USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 269 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 29 CYS SG : rot -152:sc= -2.14! USER MOD Set 1.2: A 32 CYS SG : rot 49:sc= 0.697! USER MOD Set 1.3: A 35 TYR OH : rot 5:sc= -0.84 USER MOD Set 1.4: A 51 HIS : no HE2:sc= -12.6! C(o=-15!,f=-12!) USER MOD Set 1.5: A 55 HIS : no HE2:sc= -0.377 K(o=-15,f=-13) USER MOD Set 2.1: A 14 CYS SG : rot 127:sc= 0.852 USER MOD Set 2.2: A 17 CYS SG : rot -129:sc= 0.195 USER MOD Set 2.3: A 38 CYS SG : rot -40:sc= 0.727 USER MOD Set 2.4: A 41 CYS SG : rot 141:sc= -0.422 USER MOD Set 2.5: A 46 HIS : no HD1:sc= -0.283 X(o=1.1,f=1.4) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -1.23 X(o=-1.2,f=-1.3) USER MOD Single : A 31 GLN : amide:sc= -0.0358 K(o=-0.036,f=-1.8!) USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.931 K(o=-0.93,f=0.29) USER MOD Single : A 36 GLN : amide:sc= -1.12 K(o=-1.1,f=-5.4!) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= -0.776 X(o=-0.78,f=-0.53) USER MOD Single : A 54 GLN : amide:sc= -0.0375 K(o=-0.038,f=-1.6!) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 MET CE :methyl -133:sc= -3.32! (180deg=-5.33!) USER MOD Single : A 58 LYS NZ :NH3+ -162:sc= -0.0365 (180deg=-0.29) USER MOD ----------------------------------------------------------------- ATOM 164 N CYS A 14 -8.881 -0.763 1.929 1.00 0.00 N ATOM 165 CA CYS A 14 -8.856 -2.191 2.219 1.00 0.00 C ATOM 166 C CYS A 14 -10.041 -2.899 1.568 1.00 0.00 C ATOM 167 O CYS A 14 -10.873 -2.267 0.916 1.00 0.00 O ATOM 168 CB CYS A 14 -8.876 -2.426 3.731 1.00 0.00 C ATOM 169 SG CYS A 14 -8.040 -3.957 4.256 1.00 0.00 S ATOM 0 HA CYS A 14 -7.936 -2.604 1.806 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.403 -1.578 4.226 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.912 -2.456 4.070 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.157 -3.678 5.169 1.00 0.00 H new ATOM 174 N SER A 15 -10.112 -4.213 1.751 1.00 0.00 N ATOM 175 CA SER A 15 -11.193 -5.008 1.179 1.00 0.00 C ATOM 176 C SER A 15 -12.274 -5.283 2.219 1.00 0.00 C ATOM 177 O SER A 15 -13.465 -5.284 1.907 1.00 0.00 O ATOM 178 CB SER A 15 -10.649 -6.328 0.631 1.00 0.00 C ATOM 179 OG SER A 15 -11.703 -7.213 0.292 1.00 0.00 O ATOM 0 H SER A 15 -9.434 -4.750 2.291 1.00 0.00 H new ATOM 0 HA SER A 15 -11.636 -4.439 0.362 1.00 0.00 H new ATOM 0 HB2 SER A 15 -10.035 -6.135 -0.249 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.003 -6.795 1.374 1.00 0.00 H new ATOM 0 HG SER A 15 -11.329 -8.049 -0.057 1.00 0.00 H new ATOM 185 N TYR A 16 -11.850 -5.515 3.456 1.00 0.00 N ATOM 186 CA TYR A 16 -12.781 -5.794 4.543 1.00 0.00 C ATOM 187 C TYR A 16 -13.045 -4.539 5.370 1.00 0.00 C ATOM 188 O TYR A 16 -14.125 -3.951 5.301 1.00 0.00 O ATOM 189 CB TYR A 16 -12.231 -6.903 5.442 1.00 0.00 C ATOM 190 CG TYR A 16 -13.184 -7.322 6.539 1.00 0.00 C ATOM 191 CD1 TYR A 16 -13.434 -6.491 7.624 1.00 0.00 C ATOM 192 CD2 TYR A 16 -13.835 -8.548 6.489 1.00 0.00 C ATOM 193 CE1 TYR A 16 -14.303 -6.870 8.629 1.00 0.00 C ATOM 194 CE2 TYR A 16 -14.707 -8.935 7.488 1.00 0.00 C ATOM 195 CZ TYR A 16 -14.937 -8.093 8.556 1.00 0.00 C ATOM 196 OH TYR A 16 -15.805 -8.474 9.554 1.00 0.00 O ATOM 0 H TYR A 16 -10.868 -5.515 3.731 1.00 0.00 H new ATOM 0 HA TYR A 16 -13.723 -6.124 4.105 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.992 -7.772 4.828 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -11.298 -6.565 5.892 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -12.940 -5.532 7.683 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -13.656 -9.210 5.655 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.485 -6.213 9.467 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -15.206 -9.891 7.433 1.00 0.00 H new ATOM 0 HH TYR A 16 -16.168 -9.361 9.351 1.00 0.00 H new ATOM 206 N CYS A 17 -12.050 -4.132 6.151 1.00 0.00 N ATOM 207 CA CYS A 17 -12.172 -2.948 6.992 1.00 0.00 C ATOM 208 C CYS A 17 -12.334 -1.691 6.141 1.00 0.00 C ATOM 209 O CYS A 17 -12.704 -0.630 6.645 1.00 0.00 O ATOM 210 CB CYS A 17 -10.946 -2.810 7.896 1.00 0.00 C ATOM 211 SG CYS A 17 -9.518 -2.010 7.095 1.00 0.00 S ATOM 0 H CYS A 17 -11.149 -4.606 6.219 1.00 0.00 H new ATOM 0 HA CYS A 17 -13.061 -3.063 7.612 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.222 -2.235 8.780 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.648 -3.800 8.240 1.00 0.00 H new ATOM 0 HG CYS A 17 -8.458 -2.743 7.266 1.00 0.00 H new ATOM 331 N ARG A 26 -0.674 -3.036 1.264 1.00 0.00 N ATOM 332 CA ARG A 26 -1.367 -4.123 0.583 1.00 0.00 C ATOM 333 C ARG A 26 -0.779 -5.474 0.978 1.00 0.00 C ATOM 334 O ARG A 26 0.327 -5.825 0.566 1.00 0.00 O ATOM 335 CB ARG A 26 -1.282 -3.940 -0.933 1.00 0.00 C ATOM 336 CG ARG A 26 -2.478 -4.505 -1.682 1.00 0.00 C ATOM 337 CD ARG A 26 -2.254 -5.956 -2.076 1.00 0.00 C ATOM 338 NE ARG A 26 -1.361 -6.080 -3.225 1.00 0.00 N ATOM 339 CZ ARG A 26 -1.385 -7.108 -4.067 1.00 0.00 C ATOM 340 NH1 ARG A 26 -2.251 -8.096 -3.888 1.00 0.00 N ATOM 341 NH2 ARG A 26 -0.540 -7.149 -5.089 1.00 0.00 N ATOM 0 HA ARG A 26 -2.414 -4.100 0.886 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.192 -2.877 -1.158 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.375 -4.421 -1.298 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -3.368 -4.430 -1.058 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -2.664 -3.909 -2.575 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.834 -6.500 -1.230 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.212 -6.420 -2.310 1.00 0.00 H new ATOM 0 HE ARG A 26 -0.682 -5.337 -3.390 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -2.901 -8.068 -3.102 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.267 -8.884 -4.536 1.00 0.00 H new ATOM 0 HH21 ARG A 26 0.128 -6.391 -5.229 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -0.559 -7.938 -5.735 1.00 0.00 H new ATOM 355 N TYR A 27 -1.525 -6.228 1.777 1.00 0.00 N ATOM 356 CA TYR A 27 -1.077 -7.539 2.229 1.00 0.00 C ATOM 357 C TYR A 27 -1.938 -8.647 1.629 1.00 0.00 C ATOM 358 O TYR A 27 -3.071 -8.868 2.056 1.00 0.00 O ATOM 359 CB TYR A 27 -1.119 -7.617 3.756 1.00 0.00 C ATOM 360 CG TYR A 27 -0.162 -6.665 4.438 1.00 0.00 C ATOM 361 CD1 TYR A 27 1.207 -6.747 4.215 1.00 0.00 C ATOM 362 CD2 TYR A 27 -0.627 -5.683 5.304 1.00 0.00 C ATOM 363 CE1 TYR A 27 2.085 -5.880 4.836 1.00 0.00 C ATOM 364 CE2 TYR A 27 0.243 -4.811 5.928 1.00 0.00 C ATOM 365 CZ TYR A 27 1.598 -4.913 5.691 1.00 0.00 C ATOM 366 OH TYR A 27 2.469 -4.046 6.312 1.00 0.00 O ATOM 0 H TYR A 27 -2.444 -5.953 2.125 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.050 -7.679 1.892 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.133 -7.404 4.094 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.887 -8.636 4.066 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.591 -7.502 3.545 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.687 -5.600 5.492 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.147 -5.959 4.653 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.135 -4.053 6.598 1.00 0.00 H new ATOM 0 HH TYR A 27 1.965 -3.427 6.880 1.00 0.00 H new ATOM 376 N ARG A 28 -1.390 -9.339 0.635 1.00 0.00 N ATOM 377 CA ARG A 28 -2.107 -10.424 -0.025 1.00 0.00 C ATOM 378 C ARG A 28 -1.709 -11.775 0.561 1.00 0.00 C ATOM 379 O ARG A 28 -0.533 -12.143 0.559 1.00 0.00 O ATOM 380 CB ARG A 28 -1.827 -10.406 -1.529 1.00 0.00 C ATOM 381 CG ARG A 28 -2.477 -11.555 -2.283 1.00 0.00 C ATOM 382 CD ARG A 28 -1.768 -11.828 -3.600 1.00 0.00 C ATOM 383 NE ARG A 28 -2.588 -12.626 -4.508 1.00 0.00 N ATOM 384 CZ ARG A 28 -2.089 -13.365 -5.492 1.00 0.00 C ATOM 385 NH1 ARG A 28 -0.779 -13.408 -5.695 1.00 0.00 N ATOM 386 NH2 ARG A 28 -2.900 -14.064 -6.276 1.00 0.00 N ATOM 0 H ARG A 28 -0.453 -9.168 0.269 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.174 -10.276 0.142 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.182 -9.463 -1.945 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.749 -10.440 -1.690 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.459 -12.453 -1.666 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.524 -11.320 -2.474 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.514 -10.882 -4.078 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.830 -12.349 -3.406 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.600 -12.615 -4.379 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.152 -12.873 -5.094 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.399 -13.977 -6.452 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.908 -14.034 -6.123 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.515 -14.631 -7.031 1.00 0.00 H new ATOM 400 N CYS A 29 -2.695 -12.510 1.062 1.00 0.00 N ATOM 401 CA CYS A 29 -2.449 -13.820 1.653 1.00 0.00 C ATOM 402 C CYS A 29 -1.538 -14.657 0.759 1.00 0.00 C ATOM 403 O CYS A 29 -1.375 -14.364 -0.425 1.00 0.00 O ATOM 404 CB CYS A 29 -3.771 -14.556 1.883 1.00 0.00 C ATOM 405 SG CYS A 29 -3.580 -16.323 2.281 1.00 0.00 S ATOM 0 H CYS A 29 -3.673 -12.221 1.071 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.952 -13.671 2.612 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.309 -14.068 2.695 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.388 -14.461 0.989 1.00 0.00 H new ATOM 0 HG CYS A 29 -4.636 -16.973 1.889 1.00 0.00 H new ATOM 410 N GLN A 30 -0.948 -15.699 1.336 1.00 0.00 N ATOM 411 CA GLN A 30 -0.053 -16.578 0.592 1.00 0.00 C ATOM 412 C GLN A 30 -0.829 -17.417 -0.418 1.00 0.00 C ATOM 413 O GLN A 30 -0.761 -17.174 -1.622 1.00 0.00 O ATOM 414 CB GLN A 30 0.711 -17.492 1.551 1.00 0.00 C ATOM 415 CG GLN A 30 1.755 -16.764 2.383 1.00 0.00 C ATOM 416 CD GLN A 30 2.844 -17.688 2.893 1.00 0.00 C ATOM 417 OE1 GLN A 30 2.572 -18.812 3.317 1.00 0.00 O ATOM 418 NE2 GLN A 30 4.085 -17.219 2.854 1.00 0.00 N ATOM 0 H GLN A 30 -1.073 -15.955 2.315 1.00 0.00 H new ATOM 0 HA GLN A 30 0.658 -15.955 0.049 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.001 -17.979 2.219 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.200 -18.279 0.977 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.206 -15.974 1.783 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.267 -16.282 3.230 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.265 -16.282 2.495 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.859 -17.796 3.183 1.00 0.00 H new ATOM 427 N GLN A 31 -1.566 -18.404 0.082 1.00 0.00 N ATOM 428 CA GLN A 31 -2.354 -19.279 -0.778 1.00 0.00 C ATOM 429 C GLN A 31 -3.844 -18.987 -0.633 1.00 0.00 C ATOM 430 O GLN A 31 -4.467 -19.362 0.360 1.00 0.00 O ATOM 431 CB GLN A 31 -2.075 -20.745 -0.443 1.00 0.00 C ATOM 432 CG GLN A 31 -2.407 -21.702 -1.576 1.00 0.00 C ATOM 433 CD GLN A 31 -1.300 -21.792 -2.608 1.00 0.00 C ATOM 434 OE1 GLN A 31 -0.980 -20.810 -3.279 1.00 0.00 O ATOM 435 NE2 GLN A 31 -0.707 -22.973 -2.740 1.00 0.00 N ATOM 0 H GLN A 31 -1.634 -18.617 1.077 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.064 -19.088 -1.811 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.022 -20.855 -0.182 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.653 -21.024 0.438 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -2.597 -22.694 -1.165 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -3.327 -21.377 -2.063 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.004 -23.760 -2.163 1.00 0.00 H new ATOM 0 HE22 GLN A 31 0.045 -23.093 -3.418 1.00 0.00 H new ATOM 444 N CYS A 32 -4.409 -18.315 -1.630 1.00 0.00 N ATOM 445 CA CYS A 32 -5.826 -17.971 -1.615 1.00 0.00 C ATOM 446 C CYS A 32 -6.243 -17.322 -2.931 1.00 0.00 C ATOM 447 O CYS A 32 -5.399 -16.950 -3.747 1.00 0.00 O ATOM 448 CB CYS A 32 -6.130 -17.027 -0.449 1.00 0.00 C ATOM 449 SG CYS A 32 -6.650 -17.874 1.077 1.00 0.00 S ATOM 0 H CYS A 32 -3.907 -17.997 -2.459 1.00 0.00 H new ATOM 0 HA CYS A 32 -6.396 -18.891 -1.488 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.242 -16.431 -0.237 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.914 -16.333 -0.752 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.824 -18.843 1.339 1.00 0.00 H new ATOM 454 N HIS A 33 -7.550 -17.189 -3.131 1.00 0.00 N ATOM 455 CA HIS A 33 -8.080 -16.584 -4.348 1.00 0.00 C ATOM 456 C HIS A 33 -8.009 -15.062 -4.274 1.00 0.00 C ATOM 457 O HIS A 33 -7.223 -14.432 -4.980 1.00 0.00 O ATOM 458 CB HIS A 33 -9.525 -17.029 -4.577 1.00 0.00 C ATOM 459 CG HIS A 33 -9.666 -18.497 -4.837 1.00 0.00 C ATOM 460 ND1 HIS A 33 -9.079 -19.131 -5.911 1.00 0.00 N ATOM 461 CD2 HIS A 33 -10.332 -19.457 -4.153 1.00 0.00 C ATOM 462 CE1 HIS A 33 -9.378 -20.417 -5.878 1.00 0.00 C ATOM 463 NE2 HIS A 33 -10.137 -20.641 -4.820 1.00 0.00 N ATOM 0 H HIS A 33 -8.262 -17.492 -2.466 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.468 -16.918 -5.186 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -10.121 -16.764 -3.703 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -9.937 -16.478 -5.422 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -10.909 -19.317 -3.251 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -9.057 -21.159 -6.594 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -10.516 -21.547 -4.544 1.00 0.00 H new ATOM 471 N ASN A 34 -8.837 -14.477 -3.414 1.00 0.00 N ATOM 472 CA ASN A 34 -8.869 -13.028 -3.249 1.00 0.00 C ATOM 473 C ASN A 34 -8.903 -12.650 -1.771 1.00 0.00 C ATOM 474 O ASN A 34 -9.973 -12.461 -1.192 1.00 0.00 O ATOM 475 CB ASN A 34 -10.085 -12.439 -3.965 1.00 0.00 C ATOM 476 CG ASN A 34 -11.360 -13.203 -3.664 1.00 0.00 C ATOM 477 OD1 ASN A 34 -11.944 -13.059 -2.589 1.00 0.00 O ATOM 478 ND2 ASN A 34 -11.798 -14.021 -4.614 1.00 0.00 N ATOM 0 H ASN A 34 -9.494 -14.984 -2.821 1.00 0.00 H new ATOM 0 HA ASN A 34 -7.961 -12.617 -3.691 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -10.210 -11.398 -3.667 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -9.907 -12.444 -5.040 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.651 -14.561 -4.468 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -11.282 -14.109 -5.489 1.00 0.00 H new ATOM 485 N TYR A 35 -7.725 -12.541 -1.167 1.00 0.00 N ATOM 486 CA TYR A 35 -7.619 -12.187 0.244 1.00 0.00 C ATOM 487 C TYR A 35 -6.573 -11.098 0.455 1.00 0.00 C ATOM 488 O TYR A 35 -5.372 -11.366 0.447 1.00 0.00 O ATOM 489 CB TYR A 35 -7.263 -13.420 1.075 1.00 0.00 C ATOM 490 CG TYR A 35 -7.800 -13.374 2.488 1.00 0.00 C ATOM 491 CD1 TYR A 35 -9.151 -13.568 2.746 1.00 0.00 C ATOM 492 CD2 TYR A 35 -6.955 -13.137 3.565 1.00 0.00 C ATOM 493 CE1 TYR A 35 -9.646 -13.526 4.035 1.00 0.00 C ATOM 494 CE2 TYR A 35 -7.440 -13.094 4.858 1.00 0.00 C ATOM 495 CZ TYR A 35 -8.787 -13.289 5.088 1.00 0.00 C ATOM 496 OH TYR A 35 -9.275 -13.247 6.373 1.00 0.00 O ATOM 0 H TYR A 35 -6.830 -12.693 -1.632 1.00 0.00 H new ATOM 0 HA TYR A 35 -8.586 -11.804 0.570 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.651 -14.308 0.577 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.178 -13.523 1.111 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -9.826 -13.755 1.924 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -5.901 -12.984 3.388 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -10.700 -13.678 4.217 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -6.769 -12.909 5.684 1.00 0.00 H new ATOM 0 HH TYR A 35 -10.226 -13.482 6.369 1.00 0.00 H new ATOM 506 N GLN A 36 -7.039 -9.867 0.644 1.00 0.00 N ATOM 507 CA GLN A 36 -6.143 -8.736 0.858 1.00 0.00 C ATOM 508 C GLN A 36 -6.482 -8.012 2.157 1.00 0.00 C ATOM 509 O GLN A 36 -7.648 -7.730 2.437 1.00 0.00 O ATOM 510 CB GLN A 36 -6.226 -7.763 -0.319 1.00 0.00 C ATOM 511 CG GLN A 36 -5.281 -8.106 -1.459 1.00 0.00 C ATOM 512 CD GLN A 36 -5.764 -7.580 -2.797 1.00 0.00 C ATOM 513 OE1 GLN A 36 -5.119 -6.732 -3.414 1.00 0.00 O ATOM 514 NE2 GLN A 36 -6.906 -8.082 -3.252 1.00 0.00 N ATOM 0 H GLN A 36 -8.031 -9.628 0.653 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.125 -9.119 0.932 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.248 -7.749 -0.697 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -6.004 -6.757 0.036 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.295 -7.693 -1.245 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.167 -9.188 -1.518 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -7.408 -8.783 -2.707 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -7.282 -7.766 -4.146 1.00 0.00 H new ATOM 523 N LEU A 37 -5.456 -7.712 2.946 1.00 0.00 N ATOM 524 CA LEU A 37 -5.645 -7.020 4.216 1.00 0.00 C ATOM 525 C LEU A 37 -4.594 -5.931 4.404 1.00 0.00 C ATOM 526 O LEU A 37 -3.633 -5.842 3.639 1.00 0.00 O ATOM 527 CB LEU A 37 -5.578 -8.015 5.376 1.00 0.00 C ATOM 528 CG LEU A 37 -6.708 -9.043 5.445 1.00 0.00 C ATOM 529 CD1 LEU A 37 -6.527 -9.955 6.648 1.00 0.00 C ATOM 530 CD2 LEU A 37 -8.060 -8.346 5.499 1.00 0.00 C ATOM 0 H LEU A 37 -4.485 -7.937 2.729 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.629 -6.551 4.204 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.630 -8.550 5.315 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.567 -7.453 6.310 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.673 -9.655 4.544 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.340 -10.680 6.681 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.576 -10.481 6.566 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.535 -9.359 7.561 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -8.853 -9.093 5.548 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -8.106 -7.710 6.383 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.191 -7.736 4.605 1.00 0.00 H new ATOM 542 N CYS A 38 -4.781 -5.105 5.428 1.00 0.00 N ATOM 543 CA CYS A 38 -3.849 -4.022 5.719 1.00 0.00 C ATOM 544 C CYS A 38 -3.159 -4.244 7.061 1.00 0.00 C ATOM 545 O CYS A 38 -3.454 -5.207 7.769 1.00 0.00 O ATOM 546 CB CYS A 38 -4.582 -2.679 5.725 1.00 0.00 C ATOM 547 SG CYS A 38 -5.910 -2.562 6.966 1.00 0.00 S ATOM 0 H CYS A 38 -5.571 -5.165 6.071 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.089 -4.010 4.938 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.859 -1.884 5.906 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.007 -2.505 4.736 1.00 0.00 H new ATOM 0 HG CYS A 38 -6.562 -3.686 7.011 1.00 0.00 H new ATOM 552 N GLN A 39 -2.241 -3.347 7.404 1.00 0.00 N ATOM 553 CA GLN A 39 -1.509 -3.445 8.661 1.00 0.00 C ATOM 554 C GLN A 39 -2.449 -3.786 9.813 1.00 0.00 C ATOM 555 O GLN A 39 -2.228 -4.753 10.543 1.00 0.00 O ATOM 556 CB GLN A 39 -0.779 -2.134 8.955 1.00 0.00 C ATOM 557 CG GLN A 39 0.108 -2.194 10.188 1.00 0.00 C ATOM 558 CD GLN A 39 1.065 -1.021 10.276 1.00 0.00 C ATOM 559 OE1 GLN A 39 0.889 -0.122 11.098 1.00 0.00 O ATOM 560 NE2 GLN A 39 2.087 -1.025 9.428 1.00 0.00 N ATOM 0 H GLN A 39 -1.986 -2.544 6.829 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.776 -4.246 8.564 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.169 -1.866 8.092 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.514 -1.340 9.085 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.518 -2.215 11.080 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.678 -3.123 10.176 1.00 0.00 H new ATOM 0 HE21 GLN A 39 2.195 -1.791 8.763 1.00 0.00 H new ATOM 0 HE22 GLN A 39 2.764 -0.262 9.442 1.00 0.00 H new ATOM 569 N ASP A 40 -3.498 -2.986 9.970 1.00 0.00 N ATOM 570 CA ASP A 40 -4.473 -3.203 11.033 1.00 0.00 C ATOM 571 C ASP A 40 -5.052 -4.613 10.960 1.00 0.00 C ATOM 572 O ASP A 40 -4.783 -5.452 11.820 1.00 0.00 O ATOM 573 CB ASP A 40 -5.597 -2.171 10.942 1.00 0.00 C ATOM 574 CG ASP A 40 -5.237 -0.862 11.617 1.00 0.00 C ATOM 575 OD1 ASP A 40 -4.288 -0.195 11.152 1.00 0.00 O ATOM 576 OD2 ASP A 40 -5.904 -0.503 12.609 1.00 0.00 O ATOM 0 H ASP A 40 -3.695 -2.181 9.375 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.963 -3.089 11.989 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.830 -1.984 9.894 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.498 -2.578 11.402 1.00 0.00 H new ATOM 581 N CYS A 41 -5.850 -4.866 9.927 1.00 0.00 N ATOM 582 CA CYS A 41 -6.469 -6.172 9.741 1.00 0.00 C ATOM 583 C CYS A 41 -5.518 -7.290 10.160 1.00 0.00 C ATOM 584 O CYS A 41 -5.924 -8.253 10.810 1.00 0.00 O ATOM 585 CB CYS A 41 -6.883 -6.360 8.280 1.00 0.00 C ATOM 586 SG CYS A 41 -8.359 -5.408 7.797 1.00 0.00 S ATOM 0 H CYS A 41 -6.083 -4.183 9.206 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.357 -6.219 10.372 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.051 -6.071 7.638 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.072 -7.418 8.100 1.00 0.00 H new ATOM 0 HG CYS A 41 -8.199 -4.939 6.595 1.00 0.00 H new ATOM 591 N PHE A 42 -4.251 -7.153 9.783 1.00 0.00 N ATOM 592 CA PHE A 42 -3.242 -8.151 10.118 1.00 0.00 C ATOM 593 C PHE A 42 -2.955 -8.152 11.617 1.00 0.00 C ATOM 594 O PHE A 42 -3.014 -9.193 12.270 1.00 0.00 O ATOM 595 CB PHE A 42 -1.952 -7.884 9.340 1.00 0.00 C ATOM 596 CG PHE A 42 -1.049 -9.081 9.247 1.00 0.00 C ATOM 597 CD1 PHE A 42 -1.507 -10.270 8.702 1.00 0.00 C ATOM 598 CD2 PHE A 42 0.257 -9.017 9.704 1.00 0.00 C ATOM 599 CE1 PHE A 42 -0.679 -11.372 8.616 1.00 0.00 C ATOM 600 CE2 PHE A 42 1.090 -10.116 9.621 1.00 0.00 C ATOM 601 CZ PHE A 42 0.622 -11.296 9.075 1.00 0.00 C ATOM 0 H PHE A 42 -3.899 -6.361 9.246 1.00 0.00 H new ATOM 0 HA PHE A 42 -3.629 -9.131 9.839 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -2.206 -7.552 8.334 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.411 -7.067 9.818 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.523 -10.336 8.341 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.629 -8.097 10.130 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.048 -12.293 8.190 1.00 0.00 H new ATOM 0 HE2 PHE A 42 2.106 -10.053 9.982 1.00 0.00 H new ATOM 0 HZ PHE A 42 1.271 -12.156 9.007 1.00 0.00 H new ATOM 611 N TRP A 43 -2.643 -6.978 12.153 1.00 0.00 N ATOM 612 CA TRP A 43 -2.346 -6.842 13.575 1.00 0.00 C ATOM 613 C TRP A 43 -3.384 -7.572 14.420 1.00 0.00 C ATOM 614 O TRP A 43 -3.041 -8.280 15.367 1.00 0.00 O ATOM 615 CB TRP A 43 -2.297 -5.365 13.968 1.00 0.00 C ATOM 616 CG TRP A 43 -0.936 -4.756 13.821 1.00 0.00 C ATOM 617 CD1 TRP A 43 -0.149 -4.769 12.705 1.00 0.00 C ATOM 618 CD2 TRP A 43 -0.202 -4.046 14.824 1.00 0.00 C ATOM 619 NE1 TRP A 43 1.031 -4.110 12.954 1.00 0.00 N ATOM 620 CE2 TRP A 43 1.023 -3.656 14.247 1.00 0.00 C ATOM 621 CE3 TRP A 43 -0.460 -3.700 16.153 1.00 0.00 C ATOM 622 CZ2 TRP A 43 1.984 -2.940 14.954 1.00 0.00 C ATOM 623 CZ3 TRP A 43 0.496 -2.989 16.854 1.00 0.00 C ATOM 624 CH2 TRP A 43 1.705 -2.615 16.254 1.00 0.00 C ATOM 0 H TRP A 43 -2.589 -6.107 11.625 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.371 -7.292 13.762 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -3.004 -4.809 13.353 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.624 -5.261 15.003 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.415 -5.229 11.765 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.790 -3.980 12.285 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -1.390 -3.983 16.624 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 2.917 -2.651 14.493 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.307 -2.717 17.882 1.00 0.00 H new ATOM 0 HH2 TRP A 43 2.431 -2.059 16.828 1.00 0.00 H new ATOM 635 N ARG A 44 -4.655 -7.396 14.072 1.00 0.00 N ATOM 636 CA ARG A 44 -5.743 -8.037 14.800 1.00 0.00 C ATOM 637 C ARG A 44 -5.916 -9.486 14.353 1.00 0.00 C ATOM 638 O ARG A 44 -6.182 -10.370 15.166 1.00 0.00 O ATOM 639 CB ARG A 44 -7.048 -7.268 14.591 1.00 0.00 C ATOM 640 CG ARG A 44 -6.982 -5.820 15.046 1.00 0.00 C ATOM 641 CD ARG A 44 -6.964 -5.713 16.563 1.00 0.00 C ATOM 642 NE ARG A 44 -8.308 -5.770 17.131 1.00 0.00 N ATOM 643 CZ ARG A 44 -8.603 -5.371 18.363 1.00 0.00 C ATOM 644 NH1 ARG A 44 -7.653 -4.887 19.152 1.00 0.00 N ATOM 645 NH2 ARG A 44 -9.850 -5.454 18.809 1.00 0.00 N ATOM 0 H ARG A 44 -4.956 -6.814 13.290 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.491 -8.029 15.861 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -7.311 -7.296 13.533 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -7.848 -7.774 15.132 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.088 -5.349 14.636 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -7.839 -5.274 14.652 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.361 -6.521 16.976 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -6.486 -4.778 16.855 1.00 0.00 H new ATOM 0 HE ARG A 44 -9.062 -6.136 16.550 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -6.693 -4.821 18.813 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -7.882 -4.581 20.098 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -10.584 -5.825 18.205 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -10.075 -5.147 19.755 1.00 0.00 H new ATOM 659 N GLY A 45 -5.764 -9.721 13.053 1.00 0.00 N ATOM 660 CA GLY A 45 -5.908 -11.063 12.520 1.00 0.00 C ATOM 661 C GLY A 45 -7.321 -11.355 12.057 1.00 0.00 C ATOM 662 O GLY A 45 -8.262 -11.322 12.851 1.00 0.00 O ATOM 0 H GLY A 45 -5.544 -9.006 12.360 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.221 -11.194 11.684 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.623 -11.786 13.284 1.00 0.00 H new ATOM 666 N HIS A 46 -7.473 -11.639 10.768 1.00 0.00 N ATOM 667 CA HIS A 46 -8.783 -11.937 10.199 1.00 0.00 C ATOM 668 C HIS A 46 -8.771 -13.282 9.480 1.00 0.00 C ATOM 669 O HIS A 46 -7.716 -13.770 9.074 1.00 0.00 O ATOM 670 CB HIS A 46 -9.205 -10.831 9.231 1.00 0.00 C ATOM 671 CG HIS A 46 -9.595 -9.555 9.911 1.00 0.00 C ATOM 672 ND1 HIS A 46 -9.740 -8.359 9.241 1.00 0.00 N ATOM 673 CD2 HIS A 46 -9.872 -9.294 11.210 1.00 0.00 C ATOM 674 CE1 HIS A 46 -10.088 -7.416 10.099 1.00 0.00 C ATOM 675 NE2 HIS A 46 -10.175 -7.957 11.300 1.00 0.00 N ATOM 0 H HIS A 46 -6.705 -11.669 10.097 1.00 0.00 H new ATOM 0 HA HIS A 46 -9.503 -11.989 11.016 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.384 -10.630 8.543 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -10.044 -11.185 8.632 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -9.858 -10.004 12.024 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -10.270 -6.379 9.858 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -10.426 -7.463 12.156 1.00 0.00 H new ATOM 683 N ALA A 47 -9.949 -13.877 9.327 1.00 0.00 N ATOM 684 CA ALA A 47 -10.074 -15.165 8.656 1.00 0.00 C ATOM 685 C ALA A 47 -11.537 -15.569 8.512 1.00 0.00 C ATOM 686 O ALA A 47 -12.439 -14.810 8.863 1.00 0.00 O ATOM 687 CB ALA A 47 -9.301 -16.233 9.416 1.00 0.00 C ATOM 0 H ALA A 47 -10.831 -13.487 9.659 1.00 0.00 H new ATOM 0 HA ALA A 47 -9.651 -15.069 7.656 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -9.403 -17.190 8.904 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -8.248 -15.956 9.462 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.698 -16.319 10.428 1.00 0.00 H new ATOM 693 N GLY A 48 -11.765 -16.771 7.991 1.00 0.00 N ATOM 694 CA GLY A 48 -13.121 -17.255 7.808 1.00 0.00 C ATOM 695 C GLY A 48 -13.165 -18.638 7.189 1.00 0.00 C ATOM 696 O GLY A 48 -12.126 -19.228 6.897 1.00 0.00 O ATOM 0 H GLY A 48 -11.035 -17.418 7.693 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.629 -17.276 8.772 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -13.669 -16.559 7.173 1.00 0.00 H new ATOM 700 N GLY A 49 -14.372 -19.157 6.988 1.00 0.00 N ATOM 701 CA GLY A 49 -14.525 -20.476 6.402 1.00 0.00 C ATOM 702 C GLY A 49 -13.526 -20.736 5.292 1.00 0.00 C ATOM 703 O GLY A 49 -13.048 -21.859 5.128 1.00 0.00 O ATOM 0 H GLY A 49 -15.247 -18.688 7.221 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -14.405 -21.231 7.179 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -15.536 -20.580 6.009 1.00 0.00 H new ATOM 707 N SER A 50 -13.210 -19.697 4.526 1.00 0.00 N ATOM 708 CA SER A 50 -12.266 -19.819 3.422 1.00 0.00 C ATOM 709 C SER A 50 -10.834 -19.610 3.906 1.00 0.00 C ATOM 710 O SER A 50 -10.046 -20.553 3.975 1.00 0.00 O ATOM 711 CB SER A 50 -12.599 -18.807 2.324 1.00 0.00 C ATOM 712 OG SER A 50 -11.786 -19.009 1.181 1.00 0.00 O ATOM 0 H SER A 50 -13.594 -18.760 4.650 1.00 0.00 H new ATOM 0 HA SER A 50 -12.350 -20.826 3.014 1.00 0.00 H new ATOM 0 HB2 SER A 50 -13.649 -18.898 2.048 1.00 0.00 H new ATOM 0 HB3 SER A 50 -12.455 -17.795 2.702 1.00 0.00 H new ATOM 0 HG SER A 50 -12.019 -18.351 0.493 1.00 0.00 H new ATOM 718 N HIS A 51 -10.505 -18.366 4.239 1.00 0.00 N ATOM 719 CA HIS A 51 -9.168 -18.031 4.717 1.00 0.00 C ATOM 720 C HIS A 51 -8.942 -18.577 6.123 1.00 0.00 C ATOM 721 O HIS A 51 -9.816 -18.484 6.985 1.00 0.00 O ATOM 722 CB HIS A 51 -8.965 -16.515 4.707 1.00 0.00 C ATOM 723 CG HIS A 51 -7.600 -16.091 5.153 1.00 0.00 C ATOM 724 ND1 HIS A 51 -6.502 -16.091 4.319 1.00 0.00 N ATOM 725 CD2 HIS A 51 -7.158 -15.651 6.354 1.00 0.00 C ATOM 726 CE1 HIS A 51 -5.443 -15.670 4.987 1.00 0.00 C ATOM 727 NE2 HIS A 51 -5.814 -15.396 6.225 1.00 0.00 N ATOM 0 H HIS A 51 -11.145 -17.574 4.187 1.00 0.00 H new ATOM 0 HA HIS A 51 -8.443 -18.492 4.046 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.142 -16.140 3.699 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -9.710 -16.053 5.355 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -6.507 -16.372 3.339 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -7.751 -15.524 7.248 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -4.444 -15.567 4.589 1.00 0.00 H new ATOM 735 N SER A 52 -7.762 -19.148 6.348 1.00 0.00 N ATOM 736 CA SER A 52 -7.423 -19.714 7.648 1.00 0.00 C ATOM 737 C SER A 52 -6.436 -18.817 8.390 1.00 0.00 C ATOM 738 O SER A 52 -5.473 -18.321 7.808 1.00 0.00 O ATOM 739 CB SER A 52 -6.829 -21.114 7.480 1.00 0.00 C ATOM 740 OG SER A 52 -6.468 -21.669 8.733 1.00 0.00 O ATOM 0 H SER A 52 -7.026 -19.230 5.647 1.00 0.00 H new ATOM 0 HA SER A 52 -8.338 -19.784 8.236 1.00 0.00 H new ATOM 0 HB2 SER A 52 -7.553 -21.763 6.986 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.952 -21.065 6.834 1.00 0.00 H new ATOM 0 HG SER A 52 -6.093 -22.564 8.598 1.00 0.00 H new ATOM 746 N ASN A 53 -6.686 -18.614 9.680 1.00 0.00 N ATOM 747 CA ASN A 53 -5.821 -17.776 10.503 1.00 0.00 C ATOM 748 C ASN A 53 -4.361 -18.194 10.358 1.00 0.00 C ATOM 749 O ASN A 53 -3.451 -17.415 10.642 1.00 0.00 O ATOM 750 CB ASN A 53 -6.243 -17.858 11.971 1.00 0.00 C ATOM 751 CG ASN A 53 -6.363 -19.289 12.459 1.00 0.00 C ATOM 752 OD1 ASN A 53 -7.418 -19.912 12.336 1.00 0.00 O ATOM 753 ND2 ASN A 53 -5.279 -19.817 13.016 1.00 0.00 N ATOM 0 H ASN A 53 -7.480 -19.018 10.177 1.00 0.00 H new ATOM 0 HA ASN A 53 -5.922 -16.746 10.160 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -5.516 -17.327 12.585 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -7.200 -17.352 12.100 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -5.299 -20.776 13.363 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -4.426 -19.263 13.097 1.00 0.00 H new ATOM 760 N GLN A 54 -4.145 -19.427 9.912 1.00 0.00 N ATOM 761 CA GLN A 54 -2.796 -19.948 9.729 1.00 0.00 C ATOM 762 C GLN A 54 -2.256 -19.590 8.349 1.00 0.00 C ATOM 763 O GLN A 54 -1.370 -20.264 7.823 1.00 0.00 O ATOM 764 CB GLN A 54 -2.782 -21.466 9.917 1.00 0.00 C ATOM 765 CG GLN A 54 -2.986 -21.903 11.359 1.00 0.00 C ATOM 766 CD GLN A 54 -3.325 -23.376 11.480 1.00 0.00 C ATOM 767 OE1 GLN A 54 -3.663 -24.030 10.493 1.00 0.00 O ATOM 768 NE2 GLN A 54 -3.237 -23.906 12.694 1.00 0.00 N ATOM 0 H GLN A 54 -4.887 -20.084 9.671 1.00 0.00 H new ATOM 0 HA GLN A 54 -2.153 -19.490 10.481 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -3.563 -21.907 9.298 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.831 -21.859 9.558 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -2.081 -21.694 11.929 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -3.787 -21.312 11.804 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -2.953 -23.327 13.484 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -3.454 -24.892 12.837 1.00 0.00 H new ATOM 777 N HIS A 55 -2.797 -18.524 7.766 1.00 0.00 N ATOM 778 CA HIS A 55 -2.369 -18.076 6.445 1.00 0.00 C ATOM 779 C HIS A 55 -1.570 -16.780 6.544 1.00 0.00 C ATOM 780 O HIS A 55 -2.057 -15.779 7.067 1.00 0.00 O ATOM 781 CB HIS A 55 -3.581 -17.873 5.535 1.00 0.00 C ATOM 782 CG HIS A 55 -4.091 -19.142 4.925 1.00 0.00 C ATOM 783 ND1 HIS A 55 -4.916 -19.167 3.820 1.00 0.00 N ATOM 784 CD2 HIS A 55 -3.887 -20.435 5.270 1.00 0.00 C ATOM 785 CE1 HIS A 55 -5.198 -20.421 3.513 1.00 0.00 C ATOM 786 NE2 HIS A 55 -4.586 -21.210 4.377 1.00 0.00 N ATOM 0 H HIS A 55 -3.532 -17.955 8.187 1.00 0.00 H new ATOM 0 HA HIS A 55 -1.727 -18.846 6.017 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.382 -17.408 6.109 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.315 -17.178 4.739 1.00 0.00 H new ATOM 0 HD1 HIS A 55 -5.255 -18.346 3.318 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -3.286 -20.791 6.094 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -5.823 -20.746 2.694 1.00 0.00 H new ATOM 794 N GLN A 56 -0.341 -16.809 6.038 1.00 0.00 N ATOM 795 CA GLN A 56 0.526 -15.637 6.072 1.00 0.00 C ATOM 796 C GLN A 56 0.179 -14.671 4.944 1.00 0.00 C ATOM 797 O GLN A 56 -0.407 -15.064 3.935 1.00 0.00 O ATOM 798 CB GLN A 56 1.992 -16.058 5.965 1.00 0.00 C ATOM 799 CG GLN A 56 2.967 -14.894 6.049 1.00 0.00 C ATOM 800 CD GLN A 56 4.415 -15.343 6.035 1.00 0.00 C ATOM 801 OE1 GLN A 56 5.106 -15.217 5.024 1.00 0.00 O ATOM 802 NE2 GLN A 56 4.882 -15.871 7.160 1.00 0.00 N ATOM 0 H GLN A 56 0.076 -17.630 5.600 1.00 0.00 H new ATOM 0 HA GLN A 56 0.370 -15.128 7.023 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.217 -16.768 6.761 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.143 -16.581 5.020 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.792 -14.218 5.212 1.00 0.00 H new ATOM 0 HG3 GLN A 56 2.775 -14.329 6.961 1.00 0.00 H new ATOM 0 HE21 GLN A 56 4.274 -15.956 7.974 1.00 0.00 H new ATOM 0 HE22 GLN A 56 5.849 -16.191 7.210 1.00 0.00 H new ATOM 811 N MET A 57 0.544 -13.406 5.121 1.00 0.00 N ATOM 812 CA MET A 57 0.271 -12.384 4.117 1.00 0.00 C ATOM 813 C MET A 57 1.570 -11.822 3.547 1.00 0.00 C ATOM 814 O MET A 57 2.564 -11.683 4.259 1.00 0.00 O ATOM 815 CB MET A 57 -0.564 -11.254 4.722 1.00 0.00 C ATOM 816 CG MET A 57 -1.730 -11.745 5.565 1.00 0.00 C ATOM 817 SD MET A 57 -3.081 -12.402 4.566 1.00 0.00 S ATOM 818 CE MET A 57 -4.098 -10.940 4.369 1.00 0.00 C ATOM 0 H MET A 57 1.030 -13.064 5.950 1.00 0.00 H new ATOM 0 HA MET A 57 -0.291 -12.848 3.306 1.00 0.00 H new ATOM 0 HB2 MET A 57 0.080 -10.627 5.338 1.00 0.00 H new ATOM 0 HB3 MET A 57 -0.947 -10.625 3.918 1.00 0.00 H new ATOM 0 HG2 MET A 57 -1.379 -12.518 6.248 1.00 0.00 H new ATOM 0 HG3 MET A 57 -2.102 -10.924 6.177 1.00 0.00 H new ATOM 0 HE1 MET A 57 -5.139 -11.190 4.574 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.766 -10.169 5.065 1.00 0.00 H new ATOM 0 HE3 MET A 57 -4.009 -10.570 3.348 1.00 0.00 H new ATOM 828 N LYS A 58 1.554 -11.501 2.257 1.00 0.00 N ATOM 829 CA LYS A 58 2.730 -10.954 1.591 1.00 0.00 C ATOM 830 C LYS A 58 2.536 -9.474 1.275 1.00 0.00 C ATOM 831 O LYS A 58 1.432 -9.039 0.950 1.00 0.00 O ATOM 832 CB LYS A 58 3.017 -11.728 0.302 1.00 0.00 C ATOM 833 CG LYS A 58 3.403 -13.178 0.537 1.00 0.00 C ATOM 834 CD LYS A 58 4.847 -13.304 0.994 1.00 0.00 C ATOM 835 CE LYS A 58 5.817 -13.082 -0.155 1.00 0.00 C ATOM 836 NZ LYS A 58 5.736 -14.172 -1.167 1.00 0.00 N ATOM 0 H LYS A 58 0.740 -11.610 1.653 1.00 0.00 H new ATOM 0 HA LYS A 58 3.580 -11.056 2.266 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.134 -11.695 -0.336 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.821 -11.230 -0.240 1.00 0.00 H new ATOM 0 HG2 LYS A 58 2.744 -13.614 1.288 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.260 -13.747 -0.382 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.044 -12.579 1.783 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.009 -14.293 1.422 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.602 -12.126 -0.633 1.00 0.00 H new ATOM 0 HE3 LYS A 58 6.833 -13.022 0.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.591 -14.161 -1.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.661 -15.090 -0.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 4.899 -14.027 -1.767 1.00 0.00 H new ATOM 850 N GLU A 59 3.618 -8.707 1.371 1.00 0.00 N ATOM 851 CA GLU A 59 3.565 -7.276 1.095 1.00 0.00 C ATOM 852 C GLU A 59 3.731 -7.003 -0.397 1.00 0.00 C ATOM 853 O GLU A 59 4.702 -7.441 -1.015 1.00 0.00 O ATOM 854 CB GLU A 59 4.653 -6.542 1.883 1.00 0.00 C ATOM 855 CG GLU A 59 6.056 -7.052 1.603 1.00 0.00 C ATOM 856 CD GLU A 59 7.119 -6.281 2.362 1.00 0.00 C ATOM 857 OE1 GLU A 59 7.151 -6.382 3.606 1.00 0.00 O ATOM 858 OE2 GLU A 59 7.919 -5.578 1.711 1.00 0.00 O ATOM 0 H GLU A 59 4.540 -9.052 1.637 1.00 0.00 H new ATOM 0 HA GLU A 59 2.588 -6.907 1.408 1.00 0.00 H new ATOM 0 HB2 GLU A 59 4.608 -5.479 1.645 1.00 0.00 H new ATOM 0 HB3 GLU A 59 4.446 -6.639 2.949 1.00 0.00 H new ATOM 0 HG2 GLU A 59 6.116 -8.107 1.872 1.00 0.00 H new ATOM 0 HG3 GLU A 59 6.257 -6.984 0.534 1.00 0.00 H new