USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 312 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 35 MET CE :methyl -127:sc= -0.0104 (180deg=-0.244) USER MOD Set 1.2: A 36 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 42 LYS NZ :NH3+ -127:sc= 0.305 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -24:sc= 0.0293 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 26 THR OG1 : rot 74:sc= 0.141 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -2.01! C(o=-2!,f=-5.3!) USER MOD Single : A 44 SER OG : rot 63:sc= 0.571 USER MOD Single : A 46 HIS : no HE2:sc= -8.23! C(o=-8.2!,f=-8.7!) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot -141:sc= 0.769 USER MOD Single : A 52 GLN : amide:sc= -1.47 K(o=-1.5,f=-7.2!) USER MOD Single : A 55 CYS SG : rot 85:sc= -1.35 USER MOD Single : A 58 HIS :FLIP no HD1:sc= -0.239 F(o=-1,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 272 N THR A 22 -3.515 -9.293 -4.384 1.00 0.00 N ATOM 273 CA THR A 22 -3.104 -9.724 -5.714 1.00 0.00 C ATOM 274 C THR A 22 -2.518 -8.565 -6.512 1.00 0.00 C ATOM 275 O THR A 22 -2.733 -7.400 -6.179 1.00 0.00 O ATOM 276 CB THR A 22 -4.285 -10.327 -6.499 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.301 -9.337 -6.693 1.00 0.00 O ATOM 278 CG2 THR A 22 -4.869 -11.523 -5.763 1.00 0.00 C ATOM 0 HA THR A 22 -2.340 -10.489 -5.576 1.00 0.00 H new ATOM 0 HB THR A 22 -3.915 -10.662 -7.468 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.227 -8.651 -5.997 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.701 -11.932 -6.336 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.101 -12.287 -5.643 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.224 -11.208 -4.782 1.00 0.00 H new ATOM 286 N GLU A 23 -1.777 -8.892 -7.566 1.00 0.00 N ATOM 287 CA GLU A 23 -1.160 -7.876 -8.410 1.00 0.00 C ATOM 288 C GLU A 23 -2.057 -6.647 -8.526 1.00 0.00 C ATOM 289 O GLU A 23 -1.593 -5.514 -8.394 1.00 0.00 O ATOM 290 CB GLU A 23 -0.872 -8.444 -9.802 1.00 0.00 C ATOM 291 CG GLU A 23 0.120 -7.618 -10.603 1.00 0.00 C ATOM 292 CD GLU A 23 0.851 -8.437 -11.649 1.00 0.00 C ATOM 293 OE1 GLU A 23 1.120 -9.629 -11.387 1.00 0.00 O ATOM 294 OE2 GLU A 23 1.155 -7.888 -12.728 1.00 0.00 O ATOM 0 H GLU A 23 -1.590 -9.852 -7.855 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.220 -7.576 -7.946 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.487 -9.459 -9.699 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -1.807 -8.513 -10.358 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.407 -6.798 -11.092 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.846 -7.171 -9.924 1.00 0.00 H new ATOM 301 N GLN A 24 -3.341 -6.880 -8.773 1.00 0.00 N ATOM 302 CA GLN A 24 -4.302 -5.792 -8.908 1.00 0.00 C ATOM 303 C GLN A 24 -4.412 -4.998 -7.610 1.00 0.00 C ATOM 304 O GLN A 24 -3.978 -3.850 -7.536 1.00 0.00 O ATOM 305 CB GLN A 24 -5.675 -6.341 -9.302 1.00 0.00 C ATOM 306 CG GLN A 24 -6.743 -5.268 -9.438 1.00 0.00 C ATOM 307 CD GLN A 24 -6.768 -4.641 -10.817 1.00 0.00 C ATOM 308 OE1 GLN A 24 -5.769 -4.089 -11.279 1.00 0.00 O ATOM 309 NE2 GLN A 24 -7.914 -4.722 -11.484 1.00 0.00 N ATOM 0 H GLN A 24 -3.740 -7.812 -8.884 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.947 -5.123 -9.692 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.586 -6.875 -10.248 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.995 -7.067 -8.555 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.719 -5.703 -9.223 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.569 -4.491 -8.693 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.717 -5.189 -11.063 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.991 -4.317 -12.417 1.00 0.00 H new ATOM 318 N GLU A 25 -4.996 -5.620 -6.590 1.00 0.00 N ATOM 319 CA GLU A 25 -5.163 -4.970 -5.295 1.00 0.00 C ATOM 320 C GLU A 25 -3.873 -4.280 -4.862 1.00 0.00 C ATOM 321 O GLU A 25 -3.860 -3.080 -4.583 1.00 0.00 O ATOM 322 CB GLU A 25 -5.587 -5.992 -4.238 1.00 0.00 C ATOM 323 CG GLU A 25 -7.061 -6.356 -4.300 1.00 0.00 C ATOM 324 CD GLU A 25 -7.965 -5.194 -3.933 1.00 0.00 C ATOM 325 OE1 GLU A 25 -8.261 -4.369 -4.822 1.00 0.00 O ATOM 326 OE2 GLU A 25 -8.375 -5.111 -2.756 1.00 0.00 O ATOM 0 H GLU A 25 -5.361 -6.571 -6.635 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.943 -4.215 -5.394 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.992 -6.897 -4.361 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.361 -5.594 -3.249 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.305 -6.698 -5.306 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -7.254 -7.189 -3.625 1.00 0.00 H new ATOM 333 N THR A 26 -2.788 -5.046 -4.807 1.00 0.00 N ATOM 334 CA THR A 26 -1.493 -4.510 -4.407 1.00 0.00 C ATOM 335 C THR A 26 -1.249 -3.140 -5.029 1.00 0.00 C ATOM 336 O THR A 26 -0.911 -2.182 -4.332 1.00 0.00 O ATOM 337 CB THR A 26 -0.345 -5.456 -4.809 1.00 0.00 C ATOM 338 OG1 THR A 26 -0.509 -6.726 -4.167 1.00 0.00 O ATOM 339 CG2 THR A 26 1.003 -4.861 -4.430 1.00 0.00 C ATOM 0 H THR A 26 -2.781 -6.040 -5.035 1.00 0.00 H new ATOM 0 HA THR A 26 -1.512 -4.415 -3.321 1.00 0.00 H new ATOM 0 HB THR A 26 -0.375 -5.590 -5.890 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.239 -7.218 -4.597 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.798 -5.546 -4.723 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.137 -3.908 -4.942 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.040 -4.702 -3.352 1.00 0.00 H new ATOM 347 N LEU A 27 -1.422 -3.053 -6.343 1.00 0.00 N ATOM 348 CA LEU A 27 -1.221 -1.798 -7.060 1.00 0.00 C ATOM 349 C LEU A 27 -2.208 -0.737 -6.586 1.00 0.00 C ATOM 350 O LEU A 27 -1.811 0.335 -6.127 1.00 0.00 O ATOM 351 CB LEU A 27 -1.375 -2.018 -8.566 1.00 0.00 C ATOM 352 CG LEU A 27 -0.292 -2.866 -9.234 1.00 0.00 C ATOM 353 CD1 LEU A 27 -0.718 -3.265 -10.638 1.00 0.00 C ATOM 354 CD2 LEU A 27 1.029 -2.112 -9.270 1.00 0.00 C ATOM 0 H LEU A 27 -1.701 -3.836 -6.934 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.210 -1.447 -6.852 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.341 -2.489 -8.747 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.399 -1.044 -9.055 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.154 -3.773 -8.646 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.065 -3.868 -11.098 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.640 -3.844 -10.588 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.885 -2.369 -11.236 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.788 -2.731 -9.749 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.905 -1.188 -9.834 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.341 -1.877 -8.253 1.00 0.00 H new ATOM 366 N LEU A 28 -3.496 -1.042 -6.698 1.00 0.00 N ATOM 367 CA LEU A 28 -4.542 -0.114 -6.279 1.00 0.00 C ATOM 368 C LEU A 28 -4.113 0.666 -5.041 1.00 0.00 C ATOM 369 O LEU A 28 -4.324 1.877 -4.952 1.00 0.00 O ATOM 370 CB LEU A 28 -5.839 -0.873 -5.993 1.00 0.00 C ATOM 371 CG LEU A 28 -6.666 -1.272 -7.216 1.00 0.00 C ATOM 372 CD1 LEU A 28 -7.658 -2.367 -6.855 1.00 0.00 C ATOM 373 CD2 LEU A 28 -7.390 -0.062 -7.789 1.00 0.00 C ATOM 0 H LEU A 28 -3.842 -1.924 -7.075 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.713 0.593 -7.091 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.592 -1.777 -5.435 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.461 -0.257 -5.343 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.989 -1.659 -7.978 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.238 -2.638 -7.737 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.118 -3.242 -6.492 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.330 -2.007 -6.076 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.973 -0.365 -8.659 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.055 0.355 -7.033 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.661 0.691 -8.086 1.00 0.00 H new ATOM 385 N LEU A 29 -3.507 -0.033 -4.087 1.00 0.00 N ATOM 386 CA LEU A 29 -3.046 0.595 -2.854 1.00 0.00 C ATOM 387 C LEU A 29 -2.066 1.725 -3.152 1.00 0.00 C ATOM 388 O LEU A 29 -2.290 2.873 -2.764 1.00 0.00 O ATOM 389 CB LEU A 29 -2.383 -0.444 -1.947 1.00 0.00 C ATOM 390 CG LEU A 29 -1.739 0.094 -0.669 1.00 0.00 C ATOM 391 CD1 LEU A 29 -2.764 0.176 0.452 1.00 0.00 C ATOM 392 CD2 LEU A 29 -0.563 -0.778 -0.255 1.00 0.00 C ATOM 0 H LEU A 29 -3.324 -1.035 -4.144 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.912 1.015 -2.343 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.133 -1.185 -1.668 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.619 -0.965 -2.523 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.367 1.099 -0.869 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.287 0.561 1.353 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.574 0.843 0.157 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.166 -0.817 0.650 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.118 -0.379 0.656 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.910 -1.795 -0.074 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.182 -0.785 -1.050 1.00 0.00 H new ATOM 404 N LEU A 30 -0.982 1.394 -3.844 1.00 0.00 N ATOM 405 CA LEU A 30 0.032 2.383 -4.197 1.00 0.00 C ATOM 406 C LEU A 30 -0.608 3.620 -4.819 1.00 0.00 C ATOM 407 O LEU A 30 -0.448 4.731 -4.315 1.00 0.00 O ATOM 408 CB LEU A 30 1.047 1.777 -5.168 1.00 0.00 C ATOM 409 CG LEU A 30 2.026 0.766 -4.570 1.00 0.00 C ATOM 410 CD1 LEU A 30 3.290 1.464 -4.093 1.00 0.00 C ATOM 411 CD2 LEU A 30 1.373 0.002 -3.428 1.00 0.00 C ATOM 0 H LEU A 30 -0.782 0.449 -4.172 1.00 0.00 H new ATOM 0 HA LEU A 30 0.546 2.683 -3.284 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.501 1.290 -5.976 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.621 2.588 -5.615 1.00 0.00 H new ATOM 0 HG LEU A 30 2.301 0.053 -5.347 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.975 0.728 -3.671 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.769 1.964 -4.935 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.034 2.200 -3.331 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.085 -0.713 -3.015 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.068 0.702 -2.650 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.498 -0.531 -3.800 1.00 0.00 H new ATOM 423 N GLU A 31 -1.332 3.418 -5.915 1.00 0.00 N ATOM 424 CA GLU A 31 -1.997 4.518 -6.604 1.00 0.00 C ATOM 425 C GLU A 31 -2.539 5.537 -5.605 1.00 0.00 C ATOM 426 O GLU A 31 -2.183 6.714 -5.648 1.00 0.00 O ATOM 427 CB GLU A 31 -3.135 3.989 -7.478 1.00 0.00 C ATOM 428 CG GLU A 31 -3.766 5.049 -8.365 1.00 0.00 C ATOM 429 CD GLU A 31 -2.911 5.384 -9.571 1.00 0.00 C ATOM 430 OE1 GLU A 31 -2.013 6.243 -9.443 1.00 0.00 O ATOM 431 OE2 GLU A 31 -3.139 4.787 -10.644 1.00 0.00 O ATOM 0 H GLU A 31 -1.473 2.504 -6.345 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.262 5.012 -7.239 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.755 3.182 -8.105 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.904 3.559 -6.837 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -4.743 4.701 -8.702 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.934 5.954 -7.781 1.00 0.00 H new ATOM 438 N ALA A 32 -3.403 5.075 -4.708 1.00 0.00 N ATOM 439 CA ALA A 32 -3.994 5.944 -3.698 1.00 0.00 C ATOM 440 C ALA A 32 -2.931 6.481 -2.745 1.00 0.00 C ATOM 441 O ALA A 32 -2.895 7.676 -2.448 1.00 0.00 O ATOM 442 CB ALA A 32 -5.071 5.198 -2.923 1.00 0.00 C ATOM 0 H ALA A 32 -3.710 4.103 -4.660 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.450 6.793 -4.208 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.503 5.860 -2.172 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.851 4.869 -3.609 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.631 4.330 -2.432 1.00 0.00 H new ATOM 448 N LEU A 33 -2.067 5.592 -2.269 1.00 0.00 N ATOM 449 CA LEU A 33 -1.002 5.976 -1.349 1.00 0.00 C ATOM 450 C LEU A 33 -0.258 7.205 -1.861 1.00 0.00 C ATOM 451 O LEU A 33 0.418 7.895 -1.098 1.00 0.00 O ATOM 452 CB LEU A 33 -0.023 4.816 -1.157 1.00 0.00 C ATOM 453 CG LEU A 33 -0.367 3.825 -0.044 1.00 0.00 C ATOM 454 CD1 LEU A 33 0.559 2.620 -0.098 1.00 0.00 C ATOM 455 CD2 LEU A 33 -0.287 4.502 1.316 1.00 0.00 C ATOM 0 H LEU A 33 -2.083 4.600 -2.505 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.456 6.222 -0.389 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.047 4.267 -2.096 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.965 5.230 -0.955 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.389 3.478 -0.195 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.300 1.926 0.701 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.451 2.121 -1.061 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.591 2.948 0.027 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.535 3.782 2.096 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.724 4.878 1.477 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.992 5.332 1.351 1.00 0.00 H new ATOM 467 N GLU A 34 -0.388 7.473 -3.156 1.00 0.00 N ATOM 468 CA GLU A 34 0.271 8.620 -3.769 1.00 0.00 C ATOM 469 C GLU A 34 -0.584 9.876 -3.633 1.00 0.00 C ATOM 470 O GLU A 34 -0.073 10.961 -3.357 1.00 0.00 O ATOM 471 CB GLU A 34 0.559 8.343 -5.246 1.00 0.00 C ATOM 472 CG GLU A 34 1.701 7.366 -5.471 1.00 0.00 C ATOM 473 CD GLU A 34 1.654 6.719 -6.842 1.00 0.00 C ATOM 474 OE1 GLU A 34 2.172 7.328 -7.802 1.00 0.00 O ATOM 475 OE2 GLU A 34 1.101 5.606 -6.954 1.00 0.00 O ATOM 0 H GLU A 34 -0.944 6.911 -3.801 1.00 0.00 H new ATOM 0 HA GLU A 34 1.214 8.785 -3.248 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -0.342 7.949 -5.716 1.00 0.00 H new ATOM 0 HB3 GLU A 34 0.793 9.284 -5.744 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.650 7.889 -5.352 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.667 6.590 -4.706 1.00 0.00 H new ATOM 482 N MET A 35 -1.889 9.720 -3.830 1.00 0.00 N ATOM 483 CA MET A 35 -2.816 10.841 -3.729 1.00 0.00 C ATOM 484 C MET A 35 -3.358 10.973 -2.309 1.00 0.00 C ATOM 485 O MET A 35 -3.208 12.015 -1.671 1.00 0.00 O ATOM 486 CB MET A 35 -3.973 10.664 -4.714 1.00 0.00 C ATOM 487 CG MET A 35 -3.540 10.690 -6.171 1.00 0.00 C ATOM 488 SD MET A 35 -4.928 10.531 -7.311 1.00 0.00 S ATOM 489 CE MET A 35 -5.396 8.823 -7.039 1.00 0.00 C ATOM 0 H MET A 35 -2.328 8.829 -4.060 1.00 0.00 H new ATOM 0 HA MET A 35 -2.272 11.753 -3.978 1.00 0.00 H new ATOM 0 HB2 MET A 35 -4.472 9.717 -4.509 1.00 0.00 H new ATOM 0 HB3 MET A 35 -4.706 11.454 -4.547 1.00 0.00 H new ATOM 0 HG2 MET A 35 -3.014 11.623 -6.373 1.00 0.00 H new ATOM 0 HG3 MET A 35 -2.833 9.880 -6.350 1.00 0.00 H new ATOM 0 HE1 MET A 35 -5.430 8.298 -7.994 1.00 0.00 H new ATOM 0 HE2 MET A 35 -4.664 8.345 -6.388 1.00 0.00 H new ATOM 0 HE3 MET A 35 -6.379 8.785 -6.570 1.00 0.00 H new ATOM 499 N TYR A 36 -3.988 9.910 -1.820 1.00 0.00 N ATOM 500 CA TYR A 36 -4.554 9.909 -0.477 1.00 0.00 C ATOM 501 C TYR A 36 -3.563 9.335 0.531 1.00 0.00 C ATOM 502 O TYR A 36 -3.952 8.698 1.510 1.00 0.00 O ATOM 503 CB TYR A 36 -5.852 9.100 -0.449 1.00 0.00 C ATOM 504 CG TYR A 36 -6.605 9.117 -1.760 1.00 0.00 C ATOM 505 CD1 TYR A 36 -6.651 10.265 -2.542 1.00 0.00 C ATOM 506 CD2 TYR A 36 -7.270 7.987 -2.217 1.00 0.00 C ATOM 507 CE1 TYR A 36 -7.338 10.286 -3.740 1.00 0.00 C ATOM 508 CE2 TYR A 36 -7.958 7.998 -3.415 1.00 0.00 C ATOM 509 CZ TYR A 36 -7.989 9.150 -4.173 1.00 0.00 C ATOM 510 OH TYR A 36 -8.675 9.166 -5.366 1.00 0.00 O ATOM 0 H TYR A 36 -4.119 9.039 -2.334 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.770 10.941 -0.200 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.621 8.068 -0.186 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.498 9.492 0.336 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.141 11.156 -2.207 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -7.249 7.084 -1.626 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -7.365 11.187 -4.334 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -8.469 7.110 -3.756 1.00 0.00 H new ATOM 0 HH TYR A 36 -9.076 8.286 -5.525 1.00 0.00 H new ATOM 520 N LYS A 37 -2.278 9.567 0.285 1.00 0.00 N ATOM 521 CA LYS A 37 -1.228 9.077 1.170 1.00 0.00 C ATOM 522 C LYS A 37 -1.682 9.114 2.626 1.00 0.00 C ATOM 523 O LYS A 37 -1.787 8.077 3.280 1.00 0.00 O ATOM 524 CB LYS A 37 0.043 9.912 0.999 1.00 0.00 C ATOM 525 CG LYS A 37 1.169 9.503 1.933 1.00 0.00 C ATOM 526 CD LYS A 37 2.394 10.382 1.746 1.00 0.00 C ATOM 527 CE LYS A 37 3.665 9.667 2.181 1.00 0.00 C ATOM 528 NZ LYS A 37 3.680 9.403 3.646 1.00 0.00 N ATOM 0 H LYS A 37 -1.938 10.092 -0.521 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.014 8.043 0.901 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.388 9.827 -0.032 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.196 10.962 1.169 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.828 9.568 2.966 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.435 8.462 1.750 1.00 0.00 H new ATOM 0 HD2 LYS A 37 2.479 10.672 0.699 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.276 11.300 2.322 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.754 8.724 1.641 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.532 10.271 1.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.562 8.915 3.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.621 10.304 4.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.868 8.805 3.899 1.00 0.00 H new ATOM 542 N ASP A 38 -1.952 10.315 3.126 1.00 0.00 N ATOM 543 CA ASP A 38 -2.397 10.488 4.503 1.00 0.00 C ATOM 544 C ASP A 38 -3.876 10.141 4.644 1.00 0.00 C ATOM 545 O ASP A 38 -4.266 9.392 5.540 1.00 0.00 O ATOM 546 CB ASP A 38 -2.152 11.925 4.965 1.00 0.00 C ATOM 547 CG ASP A 38 -2.499 12.944 3.898 1.00 0.00 C ATOM 548 OD1 ASP A 38 -1.741 13.051 2.911 1.00 0.00 O ATOM 549 OD2 ASP A 38 -3.529 13.634 4.049 1.00 0.00 O ATOM 0 H ASP A 38 -1.870 11.183 2.597 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.821 9.809 5.132 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -2.745 12.122 5.858 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -1.105 12.040 5.246 1.00 0.00 H new ATOM 554 N ASP A 39 -4.694 10.691 3.753 1.00 0.00 N ATOM 555 CA ASP A 39 -6.131 10.440 3.778 1.00 0.00 C ATOM 556 C ASP A 39 -6.427 8.958 3.572 1.00 0.00 C ATOM 557 O ASP A 39 -6.856 8.544 2.494 1.00 0.00 O ATOM 558 CB ASP A 39 -6.833 11.268 2.700 1.00 0.00 C ATOM 559 CG ASP A 39 -6.520 12.747 2.810 1.00 0.00 C ATOM 560 OD1 ASP A 39 -7.018 13.390 3.758 1.00 0.00 O ATOM 561 OD2 ASP A 39 -5.775 13.261 1.950 1.00 0.00 O ATOM 0 H ASP A 39 -4.387 11.313 3.005 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.510 10.735 4.756 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.532 10.908 1.716 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.910 11.121 2.777 1.00 0.00 H new ATOM 566 N TRP A 40 -6.194 8.163 4.610 1.00 0.00 N ATOM 567 CA TRP A 40 -6.435 6.726 4.542 1.00 0.00 C ATOM 568 C TRP A 40 -7.898 6.434 4.227 1.00 0.00 C ATOM 569 O TRP A 40 -8.213 5.450 3.559 1.00 0.00 O ATOM 570 CB TRP A 40 -6.042 6.060 5.862 1.00 0.00 C ATOM 571 CG TRP A 40 -4.580 6.174 6.172 1.00 0.00 C ATOM 572 CD1 TRP A 40 -3.998 7.017 7.074 1.00 0.00 C ATOM 573 CD2 TRP A 40 -3.517 5.420 5.580 1.00 0.00 C ATOM 574 NE1 TRP A 40 -2.636 6.833 7.078 1.00 0.00 N ATOM 575 CE2 TRP A 40 -2.316 5.858 6.171 1.00 0.00 C ATOM 576 CE3 TRP A 40 -3.463 4.416 4.609 1.00 0.00 C ATOM 577 CZ2 TRP A 40 -1.078 5.327 5.821 1.00 0.00 C ATOM 578 CZ3 TRP A 40 -2.233 3.890 4.263 1.00 0.00 C ATOM 579 CH2 TRP A 40 -1.054 4.345 4.868 1.00 0.00 C ATOM 0 H TRP A 40 -5.838 8.489 5.509 1.00 0.00 H new ATOM 0 HA TRP A 40 -5.821 6.317 3.739 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -6.614 6.511 6.673 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -6.317 5.006 5.825 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.529 7.724 7.693 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.971 7.340 7.662 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -4.366 4.058 4.138 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.168 5.678 6.285 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.179 3.115 3.513 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.108 3.913 4.577 1.00 0.00 H new ATOM 590 N ASN A 41 -8.787 7.295 4.711 1.00 0.00 N ATOM 591 CA ASN A 41 -10.217 7.128 4.480 1.00 0.00 C ATOM 592 C ASN A 41 -10.489 6.690 3.044 1.00 0.00 C ATOM 593 O ASN A 41 -11.151 5.680 2.805 1.00 0.00 O ATOM 594 CB ASN A 41 -10.959 8.433 4.776 1.00 0.00 C ATOM 595 CG ASN A 41 -10.873 9.421 3.629 1.00 0.00 C ATOM 596 OD1 ASN A 41 -9.793 9.910 3.296 1.00 0.00 O ATOM 597 ND2 ASN A 41 -12.013 9.718 3.017 1.00 0.00 N ATOM 0 H ASN A 41 -8.542 8.115 5.266 1.00 0.00 H new ATOM 0 HA ASN A 41 -10.580 6.351 5.153 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -12.006 8.213 4.984 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -10.544 8.888 5.675 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -12.017 10.375 2.237 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -12.885 9.289 3.327 1.00 0.00 H new ATOM 604 N LYS A 42 -9.973 7.458 2.090 1.00 0.00 N ATOM 605 CA LYS A 42 -10.157 7.150 0.676 1.00 0.00 C ATOM 606 C LYS A 42 -9.281 5.975 0.257 1.00 0.00 C ATOM 607 O LYS A 42 -9.678 5.156 -0.573 1.00 0.00 O ATOM 608 CB LYS A 42 -9.830 8.376 -0.180 1.00 0.00 C ATOM 609 CG LYS A 42 -11.038 9.242 -0.490 1.00 0.00 C ATOM 610 CD LYS A 42 -11.729 8.798 -1.768 1.00 0.00 C ATOM 611 CE LYS A 42 -11.163 9.513 -2.986 1.00 0.00 C ATOM 612 NZ LYS A 42 -11.821 9.069 -4.246 1.00 0.00 N ATOM 0 H LYS A 42 -9.424 8.298 2.270 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.200 6.875 0.522 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.083 8.980 0.336 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.381 8.045 -1.116 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -11.743 9.196 0.340 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -10.726 10.282 -0.586 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -11.613 7.721 -1.890 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -12.798 8.997 -1.693 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -11.293 10.589 -2.868 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -10.091 9.326 -3.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -11.096 8.771 -4.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -12.455 8.270 -4.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -12.372 9.855 -4.646 1.00 0.00 H new ATOM 626 N VAL A 43 -8.087 5.896 0.836 1.00 0.00 N ATOM 627 CA VAL A 43 -7.155 4.818 0.524 1.00 0.00 C ATOM 628 C VAL A 43 -7.837 3.458 0.617 1.00 0.00 C ATOM 629 O VAL A 43 -7.435 2.504 -0.048 1.00 0.00 O ATOM 630 CB VAL A 43 -5.940 4.836 1.470 1.00 0.00 C ATOM 631 CG1 VAL A 43 -5.103 3.579 1.288 1.00 0.00 C ATOM 632 CG2 VAL A 43 -5.101 6.084 1.235 1.00 0.00 C ATOM 0 H VAL A 43 -7.742 6.566 1.524 1.00 0.00 H new ATOM 0 HA VAL A 43 -6.813 4.981 -0.498 1.00 0.00 H new ATOM 0 HB VAL A 43 -6.302 4.857 2.498 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.249 3.609 1.965 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -5.711 2.702 1.510 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.749 3.524 0.259 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.247 6.081 1.912 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.747 6.096 0.204 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -5.707 6.970 1.421 1.00 0.00 H new ATOM 642 N SER A 44 -8.873 3.377 1.446 1.00 0.00 N ATOM 643 CA SER A 44 -9.610 2.132 1.629 1.00 0.00 C ATOM 644 C SER A 44 -10.582 1.902 0.476 1.00 0.00 C ATOM 645 O SER A 44 -10.608 0.827 -0.122 1.00 0.00 O ATOM 646 CB SER A 44 -10.371 2.155 2.956 1.00 0.00 C ATOM 647 OG SER A 44 -11.556 1.381 2.878 1.00 0.00 O ATOM 0 H SER A 44 -9.221 4.159 2.001 1.00 0.00 H new ATOM 0 HA SER A 44 -8.892 1.312 1.645 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.733 1.770 3.751 1.00 0.00 H new ATOM 0 HB3 SER A 44 -10.621 3.183 3.218 1.00 0.00 H new ATOM 0 HG SER A 44 -11.324 0.443 2.714 1.00 0.00 H new ATOM 653 N GLU A 45 -11.381 2.921 0.171 1.00 0.00 N ATOM 654 CA GLU A 45 -12.356 2.830 -0.909 1.00 0.00 C ATOM 655 C GLU A 45 -11.661 2.622 -2.252 1.00 0.00 C ATOM 656 O GLU A 45 -12.145 1.876 -3.105 1.00 0.00 O ATOM 657 CB GLU A 45 -13.216 4.094 -0.958 1.00 0.00 C ATOM 658 CG GLU A 45 -12.537 5.266 -1.646 1.00 0.00 C ATOM 659 CD GLU A 45 -13.506 6.380 -1.992 1.00 0.00 C ATOM 660 OE1 GLU A 45 -14.172 6.896 -1.070 1.00 0.00 O ATOM 661 OE2 GLU A 45 -13.599 6.735 -3.186 1.00 0.00 O ATOM 0 H GLU A 45 -11.372 3.818 0.657 1.00 0.00 H new ATOM 0 HA GLU A 45 -12.998 1.971 -0.714 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -14.148 3.869 -1.477 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -13.479 4.384 0.059 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -11.754 5.659 -0.998 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -12.051 4.916 -2.557 1.00 0.00 H new ATOM 668 N HIS A 46 -10.525 3.287 -2.434 1.00 0.00 N ATOM 669 CA HIS A 46 -9.763 3.176 -3.673 1.00 0.00 C ATOM 670 C HIS A 46 -9.490 1.714 -4.013 1.00 0.00 C ATOM 671 O HIS A 46 -9.643 1.295 -5.161 1.00 0.00 O ATOM 672 CB HIS A 46 -8.444 3.940 -3.555 1.00 0.00 C ATOM 673 CG HIS A 46 -7.557 3.790 -4.752 1.00 0.00 C ATOM 674 ND1 HIS A 46 -7.491 4.727 -5.762 1.00 0.00 N ATOM 675 CD2 HIS A 46 -6.694 2.806 -5.098 1.00 0.00 C ATOM 676 CE1 HIS A 46 -6.628 4.324 -6.677 1.00 0.00 C ATOM 677 NE2 HIS A 46 -6.129 3.161 -6.298 1.00 0.00 N ATOM 0 H HIS A 46 -10.111 3.909 -1.739 1.00 0.00 H new ATOM 0 HA HIS A 46 -10.356 3.613 -4.477 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.659 4.998 -3.402 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -7.910 3.592 -2.671 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -8.025 5.595 -5.797 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -6.488 1.908 -4.534 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.373 4.855 -7.582 1.00 0.00 H new ATOM 686 N VAL A 47 -9.084 0.943 -3.009 1.00 0.00 N ATOM 687 CA VAL A 47 -8.790 -0.471 -3.203 1.00 0.00 C ATOM 688 C VAL A 47 -10.043 -1.244 -3.599 1.00 0.00 C ATOM 689 O VAL A 47 -10.115 -1.813 -4.687 1.00 0.00 O ATOM 690 CB VAL A 47 -8.194 -1.100 -1.929 1.00 0.00 C ATOM 691 CG1 VAL A 47 -7.916 -2.580 -2.143 1.00 0.00 C ATOM 692 CG2 VAL A 47 -6.928 -0.365 -1.515 1.00 0.00 C ATOM 0 H VAL A 47 -8.951 1.274 -2.053 1.00 0.00 H new ATOM 0 HA VAL A 47 -8.058 -0.534 -4.008 1.00 0.00 H new ATOM 0 HB VAL A 47 -8.922 -1.005 -1.123 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -7.495 -3.007 -1.232 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -8.846 -3.093 -2.388 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -7.207 -2.702 -2.962 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -6.520 -0.822 -0.613 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -6.193 -0.426 -2.317 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -7.163 0.681 -1.317 1.00 0.00 H new ATOM 702 N GLY A 48 -11.029 -1.259 -2.708 1.00 0.00 N ATOM 703 CA GLY A 48 -12.267 -1.965 -2.983 1.00 0.00 C ATOM 704 C GLY A 48 -12.746 -2.779 -1.797 1.00 0.00 C ATOM 705 O GLY A 48 -13.659 -2.367 -1.081 1.00 0.00 O ATOM 0 H GLY A 48 -10.993 -0.795 -1.800 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.038 -1.246 -3.261 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -12.123 -2.625 -3.838 1.00 0.00 H new ATOM 709 N SER A 49 -12.131 -3.939 -1.590 1.00 0.00 N ATOM 710 CA SER A 49 -12.504 -4.815 -0.486 1.00 0.00 C ATOM 711 C SER A 49 -11.484 -4.728 0.645 1.00 0.00 C ATOM 712 O SER A 49 -10.978 -5.745 1.119 1.00 0.00 O ATOM 713 CB SER A 49 -12.620 -6.261 -0.973 1.00 0.00 C ATOM 714 OG SER A 49 -13.494 -6.357 -2.084 1.00 0.00 O ATOM 0 H SER A 49 -11.372 -4.294 -2.172 1.00 0.00 H new ATOM 0 HA SER A 49 -13.471 -4.488 -0.105 1.00 0.00 H new ATOM 0 HB2 SER A 49 -11.634 -6.635 -1.249 1.00 0.00 H new ATOM 0 HB3 SER A 49 -12.986 -6.892 -0.163 1.00 0.00 H new ATOM 0 HG SER A 49 -13.549 -7.291 -2.377 1.00 0.00 H new ATOM 720 N ARG A 50 -11.189 -3.505 1.074 1.00 0.00 N ATOM 721 CA ARG A 50 -10.229 -3.283 2.148 1.00 0.00 C ATOM 722 C ARG A 50 -10.686 -2.148 3.060 1.00 0.00 C ATOM 723 O ARG A 50 -11.684 -1.480 2.786 1.00 0.00 O ATOM 724 CB ARG A 50 -8.849 -2.964 1.571 1.00 0.00 C ATOM 725 CG ARG A 50 -8.159 -4.163 0.942 1.00 0.00 C ATOM 726 CD ARG A 50 -7.529 -5.059 1.997 1.00 0.00 C ATOM 727 NE ARG A 50 -8.463 -6.069 2.487 1.00 0.00 N ATOM 728 CZ ARG A 50 -8.084 -7.192 3.086 1.00 0.00 C ATOM 729 NH1 ARG A 50 -6.795 -7.447 3.269 1.00 0.00 N ATOM 730 NH2 ARG A 50 -8.994 -8.063 3.504 1.00 0.00 N ATOM 0 H ARG A 50 -11.601 -2.653 0.694 1.00 0.00 H new ATOM 0 HA ARG A 50 -10.165 -4.197 2.738 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.951 -2.180 0.821 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -8.216 -2.566 2.364 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.881 -4.736 0.360 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.391 -3.820 0.248 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.651 -5.550 1.578 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -7.184 -4.449 2.832 1.00 0.00 H new ATOM 0 HE ARG A 50 -9.462 -5.903 2.362 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -6.093 -6.780 2.949 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -6.506 -8.310 3.729 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -9.986 -7.870 3.365 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -8.701 -8.925 3.964 1.00 0.00 H new ATOM 744 N THR A 51 -9.950 -1.935 4.146 1.00 0.00 N ATOM 745 CA THR A 51 -10.280 -0.882 5.099 1.00 0.00 C ATOM 746 C THR A 51 -9.088 0.036 5.338 1.00 0.00 C ATOM 747 O THR A 51 -7.982 -0.232 4.868 1.00 0.00 O ATOM 748 CB THR A 51 -10.741 -1.469 6.447 1.00 0.00 C ATOM 749 OG1 THR A 51 -9.653 -2.150 7.082 1.00 0.00 O ATOM 750 CG2 THR A 51 -11.902 -2.431 6.249 1.00 0.00 C ATOM 0 H THR A 51 -9.121 -2.478 4.388 1.00 0.00 H new ATOM 0 HA THR A 51 -11.097 -0.306 4.664 1.00 0.00 H new ATOM 0 HB THR A 51 -11.075 -0.648 7.081 1.00 0.00 H new ATOM 0 HG1 THR A 51 -9.985 -2.964 7.515 1.00 0.00 H new ATOM 0 HG21 THR A 51 -12.210 -2.833 7.214 1.00 0.00 H new ATOM 0 HG22 THR A 51 -12.739 -1.902 5.792 1.00 0.00 H new ATOM 0 HG23 THR A 51 -11.590 -3.248 5.599 1.00 0.00 H new ATOM 758 N GLN A 52 -9.319 1.120 6.072 1.00 0.00 N ATOM 759 CA GLN A 52 -8.262 2.078 6.373 1.00 0.00 C ATOM 760 C GLN A 52 -7.072 1.387 7.030 1.00 0.00 C ATOM 761 O GLN A 52 -5.927 1.575 6.617 1.00 0.00 O ATOM 762 CB GLN A 52 -8.793 3.184 7.288 1.00 0.00 C ATOM 763 CG GLN A 52 -9.556 4.271 6.548 1.00 0.00 C ATOM 764 CD GLN A 52 -11.017 3.923 6.346 1.00 0.00 C ATOM 765 OE1 GLN A 52 -11.393 3.334 5.332 1.00 0.00 O ATOM 766 NE2 GLN A 52 -11.852 4.286 7.313 1.00 0.00 N ATOM 0 H GLN A 52 -10.228 1.356 6.469 1.00 0.00 H new ATOM 0 HA GLN A 52 -7.929 2.521 5.434 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -9.446 2.740 8.039 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -7.956 3.637 7.820 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -9.482 5.205 7.105 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -9.089 4.441 5.578 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -11.498 4.772 8.137 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -12.847 4.078 7.232 1.00 0.00 H new ATOM 775 N ASP A 53 -7.349 0.587 8.054 1.00 0.00 N ATOM 776 CA ASP A 53 -6.301 -0.133 8.767 1.00 0.00 C ATOM 777 C ASP A 53 -5.618 -1.145 7.852 1.00 0.00 C ATOM 778 O ASP A 53 -4.415 -1.062 7.608 1.00 0.00 O ATOM 779 CB ASP A 53 -6.882 -0.843 9.990 1.00 0.00 C ATOM 780 CG ASP A 53 -7.794 0.055 10.802 1.00 0.00 C ATOM 781 OD1 ASP A 53 -7.280 0.980 11.464 1.00 0.00 O ATOM 782 OD2 ASP A 53 -9.023 -0.167 10.776 1.00 0.00 O ATOM 0 H ASP A 53 -8.291 0.421 8.409 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.557 0.591 9.097 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -7.438 -1.723 9.666 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.067 -1.196 10.623 1.00 0.00 H new ATOM 787 N GLU A 54 -6.394 -2.101 7.352 1.00 0.00 N ATOM 788 CA GLU A 54 -5.863 -3.131 6.466 1.00 0.00 C ATOM 789 C GLU A 54 -4.895 -2.529 5.452 1.00 0.00 C ATOM 790 O GLU A 54 -3.792 -3.038 5.252 1.00 0.00 O ATOM 791 CB GLU A 54 -7.003 -3.846 5.738 1.00 0.00 C ATOM 792 CG GLU A 54 -7.744 -4.850 6.605 1.00 0.00 C ATOM 793 CD GLU A 54 -8.017 -4.326 8.001 1.00 0.00 C ATOM 794 OE1 GLU A 54 -7.044 -4.027 8.725 1.00 0.00 O ATOM 795 OE2 GLU A 54 -9.205 -4.214 8.370 1.00 0.00 O ATOM 0 H GLU A 54 -7.392 -2.184 7.545 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.321 -3.854 7.075 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.711 -3.103 5.371 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.600 -4.360 4.865 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -8.689 -5.109 6.127 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -7.159 -5.767 6.673 1.00 0.00 H new ATOM 802 N CYS A 55 -5.317 -1.443 4.813 1.00 0.00 N ATOM 803 CA CYS A 55 -4.489 -0.771 3.818 1.00 0.00 C ATOM 804 C CYS A 55 -3.132 -0.393 4.404 1.00 0.00 C ATOM 805 O CYS A 55 -2.089 -0.689 3.821 1.00 0.00 O ATOM 806 CB CYS A 55 -5.197 0.479 3.294 1.00 0.00 C ATOM 807 SG CYS A 55 -6.464 0.141 2.048 1.00 0.00 S ATOM 0 H CYS A 55 -6.227 -1.009 4.966 1.00 0.00 H new ATOM 0 HA CYS A 55 -4.327 -1.462 2.991 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.657 1.001 4.133 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -4.454 1.153 2.868 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.586 -0.148 2.637 1.00 0.00 H new ATOM 813 N ILE A 56 -3.155 0.262 5.559 1.00 0.00 N ATOM 814 CA ILE A 56 -1.927 0.681 6.224 1.00 0.00 C ATOM 815 C ILE A 56 -1.004 -0.507 6.473 1.00 0.00 C ATOM 816 O ILE A 56 0.191 -0.450 6.183 1.00 0.00 O ATOM 817 CB ILE A 56 -2.223 1.377 7.566 1.00 0.00 C ATOM 818 CG1 ILE A 56 -3.084 2.622 7.341 1.00 0.00 C ATOM 819 CG2 ILE A 56 -0.924 1.745 8.269 1.00 0.00 C ATOM 820 CD1 ILE A 56 -3.953 2.978 8.526 1.00 0.00 C ATOM 0 H ILE A 56 -4.010 0.514 6.054 1.00 0.00 H new ATOM 0 HA ILE A 56 -1.433 1.389 5.558 1.00 0.00 H new ATOM 0 HB ILE A 56 -2.776 0.686 8.203 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.434 3.466 7.111 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.719 2.462 6.470 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -1.149 2.236 9.216 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -0.344 0.842 8.458 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -0.348 2.421 7.638 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -4.535 3.870 8.295 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.628 2.150 8.744 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -3.323 3.171 9.394 1.00 0.00 H new ATOM 832 N LEU A 57 -1.567 -1.584 7.010 1.00 0.00 N ATOM 833 CA LEU A 57 -0.795 -2.788 7.297 1.00 0.00 C ATOM 834 C LEU A 57 -0.127 -3.320 6.033 1.00 0.00 C ATOM 835 O LEU A 57 1.099 -3.386 5.947 1.00 0.00 O ATOM 836 CB LEU A 57 -1.698 -3.864 7.902 1.00 0.00 C ATOM 837 CG LEU A 57 -2.534 -3.438 9.110 1.00 0.00 C ATOM 838 CD1 LEU A 57 -3.537 -4.522 9.474 1.00 0.00 C ATOM 839 CD2 LEU A 57 -1.634 -3.122 10.296 1.00 0.00 C ATOM 0 H LEU A 57 -2.555 -1.648 7.255 1.00 0.00 H new ATOM 0 HA LEU A 57 -0.017 -2.529 8.015 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.374 -4.221 7.125 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -1.076 -4.709 8.196 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.085 -2.535 8.846 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.123 -4.201 10.336 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.202 -4.701 8.629 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.006 -5.442 9.719 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.245 -2.821 11.147 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -1.056 -4.008 10.560 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -0.955 -2.311 10.032 1.00 0.00 H new ATOM 851 N HIS A 58 -0.942 -3.698 5.053 1.00 0.00 N ATOM 852 CA HIS A 58 -0.430 -4.222 3.792 1.00 0.00 C ATOM 853 C HIS A 58 0.673 -3.324 3.239 1.00 0.00 C ATOM 854 O HIS A 58 1.685 -3.808 2.733 1.00 0.00 O ATOM 855 CB HIS A 58 -1.561 -4.348 2.771 1.00 0.00 C ATOM 856 CG HIS A 58 -1.119 -4.905 1.453 1.00 0.00 C ATOM 857 ND1 HIS A 58 -1.224 -4.404 0.200 1.00 0.00 N flip ATOM 858 CD2 HIS A 58 -0.484 -6.123 1.325 1.00 0.00 C flip ATOM 859 CE1 HIS A 58 -0.656 -5.318 -0.653 1.00 0.00 C flip ATOM 860 NE2 HIS A 58 -0.217 -6.346 0.051 1.00 0.00 N flip ATOM 0 H HIS A 58 -1.959 -3.651 5.108 1.00 0.00 H new ATOM 0 HA HIS A 58 -0.010 -5.210 3.981 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.342 -4.988 3.183 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -2.005 -3.366 2.610 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -0.243 -6.790 2.139 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -0.580 -5.213 -1.725 1.00 0.00 H new ATOM 0 HE2 HIS A 58 0.249 -7.172 -0.325 1.00 0.00 H new ATOM 869 N PHE A 59 0.468 -2.015 3.337 1.00 0.00 N ATOM 870 CA PHE A 59 1.444 -1.049 2.845 1.00 0.00 C ATOM 871 C PHE A 59 2.794 -1.244 3.529 1.00 0.00 C ATOM 872 O PHE A 59 3.801 -1.515 2.873 1.00 0.00 O ATOM 873 CB PHE A 59 0.943 0.378 3.078 1.00 0.00 C ATOM 874 CG PHE A 59 2.023 1.416 2.974 1.00 0.00 C ATOM 875 CD1 PHE A 59 2.592 1.724 1.749 1.00 0.00 C ATOM 876 CD2 PHE A 59 2.470 2.084 4.103 1.00 0.00 C ATOM 877 CE1 PHE A 59 3.586 2.680 1.650 1.00 0.00 C ATOM 878 CE2 PHE A 59 3.464 3.041 4.010 1.00 0.00 C ATOM 879 CZ PHE A 59 4.023 3.338 2.783 1.00 0.00 C ATOM 0 H PHE A 59 -0.365 -1.598 3.753 1.00 0.00 H new ATOM 0 HA PHE A 59 1.572 -1.212 1.775 1.00 0.00 H new ATOM 0 HB2 PHE A 59 0.162 0.604 2.352 1.00 0.00 H new ATOM 0 HB3 PHE A 59 0.487 0.438 4.066 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.255 1.211 0.860 1.00 0.00 H new ATOM 0 HD2 PHE A 59 2.037 1.855 5.066 1.00 0.00 H new ATOM 0 HE1 PHE A 59 4.020 2.912 0.689 1.00 0.00 H new ATOM 0 HE2 PHE A 59 3.803 3.556 4.897 1.00 0.00 H new ATOM 0 HZ PHE A 59 4.801 4.084 2.709 1.00 0.00 H new ATOM 889 N LEU A 60 2.808 -1.104 4.849 1.00 0.00 N ATOM 890 CA LEU A 60 4.034 -1.263 5.623 1.00 0.00 C ATOM 891 C LEU A 60 4.832 -2.468 5.136 1.00 0.00 C ATOM 892 O LEU A 60 6.059 -2.418 5.048 1.00 0.00 O ATOM 893 CB LEU A 60 3.705 -1.422 7.109 1.00 0.00 C ATOM 894 CG LEU A 60 3.364 -0.136 7.862 1.00 0.00 C ATOM 895 CD1 LEU A 60 2.716 -0.456 9.200 1.00 0.00 C ATOM 896 CD2 LEU A 60 4.611 0.713 8.061 1.00 0.00 C ATOM 0 H LEU A 60 1.984 -0.880 5.407 1.00 0.00 H new ATOM 0 HA LEU A 60 4.641 -0.368 5.485 1.00 0.00 H new ATOM 0 HB2 LEU A 60 2.863 -2.108 7.203 1.00 0.00 H new ATOM 0 HB3 LEU A 60 4.556 -1.892 7.601 1.00 0.00 H new ATOM 0 HG LEU A 60 2.653 0.434 7.264 1.00 0.00 H new ATOM 0 HD11 LEU A 60 2.481 0.472 9.721 1.00 0.00 H new ATOM 0 HD12 LEU A 60 1.799 -1.022 9.034 1.00 0.00 H new ATOM 0 HD13 LEU A 60 3.403 -1.048 9.805 1.00 0.00 H new ATOM 0 HD21 LEU A 60 4.349 1.624 8.599 1.00 0.00 H new ATOM 0 HD22 LEU A 60 5.346 0.151 8.637 1.00 0.00 H new ATOM 0 HD23 LEU A 60 5.033 0.973 7.090 1.00 0.00 H new