USER MOD reduce.3.24.130724 H: found=0, std=0, add=585, rem=0, adj=26 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 Single : A 23 LYS NZ :NH3+ -166:sc= 1.25 (180deg=0.872) USER MOD Single : A 25 LYS NZ :NH3+ -128:sc= 0.587 (180deg=-0.363) USER MOD Single : A 29 GLN :FLIP amide:sc= 0.217 F(o=-3.5!,f=0.22) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 125:sc= 1.26 USER MOD Single : A 35 HIS : no HD1:sc= 0.0125 K(o=0.013,f=-5.7!) USER MOD Single : A 39 LYS NZ :NH3+ 162:sc= -0.0805 (180deg=-0.457) USER MOD Single : A 40 MET CE :methyl -153:sc= -0.735 (180deg=-1.59!) USER MOD Single : A 41 THR OG1 : rot 40:sc= 0.27 USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.0205 USER MOD Single : A 43 HIS :FLIP no HE2:sc= 0.266 F(o=-0.94,f=0.27) USER MOD Single : A 45 LYS NZ :NH3+ 165:sc= 1.19 (180deg=0.978) USER MOD Single : A 46 LYS NZ :NH3+ -144:sc= -0.94 (180deg=-2.83!) USER MOD Single : A 48 LYS NZ :NH3+ -162:sc= 0.574 (180deg=-0.23) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 145:sc= 0.0376 USER MOD Single : A 52 CYS SG : rot 55:sc= 1.18 USER MOD Single : A 53 GLN :FLIP amide:sc= -0.0331 F(o=-1.2,f=-0.033) USER MOD Single : A 55 GLN :FLIP amide:sc= -0.406 F(o=-1.6,f=-0.41) USER MOD Single : A 59 MET CE :methyl -149:sc= -5.49! (180deg=-10.6!) USER MOD Single : A 60 ASN :FLIP amide:sc= -0.19 F(o=-2.6!,f=-0.19) USER MOD Single : A 61 SER OG : rot 180:sc= -0.0405 USER MOD Single : A 69 GLN :FLIP amide:sc= -0.084 F(o=-1.2,f=-0.084) USER MOD Single : A 74 ASN : amide:sc= -0.229 K(o=-0.23,f=-2.8) USER MOD Single : A 75 HIS : no HE2:sc= 0.343 K(o=0.34,f=-2.4!) USER MOD Single : A 76 THR OG1 : rot 180:sc= -0.0482 USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 MET CE :methyl 151:sc= -1.39 (180deg=-3.97!) USER MOD Single : A 91 TYR OH : rot 180:sc= 0 USER MOD Single : A 92 GLN : amide:sc= -0.383 X(o=-0.38,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 311 N ILE A 22 -7.864 7.330 9.413 1.00 0.00 N ATOM 312 CA ILE A 22 -8.888 6.781 8.554 1.00 0.00 C ATOM 313 C ILE A 22 -8.507 5.387 8.049 1.00 0.00 C ATOM 314 O ILE A 22 -7.326 5.055 7.913 1.00 0.00 O ATOM 315 CB ILE A 22 -9.211 7.737 7.359 1.00 0.00 C ATOM 316 CG1 ILE A 22 -7.936 8.278 6.684 1.00 0.00 C ATOM 317 CG2 ILE A 22 -10.088 8.892 7.817 1.00 0.00 C ATOM 318 CD1 ILE A 22 -7.302 7.327 5.699 1.00 0.00 C ATOM 0 HA ILE A 22 -9.792 6.684 9.155 1.00 0.00 H new ATOM 0 HB ILE A 22 -9.751 7.147 6.618 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -8.178 9.207 6.169 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -7.206 8.522 7.456 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -10.301 9.545 6.971 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.023 8.502 8.219 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -9.569 9.458 8.591 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.411 7.787 5.271 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.024 6.405 6.210 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.012 7.101 4.903 1.00 0.00 H new ATOM 330 N LYS A 23 -9.510 4.560 7.802 1.00 0.00 N ATOM 331 CA LYS A 23 -9.289 3.206 7.303 1.00 0.00 C ATOM 332 C LYS A 23 -9.296 3.183 5.791 1.00 0.00 C ATOM 333 O LYS A 23 -9.828 4.069 5.167 1.00 0.00 O ATOM 334 CB LYS A 23 -10.369 2.258 7.833 1.00 0.00 C ATOM 335 CG LYS A 23 -11.786 2.663 7.440 1.00 0.00 C ATOM 336 CD LYS A 23 -12.795 1.603 7.832 1.00 0.00 C ATOM 337 CE LYS A 23 -14.218 2.055 7.553 1.00 0.00 C ATOM 338 NZ LYS A 23 -14.613 3.235 8.370 1.00 0.00 N ATOM 0 H LYS A 23 -10.491 4.802 7.939 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.313 2.874 7.657 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.172 1.252 7.461 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.301 2.215 8.920 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -12.043 3.607 7.921 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.832 2.831 6.364 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.590 0.684 7.283 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.687 1.372 8.892 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.317 2.300 6.496 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.903 1.232 7.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.645 3.359 8.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -14.325 3.085 9.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.146 4.087 7.999 1.00 0.00 H new ATOM 352 N LEU A 24 -8.673 2.177 5.210 1.00 0.00 N ATOM 353 CA LEU A 24 -8.651 1.993 3.761 1.00 0.00 C ATOM 354 C LEU A 24 -8.522 0.506 3.442 1.00 0.00 C ATOM 355 O LEU A 24 -8.427 -0.334 4.355 1.00 0.00 O ATOM 356 CB LEU A 24 -7.492 2.755 3.087 1.00 0.00 C ATOM 357 CG LEU A 24 -7.240 4.186 3.541 1.00 0.00 C ATOM 358 CD1 LEU A 24 -6.306 4.210 4.736 1.00 0.00 C ATOM 359 CD2 LEU A 24 -6.673 5.005 2.411 1.00 0.00 C ATOM 0 H LEU A 24 -8.164 1.459 5.725 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.584 2.396 3.368 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.577 2.185 3.245 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.677 2.770 2.013 1.00 0.00 H new ATOM 0 HG LEU A 24 -8.192 4.624 3.841 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.138 5.241 5.046 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.753 3.652 5.559 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.354 3.754 4.463 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.499 6.025 2.753 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.731 4.567 2.081 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.378 5.016 1.580 1.00 0.00 H new ATOM 371 N LYS A 25 -8.484 0.178 2.158 1.00 0.00 N ATOM 372 CA LYS A 25 -8.389 -1.201 1.718 1.00 0.00 C ATOM 373 C LYS A 25 -7.659 -1.274 0.390 1.00 0.00 C ATOM 374 O LYS A 25 -7.813 -0.408 -0.465 1.00 0.00 O ATOM 375 CB LYS A 25 -9.792 -1.822 1.602 1.00 0.00 C ATOM 376 CG LYS A 25 -9.810 -3.247 1.048 1.00 0.00 C ATOM 377 CD LYS A 25 -10.170 -3.280 -0.430 1.00 0.00 C ATOM 378 CE LYS A 25 -11.635 -2.933 -0.657 1.00 0.00 C ATOM 379 NZ LYS A 25 -12.546 -3.935 -0.039 1.00 0.00 N ATOM 0 H LYS A 25 -8.518 0.858 1.398 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.823 -1.770 2.456 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.258 -1.823 2.587 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -10.404 -1.188 0.960 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.831 -3.705 1.193 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.528 -3.845 1.609 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.540 -2.576 -0.974 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.963 -4.271 -0.834 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.843 -1.948 -0.240 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.832 -2.875 -1.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.231 -4.266 -0.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.990 -4.742 0.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.055 -3.498 0.756 1.00 0.00 H new ATOM 393 N VAL A 26 -6.864 -2.305 0.200 1.00 0.00 N ATOM 394 CA VAL A 26 -6.113 -2.448 -1.035 1.00 0.00 C ATOM 395 C VAL A 26 -6.211 -3.870 -1.543 1.00 0.00 C ATOM 396 O VAL A 26 -6.177 -4.822 -0.761 1.00 0.00 O ATOM 397 CB VAL A 26 -4.613 -2.040 -0.879 1.00 0.00 C ATOM 398 CG1 VAL A 26 -4.482 -0.766 -0.077 1.00 0.00 C ATOM 399 CG2 VAL A 26 -3.799 -3.141 -0.244 1.00 0.00 C ATOM 0 H VAL A 26 -6.719 -3.053 0.878 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.558 -1.765 -1.758 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.220 -1.866 -1.881 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.429 -0.503 0.018 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.013 0.039 -0.584 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.910 -0.915 0.915 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.761 -2.820 -0.152 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.198 -3.365 0.745 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.848 -4.035 -0.866 1.00 0.00 H new ATOM 409 N ILE A 27 -6.373 -4.019 -2.838 1.00 0.00 N ATOM 410 CA ILE A 27 -6.482 -5.325 -3.459 1.00 0.00 C ATOM 411 C ILE A 27 -5.356 -5.499 -4.458 1.00 0.00 C ATOM 412 O ILE A 27 -4.885 -4.528 -5.044 1.00 0.00 O ATOM 413 CB ILE A 27 -7.843 -5.466 -4.184 1.00 0.00 C ATOM 414 CG1 ILE A 27 -8.976 -5.173 -3.211 1.00 0.00 C ATOM 415 CG2 ILE A 27 -8.005 -6.865 -4.775 1.00 0.00 C ATOM 416 CD1 ILE A 27 -10.289 -4.846 -3.879 1.00 0.00 C ATOM 0 H ILE A 27 -6.433 -3.240 -3.493 1.00 0.00 H new ATOM 0 HA ILE A 27 -6.415 -6.092 -2.687 1.00 0.00 H new ATOM 0 HB ILE A 27 -7.875 -4.747 -5.003 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -9.116 -6.037 -2.561 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -8.687 -4.338 -2.573 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -8.969 -6.938 -5.279 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -7.206 -7.052 -5.492 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.956 -7.605 -3.976 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -11.045 -4.650 -3.119 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -10.168 -3.963 -4.507 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.604 -5.689 -4.495 1.00 0.00 H new ATOM 428 N GLY A 28 -4.904 -6.718 -4.646 1.00 0.00 N ATOM 429 CA GLY A 28 -3.840 -6.947 -5.579 1.00 0.00 C ATOM 430 C GLY A 28 -4.132 -8.069 -6.533 1.00 0.00 C ATOM 431 O GLY A 28 -5.176 -8.718 -6.448 1.00 0.00 O ATOM 0 H GLY A 28 -5.254 -7.550 -4.171 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.657 -6.034 -6.145 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.925 -7.171 -5.031 1.00 0.00 H new ATOM 435 N GLN A 29 -3.193 -8.321 -7.436 1.00 0.00 N ATOM 436 CA GLN A 29 -3.303 -9.389 -8.436 1.00 0.00 C ATOM 437 C GLN A 29 -3.341 -10.759 -7.755 1.00 0.00 C ATOM 438 O GLN A 29 -3.621 -11.777 -8.375 1.00 0.00 O ATOM 439 CB GLN A 29 -2.100 -9.335 -9.403 1.00 0.00 C ATOM 440 CG GLN A 29 -0.858 -10.108 -8.921 1.00 0.00 C ATOM 441 CD GLN A 29 -0.257 -9.575 -7.623 1.00 0.00 C ATOM 442 OE1 GLN A 29 -0.290 -8.273 -7.433 1.00 0.00 O flip ATOM 443 NE2 GLN A 29 0.254 -10.337 -6.811 1.00 0.00 N flip ATOM 0 H GLN A 29 -2.325 -7.789 -7.500 1.00 0.00 H new ATOM 0 HA GLN A 29 -4.228 -9.241 -8.994 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.408 -9.734 -10.369 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.824 -8.292 -9.562 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -1.127 -11.155 -8.781 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.098 -10.075 -9.701 1.00 0.00 H new ATOM 0 HE21 GLN A 29 0.263 -11.341 -6.989 1.00 0.00 H new ATOM 0 HE22 GLN A 29 0.671 -9.967 -5.957 1.00 0.00 H new ATOM 452 N ASP A 30 -3.069 -10.762 -6.467 1.00 0.00 N ATOM 453 CA ASP A 30 -3.011 -11.972 -5.684 1.00 0.00 C ATOM 454 C ASP A 30 -4.416 -12.387 -5.262 1.00 0.00 C ATOM 455 O ASP A 30 -4.613 -13.424 -4.627 1.00 0.00 O ATOM 456 CB ASP A 30 -2.137 -11.707 -4.450 1.00 0.00 C ATOM 457 CG ASP A 30 -1.732 -12.972 -3.715 1.00 0.00 C ATOM 458 OD1 ASP A 30 -0.717 -13.588 -4.105 1.00 0.00 O ATOM 459 OD2 ASP A 30 -2.416 -13.342 -2.736 1.00 0.00 O ATOM 0 H ASP A 30 -2.881 -9.915 -5.932 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.581 -12.782 -6.273 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.239 -11.171 -4.758 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.678 -11.055 -3.764 1.00 0.00 H new ATOM 464 N SER A 31 -5.407 -11.557 -5.639 1.00 0.00 N ATOM 465 CA SER A 31 -6.817 -11.776 -5.295 1.00 0.00 C ATOM 466 C SER A 31 -7.024 -11.605 -3.797 1.00 0.00 C ATOM 467 O SER A 31 -8.061 -11.962 -3.240 1.00 0.00 O ATOM 468 CB SER A 31 -7.291 -13.161 -5.764 1.00 0.00 C ATOM 469 OG SER A 31 -7.003 -13.360 -7.143 1.00 0.00 O ATOM 0 H SER A 31 -5.248 -10.715 -6.192 1.00 0.00 H new ATOM 0 HA SER A 31 -7.419 -11.030 -5.814 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.804 -13.936 -5.172 1.00 0.00 H new ATOM 0 HB3 SER A 31 -8.363 -13.258 -5.595 1.00 0.00 H new ATOM 0 HG SER A 31 -7.312 -14.249 -7.417 1.00 0.00 H new ATOM 475 N SER A 32 -6.028 -11.044 -3.154 1.00 0.00 N ATOM 476 CA SER A 32 -6.062 -10.798 -1.747 1.00 0.00 C ATOM 477 C SER A 32 -6.219 -9.312 -1.495 1.00 0.00 C ATOM 478 O SER A 32 -5.997 -8.488 -2.398 1.00 0.00 O ATOM 479 CB SER A 32 -4.774 -11.310 -1.109 1.00 0.00 C ATOM 480 OG SER A 32 -4.587 -12.690 -1.391 1.00 0.00 O ATOM 0 H SER A 32 -5.164 -10.745 -3.606 1.00 0.00 H new ATOM 0 HA SER A 32 -6.909 -11.322 -1.303 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.925 -10.739 -1.484 1.00 0.00 H new ATOM 0 HB3 SER A 32 -4.810 -11.156 -0.031 1.00 0.00 H new ATOM 0 HG SER A 32 -3.710 -12.823 -1.808 1.00 0.00 H new ATOM 486 N GLU A 33 -6.586 -8.960 -0.287 1.00 0.00 N ATOM 487 CA GLU A 33 -6.763 -7.585 0.077 1.00 0.00 C ATOM 488 C GLU A 33 -6.455 -7.407 1.541 1.00 0.00 C ATOM 489 O GLU A 33 -6.405 -8.378 2.298 1.00 0.00 O ATOM 490 CB GLU A 33 -8.188 -7.105 -0.233 1.00 0.00 C ATOM 491 CG GLU A 33 -9.274 -7.743 0.615 1.00 0.00 C ATOM 492 CD GLU A 33 -10.637 -7.140 0.349 1.00 0.00 C ATOM 493 OE1 GLU A 33 -11.274 -7.521 -0.644 1.00 0.00 O ATOM 494 OE2 GLU A 33 -11.075 -6.272 1.134 1.00 0.00 O ATOM 0 H GLU A 33 -6.769 -9.622 0.467 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.076 -6.980 -0.514 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -8.229 -6.024 -0.098 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -8.403 -7.304 -1.283 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -9.307 -8.814 0.414 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -9.026 -7.624 1.670 1.00 0.00 H new ATOM 501 N ILE A 34 -6.240 -6.188 1.949 1.00 0.00 N ATOM 502 CA ILE A 34 -5.955 -5.910 3.330 1.00 0.00 C ATOM 503 C ILE A 34 -6.614 -4.613 3.762 1.00 0.00 C ATOM 504 O ILE A 34 -6.699 -3.648 2.986 1.00 0.00 O ATOM 505 CB ILE A 34 -4.432 -5.870 3.612 1.00 0.00 C ATOM 506 CG1 ILE A 34 -4.175 -5.716 5.103 1.00 0.00 C ATOM 507 CG2 ILE A 34 -3.768 -4.748 2.842 1.00 0.00 C ATOM 508 CD1 ILE A 34 -2.794 -6.117 5.515 1.00 0.00 C ATOM 0 H ILE A 34 -6.257 -5.368 1.343 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.372 -6.728 3.918 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.999 -6.812 3.277 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.343 -4.677 5.387 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.899 -6.318 5.652 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.700 -4.742 3.057 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.922 -4.899 1.774 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.204 -3.794 3.140 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.681 -5.981 6.591 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.629 -7.164 5.262 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.064 -5.498 4.993 1.00 0.00 H new ATOM 520 N HIS A 35 -7.130 -4.607 4.976 1.00 0.00 N ATOM 521 CA HIS A 35 -7.763 -3.435 5.544 1.00 0.00 C ATOM 522 C HIS A 35 -6.852 -2.863 6.603 1.00 0.00 C ATOM 523 O HIS A 35 -6.284 -3.605 7.410 1.00 0.00 O ATOM 524 CB HIS A 35 -9.123 -3.789 6.185 1.00 0.00 C ATOM 525 CG HIS A 35 -10.082 -4.507 5.278 1.00 0.00 C ATOM 526 ND1 HIS A 35 -11.271 -5.044 5.713 1.00 0.00 N ATOM 527 CD2 HIS A 35 -10.013 -4.785 3.962 1.00 0.00 C ATOM 528 CE1 HIS A 35 -11.888 -5.621 4.702 1.00 0.00 C ATOM 529 NE2 HIS A 35 -11.142 -5.474 3.630 1.00 0.00 N ATOM 0 H HIS A 35 -7.121 -5.417 5.596 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.939 -2.711 4.749 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.944 -4.408 7.064 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.594 -2.870 6.534 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.211 -4.512 3.292 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.841 -6.127 4.746 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -11.371 -5.820 2.698 1.00 0.00 H new ATOM 538 N PHE A 36 -6.683 -1.568 6.611 1.00 0.00 N ATOM 539 CA PHE A 36 -5.818 -0.934 7.588 1.00 0.00 C ATOM 540 C PHE A 36 -6.338 0.430 7.969 1.00 0.00 C ATOM 541 O PHE A 36 -7.004 1.096 7.179 1.00 0.00 O ATOM 542 CB PHE A 36 -4.371 -0.834 7.066 1.00 0.00 C ATOM 543 CG PHE A 36 -4.262 -0.402 5.634 1.00 0.00 C ATOM 544 CD1 PHE A 36 -4.355 0.932 5.283 1.00 0.00 C ATOM 545 CD2 PHE A 36 -4.066 -1.340 4.639 1.00 0.00 C ATOM 546 CE1 PHE A 36 -4.255 1.319 3.966 1.00 0.00 C ATOM 547 CE2 PHE A 36 -3.967 -0.959 3.325 1.00 0.00 C ATOM 548 CZ PHE A 36 -4.061 0.376 2.988 1.00 0.00 C ATOM 0 H PHE A 36 -7.129 -0.926 5.956 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.815 -1.559 8.481 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -3.820 -0.130 7.689 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -3.888 -1.805 7.179 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.508 1.677 6.049 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.990 -2.386 4.899 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.329 2.364 3.702 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.816 -1.702 2.556 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.982 0.679 1.954 1.00 0.00 H new ATOM 584 N VAL A 38 -4.902 3.856 9.029 1.00 0.00 N ATOM 585 CA VAL A 38 -3.724 4.683 9.151 1.00 0.00 C ATOM 586 C VAL A 38 -4.098 6.082 9.586 1.00 0.00 C ATOM 587 O VAL A 38 -5.246 6.360 9.892 1.00 0.00 O ATOM 588 CB VAL A 38 -2.930 4.751 7.822 1.00 0.00 C ATOM 589 CG1 VAL A 38 -2.491 3.365 7.389 1.00 0.00 C ATOM 590 CG2 VAL A 38 -3.750 5.422 6.728 1.00 0.00 C ATOM 0 HA VAL A 38 -3.087 4.224 9.908 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.039 5.356 7.993 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.935 3.435 6.454 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.854 2.928 8.158 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -3.368 2.734 7.243 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -3.169 5.456 5.807 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.665 4.854 6.559 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -4.004 6.437 7.034 1.00 0.00 H new ATOM 600 N LYS A 39 -3.133 6.965 9.595 1.00 0.00 N ATOM 601 CA LYS A 39 -3.365 8.332 9.988 1.00 0.00 C ATOM 602 C LYS A 39 -3.579 9.165 8.733 1.00 0.00 C ATOM 603 O LYS A 39 -3.177 8.756 7.642 1.00 0.00 O ATOM 604 CB LYS A 39 -2.159 8.864 10.775 1.00 0.00 C ATOM 605 CG LYS A 39 -2.416 10.171 11.524 1.00 0.00 C ATOM 606 CD LYS A 39 -3.240 9.948 12.796 1.00 0.00 C ATOM 607 CE LYS A 39 -2.442 9.202 13.860 1.00 0.00 C ATOM 608 NZ LYS A 39 -1.203 9.929 14.237 1.00 0.00 N ATOM 0 H LYS A 39 -2.169 6.759 9.332 1.00 0.00 H new ATOM 0 HA LYS A 39 -4.246 8.392 10.627 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.846 8.105 11.492 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.328 9.013 10.085 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -1.464 10.633 11.785 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.940 10.868 10.869 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.565 10.910 13.192 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.140 9.383 12.553 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -3.062 9.059 14.745 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -2.182 8.210 13.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -0.853 9.570 15.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -0.478 9.782 13.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -1.409 10.945 14.322 1.00 0.00 H new ATOM 622 N MET A 40 -4.221 10.325 8.874 1.00 0.00 N ATOM 623 CA MET A 40 -4.436 11.235 7.744 1.00 0.00 C ATOM 624 C MET A 40 -3.106 11.542 7.066 1.00 0.00 C ATOM 625 O MET A 40 -3.028 11.739 5.853 1.00 0.00 O ATOM 626 CB MET A 40 -5.095 12.533 8.226 1.00 0.00 C ATOM 627 CG MET A 40 -5.438 13.539 7.122 1.00 0.00 C ATOM 628 SD MET A 40 -6.775 12.989 6.021 1.00 0.00 S ATOM 629 CE MET A 40 -5.867 12.121 4.740 1.00 0.00 C ATOM 0 H MET A 40 -4.602 10.659 9.759 1.00 0.00 H new ATOM 0 HA MET A 40 -5.099 10.754 7.024 1.00 0.00 H new ATOM 0 HB2 MET A 40 -6.010 12.280 8.762 1.00 0.00 H new ATOM 0 HB3 MET A 40 -4.429 13.016 8.942 1.00 0.00 H new ATOM 0 HG2 MET A 40 -5.724 14.485 7.581 1.00 0.00 H new ATOM 0 HG3 MET A 40 -4.545 13.730 6.527 1.00 0.00 H new ATOM 0 HE1 MET A 40 -6.432 12.152 3.809 1.00 0.00 H new ATOM 0 HE2 MET A 40 -4.899 12.599 4.593 1.00 0.00 H new ATOM 0 HE3 MET A 40 -5.718 11.084 5.039 1.00 0.00 H new ATOM 639 N THR A 41 -2.050 11.571 7.853 1.00 0.00 N ATOM 640 CA THR A 41 -0.742 11.805 7.322 1.00 0.00 C ATOM 641 C THR A 41 0.246 10.745 7.820 1.00 0.00 C ATOM 642 O THR A 41 0.492 10.607 9.022 1.00 0.00 O ATOM 643 CB THR A 41 -0.266 13.217 7.708 1.00 0.00 C ATOM 644 OG1 THR A 41 -0.336 13.384 9.136 1.00 0.00 O ATOM 645 CG2 THR A 41 -1.157 14.259 7.050 1.00 0.00 C ATOM 0 H THR A 41 -2.082 11.434 8.863 1.00 0.00 H new ATOM 0 HA THR A 41 -0.788 11.734 6.235 1.00 0.00 H new ATOM 0 HB THR A 41 0.763 13.344 7.372 1.00 0.00 H new ATOM 0 HG1 THR A 41 -0.048 12.557 9.577 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.816 15.257 7.327 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.110 14.147 5.967 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.185 14.122 7.384 1.00 0.00 H new ATOM 653 N THR A 42 0.792 9.980 6.886 1.00 0.00 N ATOM 654 CA THR A 42 1.765 8.947 7.187 1.00 0.00 C ATOM 655 C THR A 42 2.295 8.358 5.875 1.00 0.00 C ATOM 656 O THR A 42 1.803 8.699 4.797 1.00 0.00 O ATOM 657 CB THR A 42 1.151 7.818 8.069 1.00 0.00 C ATOM 658 OG1 THR A 42 2.187 6.975 8.590 1.00 0.00 O ATOM 659 CG2 THR A 42 0.168 6.971 7.268 1.00 0.00 C ATOM 0 H THR A 42 0.570 10.061 5.894 1.00 0.00 H new ATOM 0 HA THR A 42 2.581 9.397 7.752 1.00 0.00 H new ATOM 0 HB THR A 42 0.617 8.292 8.892 1.00 0.00 H new ATOM 0 HG1 THR A 42 1.789 6.271 9.143 1.00 0.00 H new ATOM 0 HG21 THR A 42 -0.245 6.191 7.907 1.00 0.00 H new ATOM 0 HG22 THR A 42 -0.639 7.603 6.898 1.00 0.00 H new ATOM 0 HG23 THR A 42 0.685 6.513 6.425 1.00 0.00 H new ATOM 667 N HIS A 43 3.274 7.479 5.955 1.00 0.00 N ATOM 668 CA HIS A 43 3.813 6.843 4.764 1.00 0.00 C ATOM 669 C HIS A 43 3.145 5.499 4.529 1.00 0.00 C ATOM 670 O HIS A 43 3.074 4.658 5.424 1.00 0.00 O ATOM 671 CB HIS A 43 5.328 6.672 4.866 1.00 0.00 C ATOM 672 CG HIS A 43 6.079 7.964 4.814 1.00 0.00 C ATOM 673 ND1 HIS A 43 6.316 8.805 3.783 1.00 0.00 N flip ATOM 674 CD2 HIS A 43 6.700 8.519 5.904 1.00 0.00 C flip ATOM 675 CE1 HIS A 43 7.066 9.836 4.266 1.00 0.00 C flip ATOM 676 NE2 HIS A 43 7.286 9.642 5.548 1.00 0.00 N flip ATOM 0 H HIS A 43 3.713 7.188 6.828 1.00 0.00 H new ATOM 0 HA HIS A 43 3.603 7.493 3.914 1.00 0.00 H new ATOM 0 HB2 HIS A 43 5.566 6.160 5.798 1.00 0.00 H new ATOM 0 HB3 HIS A 43 5.669 6.030 4.054 1.00 0.00 H new ATOM 0 HD1 HIS A 43 5.994 8.690 2.822 1.00 0.00 H new ATOM 0 HD2 HIS A 43 6.707 8.100 6.899 1.00 0.00 H new ATOM 0 HE1 HIS A 43 7.422 10.677 3.689 1.00 0.00 H new ATOM 685 N LEU A 44 2.667 5.288 3.310 1.00 0.00 N ATOM 686 CA LEU A 44 1.953 4.057 2.947 1.00 0.00 C ATOM 687 C LEU A 44 2.851 2.814 2.996 1.00 0.00 C ATOM 688 O LEU A 44 2.376 1.676 2.888 1.00 0.00 O ATOM 689 CB LEU A 44 1.313 4.203 1.566 1.00 0.00 C ATOM 690 CG LEU A 44 0.316 5.360 1.420 1.00 0.00 C ATOM 691 CD1 LEU A 44 -0.377 5.304 0.074 1.00 0.00 C ATOM 692 CD2 LEU A 44 -0.707 5.346 2.551 1.00 0.00 C ATOM 0 H LEU A 44 2.759 5.956 2.545 1.00 0.00 H new ATOM 0 HA LEU A 44 1.172 3.909 3.693 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.106 4.334 0.829 1.00 0.00 H new ATOM 0 HB3 LEU A 44 0.801 3.272 1.321 1.00 0.00 H new ATOM 0 HG LEU A 44 0.874 6.294 1.480 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -1.079 6.133 -0.008 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.365 5.377 -0.721 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.916 4.361 -0.019 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.402 6.176 2.424 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.258 4.406 2.532 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -0.194 5.446 3.507 1.00 0.00 H new ATOM 704 N LYS A 45 4.144 3.020 3.155 1.00 0.00 N ATOM 705 CA LYS A 45 5.088 1.921 3.228 1.00 0.00 C ATOM 706 C LYS A 45 4.718 0.966 4.379 1.00 0.00 C ATOM 707 O LYS A 45 4.955 -0.239 4.303 1.00 0.00 O ATOM 708 CB LYS A 45 6.515 2.475 3.393 1.00 0.00 C ATOM 709 CG LYS A 45 7.628 1.451 3.177 1.00 0.00 C ATOM 710 CD LYS A 45 7.976 0.681 4.444 1.00 0.00 C ATOM 711 CE LYS A 45 8.508 1.604 5.530 1.00 0.00 C ATOM 712 NZ LYS A 45 8.948 0.853 6.733 1.00 0.00 N ATOM 0 H LYS A 45 4.567 3.945 3.237 1.00 0.00 H new ATOM 0 HA LYS A 45 5.047 1.348 2.302 1.00 0.00 H new ATOM 0 HB2 LYS A 45 6.654 3.296 2.690 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.614 2.893 4.395 1.00 0.00 H new ATOM 0 HG2 LYS A 45 7.323 0.748 2.402 1.00 0.00 H new ATOM 0 HG3 LYS A 45 8.519 1.961 2.811 1.00 0.00 H new ATOM 0 HD2 LYS A 45 7.091 0.160 4.809 1.00 0.00 H new ATOM 0 HD3 LYS A 45 8.722 -0.080 4.215 1.00 0.00 H new ATOM 0 HE2 LYS A 45 9.345 2.181 5.137 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.733 2.317 5.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 9.528 1.471 7.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 8.115 0.533 7.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 9.510 0.028 6.441 1.00 0.00 H new ATOM 726 N LYS A 46 4.095 1.505 5.431 1.00 0.00 N ATOM 727 CA LYS A 46 3.684 0.695 6.576 1.00 0.00 C ATOM 728 C LYS A 46 2.614 -0.322 6.176 1.00 0.00 C ATOM 729 O LYS A 46 2.547 -1.422 6.730 1.00 0.00 O ATOM 730 CB LYS A 46 3.186 1.589 7.738 1.00 0.00 C ATOM 731 CG LYS A 46 1.922 2.400 7.437 1.00 0.00 C ATOM 732 CD LYS A 46 0.625 1.641 7.759 1.00 0.00 C ATOM 733 CE LYS A 46 0.352 1.537 9.264 1.00 0.00 C ATOM 734 NZ LYS A 46 1.065 0.397 9.904 1.00 0.00 N ATOM 0 H LYS A 46 3.866 2.496 5.511 1.00 0.00 H new ATOM 0 HA LYS A 46 4.558 0.144 6.924 1.00 0.00 H new ATOM 0 HB2 LYS A 46 2.996 0.958 8.606 1.00 0.00 H new ATOM 0 HB3 LYS A 46 3.984 2.278 8.014 1.00 0.00 H new ATOM 0 HG2 LYS A 46 1.946 3.325 8.012 1.00 0.00 H new ATOM 0 HG3 LYS A 46 1.920 2.680 6.383 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.213 2.144 7.277 1.00 0.00 H new ATOM 0 HD3 LYS A 46 0.682 0.638 7.335 1.00 0.00 H new ATOM 0 HE2 LYS A 46 0.654 2.466 9.748 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.720 1.426 9.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 0.466 -0.013 10.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 1.273 -0.328 9.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 1.955 0.735 10.323 1.00 0.00 H new ATOM 748 N LEU A 47 1.768 0.040 5.209 1.00 0.00 N ATOM 749 CA LEU A 47 0.728 -0.864 4.764 1.00 0.00 C ATOM 750 C LEU A 47 1.325 -1.931 3.872 1.00 0.00 C ATOM 751 O LEU A 47 0.841 -3.058 3.830 1.00 0.00 O ATOM 752 CB LEU A 47 -0.424 -0.119 4.067 1.00 0.00 C ATOM 753 CG LEU A 47 -0.194 0.336 2.626 1.00 0.00 C ATOM 754 CD1 LEU A 47 -0.619 -0.736 1.630 1.00 0.00 C ATOM 755 CD2 LEU A 47 -0.929 1.624 2.368 1.00 0.00 C ATOM 0 H LEU A 47 1.788 0.941 4.731 1.00 0.00 H new ATOM 0 HA LEU A 47 0.294 -1.345 5.640 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.301 -0.766 4.081 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.667 0.760 4.664 1.00 0.00 H new ATOM 0 HG LEU A 47 0.874 0.505 2.489 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.442 -0.380 0.615 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.040 -1.643 1.803 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.679 -0.953 1.759 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.759 1.940 1.339 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.996 1.473 2.529 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -0.565 2.393 3.049 1.00 0.00 H new ATOM 767 N LYS A 48 2.395 -1.574 3.147 1.00 0.00 N ATOM 768 CA LYS A 48 3.112 -2.558 2.330 1.00 0.00 C ATOM 769 C LYS A 48 3.604 -3.683 3.213 1.00 0.00 C ATOM 770 O LYS A 48 3.390 -4.863 2.926 1.00 0.00 O ATOM 771 CB LYS A 48 4.310 -1.936 1.611 1.00 0.00 C ATOM 772 CG LYS A 48 4.010 -1.366 0.239 1.00 0.00 C ATOM 773 CD LYS A 48 3.161 -0.118 0.311 1.00 0.00 C ATOM 774 CE LYS A 48 3.064 0.550 -1.051 1.00 0.00 C ATOM 775 NZ LYS A 48 4.356 0.491 -1.793 1.00 0.00 N ATOM 0 H LYS A 48 2.776 -0.629 3.110 1.00 0.00 H new ATOM 0 HA LYS A 48 2.417 -2.932 1.578 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.717 -1.142 2.236 1.00 0.00 H new ATOM 0 HB3 LYS A 48 5.088 -2.693 1.511 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.946 -1.137 -0.270 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.497 -2.118 -0.360 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.163 -0.372 0.668 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.590 0.578 1.032 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.285 0.064 -1.639 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.765 1.591 -0.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 4.351 1.198 -2.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 5.141 0.692 -1.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 4.479 -0.458 -2.201 1.00 0.00 H new ATOM 789 N GLU A 49 4.276 -3.313 4.295 1.00 0.00 N ATOM 790 CA GLU A 49 4.772 -4.273 5.265 1.00 0.00 C ATOM 791 C GLU A 49 3.638 -5.102 5.803 1.00 0.00 C ATOM 792 O GLU A 49 3.682 -6.318 5.773 1.00 0.00 O ATOM 793 CB GLU A 49 5.465 -3.548 6.407 1.00 0.00 C ATOM 794 CG GLU A 49 6.522 -2.586 5.927 1.00 0.00 C ATOM 795 CD GLU A 49 7.268 -1.911 7.050 1.00 0.00 C ATOM 796 OE1 GLU A 49 8.240 -2.496 7.554 1.00 0.00 O ATOM 797 OE2 GLU A 49 6.904 -0.770 7.418 1.00 0.00 O ATOM 0 H GLU A 49 4.491 -2.342 4.522 1.00 0.00 H new ATOM 0 HA GLU A 49 5.488 -4.930 4.771 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.722 -3.004 6.991 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.921 -4.280 7.074 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.233 -3.122 5.298 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.054 -1.825 5.302 1.00 0.00 H new ATOM 804 N SER A 50 2.600 -4.430 6.270 1.00 0.00 N ATOM 805 CA SER A 50 1.424 -5.093 6.815 1.00 0.00 C ATOM 806 C SER A 50 0.843 -6.094 5.805 1.00 0.00 C ATOM 807 O SER A 50 0.319 -7.139 6.176 1.00 0.00 O ATOM 808 CB SER A 50 0.370 -4.046 7.194 1.00 0.00 C ATOM 809 OG SER A 50 -0.713 -4.621 7.909 1.00 0.00 O ATOM 0 H SER A 50 2.547 -3.411 6.283 1.00 0.00 H new ATOM 0 HA SER A 50 1.717 -5.646 7.707 1.00 0.00 H new ATOM 0 HB2 SER A 50 0.833 -3.268 7.800 1.00 0.00 H new ATOM 0 HB3 SER A 50 -0.006 -3.565 6.291 1.00 0.00 H new ATOM 0 HG SER A 50 -1.363 -3.923 8.134 1.00 0.00 H new ATOM 815 N TYR A 51 0.963 -5.781 4.524 1.00 0.00 N ATOM 816 CA TYR A 51 0.448 -6.647 3.474 1.00 0.00 C ATOM 817 C TYR A 51 1.337 -7.883 3.345 1.00 0.00 C ATOM 818 O TYR A 51 0.859 -9.020 3.348 1.00 0.00 O ATOM 819 CB TYR A 51 0.394 -5.890 2.135 1.00 0.00 C ATOM 820 CG TYR A 51 -0.502 -6.529 1.085 1.00 0.00 C ATOM 821 CD1 TYR A 51 -0.258 -7.809 0.607 1.00 0.00 C ATOM 822 CD2 TYR A 51 -1.593 -5.844 0.579 1.00 0.00 C ATOM 823 CE1 TYR A 51 -1.077 -8.387 -0.346 1.00 0.00 C ATOM 824 CE2 TYR A 51 -2.418 -6.417 -0.377 1.00 0.00 C ATOM 825 CZ TYR A 51 -2.154 -7.688 -0.831 1.00 0.00 C ATOM 826 OH TYR A 51 -2.969 -8.259 -1.782 1.00 0.00 O ATOM 0 H TYR A 51 1.414 -4.931 4.186 1.00 0.00 H new ATOM 0 HA TYR A 51 -0.563 -6.959 3.735 1.00 0.00 H new ATOM 0 HB2 TYR A 51 0.047 -4.873 2.321 1.00 0.00 H new ATOM 0 HB3 TYR A 51 1.405 -5.814 1.734 1.00 0.00 H new ATOM 0 HD1 TYR A 51 0.587 -8.364 0.986 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -1.805 -4.847 0.935 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -0.870 -9.384 -0.707 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -3.264 -5.868 -0.763 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.894 -7.970 -1.636 1.00 0.00 H new ATOM 836 N CYS A 52 2.632 -7.657 3.241 1.00 0.00 N ATOM 837 CA CYS A 52 3.600 -8.736 3.107 1.00 0.00 C ATOM 838 C CYS A 52 3.629 -9.599 4.380 1.00 0.00 C ATOM 839 O CYS A 52 3.873 -10.800 4.332 1.00 0.00 O ATOM 840 CB CYS A 52 4.992 -8.158 2.797 1.00 0.00 C ATOM 841 SG CYS A 52 6.264 -9.392 2.457 1.00 0.00 S ATOM 0 H CYS A 52 3.045 -6.724 3.247 1.00 0.00 H new ATOM 0 HA CYS A 52 3.302 -9.378 2.278 1.00 0.00 H new ATOM 0 HB2 CYS A 52 4.911 -7.494 1.937 1.00 0.00 H new ATOM 0 HB3 CYS A 52 5.313 -7.548 3.642 1.00 0.00 H new ATOM 0 HG CYS A 52 5.870 -10.166 1.490 1.00 0.00 H new ATOM 847 N GLN A 53 3.374 -8.978 5.509 1.00 0.00 N ATOM 848 CA GLN A 53 3.335 -9.670 6.793 1.00 0.00 C ATOM 849 C GLN A 53 2.060 -10.513 6.948 1.00 0.00 C ATOM 850 O GLN A 53 2.075 -11.585 7.559 1.00 0.00 O ATOM 851 CB GLN A 53 3.448 -8.653 7.930 1.00 0.00 C ATOM 852 CG GLN A 53 4.808 -7.960 7.994 1.00 0.00 C ATOM 853 CD GLN A 53 5.935 -8.875 8.457 1.00 0.00 C ATOM 854 OE1 GLN A 53 5.619 -9.852 9.288 1.00 0.00 O flip ATOM 855 NE2 GLN A 53 7.083 -8.698 8.069 1.00 0.00 N flip ATOM 0 H GLN A 53 3.186 -7.977 5.571 1.00 0.00 H new ATOM 0 HA GLN A 53 4.182 -10.355 6.835 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.670 -7.899 7.811 1.00 0.00 H new ATOM 0 HB3 GLN A 53 3.261 -9.157 8.878 1.00 0.00 H new ATOM 0 HG2 GLN A 53 5.053 -7.566 7.008 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.741 -7.108 8.670 1.00 0.00 H new ATOM 0 HE21 GLN A 53 7.292 -7.933 7.427 1.00 0.00 H new ATOM 0 HE22 GLN A 53 7.830 -9.315 8.388 1.00 0.00 H new ATOM 864 N ARG A 54 0.961 -10.028 6.393 1.00 0.00 N ATOM 865 CA ARG A 54 -0.324 -10.710 6.513 1.00 0.00 C ATOM 866 C ARG A 54 -0.487 -11.785 5.442 1.00 0.00 C ATOM 867 O ARG A 54 -0.831 -12.929 5.736 1.00 0.00 O ATOM 868 CB ARG A 54 -1.467 -9.697 6.395 1.00 0.00 C ATOM 869 CG ARG A 54 -2.853 -10.276 6.648 1.00 0.00 C ATOM 870 CD ARG A 54 -3.043 -10.664 8.107 1.00 0.00 C ATOM 871 NE ARG A 54 -4.377 -11.218 8.356 1.00 0.00 N ATOM 872 CZ ARG A 54 -5.008 -11.169 9.533 1.00 0.00 C ATOM 873 NH1 ARG A 54 -4.450 -10.549 10.567 1.00 0.00 N ATOM 874 NH2 ARG A 54 -6.205 -11.730 9.669 1.00 0.00 N ATOM 0 H ARG A 54 0.930 -9.163 5.853 1.00 0.00 H new ATOM 0 HA ARG A 54 -0.355 -11.191 7.490 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -1.291 -8.886 7.102 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -1.446 -9.260 5.397 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -3.610 -9.545 6.364 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -3.003 -11.151 6.016 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -2.287 -11.397 8.389 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -2.890 -9.789 8.738 1.00 0.00 H new ATOM 0 HE ARG A 54 -4.856 -11.672 7.578 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -3.536 -10.108 10.464 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -4.935 -10.514 11.463 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -6.642 -12.198 8.875 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -6.687 -11.693 10.567 1.00 0.00 H new ATOM 888 N GLN A 55 -0.234 -11.415 4.197 1.00 0.00 N ATOM 889 CA GLN A 55 -0.414 -12.326 3.072 1.00 0.00 C ATOM 890 C GLN A 55 0.847 -13.130 2.778 1.00 0.00 C ATOM 891 O GLN A 55 0.803 -14.121 2.051 1.00 0.00 O ATOM 892 CB GLN A 55 -0.858 -11.558 1.819 1.00 0.00 C ATOM 893 CG GLN A 55 -2.346 -11.205 1.785 1.00 0.00 C ATOM 894 CD GLN A 55 -2.754 -10.134 2.790 1.00 0.00 C ATOM 895 OE1 GLN A 55 -1.879 -9.176 3.044 1.00 0.00 O flip ATOM 896 NE2 GLN A 55 -3.862 -10.158 3.314 1.00 0.00 N flip ATOM 0 H GLN A 55 0.098 -10.486 3.937 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.196 -13.032 3.353 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -0.278 -10.638 1.748 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -0.619 -12.155 0.939 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -2.605 -10.865 0.782 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -2.927 -12.107 1.976 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -4.513 -10.912 3.096 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -4.133 -9.424 3.968 1.00 0.00 H new ATOM 905 N GLY A 56 1.972 -12.706 3.343 1.00 0.00 N ATOM 906 CA GLY A 56 3.239 -13.413 3.142 1.00 0.00 C ATOM 907 C GLY A 56 3.688 -13.446 1.688 1.00 0.00 C ATOM 908 O GLY A 56 4.394 -14.361 1.261 1.00 0.00 O ATOM 0 H GLY A 56 2.037 -11.882 3.941 1.00 0.00 H new ATOM 0 HA2 GLY A 56 4.013 -12.935 3.743 1.00 0.00 H new ATOM 0 HA3 GLY A 56 3.138 -14.435 3.507 1.00 0.00 H new ATOM 912 N VAL A 57 3.286 -12.452 0.925 1.00 0.00 N ATOM 913 CA VAL A 57 3.634 -12.376 -0.484 1.00 0.00 C ATOM 914 C VAL A 57 4.657 -11.265 -0.729 1.00 0.00 C ATOM 915 O VAL A 57 4.783 -10.349 0.082 1.00 0.00 O ATOM 916 CB VAL A 57 2.378 -12.147 -1.362 1.00 0.00 C ATOM 917 CG1 VAL A 57 1.505 -13.392 -1.373 1.00 0.00 C ATOM 918 CG2 VAL A 57 1.584 -10.954 -0.861 1.00 0.00 C ATOM 0 H VAL A 57 2.712 -11.677 1.258 1.00 0.00 H new ATOM 0 HA VAL A 57 4.077 -13.331 -0.766 1.00 0.00 H new ATOM 0 HB VAL A 57 2.706 -11.940 -2.381 1.00 0.00 H new ATOM 0 HG11 VAL A 57 0.627 -13.215 -1.994 1.00 0.00 H new ATOM 0 HG12 VAL A 57 2.072 -14.231 -1.777 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.189 -13.624 -0.356 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.706 -10.810 -1.491 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.268 -11.133 0.167 1.00 0.00 H new ATOM 0 HG23 VAL A 57 2.207 -10.061 -0.898 1.00 0.00 H new ATOM 928 N PRO A 58 5.426 -11.349 -1.831 1.00 0.00 N ATOM 929 CA PRO A 58 6.448 -10.349 -2.159 1.00 0.00 C ATOM 930 C PRO A 58 5.850 -9.010 -2.606 1.00 0.00 C ATOM 931 O PRO A 58 5.315 -8.885 -3.700 1.00 0.00 O ATOM 932 CB PRO A 58 7.234 -10.999 -3.300 1.00 0.00 C ATOM 933 CG PRO A 58 6.274 -11.942 -3.936 1.00 0.00 C ATOM 934 CD PRO A 58 5.366 -12.429 -2.839 1.00 0.00 C ATOM 0 HA PRO A 58 7.059 -10.101 -1.291 1.00 0.00 H new ATOM 0 HB2 PRO A 58 7.586 -10.253 -4.013 1.00 0.00 H new ATOM 0 HB3 PRO A 58 8.114 -11.523 -2.926 1.00 0.00 H new ATOM 0 HG2 PRO A 58 5.703 -11.445 -4.720 1.00 0.00 H new ATOM 0 HG3 PRO A 58 6.800 -12.775 -4.403 1.00 0.00 H new ATOM 0 HD2 PRO A 58 4.349 -12.584 -3.200 1.00 0.00 H new ATOM 0 HD3 PRO A 58 5.707 -13.379 -2.429 1.00 0.00 H new ATOM 942 N MET A 59 5.956 -8.012 -1.747 1.00 0.00 N ATOM 943 CA MET A 59 5.438 -6.673 -2.020 1.00 0.00 C ATOM 944 C MET A 59 6.302 -5.915 -3.027 1.00 0.00 C ATOM 945 O MET A 59 5.944 -4.835 -3.474 1.00 0.00 O ATOM 946 CB MET A 59 5.286 -5.882 -0.715 1.00 0.00 C ATOM 947 CG MET A 59 3.855 -5.814 -0.167 1.00 0.00 C ATOM 948 SD MET A 59 3.043 -7.422 -0.005 1.00 0.00 S ATOM 949 CE MET A 59 2.328 -7.639 -1.636 1.00 0.00 C ATOM 0 H MET A 59 6.405 -8.102 -0.835 1.00 0.00 H new ATOM 0 HA MET A 59 4.454 -6.788 -2.474 1.00 0.00 H new ATOM 0 HB2 MET A 59 5.929 -6.330 0.042 1.00 0.00 H new ATOM 0 HB3 MET A 59 5.646 -4.866 -0.878 1.00 0.00 H new ATOM 0 HG2 MET A 59 3.875 -5.330 0.810 1.00 0.00 H new ATOM 0 HG3 MET A 59 3.257 -5.182 -0.824 1.00 0.00 H new ATOM 0 HE1 MET A 59 1.410 -8.221 -1.556 1.00 0.00 H new ATOM 0 HE2 MET A 59 2.103 -6.664 -2.068 1.00 0.00 H new ATOM 0 HE3 MET A 59 3.036 -8.165 -2.277 1.00 0.00 H new ATOM 959 N ASN A 60 7.454 -6.472 -3.360 1.00 0.00 N ATOM 960 CA ASN A 60 8.374 -5.835 -4.315 1.00 0.00 C ATOM 961 C ASN A 60 8.005 -6.187 -5.761 1.00 0.00 C ATOM 962 O ASN A 60 8.100 -5.354 -6.662 1.00 0.00 O ATOM 963 CB ASN A 60 9.824 -6.262 -4.041 1.00 0.00 C ATOM 964 CG ASN A 60 10.391 -5.717 -2.733 1.00 0.00 C ATOM 965 OD1 ASN A 60 9.534 -5.491 -1.752 1.00 0.00 O flip ATOM 966 ND2 ASN A 60 11.595 -5.504 -2.611 1.00 0.00 N flip ATOM 0 H ASN A 60 7.783 -7.363 -2.989 1.00 0.00 H new ATOM 0 HA ASN A 60 8.285 -4.757 -4.183 1.00 0.00 H new ATOM 0 HB2 ASN A 60 9.875 -7.351 -4.022 1.00 0.00 H new ATOM 0 HB3 ASN A 60 10.453 -5.928 -4.866 1.00 0.00 H new ATOM 0 HD21 ASN A 60 12.227 -5.690 -3.389 1.00 0.00 H new ATOM 0 HD22 ASN A 60 11.962 -5.141 -1.731 1.00 0.00 H new ATOM 973 N SER A 61 7.640 -7.445 -5.976 1.00 0.00 N ATOM 974 CA SER A 61 7.247 -7.951 -7.299 1.00 0.00 C ATOM 975 C SER A 61 6.106 -7.132 -7.940 1.00 0.00 C ATOM 976 O SER A 61 5.982 -7.063 -9.166 1.00 0.00 O ATOM 977 CB SER A 61 6.840 -9.412 -7.177 1.00 0.00 C ATOM 978 OG SER A 61 7.847 -10.158 -6.508 1.00 0.00 O ATOM 0 H SER A 61 7.606 -8.150 -5.240 1.00 0.00 H new ATOM 0 HA SER A 61 8.109 -7.851 -7.958 1.00 0.00 H new ATOM 0 HB2 SER A 61 5.900 -9.489 -6.631 1.00 0.00 H new ATOM 0 HB3 SER A 61 6.668 -9.831 -8.168 1.00 0.00 H new ATOM 0 HG SER A 61 7.568 -11.095 -6.437 1.00 0.00 H new ATOM 984 N LEU A 62 5.279 -6.525 -7.126 1.00 0.00 N ATOM 985 CA LEU A 62 4.178 -5.731 -7.620 1.00 0.00 C ATOM 986 C LEU A 62 4.255 -4.297 -7.110 1.00 0.00 C ATOM 987 O LEU A 62 5.036 -3.985 -6.213 1.00 0.00 O ATOM 988 CB LEU A 62 2.806 -6.379 -7.288 1.00 0.00 C ATOM 989 CG LEU A 62 2.632 -7.096 -5.930 1.00 0.00 C ATOM 990 CD1 LEU A 62 3.280 -8.469 -5.944 1.00 0.00 C ATOM 991 CD2 LEU A 62 3.154 -6.250 -4.777 1.00 0.00 C ATOM 0 H LEU A 62 5.347 -6.565 -6.109 1.00 0.00 H new ATOM 0 HA LEU A 62 4.264 -5.699 -8.706 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.048 -5.598 -7.348 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.583 -7.101 -8.074 1.00 0.00 H new ATOM 0 HG LEU A 62 1.563 -7.236 -5.772 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.140 -8.947 -4.975 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.820 -9.081 -6.720 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.346 -8.366 -6.147 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.014 -6.787 -3.839 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.215 -6.048 -4.925 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.607 -5.308 -4.740 1.00 0.00 H new ATOM 1003 N ARG A 63 3.448 -3.418 -7.676 1.00 0.00 N ATOM 1004 CA ARG A 63 3.447 -2.030 -7.255 1.00 0.00 C ATOM 1005 C ARG A 63 2.076 -1.610 -6.772 1.00 0.00 C ATOM 1006 O ARG A 63 1.071 -2.257 -7.073 1.00 0.00 O ATOM 1007 CB ARG A 63 3.934 -1.079 -8.363 1.00 0.00 C ATOM 1008 CG ARG A 63 3.005 -0.936 -9.568 1.00 0.00 C ATOM 1009 CD ARG A 63 3.227 -2.025 -10.605 1.00 0.00 C ATOM 1010 NE ARG A 63 2.553 -1.711 -11.876 1.00 0.00 N ATOM 1011 CZ ARG A 63 3.091 -0.973 -12.862 1.00 0.00 C ATOM 1012 NH1 ARG A 63 4.335 -0.514 -12.759 1.00 0.00 N ATOM 1013 NH2 ARG A 63 2.391 -0.712 -13.952 1.00 0.00 N ATOM 0 H ARG A 63 2.790 -3.639 -8.423 1.00 0.00 H new ATOM 0 HA ARG A 63 4.153 -1.956 -6.427 1.00 0.00 H new ATOM 0 HB2 ARG A 63 4.089 -0.092 -7.927 1.00 0.00 H new ATOM 0 HB3 ARG A 63 4.905 -1.428 -8.715 1.00 0.00 H new ATOM 0 HG2 ARG A 63 1.969 -0.966 -9.230 1.00 0.00 H new ATOM 0 HG3 ARG A 63 3.161 0.039 -10.030 1.00 0.00 H new ATOM 0 HD2 ARG A 63 4.296 -2.148 -10.780 1.00 0.00 H new ATOM 0 HD3 ARG A 63 2.855 -2.975 -10.221 1.00 0.00 H new ATOM 0 HE ARG A 63 1.612 -2.079 -12.018 1.00 0.00 H new ATOM 0 HH11 ARG A 63 4.888 -0.721 -11.927 1.00 0.00 H new ATOM 0 HH12 ARG A 63 4.736 0.045 -13.512 1.00 0.00 H new ATOM 0 HH21 ARG A 63 1.441 -1.071 -14.046 1.00 0.00 H new ATOM 0 HH22 ARG A 63 2.801 -0.152 -14.699 1.00 0.00 H new ATOM 1027 N PHE A 64 2.029 -0.505 -6.054 1.00 0.00 N ATOM 1028 CA PHE A 64 0.795 -0.011 -5.488 1.00 0.00 C ATOM 1029 C PHE A 64 0.370 1.263 -6.195 1.00 0.00 C ATOM 1030 O PHE A 64 1.034 2.310 -6.104 1.00 0.00 O ATOM 1031 CB PHE A 64 0.939 0.232 -3.982 1.00 0.00 C ATOM 1032 CG PHE A 64 1.019 -1.031 -3.152 1.00 0.00 C ATOM 1033 CD1 PHE A 64 2.041 -1.952 -3.343 1.00 0.00 C ATOM 1034 CD2 PHE A 64 0.073 -1.289 -2.172 1.00 0.00 C ATOM 1035 CE1 PHE A 64 2.118 -3.098 -2.575 1.00 0.00 C ATOM 1036 CE2 PHE A 64 0.144 -2.437 -1.402 1.00 0.00 C ATOM 1037 CZ PHE A 64 1.167 -3.340 -1.605 1.00 0.00 C ATOM 0 H PHE A 64 2.844 0.072 -5.849 1.00 0.00 H new ATOM 0 HA PHE A 64 0.024 -0.768 -5.633 1.00 0.00 H new ATOM 0 HB2 PHE A 64 1.836 0.826 -3.806 1.00 0.00 H new ATOM 0 HB3 PHE A 64 0.091 0.825 -3.639 1.00 0.00 H new ATOM 0 HD1 PHE A 64 2.786 -1.770 -4.103 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -0.730 -0.585 -2.007 1.00 0.00 H new ATOM 0 HE1 PHE A 64 2.921 -3.803 -2.734 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -0.601 -2.626 -0.643 1.00 0.00 H new ATOM 0 HZ PHE A 64 1.223 -4.236 -1.005 1.00 0.00 H new ATOM 1047 N LEU A 65 -0.719 1.169 -6.919 1.00 0.00 N ATOM 1048 CA LEU A 65 -1.240 2.288 -7.668 1.00 0.00 C ATOM 1049 C LEU A 65 -2.641 2.621 -7.227 1.00 0.00 C ATOM 1050 O LEU A 65 -3.494 1.752 -7.086 1.00 0.00 O ATOM 1051 CB LEU A 65 -1.245 1.987 -9.168 1.00 0.00 C ATOM 1052 CG LEU A 65 0.076 1.489 -9.770 1.00 0.00 C ATOM 1053 CD1 LEU A 65 -0.074 1.268 -11.267 1.00 0.00 C ATOM 1054 CD2 LEU A 65 1.203 2.468 -9.490 1.00 0.00 C ATOM 0 H LEU A 65 -1.269 0.315 -7.006 1.00 0.00 H new ATOM 0 HA LEU A 65 -0.589 3.141 -7.476 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -2.013 1.238 -9.363 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -1.541 2.893 -9.697 1.00 0.00 H new ATOM 0 HG LEU A 65 0.327 0.538 -9.299 1.00 0.00 H new ATOM 0 HD11 LEU A 65 0.871 0.915 -11.679 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -0.850 0.524 -11.449 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -0.351 2.206 -11.747 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.128 2.092 -9.927 1.00 0.00 H new ATOM 0 HD22 LEU A 65 0.961 3.436 -9.929 1.00 0.00 H new ATOM 0 HD23 LEU A 65 1.329 2.579 -8.413 1.00 0.00 H new ATOM 1066 N PHE A 66 -2.881 3.872 -7.008 1.00 0.00 N ATOM 1067 CA PHE A 66 -4.196 4.337 -6.647 1.00 0.00 C ATOM 1068 C PHE A 66 -4.839 4.954 -7.860 1.00 0.00 C ATOM 1069 O PHE A 66 -4.530 6.080 -8.218 1.00 0.00 O ATOM 1070 CB PHE A 66 -4.129 5.343 -5.487 1.00 0.00 C ATOM 1071 CG PHE A 66 -5.425 6.071 -5.221 1.00 0.00 C ATOM 1072 CD1 PHE A 66 -6.645 5.433 -5.381 1.00 0.00 C ATOM 1073 CD2 PHE A 66 -5.414 7.398 -4.823 1.00 0.00 C ATOM 1074 CE1 PHE A 66 -7.824 6.099 -5.155 1.00 0.00 C ATOM 1075 CE2 PHE A 66 -6.595 8.071 -4.587 1.00 0.00 C ATOM 1076 CZ PHE A 66 -7.802 7.420 -4.756 1.00 0.00 C ATOM 0 H PHE A 66 -2.177 4.607 -7.072 1.00 0.00 H new ATOM 0 HA PHE A 66 -4.797 3.495 -6.304 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -3.829 4.816 -4.581 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -3.351 6.076 -5.701 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -6.668 4.398 -5.688 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -4.472 7.911 -4.696 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -8.767 5.590 -5.289 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -6.576 9.104 -4.271 1.00 0.00 H new ATOM 0 HZ PHE A 66 -8.728 7.945 -4.576 1.00 0.00 H new ATOM 1086 N GLU A 67 -5.709 4.185 -8.518 1.00 0.00 N ATOM 1087 CA GLU A 67 -6.415 4.611 -9.745 1.00 0.00 C ATOM 1088 C GLU A 67 -5.465 5.282 -10.756 1.00 0.00 C ATOM 1089 O GLU A 67 -5.845 6.193 -11.491 1.00 0.00 O ATOM 1090 CB GLU A 67 -7.620 5.515 -9.412 1.00 0.00 C ATOM 1091 CG GLU A 67 -7.275 6.841 -8.770 1.00 0.00 C ATOM 1092 CD GLU A 67 -8.495 7.704 -8.542 1.00 0.00 C ATOM 1093 OE1 GLU A 67 -9.467 7.221 -7.928 1.00 0.00 O ATOM 1094 OE2 GLU A 67 -8.498 8.870 -8.990 1.00 0.00 O ATOM 0 H GLU A 67 -5.951 3.240 -8.218 1.00 0.00 H new ATOM 0 HA GLU A 67 -6.799 3.710 -10.224 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -8.173 5.708 -10.331 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -8.289 4.970 -8.746 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -6.777 6.662 -7.817 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -6.568 7.376 -9.404 1.00 0.00 H new ATOM 1101 N GLY A 68 -4.237 4.787 -10.815 1.00 0.00 N ATOM 1102 CA GLY A 68 -3.243 5.321 -11.730 1.00 0.00 C ATOM 1103 C GLY A 68 -2.163 6.137 -11.034 1.00 0.00 C ATOM 1104 O GLY A 68 -1.181 6.536 -11.657 1.00 0.00 O ATOM 0 H GLY A 68 -3.906 4.014 -10.237 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -2.776 4.497 -12.269 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -3.740 5.946 -12.472 1.00 0.00 H new ATOM 1108 N GLN A 69 -2.320 6.371 -9.741 1.00 0.00 N ATOM 1109 CA GLN A 69 -1.344 7.127 -8.969 1.00 0.00 C ATOM 1110 C GLN A 69 -0.182 6.230 -8.568 1.00 0.00 C ATOM 1111 O GLN A 69 -0.377 5.073 -8.216 1.00 0.00 O ATOM 1112 CB GLN A 69 -2.002 7.731 -7.720 1.00 0.00 C ATOM 1113 CG GLN A 69 -2.926 8.906 -8.007 1.00 0.00 C ATOM 1114 CD GLN A 69 -2.187 10.141 -8.501 1.00 0.00 C ATOM 1115 OE1 GLN A 69 -0.975 10.345 -8.011 1.00 0.00 O flip ATOM 1116 NE2 GLN A 69 -2.712 10.913 -9.298 1.00 0.00 N flip ATOM 0 H GLN A 69 -3.121 6.046 -9.199 1.00 0.00 H new ATOM 0 HA GLN A 69 -0.964 7.939 -9.589 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -2.570 6.953 -7.210 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -1.221 8.057 -7.033 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -3.662 8.608 -8.754 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -3.476 9.158 -7.100 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -3.649 10.720 -9.653 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -2.212 11.747 -9.605 1.00 0.00 H new ATOM 1125 N ARG A 70 1.018 6.765 -8.620 1.00 0.00 N ATOM 1126 CA ARG A 70 2.219 6.018 -8.280 1.00 0.00 C ATOM 1127 C ARG A 70 2.526 6.148 -6.791 1.00 0.00 C ATOM 1128 O ARG A 70 2.801 7.240 -6.299 1.00 0.00 O ATOM 1129 CB ARG A 70 3.403 6.541 -9.113 1.00 0.00 C ATOM 1130 CG ARG A 70 4.765 5.960 -8.741 1.00 0.00 C ATOM 1131 CD ARG A 70 4.873 4.485 -9.088 1.00 0.00 C ATOM 1132 NE ARG A 70 6.211 3.961 -8.804 1.00 0.00 N ATOM 1133 CZ ARG A 70 6.628 2.729 -9.114 1.00 0.00 C ATOM 1134 NH1 ARG A 70 5.814 1.884 -9.751 1.00 0.00 N ATOM 1135 NH2 ARG A 70 7.863 2.353 -8.807 1.00 0.00 N ATOM 0 H ARG A 70 1.194 7.730 -8.899 1.00 0.00 H new ATOM 0 HA ARG A 70 2.056 4.964 -8.506 1.00 0.00 H new ATOM 0 HB2 ARG A 70 3.209 6.328 -10.164 1.00 0.00 H new ATOM 0 HB3 ARG A 70 3.448 7.625 -9.011 1.00 0.00 H new ATOM 0 HG2 ARG A 70 5.548 6.512 -9.261 1.00 0.00 H new ATOM 0 HG3 ARG A 70 4.936 6.094 -7.673 1.00 0.00 H new ATOM 0 HD2 ARG A 70 4.133 3.922 -8.520 1.00 0.00 H new ATOM 0 HD3 ARG A 70 4.642 4.341 -10.143 1.00 0.00 H new ATOM 0 HE ARG A 70 6.872 4.581 -8.336 1.00 0.00 H new ATOM 0 HH11 ARG A 70 4.870 2.177 -10.003 1.00 0.00 H new ATOM 0 HH12 ARG A 70 6.136 0.945 -9.986 1.00 0.00 H new ATOM 0 HH21 ARG A 70 8.492 3.003 -8.336 1.00 0.00 H new ATOM 0 HH22 ARG A 70 8.184 1.414 -9.042 1.00 0.00 H new ATOM 1149 N ILE A 71 2.445 5.046 -6.063 1.00 0.00 N ATOM 1150 CA ILE A 71 2.777 5.053 -4.645 1.00 0.00 C ATOM 1151 C ILE A 71 4.007 4.183 -4.391 1.00 0.00 C ATOM 1152 O ILE A 71 3.902 2.961 -4.221 1.00 0.00 O ATOM 1153 CB ILE A 71 1.601 4.559 -3.739 1.00 0.00 C ATOM 1154 CG1 ILE A 71 0.398 5.518 -3.795 1.00 0.00 C ATOM 1155 CG2 ILE A 71 2.068 4.394 -2.296 1.00 0.00 C ATOM 1156 CD1 ILE A 71 -0.438 5.408 -5.052 1.00 0.00 C ATOM 0 H ILE A 71 2.154 4.139 -6.427 1.00 0.00 H new ATOM 0 HA ILE A 71 2.980 6.090 -4.379 1.00 0.00 H new ATOM 0 HB ILE A 71 1.279 3.591 -4.124 1.00 0.00 H new ATOM 0 HG12 ILE A 71 -0.241 5.329 -2.932 1.00 0.00 H new ATOM 0 HG13 ILE A 71 0.762 6.542 -3.705 1.00 0.00 H new ATOM 0 HG21 ILE A 71 1.236 4.050 -1.681 1.00 0.00 H new ATOM 0 HG22 ILE A 71 2.875 3.663 -2.256 1.00 0.00 H new ATOM 0 HG23 ILE A 71 2.427 5.351 -1.918 1.00 0.00 H new ATOM 0 HD11 ILE A 71 -1.262 6.120 -5.004 1.00 0.00 H new ATOM 0 HD12 ILE A 71 0.182 5.628 -5.921 1.00 0.00 H new ATOM 0 HD13 ILE A 71 -0.836 4.397 -5.137 1.00 0.00 H new ATOM 1168 N ALA A 72 5.179 4.791 -4.374 1.00 0.00 N ATOM 1169 CA ALA A 72 6.391 4.036 -4.152 1.00 0.00 C ATOM 1170 C ALA A 72 6.925 4.234 -2.739 1.00 0.00 C ATOM 1171 O ALA A 72 7.882 4.971 -2.515 1.00 0.00 O ATOM 1172 CB ALA A 72 7.448 4.398 -5.186 1.00 0.00 C ATOM 0 H ALA A 72 5.314 5.793 -4.510 1.00 0.00 H new ATOM 0 HA ALA A 72 6.146 2.980 -4.264 1.00 0.00 H new ATOM 0 HB1 ALA A 72 8.352 3.818 -5.000 1.00 0.00 H new ATOM 0 HB2 ALA A 72 7.072 4.174 -6.184 1.00 0.00 H new ATOM 0 HB3 ALA A 72 7.678 5.461 -5.115 1.00 0.00 H new ATOM 1178 N ASP A 73 6.276 3.560 -1.787 1.00 0.00 N ATOM 1179 CA ASP A 73 6.677 3.531 -0.360 1.00 0.00 C ATOM 1180 C ASP A 73 7.042 4.903 0.207 1.00 0.00 C ATOM 1181 O ASP A 73 7.905 5.013 1.076 1.00 0.00 O ATOM 1182 CB ASP A 73 7.834 2.553 -0.163 1.00 0.00 C ATOM 1183 CG ASP A 73 7.454 1.155 -0.573 1.00 0.00 C ATOM 1184 OD1 ASP A 73 6.376 0.692 -0.153 1.00 0.00 O ATOM 1185 OD2 ASP A 73 8.211 0.527 -1.336 1.00 0.00 O ATOM 0 H ASP A 73 5.441 3.006 -1.979 1.00 0.00 H new ATOM 0 HA ASP A 73 5.802 3.197 0.198 1.00 0.00 H new ATOM 0 HB2 ASP A 73 8.693 2.883 -0.747 1.00 0.00 H new ATOM 0 HB3 ASP A 73 8.139 2.556 0.883 1.00 0.00 H new ATOM 1190 N ASN A 74 6.362 5.942 -0.240 1.00 0.00 N ATOM 1191 CA ASN A 74 6.657 7.291 0.233 1.00 0.00 C ATOM 1192 C ASN A 74 5.438 8.192 0.137 1.00 0.00 C ATOM 1193 O ASN A 74 5.315 9.165 0.871 1.00 0.00 O ATOM 1194 CB ASN A 74 7.831 7.906 -0.544 1.00 0.00 C ATOM 1195 CG ASN A 74 7.473 8.298 -1.962 1.00 0.00 C ATOM 1196 OD1 ASN A 74 6.637 7.670 -2.614 1.00 0.00 O ATOM 1197 ND2 ASN A 74 8.097 9.338 -2.443 1.00 0.00 N ATOM 0 H ASN A 74 5.607 5.885 -0.924 1.00 0.00 H new ATOM 0 HA ASN A 74 6.940 7.210 1.283 1.00 0.00 H new ATOM 0 HB2 ASN A 74 8.189 8.787 -0.011 1.00 0.00 H new ATOM 0 HB3 ASN A 74 8.654 7.192 -0.569 1.00 0.00 H new ATOM 0 HD21 ASN A 74 7.899 9.658 -3.391 1.00 0.00 H new ATOM 0 HD22 ASN A 74 8.783 9.831 -1.871 1.00 0.00 H new ATOM 1204 N HIS A 75 4.530 7.870 -0.775 1.00 0.00 N ATOM 1205 CA HIS A 75 3.335 8.658 -0.959 1.00 0.00 C ATOM 1206 C HIS A 75 2.451 8.618 0.278 1.00 0.00 C ATOM 1207 O HIS A 75 2.418 7.623 1.012 1.00 0.00 O ATOM 1208 CB HIS A 75 2.564 8.192 -2.186 1.00 0.00 C ATOM 1209 CG HIS A 75 2.278 9.297 -3.151 1.00 0.00 C ATOM 1210 ND1 HIS A 75 2.674 9.274 -4.467 1.00 0.00 N ATOM 1211 CD2 HIS A 75 1.625 10.469 -2.983 1.00 0.00 C ATOM 1212 CE1 HIS A 75 2.283 10.378 -5.063 1.00 0.00 C ATOM 1213 NE2 HIS A 75 1.644 11.119 -4.186 1.00 0.00 N ATOM 0 H HIS A 75 4.606 7.065 -1.397 1.00 0.00 H new ATOM 0 HA HIS A 75 3.641 9.692 -1.118 1.00 0.00 H new ATOM 0 HB2 HIS A 75 3.134 7.413 -2.693 1.00 0.00 H new ATOM 0 HB3 HIS A 75 1.623 7.742 -1.868 1.00 0.00 H new ATOM 0 HD1 HIS A 75 3.192 8.516 -4.913 1.00 0.00 H new ATOM 0 HD2 HIS A 75 1.173 10.825 -2.069 1.00 0.00 H new ATOM 0 HE1 HIS A 75 2.457 10.633 -6.098 1.00 0.00 H new ATOM 1222 N THR A 76 1.740 9.698 0.508 1.00 0.00 N ATOM 1223 CA THR A 76 0.888 9.836 1.662 1.00 0.00 C ATOM 1224 C THR A 76 -0.576 9.941 1.237 1.00 0.00 C ATOM 1225 O THR A 76 -0.872 10.380 0.119 1.00 0.00 O ATOM 1226 CB THR A 76 1.270 11.099 2.458 1.00 0.00 C ATOM 1227 OG1 THR A 76 1.157 12.249 1.615 1.00 0.00 O ATOM 1228 CG2 THR A 76 2.695 11.001 2.973 1.00 0.00 C ATOM 0 H THR A 76 1.738 10.511 -0.107 1.00 0.00 H new ATOM 0 HA THR A 76 1.020 8.954 2.288 1.00 0.00 H new ATOM 0 HB THR A 76 0.593 11.188 3.307 1.00 0.00 H new ATOM 0 HG1 THR A 76 1.398 13.052 2.123 1.00 0.00 H new ATOM 0 HG21 THR A 76 2.943 11.903 3.532 1.00 0.00 H new ATOM 0 HG22 THR A 76 2.787 10.133 3.626 1.00 0.00 H new ATOM 0 HG23 THR A 76 3.380 10.896 2.131 1.00 0.00 H new ATOM 1236 N PRO A 77 -1.514 9.546 2.121 1.00 0.00 N ATOM 1237 CA PRO A 77 -2.952 9.608 1.829 1.00 0.00 C ATOM 1238 C PRO A 77 -3.438 11.041 1.615 1.00 0.00 C ATOM 1239 O PRO A 77 -4.408 11.283 0.891 1.00 0.00 O ATOM 1240 CB PRO A 77 -3.610 8.993 3.078 1.00 0.00 C ATOM 1241 CG PRO A 77 -2.577 9.087 4.150 1.00 0.00 C ATOM 1242 CD PRO A 77 -1.246 8.998 3.464 1.00 0.00 C ATOM 0 HA PRO A 77 -3.200 9.082 0.907 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -4.514 9.535 3.354 1.00 0.00 H new ATOM 0 HB3 PRO A 77 -3.901 7.958 2.901 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -2.670 10.025 4.698 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -2.695 8.282 4.875 1.00 0.00 H new ATOM 0 HD2 PRO A 77 -0.485 9.575 3.989 1.00 0.00 H new ATOM 0 HD3 PRO A 77 -0.888 7.970 3.414 1.00 0.00 H new ATOM 1250 N LYS A 78 -2.735 11.995 2.212 1.00 0.00 N ATOM 1251 CA LYS A 78 -3.103 13.403 2.105 1.00 0.00 C ATOM 1252 C LYS A 78 -2.735 13.941 0.731 1.00 0.00 C ATOM 1253 O LYS A 78 -3.442 14.764 0.157 1.00 0.00 O ATOM 1254 CB LYS A 78 -2.398 14.240 3.193 1.00 0.00 C ATOM 1255 CG LYS A 78 -0.872 14.189 3.122 1.00 0.00 C ATOM 1256 CD LYS A 78 -0.222 15.379 3.817 1.00 0.00 C ATOM 1257 CE LYS A 78 1.296 15.266 3.798 1.00 0.00 C ATOM 1258 NZ LYS A 78 1.949 16.375 4.537 1.00 0.00 N ATOM 0 H LYS A 78 -1.904 11.820 2.777 1.00 0.00 H new ATOM 0 HA LYS A 78 -4.181 13.481 2.247 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -2.721 15.277 3.106 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -2.718 13.887 4.173 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -0.520 13.266 3.581 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -0.559 14.165 2.078 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -0.527 16.302 3.324 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -0.572 15.437 4.848 1.00 0.00 H new ATOM 0 HE2 LYS A 78 1.593 14.314 4.237 1.00 0.00 H new ATOM 0 HE3 LYS A 78 1.646 15.264 2.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 2.982 16.258 4.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 1.687 17.283 4.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 1.637 16.363 5.529 1.00 0.00 H new ATOM 1272 N GLU A 79 -1.636 13.445 0.195 1.00 0.00 N ATOM 1273 CA GLU A 79 -1.114 13.904 -1.076 1.00 0.00 C ATOM 1274 C GLU A 79 -1.883 13.269 -2.227 1.00 0.00 C ATOM 1275 O GLU A 79 -2.019 13.845 -3.305 1.00 0.00 O ATOM 1276 CB GLU A 79 0.358 13.528 -1.168 1.00 0.00 C ATOM 1277 CG GLU A 79 1.075 14.097 -2.372 1.00 0.00 C ATOM 1278 CD GLU A 79 1.350 15.573 -2.230 1.00 0.00 C ATOM 1279 OE1 GLU A 79 2.394 15.929 -1.647 1.00 0.00 O ATOM 1280 OE2 GLU A 79 0.526 16.385 -2.690 1.00 0.00 O ATOM 0 H GLU A 79 -1.079 12.710 0.631 1.00 0.00 H new ATOM 0 HA GLU A 79 -1.226 14.986 -1.143 1.00 0.00 H new ATOM 0 HB2 GLU A 79 0.864 13.868 -0.265 1.00 0.00 H new ATOM 0 HB3 GLU A 79 0.442 12.441 -1.190 1.00 0.00 H new ATOM 0 HG2 GLU A 79 2.016 13.567 -2.516 1.00 0.00 H new ATOM 0 HG3 GLU A 79 0.473 13.926 -3.265 1.00 0.00 H new ATOM 1287 N LEU A 80 -2.390 12.077 -1.989 1.00 0.00 N ATOM 1288 CA LEU A 80 -3.117 11.334 -3.005 1.00 0.00 C ATOM 1289 C LEU A 80 -4.533 11.840 -3.170 1.00 0.00 C ATOM 1290 O LEU A 80 -5.210 11.496 -4.136 1.00 0.00 O ATOM 1291 CB LEU A 80 -3.148 9.865 -2.644 1.00 0.00 C ATOM 1292 CG LEU A 80 -1.804 9.167 -2.641 1.00 0.00 C ATOM 1293 CD1 LEU A 80 -1.908 7.873 -1.884 1.00 0.00 C ATOM 1294 CD2 LEU A 80 -1.330 8.918 -4.064 1.00 0.00 C ATOM 0 H LEU A 80 -2.312 11.596 -1.093 1.00 0.00 H new ATOM 0 HA LEU A 80 -2.596 11.477 -3.951 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -3.594 9.761 -1.655 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -3.804 9.350 -3.346 1.00 0.00 H new ATOM 0 HG LEU A 80 -1.072 9.807 -2.148 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -0.939 7.373 -1.883 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -2.212 8.076 -0.857 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -2.648 7.231 -2.362 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -0.363 8.416 -4.043 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -2.054 8.290 -4.584 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -1.233 9.869 -4.587 1.00 0.00 H new ATOM 1306 N GLY A 81 -4.995 12.658 -2.238 1.00 0.00 N ATOM 1307 CA GLY A 81 -6.340 13.167 -2.357 1.00 0.00 C ATOM 1308 C GLY A 81 -7.387 12.149 -1.949 1.00 0.00 C ATOM 1309 O GLY A 81 -8.552 12.271 -2.316 1.00 0.00 O ATOM 0 H GLY A 81 -4.475 12.972 -1.419 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -6.444 14.058 -1.737 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -6.519 13.473 -3.388 1.00 0.00 H new ATOM 1313 N MET A 82 -6.990 11.130 -1.189 1.00 0.00 N ATOM 1314 CA MET A 82 -7.923 10.065 -0.847 1.00 0.00 C ATOM 1315 C MET A 82 -8.362 10.173 0.614 1.00 0.00 C ATOM 1316 O MET A 82 -7.866 11.024 1.360 1.00 0.00 O ATOM 1317 CB MET A 82 -7.324 8.687 -1.154 1.00 0.00 C ATOM 1318 CG MET A 82 -6.153 8.279 -0.282 1.00 0.00 C ATOM 1319 SD MET A 82 -5.383 6.756 -0.867 1.00 0.00 S ATOM 1320 CE MET A 82 -4.294 6.366 0.490 1.00 0.00 C ATOM 0 H MET A 82 -6.050 11.022 -0.807 1.00 0.00 H new ATOM 0 HA MET A 82 -8.811 10.181 -1.468 1.00 0.00 H new ATOM 0 HB2 MET A 82 -8.109 7.938 -1.053 1.00 0.00 H new ATOM 0 HB3 MET A 82 -7.002 8.673 -2.195 1.00 0.00 H new ATOM 0 HG2 MET A 82 -5.413 9.079 -0.269 1.00 0.00 H new ATOM 0 HG3 MET A 82 -6.494 8.143 0.744 1.00 0.00 H new ATOM 0 HE1 MET A 82 -4.154 5.286 0.546 1.00 0.00 H new ATOM 0 HE2 MET A 82 -3.330 6.849 0.333 1.00 0.00 H new ATOM 0 HE3 MET A 82 -4.732 6.724 1.422 1.00 0.00 H new ATOM 1330 N GLU A 83 -9.279 9.310 1.027 1.00 0.00 N ATOM 1331 CA GLU A 83 -9.832 9.351 2.372 1.00 0.00 C ATOM 1332 C GLU A 83 -10.102 7.922 2.866 1.00 0.00 C ATOM 1333 O GLU A 83 -9.484 6.971 2.389 1.00 0.00 O ATOM 1334 CB GLU A 83 -11.114 10.195 2.397 1.00 0.00 C ATOM 1335 CG GLU A 83 -11.328 10.943 3.712 1.00 0.00 C ATOM 1336 CD GLU A 83 -12.594 11.761 3.719 1.00 0.00 C ATOM 1337 OE1 GLU A 83 -13.656 11.217 4.064 1.00 0.00 O ATOM 1338 OE2 GLU A 83 -12.531 12.964 3.392 1.00 0.00 O ATOM 0 H GLU A 83 -9.659 8.565 0.442 1.00 0.00 H new ATOM 0 HA GLU A 83 -9.111 9.818 3.043 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -11.081 10.916 1.580 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -11.970 9.546 2.214 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -11.360 10.225 4.532 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -10.476 11.598 3.895 1.00 0.00 H new ATOM 1345 N GLU A 84 -10.994 7.764 3.839 1.00 0.00 N ATOM 1346 CA GLU A 84 -11.272 6.453 4.395 1.00 0.00 C ATOM 1347 C GLU A 84 -12.028 5.560 3.410 1.00 0.00 C ATOM 1348 O GLU A 84 -12.737 6.041 2.518 1.00 0.00 O ATOM 1349 CB GLU A 84 -12.036 6.550 5.717 1.00 0.00 C ATOM 1350 CG GLU A 84 -13.500 6.900 5.583 1.00 0.00 C ATOM 1351 CD GLU A 84 -14.214 6.768 6.900 1.00 0.00 C ATOM 1352 OE1 GLU A 84 -14.026 5.734 7.580 1.00 0.00 O ATOM 1353 OE2 GLU A 84 -14.963 7.682 7.269 1.00 0.00 O ATOM 0 H GLU A 84 -11.532 8.525 4.254 1.00 0.00 H new ATOM 0 HA GLU A 84 -10.305 5.991 4.592 1.00 0.00 H new ATOM 0 HB2 GLU A 84 -11.952 5.597 6.239 1.00 0.00 H new ATOM 0 HB3 GLU A 84 -11.554 7.300 6.344 1.00 0.00 H new ATOM 0 HG2 GLU A 84 -13.600 7.920 5.213 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -13.967 6.246 4.846 1.00 0.00 H new ATOM 1360 N GLU A 85 -11.878 4.246 3.601 1.00 0.00 N ATOM 1361 CA GLU A 85 -12.475 3.216 2.755 1.00 0.00 C ATOM 1362 C GLU A 85 -12.005 3.320 1.337 1.00 0.00 C ATOM 1363 O GLU A 85 -12.648 2.812 0.418 1.00 0.00 O ATOM 1364 CB GLU A 85 -13.991 3.250 2.817 1.00 0.00 C ATOM 1365 CG GLU A 85 -14.508 3.049 4.200 1.00 0.00 C ATOM 1366 CD GLU A 85 -16.006 2.874 4.253 1.00 0.00 C ATOM 1367 OE1 GLU A 85 -16.729 3.889 4.241 1.00 0.00 O ATOM 1368 OE2 GLU A 85 -16.469 1.717 4.321 1.00 0.00 O ATOM 0 H GLU A 85 -11.324 3.863 4.367 1.00 0.00 H new ATOM 0 HA GLU A 85 -12.142 2.256 3.149 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -14.346 4.207 2.435 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -14.396 2.476 2.165 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -14.030 2.172 4.636 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -14.226 3.904 4.815 1.00 0.00 H new ATOM 1375 N ASP A 86 -10.874 3.957 1.137 1.00 0.00 N ATOM 1376 CA ASP A 86 -10.362 4.095 -0.184 1.00 0.00 C ATOM 1377 C ASP A 86 -9.757 2.799 -0.657 1.00 0.00 C ATOM 1378 O ASP A 86 -9.361 1.954 0.151 1.00 0.00 O ATOM 1379 CB ASP A 86 -9.359 5.227 -0.271 1.00 0.00 C ATOM 1380 CG ASP A 86 -9.945 6.455 -0.952 1.00 0.00 C ATOM 1381 OD1 ASP A 86 -10.581 7.279 -0.266 1.00 0.00 O ATOM 1382 OD2 ASP A 86 -9.790 6.594 -2.179 1.00 0.00 O ATOM 0 H ASP A 86 -10.305 4.379 1.871 1.00 0.00 H new ATOM 0 HA ASP A 86 -11.195 4.343 -0.842 1.00 0.00 H new ATOM 0 HB2 ASP A 86 -9.025 5.493 0.732 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -8.480 4.892 -0.822 1.00 0.00 H new ATOM 1387 N VAL A 87 -9.676 2.630 -1.955 1.00 0.00 N ATOM 1388 CA VAL A 87 -9.164 1.409 -2.514 1.00 0.00 C ATOM 1389 C VAL A 87 -7.878 1.652 -3.295 1.00 0.00 C ATOM 1390 O VAL A 87 -7.768 2.595 -4.079 1.00 0.00 O ATOM 1391 CB VAL A 87 -10.219 0.698 -3.412 1.00 0.00 C ATOM 1392 CG1 VAL A 87 -10.617 1.569 -4.595 1.00 0.00 C ATOM 1393 CG2 VAL A 87 -9.710 -0.660 -3.883 1.00 0.00 C ATOM 0 H VAL A 87 -9.960 3.327 -2.643 1.00 0.00 H new ATOM 0 HA VAL A 87 -8.937 0.749 -1.677 1.00 0.00 H new ATOM 0 HB VAL A 87 -11.110 0.534 -2.806 1.00 0.00 H new ATOM 0 HG11 VAL A 87 -11.354 1.044 -5.202 1.00 0.00 H new ATOM 0 HG12 VAL A 87 -11.045 2.503 -4.231 1.00 0.00 H new ATOM 0 HG13 VAL A 87 -9.737 1.785 -5.200 1.00 0.00 H new ATOM 0 HG21 VAL A 87 -10.466 -1.135 -4.508 1.00 0.00 H new ATOM 0 HG22 VAL A 87 -8.795 -0.526 -4.459 1.00 0.00 H new ATOM 0 HG23 VAL A 87 -9.505 -1.291 -3.019 1.00 0.00 H new ATOM 1403 N ILE A 88 -6.904 0.806 -3.061 1.00 0.00 N ATOM 1404 CA ILE A 88 -5.647 0.880 -3.771 1.00 0.00 C ATOM 1405 C ILE A 88 -5.490 -0.376 -4.607 1.00 0.00 C ATOM 1406 O ILE A 88 -5.919 -1.462 -4.199 1.00 0.00 O ATOM 1407 CB ILE A 88 -4.438 1.022 -2.822 1.00 0.00 C ATOM 1408 CG1 ILE A 88 -4.657 2.170 -1.814 1.00 0.00 C ATOM 1409 CG2 ILE A 88 -3.162 1.243 -3.624 1.00 0.00 C ATOM 1410 CD1 ILE A 88 -4.736 3.543 -2.444 1.00 0.00 C ATOM 0 H ILE A 88 -6.958 0.051 -2.378 1.00 0.00 H new ATOM 0 HA ILE A 88 -5.666 1.771 -4.399 1.00 0.00 H new ATOM 0 HB ILE A 88 -4.336 0.097 -2.255 1.00 0.00 H new ATOM 0 HG12 ILE A 88 -5.578 1.983 -1.262 1.00 0.00 H new ATOM 0 HG13 ILE A 88 -3.843 2.162 -1.089 1.00 0.00 H new ATOM 0 HG21 ILE A 88 -2.317 1.342 -2.943 1.00 0.00 H new ATOM 0 HG22 ILE A 88 -2.997 0.393 -4.287 1.00 0.00 H new ATOM 0 HG23 ILE A 88 -3.258 2.152 -4.217 1.00 0.00 H new ATOM 0 HD11 ILE A 88 -4.891 4.292 -1.667 1.00 0.00 H new ATOM 0 HD12 ILE A 88 -3.806 3.755 -2.972 1.00 0.00 H new ATOM 0 HD13 ILE A 88 -5.568 3.573 -3.148 1.00 0.00 H new ATOM 1422 N GLU A 89 -4.893 -0.244 -5.769 1.00 0.00 N ATOM 1423 CA GLU A 89 -4.757 -1.356 -6.678 1.00 0.00 C ATOM 1424 C GLU A 89 -3.304 -1.776 -6.808 1.00 0.00 C ATOM 1425 O GLU A 89 -2.422 -0.960 -7.074 1.00 0.00 O ATOM 1426 CB GLU A 89 -5.325 -0.969 -8.032 1.00 0.00 C ATOM 1427 CG GLU A 89 -6.673 -0.286 -7.930 1.00 0.00 C ATOM 1428 CD GLU A 89 -7.355 -0.130 -9.264 1.00 0.00 C ATOM 1429 OE1 GLU A 89 -7.768 -1.159 -9.849 1.00 0.00 O ATOM 1430 OE2 GLU A 89 -7.501 1.018 -9.730 1.00 0.00 O ATOM 0 H GLU A 89 -4.491 0.630 -6.108 1.00 0.00 H new ATOM 0 HA GLU A 89 -5.312 -2.207 -6.283 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -4.624 -0.305 -8.539 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -5.421 -1.862 -8.649 1.00 0.00 H new ATOM 0 HG2 GLU A 89 -7.316 -0.861 -7.264 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -6.543 0.697 -7.477 1.00 0.00 H new ATOM 1437 N VAL A 90 -3.048 -3.044 -6.611 1.00 0.00 N ATOM 1438 CA VAL A 90 -1.703 -3.567 -6.679 1.00 0.00 C ATOM 1439 C VAL A 90 -1.490 -4.355 -7.960 1.00 0.00 C ATOM 1440 O VAL A 90 -1.975 -5.486 -8.115 1.00 0.00 O ATOM 1441 CB VAL A 90 -1.379 -4.452 -5.460 1.00 0.00 C ATOM 1442 CG1 VAL A 90 0.025 -5.002 -5.552 1.00 0.00 C ATOM 1443 CG2 VAL A 90 -1.556 -3.671 -4.178 1.00 0.00 C ATOM 0 H VAL A 90 -3.761 -3.742 -6.400 1.00 0.00 H new ATOM 0 HA VAL A 90 -1.025 -2.713 -6.673 1.00 0.00 H new ATOM 0 HB VAL A 90 -2.074 -5.292 -5.455 1.00 0.00 H new ATOM 0 HG11 VAL A 90 0.230 -5.623 -4.680 1.00 0.00 H new ATOM 0 HG12 VAL A 90 0.122 -5.602 -6.457 1.00 0.00 H new ATOM 0 HG13 VAL A 90 0.737 -4.178 -5.586 1.00 0.00 H new ATOM 0 HG21 VAL A 90 -1.323 -4.311 -3.327 1.00 0.00 H new ATOM 0 HG22 VAL A 90 -0.886 -2.812 -4.180 1.00 0.00 H new ATOM 0 HG23 VAL A 90 -2.587 -3.326 -4.101 1.00 0.00 H new ATOM 1453 N TYR A 91 -0.744 -3.772 -8.869 1.00 0.00 N ATOM 1454 CA TYR A 91 -0.496 -4.380 -10.163 1.00 0.00 C ATOM 1455 C TYR A 91 0.831 -5.112 -10.157 1.00 0.00 C ATOM 1456 O TYR A 91 1.800 -4.646 -9.563 1.00 0.00 O ATOM 1457 CB TYR A 91 -0.472 -3.317 -11.252 1.00 0.00 C ATOM 1458 CG TYR A 91 -1.776 -2.580 -11.457 1.00 0.00 C ATOM 1459 CD1 TYR A 91 -2.131 -1.514 -10.644 1.00 0.00 C ATOM 1460 CD2 TYR A 91 -2.639 -2.936 -12.481 1.00 0.00 C ATOM 1461 CE1 TYR A 91 -3.305 -0.823 -10.848 1.00 0.00 C ATOM 1462 CE2 TYR A 91 -3.819 -2.255 -12.691 1.00 0.00 C ATOM 1463 CZ TYR A 91 -4.149 -1.197 -11.873 1.00 0.00 C ATOM 1464 OH TYR A 91 -5.323 -0.502 -12.092 1.00 0.00 O ATOM 0 H TYR A 91 -0.292 -2.867 -8.737 1.00 0.00 H new ATOM 0 HA TYR A 91 -1.300 -5.088 -10.364 1.00 0.00 H new ATOM 0 HB2 TYR A 91 0.304 -2.590 -11.012 1.00 0.00 H new ATOM 0 HB3 TYR A 91 -0.187 -3.789 -12.193 1.00 0.00 H new ATOM 0 HD1 TYR A 91 -1.476 -1.221 -9.837 1.00 0.00 H new ATOM 0 HD2 TYR A 91 -2.382 -3.763 -13.127 1.00 0.00 H new ATOM 0 HE1 TYR A 91 -3.564 0.008 -10.208 1.00 0.00 H new ATOM 0 HE2 TYR A 91 -4.481 -2.549 -13.492 1.00 0.00 H new ATOM 0 HH TYR A 91 -5.799 -0.895 -12.853 1.00 0.00 H new ATOM 1474 N GLN A 92 0.885 -6.252 -10.822 1.00 0.00 N ATOM 1475 CA GLN A 92 2.107 -7.043 -10.890 1.00 0.00 C ATOM 1476 C GLN A 92 3.070 -6.471 -11.919 1.00 0.00 C ATOM 1477 O GLN A 92 2.775 -6.439 -13.115 1.00 0.00 O ATOM 1478 CB GLN A 92 1.783 -8.508 -11.208 1.00 0.00 C ATOM 1479 CG GLN A 92 3.007 -9.371 -11.503 1.00 0.00 C ATOM 1480 CD GLN A 92 3.998 -9.418 -10.359 1.00 0.00 C ATOM 1481 OE1 GLN A 92 3.625 -9.354 -9.191 1.00 0.00 O ATOM 1482 NE2 GLN A 92 5.267 -9.513 -10.693 1.00 0.00 N ATOM 0 H GLN A 92 0.095 -6.655 -11.326 1.00 0.00 H new ATOM 0 HA GLN A 92 2.592 -7.001 -9.915 1.00 0.00 H new ATOM 0 HB2 GLN A 92 1.243 -8.940 -10.366 1.00 0.00 H new ATOM 0 HB3 GLN A 92 1.113 -8.542 -12.067 1.00 0.00 H new ATOM 0 HG2 GLN A 92 2.681 -10.385 -11.733 1.00 0.00 H new ATOM 0 HG3 GLN A 92 3.507 -8.987 -12.392 1.00 0.00 H new ATOM 0 HE21 GLN A 92 5.533 -9.564 -11.676 1.00 0.00 H new ATOM 0 HE22 GLN A 92 5.985 -9.536 -9.969 1.00 0.00 H new ATOM 1491 N GLU A 93 4.227 -6.024 -11.443 1.00 0.00 N ATOM 1492 CA GLU A 93 5.254 -5.438 -12.286 1.00 0.00 C ATOM 1493 C GLU A 93 6.448 -5.070 -11.437 1.00 0.00 C ATOM 1494 O GLU A 93 6.362 -4.216 -10.545 1.00 0.00 O ATOM 1495 CB GLU A 93 4.725 -4.209 -13.029 1.00 0.00 C ATOM 1496 CG GLU A 93 5.740 -3.537 -13.948 1.00 0.00 C ATOM 1497 CD GLU A 93 6.243 -4.452 -15.048 1.00 0.00 C ATOM 1498 OE1 GLU A 93 5.454 -4.803 -15.953 1.00 0.00 O ATOM 1499 OE2 GLU A 93 7.441 -4.810 -15.026 1.00 0.00 O ATOM 0 H GLU A 93 4.477 -6.060 -10.455 1.00 0.00 H new ATOM 0 HA GLU A 93 5.553 -6.171 -13.035 1.00 0.00 H new ATOM 0 HB2 GLU A 93 3.858 -4.504 -13.621 1.00 0.00 H new ATOM 0 HB3 GLU A 93 4.378 -3.479 -12.297 1.00 0.00 H new ATOM 0 HG2 GLU A 93 5.286 -2.654 -14.397 1.00 0.00 H new ATOM 0 HG3 GLU A 93 6.587 -3.193 -13.354 1.00 0.00 H new