USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 364 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 36 CYS SG : rot 180:sc= 0.106 USER MOD Set 1.2: A 40 ASN : amide:sc= -1.1 K(o=-0.99,f=-2.1) USER MOD Single : A 21 LYS NZ :NH3+ 154:sc= -1.84! (180deg=-3.65!) USER MOD Single : A 23 CYS SG : rot 180:sc= -1.45! USER MOD Single : A 24 CYS SG : rot 180:sc= -0.037 USER MOD Single : A 26 CYS SG : rot -140:sc= 0.125 USER MOD Single : A 27 LYS NZ :NH3+ 164:sc= -0.0727 (180deg=-0.372) USER MOD Single : A 30 LYS NZ :NH3+ 163:sc= -0.0263 (180deg=-0.326) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0686 USER MOD Single : A 42 GLN :FLIP amide:sc=-0.00911 F(o=-1,f=-0.0091) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 166:sc= -0.0585 (180deg=-0.275) USER MOD Single : A 47 CYS SG : rot 150:sc= -1.45 USER MOD Single : A 48 LYS NZ :NH3+ -175:sc= -1.06 (180deg=-1.09) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 CYS SG : rot -29:sc= 0.262 USER MOD Single : A 58 MET CE :methyl -142:sc= -2.34! (180deg=-5.69!) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 300 N PRO A 20 -0.104 3.016 -4.848 1.00 0.00 N ATOM 301 CA PRO A 20 -1.135 3.454 -5.779 1.00 0.00 C ATOM 302 C PRO A 20 -0.540 4.113 -7.019 1.00 0.00 C ATOM 303 O PRO A 20 -0.763 5.298 -7.272 1.00 0.00 O ATOM 304 CB PRO A 20 -1.909 4.470 -4.946 1.00 0.00 C ATOM 305 CG PRO A 20 -0.880 5.096 -4.060 1.00 0.00 C ATOM 306 CD PRO A 20 0.226 4.079 -3.879 1.00 0.00 C ATOM 0 HA PRO A 20 -1.742 2.634 -6.162 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -2.393 5.214 -5.578 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -2.694 3.988 -4.363 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -0.492 6.012 -4.506 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -1.314 5.369 -3.098 1.00 0.00 H new ATOM 0 HD2 PRO A 20 1.205 4.514 -4.081 1.00 0.00 H new ATOM 0 HD3 PRO A 20 0.252 3.695 -2.859 1.00 0.00 H new ATOM 314 N LYS A 21 0.218 3.336 -7.789 1.00 0.00 N ATOM 315 CA LYS A 21 0.861 3.844 -8.997 1.00 0.00 C ATOM 316 C LYS A 21 1.764 5.030 -8.659 1.00 0.00 C ATOM 317 O LYS A 21 1.338 6.182 -8.744 1.00 0.00 O ATOM 318 CB LYS A 21 -0.186 4.257 -10.036 1.00 0.00 C ATOM 319 CG LYS A 21 -1.032 3.100 -10.544 1.00 0.00 C ATOM 320 CD LYS A 21 -2.032 3.552 -11.598 1.00 0.00 C ATOM 321 CE LYS A 21 -3.279 4.163 -10.974 1.00 0.00 C ATOM 322 NZ LYS A 21 -2.982 5.435 -10.260 1.00 0.00 N ATOM 0 H LYS A 21 0.402 2.351 -7.597 1.00 0.00 H new ATOM 0 HA LYS A 21 1.471 3.046 -9.421 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.841 5.010 -9.599 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.319 4.725 -10.881 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.383 2.332 -10.964 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.565 2.645 -9.709 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.561 4.282 -12.256 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.316 2.701 -12.217 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.019 4.349 -11.752 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.721 3.451 -10.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.836 6.028 -10.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.680 5.225 -9.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.222 5.942 -10.756 1.00 0.00 H new ATOM 336 N PRO A 22 3.026 4.761 -8.266 1.00 0.00 N ATOM 337 CA PRO A 22 3.988 5.809 -7.903 1.00 0.00 C ATOM 338 C PRO A 22 4.104 6.893 -8.968 1.00 0.00 C ATOM 339 O PRO A 22 3.814 6.662 -10.141 1.00 0.00 O ATOM 340 CB PRO A 22 5.321 5.059 -7.755 1.00 0.00 C ATOM 341 CG PRO A 22 5.084 3.703 -8.333 1.00 0.00 C ATOM 342 CD PRO A 22 3.622 3.423 -8.150 1.00 0.00 C ATOM 0 HA PRO A 22 3.681 6.332 -6.997 1.00 0.00 H new ATOM 0 HB2 PRO A 22 6.122 5.576 -8.283 1.00 0.00 H new ATOM 0 HB3 PRO A 22 5.620 4.993 -6.709 1.00 0.00 H new ATOM 0 HG2 PRO A 22 5.357 3.676 -9.388 1.00 0.00 H new ATOM 0 HG3 PRO A 22 5.691 2.952 -7.827 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.241 2.741 -8.911 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.414 2.968 -7.181 1.00 0.00 H new ATOM 350 N CYS A 23 4.530 8.077 -8.543 1.00 0.00 N ATOM 351 CA CYS A 23 4.684 9.208 -9.448 1.00 0.00 C ATOM 352 C CYS A 23 6.146 9.635 -9.548 1.00 0.00 C ATOM 353 O CYS A 23 6.786 9.451 -10.583 1.00 0.00 O ATOM 354 CB CYS A 23 3.820 10.378 -8.976 1.00 0.00 C ATOM 355 SG CYS A 23 3.874 10.659 -7.190 1.00 0.00 S ATOM 0 H CYS A 23 4.775 8.278 -7.574 1.00 0.00 H new ATOM 0 HA CYS A 23 4.354 8.900 -10.440 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.145 11.285 -9.486 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.787 10.197 -9.274 1.00 0.00 H new ATOM 0 HG CYS A 23 3.114 11.669 -6.887 1.00 0.00 H new ATOM 361 N CYS A 24 6.667 10.204 -8.463 1.00 0.00 N ATOM 362 CA CYS A 24 8.053 10.659 -8.426 1.00 0.00 C ATOM 363 C CYS A 24 8.443 11.104 -7.020 1.00 0.00 C ATOM 364 O CYS A 24 9.599 10.972 -6.616 1.00 0.00 O ATOM 365 CB CYS A 24 8.263 11.811 -9.410 1.00 0.00 C ATOM 366 SG CYS A 24 7.164 13.220 -9.139 1.00 0.00 S ATOM 0 H CYS A 24 6.149 10.361 -7.598 1.00 0.00 H new ATOM 0 HA CYS A 24 8.689 9.822 -8.715 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.296 12.151 -9.340 1.00 0.00 H new ATOM 0 HB3 CYS A 24 8.117 11.440 -10.424 1.00 0.00 H new ATOM 0 HG CYS A 24 7.418 14.144 -10.018 1.00 0.00 H new ATOM 372 N VAL A 25 7.473 11.633 -6.279 1.00 0.00 N ATOM 373 CA VAL A 25 7.715 12.100 -4.918 1.00 0.00 C ATOM 374 C VAL A 25 8.219 10.970 -4.025 1.00 0.00 C ATOM 375 O VAL A 25 8.796 11.217 -2.966 1.00 0.00 O ATOM 376 CB VAL A 25 6.442 12.704 -4.293 1.00 0.00 C ATOM 377 CG1 VAL A 25 5.919 13.850 -5.146 1.00 0.00 C ATOM 378 CG2 VAL A 25 5.373 11.637 -4.112 1.00 0.00 C ATOM 0 H VAL A 25 6.511 11.749 -6.599 1.00 0.00 H new ATOM 0 HA VAL A 25 8.480 12.874 -4.985 1.00 0.00 H new ATOM 0 HB VAL A 25 6.698 13.099 -3.310 1.00 0.00 H new ATOM 0 HG11 VAL A 25 5.020 14.263 -4.688 1.00 0.00 H new ATOM 0 HG12 VAL A 25 6.680 14.627 -5.217 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.682 13.482 -6.144 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.483 12.085 -3.670 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.119 11.208 -5.081 1.00 0.00 H new ATOM 0 HG23 VAL A 25 5.749 10.853 -3.455 1.00 0.00 H new ATOM 388 N CYS A 26 7.995 9.733 -4.458 1.00 0.00 N ATOM 389 CA CYS A 26 8.427 8.567 -3.694 1.00 0.00 C ATOM 390 C CYS A 26 9.948 8.546 -3.560 1.00 0.00 C ATOM 391 O CYS A 26 10.666 8.457 -4.555 1.00 0.00 O ATOM 392 CB CYS A 26 7.937 7.281 -4.361 1.00 0.00 C ATOM 393 SG CYS A 26 6.276 7.407 -5.065 1.00 0.00 S ATOM 0 H CYS A 26 7.518 9.512 -5.332 1.00 0.00 H new ATOM 0 HA CYS A 26 7.993 8.631 -2.696 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.636 7.004 -5.151 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.950 6.475 -3.627 1.00 0.00 H new ATOM 0 HG CYS A 26 5.623 6.306 -4.837 1.00 0.00 H new ATOM 399 N LYS A 27 10.424 8.632 -2.322 1.00 0.00 N ATOM 400 CA LYS A 27 11.854 8.633 -2.040 1.00 0.00 C ATOM 401 C LYS A 27 12.542 7.390 -2.606 1.00 0.00 C ATOM 402 O LYS A 27 11.901 6.361 -2.822 1.00 0.00 O ATOM 403 CB LYS A 27 12.080 8.715 -0.531 1.00 0.00 C ATOM 404 CG LYS A 27 11.584 10.012 0.092 1.00 0.00 C ATOM 405 CD LYS A 27 12.357 11.214 -0.429 1.00 0.00 C ATOM 406 CE LYS A 27 11.907 12.501 0.243 1.00 0.00 C ATOM 407 NZ LYS A 27 12.110 12.457 1.718 1.00 0.00 N ATOM 0 H LYS A 27 9.834 8.702 -1.493 1.00 0.00 H new ATOM 0 HA LYS A 27 12.293 9.504 -2.526 1.00 0.00 H new ATOM 0 HB2 LYS A 27 11.577 7.876 -0.051 1.00 0.00 H new ATOM 0 HB3 LYS A 27 13.145 8.608 -0.326 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.523 10.139 -0.125 1.00 0.00 H new ATOM 0 HG3 LYS A 27 11.683 9.957 1.176 1.00 0.00 H new ATOM 0 HD2 LYS A 27 13.423 11.065 -0.255 1.00 0.00 H new ATOM 0 HD3 LYS A 27 12.218 11.298 -1.507 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.461 13.342 -0.175 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.853 12.674 0.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.053 13.421 2.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.373 11.865 2.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 13.046 12.054 1.928 1.00 0.00 H new ATOM 421 N PRO A 28 13.867 7.473 -2.852 1.00 0.00 N ATOM 422 CA PRO A 28 14.651 6.353 -3.390 1.00 0.00 C ATOM 423 C PRO A 28 14.508 5.084 -2.555 1.00 0.00 C ATOM 424 O PRO A 28 14.819 3.988 -3.022 1.00 0.00 O ATOM 425 CB PRO A 28 16.092 6.863 -3.338 1.00 0.00 C ATOM 426 CG PRO A 28 15.971 8.346 -3.374 1.00 0.00 C ATOM 427 CD PRO A 28 14.703 8.671 -2.637 1.00 0.00 C ATOM 0 HA PRO A 28 14.319 6.074 -4.390 1.00 0.00 H new ATOM 0 HB2 PRO A 28 16.597 6.529 -2.432 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.674 6.493 -4.182 1.00 0.00 H new ATOM 0 HG2 PRO A 28 16.831 8.820 -2.901 1.00 0.00 H new ATOM 0 HG3 PRO A 28 15.931 8.710 -4.401 1.00 0.00 H new ATOM 0 HD2 PRO A 28 14.888 8.847 -1.577 1.00 0.00 H new ATOM 0 HD3 PRO A 28 14.228 9.569 -3.031 1.00 0.00 H new ATOM 435 N GLU A 29 14.051 5.244 -1.315 1.00 0.00 N ATOM 436 CA GLU A 29 13.866 4.113 -0.410 1.00 0.00 C ATOM 437 C GLU A 29 13.158 2.961 -1.117 1.00 0.00 C ATOM 438 O GLU A 29 13.521 1.796 -0.943 1.00 0.00 O ATOM 439 CB GLU A 29 13.061 4.544 0.817 1.00 0.00 C ATOM 440 CG GLU A 29 13.748 5.613 1.649 1.00 0.00 C ATOM 441 CD GLU A 29 15.081 5.152 2.206 1.00 0.00 C ATOM 442 OE1 GLU A 29 16.105 5.320 1.510 1.00 0.00 O ATOM 443 OE2 GLU A 29 15.101 4.622 3.336 1.00 0.00 O ATOM 0 H GLU A 29 13.802 6.148 -0.914 1.00 0.00 H new ATOM 0 HA GLU A 29 14.850 3.770 -0.090 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.090 4.917 0.492 1.00 0.00 H new ATOM 0 HB3 GLU A 29 12.874 3.672 1.443 1.00 0.00 H new ATOM 0 HG2 GLU A 29 13.902 6.501 1.037 1.00 0.00 H new ATOM 0 HG3 GLU A 29 13.095 5.903 2.472 1.00 0.00 H new ATOM 450 N LYS A 30 12.150 3.294 -1.915 1.00 0.00 N ATOM 451 CA LYS A 30 11.396 2.288 -2.654 1.00 0.00 C ATOM 452 C LYS A 30 12.312 1.513 -3.597 1.00 0.00 C ATOM 453 O LYS A 30 12.219 0.290 -3.702 1.00 0.00 O ATOM 454 CB LYS A 30 10.267 2.948 -3.447 1.00 0.00 C ATOM 455 CG LYS A 30 9.456 1.967 -4.280 1.00 0.00 C ATOM 456 CD LYS A 30 8.405 2.679 -5.113 1.00 0.00 C ATOM 457 CE LYS A 30 7.646 1.704 -5.999 1.00 0.00 C ATOM 458 NZ LYS A 30 6.941 0.663 -5.201 1.00 0.00 N ATOM 0 H LYS A 30 11.836 4.252 -2.067 1.00 0.00 H new ATOM 0 HA LYS A 30 10.964 1.589 -1.937 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.600 3.462 -2.755 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.691 3.707 -4.105 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.123 1.407 -4.935 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.973 1.244 -3.623 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.706 3.196 -4.455 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.882 3.439 -5.731 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.922 2.250 -6.603 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.340 1.224 -6.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.219 0.203 -5.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.626 -0.048 -4.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.485 1.106 -4.378 1.00 0.00 H new ATOM 472 N GLU A 31 13.194 2.237 -4.280 1.00 0.00 N ATOM 473 CA GLU A 31 14.131 1.621 -5.213 1.00 0.00 C ATOM 474 C GLU A 31 15.033 0.622 -4.495 1.00 0.00 C ATOM 475 O GLU A 31 15.237 -0.495 -4.969 1.00 0.00 O ATOM 476 CB GLU A 31 14.978 2.692 -5.903 1.00 0.00 C ATOM 477 CG GLU A 31 15.992 2.130 -6.885 1.00 0.00 C ATOM 478 CD GLU A 31 16.810 3.211 -7.562 1.00 0.00 C ATOM 479 OE1 GLU A 31 17.799 3.675 -6.955 1.00 0.00 O ATOM 480 OE2 GLU A 31 16.465 3.593 -8.698 1.00 0.00 O ATOM 0 H GLU A 31 13.279 3.251 -4.205 1.00 0.00 H new ATOM 0 HA GLU A 31 13.555 1.086 -5.968 1.00 0.00 H new ATOM 0 HB2 GLU A 31 14.318 3.381 -6.430 1.00 0.00 H new ATOM 0 HB3 GLU A 31 15.503 3.272 -5.144 1.00 0.00 H new ATOM 0 HG2 GLU A 31 16.661 1.448 -6.360 1.00 0.00 H new ATOM 0 HG3 GLU A 31 15.472 1.545 -7.643 1.00 0.00 H new ATOM 487 N GLU A 32 15.573 1.033 -3.350 1.00 0.00 N ATOM 488 CA GLU A 32 16.451 0.169 -2.570 1.00 0.00 C ATOM 489 C GLU A 32 15.729 -1.109 -2.155 1.00 0.00 C ATOM 490 O GLU A 32 16.309 -2.194 -2.179 1.00 0.00 O ATOM 491 CB GLU A 32 16.970 0.907 -1.335 1.00 0.00 C ATOM 492 CG GLU A 32 17.865 2.088 -1.667 1.00 0.00 C ATOM 493 CD GLU A 32 18.469 2.728 -0.433 1.00 0.00 C ATOM 494 OE1 GLU A 32 19.567 2.300 -0.019 1.00 0.00 O ATOM 495 OE2 GLU A 32 17.844 3.657 0.120 1.00 0.00 O ATOM 0 H GLU A 32 15.418 1.956 -2.944 1.00 0.00 H new ATOM 0 HA GLU A 32 17.299 -0.104 -3.197 1.00 0.00 H new ATOM 0 HB2 GLU A 32 16.121 1.258 -0.748 1.00 0.00 H new ATOM 0 HB3 GLU A 32 17.523 0.207 -0.709 1.00 0.00 H new ATOM 0 HG2 GLU A 32 18.666 1.757 -2.329 1.00 0.00 H new ATOM 0 HG3 GLU A 32 17.288 2.834 -2.213 1.00 0.00 H new ATOM 502 N ARG A 33 14.463 -0.974 -1.771 1.00 0.00 N ATOM 503 CA ARG A 33 13.665 -2.124 -1.362 1.00 0.00 C ATOM 504 C ARG A 33 13.527 -3.112 -2.514 1.00 0.00 C ATOM 505 O ARG A 33 13.714 -4.319 -2.342 1.00 0.00 O ATOM 506 CB ARG A 33 12.280 -1.673 -0.892 1.00 0.00 C ATOM 507 CG ARG A 33 11.397 -2.814 -0.410 1.00 0.00 C ATOM 508 CD ARG A 33 10.017 -2.317 -0.008 1.00 0.00 C ATOM 509 NE ARG A 33 9.304 -1.718 -1.133 1.00 0.00 N ATOM 510 CZ ARG A 33 8.239 -0.933 -1.000 1.00 0.00 C ATOM 511 NH1 ARG A 33 7.763 -0.653 0.207 1.00 0.00 N ATOM 512 NH2 ARG A 33 7.650 -0.428 -2.074 1.00 0.00 N ATOM 0 H ARG A 33 13.969 -0.082 -1.735 1.00 0.00 H new ATOM 0 HA ARG A 33 14.174 -2.618 -0.534 1.00 0.00 H new ATOM 0 HB2 ARG A 33 12.397 -0.950 -0.085 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.778 -1.158 -1.711 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.301 -3.560 -1.199 1.00 0.00 H new ATOM 0 HG3 ARG A 33 11.869 -3.308 0.439 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.434 -3.147 0.390 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.114 -1.583 0.792 1.00 0.00 H new ATOM 0 HE ARG A 33 9.643 -1.913 -2.075 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.214 -1.040 1.036 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.946 -0.051 0.306 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.013 -0.641 -3.003 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.833 0.174 -1.972 1.00 0.00 H new ATOM 526 N ASP A 34 13.205 -2.586 -3.692 1.00 0.00 N ATOM 527 CA ASP A 34 13.041 -3.409 -4.884 1.00 0.00 C ATOM 528 C ASP A 34 14.294 -4.239 -5.144 1.00 0.00 C ATOM 529 O ASP A 34 14.231 -5.468 -5.222 1.00 0.00 O ATOM 530 CB ASP A 34 12.737 -2.527 -6.097 1.00 0.00 C ATOM 531 CG ASP A 34 12.484 -3.336 -7.352 1.00 0.00 C ATOM 532 OD1 ASP A 34 13.464 -3.672 -8.051 1.00 0.00 O ATOM 533 OD2 ASP A 34 11.305 -3.635 -7.638 1.00 0.00 O ATOM 0 H ASP A 34 13.052 -1.589 -3.846 1.00 0.00 H new ATOM 0 HA ASP A 34 12.204 -4.088 -4.719 1.00 0.00 H new ATOM 0 HB2 ASP A 34 11.864 -1.910 -5.884 1.00 0.00 H new ATOM 0 HB3 ASP A 34 13.573 -1.849 -6.268 1.00 0.00 H new ATOM 538 N THR A 35 15.430 -3.558 -5.275 1.00 0.00 N ATOM 539 CA THR A 35 16.703 -4.226 -5.522 1.00 0.00 C ATOM 540 C THR A 35 16.941 -5.330 -4.495 1.00 0.00 C ATOM 541 O THR A 35 17.334 -6.450 -4.841 1.00 0.00 O ATOM 542 CB THR A 35 17.875 -3.227 -5.476 1.00 0.00 C ATOM 543 OG1 THR A 35 17.416 -1.919 -5.839 1.00 0.00 O ATOM 544 CG2 THR A 35 18.985 -3.653 -6.423 1.00 0.00 C ATOM 0 H THR A 35 15.494 -2.542 -5.214 1.00 0.00 H new ATOM 0 HA THR A 35 16.653 -4.664 -6.519 1.00 0.00 H new ATOM 0 HB THR A 35 18.268 -3.209 -4.460 1.00 0.00 H new ATOM 0 HG1 THR A 35 18.166 -1.288 -5.806 1.00 0.00 H new ATOM 0 HG21 THR A 35 19.802 -2.933 -6.374 1.00 0.00 H new ATOM 0 HG22 THR A 35 19.352 -4.638 -6.134 1.00 0.00 H new ATOM 0 HG23 THR A 35 18.599 -3.694 -7.441 1.00 0.00 H new ATOM 552 N CYS A 36 16.691 -5.002 -3.229 1.00 0.00 N ATOM 553 CA CYS A 36 16.864 -5.959 -2.145 1.00 0.00 C ATOM 554 C CYS A 36 16.098 -7.238 -2.451 1.00 0.00 C ATOM 555 O CYS A 36 16.606 -8.340 -2.258 1.00 0.00 O ATOM 556 CB CYS A 36 16.381 -5.363 -0.821 1.00 0.00 C ATOM 557 SG CYS A 36 16.572 -6.466 0.599 1.00 0.00 S ATOM 0 H CYS A 36 16.368 -4.081 -2.932 1.00 0.00 H new ATOM 0 HA CYS A 36 17.925 -6.192 -2.054 1.00 0.00 H new ATOM 0 HB2 CYS A 36 16.930 -4.441 -0.628 1.00 0.00 H new ATOM 0 HB3 CYS A 36 15.330 -5.093 -0.919 1.00 0.00 H new ATOM 0 HG CYS A 36 16.138 -5.872 1.671 1.00 0.00 H new ATOM 563 N ILE A 37 14.873 -7.080 -2.940 1.00 0.00 N ATOM 564 CA ILE A 37 14.039 -8.223 -3.284 1.00 0.00 C ATOM 565 C ILE A 37 14.562 -8.919 -4.539 1.00 0.00 C ATOM 566 O ILE A 37 14.330 -10.111 -4.740 1.00 0.00 O ATOM 567 CB ILE A 37 12.574 -7.797 -3.508 1.00 0.00 C ATOM 568 CG1 ILE A 37 12.040 -7.076 -2.269 1.00 0.00 C ATOM 569 CG2 ILE A 37 11.711 -9.009 -3.838 1.00 0.00 C ATOM 570 CD1 ILE A 37 10.663 -6.476 -2.459 1.00 0.00 C ATOM 0 H ILE A 37 14.437 -6.173 -3.106 1.00 0.00 H new ATOM 0 HA ILE A 37 14.079 -8.918 -2.445 1.00 0.00 H new ATOM 0 HB ILE A 37 12.534 -7.110 -4.353 1.00 0.00 H new ATOM 0 HG12 ILE A 37 12.009 -7.779 -1.436 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.736 -6.284 -1.992 1.00 0.00 H new ATOM 0 HG21 ILE A 37 10.680 -8.690 -3.993 1.00 0.00 H new ATOM 0 HG22 ILE A 37 12.084 -9.485 -4.745 1.00 0.00 H new ATOM 0 HG23 ILE A 37 11.751 -9.720 -3.012 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.351 -5.982 -1.539 1.00 0.00 H new ATOM 0 HD12 ILE A 37 10.692 -5.748 -3.270 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.953 -7.265 -2.705 1.00 0.00 H new ATOM 582 N LEU A 38 15.274 -8.169 -5.378 1.00 0.00 N ATOM 583 CA LEU A 38 15.822 -8.723 -6.613 1.00 0.00 C ATOM 584 C LEU A 38 16.864 -9.800 -6.332 1.00 0.00 C ATOM 585 O LEU A 38 16.760 -10.916 -6.841 1.00 0.00 O ATOM 586 CB LEU A 38 16.445 -7.624 -7.479 1.00 0.00 C ATOM 587 CG LEU A 38 15.486 -6.533 -7.958 1.00 0.00 C ATOM 588 CD1 LEU A 38 16.211 -5.561 -8.877 1.00 0.00 C ATOM 589 CD2 LEU A 38 14.285 -7.142 -8.667 1.00 0.00 C ATOM 0 H LEU A 38 15.484 -7.182 -5.226 1.00 0.00 H new ATOM 0 HA LEU A 38 14.991 -9.177 -7.153 1.00 0.00 H new ATOM 0 HB2 LEU A 38 17.249 -7.153 -6.913 1.00 0.00 H new ATOM 0 HB3 LEU A 38 16.901 -8.090 -8.352 1.00 0.00 H new ATOM 0 HG LEU A 38 15.124 -5.987 -7.087 1.00 0.00 H new ATOM 0 HD11 LEU A 38 15.517 -4.790 -9.211 1.00 0.00 H new ATOM 0 HD12 LEU A 38 17.037 -5.097 -8.337 1.00 0.00 H new ATOM 0 HD13 LEU A 38 16.599 -6.099 -9.742 1.00 0.00 H new ATOM 0 HD21 LEU A 38 13.617 -6.347 -8.999 1.00 0.00 H new ATOM 0 HD22 LEU A 38 14.624 -7.715 -9.530 1.00 0.00 H new ATOM 0 HD23 LEU A 38 13.753 -7.801 -7.981 1.00 0.00 H new ATOM 601 N PHE A 39 17.872 -9.473 -5.521 1.00 0.00 N ATOM 602 CA PHE A 39 18.924 -10.446 -5.217 1.00 0.00 C ATOM 603 C PHE A 39 18.619 -11.267 -3.963 1.00 0.00 C ATOM 604 O PHE A 39 18.853 -12.477 -3.943 1.00 0.00 O ATOM 605 CB PHE A 39 20.296 -9.770 -5.097 1.00 0.00 C ATOM 606 CG PHE A 39 20.305 -8.500 -4.293 1.00 0.00 C ATOM 607 CD1 PHE A 39 20.420 -8.536 -2.913 1.00 0.00 C ATOM 608 CD2 PHE A 39 20.219 -7.271 -4.923 1.00 0.00 C ATOM 609 CE1 PHE A 39 20.444 -7.368 -2.176 1.00 0.00 C ATOM 610 CE2 PHE A 39 20.246 -6.099 -4.192 1.00 0.00 C ATOM 611 CZ PHE A 39 20.358 -6.147 -2.817 1.00 0.00 C ATOM 0 H PHE A 39 17.982 -8.564 -5.072 1.00 0.00 H new ATOM 0 HA PHE A 39 18.952 -11.138 -6.058 1.00 0.00 H new ATOM 0 HB2 PHE A 39 20.994 -10.475 -4.645 1.00 0.00 H new ATOM 0 HB3 PHE A 39 20.667 -9.552 -6.099 1.00 0.00 H new ATOM 0 HD1 PHE A 39 20.492 -9.488 -2.408 1.00 0.00 H new ATOM 0 HD2 PHE A 39 20.130 -7.227 -5.998 1.00 0.00 H new ATOM 0 HE1 PHE A 39 20.530 -7.409 -1.100 1.00 0.00 H new ATOM 0 HE2 PHE A 39 20.180 -5.146 -4.696 1.00 0.00 H new ATOM 0 HZ PHE A 39 20.378 -5.232 -2.243 1.00 0.00 H new ATOM 621 N ASN A 40 18.102 -10.625 -2.920 1.00 0.00 N ATOM 622 CA ASN A 40 17.781 -11.336 -1.682 1.00 0.00 C ATOM 623 C ASN A 40 16.401 -11.981 -1.761 1.00 0.00 C ATOM 624 O ASN A 40 16.277 -13.205 -1.726 1.00 0.00 O ATOM 625 CB ASN A 40 17.850 -10.395 -0.475 1.00 0.00 C ATOM 626 CG ASN A 40 19.261 -9.934 -0.176 1.00 0.00 C ATOM 627 OD1 ASN A 40 20.231 -10.637 -0.460 1.00 0.00 O ATOM 628 ND2 ASN A 40 19.384 -8.746 0.408 1.00 0.00 N ATOM 0 H ASN A 40 17.897 -9.626 -2.904 1.00 0.00 H new ATOM 0 HA ASN A 40 18.525 -12.123 -1.554 1.00 0.00 H new ATOM 0 HB2 ASN A 40 17.219 -9.526 -0.660 1.00 0.00 H new ATOM 0 HB3 ASN A 40 17.444 -10.902 0.400 1.00 0.00 H new ATOM 0 HD21 ASN A 40 20.309 -8.384 0.638 1.00 0.00 H new ATOM 0 HD22 ASN A 40 18.553 -8.196 0.626 1.00 0.00 H new ATOM 635 N GLY A 41 15.366 -11.153 -1.871 1.00 0.00 N ATOM 636 CA GLY A 41 14.011 -11.669 -1.953 1.00 0.00 C ATOM 637 C GLY A 41 13.087 -11.055 -0.920 1.00 0.00 C ATOM 638 O GLY A 41 13.442 -10.078 -0.259 1.00 0.00 O ATOM 0 H GLY A 41 15.441 -10.136 -1.905 1.00 0.00 H new ATOM 0 HA2 GLY A 41 13.613 -11.477 -2.950 1.00 0.00 H new ATOM 0 HA3 GLY A 41 14.030 -12.751 -1.820 1.00 0.00 H new ATOM 642 N GLN A 42 11.897 -11.633 -0.782 1.00 0.00 N ATOM 643 CA GLN A 42 10.912 -11.146 0.175 1.00 0.00 C ATOM 644 C GLN A 42 10.920 -11.994 1.443 1.00 0.00 C ATOM 645 O GLN A 42 10.160 -11.734 2.376 1.00 0.00 O ATOM 646 CB GLN A 42 9.513 -11.160 -0.445 1.00 0.00 C ATOM 647 CG GLN A 42 9.384 -10.279 -1.676 1.00 0.00 C ATOM 648 CD GLN A 42 7.989 -10.307 -2.273 1.00 0.00 C ATOM 649 OE1 GLN A 42 7.307 -11.440 -2.140 1.00 0.00 O flip ATOM 650 NE2 GLN A 42 7.530 -9.323 -2.851 1.00 0.00 N flip ATOM 0 H GLN A 42 11.592 -12.442 -1.324 1.00 0.00 H new ATOM 0 HA GLN A 42 11.177 -10.122 0.438 1.00 0.00 H new ATOM 0 HB2 GLN A 42 9.254 -12.184 -0.713 1.00 0.00 H new ATOM 0 HB3 GLN A 42 8.790 -10.833 0.303 1.00 0.00 H new ATOM 0 HG2 GLN A 42 9.641 -9.253 -1.412 1.00 0.00 H new ATOM 0 HG3 GLN A 42 10.103 -10.605 -2.428 1.00 0.00 H new ATOM 0 HE21 GLN A 42 8.087 -8.472 -2.931 1.00 0.00 H new ATOM 0 HE22 GLN A 42 6.592 -9.358 -3.250 1.00 0.00 H new ATOM 659 N ASP A 43 11.782 -13.006 1.474 1.00 0.00 N ATOM 660 CA ASP A 43 11.876 -13.890 2.632 1.00 0.00 C ATOM 661 C ASP A 43 13.317 -14.314 2.890 1.00 0.00 C ATOM 662 O ASP A 43 13.570 -15.237 3.666 1.00 0.00 O ATOM 663 CB ASP A 43 10.998 -15.126 2.426 1.00 0.00 C ATOM 664 CG ASP A 43 11.396 -15.920 1.197 1.00 0.00 C ATOM 665 OD1 ASP A 43 10.979 -15.538 0.083 1.00 0.00 O ATOM 666 OD2 ASP A 43 12.122 -16.925 1.348 1.00 0.00 O ATOM 0 H ASP A 43 12.423 -13.234 0.714 1.00 0.00 H new ATOM 0 HA ASP A 43 11.523 -13.338 3.503 1.00 0.00 H new ATOM 0 HB2 ASP A 43 11.064 -15.766 3.306 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.957 -14.817 2.334 1.00 0.00 H new ATOM 671 N SER A 44 14.260 -13.636 2.240 1.00 0.00 N ATOM 672 CA SER A 44 15.675 -13.943 2.412 1.00 0.00 C ATOM 673 C SER A 44 16.060 -13.841 3.882 1.00 0.00 C ATOM 674 O SER A 44 16.644 -14.761 4.453 1.00 0.00 O ATOM 675 CB SER A 44 16.532 -12.983 1.589 1.00 0.00 C ATOM 676 OG SER A 44 17.858 -13.465 1.456 1.00 0.00 O ATOM 0 H SER A 44 14.069 -12.872 1.591 1.00 0.00 H new ATOM 0 HA SER A 44 15.851 -14.961 2.065 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.089 -12.852 0.602 1.00 0.00 H new ATOM 0 HB3 SER A 44 16.545 -12.003 2.066 1.00 0.00 H new ATOM 0 HG SER A 44 18.384 -12.832 0.924 1.00 0.00 H new ATOM 682 N GLU A 45 15.721 -12.707 4.482 1.00 0.00 N ATOM 683 CA GLU A 45 16.010 -12.459 5.886 1.00 0.00 C ATOM 684 C GLU A 45 14.865 -11.684 6.526 1.00 0.00 C ATOM 685 O GLU A 45 14.032 -12.259 7.225 1.00 0.00 O ATOM 686 CB GLU A 45 17.319 -11.678 6.033 1.00 0.00 C ATOM 687 CG GLU A 45 18.559 -12.494 5.707 1.00 0.00 C ATOM 688 CD GLU A 45 18.816 -13.591 6.721 1.00 0.00 C ATOM 689 OE1 GLU A 45 19.396 -13.292 7.785 1.00 0.00 O ATOM 690 OE2 GLU A 45 18.439 -14.751 6.451 1.00 0.00 O ATOM 0 H GLU A 45 15.241 -11.939 4.012 1.00 0.00 H new ATOM 0 HA GLU A 45 16.118 -13.418 6.394 1.00 0.00 H new ATOM 0 HB2 GLU A 45 17.287 -10.806 5.379 1.00 0.00 H new ATOM 0 HB3 GLU A 45 17.397 -11.307 7.055 1.00 0.00 H new ATOM 0 HG2 GLU A 45 18.448 -12.937 4.717 1.00 0.00 H new ATOM 0 HG3 GLU A 45 19.424 -11.833 5.665 1.00 0.00 H new ATOM 697 N LYS A 46 14.825 -10.382 6.257 1.00 0.00 N ATOM 698 CA LYS A 46 13.789 -9.504 6.795 1.00 0.00 C ATOM 699 C LYS A 46 13.790 -8.160 6.077 1.00 0.00 C ATOM 700 O LYS A 46 14.438 -7.209 6.517 1.00 0.00 O ATOM 701 CB LYS A 46 13.981 -9.282 8.291 1.00 0.00 C ATOM 702 CG LYS A 46 13.189 -10.243 9.164 1.00 0.00 C ATOM 703 CD LYS A 46 11.692 -10.007 9.042 1.00 0.00 C ATOM 704 CE LYS A 46 10.902 -10.946 9.941 1.00 0.00 C ATOM 705 NZ LYS A 46 11.250 -10.764 11.378 1.00 0.00 N ATOM 0 H LYS A 46 15.505 -9.907 5.663 1.00 0.00 H new ATOM 0 HA LYS A 46 12.829 -9.994 6.632 1.00 0.00 H new ATOM 0 HB2 LYS A 46 15.040 -9.379 8.530 1.00 0.00 H new ATOM 0 HB3 LYS A 46 13.691 -8.260 8.537 1.00 0.00 H new ATOM 0 HG2 LYS A 46 13.420 -11.269 8.879 1.00 0.00 H new ATOM 0 HG3 LYS A 46 13.493 -10.125 10.204 1.00 0.00 H new ATOM 0 HD2 LYS A 46 11.463 -8.974 9.304 1.00 0.00 H new ATOM 0 HD3 LYS A 46 11.384 -10.149 8.006 1.00 0.00 H new ATOM 0 HE2 LYS A 46 9.835 -10.771 9.801 1.00 0.00 H new ATOM 0 HE3 LYS A 46 11.097 -11.978 9.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 10.538 -11.238 11.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 12.186 -11.178 11.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 11.269 -9.749 11.605 1.00 0.00 H new ATOM 719 N CYS A 47 13.065 -8.087 4.965 1.00 0.00 N ATOM 720 CA CYS A 47 12.980 -6.858 4.185 1.00 0.00 C ATOM 721 C CYS A 47 11.686 -6.113 4.495 1.00 0.00 C ATOM 722 O CYS A 47 11.346 -5.132 3.833 1.00 0.00 O ATOM 723 CB CYS A 47 13.058 -7.169 2.690 1.00 0.00 C ATOM 724 SG CYS A 47 11.710 -8.210 2.082 1.00 0.00 S ATOM 0 H CYS A 47 12.528 -8.866 4.584 1.00 0.00 H new ATOM 0 HA CYS A 47 13.822 -6.222 4.458 1.00 0.00 H new ATOM 0 HB2 CYS A 47 13.058 -6.231 2.134 1.00 0.00 H new ATOM 0 HB3 CYS A 47 14.007 -7.663 2.481 1.00 0.00 H new ATOM 0 HG CYS A 47 11.466 -7.921 0.838 1.00 0.00 H new ATOM 730 N LYS A 48 10.971 -6.587 5.511 1.00 0.00 N ATOM 731 CA LYS A 48 9.712 -5.972 5.915 1.00 0.00 C ATOM 732 C LYS A 48 9.950 -4.581 6.495 1.00 0.00 C ATOM 733 O LYS A 48 9.057 -3.733 6.492 1.00 0.00 O ATOM 734 CB LYS A 48 9.003 -6.855 6.945 1.00 0.00 C ATOM 735 CG LYS A 48 7.630 -6.343 7.346 1.00 0.00 C ATOM 736 CD LYS A 48 6.964 -7.267 8.353 1.00 0.00 C ATOM 737 CE LYS A 48 5.578 -6.770 8.732 1.00 0.00 C ATOM 738 NZ LYS A 48 5.622 -5.411 9.340 1.00 0.00 N ATOM 0 H LYS A 48 11.243 -7.396 6.070 1.00 0.00 H new ATOM 0 HA LYS A 48 9.080 -5.873 5.033 1.00 0.00 H new ATOM 0 HB2 LYS A 48 8.901 -7.862 6.539 1.00 0.00 H new ATOM 0 HB3 LYS A 48 9.627 -6.932 7.836 1.00 0.00 H new ATOM 0 HG2 LYS A 48 7.723 -5.344 7.773 1.00 0.00 H new ATOM 0 HG3 LYS A 48 7.001 -6.254 6.460 1.00 0.00 H new ATOM 0 HD2 LYS A 48 6.890 -8.271 7.934 1.00 0.00 H new ATOM 0 HD3 LYS A 48 7.583 -7.339 9.247 1.00 0.00 H new ATOM 0 HE2 LYS A 48 4.944 -6.751 7.845 1.00 0.00 H new ATOM 0 HE3 LYS A 48 5.122 -7.467 9.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 4.670 -5.143 9.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 6.273 -5.414 10.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 5.954 -4.725 8.633 1.00 0.00 H new ATOM 752 N GLU A 49 11.164 -4.356 6.991 1.00 0.00 N ATOM 753 CA GLU A 49 11.527 -3.071 7.577 1.00 0.00 C ATOM 754 C GLU A 49 11.362 -1.940 6.565 1.00 0.00 C ATOM 755 O GLU A 49 10.816 -0.884 6.886 1.00 0.00 O ATOM 756 CB GLU A 49 12.970 -3.111 8.083 1.00 0.00 C ATOM 757 CG GLU A 49 13.423 -1.814 8.737 1.00 0.00 C ATOM 758 CD GLU A 49 12.617 -1.470 9.974 1.00 0.00 C ATOM 759 OE1 GLU A 49 11.540 -0.853 9.830 1.00 0.00 O ATOM 760 OE2 GLU A 49 13.062 -1.817 11.088 1.00 0.00 O ATOM 0 H GLU A 49 11.913 -5.048 6.998 1.00 0.00 H new ATOM 0 HA GLU A 49 10.857 -2.881 8.416 1.00 0.00 H new ATOM 0 HB2 GLU A 49 13.072 -3.925 8.801 1.00 0.00 H new ATOM 0 HB3 GLU A 49 13.633 -3.338 7.248 1.00 0.00 H new ATOM 0 HG2 GLU A 49 14.476 -1.896 9.006 1.00 0.00 H new ATOM 0 HG3 GLU A 49 13.340 -1.000 8.016 1.00 0.00 H new ATOM 767 N PHE A 50 11.839 -2.167 5.344 1.00 0.00 N ATOM 768 CA PHE A 50 11.744 -1.167 4.286 1.00 0.00 C ATOM 769 C PHE A 50 10.289 -0.837 3.972 1.00 0.00 C ATOM 770 O PHE A 50 9.959 0.299 3.631 1.00 0.00 O ATOM 771 CB PHE A 50 12.451 -1.663 3.022 1.00 0.00 C ATOM 772 CG PHE A 50 13.913 -1.935 3.223 1.00 0.00 C ATOM 773 CD1 PHE A 50 14.808 -0.890 3.387 1.00 0.00 C ATOM 774 CD2 PHE A 50 14.392 -3.235 3.252 1.00 0.00 C ATOM 775 CE1 PHE A 50 16.155 -1.136 3.576 1.00 0.00 C ATOM 776 CE2 PHE A 50 15.737 -3.487 3.440 1.00 0.00 C ATOM 777 CZ PHE A 50 16.619 -2.437 3.602 1.00 0.00 C ATOM 0 H PHE A 50 12.295 -3.035 5.063 1.00 0.00 H new ATOM 0 HA PHE A 50 12.234 -0.259 4.637 1.00 0.00 H new ATOM 0 HB2 PHE A 50 11.964 -2.575 2.677 1.00 0.00 H new ATOM 0 HB3 PHE A 50 12.333 -0.920 2.233 1.00 0.00 H new ATOM 0 HD1 PHE A 50 14.449 0.128 3.367 1.00 0.00 H new ATOM 0 HD2 PHE A 50 13.706 -4.060 3.126 1.00 0.00 H new ATOM 0 HE1 PHE A 50 16.843 -0.313 3.703 1.00 0.00 H new ATOM 0 HE2 PHE A 50 16.099 -4.504 3.460 1.00 0.00 H new ATOM 0 HZ PHE A 50 17.671 -2.633 3.749 1.00 0.00 H new ATOM 787 N ILE A 51 9.423 -1.838 4.089 1.00 0.00 N ATOM 788 CA ILE A 51 8.002 -1.657 3.817 1.00 0.00 C ATOM 789 C ILE A 51 7.354 -0.748 4.858 1.00 0.00 C ATOM 790 O ILE A 51 6.662 0.213 4.515 1.00 0.00 O ATOM 791 CB ILE A 51 7.260 -3.008 3.791 1.00 0.00 C ATOM 792 CG1 ILE A 51 7.859 -3.923 2.719 1.00 0.00 C ATOM 793 CG2 ILE A 51 5.774 -2.792 3.544 1.00 0.00 C ATOM 794 CD1 ILE A 51 7.274 -5.320 2.713 1.00 0.00 C ATOM 0 H ILE A 51 9.681 -2.784 4.371 1.00 0.00 H new ATOM 0 HA ILE A 51 7.923 -1.190 2.835 1.00 0.00 H new ATOM 0 HB ILE A 51 7.379 -3.491 4.761 1.00 0.00 H new ATOM 0 HG12 ILE A 51 7.704 -3.470 1.740 1.00 0.00 H new ATOM 0 HG13 ILE A 51 8.936 -3.991 2.872 1.00 0.00 H new ATOM 0 HG21 ILE A 51 5.264 -3.755 3.528 1.00 0.00 H new ATOM 0 HG22 ILE A 51 5.359 -2.174 4.340 1.00 0.00 H new ATOM 0 HG23 ILE A 51 5.633 -2.291 2.586 1.00 0.00 H new ATOM 0 HD11 ILE A 51 7.747 -5.909 1.928 1.00 0.00 H new ATOM 0 HD12 ILE A 51 7.452 -5.793 3.679 1.00 0.00 H new ATOM 0 HD13 ILE A 51 6.201 -5.264 2.528 1.00 0.00 H new ATOM 806 N GLU A 52 7.584 -1.061 6.129 1.00 0.00 N ATOM 807 CA GLU A 52 7.024 -0.278 7.227 1.00 0.00 C ATOM 808 C GLU A 52 7.498 1.171 7.162 1.00 0.00 C ATOM 809 O GLU A 52 6.724 2.098 7.401 1.00 0.00 O ATOM 810 CB GLU A 52 7.418 -0.895 8.569 1.00 0.00 C ATOM 811 CG GLU A 52 6.904 -2.312 8.764 1.00 0.00 C ATOM 812 CD GLU A 52 5.389 -2.386 8.786 1.00 0.00 C ATOM 813 OE1 GLU A 52 4.785 -2.519 7.702 1.00 0.00 O ATOM 814 OE2 GLU A 52 4.808 -2.312 9.890 1.00 0.00 O ATOM 0 H GLU A 52 8.155 -1.852 6.425 1.00 0.00 H new ATOM 0 HA GLU A 52 5.938 -0.289 7.132 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.505 -0.897 8.653 1.00 0.00 H new ATOM 0 HB3 GLU A 52 7.038 -0.266 9.374 1.00 0.00 H new ATOM 0 HG2 GLU A 52 7.283 -2.945 7.962 1.00 0.00 H new ATOM 0 HG3 GLU A 52 7.297 -2.712 9.699 1.00 0.00 H new ATOM 821 N LYS A 53 8.773 1.356 6.834 1.00 0.00 N ATOM 822 CA LYS A 53 9.350 2.693 6.740 1.00 0.00 C ATOM 823 C LYS A 53 8.732 3.468 5.584 1.00 0.00 C ATOM 824 O LYS A 53 8.467 4.665 5.699 1.00 0.00 O ATOM 825 CB LYS A 53 10.869 2.615 6.563 1.00 0.00 C ATOM 826 CG LYS A 53 11.607 2.151 7.807 1.00 0.00 C ATOM 827 CD LYS A 53 13.116 2.246 7.629 1.00 0.00 C ATOM 828 CE LYS A 53 13.854 1.826 8.891 1.00 0.00 C ATOM 829 NZ LYS A 53 15.328 1.998 8.757 1.00 0.00 N ATOM 0 H LYS A 53 9.425 0.599 6.629 1.00 0.00 H new ATOM 0 HA LYS A 53 9.131 3.219 7.669 1.00 0.00 H new ATOM 0 HB2 LYS A 53 11.096 1.934 5.742 1.00 0.00 H new ATOM 0 HB3 LYS A 53 11.243 3.597 6.275 1.00 0.00 H new ATOM 0 HG2 LYS A 53 11.301 2.757 8.660 1.00 0.00 H new ATOM 0 HG3 LYS A 53 11.330 1.121 8.032 1.00 0.00 H new ATOM 0 HD2 LYS A 53 13.426 1.613 6.797 1.00 0.00 H new ATOM 0 HD3 LYS A 53 13.389 3.269 7.370 1.00 0.00 H new ATOM 0 HE2 LYS A 53 13.495 2.416 9.735 1.00 0.00 H new ATOM 0 HE3 LYS A 53 13.629 0.783 9.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 15.794 1.701 9.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 15.675 1.416 7.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 15.545 2.998 8.571 1.00 0.00 H new ATOM 843 N TYR A 54 8.504 2.779 4.468 1.00 0.00 N ATOM 844 CA TYR A 54 7.909 3.405 3.294 1.00 0.00 C ATOM 845 C TYR A 54 6.536 3.975 3.636 1.00 0.00 C ATOM 846 O TYR A 54 6.318 5.182 3.548 1.00 0.00 O ATOM 847 CB TYR A 54 7.793 2.387 2.153 1.00 0.00 C ATOM 848 CG TYR A 54 7.102 2.919 0.913 1.00 0.00 C ATOM 849 CD1 TYR A 54 7.813 3.600 -0.069 1.00 0.00 C ATOM 850 CD2 TYR A 54 5.737 2.732 0.724 1.00 0.00 C ATOM 851 CE1 TYR A 54 7.182 4.081 -1.201 1.00 0.00 C ATOM 852 CE2 TYR A 54 5.101 3.209 -0.407 1.00 0.00 C ATOM 853 CZ TYR A 54 5.827 3.881 -1.366 1.00 0.00 C ATOM 854 OH TYR A 54 5.197 4.357 -2.492 1.00 0.00 O ATOM 0 H TYR A 54 8.722 1.789 4.354 1.00 0.00 H new ATOM 0 HA TYR A 54 8.553 4.222 2.970 1.00 0.00 H new ATOM 0 HB2 TYR A 54 8.792 2.048 1.881 1.00 0.00 H new ATOM 0 HB3 TYR A 54 7.247 1.515 2.513 1.00 0.00 H new ATOM 0 HD1 TYR A 54 8.875 3.756 0.055 1.00 0.00 H new ATOM 0 HD2 TYR A 54 5.164 2.205 1.473 1.00 0.00 H new ATOM 0 HE1 TYR A 54 7.747 4.611 -1.953 1.00 0.00 H new ATOM 0 HE2 TYR A 54 4.040 3.056 -0.538 1.00 0.00 H new ATOM 0 HH TYR A 54 4.244 4.131 -2.454 1.00 0.00 H new ATOM 864 N LYS A 55 5.622 3.099 4.044 1.00 0.00 N ATOM 865 CA LYS A 55 4.269 3.514 4.403 1.00 0.00 C ATOM 866 C LYS A 55 4.289 4.665 5.405 1.00 0.00 C ATOM 867 O LYS A 55 3.632 5.687 5.205 1.00 0.00 O ATOM 868 CB LYS A 55 3.494 2.339 4.998 1.00 0.00 C ATOM 869 CG LYS A 55 3.371 1.150 4.062 1.00 0.00 C ATOM 870 CD LYS A 55 2.603 0.011 4.712 1.00 0.00 C ATOM 871 CE LYS A 55 2.557 -1.212 3.811 1.00 0.00 C ATOM 872 NZ LYS A 55 1.783 -2.327 4.425 1.00 0.00 N ATOM 0 H LYS A 55 5.793 2.098 4.134 1.00 0.00 H new ATOM 0 HA LYS A 55 3.776 3.854 3.492 1.00 0.00 H new ATOM 0 HB2 LYS A 55 3.987 2.018 5.916 1.00 0.00 H new ATOM 0 HB3 LYS A 55 2.495 2.677 5.274 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.865 1.456 3.146 1.00 0.00 H new ATOM 0 HG3 LYS A 55 4.365 0.805 3.777 1.00 0.00 H new ATOM 0 HD2 LYS A 55 3.072 -0.251 5.660 1.00 0.00 H new ATOM 0 HD3 LYS A 55 1.588 0.337 4.938 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.108 -0.942 2.855 1.00 0.00 H new ATOM 0 HE3 LYS A 55 3.573 -1.547 3.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 1.776 -3.142 3.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 2.226 -2.603 5.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.806 -2.016 4.601 1.00 0.00 H new ATOM 886 N GLU A 56 5.050 4.490 6.481 1.00 0.00 N ATOM 887 CA GLU A 56 5.151 5.503 7.527 1.00 0.00 C ATOM 888 C GLU A 56 5.629 6.844 6.973 1.00 0.00 C ATOM 889 O GLU A 56 5.145 7.900 7.377 1.00 0.00 O ATOM 890 CB GLU A 56 6.103 5.027 8.627 1.00 0.00 C ATOM 891 CG GLU A 56 6.195 5.978 9.809 1.00 0.00 C ATOM 892 CD GLU A 56 7.117 5.468 10.899 1.00 0.00 C ATOM 893 OE1 GLU A 56 6.635 4.740 11.792 1.00 0.00 O ATOM 894 OE2 GLU A 56 8.321 5.797 10.861 1.00 0.00 O ATOM 0 H GLU A 56 5.608 3.653 6.652 1.00 0.00 H new ATOM 0 HA GLU A 56 4.154 5.649 7.942 1.00 0.00 H new ATOM 0 HB2 GLU A 56 5.774 4.050 8.982 1.00 0.00 H new ATOM 0 HB3 GLU A 56 7.098 4.893 8.202 1.00 0.00 H new ATOM 0 HG2 GLU A 56 6.550 6.948 9.463 1.00 0.00 H new ATOM 0 HG3 GLU A 56 5.199 6.133 10.224 1.00 0.00 H new ATOM 901 N CYS A 57 6.579 6.792 6.046 1.00 0.00 N ATOM 902 CA CYS A 57 7.135 8.003 5.451 1.00 0.00 C ATOM 903 C CYS A 57 6.294 8.496 4.277 1.00 0.00 C ATOM 904 O CYS A 57 6.500 9.605 3.783 1.00 0.00 O ATOM 905 CB CYS A 57 8.570 7.743 4.985 1.00 0.00 C ATOM 906 SG CYS A 57 9.409 9.200 4.321 1.00 0.00 S ATOM 0 H CYS A 57 6.981 5.925 5.690 1.00 0.00 H new ATOM 0 HA CYS A 57 7.129 8.780 6.216 1.00 0.00 H new ATOM 0 HB2 CYS A 57 9.148 7.356 5.824 1.00 0.00 H new ATOM 0 HB3 CYS A 57 8.557 6.966 4.221 1.00 0.00 H new ATOM 0 HG CYS A 57 8.532 10.006 3.801 1.00 0.00 H new ATOM 912 N MET A 58 5.344 7.679 3.834 1.00 0.00 N ATOM 913 CA MET A 58 4.505 8.047 2.697 1.00 0.00 C ATOM 914 C MET A 58 3.099 8.457 3.121 1.00 0.00 C ATOM 915 O MET A 58 2.346 9.017 2.323 1.00 0.00 O ATOM 916 CB MET A 58 4.435 6.893 1.699 1.00 0.00 C ATOM 917 CG MET A 58 5.765 6.604 1.023 1.00 0.00 C ATOM 918 SD MET A 58 6.402 8.024 0.114 1.00 0.00 S ATOM 919 CE MET A 58 8.029 7.431 -0.342 1.00 0.00 C ATOM 0 H MET A 58 5.136 6.766 4.239 1.00 0.00 H new ATOM 0 HA MET A 58 4.967 8.914 2.224 1.00 0.00 H new ATOM 0 HB2 MET A 58 4.095 5.995 2.215 1.00 0.00 H new ATOM 0 HB3 MET A 58 3.690 7.125 0.937 1.00 0.00 H new ATOM 0 HG2 MET A 58 6.493 6.302 1.776 1.00 0.00 H new ATOM 0 HG3 MET A 58 5.646 5.763 0.340 1.00 0.00 H new ATOM 0 HE1 MET A 58 8.746 8.249 -0.274 1.00 0.00 H new ATOM 0 HE2 MET A 58 8.327 6.630 0.334 1.00 0.00 H new ATOM 0 HE3 MET A 58 8.005 7.053 -1.364 1.00 0.00 H new ATOM 929 N LYS A 59 2.744 8.186 4.370 1.00 0.00 N ATOM 930 CA LYS A 59 1.418 8.534 4.867 1.00 0.00 C ATOM 931 C LYS A 59 1.433 9.881 5.582 1.00 0.00 C ATOM 932 O LYS A 59 0.425 10.588 5.615 1.00 0.00 O ATOM 933 CB LYS A 59 0.893 7.444 5.798 1.00 0.00 C ATOM 934 CG LYS A 59 1.593 7.404 7.144 1.00 0.00 C ATOM 935 CD LYS A 59 1.737 5.980 7.659 1.00 0.00 C ATOM 936 CE LYS A 59 0.382 5.318 7.875 1.00 0.00 C ATOM 937 NZ LYS A 59 0.519 3.930 8.396 1.00 0.00 N ATOM 0 H LYS A 59 3.349 7.730 5.053 1.00 0.00 H new ATOM 0 HA LYS A 59 0.750 8.615 4.010 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -0.174 7.597 5.958 1.00 0.00 H new ATOM 0 HB3 LYS A 59 1.006 6.476 5.310 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.579 7.861 7.056 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.030 7.997 7.865 1.00 0.00 H new ATOM 0 HD2 LYS A 59 2.319 5.393 6.948 1.00 0.00 H new ATOM 0 HD3 LYS A 59 2.292 5.987 8.597 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -0.205 5.912 8.575 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -0.167 5.300 6.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -0.425 3.515 8.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 1.057 3.356 7.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 1.021 3.949 9.307 1.00 0.00 H new ATOM 951 N GLY A 60 2.582 10.231 6.154 1.00 0.00 N ATOM 952 CA GLY A 60 2.706 11.497 6.854 1.00 0.00 C ATOM 953 C GLY A 60 2.875 12.663 5.901 1.00 0.00 C ATOM 954 O GLY A 60 1.929 13.409 5.646 1.00 0.00 O ATOM 0 H GLY A 60 3.428 9.661 6.145 1.00 0.00 H new ATOM 0 HA2 GLY A 60 1.821 11.658 7.470 1.00 0.00 H new ATOM 0 HA3 GLY A 60 3.561 11.455 7.529 1.00 0.00 H new ATOM 958 N TYR A 61 4.084 12.819 5.374 1.00 0.00 N ATOM 959 CA TYR A 61 4.379 13.895 4.436 1.00 0.00 C ATOM 960 C TYR A 61 4.551 13.341 3.027 1.00 0.00 C ATOM 961 O TYR A 61 5.058 14.023 2.136 1.00 0.00 O ATOM 962 CB TYR A 61 5.645 14.639 4.862 1.00 0.00 C ATOM 963 CG TYR A 61 5.516 15.338 6.196 1.00 0.00 C ATOM 964 CD1 TYR A 61 5.000 16.626 6.281 1.00 0.00 C ATOM 965 CD2 TYR A 61 5.911 14.711 7.371 1.00 0.00 C ATOM 966 CE1 TYR A 61 4.881 17.269 7.499 1.00 0.00 C ATOM 967 CE2 TYR A 61 5.795 15.346 8.593 1.00 0.00 C ATOM 968 CZ TYR A 61 5.280 16.625 8.651 1.00 0.00 C ATOM 969 OH TYR A 61 5.163 17.260 9.866 1.00 0.00 O ATOM 0 H TYR A 61 4.877 12.212 5.581 1.00 0.00 H new ATOM 0 HA TYR A 61 3.542 14.593 4.439 1.00 0.00 H new ATOM 0 HB2 TYR A 61 6.473 13.932 4.910 1.00 0.00 H new ATOM 0 HB3 TYR A 61 5.898 15.375 4.099 1.00 0.00 H new ATOM 0 HD1 TYR A 61 4.687 17.133 5.380 1.00 0.00 H new ATOM 0 HD2 TYR A 61 6.316 13.711 7.329 1.00 0.00 H new ATOM 0 HE1 TYR A 61 4.478 18.270 7.548 1.00 0.00 H new ATOM 0 HE2 TYR A 61 6.106 14.844 9.497 1.00 0.00 H new ATOM 0 HH TYR A 61 5.487 16.668 10.577 1.00 0.00 H new ATOM 979 N GLY A 62 4.118 12.099 2.834 1.00 0.00 N ATOM 980 CA GLY A 62 4.233 11.463 1.536 1.00 0.00 C ATOM 981 C GLY A 62 3.117 11.860 0.588 1.00 0.00 C ATOM 982 O GLY A 62 2.814 13.044 0.441 1.00 0.00 O ATOM 0 H GLY A 62 3.688 11.521 3.556 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.193 11.726 1.091 1.00 0.00 H new ATOM 0 HA3 GLY A 62 4.227 10.381 1.665 1.00 0.00 H new ATOM 986 N PHE A 63 2.498 10.861 -0.044 1.00 0.00 N ATOM 987 CA PHE A 63 1.414 11.100 -0.997 1.00 0.00 C ATOM 988 C PHE A 63 0.947 9.794 -1.631 1.00 0.00 C ATOM 989 O PHE A 63 -0.226 9.645 -1.974 1.00 0.00 O ATOM 990 CB PHE A 63 1.868 12.072 -2.094 1.00 0.00 C ATOM 991 CG PHE A 63 0.884 12.218 -3.221 1.00 0.00 C ATOM 992 CD1 PHE A 63 -0.295 12.924 -3.043 1.00 0.00 C ATOM 993 CD2 PHE A 63 1.140 11.650 -4.459 1.00 0.00 C ATOM 994 CE1 PHE A 63 -1.200 13.060 -4.079 1.00 0.00 C ATOM 995 CE2 PHE A 63 0.240 11.782 -5.498 1.00 0.00 C ATOM 996 CZ PHE A 63 -0.932 12.488 -5.307 1.00 0.00 C ATOM 0 H PHE A 63 2.730 9.877 0.088 1.00 0.00 H new ATOM 0 HA PHE A 63 0.580 11.541 -0.450 1.00 0.00 H new ATOM 0 HB2 PHE A 63 2.044 13.051 -1.649 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.821 11.730 -2.498 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -0.509 13.373 -2.084 1.00 0.00 H new ATOM 0 HD2 PHE A 63 2.055 11.097 -4.613 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -2.115 13.613 -3.928 1.00 0.00 H new ATOM 0 HE2 PHE A 63 0.452 11.334 -6.458 1.00 0.00 H new ATOM 0 HZ PHE A 63 -1.638 12.593 -6.117 1.00 0.00 H new ATOM 1006 N GLU A 64 1.872 8.855 -1.780 1.00 0.00 N ATOM 1007 CA GLU A 64 1.561 7.565 -2.387 1.00 0.00 C ATOM 1008 C GLU A 64 1.497 6.457 -1.342 1.00 0.00 C ATOM 1009 O GLU A 64 2.526 5.982 -0.860 1.00 0.00 O ATOM 1010 CB GLU A 64 2.603 7.216 -3.452 1.00 0.00 C ATOM 1011 CG GLU A 64 2.592 8.156 -4.646 1.00 0.00 C ATOM 1012 CD GLU A 64 1.281 8.120 -5.406 1.00 0.00 C ATOM 1013 OE1 GLU A 64 0.294 8.709 -4.917 1.00 0.00 O ATOM 1014 OE2 GLU A 64 1.241 7.505 -6.490 1.00 0.00 O ATOM 0 H GLU A 64 2.844 8.961 -1.489 1.00 0.00 H new ATOM 0 HA GLU A 64 0.580 7.647 -2.854 1.00 0.00 H new ATOM 0 HB2 GLU A 64 3.594 7.231 -2.998 1.00 0.00 H new ATOM 0 HB3 GLU A 64 2.427 6.198 -3.800 1.00 0.00 H new ATOM 0 HG2 GLU A 64 2.781 9.174 -4.304 1.00 0.00 H new ATOM 0 HG3 GLU A 64 3.406 7.890 -5.320 1.00 0.00 H new ATOM 1021 N VAL A 65 0.276 6.051 -1.002 1.00 0.00 N ATOM 1022 CA VAL A 65 0.054 4.995 -0.024 1.00 0.00 C ATOM 1023 C VAL A 65 -1.444 4.724 0.155 1.00 0.00 C ATOM 1024 O VAL A 65 -2.168 5.555 0.706 1.00 0.00 O ATOM 1025 CB VAL A 65 0.685 5.349 1.340 1.00 0.00 C ATOM 1026 CG1 VAL A 65 0.255 6.735 1.798 1.00 0.00 C ATOM 1027 CG2 VAL A 65 0.338 4.298 2.386 1.00 0.00 C ATOM 0 H VAL A 65 -0.580 6.443 -1.395 1.00 0.00 H new ATOM 0 HA VAL A 65 0.536 4.094 -0.405 1.00 0.00 H new ATOM 0 HB VAL A 65 1.768 5.359 1.217 1.00 0.00 H new ATOM 0 HG11 VAL A 65 0.714 6.959 2.761 1.00 0.00 H new ATOM 0 HG12 VAL A 65 0.573 7.476 1.064 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -0.830 6.765 1.897 1.00 0.00 H new ATOM 0 HG21 VAL A 65 0.793 4.569 3.339 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -0.744 4.245 2.503 1.00 0.00 H new ATOM 0 HG23 VAL A 65 0.716 3.327 2.066 1.00 0.00 H new