USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=16 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 155:sc= 0.962 USER MOD Set 1.2: A 52 CYS SG : rot -43:sc= 0.405! USER MOD Set 1.3: A 55 HIS :FLIP no HD1:sc= -1.84 F(o=-4.2,f=-0.32) USER MOD Set 1.4: A 73 CYS SG : rot 178:sc= 0.674 USER MOD Set 1.5: A 76 CYS SG : rot 84:sc= -0.524 USER MOD Set 2.1: A 24 CYS SG : rot 153:sc= -0.0277 USER MOD Set 2.2: A 29 CYS SG : rot 65:sc= 0.322 USER MOD Set 2.3: A 57 THR OG1 : rot 110:sc= -1.53 USER MOD Set 2.4: A 61 CYS SG : rot -3:sc= -5.21! USER MOD Single : A 23 HIS : no HD1:sc= -1.24 K(o=-1.2,f=-5.9!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.239 X(o=-0.24,f=-0.24) USER MOD Single : A 37 SER OG : rot -160:sc= -0.341 USER MOD Single : A 51 THR OG1 : rot -170:sc= -0.846 USER MOD Single : A 54 SER OG : rot -54:sc= 0.104 USER MOD Single : A 58 HIS : no HD1:sc= -6.81! C(o=-6.8!,f=-8.4!) USER MOD Single : A 62 SER OG : rot -97:sc= -0.106 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=-0.076) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 294 N ARG A 22 -4.016 10.183 -0.661 1.00 0.00 N ATOM 295 CA ARG A 22 -2.684 9.615 -0.493 1.00 0.00 C ATOM 296 C ARG A 22 -2.469 9.151 0.945 1.00 0.00 C ATOM 297 O ARG A 22 -2.316 9.966 1.855 1.00 0.00 O ATOM 298 CB ARG A 22 -1.617 10.643 -0.873 1.00 0.00 C ATOM 299 CG ARG A 22 -1.865 12.024 -0.288 1.00 0.00 C ATOM 300 CD ARG A 22 -0.568 12.801 -0.123 1.00 0.00 C ATOM 301 NE ARG A 22 -0.807 14.200 0.217 1.00 0.00 N ATOM 302 CZ ARG A 22 -1.259 15.100 -0.650 1.00 0.00 C ATOM 303 NH1 ARG A 22 -1.518 14.748 -1.901 1.00 0.00 N ATOM 304 NH2 ARG A 22 -1.452 16.355 -0.265 1.00 0.00 N ATOM 0 HA ARG A 22 -2.598 8.751 -1.152 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.644 10.285 -0.537 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.570 10.721 -1.959 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.543 12.579 -0.937 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.358 11.927 0.679 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.036 12.337 0.657 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.007 12.746 -1.047 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.617 14.503 1.172 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.371 13.784 -2.201 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.865 15.441 -2.564 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.253 16.630 0.697 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.799 17.045 -0.931 1.00 0.00 H new ATOM 318 N HIS A 23 -2.459 7.837 1.142 1.00 0.00 N ATOM 319 CA HIS A 23 -2.262 7.264 2.468 1.00 0.00 C ATOM 320 C HIS A 23 -1.535 5.925 2.380 1.00 0.00 C ATOM 321 O HIS A 23 -2.111 4.921 1.959 1.00 0.00 O ATOM 322 CB HIS A 23 -3.607 7.081 3.173 1.00 0.00 C ATOM 323 CG HIS A 23 -3.518 6.280 4.435 1.00 0.00 C ATOM 324 ND1 HIS A 23 -3.408 4.906 4.448 1.00 0.00 N ATOM 325 CD2 HIS A 23 -3.522 6.669 5.732 1.00 0.00 C ATOM 326 CE1 HIS A 23 -3.350 4.483 5.698 1.00 0.00 C ATOM 327 NE2 HIS A 23 -3.417 5.533 6.497 1.00 0.00 N ATOM 0 H HIS A 23 -2.585 7.149 0.400 1.00 0.00 H new ATOM 0 HA HIS A 23 -1.647 7.954 3.046 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -4.023 8.062 3.404 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -4.302 6.592 2.490 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -3.594 7.683 6.097 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -3.263 3.454 6.013 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -3.394 5.505 7.516 1.00 0.00 H new ATOM 336 N CYS A 24 -0.268 5.918 2.778 1.00 0.00 N ATOM 337 CA CYS A 24 0.539 4.704 2.743 1.00 0.00 C ATOM 338 C CYS A 24 -0.271 3.499 3.212 1.00 0.00 C ATOM 339 O CYS A 24 -0.415 3.263 4.412 1.00 0.00 O ATOM 340 CB CYS A 24 1.783 4.868 3.619 1.00 0.00 C ATOM 341 SG CYS A 24 2.604 3.298 4.044 1.00 0.00 S ATOM 0 H CYS A 24 0.223 6.740 3.129 1.00 0.00 H new ATOM 0 HA CYS A 24 0.849 4.533 1.712 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.496 5.511 3.103 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.502 5.379 4.539 1.00 0.00 H new ATOM 0 HG CYS A 24 3.868 3.513 4.259 1.00 0.00 H new ATOM 346 N ASP A 25 -0.798 2.740 2.258 1.00 0.00 N ATOM 347 CA ASP A 25 -1.593 1.558 2.572 1.00 0.00 C ATOM 348 C ASP A 25 -0.909 0.292 2.064 1.00 0.00 C ATOM 349 O ASP A 25 -1.567 -0.631 1.586 1.00 0.00 O ATOM 350 CB ASP A 25 -2.989 1.679 1.960 1.00 0.00 C ATOM 351 CG ASP A 25 -3.989 2.296 2.918 1.00 0.00 C ATOM 352 OD1 ASP A 25 -4.091 1.811 4.064 1.00 0.00 O ATOM 353 OD2 ASP A 25 -4.671 3.265 2.521 1.00 0.00 O ATOM 0 H ASP A 25 -0.689 2.922 1.260 1.00 0.00 H new ATOM 0 HA ASP A 25 -1.685 1.490 3.656 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.935 2.285 1.056 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.339 0.691 1.661 1.00 0.00 H new ATOM 358 N ALA A 26 0.415 0.258 2.169 1.00 0.00 N ATOM 359 CA ALA A 26 1.188 -0.894 1.721 1.00 0.00 C ATOM 360 C ALA A 26 1.321 -1.931 2.832 1.00 0.00 C ATOM 361 O ALA A 26 1.017 -1.671 3.996 1.00 0.00 O ATOM 362 CB ALA A 26 2.563 -0.453 1.241 1.00 0.00 C ATOM 0 H ALA A 26 0.975 1.015 2.561 1.00 0.00 H new ATOM 0 HA ALA A 26 0.656 -1.356 0.889 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.129 -1.323 0.910 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.452 0.245 0.411 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.094 0.036 2.058 1.00 0.00 H new ATOM 368 N PRO A 27 1.785 -3.135 2.465 1.00 0.00 N ATOM 369 CA PRO A 27 1.968 -4.235 3.416 1.00 0.00 C ATOM 370 C PRO A 27 3.117 -3.979 4.385 1.00 0.00 C ATOM 371 O PRO A 27 2.962 -4.120 5.598 1.00 0.00 O ATOM 372 CB PRO A 27 2.285 -5.432 2.516 1.00 0.00 C ATOM 373 CG PRO A 27 2.862 -4.835 1.280 1.00 0.00 C ATOM 374 CD PRO A 27 2.167 -3.514 1.095 1.00 0.00 C ATOM 0 HA PRO A 27 1.091 -4.378 4.047 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.991 -6.111 2.994 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.387 -6.010 2.295 1.00 0.00 H new ATOM 0 HG2 PRO A 27 3.939 -4.699 1.378 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.700 -5.485 0.420 1.00 0.00 H new ATOM 0 HD2 PRO A 27 2.826 -2.773 0.642 1.00 0.00 H new ATOM 0 HD3 PRO A 27 1.296 -3.605 0.446 1.00 0.00 H new ATOM 382 N ILE A 28 4.270 -3.601 3.842 1.00 0.00 N ATOM 383 CA ILE A 28 5.444 -3.324 4.660 1.00 0.00 C ATOM 384 C ILE A 28 6.085 -1.996 4.269 1.00 0.00 C ATOM 385 O ILE A 28 6.228 -1.688 3.085 1.00 0.00 O ATOM 386 CB ILE A 28 6.494 -4.444 4.536 1.00 0.00 C ATOM 387 CG1 ILE A 28 5.872 -5.797 4.888 1.00 0.00 C ATOM 388 CG2 ILE A 28 7.687 -4.153 5.434 1.00 0.00 C ATOM 389 CD1 ILE A 28 5.567 -5.957 6.360 1.00 0.00 C ATOM 0 H ILE A 28 4.416 -3.480 2.840 1.00 0.00 H new ATOM 0 HA ILE A 28 5.103 -3.270 5.694 1.00 0.00 H new ATOM 0 HB ILE A 28 6.842 -4.483 3.504 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.951 -5.924 4.319 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.551 -6.591 4.577 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.420 -4.953 5.335 1.00 0.00 H new ATOM 0 HG22 ILE A 28 8.141 -3.207 5.140 1.00 0.00 H new ATOM 0 HG23 ILE A 28 7.355 -4.090 6.470 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.128 -6.939 6.536 1.00 0.00 H new ATOM 0 HD12 ILE A 28 6.488 -5.863 6.935 1.00 0.00 H new ATOM 0 HD13 ILE A 28 4.864 -5.185 6.672 1.00 0.00 H new ATOM 401 N CYS A 29 6.471 -1.214 5.271 1.00 0.00 N ATOM 402 CA CYS A 29 7.098 0.080 5.034 1.00 0.00 C ATOM 403 C CYS A 29 8.520 0.106 5.588 1.00 0.00 C ATOM 404 O CYS A 29 8.776 -0.376 6.692 1.00 0.00 O ATOM 405 CB CYS A 29 6.270 1.197 5.673 1.00 0.00 C ATOM 406 SG CYS A 29 6.417 2.806 4.831 1.00 0.00 S ATOM 0 H CYS A 29 6.360 -1.454 6.256 1.00 0.00 H new ATOM 0 HA CYS A 29 7.143 0.241 3.957 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.222 0.898 5.682 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.577 1.313 6.712 1.00 0.00 H new ATOM 0 HG CYS A 29 5.922 2.715 3.632 1.00 0.00 H new ATOM 411 N LEU A 30 9.440 0.671 4.815 1.00 0.00 N ATOM 412 CA LEU A 30 10.837 0.760 5.228 1.00 0.00 C ATOM 413 C LEU A 30 11.232 2.207 5.503 1.00 0.00 C ATOM 414 O LEU A 30 12.137 2.475 6.293 1.00 0.00 O ATOM 415 CB LEU A 30 11.746 0.167 4.150 1.00 0.00 C ATOM 416 CG LEU A 30 11.347 -1.209 3.617 1.00 0.00 C ATOM 417 CD1 LEU A 30 11.753 -1.356 2.159 1.00 0.00 C ATOM 418 CD2 LEU A 30 11.973 -2.310 4.461 1.00 0.00 C ATOM 0 H LEU A 30 9.245 1.075 3.899 1.00 0.00 H new ATOM 0 HA LEU A 30 10.956 0.189 6.149 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.783 0.862 3.311 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.757 0.099 4.552 1.00 0.00 H new ATOM 0 HG LEU A 30 10.263 -1.301 3.681 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.461 -2.342 1.798 1.00 0.00 H new ATOM 0 HD12 LEU A 30 11.257 -0.589 1.564 1.00 0.00 H new ATOM 0 HD13 LEU A 30 12.833 -1.242 2.069 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.678 -3.283 4.067 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.059 -2.220 4.430 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.631 -2.217 5.492 1.00 0.00 H new ATOM 430 N TYR A 31 10.546 3.137 4.847 1.00 0.00 N ATOM 431 CA TYR A 31 10.825 4.557 5.021 1.00 0.00 C ATOM 432 C TYR A 31 10.641 4.975 6.476 1.00 0.00 C ATOM 433 O TYR A 31 9.691 4.557 7.137 1.00 0.00 O ATOM 434 CB TYR A 31 9.913 5.392 4.119 1.00 0.00 C ATOM 435 CG TYR A 31 10.495 6.737 3.749 1.00 0.00 C ATOM 436 CD1 TYR A 31 11.636 6.831 2.962 1.00 0.00 C ATOM 437 CD2 TYR A 31 9.903 7.916 4.186 1.00 0.00 C ATOM 438 CE1 TYR A 31 12.171 8.058 2.622 1.00 0.00 C ATOM 439 CE2 TYR A 31 10.430 9.148 3.850 1.00 0.00 C ATOM 440 CZ TYR A 31 11.564 9.214 3.068 1.00 0.00 C ATOM 441 OH TYR A 31 12.094 10.438 2.730 1.00 0.00 O ATOM 0 H TYR A 31 9.793 2.932 4.190 1.00 0.00 H new ATOM 0 HA TYR A 31 11.863 4.734 4.740 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.706 4.832 3.207 1.00 0.00 H new ATOM 0 HB3 TYR A 31 8.959 5.545 4.623 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.113 5.928 2.610 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.015 7.868 4.799 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.060 8.112 2.010 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.957 10.054 4.198 1.00 0.00 H new ATOM 0 HH TYR A 31 11.548 11.151 3.123 1.00 0.00 H new ATOM 451 N GLU A 32 11.557 5.803 6.968 1.00 0.00 N ATOM 452 CA GLU A 32 11.495 6.278 8.346 1.00 0.00 C ATOM 453 C GLU A 32 10.189 7.023 8.607 1.00 0.00 C ATOM 454 O GLU A 32 9.438 6.676 9.518 1.00 0.00 O ATOM 455 CB GLU A 32 12.685 7.192 8.647 1.00 0.00 C ATOM 456 CG GLU A 32 14.011 6.455 8.733 1.00 0.00 C ATOM 457 CD GLU A 32 14.379 5.763 7.436 1.00 0.00 C ATOM 458 OE1 GLU A 32 14.892 6.444 6.523 1.00 0.00 O ATOM 459 OE2 GLU A 32 14.154 4.539 7.333 1.00 0.00 O ATOM 0 H GLU A 32 12.350 6.159 6.434 1.00 0.00 H new ATOM 0 HA GLU A 32 11.536 5.410 9.005 1.00 0.00 H new ATOM 0 HB2 GLU A 32 12.752 7.955 7.871 1.00 0.00 H new ATOM 0 HB3 GLU A 32 12.505 7.711 9.589 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.798 7.161 9.000 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.961 5.716 9.533 1.00 0.00 H new ATOM 466 N GLN A 33 9.927 8.047 7.801 1.00 0.00 N ATOM 467 CA GLN A 33 8.713 8.841 7.946 1.00 0.00 C ATOM 468 C GLN A 33 7.494 7.943 8.126 1.00 0.00 C ATOM 469 O GLN A 33 6.826 7.986 9.158 1.00 0.00 O ATOM 470 CB GLN A 33 8.521 9.744 6.727 1.00 0.00 C ATOM 471 CG GLN A 33 7.837 11.063 7.048 1.00 0.00 C ATOM 472 CD GLN A 33 8.656 11.933 7.983 1.00 0.00 C ATOM 473 OE1 GLN A 33 8.310 12.105 9.152 1.00 0.00 O ATOM 474 NE2 GLN A 33 9.750 12.486 7.471 1.00 0.00 N ATOM 0 H GLN A 33 10.539 8.346 7.042 1.00 0.00 H new ATOM 0 HA GLN A 33 8.818 9.462 8.836 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.494 9.948 6.280 1.00 0.00 H new ATOM 0 HB3 GLN A 33 7.932 9.211 5.980 1.00 0.00 H new ATOM 0 HG2 GLN A 33 7.651 11.606 6.122 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.866 10.864 7.501 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.999 12.316 6.497 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.341 13.080 8.052 1.00 0.00 H new ATOM 483 N GLY A 34 7.209 7.130 7.113 1.00 0.00 N ATOM 484 CA GLY A 34 6.069 6.234 7.179 1.00 0.00 C ATOM 485 C GLY A 34 4.802 6.866 6.637 1.00 0.00 C ATOM 486 O GLY A 34 4.086 6.254 5.845 1.00 0.00 O ATOM 0 H GLY A 34 7.747 7.076 6.248 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.290 5.328 6.614 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.907 5.933 8.214 1.00 0.00 H new ATOM 490 N ARG A 35 4.525 8.093 7.066 1.00 0.00 N ATOM 491 CA ARG A 35 3.334 8.806 6.620 1.00 0.00 C ATOM 492 C ARG A 35 3.245 8.818 5.097 1.00 0.00 C ATOM 493 O ARG A 35 4.045 8.178 4.414 1.00 0.00 O ATOM 494 CB ARG A 35 3.344 10.241 7.152 1.00 0.00 C ATOM 495 CG ARG A 35 4.061 11.223 6.241 1.00 0.00 C ATOM 496 CD ARG A 35 4.466 12.483 6.990 1.00 0.00 C ATOM 497 NE ARG A 35 3.430 13.511 6.932 1.00 0.00 N ATOM 498 CZ ARG A 35 3.307 14.482 7.830 1.00 0.00 C ATOM 499 NH1 ARG A 35 4.151 14.557 8.850 1.00 0.00 N ATOM 500 NH2 ARG A 35 2.338 15.380 7.709 1.00 0.00 N ATOM 0 H ARG A 35 5.108 8.614 7.721 1.00 0.00 H new ATOM 0 HA ARG A 35 2.461 8.285 7.013 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.316 10.574 7.294 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.821 10.253 8.132 1.00 0.00 H new ATOM 0 HG2 ARG A 35 4.947 10.749 5.818 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.412 11.487 5.406 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.673 12.235 8.031 1.00 0.00 H new ATOM 0 HD3 ARG A 35 5.390 12.875 6.566 1.00 0.00 H new ATOM 0 HE ARG A 35 2.764 13.482 6.160 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.897 13.868 8.946 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.054 15.304 9.538 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.687 15.325 6.926 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.244 16.125 8.399 1.00 0.00 H new ATOM 514 N ASP A 36 2.268 9.550 4.572 1.00 0.00 N ATOM 515 CA ASP A 36 2.075 9.646 3.130 1.00 0.00 C ATOM 516 C ASP A 36 3.102 10.585 2.505 1.00 0.00 C ATOM 517 O ASP A 36 2.761 11.433 1.680 1.00 0.00 O ATOM 518 CB ASP A 36 0.660 10.134 2.815 1.00 0.00 C ATOM 519 CG ASP A 36 0.212 11.247 3.741 1.00 0.00 C ATOM 520 OD1 ASP A 36 0.165 11.016 4.967 1.00 0.00 O ATOM 521 OD2 ASP A 36 -0.091 12.350 3.239 1.00 0.00 O ATOM 0 H ASP A 36 1.598 10.085 5.124 1.00 0.00 H new ATOM 0 HA ASP A 36 2.212 8.652 2.703 1.00 0.00 H new ATOM 0 HB2 ASP A 36 0.621 10.485 1.784 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -0.035 9.298 2.893 1.00 0.00 H new ATOM 526 N SER A 37 4.360 10.429 2.906 1.00 0.00 N ATOM 527 CA SER A 37 5.436 11.267 2.389 1.00 0.00 C ATOM 528 C SER A 37 6.153 10.578 1.232 1.00 0.00 C ATOM 529 O SER A 37 6.544 9.415 1.334 1.00 0.00 O ATOM 530 CB SER A 37 6.434 11.595 3.501 1.00 0.00 C ATOM 531 OG SER A 37 5.992 12.696 4.275 1.00 0.00 O ATOM 0 H SER A 37 4.659 9.731 3.587 1.00 0.00 H new ATOM 0 HA SER A 37 4.997 12.194 2.020 1.00 0.00 H new ATOM 0 HB2 SER A 37 6.566 10.725 4.144 1.00 0.00 H new ATOM 0 HB3 SER A 37 7.407 11.820 3.065 1.00 0.00 H new ATOM 0 HG SER A 37 6.753 13.086 4.754 1.00 0.00 H new ATOM 537 N PHE A 38 6.324 11.305 0.133 1.00 0.00 N ATOM 538 CA PHE A 38 6.993 10.765 -1.044 1.00 0.00 C ATOM 539 C PHE A 38 7.744 11.861 -1.794 1.00 0.00 C ATOM 540 O PHE A 38 7.472 13.048 -1.614 1.00 0.00 O ATOM 541 CB PHE A 38 5.977 10.099 -1.975 1.00 0.00 C ATOM 542 CG PHE A 38 4.910 9.333 -1.247 1.00 0.00 C ATOM 543 CD1 PHE A 38 3.777 9.977 -0.774 1.00 0.00 C ATOM 544 CD2 PHE A 38 5.039 7.970 -1.035 1.00 0.00 C ATOM 545 CE1 PHE A 38 2.793 9.275 -0.104 1.00 0.00 C ATOM 546 CE2 PHE A 38 4.058 7.263 -0.366 1.00 0.00 C ATOM 547 CZ PHE A 38 2.934 7.916 0.101 1.00 0.00 C ATOM 0 H PHE A 38 6.008 12.270 0.033 1.00 0.00 H new ATOM 0 HA PHE A 38 7.713 10.018 -0.710 1.00 0.00 H new ATOM 0 HB2 PHE A 38 5.507 10.864 -2.593 1.00 0.00 H new ATOM 0 HB3 PHE A 38 6.503 9.423 -2.649 1.00 0.00 H new ATOM 0 HD1 PHE A 38 3.662 11.039 -0.931 1.00 0.00 H new ATOM 0 HD2 PHE A 38 5.916 7.454 -1.397 1.00 0.00 H new ATOM 0 HE1 PHE A 38 1.915 9.788 0.259 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.170 6.200 -0.208 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.167 7.365 0.625 1.00 0.00 H new ATOM 557 N GLU A 39 8.691 11.454 -2.634 1.00 0.00 N ATOM 558 CA GLU A 39 9.482 12.402 -3.410 1.00 0.00 C ATOM 559 C GLU A 39 8.967 12.495 -4.844 1.00 0.00 C ATOM 560 O GLU A 39 8.289 11.591 -5.331 1.00 0.00 O ATOM 561 CB GLU A 39 10.955 11.989 -3.411 1.00 0.00 C ATOM 562 CG GLU A 39 11.916 13.163 -3.503 1.00 0.00 C ATOM 563 CD GLU A 39 12.259 13.744 -2.145 1.00 0.00 C ATOM 564 OE1 GLU A 39 11.337 14.233 -1.459 1.00 0.00 O ATOM 565 OE2 GLU A 39 13.449 13.709 -1.769 1.00 0.00 O ATOM 0 H GLU A 39 8.929 10.475 -2.794 1.00 0.00 H new ATOM 0 HA GLU A 39 9.387 13.383 -2.944 1.00 0.00 H new ATOM 0 HB2 GLU A 39 11.167 11.427 -2.501 1.00 0.00 H new ATOM 0 HB3 GLU A 39 11.135 11.317 -4.250 1.00 0.00 H new ATOM 0 HG2 GLU A 39 12.832 12.840 -3.998 1.00 0.00 H new ATOM 0 HG3 GLU A 39 11.475 13.941 -4.126 1.00 0.00 H new ATOM 572 N ASP A 40 9.295 13.595 -5.513 1.00 0.00 N ATOM 573 CA ASP A 40 8.867 13.807 -6.891 1.00 0.00 C ATOM 574 C ASP A 40 8.822 12.488 -7.655 1.00 0.00 C ATOM 575 O ASP A 40 7.869 12.215 -8.385 1.00 0.00 O ATOM 576 CB ASP A 40 9.807 14.787 -7.594 1.00 0.00 C ATOM 577 CG ASP A 40 9.159 15.453 -8.792 1.00 0.00 C ATOM 578 OD1 ASP A 40 8.160 16.177 -8.601 1.00 0.00 O ATOM 579 OD2 ASP A 40 9.652 15.250 -9.921 1.00 0.00 O ATOM 0 H ASP A 40 9.855 14.353 -5.124 1.00 0.00 H new ATOM 0 HA ASP A 40 7.862 14.229 -6.873 1.00 0.00 H new ATOM 0 HB2 ASP A 40 10.126 15.551 -6.886 1.00 0.00 H new ATOM 0 HB3 ASP A 40 10.703 14.258 -7.917 1.00 0.00 H new ATOM 584 N GLU A 41 9.859 11.675 -7.484 1.00 0.00 N ATOM 585 CA GLU A 41 9.938 10.385 -8.160 1.00 0.00 C ATOM 586 C GLU A 41 11.012 9.504 -7.527 1.00 0.00 C ATOM 587 O GLU A 41 11.829 9.973 -6.737 1.00 0.00 O ATOM 588 CB GLU A 41 10.236 10.582 -9.647 1.00 0.00 C ATOM 589 CG GLU A 41 11.551 11.295 -9.916 1.00 0.00 C ATOM 590 CD GLU A 41 11.700 11.718 -11.364 1.00 0.00 C ATOM 591 OE1 GLU A 41 11.270 12.841 -11.701 1.00 0.00 O ATOM 592 OE2 GLU A 41 12.245 10.926 -12.161 1.00 0.00 O ATOM 0 H GLU A 41 10.656 11.886 -6.883 1.00 0.00 H new ATOM 0 HA GLU A 41 8.974 9.887 -8.052 1.00 0.00 H new ATOM 0 HB2 GLU A 41 10.253 9.609 -10.137 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.424 11.152 -10.099 1.00 0.00 H new ATOM 0 HG2 GLU A 41 11.621 12.174 -9.276 1.00 0.00 H new ATOM 0 HG3 GLU A 41 12.378 10.638 -9.646 1.00 0.00 H new ATOM 599 N GLY A 42 11.001 8.222 -7.881 1.00 0.00 N ATOM 600 CA GLY A 42 11.977 7.295 -7.338 1.00 0.00 C ATOM 601 C GLY A 42 11.334 6.178 -6.539 1.00 0.00 C ATOM 602 O GLY A 42 10.134 5.932 -6.659 1.00 0.00 O ATOM 0 H GLY A 42 10.334 7.809 -8.533 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.559 6.866 -8.154 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.674 7.839 -6.701 1.00 0.00 H new ATOM 606 N ARG A 43 12.134 5.500 -5.723 1.00 0.00 N ATOM 607 CA ARG A 43 11.637 4.402 -4.904 1.00 0.00 C ATOM 608 C ARG A 43 10.516 4.875 -3.982 1.00 0.00 C ATOM 609 O ARG A 43 9.468 4.238 -3.886 1.00 0.00 O ATOM 610 CB ARG A 43 12.773 3.800 -4.075 1.00 0.00 C ATOM 611 CG ARG A 43 13.489 4.814 -3.197 1.00 0.00 C ATOM 612 CD ARG A 43 14.838 4.290 -2.729 1.00 0.00 C ATOM 613 NE ARG A 43 15.856 4.389 -3.772 1.00 0.00 N ATOM 614 CZ ARG A 43 16.983 3.686 -3.769 1.00 0.00 C ATOM 615 NH1 ARG A 43 17.235 2.837 -2.783 1.00 0.00 N ATOM 616 NH2 ARG A 43 17.860 3.831 -4.754 1.00 0.00 N ATOM 0 H ARG A 43 13.130 5.692 -5.612 1.00 0.00 H new ATOM 0 HA ARG A 43 11.238 3.637 -5.571 1.00 0.00 H new ATOM 0 HB2 ARG A 43 12.371 3.006 -3.445 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.497 3.338 -4.747 1.00 0.00 H new ATOM 0 HG2 ARG A 43 13.630 5.742 -3.751 1.00 0.00 H new ATOM 0 HG3 ARG A 43 12.869 5.050 -2.332 1.00 0.00 H new ATOM 0 HD2 ARG A 43 15.161 4.852 -1.853 1.00 0.00 H new ATOM 0 HD3 ARG A 43 14.735 3.250 -2.420 1.00 0.00 H new ATOM 0 HE ARG A 43 15.692 5.034 -4.545 1.00 0.00 H new ATOM 0 HH11 ARG A 43 16.563 2.722 -2.024 1.00 0.00 H new ATOM 0 HH12 ARG A 43 18.101 2.298 -2.783 1.00 0.00 H new ATOM 0 HH21 ARG A 43 17.669 4.483 -5.515 1.00 0.00 H new ATOM 0 HH22 ARG A 43 18.725 3.291 -4.750 1.00 0.00 H new ATOM 630 N TRP A 44 10.746 5.995 -3.307 1.00 0.00 N ATOM 631 CA TRP A 44 9.757 6.554 -2.393 1.00 0.00 C ATOM 632 C TRP A 44 8.828 7.520 -3.120 1.00 0.00 C ATOM 633 O TRP A 44 8.541 8.610 -2.625 1.00 0.00 O ATOM 634 CB TRP A 44 10.450 7.269 -1.232 1.00 0.00 C ATOM 635 CG TRP A 44 11.571 6.476 -0.630 1.00 0.00 C ATOM 636 CD1 TRP A 44 12.875 6.863 -0.507 1.00 0.00 C ATOM 637 CD2 TRP A 44 11.486 5.160 -0.072 1.00 0.00 C ATOM 638 NE1 TRP A 44 13.606 5.867 0.094 1.00 0.00 N ATOM 639 CE2 TRP A 44 12.777 4.812 0.372 1.00 0.00 C ATOM 640 CE3 TRP A 44 10.445 4.243 0.098 1.00 0.00 C ATOM 641 CZ2 TRP A 44 13.052 3.587 0.973 1.00 0.00 C ATOM 642 CZ3 TRP A 44 10.720 3.028 0.695 1.00 0.00 C ATOM 643 CH2 TRP A 44 12.014 2.708 1.127 1.00 0.00 C ATOM 0 H TRP A 44 11.609 6.534 -3.375 1.00 0.00 H new ATOM 0 HA TRP A 44 9.159 5.732 -1.998 1.00 0.00 H new ATOM 0 HB2 TRP A 44 10.838 8.225 -1.583 1.00 0.00 H new ATOM 0 HB3 TRP A 44 9.714 7.489 -0.459 1.00 0.00 H new ATOM 0 HD1 TRP A 44 13.273 7.812 -0.834 1.00 0.00 H new ATOM 0 HE1 TRP A 44 14.604 5.906 0.300 1.00 0.00 H new ATOM 0 HE3 TRP A 44 9.444 4.480 -0.231 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 14.049 3.339 1.306 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 9.923 2.312 0.831 1.00 0.00 H new ATOM 0 HH2 TRP A 44 12.196 1.750 1.590 1.00 0.00 H new ATOM 654 N ARG A 45 8.361 7.114 -4.296 1.00 0.00 N ATOM 655 CA ARG A 45 7.466 7.945 -5.091 1.00 0.00 C ATOM 656 C ARG A 45 6.008 7.572 -4.836 1.00 0.00 C ATOM 657 O ARG A 45 5.653 6.393 -4.816 1.00 0.00 O ATOM 658 CB ARG A 45 7.788 7.801 -6.579 1.00 0.00 C ATOM 659 CG ARG A 45 7.437 6.436 -7.149 1.00 0.00 C ATOM 660 CD ARG A 45 7.858 6.314 -8.605 1.00 0.00 C ATOM 661 NE ARG A 45 7.164 7.276 -9.457 1.00 0.00 N ATOM 662 CZ ARG A 45 7.415 7.425 -10.753 1.00 0.00 C ATOM 663 NH1 ARG A 45 8.339 6.679 -11.343 1.00 0.00 N ATOM 664 NH2 ARG A 45 6.741 8.322 -11.462 1.00 0.00 N ATOM 0 H ARG A 45 8.588 6.214 -4.719 1.00 0.00 H new ATOM 0 HA ARG A 45 7.615 8.983 -4.794 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.248 8.567 -7.135 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.851 7.987 -6.732 1.00 0.00 H new ATOM 0 HG2 ARG A 45 7.926 5.659 -6.562 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.363 6.271 -7.065 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.934 6.468 -8.686 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.654 5.303 -8.958 1.00 0.00 H new ATOM 0 HE ARG A 45 6.447 7.866 -9.034 1.00 0.00 H new ATOM 0 HH11 ARG A 45 8.859 5.989 -10.802 1.00 0.00 H new ATOM 0 HH12 ARG A 45 8.530 6.796 -12.338 1.00 0.00 H new ATOM 0 HH21 ARG A 45 6.030 8.898 -11.012 1.00 0.00 H new ATOM 0 HH22 ARG A 45 6.935 8.436 -12.457 1.00 0.00 H new ATOM 678 N LEU A 46 5.169 8.583 -4.643 1.00 0.00 N ATOM 679 CA LEU A 46 3.750 8.362 -4.389 1.00 0.00 C ATOM 680 C LEU A 46 3.084 7.677 -5.578 1.00 0.00 C ATOM 681 O LEU A 46 2.879 8.292 -6.625 1.00 0.00 O ATOM 682 CB LEU A 46 3.051 9.690 -4.094 1.00 0.00 C ATOM 683 CG LEU A 46 1.806 9.612 -3.210 1.00 0.00 C ATOM 684 CD1 LEU A 46 1.418 10.995 -2.711 1.00 0.00 C ATOM 685 CD2 LEU A 46 0.652 8.974 -3.969 1.00 0.00 C ATOM 0 H LEU A 46 5.447 9.564 -4.658 1.00 0.00 H new ATOM 0 HA LEU A 46 3.659 7.710 -3.520 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.769 10.357 -3.617 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.770 10.148 -5.042 1.00 0.00 H new ATOM 0 HG LEU A 46 2.036 8.988 -2.346 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.530 10.920 -2.084 1.00 0.00 H new ATOM 0 HD12 LEU A 46 2.238 11.415 -2.129 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.207 11.643 -3.562 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.226 8.927 -3.324 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.422 9.571 -4.851 1.00 0.00 H new ATOM 0 HD23 LEU A 46 0.931 7.966 -4.276 1.00 0.00 H new ATOM 697 N ILE A 47 2.748 6.403 -5.409 1.00 0.00 N ATOM 698 CA ILE A 47 2.102 5.637 -6.467 1.00 0.00 C ATOM 699 C ILE A 47 0.620 5.434 -6.173 1.00 0.00 C ATOM 700 O ILE A 47 0.251 4.904 -5.124 1.00 0.00 O ATOM 701 CB ILE A 47 2.770 4.261 -6.654 1.00 0.00 C ATOM 702 CG1 ILE A 47 4.221 4.432 -7.109 1.00 0.00 C ATOM 703 CG2 ILE A 47 1.990 3.425 -7.657 1.00 0.00 C ATOM 704 CD1 ILE A 47 4.944 3.122 -7.329 1.00 0.00 C ATOM 0 H ILE A 47 2.912 5.879 -4.549 1.00 0.00 H new ATOM 0 HA ILE A 47 2.212 6.213 -7.386 1.00 0.00 H new ATOM 0 HB ILE A 47 2.768 3.740 -5.697 1.00 0.00 H new ATOM 0 HG12 ILE A 47 4.237 5.007 -8.035 1.00 0.00 H new ATOM 0 HG13 ILE A 47 4.761 5.015 -6.363 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.475 2.456 -7.778 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.972 3.279 -7.295 1.00 0.00 H new ATOM 0 HG23 ILE A 47 1.964 3.940 -8.617 1.00 0.00 H new ATOM 0 HD11 ILE A 47 5.967 3.320 -7.650 1.00 0.00 H new ATOM 0 HD12 ILE A 47 4.959 2.554 -6.399 1.00 0.00 H new ATOM 0 HD13 ILE A 47 4.428 2.546 -8.097 1.00 0.00 H new ATOM 716 N LEU A 48 -0.226 5.856 -7.106 1.00 0.00 N ATOM 717 CA LEU A 48 -1.670 5.719 -6.949 1.00 0.00 C ATOM 718 C LEU A 48 -2.176 4.458 -7.641 1.00 0.00 C ATOM 719 O LEU A 48 -1.851 4.200 -8.800 1.00 0.00 O ATOM 720 CB LEU A 48 -2.383 6.948 -7.516 1.00 0.00 C ATOM 721 CG LEU A 48 -2.283 8.226 -6.684 1.00 0.00 C ATOM 722 CD1 LEU A 48 -2.826 9.414 -7.463 1.00 0.00 C ATOM 723 CD2 LEU A 48 -3.028 8.065 -5.366 1.00 0.00 C ATOM 0 H LEU A 48 0.063 6.296 -7.980 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.889 5.639 -5.884 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.979 7.152 -8.508 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -3.437 6.704 -7.645 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.232 8.411 -6.464 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.747 10.315 -6.855 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.249 9.543 -8.379 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.872 9.237 -7.714 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.946 8.985 -4.787 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.079 7.854 -5.565 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.594 7.240 -4.801 1.00 0.00 H new ATOM 735 N CYS A 49 -2.975 3.676 -6.924 1.00 0.00 N ATOM 736 CA CYS A 49 -3.529 2.442 -7.469 1.00 0.00 C ATOM 737 C CYS A 49 -3.918 2.620 -8.933 1.00 0.00 C ATOM 738 O CYS A 49 -4.209 3.730 -9.378 1.00 0.00 O ATOM 739 CB CYS A 49 -4.748 2.002 -6.655 1.00 0.00 C ATOM 740 SG CYS A 49 -5.460 0.411 -7.183 1.00 0.00 S ATOM 0 H CYS A 49 -3.254 3.875 -5.963 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.762 1.670 -7.407 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.464 1.930 -5.605 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.516 2.773 -6.725 1.00 0.00 H new ATOM 0 HG CYS A 49 -6.089 -0.135 -6.185 1.00 0.00 H new ATOM 745 N ALA A 50 -3.921 1.519 -9.677 1.00 0.00 N ATOM 746 CA ALA A 50 -4.277 1.553 -11.091 1.00 0.00 C ATOM 747 C ALA A 50 -5.680 1.001 -11.317 1.00 0.00 C ATOM 748 O ALA A 50 -6.512 1.637 -11.966 1.00 0.00 O ATOM 749 CB ALA A 50 -3.261 0.771 -11.909 1.00 0.00 C ATOM 0 H ALA A 50 -3.681 0.592 -9.325 1.00 0.00 H new ATOM 0 HA ALA A 50 -4.268 2.593 -11.418 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -3.539 0.805 -12.962 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.273 1.212 -11.780 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.242 -0.265 -11.572 1.00 0.00 H new ATOM 755 N THR A 51 -5.937 -0.187 -10.779 1.00 0.00 N ATOM 756 CA THR A 51 -7.239 -0.826 -10.924 1.00 0.00 C ATOM 757 C THR A 51 -8.368 0.145 -10.596 1.00 0.00 C ATOM 758 O THR A 51 -9.234 0.412 -11.429 1.00 0.00 O ATOM 759 CB THR A 51 -7.362 -2.064 -10.016 1.00 0.00 C ATOM 760 OG1 THR A 51 -6.408 -3.057 -10.410 1.00 0.00 O ATOM 761 CG2 THR A 51 -8.765 -2.647 -10.083 1.00 0.00 C ATOM 0 H THR A 51 -5.260 -0.726 -10.239 1.00 0.00 H new ATOM 0 HA THR A 51 -7.323 -1.138 -11.965 1.00 0.00 H new ATOM 0 HB THR A 51 -7.163 -1.756 -8.990 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.594 -3.895 -9.938 1.00 0.00 H new ATOM 0 HG21 THR A 51 -8.828 -3.520 -9.434 1.00 0.00 H new ATOM 0 HG22 THR A 51 -9.486 -1.898 -9.755 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.988 -2.941 -11.109 1.00 0.00 H new ATOM 769 N CYS A 52 -8.352 0.672 -9.376 1.00 0.00 N ATOM 770 CA CYS A 52 -9.374 1.614 -8.936 1.00 0.00 C ATOM 771 C CYS A 52 -8.812 3.031 -8.862 1.00 0.00 C ATOM 772 O CYS A 52 -9.432 3.981 -9.335 1.00 0.00 O ATOM 773 CB CYS A 52 -9.925 1.200 -7.570 1.00 0.00 C ATOM 774 SG CYS A 52 -8.763 1.455 -6.191 1.00 0.00 S ATOM 0 H CYS A 52 -7.642 0.462 -8.674 1.00 0.00 H new ATOM 0 HA CYS A 52 -10.183 1.601 -9.666 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -10.837 1.764 -7.372 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -10.203 0.147 -7.606 1.00 0.00 H new ATOM 0 HG CYS A 52 -7.577 1.056 -6.544 1.00 0.00 H new ATOM 779 N GLY A 53 -7.632 3.163 -8.264 1.00 0.00 N ATOM 780 CA GLY A 53 -7.006 4.466 -8.138 1.00 0.00 C ATOM 781 C GLY A 53 -7.516 5.241 -6.940 1.00 0.00 C ATOM 782 O GLY A 53 -7.746 6.447 -7.025 1.00 0.00 O ATOM 0 H GLY A 53 -7.098 2.391 -7.865 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -5.927 4.340 -8.053 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -7.189 5.043 -9.045 1.00 0.00 H new ATOM 786 N SER A 54 -7.694 4.548 -5.820 1.00 0.00 N ATOM 787 CA SER A 54 -8.186 5.178 -4.601 1.00 0.00 C ATOM 788 C SER A 54 -7.252 4.896 -3.428 1.00 0.00 C ATOM 789 O SER A 54 -7.688 4.797 -2.281 1.00 0.00 O ATOM 790 CB SER A 54 -9.595 4.679 -4.276 1.00 0.00 C ATOM 791 OG SER A 54 -10.255 5.559 -3.382 1.00 0.00 O ATOM 0 H SER A 54 -7.505 3.550 -5.732 1.00 0.00 H new ATOM 0 HA SER A 54 -8.219 6.255 -4.767 1.00 0.00 H new ATOM 0 HB2 SER A 54 -10.173 4.589 -5.196 1.00 0.00 H new ATOM 0 HB3 SER A 54 -9.539 3.683 -3.836 1.00 0.00 H new ATOM 0 HG SER A 54 -9.699 5.695 -2.587 1.00 0.00 H new ATOM 797 N HIS A 55 -5.962 4.767 -3.725 1.00 0.00 N ATOM 798 CA HIS A 55 -4.964 4.496 -2.697 1.00 0.00 C ATOM 799 C HIS A 55 -3.631 5.151 -3.047 1.00 0.00 C ATOM 800 O HIS A 55 -3.392 5.517 -4.197 1.00 0.00 O ATOM 801 CB HIS A 55 -4.775 2.989 -2.523 1.00 0.00 C ATOM 802 CG HIS A 55 -5.893 2.327 -1.778 1.00 0.00 C ATOM 803 ND1 HIS A 55 -7.152 2.015 -2.165 1.00 0.00 N flip ATOM 804 CD2 HIS A 55 -5.780 1.906 -0.470 1.00 0.00 C flip ATOM 805 CE1 HIS A 55 -7.771 1.417 -1.094 1.00 0.00 C flip ATOM 806 NE2 HIS A 55 -6.921 1.362 -0.084 1.00 0.00 N flip ATOM 0 H HIS A 55 -5.584 4.846 -4.669 1.00 0.00 H new ATOM 0 HA HIS A 55 -5.322 4.920 -1.759 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.681 2.527 -3.506 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.839 2.807 -1.994 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -4.897 2.005 0.144 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -8.787 1.051 -1.080 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -7.113 0.967 0.837 1.00 0.00 H new ATOM 815 N GLY A 56 -2.767 5.296 -2.047 1.00 0.00 N ATOM 816 CA GLY A 56 -1.470 5.907 -2.270 1.00 0.00 C ATOM 817 C GLY A 56 -0.416 5.397 -1.308 1.00 0.00 C ATOM 818 O GLY A 56 -0.570 5.504 -0.091 1.00 0.00 O ATOM 0 H GLY A 56 -2.942 5.001 -1.086 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -1.150 5.709 -3.293 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -1.559 6.988 -2.167 1.00 0.00 H new ATOM 822 N THR A 57 0.661 4.840 -1.854 1.00 0.00 N ATOM 823 CA THR A 57 1.744 4.308 -1.036 1.00 0.00 C ATOM 824 C THR A 57 3.076 4.383 -1.772 1.00 0.00 C ATOM 825 O THR A 57 3.120 4.668 -2.970 1.00 0.00 O ATOM 826 CB THR A 57 1.476 2.847 -0.629 1.00 0.00 C ATOM 827 OG1 THR A 57 2.453 2.417 0.325 1.00 0.00 O ATOM 828 CG2 THR A 57 1.509 1.932 -1.844 1.00 0.00 C ATOM 0 H THR A 57 0.806 4.746 -2.859 1.00 0.00 H new ATOM 0 HA THR A 57 1.793 4.924 -0.138 1.00 0.00 H new ATOM 0 HB THR A 57 0.484 2.794 -0.181 1.00 0.00 H new ATOM 0 HG1 THR A 57 2.029 2.310 1.202 1.00 0.00 H new ATOM 0 HG21 THR A 57 1.317 0.905 -1.532 1.00 0.00 H new ATOM 0 HG22 THR A 57 0.744 2.244 -2.555 1.00 0.00 H new ATOM 0 HG23 THR A 57 2.489 1.990 -2.317 1.00 0.00 H new ATOM 836 N HIS A 58 4.162 4.124 -1.050 1.00 0.00 N ATOM 837 CA HIS A 58 5.497 4.161 -1.637 1.00 0.00 C ATOM 838 C HIS A 58 5.747 2.925 -2.497 1.00 0.00 C ATOM 839 O HIS A 58 5.196 1.855 -2.238 1.00 0.00 O ATOM 840 CB HIS A 58 6.557 4.255 -0.539 1.00 0.00 C ATOM 841 CG HIS A 58 6.166 5.151 0.596 1.00 0.00 C ATOM 842 ND1 HIS A 58 5.258 4.785 1.567 1.00 0.00 N ATOM 843 CD2 HIS A 58 6.568 6.405 0.912 1.00 0.00 C ATOM 844 CE1 HIS A 58 5.117 5.775 2.430 1.00 0.00 C ATOM 845 NE2 HIS A 58 5.901 6.770 2.055 1.00 0.00 N ATOM 0 H HIS A 58 4.144 3.886 -0.058 1.00 0.00 H new ATOM 0 HA HIS A 58 5.563 5.044 -2.273 1.00 0.00 H new ATOM 0 HB2 HIS A 58 6.756 3.256 -0.151 1.00 0.00 H new ATOM 0 HB3 HIS A 58 7.488 4.619 -0.974 1.00 0.00 H new ATOM 0 HD2 HIS A 58 7.281 7.006 0.366 1.00 0.00 H new ATOM 0 HE1 HIS A 58 4.471 5.772 3.295 1.00 0.00 H new ATOM 0 HE2 HIS A 58 5.995 7.664 2.537 1.00 0.00 H new ATOM 853 N ARG A 59 6.579 3.082 -3.520 1.00 0.00 N ATOM 854 CA ARG A 59 6.900 1.980 -4.419 1.00 0.00 C ATOM 855 C ARG A 59 7.487 0.801 -3.648 1.00 0.00 C ATOM 856 O ARG A 59 6.855 -0.247 -3.521 1.00 0.00 O ATOM 857 CB ARG A 59 7.886 2.441 -5.495 1.00 0.00 C ATOM 858 CG ARG A 59 7.924 1.535 -6.715 1.00 0.00 C ATOM 859 CD ARG A 59 9.303 1.522 -7.356 1.00 0.00 C ATOM 860 NE ARG A 59 10.365 1.349 -6.368 1.00 0.00 N ATOM 861 CZ ARG A 59 11.655 1.510 -6.640 1.00 0.00 C ATOM 862 NH1 ARG A 59 12.041 1.848 -7.862 1.00 0.00 N ATOM 863 NH2 ARG A 59 12.562 1.334 -5.688 1.00 0.00 N ATOM 0 H ARG A 59 7.043 3.961 -3.748 1.00 0.00 H new ATOM 0 HA ARG A 59 5.976 1.655 -4.897 1.00 0.00 H new ATOM 0 HB2 ARG A 59 7.621 3.450 -5.810 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.885 2.495 -5.062 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.646 0.521 -6.426 1.00 0.00 H new ATOM 0 HG3 ARG A 59 7.186 1.872 -7.443 1.00 0.00 H new ATOM 0 HD2 ARG A 59 9.355 0.716 -8.088 1.00 0.00 H new ATOM 0 HD3 ARG A 59 9.460 2.455 -7.897 1.00 0.00 H new ATOM 0 HE ARG A 59 10.101 1.090 -5.417 1.00 0.00 H new ATOM 0 HH11 ARG A 59 11.347 1.985 -8.596 1.00 0.00 H new ATOM 0 HH12 ARG A 59 13.032 1.971 -8.068 1.00 0.00 H new ATOM 0 HH21 ARG A 59 12.269 1.075 -4.746 1.00 0.00 H new ATOM 0 HH22 ARG A 59 13.552 1.458 -5.898 1.00 0.00 H new ATOM 877 N ASP A 60 8.699 0.982 -3.135 1.00 0.00 N ATOM 878 CA ASP A 60 9.372 -0.065 -2.375 1.00 0.00 C ATOM 879 C ASP A 60 8.483 -0.571 -1.243 1.00 0.00 C ATOM 880 O ASP A 60 8.442 -1.769 -0.959 1.00 0.00 O ATOM 881 CB ASP A 60 10.694 0.455 -1.808 1.00 0.00 C ATOM 882 CG ASP A 60 11.862 0.205 -2.742 1.00 0.00 C ATOM 883 OD1 ASP A 60 11.723 -0.636 -3.655 1.00 0.00 O ATOM 884 OD2 ASP A 60 12.915 0.851 -2.560 1.00 0.00 O ATOM 0 H ASP A 60 9.236 1.844 -3.232 1.00 0.00 H new ATOM 0 HA ASP A 60 9.578 -0.895 -3.051 1.00 0.00 H new ATOM 0 HB2 ASP A 60 10.608 1.525 -1.616 1.00 0.00 H new ATOM 0 HB3 ASP A 60 10.889 -0.026 -0.850 1.00 0.00 H new ATOM 889 N CYS A 61 7.774 0.349 -0.598 1.00 0.00 N ATOM 890 CA CYS A 61 6.887 -0.002 0.505 1.00 0.00 C ATOM 891 C CYS A 61 5.841 -1.019 0.058 1.00 0.00 C ATOM 892 O CYS A 61 5.444 -1.895 0.826 1.00 0.00 O ATOM 893 CB CYS A 61 6.198 1.249 1.051 1.00 0.00 C ATOM 894 SG CYS A 61 5.133 0.941 2.497 1.00 0.00 S ATOM 0 H CYS A 61 7.796 1.344 -0.820 1.00 0.00 H new ATOM 0 HA CYS A 61 7.490 -0.450 1.295 1.00 0.00 H new ATOM 0 HB2 CYS A 61 6.959 1.980 1.323 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.597 1.695 0.259 1.00 0.00 H new ATOM 0 HG CYS A 61 5.106 -0.333 2.752 1.00 0.00 H new ATOM 899 N SER A 62 5.398 -0.895 -1.189 1.00 0.00 N ATOM 900 CA SER A 62 4.395 -1.800 -1.738 1.00 0.00 C ATOM 901 C SER A 62 5.045 -3.077 -2.262 1.00 0.00 C ATOM 902 O SER A 62 4.461 -3.795 -3.075 1.00 0.00 O ATOM 903 CB SER A 62 3.616 -1.112 -2.860 1.00 0.00 C ATOM 904 OG SER A 62 4.415 -0.144 -3.516 1.00 0.00 O ATOM 0 H SER A 62 5.718 -0.176 -1.838 1.00 0.00 H new ATOM 0 HA SER A 62 3.705 -2.067 -0.938 1.00 0.00 H new ATOM 0 HB2 SER A 62 3.276 -1.856 -3.580 1.00 0.00 H new ATOM 0 HB3 SER A 62 2.726 -0.636 -2.450 1.00 0.00 H new ATOM 0 HG SER A 62 4.230 0.742 -3.141 1.00 0.00 H new ATOM 910 N SER A 63 6.257 -3.353 -1.792 1.00 0.00 N ATOM 911 CA SER A 63 6.989 -4.541 -2.216 1.00 0.00 C ATOM 912 C SER A 63 6.905 -4.720 -3.729 1.00 0.00 C ATOM 913 O SER A 63 6.599 -5.807 -4.221 1.00 0.00 O ATOM 914 CB SER A 63 6.439 -5.783 -1.513 1.00 0.00 C ATOM 915 OG SER A 63 7.156 -6.054 -0.321 1.00 0.00 O ATOM 0 H SER A 63 6.753 -2.770 -1.118 1.00 0.00 H new ATOM 0 HA SER A 63 8.035 -4.410 -1.941 1.00 0.00 H new ATOM 0 HB2 SER A 63 5.384 -5.636 -1.281 1.00 0.00 H new ATOM 0 HB3 SER A 63 6.502 -6.641 -2.182 1.00 0.00 H new ATOM 0 HG SER A 63 6.784 -6.851 0.110 1.00 0.00 H new ATOM 921 N LEU A 64 7.177 -3.646 -4.461 1.00 0.00 N ATOM 922 CA LEU A 64 7.133 -3.682 -5.919 1.00 0.00 C ATOM 923 C LEU A 64 8.506 -4.007 -6.498 1.00 0.00 C ATOM 924 O LEU A 64 9.455 -4.271 -5.759 1.00 0.00 O ATOM 925 CB LEU A 64 6.639 -2.342 -6.467 1.00 0.00 C ATOM 926 CG LEU A 64 5.221 -1.934 -6.066 1.00 0.00 C ATOM 927 CD1 LEU A 64 4.924 -0.516 -6.527 1.00 0.00 C ATOM 928 CD2 LEU A 64 4.203 -2.908 -6.641 1.00 0.00 C ATOM 0 H LEU A 64 7.430 -2.739 -4.069 1.00 0.00 H new ATOM 0 HA LEU A 64 6.439 -4.468 -6.218 1.00 0.00 H new ATOM 0 HB2 LEU A 64 7.326 -1.562 -6.139 1.00 0.00 H new ATOM 0 HB3 LEU A 64 6.692 -2.376 -7.555 1.00 0.00 H new ATOM 0 HG LEU A 64 5.148 -1.964 -4.979 1.00 0.00 H new ATOM 0 HD11 LEU A 64 3.911 -0.243 -6.233 1.00 0.00 H new ATOM 0 HD12 LEU A 64 5.633 0.172 -6.067 1.00 0.00 H new ATOM 0 HD13 LEU A 64 5.015 -0.460 -7.612 1.00 0.00 H new ATOM 0 HD21 LEU A 64 3.199 -2.602 -6.345 1.00 0.00 H new ATOM 0 HD22 LEU A 64 4.276 -2.911 -7.729 1.00 0.00 H new ATOM 0 HD23 LEU A 64 4.403 -3.910 -6.261 1.00 0.00 H new ATOM 940 N ARG A 65 8.605 -3.983 -7.823 1.00 0.00 N ATOM 941 CA ARG A 65 9.862 -4.274 -8.501 1.00 0.00 C ATOM 942 C ARG A 65 10.314 -3.084 -9.342 1.00 0.00 C ATOM 943 O ARG A 65 9.533 -2.190 -9.668 1.00 0.00 O ATOM 944 CB ARG A 65 9.714 -5.512 -9.387 1.00 0.00 C ATOM 945 CG ARG A 65 10.055 -6.813 -8.679 1.00 0.00 C ATOM 946 CD ARG A 65 9.418 -8.007 -9.371 1.00 0.00 C ATOM 947 NE ARG A 65 9.504 -9.219 -8.560 1.00 0.00 N ATOM 948 CZ ARG A 65 9.443 -10.447 -9.065 1.00 0.00 C ATOM 949 NH1 ARG A 65 9.296 -10.624 -10.371 1.00 0.00 N ATOM 950 NH2 ARG A 65 9.529 -11.500 -8.263 1.00 0.00 N ATOM 0 H ARG A 65 7.829 -3.765 -8.448 1.00 0.00 H new ATOM 0 HA ARG A 65 10.619 -4.468 -7.741 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.689 -5.566 -9.753 1.00 0.00 H new ATOM 0 HB3 ARG A 65 10.359 -5.403 -10.259 1.00 0.00 H new ATOM 0 HG2 ARG A 65 11.137 -6.941 -8.652 1.00 0.00 H new ATOM 0 HG3 ARG A 65 9.714 -6.766 -7.645 1.00 0.00 H new ATOM 0 HD2 ARG A 65 8.372 -7.787 -9.584 1.00 0.00 H new ATOM 0 HD3 ARG A 65 9.910 -8.176 -10.329 1.00 0.00 H new ATOM 0 HE ARG A 65 9.617 -9.117 -7.551 1.00 0.00 H new ATOM 0 HH11 ARG A 65 9.229 -9.817 -10.991 1.00 0.00 H new ATOM 0 HH12 ARG A 65 9.250 -11.568 -10.756 1.00 0.00 H new ATOM 0 HH21 ARG A 65 9.642 -11.368 -7.258 1.00 0.00 H new ATOM 0 HH22 ARG A 65 9.482 -12.442 -8.651 1.00 0.00 H new ATOM 964 N PRO A 66 11.606 -3.070 -9.702 1.00 0.00 N ATOM 965 CA PRO A 66 12.192 -1.995 -10.509 1.00 0.00 C ATOM 966 C PRO A 66 11.690 -2.013 -11.949 1.00 0.00 C ATOM 967 O PRO A 66 11.996 -1.117 -12.734 1.00 0.00 O ATOM 968 CB PRO A 66 13.692 -2.293 -10.462 1.00 0.00 C ATOM 969 CG PRO A 66 13.780 -3.759 -10.209 1.00 0.00 C ATOM 970 CD PRO A 66 12.595 -4.102 -9.348 1.00 0.00 C ATOM 0 HA PRO A 66 11.928 -1.009 -10.128 1.00 0.00 H new ATOM 0 HB2 PRO A 66 14.179 -2.023 -11.399 1.00 0.00 H new ATOM 0 HB3 PRO A 66 14.184 -1.725 -9.672 1.00 0.00 H new ATOM 0 HG2 PRO A 66 13.758 -4.319 -11.144 1.00 0.00 H new ATOM 0 HG3 PRO A 66 14.714 -4.013 -9.707 1.00 0.00 H new ATOM 0 HD2 PRO A 66 12.222 -5.105 -9.558 1.00 0.00 H new ATOM 0 HD3 PRO A 66 12.846 -4.071 -8.288 1.00 0.00 H new ATOM 978 N ASN A 67 10.916 -3.039 -12.288 1.00 0.00 N ATOM 979 CA ASN A 67 10.371 -3.173 -13.635 1.00 0.00 C ATOM 980 C ASN A 67 8.899 -2.775 -13.668 1.00 0.00 C ATOM 981 O ASN A 67 8.460 -2.052 -14.562 1.00 0.00 O ATOM 982 CB ASN A 67 10.534 -4.611 -14.132 1.00 0.00 C ATOM 983 CG ASN A 67 11.856 -4.830 -14.843 1.00 0.00 C ATOM 984 OD1 ASN A 67 12.161 -4.161 -15.829 1.00 0.00 O ATOM 985 ND2 ASN A 67 12.646 -5.772 -14.343 1.00 0.00 N ATOM 0 H ASN A 67 10.652 -3.789 -11.649 1.00 0.00 H new ATOM 0 HA ASN A 67 10.925 -2.503 -14.293 1.00 0.00 H new ATOM 0 HB2 ASN A 67 10.461 -5.295 -13.287 1.00 0.00 H new ATOM 0 HB3 ASN A 67 9.715 -4.853 -14.810 1.00 0.00 H new ATOM 0 HD21 ASN A 67 13.548 -5.966 -14.779 1.00 0.00 H new ATOM 0 HD22 ASN A 67 12.351 -6.302 -13.523 1.00 0.00 H new ATOM 992 N SER A 68 8.140 -3.252 -12.686 1.00 0.00 N ATOM 993 CA SER A 68 6.716 -2.949 -12.604 1.00 0.00 C ATOM 994 C SER A 68 6.447 -1.495 -12.980 1.00 0.00 C ATOM 995 O SER A 68 7.343 -0.653 -12.929 1.00 0.00 O ATOM 996 CB SER A 68 6.194 -3.229 -11.193 1.00 0.00 C ATOM 997 OG SER A 68 6.012 -4.618 -10.983 1.00 0.00 O ATOM 0 H SER A 68 8.488 -3.850 -11.936 1.00 0.00 H new ATOM 0 HA SER A 68 6.192 -3.591 -13.312 1.00 0.00 H new ATOM 0 HB2 SER A 68 6.896 -2.836 -10.458 1.00 0.00 H new ATOM 0 HB3 SER A 68 5.249 -2.708 -11.042 1.00 0.00 H new ATOM 0 HG SER A 68 5.680 -4.771 -10.074 1.00 0.00 H new ATOM 1003 N LYS A 69 5.206 -1.208 -13.357 1.00 0.00 N ATOM 1004 CA LYS A 69 4.816 0.144 -13.741 1.00 0.00 C ATOM 1005 C LYS A 69 3.552 0.574 -13.004 1.00 0.00 C ATOM 1006 O LYS A 69 3.362 1.756 -12.713 1.00 0.00 O ATOM 1007 CB LYS A 69 4.591 0.222 -15.252 1.00 0.00 C ATOM 1008 CG LYS A 69 3.503 -0.712 -15.754 1.00 0.00 C ATOM 1009 CD LYS A 69 4.069 -2.064 -16.154 1.00 0.00 C ATOM 1010 CE LYS A 69 4.877 -1.972 -17.440 1.00 0.00 C ATOM 1011 NZ LYS A 69 5.093 -3.310 -18.056 1.00 0.00 N ATOM 0 H LYS A 69 4.452 -1.894 -13.405 1.00 0.00 H new ATOM 0 HA LYS A 69 5.624 0.822 -13.466 1.00 0.00 H new ATOM 0 HB2 LYS A 69 4.331 1.246 -15.520 1.00 0.00 H new ATOM 0 HB3 LYS A 69 5.525 -0.014 -15.763 1.00 0.00 H new ATOM 0 HG2 LYS A 69 2.751 -0.847 -14.977 1.00 0.00 H new ATOM 0 HG3 LYS A 69 3.000 -0.260 -16.609 1.00 0.00 H new ATOM 0 HD2 LYS A 69 4.701 -2.447 -15.353 1.00 0.00 H new ATOM 0 HD3 LYS A 69 3.254 -2.776 -16.285 1.00 0.00 H new ATOM 0 HE2 LYS A 69 4.360 -1.325 -18.149 1.00 0.00 H new ATOM 0 HE3 LYS A 69 5.841 -1.509 -17.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 5.647 -3.205 -18.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 5.609 -3.920 -17.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 4.174 -3.742 -18.279 1.00 0.00 H new ATOM 1025 N LYS A 70 2.689 -0.391 -12.705 1.00 0.00 N ATOM 1026 CA LYS A 70 1.443 -0.113 -12.000 1.00 0.00 C ATOM 1027 C LYS A 70 1.320 -0.979 -10.751 1.00 0.00 C ATOM 1028 O LYS A 70 1.767 -2.126 -10.733 1.00 0.00 O ATOM 1029 CB LYS A 70 0.246 -0.356 -12.922 1.00 0.00 C ATOM 1030 CG LYS A 70 -0.081 -1.826 -13.119 1.00 0.00 C ATOM 1031 CD LYS A 70 -1.385 -2.010 -13.878 1.00 0.00 C ATOM 1032 CE LYS A 70 -1.884 -3.444 -13.788 1.00 0.00 C ATOM 1033 NZ LYS A 70 -2.756 -3.801 -14.942 1.00 0.00 N ATOM 0 H LYS A 70 2.830 -1.374 -12.940 1.00 0.00 H new ATOM 0 HA LYS A 70 1.453 0.934 -11.696 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -0.627 0.150 -12.511 1.00 0.00 H new ATOM 0 HB3 LYS A 70 0.448 0.096 -13.893 1.00 0.00 H new ATOM 0 HG2 LYS A 70 0.730 -2.310 -13.664 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -0.151 -2.317 -12.149 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -2.140 -1.335 -13.475 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -1.240 -1.739 -14.924 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -1.032 -4.123 -13.752 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -2.438 -3.578 -12.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -3.076 -4.786 -14.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -3.582 -3.169 -14.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -2.220 -3.698 -15.827 1.00 0.00 H new ATOM 1047 N TRP A 71 0.711 -0.423 -9.709 1.00 0.00 N ATOM 1048 CA TRP A 71 0.528 -1.146 -8.456 1.00 0.00 C ATOM 1049 C TRP A 71 -0.942 -1.171 -8.051 1.00 0.00 C ATOM 1050 O TRP A 71 -1.691 -0.242 -8.349 1.00 0.00 O ATOM 1051 CB TRP A 71 1.365 -0.507 -7.347 1.00 0.00 C ATOM 1052 CG TRP A 71 0.811 -0.741 -5.974 1.00 0.00 C ATOM 1053 CD1 TRP A 71 0.987 -1.852 -5.199 1.00 0.00 C ATOM 1054 CD2 TRP A 71 -0.009 0.154 -5.216 1.00 0.00 C ATOM 1055 NE1 TRP A 71 0.325 -1.700 -4.004 1.00 0.00 N ATOM 1056 CE2 TRP A 71 -0.293 -0.478 -3.990 1.00 0.00 C ATOM 1057 CE3 TRP A 71 -0.529 1.429 -5.453 1.00 0.00 C ATOM 1058 CZ2 TRP A 71 -1.075 0.123 -3.007 1.00 0.00 C ATOM 1059 CZ3 TRP A 71 -1.305 2.024 -4.476 1.00 0.00 C ATOM 1060 CH2 TRP A 71 -1.571 1.371 -3.265 1.00 0.00 C ATOM 0 H TRP A 71 0.336 0.526 -9.707 1.00 0.00 H new ATOM 0 HA TRP A 71 0.861 -2.173 -8.606 1.00 0.00 H new ATOM 0 HB2 TRP A 71 2.380 -0.903 -7.394 1.00 0.00 H new ATOM 0 HB3 TRP A 71 1.433 0.566 -7.525 1.00 0.00 H new ATOM 0 HD1 TRP A 71 1.561 -2.721 -5.483 1.00 0.00 H new ATOM 0 HE1 TRP A 71 0.298 -2.386 -3.250 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -0.328 1.940 -6.383 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -1.283 -0.379 -2.074 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -1.713 3.009 -4.649 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -2.180 1.863 -2.521 1.00 0.00 H new ATOM 1071 N GLU A 72 -1.346 -2.239 -7.370 1.00 0.00 N ATOM 1072 CA GLU A 72 -2.727 -2.382 -6.926 1.00 0.00 C ATOM 1073 C GLU A 72 -2.821 -2.297 -5.405 1.00 0.00 C ATOM 1074 O GLU A 72 -1.981 -2.841 -4.688 1.00 0.00 O ATOM 1075 CB GLU A 72 -3.307 -3.713 -7.410 1.00 0.00 C ATOM 1076 CG GLU A 72 -3.643 -3.728 -8.891 1.00 0.00 C ATOM 1077 CD GLU A 72 -3.637 -5.126 -9.477 1.00 0.00 C ATOM 1078 OE1 GLU A 72 -2.540 -5.629 -9.800 1.00 0.00 O ATOM 1079 OE2 GLU A 72 -4.728 -5.718 -9.613 1.00 0.00 O ATOM 0 H GLU A 72 -0.737 -3.016 -7.114 1.00 0.00 H new ATOM 0 HA GLU A 72 -3.306 -1.564 -7.355 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -2.592 -4.509 -7.200 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -4.209 -3.936 -6.839 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -4.625 -3.279 -9.041 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -2.924 -3.110 -9.429 1.00 0.00 H new ATOM 1086 N CYS A 73 -3.849 -1.609 -4.919 1.00 0.00 N ATOM 1087 CA CYS A 73 -4.054 -1.451 -3.484 1.00 0.00 C ATOM 1088 C CYS A 73 -4.541 -2.754 -2.857 1.00 0.00 C ATOM 1089 O CYS A 73 -4.836 -3.720 -3.559 1.00 0.00 O ATOM 1090 CB CYS A 73 -5.062 -0.333 -3.212 1.00 0.00 C ATOM 1091 SG CYS A 73 -6.776 -0.751 -3.665 1.00 0.00 S ATOM 0 H CYS A 73 -4.553 -1.152 -5.498 1.00 0.00 H new ATOM 0 HA CYS A 73 -3.098 -1.187 -3.033 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -5.029 -0.079 -2.153 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -4.759 0.557 -3.763 1.00 0.00 H new ATOM 0 HG CYS A 73 -7.560 0.239 -3.357 1.00 0.00 H new ATOM 1096 N ASN A 74 -4.623 -2.771 -1.531 1.00 0.00 N ATOM 1097 CA ASN A 74 -5.074 -3.955 -0.808 1.00 0.00 C ATOM 1098 C ASN A 74 -6.482 -4.352 -1.240 1.00 0.00 C ATOM 1099 O ASN A 74 -6.727 -5.500 -1.611 1.00 0.00 O ATOM 1100 CB ASN A 74 -5.044 -3.700 0.700 1.00 0.00 C ATOM 1101 CG ASN A 74 -5.680 -4.827 1.490 1.00 0.00 C ATOM 1102 OD1 ASN A 74 -6.743 -4.658 2.089 1.00 0.00 O ATOM 1103 ND2 ASN A 74 -5.031 -5.986 1.495 1.00 0.00 N ATOM 0 H ASN A 74 -4.383 -1.979 -0.935 1.00 0.00 H new ATOM 0 HA ASN A 74 -4.396 -4.775 -1.044 1.00 0.00 H new ATOM 0 HB2 ASN A 74 -4.011 -3.571 1.023 1.00 0.00 H new ATOM 0 HB3 ASN A 74 -5.565 -2.768 0.918 1.00 0.00 H new ATOM 0 HD21 ASN A 74 -5.411 -6.781 2.009 1.00 0.00 H new ATOM 0 HD22 ASN A 74 -4.153 -6.081 0.985 1.00 0.00 H new ATOM 1110 N GLU A 75 -7.403 -3.395 -1.189 1.00 0.00 N ATOM 1111 CA GLU A 75 -8.787 -3.645 -1.575 1.00 0.00 C ATOM 1112 C GLU A 75 -8.853 -4.431 -2.882 1.00 0.00 C ATOM 1113 O GLU A 75 -9.644 -5.365 -3.019 1.00 0.00 O ATOM 1114 CB GLU A 75 -9.546 -2.325 -1.722 1.00 0.00 C ATOM 1115 CG GLU A 75 -11.055 -2.479 -1.645 1.00 0.00 C ATOM 1116 CD GLU A 75 -11.774 -1.147 -1.551 1.00 0.00 C ATOM 1117 OE1 GLU A 75 -11.833 -0.581 -0.439 1.00 0.00 O ATOM 1118 OE2 GLU A 75 -12.277 -0.670 -2.590 1.00 0.00 O ATOM 0 H GLU A 75 -7.216 -2.440 -0.884 1.00 0.00 H new ATOM 0 HA GLU A 75 -9.255 -4.238 -0.789 1.00 0.00 H new ATOM 0 HB2 GLU A 75 -9.219 -1.639 -0.941 1.00 0.00 H new ATOM 0 HB3 GLU A 75 -9.284 -1.869 -2.677 1.00 0.00 H new ATOM 0 HG2 GLU A 75 -11.407 -3.016 -2.526 1.00 0.00 H new ATOM 0 HG3 GLU A 75 -11.310 -3.087 -0.777 1.00 0.00 H new ATOM 1125 N CYS A 76 -8.018 -4.045 -3.840 1.00 0.00 N ATOM 1126 CA CYS A 76 -7.981 -4.711 -5.137 1.00 0.00 C ATOM 1127 C CYS A 76 -7.257 -6.051 -5.040 1.00 0.00 C ATOM 1128 O CYS A 76 -7.824 -7.099 -5.352 1.00 0.00 O ATOM 1129 CB CYS A 76 -7.291 -3.820 -6.172 1.00 0.00 C ATOM 1130 SG CYS A 76 -8.234 -2.325 -6.612 1.00 0.00 S ATOM 0 H CYS A 76 -7.357 -3.274 -3.743 1.00 0.00 H new ATOM 0 HA CYS A 76 -9.008 -4.895 -5.452 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -6.316 -3.521 -5.787 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -7.112 -4.403 -7.076 1.00 0.00 H new ATOM 0 HG CYS A 76 -8.000 -1.392 -5.738 1.00 0.00 H new ATOM 1135 N LEU A 77 -6.003 -6.009 -4.606 1.00 0.00 N ATOM 1136 CA LEU A 77 -5.200 -7.219 -4.467 1.00 0.00 C ATOM 1137 C LEU A 77 -6.048 -8.379 -3.953 1.00 0.00 C ATOM 1138 O LEU A 77 -7.049 -8.189 -3.261 1.00 0.00 O ATOM 1139 CB LEU A 77 -4.027 -6.971 -3.518 1.00 0.00 C ATOM 1140 CG LEU A 77 -2.929 -6.042 -4.037 1.00 0.00 C ATOM 1141 CD1 LEU A 77 -2.104 -5.493 -2.884 1.00 0.00 C ATOM 1142 CD2 LEU A 77 -2.038 -6.773 -5.031 1.00 0.00 C ATOM 0 H LEU A 77 -5.519 -5.150 -4.344 1.00 0.00 H new ATOM 0 HA LEU A 77 -4.813 -7.483 -5.451 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -4.418 -6.555 -2.590 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -3.576 -7.932 -3.271 1.00 0.00 H new ATOM 0 HG LEU A 77 -3.402 -5.204 -4.550 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -1.328 -4.834 -3.273 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -2.750 -4.933 -2.209 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -1.641 -6.318 -2.342 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -1.262 -6.097 -5.390 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -1.575 -7.630 -4.542 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -2.638 -7.116 -5.874 1.00 0.00 H new