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 29 CYS SG : rot -152:sc= -1.24! USER MOD Set 1.2: A 32 CYS SG : rot 48:sc= 0.335! USER MOD Set 1.3: A 51 HIS :FLIP no HD1:sc= -3.44 F(o=-8.2!,f=-4.8) USER MOD Set 1.4: A 55 HIS :FLIP no HD1:sc= -0.44 X(o=-5,f=-4.8) USER MOD Set 2.1: A 27 TYR OH : rot -15:sc= -1.78 USER MOD Set 2.2: A 39 GLN : amide:sc= 0 X(o=-1.8,f=-1.9) USER MOD Set 3.1: A 14 CYS SG : rot 139:sc= 0.552 USER MOD Set 3.2: A 17 CYS SG : rot -137:sc= -1.08 USER MOD Set 3.3: A 38 CYS SG : rot -47:sc= 1.31 USER MOD Set 3.4: A 41 CYS SG : rot 142:sc= 0.102 USER MOD Set 3.5: A 46 HIS :FLIP no HD1:sc= 0.265 F(o=-1.6,f=1.1) 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 30 GLN : amide:sc= -2.5! C(o=-2.5!,f=-2.5!) USER MOD Single : A 31 GLN : amide:sc= -0.353 K(o=-0.35,f=-2) USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=-0.055) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 TYR OH : rot 30:sc= 0 USER MOD Single : A 36 GLN : amide:sc=-0.000641 X(o=-0.00064,f=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0.0159 USER MOD Single : A 53 ASN : amide:sc= -0.462 X(o=-0.46,f=0.00079) USER MOD Single : A 54 GLN : amide:sc= -0.121 X(o=-0.12,f=0) USER MOD Single : A 56 GLN : amide:sc= -0.209 X(o=-0.21,f=-0.21) USER MOD Single : A 57 MET CE :methyl -169:sc= -0.76 (180deg=-1) USER MOD Single : A 58 LYS NZ :NH3+ 136:sc= -0.122 (180deg=-0.955) USER MOD ----------------------------------------------------------------- ATOM 164 N CYS A 14 -9.526 -1.249 1.895 1.00 0.00 N ATOM 165 CA CYS A 14 -9.242 -2.595 2.376 1.00 0.00 C ATOM 166 C CYS A 14 -10.406 -3.536 2.079 1.00 0.00 C ATOM 167 O CYS A 14 -11.450 -3.111 1.584 1.00 0.00 O ATOM 168 CB CYS A 14 -8.961 -2.573 3.880 1.00 0.00 C ATOM 169 SG CYS A 14 -7.922 -3.952 4.462 1.00 0.00 S ATOM 0 HA CYS A 14 -8.359 -2.962 1.853 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.473 -1.632 4.134 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.910 -2.595 4.416 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.062 -3.510 5.331 1.00 0.00 H new ATOM 174 N SER A 15 -10.219 -4.816 2.384 1.00 0.00 N ATOM 175 CA SER A 15 -11.251 -5.818 2.146 1.00 0.00 C ATOM 176 C SER A 15 -12.257 -5.843 3.293 1.00 0.00 C ATOM 177 O SER A 15 -13.449 -6.071 3.083 1.00 0.00 O ATOM 178 CB SER A 15 -10.620 -7.201 1.976 1.00 0.00 C ATOM 179 OG SER A 15 -11.614 -8.203 1.853 1.00 0.00 O ATOM 0 H SER A 15 -9.362 -5.184 2.797 1.00 0.00 H new ATOM 0 HA SER A 15 -11.777 -5.552 1.229 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.982 -7.207 1.092 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.982 -7.421 2.832 1.00 0.00 H new ATOM 0 HG SER A 15 -11.185 -9.077 1.744 1.00 0.00 H new ATOM 185 N TYR A 16 -11.768 -5.608 4.506 1.00 0.00 N ATOM 186 CA TYR A 16 -12.623 -5.606 5.687 1.00 0.00 C ATOM 187 C TYR A 16 -12.790 -4.193 6.236 1.00 0.00 C ATOM 188 O TYR A 16 -13.889 -3.636 6.227 1.00 0.00 O ATOM 189 CB TYR A 16 -12.038 -6.519 6.767 1.00 0.00 C ATOM 190 CG TYR A 16 -12.911 -6.640 7.995 1.00 0.00 C ATOM 191 CD1 TYR A 16 -13.071 -5.569 8.866 1.00 0.00 C ATOM 192 CD2 TYR A 16 -13.577 -7.825 8.284 1.00 0.00 C ATOM 193 CE1 TYR A 16 -13.867 -5.676 9.990 1.00 0.00 C ATOM 194 CE2 TYR A 16 -14.376 -7.940 9.405 1.00 0.00 C ATOM 195 CZ TYR A 16 -14.518 -6.863 10.255 1.00 0.00 C ATOM 196 OH TYR A 16 -15.313 -6.972 11.373 1.00 0.00 O ATOM 0 H TYR A 16 -10.784 -5.417 4.697 1.00 0.00 H new ATOM 0 HA TYR A 16 -13.604 -5.981 5.395 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.879 -7.511 6.345 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -11.060 -6.138 7.063 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -12.565 -4.637 8.661 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -13.468 -8.670 7.621 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -13.979 -4.835 10.658 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -14.887 -8.868 9.615 1.00 0.00 H new ATOM 0 HH TYR A 16 -15.700 -7.872 11.413 1.00 0.00 H new ATOM 206 N CYS A 17 -11.692 -3.617 6.714 1.00 0.00 N ATOM 207 CA CYS A 17 -11.714 -2.268 7.267 1.00 0.00 C ATOM 208 C CYS A 17 -11.979 -1.236 6.175 1.00 0.00 C ATOM 209 O CYS A 17 -12.073 -0.039 6.447 1.00 0.00 O ATOM 210 CB CYS A 17 -10.388 -1.959 7.965 1.00 0.00 C ATOM 211 SG CYS A 17 -9.060 -1.430 6.837 1.00 0.00 S ATOM 0 H CYS A 17 -10.775 -4.064 6.729 1.00 0.00 H new ATOM 0 HA CYS A 17 -12.522 -2.215 7.996 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -10.553 -1.177 8.706 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.059 -2.846 8.506 1.00 0.00 H new ATOM 0 HG CYS A 17 -7.947 -2.011 7.174 1.00 0.00 H new ATOM 331 N ARG A 26 -0.989 -3.248 0.613 1.00 0.00 N ATOM 332 CA ARG A 26 -1.859 -4.403 0.426 1.00 0.00 C ATOM 333 C ARG A 26 -1.161 -5.686 0.868 1.00 0.00 C ATOM 334 O ARG A 26 -0.038 -5.970 0.450 1.00 0.00 O ATOM 335 CB ARG A 26 -2.281 -4.519 -1.040 1.00 0.00 C ATOM 336 CG ARG A 26 -1.140 -4.305 -2.021 1.00 0.00 C ATOM 337 CD ARG A 26 -1.649 -4.171 -3.448 1.00 0.00 C ATOM 338 NE ARG A 26 -0.622 -3.659 -4.350 1.00 0.00 N ATOM 339 CZ ARG A 26 -0.680 -3.776 -5.672 1.00 0.00 C ATOM 340 NH1 ARG A 26 -1.711 -4.384 -6.242 1.00 0.00 N ATOM 341 NH2 ARG A 26 0.294 -3.284 -6.426 1.00 0.00 N ATOM 0 HA ARG A 26 -2.747 -4.261 1.042 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -2.713 -5.506 -1.208 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.065 -3.789 -1.243 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.586 -3.408 -1.746 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.444 -5.141 -1.959 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.992 -5.143 -3.803 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -2.511 -3.504 -3.464 1.00 0.00 H new ATOM 0 HE ARG A 26 0.184 -3.185 -3.943 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -2.462 -4.763 -5.665 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -1.753 -4.473 -7.257 1.00 0.00 H new ATOM 0 HH21 ARG A 26 1.089 -2.815 -5.991 1.00 0.00 H new ATOM 0 HH22 ARG A 26 0.248 -3.374 -7.441 1.00 0.00 H new ATOM 355 N TYR A 27 -1.833 -6.458 1.715 1.00 0.00 N ATOM 356 CA TYR A 27 -1.277 -7.709 2.216 1.00 0.00 C ATOM 357 C TYR A 27 -2.066 -8.905 1.692 1.00 0.00 C ATOM 358 O TYR A 27 -3.109 -9.263 2.239 1.00 0.00 O ATOM 359 CB TYR A 27 -1.277 -7.715 3.746 1.00 0.00 C ATOM 360 CG TYR A 27 -0.380 -6.662 4.356 1.00 0.00 C ATOM 361 CD1 TYR A 27 -0.549 -5.316 4.052 1.00 0.00 C ATOM 362 CD2 TYR A 27 0.636 -7.012 5.236 1.00 0.00 C ATOM 363 CE1 TYR A 27 0.269 -4.351 4.607 1.00 0.00 C ATOM 364 CE2 TYR A 27 1.458 -6.053 5.796 1.00 0.00 C ATOM 365 CZ TYR A 27 1.271 -4.724 5.478 1.00 0.00 C ATOM 366 OH TYR A 27 2.087 -3.765 6.034 1.00 0.00 O ATOM 0 H TYR A 27 -2.764 -6.239 2.069 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.250 -7.789 1.859 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.296 -7.562 4.101 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.961 -8.697 4.097 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.333 -5.020 3.371 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.786 -8.052 5.487 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.125 -3.310 4.360 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.243 -6.342 6.479 1.00 0.00 H new ATOM 0 HH TYR A 27 1.989 -2.925 5.539 1.00 0.00 H new ATOM 376 N ARG A 28 -1.559 -9.518 0.627 1.00 0.00 N ATOM 377 CA ARG A 28 -2.215 -10.674 0.027 1.00 0.00 C ATOM 378 C ARG A 28 -1.811 -11.960 0.741 1.00 0.00 C ATOM 379 O ARG A 28 -0.628 -12.291 0.825 1.00 0.00 O ATOM 380 CB ARG A 28 -1.865 -10.771 -1.459 1.00 0.00 C ATOM 381 CG ARG A 28 -2.674 -11.817 -2.208 1.00 0.00 C ATOM 382 CD ARG A 28 -1.944 -12.301 -3.451 1.00 0.00 C ATOM 383 NE ARG A 28 -0.898 -13.268 -3.130 1.00 0.00 N ATOM 384 CZ ARG A 28 -1.115 -14.574 -3.014 1.00 0.00 C ATOM 385 NH1 ARG A 28 -2.333 -15.065 -3.193 1.00 0.00 N ATOM 386 NH2 ARG A 28 -0.111 -15.390 -2.720 1.00 0.00 N ATOM 0 H ARG A 28 -0.697 -9.234 0.162 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.292 -10.544 0.132 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.024 -9.799 -1.925 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.805 -11.003 -1.560 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.875 -12.663 -1.550 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.639 -11.398 -2.492 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.659 -12.755 -4.137 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.503 -11.448 -3.968 1.00 0.00 H new ATOM 0 HE ARG A 28 0.051 -12.922 -2.987 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.106 -14.440 -3.420 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.497 -16.068 -3.103 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.828 -15.015 -2.583 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.278 -16.392 -2.631 1.00 0.00 H new ATOM 400 N CYS A 29 -2.802 -12.682 1.255 1.00 0.00 N ATOM 401 CA CYS A 29 -2.551 -13.931 1.962 1.00 0.00 C ATOM 402 C CYS A 29 -1.649 -14.850 1.142 1.00 0.00 C ATOM 403 O CYS A 29 -1.493 -14.666 -0.064 1.00 0.00 O ATOM 404 CB CYS A 29 -3.871 -14.639 2.274 1.00 0.00 C ATOM 405 SG CYS A 29 -3.675 -16.350 2.870 1.00 0.00 S ATOM 0 H CYS A 29 -3.787 -12.422 1.195 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.044 -13.694 2.897 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.411 -14.063 3.026 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.488 -14.647 1.375 1.00 0.00 H new ATOM 0 HG CYS A 29 -4.729 -17.043 2.555 1.00 0.00 H new ATOM 410 N GLN A 30 -1.059 -15.838 1.807 1.00 0.00 N ATOM 411 CA GLN A 30 -0.173 -16.785 1.139 1.00 0.00 C ATOM 412 C GLN A 30 -0.963 -17.722 0.232 1.00 0.00 C ATOM 413 O GLN A 30 -0.936 -17.586 -0.991 1.00 0.00 O ATOM 414 CB GLN A 30 0.612 -17.596 2.171 1.00 0.00 C ATOM 415 CG GLN A 30 1.571 -16.758 3.001 1.00 0.00 C ATOM 416 CD GLN A 30 2.792 -17.539 3.447 1.00 0.00 C ATOM 417 OE1 GLN A 30 2.683 -18.679 3.899 1.00 0.00 O ATOM 418 NE2 GLN A 30 3.964 -16.928 3.322 1.00 0.00 N ATOM 0 H GLN A 30 -1.178 -16.004 2.806 1.00 0.00 H new ATOM 0 HA GLN A 30 0.527 -16.219 0.524 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.090 -18.097 2.838 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.175 -18.375 1.657 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.890 -15.894 2.418 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.048 -16.376 3.878 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.008 -15.982 2.942 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.820 -17.404 3.606 1.00 0.00 H new ATOM 427 N GLN A 31 -1.664 -18.674 0.839 1.00 0.00 N ATOM 428 CA GLN A 31 -2.460 -19.635 0.085 1.00 0.00 C ATOM 429 C GLN A 31 -3.951 -19.362 0.258 1.00 0.00 C ATOM 430 O GLN A 31 -4.530 -19.658 1.303 1.00 0.00 O ATOM 431 CB GLN A 31 -2.136 -21.061 0.533 1.00 0.00 C ATOM 432 CG GLN A 31 -2.569 -22.125 -0.463 1.00 0.00 C ATOM 433 CD GLN A 31 -1.829 -22.025 -1.782 1.00 0.00 C ATOM 434 OE1 GLN A 31 -0.861 -21.275 -1.909 1.00 0.00 O ATOM 435 NE2 GLN A 31 -2.281 -22.783 -2.774 1.00 0.00 N ATOM 0 H GLN A 31 -1.697 -18.800 1.851 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.209 -19.527 -0.970 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.062 -21.146 0.699 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.622 -21.252 1.490 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -2.402 -23.112 -0.031 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -3.640 -22.034 -0.644 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -3.087 -23.391 -2.625 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -1.823 -22.758 -3.685 1.00 0.00 H new ATOM 444 N CYS A 32 -4.567 -18.794 -0.774 1.00 0.00 N ATOM 445 CA CYS A 32 -5.990 -18.480 -0.737 1.00 0.00 C ATOM 446 C CYS A 32 -6.469 -17.969 -2.093 1.00 0.00 C ATOM 447 O CYS A 32 -5.666 -17.696 -2.985 1.00 0.00 O ATOM 448 CB CYS A 32 -6.275 -17.435 0.344 1.00 0.00 C ATOM 449 SG CYS A 32 -6.713 -18.142 1.964 1.00 0.00 S ATOM 0 H CYS A 32 -4.102 -18.542 -1.646 1.00 0.00 H new ATOM 0 HA CYS A 32 -6.533 -19.395 -0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.396 -16.801 0.462 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.089 -16.793 0.008 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.856 -19.067 2.280 1.00 0.00 H new ATOM 454 N HIS A 33 -7.784 -17.842 -2.240 1.00 0.00 N ATOM 455 CA HIS A 33 -8.372 -17.363 -3.486 1.00 0.00 C ATOM 456 C HIS A 33 -8.256 -15.845 -3.593 1.00 0.00 C ATOM 457 O HIS A 33 -7.431 -15.328 -4.345 1.00 0.00 O ATOM 458 CB HIS A 33 -9.839 -17.782 -3.577 1.00 0.00 C ATOM 459 CG HIS A 33 -10.032 -19.191 -4.048 1.00 0.00 C ATOM 460 ND1 HIS A 33 -9.660 -19.622 -5.304 1.00 0.00 N ATOM 461 CD2 HIS A 33 -10.559 -20.269 -3.423 1.00 0.00 C ATOM 462 CE1 HIS A 33 -9.952 -20.904 -5.432 1.00 0.00 C ATOM 463 NE2 HIS A 33 -10.498 -21.321 -4.304 1.00 0.00 N ATOM 0 H HIS A 33 -8.463 -18.064 -1.512 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.823 -17.811 -4.314 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -10.302 -17.669 -2.597 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -10.360 -17.106 -4.255 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -10.954 -20.297 -2.418 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -9.775 -21.508 -6.309 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -10.822 -22.270 -4.117 1.00 0.00 H new ATOM 471 N ASN A 34 -9.090 -15.138 -2.837 1.00 0.00 N ATOM 472 CA ASN A 34 -9.082 -13.680 -2.848 1.00 0.00 C ATOM 473 C ASN A 34 -9.146 -13.125 -1.429 1.00 0.00 C ATOM 474 O ASN A 34 -10.223 -12.817 -0.919 1.00 0.00 O ATOM 475 CB ASN A 34 -10.259 -13.149 -3.669 1.00 0.00 C ATOM 476 CG ASN A 34 -10.054 -13.335 -5.160 1.00 0.00 C ATOM 477 OD1 ASN A 34 -10.667 -14.205 -5.779 1.00 0.00 O ATOM 478 ND2 ASN A 34 -9.188 -12.514 -5.745 1.00 0.00 N ATOM 0 H ASN A 34 -9.780 -15.551 -2.209 1.00 0.00 H new ATOM 0 HA ASN A 34 -8.150 -13.350 -3.306 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -11.172 -13.661 -3.364 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -10.400 -12.090 -3.454 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.009 -12.591 -6.746 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -8.702 -11.807 -5.193 1.00 0.00 H new ATOM 485 N TYR A 35 -7.985 -12.999 -0.796 1.00 0.00 N ATOM 486 CA TYR A 35 -7.908 -12.482 0.566 1.00 0.00 C ATOM 487 C TYR A 35 -6.807 -11.434 0.689 1.00 0.00 C ATOM 488 O TYR A 35 -5.625 -11.767 0.767 1.00 0.00 O ATOM 489 CB TYR A 35 -7.655 -13.623 1.553 1.00 0.00 C ATOM 490 CG TYR A 35 -8.270 -13.393 2.915 1.00 0.00 C ATOM 491 CD1 TYR A 35 -9.637 -13.542 3.115 1.00 0.00 C ATOM 492 CD2 TYR A 35 -7.484 -13.028 4.001 1.00 0.00 C ATOM 493 CE1 TYR A 35 -10.203 -13.332 4.358 1.00 0.00 C ATOM 494 CE2 TYR A 35 -8.042 -12.818 5.247 1.00 0.00 C ATOM 495 CZ TYR A 35 -9.402 -12.970 5.420 1.00 0.00 C ATOM 496 OH TYR A 35 -9.962 -12.762 6.660 1.00 0.00 O ATOM 0 H TYR A 35 -7.084 -13.248 -1.204 1.00 0.00 H new ATOM 0 HA TYR A 35 -8.861 -12.010 0.803 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -8.053 -14.548 1.136 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.580 -13.761 1.668 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -10.267 -13.827 2.285 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -6.419 -12.906 3.869 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -11.267 -13.451 4.497 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -7.417 -12.536 6.081 1.00 0.00 H new ATOM 0 HH TYR A 35 -10.754 -13.330 6.761 1.00 0.00 H new ATOM 506 N GLN A 36 -7.206 -10.166 0.708 1.00 0.00 N ATOM 507 CA GLN A 36 -6.253 -9.068 0.822 1.00 0.00 C ATOM 508 C GLN A 36 -6.634 -8.134 1.966 1.00 0.00 C ATOM 509 O GLN A 36 -7.747 -7.606 2.006 1.00 0.00 O ATOM 510 CB GLN A 36 -6.186 -8.285 -0.490 1.00 0.00 C ATOM 511 CG GLN A 36 -5.278 -8.920 -1.531 1.00 0.00 C ATOM 512 CD GLN A 36 -5.338 -8.210 -2.869 1.00 0.00 C ATOM 513 OE1 GLN A 36 -5.636 -8.820 -3.896 1.00 0.00 O ATOM 514 NE2 GLN A 36 -5.054 -6.913 -2.864 1.00 0.00 N ATOM 0 H GLN A 36 -8.181 -9.874 0.646 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.272 -9.492 1.034 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.191 -8.196 -0.902 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -5.836 -7.274 -0.283 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.251 -8.912 -1.165 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.560 -9.964 -1.665 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -4.812 -6.447 -1.989 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -5.078 -6.382 -3.735 1.00 0.00 H new ATOM 523 N LEU A 37 -5.705 -7.934 2.894 1.00 0.00 N ATOM 524 CA LEU A 37 -5.944 -7.063 4.040 1.00 0.00 C ATOM 525 C LEU A 37 -4.797 -6.073 4.219 1.00 0.00 C ATOM 526 O LEU A 37 -3.815 -6.103 3.478 1.00 0.00 O ATOM 527 CB LEU A 37 -6.116 -7.896 5.311 1.00 0.00 C ATOM 528 CG LEU A 37 -7.319 -8.840 5.337 1.00 0.00 C ATOM 529 CD1 LEU A 37 -7.233 -9.781 6.528 1.00 0.00 C ATOM 530 CD2 LEU A 37 -8.618 -8.048 5.374 1.00 0.00 C ATOM 0 H LEU A 37 -4.780 -8.363 2.876 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.859 -6.501 3.854 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -5.212 -8.487 5.459 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -6.195 -7.216 6.159 1.00 0.00 H new ATOM 0 HG LEU A 37 -7.307 -9.438 4.426 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.097 -10.445 6.530 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -6.320 -10.373 6.459 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -7.219 -9.200 7.450 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -9.463 -8.736 5.392 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -8.639 -7.424 6.268 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.684 -7.416 4.489 1.00 0.00 H new ATOM 542 N CYS A 38 -4.929 -5.196 5.209 1.00 0.00 N ATOM 543 CA CYS A 38 -3.904 -4.197 5.488 1.00 0.00 C ATOM 544 C CYS A 38 -3.168 -4.521 6.785 1.00 0.00 C ATOM 545 O CYS A 38 -3.739 -5.108 7.703 1.00 0.00 O ATOM 546 CB CYS A 38 -4.531 -2.805 5.578 1.00 0.00 C ATOM 547 SG CYS A 38 -5.597 -2.562 7.035 1.00 0.00 S ATOM 0 H CYS A 38 -5.736 -5.157 5.832 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.184 -4.212 4.669 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.735 -2.060 5.595 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.118 -2.624 4.678 1.00 0.00 H new ATOM 0 HG CYS A 38 -6.404 -3.574 7.156 1.00 0.00 H new ATOM 552 N GLN A 39 -1.898 -4.132 6.851 1.00 0.00 N ATOM 553 CA GLN A 39 -1.085 -4.382 8.035 1.00 0.00 C ATOM 554 C GLN A 39 -1.939 -4.359 9.297 1.00 0.00 C ATOM 555 O GLN A 39 -1.925 -5.305 10.086 1.00 0.00 O ATOM 556 CB GLN A 39 0.031 -3.340 8.141 1.00 0.00 C ATOM 557 CG GLN A 39 1.290 -3.863 8.813 1.00 0.00 C ATOM 558 CD GLN A 39 2.247 -2.754 9.204 1.00 0.00 C ATOM 559 OE1 GLN A 39 1.862 -1.792 9.868 1.00 0.00 O ATOM 560 NE2 GLN A 39 3.503 -2.884 8.792 1.00 0.00 N ATOM 0 H GLN A 39 -1.411 -3.643 6.100 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.641 -5.373 7.938 1.00 0.00 H new ATOM 0 HB2 GLN A 39 0.283 -2.987 7.141 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -0.338 -2.480 8.699 1.00 0.00 H new ATOM 0 HG2 GLN A 39 1.014 -4.430 9.702 1.00 0.00 H new ATOM 0 HG3 GLN A 39 1.797 -4.554 8.139 1.00 0.00 H new ATOM 0 HE21 GLN A 39 3.778 -3.699 8.243 1.00 0.00 H new ATOM 0 HE22 GLN A 39 4.193 -2.169 9.024 1.00 0.00 H new ATOM 569 N ASP A 40 -2.683 -3.274 9.483 1.00 0.00 N ATOM 570 CA ASP A 40 -3.545 -3.129 10.651 1.00 0.00 C ATOM 571 C ASP A 40 -4.452 -4.345 10.811 1.00 0.00 C ATOM 572 O ASP A 40 -4.436 -5.012 11.846 1.00 0.00 O ATOM 573 CB ASP A 40 -4.390 -1.859 10.532 1.00 0.00 C ATOM 574 CG ASP A 40 -3.549 -0.628 10.254 1.00 0.00 C ATOM 575 OD1 ASP A 40 -2.468 -0.498 10.865 1.00 0.00 O ATOM 576 OD2 ASP A 40 -3.973 0.205 9.426 1.00 0.00 O ATOM 0 H ASP A 40 -2.707 -2.482 8.840 1.00 0.00 H new ATOM 0 HA ASP A 40 -2.910 -3.053 11.534 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.120 -1.985 9.732 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.951 -1.711 11.455 1.00 0.00 H new ATOM 581 N CYS A 41 -5.243 -4.626 9.781 1.00 0.00 N ATOM 582 CA CYS A 41 -6.158 -5.761 9.808 1.00 0.00 C ATOM 583 C CYS A 41 -5.435 -7.033 10.240 1.00 0.00 C ATOM 584 O CYS A 41 -5.881 -7.736 11.147 1.00 0.00 O ATOM 585 CB CYS A 41 -6.792 -5.964 8.430 1.00 0.00 C ATOM 586 SG CYS A 41 -8.292 -4.969 8.147 1.00 0.00 S ATOM 0 H CYS A 41 -5.269 -4.084 8.918 1.00 0.00 H new ATOM 0 HA CYS A 41 -6.942 -5.546 10.534 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.056 -5.719 7.664 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.040 -7.018 8.308 1.00 0.00 H new ATOM 0 HG CYS A 41 -8.306 -4.545 6.918 1.00 0.00 H new ATOM 591 N PHE A 42 -4.317 -7.323 9.584 1.00 0.00 N ATOM 592 CA PHE A 42 -3.532 -8.511 9.899 1.00 0.00 C ATOM 593 C PHE A 42 -3.202 -8.566 11.388 1.00 0.00 C ATOM 594 O PHE A 42 -3.515 -9.544 12.068 1.00 0.00 O ATOM 595 CB PHE A 42 -2.240 -8.528 9.078 1.00 0.00 C ATOM 596 CG PHE A 42 -1.592 -9.881 9.008 1.00 0.00 C ATOM 597 CD1 PHE A 42 -2.346 -11.012 8.742 1.00 0.00 C ATOM 598 CD2 PHE A 42 -0.228 -10.021 9.208 1.00 0.00 C ATOM 599 CE1 PHE A 42 -1.752 -12.258 8.678 1.00 0.00 C ATOM 600 CE2 PHE A 42 0.372 -11.264 9.145 1.00 0.00 C ATOM 601 CZ PHE A 42 -0.391 -12.384 8.878 1.00 0.00 C ATOM 0 H PHE A 42 -3.934 -6.752 8.831 1.00 0.00 H new ATOM 0 HA PHE A 42 -4.128 -9.387 9.644 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -2.457 -8.185 8.066 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.535 -7.818 9.510 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -3.410 -10.919 8.583 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.373 -9.148 9.416 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.351 -13.133 8.472 1.00 0.00 H new ATOM 0 HE2 PHE A 42 1.436 -11.360 9.304 1.00 0.00 H new ATOM 0 HZ PHE A 42 0.076 -13.357 8.826 1.00 0.00 H new ATOM 611 N TRP A 43 -2.569 -7.510 11.886 1.00 0.00 N ATOM 612 CA TRP A 43 -2.197 -7.438 13.295 1.00 0.00 C ATOM 613 C TRP A 43 -3.391 -7.747 14.191 1.00 0.00 C ATOM 614 O TRP A 43 -3.275 -8.501 15.157 1.00 0.00 O ATOM 615 CB TRP A 43 -1.640 -6.052 13.625 1.00 0.00 C ATOM 616 CG TRP A 43 -0.219 -5.862 13.187 1.00 0.00 C ATOM 617 CD1 TRP A 43 0.285 -6.064 11.934 1.00 0.00 C ATOM 618 CD2 TRP A 43 0.879 -5.434 14.000 1.00 0.00 C ATOM 619 NE1 TRP A 43 1.631 -5.788 11.920 1.00 0.00 N ATOM 620 CE2 TRP A 43 2.019 -5.399 13.174 1.00 0.00 C ATOM 621 CE3 TRP A 43 1.009 -5.076 15.344 1.00 0.00 C ATOM 622 CZ2 TRP A 43 3.271 -5.020 13.651 1.00 0.00 C ATOM 623 CZ3 TRP A 43 2.252 -4.701 15.816 1.00 0.00 C ATOM 624 CH2 TRP A 43 3.370 -4.675 14.971 1.00 0.00 C ATOM 0 H TRP A 43 -2.303 -6.693 11.337 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.426 -8.186 13.481 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.263 -5.295 13.149 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.706 -5.889 14.701 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.289 -6.392 11.080 1.00 0.00 H new ATOM 0 HE1 TRP A 43 2.242 -5.861 11.107 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.153 -5.092 16.002 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.134 -4.999 13.002 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.364 -4.423 16.854 1.00 0.00 H new ATOM 0 HH2 TRP A 43 4.328 -4.377 15.370 1.00 0.00 H new ATOM 635 N ARG A 44 -4.538 -7.160 13.864 1.00 0.00 N ATOM 636 CA ARG A 44 -5.753 -7.372 14.641 1.00 0.00 C ATOM 637 C ARG A 44 -6.155 -8.844 14.629 1.00 0.00 C ATOM 638 O ARG A 44 -6.600 -9.385 15.641 1.00 0.00 O ATOM 639 CB ARG A 44 -6.894 -6.516 14.087 1.00 0.00 C ATOM 640 CG ARG A 44 -6.597 -5.026 14.098 1.00 0.00 C ATOM 641 CD ARG A 44 -6.836 -4.420 15.472 1.00 0.00 C ATOM 642 NE ARG A 44 -8.221 -3.989 15.647 1.00 0.00 N ATOM 643 CZ ARG A 44 -8.649 -3.304 16.702 1.00 0.00 C ATOM 644 NH1 ARG A 44 -7.806 -2.975 17.670 1.00 0.00 N ATOM 645 NH2 ARG A 44 -9.924 -2.948 16.789 1.00 0.00 N ATOM 0 H ARG A 44 -4.651 -6.534 13.067 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.553 -7.076 15.671 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -7.108 -6.828 13.065 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -7.794 -6.703 14.672 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -5.562 -4.858 13.800 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -7.226 -4.523 13.363 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.584 -5.152 16.240 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -6.171 -3.568 15.613 1.00 0.00 H new ATOM 0 HE ARG A 44 -8.896 -4.227 14.920 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -6.825 -3.248 17.607 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -8.138 -2.449 18.478 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -10.576 -3.200 16.046 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -10.253 -2.422 17.599 1.00 0.00 H new ATOM 659 N GLY A 45 -5.996 -9.487 13.476 1.00 0.00 N ATOM 660 CA GLY A 45 -6.348 -10.890 13.354 1.00 0.00 C ATOM 661 C GLY A 45 -7.670 -11.096 12.641 1.00 0.00 C ATOM 662 O GLY A 45 -8.734 -11.010 13.254 1.00 0.00 O ATOM 0 H GLY A 45 -5.630 -9.061 12.624 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.561 -11.413 12.811 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -6.401 -11.336 14.347 1.00 0.00 H new ATOM 666 N HIS A 46 -7.603 -11.368 11.341 1.00 0.00 N ATOM 667 CA HIS A 46 -8.804 -11.586 10.543 1.00 0.00 C ATOM 668 C HIS A 46 -8.776 -12.961 9.883 1.00 0.00 C ATOM 669 O HIS A 46 -7.727 -13.424 9.438 1.00 0.00 O ATOM 670 CB HIS A 46 -8.938 -10.498 9.477 1.00 0.00 C ATOM 671 CG HIS A 46 -9.421 -9.187 10.016 1.00 0.00 C ATOM 672 ND1 HIS A 46 -9.348 -8.661 11.262 1.00 0.00 N flip ATOM 673 CD2 HIS A 46 -10.069 -8.247 9.243 1.00 0.00 C flip ATOM 674 CE1 HIS A 46 -9.946 -7.425 11.218 1.00 0.00 C flip ATOM 675 NE2 HIS A 46 -10.372 -7.199 9.988 1.00 0.00 N flip ATOM 0 H HIS A 46 -6.730 -11.443 10.819 1.00 0.00 H new ATOM 0 HA HIS A 46 -9.666 -11.540 11.209 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -7.970 -10.350 8.997 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -9.627 -10.840 8.705 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -10.294 -8.351 8.192 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -10.051 -6.748 12.053 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -10.853 -6.358 9.668 1.00 0.00 H new ATOM 683 N ALA A 47 -9.935 -13.608 9.825 1.00 0.00 N ATOM 684 CA ALA A 47 -10.043 -14.929 9.218 1.00 0.00 C ATOM 685 C ALA A 47 -11.498 -15.380 9.139 1.00 0.00 C ATOM 686 O ALA A 47 -12.411 -14.625 9.471 1.00 0.00 O ATOM 687 CB ALA A 47 -9.218 -15.939 10.002 1.00 0.00 C ATOM 0 H ALA A 47 -10.813 -13.239 10.191 1.00 0.00 H new ATOM 0 HA ALA A 47 -9.653 -14.867 8.202 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -9.308 -16.921 9.538 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -8.172 -15.632 10.003 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.582 -15.988 11.028 1.00 0.00 H new ATOM 693 N GLY A 48 -11.706 -16.616 8.696 1.00 0.00 N ATOM 694 CA GLY A 48 -13.053 -17.145 8.580 1.00 0.00 C ATOM 695 C GLY A 48 -13.074 -18.567 8.054 1.00 0.00 C ATOM 696 O GLY A 48 -12.028 -19.140 7.754 1.00 0.00 O ATOM 0 H GLY A 48 -10.967 -17.260 8.415 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.537 -17.115 9.556 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -13.635 -16.506 7.915 1.00 0.00 H new ATOM 700 N GLY A 49 -14.270 -19.138 7.943 1.00 0.00 N ATOM 701 CA GLY A 49 -14.400 -20.497 7.452 1.00 0.00 C ATOM 702 C GLY A 49 -13.386 -20.823 6.373 1.00 0.00 C ATOM 703 O GLY A 49 -12.953 -21.968 6.245 1.00 0.00 O ATOM 0 H GLY A 49 -15.151 -18.683 8.184 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -14.279 -21.193 8.282 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -15.406 -20.643 7.057 1.00 0.00 H new ATOM 707 N SER A 50 -13.009 -19.814 5.594 1.00 0.00 N ATOM 708 CA SER A 50 -12.044 -20.001 4.516 1.00 0.00 C ATOM 709 C SER A 50 -10.630 -19.681 4.992 1.00 0.00 C ATOM 710 O SER A 50 -9.822 -20.580 5.225 1.00 0.00 O ATOM 711 CB SER A 50 -12.405 -19.116 3.321 1.00 0.00 C ATOM 712 OG SER A 50 -13.340 -19.760 2.474 1.00 0.00 O ATOM 0 H SER A 50 -13.356 -18.860 5.689 1.00 0.00 H new ATOM 0 HA SER A 50 -12.077 -21.046 4.208 1.00 0.00 H new ATOM 0 HB2 SER A 50 -12.820 -18.173 3.675 1.00 0.00 H new ATOM 0 HB3 SER A 50 -11.504 -18.876 2.757 1.00 0.00 H new ATOM 0 HG SER A 50 -13.556 -19.173 1.719 1.00 0.00 H new ATOM 718 N HIS A 51 -10.338 -18.392 5.134 1.00 0.00 N ATOM 719 CA HIS A 51 -9.022 -17.951 5.582 1.00 0.00 C ATOM 720 C HIS A 51 -8.776 -18.361 7.031 1.00 0.00 C ATOM 721 O HIS A 51 -9.694 -18.361 7.850 1.00 0.00 O ATOM 722 CB HIS A 51 -8.893 -16.434 5.440 1.00 0.00 C ATOM 723 CG HIS A 51 -7.539 -15.911 5.810 1.00 0.00 C ATOM 724 ND1 HIS A 51 -7.104 -15.295 6.934 1.00 0.00 N flip ATOM 725 CD2 HIS A 51 -6.446 -15.992 4.972 1.00 0.00 C flip ATOM 726 CE1 HIS A 51 -5.771 -15.020 6.758 1.00 0.00 C flip ATOM 727 NE2 HIS A 51 -5.398 -15.450 5.566 1.00 0.00 N flip ATOM 0 H HIS A 51 -10.995 -17.635 4.945 1.00 0.00 H new ATOM 0 HA HIS A 51 -8.272 -18.432 4.954 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.113 -16.154 4.410 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -9.643 -15.953 6.068 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -6.447 -16.430 3.985 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -5.131 -14.531 7.477 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -4.460 -15.376 5.171 1.00 0.00 H new ATOM 735 N SER A 52 -7.531 -18.710 7.339 1.00 0.00 N ATOM 736 CA SER A 52 -7.166 -19.127 8.688 1.00 0.00 C ATOM 737 C SER A 52 -6.246 -18.101 9.343 1.00 0.00 C ATOM 738 O SER A 52 -5.520 -17.378 8.661 1.00 0.00 O ATOM 739 CB SER A 52 -6.481 -20.495 8.654 1.00 0.00 C ATOM 740 OG SER A 52 -6.060 -20.886 9.949 1.00 0.00 O ATOM 0 H SER A 52 -6.758 -18.712 6.673 1.00 0.00 H new ATOM 0 HA SER A 52 -8.079 -19.200 9.279 1.00 0.00 H new ATOM 0 HB2 SER A 52 -7.168 -21.239 8.251 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.622 -20.459 7.984 1.00 0.00 H new ATOM 0 HG SER A 52 -5.627 -21.764 9.901 1.00 0.00 H new ATOM 746 N ASN A 53 -6.282 -18.045 10.670 1.00 0.00 N ATOM 747 CA ASN A 53 -5.452 -17.108 11.419 1.00 0.00 C ATOM 748 C ASN A 53 -3.974 -17.459 11.279 1.00 0.00 C ATOM 749 O ASN A 53 -3.103 -16.644 11.580 1.00 0.00 O ATOM 750 CB ASN A 53 -5.851 -17.109 12.896 1.00 0.00 C ATOM 751 CG ASN A 53 -5.479 -18.402 13.594 1.00 0.00 C ATOM 752 OD1 ASN A 53 -4.454 -18.482 14.273 1.00 0.00 O ATOM 753 ND2 ASN A 53 -6.311 -19.424 13.431 1.00 0.00 N ATOM 0 H ASN A 53 -6.877 -18.637 11.249 1.00 0.00 H new ATOM 0 HA ASN A 53 -5.611 -16.111 11.008 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -5.366 -16.274 13.401 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -6.926 -16.951 12.979 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -6.112 -20.320 13.877 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -7.149 -19.313 12.860 1.00 0.00 H new ATOM 760 N GLN A 54 -3.701 -18.676 10.821 1.00 0.00 N ATOM 761 CA GLN A 54 -2.329 -19.134 10.641 1.00 0.00 C ATOM 762 C GLN A 54 -1.871 -18.933 9.200 1.00 0.00 C ATOM 763 O GLN A 54 -0.961 -19.613 8.726 1.00 0.00 O ATOM 764 CB GLN A 54 -2.207 -20.610 11.026 1.00 0.00 C ATOM 765 CG GLN A 54 -0.813 -21.005 11.489 1.00 0.00 C ATOM 766 CD GLN A 54 -0.484 -22.452 11.179 1.00 0.00 C ATOM 767 OE1 GLN A 54 -0.236 -23.251 12.082 1.00 0.00 O ATOM 768 NE2 GLN A 54 -0.481 -22.797 9.897 1.00 0.00 N ATOM 0 H GLN A 54 -4.412 -19.362 10.568 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.687 -18.541 11.292 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.920 -20.830 11.820 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -2.484 -21.224 10.169 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -0.078 -20.358 11.009 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -0.730 -20.840 12.563 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -0.692 -22.102 9.181 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -0.267 -23.757 9.628 1.00 0.00 H new ATOM 777 N HIS A 55 -2.509 -17.995 8.508 1.00 0.00 N ATOM 778 CA HIS A 55 -2.168 -17.704 7.120 1.00 0.00 C ATOM 779 C HIS A 55 -1.370 -16.407 7.017 1.00 0.00 C ATOM 780 O HIS A 55 -1.840 -15.346 7.427 1.00 0.00 O ATOM 781 CB HIS A 55 -3.435 -17.606 6.270 1.00 0.00 C ATOM 782 CG HIS A 55 -3.951 -18.934 5.809 1.00 0.00 C ATOM 783 ND1 HIS A 55 -3.716 -20.185 6.271 1.00 0.00 N flip ATOM 784 CD2 HIS A 55 -4.818 -19.077 4.746 1.00 0.00 C flip ATOM 785 CE1 HIS A 55 -4.439 -21.051 5.488 1.00 0.00 C flip ATOM 786 NE2 HIS A 55 -5.095 -20.357 4.576 1.00 0.00 N flip ATOM 0 H HIS A 55 -3.265 -17.423 8.885 1.00 0.00 H new ATOM 0 HA HIS A 55 -1.551 -18.521 6.745 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.212 -17.104 6.847 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.231 -16.982 5.399 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -5.209 -18.269 4.146 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -4.467 -22.125 5.600 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -5.711 -20.744 3.861 1.00 0.00 H new ATOM 794 N GLN A 56 -0.164 -16.502 6.468 1.00 0.00 N ATOM 795 CA GLN A 56 0.698 -15.336 6.313 1.00 0.00 C ATOM 796 C GLN A 56 0.217 -14.452 5.168 1.00 0.00 C ATOM 797 O GLN A 56 -0.530 -14.898 4.298 1.00 0.00 O ATOM 798 CB GLN A 56 2.143 -15.773 6.064 1.00 0.00 C ATOM 799 CG GLN A 56 2.958 -15.934 7.337 1.00 0.00 C ATOM 800 CD GLN A 56 3.115 -14.633 8.098 1.00 0.00 C ATOM 801 OE1 GLN A 56 2.539 -14.454 9.171 1.00 0.00 O ATOM 802 NE2 GLN A 56 3.899 -13.715 7.545 1.00 0.00 N ATOM 0 H GLN A 56 0.239 -17.373 6.123 1.00 0.00 H new ATOM 0 HA GLN A 56 0.655 -14.758 7.236 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.139 -16.719 5.523 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.630 -15.040 5.421 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.478 -16.671 7.980 1.00 0.00 H new ATOM 0 HG3 GLN A 56 3.944 -16.325 7.086 1.00 0.00 H new ATOM 0 HE21 GLN A 56 4.357 -13.905 6.654 1.00 0.00 H new ATOM 0 HE22 GLN A 56 4.043 -12.819 8.011 1.00 0.00 H new ATOM 811 N MET A 57 0.650 -13.195 5.176 1.00 0.00 N ATOM 812 CA MET A 57 0.263 -12.248 4.136 1.00 0.00 C ATOM 813 C MET A 57 1.482 -11.508 3.594 1.00 0.00 C ATOM 814 O MET A 57 2.395 -11.161 4.344 1.00 0.00 O ATOM 815 CB MET A 57 -0.755 -11.245 4.683 1.00 0.00 C ATOM 816 CG MET A 57 -1.933 -11.898 5.387 1.00 0.00 C ATOM 817 SD MET A 57 -3.295 -10.751 5.670 1.00 0.00 S ATOM 818 CE MET A 57 -4.424 -11.238 4.367 1.00 0.00 C ATOM 0 H MET A 57 1.268 -12.809 5.890 1.00 0.00 H new ATOM 0 HA MET A 57 -0.192 -12.809 3.320 1.00 0.00 H new ATOM 0 HB2 MET A 57 -0.253 -10.573 5.379 1.00 0.00 H new ATOM 0 HB3 MET A 57 -1.127 -10.633 3.862 1.00 0.00 H new ATOM 0 HG2 MET A 57 -2.288 -12.738 4.790 1.00 0.00 H new ATOM 0 HG3 MET A 57 -1.601 -12.304 6.342 1.00 0.00 H new ATOM 0 HE1 MET A 57 -5.223 -10.501 4.284 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.885 -11.297 3.422 1.00 0.00 H new ATOM 0 HE3 MET A 57 -4.852 -12.212 4.602 1.00 0.00 H new ATOM 828 N LYS A 58 1.491 -11.271 2.287 1.00 0.00 N ATOM 829 CA LYS A 58 2.597 -10.572 1.643 1.00 0.00 C ATOM 830 C LYS A 58 2.232 -9.118 1.362 1.00 0.00 C ATOM 831 O LYS A 58 1.253 -8.837 0.673 1.00 0.00 O ATOM 832 CB LYS A 58 2.981 -11.274 0.338 1.00 0.00 C ATOM 833 CG LYS A 58 4.052 -12.337 0.511 1.00 0.00 C ATOM 834 CD LYS A 58 3.444 -13.700 0.796 1.00 0.00 C ATOM 835 CE LYS A 58 3.070 -14.423 -0.489 1.00 0.00 C ATOM 836 NZ LYS A 58 3.050 -15.901 -0.308 1.00 0.00 N ATOM 0 H LYS A 58 0.744 -11.553 1.652 1.00 0.00 H new ATOM 0 HA LYS A 58 3.449 -10.590 2.322 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.091 -11.733 -0.093 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.333 -10.529 -0.376 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.661 -12.391 -0.391 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.716 -12.056 1.328 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.153 -14.305 1.362 1.00 0.00 H new ATOM 0 HD3 LYS A 58 2.558 -13.581 1.419 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.089 -14.085 -0.824 1.00 0.00 H new ATOM 0 HE3 LYS A 58 3.782 -14.163 -1.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 2.205 -16.296 -0.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 3.902 -16.315 -0.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 3.029 -16.126 0.707 1.00 0.00 H new ATOM 850 N GLU A 59 3.028 -8.198 1.900 1.00 0.00 N ATOM 851 CA GLU A 59 2.787 -6.773 1.706 1.00 0.00 C ATOM 852 C GLU A 59 3.503 -6.266 0.457 1.00 0.00 C ATOM 853 O GLU A 59 4.714 -6.430 0.313 1.00 0.00 O ATOM 854 CB GLU A 59 3.253 -5.983 2.930 1.00 0.00 C ATOM 855 CG GLU A 59 4.682 -6.290 3.345 1.00 0.00 C ATOM 856 CD GLU A 59 4.781 -7.508 4.242 1.00 0.00 C ATOM 857 OE1 GLU A 59 4.364 -7.415 5.416 1.00 0.00 O ATOM 858 OE2 GLU A 59 5.274 -8.554 3.772 1.00 0.00 O ATOM 0 H GLU A 59 3.844 -8.414 2.473 1.00 0.00 H new ATOM 0 HA GLU A 59 1.715 -6.626 1.575 1.00 0.00 H new ATOM 0 HB2 GLU A 59 3.166 -4.917 2.719 1.00 0.00 H new ATOM 0 HB3 GLU A 59 2.587 -6.198 3.766 1.00 0.00 H new ATOM 0 HG2 GLU A 59 5.289 -6.450 2.454 1.00 0.00 H new ATOM 0 HG3 GLU A 59 5.099 -5.427 3.864 1.00 0.00 H new