USER MOD reduce.3.24.130724 H: found=0, std=0, add=565, rem=0, adj=30 USER MOD reduce.3.24.130724 removed 563 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 26 TYR OH : rot 3:sc= 1.06 USER MOD Set 1.2: A 101 GLN :FLIP amide:sc= 1.05 F(o=-1.5,f=2.1) USER MOD Set 2.1: A 60 THR OG1 : rot 180:sc= -0.289! USER MOD Set 2.2: A 61 THR OG1 : rot 180:sc= 0.2 USER MOD Set 3.1: A 57 HIS :FLIP no HD1:sc= -6.6! C(o=-8.6!,f=-5.8!) USER MOD Set 3.2: A 86 TYR OH : rot -95:sc= 0.762 USER MOD Single : A 27 HIS : no HD1:sc= -0.456 X(o=-0.46,f=-0.0056) USER MOD Single : A 31 GLN : amide:sc= -0.042 K(o=-0.042,f=-1.8!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 2:sc= -0.845 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0.168 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 16:sc= -1.18 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.188 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -7.78! C(o=-7.8!,f=-10!) USER MOD Single : A 48 SER OG : rot 180:sc= -2.31! USER MOD Single : A 50 SER OG : rot -43:sc= 0.503 USER MOD Single : A 51 SER OG : rot -18:sc= -3.33! USER MOD Single : A 52 MET CE :methyl -170:sc= -22.1! (180deg=-22.3!) USER MOD Single : A 53 THR OG1 : rot 160:sc= -2.44! USER MOD Single : A 55 HIS : no HD1:sc= -2.56! C(o=-2.6!,f=-9.6!) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN :FLIP amide:sc= -1.04 F(o=-2.7,f=-1) USER MOD Single : A 70 THR OG1 : rot 103:sc= 0.23 USER MOD Single : A 72 ASN : amide:sc= -22.5! C(o=-22!,f=-26!) USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 76 ASN :FLIP amide:sc= -2.24! F(o=-3.4,f=-2.2!) USER MOD Single : A 82 SER OG : rot 180:sc= -0.917 USER MOD Single : A 87 THR OG1 : rot 94:sc= -1.27 USER MOD Single : A 88 MET CE :methyl -134:sc= -0.709 (180deg=-2.58!) USER MOD Single : A 91 ASN : amide:sc= -7.46! C(o=-7.5!,f=-18!) USER MOD Single : A 96 TYR OH : rot 180:sc= -0.908 USER MOD Single : A 98 ASN : amide:sc= -2.73! C(o=-2.7!,f=-7.1!) USER MOD Single : A 100 THR OG1 : rot -108:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 358 N ASP A 24 -0.482 7.429 -1.224 1.00 0.00 N ATOM 359 CA ASP A 24 -1.594 6.618 -0.651 1.00 0.00 C ATOM 360 C ASP A 24 -2.947 7.190 -1.084 1.00 0.00 C ATOM 361 O ASP A 24 -3.351 8.250 -0.649 1.00 0.00 O ATOM 362 CB ASP A 24 -1.426 6.731 0.864 1.00 0.00 C ATOM 363 CG ASP A 24 -1.495 8.203 1.277 1.00 0.00 C ATOM 364 OD1 ASP A 24 -1.267 9.047 0.427 1.00 0.00 O ATOM 365 OD2 ASP A 24 -1.775 8.460 2.437 1.00 0.00 O ATOM 0 HA ASP A 24 -1.565 5.582 -0.990 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.207 6.163 1.370 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -0.471 6.301 1.168 1.00 0.00 H new ATOM 370 N CYS A 25 -3.651 6.495 -1.935 1.00 0.00 N ATOM 371 CA CYS A 25 -4.982 7.003 -2.391 1.00 0.00 C ATOM 372 C CYS A 25 -5.828 5.875 -2.979 1.00 0.00 C ATOM 373 O CYS A 25 -5.321 4.906 -3.508 1.00 0.00 O ATOM 374 CB CYS A 25 -4.676 8.032 -3.470 1.00 0.00 C ATOM 375 SG CYS A 25 -5.777 9.453 -3.286 1.00 0.00 S ATOM 0 H CYS A 25 -3.366 5.601 -2.335 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.547 7.426 -1.561 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.637 8.353 -3.396 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.803 7.587 -4.457 1.00 0.00 H new ATOM 380 N TYR A 26 -7.118 6.012 -2.902 1.00 0.00 N ATOM 381 CA TYR A 26 -8.024 4.972 -3.466 1.00 0.00 C ATOM 382 C TYR A 26 -9.408 5.574 -3.706 1.00 0.00 C ATOM 383 O TYR A 26 -9.810 6.509 -3.042 1.00 0.00 O ATOM 384 CB TYR A 26 -8.090 3.867 -2.411 1.00 0.00 C ATOM 385 CG TYR A 26 -8.927 4.324 -1.239 1.00 0.00 C ATOM 386 CD1 TYR A 26 -10.323 4.358 -1.345 1.00 0.00 C ATOM 387 CD2 TYR A 26 -8.307 4.710 -0.046 1.00 0.00 C ATOM 388 CE1 TYR A 26 -11.096 4.777 -0.256 1.00 0.00 C ATOM 389 CE2 TYR A 26 -9.080 5.128 1.043 1.00 0.00 C ATOM 390 CZ TYR A 26 -10.475 5.162 0.938 1.00 0.00 C ATOM 391 OH TYR A 26 -11.238 5.573 2.012 1.00 0.00 O ATOM 0 H TYR A 26 -7.591 6.806 -2.469 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.667 4.585 -4.421 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -8.518 2.963 -2.845 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -7.085 3.613 -2.074 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -10.803 4.061 -2.266 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.230 4.685 0.035 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -12.173 4.803 -0.337 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -8.600 5.424 1.964 1.00 0.00 H new ATOM 0 HH TYR A 26 -12.189 5.490 1.789 1.00 0.00 H new ATOM 401 N HIS A 27 -10.144 5.051 -4.644 1.00 0.00 N ATOM 402 CA HIS A 27 -11.499 5.606 -4.905 1.00 0.00 C ATOM 403 C HIS A 27 -12.564 4.678 -4.316 1.00 0.00 C ATOM 404 O HIS A 27 -12.392 3.476 -4.265 1.00 0.00 O ATOM 405 CB HIS A 27 -11.619 5.668 -6.427 1.00 0.00 C ATOM 406 CG HIS A 27 -12.840 6.463 -6.797 1.00 0.00 C ATOM 407 ND1 HIS A 27 -12.760 7.759 -7.280 1.00 0.00 N ATOM 408 CD2 HIS A 27 -14.177 6.160 -6.755 1.00 0.00 C ATOM 409 CE1 HIS A 27 -14.016 8.185 -7.508 1.00 0.00 C ATOM 410 NE2 HIS A 27 -14.919 7.249 -7.204 1.00 0.00 N ATOM 0 H HIS A 27 -9.869 4.269 -5.238 1.00 0.00 H new ATOM 0 HA HIS A 27 -11.642 6.586 -4.450 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -10.728 6.128 -6.855 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -11.688 4.661 -6.839 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -14.591 5.219 -6.424 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -14.264 9.164 -7.890 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -15.934 7.317 -7.284 1.00 0.00 H new ATOM 418 N GLY A 28 -13.660 5.223 -3.865 1.00 0.00 N ATOM 419 CA GLY A 28 -14.727 4.366 -3.276 1.00 0.00 C ATOM 420 C GLY A 28 -14.245 3.813 -1.937 1.00 0.00 C ATOM 421 O GLY A 28 -14.150 4.525 -0.957 1.00 0.00 O ATOM 0 H GLY A 28 -13.863 6.223 -3.879 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -15.640 4.945 -3.136 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -14.969 3.548 -3.955 1.00 0.00 H new ATOM 425 N ASP A 29 -13.929 2.549 -1.890 1.00 0.00 N ATOM 426 CA ASP A 29 -13.440 1.949 -0.617 1.00 0.00 C ATOM 427 C ASP A 29 -12.360 0.925 -0.918 1.00 0.00 C ATOM 428 O ASP A 29 -12.425 -0.212 -0.495 1.00 0.00 O ATOM 429 CB ASP A 29 -14.662 1.284 0.019 1.00 0.00 C ATOM 430 CG ASP A 29 -15.193 2.165 1.151 1.00 0.00 C ATOM 431 OD1 ASP A 29 -14.388 2.822 1.792 1.00 0.00 O ATOM 432 OD2 ASP A 29 -16.395 2.169 1.358 1.00 0.00 O ATOM 0 H ASP A 29 -13.988 1.905 -2.679 1.00 0.00 H new ATOM 0 HA ASP A 29 -13.003 2.691 0.052 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -15.438 1.132 -0.731 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -14.394 0.300 0.405 1.00 0.00 H new ATOM 437 N GLY A 30 -11.377 1.316 -1.677 1.00 0.00 N ATOM 438 CA GLY A 30 -10.305 0.358 -2.041 1.00 0.00 C ATOM 439 C GLY A 30 -10.838 -0.553 -3.144 1.00 0.00 C ATOM 440 O GLY A 30 -10.129 -1.380 -3.681 1.00 0.00 O ATOM 0 H GLY A 30 -11.271 2.256 -2.059 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.418 0.891 -2.383 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.008 -0.230 -1.172 1.00 0.00 H new ATOM 444 N GLN A 31 -12.093 -0.402 -3.489 1.00 0.00 N ATOM 445 CA GLN A 31 -12.675 -1.259 -4.562 1.00 0.00 C ATOM 446 C GLN A 31 -12.207 -0.764 -5.933 1.00 0.00 C ATOM 447 O GLN A 31 -12.304 0.406 -6.246 1.00 0.00 O ATOM 448 CB GLN A 31 -14.190 -1.104 -4.422 1.00 0.00 C ATOM 449 CG GLN A 31 -14.771 -2.353 -3.757 1.00 0.00 C ATOM 450 CD GLN A 31 -16.272 -2.431 -4.042 1.00 0.00 C ATOM 451 OE1 GLN A 31 -16.840 -1.525 -4.619 1.00 0.00 O ATOM 452 NE2 GLN A 31 -16.944 -3.482 -3.660 1.00 0.00 N ATOM 0 H GLN A 31 -12.735 0.274 -3.075 1.00 0.00 H new ATOM 0 HA GLN A 31 -12.368 -2.301 -4.474 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -14.423 -0.221 -3.827 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -14.643 -0.957 -5.402 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -14.271 -3.245 -4.135 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -14.595 -2.321 -2.682 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -16.468 -4.243 -3.176 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -17.945 -3.543 -3.846 1.00 0.00 H new ATOM 461 N SER A 32 -11.698 -1.644 -6.750 1.00 0.00 N ATOM 462 CA SER A 32 -11.221 -1.220 -8.098 1.00 0.00 C ATOM 463 C SER A 32 -9.994 -0.312 -7.962 1.00 0.00 C ATOM 464 O SER A 32 -9.719 0.504 -8.819 1.00 0.00 O ATOM 465 CB SER A 32 -12.391 -0.450 -8.710 1.00 0.00 C ATOM 466 OG SER A 32 -12.328 -0.546 -10.126 1.00 0.00 O ATOM 0 H SER A 32 -11.591 -2.637 -6.544 1.00 0.00 H new ATOM 0 HA SER A 32 -10.924 -2.067 -8.716 1.00 0.00 H new ATOM 0 HB2 SER A 32 -13.336 -0.855 -8.348 1.00 0.00 H new ATOM 0 HB3 SER A 32 -12.354 0.595 -8.403 1.00 0.00 H new ATOM 0 HG SER A 32 -13.078 -0.054 -10.521 1.00 0.00 H new ATOM 472 N TYR A 33 -9.258 -0.446 -6.890 1.00 0.00 N ATOM 473 CA TYR A 33 -8.050 0.411 -6.696 1.00 0.00 C ATOM 474 C TYR A 33 -7.286 0.566 -8.014 1.00 0.00 C ATOM 475 O TYR A 33 -6.607 1.548 -8.236 1.00 0.00 O ATOM 476 CB TYR A 33 -7.194 -0.331 -5.667 1.00 0.00 C ATOM 477 CG TYR A 33 -5.830 0.312 -5.593 1.00 0.00 C ATOM 478 CD1 TYR A 33 -5.694 1.605 -5.074 1.00 0.00 C ATOM 479 CD2 TYR A 33 -4.700 -0.382 -6.047 1.00 0.00 C ATOM 480 CE1 TYR A 33 -4.432 2.205 -5.007 1.00 0.00 C ATOM 481 CE2 TYR A 33 -3.437 0.219 -5.980 1.00 0.00 C ATOM 482 CZ TYR A 33 -3.303 1.512 -5.460 1.00 0.00 C ATOM 483 OH TYR A 33 -2.058 2.105 -5.394 1.00 0.00 O ATOM 0 H TYR A 33 -9.441 -1.112 -6.140 1.00 0.00 H new ATOM 0 HA TYR A 33 -8.312 1.415 -6.362 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -7.675 -0.303 -4.689 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -7.099 -1.381 -5.946 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -6.565 2.140 -4.725 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -4.803 -1.379 -6.448 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.329 3.202 -4.606 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.566 -0.315 -6.330 1.00 0.00 H new ATOM 0 HH TYR A 33 -2.138 2.989 -4.980 1.00 0.00 H new ATOM 493 N ARG A 34 -7.392 -0.395 -8.890 1.00 0.00 N ATOM 494 CA ARG A 34 -6.671 -0.298 -10.192 1.00 0.00 C ATOM 495 C ARG A 34 -5.210 0.092 -9.959 1.00 0.00 C ATOM 496 O ARG A 34 -4.838 1.243 -10.076 1.00 0.00 O ATOM 497 CB ARG A 34 -7.400 0.800 -10.966 1.00 0.00 C ATOM 498 CG ARG A 34 -7.585 0.364 -12.420 1.00 0.00 C ATOM 499 CD ARG A 34 -8.454 1.387 -13.153 1.00 0.00 C ATOM 500 NE ARG A 34 -7.489 2.309 -13.811 1.00 0.00 N ATOM 501 CZ ARG A 34 -7.844 2.973 -14.876 1.00 0.00 C ATOM 502 NH1 ARG A 34 -8.898 3.742 -14.845 1.00 0.00 N ATOM 503 NH2 ARG A 34 -7.147 2.867 -15.973 1.00 0.00 N ATOM 0 H ARG A 34 -7.946 -1.242 -8.762 1.00 0.00 H new ATOM 0 HA ARG A 34 -6.665 -1.244 -10.733 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.369 0.999 -10.509 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -6.831 1.729 -10.923 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -6.616 0.277 -12.911 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -8.052 -0.620 -12.459 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -9.100 0.903 -13.885 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.103 1.923 -12.460 1.00 0.00 H new ATOM 0 HE ARG A 34 -6.550 2.422 -13.429 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -9.444 3.824 -13.988 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -9.175 4.261 -15.678 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -6.324 2.265 -15.998 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -7.425 3.386 -16.806 1.00 0.00 H new ATOM 517 N GLY A 35 -4.378 -0.857 -9.629 1.00 0.00 N ATOM 518 CA GLY A 35 -2.944 -0.538 -9.388 1.00 0.00 C ATOM 519 C GLY A 35 -2.283 -1.695 -8.641 1.00 0.00 C ATOM 520 O GLY A 35 -2.866 -2.746 -8.461 1.00 0.00 O ATOM 0 H GLY A 35 -4.630 -1.839 -9.516 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.435 -0.365 -10.336 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -2.857 0.380 -8.807 1.00 0.00 H new ATOM 524 N SER A 36 -1.069 -1.512 -8.202 1.00 0.00 N ATOM 525 CA SER A 36 -0.371 -2.603 -7.466 1.00 0.00 C ATOM 526 C SER A 36 0.246 -2.058 -6.176 1.00 0.00 C ATOM 527 O SER A 36 1.449 -2.053 -6.006 1.00 0.00 O ATOM 528 CB SER A 36 0.721 -3.085 -8.420 1.00 0.00 C ATOM 529 OG SER A 36 1.434 -1.964 -8.930 1.00 0.00 O ATOM 0 H SER A 36 -0.530 -0.654 -8.321 1.00 0.00 H new ATOM 0 HA SER A 36 -1.047 -3.408 -7.179 1.00 0.00 H new ATOM 0 HB2 SER A 36 1.403 -3.757 -7.899 1.00 0.00 H new ATOM 0 HB3 SER A 36 0.279 -3.652 -9.239 1.00 0.00 H new ATOM 0 HG SER A 36 2.136 -2.273 -9.541 1.00 0.00 H new ATOM 535 N PHE A 37 -0.568 -1.599 -5.264 1.00 0.00 N ATOM 536 CA PHE A 37 -0.020 -1.057 -3.990 1.00 0.00 C ATOM 537 C PHE A 37 0.448 -2.196 -3.093 1.00 0.00 C ATOM 538 O PHE A 37 -0.107 -2.442 -2.041 1.00 0.00 O ATOM 539 CB PHE A 37 -1.171 -0.296 -3.333 1.00 0.00 C ATOM 540 CG PHE A 37 -0.602 0.699 -2.350 1.00 0.00 C ATOM 541 CD1 PHE A 37 -0.203 0.275 -1.077 1.00 0.00 C ATOM 542 CD2 PHE A 37 -0.467 2.044 -2.713 1.00 0.00 C ATOM 543 CE1 PHE A 37 0.332 1.195 -0.168 1.00 0.00 C ATOM 544 CE2 PHE A 37 0.069 2.964 -1.805 1.00 0.00 C ATOM 545 CZ PHE A 37 0.468 2.540 -0.532 1.00 0.00 C ATOM 0 H PHE A 37 -1.584 -1.576 -5.346 1.00 0.00 H new ATOM 0 HA PHE A 37 0.839 -0.409 -4.162 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.763 0.218 -4.090 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -1.839 -0.990 -2.823 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.308 -0.763 -0.796 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.777 2.372 -3.694 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.640 0.867 0.814 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.175 4.001 -2.086 1.00 0.00 H new ATOM 0 HZ PHE A 37 0.881 3.250 0.169 1.00 0.00 H new ATOM 555 N SER A 38 1.470 -2.891 -3.498 1.00 0.00 N ATOM 556 CA SER A 38 1.988 -4.015 -2.675 1.00 0.00 C ATOM 557 C SER A 38 2.644 -3.507 -1.377 1.00 0.00 C ATOM 558 O SER A 38 3.702 -3.967 -0.996 1.00 0.00 O ATOM 559 CB SER A 38 3.034 -4.680 -3.568 1.00 0.00 C ATOM 560 OG SER A 38 3.535 -3.725 -4.494 1.00 0.00 O ATOM 0 H SER A 38 1.973 -2.728 -4.370 1.00 0.00 H new ATOM 0 HA SER A 38 1.193 -4.694 -2.366 1.00 0.00 H new ATOM 0 HB2 SER A 38 3.848 -5.077 -2.961 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.592 -5.523 -4.100 1.00 0.00 H new ATOM 0 HG SER A 38 4.208 -4.147 -5.068 1.00 0.00 H new ATOM 566 N THR A 39 2.032 -2.577 -0.685 1.00 0.00 N ATOM 567 CA THR A 39 2.640 -2.074 0.583 1.00 0.00 C ATOM 568 C THR A 39 1.566 -1.966 1.675 1.00 0.00 C ATOM 569 O THR A 39 0.412 -1.713 1.396 1.00 0.00 O ATOM 570 CB THR A 39 3.199 -0.693 0.233 1.00 0.00 C ATOM 571 OG1 THR A 39 4.344 -0.847 -0.594 1.00 0.00 O ATOM 572 CG2 THR A 39 3.590 0.046 1.515 1.00 0.00 C ATOM 0 H THR A 39 1.143 -2.148 -0.942 1.00 0.00 H new ATOM 0 HA THR A 39 3.415 -2.738 0.966 1.00 0.00 H new ATOM 0 HB THR A 39 2.439 -0.117 -0.295 1.00 0.00 H new ATOM 0 HG1 THR A 39 4.704 0.036 -0.822 1.00 0.00 H new ATOM 0 HG21 THR A 39 3.988 1.029 1.262 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.712 0.163 2.150 1.00 0.00 H new ATOM 0 HG23 THR A 39 4.350 -0.526 2.048 1.00 0.00 H new ATOM 580 N THR A 40 1.936 -2.161 2.914 1.00 0.00 N ATOM 581 CA THR A 40 0.931 -2.074 4.016 1.00 0.00 C ATOM 582 C THR A 40 0.869 -0.651 4.578 1.00 0.00 C ATOM 583 O THR A 40 1.669 0.198 4.238 1.00 0.00 O ATOM 584 CB THR A 40 1.428 -3.044 5.094 1.00 0.00 C ATOM 585 OG1 THR A 40 2.784 -2.754 5.398 1.00 0.00 O ATOM 586 CG2 THR A 40 1.315 -4.486 4.595 1.00 0.00 C ATOM 0 H THR A 40 2.888 -2.376 3.210 1.00 0.00 H new ATOM 0 HA THR A 40 -0.071 -2.324 3.667 1.00 0.00 H new ATOM 0 HB THR A 40 0.816 -2.928 5.989 1.00 0.00 H new ATOM 0 HG1 THR A 40 3.014 -1.866 5.053 1.00 0.00 H new ATOM 0 HG21 THR A 40 1.671 -5.167 5.368 1.00 0.00 H new ATOM 0 HG22 THR A 40 0.274 -4.711 4.364 1.00 0.00 H new ATOM 0 HG23 THR A 40 1.920 -4.609 3.697 1.00 0.00 H new ATOM 594 N VAL A 41 -0.076 -0.390 5.440 1.00 0.00 N ATOM 595 CA VAL A 41 -0.194 0.972 6.034 1.00 0.00 C ATOM 596 C VAL A 41 1.067 1.303 6.838 1.00 0.00 C ATOM 597 O VAL A 41 1.680 2.335 6.653 1.00 0.00 O ATOM 598 CB VAL A 41 -1.421 0.896 6.949 1.00 0.00 C ATOM 599 CG1 VAL A 41 -1.362 2.010 7.998 1.00 0.00 C ATOM 600 CG2 VAL A 41 -2.691 1.060 6.112 1.00 0.00 C ATOM 0 H VAL A 41 -0.773 -1.063 5.759 1.00 0.00 H new ATOM 0 HA VAL A 41 -0.300 1.751 5.279 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.431 -0.071 7.451 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.238 1.948 8.644 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.460 1.897 8.599 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.347 2.979 7.499 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -3.564 1.006 6.762 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.673 2.026 5.608 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.742 0.264 5.369 1.00 0.00 H new ATOM 610 N THR A 42 1.457 0.435 7.730 1.00 0.00 N ATOM 611 CA THR A 42 2.677 0.700 8.546 1.00 0.00 C ATOM 612 C THR A 42 3.890 0.889 7.631 1.00 0.00 C ATOM 613 O THR A 42 4.886 1.469 8.015 1.00 0.00 O ATOM 614 CB THR A 42 2.854 -0.541 9.426 1.00 0.00 C ATOM 615 OG1 THR A 42 1.841 -1.492 9.122 1.00 0.00 O ATOM 616 CG2 THR A 42 2.754 -0.142 10.899 1.00 0.00 C ATOM 0 H THR A 42 0.984 -0.446 7.930 1.00 0.00 H new ATOM 0 HA THR A 42 2.583 1.607 9.144 1.00 0.00 H new ATOM 0 HB THR A 42 3.832 -0.982 9.234 1.00 0.00 H new ATOM 0 HG1 THR A 42 1.958 -2.286 9.685 1.00 0.00 H new ATOM 0 HG21 THR A 42 2.880 -1.026 11.525 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.534 0.583 11.133 1.00 0.00 H new ATOM 0 HG23 THR A 42 1.777 0.302 11.090 1.00 0.00 H new ATOM 624 N GLY A 43 3.813 0.403 6.422 1.00 0.00 N ATOM 625 CA GLY A 43 4.960 0.555 5.483 1.00 0.00 C ATOM 626 C GLY A 43 5.648 -0.798 5.288 1.00 0.00 C ATOM 627 O GLY A 43 6.577 -0.925 4.515 1.00 0.00 O ATOM 0 H GLY A 43 3.005 -0.093 6.044 1.00 0.00 H new ATOM 0 HA2 GLY A 43 4.610 0.938 4.524 1.00 0.00 H new ATOM 0 HA3 GLY A 43 5.671 1.282 5.876 1.00 0.00 H new ATOM 631 N ARG A 44 5.202 -1.810 5.982 1.00 0.00 N ATOM 632 CA ARG A 44 5.834 -3.151 5.833 1.00 0.00 C ATOM 633 C ARG A 44 5.488 -3.754 4.471 1.00 0.00 C ATOM 634 O ARG A 44 5.042 -3.071 3.571 1.00 0.00 O ATOM 635 CB ARG A 44 5.243 -3.995 6.962 1.00 0.00 C ATOM 636 CG ARG A 44 6.258 -4.102 8.102 1.00 0.00 C ATOM 637 CD ARG A 44 6.158 -5.487 8.744 1.00 0.00 C ATOM 638 NE ARG A 44 4.714 -5.651 9.075 1.00 0.00 N ATOM 639 CZ ARG A 44 4.169 -4.929 10.017 1.00 0.00 C ATOM 640 NH1 ARG A 44 4.906 -4.434 10.976 1.00 0.00 N ATOM 641 NH2 ARG A 44 2.884 -4.702 10.002 1.00 0.00 N ATOM 0 H ARG A 44 4.428 -1.766 6.645 1.00 0.00 H new ATOM 0 HA ARG A 44 6.922 -3.102 5.888 1.00 0.00 H new ATOM 0 HB2 ARG A 44 4.320 -3.543 7.324 1.00 0.00 H new ATOM 0 HB3 ARG A 44 4.988 -4.988 6.593 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.266 -3.937 7.722 1.00 0.00 H new ATOM 0 HG3 ARG A 44 6.068 -3.329 8.847 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.498 -6.265 8.060 1.00 0.00 H new ATOM 0 HD3 ARG A 44 6.779 -5.554 9.638 1.00 0.00 H new ATOM 0 HE ARG A 44 4.149 -6.330 8.564 1.00 0.00 H new ATOM 0 HH11 ARG A 44 5.910 -4.611 10.990 1.00 0.00 H new ATOM 0 HH12 ARG A 44 4.477 -3.871 11.710 1.00 0.00 H new ATOM 0 HH21 ARG A 44 2.307 -5.088 9.255 1.00 0.00 H new ATOM 0 HH22 ARG A 44 2.457 -4.138 10.737 1.00 0.00 H new ATOM 655 N THR A 45 5.689 -5.031 4.319 1.00 0.00 N ATOM 656 CA THR A 45 5.373 -5.690 3.019 1.00 0.00 C ATOM 657 C THR A 45 4.367 -6.819 3.242 1.00 0.00 C ATOM 658 O THR A 45 4.512 -7.622 4.142 1.00 0.00 O ATOM 659 CB THR A 45 6.707 -6.246 2.517 1.00 0.00 C ATOM 660 OG1 THR A 45 7.607 -5.172 2.283 1.00 0.00 O ATOM 661 CG2 THR A 45 6.482 -7.019 1.215 1.00 0.00 C ATOM 0 H THR A 45 6.059 -5.651 5.040 1.00 0.00 H new ATOM 0 HA THR A 45 4.929 -5.002 2.300 1.00 0.00 H new ATOM 0 HB THR A 45 7.127 -6.916 3.267 1.00 0.00 H new ATOM 0 HG1 THR A 45 8.463 -5.526 1.963 1.00 0.00 H new ATOM 0 HG21 THR A 45 7.433 -7.415 0.858 1.00 0.00 H new ATOM 0 HG22 THR A 45 5.791 -7.842 1.395 1.00 0.00 H new ATOM 0 HG23 THR A 45 6.062 -6.351 0.463 1.00 0.00 H new ATOM 669 N CYS A 46 3.343 -6.886 2.437 1.00 0.00 N ATOM 670 CA CYS A 46 2.333 -7.959 2.623 1.00 0.00 C ATOM 671 C CYS A 46 2.864 -9.290 2.089 1.00 0.00 C ATOM 672 O CYS A 46 3.813 -9.337 1.333 1.00 0.00 O ATOM 673 CB CYS A 46 1.085 -7.537 1.831 1.00 0.00 C ATOM 674 SG CYS A 46 0.815 -5.750 1.959 1.00 0.00 S ATOM 0 H CYS A 46 3.164 -6.246 1.663 1.00 0.00 H new ATOM 0 HA CYS A 46 2.103 -8.094 3.680 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.201 -7.818 0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.212 -8.069 2.209 1.00 0.00 H new ATOM 679 N GLN A 47 2.254 -10.374 2.473 1.00 0.00 N ATOM 680 CA GLN A 47 2.719 -11.696 1.977 1.00 0.00 C ATOM 681 C GLN A 47 1.961 -12.070 0.698 1.00 0.00 C ATOM 682 O GLN A 47 0.756 -11.939 0.623 1.00 0.00 O ATOM 683 CB GLN A 47 2.397 -12.681 3.098 1.00 0.00 C ATOM 684 CG GLN A 47 2.598 -14.108 2.591 1.00 0.00 C ATOM 685 CD GLN A 47 4.062 -14.306 2.199 1.00 0.00 C ATOM 686 OE1 GLN A 47 4.364 -14.597 1.058 1.00 0.00 O ATOM 687 NE2 GLN A 47 4.992 -14.156 3.102 1.00 0.00 N ATOM 0 H GLN A 47 1.456 -10.402 3.107 1.00 0.00 H new ATOM 0 HA GLN A 47 3.781 -11.696 1.733 1.00 0.00 H new ATOM 0 HB2 GLN A 47 3.041 -12.494 3.957 1.00 0.00 H new ATOM 0 HB3 GLN A 47 1.369 -12.544 3.434 1.00 0.00 H new ATOM 0 HG2 GLN A 47 2.317 -14.823 3.364 1.00 0.00 H new ATOM 0 HG3 GLN A 47 1.952 -14.295 1.733 1.00 0.00 H new ATOM 0 HE21 GLN A 47 4.739 -13.912 4.059 1.00 0.00 H new ATOM 0 HE22 GLN A 47 5.972 -14.283 2.850 1.00 0.00 H new ATOM 696 N SER A 48 2.653 -12.538 -0.305 1.00 0.00 N ATOM 697 CA SER A 48 1.968 -12.924 -1.569 1.00 0.00 C ATOM 698 C SER A 48 0.689 -13.693 -1.249 1.00 0.00 C ATOM 699 O SER A 48 0.680 -14.572 -0.410 1.00 0.00 O ATOM 700 CB SER A 48 2.965 -13.824 -2.297 1.00 0.00 C ATOM 701 OG SER A 48 3.389 -13.184 -3.493 1.00 0.00 O ATOM 0 H SER A 48 3.664 -12.669 -0.302 1.00 0.00 H new ATOM 0 HA SER A 48 1.684 -12.061 -2.172 1.00 0.00 H new ATOM 0 HB2 SER A 48 3.823 -14.028 -1.656 1.00 0.00 H new ATOM 0 HB3 SER A 48 2.504 -14.784 -2.528 1.00 0.00 H new ATOM 0 HG SER A 48 4.030 -13.758 -3.962 1.00 0.00 H new ATOM 707 N TRP A 49 -0.389 -13.389 -1.914 1.00 0.00 N ATOM 708 CA TRP A 49 -1.642 -14.135 -1.635 1.00 0.00 C ATOM 709 C TRP A 49 -1.362 -15.614 -1.865 1.00 0.00 C ATOM 710 O TRP A 49 -1.798 -16.476 -1.128 1.00 0.00 O ATOM 711 CB TRP A 49 -2.662 -13.613 -2.648 1.00 0.00 C ATOM 712 CG TRP A 49 -2.811 -12.129 -2.515 1.00 0.00 C ATOM 713 CD1 TRP A 49 -2.112 -11.207 -3.210 1.00 0.00 C ATOM 714 CD2 TRP A 49 -3.713 -11.381 -1.653 1.00 0.00 C ATOM 715 NE1 TRP A 49 -2.533 -9.950 -2.828 1.00 0.00 N ATOM 716 CE2 TRP A 49 -3.515 -10.005 -1.871 1.00 0.00 C ATOM 717 CE3 TRP A 49 -4.671 -11.766 -0.716 1.00 0.00 C ATOM 718 CZ2 TRP A 49 -4.243 -9.039 -1.182 1.00 0.00 C ATOM 719 CZ3 TRP A 49 -5.413 -10.804 -0.012 1.00 0.00 C ATOM 720 CH2 TRP A 49 -5.199 -9.439 -0.246 1.00 0.00 C ATOM 0 H TRP A 49 -0.456 -12.665 -2.630 1.00 0.00 H new ATOM 0 HA TRP A 49 -2.009 -14.005 -0.617 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -2.342 -13.864 -3.659 1.00 0.00 H new ATOM 0 HB3 TRP A 49 -3.625 -14.098 -2.488 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -1.349 -11.418 -3.944 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -2.159 -9.082 -3.212 1.00 0.00 H new ATOM 0 HE3 TRP A 49 -4.844 -12.816 -0.530 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -4.070 -7.990 -1.370 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 -6.151 -11.117 0.712 1.00 0.00 H new ATOM 0 HH2 TRP A 49 -5.771 -8.700 0.295 1.00 0.00 H new ATOM 731 N SER A 50 -0.613 -15.897 -2.893 1.00 0.00 N ATOM 732 CA SER A 50 -0.250 -17.302 -3.220 1.00 0.00 C ATOM 733 C SER A 50 0.905 -17.798 -2.331 1.00 0.00 C ATOM 734 O SER A 50 1.663 -18.663 -2.724 1.00 0.00 O ATOM 735 CB SER A 50 0.190 -17.232 -4.678 1.00 0.00 C ATOM 736 OG SER A 50 0.385 -18.548 -5.179 1.00 0.00 O ATOM 0 H SER A 50 -0.230 -15.200 -3.532 1.00 0.00 H new ATOM 0 HA SER A 50 -1.075 -17.995 -3.055 1.00 0.00 H new ATOM 0 HB2 SER A 50 -0.563 -16.714 -5.272 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.113 -16.659 -4.763 1.00 0.00 H new ATOM 0 HG SER A 50 0.867 -19.083 -4.514 1.00 0.00 H new ATOM 742 N SER A 51 1.053 -17.267 -1.144 1.00 0.00 N ATOM 743 CA SER A 51 2.164 -17.725 -0.260 1.00 0.00 C ATOM 744 C SER A 51 1.650 -18.795 0.696 1.00 0.00 C ATOM 745 O SER A 51 0.848 -18.526 1.569 1.00 0.00 O ATOM 746 CB SER A 51 2.597 -16.484 0.516 1.00 0.00 C ATOM 747 OG SER A 51 1.799 -16.367 1.686 1.00 0.00 O ATOM 0 H SER A 51 0.455 -16.540 -0.751 1.00 0.00 H new ATOM 0 HA SER A 51 2.991 -18.158 -0.823 1.00 0.00 H new ATOM 0 HB2 SER A 51 3.651 -16.557 0.785 1.00 0.00 H new ATOM 0 HB3 SER A 51 2.487 -15.595 -0.105 1.00 0.00 H new ATOM 0 HG SER A 51 0.993 -16.915 1.588 1.00 0.00 H new ATOM 753 N MET A 52 2.091 -20.009 0.535 1.00 0.00 N ATOM 754 CA MET A 52 1.607 -21.089 1.434 1.00 0.00 C ATOM 755 C MET A 52 2.660 -21.417 2.494 1.00 0.00 C ATOM 756 O MET A 52 2.699 -22.508 3.028 1.00 0.00 O ATOM 757 CB MET A 52 1.357 -22.295 0.520 1.00 0.00 C ATOM 758 CG MET A 52 0.676 -21.870 -0.799 1.00 0.00 C ATOM 759 SD MET A 52 -0.460 -20.474 -0.551 1.00 0.00 S ATOM 760 CE MET A 52 -1.337 -21.138 0.878 1.00 0.00 C ATOM 0 H MET A 52 2.762 -20.299 -0.176 1.00 0.00 H new ATOM 0 HA MET A 52 0.705 -20.798 1.972 1.00 0.00 H new ATOM 0 HB2 MET A 52 2.303 -22.789 0.300 1.00 0.00 H new ATOM 0 HB3 MET A 52 0.731 -23.022 1.037 1.00 0.00 H new ATOM 0 HG2 MET A 52 1.437 -21.594 -1.529 1.00 0.00 H new ATOM 0 HG3 MET A 52 0.128 -22.716 -1.214 1.00 0.00 H new ATOM 0 HE1 MET A 52 -2.206 -20.517 1.092 1.00 0.00 H new ATOM 0 HE2 MET A 52 -1.662 -22.156 0.664 1.00 0.00 H new ATOM 0 HE3 MET A 52 -0.673 -21.143 1.742 1.00 0.00 H new ATOM 770 N THR A 53 3.507 -20.478 2.813 1.00 0.00 N ATOM 771 CA THR A 53 4.546 -20.738 3.849 1.00 0.00 C ATOM 772 C THR A 53 4.084 -20.188 5.207 1.00 0.00 C ATOM 773 O THR A 53 3.847 -20.947 6.125 1.00 0.00 O ATOM 774 CB THR A 53 5.803 -20.019 3.356 1.00 0.00 C ATOM 775 OG1 THR A 53 5.455 -19.117 2.314 1.00 0.00 O ATOM 776 CG2 THR A 53 6.804 -21.048 2.829 1.00 0.00 C ATOM 0 H THR A 53 3.525 -19.544 2.403 1.00 0.00 H new ATOM 0 HA THR A 53 4.733 -21.802 3.991 1.00 0.00 H new ATOM 0 HB THR A 53 6.252 -19.465 4.180 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.159 -18.442 2.217 1.00 0.00 H new ATOM 0 HG21 THR A 53 7.700 -20.537 2.477 1.00 0.00 H new ATOM 0 HG22 THR A 53 7.071 -21.739 3.629 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.356 -21.603 2.005 1.00 0.00 H new ATOM 784 N PRO A 54 3.959 -18.884 5.297 1.00 0.00 N ATOM 785 CA PRO A 54 3.506 -18.258 6.564 1.00 0.00 C ATOM 786 C PRO A 54 2.000 -18.483 6.760 1.00 0.00 C ATOM 787 O PRO A 54 1.580 -19.497 7.282 1.00 0.00 O ATOM 788 CB PRO A 54 3.817 -16.778 6.366 1.00 0.00 C ATOM 789 CG PRO A 54 3.819 -16.575 4.885 1.00 0.00 C ATOM 790 CD PRO A 54 4.223 -17.884 4.253 1.00 0.00 C ATOM 0 HA PRO A 54 3.993 -18.673 7.447 1.00 0.00 H new ATOM 0 HB2 PRO A 54 3.068 -16.150 6.849 1.00 0.00 H new ATOM 0 HB3 PRO A 54 4.782 -16.516 6.801 1.00 0.00 H new ATOM 0 HG2 PRO A 54 2.832 -16.269 4.538 1.00 0.00 H new ATOM 0 HG3 PRO A 54 4.514 -15.783 4.607 1.00 0.00 H new ATOM 0 HD2 PRO A 54 3.644 -18.087 3.352 1.00 0.00 H new ATOM 0 HD3 PRO A 54 5.274 -17.879 3.963 1.00 0.00 H new ATOM 798 N HIS A 55 1.183 -17.549 6.344 1.00 0.00 N ATOM 799 CA HIS A 55 -0.295 -17.722 6.507 1.00 0.00 C ATOM 800 C HIS A 55 -0.866 -18.461 5.294 1.00 0.00 C ATOM 801 O HIS A 55 -0.817 -17.975 4.181 1.00 0.00 O ATOM 802 CB HIS A 55 -0.880 -16.304 6.593 1.00 0.00 C ATOM 803 CG HIS A 55 0.071 -15.400 7.328 1.00 0.00 C ATOM 804 ND1 HIS A 55 1.135 -14.786 6.691 1.00 0.00 N ATOM 805 CD2 HIS A 55 0.147 -15.015 8.643 1.00 0.00 C ATOM 806 CE1 HIS A 55 1.805 -14.078 7.611 1.00 0.00 C ATOM 807 NE2 HIS A 55 1.246 -14.179 8.821 1.00 0.00 N ATOM 0 H HIS A 55 1.472 -16.677 5.900 1.00 0.00 H new ATOM 0 HA HIS A 55 -0.540 -18.306 7.394 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -1.063 -15.916 5.591 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -1.841 -16.329 7.106 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -0.540 -15.315 9.420 1.00 0.00 H new ATOM 0 HE1 HIS A 55 2.690 -13.496 7.400 1.00 0.00 H new ATOM 0 HE2 HIS A 55 1.557 -13.739 9.687 1.00 0.00 H new ATOM 815 N TRP A 56 -1.399 -19.634 5.496 1.00 0.00 N ATOM 816 CA TRP A 56 -1.960 -20.405 4.349 1.00 0.00 C ATOM 817 C TRP A 56 -3.476 -20.212 4.252 1.00 0.00 C ATOM 818 O TRP A 56 -4.179 -20.228 5.242 1.00 0.00 O ATOM 819 CB TRP A 56 -1.634 -21.864 4.665 1.00 0.00 C ATOM 820 CG TRP A 56 -1.766 -22.683 3.422 1.00 0.00 C ATOM 821 CD1 TRP A 56 -2.857 -22.725 2.629 1.00 0.00 C ATOM 822 CD2 TRP A 56 -0.793 -23.569 2.816 1.00 0.00 C ATOM 823 NE1 TRP A 56 -2.618 -23.582 1.579 1.00 0.00 N ATOM 824 CE2 TRP A 56 -1.357 -24.129 1.647 1.00 0.00 C ATOM 825 CE3 TRP A 56 0.509 -23.935 3.163 1.00 0.00 C ATOM 826 CZ2 TRP A 56 -0.651 -25.023 0.850 1.00 0.00 C ATOM 827 CZ3 TRP A 56 1.227 -24.832 2.364 1.00 0.00 C ATOM 828 CH2 TRP A 56 0.650 -25.377 1.208 1.00 0.00 C ATOM 0 H TRP A 56 -1.471 -20.092 6.404 1.00 0.00 H new ATOM 0 HA TRP A 56 -1.542 -20.079 3.396 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -0.622 -21.944 5.061 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -2.308 -22.240 5.435 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -3.772 -22.174 2.792 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -3.292 -23.786 0.841 1.00 0.00 H new ATOM 0 HE3 TRP A 56 0.964 -23.524 4.052 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -1.105 -25.439 -0.037 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 2.234 -25.107 2.640 1.00 0.00 H new ATOM 0 HH2 TRP A 56 1.211 -26.069 0.597 1.00 0.00 H new ATOM 839 N HIS A 57 -3.985 -20.046 3.060 1.00 0.00 N ATOM 840 CA HIS A 57 -5.456 -19.871 2.896 1.00 0.00 C ATOM 841 C HIS A 57 -5.870 -20.178 1.452 1.00 0.00 C ATOM 842 O HIS A 57 -5.265 -20.992 0.783 1.00 0.00 O ATOM 843 CB HIS A 57 -5.731 -18.404 3.247 1.00 0.00 C ATOM 844 CG HIS A 57 -5.385 -17.519 2.079 1.00 0.00 C ATOM 845 ND1 HIS A 57 -5.800 -16.257 1.733 1.00 0.00 N flip ATOM 846 CD2 HIS A 57 -4.506 -17.915 1.082 1.00 0.00 C flip ATOM 847 CE1 HIS A 57 -5.191 -15.873 0.541 1.00 0.00 C flip ATOM 848 NE2 HIS A 57 -4.423 -16.908 0.192 1.00 0.00 N flip ATOM 0 H HIS A 57 -3.446 -20.024 2.194 1.00 0.00 H new ATOM 0 HA HIS A 57 -6.025 -20.547 3.534 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -6.781 -18.276 3.512 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -5.145 -18.114 4.119 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -3.984 -18.859 1.029 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -5.314 -14.939 0.013 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -3.844 -16.933 -0.647 1.00 0.00 H new ATOM 856 N GLN A 58 -6.895 -19.530 0.969 1.00 0.00 N ATOM 857 CA GLN A 58 -7.344 -19.785 -0.430 1.00 0.00 C ATOM 858 C GLN A 58 -8.044 -18.549 -0.999 1.00 0.00 C ATOM 859 O GLN A 58 -9.239 -18.376 -0.856 1.00 0.00 O ATOM 860 CB GLN A 58 -8.318 -20.958 -0.329 1.00 0.00 C ATOM 861 CG GLN A 58 -7.578 -22.259 -0.644 1.00 0.00 C ATOM 862 CD GLN A 58 -8.584 -23.404 -0.773 1.00 0.00 C ATOM 863 OE1 GLN A 58 -9.495 -23.521 0.022 1.00 0.00 O ATOM 864 NE2 GLN A 58 -8.455 -24.262 -1.749 1.00 0.00 N ATOM 0 H GLN A 58 -7.440 -18.836 1.481 1.00 0.00 H new ATOM 0 HA GLN A 58 -6.509 -20.007 -1.095 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -8.747 -21.004 0.672 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -9.145 -20.819 -1.025 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -7.013 -22.152 -1.570 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -6.859 -22.480 0.145 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -7.690 -24.164 -2.417 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -9.119 -25.030 -1.844 1.00 0.00 H new ATOM 873 N ARG A 59 -7.307 -17.691 -1.647 1.00 0.00 N ATOM 874 CA ARG A 59 -7.919 -16.466 -2.235 1.00 0.00 C ATOM 875 C ARG A 59 -6.942 -15.823 -3.221 1.00 0.00 C ATOM 876 O ARG A 59 -6.978 -14.633 -3.464 1.00 0.00 O ATOM 877 CB ARG A 59 -8.180 -15.539 -1.047 1.00 0.00 C ATOM 878 CG ARG A 59 -9.550 -14.876 -1.209 1.00 0.00 C ATOM 879 CD ARG A 59 -9.427 -13.375 -0.941 1.00 0.00 C ATOM 880 NE ARG A 59 -10.809 -12.927 -0.613 1.00 0.00 N ATOM 881 CZ ARG A 59 -11.207 -12.898 0.630 1.00 0.00 C ATOM 882 NH1 ARG A 59 -10.648 -12.077 1.476 1.00 0.00 N ATOM 883 NH2 ARG A 59 -12.166 -13.689 1.027 1.00 0.00 N ATOM 0 H ARG A 59 -6.302 -17.786 -1.796 1.00 0.00 H new ATOM 0 HA ARG A 59 -8.836 -16.679 -2.785 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -8.146 -16.105 -0.116 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -7.401 -14.779 -0.987 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -9.931 -15.046 -2.216 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -10.265 -15.322 -0.518 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -8.742 -13.176 -0.117 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -9.038 -12.849 -1.813 1.00 0.00 H new ATOM 0 HE ARG A 59 -11.444 -12.643 -1.359 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -9.899 -11.457 1.166 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -10.960 -12.055 2.447 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -12.605 -14.330 0.366 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -12.477 -13.666 1.998 1.00 0.00 H new ATOM 897 N THR A 60 -6.068 -16.609 -3.792 1.00 0.00 N ATOM 898 CA THR A 60 -5.082 -16.057 -4.767 1.00 0.00 C ATOM 899 C THR A 60 -5.777 -15.650 -6.053 1.00 0.00 C ATOM 900 O THR A 60 -6.986 -15.679 -6.164 1.00 0.00 O ATOM 901 CB THR A 60 -4.130 -17.210 -5.076 1.00 0.00 C ATOM 902 OG1 THR A 60 -3.306 -16.857 -6.178 1.00 0.00 O ATOM 903 CG2 THR A 60 -4.937 -18.461 -5.424 1.00 0.00 C ATOM 0 H THR A 60 -5.994 -17.612 -3.625 1.00 0.00 H new ATOM 0 HA THR A 60 -4.576 -15.181 -4.361 1.00 0.00 H new ATOM 0 HB THR A 60 -3.508 -17.412 -4.204 1.00 0.00 H new ATOM 0 HG1 THR A 60 -2.693 -17.595 -6.378 1.00 0.00 H new ATOM 0 HG21 THR A 60 -4.256 -19.283 -5.644 1.00 0.00 H new ATOM 0 HG22 THR A 60 -5.571 -18.731 -4.580 1.00 0.00 H new ATOM 0 HG23 THR A 60 -5.559 -18.261 -6.296 1.00 0.00 H new ATOM 911 N THR A 61 -5.009 -15.309 -7.042 1.00 0.00 N ATOM 912 CA THR A 61 -5.607 -14.943 -8.341 1.00 0.00 C ATOM 913 C THR A 61 -6.089 -16.216 -9.022 1.00 0.00 C ATOM 914 O THR A 61 -6.829 -16.177 -9.985 1.00 0.00 O ATOM 915 CB THR A 61 -4.483 -14.285 -9.134 1.00 0.00 C ATOM 916 OG1 THR A 61 -3.230 -14.757 -8.660 1.00 0.00 O ATOM 917 CG2 THR A 61 -4.570 -12.775 -8.948 1.00 0.00 C ATOM 0 H THR A 61 -3.991 -15.269 -7.004 1.00 0.00 H new ATOM 0 HA THR A 61 -6.459 -14.269 -8.251 1.00 0.00 H new ATOM 0 HB THR A 61 -4.578 -14.531 -10.192 1.00 0.00 H new ATOM 0 HG1 THR A 61 -2.507 -14.336 -9.170 1.00 0.00 H new ATOM 0 HG21 THR A 61 -3.771 -12.292 -9.511 1.00 0.00 H new ATOM 0 HG22 THR A 61 -5.535 -12.419 -9.310 1.00 0.00 H new ATOM 0 HG23 THR A 61 -4.467 -12.532 -7.890 1.00 0.00 H new ATOM 925 N GLU A 62 -5.689 -17.357 -8.515 1.00 0.00 N ATOM 926 CA GLU A 62 -6.150 -18.619 -9.128 1.00 0.00 C ATOM 927 C GLU A 62 -7.642 -18.732 -8.883 1.00 0.00 C ATOM 928 O GLU A 62 -8.377 -19.322 -9.648 1.00 0.00 O ATOM 929 CB GLU A 62 -5.382 -19.733 -8.416 1.00 0.00 C ATOM 930 CG GLU A 62 -5.894 -21.095 -8.891 1.00 0.00 C ATOM 931 CD GLU A 62 -6.349 -21.919 -7.685 1.00 0.00 C ATOM 932 OE1 GLU A 62 -6.960 -21.347 -6.798 1.00 0.00 O ATOM 933 OE2 GLU A 62 -6.078 -23.109 -7.670 1.00 0.00 O ATOM 0 H GLU A 62 -5.069 -17.458 -7.711 1.00 0.00 H new ATOM 0 HA GLU A 62 -5.975 -18.672 -10.203 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -4.316 -19.642 -8.622 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -5.507 -19.642 -7.337 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -6.722 -20.961 -9.587 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -5.107 -21.623 -9.430 1.00 0.00 H new ATOM 940 N TYR A 63 -8.092 -18.129 -7.823 1.00 0.00 N ATOM 941 CA TYR A 63 -9.536 -18.148 -7.516 1.00 0.00 C ATOM 942 C TYR A 63 -10.168 -16.854 -8.032 1.00 0.00 C ATOM 943 O TYR A 63 -11.349 -16.619 -7.873 1.00 0.00 O ATOM 944 CB TYR A 63 -9.623 -18.223 -5.992 1.00 0.00 C ATOM 945 CG TYR A 63 -10.509 -19.377 -5.591 1.00 0.00 C ATOM 946 CD1 TYR A 63 -10.023 -20.688 -5.656 1.00 0.00 C ATOM 947 CD2 TYR A 63 -11.817 -19.136 -5.154 1.00 0.00 C ATOM 948 CE1 TYR A 63 -10.846 -21.758 -5.283 1.00 0.00 C ATOM 949 CE2 TYR A 63 -12.639 -20.206 -4.782 1.00 0.00 C ATOM 950 CZ TYR A 63 -12.153 -21.517 -4.846 1.00 0.00 C ATOM 951 OH TYR A 63 -12.963 -22.572 -4.480 1.00 0.00 O ATOM 0 H TYR A 63 -7.514 -17.621 -7.154 1.00 0.00 H new ATOM 0 HA TYR A 63 -10.060 -18.983 -7.982 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -8.628 -18.351 -5.567 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -10.022 -17.290 -5.594 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -9.014 -20.874 -5.994 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -12.192 -18.124 -5.104 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -10.471 -22.770 -5.333 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -13.648 -20.020 -4.446 1.00 0.00 H new ATOM 0 HH TYR A 63 -13.838 -22.231 -4.200 1.00 0.00 H new ATOM 961 N TYR A 64 -9.380 -16.007 -8.651 1.00 0.00 N ATOM 962 CA TYR A 64 -9.931 -14.726 -9.176 1.00 0.00 C ATOM 963 C TYR A 64 -9.348 -14.435 -10.562 1.00 0.00 C ATOM 964 O TYR A 64 -8.182 -14.118 -10.692 1.00 0.00 O ATOM 965 CB TYR A 64 -9.482 -13.662 -8.172 1.00 0.00 C ATOM 966 CG TYR A 64 -10.668 -13.192 -7.364 1.00 0.00 C ATOM 967 CD1 TYR A 64 -11.525 -12.214 -7.884 1.00 0.00 C ATOM 968 CD2 TYR A 64 -10.908 -13.731 -6.095 1.00 0.00 C ATOM 969 CE1 TYR A 64 -12.623 -11.775 -7.133 1.00 0.00 C ATOM 970 CE2 TYR A 64 -12.007 -13.292 -5.345 1.00 0.00 C ATOM 971 CZ TYR A 64 -12.864 -12.314 -5.864 1.00 0.00 C ATOM 972 OH TYR A 64 -13.946 -11.880 -5.125 1.00 0.00 O ATOM 0 H TYR A 64 -8.383 -16.150 -8.813 1.00 0.00 H new ATOM 0 HA TYR A 64 -11.015 -14.753 -9.283 1.00 0.00 H new ATOM 0 HB2 TYR A 64 -8.718 -14.071 -7.511 1.00 0.00 H new ATOM 0 HB3 TYR A 64 -9.031 -12.820 -8.697 1.00 0.00 H new ATOM 0 HD1 TYR A 64 -11.339 -11.798 -8.863 1.00 0.00 H new ATOM 0 HD2 TYR A 64 -10.247 -14.485 -5.694 1.00 0.00 H new ATOM 0 HE1 TYR A 64 -13.284 -11.020 -7.533 1.00 0.00 H new ATOM 0 HE2 TYR A 64 -12.193 -13.708 -4.366 1.00 0.00 H new ATOM 0 HH TYR A 64 -13.969 -12.356 -4.269 1.00 0.00 H new ATOM 982 N PRO A 65 -10.186 -14.555 -11.556 1.00 0.00 N ATOM 983 CA PRO A 65 -9.755 -14.303 -12.953 1.00 0.00 C ATOM 984 C PRO A 65 -9.512 -12.808 -13.179 1.00 0.00 C ATOM 985 O PRO A 65 -9.097 -12.388 -14.241 1.00 0.00 O ATOM 986 CB PRO A 65 -10.934 -14.801 -13.786 1.00 0.00 C ATOM 987 CG PRO A 65 -12.115 -14.717 -12.873 1.00 0.00 C ATOM 988 CD PRO A 65 -11.601 -14.930 -11.472 1.00 0.00 C ATOM 0 HA PRO A 65 -8.820 -14.800 -13.210 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -11.077 -14.186 -14.674 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -10.772 -15.823 -14.129 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -12.604 -13.747 -12.962 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -12.857 -15.472 -13.131 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -12.136 -14.312 -10.751 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -11.722 -15.966 -11.155 1.00 0.00 H new ATOM 996 N ASN A 66 -9.765 -12.002 -12.185 1.00 0.00 N ATOM 997 CA ASN A 66 -9.546 -10.535 -12.337 1.00 0.00 C ATOM 998 C ASN A 66 -9.193 -9.919 -10.982 1.00 0.00 C ATOM 999 O ASN A 66 -9.300 -8.725 -10.783 1.00 0.00 O ATOM 1000 CB ASN A 66 -10.878 -9.987 -12.848 1.00 0.00 C ATOM 1001 CG ASN A 66 -10.911 -10.071 -14.375 1.00 0.00 C ATOM 1002 OD1 ASN A 66 -11.240 -11.197 -14.946 1.00 0.00 O flip ATOM 1003 ND2 ASN A 66 -10.632 -9.103 -15.054 1.00 0.00 N flip ATOM 0 H ASN A 66 -10.114 -12.296 -11.273 1.00 0.00 H new ATOM 0 HA ASN A 66 -8.726 -10.303 -13.017 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -11.705 -10.557 -12.424 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -11.005 -8.953 -12.527 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -10.375 -8.223 -14.607 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -10.655 -9.170 -16.072 1.00 0.00 H new ATOM 1010 N GLY A 67 -8.772 -10.728 -10.049 1.00 0.00 N ATOM 1011 CA GLY A 67 -8.411 -10.195 -8.706 1.00 0.00 C ATOM 1012 C GLY A 67 -7.215 -9.252 -8.834 1.00 0.00 C ATOM 1013 O GLY A 67 -7.195 -8.178 -8.267 1.00 0.00 O ATOM 0 H GLY A 67 -8.662 -11.736 -10.159 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -9.260 -9.666 -8.273 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -8.169 -11.016 -8.031 1.00 0.00 H new ATOM 1017 N GLY A 68 -6.212 -9.649 -9.567 1.00 0.00 N ATOM 1018 CA GLY A 68 -5.013 -8.782 -9.722 1.00 0.00 C ATOM 1019 C GLY A 68 -4.081 -9.019 -8.535 1.00 0.00 C ATOM 1020 O GLY A 68 -3.177 -8.250 -8.276 1.00 0.00 O ATOM 0 H GLY A 68 -6.172 -10.538 -10.066 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -4.500 -9.010 -10.656 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -5.308 -7.734 -9.768 1.00 0.00 H new ATOM 1024 N LEU A 69 -4.302 -10.081 -7.808 1.00 0.00 N ATOM 1025 CA LEU A 69 -3.440 -10.375 -6.631 1.00 0.00 C ATOM 1026 C LEU A 69 -2.060 -10.845 -7.081 1.00 0.00 C ATOM 1027 O LEU A 69 -1.602 -11.909 -6.716 1.00 0.00 O ATOM 1028 CB LEU A 69 -4.171 -11.484 -5.876 1.00 0.00 C ATOM 1029 CG LEU A 69 -5.586 -11.016 -5.543 1.00 0.00 C ATOM 1030 CD1 LEU A 69 -6.188 -11.928 -4.474 1.00 0.00 C ATOM 1031 CD2 LEU A 69 -5.539 -9.585 -5.011 1.00 0.00 C ATOM 0 H LEU A 69 -5.045 -10.758 -7.980 1.00 0.00 H new ATOM 0 HA LEU A 69 -3.279 -9.495 -6.008 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -4.208 -12.390 -6.482 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -3.633 -11.734 -4.962 1.00 0.00 H new ATOM 0 HG LEU A 69 -6.198 -11.053 -6.444 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -7.198 -11.593 -4.237 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -6.223 -12.952 -4.847 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -5.573 -11.890 -3.575 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -6.549 -9.252 -4.774 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -4.925 -9.551 -4.111 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -5.109 -8.929 -5.768 1.00 0.00 H new ATOM 1043 N THR A 70 -1.394 -10.053 -7.867 1.00 0.00 N ATOM 1044 CA THR A 70 -0.035 -10.445 -8.340 1.00 0.00 C ATOM 1045 C THR A 70 0.957 -10.389 -7.174 1.00 0.00 C ATOM 1046 O THR A 70 1.190 -9.346 -6.595 1.00 0.00 O ATOM 1047 CB THR A 70 0.328 -9.411 -9.408 1.00 0.00 C ATOM 1048 OG1 THR A 70 -0.825 -9.111 -10.183 1.00 0.00 O ATOM 1049 CG2 THR A 70 1.422 -9.974 -10.317 1.00 0.00 C ATOM 0 H THR A 70 -1.728 -9.150 -8.205 1.00 0.00 H new ATOM 0 HA THR A 70 -0.007 -11.460 -8.736 1.00 0.00 H new ATOM 0 HB THR A 70 0.691 -8.503 -8.927 1.00 0.00 H new ATOM 0 HG1 THR A 70 -1.187 -8.243 -9.908 1.00 0.00 H new ATOM 0 HG21 THR A 70 1.679 -9.236 -11.077 1.00 0.00 H new ATOM 0 HG22 THR A 70 2.306 -10.206 -9.722 1.00 0.00 H new ATOM 0 HG23 THR A 70 1.062 -10.882 -10.800 1.00 0.00 H new ATOM 1057 N ARG A 71 1.541 -11.504 -6.822 1.00 0.00 N ATOM 1058 CA ARG A 71 2.515 -11.510 -5.691 1.00 0.00 C ATOM 1059 C ARG A 71 1.850 -10.973 -4.416 1.00 0.00 C ATOM 1060 O ARG A 71 0.737 -11.331 -4.089 1.00 0.00 O ATOM 1061 CB ARG A 71 3.647 -10.586 -6.144 1.00 0.00 C ATOM 1062 CG ARG A 71 4.258 -11.121 -7.438 1.00 0.00 C ATOM 1063 CD ARG A 71 5.573 -10.391 -7.719 1.00 0.00 C ATOM 1064 NE ARG A 71 5.866 -10.666 -9.153 1.00 0.00 N ATOM 1065 CZ ARG A 71 6.614 -9.844 -9.836 1.00 0.00 C ATOM 1066 NH1 ARG A 71 7.904 -9.821 -9.642 1.00 0.00 N ATOM 1067 NH2 ARG A 71 6.070 -9.041 -10.709 1.00 0.00 N ATOM 0 H ARG A 71 1.386 -12.409 -7.267 1.00 0.00 H new ATOM 0 HA ARG A 71 2.877 -12.511 -5.458 1.00 0.00 H new ATOM 0 HB2 ARG A 71 3.266 -9.577 -6.300 1.00 0.00 H new ATOM 0 HB3 ARG A 71 4.410 -10.522 -5.369 1.00 0.00 H new ATOM 0 HG2 ARG A 71 4.435 -12.193 -7.353 1.00 0.00 H new ATOM 0 HG3 ARG A 71 3.565 -10.977 -8.267 1.00 0.00 H new ATOM 0 HD2 ARG A 71 5.478 -9.321 -7.533 1.00 0.00 H new ATOM 0 HD3 ARG A 71 6.373 -10.757 -7.075 1.00 0.00 H new ATOM 0 HE ARG A 71 5.482 -11.498 -9.601 1.00 0.00 H new ATOM 0 HH11 ARG A 71 8.328 -10.446 -8.956 1.00 0.00 H new ATOM 0 HH12 ARG A 71 8.489 -9.178 -10.176 1.00 0.00 H new ATOM 0 HH21 ARG A 71 5.061 -9.056 -10.857 1.00 0.00 H new ATOM 0 HH22 ARG A 71 6.654 -8.398 -11.244 1.00 0.00 H new ATOM 1081 N ASN A 72 2.524 -10.115 -3.697 1.00 0.00 N ATOM 1082 CA ASN A 72 1.937 -9.550 -2.449 1.00 0.00 C ATOM 1083 C ASN A 72 1.056 -8.340 -2.798 1.00 0.00 C ATOM 1084 O ASN A 72 0.669 -7.573 -1.938 1.00 0.00 O ATOM 1085 CB ASN A 72 3.171 -9.162 -1.605 1.00 0.00 C ATOM 1086 CG ASN A 72 3.070 -7.728 -1.066 1.00 0.00 C ATOM 1087 OD1 ASN A 72 3.136 -7.510 0.123 1.00 0.00 O ATOM 1088 ND2 ASN A 72 2.926 -6.733 -1.892 1.00 0.00 N ATOM 0 H ASN A 72 3.461 -9.780 -3.923 1.00 0.00 H new ATOM 0 HA ASN A 72 1.289 -10.239 -1.907 1.00 0.00 H new ATOM 0 HB2 ASN A 72 3.273 -9.857 -0.771 1.00 0.00 H new ATOM 0 HB3 ASN A 72 4.071 -9.259 -2.212 1.00 0.00 H new ATOM 0 HD21 ASN A 72 2.870 -5.779 -1.536 1.00 0.00 H new ATOM 0 HD22 ASN A 72 2.869 -6.907 -2.895 1.00 0.00 H new ATOM 1095 N TYR A 73 0.747 -8.166 -4.057 1.00 0.00 N ATOM 1096 CA TYR A 73 -0.095 -7.005 -4.477 1.00 0.00 C ATOM 1097 C TYR A 73 -1.194 -6.736 -3.451 1.00 0.00 C ATOM 1098 O TYR A 73 -1.648 -7.625 -2.758 1.00 0.00 O ATOM 1099 CB TYR A 73 -0.707 -7.421 -5.815 1.00 0.00 C ATOM 1100 CG TYR A 73 0.143 -6.891 -6.945 1.00 0.00 C ATOM 1101 CD1 TYR A 73 1.520 -6.716 -6.762 1.00 0.00 C ATOM 1102 CD2 TYR A 73 -0.446 -6.575 -8.175 1.00 0.00 C ATOM 1103 CE1 TYR A 73 2.308 -6.226 -7.809 1.00 0.00 C ATOM 1104 CE2 TYR A 73 0.342 -6.084 -9.222 1.00 0.00 C ATOM 1105 CZ TYR A 73 1.719 -5.909 -9.039 1.00 0.00 C ATOM 1106 OH TYR A 73 2.497 -5.426 -10.071 1.00 0.00 O ATOM 0 H TYR A 73 1.043 -8.780 -4.816 1.00 0.00 H new ATOM 0 HA TYR A 73 0.489 -6.088 -4.559 1.00 0.00 H new ATOM 0 HB2 TYR A 73 -0.773 -8.507 -5.874 1.00 0.00 H new ATOM 0 HB3 TYR A 73 -1.723 -7.035 -5.898 1.00 0.00 H new ATOM 0 HD1 TYR A 73 1.974 -6.959 -5.813 1.00 0.00 H new ATOM 0 HD2 TYR A 73 -1.508 -6.710 -8.316 1.00 0.00 H new ATOM 0 HE1 TYR A 73 3.370 -6.092 -7.668 1.00 0.00 H new ATOM 0 HE2 TYR A 73 -0.112 -5.840 -10.171 1.00 0.00 H new ATOM 0 HH TYR A 73 1.933 -5.258 -10.855 1.00 0.00 H new ATOM 1116 N CYS A 74 -1.622 -5.512 -3.356 1.00 0.00 N ATOM 1117 CA CYS A 74 -2.693 -5.164 -2.382 1.00 0.00 C ATOM 1118 C CYS A 74 -4.028 -5.006 -3.108 1.00 0.00 C ATOM 1119 O CYS A 74 -4.165 -4.201 -4.008 1.00 0.00 O ATOM 1120 CB CYS A 74 -2.263 -3.836 -1.768 1.00 0.00 C ATOM 1121 SG CYS A 74 -3.584 -3.229 -0.694 1.00 0.00 S ATOM 0 H CYS A 74 -1.275 -4.732 -3.914 1.00 0.00 H new ATOM 0 HA CYS A 74 -2.826 -5.936 -1.624 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -1.343 -3.965 -1.197 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -2.052 -3.109 -2.553 1.00 0.00 H new ATOM 1126 N ARG A 75 -5.007 -5.772 -2.727 1.00 0.00 N ATOM 1127 CA ARG A 75 -6.334 -5.681 -3.397 1.00 0.00 C ATOM 1128 C ARG A 75 -7.444 -5.590 -2.346 1.00 0.00 C ATOM 1129 O ARG A 75 -7.207 -5.757 -1.166 1.00 0.00 O ATOM 1130 CB ARG A 75 -6.437 -6.984 -4.182 1.00 0.00 C ATOM 1131 CG ARG A 75 -6.401 -6.694 -5.686 1.00 0.00 C ATOM 1132 CD ARG A 75 -4.971 -6.355 -6.114 1.00 0.00 C ATOM 1133 NE ARG A 75 -5.060 -6.089 -7.577 1.00 0.00 N ATOM 1134 CZ ARG A 75 -5.792 -5.103 -8.021 1.00 0.00 C ATOM 1135 NH1 ARG A 75 -7.091 -5.224 -8.066 1.00 0.00 N ATOM 1136 NH2 ARG A 75 -5.226 -3.997 -8.421 1.00 0.00 N ATOM 0 H ARG A 75 -4.947 -6.461 -1.977 1.00 0.00 H new ATOM 0 HA ARG A 75 -6.435 -4.803 -4.034 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -5.615 -7.647 -3.911 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -7.362 -7.501 -3.925 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -6.761 -7.560 -6.241 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -7.067 -5.864 -5.922 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -4.594 -5.485 -5.577 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -4.290 -7.179 -5.903 1.00 0.00 H new ATOM 0 HE ARG A 75 -4.548 -6.678 -8.233 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -7.534 -6.088 -7.754 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -7.663 -4.454 -8.413 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -4.211 -3.902 -8.387 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -5.799 -3.227 -8.768 1.00 0.00 H new ATOM 1150 N ASN A 76 -8.653 -5.326 -2.759 1.00 0.00 N ATOM 1151 CA ASN A 76 -9.767 -5.226 -1.772 1.00 0.00 C ATOM 1152 C ASN A 76 -10.907 -6.174 -2.154 1.00 0.00 C ATOM 1153 O ASN A 76 -11.887 -5.762 -2.743 1.00 0.00 O ATOM 1154 CB ASN A 76 -10.230 -3.770 -1.845 1.00 0.00 C ATOM 1155 CG ASN A 76 -11.590 -3.632 -1.158 1.00 0.00 C ATOM 1156 OD1 ASN A 76 -12.665 -3.485 -1.885 1.00 0.00 O flip ATOM 1157 ND2 ASN A 76 -11.676 -3.656 0.053 1.00 0.00 N flip ATOM 0 H ASN A 76 -8.918 -5.176 -3.732 1.00 0.00 H new ATOM 0 HA ASN A 76 -9.452 -5.505 -0.766 1.00 0.00 H new ATOM 0 HB2 ASN A 76 -9.500 -3.120 -1.363 1.00 0.00 H new ATOM 0 HB3 ASN A 76 -10.302 -3.452 -2.885 1.00 0.00 H new ATOM 0 HD21 ASN A 76 -10.837 -3.771 0.622 1.00 0.00 H new ATOM 0 HD22 ASN A 76 -12.587 -3.561 0.502 1.00 0.00 H new ATOM 1164 N PRO A 77 -10.739 -7.421 -1.800 1.00 0.00 N ATOM 1165 CA PRO A 77 -11.765 -8.446 -2.102 1.00 0.00 C ATOM 1166 C PRO A 77 -12.921 -8.371 -1.098 1.00 0.00 C ATOM 1167 O PRO A 77 -13.402 -9.380 -0.620 1.00 0.00 O ATOM 1168 CB PRO A 77 -11.009 -9.761 -1.946 1.00 0.00 C ATOM 1169 CG PRO A 77 -9.881 -9.463 -1.007 1.00 0.00 C ATOM 1170 CD PRO A 77 -9.584 -7.985 -1.097 1.00 0.00 C ATOM 0 HA PRO A 77 -12.211 -8.321 -3.089 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -11.657 -10.541 -1.547 1.00 0.00 H new ATOM 0 HB3 PRO A 77 -10.637 -10.116 -2.907 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -10.150 -9.737 0.013 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -8.999 -10.047 -1.272 1.00 0.00 H new ATOM 0 HD2 PRO A 77 -9.467 -7.543 -0.108 1.00 0.00 H new ATOM 0 HD3 PRO A 77 -8.658 -7.799 -1.641 1.00 0.00 H new ATOM 1178 N ASP A 78 -13.374 -7.190 -0.774 1.00 0.00 N ATOM 1179 CA ASP A 78 -14.497 -7.063 0.195 1.00 0.00 C ATOM 1180 C ASP A 78 -15.157 -5.690 0.037 1.00 0.00 C ATOM 1181 O ASP A 78 -16.002 -5.498 -0.814 1.00 0.00 O ATOM 1182 CB ASP A 78 -13.851 -7.211 1.575 1.00 0.00 C ATOM 1183 CG ASP A 78 -14.912 -7.024 2.663 1.00 0.00 C ATOM 1184 OD1 ASP A 78 -15.805 -6.218 2.461 1.00 0.00 O ATOM 1185 OD2 ASP A 78 -14.812 -7.691 3.679 1.00 0.00 O ATOM 0 H ASP A 78 -13.014 -6.308 -1.139 1.00 0.00 H new ATOM 0 HA ASP A 78 -15.276 -7.810 0.041 1.00 0.00 H new ATOM 0 HB2 ASP A 78 -13.390 -8.194 1.668 1.00 0.00 H new ATOM 0 HB3 ASP A 78 -13.057 -6.474 1.697 1.00 0.00 H new ATOM 1190 N ALA A 79 -14.772 -4.730 0.842 1.00 0.00 N ATOM 1191 CA ALA A 79 -15.370 -3.367 0.730 1.00 0.00 C ATOM 1192 C ALA A 79 -15.040 -2.534 1.973 1.00 0.00 C ATOM 1193 O ALA A 79 -15.907 -1.930 2.573 1.00 0.00 O ATOM 1194 CB ALA A 79 -16.879 -3.591 0.629 1.00 0.00 C ATOM 0 H ALA A 79 -14.068 -4.834 1.573 1.00 0.00 H new ATOM 0 HA ALA A 79 -14.980 -2.825 -0.132 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -17.385 -2.629 0.544 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -17.099 -4.196 -0.251 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -17.231 -4.108 1.522 1.00 0.00 H new ATOM 1200 N GLU A 80 -13.796 -2.495 2.365 1.00 0.00 N ATOM 1201 CA GLU A 80 -13.421 -1.695 3.570 1.00 0.00 C ATOM 1202 C GLU A 80 -12.960 -0.303 3.158 1.00 0.00 C ATOM 1203 O GLU A 80 -13.003 0.066 2.001 1.00 0.00 O ATOM 1204 CB GLU A 80 -12.250 -2.433 4.230 1.00 0.00 C ATOM 1205 CG GLU A 80 -12.398 -3.944 4.059 1.00 0.00 C ATOM 1206 CD GLU A 80 -13.760 -4.394 4.593 1.00 0.00 C ATOM 1207 OE1 GLU A 80 -14.738 -4.227 3.883 1.00 0.00 O ATOM 1208 OE2 GLU A 80 -13.801 -4.899 5.702 1.00 0.00 O ATOM 0 H GLU A 80 -13.024 -2.980 1.907 1.00 0.00 H new ATOM 0 HA GLU A 80 -14.271 -1.588 4.244 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -11.310 -2.102 3.788 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -12.208 -2.184 5.290 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -12.303 -4.211 3.007 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -11.599 -4.460 4.592 1.00 0.00 H new ATOM 1215 N ILE A 81 -12.490 0.461 4.099 1.00 0.00 N ATOM 1216 CA ILE A 81 -11.990 1.821 3.772 1.00 0.00 C ATOM 1217 C ILE A 81 -11.060 1.723 2.569 1.00 0.00 C ATOM 1218 O ILE A 81 -11.057 2.562 1.690 1.00 0.00 O ATOM 1219 CB ILE A 81 -11.210 2.240 5.014 1.00 0.00 C ATOM 1220 CG1 ILE A 81 -10.734 3.695 4.869 1.00 0.00 C ATOM 1221 CG2 ILE A 81 -10.013 1.306 5.197 1.00 0.00 C ATOM 1222 CD1 ILE A 81 -9.480 3.771 3.986 1.00 0.00 C ATOM 0 H ILE A 81 -12.430 0.202 5.084 1.00 0.00 H new ATOM 0 HA ILE A 81 -12.780 2.530 3.526 1.00 0.00 H new ATOM 0 HB ILE A 81 -11.855 2.173 5.890 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -11.529 4.301 4.434 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -10.518 4.112 5.853 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -9.453 1.602 6.084 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -10.366 0.282 5.316 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -9.366 1.368 4.322 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -9.160 4.809 3.897 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -8.681 3.183 4.437 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -9.707 3.375 2.996 1.00 0.00 H new ATOM 1234 N SER A 82 -10.274 0.688 2.532 1.00 0.00 N ATOM 1235 CA SER A 82 -9.329 0.498 1.397 1.00 0.00 C ATOM 1236 C SER A 82 -8.932 -0.976 1.299 1.00 0.00 C ATOM 1237 O SER A 82 -9.426 -1.799 2.044 1.00 0.00 O ATOM 1238 CB SER A 82 -8.118 1.366 1.742 1.00 0.00 C ATOM 1239 OG SER A 82 -7.046 0.532 2.164 1.00 0.00 O ATOM 0 H SER A 82 -10.244 -0.042 3.244 1.00 0.00 H new ATOM 0 HA SER A 82 -9.762 0.777 0.437 1.00 0.00 H new ATOM 0 HB2 SER A 82 -7.817 1.952 0.874 1.00 0.00 H new ATOM 0 HB3 SER A 82 -8.376 2.073 2.530 1.00 0.00 H new ATOM 0 HG SER A 82 -6.268 1.086 2.384 1.00 0.00 H new ATOM 1245 N PRO A 83 -8.051 -1.264 0.381 1.00 0.00 N ATOM 1246 CA PRO A 83 -7.591 -2.656 0.193 1.00 0.00 C ATOM 1247 C PRO A 83 -6.599 -3.039 1.294 1.00 0.00 C ATOM 1248 O PRO A 83 -5.993 -2.194 1.923 1.00 0.00 O ATOM 1249 CB PRO A 83 -6.909 -2.628 -1.170 1.00 0.00 C ATOM 1250 CG PRO A 83 -6.481 -1.208 -1.366 1.00 0.00 C ATOM 1251 CD PRO A 83 -7.410 -0.336 -0.555 1.00 0.00 C ATOM 0 HA PRO A 83 -8.398 -3.387 0.242 1.00 0.00 H new ATOM 0 HB2 PRO A 83 -6.054 -3.304 -1.197 1.00 0.00 H new ATOM 0 HB3 PRO A 83 -7.591 -2.946 -1.958 1.00 0.00 H new ATOM 0 HG2 PRO A 83 -5.449 -1.071 -1.044 1.00 0.00 H new ATOM 0 HG3 PRO A 83 -6.525 -0.937 -2.421 1.00 0.00 H new ATOM 0 HD2 PRO A 83 -6.863 0.446 -0.028 1.00 0.00 H new ATOM 0 HD3 PRO A 83 -8.145 0.160 -1.189 1.00 0.00 H new ATOM 1259 N TRP A 84 -6.429 -4.309 1.525 1.00 0.00 N ATOM 1260 CA TRP A 84 -5.478 -4.763 2.580 1.00 0.00 C ATOM 1261 C TRP A 84 -4.606 -5.893 2.033 1.00 0.00 C ATOM 1262 O TRP A 84 -4.642 -6.197 0.857 1.00 0.00 O ATOM 1263 CB TRP A 84 -6.354 -5.265 3.734 1.00 0.00 C ATOM 1264 CG TRP A 84 -7.508 -6.051 3.193 1.00 0.00 C ATOM 1265 CD1 TRP A 84 -8.576 -5.521 2.554 1.00 0.00 C ATOM 1266 CD2 TRP A 84 -7.729 -7.491 3.234 1.00 0.00 C ATOM 1267 NE1 TRP A 84 -9.436 -6.543 2.196 1.00 0.00 N ATOM 1268 CE2 TRP A 84 -8.959 -7.775 2.594 1.00 0.00 C ATOM 1269 CE3 TRP A 84 -6.990 -8.567 3.757 1.00 0.00 C ATOM 1270 CZ2 TRP A 84 -9.438 -9.080 2.477 1.00 0.00 C ATOM 1271 CZ3 TRP A 84 -7.470 -9.882 3.642 1.00 0.00 C ATOM 1272 CH2 TRP A 84 -8.691 -10.138 3.003 1.00 0.00 C ATOM 0 H TRP A 84 -6.910 -5.058 1.027 1.00 0.00 H new ATOM 0 HA TRP A 84 -4.810 -3.966 2.907 1.00 0.00 H new ATOM 0 HB2 TRP A 84 -5.763 -5.886 4.407 1.00 0.00 H new ATOM 0 HB3 TRP A 84 -6.720 -4.421 4.318 1.00 0.00 H new ATOM 0 HD1 TRP A 84 -8.732 -4.471 2.356 1.00 0.00 H new ATOM 0 HE1 TRP A 84 -10.315 -6.403 1.699 1.00 0.00 H new ATOM 0 HE3 TRP A 84 -6.047 -8.381 4.250 1.00 0.00 H new ATOM 0 HZ2 TRP A 84 -10.379 -9.272 1.983 1.00 0.00 H new ATOM 0 HZ3 TRP A 84 -6.895 -10.701 4.048 1.00 0.00 H new ATOM 0 HH2 TRP A 84 -9.054 -11.151 2.917 1.00 0.00 H new ATOM 1283 N CYS A 85 -3.819 -6.519 2.864 1.00 0.00 N ATOM 1284 CA CYS A 85 -2.954 -7.621 2.357 1.00 0.00 C ATOM 1285 C CYS A 85 -2.249 -8.331 3.514 1.00 0.00 C ATOM 1286 O CYS A 85 -1.802 -7.710 4.458 1.00 0.00 O ATOM 1287 CB CYS A 85 -1.936 -6.924 1.455 1.00 0.00 C ATOM 1288 SG CYS A 85 -1.155 -5.571 2.370 1.00 0.00 S ATOM 0 H CYS A 85 -3.737 -6.318 3.861 1.00 0.00 H new ATOM 0 HA CYS A 85 -3.524 -8.385 1.828 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -1.181 -7.636 1.121 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -2.428 -6.538 0.562 1.00 0.00 H new ATOM 1293 N TYR A 86 -2.139 -9.630 3.442 1.00 0.00 N ATOM 1294 CA TYR A 86 -1.450 -10.380 4.531 1.00 0.00 C ATOM 1295 C TYR A 86 -0.080 -9.748 4.786 1.00 0.00 C ATOM 1296 O TYR A 86 0.261 -8.752 4.189 1.00 0.00 O ATOM 1297 CB TYR A 86 -1.294 -11.805 3.994 1.00 0.00 C ATOM 1298 CG TYR A 86 -2.617 -12.285 3.445 1.00 0.00 C ATOM 1299 CD1 TYR A 86 -3.792 -12.089 4.182 1.00 0.00 C ATOM 1300 CD2 TYR A 86 -2.671 -12.922 2.198 1.00 0.00 C ATOM 1301 CE1 TYR A 86 -5.019 -12.530 3.673 1.00 0.00 C ATOM 1302 CE2 TYR A 86 -3.899 -13.361 1.690 1.00 0.00 C ATOM 1303 CZ TYR A 86 -5.073 -13.166 2.428 1.00 0.00 C ATOM 1304 OH TYR A 86 -6.283 -13.599 1.927 1.00 0.00 O ATOM 0 H TYR A 86 -2.496 -10.203 2.678 1.00 0.00 H new ATOM 0 HA TYR A 86 -2.000 -10.365 5.472 1.00 0.00 H new ATOM 0 HB2 TYR A 86 -0.534 -11.829 3.213 1.00 0.00 H new ATOM 0 HB3 TYR A 86 -0.956 -12.469 4.789 1.00 0.00 H new ATOM 0 HD1 TYR A 86 -3.751 -11.598 5.143 1.00 0.00 H new ATOM 0 HD2 TYR A 86 -1.766 -13.074 1.629 1.00 0.00 H new ATOM 0 HE1 TYR A 86 -5.925 -12.379 4.242 1.00 0.00 H new ATOM 0 HE2 TYR A 86 -3.941 -13.850 0.728 1.00 0.00 H new ATOM 0 HH TYR A 86 -6.411 -14.544 2.152 1.00 0.00 H new ATOM 1314 N THR A 87 0.712 -10.313 5.656 1.00 0.00 N ATOM 1315 CA THR A 87 2.062 -9.723 5.914 1.00 0.00 C ATOM 1316 C THR A 87 3.157 -10.716 5.540 1.00 0.00 C ATOM 1317 O THR A 87 3.104 -11.877 5.896 1.00 0.00 O ATOM 1318 CB THR A 87 2.125 -9.445 7.412 1.00 0.00 C ATOM 1319 OG1 THR A 87 1.128 -10.197 8.077 1.00 0.00 O ATOM 1320 CG2 THR A 87 1.921 -7.954 7.671 1.00 0.00 C ATOM 0 H THR A 87 0.489 -11.149 6.196 1.00 0.00 H new ATOM 0 HA THR A 87 2.212 -8.819 5.323 1.00 0.00 H new ATOM 0 HB THR A 87 3.103 -9.737 7.793 1.00 0.00 H new ATOM 0 HG1 THR A 87 1.510 -11.044 8.389 1.00 0.00 H new ATOM 0 HG21 THR A 87 1.967 -7.761 8.743 1.00 0.00 H new ATOM 0 HG22 THR A 87 2.703 -7.387 7.166 1.00 0.00 H new ATOM 0 HG23 THR A 87 0.947 -7.648 7.289 1.00 0.00 H new ATOM 1328 N MET A 88 4.161 -10.263 4.846 1.00 0.00 N ATOM 1329 CA MET A 88 5.277 -11.171 4.461 1.00 0.00 C ATOM 1330 C MET A 88 6.057 -11.641 5.701 1.00 0.00 C ATOM 1331 O MET A 88 7.024 -12.369 5.586 1.00 0.00 O ATOM 1332 CB MET A 88 6.173 -10.323 3.558 1.00 0.00 C ATOM 1333 CG MET A 88 6.296 -10.990 2.187 1.00 0.00 C ATOM 1334 SD MET A 88 8.001 -11.541 1.933 1.00 0.00 S ATOM 1335 CE MET A 88 8.802 -9.937 2.184 1.00 0.00 C ATOM 0 H MET A 88 4.258 -9.299 4.527 1.00 0.00 H new ATOM 0 HA MET A 88 4.917 -12.072 3.964 1.00 0.00 H new ATOM 0 HB2 MET A 88 5.755 -9.322 3.451 1.00 0.00 H new ATOM 0 HB3 MET A 88 7.159 -10.210 4.009 1.00 0.00 H new ATOM 0 HG2 MET A 88 5.615 -11.839 2.121 1.00 0.00 H new ATOM 0 HG3 MET A 88 6.009 -10.289 1.403 1.00 0.00 H new ATOM 0 HE1 MET A 88 9.539 -9.771 1.398 1.00 0.00 H new ATOM 0 HE2 MET A 88 8.052 -9.147 2.151 1.00 0.00 H new ATOM 0 HE3 MET A 88 9.298 -9.926 3.155 1.00 0.00 H new ATOM 1345 N ASP A 89 5.656 -11.242 6.885 1.00 0.00 N ATOM 1346 CA ASP A 89 6.388 -11.681 8.098 1.00 0.00 C ATOM 1347 C ASP A 89 5.503 -12.611 8.930 1.00 0.00 C ATOM 1348 O ASP A 89 4.299 -12.455 8.977 1.00 0.00 O ATOM 1349 CB ASP A 89 6.691 -10.395 8.868 1.00 0.00 C ATOM 1350 CG ASP A 89 7.859 -9.662 8.205 1.00 0.00 C ATOM 1351 OD1 ASP A 89 7.864 -9.575 6.988 1.00 0.00 O ATOM 1352 OD2 ASP A 89 8.729 -9.200 8.925 1.00 0.00 O ATOM 0 H ASP A 89 4.855 -10.633 7.056 1.00 0.00 H new ATOM 0 HA ASP A 89 7.298 -12.232 7.859 1.00 0.00 H new ATOM 0 HB2 ASP A 89 5.810 -9.754 8.886 1.00 0.00 H new ATOM 0 HB3 ASP A 89 6.936 -10.629 9.904 1.00 0.00 H new ATOM 1357 N PRO A 90 6.144 -13.549 9.559 1.00 0.00 N ATOM 1358 CA PRO A 90 5.434 -14.534 10.409 1.00 0.00 C ATOM 1359 C PRO A 90 5.017 -13.903 11.740 1.00 0.00 C ATOM 1360 O PRO A 90 4.517 -14.571 12.623 1.00 0.00 O ATOM 1361 CB PRO A 90 6.475 -15.626 10.633 1.00 0.00 C ATOM 1362 CG PRO A 90 7.798 -14.944 10.462 1.00 0.00 C ATOM 1363 CD PRO A 90 7.587 -13.778 9.528 1.00 0.00 C ATOM 0 HA PRO A 90 4.517 -14.906 9.952 1.00 0.00 H new ATOM 0 HB2 PRO A 90 6.382 -16.062 11.628 1.00 0.00 H new ATOM 0 HB3 PRO A 90 6.355 -16.439 9.916 1.00 0.00 H new ATOM 0 HG2 PRO A 90 8.180 -14.601 11.424 1.00 0.00 H new ATOM 0 HG3 PRO A 90 8.536 -15.634 10.053 1.00 0.00 H new ATOM 0 HD2 PRO A 90 8.137 -12.897 9.860 1.00 0.00 H new ATOM 0 HD3 PRO A 90 7.932 -14.008 8.520 1.00 0.00 H new ATOM 1371 N ASN A 91 5.210 -12.624 11.890 1.00 0.00 N ATOM 1372 CA ASN A 91 4.815 -11.958 13.160 1.00 0.00 C ATOM 1373 C ASN A 91 3.534 -11.155 12.939 1.00 0.00 C ATOM 1374 O ASN A 91 2.981 -10.584 13.858 1.00 0.00 O ATOM 1375 CB ASN A 91 5.981 -11.030 13.503 1.00 0.00 C ATOM 1376 CG ASN A 91 6.033 -9.881 12.495 1.00 0.00 C ATOM 1377 OD1 ASN A 91 5.601 -10.025 11.369 1.00 0.00 O ATOM 1378 ND2 ASN A 91 6.545 -8.737 12.856 1.00 0.00 N ATOM 0 H ASN A 91 5.624 -12.011 11.188 1.00 0.00 H new ATOM 0 HA ASN A 91 4.618 -12.668 13.963 1.00 0.00 H new ATOM 0 HB2 ASN A 91 5.862 -10.637 14.513 1.00 0.00 H new ATOM 0 HB3 ASN A 91 6.919 -11.585 13.486 1.00 0.00 H new ATOM 0 HD21 ASN A 91 6.583 -7.963 12.193 1.00 0.00 H new ATOM 0 HD22 ASN A 91 6.908 -8.616 13.802 1.00 0.00 H new ATOM 1385 N VAL A 92 3.059 -11.102 11.722 1.00 0.00 N ATOM 1386 CA VAL A 92 1.816 -10.332 11.443 1.00 0.00 C ATOM 1387 C VAL A 92 0.858 -11.165 10.589 1.00 0.00 C ATOM 1388 O VAL A 92 1.269 -11.859 9.681 1.00 0.00 O ATOM 1389 CB VAL A 92 2.284 -9.101 10.664 1.00 0.00 C ATOM 1390 CG1 VAL A 92 1.075 -8.226 10.327 1.00 0.00 C ATOM 1391 CG2 VAL A 92 3.268 -8.296 11.516 1.00 0.00 C ATOM 0 H VAL A 92 3.479 -11.558 10.912 1.00 0.00 H new ATOM 0 HA VAL A 92 1.282 -10.065 12.355 1.00 0.00 H new ATOM 0 HB VAL A 92 2.776 -9.420 9.745 1.00 0.00 H new ATOM 0 HG11 VAL A 92 1.405 -7.348 9.772 1.00 0.00 H new ATOM 0 HG12 VAL A 92 0.371 -8.796 9.720 1.00 0.00 H new ATOM 0 HG13 VAL A 92 0.586 -7.910 11.249 1.00 0.00 H new ATOM 0 HG21 VAL A 92 3.600 -7.420 10.959 1.00 0.00 H new ATOM 0 HG22 VAL A 92 2.777 -7.977 12.435 1.00 0.00 H new ATOM 0 HG23 VAL A 92 4.129 -8.917 11.762 1.00 0.00 H new ATOM 1401 N ARG A 93 -0.415 -11.101 10.865 1.00 0.00 N ATOM 1402 CA ARG A 93 -1.385 -11.878 10.059 1.00 0.00 C ATOM 1403 C ARG A 93 -1.701 -11.121 8.768 1.00 0.00 C ATOM 1404 O ARG A 93 -1.592 -11.649 7.679 1.00 0.00 O ATOM 1405 CB ARG A 93 -2.634 -11.999 10.931 1.00 0.00 C ATOM 1406 CG ARG A 93 -3.578 -13.041 10.327 1.00 0.00 C ATOM 1407 CD ARG A 93 -5.016 -12.735 10.750 1.00 0.00 C ATOM 1408 NE ARG A 93 -5.549 -14.025 11.268 1.00 0.00 N ATOM 1409 CZ ARG A 93 -5.619 -15.065 10.482 1.00 0.00 C ATOM 1410 NH1 ARG A 93 -6.630 -15.202 9.669 1.00 0.00 N ATOM 1411 NH2 ARG A 93 -4.678 -15.968 10.511 1.00 0.00 N ATOM 0 H ARG A 93 -0.821 -10.542 11.615 1.00 0.00 H new ATOM 0 HA ARG A 93 -1.000 -12.858 9.777 1.00 0.00 H new ATOM 0 HB2 ARG A 93 -2.356 -12.288 11.945 1.00 0.00 H new ATOM 0 HB3 ARG A 93 -3.137 -11.034 11.001 1.00 0.00 H new ATOM 0 HG2 ARG A 93 -3.498 -13.032 9.240 1.00 0.00 H new ATOM 0 HG3 ARG A 93 -3.295 -14.040 10.660 1.00 0.00 H new ATOM 0 HD2 ARG A 93 -5.045 -11.960 11.516 1.00 0.00 H new ATOM 0 HD3 ARG A 93 -5.607 -12.374 9.908 1.00 0.00 H new ATOM 0 HE ARG A 93 -5.859 -14.096 12.237 1.00 0.00 H new ATOM 0 HH11 ARG A 93 -7.366 -14.496 9.647 1.00 0.00 H new ATOM 0 HH12 ARG A 93 -6.684 -16.015 9.055 1.00 0.00 H new ATOM 0 HH21 ARG A 93 -3.888 -15.861 11.148 1.00 0.00 H new ATOM 0 HH22 ARG A 93 -4.732 -16.781 9.897 1.00 0.00 H new ATOM 1425 N TRP A 94 -2.086 -9.880 8.888 1.00 0.00 N ATOM 1426 CA TRP A 94 -2.404 -9.070 7.678 1.00 0.00 C ATOM 1427 C TRP A 94 -2.349 -7.580 8.022 1.00 0.00 C ATOM 1428 O TRP A 94 -2.225 -7.206 9.172 1.00 0.00 O ATOM 1429 CB TRP A 94 -3.821 -9.483 7.283 1.00 0.00 C ATOM 1430 CG TRP A 94 -4.791 -8.948 8.286 1.00 0.00 C ATOM 1431 CD1 TRP A 94 -5.086 -9.530 9.471 1.00 0.00 C ATOM 1432 CD2 TRP A 94 -5.596 -7.736 8.212 1.00 0.00 C ATOM 1433 NE1 TRP A 94 -6.021 -8.751 10.130 1.00 0.00 N ATOM 1434 CE2 TRP A 94 -6.366 -7.635 9.394 1.00 0.00 C ATOM 1435 CE3 TRP A 94 -5.729 -6.726 7.243 1.00 0.00 C ATOM 1436 CZ2 TRP A 94 -7.239 -6.568 9.607 1.00 0.00 C ATOM 1437 CZ3 TRP A 94 -6.607 -5.651 7.454 1.00 0.00 C ATOM 1438 CH2 TRP A 94 -7.360 -5.572 8.634 1.00 0.00 C ATOM 0 H TRP A 94 -2.194 -9.390 9.776 1.00 0.00 H new ATOM 0 HA TRP A 94 -1.696 -9.237 6.866 1.00 0.00 H new ATOM 0 HB2 TRP A 94 -4.060 -9.101 6.290 1.00 0.00 H new ATOM 0 HB3 TRP A 94 -3.895 -10.569 7.233 1.00 0.00 H new ATOM 0 HD1 TRP A 94 -4.662 -10.451 9.842 1.00 0.00 H new ATOM 0 HE1 TRP A 94 -6.408 -8.974 11.047 1.00 0.00 H new ATOM 0 HE3 TRP A 94 -5.152 -6.777 6.331 1.00 0.00 H new ATOM 0 HZ2 TRP A 94 -7.817 -6.512 10.517 1.00 0.00 H new ATOM 0 HZ3 TRP A 94 -6.703 -4.881 6.703 1.00 0.00 H new ATOM 0 HH2 TRP A 94 -8.033 -4.742 8.791 1.00 0.00 H new ATOM 1449 N GLU A 95 -2.437 -6.724 7.042 1.00 0.00 N ATOM 1450 CA GLU A 95 -2.384 -5.262 7.336 1.00 0.00 C ATOM 1451 C GLU A 95 -3.044 -4.460 6.213 1.00 0.00 C ATOM 1452 O GLU A 95 -3.067 -4.872 5.070 1.00 0.00 O ATOM 1453 CB GLU A 95 -0.895 -4.931 7.420 1.00 0.00 C ATOM 1454 CG GLU A 95 -0.629 -4.075 8.659 1.00 0.00 C ATOM 1455 CD GLU A 95 -0.986 -4.871 9.916 1.00 0.00 C ATOM 1456 OE1 GLU A 95 -2.157 -4.907 10.257 1.00 0.00 O ATOM 1457 OE2 GLU A 95 -0.083 -5.432 10.515 1.00 0.00 O ATOM 0 H GLU A 95 -2.543 -6.969 6.058 1.00 0.00 H new ATOM 0 HA GLU A 95 -2.916 -5.012 8.254 1.00 0.00 H new ATOM 0 HB2 GLU A 95 -0.310 -5.850 7.468 1.00 0.00 H new ATOM 0 HB3 GLU A 95 -0.579 -4.398 6.523 1.00 0.00 H new ATOM 0 HG2 GLU A 95 0.419 -3.777 8.690 1.00 0.00 H new ATOM 0 HG3 GLU A 95 -1.219 -3.160 8.615 1.00 0.00 H new ATOM 1464 N TYR A 96 -3.573 -3.311 6.533 1.00 0.00 N ATOM 1465 CA TYR A 96 -4.223 -2.473 5.488 1.00 0.00 C ATOM 1466 C TYR A 96 -3.154 -1.825 4.606 1.00 0.00 C ATOM 1467 O TYR A 96 -1.977 -1.880 4.904 1.00 0.00 O ATOM 1468 CB TYR A 96 -4.999 -1.406 6.261 1.00 0.00 C ATOM 1469 CG TYR A 96 -6.455 -1.798 6.346 1.00 0.00 C ATOM 1470 CD1 TYR A 96 -7.151 -2.168 5.188 1.00 0.00 C ATOM 1471 CD2 TYR A 96 -7.109 -1.788 7.583 1.00 0.00 C ATOM 1472 CE1 TYR A 96 -8.502 -2.528 5.270 1.00 0.00 C ATOM 1473 CE2 TYR A 96 -8.460 -2.147 7.664 1.00 0.00 C ATOM 1474 CZ TYR A 96 -9.157 -2.517 6.508 1.00 0.00 C ATOM 1475 OH TYR A 96 -10.489 -2.870 6.587 1.00 0.00 O ATOM 0 H TYR A 96 -3.583 -2.917 7.474 1.00 0.00 H new ATOM 0 HA TYR A 96 -4.874 -3.052 4.834 1.00 0.00 H new ATOM 0 HB2 TYR A 96 -4.583 -1.294 7.262 1.00 0.00 H new ATOM 0 HB3 TYR A 96 -4.901 -0.440 5.765 1.00 0.00 H new ATOM 0 HD1 TYR A 96 -6.646 -2.176 4.233 1.00 0.00 H new ATOM 0 HD2 TYR A 96 -6.572 -1.503 8.476 1.00 0.00 H new ATOM 0 HE1 TYR A 96 -9.039 -2.814 4.378 1.00 0.00 H new ATOM 0 HE2 TYR A 96 -8.964 -2.138 8.619 1.00 0.00 H new ATOM 0 HH TYR A 96 -10.789 -2.810 7.518 1.00 0.00 H new ATOM 1485 N CYS A 97 -3.548 -1.217 3.524 1.00 0.00 N ATOM 1486 CA CYS A 97 -2.543 -0.574 2.630 1.00 0.00 C ATOM 1487 C CYS A 97 -2.599 0.949 2.756 1.00 0.00 C ATOM 1488 O CYS A 97 -3.657 1.537 2.863 1.00 0.00 O ATOM 1489 CB CYS A 97 -2.942 -1.003 1.222 1.00 0.00 C ATOM 1490 SG CYS A 97 -2.645 -2.774 1.027 1.00 0.00 S ATOM 0 H CYS A 97 -4.518 -1.137 3.219 1.00 0.00 H new ATOM 0 HA CYS A 97 -1.525 -0.871 2.883 1.00 0.00 H new ATOM 0 HB2 CYS A 97 -3.994 -0.778 1.046 1.00 0.00 H new ATOM 0 HB3 CYS A 97 -2.368 -0.443 0.483 1.00 0.00 H new ATOM 1495 N ASN A 98 -1.464 1.591 2.736 1.00 0.00 N ATOM 1496 CA ASN A 98 -1.444 3.081 2.846 1.00 0.00 C ATOM 1497 C ASN A 98 -2.262 3.706 1.717 1.00 0.00 C ATOM 1498 O ASN A 98 -1.723 4.121 0.710 1.00 0.00 O ATOM 1499 CB ASN A 98 0.022 3.478 2.694 1.00 0.00 C ATOM 1500 CG ASN A 98 0.617 3.785 4.070 1.00 0.00 C ATOM 1501 OD1 ASN A 98 -0.084 3.787 5.062 1.00 0.00 O ATOM 1502 ND2 ASN A 98 1.892 4.048 4.172 1.00 0.00 N ATOM 0 H ASN A 98 -0.548 1.150 2.648 1.00 0.00 H new ATOM 0 HA ASN A 98 -1.870 3.421 3.790 1.00 0.00 H new ATOM 0 HB2 ASN A 98 0.580 2.672 2.217 1.00 0.00 H new ATOM 0 HB3 ASN A 98 0.107 4.351 2.047 1.00 0.00 H new ATOM 0 HD21 ASN A 98 2.299 4.255 5.084 1.00 0.00 H new ATOM 0 HD22 ASN A 98 2.481 4.046 3.339 1.00 0.00 H new ATOM 1509 N LEU A 99 -3.552 3.785 1.867 1.00 0.00 N ATOM 1510 CA LEU A 99 -4.375 4.393 0.787 1.00 0.00 C ATOM 1511 C LEU A 99 -5.445 5.310 1.378 1.00 0.00 C ATOM 1512 O LEU A 99 -6.094 4.984 2.352 1.00 0.00 O ATOM 1513 CB LEU A 99 -5.017 3.210 0.066 1.00 0.00 C ATOM 1514 CG LEU A 99 -3.924 2.373 -0.597 1.00 0.00 C ATOM 1515 CD1 LEU A 99 -4.500 1.020 -1.008 1.00 0.00 C ATOM 1516 CD2 LEU A 99 -3.405 3.105 -1.836 1.00 0.00 C ATOM 0 H LEU A 99 -4.070 3.458 2.683 1.00 0.00 H new ATOM 0 HA LEU A 99 -3.778 5.007 0.113 1.00 0.00 H new ATOM 0 HB2 LEU A 99 -5.580 2.600 0.772 1.00 0.00 H new ATOM 0 HB3 LEU A 99 -5.724 3.566 -0.683 1.00 0.00 H new ATOM 0 HG LEU A 99 -3.104 2.221 0.105 1.00 0.00 H new ATOM 0 HD11 LEU A 99 -3.721 0.422 -1.481 1.00 0.00 H new ATOM 0 HD12 LEU A 99 -4.872 0.499 -0.125 1.00 0.00 H new ATOM 0 HD13 LEU A 99 -5.319 1.172 -1.711 1.00 0.00 H new ATOM 0 HD21 LEU A 99 -2.625 2.509 -2.310 1.00 0.00 H new ATOM 0 HD22 LEU A 99 -4.224 3.256 -2.539 1.00 0.00 H new ATOM 0 HD23 LEU A 99 -2.995 4.072 -1.543 1.00 0.00 H new ATOM 1528 N THR A 100 -5.635 6.453 0.786 1.00 0.00 N ATOM 1529 CA THR A 100 -6.661 7.402 1.291 1.00 0.00 C ATOM 1530 C THR A 100 -7.810 7.511 0.291 1.00 0.00 C ATOM 1531 O THR A 100 -7.659 7.211 -0.875 1.00 0.00 O ATOM 1532 CB THR A 100 -5.942 8.740 1.409 1.00 0.00 C ATOM 1533 OG1 THR A 100 -5.609 9.212 0.111 1.00 0.00 O ATOM 1534 CG2 THR A 100 -4.668 8.566 2.234 1.00 0.00 C ATOM 0 H THR A 100 -5.119 6.773 -0.033 1.00 0.00 H new ATOM 0 HA THR A 100 -7.086 7.080 2.242 1.00 0.00 H new ATOM 0 HB THR A 100 -6.594 9.461 1.902 1.00 0.00 H new ATOM 0 HG1 THR A 100 -4.643 9.129 -0.030 1.00 0.00 H new ATOM 0 HG21 THR A 100 -4.155 9.524 2.317 1.00 0.00 H new ATOM 0 HG22 THR A 100 -4.926 8.204 3.229 1.00 0.00 H new ATOM 0 HG23 THR A 100 -4.013 7.845 1.744 1.00 0.00 H new ATOM 1542 N GLN A 101 -8.953 7.944 0.733 1.00 0.00 N ATOM 1543 CA GLN A 101 -10.105 8.076 -0.204 1.00 0.00 C ATOM 1544 C GLN A 101 -9.830 9.198 -1.208 1.00 0.00 C ATOM 1545 O GLN A 101 -10.212 10.333 -1.003 1.00 0.00 O ATOM 1546 CB GLN A 101 -11.301 8.426 0.682 1.00 0.00 C ATOM 1547 CG GLN A 101 -12.587 7.931 0.018 1.00 0.00 C ATOM 1548 CD GLN A 101 -13.606 7.555 1.094 1.00 0.00 C ATOM 1549 OE1 GLN A 101 -13.707 6.310 1.472 1.00 0.00 O flip ATOM 1550 NE2 GLN A 101 -14.318 8.403 1.596 1.00 0.00 N flip ATOM 0 H GLN A 101 -9.143 8.212 1.699 1.00 0.00 H new ATOM 0 HA GLN A 101 -10.282 7.167 -0.779 1.00 0.00 H new ATOM 0 HB2 GLN A 101 -11.186 7.968 1.664 1.00 0.00 H new ATOM 0 HB3 GLN A 101 -11.350 9.504 0.837 1.00 0.00 H new ATOM 0 HG2 GLN A 101 -12.996 8.706 -0.630 1.00 0.00 H new ATOM 0 HG3 GLN A 101 -12.374 7.068 -0.613 1.00 0.00 H new ATOM 0 HE21 GLN A 101 -14.239 9.376 1.300 1.00 0.00 H new ATOM 0 HE22 GLN A 101 -14.995 8.142 2.313 1.00 0.00 H new ATOM 1559 N CYS A 102 -9.158 8.895 -2.288 1.00 0.00 N ATOM 1560 CA CYS A 102 -8.847 9.945 -3.292 1.00 0.00 C ATOM 1561 C CYS A 102 -10.048 10.875 -3.518 1.00 0.00 C ATOM 1562 O CYS A 102 -9.910 12.081 -3.468 1.00 0.00 O ATOM 1563 CB CYS A 102 -8.508 9.180 -4.571 1.00 0.00 C ATOM 1564 SG CYS A 102 -6.791 9.519 -5.036 1.00 0.00 S ATOM 0 H CYS A 102 -8.812 7.963 -2.515 1.00 0.00 H new ATOM 0 HA CYS A 102 -8.028 10.585 -2.964 1.00 0.00 H new ATOM 0 HB2 CYS A 102 -8.650 8.110 -4.417 1.00 0.00 H new ATOM 0 HB3 CYS A 102 -9.180 9.478 -5.376 1.00 0.00 H new