USER MOD reduce.3.24.130724 H: found=0, std=0, add=585, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 587 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 32 SER OG : rot 180:sc= -0.246 USER MOD Set 1.2: A 51 TYR OH : rot 31:sc= 1.28 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -134:sc= 0.816 (180deg=-0.533) USER MOD Single : A 29 GLN :FLIP amide:sc= 0.171 F(o=-2.5!,f=0.17) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -1.1 K(o=-1.1,f=-5.8!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 MET CE :methyl -156:sc= -0.74 (180deg=-1.61!) USER MOD Single : A 41 THR OG1 : rot 36:sc= 0.707 USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.0206 USER MOD Single : A 43 HIS :FLIP no HE2:sc= 0.3 F(o=-1.1,f=0.3) USER MOD Single : A 45 LYS NZ :NH3+ 159:sc= 1.17 (180deg=1.04) USER MOD Single : A 46 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0328) USER MOD Single : A 48 LYS NZ :NH3+ -144:sc= -2.19! (180deg=-4.71!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 CYS SG : rot 58:sc= 0.876 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 55 GLN : amide:sc= -0.596 X(o=-0.6,f=-0.14) USER MOD Single : A 59 MET CE :methyl -156:sc= -7.22! (180deg=-11.5!) USER MOD Single : A 60 ASN :FLIP amide:sc= 0 F(o=-0.83,f=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0.00104 USER MOD Single : A 69 GLN : amide:sc= -2.04 K(o=-2,f=-5!) USER MOD Single : A 74 ASN : amide:sc= -0.387 K(o=-0.39,f=-4.1!) USER MOD Single : A 75 HIS : no HE2:sc= 0.35 K(o=0.35,f=-2.9!) USER MOD Single : A 76 THR OG1 : rot 180:sc= -0.322 USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 MET CE :methyl 148:sc= -1.16 (180deg=-4.47!) USER MOD Single : A 91 TYR OH : rot 87:sc= 1.27 USER MOD Single : A 92 GLN : amide:sc= -0.312 K(o=-0.31,f=-2.5) USER MOD ----------------------------------------------------------------- ATOM 311 N ILE A 22 -7.579 6.995 9.472 1.00 0.00 N ATOM 312 CA ILE A 22 -8.603 6.499 8.578 1.00 0.00 C ATOM 313 C ILE A 22 -8.351 5.060 8.189 1.00 0.00 C ATOM 314 O ILE A 22 -7.234 4.564 8.273 1.00 0.00 O ATOM 315 CB ILE A 22 -8.673 7.324 7.291 1.00 0.00 C ATOM 316 CG1 ILE A 22 -7.285 7.457 6.680 1.00 0.00 C ATOM 317 CG2 ILE A 22 -9.293 8.688 7.554 1.00 0.00 C ATOM 318 CD1 ILE A 22 -7.311 7.602 5.191 1.00 0.00 C ATOM 0 HA ILE A 22 -9.543 6.578 9.123 1.00 0.00 H new ATOM 0 HB ILE A 22 -9.314 6.806 6.577 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.785 8.322 7.115 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.693 6.581 6.944 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -9.332 9.255 6.624 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -10.303 8.560 7.943 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -8.689 9.228 8.283 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.291 7.692 4.816 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.784 6.725 4.748 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.877 8.494 4.922 1.00 0.00 H new ATOM 330 N LYS A 23 -9.384 4.402 7.735 1.00 0.00 N ATOM 331 CA LYS A 23 -9.290 3.030 7.289 1.00 0.00 C ATOM 332 C LYS A 23 -9.372 2.993 5.781 1.00 0.00 C ATOM 333 O LYS A 23 -10.053 3.804 5.178 1.00 0.00 O ATOM 334 CB LYS A 23 -10.422 2.197 7.889 1.00 0.00 C ATOM 335 CG LYS A 23 -11.794 2.611 7.388 1.00 0.00 C ATOM 336 CD LYS A 23 -12.902 1.827 8.048 1.00 0.00 C ATOM 337 CE LYS A 23 -14.238 2.177 7.428 1.00 0.00 C ATOM 338 NZ LYS A 23 -15.376 1.646 8.213 1.00 0.00 N ATOM 0 H LYS A 23 -10.320 4.801 7.662 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.339 2.611 7.617 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.257 1.146 7.652 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.396 2.287 8.975 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.942 3.674 7.576 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.843 2.468 6.309 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.713 0.759 7.942 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.922 2.042 9.116 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.327 3.260 7.349 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.281 1.779 6.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -16.270 1.910 7.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.307 0.610 8.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -15.352 2.045 9.173 1.00 0.00 H new ATOM 352 N LEU A 24 -8.659 2.089 5.172 1.00 0.00 N ATOM 353 CA LEU A 24 -8.682 1.933 3.733 1.00 0.00 C ATOM 354 C LEU A 24 -8.556 0.462 3.381 1.00 0.00 C ATOM 355 O LEU A 24 -8.444 -0.394 4.270 1.00 0.00 O ATOM 356 CB LEU A 24 -7.562 2.732 3.050 1.00 0.00 C ATOM 357 CG LEU A 24 -7.375 4.174 3.510 1.00 0.00 C ATOM 358 CD1 LEU A 24 -6.458 4.237 4.720 1.00 0.00 C ATOM 359 CD2 LEU A 24 -6.833 5.016 2.388 1.00 0.00 C ATOM 0 H LEU A 24 -8.042 1.435 5.654 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.632 2.324 3.369 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.622 2.201 3.203 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.754 2.739 1.977 1.00 0.00 H new ATOM 0 HG LEU A 24 -8.347 4.572 3.801 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.338 5.274 5.032 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.893 3.661 5.537 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.484 3.821 4.461 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.705 6.042 2.732 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.870 4.618 2.067 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.530 4.998 1.550 1.00 0.00 H new ATOM 371 N LYS A 25 -8.546 0.157 2.100 1.00 0.00 N ATOM 372 CA LYS A 25 -8.467 -1.210 1.649 1.00 0.00 C ATOM 373 C LYS A 25 -7.725 -1.283 0.325 1.00 0.00 C ATOM 374 O LYS A 25 -7.852 -0.403 -0.517 1.00 0.00 O ATOM 375 CB LYS A 25 -9.874 -1.812 1.524 1.00 0.00 C ATOM 376 CG LYS A 25 -9.896 -3.244 1.011 1.00 0.00 C ATOM 377 CD LYS A 25 -10.213 -3.312 -0.470 1.00 0.00 C ATOM 378 CE LYS A 25 -11.678 -3.021 -0.737 1.00 0.00 C ATOM 379 NZ LYS A 25 -12.564 -4.025 -0.086 1.00 0.00 N ATOM 0 H LYS A 25 -8.592 0.847 1.350 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.913 -1.794 2.384 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.359 -1.780 2.500 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -10.466 -1.189 0.854 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.928 -3.710 1.196 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.638 -3.817 1.567 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.594 -2.595 -1.009 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.962 -4.301 -0.852 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.924 -2.025 -0.369 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.859 -3.018 -1.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.291 -4.336 -0.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.998 -4.844 0.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.023 -3.597 0.743 1.00 0.00 H new ATOM 393 N VAL A 26 -6.947 -2.327 0.139 1.00 0.00 N ATOM 394 CA VAL A 26 -6.185 -2.485 -1.091 1.00 0.00 C ATOM 395 C VAL A 26 -6.283 -3.913 -1.590 1.00 0.00 C ATOM 396 O VAL A 26 -6.304 -4.853 -0.798 1.00 0.00 O ATOM 397 CB VAL A 26 -4.690 -2.081 -0.922 1.00 0.00 C ATOM 398 CG1 VAL A 26 -4.567 -0.755 -0.209 1.00 0.00 C ATOM 399 CG2 VAL A 26 -3.915 -3.141 -0.183 1.00 0.00 C ATOM 0 H VAL A 26 -6.822 -3.079 0.817 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.622 -1.809 -1.826 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.264 -1.982 -1.921 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.514 -0.495 -0.103 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.075 0.017 -0.787 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.023 -0.829 0.778 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.876 -2.828 -0.082 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.348 -3.285 0.807 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.959 -4.078 -0.738 1.00 0.00 H new ATOM 409 N ILE A 27 -6.385 -4.073 -2.896 1.00 0.00 N ATOM 410 CA ILE A 27 -6.513 -5.390 -3.509 1.00 0.00 C ATOM 411 C ILE A 27 -5.438 -5.584 -4.552 1.00 0.00 C ATOM 412 O ILE A 27 -5.178 -4.696 -5.372 1.00 0.00 O ATOM 413 CB ILE A 27 -7.892 -5.555 -4.180 1.00 0.00 C ATOM 414 CG1 ILE A 27 -8.992 -5.227 -3.184 1.00 0.00 C ATOM 415 CG2 ILE A 27 -8.064 -6.975 -4.716 1.00 0.00 C ATOM 416 CD1 ILE A 27 -10.334 -4.966 -3.821 1.00 0.00 C ATOM 0 H ILE A 27 -6.382 -3.301 -3.562 1.00 0.00 H new ATOM 0 HA ILE A 27 -6.407 -6.136 -2.721 1.00 0.00 H new ATOM 0 HB ILE A 27 -7.958 -4.865 -5.021 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -9.089 -6.053 -2.480 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -8.697 -4.350 -2.608 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.043 -7.071 -5.185 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -7.287 -7.183 -5.452 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.985 -7.686 -3.894 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -11.067 -4.739 -3.046 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -10.254 -4.120 -4.504 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.652 -5.850 -4.374 1.00 0.00 H new ATOM 428 N GLY A 28 -4.819 -6.734 -4.541 1.00 0.00 N ATOM 429 CA GLY A 28 -3.771 -6.995 -5.480 1.00 0.00 C ATOM 430 C GLY A 28 -4.130 -8.047 -6.492 1.00 0.00 C ATOM 431 O GLY A 28 -5.211 -8.643 -6.441 1.00 0.00 O ATOM 0 H GLY A 28 -5.023 -7.497 -3.896 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.520 -6.071 -6.000 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.878 -7.310 -4.940 1.00 0.00 H new ATOM 435 N GLN A 29 -3.207 -8.298 -7.405 1.00 0.00 N ATOM 436 CA GLN A 29 -3.384 -9.280 -8.474 1.00 0.00 C ATOM 437 C GLN A 29 -3.468 -10.695 -7.899 1.00 0.00 C ATOM 438 O GLN A 29 -3.811 -11.646 -8.592 1.00 0.00 O ATOM 439 CB GLN A 29 -2.205 -9.191 -9.471 1.00 0.00 C ATOM 440 CG GLN A 29 -0.986 -10.064 -9.113 1.00 0.00 C ATOM 441 CD GLN A 29 -0.337 -9.718 -7.773 1.00 0.00 C ATOM 442 OE1 GLN A 29 -0.302 -8.446 -7.428 1.00 0.00 O flip ATOM 443 NE2 GLN A 29 0.155 -10.596 -7.070 1.00 0.00 N flip ATOM 0 H GLN A 29 -2.304 -7.824 -7.430 1.00 0.00 H new ATOM 0 HA GLN A 29 -4.316 -9.060 -8.994 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.562 -9.479 -10.460 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.882 -8.152 -9.538 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -1.295 -11.109 -9.095 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.239 -9.966 -9.901 1.00 0.00 H new ATOM 0 HE21 GLN A 29 0.111 -11.571 -7.366 1.00 0.00 H new ATOM 0 HE22 GLN A 29 0.608 -10.350 -6.190 1.00 0.00 H new ATOM 452 N ASP A 30 -3.163 -10.816 -6.617 1.00 0.00 N ATOM 453 CA ASP A 30 -3.139 -12.086 -5.943 1.00 0.00 C ATOM 454 C ASP A 30 -4.544 -12.465 -5.499 1.00 0.00 C ATOM 455 O ASP A 30 -4.763 -13.537 -4.933 1.00 0.00 O ATOM 456 CB ASP A 30 -2.209 -11.976 -4.730 1.00 0.00 C ATOM 457 CG ASP A 30 -1.965 -13.297 -4.034 1.00 0.00 C ATOM 458 OD1 ASP A 30 -1.336 -14.190 -4.645 1.00 0.00 O ATOM 459 OD2 ASP A 30 -2.383 -13.440 -2.874 1.00 0.00 O ATOM 0 H ASP A 30 -2.925 -10.025 -6.019 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.773 -12.860 -6.617 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.253 -11.562 -5.051 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.637 -11.272 -4.016 1.00 0.00 H new ATOM 464 N SER A 31 -5.515 -11.568 -5.775 1.00 0.00 N ATOM 465 CA SER A 31 -6.904 -11.737 -5.349 1.00 0.00 C ATOM 466 C SER A 31 -6.996 -11.538 -3.848 1.00 0.00 C ATOM 467 O SER A 31 -8.034 -11.764 -3.222 1.00 0.00 O ATOM 468 CB SER A 31 -7.464 -13.106 -5.765 1.00 0.00 C ATOM 469 OG SER A 31 -7.324 -13.308 -7.166 1.00 0.00 O ATOM 0 H SER A 31 -5.349 -10.709 -6.300 1.00 0.00 H new ATOM 0 HA SER A 31 -7.516 -10.985 -5.848 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.941 -13.896 -5.226 1.00 0.00 H new ATOM 0 HB3 SER A 31 -8.516 -13.173 -5.487 1.00 0.00 H new ATOM 0 HG SER A 31 -7.686 -14.186 -7.408 1.00 0.00 H new ATOM 475 N SER A 32 -5.903 -11.072 -3.282 1.00 0.00 N ATOM 476 CA SER A 32 -5.795 -10.843 -1.884 1.00 0.00 C ATOM 477 C SER A 32 -6.047 -9.374 -1.593 1.00 0.00 C ATOM 478 O SER A 32 -5.940 -8.529 -2.492 1.00 0.00 O ATOM 479 CB SER A 32 -4.400 -11.267 -1.423 1.00 0.00 C ATOM 480 OG SER A 32 -3.385 -10.543 -2.099 1.00 0.00 O ATOM 0 H SER A 32 -5.057 -10.842 -3.803 1.00 0.00 H new ATOM 0 HA SER A 32 -6.537 -11.428 -1.341 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.307 -11.108 -0.349 1.00 0.00 H new ATOM 0 HB3 SER A 32 -4.266 -12.334 -1.600 1.00 0.00 H new ATOM 0 HG SER A 32 -2.506 -10.837 -1.780 1.00 0.00 H new ATOM 486 N GLU A 33 -6.394 -9.060 -0.365 1.00 0.00 N ATOM 487 CA GLU A 33 -6.647 -7.690 0.011 1.00 0.00 C ATOM 488 C GLU A 33 -6.414 -7.499 1.490 1.00 0.00 C ATOM 489 O GLU A 33 -6.424 -8.460 2.262 1.00 0.00 O ATOM 490 CB GLU A 33 -8.076 -7.266 -0.358 1.00 0.00 C ATOM 491 CG GLU A 33 -9.167 -7.855 0.520 1.00 0.00 C ATOM 492 CD GLU A 33 -10.533 -7.314 0.164 1.00 0.00 C ATOM 493 OE1 GLU A 33 -11.182 -7.891 -0.721 1.00 0.00 O ATOM 494 OE2 GLU A 33 -10.956 -6.298 0.764 1.00 0.00 O ATOM 0 H GLU A 33 -6.507 -9.736 0.390 1.00 0.00 H new ATOM 0 HA GLU A 33 -5.953 -7.058 -0.543 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -8.140 -6.179 -0.311 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -8.268 -7.552 -1.392 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -9.169 -8.940 0.418 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -8.950 -7.634 1.565 1.00 0.00 H new ATOM 501 N ILE A 34 -6.208 -6.272 1.896 1.00 0.00 N ATOM 502 CA ILE A 34 -5.988 -5.979 3.287 1.00 0.00 C ATOM 503 C ILE A 34 -6.668 -4.676 3.673 1.00 0.00 C ATOM 504 O ILE A 34 -6.746 -3.732 2.875 1.00 0.00 O ATOM 505 CB ILE A 34 -4.478 -5.931 3.636 1.00 0.00 C ATOM 506 CG1 ILE A 34 -4.288 -5.815 5.142 1.00 0.00 C ATOM 507 CG2 ILE A 34 -3.795 -4.776 2.928 1.00 0.00 C ATOM 508 CD1 ILE A 34 -2.951 -6.300 5.617 1.00 0.00 C ATOM 0 H ILE A 34 -6.188 -5.459 1.281 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.430 -6.790 3.865 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.019 -6.859 3.294 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.413 -4.773 5.436 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.071 -6.384 5.644 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.737 -4.764 3.189 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.901 -4.896 1.850 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.255 -3.837 3.236 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.887 -6.187 6.699 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.831 -7.351 5.354 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.163 -5.715 5.144 1.00 0.00 H new ATOM 520 N HIS A 35 -7.216 -4.645 4.872 1.00 0.00 N ATOM 521 CA HIS A 35 -7.874 -3.463 5.395 1.00 0.00 C ATOM 522 C HIS A 35 -7.015 -2.913 6.514 1.00 0.00 C ATOM 523 O HIS A 35 -6.620 -3.647 7.420 1.00 0.00 O ATOM 524 CB HIS A 35 -9.278 -3.801 5.943 1.00 0.00 C ATOM 525 CG HIS A 35 -10.196 -4.520 4.976 1.00 0.00 C ATOM 526 ND1 HIS A 35 -11.517 -4.799 5.256 1.00 0.00 N ATOM 527 CD2 HIS A 35 -9.972 -5.027 3.741 1.00 0.00 C ATOM 528 CE1 HIS A 35 -12.057 -5.444 4.242 1.00 0.00 C ATOM 529 NE2 HIS A 35 -11.139 -5.594 3.310 1.00 0.00 N ATOM 0 H HIS A 35 -7.218 -5.439 5.512 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.996 -2.732 4.596 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -9.163 -4.417 6.835 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.760 -2.875 6.255 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.041 -4.990 3.195 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -13.078 -5.791 4.185 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -11.276 -6.058 2.412 1.00 0.00 H new ATOM 538 N PHE A 36 -6.716 -1.641 6.471 1.00 0.00 N ATOM 539 CA PHE A 36 -5.837 -1.049 7.467 1.00 0.00 C ATOM 540 C PHE A 36 -6.293 0.327 7.869 1.00 0.00 C ATOM 541 O PHE A 36 -7.021 0.996 7.139 1.00 0.00 O ATOM 542 CB PHE A 36 -4.393 -0.976 6.944 1.00 0.00 C ATOM 543 CG PHE A 36 -4.291 -0.487 5.531 1.00 0.00 C ATOM 544 CD1 PHE A 36 -4.402 0.860 5.232 1.00 0.00 C ATOM 545 CD2 PHE A 36 -4.091 -1.382 4.502 1.00 0.00 C ATOM 546 CE1 PHE A 36 -4.314 1.300 3.932 1.00 0.00 C ATOM 547 CE2 PHE A 36 -4.004 -0.950 3.204 1.00 0.00 C ATOM 548 CZ PHE A 36 -4.115 0.394 2.916 1.00 0.00 C ATOM 0 H PHE A 36 -7.062 -0.991 5.765 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.874 -1.693 8.346 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -3.814 -0.317 7.591 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -3.941 -1.965 7.011 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.559 1.573 6.028 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.002 -2.436 4.721 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.401 2.353 3.709 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.849 -1.662 2.407 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.046 0.735 1.894 1.00 0.00 H new ATOM 584 N VAL A 38 -4.632 3.795 8.790 1.00 0.00 N ATOM 585 CA VAL A 38 -3.432 4.599 8.811 1.00 0.00 C ATOM 586 C VAL A 38 -3.748 5.994 9.312 1.00 0.00 C ATOM 587 O VAL A 38 -4.864 6.276 9.711 1.00 0.00 O ATOM 588 CB VAL A 38 -2.761 4.680 7.416 1.00 0.00 C ATOM 589 CG1 VAL A 38 -2.351 3.295 6.937 1.00 0.00 C ATOM 590 CG2 VAL A 38 -3.682 5.350 6.406 1.00 0.00 C ATOM 0 HA VAL A 38 -2.728 4.116 9.489 1.00 0.00 H new ATOM 0 HB VAL A 38 -1.863 5.290 7.508 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.882 3.373 5.956 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.644 2.860 7.644 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -3.233 2.658 6.868 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -3.187 5.394 5.436 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.604 4.776 6.317 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -3.915 6.361 6.741 1.00 0.00 H new ATOM 600 N LYS A 39 -2.783 6.874 9.263 1.00 0.00 N ATOM 601 CA LYS A 39 -2.966 8.218 9.759 1.00 0.00 C ATOM 602 C LYS A 39 -3.250 9.148 8.595 1.00 0.00 C ATOM 603 O LYS A 39 -2.883 8.843 7.458 1.00 0.00 O ATOM 604 CB LYS A 39 -1.714 8.658 10.533 1.00 0.00 C ATOM 605 CG LYS A 39 -1.821 10.022 11.210 1.00 0.00 C ATOM 606 CD LYS A 39 -0.710 10.218 12.239 1.00 0.00 C ATOM 607 CE LYS A 39 0.666 10.054 11.618 1.00 0.00 C ATOM 608 NZ LYS A 39 1.755 10.158 12.623 1.00 0.00 N ATOM 0 H LYS A 39 -1.856 6.685 8.883 1.00 0.00 H new ATOM 0 HA LYS A 39 -3.815 8.253 10.442 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.493 7.908 11.293 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -0.868 8.675 9.846 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -1.766 10.809 10.458 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.792 10.114 11.697 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -0.794 11.211 12.681 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -0.832 9.498 13.048 1.00 0.00 H new ATOM 0 HE2 LYS A 39 0.725 9.086 11.121 1.00 0.00 H new ATOM 0 HE3 LYS A 39 0.809 10.815 10.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 2.675 10.040 12.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 1.718 11.091 13.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.636 9.416 13.342 1.00 0.00 H new ATOM 622 N MET A 40 -3.923 10.278 8.869 1.00 0.00 N ATOM 623 CA MET A 40 -4.245 11.275 7.836 1.00 0.00 C ATOM 624 C MET A 40 -3.013 11.595 6.999 1.00 0.00 C ATOM 625 O MET A 40 -3.098 11.810 5.789 1.00 0.00 O ATOM 626 CB MET A 40 -4.795 12.552 8.483 1.00 0.00 C ATOM 627 CG MET A 40 -5.219 13.654 7.500 1.00 0.00 C ATOM 628 SD MET A 40 -6.726 13.262 6.560 1.00 0.00 S ATOM 629 CE MET A 40 -6.063 12.396 5.133 1.00 0.00 C ATOM 0 H MET A 40 -4.255 10.524 9.801 1.00 0.00 H new ATOM 0 HA MET A 40 -5.009 10.858 7.180 1.00 0.00 H new ATOM 0 HB2 MET A 40 -5.654 12.287 9.099 1.00 0.00 H new ATOM 0 HB3 MET A 40 -4.036 12.957 9.152 1.00 0.00 H new ATOM 0 HG2 MET A 40 -5.378 14.580 8.053 1.00 0.00 H new ATOM 0 HG3 MET A 40 -4.403 13.837 6.800 1.00 0.00 H new ATOM 0 HE1 MET A 40 -6.764 12.473 4.302 1.00 0.00 H new ATOM 0 HE2 MET A 40 -5.111 12.842 4.847 1.00 0.00 H new ATOM 0 HE3 MET A 40 -5.911 11.346 5.383 1.00 0.00 H new ATOM 639 N THR A 41 -1.856 11.612 7.633 1.00 0.00 N ATOM 640 CA THR A 41 -0.628 11.838 6.938 1.00 0.00 C ATOM 641 C THR A 41 0.406 10.827 7.423 1.00 0.00 C ATOM 642 O THR A 41 0.735 10.785 8.611 1.00 0.00 O ATOM 643 CB THR A 41 -0.113 13.272 7.202 1.00 0.00 C ATOM 644 OG1 THR A 41 0.152 13.439 8.607 1.00 0.00 O ATOM 645 CG2 THR A 41 -1.155 14.297 6.769 1.00 0.00 C ATOM 0 H THR A 41 -1.753 11.469 8.638 1.00 0.00 H new ATOM 0 HA THR A 41 -0.795 11.721 5.867 1.00 0.00 H new ATOM 0 HB THR A 41 0.802 13.425 6.629 1.00 0.00 H new ATOM 0 HG1 THR A 41 0.513 12.605 8.973 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.779 15.302 6.961 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.357 14.183 5.704 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.075 14.141 7.332 1.00 0.00 H new ATOM 653 N THR A 42 0.894 9.998 6.523 1.00 0.00 N ATOM 654 CA THR A 42 1.888 8.998 6.859 1.00 0.00 C ATOM 655 C THR A 42 2.386 8.324 5.586 1.00 0.00 C ATOM 656 O THR A 42 1.819 8.522 4.507 1.00 0.00 O ATOM 657 CB THR A 42 1.317 7.928 7.837 1.00 0.00 C ATOM 658 OG1 THR A 42 2.379 7.129 8.379 1.00 0.00 O ATOM 659 CG2 THR A 42 0.315 7.018 7.133 1.00 0.00 C ATOM 0 H THR A 42 0.615 9.998 5.542 1.00 0.00 H new ATOM 0 HA THR A 42 2.716 9.499 7.360 1.00 0.00 H new ATOM 0 HB THR A 42 0.808 8.456 8.643 1.00 0.00 H new ATOM 0 HG1 THR A 42 2.006 6.462 8.993 1.00 0.00 H new ATOM 0 HG21 THR A 42 -0.067 6.281 7.840 1.00 0.00 H new ATOM 0 HG22 THR A 42 -0.512 7.615 6.749 1.00 0.00 H new ATOM 0 HG23 THR A 42 0.807 6.506 6.306 1.00 0.00 H new ATOM 667 N HIS A 43 3.425 7.530 5.699 1.00 0.00 N ATOM 668 CA HIS A 43 3.962 6.818 4.561 1.00 0.00 C ATOM 669 C HIS A 43 3.258 5.480 4.397 1.00 0.00 C ATOM 670 O HIS A 43 3.221 4.662 5.317 1.00 0.00 O ATOM 671 CB HIS A 43 5.467 6.613 4.708 1.00 0.00 C ATOM 672 CG HIS A 43 6.254 7.885 4.669 1.00 0.00 C ATOM 673 ND1 HIS A 43 6.438 8.779 3.674 1.00 0.00 N flip ATOM 674 CD2 HIS A 43 6.973 8.357 5.739 1.00 0.00 C flip ATOM 675 CE1 HIS A 43 7.260 9.762 4.155 1.00 0.00 C flip ATOM 676 NE2 HIS A 43 7.568 9.483 5.405 1.00 0.00 N flip ATOM 0 H HIS A 43 3.919 7.359 6.575 1.00 0.00 H new ATOM 0 HA HIS A 43 3.787 7.418 3.668 1.00 0.00 H new ATOM 0 HB2 HIS A 43 5.665 6.102 5.651 1.00 0.00 H new ATOM 0 HB3 HIS A 43 5.815 5.956 3.911 1.00 0.00 H new ATOM 0 HD1 HIS A 43 6.038 8.731 2.737 1.00 0.00 H new ATOM 0 HD2 HIS A 43 7.040 7.879 6.705 1.00 0.00 H new ATOM 0 HE1 HIS A 43 7.600 10.624 3.601 1.00 0.00 H new ATOM 685 N LEU A 44 2.701 5.253 3.215 1.00 0.00 N ATOM 686 CA LEU A 44 1.951 4.021 2.914 1.00 0.00 C ATOM 687 C LEU A 44 2.810 2.750 3.026 1.00 0.00 C ATOM 688 O LEU A 44 2.297 1.628 2.967 1.00 0.00 O ATOM 689 CB LEU A 44 1.305 4.109 1.536 1.00 0.00 C ATOM 690 CG LEU A 44 0.289 5.242 1.348 1.00 0.00 C ATOM 691 CD1 LEU A 44 -0.402 5.115 0.010 1.00 0.00 C ATOM 692 CD2 LEU A 44 -0.732 5.259 2.479 1.00 0.00 C ATOM 0 H LEU A 44 2.751 5.908 2.435 1.00 0.00 H new ATOM 0 HA LEU A 44 1.172 3.939 3.672 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.093 4.226 0.792 1.00 0.00 H new ATOM 0 HB3 LEU A 44 0.808 3.162 1.327 1.00 0.00 H new ATOM 0 HG LEU A 44 0.830 6.188 1.372 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -1.120 5.927 -0.107 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.338 5.167 -0.788 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.924 4.159 -0.041 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.439 6.073 2.319 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.269 4.310 2.499 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -0.219 5.406 3.430 1.00 0.00 H new ATOM 704 N LYS A 45 4.108 2.915 3.177 1.00 0.00 N ATOM 705 CA LYS A 45 5.011 1.788 3.323 1.00 0.00 C ATOM 706 C LYS A 45 4.597 0.927 4.541 1.00 0.00 C ATOM 707 O LYS A 45 4.819 -0.280 4.573 1.00 0.00 O ATOM 708 CB LYS A 45 6.451 2.303 3.453 1.00 0.00 C ATOM 709 CG LYS A 45 7.531 1.244 3.264 1.00 0.00 C ATOM 710 CD LYS A 45 7.866 0.518 4.553 1.00 0.00 C ATOM 711 CE LYS A 45 8.406 1.473 5.606 1.00 0.00 C ATOM 712 NZ LYS A 45 8.872 0.751 6.815 1.00 0.00 N ATOM 0 H LYS A 45 4.566 3.826 3.202 1.00 0.00 H new ATOM 0 HA LYS A 45 4.955 1.151 2.440 1.00 0.00 H new ATOM 0 HB2 LYS A 45 6.606 3.094 2.719 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.573 2.753 4.438 1.00 0.00 H new ATOM 0 HG2 LYS A 45 7.199 0.521 2.519 1.00 0.00 H new ATOM 0 HG3 LYS A 45 8.432 1.715 2.872 1.00 0.00 H new ATOM 0 HD2 LYS A 45 6.974 0.021 4.934 1.00 0.00 H new ATOM 0 HD3 LYS A 45 8.603 -0.259 4.353 1.00 0.00 H new ATOM 0 HE2 LYS A 45 9.230 2.049 5.186 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.629 2.185 5.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 9.537 1.351 7.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 8.057 0.523 7.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 9.349 -0.129 6.532 1.00 0.00 H new ATOM 726 N LYS A 46 3.953 1.564 5.524 1.00 0.00 N ATOM 727 CA LYS A 46 3.451 0.885 6.711 1.00 0.00 C ATOM 728 C LYS A 46 2.419 -0.185 6.339 1.00 0.00 C ATOM 729 O LYS A 46 2.360 -1.270 6.941 1.00 0.00 O ATOM 730 CB LYS A 46 2.827 1.927 7.652 1.00 0.00 C ATOM 731 CG LYS A 46 2.019 1.348 8.796 1.00 0.00 C ATOM 732 CD LYS A 46 0.535 1.219 8.446 1.00 0.00 C ATOM 733 CE LYS A 46 -0.311 0.921 9.682 1.00 0.00 C ATOM 734 NZ LYS A 46 0.109 -0.327 10.375 1.00 0.00 N ATOM 0 H LYS A 46 3.767 2.567 5.514 1.00 0.00 H new ATOM 0 HA LYS A 46 4.278 0.383 7.212 1.00 0.00 H new ATOM 0 HB2 LYS A 46 3.624 2.546 8.065 1.00 0.00 H new ATOM 0 HB3 LYS A 46 2.183 2.584 7.067 1.00 0.00 H new ATOM 0 HG2 LYS A 46 2.415 0.367 9.059 1.00 0.00 H new ATOM 0 HG3 LYS A 46 2.130 1.983 9.675 1.00 0.00 H new ATOM 0 HD2 LYS A 46 0.189 2.142 7.981 1.00 0.00 H new ATOM 0 HD3 LYS A 46 0.401 0.424 7.713 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -0.242 1.759 10.376 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.358 0.835 9.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -0.548 -0.529 11.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 0.099 -1.119 9.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 1.070 -0.207 10.754 1.00 0.00 H new ATOM 748 N LEU A 47 1.627 0.106 5.328 1.00 0.00 N ATOM 749 CA LEU A 47 0.586 -0.810 4.907 1.00 0.00 C ATOM 750 C LEU A 47 1.204 -1.912 4.075 1.00 0.00 C ATOM 751 O LEU A 47 0.722 -3.038 4.066 1.00 0.00 O ATOM 752 CB LEU A 47 -0.538 -0.083 4.146 1.00 0.00 C ATOM 753 CG LEU A 47 -0.260 0.296 2.693 1.00 0.00 C ATOM 754 CD1 LEU A 47 -0.651 -0.829 1.747 1.00 0.00 C ATOM 755 CD2 LEU A 47 -0.988 1.566 2.338 1.00 0.00 C ATOM 0 H LEU A 47 1.683 0.967 4.784 1.00 0.00 H new ATOM 0 HA LEU A 47 0.121 -1.250 5.789 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.425 -0.716 4.167 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.783 0.828 4.693 1.00 0.00 H new ATOM 0 HG LEU A 47 0.811 0.464 2.584 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.442 -0.530 0.720 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.077 -1.724 1.989 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.715 -1.041 1.853 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.782 1.826 1.300 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -2.060 1.420 2.469 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -0.650 2.373 2.988 1.00 0.00 H new ATOM 767 N LYS A 48 2.293 -1.582 3.371 1.00 0.00 N ATOM 768 CA LYS A 48 3.030 -2.586 2.604 1.00 0.00 C ATOM 769 C LYS A 48 3.541 -3.673 3.525 1.00 0.00 C ATOM 770 O LYS A 48 3.460 -4.861 3.213 1.00 0.00 O ATOM 771 CB LYS A 48 4.214 -1.975 1.860 1.00 0.00 C ATOM 772 CG LYS A 48 3.929 -1.561 0.430 1.00 0.00 C ATOM 773 CD LYS A 48 3.176 -0.248 0.348 1.00 0.00 C ATOM 774 CE LYS A 48 3.199 0.294 -1.070 1.00 0.00 C ATOM 775 NZ LYS A 48 4.522 0.069 -1.726 1.00 0.00 N ATOM 0 H LYS A 48 2.678 -0.639 3.318 1.00 0.00 H new ATOM 0 HA LYS A 48 2.339 -3.004 1.872 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.559 -1.102 2.413 1.00 0.00 H new ATOM 0 HB3 LYS A 48 5.033 -2.695 1.857 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.869 -1.472 -0.114 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.348 -2.341 -0.062 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.145 -0.393 0.671 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.624 0.477 1.028 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.416 -0.187 -1.656 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.977 1.361 -1.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 4.747 0.878 -2.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 5.258 -0.029 -0.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 4.483 -0.799 -2.298 1.00 0.00 H new ATOM 789 N GLU A 49 4.068 -3.266 4.675 1.00 0.00 N ATOM 790 CA GLU A 49 4.578 -4.209 5.652 1.00 0.00 C ATOM 791 C GLU A 49 3.467 -5.089 6.143 1.00 0.00 C ATOM 792 O GLU A 49 3.559 -6.306 6.095 1.00 0.00 O ATOM 793 CB GLU A 49 5.211 -3.480 6.827 1.00 0.00 C ATOM 794 CG GLU A 49 6.376 -2.613 6.427 1.00 0.00 C ATOM 795 CD GLU A 49 7.068 -1.981 7.610 1.00 0.00 C ATOM 796 OE1 GLU A 49 7.735 -2.708 8.376 1.00 0.00 O ATOM 797 OE2 GLU A 49 6.948 -0.753 7.787 1.00 0.00 O ATOM 0 H GLU A 49 4.151 -2.287 4.949 1.00 0.00 H new ATOM 0 HA GLU A 49 5.341 -4.821 5.171 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.456 -2.862 7.313 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.546 -4.211 7.563 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.095 -3.213 5.869 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.026 -1.829 5.755 1.00 0.00 H new ATOM 804 N SER A 50 2.390 -4.469 6.587 1.00 0.00 N ATOM 805 CA SER A 50 1.230 -5.196 7.080 1.00 0.00 C ATOM 806 C SER A 50 0.675 -6.140 5.994 1.00 0.00 C ATOM 807 O SER A 50 0.133 -7.197 6.289 1.00 0.00 O ATOM 808 CB SER A 50 0.153 -4.207 7.549 1.00 0.00 C ATOM 809 OG SER A 50 -0.880 -4.862 8.275 1.00 0.00 O ATOM 0 H SER A 50 2.292 -3.454 6.617 1.00 0.00 H new ATOM 0 HA SER A 50 1.534 -5.808 7.929 1.00 0.00 H new ATOM 0 HB2 SER A 50 0.610 -3.441 8.176 1.00 0.00 H new ATOM 0 HB3 SER A 50 -0.275 -3.698 6.685 1.00 0.00 H new ATOM 0 HG SER A 50 -1.548 -4.204 8.560 1.00 0.00 H new ATOM 815 N TYR A 51 0.854 -5.760 4.736 1.00 0.00 N ATOM 816 CA TYR A 51 0.379 -6.569 3.616 1.00 0.00 C ATOM 817 C TYR A 51 1.294 -7.782 3.439 1.00 0.00 C ATOM 818 O TYR A 51 0.841 -8.925 3.399 1.00 0.00 O ATOM 819 CB TYR A 51 0.334 -5.737 2.320 1.00 0.00 C ATOM 820 CG TYR A 51 -0.489 -6.350 1.187 1.00 0.00 C ATOM 821 CD1 TYR A 51 -0.174 -7.593 0.651 1.00 0.00 C ATOM 822 CD2 TYR A 51 -1.569 -5.671 0.647 1.00 0.00 C ATOM 823 CE1 TYR A 51 -0.915 -8.139 -0.385 1.00 0.00 C ATOM 824 CE2 TYR A 51 -2.311 -6.210 -0.394 1.00 0.00 C ATOM 825 CZ TYR A 51 -1.979 -7.438 -0.902 1.00 0.00 C ATOM 826 OH TYR A 51 -2.711 -7.965 -1.943 1.00 0.00 O ATOM 0 H TYR A 51 1.324 -4.897 4.463 1.00 0.00 H new ATOM 0 HA TYR A 51 -0.634 -6.910 3.832 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -0.072 -4.752 2.552 1.00 0.00 H new ATOM 0 HB3 TYR A 51 1.354 -5.586 1.967 1.00 0.00 H new ATOM 0 HD1 TYR A 51 0.665 -8.144 1.050 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -1.839 -4.703 1.044 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -0.658 -9.109 -0.784 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -3.148 -5.663 -0.803 1.00 0.00 H new ATOM 0 HH TYR A 51 -2.710 -8.943 -1.881 1.00 0.00 H new ATOM 836 N CYS A 52 2.585 -7.522 3.341 1.00 0.00 N ATOM 837 CA CYS A 52 3.582 -8.571 3.167 1.00 0.00 C ATOM 838 C CYS A 52 3.584 -9.521 4.363 1.00 0.00 C ATOM 839 O CYS A 52 3.739 -10.727 4.218 1.00 0.00 O ATOM 840 CB CYS A 52 4.971 -7.943 2.963 1.00 0.00 C ATOM 841 SG CYS A 52 6.304 -9.130 2.685 1.00 0.00 S ATOM 0 H CYS A 52 2.975 -6.580 3.379 1.00 0.00 H new ATOM 0 HA CYS A 52 3.328 -9.153 2.281 1.00 0.00 H new ATOM 0 HB2 CYS A 52 4.926 -7.263 2.112 1.00 0.00 H new ATOM 0 HB3 CYS A 52 5.215 -7.342 3.839 1.00 0.00 H new ATOM 0 HG CYS A 52 6.025 -9.860 1.646 1.00 0.00 H new ATOM 847 N GLN A 53 3.390 -8.971 5.543 1.00 0.00 N ATOM 848 CA GLN A 53 3.372 -9.747 6.775 1.00 0.00 C ATOM 849 C GLN A 53 2.097 -10.574 6.903 1.00 0.00 C ATOM 850 O GLN A 53 2.098 -11.650 7.498 1.00 0.00 O ATOM 851 CB GLN A 53 3.535 -8.822 7.974 1.00 0.00 C ATOM 852 CG GLN A 53 4.919 -8.207 8.065 1.00 0.00 C ATOM 853 CD GLN A 53 5.937 -9.169 8.643 1.00 0.00 C ATOM 854 OE1 GLN A 53 6.562 -9.944 7.921 1.00 0.00 O ATOM 855 NE2 GLN A 53 6.109 -9.125 9.945 1.00 0.00 N ATOM 0 H GLN A 53 3.240 -7.972 5.680 1.00 0.00 H new ATOM 0 HA GLN A 53 4.209 -10.445 6.746 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.793 -8.026 7.915 1.00 0.00 H new ATOM 0 HB3 GLN A 53 3.331 -9.381 8.887 1.00 0.00 H new ATOM 0 HG2 GLN A 53 5.241 -7.893 7.072 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.876 -7.311 8.684 1.00 0.00 H new ATOM 0 HE21 GLN A 53 5.570 -8.467 10.509 1.00 0.00 H new ATOM 0 HE22 GLN A 53 6.781 -9.749 10.392 1.00 0.00 H new ATOM 864 N ARG A 54 1.006 -10.072 6.358 1.00 0.00 N ATOM 865 CA ARG A 54 -0.273 -10.758 6.448 1.00 0.00 C ATOM 866 C ARG A 54 -0.442 -11.790 5.338 1.00 0.00 C ATOM 867 O ARG A 54 -0.795 -12.942 5.596 1.00 0.00 O ATOM 868 CB ARG A 54 -1.417 -9.747 6.397 1.00 0.00 C ATOM 869 CG ARG A 54 -2.803 -10.370 6.379 1.00 0.00 C ATOM 870 CD ARG A 54 -3.025 -11.269 7.580 1.00 0.00 C ATOM 871 NE ARG A 54 -4.289 -11.987 7.490 1.00 0.00 N ATOM 872 CZ ARG A 54 -4.413 -13.253 7.078 1.00 0.00 C ATOM 873 NH1 ARG A 54 -3.345 -13.935 6.664 1.00 0.00 N ATOM 874 NH2 ARG A 54 -5.608 -13.824 7.060 1.00 0.00 N ATOM 0 H ARG A 54 0.977 -9.190 5.847 1.00 0.00 H new ATOM 0 HA ARG A 54 -0.296 -11.287 7.401 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -1.340 -9.085 7.260 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -1.299 -9.127 5.508 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -3.557 -9.583 6.369 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -2.932 -10.947 5.463 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -2.205 -11.984 7.656 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -3.011 -10.670 8.490 1.00 0.00 H new ATOM 0 HE ARG A 54 -5.138 -11.490 7.760 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -2.427 -13.491 6.660 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -3.446 -14.900 6.351 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -6.429 -13.298 7.360 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -5.707 -14.790 6.746 1.00 0.00 H new ATOM 888 N GLN A 55 -0.195 -11.381 4.108 1.00 0.00 N ATOM 889 CA GLN A 55 -0.386 -12.257 2.963 1.00 0.00 C ATOM 890 C GLN A 55 0.843 -13.112 2.684 1.00 0.00 C ATOM 891 O GLN A 55 0.773 -14.087 1.940 1.00 0.00 O ATOM 892 CB GLN A 55 -0.763 -11.447 1.714 1.00 0.00 C ATOM 893 CG GLN A 55 -2.244 -11.075 1.622 1.00 0.00 C ATOM 894 CD GLN A 55 -2.696 -10.042 2.647 1.00 0.00 C ATOM 895 OE1 GLN A 55 -3.829 -10.072 3.104 1.00 0.00 O ATOM 896 NE2 GLN A 55 -1.829 -9.109 2.994 1.00 0.00 N ATOM 0 H GLN A 55 0.139 -10.446 3.874 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.207 -12.930 3.211 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -0.170 -10.533 1.697 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -0.490 -12.021 0.828 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -2.449 -10.692 0.622 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -2.842 -11.978 1.746 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -0.890 -9.111 2.595 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -2.098 -8.386 3.661 1.00 0.00 H new ATOM 905 N GLY A 56 1.968 -12.748 3.284 1.00 0.00 N ATOM 906 CA GLY A 56 3.204 -13.506 3.093 1.00 0.00 C ATOM 907 C GLY A 56 3.710 -13.469 1.660 1.00 0.00 C ATOM 908 O GLY A 56 4.355 -14.406 1.193 1.00 0.00 O ATOM 0 H GLY A 56 2.054 -11.941 3.902 1.00 0.00 H new ATOM 0 HA2 GLY A 56 3.974 -13.108 3.754 1.00 0.00 H new ATOM 0 HA3 GLY A 56 3.037 -14.542 3.386 1.00 0.00 H new ATOM 912 N VAL A 57 3.425 -12.389 0.963 1.00 0.00 N ATOM 913 CA VAL A 57 3.836 -12.240 -0.425 1.00 0.00 C ATOM 914 C VAL A 57 4.800 -11.062 -0.577 1.00 0.00 C ATOM 915 O VAL A 57 4.801 -10.151 0.253 1.00 0.00 O ATOM 916 CB VAL A 57 2.611 -12.051 -1.364 1.00 0.00 C ATOM 917 CG1 VAL A 57 1.813 -13.343 -1.468 1.00 0.00 C ATOM 918 CG2 VAL A 57 1.719 -10.921 -0.868 1.00 0.00 C ATOM 0 H VAL A 57 2.906 -11.593 1.335 1.00 0.00 H new ATOM 0 HA VAL A 57 4.347 -13.157 -0.716 1.00 0.00 H new ATOM 0 HB VAL A 57 2.982 -11.788 -2.355 1.00 0.00 H new ATOM 0 HG11 VAL A 57 0.960 -13.191 -2.129 1.00 0.00 H new ATOM 0 HG12 VAL A 57 2.448 -14.132 -1.871 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.458 -13.632 -0.479 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.869 -10.807 -1.540 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.360 -11.154 0.135 1.00 0.00 H new ATOM 0 HG23 VAL A 57 2.289 -9.992 -0.843 1.00 0.00 H new ATOM 928 N PRO A 58 5.646 -11.076 -1.624 1.00 0.00 N ATOM 929 CA PRO A 58 6.613 -10.001 -1.873 1.00 0.00 C ATOM 930 C PRO A 58 5.934 -8.701 -2.304 1.00 0.00 C ATOM 931 O PRO A 58 5.318 -8.626 -3.355 1.00 0.00 O ATOM 932 CB PRO A 58 7.482 -10.554 -3.007 1.00 0.00 C ATOM 933 CG PRO A 58 6.615 -11.547 -3.701 1.00 0.00 C ATOM 934 CD PRO A 58 5.733 -12.142 -2.641 1.00 0.00 C ATOM 0 HA PRO A 58 7.177 -9.745 -0.976 1.00 0.00 H new ATOM 0 HB2 PRO A 58 7.798 -9.762 -3.686 1.00 0.00 H new ATOM 0 HB3 PRO A 58 8.387 -11.022 -2.620 1.00 0.00 H new ATOM 0 HG2 PRO A 58 6.021 -11.069 -4.479 1.00 0.00 H new ATOM 0 HG3 PRO A 58 7.215 -12.317 -4.186 1.00 0.00 H new ATOM 0 HD2 PRO A 58 4.750 -12.401 -3.036 1.00 0.00 H new ATOM 0 HD3 PRO A 58 6.162 -13.055 -2.229 1.00 0.00 H new ATOM 942 N MET A 59 6.059 -7.674 -1.482 1.00 0.00 N ATOM 943 CA MET A 59 5.441 -6.379 -1.746 1.00 0.00 C ATOM 944 C MET A 59 6.227 -5.563 -2.749 1.00 0.00 C ATOM 945 O MET A 59 5.789 -4.504 -3.183 1.00 0.00 O ATOM 946 CB MET A 59 5.249 -5.603 -0.446 1.00 0.00 C ATOM 947 CG MET A 59 3.810 -5.579 0.066 1.00 0.00 C ATOM 948 SD MET A 59 3.059 -7.218 0.221 1.00 0.00 S ATOM 949 CE MET A 59 2.420 -7.499 -1.430 1.00 0.00 C ATOM 0 H MET A 59 6.591 -7.710 -0.612 1.00 0.00 H new ATOM 0 HA MET A 59 4.463 -6.571 -2.189 1.00 0.00 H new ATOM 0 HB2 MET A 59 5.888 -6.040 0.322 1.00 0.00 H new ATOM 0 HB3 MET A 59 5.586 -4.577 -0.596 1.00 0.00 H new ATOM 0 HG2 MET A 59 3.789 -5.087 1.038 1.00 0.00 H new ATOM 0 HG3 MET A 59 3.204 -4.975 -0.610 1.00 0.00 H new ATOM 0 HE1 MET A 59 1.602 -8.217 -1.386 1.00 0.00 H new ATOM 0 HE2 MET A 59 2.056 -6.559 -1.844 1.00 0.00 H new ATOM 0 HE3 MET A 59 3.214 -7.892 -2.065 1.00 0.00 H new ATOM 959 N ASN A 60 7.400 -6.039 -3.101 1.00 0.00 N ATOM 960 CA ASN A 60 8.258 -5.329 -4.037 1.00 0.00 C ATOM 961 C ASN A 60 7.898 -5.661 -5.479 1.00 0.00 C ATOM 962 O ASN A 60 7.831 -4.775 -6.326 1.00 0.00 O ATOM 963 CB ASN A 60 9.726 -5.670 -3.789 1.00 0.00 C ATOM 964 CG ASN A 60 10.167 -5.453 -2.360 1.00 0.00 C ATOM 965 OD1 ASN A 60 9.511 -4.561 -1.663 1.00 0.00 O flip ATOM 966 ND2 ASN A 60 11.099 -6.101 -1.887 1.00 0.00 N flip ATOM 0 H ASN A 60 7.787 -6.917 -2.755 1.00 0.00 H new ATOM 0 HA ASN A 60 8.103 -4.262 -3.875 1.00 0.00 H new ATOM 0 HB2 ASN A 60 9.898 -6.712 -4.059 1.00 0.00 H new ATOM 0 HB3 ASN A 60 10.347 -5.063 -4.448 1.00 0.00 H new ATOM 0 HD21 ASN A 60 11.586 -6.788 -2.462 1.00 0.00 H new ATOM 0 HD22 ASN A 60 11.385 -5.952 -0.919 1.00 0.00 H new ATOM 973 N SER A 61 7.680 -6.957 -5.751 1.00 0.00 N ATOM 974 CA SER A 61 7.358 -7.462 -7.098 1.00 0.00 C ATOM 975 C SER A 61 6.164 -6.735 -7.740 1.00 0.00 C ATOM 976 O SER A 61 6.065 -6.614 -8.975 1.00 0.00 O ATOM 977 CB SER A 61 7.081 -8.959 -7.017 1.00 0.00 C ATOM 978 OG SER A 61 8.131 -9.625 -6.328 1.00 0.00 O ATOM 0 H SER A 61 7.722 -7.688 -5.041 1.00 0.00 H new ATOM 0 HA SER A 61 8.219 -7.268 -7.738 1.00 0.00 H new ATOM 0 HB2 SER A 61 6.135 -9.132 -6.504 1.00 0.00 H new ATOM 0 HB3 SER A 61 6.979 -9.370 -8.021 1.00 0.00 H new ATOM 0 HG SER A 61 7.936 -10.584 -6.284 1.00 0.00 H new ATOM 984 N LEU A 62 5.271 -6.257 -6.925 1.00 0.00 N ATOM 985 CA LEU A 62 4.124 -5.542 -7.410 1.00 0.00 C ATOM 986 C LEU A 62 4.127 -4.120 -6.876 1.00 0.00 C ATOM 987 O LEU A 62 4.854 -3.799 -5.942 1.00 0.00 O ATOM 988 CB LEU A 62 2.792 -6.276 -7.075 1.00 0.00 C ATOM 989 CG LEU A 62 2.655 -6.986 -5.710 1.00 0.00 C ATOM 990 CD1 LEU A 62 3.406 -8.303 -5.697 1.00 0.00 C ATOM 991 CD2 LEU A 62 3.104 -6.090 -4.566 1.00 0.00 C ATOM 0 H LEU A 62 5.315 -6.350 -5.910 1.00 0.00 H new ATOM 0 HA LEU A 62 4.190 -5.502 -8.497 1.00 0.00 H new ATOM 0 HB2 LEU A 62 1.986 -5.546 -7.150 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.621 -7.020 -7.853 1.00 0.00 H new ATOM 0 HG LEU A 62 1.597 -7.203 -5.562 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.290 -8.778 -4.723 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.005 -8.958 -6.470 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.463 -8.121 -5.888 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.993 -6.623 -3.622 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.149 -5.815 -4.708 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.491 -5.189 -4.548 1.00 0.00 H new ATOM 1003 N ARG A 63 3.330 -3.263 -7.461 1.00 0.00 N ATOM 1004 CA ARG A 63 3.271 -1.893 -7.012 1.00 0.00 C ATOM 1005 C ARG A 63 1.868 -1.514 -6.626 1.00 0.00 C ATOM 1006 O ARG A 63 0.901 -2.129 -7.069 1.00 0.00 O ATOM 1007 CB ARG A 63 3.820 -0.909 -8.055 1.00 0.00 C ATOM 1008 CG ARG A 63 3.054 -0.855 -9.372 1.00 0.00 C ATOM 1009 CD ARG A 63 3.518 -1.913 -10.341 1.00 0.00 C ATOM 1010 NE ARG A 63 3.079 -1.624 -11.709 1.00 0.00 N ATOM 1011 CZ ARG A 63 3.885 -1.154 -12.673 1.00 0.00 C ATOM 1012 NH1 ARG A 63 5.154 -0.854 -12.402 1.00 0.00 N ATOM 1013 NH2 ARG A 63 3.414 -0.965 -13.894 1.00 0.00 N ATOM 0 H ARG A 63 2.716 -3.486 -8.244 1.00 0.00 H new ATOM 0 HA ARG A 63 3.912 -1.825 -6.133 1.00 0.00 H new ATOM 0 HB2 ARG A 63 3.828 0.090 -7.618 1.00 0.00 H new ATOM 0 HB3 ARG A 63 4.856 -1.172 -8.268 1.00 0.00 H new ATOM 0 HG2 ARG A 63 1.989 -0.984 -9.177 1.00 0.00 H new ATOM 0 HG3 ARG A 63 3.179 0.129 -9.823 1.00 0.00 H new ATOM 0 HD2 ARG A 63 4.606 -1.979 -10.314 1.00 0.00 H new ATOM 0 HD3 ARG A 63 3.132 -2.884 -10.032 1.00 0.00 H new ATOM 0 HE ARG A 63 2.100 -1.790 -11.943 1.00 0.00 H new ATOM 0 HH11 ARG A 63 5.518 -0.981 -11.458 1.00 0.00 H new ATOM 0 HH12 ARG A 63 5.762 -0.497 -13.139 1.00 0.00 H new ATOM 0 HH21 ARG A 63 2.438 -1.177 -14.103 1.00 0.00 H new ATOM 0 HH22 ARG A 63 4.026 -0.608 -14.627 1.00 0.00 H new ATOM 1027 N PHE A 64 1.755 -0.492 -5.817 1.00 0.00 N ATOM 1028 CA PHE A 64 0.477 -0.035 -5.332 1.00 0.00 C ATOM 1029 C PHE A 64 0.107 1.244 -6.052 1.00 0.00 C ATOM 1030 O PHE A 64 0.786 2.264 -5.912 1.00 0.00 O ATOM 1031 CB PHE A 64 0.531 0.198 -3.810 1.00 0.00 C ATOM 1032 CG PHE A 64 0.685 -1.065 -2.987 1.00 0.00 C ATOM 1033 CD1 PHE A 64 1.752 -1.931 -3.194 1.00 0.00 C ATOM 1034 CD2 PHE A 64 -0.231 -1.372 -1.994 1.00 0.00 C ATOM 1035 CE1 PHE A 64 1.896 -3.075 -2.435 1.00 0.00 C ATOM 1036 CE2 PHE A 64 -0.091 -2.518 -1.232 1.00 0.00 C ATOM 1037 CZ PHE A 64 0.973 -3.370 -1.454 1.00 0.00 C ATOM 0 H PHE A 64 2.549 0.049 -5.475 1.00 0.00 H new ATOM 0 HA PHE A 64 -0.280 -0.794 -5.528 1.00 0.00 H new ATOM 0 HB2 PHE A 64 1.363 0.866 -3.587 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -0.381 0.709 -3.501 1.00 0.00 H new ATOM 0 HD1 PHE A 64 2.479 -1.706 -3.960 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -1.064 -0.709 -1.813 1.00 0.00 H new ATOM 0 HE1 PHE A 64 2.730 -3.738 -2.609 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -0.814 -2.747 -0.463 1.00 0.00 H new ATOM 0 HZ PHE A 64 1.082 -4.266 -0.860 1.00 0.00 H new ATOM 1047 N LEU A 65 -0.937 1.191 -6.846 1.00 0.00 N ATOM 1048 CA LEU A 65 -1.367 2.338 -7.613 1.00 0.00 C ATOM 1049 C LEU A 65 -2.790 2.708 -7.258 1.00 0.00 C ATOM 1050 O LEU A 65 -3.669 1.853 -7.145 1.00 0.00 O ATOM 1051 CB LEU A 65 -1.267 2.058 -9.115 1.00 0.00 C ATOM 1052 CG LEU A 65 0.069 1.489 -9.618 1.00 0.00 C ATOM 1053 CD1 LEU A 65 0.010 1.230 -11.115 1.00 0.00 C ATOM 1054 CD2 LEU A 65 1.212 2.432 -9.296 1.00 0.00 C ATOM 0 H LEU A 65 -1.509 0.357 -6.979 1.00 0.00 H new ATOM 0 HA LEU A 65 -0.709 3.171 -7.368 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -2.059 1.360 -9.385 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -1.465 2.987 -9.649 1.00 0.00 H new ATOM 0 HG LEU A 65 0.247 0.543 -9.106 1.00 0.00 H new ATOM 0 HD11 LEU A 65 0.965 0.827 -11.453 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -0.782 0.513 -11.329 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -0.195 2.164 -11.638 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.147 2.008 -9.662 1.00 0.00 H new ATOM 0 HD22 LEU A 65 1.037 3.394 -9.778 1.00 0.00 H new ATOM 0 HD23 LEU A 65 1.275 2.573 -8.217 1.00 0.00 H new ATOM 1066 N PHE A 66 -3.019 3.977 -7.085 1.00 0.00 N ATOM 1067 CA PHE A 66 -4.329 4.484 -6.744 1.00 0.00 C ATOM 1068 C PHE A 66 -4.871 5.328 -7.861 1.00 0.00 C ATOM 1069 O PHE A 66 -4.405 6.427 -8.075 1.00 0.00 O ATOM 1070 CB PHE A 66 -4.271 5.312 -5.466 1.00 0.00 C ATOM 1071 CG PHE A 66 -5.534 6.072 -5.179 1.00 0.00 C ATOM 1072 CD1 PHE A 66 -6.772 5.449 -5.246 1.00 0.00 C ATOM 1073 CD2 PHE A 66 -5.481 7.411 -4.851 1.00 0.00 C ATOM 1074 CE1 PHE A 66 -7.929 6.150 -4.990 1.00 0.00 C ATOM 1075 CE2 PHE A 66 -6.635 8.120 -4.592 1.00 0.00 C ATOM 1076 CZ PHE A 66 -7.863 7.489 -4.662 1.00 0.00 C ATOM 0 H PHE A 66 -2.303 4.698 -7.175 1.00 0.00 H new ATOM 0 HA PHE A 66 -4.988 3.631 -6.584 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -4.056 4.652 -4.626 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -3.442 6.016 -5.538 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -6.829 4.401 -5.502 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -4.525 7.910 -4.796 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -8.886 5.653 -5.046 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -6.579 9.167 -4.335 1.00 0.00 H new ATOM 0 HZ PHE A 66 -8.768 8.042 -4.461 1.00 0.00 H new ATOM 1086 N GLU A 67 -5.844 4.799 -8.591 1.00 0.00 N ATOM 1087 CA GLU A 67 -6.507 5.517 -9.698 1.00 0.00 C ATOM 1088 C GLU A 67 -5.489 6.193 -10.657 1.00 0.00 C ATOM 1089 O GLU A 67 -5.779 7.221 -11.277 1.00 0.00 O ATOM 1090 CB GLU A 67 -7.520 6.554 -9.143 1.00 0.00 C ATOM 1091 CG GLU A 67 -6.893 7.806 -8.526 1.00 0.00 C ATOM 1092 CD GLU A 67 -7.878 8.939 -8.354 1.00 0.00 C ATOM 1093 OE1 GLU A 67 -8.298 9.523 -9.371 1.00 0.00 O ATOM 1094 OE2 GLU A 67 -8.226 9.270 -7.205 1.00 0.00 O ATOM 0 H GLU A 67 -6.205 3.857 -8.440 1.00 0.00 H new ATOM 0 HA GLU A 67 -7.049 4.776 -10.286 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -8.184 6.860 -9.952 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -8.139 6.067 -8.389 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -6.468 7.551 -7.555 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -6.069 8.141 -9.157 1.00 0.00 H new ATOM 1101 N GLY A 68 -4.310 5.592 -10.798 1.00 0.00 N ATOM 1102 CA GLY A 68 -3.280 6.168 -11.648 1.00 0.00 C ATOM 1103 C GLY A 68 -2.157 6.816 -10.846 1.00 0.00 C ATOM 1104 O GLY A 68 -1.231 7.400 -11.405 1.00 0.00 O ATOM 0 H GLY A 68 -4.049 4.719 -10.340 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -2.863 5.389 -12.287 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -3.730 6.913 -12.305 1.00 0.00 H new ATOM 1108 N GLN A 69 -2.233 6.713 -9.534 1.00 0.00 N ATOM 1109 CA GLN A 69 -1.231 7.269 -8.648 1.00 0.00 C ATOM 1110 C GLN A 69 -0.218 6.234 -8.308 1.00 0.00 C ATOM 1111 O GLN A 69 -0.560 5.164 -7.834 1.00 0.00 O ATOM 1112 CB GLN A 69 -1.876 7.770 -7.366 1.00 0.00 C ATOM 1113 CG GLN A 69 -2.527 9.114 -7.497 1.00 0.00 C ATOM 1114 CD GLN A 69 -1.515 10.234 -7.441 1.00 0.00 C ATOM 1115 OE1 GLN A 69 -1.262 10.808 -6.380 1.00 0.00 O ATOM 1116 NE2 GLN A 69 -0.879 10.508 -8.553 1.00 0.00 N ATOM 0 H GLN A 69 -2.996 6.239 -9.051 1.00 0.00 H new ATOM 0 HA GLN A 69 -0.748 8.102 -9.159 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -2.623 7.046 -7.040 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -1.117 7.819 -6.585 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -3.073 9.164 -8.439 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -3.258 9.244 -6.699 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -1.116 10.012 -9.412 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -0.146 11.218 -8.560 1.00 0.00 H new ATOM 1125 N ARG A 70 1.022 6.518 -8.569 1.00 0.00 N ATOM 1126 CA ARG A 70 2.078 5.614 -8.231 1.00 0.00 C ATOM 1127 C ARG A 70 2.517 5.817 -6.780 1.00 0.00 C ATOM 1128 O ARG A 70 2.917 6.913 -6.371 1.00 0.00 O ATOM 1129 CB ARG A 70 3.260 5.775 -9.219 1.00 0.00 C ATOM 1130 CG ARG A 70 4.153 7.005 -9.007 1.00 0.00 C ATOM 1131 CD ARG A 70 3.443 8.299 -9.375 1.00 0.00 C ATOM 1132 NE ARG A 70 4.293 9.470 -9.174 1.00 0.00 N ATOM 1133 CZ ARG A 70 4.113 10.649 -9.782 1.00 0.00 C ATOM 1134 NH1 ARG A 70 3.152 10.797 -10.692 1.00 0.00 N ATOM 1135 NH2 ARG A 70 4.903 11.673 -9.490 1.00 0.00 N ATOM 0 H ARG A 70 1.329 7.380 -9.020 1.00 0.00 H new ATOM 0 HA ARG A 70 1.711 4.591 -8.319 1.00 0.00 H new ATOM 0 HB2 ARG A 70 3.884 4.883 -9.156 1.00 0.00 H new ATOM 0 HB3 ARG A 70 2.858 5.813 -10.232 1.00 0.00 H new ATOM 0 HG2 ARG A 70 4.467 7.049 -7.964 1.00 0.00 H new ATOM 0 HG3 ARG A 70 5.057 6.904 -9.608 1.00 0.00 H new ATOM 0 HD2 ARG A 70 3.128 8.255 -10.418 1.00 0.00 H new ATOM 0 HD3 ARG A 70 2.540 8.400 -8.773 1.00 0.00 H new ATOM 0 HE ARG A 70 5.077 9.383 -8.527 1.00 0.00 H new ATOM 0 HH11 ARG A 70 2.548 10.010 -10.929 1.00 0.00 H new ATOM 0 HH12 ARG A 70 3.020 11.698 -11.152 1.00 0.00 H new ATOM 0 HH21 ARG A 70 5.648 11.562 -8.802 1.00 0.00 H new ATOM 0 HH22 ARG A 70 4.766 12.571 -9.953 1.00 0.00 H new ATOM 1149 N ILE A 71 2.383 4.782 -5.988 1.00 0.00 N ATOM 1150 CA ILE A 71 2.796 4.832 -4.600 1.00 0.00 C ATOM 1151 C ILE A 71 4.026 3.955 -4.385 1.00 0.00 C ATOM 1152 O ILE A 71 3.914 2.734 -4.190 1.00 0.00 O ATOM 1153 CB ILE A 71 1.667 4.373 -3.618 1.00 0.00 C ATOM 1154 CG1 ILE A 71 0.443 5.315 -3.667 1.00 0.00 C ATOM 1155 CG2 ILE A 71 2.201 4.281 -2.193 1.00 0.00 C ATOM 1156 CD1 ILE A 71 -0.489 5.077 -4.833 1.00 0.00 C ATOM 0 H ILE A 71 1.989 3.888 -6.280 1.00 0.00 H new ATOM 0 HA ILE A 71 3.027 5.874 -4.381 1.00 0.00 H new ATOM 0 HB ILE A 71 1.339 3.385 -3.941 1.00 0.00 H new ATOM 0 HG12 ILE A 71 -0.120 5.205 -2.740 1.00 0.00 H new ATOM 0 HG13 ILE A 71 0.796 6.346 -3.705 1.00 0.00 H new ATOM 0 HG21 ILE A 71 1.402 3.960 -1.525 1.00 0.00 H new ATOM 0 HG22 ILE A 71 3.016 3.559 -2.156 1.00 0.00 H new ATOM 0 HG23 ILE A 71 2.567 5.258 -1.878 1.00 0.00 H new ATOM 0 HD11 ILE A 71 -1.318 5.783 -4.786 1.00 0.00 H new ATOM 0 HD12 ILE A 71 0.054 5.217 -5.768 1.00 0.00 H new ATOM 0 HD13 ILE A 71 -0.876 4.059 -4.787 1.00 0.00 H new ATOM 1168 N ALA A 72 5.208 4.550 -4.433 1.00 0.00 N ATOM 1169 CA ALA A 72 6.411 3.781 -4.213 1.00 0.00 C ATOM 1170 C ALA A 72 6.910 3.965 -2.789 1.00 0.00 C ATOM 1171 O ALA A 72 7.902 4.647 -2.539 1.00 0.00 O ATOM 1172 CB ALA A 72 7.489 4.166 -5.218 1.00 0.00 C ATOM 0 H ALA A 72 5.354 5.542 -4.619 1.00 0.00 H new ATOM 0 HA ALA A 72 6.175 2.727 -4.358 1.00 0.00 H new ATOM 0 HB1 ALA A 72 8.386 3.575 -5.034 1.00 0.00 H new ATOM 0 HB2 ALA A 72 7.129 3.974 -6.229 1.00 0.00 H new ATOM 0 HB3 ALA A 72 7.724 5.225 -5.111 1.00 0.00 H new ATOM 1178 N ASP A 73 6.201 3.319 -1.858 1.00 0.00 N ATOM 1179 CA ASP A 73 6.538 3.303 -0.421 1.00 0.00 C ATOM 1180 C ASP A 73 6.961 4.666 0.116 1.00 0.00 C ATOM 1181 O ASP A 73 7.840 4.767 0.972 1.00 0.00 O ATOM 1182 CB ASP A 73 7.614 2.254 -0.158 1.00 0.00 C ATOM 1183 CG ASP A 73 7.119 0.882 -0.521 1.00 0.00 C ATOM 1184 OD1 ASP A 73 6.404 0.278 0.292 1.00 0.00 O ATOM 1185 OD2 ASP A 73 7.367 0.432 -1.653 1.00 0.00 O ATOM 0 H ASP A 73 5.362 2.782 -2.080 1.00 0.00 H new ATOM 0 HA ASP A 73 5.629 3.041 0.120 1.00 0.00 H new ATOM 0 HB2 ASP A 73 8.507 2.489 -0.737 1.00 0.00 H new ATOM 0 HB3 ASP A 73 7.901 2.276 0.893 1.00 0.00 H new ATOM 1190 N ASN A 74 6.299 5.719 -0.348 1.00 0.00 N ATOM 1191 CA ASN A 74 6.644 7.071 0.068 1.00 0.00 C ATOM 1192 C ASN A 74 5.437 8.000 -0.018 1.00 0.00 C ATOM 1193 O ASN A 74 5.291 8.918 0.781 1.00 0.00 O ATOM 1194 CB ASN A 74 7.798 7.623 -0.782 1.00 0.00 C ATOM 1195 CG ASN A 74 7.406 7.922 -2.220 1.00 0.00 C ATOM 1196 OD1 ASN A 74 6.541 7.256 -2.810 1.00 0.00 O ATOM 1197 ND2 ASN A 74 8.029 8.922 -2.786 1.00 0.00 N ATOM 0 H ASN A 74 5.524 5.663 -1.009 1.00 0.00 H new ATOM 0 HA ASN A 74 6.966 7.025 1.108 1.00 0.00 H new ATOM 0 HB2 ASN A 74 8.174 8.535 -0.320 1.00 0.00 H new ATOM 0 HB3 ASN A 74 8.617 6.903 -0.780 1.00 0.00 H new ATOM 0 HD21 ASN A 74 7.810 9.180 -3.748 1.00 0.00 H new ATOM 0 HD22 ASN A 74 8.734 9.444 -2.266 1.00 0.00 H new ATOM 1204 N HIS A 75 4.567 7.748 -0.992 1.00 0.00 N ATOM 1205 CA HIS A 75 3.377 8.559 -1.200 1.00 0.00 C ATOM 1206 C HIS A 75 2.479 8.520 0.036 1.00 0.00 C ATOM 1207 O HIS A 75 2.408 7.508 0.740 1.00 0.00 O ATOM 1208 CB HIS A 75 2.613 8.055 -2.427 1.00 0.00 C ATOM 1209 CG HIS A 75 2.166 9.139 -3.365 1.00 0.00 C ATOM 1210 ND1 HIS A 75 2.394 9.098 -4.725 1.00 0.00 N ATOM 1211 CD2 HIS A 75 1.480 10.282 -3.141 1.00 0.00 C ATOM 1212 CE1 HIS A 75 1.870 10.165 -5.292 1.00 0.00 C ATOM 1213 NE2 HIS A 75 1.309 10.899 -4.356 1.00 0.00 N ATOM 0 H HIS A 75 4.668 6.979 -1.655 1.00 0.00 H new ATOM 0 HA HIS A 75 3.681 9.592 -1.370 1.00 0.00 H new ATOM 0 HB2 HIS A 75 3.247 7.356 -2.973 1.00 0.00 H new ATOM 0 HB3 HIS A 75 1.739 7.497 -2.092 1.00 0.00 H new ATOM 0 HD1 HIS A 75 2.892 8.355 -5.216 1.00 0.00 H new ATOM 0 HD2 HIS A 75 1.131 10.643 -2.185 1.00 0.00 H new ATOM 0 HE1 HIS A 75 1.896 10.398 -6.346 1.00 0.00 H new ATOM 1222 N THR A 76 1.797 9.617 0.292 1.00 0.00 N ATOM 1223 CA THR A 76 0.951 9.746 1.462 1.00 0.00 C ATOM 1224 C THR A 76 -0.522 9.789 1.059 1.00 0.00 C ATOM 1225 O THR A 76 -0.849 10.180 -0.067 1.00 0.00 O ATOM 1226 CB THR A 76 1.297 11.032 2.240 1.00 0.00 C ATOM 1227 OG1 THR A 76 1.162 12.166 1.379 1.00 0.00 O ATOM 1228 CG2 THR A 76 2.715 10.975 2.775 1.00 0.00 C ATOM 0 H THR A 76 1.813 10.444 -0.304 1.00 0.00 H new ATOM 0 HA THR A 76 1.126 8.878 2.098 1.00 0.00 H new ATOM 0 HB THR A 76 0.609 11.120 3.081 1.00 0.00 H new ATOM 0 HG1 THR A 76 1.381 12.982 1.876 1.00 0.00 H new ATOM 0 HG21 THR A 76 2.936 11.893 3.320 1.00 0.00 H new ATOM 0 HG22 THR A 76 2.817 10.122 3.446 1.00 0.00 H new ATOM 0 HG23 THR A 76 3.413 10.869 1.945 1.00 0.00 H new ATOM 1236 N PRO A 77 -1.434 9.406 1.976 1.00 0.00 N ATOM 1237 CA PRO A 77 -2.878 9.396 1.706 1.00 0.00 C ATOM 1238 C PRO A 77 -3.418 10.791 1.404 1.00 0.00 C ATOM 1239 O PRO A 77 -4.372 10.953 0.641 1.00 0.00 O ATOM 1240 CB PRO A 77 -3.493 8.846 3.007 1.00 0.00 C ATOM 1241 CG PRO A 77 -2.449 9.052 4.049 1.00 0.00 C ATOM 1242 CD PRO A 77 -1.128 8.951 3.345 1.00 0.00 C ATOM 0 HA PRO A 77 -3.121 8.799 0.827 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -4.413 9.373 3.261 1.00 0.00 H new ATOM 0 HB3 PRO A 77 -3.747 7.791 2.907 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -2.562 10.025 4.526 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -2.530 8.301 4.835 1.00 0.00 H new ATOM 0 HD2 PRO A 77 -0.372 9.578 3.817 1.00 0.00 H new ATOM 0 HD3 PRO A 77 -0.745 7.930 3.353 1.00 0.00 H new ATOM 1250 N LYS A 78 -2.777 11.806 1.970 1.00 0.00 N ATOM 1251 CA LYS A 78 -3.218 13.177 1.782 1.00 0.00 C ATOM 1252 C LYS A 78 -2.815 13.675 0.399 1.00 0.00 C ATOM 1253 O LYS A 78 -3.566 14.372 -0.269 1.00 0.00 O ATOM 1254 CB LYS A 78 -2.627 14.095 2.868 1.00 0.00 C ATOM 1255 CG LYS A 78 -1.109 14.154 2.865 1.00 0.00 C ATOM 1256 CD LYS A 78 -0.596 15.437 3.488 1.00 0.00 C ATOM 1257 CE LYS A 78 0.921 15.487 3.472 1.00 0.00 C ATOM 1258 NZ LYS A 78 1.441 16.734 4.089 1.00 0.00 N ATOM 0 H LYS A 78 -1.952 11.703 2.561 1.00 0.00 H new ATOM 0 HA LYS A 78 -4.305 13.201 1.865 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -3.020 15.102 2.732 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -2.965 13.750 3.845 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -0.711 13.299 3.412 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -0.744 14.075 1.841 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -0.996 16.293 2.945 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -0.954 15.514 4.515 1.00 0.00 H new ATOM 0 HE2 LYS A 78 1.318 14.624 4.007 1.00 0.00 H new ATOM 0 HE3 LYS A 78 1.276 15.415 2.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 2.481 16.729 4.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 1.083 17.557 3.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 1.124 16.790 5.078 1.00 0.00 H new ATOM 1272 N GLU A 79 -1.630 13.274 -0.040 1.00 0.00 N ATOM 1273 CA GLU A 79 -1.088 13.700 -1.317 1.00 0.00 C ATOM 1274 C GLU A 79 -1.848 13.043 -2.460 1.00 0.00 C ATOM 1275 O GLU A 79 -1.954 13.587 -3.555 1.00 0.00 O ATOM 1276 CB GLU A 79 0.378 13.310 -1.386 1.00 0.00 C ATOM 1277 CG GLU A 79 1.127 13.877 -2.576 1.00 0.00 C ATOM 1278 CD GLU A 79 1.518 15.320 -2.368 1.00 0.00 C ATOM 1279 OE1 GLU A 79 2.584 15.560 -1.758 1.00 0.00 O ATOM 1280 OE2 GLU A 79 0.769 16.217 -2.802 1.00 0.00 O ATOM 0 H GLU A 79 -1.020 12.644 0.481 1.00 0.00 H new ATOM 0 HA GLU A 79 -1.190 14.781 -1.409 1.00 0.00 H new ATOM 0 HB2 GLU A 79 0.872 13.640 -0.472 1.00 0.00 H new ATOM 0 HB3 GLU A 79 0.450 12.223 -1.412 1.00 0.00 H new ATOM 0 HG2 GLU A 79 2.022 13.282 -2.757 1.00 0.00 H new ATOM 0 HG3 GLU A 79 0.505 13.796 -3.467 1.00 0.00 H new ATOM 1287 N LEU A 80 -2.377 11.866 -2.196 1.00 0.00 N ATOM 1288 CA LEU A 80 -3.130 11.115 -3.188 1.00 0.00 C ATOM 1289 C LEU A 80 -4.546 11.662 -3.324 1.00 0.00 C ATOM 1290 O LEU A 80 -5.264 11.337 -4.273 1.00 0.00 O ATOM 1291 CB LEU A 80 -3.187 9.654 -2.767 1.00 0.00 C ATOM 1292 CG LEU A 80 -1.844 8.943 -2.687 1.00 0.00 C ATOM 1293 CD1 LEU A 80 -1.955 7.710 -1.825 1.00 0.00 C ATOM 1294 CD2 LEU A 80 -1.360 8.570 -4.068 1.00 0.00 C ATOM 0 H LEU A 80 -2.299 11.401 -1.291 1.00 0.00 H new ATOM 0 HA LEU A 80 -2.632 11.209 -4.153 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -3.669 9.594 -1.791 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -3.822 9.116 -3.470 1.00 0.00 H new ATOM 0 HG LEU A 80 -1.121 9.623 -2.237 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -0.987 7.211 -1.777 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -2.267 7.995 -0.820 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -2.692 7.031 -2.254 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -0.398 8.063 -3.992 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -2.084 7.906 -4.540 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -1.248 9.472 -4.670 1.00 0.00 H new ATOM 1306 N GLY A 81 -4.954 12.498 -2.374 1.00 0.00 N ATOM 1307 CA GLY A 81 -6.281 13.069 -2.429 1.00 0.00 C ATOM 1308 C GLY A 81 -7.356 12.087 -1.996 1.00 0.00 C ATOM 1309 O GLY A 81 -8.539 12.287 -2.275 1.00 0.00 O ATOM 0 H GLY A 81 -4.391 12.787 -1.574 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -6.320 13.951 -1.789 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -6.487 13.403 -3.446 1.00 0.00 H new ATOM 1313 N MET A 82 -6.965 11.020 -1.309 1.00 0.00 N ATOM 1314 CA MET A 82 -7.917 9.990 -0.930 1.00 0.00 C ATOM 1315 C MET A 82 -8.267 10.092 0.548 1.00 0.00 C ATOM 1316 O MET A 82 -7.639 10.845 1.297 1.00 0.00 O ATOM 1317 CB MET A 82 -7.374 8.599 -1.261 1.00 0.00 C ATOM 1318 CG MET A 82 -6.209 8.148 -0.401 1.00 0.00 C ATOM 1319 SD MET A 82 -5.545 6.562 -0.935 1.00 0.00 S ATOM 1320 CE MET A 82 -4.435 6.184 0.406 1.00 0.00 C ATOM 0 H MET A 82 -6.006 10.849 -1.007 1.00 0.00 H new ATOM 0 HA MET A 82 -8.829 10.146 -1.507 1.00 0.00 H new ATOM 0 HB2 MET A 82 -8.183 7.875 -1.160 1.00 0.00 H new ATOM 0 HB3 MET A 82 -7.063 8.585 -2.305 1.00 0.00 H new ATOM 0 HG2 MET A 82 -5.421 8.900 -0.436 1.00 0.00 H new ATOM 0 HG3 MET A 82 -6.533 8.074 0.637 1.00 0.00 H new ATOM 0 HE1 MET A 82 -4.391 5.104 0.548 1.00 0.00 H new ATOM 0 HE2 MET A 82 -3.439 6.560 0.171 1.00 0.00 H new ATOM 0 HE3 MET A 82 -4.795 6.656 1.320 1.00 0.00 H new ATOM 1330 N GLU A 83 -9.259 9.328 0.972 1.00 0.00 N ATOM 1331 CA GLU A 83 -9.737 9.368 2.343 1.00 0.00 C ATOM 1332 C GLU A 83 -10.064 7.963 2.843 1.00 0.00 C ATOM 1333 O GLU A 83 -9.585 6.972 2.301 1.00 0.00 O ATOM 1334 CB GLU A 83 -10.972 10.280 2.441 1.00 0.00 C ATOM 1335 CG GLU A 83 -10.635 11.753 2.406 1.00 0.00 C ATOM 1336 CD GLU A 83 -11.858 12.633 2.377 1.00 0.00 C ATOM 1337 OE1 GLU A 83 -12.424 12.830 1.283 1.00 0.00 O ATOM 1338 OE2 GLU A 83 -12.259 13.144 3.446 1.00 0.00 O ATOM 0 H GLU A 83 -9.755 8.664 0.377 1.00 0.00 H new ATOM 0 HA GLU A 83 -8.949 9.775 2.976 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -11.650 10.050 1.619 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -11.505 10.059 3.365 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -10.033 12.004 3.280 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -10.023 11.960 1.528 1.00 0.00 H new ATOM 1345 N GLU A 84 -10.850 7.881 3.899 1.00 0.00 N ATOM 1346 CA GLU A 84 -11.250 6.605 4.465 1.00 0.00 C ATOM 1347 C GLU A 84 -12.103 5.777 3.489 1.00 0.00 C ATOM 1348 O GLU A 84 -12.723 6.311 2.570 1.00 0.00 O ATOM 1349 CB GLU A 84 -11.964 6.818 5.815 1.00 0.00 C ATOM 1350 CG GLU A 84 -13.019 7.926 5.824 1.00 0.00 C ATOM 1351 CD GLU A 84 -14.319 7.527 5.167 1.00 0.00 C ATOM 1352 OE1 GLU A 84 -15.122 6.832 5.821 1.00 0.00 O ATOM 1353 OE2 GLU A 84 -14.559 7.929 4.009 1.00 0.00 O ATOM 0 H GLU A 84 -11.228 8.692 4.388 1.00 0.00 H new ATOM 0 HA GLU A 84 -10.347 6.023 4.646 1.00 0.00 H new ATOM 0 HB2 GLU A 84 -12.440 5.882 6.108 1.00 0.00 H new ATOM 0 HB3 GLU A 84 -11.214 7.045 6.573 1.00 0.00 H new ATOM 0 HG2 GLU A 84 -13.217 8.219 6.855 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -12.618 8.802 5.315 1.00 0.00 H new ATOM 1360 N GLU A 85 -12.096 4.459 3.689 1.00 0.00 N ATOM 1361 CA GLU A 85 -12.840 3.503 2.864 1.00 0.00 C ATOM 1362 C GLU A 85 -12.341 3.507 1.404 1.00 0.00 C ATOM 1363 O GLU A 85 -13.024 3.032 0.492 1.00 0.00 O ATOM 1364 CB GLU A 85 -14.353 3.791 2.931 1.00 0.00 C ATOM 1365 CG GLU A 85 -15.225 2.642 2.445 1.00 0.00 C ATOM 1366 CD GLU A 85 -16.698 2.970 2.486 1.00 0.00 C ATOM 1367 OE1 GLU A 85 -17.343 2.716 3.522 1.00 0.00 O ATOM 1368 OE2 GLU A 85 -17.225 3.476 1.477 1.00 0.00 O ATOM 0 H GLU A 85 -11.566 4.017 4.440 1.00 0.00 H new ATOM 0 HA GLU A 85 -12.662 2.506 3.267 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -14.622 4.027 3.961 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -14.571 4.676 2.334 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -14.943 2.384 1.424 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -15.036 1.762 3.060 1.00 0.00 H new ATOM 1375 N ASP A 86 -11.132 4.017 1.181 1.00 0.00 N ATOM 1376 CA ASP A 86 -10.581 4.082 -0.165 1.00 0.00 C ATOM 1377 C ASP A 86 -10.016 2.748 -0.602 1.00 0.00 C ATOM 1378 O ASP A 86 -9.811 1.847 0.215 1.00 0.00 O ATOM 1379 CB ASP A 86 -9.521 5.161 -0.260 1.00 0.00 C ATOM 1380 CG ASP A 86 -9.996 6.337 -1.093 1.00 0.00 C ATOM 1381 OD1 ASP A 86 -9.913 6.261 -2.329 1.00 0.00 O ATOM 1382 OD2 ASP A 86 -10.487 7.339 -0.511 1.00 0.00 O ATOM 0 H ASP A 86 -10.522 4.388 1.910 1.00 0.00 H new ATOM 0 HA ASP A 86 -11.399 4.334 -0.840 1.00 0.00 H new ATOM 0 HB2 ASP A 86 -9.260 5.505 0.741 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -8.615 4.744 -0.700 1.00 0.00 H new ATOM 1387 N VAL A 87 -9.755 2.614 -1.892 1.00 0.00 N ATOM 1388 CA VAL A 87 -9.240 1.378 -2.436 1.00 0.00 C ATOM 1389 C VAL A 87 -8.008 1.621 -3.311 1.00 0.00 C ATOM 1390 O VAL A 87 -7.978 2.524 -4.146 1.00 0.00 O ATOM 1391 CB VAL A 87 -10.325 0.606 -3.242 1.00 0.00 C ATOM 1392 CG1 VAL A 87 -10.848 1.443 -4.403 1.00 0.00 C ATOM 1393 CG2 VAL A 87 -9.785 -0.731 -3.739 1.00 0.00 C ATOM 0 H VAL A 87 -9.894 3.353 -2.581 1.00 0.00 H new ATOM 0 HA VAL A 87 -8.944 0.761 -1.587 1.00 0.00 H new ATOM 0 HB VAL A 87 -11.160 0.407 -2.570 1.00 0.00 H new ATOM 0 HG11 VAL A 87 -11.604 0.878 -4.947 1.00 0.00 H new ATOM 0 HG12 VAL A 87 -11.289 2.363 -4.019 1.00 0.00 H new ATOM 0 HG13 VAL A 87 -10.025 1.688 -5.074 1.00 0.00 H new ATOM 0 HG21 VAL A 87 -10.562 -1.252 -4.299 1.00 0.00 H new ATOM 0 HG22 VAL A 87 -8.925 -0.558 -4.386 1.00 0.00 H new ATOM 0 HG23 VAL A 87 -9.482 -1.340 -2.887 1.00 0.00 H new ATOM 1403 N ILE A 88 -6.988 0.816 -3.099 1.00 0.00 N ATOM 1404 CA ILE A 88 -5.761 0.902 -3.866 1.00 0.00 C ATOM 1405 C ILE A 88 -5.564 -0.400 -4.626 1.00 0.00 C ATOM 1406 O ILE A 88 -5.828 -1.485 -4.096 1.00 0.00 O ATOM 1407 CB ILE A 88 -4.530 1.122 -2.950 1.00 0.00 C ATOM 1408 CG1 ILE A 88 -4.803 2.219 -1.903 1.00 0.00 C ATOM 1409 CG2 ILE A 88 -3.298 1.457 -3.781 1.00 0.00 C ATOM 1410 CD1 ILE A 88 -4.989 3.597 -2.478 1.00 0.00 C ATOM 0 H ILE A 88 -6.985 0.083 -2.390 1.00 0.00 H new ATOM 0 HA ILE A 88 -5.846 1.750 -4.546 1.00 0.00 H new ATOM 0 HB ILE A 88 -4.339 0.193 -2.413 1.00 0.00 H new ATOM 0 HG12 ILE A 88 -5.696 1.951 -1.339 1.00 0.00 H new ATOM 0 HG13 ILE A 88 -3.974 2.243 -1.196 1.00 0.00 H new ATOM 0 HG21 ILE A 88 -2.444 1.608 -3.121 1.00 0.00 H new ATOM 0 HG22 ILE A 88 -3.087 0.636 -4.466 1.00 0.00 H new ATOM 0 HG23 ILE A 88 -3.481 2.367 -4.352 1.00 0.00 H new ATOM 0 HD11 ILE A 88 -5.176 4.306 -1.671 1.00 0.00 H new ATOM 0 HD12 ILE A 88 -4.089 3.891 -3.017 1.00 0.00 H new ATOM 0 HD13 ILE A 88 -5.837 3.594 -3.163 1.00 0.00 H new ATOM 1422 N GLU A 89 -5.133 -0.309 -5.860 1.00 0.00 N ATOM 1423 CA GLU A 89 -4.909 -1.485 -6.669 1.00 0.00 C ATOM 1424 C GLU A 89 -3.434 -1.840 -6.702 1.00 0.00 C ATOM 1425 O GLU A 89 -2.574 -0.971 -6.766 1.00 0.00 O ATOM 1426 CB GLU A 89 -5.428 -1.256 -8.076 1.00 0.00 C ATOM 1427 CG GLU A 89 -6.883 -0.842 -8.117 1.00 0.00 C ATOM 1428 CD GLU A 89 -7.714 -1.754 -8.981 1.00 0.00 C ATOM 1429 OE1 GLU A 89 -7.400 -1.896 -10.186 1.00 0.00 O ATOM 1430 OE2 GLU A 89 -8.691 -2.336 -8.464 1.00 0.00 O ATOM 0 H GLU A 89 -4.929 0.573 -6.330 1.00 0.00 H new ATOM 0 HA GLU A 89 -5.451 -2.320 -6.225 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -4.825 -0.486 -8.558 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -5.301 -2.170 -8.656 1.00 0.00 H new ATOM 0 HG2 GLU A 89 -7.286 -0.838 -7.104 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -6.957 0.178 -8.493 1.00 0.00 H new ATOM 1437 N VAL A 90 -3.139 -3.116 -6.657 1.00 0.00 N ATOM 1438 CA VAL A 90 -1.767 -3.575 -6.671 1.00 0.00 C ATOM 1439 C VAL A 90 -1.491 -4.408 -7.910 1.00 0.00 C ATOM 1440 O VAL A 90 -2.015 -5.519 -8.071 1.00 0.00 O ATOM 1441 CB VAL A 90 -1.419 -4.389 -5.410 1.00 0.00 C ATOM 1442 CG1 VAL A 90 0.024 -4.835 -5.444 1.00 0.00 C ATOM 1443 CG2 VAL A 90 -1.695 -3.580 -4.163 1.00 0.00 C ATOM 0 H VAL A 90 -3.834 -3.861 -6.610 1.00 0.00 H new ATOM 0 HA VAL A 90 -1.135 -2.687 -6.685 1.00 0.00 H new ATOM 0 HB VAL A 90 -2.051 -5.277 -5.391 1.00 0.00 H new ATOM 0 HG11 VAL A 90 0.249 -5.408 -4.545 1.00 0.00 H new ATOM 0 HG12 VAL A 90 0.192 -5.458 -6.323 1.00 0.00 H new ATOM 0 HG13 VAL A 90 0.674 -3.961 -5.489 1.00 0.00 H new ATOM 0 HG21 VAL A 90 -1.443 -4.171 -3.283 1.00 0.00 H new ATOM 0 HG22 VAL A 90 -1.090 -2.673 -4.176 1.00 0.00 H new ATOM 0 HG23 VAL A 90 -2.751 -3.311 -4.130 1.00 0.00 H new ATOM 1453 N TYR A 91 -0.656 -3.883 -8.777 1.00 0.00 N ATOM 1454 CA TYR A 91 -0.352 -4.525 -10.038 1.00 0.00 C ATOM 1455 C TYR A 91 1.029 -5.163 -10.009 1.00 0.00 C ATOM 1456 O TYR A 91 1.997 -4.553 -9.554 1.00 0.00 O ATOM 1457 CB TYR A 91 -0.422 -3.504 -11.163 1.00 0.00 C ATOM 1458 CG TYR A 91 -1.760 -2.804 -11.274 1.00 0.00 C ATOM 1459 CD1 TYR A 91 -2.801 -3.352 -12.011 1.00 0.00 C ATOM 1460 CD2 TYR A 91 -1.976 -1.585 -10.646 1.00 0.00 C ATOM 1461 CE1 TYR A 91 -4.017 -2.702 -12.119 1.00 0.00 C ATOM 1462 CE2 TYR A 91 -3.183 -0.928 -10.753 1.00 0.00 C ATOM 1463 CZ TYR A 91 -4.200 -1.486 -11.487 1.00 0.00 C ATOM 1464 OH TYR A 91 -5.407 -0.824 -11.597 1.00 0.00 O ATOM 0 H TYR A 91 -0.168 -3.000 -8.629 1.00 0.00 H new ATOM 0 HA TYR A 91 -1.088 -5.311 -10.208 1.00 0.00 H new ATOM 0 HB2 TYR A 91 0.357 -2.756 -11.011 1.00 0.00 H new ATOM 0 HB3 TYR A 91 -0.205 -4.003 -12.107 1.00 0.00 H new ATOM 0 HD1 TYR A 91 -2.659 -4.300 -12.508 1.00 0.00 H new ATOM 0 HD2 TYR A 91 -1.183 -1.143 -10.062 1.00 0.00 H new ATOM 0 HE1 TYR A 91 -4.819 -3.142 -12.694 1.00 0.00 H new ATOM 0 HE2 TYR A 91 -3.328 0.022 -10.261 1.00 0.00 H new ATOM 0 HH TYR A 91 -6.021 -1.146 -10.904 1.00 0.00 H new ATOM 1474 N GLN A 92 1.119 -6.383 -10.502 1.00 0.00 N ATOM 1475 CA GLN A 92 2.377 -7.116 -10.554 1.00 0.00 C ATOM 1476 C GLN A 92 3.180 -6.695 -11.773 1.00 0.00 C ATOM 1477 O GLN A 92 2.724 -6.844 -12.907 1.00 0.00 O ATOM 1478 CB GLN A 92 2.105 -8.631 -10.583 1.00 0.00 C ATOM 1479 CG GLN A 92 3.311 -9.490 -10.957 1.00 0.00 C ATOM 1480 CD GLN A 92 4.476 -9.336 -10.005 1.00 0.00 C ATOM 1481 OE1 GLN A 92 4.297 -9.078 -8.821 1.00 0.00 O ATOM 1482 NE2 GLN A 92 5.680 -9.488 -10.525 1.00 0.00 N ATOM 0 H GLN A 92 0.323 -6.898 -10.879 1.00 0.00 H new ATOM 0 HA GLN A 92 2.958 -6.884 -9.661 1.00 0.00 H new ATOM 0 HB2 GLN A 92 1.746 -8.941 -9.601 1.00 0.00 H new ATOM 0 HB3 GLN A 92 1.302 -8.828 -11.293 1.00 0.00 H new ATOM 0 HG2 GLN A 92 3.008 -10.537 -10.983 1.00 0.00 H new ATOM 0 HG3 GLN A 92 3.637 -9.228 -11.964 1.00 0.00 H new ATOM 0 HE21 GLN A 92 5.784 -9.703 -11.517 1.00 0.00 H new ATOM 0 HE22 GLN A 92 6.506 -9.391 -9.935 1.00 0.00 H new ATOM 1491 N GLU A 93 4.375 -6.163 -11.548 1.00 0.00 N ATOM 1492 CA GLU A 93 5.215 -5.698 -12.657 1.00 0.00 C ATOM 1493 C GLU A 93 6.629 -5.386 -12.177 1.00 0.00 C ATOM 1494 O GLU A 93 7.619 -5.816 -12.772 1.00 0.00 O ATOM 1495 CB GLU A 93 4.589 -4.444 -13.289 1.00 0.00 C ATOM 1496 CG GLU A 93 5.391 -3.838 -14.433 1.00 0.00 C ATOM 1497 CD GLU A 93 5.303 -4.646 -15.708 1.00 0.00 C ATOM 1498 OE1 GLU A 93 6.142 -5.546 -15.907 1.00 0.00 O ATOM 1499 OE2 GLU A 93 4.397 -4.379 -16.523 1.00 0.00 O ATOM 0 H GLU A 93 4.785 -6.041 -10.622 1.00 0.00 H new ATOM 0 HA GLU A 93 5.275 -6.492 -13.402 1.00 0.00 H new ATOM 0 HB2 GLU A 93 3.594 -4.697 -13.655 1.00 0.00 H new ATOM 0 HB3 GLU A 93 4.461 -3.689 -12.514 1.00 0.00 H new ATOM 0 HG2 GLU A 93 5.033 -2.827 -14.625 1.00 0.00 H new ATOM 0 HG3 GLU A 93 6.436 -3.755 -14.133 1.00 0.00 H new