 HA CYS A 32 6.366 -1.574 9.593 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.866 0.739 7.688 1.00 0.00 H new ATOM 0 HB3 CYS A 32 7.797 -0.740 7.827 1.00 0.00 H new ATOM 0 HG CYS A 32 5.659 -0.303 5.587 1.00 0.00 H new ATOM 460 N GLU A 33 6.589 1.503 10.611 1.00 0.00 N ATOM 461 CA GLU A 33 7.278 2.400 11.531 1.00 0.00 C ATOM 462 C GLU A 33 8.629 2.827 10.964 1.00 0.00 C ATOM 463 O GLU A 33 9.637 2.836 11.671 1.00 0.00 O ATOM 464 CB GLU A 33 7.474 1.721 12.889 1.00 0.00 C ATOM 465 CG GLU A 33 7.816 2.688 14.009 1.00 0.00 C ATOM 466 CD GLU A 33 7.395 2.175 15.372 1.00 0.00 C ATOM 467 OE1 GLU A 33 7.678 0.997 15.677 1.00 0.00 O ATOM 468 OE2 GLU A 33 6.782 2.951 16.135 1.00 0.00 O ATOM 0 H GLU A 33 5.709 1.868 10.246 1.00 0.00 H new ATOM 0 HA GLU A 33 6.661 3.289 11.663 1.00 0.00 H new ATOM 0 HB2 GLU A 33 6.563 1.182 13.151 1.00 0.00 H new ATOM 0 HB3 GLU A 33 8.269 0.981 12.804 1.00 0.00 H new ATOM 0 HG2 GLU A 33 8.890 2.871 14.010 1.00 0.00 H new ATOM 0 HG3 GLU A 33 7.330 3.645 13.819 1.00 0.00 H new ATOM 475 N LYS A 34 8.641 3.181 9.684 1.00 0.00 N ATOM 476 CA LYS A 34 9.866 3.610 9.020 1.00 0.00 C ATOM 477 C LYS A 34 9.686 4.984 8.381 1.00 0.00 C ATOM 478 O LYS A 34 8.572 5.377 8.039 1.00 0.00 O ATOM 479 CB LYS A 34 10.278 2.591 7.955 1.00 0.00 C ATOM 480 CG LYS A 34 10.620 1.224 8.521 1.00 0.00 C ATOM 481 CD LYS A 34 11.886 0.663 7.897 1.00 0.00 C ATOM 482 CE LYS A 34 12.196 -0.731 8.422 1.00 0.00 C ATOM 483 NZ LYS A 34 13.397 -1.317 7.765 1.00 0.00 N ATOM 0 H LYS A 34 7.815 3.179 9.085 1.00 0.00 H new ATOM 0 HA LYS A 34 10.652 3.678 9.772 1.00 0.00 H new ATOM 0 HB2 LYS A 34 9.468 2.484 7.234 1.00 0.00 H new ATOM 0 HB3 LYS A 34 11.140 2.976 7.411 1.00 0.00 H new ATOM 0 HG2 LYS A 34 10.748 1.298 9.601 1.00 0.00 H new ATOM 0 HG3 LYS A 34 9.791 0.538 8.344 1.00 0.00 H new ATOM 0 HD2 LYS A 34 11.774 0.628 6.813 1.00 0.00 H new ATOM 0 HD3 LYS A 34 12.723 1.328 8.110 1.00 0.00 H new ATOM 0 HE2 LYS A 34 12.357 -0.686 9.499 1.00 0.00 H new ATOM 0 HE3 LYS A 34 11.337 -1.381 8.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 13.575 -2.267 8.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 13.234 -1.384 6.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 14.222 -0.710 7.945 1.00 0.00 H new ATOM 497 N GLU A 35 10.790 5.708 8.224 1.00 0.00 N ATOM 498 CA GLU A 35 10.752 7.037 7.626 1.00 0.00 C ATOM 499 C GLU A 35 10.492 6.951 6.125 1.00 0.00 C ATOM 500 O GLU A 35 11.068 6.113 5.430 1.00 0.00 O ATOM 501 CB GLU A 35 12.068 7.775 7.885 1.00 0.00 C ATOM 502 CG GLU A 35 12.088 9.192 7.338 1.00 0.00 C ATOM 503 CD GLU A 35 13.357 9.939 7.701 1.00 0.00 C ATOM 504 OE1 GLU A 35 14.356 9.277 8.052 1.00 0.00 O ATOM 505 OE2 GLU A 35 13.351 11.186 7.633 1.00 0.00 O ATOM 0 H GLU A 35 11.721 5.397 8.502 1.00 0.00 H new ATOM 0 HA GLU A 35 9.935 7.592 8.088 1.00 0.00 H new ATOM 0 HB2 GLU A 35 12.252 7.806 8.959 1.00 0.00 H new ATOM 0 HB3 GLU A 35 12.886 7.210 7.438 1.00 0.00 H new ATOM 0 HG2 GLU A 35 11.987 9.160 6.253 1.00 0.00 H new ATOM 0 HG3 GLU A 35 11.227 9.738 7.722 1.00 0.00 H new ATOM 512 N PHE A 36 9.620 7.823 5.630 1.00 0.00 N ATOM 513 CA PHE A 36 9.281 7.846 4.212 1.00 0.00 C ATOM 514 C PHE A 36 10.425 8.430 3.389 1.00 0.00 C ATOM 515 O PHE A 36 10.866 9.553 3.629 1.00 0.00 O ATOM 516 CB PHE A 36 8.005 8.660 3.984 1.00 0.00 C ATOM 517 CG PHE A 36 6.769 8.001 4.524 1.00 0.00 C ATOM 518 CD1 PHE A 36 6.486 6.678 4.227 1.00 0.00 C ATOM 519 CD2 PHE A 36 5.888 8.706 5.329 1.00 0.00 C ATOM 520 CE1 PHE A 36 5.349 6.068 4.723 1.00 0.00 C ATOM 521 CE2 PHE A 36 4.749 8.102 5.829 1.00 0.00 C ATOM 522 CZ PHE A 36 4.479 6.782 5.524 1.00 0.00 C ATOM 0 H PHE A 36 9.135 8.524 6.191 1.00 0.00 H new ATOM 0 HA PHE A 36 9.111 6.819 3.888 1.00 0.00 H new ATOM 0 HB2 PHE A 36 8.119 9.638 4.451 1.00 0.00 H new ATOM 0 HB3 PHE A 36 7.879 8.830 2.915 1.00 0.00 H new ATOM 0 HD1 PHE A 36 7.162 6.116 3.600 1.00 0.00 H new ATOM 0 HD2 PHE A 36 6.093 9.739 5.568 1.00 0.00 H new ATOM 0 HE1 PHE A 36 5.141 5.035 4.485 1.00 0.00 H new ATOM 0 HE2 PHE A 36 4.071 8.661 6.457 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.589 6.309 5.911 1.00 0.00 H new ATOM 532 N SER A 37 10.901 7.657 2.417 1.00 0.00 N ATOM 533 CA SER A 37 11.996 8.095 1.560 1.00 0.00 C ATOM 534 C SER A 37 11.523 8.274 0.121 1.00 0.00 C ATOM 535 O SER A 37 10.421 7.857 -0.237 1.00 0.00 O ATOM 536 CB SER A 37 13.145 7.086 1.609 1.00 0.00 C ATOM 537 OG SER A 37 12.944 6.040 0.674 1.00 0.00 O ATOM 0 H SER A 37 10.545 6.725 2.204 1.00 0.00 H new ATOM 0 HA SER A 37 12.350 9.057 1.930 1.00 0.00 H new ATOM 0 HB2 SER A 37 14.087 7.592 1.397 1.00 0.00 H new ATOM 0 HB3 SER A 37 13.226 6.670 2.613 1.00 0.00 H new ATOM 0 HG SER A 37 13.601 5.330 0.831 1.00 0.00 H new ATOM 543 N ILE A 38 12.362 8.898 -0.698 1.00 0.00 N ATOM 544 CA ILE A 38 12.031 9.132 -2.098 1.00 0.00 C ATOM 545 C ILE A 38 11.629 7.834 -2.792 1.00 0.00 C ATOM 546 O ILE A 38 10.729 7.820 -3.631 1.00 0.00 O ATOM 547 CB ILE A 38 13.212 9.763 -2.859 1.00 0.00 C ATOM 548 CG1 ILE A 38 13.621 11.083 -2.203 1.00 0.00 C ATOM 549 CG2 ILE A 38 12.845 9.982 -4.319 1.00 0.00 C ATOM 550 CD1 ILE A 38 12.534 12.135 -2.231 1.00 0.00 C ATOM 0 H ILE A 38 13.277 9.251 -0.416 1.00 0.00 H new ATOM 0 HA ILE A 38 11.190 9.825 -2.111 1.00 0.00 H new ATOM 0 HB ILE A 38 14.060 9.079 -2.817 1.00 0.00 H new ATOM 0 HG12 ILE A 38 13.904 10.892 -1.168 1.00 0.00 H new ATOM 0 HG13 ILE A 38 14.505 11.472 -2.709 1.00 0.00 H new ATOM 0 HG21 ILE A 38 13.690 10.429 -4.843 1.00 0.00 H new ATOM 0 HG22 ILE A 38 12.597 9.026 -4.779 1.00 0.00 H new ATOM 0 HG23 ILE A 38 11.985 10.649 -4.382 1.00 0.00 H new ATOM 0 HD11 ILE A 38 12.894 13.044 -1.749 1.00 0.00 H new ATOM 0 HD12 ILE A 38 12.267 12.354 -3.265 1.00 0.00 H new ATOM 0 HD13 ILE A 38 11.657 11.766 -1.700 1.00 0.00 H new ATOM 562 N SER A 39 12.302 6.745 -2.434 1.00 0.00 N ATOM 563 CA SER A 39 12.016 5.443 -3.023 1.00 0.00 C ATOM 564 C SER A 39 10.719 4.866 -2.464 1.00 0.00 C ATOM 565 O SER A 39 10.039 4.083 -3.128 1.00 0.00 O ATOM 566 CB SER A 39 13.173 4.476 -2.760 1.00 0.00 C ATOM 567 OG SER A 39 13.033 3.845 -1.499 1.00 0.00 O ATOM 0 H SER A 39 13.049 6.739 -1.739 1.00 0.00 H new ATOM 0 HA SER A 39 11.900 5.576 -4.099 1.00 0.00 H new ATOM 0 HB2 SER A 39 13.206 3.722 -3.546 1.00 0.00 H new ATOM 0 HB3 SER A 39 14.119 5.017 -2.797 1.00 0.00 H new ATOM 0 HG SER A 39 12.924 4.526 -0.803 1.00 0.00 H new ATOM 573 N ARG A 40 10.384 5.258 -1.240 1.00 0.00 N ATOM 574 CA ARG A 40 9.170 4.780 -0.590 1.00 0.00 C ATOM 575 C ARG A 40 8.258 5.945 -0.217 1.00 0.00 C ATOM 576 O ARG A 40 8.390 6.531 0.858 1.00 0.00 O ATOM 577 CB ARG A 40 9.519 3.972 0.661 1.00 0.00 C ATOM 578 CG ARG A 40 8.431 2.998 1.081 1.00 0.00 C ATOM 579 CD ARG A 40 8.417 1.761 0.197 1.00 0.00 C ATOM 580 NE ARG A 40 9.324 0.727 0.688 1.00 0.00 N ATOM 581 CZ ARG A 40 9.675 -0.340 -0.021 1.00 0.00 C ATOM 582 NH1 ARG A 40 9.198 -0.512 -1.246 1.00 0.00 N ATOM 583 NH2 ARG A 40 10.504 -1.238 0.496 1.00 0.00 N ATOM 0 H ARG A 40 10.936 5.906 -0.678 1.00 0.00 H new ATOM 0 HA ARG A 40 8.641 4.137 -1.294 1.00 0.00 H new ATOM 0 HB2 ARG A 40 10.440 3.418 0.480 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.717 4.659 1.484 1.00 0.00 H new ATOM 0 HG2 ARG A 40 8.587 2.703 2.119 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.461 3.492 1.032 1.00 0.00 H new ATOM 0 HD2 ARG A 40 7.404 1.361 0.149 1.00 0.00 H new ATOM 0 HD3 ARG A 40 8.699 2.038 -0.819 1.00 0.00 H new ATOM 0 HE ARG A 40 9.709 0.830 1.627 1.00 0.00 H new ATOM 0 HH11 ARG A 40 8.560 0.176 -1.646 1.00 0.00 H new ATOM 0 HH12 ARG A 40 9.469 -1.332 -1.788 1.00 0.00 H new ATOM 0 HH21 ARG A 40 10.872 -1.109 1.438 1.00 0.00 H new ATOM 0 HH22 ARG A 40 10.773 -2.057 -0.049 1.00 0.00 H new ATOM 597 N ARG A 41 7.332 6.275 -1.112 1.00 0.00 N ATOM 598 CA ARG A 41 6.400 7.371 -0.878 1.00 0.00 C ATOM 599 C ARG A 41 5.167 6.884 -0.121 1.00 0.00 C ATOM 600 O ARG A 41 4.834 5.699 -0.153 1.00 0.00 O ATOM 601 CB ARG A 41 5.979 8.003 -2.206 1.00 0.00 C ATOM 602 CG ARG A 41 7.146 8.513 -3.035 1.00 0.00 C ATOM 603 CD ARG A 41 7.000 9.993 -3.352 1.00 0.00 C ATOM 604 NE ARG A 41 6.384 10.215 -4.657 1.00 0.00 N ATOM 605 CZ ARG A 41 5.896 11.386 -5.050 1.00 0.00 C ATOM 606 NH1 ARG A 41 5.952 12.436 -4.242 1.00 0.00 N ATOM 607 NH2 ARG A 41 5.350 11.509 -6.253 1.00 0.00 N ATOM 0 H ARG A 41 7.208 5.799 -2.005 1.00 0.00 H new ATOM 0 HA ARG A 41 6.906 8.121 -0.270 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.424 7.268 -2.789 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.298 8.830 -2.005 1.00 0.00 H new ATOM 0 HG2 ARG A 41 8.078 8.346 -2.495 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.210 7.946 -3.963 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.397 10.471 -2.580 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.981 10.467 -3.329 1.00 0.00 H new ATOM 0 HE ARG A 41 6.325 9.427 -5.302 1.00 0.00 H new ATOM 0 HH11 ARG A 41 6.371 12.345 -3.316 1.00 0.00 H new ATOM 0 HH12 ARG A 41 5.577 13.334 -4.546 1.00 0.00 H new ATOM 0 HH21 ARG A 41 5.305 10.704 -6.877 1.00 0.00 H new ATOM 0 HH22 ARG A 41 4.976 12.409 -6.554 1.00 0.00 H new ATOM 621 N LYS A 42 4.495 7.806 0.560 1.00 0.00 N ATOM 622 CA LYS A 42 3.300 7.472 1.325 1.00 0.00 C ATOM 623 C LYS A 42 2.062 7.484 0.433 1.00 0.00 C ATOM 624 O LYS A 42 2.012 8.202 -0.566 1.00 0.00 O ATOM 625 CB LYS A 42 3.117 8.458 2.481 1.00 0.00 C ATOM 626 CG LYS A 42 2.832 9.880 2.029 1.00 0.00 C ATOM 627 CD LYS A 42 2.393 10.756 3.190 1.00 0.00 C ATOM 628 CE LYS A 42 3.583 11.235 4.008 1.00 0.00 C ATOM 629 NZ LYS A 42 4.408 12.224 3.260 1.00 0.00 N ATOM 0 H LYS A 42 4.758 8.791 0.598 1.00 0.00 H new ATOM 0 HA LYS A 42 3.427 6.467 1.729 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.298 8.116 3.113 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.017 8.455 3.096 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.726 10.303 1.570 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.055 9.871 1.265 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.841 11.616 2.810 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.711 10.198 3.831 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.229 11.685 4.935 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.201 10.381 4.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.011 12.748 3.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 5.006 11.726 2.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 3.784 12.890 2.761 1.00 0.00 H new ATOM 643 N HIS A 43 1.065 6.686 0.802 1.00 0.00 N ATOM 644 CA HIS A 43 -0.174 6.607 0.036 1.00 0.00 C ATOM 645 C HIS A 43 -1.388 6.755 0.948 1.00 0.00 C ATOM 646 O HIS A 43 -1.312 6.485 2.148 1.00 0.00 O ATOM 647 CB HIS A 43 -0.247 5.280 -0.720 1.00 0.00 C ATOM 648 CG HIS A 43 0.648 5.223 -1.919 1.00 0.00 C ATOM 649 ND1 HIS A 43 0.179 5.295 -3.213 1.00 0.00 N ATOM 650 CD2 HIS A 43 1.993 5.101 -2.014 1.00 0.00 C ATOM 651 CE1 HIS A 43 1.196 5.219 -4.053 1.00 0.00 C ATOM 652 NE2 HIS A 43 2.308 5.101 -3.351 1.00 0.00 N ATOM 0 H HIS A 43 1.091 6.085 1.626 1.00 0.00 H new ATOM 0 HA HIS A 43 -0.181 7.427 -0.683 1.00 0.00 H new ATOM 0 HB2 HIS A 43 0.017 4.470 -0.041 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -1.276 5.108 -1.036 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -0.801 5.392 -3.480 1.00 0.00 H new ATOM 0 HD2 HIS A 43 2.689 5.019 -1.192 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.129 5.248 -5.131 1.00 0.00 H new ATOM 660 N HIS A 44 -2.506 7.184 0.373 1.00 0.00 N ATOM 661 CA HIS A 44 -3.736 7.368 1.135 1.00 0.00 C ATOM 662 C HIS A 44 -4.787 6.340 0.726 1.00 0.00 C ATOM 663 O HIS A 44 -5.162 6.252 -0.444 1.00 0.00 O ATOM 664 CB HIS A 44 -4.282 8.781 0.931 1.00 0.00 C ATOM 665 CG HIS A 44 -4.543 9.513 2.211 1.00 0.00 C ATOM 666 ND1 HIS A 44 -5.565 9.179 3.074 1.00 0.00 N ATOM 667 CD2 HIS A 44 -3.908 10.567 2.773 1.00 0.00 C ATOM 668 CE1 HIS A 44 -5.548 9.997 4.111 1.00 0.00 C ATOM 669 NE2 HIS A 44 -4.551 10.849 3.954 1.00 0.00 N ATOM 0 H HIS A 44 -2.586 7.411 -0.618 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.504 7.226 2.191 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.572 9.353 0.333 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.208 8.725 0.359 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -3.054 11.090 2.368 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.233 9.973 4.946 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -4.300 11.594 4.603 1.00 0.00 H new ATOM 677 N CYS A 45 -5.258 5.564 1.697 1.00 0.00 N ATOM 678 CA CYS A 45 -6.264 4.541 1.438 1.00 0.00 C ATOM 679 C CYS A 45 -7.605 5.175 1.081 1.00 0.00 C ATOM 680 O CYS A 45 -7.964 6.229 1.606 1.00 0.00 O ATOM 681 CB CYS A 45 -6.425 3.634 2.660 1.00 0.00 C ATOM 682 SG CYS A 45 -7.259 2.053 2.308 1.00 0.00 S ATOM 0 H CYS A 45 -4.959 5.624 2.670 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.928 3.942 0.591 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -5.440 3.428 3.078 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -6.990 4.168 3.424 1.00 0.00 H new ATOM 0 HG CYS A 45 -6.764 1.122 3.069 1.00 0.00 H new ATOM 687 N ARG A 46 -8.341 4.525 0.186 1.00 0.00 N ATOM 688 CA ARG A 46 -9.642 5.025 -0.242 1.00 0.00 C ATOM 689 C ARG A 46 -10.770 4.302 0.489 1.00 0.00 C ATOM 690 O ARG A 46 -11.917 4.311 0.044 1.00 0.00 O ATOM 691 CB ARG A 46 -9.806 4.853 -1.753 1.00 0.00 C ATOM 692 CG ARG A 46 -9.131 5.945 -2.567 1.00 0.00 C ATOM 693 CD ARG A 46 -7.748 5.517 -3.034 1.00 0.00 C ATOM 694 NE ARG A 46 -7.191 6.444 -4.016 1.00 0.00 N ATOM 695 CZ ARG A 46 -5.965 6.336 -4.514 1.00 0.00 C ATOM 696 NH1 ARG A 46 -5.172 5.347 -4.125 1.00 0.00 N ATOM 697 NH2 ARG A 46 -5.529 7.218 -5.404 1.00 0.00 N ATOM 0 H ARG A 46 -8.059 3.651 -0.257 1.00 0.00 H new ATOM 0 HA ARG A 46 -9.695 6.086 0.004 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -9.396 3.887 -2.047 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -10.869 4.835 -1.995 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -9.748 6.191 -3.431 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -9.049 6.851 -1.966 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.079 5.453 -2.176 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.805 4.519 -3.469 1.00 0.00 H new ATOM 0 HE ARG A 46 -7.776 7.216 -4.336 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.503 4.666 -3.441 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.231 5.267 -4.509 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -6.136 7.980 -5.706 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -4.587 7.134 -5.786 1.00 0.00 H new ATOM 711 N ASN A 47 -10.434 3.676 1.612 1.00 0.00 N ATOM 712 CA ASN A 47 -11.418 2.947 2.404 1.00 0.00 C ATOM 713 C ASN A 47 -11.378 3.389 3.863 1.00 0.00 C ATOM 714 O ASN A 47 -12.329 3.984 4.370 1.00 0.00 O ATOM 715 CB ASN A 47 -11.166 1.441 2.309 1.00 0.00 C ATOM 716 CG ASN A 47 -12.268 0.628 2.960 1.00 0.00 C ATOM 717 OD1 ASN A 47 -13.307 1.165 3.343 1.00 0.00 O ATOM 718 ND2 ASN A 47 -12.045 -0.675 3.088 1.00 0.00 N ATOM 0 H ASN A 47 -9.488 3.659 1.994 1.00 0.00 H new ATOM 0 HA ASN A 47 -12.407 3.169 2.002 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -11.079 1.155 1.261 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -10.214 1.204 2.784 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -12.750 -1.273 3.518 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -11.169 -1.077 2.756 1.00 0.00 H new ATOM 725 N CYS A 48 -10.269 3.096 4.534 1.00 0.00 N ATOM 726 CA CYS A 48 -10.102 3.463 5.935 1.00 0.00 C ATOM 727 C CYS A 48 -9.599 4.898 6.066 1.00 0.00 C ATOM 728 O CYS A 48 -9.870 5.574 7.057 1.00 0.00 O ATOM 729 CB CYS A 48 -9.127 2.504 6.623 1.00 0.00 C ATOM 730 SG CYS A 48 -7.446 2.526 5.922 1.00 0.00 S ATOM 0 H CYS A 48 -9.472 2.605 4.129 1.00 0.00 H new ATOM 0 HA CYS A 48 -11.075 3.392 6.421 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -9.071 2.757 7.682 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -9.523 1.491 6.558 1.00 0.00 H new ATOM 0 HG CYS A 48 -7.507 2.305 4.642 1.00 0.00 H new ATOM 735 N GLY A 49 -8.865 5.356 5.057 1.00 0.00 N ATOM 736 CA GLY A 49 -8.336 6.707 5.078 1.00 0.00 C ATOM 737 C GLY A 49 -7.198 6.869 6.066 1.00 0.00 C ATOM 738 O GLY A 49 -7.319 7.599 7.050 1.00 0.00 O ATOM 0 H GLY A 49 -8.627 4.816 4.225 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -7.987 6.973 4.080 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -9.135 7.403 5.332 1.00 0.00 H new ATOM 742 N HIS A 50 -6.088 6.184 5.806 1.00 0.00 N ATOM 743 CA HIS A 50 -4.923 6.255 6.681 1.00 0.00 C ATOM 744 C HIS A 50 -3.640 6.391 5.868 1.00 0.00 C ATOM 745 O HIS A 50 -3.653 6.261 4.644 1.00 0.00 O ATOM 746 CB HIS A 50 -4.849 5.011 7.568 1.00 0.00 C ATOM 747 CG HIS A 50 -5.684 5.109 8.808 1.00 0.00 C ATOM 748 ND1 HIS A 50 -5.146 5.294 10.064 1.00 0.00 N ATOM 749 CD2 HIS A 50 -7.025 5.048 8.980 1.00 0.00 C ATOM 750 CE1 HIS A 50 -6.120 5.341 10.955 1.00 0.00 C ATOM 751 NE2 HIS A 50 -7.271 5.194 10.323 1.00 0.00 N ATOM 0 H HIS A 50 -5.971 5.574 4.997 1.00 0.00 H new ATOM 0 HA HIS A 50 -5.027 7.137 7.313 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -5.170 4.144 6.991 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -3.811 4.838 7.852 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -7.764 4.910 8.205 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -5.997 5.477 12.019 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -8.192 5.190 10.761 1.00 0.00 H new ATOM 759 N ILE A 51 -2.534 6.656 6.556 1.00 0.00 N ATOM 760 CA ILE A 51 -1.243 6.810 5.897 1.00 0.00 C ATOM 761 C ILE A 51 -0.448 5.509 5.936 1.00 0.00 C ATOM 762 O ILE A 51 -0.302 4.889 6.990 1.00 0.00 O ATOM 763 CB ILE A 51 -0.409 7.928 6.548 1.00 0.00 C ATOM 764 CG1 ILE A 51 -1.170 9.255 6.502 1.00 0.00 C ATOM 765 CG2 ILE A 51 0.937 8.059 5.851 1.00 0.00 C ATOM 766 CD1 ILE A 51 -1.501 9.712 5.099 1.00 0.00 C ATOM 0 H ILE A 51 -2.506 6.768 7.569 1.00 0.00 H new ATOM 0 HA ILE A 51 -1.447 7.077 4.860 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.232 7.668 7.592 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -2.095 9.154 7.070 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -0.575 10.023 6.995 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.515 8.854 6.323 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.481 7.118 5.931 1.00 0.00 H new ATOM 0 HG23 ILE A 51 0.780 8.300 4.799 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -2.040 10.658 5.142 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -0.579 9.845 4.533 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -2.123 8.962 4.609 1.00 0.00 H new ATOM 778 N PHE A 52 0.066 5.102 4.780 1.00 0.00 N ATOM 779 CA PHE A 52 0.848 3.875 4.681 1.00 0.00 C ATOM 780 C PHE A 52 1.930 4.004 3.613 1.00 0.00 C ATOM 781 O PHE A 52 2.026 5.025 2.931 1.00 0.00 O ATOM 782 CB PHE A 52 -0.064 2.688 4.359 1.00 0.00 C ATOM 783 CG PHE A 52 -1.000 2.331 5.478 1.00 0.00 C ATOM 784 CD1 PHE A 52 -0.526 1.720 6.627 1.00 0.00 C ATOM 785 CD2 PHE A 52 -2.354 2.606 5.379 1.00 0.00 C ATOM 786 CE1 PHE A 52 -1.386 1.389 7.658 1.00 0.00 C ATOM 787 CE2 PHE A 52 -3.219 2.278 6.407 1.00 0.00 C ATOM 788 CZ PHE A 52 -2.734 1.670 7.548 1.00 0.00 C ATOM 0 H PHE A 52 -0.045 5.604 3.899 1.00 0.00 H new ATOM 0 HA PHE A 52 1.331 3.703 5.643 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.647 2.919 3.468 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.552 1.821 4.120 1.00 0.00 H new ATOM 0 HD1 PHE A 52 0.527 1.500 6.719 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.739 3.082 4.489 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -1.004 0.911 8.548 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -4.273 2.497 6.317 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.407 1.415 8.353 1.00 0.00 H new ATOM 798 N CYS A 53 2.743 2.962 3.474 1.00 0.00 N ATOM 799 CA CYS A 53 3.819 2.958 2.491 1.00 0.00 C ATOM 800 C CYS A 53 3.449 2.102 1.283 1.00 0.00 C ATOM 801 O CYS A 53 2.462 1.367 1.309 1.00 0.00 O ATOM 802 CB CYS A 53 5.112 2.437 3.121 1.00 0.00 C ATOM 803 SG CYS A 53 5.077 0.662 3.532 1.00 0.00 S ATOM 0 H CYS A 53 2.677 2.109 4.030 1.00 0.00 H new ATOM 0 HA CYS A 53 3.974 3.983 2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 53 5.939 2.624 2.435 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.316 3.005 4.029 1.00 0.00 H new ATOM 0 HG CYS A 53 3.944 0.370 4.098 1.00 0.00 H new ATOM 808 N ASN A 54 4.248 2.203 0.226 1.00 0.00 N ATOM 809 CA ASN A 54 4.004 1.438 -0.992 1.00 0.00 C ATOM 810 C ASN A 54 3.882 -0.051 -0.685 1.00 0.00 C ATOM 811 O ASN A 54 3.017 -0.740 -1.228 1.00 0.00 O ATOM 812 CB ASN A 54 5.132 1.671 -1.999 1.00 0.00 C ATOM 813 CG ASN A 54 4.714 2.585 -3.135 1.00 0.00 C ATOM 814 OD1 ASN A 54 3.856 2.233 -3.946 1.00 0.00 O ATOM 815 ND2 ASN A 54 5.319 3.765 -3.199 1.00 0.00 N ATOM 0 H ASN A 54 5.069 2.806 0.188 1.00 0.00 H new ATOM 0 HA ASN A 54 3.063 1.780 -1.423 1.00 0.00 H new ATOM 0 HB2 ASN A 54 5.990 2.104 -1.485 1.00 0.00 H new ATOM 0 HB3 ASN A 54 5.455 0.713 -2.407 1.00 0.00 H new ATOM 0 HD21 ASN A 54 5.079 4.422 -3.942 1.00 0.00 H new ATOM 0 HD22 ASN A 54 6.024 4.015 -2.506 1.00 0.00 H new ATOM 822 N THR A 55 4.753 -0.542 0.191 1.00 0.00 N ATOM 823 CA THR A 55 4.743 -1.949 0.572 1.00 0.00 C ATOM 824 C THR A 55 3.439 -2.322 1.267 1.00 0.00 C ATOM 825 O THR A 55 3.023 -3.480 1.250 1.00 0.00 O ATOM 826 CB THR A 55 5.923 -2.288 1.502 1.00 0.00 C ATOM 827 OG1 THR A 55 6.996 -1.364 1.289 1.00 0.00 O ATOM 828 CG2 THR A 55 6.413 -3.707 1.260 1.00 0.00 C ATOM 0 H THR A 55 5.474 0.014 0.650 1.00 0.00 H new ATOM 0 HA THR A 55 4.838 -2.526 -0.348 1.00 0.00 H new ATOM 0 HB THR A 55 5.578 -2.211 2.533 1.00 0.00 H new ATOM 0 HG1 THR A 55 7.742 -1.585 1.885 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.246 -3.923 1.928 1.00 0.00 H new ATOM 0 HG22 THR A 55 5.602 -4.410 1.452 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.742 -3.807 0.226 1.00 0.00 H new ATOM 836 N CYS A 56 2.796 -1.332 1.879 1.00 0.00 N ATOM 837 CA CYS A 56 1.538 -1.556 2.581 1.00 0.00 C ATOM 838 C CYS A 56 0.349 -1.335 1.650 1.00 0.00 C ATOM 839 O CYS A 56 -0.722 -1.909 1.849 1.00 0.00 O ATOM 840 CB CYS A 56 1.433 -0.624 3.791 1.00 0.00 C ATOM 841 SG CYS A 56 2.390 -1.175 5.239 1.00 0.00 S ATOM 0 H CYS A 56 3.126 -0.367 1.903 1.00 0.00 H new ATOM 0 HA CYS A 56 1.521 -2.590 2.924 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.773 0.370 3.501 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.385 -0.532 4.075 1.00 0.00 H new ATOM 0 HG CYS A 56 2.873 -0.140 5.859 1.00 0.00 H new ATOM 846 N SER A 57 0.547 -0.501 0.635 1.00 0.00 N ATOM 847 CA SER A 57 -0.509 -0.202 -0.325 1.00 0.00 C ATOM 848 C SER A 57 -0.283 -0.954 -1.634 1.00 0.00 C ATOM 849 O SER A 57 -0.314 -0.365 -2.714 1.00 0.00 O ATOM 850 CB SER A 57 -0.573 1.303 -0.593 1.00 0.00 C ATOM 851 OG SER A 57 0.607 1.757 -1.233 1.00 0.00 O ATOM 0 H SER A 57 1.429 -0.020 0.456 1.00 0.00 H new ATOM 0 HA SER A 57 -1.457 -0.528 0.102 1.00 0.00 H new ATOM 0 HB2 SER A 57 -1.438 1.528 -1.216 1.00 0.00 H new ATOM 0 HB3 SER A 57 -0.709 1.838 0.347 1.00 0.00 H new ATOM 0 HG SER A 57 0.715 1.291 -2.088 1.00 0.00 H new ATOM 857 N SER A 58 -0.056 -2.259 -1.527 1.00 0.00 N ATOM 858 CA SER A 58 0.179 -3.092 -2.701 1.00 0.00 C ATOM 859 C SER A 58 -1.006 -4.019 -2.956 1.00 0.00 C ATOM 860 O SER A 58 -0.832 -5.195 -3.270 1.00 0.00 O ATOM 861 CB SER A 58 1.455 -3.917 -2.519 1.00 0.00 C ATOM 862 OG SER A 58 1.246 -4.988 -1.616 1.00 0.00 O ATOM 0 H SER A 58 -0.030 -2.762 -0.640 1.00 0.00 H new ATOM 0 HA SER A 58 0.297 -2.436 -3.563 1.00 0.00 H new ATOM 0 HB2 SER A 58 1.779 -4.308 -3.483 1.00 0.00 H new ATOM 0 HB3 SER A 58 2.256 -3.277 -2.149 1.00 0.00 H new ATOM 0 HG SER A 58 0.568 -5.595 -1.980 1.00 0.00 H new ATOM 868 N ASN A 59 -2.212 -3.478 -2.817 1.00 0.00 N ATOM 869 CA ASN A 59 -3.427 -4.255 -3.032 1.00 0.00 C ATOM 870 C ASN A 59 -4.562 -3.364 -3.529 1.00 0.00 C ATOM 871 O ASN A 59 -4.530 -2.146 -3.353 1.00 0.00 O ATOM 872 CB ASN A 59 -3.844 -4.956 -1.738 1.00 0.00 C ATOM 873 CG ASN A 59 -3.571 -4.111 -0.508 1.00 0.00 C ATOM 874 OD1 ASN A 59 -4.436 -3.365 -0.050 1.00 0.00 O ATOM 875 ND2 ASN A 59 -2.364 -4.225 0.031 1.00 0.00 N ATOM 0 H ASN A 59 -2.374 -2.505 -2.557 1.00 0.00 H new ATOM 0 HA ASN A 59 -3.218 -5.006 -3.794 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -4.907 -5.194 -1.783 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -3.309 -5.902 -1.652 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -2.122 -3.681 0.859 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -1.678 -4.856 -0.383 1.00 0.00 H new ATOM 882 N GLU A 60 -5.563 -3.980 -4.150 1.00 0.00 N ATOM 883 CA GLU A 60 -6.707 -3.243 -4.673 1.00 0.00 C ATOM 884 C GLU A 60 -7.994 -4.046 -4.507 1.00 0.00 C ATOM 885 O GLU A 60 -7.976 -5.277 -4.519 1.00 0.00 O ATOM 886 CB GLU A 60 -6.491 -2.903 -6.149 1.00 0.00 C ATOM 887 CG GLU A 60 -5.389 -1.883 -6.384 1.00 0.00 C ATOM 888 CD GLU A 60 -4.777 -1.995 -7.767 1.00 0.00 C ATOM 889 OE1 GLU A 60 -5.459 -1.635 -8.749 1.00 0.00 O ATOM 890 OE2 GLU A 60 -3.615 -2.442 -7.866 1.00 0.00 O ATOM 0 H GLU A 60 -5.605 -4.988 -4.303 1.00 0.00 H new ATOM 0 HA GLU A 60 -6.801 -2.318 -4.105 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -6.250 -3.817 -6.692 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -7.423 -2.521 -6.565 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -5.793 -0.880 -6.249 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -4.610 -2.016 -5.634 1.00 0.00 H new ATOM 897 N LEU A 61 -9.108 -3.340 -4.352 1.00 0.00 N ATOM 898 CA LEU A 61 -10.405 -3.986 -4.183 1.00 0.00 C ATOM 899 C LEU A 61 -11.533 -3.078 -4.664 1.00 0.00 C ATOM 900 O LEU A 61 -11.455 -1.856 -4.539 1.00 0.00 O ATOM 901 CB LEU A 61 -10.625 -4.356 -2.715 1.00 0.00 C ATOM 902 CG LEU A 61 -11.499 -5.584 -2.456 1.00 0.00 C ATOM 903 CD1 LEU A 61 -10.788 -6.850 -2.908 1.00 0.00 C ATOM 904 CD2 LEU A 61 -11.868 -5.675 -0.983 1.00 0.00 C ATOM 0 H LEU A 61 -9.140 -2.321 -4.340 1.00 0.00 H new ATOM 0 HA LEU A 61 -10.412 -4.894 -4.786 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -9.652 -4.524 -2.254 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -11.075 -3.502 -2.209 1.00 0.00 H new ATOM 0 HG LEU A 61 -12.417 -5.481 -3.034 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -11.425 -7.713 -2.716 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -10.575 -6.786 -3.975 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -9.854 -6.959 -2.357 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -12.490 -6.555 -0.817 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -10.960 -5.754 -0.385 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -12.419 -4.781 -0.690 1.00 0.00 H new ATOM 916 N ALA A 62 -12.580 -3.684 -5.213 1.00 0.00 N ATOM 917 CA ALA A 62 -13.726 -2.931 -5.708 1.00 0.00 C ATOM 918 C ALA A 62 -14.689 -2.588 -4.577 1.00 0.00 C ATOM 919 O ALA A 62 -15.450 -3.439 -4.116 1.00 0.00 O ATOM 920 CB ALA A 62 -14.444 -3.717 -6.795 1.00 0.00 C ATOM 0 H ALA A 62 -12.659 -4.695 -5.326 1.00 0.00 H new ATOM 0 HA ALA A 62 -13.359 -1.997 -6.132 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -15.298 -3.143 -7.156 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -13.758 -3.905 -7.621 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -14.791 -4.667 -6.388 1.00 0.00 H new ATOM 926 N LEU A 63 -14.650 -1.336 -4.133 1.00 0.00 N ATOM 927 CA LEU A 63 -15.520 -0.880 -3.054 1.00 0.00 C ATOM 928 C LEU A 63 -16.833 -0.336 -3.606 1.00 0.00 C ATOM 929 O LEU A 63 -16.935 0.043 -4.773 1.00 0.00 O ATOM 930 CB LEU A 63 -14.816 0.197 -2.226 1.00 0.00 C ATOM 931 CG LEU A 63 -13.862 -0.306 -1.142 1.00 0.00 C ATOM 932 CD1 LEU A 63 -13.110 0.857 -0.512 1.00 0.00 C ATOM 933 CD2 LEU A 63 -14.624 -1.087 -0.082 1.00 0.00 C ATOM 0 H LEU A 63 -14.026 -0.619 -4.503 1.00 0.00 H new ATOM 0 HA LEU A 63 -15.743 -1.734 -2.414 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -14.256 0.840 -2.905 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -15.577 0.818 -1.753 1.00 0.00 H new ATOM 0 HG LEU A 63 -13.136 -0.974 -1.605 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -12.436 0.480 0.257 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -12.533 1.375 -1.278 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -13.822 1.550 -0.063 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -13.929 -1.437 0.681 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -15.373 -0.442 0.377 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -15.117 -1.942 -0.544 1.00 0.00 H new ATOM 945 N PRO A 64 -17.864 -0.295 -2.749 1.00 0.00 N ATOM 946 CA PRO A 64 -19.189 0.204 -3.128 1.00 0.00 C ATOM 947 C PRO A 64 -19.196 1.710 -3.363 1.00 0.00 C ATOM 948 O PRO A 64 -20.125 2.250 -3.965 1.00 0.00 O ATOM 949 CB PRO A 64 -20.061 -0.153 -1.922 1.00 0.00 C ATOM 950 CG PRO A 64 -19.112 -0.224 -0.776 1.00 0.00 C ATOM 951 CD PRO A 64 -17.814 -0.730 -1.343 1.00 0.00 C ATOM 0 HA PRO A 64 -19.535 -0.231 -4.065 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -20.830 0.600 -1.753 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -20.573 -1.104 -2.071 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -18.981 0.756 -0.316 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -19.486 -0.893 -0.001 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -16.955 -0.307 -0.822 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -17.735 -1.814 -1.260 1.00 0.00 H new ATOM 959 N SER A 65 -18.156 2.385 -2.885 1.00 0.00 N ATOM 960 CA SER A 65 -18.044 3.830 -3.040 1.00 0.00 C ATOM 961 C SER A 65 -17.613 4.193 -4.458 1.00 0.00 C ATOM 962 O SER A 65 -18.233 5.032 -5.111 1.00 0.00 O ATOM 963 CB SER A 65 -17.045 4.397 -2.030 1.00 0.00 C ATOM 964 OG SER A 65 -16.909 3.540 -0.910 1.00 0.00 O ATOM 0 H SER A 65 -17.378 1.953 -2.386 1.00 0.00 H new ATOM 0 HA SER A 65 -19.025 4.267 -2.854 1.00 0.00 H new ATOM 0 HB2 SER A 65 -16.075 4.531 -2.509 1.00 0.00 H new ATOM 0 HB3 SER A 65 -17.376 5.382 -1.700 1.00 0.00 H new ATOM 0 HG SER A 65 -16.264 3.924 -0.280 1.00 0.00 H new ATOM 970 N TYR A 66 -16.547 3.554 -4.926 1.00 0.00 N ATOM 971 CA TYR A 66 -16.030 3.810 -6.265 1.00 0.00 C ATOM 972 C TYR A 66 -16.489 2.731 -7.242 1.00 0.00 C ATOM 973 O TYR A 66 -16.775 1.595 -6.862 1.00 0.00 O ATOM 974 CB TYR A 66 -14.502 3.875 -6.241 1.00 0.00 C ATOM 975 CG TYR A 66 -13.957 4.965 -5.346 1.00 0.00 C ATOM 976 CD1 TYR A 66 -13.793 6.261 -5.818 1.00 0.00 C ATOM 977 CD2 TYR A 66 -13.606 4.698 -4.029 1.00 0.00 C ATOM 978 CE1 TYR A 66 -13.294 7.260 -5.004 1.00 0.00 C ATOM 979 CE2 TYR A 66 -13.108 5.690 -3.207 1.00 0.00 C ATOM 980 CZ TYR A 66 -12.953 6.970 -3.699 1.00 0.00 C ATOM 981 OH TYR A 66 -12.457 7.962 -2.885 1.00 0.00 O ATOM 0 H TYR A 66 -16.024 2.855 -4.398 1.00 0.00 H new ATOM 0 HA TYR A 66 -16.423 4.770 -6.601 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -14.111 2.914 -5.908 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -14.137 4.033 -7.256 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -14.060 6.492 -6.839 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -13.725 3.697 -3.641 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -13.172 8.262 -5.387 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -12.841 5.465 -2.185 1.00 0.00 H new ATOM 0 HH TYR A 66 -12.268 7.593 -1.997 1.00 0.00 H new ATOM 991 N PRO A 67 -16.560 3.093 -8.531 1.00 0.00 N ATOM 992 CA PRO A 67 -16.982 2.171 -9.590 1.00 0.00 C ATOM 993 C PRO A 67 -15.951 1.078 -9.852 1.00 0.00 C ATOM 994 O PRO A 67 -16.301 -0.085 -10.052 1.00 0.00 O ATOM 995 CB PRO A 67 -17.122 3.078 -10.815 1.00 0.00 C ATOM 996 CG PRO A 67 -16.209 4.224 -10.545 1.00 0.00 C ATOM 997 CD PRO A 67 -16.233 4.430 -9.055 1.00 0.00 C ATOM 0 HA PRO A 67 -17.898 1.641 -9.328 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -16.841 2.555 -11.729 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -18.151 3.414 -10.943 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -15.199 4.009 -10.893 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -16.542 5.120 -11.068 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -15.271 4.783 -8.683 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -16.979 5.169 -8.763 1.00 0.00 H new ATOM 1005 N LYS A 68 -14.678 1.459 -9.850 1.00 0.00 N ATOM 1006 CA LYS A 68 -13.595 0.512 -10.085 1.00 0.00 C ATOM 1007 C LYS A 68 -12.742 0.338 -8.833 1.00 0.00 C ATOM 1008 O LYS A 68 -12.711 1.195 -7.949 1.00 0.00 O ATOM 1009 CB LYS A 68 -12.720 0.985 -11.249 1.00 0.00 C ATOM 1010 CG LYS A 68 -12.441 2.478 -11.232 1.00 0.00 C ATOM 1011 CD LYS A 68 -11.176 2.817 -12.002 1.00 0.00 C ATOM 1012 CE LYS A 68 -10.511 4.072 -11.458 1.00 0.00 C ATOM 1013 NZ LYS A 68 -9.915 3.846 -10.112 1.00 0.00 N ATOM 0 H LYS A 68 -14.371 2.418 -9.688 1.00 0.00 H new ATOM 0 HA LYS A 68 -14.038 -0.451 -10.338 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -11.773 0.446 -11.223 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -13.208 0.726 -12.188 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -13.286 3.012 -11.666 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -12.343 2.819 -10.201 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -10.479 1.981 -11.945 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -11.417 2.959 -13.055 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -9.734 4.400 -12.149 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -11.245 4.876 -11.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -9.189 4.568 -9.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -10.659 3.911 -9.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -9.481 2.902 -10.079 1.00 0.00 H new ATOM 1027 N PRO A 69 -12.032 -0.797 -8.752 1.00 0.00 N ATOM 1028 CA PRO A 69 -11.165 -1.109 -7.612 1.00 0.00 C ATOM 1029 C PRO A 69 -9.929 -0.217 -7.564 1.00 0.00 C ATOM 1030 O PRO A 69 -9.145 -0.172 -8.512 1.00 0.00 O ATOM 1031 CB PRO A 69 -10.763 -2.565 -7.860 1.00 0.00 C ATOM 1032 CG PRO A 69 -10.884 -2.746 -9.334 1.00 0.00 C ATOM 1033 CD PRO A 69 -12.021 -1.863 -9.768 1.00 0.00 C ATOM 0 HA PRO A 69 -11.670 -0.948 -6.660 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -9.746 -2.758 -7.520 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -11.415 -3.253 -7.322 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -9.959 -2.467 -9.839 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -11.082 -3.788 -9.584 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -11.859 -1.463 -10.769 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -12.966 -2.406 -9.791 1.00 0.00 H new ATOM 1041 N VAL A 70 -9.760 0.492 -6.452 1.00 0.00 N ATOM 1042 CA VAL A 70 -8.618 1.382 -6.279 1.00 0.00 C ATOM 1043 C VAL A 70 -7.564 0.754 -5.373 1.00 0.00 C ATOM 1044 O VAL A 70 -7.719 -0.379 -4.916 1.00 0.00 O ATOM 1045 CB VAL A 70 -9.047 2.737 -5.686 1.00 0.00 C ATOM 1046 CG1 VAL A 70 -9.830 3.544 -6.711 1.00 0.00 C ATOM 1047 CG2 VAL A 70 -9.866 2.529 -4.421 1.00 0.00 C ATOM 0 H VAL A 70 -10.399 0.467 -5.658 1.00 0.00 H new ATOM 0 HA VAL A 70 -8.192 1.546 -7.269 1.00 0.00 H new ATOM 0 HB VAL A 70 -8.151 3.299 -5.423 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -10.125 4.498 -6.274 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -9.206 3.723 -7.587 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -10.721 2.990 -7.007 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -10.161 3.497 -4.015 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -10.757 1.947 -4.656 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -9.267 1.994 -3.684 1.00 0.00 H new ATOM 1057 N ARG A 71 -6.493 1.498 -5.116 1.00 0.00 N ATOM 1058 CA ARG A 71 -5.413 1.015 -4.265 1.00 0.00 C ATOM 1059 C ARG A 71 -5.785 1.140 -2.791 1.00 0.00 C ATOM 1060 O ARG A 71 -6.202 2.204 -2.333 1.00 0.00 O ATOM 1061 CB ARG A 71 -4.127 1.793 -4.546 1.00 0.00 C ATOM 1062 CG ARG A 71 -2.865 0.959 -4.398 1.00 0.00 C ATOM 1063 CD ARG A 71 -1.651 1.679 -4.963 1.00 0.00 C ATOM 1064 NE ARG A 71 -0.689 0.752 -5.552 1.00 0.00 N ATOM 1065 CZ ARG A 71 -0.853 0.179 -6.740 1.00 0.00 C ATOM 1066 NH1 ARG A 71 -1.936 0.438 -7.460 1.00 0.00 N ATOM 1067 NH2 ARG A 71 0.067 -0.654 -7.208 1.00 0.00 N ATOM 0 H ARG A 71 -6.350 2.438 -5.485 1.00 0.00 H new ATOM 0 HA ARG A 71 -5.249 -0.038 -4.492 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -4.170 2.195 -5.558 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -4.072 2.644 -3.867 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -2.698 0.734 -3.345 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -2.995 0.006 -4.911 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -1.974 2.395 -5.719 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -1.166 2.249 -4.170 1.00 0.00 H new ATOM 0 HE ARG A 71 0.155 0.532 -5.023 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -2.645 1.078 -7.102 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -2.060 -0.003 -8.371 1.00 0.00 H new ATOM 0 HH21 ARG A 71 0.901 -0.855 -6.656 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -0.059 -1.093 -8.120 1.00 0.00 H new ATOM 1081 N VAL A 72 -5.632 0.046 -2.052 1.00 0.00 N ATOM 1082 CA VAL A 72 -5.951 0.033 -0.629 1.00 0.00 C ATOM 1083 C VAL A 72 -4.779 -0.493 0.192 1.00 0.00 C ATOM 1084 O VAL A 72 -3.731 -0.842 -0.353 1.00 0.00 O ATOM 1085 CB VAL A 72 -7.194 -0.830 -0.341 1.00 0.00 C ATOM 1086 CG1 VAL A 72 -8.443 -0.173 -0.907 1.00 0.00 C ATOM 1087 CG2 VAL A 72 -7.013 -2.230 -0.908 1.00 0.00 C ATOM 0 H VAL A 72 -5.289 -0.843 -2.415 1.00 0.00 H new ATOM 0 HA VAL A 72 -6.159 1.064 -0.341 1.00 0.00 H new ATOM 0 HB VAL A 72 -7.315 -0.914 0.739 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -9.311 -0.797 -0.694 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -8.579 0.806 -0.448 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -8.336 -0.057 -1.985 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -7.900 -2.826 -0.695 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -6.866 -2.170 -1.986 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -6.143 -2.699 -0.449 1.00 0.00 H new ATOM 1097 N CYS A 73 -4.962 -0.547 1.507 1.00 0.00 N ATOM 1098 CA CYS A 73 -3.921 -1.030 2.406 1.00 0.00 C ATOM 1099 C CYS A 73 -4.183 -2.477 2.815 1.00 0.00 C ATOM 1100 O CYS A 73 -5.321 -2.946 2.780 1.00 0.00 O ATOM 1101 CB CYS A 73 -3.840 -0.144 3.650 1.00 0.00 C ATOM 1102 SG CYS A 73 -5.284 -0.276 4.752 1.00 0.00 S ATOM 0 H CYS A 73 -5.823 -0.262 1.974 1.00 0.00 H new ATOM 0 HA CYS A 73 -2.970 -0.987 1.875 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -2.943 -0.405 4.211 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -3.729 0.894 3.337 1.00 0.00 H new ATOM 0 HG CYS A 73 -5.792 0.905 4.945 1.00 0.00 H new ATOM 1107 N ASP A 74 -3.123 -3.178 3.202 1.00 0.00 N ATOM 1108 CA ASP A 74 -3.238 -4.570 3.619 1.00 0.00 C ATOM 1109 C ASP A 74 -4.246 -4.716 4.755 1.00 0.00 C ATOM 1110 O ASP A 74 -4.863 -5.768 4.920 1.00 0.00 O ATOM 1111 CB ASP A 74 -1.875 -5.108 4.058 1.00 0.00 C ATOM 1112 CG ASP A 74 -1.795 -6.619 3.974 1.00 0.00 C ATOM 1113 OD1 ASP A 74 -1.793 -7.151 2.844 1.00 0.00 O ATOM 1114 OD2 ASP A 74 -1.734 -7.271 5.038 1.00 0.00 O ATOM 0 H ASP A 74 -2.174 -2.805 3.236 1.00 0.00 H new ATOM 0 HA ASP A 74 -3.592 -5.150 2.767 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -1.097 -4.671 3.433 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -1.676 -4.793 5.082 1.00 0.00 H new ATOM 1119 N SER A 75 -4.407 -3.653 5.536 1.00 0.00 N ATOM 1120 CA SER A 75 -5.336 -3.664 6.660 1.00 0.00 C ATOM 1121 C SER A 75 -6.779 -3.742 6.171 1.00 0.00 C ATOM 1122 O SER A 75 -7.658 -4.247 6.871 1.00 0.00 O ATOM 1123 CB SER A 75 -5.145 -2.413 7.520 1.00 0.00 C ATOM 1124 OG SER A 75 -4.870 -2.756 8.867 1.00 0.00 O ATOM 0 H SER A 75 -3.906 -2.773 5.411 1.00 0.00 H new ATOM 0 HA SER A 75 -5.126 -4.547 7.264 1.00 0.00 H new ATOM 0 HB2 SER A 75 -4.327 -1.814 7.120 1.00 0.00 H new ATOM 0 HB3 SER A 75 -6.043 -1.796 7.475 1.00 0.00 H new ATOM 0 HG SER A 75 -4.750 -1.939 9.395 1.00 0.00 H new ATOM 1130 N CYS A 76 -7.017 -3.240 4.964 1.00 0.00 N ATOM 1131 CA CYS A 76 -8.352 -3.252 4.379 1.00 0.00 C ATOM 1132 C CYS A 76 -8.541 -4.469 3.478 1.00 0.00 C ATOM 1133 O CYS A 76 -9.556 -5.161 3.556 1.00 0.00 O ATOM 1134 CB CYS A 76 -8.593 -1.969 3.580 1.00 0.00 C ATOM 1135 SG CYS A 76 -8.897 -0.498 4.610 1.00 0.00 S ATOM 0 H CYS A 76 -6.301 -2.819 4.371 1.00 0.00 H new ATOM 0 HA CYS A 76 -9.077 -3.308 5.191 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -7.728 -1.782 2.944 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -9.447 -2.120 2.920 1.00 0.00 H new ATOM 0 HG CYS A 76 -7.763 0.057 4.919 1.00 0.00 H new ATOM 1140 N HIS A 77 -7.555 -4.723 2.624 1.00 0.00 N ATOM 1141 CA HIS A 77 -7.611 -5.857 1.708 1.00 0.00 C ATOM 1142 C HIS A 77 -7.901 -7.151 2.462 1.00 0.00 C ATOM 1143 O HIS A 77 -8.795 -7.912 2.091 1.00 0.00 O ATOM 1144 CB HIS A 77 -6.295 -5.985 0.939 1.00 0.00 C ATOM 1145 CG HIS A 77 -6.409 -6.802 -0.311 1.00 0.00 C ATOM 1146 ND1 HIS A 77 -5.677 -7.951 -0.528 1.00 0.00 N ATOM 1147 CD2 HIS A 77 -7.176 -6.632 -1.413 1.00 0.00 C ATOM 1148 CE1 HIS A 77 -5.988 -8.451 -1.711 1.00 0.00 C ATOM 1149 NE2 HIS A 77 -6.896 -7.669 -2.268 1.00 0.00 N ATOM 0 H HIS A 77 -6.708 -4.160 2.547 1.00 0.00 H new ATOM 0 HA HIS A 77 -8.421 -5.680 1.000 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -5.936 -4.989 0.681 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -5.545 -6.435 1.590 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -7.878 -5.830 -1.587 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -5.571 -9.346 -2.148 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -7.320 -7.813 -3.185 1.00 0.00 H new ATOM 1157 N THR A 78 -7.139 -7.396 3.524 1.00 0.00 N ATOM 1158 CA THR A 78 -7.312 -8.598 4.329 1.00 0.00 C ATOM 1159 C THR A 78 -8.655 -8.587 5.050 1.00 0.00 C ATOM 1160 O THR A 78 -9.382 -9.582 5.045 1.00 0.00 O ATOM 1161 CB THR A 78 -6.185 -8.745 5.369 1.00 0.00 C ATOM 1162 OG1 THR A 78 -4.910 -8.704 4.718 1.00 0.00 O ATOM 1163 CG2 THR A 78 -6.326 -10.049 6.138 1.00 0.00 C ATOM 0 H THR A 78 -6.395 -6.777 3.846 1.00 0.00 H new ATOM 0 HA THR A 78 -7.277 -9.445 3.644 1.00 0.00 H new ATOM 0 HB THR A 78 -6.259 -7.917 6.073 1.00 0.00 H new ATOM 0 HG1 THR A 78 -4.614 -7.773 4.636 1.00 0.00 H new ATOM 0 HG21 THR A 78 -5.519 -10.131 6.866 1.00 0.00 H new ATOM 0 HG22 THR A 78 -7.285 -10.064 6.655 1.00 0.00 H new ATOM 0 HG23 THR A 78 -6.275 -10.888 5.444 1.00 0.00 H new ATOM 1171 N LEU A 79 -8.980 -7.458 5.669 1.00 0.00 N ATOM 1172 CA LEU A 79 -10.238 -7.318 6.395 1.00 0.00 C ATOM 1173 C LEU A 79 -11.426 -7.624 5.489 1.00 0.00 C ATOM 1174 O LEU A 79 -12.195 -8.551 5.747 1.00 0.00 O ATOM 1175 CB LEU A 79 -10.367 -5.903 6.963 1.00 0.00 C ATOM 1176 CG LEU A 79 -11.726 -5.543 7.564 1.00 0.00 C ATOM 1177 CD1 LEU A 79 -12.140 -6.573 8.603 1.00 0.00 C ATOM 1178 CD2 LEU A 79 -11.685 -4.150 8.177 1.00 0.00 C ATOM 0 H LEU A 79 -8.390 -6.626 5.683 1.00 0.00 H new ATOM 0 HA LEU A 79 -10.237 -8.034 7.217 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -9.606 -5.771 7.732 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -10.144 -5.192 6.168 1.00 0.00 H new ATOM 0 HG LEU A 79 -12.468 -5.545 6.765 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -13.110 -6.300 9.020 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -12.210 -7.555 8.134 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -11.398 -6.604 9.401 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -12.660 -3.910 8.600 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -10.931 -4.121 8.964 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -11.434 -3.421 7.407 1.00 0.00 H new ATOM 1190 N LEU A 80 -11.570 -6.841 4.425 1.00 0.00 N ATOM 1191 CA LEU A 80 -12.664 -7.030 3.478 1.00 0.00 C ATOM 1192 C LEU A 80 -12.722 -8.475 2.994 1.00 0.00 C ATOM 1193 O LEU A 80 -13.759 -9.133 3.094 1.00 0.00 O ATOM 1194 CB LEU A 80 -12.500 -6.087 2.285 1.00 0.00 C ATOM 1195 CG LEU A 80 -12.670 -4.596 2.580 1.00 0.00 C ATOM 1196 CD1 LEU A 80 -11.877 -3.761 1.585 1.00 0.00 C ATOM 1197 CD2 LEU A 80 -14.142 -4.210 2.548 1.00 0.00 C ATOM 0 H LEU A 80 -10.943 -6.069 4.196 1.00 0.00 H new ATOM 0 HA LEU A 80 -13.599 -6.800 3.990 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -11.509 -6.242 1.858 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -13.224 -6.371 1.521 1.00 0.00 H new ATOM 0 HG LEU A 80 -12.284 -4.397 3.580 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -12.010 -2.703 1.810 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -10.820 -4.017 1.656 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -12.232 -3.964 0.575 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -14.244 -3.146 2.760 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -14.553 -4.424 1.561 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -14.685 -4.783 3.300 1.00 0.00 H new ATOM 1209 N LEU A 81 -11.602 -8.964 2.473 1.00 0.00 N ATOM 1210 CA LEU A 81 -11.525 -10.333 1.975 1.00 0.00 C ATOM 1211 C LEU A 81 -12.010 -11.324 3.029 1.00 0.00 C ATOM 1212 O LEU A 81 -12.567 -12.371 2.699 1.00 0.00 O ATOM 1213 CB LEU A 81 -10.089 -10.668 1.567 1.00 0.00 C ATOM 1214 CG LEU A 81 -9.673 -10.235 0.161 1.00 0.00 C ATOM 1215 CD1 LEU A 81 -8.173 -9.986 0.101 1.00 0.00 C ATOM 1216 CD2 LEU A 81 -10.083 -11.283 -0.863 1.00 0.00 C ATOM 0 H LEU A 81 -10.735 -8.433 2.384 1.00 0.00 H new ATOM 0 HA LEU A 81 -12.173 -10.413 1.102 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -9.411 -10.204 2.284 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -9.951 -11.746 1.649 1.00 0.00 H new ATOM 0 HG LEU A 81 -10.185 -9.303 -0.078 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -7.895 -9.679 -0.907 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -7.906 -9.199 0.807 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -7.642 -10.902 0.361 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -9.779 -10.958 -1.858 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -9.599 -12.231 -0.627 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -11.165 -11.412 -0.838 1.00 0.00 H new ATOM 1228 N GLN A 82 -11.796 -10.984 4.296 1.00 0.00 N ATOM 1229 CA GLN A 82 -12.213 -11.844 5.397 1.00 0.00 C ATOM 1230 C GLN A 82 -13.480 -11.308 6.056 1.00 0.00 C ATOM 1231 O GLN A 82 -13.587 -11.272 7.282 1.00 0.00 O ATOM 1232 CB GLN A 82 -11.095 -11.959 6.434 1.00 0.00 C ATOM 1233 CG GLN A 82 -9.865 -12.692 5.924 1.00 0.00 C ATOM 1234 CD GLN A 82 -9.477 -13.864 6.804 1.00 0.00 C ATOM 1235 OE1 GLN A 82 -9.853 -15.006 6.539 1.00 0.00 O ATOM 1236 NE2 GLN A 82 -8.720 -13.587 7.860 1.00 0.00 N ATOM 0 H GLN A 82 -11.337 -10.120 4.585 1.00 0.00 H new ATOM 0 HA GLN A 82 -12.426 -12.833 4.992 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -10.804 -10.959 6.755 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -11.478 -12.477 7.313 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -10.054 -13.050 4.912 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -9.029 -11.994 5.865 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -8.431 -12.626 8.042 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -8.428 -14.335 8.488 1.00 0.00 H new