USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=17 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 53 ASN : amide:sc= -0.245 K(o=-0.43,f=0.19) USER MOD Set 1.2: A 54 GLN : amide:sc= -0.185 K(o=-0.43,f=-1.3) USER MOD Set 2.1: A 29 CYS SG : rot -153:sc= -2.06! USER MOD Set 2.2: A 32 CYS SG : rot 45:sc= 0.676! USER MOD Set 2.3: A 35 TYR OH : rot 171:sc= -0.498 USER MOD Set 2.4: A 51 HIS : no HE2:sc= -15.2! C(o=-19!,f=-17!) USER MOD Set 2.5: A 55 HIS : no HE2:sc= -2.26! K(o=-19!,f=-17) USER MOD Set 3.1: A 14 CYS SG : rot 133:sc= 1.52 USER MOD Set 3.2: A 17 CYS SG : rot -55:sc= 0.396 USER MOD Set 3.3: A 38 CYS SG : rot -41:sc= 0.778 USER MOD Set 3.4: A 41 CYS SG : rot 137:sc= 0.47 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= 0 X(o=0,f=-0.27) USER MOD Single : A 31 GLN : amide:sc= -0.939 K(o=-0.94,f=-4.6!) USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -1.47 K(o=-1.5,f=-6.7!) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 HIS : no HE2:sc= -2.01 K(o=-2,f=-2.7) 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 56 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 57 MET CE :methyl 173:sc= -3.93! (180deg=-4.08) USER MOD Single : A 58 LYS NZ :NH3+ -138:sc= -0.416 (180deg=-2.25!) USER MOD ----------------------------------------------------------------- ATOM 164 N CYS A 14 -8.415 -0.844 1.593 1.00 0.00 N ATOM 165 CA CYS A 14 -8.491 -2.243 1.997 1.00 0.00 C ATOM 166 C CYS A 14 -9.710 -2.921 1.378 1.00 0.00 C ATOM 167 O CYS A 14 -10.471 -2.298 0.638 1.00 0.00 O ATOM 168 CB CYS A 14 -8.551 -2.353 3.521 1.00 0.00 C ATOM 169 SG CYS A 14 -7.817 -3.883 4.185 1.00 0.00 S ATOM 0 HA CYS A 14 -7.594 -2.749 1.639 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.036 -1.497 3.957 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.592 -2.295 3.838 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.028 -3.591 5.176 1.00 0.00 H new ATOM 174 N SER A 15 -9.888 -4.202 1.687 1.00 0.00 N ATOM 175 CA SER A 15 -11.012 -4.966 1.159 1.00 0.00 C ATOM 176 C SER A 15 -11.955 -5.390 2.281 1.00 0.00 C ATOM 177 O SER A 15 -13.172 -5.444 2.098 1.00 0.00 O ATOM 178 CB SER A 15 -10.509 -6.200 0.407 1.00 0.00 C ATOM 179 OG SER A 15 -10.299 -5.911 -0.964 1.00 0.00 O ATOM 0 H SER A 15 -9.268 -4.732 2.300 1.00 0.00 H new ATOM 0 HA SER A 15 -11.561 -4.327 0.468 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.579 -6.549 0.855 1.00 0.00 H new ATOM 0 HB3 SER A 15 -11.233 -7.009 0.505 1.00 0.00 H new ATOM 0 HG SER A 15 -9.976 -6.715 -1.422 1.00 0.00 H new ATOM 185 N TYR A 16 -11.385 -5.691 3.443 1.00 0.00 N ATOM 186 CA TYR A 16 -12.174 -6.112 4.595 1.00 0.00 C ATOM 187 C TYR A 16 -12.634 -4.908 5.410 1.00 0.00 C ATOM 188 O TYR A 16 -13.791 -4.829 5.823 1.00 0.00 O ATOM 189 CB TYR A 16 -11.359 -7.059 5.478 1.00 0.00 C ATOM 190 CG TYR A 16 -12.155 -7.667 6.610 1.00 0.00 C ATOM 191 CD1 TYR A 16 -12.686 -6.871 7.618 1.00 0.00 C ATOM 192 CD2 TYR A 16 -12.378 -9.037 6.671 1.00 0.00 C ATOM 193 CE1 TYR A 16 -13.414 -7.423 8.654 1.00 0.00 C ATOM 194 CE2 TYR A 16 -13.105 -9.597 7.704 1.00 0.00 C ATOM 195 CZ TYR A 16 -13.621 -8.786 8.693 1.00 0.00 C ATOM 196 OH TYR A 16 -14.346 -9.339 9.723 1.00 0.00 O ATOM 0 H TYR A 16 -10.380 -5.651 3.612 1.00 0.00 H new ATOM 0 HA TYR A 16 -13.056 -6.637 4.228 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -10.953 -7.860 4.860 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.510 -6.515 5.893 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -12.527 -5.803 7.591 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -11.976 -9.675 5.898 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -13.819 -6.790 9.430 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -13.268 -10.664 7.737 1.00 0.00 H new ATOM 0 HH TYR A 16 -14.400 -10.310 9.601 1.00 0.00 H new ATOM 206 N CYS A 17 -11.719 -3.972 5.638 1.00 0.00 N ATOM 207 CA CYS A 17 -12.029 -2.770 6.404 1.00 0.00 C ATOM 208 C CYS A 17 -12.026 -1.537 5.505 1.00 0.00 C ATOM 209 O CYS A 17 -12.096 -0.405 5.985 1.00 0.00 O ATOM 210 CB CYS A 17 -11.019 -2.589 7.539 1.00 0.00 C ATOM 211 SG CYS A 17 -9.389 -1.985 6.995 1.00 0.00 S ATOM 0 H CYS A 17 -10.757 -4.022 5.303 1.00 0.00 H new ATOM 0 HA CYS A 17 -13.026 -2.887 6.829 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.429 -1.890 8.268 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.889 -3.543 8.051 1.00 0.00 H new ATOM 0 HG CYS A 17 -8.917 -2.777 6.079 1.00 0.00 H new ATOM 331 N ARG A 26 -0.505 -2.719 1.713 1.00 0.00 N ATOM 332 CA ARG A 26 -1.243 -3.768 1.019 1.00 0.00 C ATOM 333 C ARG A 26 -0.614 -5.135 1.274 1.00 0.00 C ATOM 334 O ARG A 26 0.513 -5.399 0.855 1.00 0.00 O ATOM 335 CB ARG A 26 -1.281 -3.484 -0.484 1.00 0.00 C ATOM 336 CG ARG A 26 -1.883 -2.133 -0.834 1.00 0.00 C ATOM 337 CD ARG A 26 -0.821 -1.046 -0.885 1.00 0.00 C ATOM 338 NE ARG A 26 -1.161 0.007 -1.838 1.00 0.00 N ATOM 339 CZ ARG A 26 -0.604 1.212 -1.832 1.00 0.00 C ATOM 340 NH1 ARG A 26 0.317 1.515 -0.927 1.00 0.00 N ATOM 341 NH2 ARG A 26 -0.966 2.117 -2.732 1.00 0.00 N ATOM 0 HA ARG A 26 -2.262 -3.779 1.406 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.267 -3.534 -0.880 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.855 -4.267 -0.979 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.386 -2.197 -1.799 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -2.640 -1.869 -0.096 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.699 -0.611 0.107 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.137 -1.488 -1.159 1.00 0.00 H new ATOM 0 HE ARG A 26 -1.865 -0.195 -2.548 1.00 0.00 H new ATOM 0 HH11 ARG A 26 0.599 0.822 -0.234 1.00 0.00 H new ATOM 0 HH12 ARG A 26 0.744 2.441 -0.924 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -1.673 1.887 -3.430 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -0.537 3.042 -2.726 1.00 0.00 H new ATOM 355 N TYR A 27 -1.351 -5.999 1.964 1.00 0.00 N ATOM 356 CA TYR A 27 -0.865 -7.337 2.277 1.00 0.00 C ATOM 357 C TYR A 27 -1.778 -8.403 1.678 1.00 0.00 C ATOM 358 O TYR A 27 -2.955 -8.494 2.026 1.00 0.00 O ATOM 359 CB TYR A 27 -0.768 -7.526 3.792 1.00 0.00 C ATOM 360 CG TYR A 27 0.174 -6.553 4.465 1.00 0.00 C ATOM 361 CD1 TYR A 27 1.503 -6.459 4.072 1.00 0.00 C ATOM 362 CD2 TYR A 27 -0.266 -5.728 5.493 1.00 0.00 C ATOM 363 CE1 TYR A 27 2.367 -5.571 4.684 1.00 0.00 C ATOM 364 CE2 TYR A 27 0.591 -4.837 6.110 1.00 0.00 C ATOM 365 CZ TYR A 27 1.907 -4.763 5.702 1.00 0.00 C ATOM 366 OH TYR A 27 2.764 -3.877 6.314 1.00 0.00 O ATOM 0 H TYR A 27 -2.286 -5.796 2.317 1.00 0.00 H new ATOM 0 HA TYR A 27 0.127 -7.447 1.839 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.761 -7.417 4.228 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.437 -8.543 4.002 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.867 -7.090 3.275 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.295 -5.784 5.815 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.397 -5.510 4.366 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.233 -4.202 6.907 1.00 0.00 H new ATOM 0 HH TYR A 27 2.282 -3.383 7.009 1.00 0.00 H new ATOM 376 N ARG A 28 -1.225 -9.206 0.775 1.00 0.00 N ATOM 377 CA ARG A 28 -1.989 -10.265 0.126 1.00 0.00 C ATOM 378 C ARG A 28 -1.623 -11.630 0.701 1.00 0.00 C ATOM 379 O ARG A 28 -0.447 -11.934 0.906 1.00 0.00 O ATOM 380 CB ARG A 28 -1.738 -10.252 -1.383 1.00 0.00 C ATOM 381 CG ARG A 28 -2.854 -10.895 -2.191 1.00 0.00 C ATOM 382 CD ARG A 28 -2.372 -11.314 -3.571 1.00 0.00 C ATOM 383 NE ARG A 28 -3.472 -11.756 -4.424 1.00 0.00 N ATOM 384 CZ ARG A 28 -3.315 -12.568 -5.464 1.00 0.00 C ATOM 385 NH1 ARG A 28 -2.110 -13.025 -5.777 1.00 0.00 N ATOM 386 NH2 ARG A 28 -4.365 -12.926 -6.192 1.00 0.00 N ATOM 0 H ARG A 28 -0.252 -9.144 0.476 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.047 -10.083 0.314 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.610 -9.221 -1.713 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.803 -10.772 -1.592 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.236 -11.766 -1.658 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.683 -10.194 -2.291 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.859 -10.477 -4.045 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.644 -12.119 -3.472 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.412 -11.423 -4.210 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.301 -12.753 -5.219 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.993 -13.648 -6.576 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.294 -12.578 -5.953 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.244 -13.549 -6.990 1.00 0.00 H new ATOM 400 N CYS A 29 -2.637 -12.449 0.960 1.00 0.00 N ATOM 401 CA CYS A 29 -2.423 -13.781 1.513 1.00 0.00 C ATOM 402 C CYS A 29 -1.594 -14.638 0.561 1.00 0.00 C ATOM 403 O CYS A 29 -1.511 -14.353 -0.634 1.00 0.00 O ATOM 404 CB CYS A 29 -3.765 -14.461 1.792 1.00 0.00 C ATOM 405 SG CYS A 29 -3.636 -16.243 2.146 1.00 0.00 S ATOM 0 H CYS A 29 -3.616 -12.213 0.796 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.875 -13.675 2.449 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.241 -13.967 2.639 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.418 -14.319 0.931 1.00 0.00 H new ATOM 0 HG CYS A 29 -4.744 -16.834 1.810 1.00 0.00 H new ATOM 410 N GLN A 30 -0.984 -15.689 1.099 1.00 0.00 N ATOM 411 CA GLN A 30 -0.162 -16.587 0.297 1.00 0.00 C ATOM 412 C GLN A 30 -1.014 -17.351 -0.711 1.00 0.00 C ATOM 413 O GLN A 30 -1.011 -17.039 -1.901 1.00 0.00 O ATOM 414 CB GLN A 30 0.586 -17.570 1.200 1.00 0.00 C ATOM 415 CG GLN A 30 1.937 -17.057 1.671 1.00 0.00 C ATOM 416 CD GLN A 30 2.938 -18.173 1.898 1.00 0.00 C ATOM 417 OE1 GLN A 30 2.574 -19.275 2.308 1.00 0.00 O ATOM 418 NE2 GLN A 30 4.209 -17.892 1.633 1.00 0.00 N ATOM 0 H GLN A 30 -1.043 -15.939 2.086 1.00 0.00 H new ATOM 0 HA GLN A 30 0.562 -15.984 -0.251 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.032 -17.793 2.070 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.730 -18.507 0.662 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.335 -16.362 0.932 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.806 -16.497 2.597 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.466 -16.965 1.295 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.927 -18.603 1.768 1.00 0.00 H new ATOM 427 N GLN A 31 -1.740 -18.353 -0.226 1.00 0.00 N ATOM 428 CA GLN A 31 -2.596 -19.162 -1.085 1.00 0.00 C ATOM 429 C GLN A 31 -4.069 -18.859 -0.827 1.00 0.00 C ATOM 430 O GLN A 31 -4.632 -19.281 0.183 1.00 0.00 O ATOM 431 CB GLN A 31 -2.322 -20.650 -0.859 1.00 0.00 C ATOM 432 CG GLN A 31 -2.865 -21.543 -1.963 1.00 0.00 C ATOM 433 CD GLN A 31 -2.100 -21.396 -3.263 1.00 0.00 C ATOM 434 OE1 GLN A 31 -1.387 -20.414 -3.470 1.00 0.00 O ATOM 435 NE2 GLN A 31 -2.243 -22.376 -4.148 1.00 0.00 N ATOM 0 H GLN A 31 -1.752 -18.624 0.757 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.368 -18.911 -2.121 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.246 -20.804 -0.775 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.763 -20.952 0.091 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -2.824 -22.582 -1.637 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -3.915 -21.304 -2.135 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -2.844 -23.172 -3.935 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -1.751 -22.333 -5.041 1.00 0.00 H new ATOM 444 N CYS A 32 -4.687 -18.126 -1.747 1.00 0.00 N ATOM 445 CA CYS A 32 -6.093 -17.765 -1.620 1.00 0.00 C ATOM 446 C CYS A 32 -6.581 -17.029 -2.864 1.00 0.00 C ATOM 447 O CYS A 32 -5.811 -16.338 -3.531 1.00 0.00 O ATOM 448 CB CYS A 32 -6.308 -16.893 -0.381 1.00 0.00 C ATOM 449 SG CYS A 32 -6.740 -17.829 1.121 1.00 0.00 S ATOM 0 H CYS A 32 -4.235 -17.770 -2.589 1.00 0.00 H new ATOM 0 HA CYS A 32 -6.669 -18.684 -1.514 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.400 -16.320 -0.191 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.101 -16.174 -0.589 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.963 -18.866 1.224 1.00 0.00 H new ATOM 454 N HIS A 33 -7.866 -17.183 -3.170 1.00 0.00 N ATOM 455 CA HIS A 33 -8.457 -16.532 -4.334 1.00 0.00 C ATOM 456 C HIS A 33 -8.312 -15.016 -4.241 1.00 0.00 C ATOM 457 O HIS A 33 -7.485 -14.419 -4.929 1.00 0.00 O ATOM 458 CB HIS A 33 -9.934 -16.908 -4.459 1.00 0.00 C ATOM 459 CG HIS A 33 -10.162 -18.366 -4.715 1.00 0.00 C ATOM 460 ND1 HIS A 33 -10.233 -18.905 -5.982 1.00 0.00 N ATOM 461 CD2 HIS A 33 -10.332 -19.399 -3.858 1.00 0.00 C ATOM 462 CE1 HIS A 33 -10.440 -20.207 -5.893 1.00 0.00 C ATOM 463 NE2 HIS A 33 -10.503 -20.532 -4.615 1.00 0.00 N ATOM 0 H HIS A 33 -8.517 -17.752 -2.629 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.925 -16.876 -5.221 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -10.452 -16.623 -3.543 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -10.380 -16.331 -5.269 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -10.333 -19.343 -2.779 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -10.541 -20.889 -6.724 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -10.654 -21.472 -4.249 1.00 0.00 H new ATOM 471 N ASN A 34 -9.123 -14.400 -3.387 1.00 0.00 N ATOM 472 CA ASN A 34 -9.085 -12.953 -3.205 1.00 0.00 C ATOM 473 C ASN A 34 -9.065 -12.591 -1.723 1.00 0.00 C ATOM 474 O ASN A 34 -10.112 -12.373 -1.113 1.00 0.00 O ATOM 475 CB ASN A 34 -10.291 -12.301 -3.885 1.00 0.00 C ATOM 476 CG ASN A 34 -11.607 -12.748 -3.279 1.00 0.00 C ATOM 477 OD1 ASN A 34 -11.657 -13.717 -2.521 1.00 0.00 O ATOM 478 ND2 ASN A 34 -12.682 -12.042 -3.611 1.00 0.00 N ATOM 0 H ASN A 34 -9.814 -14.880 -2.810 1.00 0.00 H new ATOM 0 HA ASN A 34 -8.170 -12.578 -3.664 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -10.207 -11.217 -3.806 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -10.282 -12.545 -4.947 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -13.595 -12.296 -3.234 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -12.594 -11.246 -4.243 1.00 0.00 H new ATOM 485 N TYR A 35 -7.868 -12.529 -1.151 1.00 0.00 N ATOM 486 CA TYR A 35 -7.711 -12.196 0.259 1.00 0.00 C ATOM 487 C TYR A 35 -6.613 -11.155 0.454 1.00 0.00 C ATOM 488 O TYR A 35 -5.425 -11.474 0.409 1.00 0.00 O ATOM 489 CB TYR A 35 -7.387 -13.452 1.069 1.00 0.00 C ATOM 490 CG TYR A 35 -7.927 -13.418 2.481 1.00 0.00 C ATOM 491 CD1 TYR A 35 -9.288 -13.551 2.729 1.00 0.00 C ATOM 492 CD2 TYR A 35 -7.076 -13.254 3.567 1.00 0.00 C ATOM 493 CE1 TYR A 35 -9.785 -13.519 4.018 1.00 0.00 C ATOM 494 CE2 TYR A 35 -7.564 -13.223 4.859 1.00 0.00 C ATOM 495 CZ TYR A 35 -8.920 -13.356 5.079 1.00 0.00 C ATOM 496 OH TYR A 35 -9.411 -13.325 6.364 1.00 0.00 O ATOM 0 H TYR A 35 -6.992 -12.705 -1.643 1.00 0.00 H new ATOM 0 HA TYR A 35 -8.652 -11.776 0.613 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.795 -14.322 0.554 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.305 -13.582 1.106 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -9.968 -13.682 1.901 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -6.014 -13.149 3.398 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -10.846 -13.621 4.193 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -6.888 -13.095 5.692 1.00 0.00 H new ATOM 0 HH TYR A 35 -8.665 -13.346 7.000 1.00 0.00 H new ATOM 506 N GLN A 36 -7.020 -9.908 0.672 1.00 0.00 N ATOM 507 CA GLN A 36 -6.072 -8.819 0.874 1.00 0.00 C ATOM 508 C GLN A 36 -6.403 -8.036 2.140 1.00 0.00 C ATOM 509 O GLN A 36 -7.523 -7.551 2.307 1.00 0.00 O ATOM 510 CB GLN A 36 -6.074 -7.882 -0.335 1.00 0.00 C ATOM 511 CG GLN A 36 -5.293 -8.419 -1.523 1.00 0.00 C ATOM 512 CD GLN A 36 -5.804 -7.887 -2.847 1.00 0.00 C ATOM 513 OE1 GLN A 36 -6.138 -8.655 -3.751 1.00 0.00 O ATOM 514 NE2 GLN A 36 -5.869 -6.567 -2.970 1.00 0.00 N ATOM 0 H GLN A 36 -8.000 -9.627 0.713 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.078 -9.253 0.987 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.104 -7.699 -0.641 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -5.654 -6.921 -0.040 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.242 -8.154 -1.411 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.349 -9.508 -1.527 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -5.582 -5.968 -2.196 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -6.206 -6.152 -3.839 1.00 0.00 H new ATOM 523 N LEU A 37 -5.423 -7.917 3.029 1.00 0.00 N ATOM 524 CA LEU A 37 -5.611 -7.192 4.281 1.00 0.00 C ATOM 525 C LEU A 37 -4.521 -6.142 4.471 1.00 0.00 C ATOM 526 O LEU A 37 -3.516 -6.139 3.760 1.00 0.00 O ATOM 527 CB LEU A 37 -5.608 -8.166 5.461 1.00 0.00 C ATOM 528 CG LEU A 37 -6.653 -9.281 5.414 1.00 0.00 C ATOM 529 CD1 LEU A 37 -6.413 -10.286 6.530 1.00 0.00 C ATOM 530 CD2 LEU A 37 -8.057 -8.701 5.509 1.00 0.00 C ATOM 0 H LEU A 37 -4.491 -8.313 2.906 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.575 -6.685 4.238 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.621 -8.623 5.526 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.756 -7.595 6.378 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.559 -9.800 4.460 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.167 -11.072 6.480 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.422 -10.726 6.417 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.478 -9.782 7.494 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -8.788 -9.509 5.474 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -8.163 -8.156 6.447 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.227 -8.022 4.674 1.00 0.00 H new ATOM 542 N CYS A 38 -4.726 -5.253 5.437 1.00 0.00 N ATOM 543 CA CYS A 38 -3.761 -4.198 5.723 1.00 0.00 C ATOM 544 C CYS A 38 -3.139 -4.389 7.103 1.00 0.00 C ATOM 545 O CYS A 38 -3.622 -5.186 7.906 1.00 0.00 O ATOM 546 CB CYS A 38 -4.434 -2.826 5.640 1.00 0.00 C ATOM 547 SG CYS A 38 -5.738 -2.562 6.884 1.00 0.00 S ATOM 0 H CYS A 38 -5.552 -5.242 6.035 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.969 -4.253 4.976 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.674 -2.053 5.756 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.865 -2.704 4.646 1.00 0.00 H new ATOM 0 HG CYS A 38 -6.451 -3.643 7.001 1.00 0.00 H new ATOM 552 N GLN A 39 -2.065 -3.652 7.369 1.00 0.00 N ATOM 553 CA GLN A 39 -1.377 -3.741 8.652 1.00 0.00 C ATOM 554 C GLN A 39 -2.375 -3.903 9.794 1.00 0.00 C ATOM 555 O GLN A 39 -2.279 -4.841 10.586 1.00 0.00 O ATOM 556 CB GLN A 39 -0.519 -2.497 8.881 1.00 0.00 C ATOM 557 CG GLN A 39 0.405 -2.608 10.084 1.00 0.00 C ATOM 558 CD GLN A 39 1.623 -1.713 9.969 1.00 0.00 C ATOM 559 OE1 GLN A 39 2.678 -2.139 9.498 1.00 0.00 O ATOM 560 NE2 GLN A 39 1.484 -0.464 10.398 1.00 0.00 N ATOM 0 H GLN A 39 -1.653 -2.987 6.714 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.732 -4.619 8.630 1.00 0.00 H new ATOM 0 HB2 GLN A 39 0.080 -2.310 7.990 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.172 -1.635 9.013 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.148 -2.349 10.987 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.729 -3.643 10.195 1.00 0.00 H new ATOM 0 HE21 GLN A 39 0.591 -0.153 10.781 1.00 0.00 H new ATOM 0 HE22 GLN A 39 2.270 0.184 10.344 1.00 0.00 H new ATOM 569 N ASP A 40 -3.330 -2.984 9.874 1.00 0.00 N ATOM 570 CA ASP A 40 -4.346 -3.025 10.920 1.00 0.00 C ATOM 571 C ASP A 40 -5.033 -4.386 10.956 1.00 0.00 C ATOM 572 O ASP A 40 -4.992 -5.088 11.968 1.00 0.00 O ATOM 573 CB ASP A 40 -5.382 -1.922 10.697 1.00 0.00 C ATOM 574 CG ASP A 40 -4.959 -0.599 11.304 1.00 0.00 C ATOM 575 OD1 ASP A 40 -3.867 -0.106 10.950 1.00 0.00 O ATOM 576 OD2 ASP A 40 -5.719 -0.056 12.132 1.00 0.00 O ATOM 0 H ASP A 40 -3.422 -2.201 9.227 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.853 -2.861 11.878 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.545 -1.792 9.627 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.334 -2.229 11.130 1.00 0.00 H new ATOM 581 N CYS A 41 -5.666 -4.754 9.847 1.00 0.00 N ATOM 582 CA CYS A 41 -6.364 -6.030 9.752 1.00 0.00 C ATOM 583 C CYS A 41 -5.498 -7.166 10.289 1.00 0.00 C ATOM 584 O CYS A 41 -5.838 -7.802 11.287 1.00 0.00 O ATOM 585 CB CYS A 41 -6.753 -6.315 8.300 1.00 0.00 C ATOM 586 SG CYS A 41 -8.187 -5.356 7.713 1.00 0.00 S ATOM 0 H CYS A 41 -5.710 -4.186 9.001 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.267 -5.967 10.359 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.899 -6.101 7.657 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.973 -7.378 8.196 1.00 0.00 H new ATOM 0 HG CYS A 41 -7.949 -4.907 6.516 1.00 0.00 H new ATOM 591 N PHE A 42 -4.376 -7.414 9.621 1.00 0.00 N ATOM 592 CA PHE A 42 -3.460 -8.473 10.031 1.00 0.00 C ATOM 593 C PHE A 42 -3.192 -8.408 11.532 1.00 0.00 C ATOM 594 O PHE A 42 -3.410 -9.381 12.254 1.00 0.00 O ATOM 595 CB PHE A 42 -2.143 -8.364 9.261 1.00 0.00 C ATOM 596 CG PHE A 42 -1.453 -9.683 9.063 1.00 0.00 C ATOM 597 CD1 PHE A 42 -2.114 -10.743 8.464 1.00 0.00 C ATOM 598 CD2 PHE A 42 -0.143 -9.863 9.477 1.00 0.00 C ATOM 599 CE1 PHE A 42 -1.481 -11.958 8.282 1.00 0.00 C ATOM 600 CE2 PHE A 42 0.495 -11.076 9.298 1.00 0.00 C ATOM 601 CZ PHE A 42 -0.175 -12.125 8.698 1.00 0.00 C ATOM 0 H PHE A 42 -4.079 -6.896 8.794 1.00 0.00 H new ATOM 0 HA PHE A 42 -3.927 -9.431 9.804 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -2.337 -7.915 8.287 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.474 -7.690 9.795 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -3.135 -10.618 8.136 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.386 -9.046 9.945 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.008 -12.777 7.814 1.00 0.00 H new ATOM 0 HE2 PHE A 42 1.516 -11.204 9.627 1.00 0.00 H new ATOM 0 HZ PHE A 42 0.322 -13.073 8.555 1.00 0.00 H new ATOM 611 N TRP A 43 -2.716 -7.257 11.993 1.00 0.00 N ATOM 612 CA TRP A 43 -2.417 -7.066 13.407 1.00 0.00 C ATOM 613 C TRP A 43 -3.546 -7.602 14.280 1.00 0.00 C ATOM 614 O TRP A 43 -3.302 -8.281 15.278 1.00 0.00 O ATOM 615 CB TRP A 43 -2.185 -5.583 13.704 1.00 0.00 C ATOM 616 CG TRP A 43 -0.773 -5.143 13.464 1.00 0.00 C ATOM 617 CD1 TRP A 43 0.008 -5.447 12.385 1.00 0.00 C ATOM 618 CD2 TRP A 43 0.026 -4.320 14.321 1.00 0.00 C ATOM 619 NE1 TRP A 43 1.244 -4.863 12.521 1.00 0.00 N ATOM 620 CE2 TRP A 43 1.281 -4.165 13.699 1.00 0.00 C ATOM 621 CE3 TRP A 43 -0.197 -3.698 15.552 1.00 0.00 C ATOM 622 CZ2 TRP A 43 2.306 -3.415 14.269 1.00 0.00 C ATOM 623 CZ3 TRP A 43 0.822 -2.954 16.116 1.00 0.00 C ATOM 624 CH2 TRP A 43 2.060 -2.817 15.475 1.00 0.00 C ATOM 0 H TRP A 43 -2.529 -6.442 11.408 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.509 -7.622 13.639 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.854 -4.987 13.084 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.449 -5.382 14.742 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.301 -6.056 11.549 1.00 0.00 H new ATOM 0 HE1 TRP A 43 2.011 -4.937 11.852 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -1.148 -3.797 16.054 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.261 -3.309 13.777 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.661 -2.470 17.068 1.00 0.00 H new ATOM 0 HH2 TRP A 43 2.836 -2.228 15.942 1.00 0.00 H new ATOM 635 N ARG A 44 -4.781 -7.293 13.899 1.00 0.00 N ATOM 636 CA ARG A 44 -5.947 -7.743 14.649 1.00 0.00 C ATOM 637 C ARG A 44 -6.180 -9.237 14.445 1.00 0.00 C ATOM 638 O ARG A 44 -6.564 -9.948 15.373 1.00 0.00 O ATOM 639 CB ARG A 44 -7.189 -6.959 14.220 1.00 0.00 C ATOM 640 CG ARG A 44 -7.096 -5.469 14.503 1.00 0.00 C ATOM 641 CD ARG A 44 -7.161 -5.179 15.994 1.00 0.00 C ATOM 642 NE ARG A 44 -8.535 -5.010 16.459 1.00 0.00 N ATOM 643 CZ ARG A 44 -9.179 -3.849 16.444 1.00 0.00 C ATOM 644 NH1 ARG A 44 -8.576 -2.759 15.989 1.00 0.00 N ATOM 645 NH2 ARG A 44 -10.429 -3.775 16.884 1.00 0.00 N ATOM 0 H ARG A 44 -5.000 -6.733 13.075 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.760 -7.563 15.708 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -7.352 -7.108 13.153 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -8.060 -7.364 14.735 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.164 -5.078 14.096 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -7.909 -4.950 13.995 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.690 -5.995 16.543 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -6.591 -4.276 16.213 1.00 0.00 H new ATOM 0 HE ARG A 44 -9.027 -5.829 16.815 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -7.616 -2.812 15.650 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -9.073 -1.868 15.978 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -10.897 -4.611 17.235 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -10.922 -2.882 16.872 1.00 0.00 H new ATOM 659 N GLY A 45 -5.946 -9.707 13.223 1.00 0.00 N ATOM 660 CA GLY A 45 -6.137 -11.113 12.920 1.00 0.00 C ATOM 661 C GLY A 45 -7.515 -11.404 12.360 1.00 0.00 C ATOM 662 O GLY A 45 -8.490 -11.494 13.107 1.00 0.00 O ATOM 0 H GLY A 45 -5.628 -9.139 12.438 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.382 -11.432 12.202 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.985 -11.700 13.825 1.00 0.00 H new ATOM 666 N HIS A 46 -7.598 -11.549 11.041 1.00 0.00 N ATOM 667 CA HIS A 46 -8.869 -11.830 10.381 1.00 0.00 C ATOM 668 C HIS A 46 -8.798 -13.139 9.601 1.00 0.00 C ATOM 669 O HIS A 46 -7.787 -13.442 8.969 1.00 0.00 O ATOM 670 CB HIS A 46 -9.245 -10.683 9.443 1.00 0.00 C ATOM 671 CG HIS A 46 -9.723 -9.457 10.157 1.00 0.00 C ATOM 672 ND1 HIS A 46 -10.510 -8.495 9.558 1.00 0.00 N ATOM 673 CD2 HIS A 46 -9.524 -9.038 11.429 1.00 0.00 C ATOM 674 CE1 HIS A 46 -10.772 -7.538 10.429 1.00 0.00 C ATOM 675 NE2 HIS A 46 -10.186 -7.844 11.573 1.00 0.00 N ATOM 0 H HIS A 46 -6.801 -11.477 10.408 1.00 0.00 H new ATOM 0 HA HIS A 46 -9.636 -11.927 11.149 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.379 -10.424 8.834 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -10.024 -11.023 8.761 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -10.838 -8.519 8.593 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -8.951 -9.548 12.189 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -11.364 -6.655 10.239 1.00 0.00 H new ATOM 683 N ALA A 47 -9.878 -13.912 9.652 1.00 0.00 N ATOM 684 CA ALA A 47 -9.938 -15.187 8.950 1.00 0.00 C ATOM 685 C ALA A 47 -11.342 -15.781 9.008 1.00 0.00 C ATOM 686 O ALA A 47 -12.264 -15.167 9.544 1.00 0.00 O ATOM 687 CB ALA A 47 -8.927 -16.161 9.536 1.00 0.00 C ATOM 0 H ALA A 47 -10.723 -13.677 10.172 1.00 0.00 H new ATOM 0 HA ALA A 47 -9.690 -15.009 7.904 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -8.983 -17.109 9.002 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.923 -15.747 9.437 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.149 -16.325 10.590 1.00 0.00 H new ATOM 693 N GLY A 48 -11.497 -16.979 8.453 1.00 0.00 N ATOM 694 CA GLY A 48 -12.791 -17.634 8.453 1.00 0.00 C ATOM 695 C GLY A 48 -12.754 -18.991 7.778 1.00 0.00 C ATOM 696 O GLY A 48 -11.712 -19.418 7.283 1.00 0.00 O ATOM 0 H GLY A 48 -10.749 -17.507 8.003 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.135 -17.752 9.481 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -13.516 -16.999 7.945 1.00 0.00 H new ATOM 700 N GLY A 49 -13.895 -19.674 7.760 1.00 0.00 N ATOM 701 CA GLY A 49 -13.967 -20.984 7.141 1.00 0.00 C ATOM 702 C GLY A 49 -13.140 -21.072 5.873 1.00 0.00 C ATOM 703 O GLY A 49 -12.652 -22.143 5.515 1.00 0.00 O ATOM 0 H GLY A 49 -14.771 -19.343 8.164 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -13.621 -21.737 7.850 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -15.007 -21.217 6.910 1.00 0.00 H new ATOM 707 N SER A 50 -12.985 -19.941 5.191 1.00 0.00 N ATOM 708 CA SER A 50 -12.216 -19.896 3.952 1.00 0.00 C ATOM 709 C SER A 50 -10.743 -19.623 4.236 1.00 0.00 C ATOM 710 O SER A 50 -9.894 -20.501 4.075 1.00 0.00 O ATOM 711 CB SER A 50 -12.775 -18.820 3.020 1.00 0.00 C ATOM 712 OG SER A 50 -14.161 -19.012 2.791 1.00 0.00 O ATOM 0 H SER A 50 -13.381 -19.045 5.475 1.00 0.00 H new ATOM 0 HA SER A 50 -12.300 -20.868 3.466 1.00 0.00 H new ATOM 0 HB2 SER A 50 -12.608 -17.835 3.456 1.00 0.00 H new ATOM 0 HB3 SER A 50 -12.240 -18.843 2.071 1.00 0.00 H new ATOM 0 HG SER A 50 -14.494 -18.310 2.194 1.00 0.00 H new ATOM 718 N HIS A 51 -10.445 -18.399 4.661 1.00 0.00 N ATOM 719 CA HIS A 51 -9.074 -18.009 4.969 1.00 0.00 C ATOM 720 C HIS A 51 -8.674 -18.485 6.363 1.00 0.00 C ATOM 721 O HIS A 51 -9.479 -18.457 7.293 1.00 0.00 O ATOM 722 CB HIS A 51 -8.919 -16.491 4.871 1.00 0.00 C ATOM 723 CG HIS A 51 -7.547 -16.005 5.227 1.00 0.00 C ATOM 724 ND1 HIS A 51 -6.494 -16.009 4.337 1.00 0.00 N ATOM 725 CD2 HIS A 51 -7.060 -15.496 6.382 1.00 0.00 C ATOM 726 CE1 HIS A 51 -5.417 -15.525 4.931 1.00 0.00 C ATOM 727 NE2 HIS A 51 -5.735 -15.206 6.173 1.00 0.00 N ATOM 0 H HIS A 51 -11.135 -17.660 4.800 1.00 0.00 H new ATOM 0 HA HIS A 51 -8.415 -18.481 4.240 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.155 -16.175 3.855 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -9.646 -16.016 5.530 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -6.539 -16.334 3.371 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -7.612 -15.346 7.298 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -4.443 -15.410 4.478 1.00 0.00 H new ATOM 735 N SER A 52 -7.425 -18.920 6.498 1.00 0.00 N ATOM 736 CA SER A 52 -6.920 -19.406 7.777 1.00 0.00 C ATOM 737 C SER A 52 -5.988 -18.382 8.417 1.00 0.00 C ATOM 738 O SER A 52 -5.044 -17.906 7.788 1.00 0.00 O ATOM 739 CB SER A 52 -6.183 -20.734 7.587 1.00 0.00 C ATOM 740 OG SER A 52 -5.650 -21.201 8.814 1.00 0.00 O ATOM 0 H SER A 52 -6.745 -18.946 5.738 1.00 0.00 H new ATOM 0 HA SER A 52 -7.771 -19.562 8.440 1.00 0.00 H new ATOM 0 HB2 SER A 52 -6.867 -21.478 7.177 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.379 -20.607 6.862 1.00 0.00 H new ATOM 0 HG SER A 52 -5.185 -22.051 8.666 1.00 0.00 H new ATOM 746 N ASN A 53 -6.262 -18.047 9.674 1.00 0.00 N ATOM 747 CA ASN A 53 -5.449 -17.078 10.401 1.00 0.00 C ATOM 748 C ASN A 53 -3.963 -17.372 10.223 1.00 0.00 C ATOM 749 O ASN A 53 -3.136 -16.461 10.225 1.00 0.00 O ATOM 750 CB ASN A 53 -5.809 -17.094 11.888 1.00 0.00 C ATOM 751 CG ASN A 53 -5.218 -18.287 12.614 1.00 0.00 C ATOM 752 OD1 ASN A 53 -5.561 -19.434 12.328 1.00 0.00 O ATOM 753 ND2 ASN A 53 -4.323 -18.021 13.559 1.00 0.00 N ATOM 0 H ASN A 53 -7.040 -18.432 10.210 1.00 0.00 H new ATOM 0 HA ASN A 53 -5.656 -16.088 9.994 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -5.453 -16.176 12.355 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -6.894 -17.107 11.996 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -3.890 -18.783 14.081 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -4.068 -17.055 13.763 1.00 0.00 H new ATOM 760 N GLN A 54 -3.633 -18.650 10.069 1.00 0.00 N ATOM 761 CA GLN A 54 -2.246 -19.064 9.889 1.00 0.00 C ATOM 762 C GLN A 54 -1.685 -18.532 8.575 1.00 0.00 C ATOM 763 O GLN A 54 -0.506 -18.189 8.485 1.00 0.00 O ATOM 764 CB GLN A 54 -2.139 -20.590 9.923 1.00 0.00 C ATOM 765 CG GLN A 54 -1.903 -21.153 11.315 1.00 0.00 C ATOM 766 CD GLN A 54 -3.195 -21.463 12.045 1.00 0.00 C ATOM 767 OE1 GLN A 54 -3.429 -20.975 13.151 1.00 0.00 O ATOM 768 NE2 GLN A 54 -4.043 -22.278 11.429 1.00 0.00 N ATOM 0 H GLN A 54 -4.306 -19.416 10.065 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.660 -18.647 10.708 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -3.055 -21.019 9.517 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.324 -20.903 9.271 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -1.306 -22.062 11.239 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -1.323 -20.438 11.899 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.809 -22.660 10.513 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -4.929 -22.522 11.872 1.00 0.00 H new ATOM 777 N HIS A 55 -2.537 -18.466 7.557 1.00 0.00 N ATOM 778 CA HIS A 55 -2.126 -17.974 6.246 1.00 0.00 C ATOM 779 C HIS A 55 -1.337 -16.675 6.376 1.00 0.00 C ATOM 780 O HIS A 55 -1.863 -15.663 6.838 1.00 0.00 O ATOM 781 CB HIS A 55 -3.348 -17.756 5.354 1.00 0.00 C ATOM 782 CG HIS A 55 -3.942 -19.027 4.830 1.00 0.00 C ATOM 783 ND1 HIS A 55 -4.868 -19.060 3.808 1.00 0.00 N ATOM 784 CD2 HIS A 55 -3.735 -20.315 5.190 1.00 0.00 C ATOM 785 CE1 HIS A 55 -5.207 -20.313 3.565 1.00 0.00 C ATOM 786 NE2 HIS A 55 -4.533 -21.095 4.389 1.00 0.00 N ATOM 0 H HIS A 55 -3.516 -18.747 7.614 1.00 0.00 H new ATOM 0 HA HIS A 55 -1.482 -18.725 5.789 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.108 -17.215 5.919 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.065 -17.123 4.513 1.00 0.00 H new ATOM 0 HD1 HIS A 55 -5.234 -18.244 3.317 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -3.067 -20.665 5.963 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -5.915 -20.642 2.819 1.00 0.00 H new ATOM 794 N GLN A 56 -0.073 -16.712 5.966 1.00 0.00 N ATOM 795 CA GLN A 56 0.787 -15.537 6.038 1.00 0.00 C ATOM 796 C GLN A 56 0.591 -14.643 4.819 1.00 0.00 C ATOM 797 O GLN A 56 0.520 -15.125 3.689 1.00 0.00 O ATOM 798 CB GLN A 56 2.254 -15.959 6.145 1.00 0.00 C ATOM 799 CG GLN A 56 3.133 -14.932 6.841 1.00 0.00 C ATOM 800 CD GLN A 56 4.590 -15.347 6.886 1.00 0.00 C ATOM 801 OE1 GLN A 56 4.916 -16.527 6.754 1.00 0.00 O ATOM 802 NE2 GLN A 56 5.477 -14.377 7.075 1.00 0.00 N ATOM 0 H GLN A 56 0.378 -17.542 5.581 1.00 0.00 H new ATOM 0 HA GLN A 56 0.513 -14.971 6.928 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.313 -16.903 6.687 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.645 -16.141 5.144 1.00 0.00 H new ATOM 0 HG2 GLN A 56 3.047 -13.976 6.325 1.00 0.00 H new ATOM 0 HG3 GLN A 56 2.771 -14.779 7.858 1.00 0.00 H new ATOM 0 HE21 GLN A 56 5.163 -13.412 7.180 1.00 0.00 H new ATOM 0 HE22 GLN A 56 6.472 -14.597 7.116 1.00 0.00 H new ATOM 811 N MET A 57 0.504 -13.338 5.056 1.00 0.00 N ATOM 812 CA MET A 57 0.317 -12.376 3.976 1.00 0.00 C ATOM 813 C MET A 57 1.619 -11.642 3.670 1.00 0.00 C ATOM 814 O MET A 57 2.347 -11.242 4.579 1.00 0.00 O ATOM 815 CB MET A 57 -0.775 -11.370 4.344 1.00 0.00 C ATOM 816 CG MET A 57 -2.039 -12.016 4.888 1.00 0.00 C ATOM 817 SD MET A 57 -3.412 -10.855 5.020 1.00 0.00 S ATOM 818 CE MET A 57 -4.214 -11.099 3.437 1.00 0.00 C ATOM 0 H MET A 57 0.560 -12.923 5.986 1.00 0.00 H new ATOM 0 HA MET A 57 0.011 -12.923 3.084 1.00 0.00 H new ATOM 0 HB2 MET A 57 -0.383 -10.676 5.087 1.00 0.00 H new ATOM 0 HB3 MET A 57 -1.028 -10.782 3.462 1.00 0.00 H new ATOM 0 HG2 MET A 57 -2.328 -12.842 4.239 1.00 0.00 H new ATOM 0 HG3 MET A 57 -1.832 -12.440 5.870 1.00 0.00 H new ATOM 0 HE1 MET A 57 -5.151 -10.543 3.415 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.562 -10.743 2.640 1.00 0.00 H new ATOM 0 HE3 MET A 57 -4.418 -12.160 3.292 1.00 0.00 H new ATOM 828 N LYS A 58 1.907 -11.468 2.385 1.00 0.00 N ATOM 829 CA LYS A 58 3.120 -10.781 1.958 1.00 0.00 C ATOM 830 C LYS A 58 2.795 -9.401 1.396 1.00 0.00 C ATOM 831 O LYS A 58 1.668 -9.143 0.974 1.00 0.00 O ATOM 832 CB LYS A 58 3.857 -11.612 0.905 1.00 0.00 C ATOM 833 CG LYS A 58 4.789 -12.655 1.496 1.00 0.00 C ATOM 834 CD LYS A 58 5.315 -13.602 0.430 1.00 0.00 C ATOM 835 CE LYS A 58 6.481 -12.992 -0.332 1.00 0.00 C ATOM 836 NZ LYS A 58 6.022 -12.024 -1.366 1.00 0.00 N ATOM 0 H LYS A 58 1.316 -11.794 1.620 1.00 0.00 H new ATOM 0 HA LYS A 58 3.763 -10.656 2.829 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.125 -12.110 0.270 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.433 -10.944 0.265 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.626 -12.159 1.988 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.261 -13.224 2.261 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.632 -14.535 0.895 1.00 0.00 H new ATOM 0 HD3 LYS A 58 4.513 -13.849 -0.266 1.00 0.00 H new ATOM 0 HE2 LYS A 58 7.148 -12.487 0.367 1.00 0.00 H new ATOM 0 HE3 LYS A 58 7.059 -13.785 -0.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.574 -12.159 -2.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.014 -12.182 -1.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.157 -11.054 -1.018 1.00 0.00 H new ATOM 850 N GLU A 59 3.790 -8.519 1.392 1.00 0.00 N ATOM 851 CA GLU A 59 3.608 -7.166 0.880 1.00 0.00 C ATOM 852 C GLU A 59 3.418 -7.177 -0.634 1.00 0.00 C ATOM 853 O GLU A 59 4.240 -7.725 -1.369 1.00 0.00 O ATOM 854 CB GLU A 59 4.809 -6.292 1.248 1.00 0.00 C ATOM 855 CG GLU A 59 4.568 -4.807 1.038 1.00 0.00 C ATOM 856 CD GLU A 59 4.939 -4.347 -0.359 1.00 0.00 C ATOM 857 OE1 GLU A 59 6.080 -4.618 -0.789 1.00 0.00 O ATOM 858 OE2 GLU A 59 4.089 -3.717 -1.022 1.00 0.00 O ATOM 0 H GLU A 59 4.729 -8.717 1.737 1.00 0.00 H new ATOM 0 HA GLU A 59 2.711 -6.750 1.338 1.00 0.00 H new ATOM 0 HB2 GLU A 59 5.067 -6.465 2.293 1.00 0.00 H new ATOM 0 HB3 GLU A 59 5.668 -6.600 0.652 1.00 0.00 H new ATOM 0 HG2 GLU A 59 3.517 -4.584 1.223 1.00 0.00 H new ATOM 0 HG3 GLU A 59 5.147 -4.242 1.768 1.00 0.00 H new