USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=19 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= -0.462 USER MOD Set 1.2: A 32 CYS SG : rot 54:sc= 0.341! USER MOD Set 1.3: A 35 TYR OH : rot 0:sc= -1.01 USER MOD Set 1.4: A 51 HIS :FLIP no HD1:sc= -11.1! C(o=-15!,f=-12!) USER MOD Set 1.5: A 55 HIS : no HE2:sc= 0.0124 K(o=-12,f=-13) USER MOD Set 2.1: A 27 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 3.1: A 14 CYS SG : rot 137:sc= 0.78 USER MOD Set 3.2: A 17 CYS SG : rot -101:sc= 0.376 USER MOD Set 3.3: A 38 CYS SG : rot -40:sc= 0.785 USER MOD Set 3.4: A 41 CYS SG : rot 136:sc= 0.677 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=-0.000971 X(o=-0.00097,f=-0.15) USER MOD Single : A 31 GLN : amide:sc= -0.112 X(o=-0.11,f=-0.11) USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN :FLIP amide:sc= -0.0144 F(o=-0.6,f=-0.014) USER MOD Single : A 36 GLN :FLIP amide:sc= -3.08! C(o=-5.1!,f=-3.1!) USER MOD Single : A 46 HIS : no HE2:sc= -3.76! C(o=-3.8!,f=-8.7!) 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 53 ASN :FLIP amide:sc= 0.0305 F(o=-0.88,f=0.031) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 GLN : amide:sc= -0.279 X(o=-0.28,f=0) USER MOD Single : A 57 MET CE :methyl -179:sc= -3.14 (180deg=-3.14) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 164 N CYS A 14 -8.593 -0.748 1.673 1.00 0.00 N ATOM 165 CA CYS A 14 -8.515 -2.161 2.026 1.00 0.00 C ATOM 166 C CYS A 14 -9.653 -2.946 1.381 1.00 0.00 C ATOM 167 O CYS A 14 -10.544 -2.369 0.757 1.00 0.00 O ATOM 168 CB CYS A 14 -8.561 -2.331 3.546 1.00 0.00 C ATOM 169 SG CYS A 14 -7.781 -3.864 4.146 1.00 0.00 S ATOM 0 HA CYS A 14 -7.569 -2.552 1.651 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.067 -1.478 4.011 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.601 -2.314 3.872 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.062 -3.602 5.197 1.00 0.00 H new ATOM 174 N SER A 15 -9.617 -4.266 1.535 1.00 0.00 N ATOM 175 CA SER A 15 -10.642 -5.131 0.965 1.00 0.00 C ATOM 176 C SER A 15 -11.584 -5.645 2.050 1.00 0.00 C ATOM 177 O SER A 15 -12.730 -6.002 1.775 1.00 0.00 O ATOM 178 CB SER A 15 -9.996 -6.310 0.234 1.00 0.00 C ATOM 179 OG SER A 15 -10.921 -6.940 -0.635 1.00 0.00 O ATOM 0 H SER A 15 -8.888 -4.759 2.050 1.00 0.00 H new ATOM 0 HA SER A 15 -11.222 -4.545 0.252 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.136 -5.961 -0.337 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.624 -7.033 0.960 1.00 0.00 H new ATOM 0 HG SER A 15 -10.483 -7.689 -1.091 1.00 0.00 H new ATOM 185 N TYR A 16 -11.092 -5.680 3.283 1.00 0.00 N ATOM 186 CA TYR A 16 -11.887 -6.153 4.410 1.00 0.00 C ATOM 187 C TYR A 16 -12.483 -4.982 5.186 1.00 0.00 C ATOM 188 O TYR A 16 -13.692 -4.922 5.412 1.00 0.00 O ATOM 189 CB TYR A 16 -11.031 -7.013 5.341 1.00 0.00 C ATOM 190 CG TYR A 16 -11.798 -7.590 6.508 1.00 0.00 C ATOM 191 CD1 TYR A 16 -12.317 -6.767 7.500 1.00 0.00 C ATOM 192 CD2 TYR A 16 -12.005 -8.960 6.620 1.00 0.00 C ATOM 193 CE1 TYR A 16 -13.018 -7.290 8.569 1.00 0.00 C ATOM 194 CE2 TYR A 16 -12.706 -9.492 7.684 1.00 0.00 C ATOM 195 CZ TYR A 16 -13.210 -8.654 8.657 1.00 0.00 C ATOM 196 OH TYR A 16 -13.909 -9.179 9.719 1.00 0.00 O ATOM 0 H TYR A 16 -10.146 -5.386 3.528 1.00 0.00 H new ATOM 0 HA TYR A 16 -12.704 -6.758 4.016 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -10.592 -7.829 4.767 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.206 -6.411 5.721 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -12.170 -5.699 7.434 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -11.611 -9.620 5.861 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -13.414 -6.635 9.332 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.859 -10.559 7.754 1.00 0.00 H new ATOM 0 HH TYR A 16 -13.955 -10.154 9.630 1.00 0.00 H new ATOM 206 N CYS A 17 -11.625 -4.051 5.591 1.00 0.00 N ATOM 207 CA CYS A 17 -12.063 -2.881 6.341 1.00 0.00 C ATOM 208 C CYS A 17 -12.093 -1.643 5.449 1.00 0.00 C ATOM 209 O CYS A 17 -12.409 -0.544 5.905 1.00 0.00 O ATOM 210 CB CYS A 17 -11.138 -2.639 7.536 1.00 0.00 C ATOM 211 SG CYS A 17 -9.473 -2.056 7.081 1.00 0.00 S ATOM 0 H CYS A 17 -10.621 -4.085 5.412 1.00 0.00 H new ATOM 0 HA CYS A 17 -13.073 -3.071 6.704 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.600 -1.906 8.197 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -11.045 -3.565 8.103 1.00 0.00 H new ATOM 0 HG CYS A 17 -8.634 -3.047 7.145 1.00 0.00 H new ATOM 331 N ARG A 26 -0.596 -2.816 1.514 1.00 0.00 N ATOM 332 CA ARG A 26 -1.244 -3.891 0.773 1.00 0.00 C ATOM 333 C ARG A 26 -0.662 -5.247 1.160 1.00 0.00 C ATOM 334 O ARG A 26 0.462 -5.581 0.785 1.00 0.00 O ATOM 335 CB ARG A 26 -1.088 -3.668 -0.733 1.00 0.00 C ATOM 336 CG ARG A 26 -1.493 -2.275 -1.187 1.00 0.00 C ATOM 337 CD ARG A 26 -3.001 -2.088 -1.131 1.00 0.00 C ATOM 338 NE ARG A 26 -3.459 -1.054 -2.056 1.00 0.00 N ATOM 339 CZ ARG A 26 -3.223 0.242 -1.885 1.00 0.00 C ATOM 340 NH1 ARG A 26 -2.538 0.661 -0.831 1.00 0.00 N ATOM 341 NH2 ARG A 26 -3.673 1.121 -2.771 1.00 0.00 N ATOM 0 HA ARG A 26 -2.304 -3.885 1.027 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.049 -3.844 -1.012 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.691 -4.404 -1.265 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -1.009 -1.530 -0.555 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.142 -2.106 -2.205 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.492 -3.031 -1.370 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.296 -1.823 -0.116 1.00 0.00 H new ATOM 0 HE ARG A 26 -3.989 -1.343 -2.878 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -2.190 -0.012 -0.148 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.358 1.657 -0.702 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -4.200 0.802 -3.584 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -3.492 2.116 -2.640 1.00 0.00 H new ATOM 355 N TYR A 27 -1.434 -6.024 1.912 1.00 0.00 N ATOM 356 CA TYR A 27 -0.994 -7.342 2.353 1.00 0.00 C ATOM 357 C TYR A 27 -1.911 -8.433 1.807 1.00 0.00 C ATOM 358 O TYR A 27 -3.052 -8.577 2.247 1.00 0.00 O ATOM 359 CB TYR A 27 -0.958 -7.407 3.880 1.00 0.00 C ATOM 360 CG TYR A 27 0.043 -6.460 4.503 1.00 0.00 C ATOM 361 CD1 TYR A 27 1.388 -6.798 4.587 1.00 0.00 C ATOM 362 CD2 TYR A 27 -0.356 -5.229 5.009 1.00 0.00 C ATOM 363 CE1 TYR A 27 2.307 -5.937 5.156 1.00 0.00 C ATOM 364 CE2 TYR A 27 0.556 -4.361 5.578 1.00 0.00 C ATOM 365 CZ TYR A 27 1.886 -4.720 5.649 1.00 0.00 C ATOM 366 OH TYR A 27 2.797 -3.859 6.217 1.00 0.00 O ATOM 0 H TYR A 27 -2.368 -5.763 2.229 1.00 0.00 H new ATOM 0 HA TYR A 27 0.011 -7.510 1.966 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.951 -7.180 4.268 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.721 -8.426 4.186 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.721 -7.750 4.201 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.397 -4.946 4.957 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.349 -6.216 5.214 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.230 -3.407 5.965 1.00 0.00 H new ATOM 0 HH TYR A 27 2.338 -3.045 6.513 1.00 0.00 H new ATOM 376 N ARG A 28 -1.403 -9.199 0.847 1.00 0.00 N ATOM 377 CA ARG A 28 -2.175 -10.276 0.241 1.00 0.00 C ATOM 378 C ARG A 28 -1.742 -11.632 0.792 1.00 0.00 C ATOM 379 O ARG A 28 -0.550 -11.930 0.872 1.00 0.00 O ATOM 380 CB ARG A 28 -2.011 -10.257 -1.280 1.00 0.00 C ATOM 381 CG ARG A 28 -2.469 -11.537 -1.959 1.00 0.00 C ATOM 382 CD ARG A 28 -3.941 -11.472 -2.336 1.00 0.00 C ATOM 383 NE ARG A 28 -4.154 -10.748 -3.586 1.00 0.00 N ATOM 384 CZ ARG A 28 -5.206 -10.938 -4.375 1.00 0.00 C ATOM 385 NH1 ARG A 28 -6.135 -11.824 -4.045 1.00 0.00 N ATOM 386 NH2 ARG A 28 -5.329 -10.240 -5.497 1.00 0.00 N ATOM 0 H ARG A 28 -0.460 -9.093 0.473 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.225 -10.120 0.489 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.575 -9.418 -1.687 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.962 -10.083 -1.522 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.871 -11.710 -2.853 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.300 -12.384 -1.294 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.336 -12.483 -2.431 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.499 -10.986 -1.536 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.457 -10.059 -3.869 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.043 -12.362 -3.183 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.942 -11.968 -4.653 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.616 -9.557 -5.754 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.137 -10.386 -6.103 1.00 0.00 H new ATOM 400 N CYS A 29 -2.719 -12.449 1.172 1.00 0.00 N ATOM 401 CA CYS A 29 -2.440 -13.772 1.717 1.00 0.00 C ATOM 402 C CYS A 29 -1.557 -14.577 0.768 1.00 0.00 C ATOM 403 O CYS A 29 -1.488 -14.287 -0.426 1.00 0.00 O ATOM 404 CB CYS A 29 -3.747 -14.525 1.977 1.00 0.00 C ATOM 405 SG CYS A 29 -3.518 -16.267 2.457 1.00 0.00 S ATOM 0 H CYS A 29 -3.711 -12.218 1.112 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.908 -13.644 2.659 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.299 -14.012 2.764 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.362 -14.485 1.078 1.00 0.00 H new ATOM 0 HG CYS A 29 -4.560 -16.956 2.099 1.00 0.00 H new ATOM 410 N GLN A 30 -0.884 -15.588 1.308 1.00 0.00 N ATOM 411 CA GLN A 30 -0.006 -16.434 0.509 1.00 0.00 C ATOM 412 C GLN A 30 -0.810 -17.287 -0.466 1.00 0.00 C ATOM 413 O GLN A 30 -0.833 -17.017 -1.667 1.00 0.00 O ATOM 414 CB GLN A 30 0.836 -17.332 1.417 1.00 0.00 C ATOM 415 CG GLN A 30 2.161 -16.711 1.828 1.00 0.00 C ATOM 416 CD GLN A 30 3.244 -17.747 2.059 1.00 0.00 C ATOM 417 OE1 GLN A 30 2.973 -18.850 2.535 1.00 0.00 O ATOM 418 NE2 GLN A 30 4.480 -17.397 1.723 1.00 0.00 N ATOM 0 H GLN A 30 -0.930 -15.841 2.295 1.00 0.00 H new ATOM 0 HA GLN A 30 0.656 -15.786 -0.065 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.262 -17.569 2.313 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.029 -18.274 0.904 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.488 -16.016 1.055 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.019 -16.130 2.739 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.660 -16.472 1.332 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.250 -18.053 1.856 1.00 0.00 H new ATOM 427 N GLN A 31 -1.468 -18.315 0.058 1.00 0.00 N ATOM 428 CA GLN A 31 -2.272 -19.208 -0.767 1.00 0.00 C ATOM 429 C GLN A 31 -3.760 -18.986 -0.519 1.00 0.00 C ATOM 430 O GLN A 31 -4.300 -19.408 0.505 1.00 0.00 O ATOM 431 CB GLN A 31 -1.908 -20.666 -0.483 1.00 0.00 C ATOM 432 CG GLN A 31 -2.190 -21.602 -1.648 1.00 0.00 C ATOM 433 CD GLN A 31 -1.269 -21.359 -2.828 1.00 0.00 C ATOM 434 OE1 GLN A 31 -0.061 -21.584 -2.744 1.00 0.00 O ATOM 435 NE2 GLN A 31 -1.836 -20.898 -3.936 1.00 0.00 N ATOM 0 H GLN A 31 -1.460 -18.550 1.050 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.059 -18.985 -1.812 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.850 -20.725 -0.229 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.465 -21.007 0.390 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -2.082 -22.634 -1.314 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -3.225 -21.477 -1.968 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -2.841 -20.726 -3.961 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -1.267 -20.716 -4.763 1.00 0.00 H new ATOM 444 N CYS A 32 -4.420 -18.321 -1.461 1.00 0.00 N ATOM 445 CA CYS A 32 -5.846 -18.041 -1.345 1.00 0.00 C ATOM 446 C CYS A 32 -6.372 -17.362 -2.607 1.00 0.00 C ATOM 447 O CYS A 32 -5.637 -16.654 -3.296 1.00 0.00 O ATOM 448 CB CYS A 32 -6.116 -17.156 -0.127 1.00 0.00 C ATOM 449 SG CYS A 32 -6.497 -18.082 1.395 1.00 0.00 S ATOM 0 H CYS A 32 -3.989 -17.965 -2.314 1.00 0.00 H new ATOM 0 HA CYS A 32 -6.368 -18.990 -1.219 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.244 -16.527 0.052 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.949 -16.490 -0.353 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.549 -18.940 1.630 1.00 0.00 H new ATOM 454 N HIS A 33 -7.649 -17.584 -2.903 1.00 0.00 N ATOM 455 CA HIS A 33 -8.274 -16.993 -4.081 1.00 0.00 C ATOM 456 C HIS A 33 -8.159 -15.472 -4.052 1.00 0.00 C ATOM 457 O HIS A 33 -7.348 -14.887 -4.768 1.00 0.00 O ATOM 458 CB HIS A 33 -9.744 -17.404 -4.165 1.00 0.00 C ATOM 459 CG HIS A 33 -9.946 -18.882 -4.298 1.00 0.00 C ATOM 460 ND1 HIS A 33 -9.589 -19.592 -5.426 1.00 0.00 N ATOM 461 CD2 HIS A 33 -10.470 -19.786 -3.438 1.00 0.00 C ATOM 462 CE1 HIS A 33 -9.886 -20.867 -5.253 1.00 0.00 C ATOM 463 NE2 HIS A 33 -10.421 -21.012 -4.055 1.00 0.00 N ATOM 0 H HIS A 33 -8.271 -18.168 -2.344 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.751 -17.362 -4.963 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -10.262 -17.054 -3.272 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -10.204 -16.905 -5.018 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -10.855 -19.581 -2.450 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -9.719 -21.657 -5.970 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -10.745 -21.892 -3.653 1.00 0.00 H new ATOM 471 N ASN A 34 -8.979 -14.838 -3.220 1.00 0.00 N ATOM 472 CA ASN A 34 -8.971 -13.384 -3.098 1.00 0.00 C ATOM 473 C ASN A 34 -9.009 -12.961 -1.633 1.00 0.00 C ATOM 474 O ASN A 34 -10.081 -12.758 -1.063 1.00 0.00 O ATOM 475 CB ASN A 34 -10.162 -12.782 -3.846 1.00 0.00 C ATOM 476 CG ASN A 34 -10.011 -12.887 -5.352 1.00 0.00 C ATOM 477 OD1 ASN A 34 -10.194 -14.091 -5.882 1.00 0.00 O flip ATOM 478 ND2 ASN A 34 -9.735 -11.897 -6.030 1.00 0.00 N flip ATOM 0 H ASN A 34 -9.657 -15.308 -2.620 1.00 0.00 H new ATOM 0 HA ASN A 34 -8.047 -13.012 -3.541 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -11.076 -13.291 -3.539 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -10.271 -11.734 -3.567 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.603 -10.991 -5.580 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.638 -11.983 -7.042 1.00 0.00 H new ATOM 485 N TYR A 35 -7.833 -12.827 -1.030 1.00 0.00 N ATOM 486 CA TYR A 35 -7.732 -12.429 0.369 1.00 0.00 C ATOM 487 C TYR A 35 -6.729 -11.293 0.540 1.00 0.00 C ATOM 488 O TYR A 35 -5.518 -11.512 0.527 1.00 0.00 O ATOM 489 CB TYR A 35 -7.319 -13.623 1.232 1.00 0.00 C ATOM 490 CG TYR A 35 -7.857 -13.564 2.644 1.00 0.00 C ATOM 491 CD1 TYR A 35 -9.215 -13.711 2.898 1.00 0.00 C ATOM 492 CD2 TYR A 35 -7.006 -13.363 3.724 1.00 0.00 C ATOM 493 CE1 TYR A 35 -9.710 -13.657 4.186 1.00 0.00 C ATOM 494 CE2 TYR A 35 -7.493 -13.309 5.016 1.00 0.00 C ATOM 495 CZ TYR A 35 -8.845 -13.456 5.241 1.00 0.00 C ATOM 496 OH TYR A 35 -9.335 -13.403 6.526 1.00 0.00 O ATOM 0 H TYR A 35 -6.936 -12.988 -1.488 1.00 0.00 H new ATOM 0 HA TYR A 35 -8.712 -12.077 0.692 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.666 -14.541 0.758 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.231 -13.675 1.269 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -9.895 -13.870 2.074 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -5.946 -13.247 3.551 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -10.769 -13.772 4.366 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -6.818 -13.153 5.845 1.00 0.00 H new ATOM 0 HH TYR A 35 -10.307 -13.525 6.511 1.00 0.00 H new ATOM 506 N GLN A 36 -7.244 -10.078 0.702 1.00 0.00 N ATOM 507 CA GLN A 36 -6.394 -8.906 0.877 1.00 0.00 C ATOM 508 C GLN A 36 -6.694 -8.208 2.199 1.00 0.00 C ATOM 509 O GLN A 36 -7.850 -8.109 2.613 1.00 0.00 O ATOM 510 CB GLN A 36 -6.591 -7.930 -0.284 1.00 0.00 C ATOM 511 CG GLN A 36 -5.737 -8.250 -1.500 1.00 0.00 C ATOM 512 CD GLN A 36 -6.378 -7.801 -2.799 1.00 0.00 C ATOM 513 OE1 GLN A 36 -5.771 -8.174 -3.919 1.00 0.00 O flip ATOM 514 NE2 GLN A 36 -7.408 -7.127 -2.795 1.00 0.00 N flip ATOM 0 H GLN A 36 -8.244 -9.880 0.716 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.356 -9.240 0.891 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.641 -7.934 -0.577 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -6.359 -6.921 0.057 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.765 -7.768 -1.393 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.557 -9.324 -1.540 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -7.841 -6.863 -1.910 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -7.828 -6.833 -3.677 1.00 0.00 H new ATOM 523 N LEU A 37 -5.646 -7.726 2.859 1.00 0.00 N ATOM 524 CA LEU A 37 -5.797 -7.038 4.136 1.00 0.00 C ATOM 525 C LEU A 37 -4.695 -6.001 4.329 1.00 0.00 C ATOM 526 O LEU A 37 -3.688 -6.010 3.620 1.00 0.00 O ATOM 527 CB LEU A 37 -5.772 -8.045 5.287 1.00 0.00 C ATOM 528 CG LEU A 37 -6.790 -9.183 5.205 1.00 0.00 C ATOM 529 CD1 LEU A 37 -6.425 -10.297 6.174 1.00 0.00 C ATOM 530 CD2 LEU A 37 -8.193 -8.666 5.488 1.00 0.00 C ATOM 0 H LEU A 37 -4.683 -7.799 2.531 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.758 -6.524 4.132 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.774 -8.480 5.341 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.935 -7.505 6.220 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.771 -9.589 4.193 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.161 -11.098 6.101 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.438 -10.687 5.925 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.414 -9.905 7.191 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -8.904 -9.490 5.425 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -8.226 -8.233 6.488 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.455 -7.904 4.754 1.00 0.00 H new ATOM 542 N CYS A 38 -4.891 -5.110 5.295 1.00 0.00 N ATOM 543 CA CYS A 38 -3.914 -4.067 5.584 1.00 0.00 C ATOM 544 C CYS A 38 -3.199 -4.341 6.904 1.00 0.00 C ATOM 545 O CYS A 38 -3.597 -5.223 7.664 1.00 0.00 O ATOM 546 CB CYS A 38 -4.597 -2.699 5.635 1.00 0.00 C ATOM 547 SG CYS A 38 -5.849 -2.542 6.949 1.00 0.00 S ATOM 0 H CYS A 38 -5.718 -5.089 5.891 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.174 -4.066 4.784 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.837 -1.931 5.778 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.070 -2.505 4.672 1.00 0.00 H new ATOM 0 HG CYS A 38 -6.528 -3.647 7.035 1.00 0.00 H new ATOM 552 N GLN A 39 -2.144 -3.578 7.169 1.00 0.00 N ATOM 553 CA GLN A 39 -1.374 -3.740 8.397 1.00 0.00 C ATOM 554 C GLN A 39 -2.295 -3.978 9.589 1.00 0.00 C ATOM 555 O GLN A 39 -2.114 -4.933 10.345 1.00 0.00 O ATOM 556 CB GLN A 39 -0.507 -2.504 8.646 1.00 0.00 C ATOM 557 CG GLN A 39 0.585 -2.727 9.680 1.00 0.00 C ATOM 558 CD GLN A 39 1.558 -1.566 9.760 1.00 0.00 C ATOM 559 OE1 GLN A 39 2.445 -1.426 8.919 1.00 0.00 O ATOM 560 NE2 GLN A 39 1.395 -0.726 10.776 1.00 0.00 N ATOM 0 H GLN A 39 -1.803 -2.842 6.551 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.729 -4.611 8.280 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.049 -2.196 7.706 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.145 -1.683 8.974 1.00 0.00 H new ATOM 0 HG2 GLN A 39 0.128 -2.882 10.658 1.00 0.00 H new ATOM 0 HG3 GLN A 39 1.131 -3.638 9.436 1.00 0.00 H new ATOM 0 HE21 GLN A 39 0.646 -0.881 11.450 1.00 0.00 H new ATOM 0 HE22 GLN A 39 2.019 0.074 10.882 1.00 0.00 H new ATOM 569 N ASP A 40 -3.282 -3.104 9.752 1.00 0.00 N ATOM 570 CA ASP A 40 -4.232 -3.219 10.852 1.00 0.00 C ATOM 571 C ASP A 40 -4.928 -4.576 10.829 1.00 0.00 C ATOM 572 O ASP A 40 -4.811 -5.362 11.769 1.00 0.00 O ATOM 573 CB ASP A 40 -5.270 -2.098 10.777 1.00 0.00 C ATOM 574 CG ASP A 40 -6.491 -2.382 11.631 1.00 0.00 C ATOM 575 OD1 ASP A 40 -6.345 -2.453 12.869 1.00 0.00 O ATOM 576 OD2 ASP A 40 -7.591 -2.532 11.060 1.00 0.00 O ATOM 0 H ASP A 40 -3.445 -2.308 9.136 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.680 -3.130 11.787 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.814 -1.162 11.100 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.579 -1.961 9.741 1.00 0.00 H new ATOM 581 N CYS A 41 -5.653 -4.845 9.748 1.00 0.00 N ATOM 582 CA CYS A 41 -6.370 -6.106 9.602 1.00 0.00 C ATOM 583 C CYS A 41 -5.525 -7.274 10.105 1.00 0.00 C ATOM 584 O CYS A 41 -5.966 -8.056 10.947 1.00 0.00 O ATOM 585 CB CYS A 41 -6.753 -6.333 8.138 1.00 0.00 C ATOM 586 SG CYS A 41 -8.263 -5.456 7.620 1.00 0.00 S ATOM 0 H CYS A 41 -5.759 -4.206 8.960 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.277 -6.051 10.204 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.925 -6.015 7.504 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.891 -7.401 7.971 1.00 0.00 H new ATOM 0 HG CYS A 41 -8.069 -4.908 6.457 1.00 0.00 H new ATOM 591 N PHE A 42 -4.308 -7.384 9.582 1.00 0.00 N ATOM 592 CA PHE A 42 -3.401 -8.455 9.977 1.00 0.00 C ATOM 593 C PHE A 42 -3.071 -8.368 11.464 1.00 0.00 C ATOM 594 O PHE A 42 -3.219 -9.343 12.202 1.00 0.00 O ATOM 595 CB PHE A 42 -2.114 -8.392 9.153 1.00 0.00 C ATOM 596 CG PHE A 42 -1.394 -9.707 9.063 1.00 0.00 C ATOM 597 CD1 PHE A 42 -2.039 -10.834 8.579 1.00 0.00 C ATOM 598 CD2 PHE A 42 -0.072 -9.817 9.463 1.00 0.00 C ATOM 599 CE1 PHE A 42 -1.379 -12.045 8.496 1.00 0.00 C ATOM 600 CE2 PHE A 42 0.593 -11.026 9.383 1.00 0.00 C ATOM 601 CZ PHE A 42 -0.061 -12.141 8.897 1.00 0.00 C ATOM 0 H PHE A 42 -3.928 -6.745 8.884 1.00 0.00 H new ATOM 0 HA PHE A 42 -3.899 -9.406 9.789 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -2.353 -8.048 8.147 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.447 -7.651 9.593 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -3.069 -10.765 8.263 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.445 -8.948 9.842 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.894 -12.916 8.118 1.00 0.00 H new ATOM 0 HE2 PHE A 42 1.623 -11.099 9.700 1.00 0.00 H new ATOM 0 HZ PHE A 42 0.457 -13.086 8.831 1.00 0.00 H new ATOM 611 N TRP A 43 -2.622 -7.195 11.897 1.00 0.00 N ATOM 612 CA TRP A 43 -2.270 -6.980 13.296 1.00 0.00 C ATOM 613 C TRP A 43 -3.320 -7.587 14.220 1.00 0.00 C ATOM 614 O TRP A 43 -2.986 -8.196 15.237 1.00 0.00 O ATOM 615 CB TRP A 43 -2.123 -5.485 13.582 1.00 0.00 C ATOM 616 CG TRP A 43 -0.780 -4.937 13.205 1.00 0.00 C ATOM 617 CD1 TRP A 43 -0.051 -5.247 12.092 1.00 0.00 C ATOM 618 CD2 TRP A 43 -0.004 -3.987 13.943 1.00 0.00 C ATOM 619 NE1 TRP A 43 1.130 -4.545 12.094 1.00 0.00 N ATOM 620 CE2 TRP A 43 1.183 -3.765 13.218 1.00 0.00 C ATOM 621 CE3 TRP A 43 -0.198 -3.300 15.145 1.00 0.00 C ATOM 622 CZ2 TRP A 43 2.170 -2.886 13.658 1.00 0.00 C ATOM 623 CZ3 TRP A 43 0.782 -2.429 15.580 1.00 0.00 C ATOM 624 CH2 TRP A 43 1.954 -2.227 14.837 1.00 0.00 C ATOM 0 H TRP A 43 -2.493 -6.378 11.299 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.317 -7.474 13.486 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.895 -4.941 13.038 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.295 -5.307 14.643 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.358 -5.941 11.324 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.851 -4.597 11.374 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -1.098 -3.448 15.723 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.074 -2.730 13.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.643 -1.895 16.508 1.00 0.00 H new ATOM 0 HH2 TRP A 43 2.701 -1.538 15.203 1.00 0.00 H new ATOM 635 N ARG A 44 -4.588 -7.417 13.862 1.00 0.00 N ATOM 636 CA ARG A 44 -5.686 -7.947 14.661 1.00 0.00 C ATOM 637 C ARG A 44 -5.871 -9.440 14.407 1.00 0.00 C ATOM 638 O ARG A 44 -6.140 -10.208 15.329 1.00 0.00 O ATOM 639 CB ARG A 44 -6.983 -7.200 14.344 1.00 0.00 C ATOM 640 CG ARG A 44 -6.923 -5.715 14.661 1.00 0.00 C ATOM 641 CD ARG A 44 -7.291 -5.439 16.111 1.00 0.00 C ATOM 642 NE ARG A 44 -7.068 -4.043 16.476 1.00 0.00 N ATOM 643 CZ ARG A 44 -7.187 -3.580 17.715 1.00 0.00 C ATOM 644 NH1 ARG A 44 -7.525 -4.398 18.703 1.00 0.00 N ATOM 645 NH2 ARG A 44 -6.968 -2.296 17.969 1.00 0.00 N ATOM 0 H ARG A 44 -4.881 -6.916 13.023 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.440 -7.802 15.713 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -7.217 -7.328 13.287 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -7.799 -7.651 14.908 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -5.919 -5.340 14.462 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -7.602 -5.174 14.003 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -8.338 -5.693 16.274 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -6.701 -6.083 16.764 1.00 0.00 H new ATOM 0 HE ARG A 44 -6.807 -3.388 15.739 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -7.694 -5.386 18.512 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -7.616 -4.039 19.654 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -6.708 -1.664 17.212 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -7.060 -1.942 18.921 1.00 0.00 H new ATOM 659 N GLY A 45 -5.726 -9.844 13.148 1.00 0.00 N ATOM 660 CA GLY A 45 -5.882 -11.243 12.796 1.00 0.00 C ATOM 661 C GLY A 45 -7.271 -11.559 12.278 1.00 0.00 C ATOM 662 O GLY A 45 -8.214 -11.702 13.057 1.00 0.00 O ATOM 0 H GLY A 45 -5.503 -9.227 12.366 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.146 -11.508 12.037 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.675 -11.860 13.670 1.00 0.00 H new ATOM 666 N HIS A 46 -7.399 -11.669 10.959 1.00 0.00 N ATOM 667 CA HIS A 46 -8.684 -11.969 10.338 1.00 0.00 C ATOM 668 C HIS A 46 -8.647 -13.327 9.643 1.00 0.00 C ATOM 669 O HIS A 46 -7.588 -13.791 9.223 1.00 0.00 O ATOM 670 CB HIS A 46 -9.056 -10.879 9.333 1.00 0.00 C ATOM 671 CG HIS A 46 -9.493 -9.597 9.974 1.00 0.00 C ATOM 672 ND1 HIS A 46 -10.317 -8.686 9.348 1.00 0.00 N ATOM 673 CD2 HIS A 46 -9.217 -9.078 11.193 1.00 0.00 C ATOM 674 CE1 HIS A 46 -10.528 -7.661 10.154 1.00 0.00 C ATOM 675 NE2 HIS A 46 -9.872 -7.874 11.281 1.00 0.00 N ATOM 0 H HIS A 46 -6.629 -11.555 10.300 1.00 0.00 H new ATOM 0 HA HIS A 46 -9.440 -12.002 11.123 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.198 -10.680 8.691 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -9.857 -11.246 8.691 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -10.703 -8.788 8.409 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -8.597 -9.527 11.955 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -11.134 -6.796 9.930 1.00 0.00 H new ATOM 683 N ALA A 47 -9.810 -13.958 9.527 1.00 0.00 N ATOM 684 CA ALA A 47 -9.911 -15.262 8.882 1.00 0.00 C ATOM 685 C ALA A 47 -11.365 -15.709 8.772 1.00 0.00 C ATOM 686 O ALA A 47 -12.280 -14.978 9.149 1.00 0.00 O ATOM 687 CB ALA A 47 -9.096 -16.293 9.647 1.00 0.00 C ATOM 0 H ALA A 47 -10.696 -13.588 9.871 1.00 0.00 H new ATOM 0 HA ALA A 47 -9.509 -15.173 7.873 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -9.180 -17.262 9.155 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -8.050 -15.987 9.669 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.473 -16.370 10.667 1.00 0.00 H new ATOM 693 N GLY A 48 -11.571 -16.915 8.251 1.00 0.00 N ATOM 694 CA GLY A 48 -12.916 -17.438 8.100 1.00 0.00 C ATOM 695 C GLY A 48 -12.933 -18.825 7.488 1.00 0.00 C ATOM 696 O GLY A 48 -11.884 -19.388 7.180 1.00 0.00 O ATOM 0 H GLY A 48 -10.830 -17.539 7.931 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.402 -17.468 9.075 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -13.498 -16.761 7.475 1.00 0.00 H new ATOM 700 N GLY A 49 -14.130 -19.377 7.311 1.00 0.00 N ATOM 701 CA GLY A 49 -14.257 -20.702 6.734 1.00 0.00 C ATOM 702 C GLY A 49 -13.252 -20.952 5.627 1.00 0.00 C ATOM 703 O GLY A 49 -12.744 -22.063 5.479 1.00 0.00 O ATOM 0 H GLY A 49 -15.013 -18.930 7.557 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -14.125 -21.450 7.516 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -15.265 -20.828 6.340 1.00 0.00 H new ATOM 707 N SER A 50 -12.964 -19.915 4.846 1.00 0.00 N ATOM 708 CA SER A 50 -12.017 -20.028 3.743 1.00 0.00 C ATOM 709 C SER A 50 -10.590 -19.785 4.226 1.00 0.00 C ATOM 710 O SER A 50 -9.793 -20.717 4.338 1.00 0.00 O ATOM 711 CB SER A 50 -12.369 -19.033 2.636 1.00 0.00 C ATOM 712 OG SER A 50 -13.665 -19.283 2.119 1.00 0.00 O ATOM 0 H SER A 50 -13.373 -18.987 4.957 1.00 0.00 H new ATOM 0 HA SER A 50 -12.080 -21.041 3.345 1.00 0.00 H new ATOM 0 HB2 SER A 50 -12.320 -18.017 3.027 1.00 0.00 H new ATOM 0 HB3 SER A 50 -11.634 -19.102 1.834 1.00 0.00 H new ATOM 0 HG SER A 50 -13.867 -18.633 1.414 1.00 0.00 H new ATOM 718 N HIS A 51 -10.274 -18.526 4.509 1.00 0.00 N ATOM 719 CA HIS A 51 -8.944 -18.158 4.981 1.00 0.00 C ATOM 720 C HIS A 51 -8.708 -18.673 6.397 1.00 0.00 C ATOM 721 O HIS A 51 -9.597 -18.613 7.246 1.00 0.00 O ATOM 722 CB HIS A 51 -8.767 -16.640 4.941 1.00 0.00 C ATOM 723 CG HIS A 51 -7.413 -16.183 5.390 1.00 0.00 C ATOM 724 ND1 HIS A 51 -6.987 -15.722 6.590 1.00 0.00 N flip ATOM 725 CD2 HIS A 51 -6.310 -16.167 4.562 1.00 0.00 C flip ATOM 726 CE1 HIS A 51 -5.649 -15.440 6.466 1.00 0.00 C flip ATOM 727 NE2 HIS A 51 -5.265 -15.718 5.233 1.00 0.00 N flip ATOM 0 H HIS A 51 -10.921 -17.743 4.420 1.00 0.00 H new ATOM 0 HA HIS A 51 -8.211 -18.619 4.319 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -8.941 -16.289 3.924 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -9.526 -16.177 5.572 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -6.302 -16.474 3.527 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -5.014 -15.054 7.249 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -4.322 -15.605 4.862 1.00 0.00 H new ATOM 735 N SER A 52 -7.504 -19.179 6.645 1.00 0.00 N ATOM 736 CA SER A 52 -7.153 -19.709 7.957 1.00 0.00 C ATOM 737 C SER A 52 -6.190 -18.772 8.681 1.00 0.00 C ATOM 738 O SER A 52 -5.218 -18.292 8.098 1.00 0.00 O ATOM 739 CB SER A 52 -6.525 -21.097 7.819 1.00 0.00 C ATOM 740 OG SER A 52 -6.775 -21.886 8.969 1.00 0.00 O ATOM 0 H SER A 52 -6.755 -19.233 5.954 1.00 0.00 H new ATOM 0 HA SER A 52 -8.067 -19.789 8.546 1.00 0.00 H new ATOM 0 HB2 SER A 52 -6.928 -21.596 6.937 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.450 -21.000 7.667 1.00 0.00 H new ATOM 0 HG SER A 52 -6.365 -22.769 8.855 1.00 0.00 H new ATOM 746 N ASN A 53 -6.467 -18.518 9.956 1.00 0.00 N ATOM 747 CA ASN A 53 -5.627 -17.638 10.760 1.00 0.00 C ATOM 748 C ASN A 53 -4.158 -18.036 10.647 1.00 0.00 C ATOM 749 O ASN A 53 -3.265 -17.233 10.916 1.00 0.00 O ATOM 750 CB ASN A 53 -6.066 -17.678 12.225 1.00 0.00 C ATOM 751 CG ASN A 53 -6.316 -19.092 12.715 1.00 0.00 C ATOM 752 OD1 ASN A 53 -7.542 -19.570 12.538 1.00 0.00 O flip ATOM 753 ND2 ASN A 53 -5.418 -19.745 13.246 1.00 0.00 N flip ATOM 0 H ASN A 53 -7.266 -18.909 10.454 1.00 0.00 H new ATOM 0 HA ASN A 53 -5.741 -16.622 10.381 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -5.299 -17.212 12.844 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -6.975 -17.089 12.345 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -4.490 -19.337 13.361 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -5.601 -20.694 13.571 1.00 0.00 H new ATOM 760 N GLN A 54 -3.917 -19.281 10.246 1.00 0.00 N ATOM 761 CA GLN A 54 -2.557 -19.785 10.098 1.00 0.00 C ATOM 762 C GLN A 54 -2.005 -19.462 8.713 1.00 0.00 C ATOM 763 O GLN A 54 -1.109 -20.145 8.216 1.00 0.00 O ATOM 764 CB GLN A 54 -2.522 -21.296 10.334 1.00 0.00 C ATOM 765 CG GLN A 54 -2.550 -21.683 11.804 1.00 0.00 C ATOM 766 CD GLN A 54 -1.895 -23.024 12.067 1.00 0.00 C ATOM 767 OE1 GLN A 54 -0.675 -23.161 11.978 1.00 0.00 O ATOM 768 NE2 GLN A 54 -2.706 -24.025 12.393 1.00 0.00 N ATOM 0 H GLN A 54 -4.645 -19.958 10.018 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.931 -19.294 10.843 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -3.373 -21.754 9.830 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.622 -21.706 9.876 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -2.043 -20.915 12.388 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -3.584 -21.714 12.148 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.712 -23.867 12.455 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -2.323 -24.951 12.581 1.00 0.00 H new ATOM 777 N HIS A 55 -2.546 -18.417 8.095 1.00 0.00 N ATOM 778 CA HIS A 55 -2.107 -18.003 6.767 1.00 0.00 C ATOM 779 C HIS A 55 -1.317 -16.700 6.837 1.00 0.00 C ATOM 780 O HIS A 55 -1.831 -15.676 7.287 1.00 0.00 O ATOM 781 CB HIS A 55 -3.310 -17.834 5.838 1.00 0.00 C ATOM 782 CG HIS A 55 -3.781 -19.119 5.229 1.00 0.00 C ATOM 783 ND1 HIS A 55 -4.580 -19.171 4.106 1.00 0.00 N ATOM 784 CD2 HIS A 55 -3.559 -20.404 5.590 1.00 0.00 C ATOM 785 CE1 HIS A 55 -4.831 -20.432 3.805 1.00 0.00 C ATOM 786 NE2 HIS A 55 -4.222 -21.201 4.690 1.00 0.00 N ATOM 0 H HIS A 55 -3.289 -17.842 8.492 1.00 0.00 H new ATOM 0 HA HIS A 55 -1.456 -18.781 6.368 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.130 -17.384 6.397 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.048 -17.138 5.041 1.00 0.00 H new ATOM 0 HD1 HIS A 55 -4.923 -18.362 3.589 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -2.970 -20.740 6.430 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -5.432 -20.776 2.976 1.00 0.00 H new ATOM 794 N GLN A 56 -0.066 -16.746 6.391 1.00 0.00 N ATOM 795 CA GLN A 56 0.794 -15.569 6.405 1.00 0.00 C ATOM 796 C GLN A 56 0.573 -14.718 5.159 1.00 0.00 C ATOM 797 O GLN A 56 0.502 -15.238 4.045 1.00 0.00 O ATOM 798 CB GLN A 56 2.263 -15.986 6.499 1.00 0.00 C ATOM 799 CG GLN A 56 2.833 -16.502 5.188 1.00 0.00 C ATOM 800 CD GLN A 56 4.227 -17.078 5.345 1.00 0.00 C ATOM 801 OE1 GLN A 56 4.401 -18.293 5.449 1.00 0.00 O ATOM 802 NE2 GLN A 56 5.229 -16.207 5.362 1.00 0.00 N ATOM 0 H GLN A 56 0.375 -17.586 6.015 1.00 0.00 H new ATOM 0 HA GLN A 56 0.536 -14.972 7.280 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.854 -15.133 6.832 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.365 -16.760 7.260 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.171 -17.268 4.785 1.00 0.00 H new ATOM 0 HG3 GLN A 56 2.859 -15.689 4.462 1.00 0.00 H new ATOM 0 HE21 GLN A 56 5.039 -15.209 5.273 1.00 0.00 H new ATOM 0 HE22 GLN A 56 6.189 -16.536 5.464 1.00 0.00 H new ATOM 811 N MET A 57 0.464 -13.408 5.354 1.00 0.00 N ATOM 812 CA MET A 57 0.252 -12.485 4.245 1.00 0.00 C ATOM 813 C MET A 57 1.572 -11.872 3.788 1.00 0.00 C ATOM 814 O MET A 57 2.551 -11.853 4.534 1.00 0.00 O ATOM 815 CB MET A 57 -0.723 -11.380 4.653 1.00 0.00 C ATOM 816 CG MET A 57 -2.054 -11.903 5.169 1.00 0.00 C ATOM 817 SD MET A 57 -3.342 -10.642 5.171 1.00 0.00 S ATOM 818 CE MET A 57 -4.127 -10.957 3.591 1.00 0.00 C ATOM 0 H MET A 57 0.519 -12.962 6.270 1.00 0.00 H new ATOM 0 HA MET A 57 -0.174 -13.047 3.414 1.00 0.00 H new ATOM 0 HB2 MET A 57 -0.260 -10.765 5.425 1.00 0.00 H new ATOM 0 HB3 MET A 57 -0.904 -10.732 3.795 1.00 0.00 H new ATOM 0 HG2 MET A 57 -2.374 -12.743 4.552 1.00 0.00 H new ATOM 0 HG3 MET A 57 -1.922 -12.284 6.182 1.00 0.00 H new ATOM 0 HE1 MET A 57 -4.936 -10.243 3.438 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.393 -10.851 2.792 1.00 0.00 H new ATOM 0 HE3 MET A 57 -4.530 -11.970 3.581 1.00 0.00 H new ATOM 828 N LYS A 58 1.592 -11.372 2.557 1.00 0.00 N ATOM 829 CA LYS A 58 2.791 -10.757 2.000 1.00 0.00 C ATOM 830 C LYS A 58 2.501 -9.341 1.515 1.00 0.00 C ATOM 831 O LYS A 58 1.379 -9.030 1.114 1.00 0.00 O ATOM 832 CB LYS A 58 3.333 -11.602 0.845 1.00 0.00 C ATOM 833 CG LYS A 58 3.567 -13.057 1.213 1.00 0.00 C ATOM 834 CD LYS A 58 4.995 -13.293 1.674 1.00 0.00 C ATOM 835 CE LYS A 58 5.136 -13.095 3.175 1.00 0.00 C ATOM 836 NZ LYS A 58 6.500 -12.627 3.547 1.00 0.00 N ATOM 0 H LYS A 58 0.791 -11.381 1.926 1.00 0.00 H new ATOM 0 HA LYS A 58 3.542 -10.705 2.788 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.632 -11.555 0.012 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.271 -11.168 0.498 1.00 0.00 H new ATOM 0 HG2 LYS A 58 2.876 -13.349 2.003 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.352 -13.690 0.352 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.301 -14.305 1.409 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.665 -12.610 1.151 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.397 -12.370 3.517 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.922 -14.033 3.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.556 -12.504 4.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.203 -13.331 3.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.695 -11.719 3.079 1.00 0.00 H new ATOM 850 N GLU A 59 3.519 -8.486 1.553 1.00 0.00 N ATOM 851 CA GLU A 59 3.371 -7.103 1.116 1.00 0.00 C ATOM 852 C GLU A 59 3.583 -6.983 -0.391 1.00 0.00 C ATOM 853 O GLU A 59 4.540 -7.530 -0.939 1.00 0.00 O ATOM 854 CB GLU A 59 4.363 -6.203 1.855 1.00 0.00 C ATOM 855 CG GLU A 59 4.044 -4.722 1.739 1.00 0.00 C ATOM 856 CD GLU A 59 5.012 -3.854 2.519 1.00 0.00 C ATOM 857 OE1 GLU A 59 5.497 -4.309 3.576 1.00 0.00 O ATOM 858 OE2 GLU A 59 5.284 -2.719 2.073 1.00 0.00 O ATOM 0 H GLU A 59 4.454 -8.727 1.882 1.00 0.00 H new ATOM 0 HA GLU A 59 2.356 -6.781 1.349 1.00 0.00 H new ATOM 0 HB2 GLU A 59 4.378 -6.481 2.909 1.00 0.00 H new ATOM 0 HB3 GLU A 59 5.364 -6.382 1.464 1.00 0.00 H new ATOM 0 HG2 GLU A 59 4.066 -4.431 0.689 1.00 0.00 H new ATOM 0 HG3 GLU A 59 3.031 -4.543 2.099 1.00 0.00 H new