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 -155:sc= -1.39! USER MOD Set 1.2: A 32 CYS SG : rot 42:sc= 0.215! USER MOD Set 1.3: A 51 HIS :FLIP no HD1:sc= -5.85 F(o=-10!,f=-7.6) USER MOD Set 1.4: A 55 HIS :FLIP no HD1:sc= -0.614 X(o=-8.1,f=-7.6) USER MOD Set 2.1: A 14 CYS SG : rot 124:sc= 1.31 USER MOD Set 2.2: A 17 CYS SG : rot -72:sc= 0.219 USER MOD Set 2.3: A 38 CYS SG : rot -40:sc= 0.714 USER MOD Set 2.4: A 41 CYS SG : rot 137:sc= -0.361 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=-0.1) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 33 HIS : no HD1:sc= -0.0244 X(o=-0.024,f=0) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.092) USER MOD Single : A 35 TYR OH : rot 0:sc= -0.663 USER MOD Single : A 36 GLN : amide:sc= -0.191 K(o=-0.19,f=-2.5) USER MOD Single : A 39 GLN : amide:sc= -0.121 K(o=-0.12,f=-1.7!) USER MOD Single : A 46 HIS :FLIP+bothHN:sc= 0.291 F(o=-1.3,f=0.29) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= -0.0298 X(o=-0.03,f=-0.048) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 GLN : amide:sc= -1.06 K(o=-1.1,f=-2.7!) USER MOD Single : A 57 MET CE :methyl -130:sc= -5.38 (180deg=-12.4!) USER MOD Single : A 58 LYS NZ :NH3+ -166:sc=-0.00573 (180deg=-0.121) USER MOD ----------------------------------------------------------------- ATOM 164 N CYS A 14 -8.547 -0.713 1.613 1.00 0.00 N ATOM 165 CA CYS A 14 -8.499 -2.125 1.971 1.00 0.00 C ATOM 166 C CYS A 14 -9.601 -2.905 1.260 1.00 0.00 C ATOM 167 O CYS A 14 -10.433 -2.326 0.561 1.00 0.00 O ATOM 168 CB CYS A 14 -8.635 -2.294 3.486 1.00 0.00 C ATOM 169 SG CYS A 14 -7.870 -3.813 4.137 1.00 0.00 S ATOM 0 HA CYS A 14 -7.535 -2.522 1.653 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.184 -1.433 3.979 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.693 -2.292 3.747 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.013 -3.504 5.065 1.00 0.00 H new ATOM 174 N SER A 15 -9.600 -4.221 1.445 1.00 0.00 N ATOM 175 CA SER A 15 -10.597 -5.081 0.818 1.00 0.00 C ATOM 176 C SER A 15 -11.668 -5.493 1.824 1.00 0.00 C ATOM 177 O SER A 15 -12.808 -5.774 1.454 1.00 0.00 O ATOM 178 CB SER A 15 -9.931 -6.325 0.228 1.00 0.00 C ATOM 179 OG SER A 15 -10.713 -6.875 -0.818 1.00 0.00 O ATOM 0 H SER A 15 -8.920 -4.715 2.024 1.00 0.00 H new ATOM 0 HA SER A 15 -11.073 -4.518 0.015 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.942 -6.067 -0.150 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.788 -7.071 1.010 1.00 0.00 H new ATOM 0 HG SER A 15 -10.265 -7.668 -1.179 1.00 0.00 H new ATOM 185 N TYR A 16 -11.292 -5.527 3.098 1.00 0.00 N ATOM 186 CA TYR A 16 -12.218 -5.907 4.158 1.00 0.00 C ATOM 187 C TYR A 16 -12.692 -4.681 4.933 1.00 0.00 C ATOM 188 O TYR A 16 -13.843 -4.262 4.810 1.00 0.00 O ATOM 189 CB TYR A 16 -11.553 -6.901 5.112 1.00 0.00 C ATOM 190 CG TYR A 16 -12.484 -7.431 6.180 1.00 0.00 C ATOM 191 CD1 TYR A 16 -12.807 -6.662 7.291 1.00 0.00 C ATOM 192 CD2 TYR A 16 -13.041 -8.700 6.076 1.00 0.00 C ATOM 193 CE1 TYR A 16 -13.656 -7.142 8.269 1.00 0.00 C ATOM 194 CE2 TYR A 16 -13.892 -9.187 7.049 1.00 0.00 C ATOM 195 CZ TYR A 16 -14.196 -8.405 8.143 1.00 0.00 C ATOM 196 OH TYR A 16 -15.044 -8.887 9.115 1.00 0.00 O ATOM 0 H TYR A 16 -10.353 -5.296 3.421 1.00 0.00 H new ATOM 0 HA TYR A 16 -13.085 -6.380 3.696 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.161 -7.739 4.535 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.702 -6.418 5.591 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -12.387 -5.672 7.392 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -12.805 -9.315 5.221 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -13.896 -6.532 9.127 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -14.317 -10.175 6.953 1.00 0.00 H new ATOM 0 HH TYR A 16 -15.337 -9.791 8.874 1.00 0.00 H new ATOM 206 N CYS A 17 -11.796 -4.110 5.730 1.00 0.00 N ATOM 207 CA CYS A 17 -12.120 -2.932 6.526 1.00 0.00 C ATOM 208 C CYS A 17 -12.347 -1.717 5.631 1.00 0.00 C ATOM 209 O CYS A 17 -12.877 -0.698 6.073 1.00 0.00 O ATOM 210 CB CYS A 17 -10.997 -2.641 7.524 1.00 0.00 C ATOM 211 SG CYS A 17 -9.572 -1.764 6.806 1.00 0.00 S ATOM 0 H CYS A 17 -10.839 -4.444 5.842 1.00 0.00 H new ATOM 0 HA CYS A 17 -13.040 -3.135 7.073 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.400 -2.047 8.344 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.653 -3.583 7.951 1.00 0.00 H new ATOM 0 HG CYS A 17 -8.907 -2.574 6.037 1.00 0.00 H new ATOM 331 N ARG A 26 -0.593 -3.162 1.566 1.00 0.00 N ATOM 332 CA ARG A 26 -1.469 -4.246 1.138 1.00 0.00 C ATOM 333 C ARG A 26 -0.823 -5.603 1.400 1.00 0.00 C ATOM 334 O ARG A 26 0.272 -5.885 0.912 1.00 0.00 O ATOM 335 CB ARG A 26 -1.801 -4.105 -0.348 1.00 0.00 C ATOM 336 CG ARG A 26 -0.575 -3.974 -1.236 1.00 0.00 C ATOM 337 CD ARG A 26 -0.942 -4.060 -2.709 1.00 0.00 C ATOM 338 NE ARG A 26 -1.249 -5.428 -3.118 1.00 0.00 N ATOM 339 CZ ARG A 26 -2.468 -5.954 -3.068 1.00 0.00 C ATOM 340 NH1 ARG A 26 -3.488 -5.230 -2.629 1.00 0.00 N ATOM 341 NH2 ARG A 26 -2.668 -7.206 -3.457 1.00 0.00 N ATOM 0 HA ARG A 26 -2.391 -4.185 1.716 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -2.379 -4.973 -0.666 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -2.436 -3.230 -0.488 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.081 -3.023 -1.038 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.139 -4.761 -0.991 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.803 -3.421 -2.906 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -0.117 -3.678 -3.311 1.00 0.00 H new ATOM 0 HE ARG A 26 -0.486 -6.011 -3.461 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.338 -4.267 -2.329 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -4.423 -5.636 -2.592 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -1.885 -7.766 -3.795 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -3.604 -7.609 -3.418 1.00 0.00 H new ATOM 355 N TYR A 27 -1.507 -6.439 2.173 1.00 0.00 N ATOM 356 CA TYR A 27 -0.998 -7.766 2.502 1.00 0.00 C ATOM 357 C TYR A 27 -1.927 -8.853 1.969 1.00 0.00 C ATOM 358 O TYR A 27 -2.957 -9.155 2.572 1.00 0.00 O ATOM 359 CB TYR A 27 -0.838 -7.913 4.016 1.00 0.00 C ATOM 360 CG TYR A 27 0.093 -6.891 4.628 1.00 0.00 C ATOM 361 CD1 TYR A 27 -0.380 -5.654 5.047 1.00 0.00 C ATOM 362 CD2 TYR A 27 1.446 -7.164 4.789 1.00 0.00 C ATOM 363 CE1 TYR A 27 0.468 -4.717 5.607 1.00 0.00 C ATOM 364 CE2 TYR A 27 2.301 -6.234 5.349 1.00 0.00 C ATOM 365 CZ TYR A 27 1.807 -5.012 5.756 1.00 0.00 C ATOM 366 OH TYR A 27 2.654 -4.083 6.314 1.00 0.00 O ATOM 0 H TYR A 27 -2.415 -6.222 2.584 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.023 -7.882 2.028 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.818 -7.828 4.486 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.464 -8.912 4.238 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.428 -5.420 4.933 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.836 -8.120 4.471 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.084 -3.759 5.926 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.350 -6.463 5.467 1.00 0.00 H new ATOM 0 HH TYR A 27 3.563 -4.448 6.348 1.00 0.00 H new ATOM 376 N ARG A 28 -1.554 -9.437 0.835 1.00 0.00 N ATOM 377 CA ARG A 28 -2.352 -10.490 0.220 1.00 0.00 C ATOM 378 C ARG A 28 -1.897 -11.866 0.696 1.00 0.00 C ATOM 379 O ARG A 28 -0.727 -12.226 0.561 1.00 0.00 O ATOM 380 CB ARG A 28 -2.256 -10.408 -1.305 1.00 0.00 C ATOM 381 CG ARG A 28 -3.091 -11.453 -2.025 1.00 0.00 C ATOM 382 CD ARG A 28 -2.643 -11.627 -3.468 1.00 0.00 C ATOM 383 NE ARG A 28 -3.550 -12.487 -4.223 1.00 0.00 N ATOM 384 CZ ARG A 28 -3.187 -13.168 -5.305 1.00 0.00 C ATOM 385 NH1 ARG A 28 -1.943 -13.089 -5.755 1.00 0.00 N ATOM 386 NH2 ARG A 28 -4.070 -13.930 -5.937 1.00 0.00 N ATOM 0 H ARG A 28 -0.704 -9.199 0.324 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.390 -10.346 0.520 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.573 -9.416 -1.628 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.213 -10.521 -1.601 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.014 -12.406 -1.501 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.141 -11.161 -2.002 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.584 -10.651 -3.949 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.640 -12.053 -3.487 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.515 -12.570 -3.902 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.262 -12.505 -5.271 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.667 -13.613 -6.586 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.028 -13.993 -5.593 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.791 -14.452 -6.767 1.00 0.00 H new ATOM 400 N CYS A 29 -2.828 -12.632 1.253 1.00 0.00 N ATOM 401 CA CYS A 29 -2.524 -13.968 1.750 1.00 0.00 C ATOM 402 C CYS A 29 -1.631 -14.723 0.769 1.00 0.00 C ATOM 403 O CYS A 29 -1.525 -14.352 -0.399 1.00 0.00 O ATOM 404 CB CYS A 29 -3.815 -14.753 1.990 1.00 0.00 C ATOM 405 SG CYS A 29 -3.555 -16.516 2.369 1.00 0.00 S ATOM 0 H CYS A 29 -3.801 -12.350 1.372 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.990 -13.864 2.695 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.360 -14.292 2.814 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.446 -14.672 1.105 1.00 0.00 H new ATOM 0 HG CYS A 29 -4.614 -17.192 2.035 1.00 0.00 H new ATOM 410 N GLN A 30 -0.993 -15.784 1.254 1.00 0.00 N ATOM 411 CA GLN A 30 -0.110 -16.590 0.420 1.00 0.00 C ATOM 412 C GLN A 30 -0.914 -17.467 -0.535 1.00 0.00 C ATOM 413 O GLN A 30 -0.941 -17.224 -1.741 1.00 0.00 O ATOM 414 CB GLN A 30 0.795 -17.462 1.293 1.00 0.00 C ATOM 415 CG GLN A 30 2.021 -16.732 1.816 1.00 0.00 C ATOM 416 CD GLN A 30 3.207 -17.655 2.020 1.00 0.00 C ATOM 417 OE1 GLN A 30 3.051 -18.799 2.448 1.00 0.00 O ATOM 418 NE2 GLN A 30 4.401 -17.162 1.714 1.00 0.00 N ATOM 0 H GLN A 30 -1.071 -16.105 2.219 1.00 0.00 H new ATOM 0 HA GLN A 30 0.508 -15.914 -0.170 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.218 -17.838 2.138 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.117 -18.329 0.716 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.296 -15.943 1.116 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.775 -16.248 2.761 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.484 -16.208 1.362 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.235 -17.737 1.831 1.00 0.00 H new ATOM 427 N GLN A 31 -1.566 -18.487 0.014 1.00 0.00 N ATOM 428 CA GLN A 31 -2.369 -19.401 -0.790 1.00 0.00 C ATOM 429 C GLN A 31 -3.858 -19.183 -0.538 1.00 0.00 C ATOM 430 O GLN A 31 -4.388 -19.587 0.498 1.00 0.00 O ATOM 431 CB GLN A 31 -1.994 -20.851 -0.481 1.00 0.00 C ATOM 432 CG GLN A 31 -2.295 -21.813 -1.618 1.00 0.00 C ATOM 433 CD GLN A 31 -1.175 -21.882 -2.637 1.00 0.00 C ATOM 434 OE1 GLN A 31 -0.351 -20.973 -2.733 1.00 0.00 O ATOM 435 NE2 GLN A 31 -1.139 -22.965 -3.405 1.00 0.00 N ATOM 0 H GLN A 31 -1.554 -18.701 1.011 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.163 -19.197 -1.841 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.931 -20.900 -0.246 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.532 -21.175 0.410 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -2.471 -22.808 -1.210 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -3.215 -21.505 -2.115 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.843 -23.695 -3.291 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.408 -23.067 -4.109 1.00 0.00 H new ATOM 444 N CYS A 32 -4.527 -18.542 -1.490 1.00 0.00 N ATOM 445 CA CYS A 32 -5.954 -18.270 -1.371 1.00 0.00 C ATOM 446 C CYS A 32 -6.494 -17.629 -2.647 1.00 0.00 C ATOM 447 O CYS A 32 -5.729 -17.243 -3.532 1.00 0.00 O ATOM 448 CB CYS A 32 -6.222 -17.355 -0.175 1.00 0.00 C ATOM 449 SG CYS A 32 -6.597 -18.243 1.371 1.00 0.00 S ATOM 0 H CYS A 32 -4.103 -18.201 -2.353 1.00 0.00 H new ATOM 0 HA CYS A 32 -6.468 -19.219 -1.216 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.351 -16.720 -0.015 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.057 -16.696 -0.415 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.793 -19.257 1.495 1.00 0.00 H new ATOM 454 N HIS A 33 -7.815 -17.518 -2.733 1.00 0.00 N ATOM 455 CA HIS A 33 -8.458 -16.922 -3.900 1.00 0.00 C ATOM 456 C HIS A 33 -8.372 -15.400 -3.849 1.00 0.00 C ATOM 457 O HIS A 33 -7.604 -14.787 -4.589 1.00 0.00 O ATOM 458 CB HIS A 33 -9.920 -17.361 -3.982 1.00 0.00 C ATOM 459 CG HIS A 33 -10.095 -18.795 -4.375 1.00 0.00 C ATOM 460 ND1 HIS A 33 -11.059 -19.614 -3.826 1.00 0.00 N ATOM 461 CD2 HIS A 33 -9.422 -19.556 -5.269 1.00 0.00 C ATOM 462 CE1 HIS A 33 -10.971 -20.817 -4.364 1.00 0.00 C ATOM 463 NE2 HIS A 33 -9.985 -20.809 -5.244 1.00 0.00 N ATOM 0 H HIS A 33 -8.462 -17.832 -2.010 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.933 -17.268 -4.791 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -10.394 -17.198 -3.014 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -10.440 -16.730 -4.702 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -8.596 -19.238 -5.887 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -11.598 -21.663 -4.125 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -9.690 -21.603 -5.812 1.00 0.00 H new ATOM 471 N ASN A 34 -9.168 -14.796 -2.972 1.00 0.00 N ATOM 472 CA ASN A 34 -9.183 -13.345 -2.825 1.00 0.00 C ATOM 473 C ASN A 34 -9.166 -12.947 -1.353 1.00 0.00 C ATOM 474 O ASN A 34 -10.216 -12.750 -0.741 1.00 0.00 O ATOM 475 CB ASN A 34 -10.417 -12.756 -3.511 1.00 0.00 C ATOM 476 CG ASN A 34 -10.208 -11.315 -3.937 1.00 0.00 C ATOM 477 OD1 ASN A 34 -10.082 -10.421 -3.101 1.00 0.00 O ATOM 478 ND2 ASN A 34 -10.172 -11.084 -5.245 1.00 0.00 N ATOM 0 H ASN A 34 -9.811 -15.289 -2.352 1.00 0.00 H new ATOM 0 HA ASN A 34 -8.286 -12.947 -3.300 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -10.666 -13.358 -4.385 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -11.268 -12.812 -2.832 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -10.035 -10.134 -5.592 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -10.281 -11.856 -5.902 1.00 0.00 H new ATOM 485 N TYR A 35 -7.969 -12.829 -0.791 1.00 0.00 N ATOM 486 CA TYR A 35 -7.815 -12.456 0.610 1.00 0.00 C ATOM 487 C TYR A 35 -6.758 -11.368 0.771 1.00 0.00 C ATOM 488 O TYR A 35 -5.559 -11.641 0.722 1.00 0.00 O ATOM 489 CB TYR A 35 -7.436 -13.679 1.447 1.00 0.00 C ATOM 490 CG TYR A 35 -7.940 -13.617 2.871 1.00 0.00 C ATOM 491 CD1 TYR A 35 -9.280 -13.838 3.166 1.00 0.00 C ATOM 492 CD2 TYR A 35 -7.076 -13.339 3.923 1.00 0.00 C ATOM 493 CE1 TYR A 35 -9.744 -13.782 4.465 1.00 0.00 C ATOM 494 CE2 TYR A 35 -7.531 -13.282 5.226 1.00 0.00 C ATOM 495 CZ TYR A 35 -8.866 -13.504 5.492 1.00 0.00 C ATOM 496 OH TYR A 35 -9.325 -13.449 6.788 1.00 0.00 O ATOM 0 H TYR A 35 -7.090 -12.986 -1.284 1.00 0.00 H new ATOM 0 HA TYR A 35 -8.770 -12.065 0.962 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.834 -14.574 0.968 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.351 -13.779 1.458 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -9.970 -14.057 2.365 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -6.030 -13.164 3.718 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -10.789 -13.955 4.676 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -6.845 -13.065 6.032 1.00 0.00 H new ATOM 0 HH TYR A 35 -10.288 -13.629 6.802 1.00 0.00 H new ATOM 506 N GLN A 36 -7.212 -10.134 0.964 1.00 0.00 N ATOM 507 CA GLN A 36 -6.306 -9.004 1.132 1.00 0.00 C ATOM 508 C GLN A 36 -6.581 -8.276 2.444 1.00 0.00 C ATOM 509 O GLN A 36 -7.736 -8.058 2.815 1.00 0.00 O ATOM 510 CB GLN A 36 -6.443 -8.033 -0.042 1.00 0.00 C ATOM 511 CG GLN A 36 -5.714 -8.489 -1.296 1.00 0.00 C ATOM 512 CD GLN A 36 -6.585 -9.338 -2.201 1.00 0.00 C ATOM 513 OE1 GLN A 36 -6.612 -10.563 -2.085 1.00 0.00 O ATOM 514 NE2 GLN A 36 -7.304 -8.689 -3.110 1.00 0.00 N ATOM 0 H GLN A 36 -8.202 -9.891 1.008 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.287 -9.389 1.158 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.500 -7.902 -0.273 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -6.059 -7.058 0.257 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -5.366 -7.615 -1.848 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -4.829 -9.058 -1.011 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -7.251 -7.672 -3.171 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -7.909 -9.207 -3.747 1.00 0.00 H new ATOM 523 N LEU A 37 -5.515 -7.902 3.142 1.00 0.00 N ATOM 524 CA LEU A 37 -5.642 -7.198 4.414 1.00 0.00 C ATOM 525 C LEU A 37 -4.522 -6.177 4.585 1.00 0.00 C ATOM 526 O LEU A 37 -3.416 -6.360 4.074 1.00 0.00 O ATOM 527 CB LEU A 37 -5.621 -8.194 5.575 1.00 0.00 C ATOM 528 CG LEU A 37 -6.748 -9.227 5.594 1.00 0.00 C ATOM 529 CD1 LEU A 37 -6.547 -10.215 6.732 1.00 0.00 C ATOM 530 CD2 LEU A 37 -8.100 -8.539 5.714 1.00 0.00 C ATOM 0 H LEU A 37 -4.553 -8.074 2.849 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.595 -6.669 4.415 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.669 -8.725 5.555 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.654 -7.633 6.509 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.726 -9.778 4.654 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.359 -10.943 6.730 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.596 -10.732 6.602 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.542 -9.680 7.682 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -8.890 -9.290 5.726 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -8.134 -7.962 6.638 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.246 -7.872 4.864 1.00 0.00 H new ATOM 542 N CYS A 38 -4.814 -5.101 5.308 1.00 0.00 N ATOM 543 CA CYS A 38 -3.833 -4.050 5.548 1.00 0.00 C ATOM 544 C CYS A 38 -3.117 -4.268 6.878 1.00 0.00 C ATOM 545 O CYS A 38 -3.475 -5.160 7.647 1.00 0.00 O ATOM 546 CB CYS A 38 -4.510 -2.679 5.540 1.00 0.00 C ATOM 547 SG CYS A 38 -5.789 -2.473 6.821 1.00 0.00 S ATOM 0 H CYS A 38 -5.724 -4.934 5.738 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.095 -4.087 4.747 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.750 -1.910 5.674 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.961 -2.514 4.562 1.00 0.00 H new ATOM 0 HG CYS A 38 -6.485 -3.567 6.919 1.00 0.00 H new ATOM 552 N GLN A 39 -2.106 -3.447 7.142 1.00 0.00 N ATOM 553 CA GLN A 39 -1.341 -3.551 8.379 1.00 0.00 C ATOM 554 C GLN A 39 -2.267 -3.710 9.580 1.00 0.00 C ATOM 555 O GLN A 39 -1.992 -4.496 10.487 1.00 0.00 O ATOM 556 CB GLN A 39 -0.457 -2.315 8.561 1.00 0.00 C ATOM 557 CG GLN A 39 0.555 -2.453 9.687 1.00 0.00 C ATOM 558 CD GLN A 39 1.745 -1.529 9.518 1.00 0.00 C ATOM 559 OE1 GLN A 39 2.091 -1.141 8.401 1.00 0.00 O ATOM 560 NE2 GLN A 39 2.378 -1.170 10.628 1.00 0.00 N ATOM 0 H GLN A 39 -1.798 -2.703 6.516 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.708 -4.436 8.313 1.00 0.00 H new ATOM 0 HB2 GLN A 39 0.073 -2.117 7.629 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.091 -1.450 8.757 1.00 0.00 H new ATOM 0 HG2 GLN A 39 0.066 -2.240 10.638 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.904 -3.485 9.732 1.00 0.00 H new ATOM 0 HE21 GLN A 39 2.057 -1.515 11.533 1.00 0.00 H new ATOM 0 HE22 GLN A 39 3.185 -0.549 10.576 1.00 0.00 H new ATOM 569 N ASP A 40 -3.363 -2.960 9.579 1.00 0.00 N ATOM 570 CA ASP A 40 -4.331 -3.019 10.669 1.00 0.00 C ATOM 571 C ASP A 40 -5.021 -4.379 10.710 1.00 0.00 C ATOM 572 O ASP A 40 -4.871 -5.135 11.670 1.00 0.00 O ATOM 573 CB ASP A 40 -5.372 -1.909 10.516 1.00 0.00 C ATOM 574 CG ASP A 40 -4.740 -0.535 10.405 1.00 0.00 C ATOM 575 OD1 ASP A 40 -3.752 -0.277 11.122 1.00 0.00 O ATOM 576 OD2 ASP A 40 -5.236 0.282 9.601 1.00 0.00 O ATOM 0 H ASP A 40 -3.604 -2.304 8.836 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.794 -2.876 11.607 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.976 -2.101 9.629 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.047 -1.927 11.372 1.00 0.00 H new ATOM 581 N CYS A 41 -5.779 -4.684 9.662 1.00 0.00 N ATOM 582 CA CYS A 41 -6.495 -5.951 9.577 1.00 0.00 C ATOM 583 C CYS A 41 -5.592 -7.113 9.981 1.00 0.00 C ATOM 584 O CYS A 41 -5.943 -7.914 10.848 1.00 0.00 O ATOM 585 CB CYS A 41 -7.022 -6.170 8.158 1.00 0.00 C ATOM 586 SG CYS A 41 -8.436 -5.109 7.718 1.00 0.00 S ATOM 0 H CYS A 41 -5.913 -4.070 8.859 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.338 -5.910 10.267 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.213 -5.991 7.450 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.317 -7.214 8.048 1.00 0.00 H new ATOM 0 HG CYS A 41 -8.276 -4.651 6.512 1.00 0.00 H new ATOM 591 N PHE A 42 -4.427 -7.199 9.347 1.00 0.00 N ATOM 592 CA PHE A 42 -3.474 -8.263 9.639 1.00 0.00 C ATOM 593 C PHE A 42 -3.089 -8.258 11.115 1.00 0.00 C ATOM 594 O PHE A 42 -3.333 -9.227 11.834 1.00 0.00 O ATOM 595 CB PHE A 42 -2.222 -8.106 8.773 1.00 0.00 C ATOM 596 CG PHE A 42 -1.329 -9.314 8.787 1.00 0.00 C ATOM 597 CD1 PHE A 42 -1.840 -10.573 8.518 1.00 0.00 C ATOM 598 CD2 PHE A 42 0.022 -9.189 9.069 1.00 0.00 C ATOM 599 CE1 PHE A 42 -1.020 -11.686 8.531 1.00 0.00 C ATOM 600 CE2 PHE A 42 0.847 -10.298 9.083 1.00 0.00 C ATOM 601 CZ PHE A 42 0.325 -11.548 8.813 1.00 0.00 C ATOM 0 H PHE A 42 -4.120 -6.544 8.628 1.00 0.00 H new ATOM 0 HA PHE A 42 -3.950 -9.216 9.409 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -2.524 -7.899 7.746 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.656 -7.241 9.120 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.891 -10.686 8.296 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.435 -8.214 9.280 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.431 -12.662 8.321 1.00 0.00 H new ATOM 0 HE2 PHE A 42 1.898 -10.187 9.305 1.00 0.00 H new ATOM 0 HZ PHE A 42 0.968 -12.416 8.822 1.00 0.00 H new ATOM 611 N TRP A 43 -2.486 -7.162 11.560 1.00 0.00 N ATOM 612 CA TRP A 43 -2.067 -7.031 12.951 1.00 0.00 C ATOM 613 C TRP A 43 -3.122 -7.599 13.893 1.00 0.00 C ATOM 614 O TRP A 43 -2.798 -8.302 14.851 1.00 0.00 O ATOM 615 CB TRP A 43 -1.801 -5.563 13.288 1.00 0.00 C ATOM 616 CG TRP A 43 -0.409 -5.119 12.955 1.00 0.00 C ATOM 617 CD1 TRP A 43 0.230 -5.258 11.756 1.00 0.00 C ATOM 618 CD2 TRP A 43 0.516 -4.467 13.832 1.00 0.00 C ATOM 619 NE1 TRP A 43 1.497 -4.731 11.835 1.00 0.00 N ATOM 620 CE2 TRP A 43 1.696 -4.239 13.098 1.00 0.00 C ATOM 621 CE3 TRP A 43 0.461 -4.052 15.165 1.00 0.00 C ATOM 622 CZ2 TRP A 43 2.810 -3.616 13.654 1.00 0.00 C ATOM 623 CZ3 TRP A 43 1.567 -3.434 15.716 1.00 0.00 C ATOM 624 CH2 TRP A 43 2.729 -3.220 14.962 1.00 0.00 C ATOM 0 H TRP A 43 -2.276 -6.351 10.978 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.146 -7.599 13.083 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.513 -4.939 12.747 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.981 -5.404 14.351 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.197 -5.715 10.876 1.00 0.00 H new ATOM 0 HE1 TRP A 43 2.178 -4.710 11.076 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.430 -4.211 15.754 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.706 -3.451 13.074 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.536 -3.110 16.746 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.577 -2.733 15.422 1.00 0.00 H new ATOM 635 N ARG A 44 -4.385 -7.291 13.616 1.00 0.00 N ATOM 636 CA ARG A 44 -5.487 -7.771 14.441 1.00 0.00 C ATOM 637 C ARG A 44 -5.683 -9.274 14.265 1.00 0.00 C ATOM 638 O ARG A 44 -5.963 -9.991 15.225 1.00 0.00 O ATOM 639 CB ARG A 44 -6.778 -7.032 14.084 1.00 0.00 C ATOM 640 CG ARG A 44 -6.685 -5.525 14.258 1.00 0.00 C ATOM 641 CD ARG A 44 -7.931 -4.827 13.738 1.00 0.00 C ATOM 642 NE ARG A 44 -7.696 -3.409 13.479 1.00 0.00 N ATOM 643 CZ ARG A 44 -8.657 -2.492 13.481 1.00 0.00 C ATOM 644 NH1 ARG A 44 -9.912 -2.842 13.729 1.00 0.00 N ATOM 645 NH2 ARG A 44 -8.364 -1.221 13.237 1.00 0.00 N ATOM 0 H ARG A 44 -4.670 -6.711 12.827 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.240 -7.574 15.484 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -7.040 -7.254 13.050 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -7.588 -7.412 14.706 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.547 -5.287 15.313 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -5.809 -5.150 13.729 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -8.263 -5.313 12.820 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -8.736 -4.934 14.464 1.00 0.00 H new ATOM 0 HE ARG A 44 -6.741 -3.106 13.286 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -10.141 -3.818 13.919 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -10.648 -2.136 13.730 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -7.400 -0.947 13.048 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -9.103 -0.518 13.239 1.00 0.00 H new ATOM 659 N GLY A 45 -5.535 -9.745 13.030 1.00 0.00 N ATOM 660 CA GLY A 45 -5.700 -11.159 12.750 1.00 0.00 C ATOM 661 C GLY A 45 -7.100 -11.497 12.279 1.00 0.00 C ATOM 662 O GLY A 45 -8.046 -11.497 13.068 1.00 0.00 O ATOM 0 H GLY A 45 -5.304 -9.172 12.219 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -4.981 -11.462 11.989 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.474 -11.733 13.649 1.00 0.00 H new ATOM 666 N HIS A 46 -7.235 -11.785 10.988 1.00 0.00 N ATOM 667 CA HIS A 46 -8.532 -12.125 10.412 1.00 0.00 C ATOM 668 C HIS A 46 -8.480 -13.487 9.726 1.00 0.00 C ATOM 669 O HIS A 46 -7.431 -13.910 9.243 1.00 0.00 O ATOM 670 CB HIS A 46 -8.966 -11.054 9.412 1.00 0.00 C ATOM 671 CG HIS A 46 -9.714 -9.917 10.039 1.00 0.00 C ATOM 672 ND1 HIS A 46 -9.681 -9.425 11.300 1.00 0.00 N flip ATOM 673 CD2 HIS A 46 -10.626 -9.145 9.351 1.00 0.00 C flip ATOM 674 CE1 HIS A 46 -10.564 -8.374 11.349 1.00 0.00 C flip ATOM 675 NE2 HIS A 46 -11.120 -8.226 10.161 1.00 0.00 N flip ATOM 0 H HIS A 46 -6.463 -11.790 10.321 1.00 0.00 H new ATOM 0 HA HIS A 46 -9.261 -12.172 11.221 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.084 -10.662 8.906 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -9.594 -11.514 8.649 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -9.108 -9.770 12.070 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -10.894 -9.272 8.313 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -10.770 -7.767 12.218 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -11.814 -7.521 9.911 1.00 0.00 H new ATOM 683 N ALA A 47 -9.621 -14.168 9.688 1.00 0.00 N ATOM 684 CA ALA A 47 -9.706 -15.481 9.060 1.00 0.00 C ATOM 685 C ALA A 47 -11.144 -15.988 9.040 1.00 0.00 C ATOM 686 O ALA A 47 -12.065 -15.289 9.461 1.00 0.00 O ATOM 687 CB ALA A 47 -8.806 -16.471 9.784 1.00 0.00 C ATOM 0 H ALA A 47 -10.499 -13.832 10.085 1.00 0.00 H new ATOM 0 HA ALA A 47 -9.368 -15.386 8.028 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -8.879 -17.447 9.305 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.774 -16.123 9.742 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.119 -16.553 10.825 1.00 0.00 H new ATOM 693 N GLY A 48 -11.330 -17.209 8.548 1.00 0.00 N ATOM 694 CA GLY A 48 -12.659 -17.788 8.481 1.00 0.00 C ATOM 695 C GLY A 48 -12.654 -19.185 7.893 1.00 0.00 C ATOM 696 O GLY A 48 -11.602 -19.710 7.532 1.00 0.00 O ATOM 0 H GLY A 48 -10.584 -17.808 8.194 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.089 -17.820 9.482 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -13.302 -17.146 7.879 1.00 0.00 H new ATOM 700 N GLY A 49 -13.835 -19.789 7.798 1.00 0.00 N ATOM 701 CA GLY A 49 -13.940 -21.129 7.250 1.00 0.00 C ATOM 702 C GLY A 49 -13.051 -21.332 6.040 1.00 0.00 C ATOM 703 O GLY A 49 -12.537 -22.428 5.815 1.00 0.00 O ATOM 0 H GLY A 49 -14.720 -19.375 8.090 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -13.673 -21.854 8.019 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -14.976 -21.325 6.973 1.00 0.00 H new ATOM 707 N SER A 50 -12.869 -20.274 5.256 1.00 0.00 N ATOM 708 CA SER A 50 -12.039 -20.343 4.059 1.00 0.00 C ATOM 709 C SER A 50 -10.577 -20.067 4.394 1.00 0.00 C ATOM 710 O SER A 50 -9.731 -20.959 4.317 1.00 0.00 O ATOM 711 CB SER A 50 -12.533 -19.341 3.013 1.00 0.00 C ATOM 712 OG SER A 50 -13.896 -19.565 2.696 1.00 0.00 O ATOM 0 H SER A 50 -13.285 -19.359 5.428 1.00 0.00 H new ATOM 0 HA SER A 50 -12.115 -21.351 3.651 1.00 0.00 H new ATOM 0 HB2 SER A 50 -12.406 -18.326 3.389 1.00 0.00 H new ATOM 0 HB3 SER A 50 -11.928 -19.425 2.110 1.00 0.00 H new ATOM 0 HG SER A 50 -14.188 -18.911 2.027 1.00 0.00 H new ATOM 718 N HIS A 51 -10.286 -18.824 4.767 1.00 0.00 N ATOM 719 CA HIS A 51 -8.926 -18.429 5.115 1.00 0.00 C ATOM 720 C HIS A 51 -8.544 -18.955 6.495 1.00 0.00 C ATOM 721 O HIS A 51 -9.342 -18.907 7.431 1.00 0.00 O ATOM 722 CB HIS A 51 -8.790 -16.907 5.081 1.00 0.00 C ATOM 723 CG HIS A 51 -7.423 -16.419 5.450 1.00 0.00 C ATOM 724 ND1 HIS A 51 -6.933 -15.963 6.626 1.00 0.00 N flip ATOM 725 CD2 HIS A 51 -6.378 -16.361 4.553 1.00 0.00 C flip ATOM 726 CE1 HIS A 51 -5.614 -15.642 6.421 1.00 0.00 C flip ATOM 727 NE2 HIS A 51 -5.303 -15.892 5.162 1.00 0.00 N flip ATOM 0 H HIS A 51 -10.974 -18.074 4.836 1.00 0.00 H new ATOM 0 HA HIS A 51 -8.249 -18.863 4.380 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.036 -16.551 4.081 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -9.519 -16.470 5.763 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -6.430 -16.653 3.515 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -4.940 -15.249 7.168 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -4.389 -15.748 4.733 1.00 0.00 H new ATOM 735 N SER A 52 -7.319 -19.458 6.613 1.00 0.00 N ATOM 736 CA SER A 52 -6.833 -19.997 7.878 1.00 0.00 C ATOM 737 C SER A 52 -5.873 -19.021 8.552 1.00 0.00 C ATOM 738 O SER A 52 -4.929 -18.535 7.931 1.00 0.00 O ATOM 739 CB SER A 52 -6.136 -21.340 7.650 1.00 0.00 C ATOM 740 OG SER A 52 -6.183 -22.144 8.815 1.00 0.00 O ATOM 0 H SER A 52 -6.645 -19.503 5.848 1.00 0.00 H new ATOM 0 HA SER A 52 -7.691 -20.147 8.534 1.00 0.00 H new ATOM 0 HB2 SER A 52 -6.614 -21.865 6.823 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.098 -21.170 7.363 1.00 0.00 H new ATOM 0 HG SER A 52 -5.732 -22.997 8.642 1.00 0.00 H new ATOM 746 N ASN A 53 -6.123 -18.740 9.826 1.00 0.00 N ATOM 747 CA ASN A 53 -5.282 -17.822 10.586 1.00 0.00 C ATOM 748 C ASN A 53 -3.805 -18.153 10.395 1.00 0.00 C ATOM 749 O ASN A 53 -2.942 -17.288 10.541 1.00 0.00 O ATOM 750 CB ASN A 53 -5.642 -17.879 12.072 1.00 0.00 C ATOM 751 CG ASN A 53 -4.687 -17.071 12.929 1.00 0.00 C ATOM 752 OD1 ASN A 53 -3.723 -17.606 13.478 1.00 0.00 O ATOM 753 ND2 ASN A 53 -4.951 -15.775 13.048 1.00 0.00 N ATOM 0 H ASN A 53 -6.901 -19.135 10.354 1.00 0.00 H new ATOM 0 HA ASN A 53 -5.460 -16.813 10.215 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -6.656 -17.505 12.212 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -5.636 -18.917 12.405 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -4.344 -15.181 13.612 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -5.761 -15.374 12.575 1.00 0.00 H new ATOM 760 N GLN A 54 -3.524 -19.410 10.068 1.00 0.00 N ATOM 761 CA GLN A 54 -2.151 -19.854 9.857 1.00 0.00 C ATOM 762 C GLN A 54 -1.692 -19.549 8.435 1.00 0.00 C ATOM 763 O GLN A 54 -0.802 -20.213 7.903 1.00 0.00 O ATOM 764 CB GLN A 54 -2.030 -21.354 10.134 1.00 0.00 C ATOM 765 CG GLN A 54 -0.637 -21.782 10.565 1.00 0.00 C ATOM 766 CD GLN A 54 -0.583 -23.231 11.008 1.00 0.00 C ATOM 767 OE1 GLN A 54 -0.632 -23.530 12.201 1.00 0.00 O ATOM 768 NE2 GLN A 54 -0.482 -24.141 10.046 1.00 0.00 N ATOM 0 H GLN A 54 -4.227 -20.138 9.944 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.509 -19.310 10.550 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.743 -21.630 10.911 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -2.309 -21.905 9.236 1.00 0.00 H new ATOM 0 HG2 GLN A 54 0.057 -21.633 9.738 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -0.301 -21.143 11.382 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -0.444 -23.849 9.069 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -0.442 -25.132 10.284 1.00 0.00 H new ATOM 777 N HIS A 55 -2.305 -18.540 7.824 1.00 0.00 N ATOM 778 CA HIS A 55 -1.959 -18.147 6.463 1.00 0.00 C ATOM 779 C HIS A 55 -1.166 -16.844 6.459 1.00 0.00 C ATOM 780 O HIS A 55 -1.640 -15.817 6.944 1.00 0.00 O ATOM 781 CB HIS A 55 -3.224 -17.991 5.618 1.00 0.00 C ATOM 782 CG HIS A 55 -3.764 -19.289 5.102 1.00 0.00 C ATOM 783 ND1 HIS A 55 -3.524 -20.564 5.488 1.00 0.00 N flip ATOM 784 CD2 HIS A 55 -4.664 -19.369 4.060 1.00 0.00 C flip ATOM 785 CE1 HIS A 55 -4.277 -21.382 4.683 1.00 0.00 C flip ATOM 786 NE2 HIS A 55 -4.957 -20.636 3.830 1.00 0.00 N flip ATOM 0 H HIS A 55 -3.044 -17.980 8.250 1.00 0.00 H new ATOM 0 HA HIS A 55 -1.337 -18.931 6.031 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -3.992 -17.500 6.216 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.009 -17.335 4.774 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -5.066 -18.527 3.517 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -4.309 -22.460 4.738 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -5.599 -20.980 3.116 1.00 0.00 H new ATOM 794 N GLN A 56 0.043 -16.894 5.909 1.00 0.00 N ATOM 795 CA GLN A 56 0.902 -15.718 5.844 1.00 0.00 C ATOM 796 C GLN A 56 0.474 -14.794 4.709 1.00 0.00 C ATOM 797 O GLN A 56 0.030 -15.252 3.657 1.00 0.00 O ATOM 798 CB GLN A 56 2.361 -16.135 5.656 1.00 0.00 C ATOM 799 CG GLN A 56 3.357 -15.149 6.245 1.00 0.00 C ATOM 800 CD GLN A 56 3.188 -14.972 7.741 1.00 0.00 C ATOM 801 OE1 GLN A 56 2.267 -14.294 8.197 1.00 0.00 O ATOM 802 NE2 GLN A 56 4.079 -15.583 8.514 1.00 0.00 N ATOM 0 H GLN A 56 0.450 -17.736 5.502 1.00 0.00 H new ATOM 0 HA GLN A 56 0.806 -15.176 6.785 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.513 -17.111 6.117 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.563 -16.250 4.591 1.00 0.00 H new ATOM 0 HG2 GLN A 56 4.370 -15.493 6.036 1.00 0.00 H new ATOM 0 HG3 GLN A 56 3.240 -14.183 5.753 1.00 0.00 H new ATOM 0 HE21 GLN A 56 4.826 -16.135 8.093 1.00 0.00 H new ATOM 0 HE22 GLN A 56 4.016 -15.500 9.529 1.00 0.00 H new ATOM 811 N MET A 57 0.610 -13.490 4.930 1.00 0.00 N ATOM 812 CA MET A 57 0.238 -12.502 3.925 1.00 0.00 C ATOM 813 C MET A 57 1.472 -11.787 3.383 1.00 0.00 C ATOM 814 O MET A 57 2.369 -11.414 4.140 1.00 0.00 O ATOM 815 CB MET A 57 -0.737 -11.483 4.516 1.00 0.00 C ATOM 816 CG MET A 57 -1.980 -12.113 5.124 1.00 0.00 C ATOM 817 SD MET A 57 -3.196 -10.888 5.645 1.00 0.00 S ATOM 818 CE MET A 57 -4.381 -10.996 4.307 1.00 0.00 C ATOM 0 H MET A 57 0.975 -13.094 5.796 1.00 0.00 H new ATOM 0 HA MET A 57 -0.249 -13.024 3.102 1.00 0.00 H new ATOM 0 HB2 MET A 57 -0.223 -10.902 5.281 1.00 0.00 H new ATOM 0 HB3 MET A 57 -1.038 -10.785 3.735 1.00 0.00 H new ATOM 0 HG2 MET A 57 -2.435 -12.784 4.396 1.00 0.00 H new ATOM 0 HG3 MET A 57 -1.692 -12.721 5.982 1.00 0.00 H new ATOM 0 HE1 MET A 57 -4.598 -9.996 3.932 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.967 -11.604 3.502 1.00 0.00 H new ATOM 0 HE3 MET A 57 -5.300 -11.454 4.671 1.00 0.00 H new ATOM 828 N LYS A 58 1.512 -11.598 2.068 1.00 0.00 N ATOM 829 CA LYS A 58 2.634 -10.926 1.425 1.00 0.00 C ATOM 830 C LYS A 58 2.338 -9.444 1.221 1.00 0.00 C ATOM 831 O LYS A 58 1.269 -9.077 0.734 1.00 0.00 O ATOM 832 CB LYS A 58 2.945 -11.585 0.078 1.00 0.00 C ATOM 833 CG LYS A 58 3.488 -12.998 0.203 1.00 0.00 C ATOM 834 CD LYS A 58 4.989 -13.000 0.441 1.00 0.00 C ATOM 835 CE LYS A 58 5.754 -12.656 -0.828 1.00 0.00 C ATOM 836 NZ LYS A 58 5.709 -13.765 -1.821 1.00 0.00 N ATOM 0 H LYS A 58 0.779 -11.901 1.427 1.00 0.00 H new ATOM 0 HA LYS A 58 3.502 -11.018 2.078 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.037 -11.606 -0.525 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.670 -10.972 -0.458 1.00 0.00 H new ATOM 0 HG2 LYS A 58 2.988 -13.510 1.025 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.262 -13.557 -0.705 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.236 -12.281 1.222 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.300 -13.981 0.800 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.334 -11.754 -1.272 1.00 0.00 H new ATOM 0 HE3 LYS A 58 6.792 -12.435 -0.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.423 -13.599 -2.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.908 -14.667 -1.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 4.765 -13.804 -2.255 1.00 0.00 H new ATOM 850 N GLU A 59 3.292 -8.598 1.596 1.00 0.00 N ATOM 851 CA GLU A 59 3.132 -7.155 1.453 1.00 0.00 C ATOM 852 C GLU A 59 3.570 -6.694 0.066 1.00 0.00 C ATOM 853 O GLU A 59 4.592 -7.141 -0.455 1.00 0.00 O ATOM 854 CB GLU A 59 3.939 -6.421 2.525 1.00 0.00 C ATOM 855 CG GLU A 59 3.694 -4.922 2.553 1.00 0.00 C ATOM 856 CD GLU A 59 4.572 -4.169 1.573 1.00 0.00 C ATOM 857 OE1 GLU A 59 5.780 -4.481 1.499 1.00 0.00 O ATOM 858 OE2 GLU A 59 4.054 -3.269 0.880 1.00 0.00 O ATOM 0 H GLU A 59 4.183 -8.886 2.001 1.00 0.00 H new ATOM 0 HA GLU A 59 2.075 -6.918 1.579 1.00 0.00 H new ATOM 0 HB2 GLU A 59 3.694 -6.839 3.502 1.00 0.00 H new ATOM 0 HB3 GLU A 59 5.000 -6.604 2.357 1.00 0.00 H new ATOM 0 HG2 GLU A 59 2.647 -4.724 2.323 1.00 0.00 H new ATOM 0 HG3 GLU A 59 3.875 -4.547 3.560 1.00 0.00 H new