USER MOD reduce.3.24.130724 H: found=0, std=0, add=585, rem=0, adj=23 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 52 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 32 SER OG : rot 120:sc= -0.922 USER MOD Set 2.2: A 51 TYR OH : rot 154:sc= 0.0173 USER MOD Single : A 23 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0212) USER MOD Single : A 25 LYS NZ :NH3+ -173:sc=-0.00413 (180deg=-0.0756) USER MOD Single : A 29 GLN : amide:sc= -2.54 K(o=-2.5,f=-5!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -0.0789 K(o=-0.079,f=-5.7!) USER MOD Single : A 39 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0958) USER MOD Single : A 40 MET CE :methyl -147:sc= -1.32 (180deg=-3.17!) USER MOD Single : A 41 THR OG1 : rot 28:sc= 0.65 USER MOD Single : A 42 THR OG1 : rot 180:sc=-0.00752 USER MOD Single : A 43 HIS : no HD1:sc= -0.0116 X(o=-0.012,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 166:sc= 1.26 (180deg=1.14) USER MOD Single : A 46 LYS NZ :NH3+ -162:sc= -0.998 (180deg=-1.6) USER MOD Single : A 48 LYS NZ :NH3+ -170:sc= 0.707 (180deg=0.132) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 55 GLN :FLIP amide:sc= -1.24 F(o=-4!,f=-1.2) USER MOD Single : A 59 MET CE :methyl -167:sc= -6.48! (180deg=-7.36!) USER MOD Single : A 60 ASN : amide:sc=-0.00701 X(o=-0.007,f=0) USER MOD Single : A 61 SER OG : rot 180:sc= -0.346 USER MOD Single : A 69 GLN :FLIP amide:sc= 0 F(o=-1.6,f=0) USER MOD Single : A 74 ASN : amide:sc= -0.0293 X(o=-0.029,f=-0.0013) USER MOD Single : A 75 HIS : no HE2:sc= -0.218 K(o=-0.22,f=-0.98) USER MOD Single : A 76 THR OG1 : rot -81:sc= -2.84! USER MOD Single : A 78 LYS NZ :NH3+ 171:sc= 1.18 (180deg=0.95) USER MOD Single : A 82 MET CE :methyl 147:sc= -0.533 (180deg=-4.8!) USER MOD Single : A 91 TYR OH : rot 180:sc= 0 USER MOD Single : A 92 GLN : amide:sc= -0.193 K(o=-0.19,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 311 N ILE A 22 -7.756 6.915 9.499 1.00 0.00 N ATOM 312 CA ILE A 22 -8.762 6.395 8.607 1.00 0.00 C ATOM 313 C ILE A 22 -8.454 4.950 8.255 1.00 0.00 C ATOM 314 O ILE A 22 -7.330 4.488 8.417 1.00 0.00 O ATOM 315 CB ILE A 22 -8.826 7.203 7.307 1.00 0.00 C ATOM 316 CG1 ILE A 22 -7.435 7.323 6.700 1.00 0.00 C ATOM 317 CG2 ILE A 22 -9.433 8.578 7.556 1.00 0.00 C ATOM 318 CD1 ILE A 22 -7.456 7.578 5.226 1.00 0.00 C ATOM 0 HA ILE A 22 -9.720 6.466 9.122 1.00 0.00 H new ATOM 0 HB ILE A 22 -9.469 6.679 6.599 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.898 8.132 7.195 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.880 6.406 6.896 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -9.469 9.135 6.620 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -10.443 8.464 7.949 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -8.822 9.120 8.277 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.434 7.653 4.855 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.965 6.757 4.722 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.984 8.510 5.026 1.00 0.00 H new ATOM 330 N LYS A 23 -9.441 4.244 7.755 1.00 0.00 N ATOM 331 CA LYS A 23 -9.270 2.851 7.374 1.00 0.00 C ATOM 332 C LYS A 23 -9.458 2.693 5.879 1.00 0.00 C ATOM 333 O LYS A 23 -10.424 3.167 5.322 1.00 0.00 O ATOM 334 CB LYS A 23 -10.234 1.946 8.176 1.00 0.00 C ATOM 335 CG LYS A 23 -11.694 2.410 8.181 1.00 0.00 C ATOM 336 CD LYS A 23 -12.484 1.823 7.019 1.00 0.00 C ATOM 337 CE LYS A 23 -13.797 2.563 6.801 1.00 0.00 C ATOM 338 NZ LYS A 23 -14.667 2.555 8.006 1.00 0.00 N ATOM 0 H LYS A 23 -10.380 4.610 7.600 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.255 2.536 7.616 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.189 0.937 7.766 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.882 1.887 9.206 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -12.163 2.120 9.121 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.729 3.498 8.130 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.884 1.870 6.110 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.687 0.770 7.212 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.585 3.594 6.518 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.332 2.107 5.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.580 2.997 7.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -14.825 1.574 8.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.206 3.088 8.771 1.00 0.00 H new ATOM 352 N LEU A 24 -8.512 2.058 5.224 1.00 0.00 N ATOM 353 CA LEU A 24 -8.566 1.885 3.781 1.00 0.00 C ATOM 354 C LEU A 24 -8.422 0.415 3.409 1.00 0.00 C ATOM 355 O LEU A 24 -8.294 -0.453 4.285 1.00 0.00 O ATOM 356 CB LEU A 24 -7.491 2.721 3.074 1.00 0.00 C ATOM 357 CG LEU A 24 -7.362 4.175 3.523 1.00 0.00 C ATOM 358 CD1 LEU A 24 -6.492 4.282 4.765 1.00 0.00 C ATOM 359 CD2 LEU A 24 -6.800 5.019 2.408 1.00 0.00 C ATOM 0 H LEU A 24 -7.689 1.649 5.667 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.541 2.238 3.445 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.528 2.232 3.217 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.698 2.710 2.004 1.00 0.00 H new ATOM 0 HG LEU A 24 -8.356 4.546 3.773 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.415 5.327 5.066 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.939 3.704 5.573 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.498 3.893 4.547 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.714 6.053 2.742 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.815 4.644 2.129 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.464 4.971 1.545 1.00 0.00 H new ATOM 371 N LYS A 25 -8.421 0.129 2.113 1.00 0.00 N ATOM 372 CA LYS A 25 -8.376 -1.234 1.630 1.00 0.00 C ATOM 373 C LYS A 25 -7.655 -1.295 0.289 1.00 0.00 C ATOM 374 O LYS A 25 -7.801 -0.410 -0.552 1.00 0.00 O ATOM 375 CB LYS A 25 -9.816 -1.778 1.533 1.00 0.00 C ATOM 376 CG LYS A 25 -9.970 -3.156 0.883 1.00 0.00 C ATOM 377 CD LYS A 25 -10.210 -3.058 -0.615 1.00 0.00 C ATOM 378 CE LYS A 25 -11.477 -2.273 -0.938 1.00 0.00 C ATOM 379 NZ LYS A 25 -12.700 -2.920 -0.399 1.00 0.00 N ATOM 0 H LYS A 25 -8.451 0.834 1.376 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.816 -1.860 2.324 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.235 -1.824 2.538 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -10.416 -1.063 0.970 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.072 -3.746 1.068 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.801 -3.685 1.349 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.354 -2.577 -1.089 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.286 -4.060 -1.037 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.391 -1.267 -0.528 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.571 -2.170 -2.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.541 -2.415 -0.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.737 -3.910 -0.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.680 -2.889 0.640 1.00 0.00 H new ATOM 393 N VAL A 26 -6.878 -2.339 0.076 1.00 0.00 N ATOM 394 CA VAL A 26 -6.122 -2.473 -1.165 1.00 0.00 C ATOM 395 C VAL A 26 -6.239 -3.893 -1.680 1.00 0.00 C ATOM 396 O VAL A 26 -6.260 -4.844 -0.892 1.00 0.00 O ATOM 397 CB VAL A 26 -4.615 -2.097 -0.993 1.00 0.00 C ATOM 398 CG1 VAL A 26 -4.457 -0.829 -0.178 1.00 0.00 C ATOM 399 CG2 VAL A 26 -3.830 -3.223 -0.364 1.00 0.00 C ATOM 0 H VAL A 26 -6.750 -3.105 0.738 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.549 -1.773 -1.883 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.213 -1.920 -1.991 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.398 -0.592 -0.075 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.965 -0.007 -0.682 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.894 -0.975 0.810 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.787 -2.925 -0.260 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.242 -3.449 0.619 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.894 -4.108 -0.996 1.00 0.00 H new ATOM 409 N ILE A 27 -6.363 -4.047 -2.986 1.00 0.00 N ATOM 410 CA ILE A 27 -6.497 -5.358 -3.596 1.00 0.00 C ATOM 411 C ILE A 27 -5.409 -5.567 -4.638 1.00 0.00 C ATOM 412 O ILE A 27 -5.038 -4.638 -5.360 1.00 0.00 O ATOM 413 CB ILE A 27 -7.878 -5.495 -4.279 1.00 0.00 C ATOM 414 CG1 ILE A 27 -8.979 -5.130 -3.294 1.00 0.00 C ATOM 415 CG2 ILE A 27 -8.085 -6.914 -4.807 1.00 0.00 C ATOM 416 CD1 ILE A 27 -10.306 -4.824 -3.947 1.00 0.00 C ATOM 0 H ILE A 27 -6.374 -3.273 -3.650 1.00 0.00 H new ATOM 0 HA ILE A 27 -6.402 -6.109 -2.812 1.00 0.00 H new ATOM 0 HB ILE A 27 -7.917 -4.811 -5.127 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -9.112 -5.953 -2.591 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -8.662 -4.263 -2.714 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.063 -6.986 -5.283 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -7.309 -7.148 -5.535 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -8.031 -7.622 -3.980 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -11.039 -4.573 -3.181 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -10.190 -3.981 -4.629 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.647 -5.697 -4.504 1.00 0.00 H new ATOM 428 N GLY A 28 -4.894 -6.774 -4.716 1.00 0.00 N ATOM 429 CA GLY A 28 -3.870 -7.066 -5.686 1.00 0.00 C ATOM 430 C GLY A 28 -4.280 -8.157 -6.645 1.00 0.00 C ATOM 431 O GLY A 28 -5.372 -8.723 -6.535 1.00 0.00 O ATOM 0 H GLY A 28 -5.166 -7.560 -4.125 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.637 -6.161 -6.247 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.958 -7.364 -5.169 1.00 0.00 H new ATOM 435 N GLN A 29 -3.399 -8.475 -7.582 1.00 0.00 N ATOM 436 CA GLN A 29 -3.657 -9.510 -8.590 1.00 0.00 C ATOM 437 C GLN A 29 -3.717 -10.896 -7.961 1.00 0.00 C ATOM 438 O GLN A 29 -4.063 -11.880 -8.610 1.00 0.00 O ATOM 439 CB GLN A 29 -2.575 -9.481 -9.676 1.00 0.00 C ATOM 440 CG GLN A 29 -1.204 -10.028 -9.254 1.00 0.00 C ATOM 441 CD GLN A 29 -0.546 -9.238 -8.126 1.00 0.00 C ATOM 442 OE1 GLN A 29 0.057 -8.202 -8.348 1.00 0.00 O ATOM 443 NE2 GLN A 29 -0.612 -9.759 -6.924 1.00 0.00 N ATOM 0 H GLN A 29 -2.486 -8.029 -7.671 1.00 0.00 H new ATOM 0 HA GLN A 29 -4.626 -9.296 -9.041 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.928 -10.055 -10.533 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -2.449 -8.452 -10.012 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -1.318 -11.065 -8.940 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.541 -10.028 -10.119 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -1.125 -10.627 -6.772 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -0.150 -9.296 -6.141 1.00 0.00 H new ATOM 452 N ASP A 30 -3.391 -10.969 -6.691 1.00 0.00 N ATOM 453 CA ASP A 30 -3.388 -12.228 -5.972 1.00 0.00 C ATOM 454 C ASP A 30 -4.800 -12.571 -5.502 1.00 0.00 C ATOM 455 O ASP A 30 -5.042 -13.640 -4.954 1.00 0.00 O ATOM 456 CB ASP A 30 -2.443 -12.127 -4.769 1.00 0.00 C ATOM 457 CG ASP A 30 -2.207 -13.457 -4.087 1.00 0.00 C ATOM 458 OD1 ASP A 30 -1.398 -14.260 -4.606 1.00 0.00 O ATOM 459 OD2 ASP A 30 -2.816 -13.699 -3.030 1.00 0.00 O ATOM 0 H ASP A 30 -3.121 -10.163 -6.127 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.042 -13.019 -6.637 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.487 -11.720 -5.098 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.857 -11.424 -4.047 1.00 0.00 H new ATOM 464 N SER A 31 -5.740 -11.644 -5.743 1.00 0.00 N ATOM 465 CA SER A 31 -7.137 -11.780 -5.300 1.00 0.00 C ATOM 466 C SER A 31 -7.221 -11.594 -3.792 1.00 0.00 C ATOM 467 O SER A 31 -8.237 -11.888 -3.153 1.00 0.00 O ATOM 468 CB SER A 31 -7.742 -13.133 -5.719 1.00 0.00 C ATOM 469 OG SER A 31 -7.709 -13.300 -7.133 1.00 0.00 O ATOM 0 H SER A 31 -5.553 -10.779 -6.250 1.00 0.00 H new ATOM 0 HA SER A 31 -7.724 -11.003 -5.789 1.00 0.00 H new ATOM 0 HB2 SER A 31 -7.191 -13.943 -5.242 1.00 0.00 H new ATOM 0 HB3 SER A 31 -8.772 -13.198 -5.367 1.00 0.00 H new ATOM 0 HG SER A 31 -8.098 -14.168 -7.369 1.00 0.00 H new ATOM 475 N SER A 32 -6.145 -11.096 -3.221 1.00 0.00 N ATOM 476 CA SER A 32 -6.077 -10.839 -1.818 1.00 0.00 C ATOM 477 C SER A 32 -6.223 -9.354 -1.571 1.00 0.00 C ATOM 478 O SER A 32 -5.968 -8.535 -2.464 1.00 0.00 O ATOM 479 CB SER A 32 -4.751 -11.350 -1.253 1.00 0.00 C ATOM 480 OG SER A 32 -4.653 -11.102 0.134 1.00 0.00 O ATOM 0 H SER A 32 -5.293 -10.860 -3.730 1.00 0.00 H new ATOM 0 HA SER A 32 -6.888 -11.364 -1.313 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.662 -12.420 -1.440 1.00 0.00 H new ATOM 0 HB3 SER A 32 -3.923 -10.866 -1.770 1.00 0.00 H new ATOM 0 HG SER A 32 -4.552 -11.952 0.612 1.00 0.00 H new ATOM 486 N GLU A 33 -6.638 -9.004 -0.379 1.00 0.00 N ATOM 487 CA GLU A 33 -6.815 -7.628 -0.010 1.00 0.00 C ATOM 488 C GLU A 33 -6.524 -7.445 1.463 1.00 0.00 C ATOM 489 O GLU A 33 -6.564 -8.406 2.241 1.00 0.00 O ATOM 490 CB GLU A 33 -8.239 -7.166 -0.322 1.00 0.00 C ATOM 491 CG GLU A 33 -9.309 -7.917 0.443 1.00 0.00 C ATOM 492 CD GLU A 33 -10.675 -7.304 0.286 1.00 0.00 C ATOM 493 OE1 GLU A 33 -11.273 -7.445 -0.791 1.00 0.00 O ATOM 494 OE2 GLU A 33 -11.161 -6.678 1.258 1.00 0.00 O ATOM 0 H GLU A 33 -6.862 -9.669 0.362 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.119 -7.022 -0.590 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -8.323 -6.103 -0.096 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -8.422 -7.281 -1.390 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -9.338 -8.951 0.099 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -9.045 -7.940 1.500 1.00 0.00 H new ATOM 501 N ILE A 34 -6.233 -6.228 1.854 1.00 0.00 N ATOM 502 CA ILE A 34 -5.963 -5.938 3.244 1.00 0.00 C ATOM 503 C ILE A 34 -6.612 -4.625 3.657 1.00 0.00 C ATOM 504 O ILE A 34 -6.737 -3.688 2.851 1.00 0.00 O ATOM 505 CB ILE A 34 -4.440 -5.912 3.556 1.00 0.00 C ATOM 506 CG1 ILE A 34 -4.207 -5.796 5.059 1.00 0.00 C ATOM 507 CG2 ILE A 34 -3.760 -4.766 2.829 1.00 0.00 C ATOM 508 CD1 ILE A 34 -2.862 -6.296 5.504 1.00 0.00 C ATOM 0 H ILE A 34 -6.177 -5.422 1.231 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.400 -6.748 3.828 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.005 -6.848 3.205 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.312 -4.752 5.354 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.983 -6.355 5.582 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.695 -4.768 3.062 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.896 -4.885 1.754 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.200 -3.821 3.148 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.770 -6.181 6.584 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.760 -7.349 5.241 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.079 -5.721 5.010 1.00 0.00 H new ATOM 520 N HIS A 35 -7.084 -4.578 4.895 1.00 0.00 N ATOM 521 CA HIS A 35 -7.692 -3.383 5.455 1.00 0.00 C ATOM 522 C HIS A 35 -6.786 -2.858 6.547 1.00 0.00 C ATOM 523 O HIS A 35 -6.287 -3.629 7.369 1.00 0.00 O ATOM 524 CB HIS A 35 -9.072 -3.691 6.059 1.00 0.00 C ATOM 525 CG HIS A 35 -10.075 -4.261 5.097 1.00 0.00 C ATOM 526 ND1 HIS A 35 -11.409 -4.392 5.400 1.00 0.00 N ATOM 527 CD2 HIS A 35 -9.933 -4.745 3.841 1.00 0.00 C ATOM 528 CE1 HIS A 35 -12.042 -4.933 4.380 1.00 0.00 C ATOM 529 NE2 HIS A 35 -11.167 -5.156 3.421 1.00 0.00 N ATOM 0 H HIS A 35 -7.055 -5.369 5.538 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.822 -2.647 4.661 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.942 -4.393 6.883 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.479 -2.773 6.483 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.014 -4.797 3.275 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -13.098 -5.156 4.337 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -11.376 -5.569 2.512 1.00 0.00 H new ATOM 538 N PHE A 36 -6.564 -1.571 6.574 1.00 0.00 N ATOM 539 CA PHE A 36 -5.676 -0.984 7.565 1.00 0.00 C ATOM 540 C PHE A 36 -6.147 0.385 7.989 1.00 0.00 C ATOM 541 O PHE A 36 -6.866 1.061 7.256 1.00 0.00 O ATOM 542 CB PHE A 36 -4.242 -0.889 7.018 1.00 0.00 C ATOM 543 CG PHE A 36 -4.167 -0.414 5.595 1.00 0.00 C ATOM 544 CD1 PHE A 36 -4.322 0.929 5.280 1.00 0.00 C ATOM 545 CD2 PHE A 36 -3.949 -1.315 4.573 1.00 0.00 C ATOM 546 CE1 PHE A 36 -4.255 1.355 3.974 1.00 0.00 C ATOM 547 CE2 PHE A 36 -3.885 -0.895 3.267 1.00 0.00 C ATOM 548 CZ PHE A 36 -4.039 0.443 2.965 1.00 0.00 C ATOM 0 H PHE A 36 -6.981 -0.903 5.926 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.687 -1.637 8.438 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -3.667 -0.211 7.648 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -3.770 -1.869 7.090 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.497 1.646 6.068 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.827 -2.363 4.803 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.372 2.403 3.740 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.714 -1.611 2.477 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.990 0.774 1.938 1.00 0.00 H new ATOM 584 N VAL A 38 -4.676 3.964 9.046 1.00 0.00 N ATOM 585 CA VAL A 38 -3.499 4.796 9.051 1.00 0.00 C ATOM 586 C VAL A 38 -3.864 6.221 9.409 1.00 0.00 C ATOM 587 O VAL A 38 -5.022 6.527 9.664 1.00 0.00 O ATOM 588 CB VAL A 38 -2.780 4.773 7.678 1.00 0.00 C ATOM 589 CG1 VAL A 38 -2.352 3.360 7.319 1.00 0.00 C ATOM 590 CG2 VAL A 38 -3.667 5.358 6.586 1.00 0.00 C ATOM 0 HA VAL A 38 -2.817 4.395 9.801 1.00 0.00 H new ATOM 0 HB VAL A 38 -1.887 5.393 7.756 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.849 3.367 6.352 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.669 2.982 8.080 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -3.230 2.716 7.267 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -3.138 5.330 5.633 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.584 4.773 6.510 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -3.915 6.390 6.833 1.00 0.00 H new ATOM 600 N LYS A 39 -2.890 7.094 9.407 1.00 0.00 N ATOM 601 CA LYS A 39 -3.122 8.484 9.743 1.00 0.00 C ATOM 602 C LYS A 39 -3.419 9.268 8.482 1.00 0.00 C ATOM 603 O LYS A 39 -3.067 8.835 7.382 1.00 0.00 O ATOM 604 CB LYS A 39 -1.900 9.075 10.446 1.00 0.00 C ATOM 605 CG LYS A 39 -1.531 8.361 11.731 1.00 0.00 C ATOM 606 CD LYS A 39 -0.265 8.932 12.341 1.00 0.00 C ATOM 607 CE LYS A 39 0.026 8.311 13.700 1.00 0.00 C ATOM 608 NZ LYS A 39 0.185 6.833 13.627 1.00 0.00 N ATOM 0 H LYS A 39 -1.922 6.870 9.176 1.00 0.00 H new ATOM 0 HA LYS A 39 -3.975 8.546 10.419 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.049 9.042 9.765 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.091 10.125 10.666 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -2.351 8.447 12.444 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -1.393 7.298 11.531 1.00 0.00 H new ATOM 0 HD2 LYS A 39 0.576 8.754 11.671 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -0.366 10.012 12.447 1.00 0.00 H new ATOM 0 HE2 LYS A 39 0.935 8.751 14.110 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -0.784 8.553 14.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.514 6.473 14.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -0.729 6.397 13.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.882 6.595 12.893 1.00 0.00 H new ATOM 622 N MET A 40 -4.085 10.415 8.627 1.00 0.00 N ATOM 623 CA MET A 40 -4.372 11.284 7.483 1.00 0.00 C ATOM 624 C MET A 40 -3.082 11.584 6.740 1.00 0.00 C ATOM 625 O MET A 40 -3.016 11.539 5.514 1.00 0.00 O ATOM 626 CB MET A 40 -5.037 12.588 7.950 1.00 0.00 C ATOM 627 CG MET A 40 -5.392 13.579 6.830 1.00 0.00 C ATOM 628 SD MET A 40 -6.816 13.076 5.812 1.00 0.00 S ATOM 629 CE MET A 40 -6.065 11.939 4.645 1.00 0.00 C ATOM 0 H MET A 40 -4.434 10.763 9.520 1.00 0.00 H new ATOM 0 HA MET A 40 -5.062 10.773 6.812 1.00 0.00 H new ATOM 0 HB2 MET A 40 -5.948 12.338 8.494 1.00 0.00 H new ATOM 0 HB3 MET A 40 -4.371 13.085 8.655 1.00 0.00 H new ATOM 0 HG2 MET A 40 -5.603 14.552 7.274 1.00 0.00 H new ATOM 0 HG3 MET A 40 -4.524 13.705 6.183 1.00 0.00 H new ATOM 0 HE1 MET A 40 -6.580 12.008 3.687 1.00 0.00 H new ATOM 0 HE2 MET A 40 -5.014 12.196 4.512 1.00 0.00 H new ATOM 0 HE3 MET A 40 -6.144 10.921 5.027 1.00 0.00 H new ATOM 639 N THR A 41 -2.051 11.890 7.490 1.00 0.00 N ATOM 640 CA THR A 41 -0.763 12.122 6.916 1.00 0.00 C ATOM 641 C THR A 41 0.235 11.087 7.467 1.00 0.00 C ATOM 642 O THR A 41 0.490 11.025 8.676 1.00 0.00 O ATOM 643 CB THR A 41 -0.310 13.564 7.243 1.00 0.00 C ATOM 644 OG1 THR A 41 -0.084 13.696 8.651 1.00 0.00 O ATOM 645 CG2 THR A 41 -1.409 14.544 6.847 1.00 0.00 C ATOM 0 H THR A 41 -2.088 11.983 8.505 1.00 0.00 H new ATOM 0 HA THR A 41 -0.807 12.013 5.832 1.00 0.00 H new ATOM 0 HB THR A 41 0.608 13.776 6.694 1.00 0.00 H new ATOM 0 HG1 THR A 41 0.167 12.826 9.025 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.090 15.561 7.077 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.605 14.458 5.778 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.319 14.314 7.402 1.00 0.00 H new ATOM 653 N THR A 42 0.776 10.250 6.584 1.00 0.00 N ATOM 654 CA THR A 42 1.714 9.210 6.986 1.00 0.00 C ATOM 655 C THR A 42 2.284 8.497 5.749 1.00 0.00 C ATOM 656 O THR A 42 1.815 8.712 4.631 1.00 0.00 O ATOM 657 CB THR A 42 1.019 8.177 7.909 1.00 0.00 C ATOM 658 OG1 THR A 42 1.992 7.349 8.563 1.00 0.00 O ATOM 659 CG2 THR A 42 0.053 7.305 7.115 1.00 0.00 C ATOM 0 H THR A 42 0.579 10.274 5.584 1.00 0.00 H new ATOM 0 HA THR A 42 2.530 9.681 7.534 1.00 0.00 H new ATOM 0 HB THR A 42 0.457 8.728 8.663 1.00 0.00 H new ATOM 0 HG1 THR A 42 1.536 6.704 9.143 1.00 0.00 H new ATOM 0 HG21 THR A 42 -0.423 6.588 7.783 1.00 0.00 H new ATOM 0 HG22 THR A 42 -0.710 7.933 6.654 1.00 0.00 H new ATOM 0 HG23 THR A 42 0.600 6.770 6.339 1.00 0.00 H new ATOM 667 N HIS A 43 3.266 7.627 5.949 1.00 0.00 N ATOM 668 CA HIS A 43 3.856 6.878 4.846 1.00 0.00 C ATOM 669 C HIS A 43 3.103 5.574 4.624 1.00 0.00 C ATOM 670 O HIS A 43 2.867 4.810 5.556 1.00 0.00 O ATOM 671 CB HIS A 43 5.337 6.576 5.102 1.00 0.00 C ATOM 672 CG HIS A 43 6.226 7.782 5.079 1.00 0.00 C ATOM 673 ND1 HIS A 43 7.047 8.132 6.125 1.00 0.00 N ATOM 674 CD2 HIS A 43 6.445 8.702 4.110 1.00 0.00 C ATOM 675 CE1 HIS A 43 7.728 9.212 5.804 1.00 0.00 C ATOM 676 NE2 HIS A 43 7.383 9.579 4.587 1.00 0.00 N ATOM 0 H HIS A 43 3.670 7.423 6.863 1.00 0.00 H new ATOM 0 HA HIS A 43 3.779 7.498 3.953 1.00 0.00 H new ATOM 0 HB2 HIS A 43 5.434 6.087 6.071 1.00 0.00 H new ATOM 0 HB3 HIS A 43 5.686 5.867 4.351 1.00 0.00 H new ATOM 0 HD2 HIS A 43 5.969 8.738 3.141 1.00 0.00 H new ATOM 0 HE1 HIS A 43 8.449 9.713 6.433 1.00 0.00 H new ATOM 0 HE2 HIS A 43 7.754 10.384 4.082 1.00 0.00 H new ATOM 685 N LEU A 44 2.741 5.311 3.382 1.00 0.00 N ATOM 686 CA LEU A 44 1.999 4.099 3.026 1.00 0.00 C ATOM 687 C LEU A 44 2.887 2.850 3.072 1.00 0.00 C ATOM 688 O LEU A 44 2.410 1.714 2.967 1.00 0.00 O ATOM 689 CB LEU A 44 1.356 4.252 1.646 1.00 0.00 C ATOM 690 CG LEU A 44 0.359 5.410 1.510 1.00 0.00 C ATOM 691 CD1 LEU A 44 -0.319 5.382 0.155 1.00 0.00 C ATOM 692 CD2 LEU A 44 -0.677 5.370 2.627 1.00 0.00 C ATOM 0 H LEU A 44 2.947 5.922 2.591 1.00 0.00 H new ATOM 0 HA LEU A 44 1.213 3.966 3.769 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.147 4.387 0.908 1.00 0.00 H new ATOM 0 HB3 LEU A 44 0.844 3.323 1.397 1.00 0.00 H new ATOM 0 HG LEU A 44 0.916 6.343 1.595 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -1.021 6.212 0.082 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.432 5.472 -0.630 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.856 4.441 0.036 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.372 6.201 2.508 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.225 4.429 2.581 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -0.176 5.451 3.591 1.00 0.00 H new ATOM 704 N LYS A 45 4.180 3.054 3.227 1.00 0.00 N ATOM 705 CA LYS A 45 5.128 1.953 3.287 1.00 0.00 C ATOM 706 C LYS A 45 4.777 1.005 4.444 1.00 0.00 C ATOM 707 O LYS A 45 5.011 -0.202 4.370 1.00 0.00 O ATOM 708 CB LYS A 45 6.551 2.510 3.436 1.00 0.00 C ATOM 709 CG LYS A 45 7.665 1.503 3.164 1.00 0.00 C ATOM 710 CD LYS A 45 8.032 0.684 4.392 1.00 0.00 C ATOM 711 CE LYS A 45 8.582 1.564 5.497 1.00 0.00 C ATOM 712 NZ LYS A 45 9.082 0.771 6.640 1.00 0.00 N ATOM 0 H LYS A 45 4.603 3.978 3.314 1.00 0.00 H new ATOM 0 HA LYS A 45 5.075 1.378 2.362 1.00 0.00 H new ATOM 0 HB2 LYS A 45 6.669 3.353 2.756 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.670 2.898 4.448 1.00 0.00 H new ATOM 0 HG2 LYS A 45 7.354 0.831 2.364 1.00 0.00 H new ATOM 0 HG3 LYS A 45 8.549 2.033 2.809 1.00 0.00 H new ATOM 0 HD2 LYS A 45 7.152 0.151 4.753 1.00 0.00 H new ATOM 0 HD3 LYS A 45 8.772 -0.069 4.122 1.00 0.00 H new ATOM 0 HE2 LYS A 45 9.390 2.180 5.102 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.802 2.244 5.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 9.656 1.378 7.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 8.277 0.391 7.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 9.665 -0.015 6.288 1.00 0.00 H new ATOM 726 N LYS A 46 4.174 1.550 5.499 1.00 0.00 N ATOM 727 CA LYS A 46 3.781 0.749 6.651 1.00 0.00 C ATOM 728 C LYS A 46 2.687 -0.254 6.273 1.00 0.00 C ATOM 729 O LYS A 46 2.613 -1.347 6.835 1.00 0.00 O ATOM 730 CB LYS A 46 3.327 1.655 7.822 1.00 0.00 C ATOM 731 CG LYS A 46 2.052 2.455 7.558 1.00 0.00 C ATOM 732 CD LYS A 46 0.793 1.715 8.015 1.00 0.00 C ATOM 733 CE LYS A 46 0.495 1.928 9.504 1.00 0.00 C ATOM 734 NZ LYS A 46 1.515 1.311 10.396 1.00 0.00 N ATOM 0 H LYS A 46 3.948 2.542 5.578 1.00 0.00 H new ATOM 0 HA LYS A 46 4.651 0.183 6.983 1.00 0.00 H new ATOM 0 HB2 LYS A 46 3.173 1.034 8.704 1.00 0.00 H new ATOM 0 HB3 LYS A 46 4.133 2.350 8.058 1.00 0.00 H new ATOM 0 HG2 LYS A 46 2.114 3.413 8.074 1.00 0.00 H new ATOM 0 HG3 LYS A 46 1.976 2.671 6.492 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.058 2.055 7.425 1.00 0.00 H new ATOM 0 HD3 LYS A 46 0.911 0.649 7.820 1.00 0.00 H new ATOM 0 HE2 LYS A 46 0.441 2.997 9.709 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.484 1.509 9.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 1.125 1.215 11.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 1.773 0.372 10.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 2.361 1.915 10.426 1.00 0.00 H new ATOM 748 N LEU A 47 1.839 0.106 5.301 1.00 0.00 N ATOM 749 CA LEU A 47 0.776 -0.789 4.874 1.00 0.00 C ATOM 750 C LEU A 47 1.350 -1.863 3.978 1.00 0.00 C ATOM 751 O LEU A 47 0.839 -2.979 3.921 1.00 0.00 O ATOM 752 CB LEU A 47 -0.370 -0.030 4.176 1.00 0.00 C ATOM 753 CG LEU A 47 -0.150 0.376 2.716 1.00 0.00 C ATOM 754 CD1 LEU A 47 -0.600 -0.721 1.759 1.00 0.00 C ATOM 755 CD2 LEU A 47 -0.870 1.666 2.419 1.00 0.00 C ATOM 0 H LEU A 47 1.873 0.998 4.807 1.00 0.00 H new ATOM 0 HA LEU A 47 0.344 -1.257 5.758 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.265 -0.650 4.223 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.577 0.873 4.751 1.00 0.00 H new ATOM 0 HG LEU A 47 0.919 0.526 2.566 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.430 -0.400 0.731 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.031 -1.630 1.954 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.662 -0.919 1.906 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.705 1.943 1.378 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.938 1.536 2.595 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -0.489 2.454 3.069 1.00 0.00 H new ATOM 767 N LYS A 48 2.434 -1.526 3.269 1.00 0.00 N ATOM 768 CA LYS A 48 3.126 -2.513 2.440 1.00 0.00 C ATOM 769 C LYS A 48 3.611 -3.645 3.318 1.00 0.00 C ATOM 770 O LYS A 48 3.358 -4.821 3.042 1.00 0.00 O ATOM 771 CB LYS A 48 4.323 -1.902 1.711 1.00 0.00 C ATOM 772 CG LYS A 48 4.018 -1.352 0.331 1.00 0.00 C ATOM 773 CD LYS A 48 3.141 -0.120 0.386 1.00 0.00 C ATOM 774 CE LYS A 48 3.012 0.511 -0.989 1.00 0.00 C ATOM 775 NZ LYS A 48 4.297 0.471 -1.742 1.00 0.00 N ATOM 0 H LYS A 48 2.844 -0.592 3.253 1.00 0.00 H new ATOM 0 HA LYS A 48 2.422 -2.877 1.692 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.732 -1.099 2.324 1.00 0.00 H new ATOM 0 HB3 LYS A 48 5.100 -2.661 1.620 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.952 -1.108 -0.175 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.524 -2.121 -0.263 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.154 -0.387 0.763 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.564 0.602 1.084 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.242 -0.011 -1.557 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.685 1.545 -0.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 4.216 1.056 -2.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 5.063 0.839 -1.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 4.511 -0.510 -2.012 1.00 0.00 H new ATOM 789 N GLU A 49 4.333 -3.289 4.375 1.00 0.00 N ATOM 790 CA GLU A 49 4.809 -4.260 5.341 1.00 0.00 C ATOM 791 C GLU A 49 3.659 -5.067 5.887 1.00 0.00 C ATOM 792 O GLU A 49 3.689 -6.288 5.870 1.00 0.00 O ATOM 793 CB GLU A 49 5.531 -3.562 6.478 1.00 0.00 C ATOM 794 CG GLU A 49 6.639 -2.658 6.005 1.00 0.00 C ATOM 795 CD GLU A 49 7.483 -2.130 7.137 1.00 0.00 C ATOM 796 OE1 GLU A 49 8.353 -2.874 7.626 1.00 0.00 O ATOM 797 OE2 GLU A 49 7.299 -0.964 7.531 1.00 0.00 O ATOM 0 H GLU A 49 4.601 -2.327 4.581 1.00 0.00 H new ATOM 0 HA GLU A 49 5.504 -4.932 4.837 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.813 -2.977 7.052 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.944 -4.311 7.153 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.274 -3.204 5.307 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.209 -1.820 5.456 1.00 0.00 H new ATOM 804 N SER A 50 2.630 -4.377 6.351 1.00 0.00 N ATOM 805 CA SER A 50 1.442 -5.018 6.893 1.00 0.00 C ATOM 806 C SER A 50 0.872 -6.043 5.900 1.00 0.00 C ATOM 807 O SER A 50 0.367 -7.095 6.288 1.00 0.00 O ATOM 808 CB SER A 50 0.383 -3.957 7.236 1.00 0.00 C ATOM 809 OG SER A 50 -0.738 -4.530 7.885 1.00 0.00 O ATOM 0 H SER A 50 2.594 -3.358 6.363 1.00 0.00 H new ATOM 0 HA SER A 50 1.720 -5.549 7.804 1.00 0.00 H new ATOM 0 HB2 SER A 50 0.825 -3.195 7.878 1.00 0.00 H new ATOM 0 HB3 SER A 50 0.059 -3.457 6.323 1.00 0.00 H new ATOM 0 HG SER A 50 -1.391 -3.829 8.090 1.00 0.00 H new ATOM 815 N TYR A 51 0.996 -5.753 4.614 1.00 0.00 N ATOM 816 CA TYR A 51 0.484 -6.635 3.580 1.00 0.00 C ATOM 817 C TYR A 51 1.382 -7.871 3.455 1.00 0.00 C ATOM 818 O TYR A 51 0.904 -9.011 3.449 1.00 0.00 O ATOM 819 CB TYR A 51 0.399 -5.900 2.232 1.00 0.00 C ATOM 820 CG TYR A 51 -0.520 -6.563 1.217 1.00 0.00 C ATOM 821 CD1 TYR A 51 -0.338 -7.884 0.840 1.00 0.00 C ATOM 822 CD2 TYR A 51 -1.572 -5.865 0.645 1.00 0.00 C ATOM 823 CE1 TYR A 51 -1.172 -8.491 -0.075 1.00 0.00 C ATOM 824 CE2 TYR A 51 -2.418 -6.469 -0.274 1.00 0.00 C ATOM 825 CZ TYR A 51 -2.208 -7.782 -0.628 1.00 0.00 C ATOM 826 OH TYR A 51 -3.041 -8.392 -1.532 1.00 0.00 O ATOM 0 H TYR A 51 1.449 -4.910 4.262 1.00 0.00 H new ATOM 0 HA TYR A 51 -0.520 -6.952 3.860 1.00 0.00 H new ATOM 0 HB2 TYR A 51 0.053 -4.881 2.408 1.00 0.00 H new ATOM 0 HB3 TYR A 51 1.400 -5.828 1.806 1.00 0.00 H new ATOM 0 HD1 TYR A 51 0.474 -8.450 1.272 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -1.736 -4.833 0.919 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -1.010 -9.521 -0.355 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -3.235 -5.913 -0.708 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.917 -7.952 -1.518 1.00 0.00 H new ATOM 836 N CYS A 52 2.684 -7.649 3.373 1.00 0.00 N ATOM 837 CA CYS A 52 3.651 -8.737 3.245 1.00 0.00 C ATOM 838 C CYS A 52 3.669 -9.607 4.501 1.00 0.00 C ATOM 839 O CYS A 52 3.838 -10.813 4.435 1.00 0.00 O ATOM 840 CB CYS A 52 5.057 -8.169 2.964 1.00 0.00 C ATOM 841 SG CYS A 52 6.416 -9.340 3.206 1.00 0.00 S ATOM 0 H CYS A 52 3.102 -6.719 3.393 1.00 0.00 H new ATOM 0 HA CYS A 52 3.349 -9.364 2.406 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.088 -7.807 1.936 1.00 0.00 H new ATOM 0 HB3 CYS A 52 5.220 -7.307 3.611 1.00 0.00 H new ATOM 0 HG CYS A 52 7.546 -8.755 2.940 1.00 0.00 H new ATOM 847 N GLN A 53 3.490 -8.988 5.642 1.00 0.00 N ATOM 848 CA GLN A 53 3.500 -9.697 6.913 1.00 0.00 C ATOM 849 C GLN A 53 2.222 -10.514 7.103 1.00 0.00 C ATOM 850 O GLN A 53 2.239 -11.604 7.673 1.00 0.00 O ATOM 851 CB GLN A 53 3.679 -8.706 8.061 1.00 0.00 C ATOM 852 CG GLN A 53 4.980 -7.919 7.980 1.00 0.00 C ATOM 853 CD GLN A 53 6.202 -8.757 8.285 1.00 0.00 C ATOM 854 OE1 GLN A 53 6.803 -9.352 7.390 1.00 0.00 O ATOM 855 NE2 GLN A 53 6.582 -8.802 9.544 1.00 0.00 N ATOM 0 H GLN A 53 3.333 -7.983 5.724 1.00 0.00 H new ATOM 0 HA GLN A 53 4.339 -10.393 6.910 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.841 -8.009 8.064 1.00 0.00 H new ATOM 0 HB3 GLN A 53 3.648 -9.247 9.007 1.00 0.00 H new ATOM 0 HG2 GLN A 53 5.079 -7.494 6.981 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.936 -7.084 8.679 1.00 0.00 H new ATOM 0 HE21 GLN A 53 6.055 -8.294 10.254 1.00 0.00 H new ATOM 0 HE22 GLN A 53 7.404 -9.345 9.810 1.00 0.00 H new ATOM 864 N ARG A 54 1.116 -9.994 6.601 1.00 0.00 N ATOM 865 CA ARG A 54 -0.176 -10.644 6.759 1.00 0.00 C ATOM 866 C ARG A 54 -0.375 -11.738 5.713 1.00 0.00 C ATOM 867 O ARG A 54 -0.728 -12.869 6.036 1.00 0.00 O ATOM 868 CB ARG A 54 -1.287 -9.609 6.619 1.00 0.00 C ATOM 869 CG ARG A 54 -2.641 -10.052 7.146 1.00 0.00 C ATOM 870 CD ARG A 54 -2.686 -9.998 8.666 1.00 0.00 C ATOM 871 NE ARG A 54 -2.281 -8.682 9.172 1.00 0.00 N ATOM 872 CZ ARG A 54 -3.124 -7.677 9.444 1.00 0.00 C ATOM 873 NH1 ARG A 54 -4.433 -7.833 9.285 1.00 0.00 N ATOM 874 NH2 ARG A 54 -2.652 -6.515 9.879 1.00 0.00 N ATOM 0 H ARG A 54 1.085 -9.119 6.078 1.00 0.00 H new ATOM 0 HA ARG A 54 -0.208 -11.101 7.748 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -0.988 -8.702 7.144 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -1.391 -9.348 5.566 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -3.421 -9.412 6.734 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -2.850 -11.067 6.809 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -3.695 -10.225 9.009 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -2.029 -10.764 9.077 1.00 0.00 H new ATOM 0 HE ARG A 54 -1.286 -8.521 9.328 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -4.804 -8.723 8.953 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -5.068 -7.062 9.495 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -1.648 -6.388 10.006 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -3.293 -5.749 10.086 1.00 0.00 H new ATOM 888 N GLN A 55 -0.139 -11.397 4.455 1.00 0.00 N ATOM 889 CA GLN A 55 -0.377 -12.319 3.349 1.00 0.00 C ATOM 890 C GLN A 55 0.863 -13.128 2.986 1.00 0.00 C ATOM 891 O GLN A 55 0.776 -14.122 2.264 1.00 0.00 O ATOM 892 CB GLN A 55 -0.879 -11.554 2.120 1.00 0.00 C ATOM 893 CG GLN A 55 -2.366 -11.215 2.156 1.00 0.00 C ATOM 894 CD GLN A 55 -2.741 -10.159 3.184 1.00 0.00 C ATOM 895 OE1 GLN A 55 -1.865 -9.199 3.409 1.00 0.00 O flip ATOM 896 NE2 GLN A 55 -3.822 -10.201 3.761 1.00 0.00 N flip ATOM 0 H GLN A 55 0.219 -10.485 4.171 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.139 -13.024 3.681 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -0.310 -10.629 2.024 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -0.675 -12.147 1.229 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -2.672 -10.869 1.169 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -2.929 -12.125 2.364 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -4.477 -10.958 3.563 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -4.067 -9.479 4.439 1.00 0.00 H new ATOM 905 N GLY A 56 2.013 -12.706 3.476 1.00 0.00 N ATOM 906 CA GLY A 56 3.254 -13.410 3.185 1.00 0.00 C ATOM 907 C GLY A 56 3.594 -13.415 1.708 1.00 0.00 C ATOM 908 O GLY A 56 4.172 -14.373 1.195 1.00 0.00 O ATOM 0 H GLY A 56 2.117 -11.886 4.073 1.00 0.00 H new ATOM 0 HA2 GLY A 56 4.069 -12.944 3.739 1.00 0.00 H new ATOM 0 HA3 GLY A 56 3.175 -14.438 3.538 1.00 0.00 H new ATOM 912 N VAL A 57 3.233 -12.349 1.014 1.00 0.00 N ATOM 913 CA VAL A 57 3.504 -12.236 -0.409 1.00 0.00 C ATOM 914 C VAL A 57 4.498 -11.104 -0.679 1.00 0.00 C ATOM 915 O VAL A 57 4.506 -10.096 0.033 1.00 0.00 O ATOM 916 CB VAL A 57 2.203 -12.018 -1.231 1.00 0.00 C ATOM 917 CG1 VAL A 57 1.318 -13.255 -1.170 1.00 0.00 C ATOM 918 CG2 VAL A 57 1.442 -10.803 -0.732 1.00 0.00 C ATOM 0 H VAL A 57 2.749 -11.546 1.415 1.00 0.00 H new ATOM 0 HA VAL A 57 3.944 -13.180 -0.731 1.00 0.00 H new ATOM 0 HB VAL A 57 2.487 -11.842 -2.269 1.00 0.00 H new ATOM 0 HG11 VAL A 57 0.412 -13.083 -1.751 1.00 0.00 H new ATOM 0 HG12 VAL A 57 1.857 -14.109 -1.581 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.051 -13.460 -0.133 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.536 -10.673 -1.324 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.174 -10.946 0.315 1.00 0.00 H new ATOM 0 HG23 VAL A 57 2.069 -9.916 -0.828 1.00 0.00 H new ATOM 928 N PRO A 58 5.349 -11.267 -1.709 1.00 0.00 N ATOM 929 CA PRO A 58 6.400 -10.295 -2.044 1.00 0.00 C ATOM 930 C PRO A 58 5.854 -8.937 -2.491 1.00 0.00 C ATOM 931 O PRO A 58 5.364 -8.781 -3.604 1.00 0.00 O ATOM 932 CB PRO A 58 7.166 -10.969 -3.184 1.00 0.00 C ATOM 933 CG PRO A 58 6.203 -11.938 -3.770 1.00 0.00 C ATOM 934 CD PRO A 58 5.351 -12.415 -2.634 1.00 0.00 C ATOM 0 HA PRO A 58 7.014 -10.064 -1.173 1.00 0.00 H new ATOM 0 HB2 PRO A 58 7.494 -10.240 -3.925 1.00 0.00 H new ATOM 0 HB3 PRO A 58 8.060 -11.473 -2.816 1.00 0.00 H new ATOM 0 HG2 PRO A 58 5.595 -11.465 -4.541 1.00 0.00 H new ATOM 0 HG3 PRO A 58 6.726 -12.770 -4.241 1.00 0.00 H new ATOM 0 HD2 PRO A 58 4.343 -12.667 -2.965 1.00 0.00 H new ATOM 0 HD3 PRO A 58 5.766 -13.308 -2.167 1.00 0.00 H new ATOM 942 N MET A 59 5.950 -7.955 -1.607 1.00 0.00 N ATOM 943 CA MET A 59 5.457 -6.600 -1.867 1.00 0.00 C ATOM 944 C MET A 59 6.279 -5.846 -2.906 1.00 0.00 C ATOM 945 O MET A 59 5.901 -4.761 -3.334 1.00 0.00 O ATOM 946 CB MET A 59 5.358 -5.799 -0.569 1.00 0.00 C ATOM 947 CG MET A 59 4.128 -6.123 0.264 1.00 0.00 C ATOM 948 SD MET A 59 2.584 -5.768 -0.589 1.00 0.00 S ATOM 949 CE MET A 59 2.201 -7.362 -1.311 1.00 0.00 C ATOM 0 H MET A 59 6.372 -8.070 -0.686 1.00 0.00 H new ATOM 0 HA MET A 59 4.460 -6.715 -2.291 1.00 0.00 H new ATOM 0 HB2 MET A 59 6.249 -5.985 0.030 1.00 0.00 H new ATOM 0 HB3 MET A 59 5.352 -4.736 -0.809 1.00 0.00 H new ATOM 0 HG2 MET A 59 4.150 -7.178 0.539 1.00 0.00 H new ATOM 0 HG3 MET A 59 4.164 -5.551 1.191 1.00 0.00 H new ATOM 0 HE1 MET A 59 1.408 -7.246 -2.050 1.00 0.00 H new ATOM 0 HE2 MET A 59 3.091 -7.766 -1.794 1.00 0.00 H new ATOM 0 HE3 MET A 59 1.870 -8.046 -0.529 1.00 0.00 H new ATOM 959 N ASN A 60 7.406 -6.397 -3.298 1.00 0.00 N ATOM 960 CA ASN A 60 8.255 -5.743 -4.284 1.00 0.00 C ATOM 961 C ASN A 60 7.977 -6.266 -5.690 1.00 0.00 C ATOM 962 O ASN A 60 8.235 -5.582 -6.684 1.00 0.00 O ATOM 963 CB ASN A 60 9.721 -5.913 -3.924 1.00 0.00 C ATOM 964 CG ASN A 60 10.068 -5.168 -2.652 1.00 0.00 C ATOM 965 OD1 ASN A 60 10.516 -4.023 -2.686 1.00 0.00 O ATOM 966 ND2 ASN A 60 9.845 -5.806 -1.521 1.00 0.00 N ATOM 0 H ASN A 60 7.759 -7.290 -2.955 1.00 0.00 H new ATOM 0 HA ASN A 60 8.020 -4.679 -4.275 1.00 0.00 H new ATOM 0 HB2 ASN A 60 9.946 -6.972 -3.800 1.00 0.00 H new ATOM 0 HB3 ASN A 60 10.343 -5.549 -4.742 1.00 0.00 H new ATOM 0 HD21 ASN A 60 10.045 -5.350 -0.631 1.00 0.00 H new ATOM 0 HD22 ASN A 60 9.472 -6.755 -1.536 1.00 0.00 H new ATOM 973 N SER A 61 7.484 -7.504 -5.771 1.00 0.00 N ATOM 974 CA SER A 61 7.114 -8.116 -7.051 1.00 0.00 C ATOM 975 C SER A 61 5.954 -7.369 -7.720 1.00 0.00 C ATOM 976 O SER A 61 5.770 -7.440 -8.932 1.00 0.00 O ATOM 977 CB SER A 61 6.755 -9.586 -6.851 1.00 0.00 C ATOM 978 OG SER A 61 7.842 -10.296 -6.277 1.00 0.00 O ATOM 0 H SER A 61 7.331 -8.105 -4.962 1.00 0.00 H new ATOM 0 HA SER A 61 7.977 -8.048 -7.714 1.00 0.00 H new ATOM 0 HB2 SER A 61 5.880 -9.667 -6.206 1.00 0.00 H new ATOM 0 HB3 SER A 61 6.487 -10.033 -7.808 1.00 0.00 H new ATOM 0 HG SER A 61 7.591 -11.236 -6.155 1.00 0.00 H new ATOM 984 N LEU A 62 5.161 -6.685 -6.928 1.00 0.00 N ATOM 985 CA LEU A 62 4.077 -5.883 -7.440 1.00 0.00 C ATOM 986 C LEU A 62 4.198 -4.443 -6.936 1.00 0.00 C ATOM 987 O LEU A 62 5.013 -4.150 -6.067 1.00 0.00 O ATOM 988 CB LEU A 62 2.689 -6.494 -7.094 1.00 0.00 C ATOM 989 CG LEU A 62 2.488 -7.172 -5.712 1.00 0.00 C ATOM 990 CD1 LEU A 62 3.121 -8.551 -5.674 1.00 0.00 C ATOM 991 CD2 LEU A 62 3.006 -6.302 -4.574 1.00 0.00 C ATOM 0 H LEU A 62 5.250 -6.670 -5.912 1.00 0.00 H new ATOM 0 HA LEU A 62 4.151 -5.873 -8.527 1.00 0.00 H new ATOM 0 HB2 LEU A 62 1.949 -5.699 -7.181 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.455 -7.233 -7.860 1.00 0.00 H new ATOM 0 HG LEU A 62 1.414 -7.292 -5.569 1.00 0.00 H new ATOM 0 HD11 LEU A 62 2.962 -8.997 -4.692 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.666 -9.182 -6.438 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.191 -8.466 -5.865 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.847 -6.812 -3.624 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.071 -6.118 -4.713 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.471 -5.352 -4.570 1.00 0.00 H new ATOM 1003 N ARG A 63 3.405 -3.542 -7.483 1.00 0.00 N ATOM 1004 CA ARG A 63 3.447 -2.149 -7.061 1.00 0.00 C ATOM 1005 C ARG A 63 2.067 -1.662 -6.650 1.00 0.00 C ATOM 1006 O ARG A 63 1.058 -2.281 -6.971 1.00 0.00 O ATOM 1007 CB ARG A 63 4.055 -1.222 -8.140 1.00 0.00 C ATOM 1008 CG ARG A 63 3.335 -1.223 -9.486 1.00 0.00 C ATOM 1009 CD ARG A 63 3.768 -2.390 -10.355 1.00 0.00 C ATOM 1010 NE ARG A 63 3.139 -2.349 -11.679 1.00 0.00 N ATOM 1011 CZ ARG A 63 3.708 -1.828 -12.770 1.00 0.00 C ATOM 1012 NH1 ARG A 63 4.918 -1.288 -12.702 1.00 0.00 N ATOM 1013 NH2 ARG A 63 3.061 -1.848 -13.927 1.00 0.00 N ATOM 0 H ARG A 63 2.726 -3.745 -8.217 1.00 0.00 H new ATOM 0 HA ARG A 63 4.105 -2.104 -6.193 1.00 0.00 H new ATOM 0 HB2 ARG A 63 4.067 -0.203 -7.754 1.00 0.00 H new ATOM 0 HB3 ARG A 63 5.093 -1.513 -8.302 1.00 0.00 H new ATOM 0 HG2 ARG A 63 2.258 -1.271 -9.322 1.00 0.00 H new ATOM 0 HG3 ARG A 63 3.537 -0.287 -10.007 1.00 0.00 H new ATOM 0 HD2 ARG A 63 4.852 -2.376 -10.468 1.00 0.00 H new ATOM 0 HD3 ARG A 63 3.511 -3.326 -9.860 1.00 0.00 H new ATOM 0 HE ARG A 63 2.204 -2.745 -11.774 1.00 0.00 H new ATOM 0 HH11 ARG A 63 5.419 -1.269 -11.814 1.00 0.00 H new ATOM 0 HH12 ARG A 63 5.347 -0.892 -13.538 1.00 0.00 H new ATOM 0 HH21 ARG A 63 2.130 -2.261 -13.984 1.00 0.00 H new ATOM 0 HH22 ARG A 63 3.494 -1.451 -14.761 1.00 0.00 H new ATOM 1027 N PHE A 64 2.024 -0.528 -5.969 1.00 0.00 N ATOM 1028 CA PHE A 64 0.778 0.007 -5.444 1.00 0.00 C ATOM 1029 C PHE A 64 0.402 1.279 -6.165 1.00 0.00 C ATOM 1030 O PHE A 64 1.065 2.312 -6.025 1.00 0.00 O ATOM 1031 CB PHE A 64 0.895 0.274 -3.943 1.00 0.00 C ATOM 1032 CG PHE A 64 0.853 -0.961 -3.090 1.00 0.00 C ATOM 1033 CD1 PHE A 64 1.825 -1.942 -3.207 1.00 0.00 C ATOM 1034 CD2 PHE A 64 -0.158 -1.137 -2.161 1.00 0.00 C ATOM 1035 CE1 PHE A 64 1.788 -3.067 -2.418 1.00 0.00 C ATOM 1036 CE2 PHE A 64 -0.199 -2.263 -1.370 1.00 0.00 C ATOM 1037 CZ PHE A 64 0.772 -3.229 -1.496 1.00 0.00 C ATOM 0 H PHE A 64 2.844 0.043 -5.766 1.00 0.00 H new ATOM 0 HA PHE A 64 -0.004 -0.735 -5.607 1.00 0.00 H new ATOM 0 HB2 PHE A 64 1.829 0.802 -3.752 1.00 0.00 H new ATOM 0 HB3 PHE A 64 0.086 0.938 -3.640 1.00 0.00 H new ATOM 0 HD1 PHE A 64 2.621 -1.821 -3.927 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -0.923 -0.382 -2.056 1.00 0.00 H new ATOM 0 HE1 PHE A 64 2.552 -3.823 -2.519 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -0.994 -2.388 -0.650 1.00 0.00 H new ATOM 0 HZ PHE A 64 0.740 -4.112 -0.875 1.00 0.00 H new ATOM 1047 N LEU A 65 -0.642 1.205 -6.951 1.00 0.00 N ATOM 1048 CA LEU A 65 -1.103 2.346 -7.698 1.00 0.00 C ATOM 1049 C LEU A 65 -2.528 2.695 -7.304 1.00 0.00 C ATOM 1050 O LEU A 65 -3.369 1.827 -7.098 1.00 0.00 O ATOM 1051 CB LEU A 65 -1.010 2.083 -9.206 1.00 0.00 C ATOM 1052 CG LEU A 65 0.314 1.485 -9.704 1.00 0.00 C ATOM 1053 CD1 LEU A 65 0.274 1.294 -11.207 1.00 0.00 C ATOM 1054 CD2 LEU A 65 1.487 2.368 -9.314 1.00 0.00 C ATOM 0 H LEU A 65 -1.193 0.358 -7.090 1.00 0.00 H new ATOM 0 HA LEU A 65 -0.460 3.194 -7.461 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -1.819 1.409 -9.488 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -1.181 3.023 -9.730 1.00 0.00 H new ATOM 0 HG LEU A 65 0.448 0.512 -9.231 1.00 0.00 H new ATOM 0 HD11 LEU A 65 1.219 0.869 -11.545 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -0.541 0.618 -11.466 1.00 0.00 H new ATOM 0 HD13 LEU A 65 0.115 2.257 -11.692 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.414 1.924 -9.678 1.00 0.00 H new ATOM 0 HD22 LEU A 65 1.361 3.357 -9.756 1.00 0.00 H new ATOM 0 HD23 LEU A 65 1.529 2.458 -8.229 1.00 0.00 H new ATOM 1066 N PHE A 66 -2.792 3.964 -7.189 1.00 0.00 N ATOM 1067 CA PHE A 66 -4.101 4.443 -6.803 1.00 0.00 C ATOM 1068 C PHE A 66 -4.721 5.240 -7.922 1.00 0.00 C ATOM 1069 O PHE A 66 -4.304 6.348 -8.187 1.00 0.00 O ATOM 1070 CB PHE A 66 -4.000 5.302 -5.539 1.00 0.00 C ATOM 1071 CG PHE A 66 -5.249 6.074 -5.220 1.00 0.00 C ATOM 1072 CD1 PHE A 66 -6.489 5.462 -5.261 1.00 0.00 C ATOM 1073 CD2 PHE A 66 -5.179 7.415 -4.884 1.00 0.00 C ATOM 1074 CE1 PHE A 66 -7.630 6.168 -4.977 1.00 0.00 C ATOM 1075 CE2 PHE A 66 -6.321 8.129 -4.597 1.00 0.00 C ATOM 1076 CZ PHE A 66 -7.549 7.505 -4.644 1.00 0.00 C ATOM 0 H PHE A 66 -2.109 4.703 -7.359 1.00 0.00 H new ATOM 0 HA PHE A 66 -4.736 3.582 -6.594 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -3.758 4.658 -4.694 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -3.172 6.002 -5.654 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -6.559 4.416 -5.520 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -4.218 7.907 -4.847 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -8.592 5.678 -5.014 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -6.255 9.175 -4.336 1.00 0.00 H new ATOM 0 HZ PHE A 66 -8.447 8.062 -4.420 1.00 0.00 H new ATOM 1086 N GLU A 67 -5.708 4.654 -8.601 1.00 0.00 N ATOM 1087 CA GLU A 67 -6.446 5.312 -9.705 1.00 0.00 C ATOM 1088 C GLU A 67 -5.506 6.009 -10.721 1.00 0.00 C ATOM 1089 O GLU A 67 -5.887 6.974 -11.385 1.00 0.00 O ATOM 1090 CB GLU A 67 -7.497 6.315 -9.151 1.00 0.00 C ATOM 1091 CG GLU A 67 -6.916 7.562 -8.486 1.00 0.00 C ATOM 1092 CD GLU A 67 -7.929 8.673 -8.329 1.00 0.00 C ATOM 1093 OE1 GLU A 67 -8.816 8.570 -7.456 1.00 0.00 O ATOM 1094 OE2 GLU A 67 -7.840 9.663 -9.085 1.00 0.00 O ATOM 0 H GLU A 67 -6.027 3.705 -8.407 1.00 0.00 H new ATOM 0 HA GLU A 67 -6.966 4.522 -10.246 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -8.145 6.627 -9.970 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -8.126 5.796 -8.427 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -6.523 7.295 -7.505 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -6.076 7.925 -9.078 1.00 0.00 H new ATOM 1101 N GLY A 68 -4.295 5.490 -10.875 1.00 0.00 N ATOM 1102 CA GLY A 68 -3.335 6.104 -11.776 1.00 0.00 C ATOM 1103 C GLY A 68 -2.247 6.869 -11.034 1.00 0.00 C ATOM 1104 O GLY A 68 -1.482 7.625 -11.631 1.00 0.00 O ATOM 0 H GLY A 68 -3.959 4.656 -10.394 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -2.876 5.332 -12.393 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -3.857 6.783 -12.450 1.00 0.00 H new ATOM 1108 N GLN A 69 -2.191 6.692 -9.730 1.00 0.00 N ATOM 1109 CA GLN A 69 -1.176 7.312 -8.903 1.00 0.00 C ATOM 1110 C GLN A 69 -0.177 6.262 -8.510 1.00 0.00 C ATOM 1111 O GLN A 69 -0.547 5.139 -8.220 1.00 0.00 O ATOM 1112 CB GLN A 69 -1.807 7.906 -7.636 1.00 0.00 C ATOM 1113 CG GLN A 69 -2.771 9.055 -7.885 1.00 0.00 C ATOM 1114 CD GLN A 69 -2.097 10.417 -7.899 1.00 0.00 C ATOM 1115 OE1 GLN A 69 -0.833 10.461 -8.271 1.00 0.00 O flip ATOM 1116 NE2 GLN A 69 -2.714 11.422 -7.565 1.00 0.00 N flip ATOM 0 H GLN A 69 -2.851 6.112 -9.212 1.00 0.00 H new ATOM 0 HA GLN A 69 -0.693 8.113 -9.462 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -2.336 7.115 -7.105 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -1.010 8.254 -6.979 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -3.274 8.897 -8.839 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -3.541 9.047 -7.114 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -3.692 11.350 -7.283 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -2.250 12.330 -7.569 1.00 0.00 H new ATOM 1125 N ARG A 70 1.076 6.601 -8.499 1.00 0.00 N ATOM 1126 CA ARG A 70 2.083 5.651 -8.134 1.00 0.00 C ATOM 1127 C ARG A 70 2.583 5.910 -6.729 1.00 0.00 C ATOM 1128 O ARG A 70 3.039 7.009 -6.386 1.00 0.00 O ATOM 1129 CB ARG A 70 3.217 5.620 -9.155 1.00 0.00 C ATOM 1130 CG ARG A 70 3.902 6.943 -9.389 1.00 0.00 C ATOM 1131 CD ARG A 70 4.847 6.843 -10.559 1.00 0.00 C ATOM 1132 NE ARG A 70 5.598 8.080 -10.768 1.00 0.00 N ATOM 1133 CZ ARG A 70 6.162 8.435 -11.927 1.00 0.00 C ATOM 1134 NH1 ARG A 70 6.053 7.650 -12.995 1.00 0.00 N ATOM 1135 NH2 ARG A 70 6.836 9.572 -12.014 1.00 0.00 N ATOM 0 H ARG A 70 1.426 7.529 -8.739 1.00 0.00 H new ATOM 0 HA ARG A 70 1.632 4.659 -8.139 1.00 0.00 H new ATOM 0 HB2 ARG A 70 3.962 4.896 -8.826 1.00 0.00 H new ATOM 0 HB3 ARG A 70 2.821 5.260 -10.105 1.00 0.00 H new ATOM 0 HG2 ARG A 70 3.158 7.717 -9.579 1.00 0.00 H new ATOM 0 HG3 ARG A 70 4.450 7.240 -8.495 1.00 0.00 H new ATOM 0 HD2 ARG A 70 5.543 6.021 -10.393 1.00 0.00 H new ATOM 0 HD3 ARG A 70 4.283 6.606 -11.461 1.00 0.00 H new ATOM 0 HE ARG A 70 5.698 8.715 -9.976 1.00 0.00 H new ATOM 0 HH11 ARG A 70 5.537 6.772 -12.932 1.00 0.00 H new ATOM 0 HH12 ARG A 70 6.485 7.926 -13.877 1.00 0.00 H new ATOM 0 HH21 ARG A 70 6.925 10.176 -11.197 1.00 0.00 H new ATOM 0 HH22 ARG A 70 7.267 9.843 -12.898 1.00 0.00 H new ATOM 1149 N ILE A 71 2.460 4.910 -5.900 1.00 0.00 N ATOM 1150 CA ILE A 71 2.849 5.012 -4.523 1.00 0.00 C ATOM 1151 C ILE A 71 4.103 4.185 -4.263 1.00 0.00 C ATOM 1152 O ILE A 71 4.038 2.970 -4.001 1.00 0.00 O ATOM 1153 CB ILE A 71 1.705 4.550 -3.564 1.00 0.00 C ATOM 1154 CG1 ILE A 71 0.481 5.496 -3.641 1.00 0.00 C ATOM 1155 CG2 ILE A 71 2.206 4.458 -2.129 1.00 0.00 C ATOM 1156 CD1 ILE A 71 -0.345 5.378 -4.911 1.00 0.00 C ATOM 0 H ILE A 71 2.085 3.998 -6.163 1.00 0.00 H new ATOM 0 HA ILE A 71 3.058 6.062 -4.320 1.00 0.00 H new ATOM 0 HB ILE A 71 1.388 3.560 -3.891 1.00 0.00 H new ATOM 0 HG12 ILE A 71 -0.165 5.299 -2.786 1.00 0.00 H new ATOM 0 HG13 ILE A 71 0.830 6.524 -3.547 1.00 0.00 H new ATOM 0 HG21 ILE A 71 1.392 4.135 -1.480 1.00 0.00 H new ATOM 0 HG22 ILE A 71 3.022 3.738 -2.074 1.00 0.00 H new ATOM 0 HG23 ILE A 71 2.562 5.436 -1.805 1.00 0.00 H new ATOM 0 HD11 ILE A 71 -1.178 6.080 -4.870 1.00 0.00 H new ATOM 0 HD12 ILE A 71 0.280 5.607 -5.774 1.00 0.00 H new ATOM 0 HD13 ILE A 71 -0.730 4.362 -5.001 1.00 0.00 H new ATOM 1168 N ALA A 72 5.253 4.824 -4.349 1.00 0.00 N ATOM 1169 CA ALA A 72 6.495 4.134 -4.112 1.00 0.00 C ATOM 1170 C ALA A 72 6.968 4.359 -2.687 1.00 0.00 C ATOM 1171 O ALA A 72 7.828 5.199 -2.428 1.00 0.00 O ATOM 1172 CB ALA A 72 7.555 4.572 -5.113 1.00 0.00 C ATOM 0 H ALA A 72 5.348 5.813 -4.580 1.00 0.00 H new ATOM 0 HA ALA A 72 6.325 3.066 -4.248 1.00 0.00 H new ATOM 0 HB1 ALA A 72 8.485 4.038 -4.915 1.00 0.00 H new ATOM 0 HB2 ALA A 72 7.215 4.347 -6.124 1.00 0.00 H new ATOM 0 HB3 ALA A 72 7.725 5.644 -5.017 1.00 0.00 H new ATOM 1178 N ASP A 73 6.338 3.630 -1.764 1.00 0.00 N ATOM 1179 CA ASP A 73 6.693 3.595 -0.327 1.00 0.00 C ATOM 1180 C ASP A 73 7.016 4.964 0.282 1.00 0.00 C ATOM 1181 O ASP A 73 7.831 5.064 1.193 1.00 0.00 O ATOM 1182 CB ASP A 73 7.855 2.630 -0.104 1.00 0.00 C ATOM 1183 CG ASP A 73 7.490 1.218 -0.477 1.00 0.00 C ATOM 1184 OD1 ASP A 73 6.341 0.814 -0.201 1.00 0.00 O ATOM 1185 OD2 ASP A 73 8.331 0.515 -1.076 1.00 0.00 O ATOM 0 H ASP A 73 5.546 3.029 -1.992 1.00 0.00 H new ATOM 0 HA ASP A 73 5.801 3.248 0.194 1.00 0.00 H new ATOM 0 HB2 ASP A 73 8.713 2.952 -0.695 1.00 0.00 H new ATOM 0 HB3 ASP A 73 8.158 2.662 0.942 1.00 0.00 H new ATOM 1190 N ASN A 74 6.357 6.011 -0.178 1.00 0.00 N ATOM 1191 CA ASN A 74 6.621 7.339 0.330 1.00 0.00 C ATOM 1192 C ASN A 74 5.408 8.242 0.161 1.00 0.00 C ATOM 1193 O ASN A 74 5.187 9.155 0.955 1.00 0.00 O ATOM 1194 CB ASN A 74 7.858 7.936 -0.359 1.00 0.00 C ATOM 1195 CG ASN A 74 7.839 9.443 -0.402 1.00 0.00 C ATOM 1196 OD1 ASN A 74 8.276 10.111 0.531 1.00 0.00 O ATOM 1197 ND2 ASN A 74 7.340 9.985 -1.494 1.00 0.00 N ATOM 0 H ASN A 74 5.638 5.966 -0.900 1.00 0.00 H new ATOM 0 HA ASN A 74 6.826 7.264 1.398 1.00 0.00 H new ATOM 0 HB2 ASN A 74 8.754 7.604 0.165 1.00 0.00 H new ATOM 0 HB3 ASN A 74 7.922 7.550 -1.376 1.00 0.00 H new ATOM 0 HD21 ASN A 74 7.305 11.000 -1.590 1.00 0.00 H new ATOM 0 HD22 ASN A 74 6.988 9.390 -2.244 1.00 0.00 H new ATOM 1204 N HIS A 75 4.611 7.986 -0.874 1.00 0.00 N ATOM 1205 CA HIS A 75 3.416 8.771 -1.116 1.00 0.00 C ATOM 1206 C HIS A 75 2.477 8.665 0.084 1.00 0.00 C ATOM 1207 O HIS A 75 2.392 7.619 0.731 1.00 0.00 O ATOM 1208 CB HIS A 75 2.714 8.301 -2.392 1.00 0.00 C ATOM 1209 CG HIS A 75 2.268 9.427 -3.275 1.00 0.00 C ATOM 1210 ND1 HIS A 75 2.489 9.459 -4.636 1.00 0.00 N ATOM 1211 CD2 HIS A 75 1.603 10.568 -2.982 1.00 0.00 C ATOM 1212 CE1 HIS A 75 1.982 10.571 -5.134 1.00 0.00 C ATOM 1213 NE2 HIS A 75 1.441 11.258 -4.152 1.00 0.00 N ATOM 0 H HIS A 75 4.775 7.243 -1.553 1.00 0.00 H new ATOM 0 HA HIS A 75 3.700 9.815 -1.251 1.00 0.00 H new ATOM 0 HB2 HIS A 75 3.390 7.655 -2.953 1.00 0.00 H new ATOM 0 HB3 HIS A 75 1.848 7.697 -2.120 1.00 0.00 H new ATOM 0 HD1 HIS A 75 2.969 8.737 -5.173 1.00 0.00 H new ATOM 0 HD2 HIS A 75 1.263 10.877 -2.005 1.00 0.00 H new ATOM 0 HE1 HIS A 75 2.007 10.867 -6.172 1.00 0.00 H new ATOM 1222 N THR A 76 1.781 9.742 0.380 1.00 0.00 N ATOM 1223 CA THR A 76 0.929 9.804 1.549 1.00 0.00 C ATOM 1224 C THR A 76 -0.549 9.821 1.153 1.00 0.00 C ATOM 1225 O THR A 76 -0.897 10.259 0.051 1.00 0.00 O ATOM 1226 CB THR A 76 1.261 11.057 2.397 1.00 0.00 C ATOM 1227 OG1 THR A 76 1.119 12.232 1.606 1.00 0.00 O ATOM 1228 CG2 THR A 76 2.682 10.990 2.930 1.00 0.00 C ATOM 0 H THR A 76 1.789 10.595 -0.179 1.00 0.00 H new ATOM 0 HA THR A 76 1.116 8.911 2.145 1.00 0.00 H new ATOM 0 HB THR A 76 0.567 11.088 3.237 1.00 0.00 H new ATOM 0 HG1 THR A 76 1.924 12.359 1.062 1.00 0.00 H new ATOM 0 HG21 THR A 76 2.891 11.881 3.522 1.00 0.00 H new ATOM 0 HG22 THR A 76 2.795 10.104 3.555 1.00 0.00 H new ATOM 0 HG23 THR A 76 3.381 10.937 2.096 1.00 0.00 H new ATOM 1236 N PRO A 77 -1.438 9.365 2.058 1.00 0.00 N ATOM 1237 CA PRO A 77 -2.885 9.288 1.796 1.00 0.00 C ATOM 1238 C PRO A 77 -3.511 10.664 1.616 1.00 0.00 C ATOM 1239 O PRO A 77 -4.516 10.827 0.921 1.00 0.00 O ATOM 1240 CB PRO A 77 -3.447 8.604 3.059 1.00 0.00 C ATOM 1241 CG PRO A 77 -2.428 8.862 4.113 1.00 0.00 C ATOM 1242 CD PRO A 77 -1.102 8.900 3.417 1.00 0.00 C ATOM 0 HA PRO A 77 -3.102 8.750 0.873 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -4.417 9.018 3.336 1.00 0.00 H new ATOM 0 HB3 PRO A 77 -3.591 7.535 2.900 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -2.626 9.805 4.623 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -2.447 8.079 4.871 1.00 0.00 H new ATOM 0 HD2 PRO A 77 -0.408 9.579 3.913 1.00 0.00 H new ATOM 0 HD3 PRO A 77 -0.630 7.918 3.400 1.00 0.00 H new ATOM 1250 N LYS A 78 -2.890 11.660 2.213 1.00 0.00 N ATOM 1251 CA LYS A 78 -3.391 13.019 2.159 1.00 0.00 C ATOM 1252 C LYS A 78 -2.979 13.668 0.851 1.00 0.00 C ATOM 1253 O LYS A 78 -3.690 14.493 0.291 1.00 0.00 O ATOM 1254 CB LYS A 78 -2.835 13.816 3.350 1.00 0.00 C ATOM 1255 CG LYS A 78 -1.320 14.002 3.313 1.00 0.00 C ATOM 1256 CD LYS A 78 -0.951 15.358 2.755 1.00 0.00 C ATOM 1257 CE LYS A 78 0.537 15.479 2.526 1.00 0.00 C ATOM 1258 NZ LYS A 78 0.890 16.733 1.798 1.00 0.00 N ATOM 0 H LYS A 78 -2.028 11.552 2.747 1.00 0.00 H new ATOM 0 HA LYS A 78 -4.480 13.009 2.215 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -3.312 14.796 3.374 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -3.107 13.307 4.275 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -0.913 13.896 4.319 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -0.869 13.219 2.703 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -1.479 15.521 1.815 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -1.278 16.137 3.444 1.00 0.00 H new ATOM 0 HE2 LYS A 78 1.054 15.459 3.485 1.00 0.00 H new ATOM 0 HE3 LYS A 78 0.887 14.618 1.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 1.923 16.853 1.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 0.545 16.675 0.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 0.448 17.546 2.273 1.00 0.00 H new ATOM 1272 N GLU A 79 -1.826 13.259 0.359 1.00 0.00 N ATOM 1273 CA GLU A 79 -1.259 13.807 -0.844 1.00 0.00 C ATOM 1274 C GLU A 79 -2.007 13.297 -2.050 1.00 0.00 C ATOM 1275 O GLU A 79 -2.189 13.999 -3.040 1.00 0.00 O ATOM 1276 CB GLU A 79 0.188 13.373 -0.941 1.00 0.00 C ATOM 1277 CG GLU A 79 1.022 14.207 -1.868 1.00 0.00 C ATOM 1278 CD GLU A 79 1.450 15.500 -1.211 1.00 0.00 C ATOM 1279 OE1 GLU A 79 0.586 16.348 -0.938 1.00 0.00 O ATOM 1280 OE2 GLU A 79 2.651 15.654 -0.923 1.00 0.00 O ATOM 0 H GLU A 79 -1.257 12.531 0.791 1.00 0.00 H new ATOM 0 HA GLU A 79 -1.330 14.894 -0.814 1.00 0.00 H new ATOM 0 HB2 GLU A 79 0.632 13.403 0.054 1.00 0.00 H new ATOM 0 HB3 GLU A 79 0.222 12.336 -1.274 1.00 0.00 H new ATOM 0 HG2 GLU A 79 1.903 13.643 -2.174 1.00 0.00 H new ATOM 0 HG3 GLU A 79 0.455 14.427 -2.772 1.00 0.00 H new ATOM 1287 N LEU A 80 -2.438 12.057 -1.960 1.00 0.00 N ATOM 1288 CA LEU A 80 -3.148 11.403 -3.039 1.00 0.00 C ATOM 1289 C LEU A 80 -4.563 11.928 -3.174 1.00 0.00 C ATOM 1290 O LEU A 80 -5.235 11.671 -4.170 1.00 0.00 O ATOM 1291 CB LEU A 80 -3.175 9.910 -2.784 1.00 0.00 C ATOM 1292 CG LEU A 80 -1.815 9.234 -2.739 1.00 0.00 C ATOM 1293 CD1 LEU A 80 -1.916 7.915 -2.011 1.00 0.00 C ATOM 1294 CD2 LEU A 80 -1.286 9.022 -4.146 1.00 0.00 C ATOM 0 H LEU A 80 -2.306 11.472 -1.135 1.00 0.00 H new ATOM 0 HA LEU A 80 -2.626 11.615 -3.972 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -3.684 9.729 -1.837 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -3.772 9.436 -3.563 1.00 0.00 H new ATOM 0 HG LEU A 80 -1.119 9.878 -2.201 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -0.936 7.438 -1.984 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -2.264 8.087 -0.992 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -2.621 7.266 -2.530 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -0.311 8.537 -4.099 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -1.978 8.392 -4.704 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -1.188 9.985 -4.647 1.00 0.00 H new ATOM 1306 N GLY A 81 -5.028 12.671 -2.177 1.00 0.00 N ATOM 1307 CA GLY A 81 -6.366 13.199 -2.252 1.00 0.00 C ATOM 1308 C GLY A 81 -7.416 12.167 -1.899 1.00 0.00 C ATOM 1309 O GLY A 81 -8.587 12.328 -2.237 1.00 0.00 O ATOM 0 H GLY A 81 -4.508 12.912 -1.333 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -6.456 14.050 -1.577 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -6.551 13.571 -3.260 1.00 0.00 H new ATOM 1313 N MET A 82 -7.024 11.102 -1.210 1.00 0.00 N ATOM 1314 CA MET A 82 -7.960 10.024 -0.926 1.00 0.00 C ATOM 1315 C MET A 82 -8.418 10.076 0.532 1.00 0.00 C ATOM 1316 O MET A 82 -7.918 10.885 1.319 1.00 0.00 O ATOM 1317 CB MET A 82 -7.366 8.657 -1.282 1.00 0.00 C ATOM 1318 CG MET A 82 -6.218 8.197 -0.408 1.00 0.00 C ATOM 1319 SD MET A 82 -5.518 6.641 -0.994 1.00 0.00 S ATOM 1320 CE MET A 82 -4.435 6.211 0.354 1.00 0.00 C ATOM 0 H MET A 82 -6.082 10.963 -0.844 1.00 0.00 H new ATOM 0 HA MET A 82 -8.837 10.165 -1.557 1.00 0.00 H new ATOM 0 HB2 MET A 82 -8.159 7.911 -1.232 1.00 0.00 H new ATOM 0 HB3 MET A 82 -7.023 8.688 -2.316 1.00 0.00 H new ATOM 0 HG2 MET A 82 -5.442 8.963 -0.393 1.00 0.00 H new ATOM 0 HG3 MET A 82 -6.567 8.076 0.618 1.00 0.00 H new ATOM 0 HE1 MET A 82 -4.396 5.127 0.458 1.00 0.00 H new ATOM 0 HE2 MET A 82 -3.434 6.593 0.152 1.00 0.00 H new ATOM 0 HE3 MET A 82 -4.812 6.650 1.278 1.00 0.00 H new ATOM 1330 N GLU A 83 -9.359 9.220 0.894 1.00 0.00 N ATOM 1331 CA GLU A 83 -9.936 9.221 2.238 1.00 0.00 C ATOM 1332 C GLU A 83 -10.137 7.802 2.750 1.00 0.00 C ATOM 1333 O GLU A 83 -9.539 6.861 2.242 1.00 0.00 O ATOM 1334 CB GLU A 83 -11.265 9.980 2.237 1.00 0.00 C ATOM 1335 CG GLU A 83 -11.101 11.479 2.233 1.00 0.00 C ATOM 1336 CD GLU A 83 -12.417 12.201 2.310 1.00 0.00 C ATOM 1337 OE1 GLU A 83 -12.994 12.270 3.414 1.00 0.00 O ATOM 1338 OE2 GLU A 83 -12.888 12.697 1.271 1.00 0.00 O ATOM 0 H GLU A 83 -9.745 8.508 0.274 1.00 0.00 H new ATOM 0 HA GLU A 83 -9.239 9.724 2.909 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -11.843 9.683 1.362 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -11.842 9.688 3.114 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -10.477 11.776 3.076 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -10.576 11.782 1.327 1.00 0.00 H new ATOM 1345 N GLU A 84 -10.955 7.644 3.787 1.00 0.00 N ATOM 1346 CA GLU A 84 -11.223 6.324 4.331 1.00 0.00 C ATOM 1347 C GLU A 84 -12.084 5.508 3.369 1.00 0.00 C ATOM 1348 O GLU A 84 -12.782 6.062 2.515 1.00 0.00 O ATOM 1349 CB GLU A 84 -11.883 6.408 5.712 1.00 0.00 C ATOM 1350 CG GLU A 84 -13.321 6.878 5.702 1.00 0.00 C ATOM 1351 CD GLU A 84 -13.929 6.857 7.084 1.00 0.00 C ATOM 1352 OE1 GLU A 84 -14.248 5.755 7.580 1.00 0.00 O ATOM 1353 OE2 GLU A 84 -14.087 7.936 7.682 1.00 0.00 O ATOM 0 H GLU A 84 -11.438 8.408 4.261 1.00 0.00 H new ATOM 0 HA GLU A 84 -10.266 5.817 4.453 1.00 0.00 H new ATOM 0 HB2 GLU A 84 -11.841 5.424 6.180 1.00 0.00 H new ATOM 0 HB3 GLU A 84 -11.299 7.084 6.337 1.00 0.00 H new ATOM 0 HG2 GLU A 84 -13.370 7.890 5.299 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -13.906 6.242 5.038 1.00 0.00 H new ATOM 1360 N GLU A 85 -12.023 4.187 3.515 1.00 0.00 N ATOM 1361 CA GLU A 85 -12.725 3.239 2.660 1.00 0.00 C ATOM 1362 C GLU A 85 -12.225 3.347 1.220 1.00 0.00 C ATOM 1363 O GLU A 85 -12.885 2.910 0.270 1.00 0.00 O ATOM 1364 CB GLU A 85 -14.253 3.425 2.737 1.00 0.00 C ATOM 1365 CG GLU A 85 -15.036 2.231 2.200 1.00 0.00 C ATOM 1366 CD GLU A 85 -16.530 2.434 2.241 1.00 0.00 C ATOM 1367 OE1 GLU A 85 -17.120 2.312 3.332 1.00 0.00 O ATOM 1368 OE2 GLU A 85 -17.125 2.703 1.179 1.00 0.00 O ATOM 0 H GLU A 85 -11.472 3.738 4.247 1.00 0.00 H new ATOM 0 HA GLU A 85 -12.508 2.235 3.024 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -14.538 3.601 3.774 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -14.532 4.316 2.174 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -14.730 2.037 1.172 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -14.780 1.345 2.782 1.00 0.00 H new ATOM 1375 N ASP A 86 -11.042 3.915 1.051 1.00 0.00 N ATOM 1376 CA ASP A 86 -10.471 4.061 -0.260 1.00 0.00 C ATOM 1377 C ASP A 86 -9.871 2.762 -0.717 1.00 0.00 C ATOM 1378 O ASP A 86 -9.527 1.898 0.100 1.00 0.00 O ATOM 1379 CB ASP A 86 -9.428 5.154 -0.276 1.00 0.00 C ATOM 1380 CG ASP A 86 -9.788 6.249 -1.256 1.00 0.00 C ATOM 1381 OD1 ASP A 86 -9.604 6.046 -2.472 1.00 0.00 O ATOM 1382 OD2 ASP A 86 -10.287 7.318 -0.820 1.00 0.00 O ATOM 0 H ASP A 86 -10.466 4.279 1.810 1.00 0.00 H new ATOM 0 HA ASP A 86 -11.269 4.341 -0.948 1.00 0.00 H new ATOM 0 HB2 ASP A 86 -9.328 5.577 0.723 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -8.459 4.730 -0.542 1.00 0.00 H new ATOM 1387 N VAL A 87 -9.741 2.607 -2.010 1.00 0.00 N ATOM 1388 CA VAL A 87 -9.205 1.396 -2.562 1.00 0.00 C ATOM 1389 C VAL A 87 -7.921 1.674 -3.331 1.00 0.00 C ATOM 1390 O VAL A 87 -7.798 2.675 -4.038 1.00 0.00 O ATOM 1391 CB VAL A 87 -10.239 0.684 -3.483 1.00 0.00 C ATOM 1392 CG1 VAL A 87 -10.625 1.564 -4.662 1.00 0.00 C ATOM 1393 CG2 VAL A 87 -9.711 -0.664 -3.963 1.00 0.00 C ATOM 0 H VAL A 87 -10.002 3.311 -2.701 1.00 0.00 H new ATOM 0 HA VAL A 87 -8.978 0.730 -1.729 1.00 0.00 H new ATOM 0 HB VAL A 87 -11.137 0.504 -2.892 1.00 0.00 H new ATOM 0 HG11 VAL A 87 -11.348 1.039 -5.286 1.00 0.00 H new ATOM 0 HG12 VAL A 87 -11.067 2.490 -4.295 1.00 0.00 H new ATOM 0 HG13 VAL A 87 -9.737 1.794 -5.250 1.00 0.00 H new ATOM 0 HG21 VAL A 87 -10.454 -1.138 -4.604 1.00 0.00 H new ATOM 0 HG22 VAL A 87 -8.789 -0.514 -4.525 1.00 0.00 H new ATOM 0 HG23 VAL A 87 -9.512 -1.304 -3.103 1.00 0.00 H new ATOM 1403 N ILE A 88 -6.963 0.792 -3.179 1.00 0.00 N ATOM 1404 CA ILE A 88 -5.706 0.901 -3.889 1.00 0.00 C ATOM 1405 C ILE A 88 -5.554 -0.316 -4.785 1.00 0.00 C ATOM 1406 O ILE A 88 -6.005 -1.415 -4.435 1.00 0.00 O ATOM 1407 CB ILE A 88 -4.492 0.994 -2.934 1.00 0.00 C ATOM 1408 CG1 ILE A 88 -4.686 2.120 -1.902 1.00 0.00 C ATOM 1409 CG2 ILE A 88 -3.207 1.208 -3.729 1.00 0.00 C ATOM 1410 CD1 ILE A 88 -4.735 3.508 -2.501 1.00 0.00 C ATOM 0 H ILE A 88 -7.029 -0.019 -2.564 1.00 0.00 H new ATOM 0 HA ILE A 88 -5.724 1.821 -4.473 1.00 0.00 H new ATOM 0 HB ILE A 88 -4.412 0.052 -2.391 1.00 0.00 H new ATOM 0 HG12 ILE A 88 -5.611 1.940 -1.354 1.00 0.00 H new ATOM 0 HG13 ILE A 88 -3.873 2.078 -1.177 1.00 0.00 H new ATOM 0 HG21 ILE A 88 -2.362 1.272 -3.044 1.00 0.00 H new ATOM 0 HG22 ILE A 88 -3.058 0.372 -4.412 1.00 0.00 H new ATOM 0 HG23 ILE A 88 -3.282 2.134 -4.299 1.00 0.00 H new ATOM 0 HD11 ILE A 88 -4.874 4.242 -1.707 1.00 0.00 H new ATOM 0 HD12 ILE A 88 -3.801 3.712 -3.024 1.00 0.00 H new ATOM 0 HD13 ILE A 88 -5.566 3.572 -3.204 1.00 0.00 H new ATOM 1422 N GLU A 89 -4.936 -0.138 -5.926 1.00 0.00 N ATOM 1423 CA GLU A 89 -4.798 -1.203 -6.891 1.00 0.00 C ATOM 1424 C GLU A 89 -3.349 -1.660 -6.985 1.00 0.00 C ATOM 1425 O GLU A 89 -2.445 -0.869 -7.252 1.00 0.00 O ATOM 1426 CB GLU A 89 -5.292 -0.716 -8.244 1.00 0.00 C ATOM 1427 CG GLU A 89 -6.541 0.142 -8.142 1.00 0.00 C ATOM 1428 CD GLU A 89 -7.064 0.579 -9.490 1.00 0.00 C ATOM 1429 OE1 GLU A 89 -7.824 -0.185 -10.118 1.00 0.00 O ATOM 1430 OE2 GLU A 89 -6.721 1.698 -9.926 1.00 0.00 O ATOM 0 H GLU A 89 -4.515 0.746 -6.213 1.00 0.00 H new ATOM 0 HA GLU A 89 -5.396 -2.056 -6.572 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -4.502 -0.143 -8.729 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -5.499 -1.576 -8.881 1.00 0.00 H new ATOM 0 HG2 GLU A 89 -7.318 -0.416 -7.620 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -6.322 1.023 -7.539 1.00 0.00 H new ATOM 1437 N VAL A 90 -3.122 -2.929 -6.757 1.00 0.00 N ATOM 1438 CA VAL A 90 -1.786 -3.475 -6.809 1.00 0.00 C ATOM 1439 C VAL A 90 -1.562 -4.238 -8.111 1.00 0.00 C ATOM 1440 O VAL A 90 -2.218 -5.246 -8.386 1.00 0.00 O ATOM 1441 CB VAL A 90 -1.504 -4.393 -5.599 1.00 0.00 C ATOM 1442 CG1 VAL A 90 -0.118 -4.988 -5.679 1.00 0.00 C ATOM 1443 CG2 VAL A 90 -1.672 -3.622 -4.306 1.00 0.00 C ATOM 0 H VAL A 90 -3.849 -3.608 -6.532 1.00 0.00 H new ATOM 0 HA VAL A 90 -1.090 -2.637 -6.769 1.00 0.00 H new ATOM 0 HB VAL A 90 -2.224 -5.211 -5.619 1.00 0.00 H new ATOM 0 HG11 VAL A 90 0.053 -5.630 -4.815 1.00 0.00 H new ATOM 0 HG12 VAL A 90 -0.027 -5.577 -6.592 1.00 0.00 H new ATOM 0 HG13 VAL A 90 0.622 -4.187 -5.689 1.00 0.00 H new ATOM 0 HG21 VAL A 90 -1.470 -4.280 -3.461 1.00 0.00 H new ATOM 0 HG22 VAL A 90 -0.974 -2.785 -4.288 1.00 0.00 H new ATOM 0 HG23 VAL A 90 -2.692 -3.245 -4.237 1.00 0.00 H new ATOM 1453 N TYR A 91 -0.632 -3.749 -8.913 1.00 0.00 N ATOM 1454 CA TYR A 91 -0.320 -4.350 -10.202 1.00 0.00 C ATOM 1455 C TYR A 91 0.954 -5.159 -10.111 1.00 0.00 C ATOM 1456 O TYR A 91 1.913 -4.743 -9.468 1.00 0.00 O ATOM 1457 CB TYR A 91 -0.164 -3.267 -11.267 1.00 0.00 C ATOM 1458 CG TYR A 91 -1.430 -2.490 -11.551 1.00 0.00 C ATOM 1459 CD1 TYR A 91 -1.842 -1.470 -10.708 1.00 0.00 C ATOM 1460 CD2 TYR A 91 -2.208 -2.772 -12.666 1.00 0.00 C ATOM 1461 CE1 TYR A 91 -2.988 -0.752 -10.961 1.00 0.00 C ATOM 1462 CE2 TYR A 91 -3.362 -2.057 -12.928 1.00 0.00 C ATOM 1463 CZ TYR A 91 -3.746 -1.048 -12.072 1.00 0.00 C ATOM 1464 OH TYR A 91 -4.892 -0.328 -12.330 1.00 0.00 O ATOM 0 H TYR A 91 -0.072 -2.926 -8.691 1.00 0.00 H new ATOM 0 HA TYR A 91 -1.141 -5.010 -10.481 1.00 0.00 H new ATOM 0 HB2 TYR A 91 0.613 -2.571 -10.950 1.00 0.00 H new ATOM 0 HB3 TYR A 91 0.180 -3.730 -12.192 1.00 0.00 H new ATOM 0 HD1 TYR A 91 -1.252 -1.234 -9.835 1.00 0.00 H new ATOM 0 HD2 TYR A 91 -1.907 -3.562 -13.339 1.00 0.00 H new ATOM 0 HE1 TYR A 91 -3.292 0.040 -10.292 1.00 0.00 H new ATOM 0 HE2 TYR A 91 -3.959 -2.288 -13.798 1.00 0.00 H new ATOM 0 HH TYR A 91 -5.310 -0.661 -13.152 1.00 0.00 H new ATOM 1474 N GLN A 92 0.980 -6.299 -10.768 1.00 0.00 N ATOM 1475 CA GLN A 92 2.127 -7.188 -10.720 1.00 0.00 C ATOM 1476 C GLN A 92 3.140 -6.817 -11.785 1.00 0.00 C ATOM 1477 O GLN A 92 2.842 -6.845 -12.982 1.00 0.00 O ATOM 1478 CB GLN A 92 1.669 -8.633 -10.906 1.00 0.00 C ATOM 1479 CG GLN A 92 2.516 -9.674 -10.175 1.00 0.00 C ATOM 1480 CD GLN A 92 3.899 -9.849 -10.759 1.00 0.00 C ATOM 1481 OE1 GLN A 92 4.105 -9.696 -11.962 1.00 0.00 O ATOM 1482 NE2 GLN A 92 4.852 -10.173 -9.916 1.00 0.00 N ATOM 0 H GLN A 92 0.212 -6.637 -11.348 1.00 0.00 H new ATOM 0 HA GLN A 92 2.606 -7.087 -9.746 1.00 0.00 H new ATOM 0 HB2 GLN A 92 0.638 -8.719 -10.564 1.00 0.00 H new ATOM 0 HB3 GLN A 92 1.672 -8.866 -11.971 1.00 0.00 H new ATOM 0 HG2 GLN A 92 2.607 -9.385 -9.128 1.00 0.00 H new ATOM 0 HG3 GLN A 92 1.997 -10.633 -10.198 1.00 0.00 H new ATOM 0 HE21 GLN A 92 4.639 -10.290 -8.926 1.00 0.00 H new ATOM 0 HE22 GLN A 92 5.806 -10.307 -10.252 1.00 0.00 H new ATOM 1491 N GLU A 93 4.338 -6.481 -11.345 1.00 0.00 N ATOM 1492 CA GLU A 93 5.435 -6.126 -12.219 1.00 0.00 C ATOM 1493 C GLU A 93 6.634 -5.753 -11.380 1.00 0.00 C ATOM 1494 O GLU A 93 6.502 -5.060 -10.368 1.00 0.00 O ATOM 1495 CB GLU A 93 5.072 -4.966 -13.165 1.00 0.00 C ATOM 1496 CG GLU A 93 6.179 -4.630 -14.156 1.00 0.00 C ATOM 1497 CD GLU A 93 5.812 -3.520 -15.115 1.00 0.00 C ATOM 1498 OE1 GLU A 93 4.881 -3.710 -15.932 1.00 0.00 O ATOM 1499 OE2 GLU A 93 6.461 -2.449 -15.069 1.00 0.00 O ATOM 0 H GLU A 93 4.578 -6.447 -10.354 1.00 0.00 H new ATOM 0 HA GLU A 93 5.664 -6.990 -12.843 1.00 0.00 H new ATOM 0 HB2 GLU A 93 4.167 -5.224 -13.715 1.00 0.00 H new ATOM 0 HB3 GLU A 93 4.843 -4.080 -12.572 1.00 0.00 H new ATOM 0 HG2 GLU A 93 7.074 -4.342 -13.605 1.00 0.00 H new ATOM 0 HG3 GLU A 93 6.429 -5.525 -14.726 1.00 0.00 H new