USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 411 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 49 CYS SG : rot 161:sc= -0.0607 USER MOD Set 1.2: A 52 CYS SG : rot -50:sc= 0.97! USER MOD Set 1.3: A 54 SER OG : rot -87:sc= 1.16 USER MOD Set 1.4: A 55 HIS : no HD1:sc= -3.11! C(o=-2.1!,f=-4.8!) USER MOD Set 1.5: A 73 CYS SG : rot -121:sc= 0.0151 USER MOD Set 1.6: A 76 CYS SG : rot 84:sc= -1.06 USER MOD Set 2.1: A 24 CYS SG : rot 88:sc= 0.204 USER MOD Set 2.2: A 29 CYS SG : rot 57:sc= -0.184 USER MOD Set 2.3: A 57 THR OG1 : rot -90:sc= -0.191 USER MOD Set 2.4: A 61 CYS SG : rot 6:sc= -4.9! USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.366 K(o=-0.37,f=-1) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.0701 USER MOD Single : A 58 HIS : no HD1:sc= -4.1! C(o=-4.1!,f=-4.8!) USER MOD Single : A 62 SER OG : rot 177:sc= 1.17 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 67 ASN :FLIP amide:sc= -0.167 F(o=-0.8,f=-0.17) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00893) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 ASN :FLIP amide:sc= -0.251 F(o=-1.9!,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 294 N ARG A 22 -3.105 10.813 -0.606 1.00 0.00 N ATOM 295 CA ARG A 22 -1.704 10.563 -0.290 1.00 0.00 C ATOM 296 C ARG A 22 -1.552 10.054 1.141 1.00 0.00 C ATOM 297 O ARG A 22 -1.445 10.841 2.082 1.00 0.00 O ATOM 298 CB ARG A 22 -0.880 11.838 -0.480 1.00 0.00 C ATOM 299 CG ARG A 22 -1.498 13.065 0.171 1.00 0.00 C ATOM 300 CD ARG A 22 -0.444 14.111 0.500 1.00 0.00 C ATOM 301 NE ARG A 22 -1.040 15.358 0.972 1.00 0.00 N ATOM 302 CZ ARG A 22 -1.388 15.574 2.236 1.00 0.00 C ATOM 303 NH1 ARG A 22 -1.200 14.631 3.149 1.00 0.00 N ATOM 304 NH2 ARG A 22 -1.925 16.735 2.588 1.00 0.00 N ATOM 0 HA ARG A 22 -1.335 9.796 -0.971 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.117 11.681 -0.067 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.758 12.026 -1.547 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.244 13.496 -0.497 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.018 12.772 1.083 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.230 13.720 1.262 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.159 14.310 -0.386 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.198 16.104 0.294 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.787 13.737 2.882 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.468 14.799 4.119 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.071 17.462 1.888 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.192 16.900 3.559 1.00 0.00 H new ATOM 318 N HIS A 23 -1.542 8.734 1.296 1.00 0.00 N ATOM 319 CA HIS A 23 -1.403 8.120 2.612 1.00 0.00 C ATOM 320 C HIS A 23 -0.766 6.739 2.503 1.00 0.00 C ATOM 321 O HIS A 23 -1.401 5.784 2.053 1.00 0.00 O ATOM 322 CB HIS A 23 -2.767 8.013 3.295 1.00 0.00 C ATOM 323 CG HIS A 23 -2.687 7.970 4.790 1.00 0.00 C ATOM 324 ND1 HIS A 23 -2.536 6.798 5.502 1.00 0.00 N ATOM 325 CD2 HIS A 23 -2.736 8.963 5.708 1.00 0.00 C ATOM 326 CE1 HIS A 23 -2.497 7.073 6.793 1.00 0.00 C ATOM 327 NE2 HIS A 23 -2.616 8.379 6.946 1.00 0.00 N ATOM 0 H HIS A 23 -1.628 8.069 0.527 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.752 8.754 3.214 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -3.381 8.863 2.997 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -3.272 7.115 2.940 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -2.848 10.018 5.505 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -2.386 6.352 7.589 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -2.618 8.874 7.838 1.00 0.00 H new ATOM 336 N CYS A 24 0.493 6.639 2.915 1.00 0.00 N ATOM 337 CA CYS A 24 1.218 5.374 2.863 1.00 0.00 C ATOM 338 C CYS A 24 0.371 4.238 3.430 1.00 0.00 C ATOM 339 O CYS A 24 0.147 4.161 4.637 1.00 0.00 O ATOM 340 CB CYS A 24 2.531 5.483 3.639 1.00 0.00 C ATOM 341 SG CYS A 24 3.345 3.883 3.950 1.00 0.00 S ATOM 0 H CYS A 24 1.033 7.419 3.289 1.00 0.00 H new ATOM 0 HA CYS A 24 1.439 5.152 1.819 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.216 6.125 3.085 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.337 5.972 4.594 1.00 0.00 H new ATOM 0 HG CYS A 24 4.123 3.590 2.950 1.00 0.00 H new ATOM 346 N ASP A 25 -0.095 3.360 2.549 1.00 0.00 N ATOM 347 CA ASP A 25 -0.916 2.227 2.961 1.00 0.00 C ATOM 348 C ASP A 25 -0.264 0.908 2.556 1.00 0.00 C ATOM 349 O ASP A 25 -0.946 -0.039 2.168 1.00 0.00 O ATOM 350 CB ASP A 25 -2.312 2.330 2.345 1.00 0.00 C ATOM 351 CG ASP A 25 -3.258 1.270 2.873 1.00 0.00 C ATOM 352 OD1 ASP A 25 -3.575 1.306 4.081 1.00 0.00 O ATOM 353 OD2 ASP A 25 -3.683 0.405 2.079 1.00 0.00 O ATOM 0 H ASP A 25 0.081 3.411 1.546 1.00 0.00 H new ATOM 0 HA ASP A 25 -1.004 2.250 4.047 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.725 3.317 2.552 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.236 2.237 1.262 1.00 0.00 H new ATOM 358 N ALA A 26 1.061 0.856 2.650 1.00 0.00 N ATOM 359 CA ALA A 26 1.804 -0.346 2.295 1.00 0.00 C ATOM 360 C ALA A 26 2.035 -1.230 3.516 1.00 0.00 C ATOM 361 O ALA A 26 1.803 -0.828 4.656 1.00 0.00 O ATOM 362 CB ALA A 26 3.132 0.025 1.651 1.00 0.00 C ATOM 0 H ALA A 26 1.641 1.632 2.969 1.00 0.00 H new ATOM 0 HA ALA A 26 1.210 -0.911 1.577 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.676 -0.883 1.391 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.948 0.609 0.749 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.724 0.615 2.351 1.00 0.00 H new ATOM 368 N PRO A 27 2.503 -2.464 3.275 1.00 0.00 N ATOM 369 CA PRO A 27 2.775 -3.430 4.343 1.00 0.00 C ATOM 370 C PRO A 27 3.979 -3.034 5.191 1.00 0.00 C ATOM 371 O PRO A 27 3.904 -3.009 6.419 1.00 0.00 O ATOM 372 CB PRO A 27 3.060 -4.728 3.584 1.00 0.00 C ATOM 373 CG PRO A 27 3.539 -4.286 2.244 1.00 0.00 C ATOM 374 CD PRO A 27 2.802 -3.011 1.941 1.00 0.00 C ATOM 0 HA PRO A 27 1.945 -3.504 5.045 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.813 -5.328 4.095 1.00 0.00 H new ATOM 0 HB3 PRO A 27 2.164 -5.343 3.501 1.00 0.00 H new ATOM 0 HG2 PRO A 27 4.617 -4.122 2.249 1.00 0.00 H new ATOM 0 HG3 PRO A 27 3.336 -5.044 1.487 1.00 0.00 H new ATOM 0 HD2 PRO A 27 3.411 -2.325 1.353 1.00 0.00 H new ATOM 0 HD3 PRO A 27 1.892 -3.199 1.371 1.00 0.00 H new ATOM 382 N ILE A 28 5.087 -2.724 4.527 1.00 0.00 N ATOM 383 CA ILE A 28 6.307 -2.327 5.220 1.00 0.00 C ATOM 384 C ILE A 28 6.896 -1.059 4.612 1.00 0.00 C ATOM 385 O ILE A 28 6.935 -0.901 3.392 1.00 0.00 O ATOM 386 CB ILE A 28 7.367 -3.443 5.179 1.00 0.00 C ATOM 387 CG1 ILE A 28 6.809 -4.730 5.791 1.00 0.00 C ATOM 388 CG2 ILE A 28 8.626 -3.005 5.911 1.00 0.00 C ATOM 389 CD1 ILE A 28 6.438 -4.593 7.251 1.00 0.00 C ATOM 0 H ILE A 28 5.165 -2.740 3.510 1.00 0.00 H new ATOM 0 HA ILE A 28 6.033 -2.136 6.258 1.00 0.00 H new ATOM 0 HB ILE A 28 7.625 -3.640 4.138 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.928 -5.038 5.228 1.00 0.00 H new ATOM 0 HG13 ILE A 28 7.549 -5.524 5.685 1.00 0.00 H new ATOM 0 HG21 ILE A 28 9.366 -3.805 5.873 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.032 -2.112 5.435 1.00 0.00 H new ATOM 0 HG23 ILE A 28 8.384 -2.783 6.950 1.00 0.00 H new ATOM 0 HD11 ILE A 28 6.050 -5.543 7.618 1.00 0.00 H new ATOM 0 HD12 ILE A 28 7.321 -4.315 7.826 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.675 -3.822 7.362 1.00 0.00 H new ATOM 401 N CYS A 29 7.357 -0.156 5.472 1.00 0.00 N ATOM 402 CA CYS A 29 7.947 1.098 5.022 1.00 0.00 C ATOM 403 C CYS A 29 9.443 1.135 5.322 1.00 0.00 C ATOM 404 O CYS A 29 9.905 0.548 6.301 1.00 0.00 O ATOM 405 CB CYS A 29 7.251 2.284 5.694 1.00 0.00 C ATOM 406 SG CYS A 29 7.235 3.803 4.690 1.00 0.00 S ATOM 0 H CYS A 29 7.333 -0.270 6.485 1.00 0.00 H new ATOM 0 HA CYS A 29 7.809 1.168 3.943 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.224 2.004 5.927 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.747 2.493 6.642 1.00 0.00 H new ATOM 0 HG CYS A 29 6.673 3.559 3.543 1.00 0.00 H new ATOM 411 N LEU A 30 10.194 1.829 4.474 1.00 0.00 N ATOM 412 CA LEU A 30 11.638 1.943 4.648 1.00 0.00 C ATOM 413 C LEU A 30 12.054 3.403 4.800 1.00 0.00 C ATOM 414 O LEU A 30 12.942 3.726 5.589 1.00 0.00 O ATOM 415 CB LEU A 30 12.366 1.315 3.458 1.00 0.00 C ATOM 416 CG LEU A 30 11.951 -0.111 3.094 1.00 0.00 C ATOM 417 CD1 LEU A 30 12.120 -0.351 1.602 1.00 0.00 C ATOM 418 CD2 LEU A 30 12.760 -1.122 3.894 1.00 0.00 C ATOM 0 H LEU A 30 9.827 2.321 3.659 1.00 0.00 H new ATOM 0 HA LEU A 30 11.913 1.409 5.557 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.211 1.951 2.586 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.435 1.318 3.669 1.00 0.00 H new ATOM 0 HG LEU A 30 10.898 -0.238 3.345 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.820 -1.371 1.361 1.00 0.00 H new ATOM 0 HD12 LEU A 30 11.497 0.351 1.048 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.164 -0.205 1.326 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.452 -2.132 3.622 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.820 -0.995 3.675 1.00 0.00 H new ATOM 0 HD23 LEU A 30 12.588 -0.964 4.959 1.00 0.00 H new ATOM 430 N TYR A 31 11.404 4.280 4.043 1.00 0.00 N ATOM 431 CA TYR A 31 11.707 5.705 4.094 1.00 0.00 C ATOM 432 C TYR A 31 11.633 6.227 5.526 1.00 0.00 C ATOM 433 O TYR A 31 10.556 6.298 6.117 1.00 0.00 O ATOM 434 CB TYR A 31 10.738 6.486 3.204 1.00 0.00 C ATOM 435 CG TYR A 31 11.221 7.876 2.856 1.00 0.00 C ATOM 436 CD1 TYR A 31 12.518 8.089 2.404 1.00 0.00 C ATOM 437 CD2 TYR A 31 10.381 8.975 2.977 1.00 0.00 C ATOM 438 CE1 TYR A 31 12.964 9.357 2.086 1.00 0.00 C ATOM 439 CE2 TYR A 31 10.818 10.247 2.660 1.00 0.00 C ATOM 440 CZ TYR A 31 12.110 10.433 2.215 1.00 0.00 C ATOM 441 OH TYR A 31 12.550 11.697 1.897 1.00 0.00 O ATOM 0 H TYR A 31 10.664 4.029 3.387 1.00 0.00 H new ATOM 0 HA TYR A 31 12.723 5.848 3.726 1.00 0.00 H new ATOM 0 HB2 TYR A 31 10.573 5.927 2.283 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.775 6.561 3.709 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.188 7.249 2.300 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.368 8.833 3.325 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.976 9.505 1.738 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.151 11.091 2.760 1.00 0.00 H new ATOM 0 HH TYR A 31 11.826 12.341 2.042 1.00 0.00 H new ATOM 451 N GLU A 32 12.786 6.592 6.076 1.00 0.00 N ATOM 452 CA GLU A 32 12.853 7.107 7.439 1.00 0.00 C ATOM 453 C GLU A 32 11.596 7.902 7.781 1.00 0.00 C ATOM 454 O GLU A 32 10.999 7.712 8.841 1.00 0.00 O ATOM 455 CB GLU A 32 14.091 7.989 7.615 1.00 0.00 C ATOM 456 CG GLU A 32 14.343 8.404 9.054 1.00 0.00 C ATOM 457 CD GLU A 32 14.141 7.265 10.034 1.00 0.00 C ATOM 458 OE1 GLU A 32 13.001 7.091 10.514 1.00 0.00 O ATOM 459 OE2 GLU A 32 15.122 6.547 10.321 1.00 0.00 O ATOM 0 H GLU A 32 13.686 6.541 5.599 1.00 0.00 H new ATOM 0 HA GLU A 32 12.922 6.258 8.119 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.964 7.454 7.242 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.980 8.883 7.002 1.00 0.00 H new ATOM 0 HG2 GLU A 32 15.361 8.781 9.146 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.674 9.225 9.314 1.00 0.00 H new ATOM 466 N GLN A 33 11.203 8.794 6.878 1.00 0.00 N ATOM 467 CA GLN A 33 10.018 9.619 7.085 1.00 0.00 C ATOM 468 C GLN A 33 8.806 8.757 7.419 1.00 0.00 C ATOM 469 O GLN A 33 8.230 8.870 8.500 1.00 0.00 O ATOM 470 CB GLN A 33 9.733 10.461 5.840 1.00 0.00 C ATOM 471 CG GLN A 33 9.066 11.792 6.145 1.00 0.00 C ATOM 472 CD GLN A 33 9.974 12.739 6.905 1.00 0.00 C ATOM 473 OE1 GLN A 33 10.077 12.670 8.130 1.00 0.00 O ATOM 474 NE2 GLN A 33 10.639 13.631 6.180 1.00 0.00 N ATOM 0 H GLN A 33 11.687 8.964 5.996 1.00 0.00 H new ATOM 0 HA GLN A 33 10.211 10.283 7.927 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.670 10.646 5.314 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.095 9.891 5.164 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.757 12.262 5.211 1.00 0.00 H new ATOM 0 HG3 GLN A 33 8.162 11.616 6.727 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.524 13.653 5.167 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.265 14.294 6.636 1.00 0.00 H new ATOM 483 N GLY A 34 8.423 7.894 6.482 1.00 0.00 N ATOM 484 CA GLY A 34 7.280 7.025 6.697 1.00 0.00 C ATOM 485 C GLY A 34 5.975 7.670 6.275 1.00 0.00 C ATOM 486 O GLY A 34 5.159 7.048 5.594 1.00 0.00 O ATOM 0 H GLY A 34 8.883 7.781 5.579 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.421 6.099 6.139 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.225 6.757 7.752 1.00 0.00 H new ATOM 490 N ARG A 35 5.775 8.919 6.682 1.00 0.00 N ATOM 491 CA ARG A 35 4.558 9.647 6.345 1.00 0.00 C ATOM 492 C ARG A 35 4.310 9.624 4.839 1.00 0.00 C ATOM 493 O ARG A 35 5.020 8.949 4.093 1.00 0.00 O ATOM 494 CB ARG A 35 4.650 11.093 6.835 1.00 0.00 C ATOM 495 CG ARG A 35 5.356 12.023 5.861 1.00 0.00 C ATOM 496 CD ARG A 35 6.006 13.194 6.580 1.00 0.00 C ATOM 497 NE ARG A 35 5.086 14.317 6.741 1.00 0.00 N ATOM 498 CZ ARG A 35 4.257 14.446 7.771 1.00 0.00 C ATOM 499 NH1 ARG A 35 4.233 13.527 8.726 1.00 0.00 N ATOM 500 NH2 ARG A 35 3.449 15.496 7.846 1.00 0.00 N ATOM 0 H ARG A 35 6.440 9.448 7.246 1.00 0.00 H new ATOM 0 HA ARG A 35 3.722 9.155 6.842 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.644 11.470 7.019 1.00 0.00 H new ATOM 0 HB3 ARG A 35 5.177 11.112 7.789 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.114 11.467 5.310 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.640 12.396 5.129 1.00 0.00 H new ATOM 0 HD2 ARG A 35 6.356 12.869 7.560 1.00 0.00 H new ATOM 0 HD3 ARG A 35 6.883 13.521 6.021 1.00 0.00 H new ATOM 0 HE ARG A 35 5.080 15.042 6.023 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.852 12.718 8.671 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.595 13.629 9.516 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.464 16.205 7.113 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.813 15.594 8.637 1.00 0.00 H new ATOM 514 N ASP A 36 3.299 10.366 4.400 1.00 0.00 N ATOM 515 CA ASP A 36 2.958 10.431 2.984 1.00 0.00 C ATOM 516 C ASP A 36 3.885 11.391 2.245 1.00 0.00 C ATOM 517 O ASP A 36 3.445 12.165 1.395 1.00 0.00 O ATOM 518 CB ASP A 36 1.504 10.871 2.807 1.00 0.00 C ATOM 519 CG ASP A 36 1.100 11.947 3.796 1.00 0.00 C ATOM 520 OD1 ASP A 36 1.707 13.038 3.767 1.00 0.00 O ATOM 521 OD2 ASP A 36 0.177 11.698 4.599 1.00 0.00 O ATOM 0 H ASP A 36 2.702 10.931 5.004 1.00 0.00 H new ATOM 0 HA ASP A 36 3.083 9.435 2.560 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.361 11.242 1.792 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.849 10.008 2.926 1.00 0.00 H new ATOM 526 N SER A 37 5.172 11.334 2.575 1.00 0.00 N ATOM 527 CA SER A 37 6.161 12.202 1.947 1.00 0.00 C ATOM 528 C SER A 37 6.870 11.479 0.805 1.00 0.00 C ATOM 529 O SER A 37 7.596 10.509 1.025 1.00 0.00 O ATOM 530 CB SER A 37 7.185 12.675 2.980 1.00 0.00 C ATOM 531 OG SER A 37 7.734 13.930 2.616 1.00 0.00 O ATOM 0 H SER A 37 5.554 10.696 3.273 1.00 0.00 H new ATOM 0 HA SER A 37 5.641 13.069 1.539 1.00 0.00 H new ATOM 0 HB2 SER A 37 6.710 12.752 3.958 1.00 0.00 H new ATOM 0 HB3 SER A 37 7.983 11.938 3.070 1.00 0.00 H new ATOM 0 HG SER A 37 8.384 14.211 3.293 1.00 0.00 H new ATOM 537 N PHE A 38 6.655 11.959 -0.415 1.00 0.00 N ATOM 538 CA PHE A 38 7.272 11.360 -1.592 1.00 0.00 C ATOM 539 C PHE A 38 7.934 12.425 -2.461 1.00 0.00 C ATOM 540 O PHE A 38 7.744 13.621 -2.247 1.00 0.00 O ATOM 541 CB PHE A 38 6.227 10.596 -2.409 1.00 0.00 C ATOM 542 CG PHE A 38 5.246 9.834 -1.565 1.00 0.00 C ATOM 543 CD1 PHE A 38 4.268 10.500 -0.844 1.00 0.00 C ATOM 544 CD2 PHE A 38 5.303 8.451 -1.491 1.00 0.00 C ATOM 545 CE1 PHE A 38 3.364 9.801 -0.066 1.00 0.00 C ATOM 546 CE2 PHE A 38 4.401 7.747 -0.716 1.00 0.00 C ATOM 547 CZ PHE A 38 3.431 8.423 -0.001 1.00 0.00 C ATOM 0 H PHE A 38 6.058 12.762 -0.614 1.00 0.00 H new ATOM 0 HA PHE A 38 8.039 10.664 -1.254 1.00 0.00 H new ATOM 0 HB2 PHE A 38 5.683 11.301 -3.038 1.00 0.00 H new ATOM 0 HB3 PHE A 38 6.736 9.901 -3.077 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.211 11.578 -0.890 1.00 0.00 H new ATOM 0 HD2 PHE A 38 6.061 7.918 -2.045 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.606 10.332 0.491 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.454 6.669 -0.669 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.727 7.875 0.607 1.00 0.00 H new ATOM 557 N GLU A 39 8.714 11.979 -3.442 1.00 0.00 N ATOM 558 CA GLU A 39 9.405 12.894 -4.342 1.00 0.00 C ATOM 559 C GLU A 39 8.783 12.862 -5.735 1.00 0.00 C ATOM 560 O GLU A 39 7.955 12.001 -6.037 1.00 0.00 O ATOM 561 CB GLU A 39 10.891 12.536 -4.427 1.00 0.00 C ATOM 562 CG GLU A 39 11.150 11.144 -4.977 1.00 0.00 C ATOM 563 CD GLU A 39 12.626 10.795 -5.010 1.00 0.00 C ATOM 564 OE1 GLU A 39 13.381 11.474 -5.737 1.00 0.00 O ATOM 565 OE2 GLU A 39 13.025 9.843 -4.307 1.00 0.00 O ATOM 0 H GLU A 39 8.882 10.991 -3.633 1.00 0.00 H new ATOM 0 HA GLU A 39 9.303 13.902 -3.941 1.00 0.00 H new ATOM 0 HB2 GLU A 39 11.397 13.267 -5.058 1.00 0.00 H new ATOM 0 HB3 GLU A 39 11.332 12.613 -3.433 1.00 0.00 H new ATOM 0 HG2 GLU A 39 10.621 10.412 -4.367 1.00 0.00 H new ATOM 0 HG3 GLU A 39 10.741 11.074 -5.985 1.00 0.00 H new ATOM 572 N ASP A 40 9.186 13.805 -6.579 1.00 0.00 N ATOM 573 CA ASP A 40 8.669 13.885 -7.940 1.00 0.00 C ATOM 574 C ASP A 40 8.913 12.580 -8.692 1.00 0.00 C ATOM 575 O ASP A 40 8.042 12.096 -9.414 1.00 0.00 O ATOM 576 CB ASP A 40 9.321 15.048 -8.689 1.00 0.00 C ATOM 577 CG ASP A 40 8.423 15.616 -9.770 1.00 0.00 C ATOM 578 OD1 ASP A 40 7.700 14.828 -10.415 1.00 0.00 O ATOM 579 OD2 ASP A 40 8.445 16.849 -9.973 1.00 0.00 O ATOM 0 H ASP A 40 9.869 14.525 -6.345 1.00 0.00 H new ATOM 0 HA ASP A 40 7.594 14.056 -7.884 1.00 0.00 H new ATOM 0 HB2 ASP A 40 9.575 15.836 -7.980 1.00 0.00 H new ATOM 0 HB3 ASP A 40 10.255 14.710 -9.137 1.00 0.00 H new ATOM 584 N GLU A 41 10.105 12.016 -8.517 1.00 0.00 N ATOM 585 CA GLU A 41 10.463 10.768 -9.181 1.00 0.00 C ATOM 586 C GLU A 41 11.458 9.972 -8.342 1.00 0.00 C ATOM 587 O GLU A 41 12.312 10.542 -7.664 1.00 0.00 O ATOM 588 CB GLU A 41 11.057 11.052 -10.563 1.00 0.00 C ATOM 589 CG GLU A 41 10.015 11.394 -11.614 1.00 0.00 C ATOM 590 CD GLU A 41 10.623 12.005 -12.861 1.00 0.00 C ATOM 591 OE1 GLU A 41 11.214 11.251 -13.663 1.00 0.00 O ATOM 592 OE2 GLU A 41 10.508 13.236 -13.036 1.00 0.00 O ATOM 0 H GLU A 41 10.837 12.403 -7.922 1.00 0.00 H new ATOM 0 HA GLU A 41 9.556 10.175 -9.298 1.00 0.00 H new ATOM 0 HB2 GLU A 41 11.764 11.877 -10.483 1.00 0.00 H new ATOM 0 HB3 GLU A 41 11.621 10.180 -10.893 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.469 10.491 -11.886 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.291 12.089 -11.189 1.00 0.00 H new ATOM 599 N GLY A 42 11.341 8.648 -8.393 1.00 0.00 N ATOM 600 CA GLY A 42 12.235 7.795 -7.633 1.00 0.00 C ATOM 601 C GLY A 42 11.490 6.783 -6.785 1.00 0.00 C ATOM 602 O GLY A 42 10.272 6.872 -6.628 1.00 0.00 O ATOM 0 H GLY A 42 10.643 8.152 -8.947 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.901 7.270 -8.318 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.862 8.413 -6.989 1.00 0.00 H new ATOM 606 N ARG A 43 12.221 5.819 -6.237 1.00 0.00 N ATOM 607 CA ARG A 43 11.621 4.785 -5.402 1.00 0.00 C ATOM 608 C ARG A 43 10.621 5.390 -4.421 1.00 0.00 C ATOM 609 O ARG A 43 9.570 4.809 -4.154 1.00 0.00 O ATOM 610 CB ARG A 43 12.706 4.024 -4.637 1.00 0.00 C ATOM 611 CG ARG A 43 13.612 4.922 -3.810 1.00 0.00 C ATOM 612 CD ARG A 43 15.000 4.321 -3.656 1.00 0.00 C ATOM 613 NE ARG A 43 15.782 4.425 -4.885 1.00 0.00 N ATOM 614 CZ ARG A 43 16.510 5.489 -5.206 1.00 0.00 C ATOM 615 NH1 ARG A 43 16.557 6.534 -4.391 1.00 0.00 N ATOM 616 NH2 ARG A 43 17.194 5.508 -6.343 1.00 0.00 N ATOM 0 H ARG A 43 13.230 5.732 -6.356 1.00 0.00 H new ATOM 0 HA ARG A 43 11.090 4.091 -6.053 1.00 0.00 H new ATOM 0 HB2 ARG A 43 12.232 3.296 -3.979 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.314 3.464 -5.347 1.00 0.00 H new ATOM 0 HG2 ARG A 43 13.688 5.900 -4.285 1.00 0.00 H new ATOM 0 HG3 ARG A 43 13.171 5.079 -2.826 1.00 0.00 H new ATOM 0 HD2 ARG A 43 15.527 4.828 -2.848 1.00 0.00 H new ATOM 0 HD3 ARG A 43 14.911 3.273 -3.371 1.00 0.00 H new ATOM 0 HE ARG A 43 15.769 3.637 -5.533 1.00 0.00 H new ATOM 0 HH11 ARG A 43 16.034 6.522 -3.516 1.00 0.00 H new ATOM 0 HH12 ARG A 43 17.117 7.350 -4.639 1.00 0.00 H new ATOM 0 HH21 ARG A 43 17.161 4.705 -6.971 1.00 0.00 H new ATOM 0 HH22 ARG A 43 17.753 6.325 -6.589 1.00 0.00 H new ATOM 630 N TRP A 44 10.957 6.560 -3.889 1.00 0.00 N ATOM 631 CA TRP A 44 10.089 7.243 -2.937 1.00 0.00 C ATOM 632 C TRP A 44 9.046 8.088 -3.661 1.00 0.00 C ATOM 633 O TRP A 44 8.807 9.240 -3.298 1.00 0.00 O ATOM 634 CB TRP A 44 10.918 8.126 -2.001 1.00 0.00 C ATOM 635 CG TRP A 44 12.145 7.445 -1.475 1.00 0.00 C ATOM 636 CD1 TRP A 44 13.440 7.845 -1.644 1.00 0.00 C ATOM 637 CD2 TRP A 44 12.192 6.244 -0.698 1.00 0.00 C ATOM 638 NE1 TRP A 44 14.289 6.965 -1.017 1.00 0.00 N ATOM 639 CE2 TRP A 44 13.548 5.974 -0.429 1.00 0.00 C ATOM 640 CE3 TRP A 44 11.221 5.371 -0.200 1.00 0.00 C ATOM 641 CZ2 TRP A 44 13.954 4.868 0.313 1.00 0.00 C ATOM 642 CZ3 TRP A 44 11.625 4.274 0.536 1.00 0.00 C ATOM 643 CH2 TRP A 44 12.982 4.030 0.788 1.00 0.00 C ATOM 0 H TRP A 44 11.823 7.055 -4.101 1.00 0.00 H new ATOM 0 HA TRP A 44 9.572 6.486 -2.347 1.00 0.00 H new ATOM 0 HB2 TRP A 44 11.213 9.031 -2.533 1.00 0.00 H new ATOM 0 HB3 TRP A 44 10.296 8.438 -1.162 1.00 0.00 H new ATOM 0 HD1 TRP A 44 13.751 8.723 -2.190 1.00 0.00 H new ATOM 0 HE1 TRP A 44 15.306 7.038 -0.993 1.00 0.00 H new ATOM 0 HE3 TRP A 44 10.173 5.551 -0.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 14.999 4.678 0.507 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 10.882 3.593 0.924 1.00 0.00 H new ATOM 0 HH2 TRP A 44 13.266 3.164 1.368 1.00 0.00 H new ATOM 654 N ARG A 45 8.428 7.508 -4.684 1.00 0.00 N ATOM 655 CA ARG A 45 7.411 8.209 -5.459 1.00 0.00 C ATOM 656 C ARG A 45 6.015 7.706 -5.104 1.00 0.00 C ATOM 657 O ARG A 45 5.754 6.503 -5.119 1.00 0.00 O ATOM 658 CB ARG A 45 7.665 8.026 -6.957 1.00 0.00 C ATOM 659 CG ARG A 45 7.532 6.586 -7.426 1.00 0.00 C ATOM 660 CD ARG A 45 8.005 6.422 -8.861 1.00 0.00 C ATOM 661 NE ARG A 45 7.158 7.149 -9.803 1.00 0.00 N ATOM 662 CZ ARG A 45 6.038 6.653 -10.319 1.00 0.00 C ATOM 663 NH1 ARG A 45 5.633 5.435 -9.985 1.00 0.00 N ATOM 664 NH2 ARG A 45 5.321 7.376 -11.169 1.00 0.00 N ATOM 0 H ARG A 45 8.613 6.555 -4.996 1.00 0.00 H new ATOM 0 HA ARG A 45 7.470 9.270 -5.214 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.964 8.647 -7.514 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.667 8.385 -7.194 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.113 5.935 -6.773 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.492 6.271 -7.346 1.00 0.00 H new ATOM 0 HD2 ARG A 45 9.032 6.778 -8.947 1.00 0.00 H new ATOM 0 HD3 ARG A 45 8.012 5.364 -9.122 1.00 0.00 H new ATOM 0 HE ARG A 45 7.442 8.089 -10.080 1.00 0.00 H new ATOM 0 HH11 ARG A 45 6.181 4.877 -9.331 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.773 5.057 -10.382 1.00 0.00 H new ATOM 0 HH21 ARG A 45 5.629 8.313 -11.427 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.462 6.994 -11.564 1.00 0.00 H new ATOM 678 N LEU A 46 5.122 8.636 -4.783 1.00 0.00 N ATOM 679 CA LEU A 46 3.751 8.288 -4.423 1.00 0.00 C ATOM 680 C LEU A 46 3.041 7.600 -5.585 1.00 0.00 C ATOM 681 O LEU A 46 2.701 8.237 -6.582 1.00 0.00 O ATOM 682 CB LEU A 46 2.979 9.542 -4.009 1.00 0.00 C ATOM 683 CG LEU A 46 1.569 9.311 -3.463 1.00 0.00 C ATOM 684 CD1 LEU A 46 1.110 10.509 -2.646 1.00 0.00 C ATOM 685 CD2 LEU A 46 0.596 9.034 -4.600 1.00 0.00 C ATOM 0 H LEU A 46 5.322 9.636 -4.765 1.00 0.00 H new ATOM 0 HA LEU A 46 3.786 7.596 -3.582 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.559 10.068 -3.251 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.909 10.203 -4.873 1.00 0.00 H new ATOM 0 HG LEU A 46 1.591 8.439 -2.810 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.105 10.327 -2.266 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.792 10.662 -1.810 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.104 11.398 -3.276 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.402 8.872 -4.193 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.577 9.887 -5.279 1.00 0.00 H new ATOM 0 HD23 LEU A 46 0.915 8.145 -5.143 1.00 0.00 H new ATOM 697 N ILE A 47 2.819 6.297 -5.447 1.00 0.00 N ATOM 698 CA ILE A 47 2.146 5.524 -6.483 1.00 0.00 C ATOM 699 C ILE A 47 0.673 5.318 -6.146 1.00 0.00 C ATOM 700 O ILE A 47 0.335 4.788 -5.087 1.00 0.00 O ATOM 701 CB ILE A 47 2.813 4.150 -6.682 1.00 0.00 C ATOM 702 CG1 ILE A 47 4.239 4.322 -7.209 1.00 0.00 C ATOM 703 CG2 ILE A 47 1.990 3.295 -7.635 1.00 0.00 C ATOM 704 CD1 ILE A 47 4.952 3.012 -7.462 1.00 0.00 C ATOM 0 H ILE A 47 3.095 5.755 -4.628 1.00 0.00 H new ATOM 0 HA ILE A 47 2.228 6.096 -7.407 1.00 0.00 H new ATOM 0 HB ILE A 47 2.861 3.643 -5.718 1.00 0.00 H new ATOM 0 HG12 ILE A 47 4.208 4.895 -8.136 1.00 0.00 H new ATOM 0 HG13 ILE A 47 4.815 4.907 -6.492 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.474 2.327 -7.766 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.992 3.149 -7.223 1.00 0.00 H new ATOM 0 HG23 ILE A 47 1.914 3.796 -8.600 1.00 0.00 H new ATOM 0 HD11 ILE A 47 5.957 3.211 -7.834 1.00 0.00 H new ATOM 0 HD12 ILE A 47 5.014 2.446 -6.532 1.00 0.00 H new ATOM 0 HD13 ILE A 47 4.399 2.434 -8.202 1.00 0.00 H new ATOM 716 N LEU A 48 -0.200 5.739 -7.055 1.00 0.00 N ATOM 717 CA LEU A 48 -1.638 5.599 -6.856 1.00 0.00 C ATOM 718 C LEU A 48 -2.173 4.374 -7.590 1.00 0.00 C ATOM 719 O LEU A 48 -1.863 4.154 -8.761 1.00 0.00 O ATOM 720 CB LEU A 48 -2.364 6.855 -7.340 1.00 0.00 C ATOM 721 CG LEU A 48 -2.078 8.139 -6.561 1.00 0.00 C ATOM 722 CD1 LEU A 48 -2.454 9.360 -7.386 1.00 0.00 C ATOM 723 CD2 LEU A 48 -2.827 8.137 -5.236 1.00 0.00 C ATOM 0 H LEU A 48 0.063 6.180 -7.936 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.821 5.469 -5.789 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -2.102 7.022 -8.385 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -3.437 6.665 -7.307 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.009 8.183 -6.352 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.243 10.264 -6.815 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -1.872 9.369 -8.308 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.516 9.323 -7.628 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.612 9.058 -4.695 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -3.899 8.068 -5.424 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.508 7.283 -4.639 1.00 0.00 H new ATOM 735 N CYS A 49 -2.980 3.579 -6.894 1.00 0.00 N ATOM 736 CA CYS A 49 -3.560 2.376 -7.479 1.00 0.00 C ATOM 737 C CYS A 49 -4.035 2.640 -8.906 1.00 0.00 C ATOM 738 O CYS A 49 -4.253 3.786 -9.296 1.00 0.00 O ATOM 739 CB CYS A 49 -4.728 1.881 -6.625 1.00 0.00 C ATOM 740 SG CYS A 49 -5.446 0.304 -7.189 1.00 0.00 S ATOM 0 H CYS A 49 -3.247 3.747 -5.924 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.788 1.607 -7.508 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.388 1.766 -5.596 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.508 2.642 -6.620 1.00 0.00 H new ATOM 0 HG CYS A 49 -6.126 -0.234 -6.220 1.00 0.00 H new ATOM 745 N ALA A 50 -4.193 1.570 -9.678 1.00 0.00 N ATOM 746 CA ALA A 50 -4.644 1.685 -11.059 1.00 0.00 C ATOM 747 C ALA A 50 -6.092 1.228 -11.204 1.00 0.00 C ATOM 748 O ALA A 50 -6.935 1.958 -11.726 1.00 0.00 O ATOM 749 CB ALA A 50 -3.740 0.877 -11.979 1.00 0.00 C ATOM 0 H ALA A 50 -4.015 0.614 -9.370 1.00 0.00 H new ATOM 0 HA ALA A 50 -4.591 2.735 -11.346 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -4.089 0.972 -13.007 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.719 1.251 -11.906 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.764 -0.172 -11.683 1.00 0.00 H new ATOM 755 N THR A 51 -6.375 0.016 -10.738 1.00 0.00 N ATOM 756 CA THR A 51 -7.720 -0.539 -10.817 1.00 0.00 C ATOM 757 C THR A 51 -8.756 0.458 -10.310 1.00 0.00 C ATOM 758 O THR A 51 -9.772 0.699 -10.963 1.00 0.00 O ATOM 759 CB THR A 51 -7.839 -1.843 -10.006 1.00 0.00 C ATOM 760 OG1 THR A 51 -6.892 -2.805 -10.483 1.00 0.00 O ATOM 761 CG2 THR A 51 -9.245 -2.416 -10.105 1.00 0.00 C ATOM 0 H THR A 51 -5.690 -0.601 -10.301 1.00 0.00 H new ATOM 0 HA THR A 51 -7.911 -0.756 -11.868 1.00 0.00 H new ATOM 0 HB THR A 51 -7.630 -1.615 -8.961 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.973 -3.630 -9.961 1.00 0.00 H new ATOM 0 HG21 THR A 51 -9.304 -3.337 -9.524 1.00 0.00 H new ATOM 0 HG22 THR A 51 -9.961 -1.693 -9.714 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.478 -2.629 -11.148 1.00 0.00 H new ATOM 769 N CYS A 52 -8.493 1.035 -9.142 1.00 0.00 N ATOM 770 CA CYS A 52 -9.403 2.007 -8.547 1.00 0.00 C ATOM 771 C CYS A 52 -8.744 3.379 -8.449 1.00 0.00 C ATOM 772 O CYS A 52 -9.345 4.395 -8.796 1.00 0.00 O ATOM 773 CB CYS A 52 -9.843 1.540 -7.158 1.00 0.00 C ATOM 774 SG CYS A 52 -8.571 1.739 -5.869 1.00 0.00 S ATOM 0 H CYS A 52 -7.657 0.846 -8.589 1.00 0.00 H new ATOM 0 HA CYS A 52 -10.279 2.089 -9.190 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -10.733 2.097 -6.864 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -10.128 0.489 -7.213 1.00 0.00 H new ATOM 0 HG CYS A 52 -7.451 1.225 -6.282 1.00 0.00 H new ATOM 779 N GLY A 53 -7.502 3.402 -7.973 1.00 0.00 N ATOM 780 CA GLY A 53 -6.782 4.654 -7.838 1.00 0.00 C ATOM 781 C GLY A 53 -7.244 5.462 -6.642 1.00 0.00 C ATOM 782 O GLY A 53 -7.492 6.663 -6.753 1.00 0.00 O ATOM 0 H GLY A 53 -6.982 2.575 -7.679 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -5.716 4.448 -7.744 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -6.913 5.245 -8.745 1.00 0.00 H new ATOM 786 N SER A 54 -7.360 4.803 -5.493 1.00 0.00 N ATOM 787 CA SER A 54 -7.801 5.467 -4.272 1.00 0.00 C ATOM 788 C SER A 54 -6.689 5.476 -3.227 1.00 0.00 C ATOM 789 O SER A 54 -6.506 6.458 -2.507 1.00 0.00 O ATOM 790 CB SER A 54 -9.041 4.771 -3.707 1.00 0.00 C ATOM 791 OG SER A 54 -8.812 3.384 -3.532 1.00 0.00 O ATOM 0 H SER A 54 -7.155 3.810 -5.382 1.00 0.00 H new ATOM 0 HA SER A 54 -8.053 6.498 -4.519 1.00 0.00 H new ATOM 0 HB2 SER A 54 -9.311 5.221 -2.752 1.00 0.00 H new ATOM 0 HB3 SER A 54 -9.885 4.921 -4.380 1.00 0.00 H new ATOM 0 HG SER A 54 -9.019 2.911 -4.365 1.00 0.00 H new ATOM 797 N HIS A 55 -5.948 4.375 -3.151 1.00 0.00 N ATOM 798 CA HIS A 55 -4.853 4.255 -2.195 1.00 0.00 C ATOM 799 C HIS A 55 -3.600 4.955 -2.714 1.00 0.00 C ATOM 800 O HIS A 55 -3.521 5.318 -3.886 1.00 0.00 O ATOM 801 CB HIS A 55 -4.551 2.783 -1.915 1.00 0.00 C ATOM 802 CG HIS A 55 -5.393 2.195 -0.825 1.00 0.00 C ATOM 803 ND1 HIS A 55 -4.968 2.094 0.483 1.00 0.00 N ATOM 804 CD2 HIS A 55 -6.643 1.676 -0.854 1.00 0.00 C ATOM 805 CE1 HIS A 55 -5.919 1.538 1.211 1.00 0.00 C ATOM 806 NE2 HIS A 55 -6.947 1.275 0.424 1.00 0.00 N ATOM 0 H HIS A 55 -6.086 3.554 -3.740 1.00 0.00 H new ATOM 0 HA HIS A 55 -5.159 4.737 -1.267 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.703 2.209 -2.829 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.500 2.681 -1.646 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -7.282 1.593 -1.721 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -5.866 1.333 2.270 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -7.824 0.844 0.718 1.00 0.00 H new ATOM 815 N GLY A 56 -2.623 5.140 -1.831 1.00 0.00 N ATOM 816 CA GLY A 56 -1.388 5.796 -2.218 1.00 0.00 C ATOM 817 C GLY A 56 -0.240 5.470 -1.283 1.00 0.00 C ATOM 818 O GLY A 56 -0.319 5.719 -0.080 1.00 0.00 O ATOM 0 H GLY A 56 -2.665 4.847 -0.855 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -1.123 5.496 -3.232 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -1.543 6.875 -2.235 1.00 0.00 H new ATOM 822 N THR A 57 0.831 4.909 -1.836 1.00 0.00 N ATOM 823 CA THR A 57 1.999 4.546 -1.044 1.00 0.00 C ATOM 824 C THR A 57 3.272 4.605 -1.880 1.00 0.00 C ATOM 825 O THR A 57 3.217 4.744 -3.103 1.00 0.00 O ATOM 826 CB THR A 57 1.855 3.133 -0.447 1.00 0.00 C ATOM 827 OG1 THR A 57 2.649 3.019 0.739 1.00 0.00 O ATOM 828 CG2 THR A 57 2.283 2.075 -1.454 1.00 0.00 C ATOM 0 H THR A 57 0.913 4.696 -2.830 1.00 0.00 H new ATOM 0 HA THR A 57 2.068 5.271 -0.233 1.00 0.00 H new ATOM 0 HB THR A 57 0.806 2.972 -0.198 1.00 0.00 H new ATOM 0 HG1 THR A 57 3.546 2.704 0.503 1.00 0.00 H new ATOM 0 HG21 THR A 57 2.173 1.085 -1.011 1.00 0.00 H new ATOM 0 HG22 THR A 57 1.658 2.146 -2.344 1.00 0.00 H new ATOM 0 HG23 THR A 57 3.325 2.235 -1.729 1.00 0.00 H new ATOM 836 N HIS A 58 4.417 4.499 -1.215 1.00 0.00 N ATOM 837 CA HIS A 58 5.705 4.539 -1.898 1.00 0.00 C ATOM 838 C HIS A 58 5.885 3.315 -2.790 1.00 0.00 C ATOM 839 O HIS A 58 5.082 2.383 -2.751 1.00 0.00 O ATOM 840 CB HIS A 58 6.844 4.616 -0.881 1.00 0.00 C ATOM 841 CG HIS A 58 6.598 5.601 0.220 1.00 0.00 C ATOM 842 ND1 HIS A 58 5.780 5.337 1.298 1.00 0.00 N ATOM 843 CD2 HIS A 58 7.070 6.856 0.407 1.00 0.00 C ATOM 844 CE1 HIS A 58 5.758 6.387 2.099 1.00 0.00 C ATOM 845 NE2 HIS A 58 6.533 7.322 1.582 1.00 0.00 N ATOM 0 H HIS A 58 4.480 4.385 -0.203 1.00 0.00 H new ATOM 0 HA HIS A 58 5.728 5.430 -2.525 1.00 0.00 H new ATOM 0 HB2 HIS A 58 6.999 3.629 -0.446 1.00 0.00 H new ATOM 0 HB3 HIS A 58 7.765 4.885 -1.399 1.00 0.00 H new ATOM 0 HD2 HIS A 58 7.743 7.391 -0.246 1.00 0.00 H new ATOM 0 HE1 HIS A 58 5.201 6.467 3.021 1.00 0.00 H new ATOM 0 HE2 HIS A 58 6.705 8.241 1.989 1.00 0.00 H new ATOM 853 N ARG A 59 6.944 3.324 -3.593 1.00 0.00 N ATOM 854 CA ARG A 59 7.228 2.216 -4.496 1.00 0.00 C ATOM 855 C ARG A 59 7.777 1.017 -3.729 1.00 0.00 C ATOM 856 O ARG A 59 7.112 -0.011 -3.604 1.00 0.00 O ATOM 857 CB ARG A 59 8.228 2.648 -5.571 1.00 0.00 C ATOM 858 CG ARG A 59 8.219 1.760 -6.804 1.00 0.00 C ATOM 859 CD ARG A 59 9.147 0.567 -6.638 1.00 0.00 C ATOM 860 NE ARG A 59 10.527 0.976 -6.390 1.00 0.00 N ATOM 861 CZ ARG A 59 11.558 0.140 -6.418 1.00 0.00 C ATOM 862 NH1 ARG A 59 11.367 -1.146 -6.681 1.00 0.00 N ATOM 863 NH2 ARG A 59 12.784 0.588 -6.182 1.00 0.00 N ATOM 0 H ARG A 59 7.620 4.087 -3.636 1.00 0.00 H new ATOM 0 HA ARG A 59 6.294 1.923 -4.975 1.00 0.00 H new ATOM 0 HB2 ARG A 59 8.007 3.673 -5.870 1.00 0.00 H new ATOM 0 HB3 ARG A 59 9.230 2.650 -5.143 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.205 1.410 -6.994 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.524 2.341 -7.674 1.00 0.00 H new ATOM 0 HD2 ARG A 59 8.798 -0.051 -5.811 1.00 0.00 H new ATOM 0 HD3 ARG A 59 9.108 -0.050 -7.536 1.00 0.00 H new ATOM 0 HE ARG A 59 10.709 1.958 -6.184 1.00 0.00 H new ATOM 0 HH11 ARG A 59 10.426 -1.495 -6.862 1.00 0.00 H new ATOM 0 HH12 ARG A 59 12.161 -1.786 -6.702 1.00 0.00 H new ATOM 0 HH21 ARG A 59 12.936 1.576 -5.979 1.00 0.00 H new ATOM 0 HH22 ARG A 59 13.575 -0.055 -6.204 1.00 0.00 H new ATOM 877 N ASP A 60 8.995 1.156 -3.217 1.00 0.00 N ATOM 878 CA ASP A 60 9.634 0.085 -2.461 1.00 0.00 C ATOM 879 C ASP A 60 8.790 -0.306 -1.252 1.00 0.00 C ATOM 880 O ASP A 60 8.675 -1.485 -0.916 1.00 0.00 O ATOM 881 CB ASP A 60 11.030 0.514 -2.006 1.00 0.00 C ATOM 882 CG ASP A 60 11.064 1.950 -1.520 1.00 0.00 C ATOM 883 OD1 ASP A 60 10.101 2.372 -0.846 1.00 0.00 O ATOM 884 OD2 ASP A 60 12.054 2.652 -1.814 1.00 0.00 O ATOM 0 H ASP A 60 9.560 2.000 -3.312 1.00 0.00 H new ATOM 0 HA ASP A 60 9.724 -0.782 -3.115 1.00 0.00 H new ATOM 0 HB2 ASP A 60 11.367 -0.145 -1.206 1.00 0.00 H new ATOM 0 HB3 ASP A 60 11.731 0.396 -2.833 1.00 0.00 H new ATOM 889 N CYS A 61 8.201 0.692 -0.601 1.00 0.00 N ATOM 890 CA CYS A 61 7.368 0.455 0.572 1.00 0.00 C ATOM 891 C CYS A 61 6.342 -0.642 0.297 1.00 0.00 C ATOM 892 O CYS A 61 6.078 -1.487 1.153 1.00 0.00 O ATOM 893 CB CYS A 61 6.655 1.743 0.986 1.00 0.00 C ATOM 894 SG CYS A 61 5.682 1.594 2.519 1.00 0.00 S ATOM 0 H CYS A 61 8.285 1.673 -0.866 1.00 0.00 H new ATOM 0 HA CYS A 61 8.015 0.128 1.386 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.397 2.531 1.114 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.994 2.056 0.178 1.00 0.00 H new ATOM 0 HG CYS A 61 5.879 0.422 3.046 1.00 0.00 H new ATOM 899 N SER A 62 5.769 -0.621 -0.901 1.00 0.00 N ATOM 900 CA SER A 62 4.769 -1.611 -1.288 1.00 0.00 C ATOM 901 C SER A 62 5.436 -2.877 -1.818 1.00 0.00 C ATOM 902 O SER A 62 4.885 -3.568 -2.675 1.00 0.00 O ATOM 903 CB SER A 62 3.831 -1.032 -2.348 1.00 0.00 C ATOM 904 OG SER A 62 2.850 -1.979 -2.733 1.00 0.00 O ATOM 0 H SER A 62 5.979 0.070 -1.621 1.00 0.00 H new ATOM 0 HA SER A 62 4.188 -1.870 -0.403 1.00 0.00 H new ATOM 0 HB2 SER A 62 3.345 -0.138 -1.958 1.00 0.00 H new ATOM 0 HB3 SER A 62 4.408 -0.726 -3.221 1.00 0.00 H new ATOM 0 HG SER A 62 2.235 -1.570 -3.377 1.00 0.00 H new ATOM 910 N SER A 63 6.624 -3.173 -1.303 1.00 0.00 N ATOM 911 CA SER A 63 7.369 -4.353 -1.727 1.00 0.00 C ATOM 912 C SER A 63 7.150 -4.629 -3.211 1.00 0.00 C ATOM 913 O SER A 63 6.856 -5.757 -3.608 1.00 0.00 O ATOM 914 CB SER A 63 6.948 -5.571 -0.902 1.00 0.00 C ATOM 915 OG SER A 63 8.024 -6.480 -0.750 1.00 0.00 O ATOM 0 H SER A 63 7.092 -2.612 -0.591 1.00 0.00 H new ATOM 0 HA SER A 63 8.430 -4.161 -1.564 1.00 0.00 H new ATOM 0 HB2 SER A 63 6.600 -5.247 0.079 1.00 0.00 H new ATOM 0 HB3 SER A 63 6.111 -6.072 -1.388 1.00 0.00 H new ATOM 0 HG SER A 63 7.730 -7.249 -0.218 1.00 0.00 H new ATOM 921 N LEU A 64 7.295 -3.591 -4.027 1.00 0.00 N ATOM 922 CA LEU A 64 7.114 -3.720 -5.469 1.00 0.00 C ATOM 923 C LEU A 64 8.441 -4.009 -6.161 1.00 0.00 C ATOM 924 O LEU A 64 9.489 -4.068 -5.517 1.00 0.00 O ATOM 925 CB LEU A 64 6.495 -2.443 -6.041 1.00 0.00 C ATOM 926 CG LEU A 64 5.092 -2.094 -5.540 1.00 0.00 C ATOM 927 CD1 LEU A 64 4.716 -0.679 -5.950 1.00 0.00 C ATOM 928 CD2 LEU A 64 4.074 -3.093 -6.069 1.00 0.00 C ATOM 0 H LEU A 64 7.537 -2.651 -3.715 1.00 0.00 H new ATOM 0 HA LEU A 64 6.440 -4.557 -5.652 1.00 0.00 H new ATOM 0 HB2 LEU A 64 7.158 -1.608 -5.814 1.00 0.00 H new ATOM 0 HB3 LEU A 64 6.459 -2.535 -7.126 1.00 0.00 H new ATOM 0 HG LEU A 64 5.091 -2.147 -4.451 1.00 0.00 H new ATOM 0 HD11 LEU A 64 3.715 -0.448 -5.585 1.00 0.00 H new ATOM 0 HD12 LEU A 64 5.429 0.025 -5.522 1.00 0.00 H new ATOM 0 HD13 LEU A 64 4.733 -0.598 -7.037 1.00 0.00 H new ATOM 0 HD21 LEU A 64 3.082 -2.830 -5.703 1.00 0.00 H new ATOM 0 HD22 LEU A 64 4.076 -3.072 -7.159 1.00 0.00 H new ATOM 0 HD23 LEU A 64 4.334 -4.094 -5.725 1.00 0.00 H new ATOM 940 N ARG A 65 8.391 -4.186 -7.477 1.00 0.00 N ATOM 941 CA ARG A 65 9.590 -4.468 -8.257 1.00 0.00 C ATOM 942 C ARG A 65 10.038 -3.231 -9.032 1.00 0.00 C ATOM 943 O ARG A 65 9.257 -2.316 -9.293 1.00 0.00 O ATOM 944 CB ARG A 65 9.334 -5.624 -9.225 1.00 0.00 C ATOM 945 CG ARG A 65 9.427 -6.995 -8.575 1.00 0.00 C ATOM 946 CD ARG A 65 9.055 -8.100 -9.550 1.00 0.00 C ATOM 947 NE ARG A 65 9.515 -9.410 -9.095 1.00 0.00 N ATOM 948 CZ ARG A 65 9.927 -10.370 -9.916 1.00 0.00 C ATOM 949 NH1 ARG A 65 9.936 -10.168 -11.226 1.00 0.00 N ATOM 950 NH2 ARG A 65 10.331 -11.535 -9.426 1.00 0.00 N ATOM 0 H ARG A 65 7.533 -4.139 -8.026 1.00 0.00 H new ATOM 0 HA ARG A 65 10.384 -4.751 -7.566 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.344 -5.506 -9.664 1.00 0.00 H new ATOM 0 HB3 ARG A 65 10.054 -5.569 -10.042 1.00 0.00 H new ATOM 0 HG2 ARG A 65 10.441 -7.157 -8.209 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.766 -7.034 -7.709 1.00 0.00 H new ATOM 0 HD2 ARG A 65 7.973 -8.121 -9.679 1.00 0.00 H new ATOM 0 HD3 ARG A 65 9.488 -7.883 -10.526 1.00 0.00 H new ATOM 0 HE ARG A 65 9.520 -9.598 -8.092 1.00 0.00 H new ATOM 0 HH11 ARG A 65 9.626 -9.274 -11.606 1.00 0.00 H new ATOM 0 HH12 ARG A 65 10.253 -10.907 -11.854 1.00 0.00 H new ATOM 0 HH21 ARG A 65 10.325 -11.694 -8.418 1.00 0.00 H new ATOM 0 HH22 ARG A 65 10.647 -12.272 -10.057 1.00 0.00 H new ATOM 964 N PRO A 66 11.325 -3.202 -9.407 1.00 0.00 N ATOM 965 CA PRO A 66 11.906 -2.084 -10.157 1.00 0.00 C ATOM 966 C PRO A 66 11.385 -2.013 -11.588 1.00 0.00 C ATOM 967 O PRO A 66 11.717 -1.094 -12.334 1.00 0.00 O ATOM 968 CB PRO A 66 13.405 -2.393 -10.148 1.00 0.00 C ATOM 969 CG PRO A 66 13.487 -3.871 -9.984 1.00 0.00 C ATOM 970 CD PRO A 66 12.312 -4.259 -9.130 1.00 0.00 C ATOM 0 HA PRO A 66 11.653 -1.121 -9.715 1.00 0.00 H new ATOM 0 HB2 PRO A 66 13.881 -2.071 -11.074 1.00 0.00 H new ATOM 0 HB3 PRO A 66 13.911 -1.876 -9.333 1.00 0.00 H new ATOM 0 HG2 PRO A 66 13.450 -4.373 -10.951 1.00 0.00 H new ATOM 0 HG3 PRO A 66 14.426 -4.160 -9.511 1.00 0.00 H new ATOM 0 HD2 PRO A 66 11.930 -5.245 -9.396 1.00 0.00 H new ATOM 0 HD3 PRO A 66 12.577 -4.294 -8.073 1.00 0.00 H new ATOM 978 N ASN A 67 10.566 -2.990 -11.964 1.00 0.00 N ATOM 979 CA ASN A 67 9.999 -3.038 -13.307 1.00 0.00 C ATOM 980 C ASN A 67 8.509 -2.714 -13.280 1.00 0.00 C ATOM 981 O ASN A 67 7.988 -2.062 -14.185 1.00 0.00 O ATOM 982 CB ASN A 67 10.221 -4.418 -13.928 1.00 0.00 C ATOM 983 CG ASN A 67 10.154 -5.532 -12.901 1.00 0.00 C ATOM 984 OD1 ASN A 67 8.940 -5.945 -12.556 1.00 0.00 O flip ATOM 985 ND2 ASN A 67 11.181 -6.015 -12.425 1.00 0.00 N flip ATOM 0 H ASN A 67 10.280 -3.759 -11.358 1.00 0.00 H new ATOM 0 HA ASN A 67 10.505 -2.288 -13.915 1.00 0.00 H new ATOM 0 HB2 ASN A 67 9.470 -4.592 -14.698 1.00 0.00 H new ATOM 0 HB3 ASN A 67 11.193 -4.440 -14.421 1.00 0.00 H new ATOM 0 HD21 ASN A 67 12.093 -5.666 -12.720 1.00 0.00 H new ATOM 0 HD22 ASN A 67 11.120 -6.764 -11.736 1.00 0.00 H new ATOM 992 N SER A 68 7.827 -3.173 -12.235 1.00 0.00 N ATOM 993 CA SER A 68 6.396 -2.934 -12.091 1.00 0.00 C ATOM 994 C SER A 68 6.061 -1.467 -12.342 1.00 0.00 C ATOM 995 O SER A 68 6.599 -0.574 -11.686 1.00 0.00 O ATOM 996 CB SER A 68 5.927 -3.345 -10.693 1.00 0.00 C ATOM 997 OG SER A 68 4.526 -3.184 -10.558 1.00 0.00 O ATOM 0 H SER A 68 8.243 -3.712 -11.476 1.00 0.00 H new ATOM 0 HA SER A 68 5.875 -3.539 -12.834 1.00 0.00 H new ATOM 0 HB2 SER A 68 6.196 -4.385 -10.506 1.00 0.00 H new ATOM 0 HB3 SER A 68 6.439 -2.743 -9.942 1.00 0.00 H new ATOM 0 HG SER A 68 4.251 -3.455 -9.657 1.00 0.00 H new ATOM 1003 N LYS A 69 5.169 -1.225 -13.296 1.00 0.00 N ATOM 1004 CA LYS A 69 4.760 0.132 -13.635 1.00 0.00 C ATOM 1005 C LYS A 69 3.495 0.525 -12.877 1.00 0.00 C ATOM 1006 O LYS A 69 3.387 1.638 -12.364 1.00 0.00 O ATOM 1007 CB LYS A 69 4.523 0.254 -15.142 1.00 0.00 C ATOM 1008 CG LYS A 69 4.469 1.690 -15.635 1.00 0.00 C ATOM 1009 CD LYS A 69 4.393 1.757 -17.151 1.00 0.00 C ATOM 1010 CE LYS A 69 5.754 1.523 -17.788 1.00 0.00 C ATOM 1011 NZ LYS A 69 6.623 2.729 -17.698 1.00 0.00 N ATOM 0 H LYS A 69 4.715 -1.952 -13.849 1.00 0.00 H new ATOM 0 HA LYS A 69 5.562 0.810 -13.344 1.00 0.00 H new ATOM 0 HB2 LYS A 69 5.318 -0.273 -15.670 1.00 0.00 H new ATOM 0 HB3 LYS A 69 3.587 -0.244 -15.396 1.00 0.00 H new ATOM 0 HG2 LYS A 69 3.602 2.191 -15.204 1.00 0.00 H new ATOM 0 HG3 LYS A 69 5.352 2.227 -15.290 1.00 0.00 H new ATOM 0 HD2 LYS A 69 3.687 1.010 -17.514 1.00 0.00 H new ATOM 0 HD3 LYS A 69 4.011 2.732 -17.455 1.00 0.00 H new ATOM 0 HE2 LYS A 69 6.246 0.684 -17.296 1.00 0.00 H new ATOM 0 HE3 LYS A 69 5.623 1.247 -18.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 7.515 2.552 -18.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 6.136 3.541 -18.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 6.825 2.938 -16.699 1.00 0.00 H new ATOM 1025 N LYS A 70 2.541 -0.398 -12.810 1.00 0.00 N ATOM 1026 CA LYS A 70 1.285 -0.151 -12.113 1.00 0.00 C ATOM 1027 C LYS A 70 1.166 -1.035 -10.876 1.00 0.00 C ATOM 1028 O LYS A 70 1.551 -2.204 -10.898 1.00 0.00 O ATOM 1029 CB LYS A 70 0.100 -0.402 -13.049 1.00 0.00 C ATOM 1030 CG LYS A 70 0.059 -1.812 -13.612 1.00 0.00 C ATOM 1031 CD LYS A 70 -1.190 -2.042 -14.446 1.00 0.00 C ATOM 1032 CE LYS A 70 -2.352 -2.521 -13.590 1.00 0.00 C ATOM 1033 NZ LYS A 70 -2.391 -4.006 -13.486 1.00 0.00 N ATOM 0 H LYS A 70 2.614 -1.324 -13.230 1.00 0.00 H new ATOM 0 HA LYS A 70 1.274 0.892 -11.795 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -0.827 -0.208 -12.509 1.00 0.00 H new ATOM 0 HB3 LYS A 70 0.142 0.309 -13.874 1.00 0.00 H new ATOM 0 HG2 LYS A 70 0.944 -1.986 -14.224 1.00 0.00 H new ATOM 0 HG3 LYS A 70 0.090 -2.532 -12.795 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -1.466 -1.117 -14.952 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -0.980 -2.779 -15.222 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -2.270 -2.089 -12.592 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -3.289 -2.162 -14.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -3.197 -4.292 -12.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -2.495 -4.418 -14.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -1.508 -4.347 -13.056 1.00 0.00 H new ATOM 1047 N TRP A 71 0.628 -0.471 -9.801 1.00 0.00 N ATOM 1048 CA TRP A 71 0.457 -1.210 -8.555 1.00 0.00 C ATOM 1049 C TRP A 71 -0.994 -1.165 -8.090 1.00 0.00 C ATOM 1050 O TRP A 71 -1.673 -0.150 -8.246 1.00 0.00 O ATOM 1051 CB TRP A 71 1.371 -0.639 -7.470 1.00 0.00 C ATOM 1052 CG TRP A 71 0.858 -0.867 -6.080 1.00 0.00 C ATOM 1053 CD1 TRP A 71 1.036 -1.984 -5.314 1.00 0.00 C ATOM 1054 CD2 TRP A 71 0.081 0.042 -5.293 1.00 0.00 C ATOM 1055 NE1 TRP A 71 0.416 -1.823 -4.098 1.00 0.00 N ATOM 1056 CE2 TRP A 71 -0.176 -0.589 -4.060 1.00 0.00 C ATOM 1057 CE3 TRP A 71 -0.420 1.328 -5.509 1.00 0.00 C ATOM 1058 CZ2 TRP A 71 -0.912 0.024 -3.050 1.00 0.00 C ATOM 1059 CZ3 TRP A 71 -1.152 1.935 -4.505 1.00 0.00 C ATOM 1060 CH2 TRP A 71 -1.392 1.284 -3.288 1.00 0.00 C ATOM 0 H TRP A 71 0.303 0.495 -9.767 1.00 0.00 H new ATOM 0 HA TRP A 71 0.728 -2.250 -8.738 1.00 0.00 H new ATOM 0 HB2 TRP A 71 2.359 -1.090 -7.563 1.00 0.00 H new ATOM 0 HB3 TRP A 71 1.492 0.432 -7.634 1.00 0.00 H new ATOM 0 HD1 TRP A 71 1.583 -2.864 -5.619 1.00 0.00 H new ATOM 0 HE1 TRP A 71 0.400 -2.511 -3.346 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -0.239 1.839 -6.443 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -1.098 -0.477 -2.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -1.546 2.928 -4.662 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -1.966 1.785 -2.523 1.00 0.00 H new ATOM 1071 N GLU A 72 -1.463 -2.270 -7.519 1.00 0.00 N ATOM 1072 CA GLU A 72 -2.835 -2.354 -7.033 1.00 0.00 C ATOM 1073 C GLU A 72 -2.873 -2.357 -5.507 1.00 0.00 C ATOM 1074 O GLU A 72 -1.976 -2.892 -4.854 1.00 0.00 O ATOM 1075 CB GLU A 72 -3.514 -3.615 -7.573 1.00 0.00 C ATOM 1076 CG GLU A 72 -3.782 -3.568 -9.068 1.00 0.00 C ATOM 1077 CD GLU A 72 -3.733 -4.940 -9.712 1.00 0.00 C ATOM 1078 OE1 GLU A 72 -2.668 -5.588 -9.647 1.00 0.00 O ATOM 1079 OE2 GLU A 72 -4.760 -5.366 -10.282 1.00 0.00 O ATOM 0 H GLU A 72 -0.914 -3.118 -7.382 1.00 0.00 H new ATOM 0 HA GLU A 72 -3.374 -1.477 -7.391 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -2.887 -4.479 -7.352 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -4.457 -3.763 -7.048 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -4.761 -3.123 -9.244 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -3.047 -2.920 -9.545 1.00 0.00 H new ATOM 1086 N CYS A 73 -3.916 -1.756 -4.946 1.00 0.00 N ATOM 1087 CA CYS A 73 -4.072 -1.688 -3.498 1.00 0.00 C ATOM 1088 C CYS A 73 -4.640 -2.993 -2.949 1.00 0.00 C ATOM 1089 O CYS A 73 -5.044 -3.873 -3.708 1.00 0.00 O ATOM 1090 CB CYS A 73 -4.985 -0.521 -3.117 1.00 0.00 C ATOM 1091 SG CYS A 73 -6.735 -0.771 -3.558 1.00 0.00 S ATOM 0 H CYS A 73 -4.667 -1.309 -5.472 1.00 0.00 H new ATOM 0 HA CYS A 73 -3.087 -1.529 -3.059 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -4.913 -0.353 -2.042 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -4.624 0.384 -3.606 1.00 0.00 H new ATOM 0 HG CYS A 73 -7.123 0.182 -4.353 1.00 0.00 H new ATOM 1096 N ASN A 74 -4.668 -3.110 -1.626 1.00 0.00 N ATOM 1097 CA ASN A 74 -5.187 -4.308 -0.975 1.00 0.00 C ATOM 1098 C ASN A 74 -6.640 -4.555 -1.369 1.00 0.00 C ATOM 1099 O ASN A 74 -6.993 -5.642 -1.826 1.00 0.00 O ATOM 1100 CB ASN A 74 -5.074 -4.177 0.545 1.00 0.00 C ATOM 1101 CG ASN A 74 -5.222 -5.510 1.253 1.00 0.00 C ATOM 1102 OD1 ASN A 74 -6.372 -6.150 1.074 1.00 0.00 O flip ATOM 1103 ND2 ASN A 74 -4.314 -5.959 1.952 1.00 0.00 N flip ATOM 0 H ASN A 74 -4.338 -2.390 -0.983 1.00 0.00 H new ATOM 0 HA ASN A 74 -4.590 -5.158 -1.305 1.00 0.00 H new ATOM 0 HB2 ASN A 74 -4.108 -3.739 0.798 1.00 0.00 H new ATOM 0 HB3 ASN A 74 -5.840 -3.490 0.906 1.00 0.00 H new ATOM 0 HD21 ASN A 74 -3.447 -5.433 2.062 1.00 0.00 H new ATOM 0 HD22 ASN A 74 -4.428 -6.857 2.422 1.00 0.00 H new ATOM 1110 N GLU A 75 -7.477 -3.538 -1.189 1.00 0.00 N ATOM 1111 CA GLU A 75 -8.892 -3.646 -1.526 1.00 0.00 C ATOM 1112 C GLU A 75 -9.079 -4.327 -2.879 1.00 0.00 C ATOM 1113 O GLU A 75 -9.947 -5.185 -3.040 1.00 0.00 O ATOM 1114 CB GLU A 75 -9.541 -2.260 -1.547 1.00 0.00 C ATOM 1115 CG GLU A 75 -9.838 -1.707 -0.163 1.00 0.00 C ATOM 1116 CD GLU A 75 -11.209 -2.111 0.345 1.00 0.00 C ATOM 1117 OE1 GLU A 75 -11.619 -3.263 0.090 1.00 0.00 O ATOM 1118 OE2 GLU A 75 -11.871 -1.277 0.996 1.00 0.00 O ATOM 0 H GLU A 75 -7.200 -2.631 -0.812 1.00 0.00 H new ATOM 0 HA GLU A 75 -9.376 -4.255 -0.762 1.00 0.00 H new ATOM 0 HB2 GLU A 75 -8.883 -1.568 -2.072 1.00 0.00 H new ATOM 0 HB3 GLU A 75 -10.469 -2.311 -2.116 1.00 0.00 H new ATOM 0 HG2 GLU A 75 -9.078 -2.058 0.535 1.00 0.00 H new ATOM 0 HG3 GLU A 75 -9.770 -0.619 -0.188 1.00 0.00 H new ATOM 1125 N CYS A 76 -8.259 -3.938 -3.849 1.00 0.00 N ATOM 1126 CA CYS A 76 -8.332 -4.509 -5.188 1.00 0.00 C ATOM 1127 C CYS A 76 -7.741 -5.915 -5.214 1.00 0.00 C ATOM 1128 O CYS A 76 -8.404 -6.873 -5.614 1.00 0.00 O ATOM 1129 CB CYS A 76 -7.595 -3.615 -6.188 1.00 0.00 C ATOM 1130 SG CYS A 76 -8.436 -2.037 -6.536 1.00 0.00 S ATOM 0 H CYS A 76 -7.535 -3.229 -3.732 1.00 0.00 H new ATOM 0 HA CYS A 76 -9.383 -4.571 -5.472 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -6.597 -3.405 -5.804 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -7.469 -4.161 -7.123 1.00 0.00 H new ATOM 0 HG CYS A 76 -8.123 -1.168 -5.621 1.00 0.00 H new ATOM 1135 N LEU A 77 -6.490 -6.032 -4.784 1.00 0.00 N ATOM 1136 CA LEU A 77 -5.807 -7.322 -4.756 1.00 0.00 C ATOM 1137 C LEU A 77 -6.772 -8.440 -4.376 1.00 0.00 C ATOM 1138 O LEU A 77 -7.793 -8.218 -3.724 1.00 0.00 O ATOM 1139 CB LEU A 77 -4.640 -7.282 -3.769 1.00 0.00 C ATOM 1140 CG LEU A 77 -3.384 -6.551 -4.244 1.00 0.00 C ATOM 1141 CD1 LEU A 77 -2.416 -6.348 -3.089 1.00 0.00 C ATOM 1142 CD2 LEU A 77 -2.715 -7.319 -5.374 1.00 0.00 C ATOM 0 H LEU A 77 -5.927 -5.250 -4.450 1.00 0.00 H new ATOM 0 HA LEU A 77 -5.422 -7.524 -5.756 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -4.985 -6.810 -2.849 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -4.367 -8.307 -3.519 1.00 0.00 H new ATOM 0 HG LEU A 77 -3.678 -5.572 -4.622 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -1.528 -5.826 -3.446 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -2.897 -5.755 -2.311 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -2.128 -7.317 -2.681 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -1.823 -6.784 -5.699 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -2.435 -8.312 -5.023 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -3.408 -7.412 -6.211 1.00 0.00 H new