USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 292 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 27 CYS SG : rot 158:sc= 0.824 USER MOD Set 1.2: A 30 CYS SG : rot -31:sc= -1.13! USER MOD Set 1.3: A 60 CYS SG : rot -129:sc= 1.35 USER MOD Set 1.4: A 63 CYS SG : rot 104:sc= -2.74! USER MOD Single : A 24 MET CE :methyl -143:sc= -1.7 (180deg=-4.86!) USER MOD Single : A 25 MET CE :methyl -110:sc= -5.86! (180deg=-13.3!) USER MOD Single : A 26 GLN : amide:sc= -0.0908 X(o=-0.091,f=-0.43) USER MOD Single : A 29 LYS NZ :NH3+ 149:sc= -0.27 (180deg=-1.31!) USER MOD Single : A 35 HIS : no HD1:sc= -0.444 X(o=-0.44,f=-0.28) USER MOD Single : A 36 SER OG : rot 180:sc= -0.295 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 CYS SG : rot 180:sc= -2.53! USER MOD Single : A 40 ASN : amide:sc= -0.255 K(o=-0.26,f=-1.5!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 MET CE :methyl 178:sc= -7.09! (180deg=-7.24!) USER MOD Single : A 46 TYR OH : rot -144:sc= 0.0746 USER MOD Single : A 50 SER OG : rot 83:sc= 0.294 USER MOD Single : A 51 ASN : amide:sc= -0.257 X(o=-0.26,f=-0.1) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot -90:sc= -3.2! USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -0.52 X(o=-0.52,f=-0.045) USER MOD ----------------------------------------------------------------- ATOM 330 N MET A 24 -7.035 -3.807 1.665 1.00 0.00 N ATOM 331 CA MET A 24 -5.683 -3.281 1.507 1.00 0.00 C ATOM 332 C MET A 24 -4.731 -3.883 2.541 1.00 0.00 C ATOM 333 O MET A 24 -5.168 -4.431 3.552 1.00 0.00 O ATOM 334 CB MET A 24 -5.691 -1.757 1.626 1.00 0.00 C ATOM 335 CG MET A 24 -6.411 -1.064 0.481 1.00 0.00 C ATOM 336 SD MET A 24 -6.141 0.718 0.464 1.00 0.00 S ATOM 337 CE MET A 24 -4.592 0.816 -0.432 1.00 0.00 C ATOM 0 HA MET A 24 -5.328 -3.560 0.515 1.00 0.00 H new ATOM 0 HB2 MET A 24 -6.166 -1.476 2.566 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.663 -1.398 1.668 1.00 0.00 H new ATOM 0 HG2 MET A 24 -6.072 -1.487 -0.465 1.00 0.00 H new ATOM 0 HG3 MET A 24 -7.480 -1.264 0.555 1.00 0.00 H new ATOM 0 HE1 MET A 24 -3.977 1.611 -0.010 1.00 0.00 H new ATOM 0 HE2 MET A 24 -4.063 -0.134 -0.350 1.00 0.00 H new ATOM 0 HE3 MET A 24 -4.792 1.030 -1.482 1.00 0.00 H new ATOM 347 N MET A 25 -3.429 -3.780 2.273 1.00 0.00 N ATOM 348 CA MET A 25 -2.405 -4.313 3.169 1.00 0.00 C ATOM 349 C MET A 25 -1.630 -3.199 3.859 1.00 0.00 C ATOM 350 O MET A 25 -1.153 -2.275 3.209 1.00 0.00 O ATOM 351 CB MET A 25 -1.423 -5.178 2.390 1.00 0.00 C ATOM 352 CG MET A 25 -1.485 -6.640 2.768 1.00 0.00 C ATOM 353 SD MET A 25 -1.147 -6.935 4.513 1.00 0.00 S ATOM 354 CE MET A 25 -1.650 -8.648 4.650 1.00 0.00 C ATOM 0 H MET A 25 -3.058 -3.329 1.437 1.00 0.00 H new ATOM 0 HA MET A 25 -2.916 -4.909 3.926 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.626 -5.076 1.324 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.411 -4.809 2.558 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.473 -7.030 2.525 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.766 -7.195 2.166 1.00 0.00 H new ATOM 0 HE1 MET A 25 -2.564 -8.713 5.240 1.00 0.00 H new ATOM 0 HE2 MET A 25 -1.831 -9.055 3.655 1.00 0.00 H new ATOM 0 HE3 MET A 25 -0.862 -9.221 5.138 1.00 0.00 H new ATOM 364 N GLN A 26 -1.482 -3.310 5.170 1.00 0.00 N ATOM 365 CA GLN A 26 -0.738 -2.317 5.934 1.00 0.00 C ATOM 366 C GLN A 26 0.751 -2.642 5.945 1.00 0.00 C ATOM 367 O GLN A 26 1.179 -3.607 6.576 1.00 0.00 O ATOM 368 CB GLN A 26 -1.270 -2.244 7.366 1.00 0.00 C ATOM 369 CG GLN A 26 -0.672 -1.108 8.181 1.00 0.00 C ATOM 370 CD GLN A 26 -1.618 -0.601 9.253 1.00 0.00 C ATOM 371 OE1 GLN A 26 -2.456 -1.347 9.760 1.00 0.00 O ATOM 372 NE2 GLN A 26 -1.491 0.676 9.606 1.00 0.00 N ATOM 0 H GLN A 26 -1.865 -4.074 5.727 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.874 -1.348 5.454 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.353 -2.128 7.337 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.064 -3.189 7.870 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.252 -1.448 8.648 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.409 -0.286 7.515 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.783 1.260 9.161 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.101 1.070 10.322 1.00 0.00 H new ATOM 381 N CYS A 27 1.538 -1.835 5.244 1.00 0.00 N ATOM 382 CA CYS A 27 2.972 -2.047 5.181 1.00 0.00 C ATOM 383 C CYS A 27 3.602 -1.926 6.575 1.00 0.00 C ATOM 384 O CYS A 27 3.023 -1.321 7.472 1.00 0.00 O ATOM 385 CB CYS A 27 3.584 -1.040 4.207 1.00 0.00 C ATOM 386 SG CYS A 27 5.381 -1.107 4.090 1.00 0.00 S ATOM 0 H CYS A 27 1.205 -1.030 4.713 1.00 0.00 H new ATOM 0 HA CYS A 27 3.175 -3.056 4.822 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.162 -1.210 3.216 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.290 -0.035 4.511 1.00 0.00 H new ATOM 0 HG CYS A 27 5.762 -0.586 2.961 1.00 0.00 H new ATOM 391 N GLY A 28 4.783 -2.512 6.760 1.00 0.00 N ATOM 392 CA GLY A 28 5.444 -2.447 8.054 1.00 0.00 C ATOM 393 C GLY A 28 6.555 -1.418 8.080 1.00 0.00 C ATOM 394 O GLY A 28 7.000 -0.995 9.146 1.00 0.00 O ATOM 0 H GLY A 28 5.292 -3.028 6.042 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.710 -2.206 8.823 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.853 -3.427 8.300 1.00 0.00 H new ATOM 398 N LYS A 29 7.001 -1.014 6.897 1.00 0.00 N ATOM 399 CA LYS A 29 8.061 -0.029 6.764 1.00 0.00 C ATOM 400 C LYS A 29 7.480 1.386 6.786 1.00 0.00 C ATOM 401 O LYS A 29 7.843 2.202 7.633 1.00 0.00 O ATOM 402 CB LYS A 29 8.828 -0.261 5.460 1.00 0.00 C ATOM 403 CG LYS A 29 10.333 -0.398 5.644 1.00 0.00 C ATOM 404 CD LYS A 29 10.969 -1.220 4.530 1.00 0.00 C ATOM 405 CE LYS A 29 11.720 -0.336 3.545 1.00 0.00 C ATOM 406 NZ LYS A 29 12.734 0.515 4.226 1.00 0.00 N ATOM 0 H LYS A 29 6.639 -1.359 6.008 1.00 0.00 H new ATOM 0 HA LYS A 29 8.746 -0.137 7.605 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.447 -1.163 4.982 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.629 0.568 4.781 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.787 0.592 5.669 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.540 -0.868 6.605 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.654 -1.950 4.961 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.196 -1.780 4.003 1.00 0.00 H new ATOM 0 HE2 LYS A 29 12.212 -0.960 2.799 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.011 0.299 3.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 13.534 0.684 3.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 12.303 1.424 4.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 13.074 0.032 5.082 1.00 0.00 H new ATOM 420 N CYS A 30 6.563 1.667 5.863 1.00 0.00 N ATOM 421 CA CYS A 30 5.925 2.977 5.795 1.00 0.00 C ATOM 422 C CYS A 30 4.460 2.886 6.223 1.00 0.00 C ATOM 423 O CYS A 30 3.730 3.876 6.201 1.00 0.00 O ATOM 424 CB CYS A 30 6.043 3.558 4.384 1.00 0.00 C ATOM 425 SG CYS A 30 5.218 2.584 3.110 1.00 0.00 S ATOM 0 H CYS A 30 6.246 1.006 5.154 1.00 0.00 H new ATOM 0 HA CYS A 30 6.439 3.647 6.485 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.626 4.565 4.382 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.099 3.650 4.128 1.00 0.00 H new ATOM 0 HG CYS A 30 5.248 1.326 3.438 1.00 0.00 H new ATOM 430 N ASP A 31 4.045 1.683 6.620 1.00 0.00 N ATOM 431 CA ASP A 31 2.682 1.437 7.068 1.00 0.00 C ATOM 432 C ASP A 31 1.650 1.789 5.999 1.00 0.00 C ATOM 433 O ASP A 31 0.461 1.899 6.295 1.00 0.00 O ATOM 434 CB ASP A 31 2.397 2.216 8.354 1.00 0.00 C ATOM 435 CG ASP A 31 2.096 1.305 9.530 1.00 0.00 C ATOM 436 OD1 ASP A 31 2.904 0.390 9.796 1.00 0.00 O ATOM 437 OD2 ASP A 31 1.052 1.508 10.188 1.00 0.00 O ATOM 0 H ASP A 31 4.644 0.858 6.639 1.00 0.00 H new ATOM 0 HA ASP A 31 2.595 0.369 7.265 1.00 0.00 H new ATOM 0 HB2 ASP A 31 3.256 2.842 8.594 1.00 0.00 H new ATOM 0 HB3 ASP A 31 1.552 2.884 8.190 1.00 0.00 H new ATOM 442 N ARG A 32 2.097 1.963 4.757 1.00 0.00 N ATOM 443 CA ARG A 32 1.187 2.299 3.675 1.00 0.00 C ATOM 444 C ARG A 32 0.306 1.118 3.304 1.00 0.00 C ATOM 445 O ARG A 32 0.712 -0.040 3.412 1.00 0.00 O ATOM 446 CB ARG A 32 1.953 2.767 2.444 1.00 0.00 C ATOM 447 CG ARG A 32 2.183 4.266 2.399 1.00 0.00 C ATOM 448 CD ARG A 32 2.572 4.711 1.004 1.00 0.00 C ATOM 449 NE ARG A 32 2.477 6.161 0.843 1.00 0.00 N ATOM 450 CZ ARG A 32 3.422 6.913 0.281 1.00 0.00 C ATOM 451 NH1 ARG A 32 4.543 6.364 -0.169 1.00 0.00 N ATOM 452 NH2 ARG A 32 3.248 8.223 0.175 1.00 0.00 N ATOM 0 H ARG A 32 3.075 1.877 4.481 1.00 0.00 H new ATOM 0 HA ARG A 32 0.552 3.110 4.031 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.917 2.260 2.413 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.406 2.466 1.551 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.278 4.786 2.712 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.968 4.539 3.104 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.592 4.389 0.792 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.926 4.223 0.275 1.00 0.00 H new ATOM 0 HE ARG A 32 1.635 6.626 1.182 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.687 5.358 -0.086 1.00 0.00 H new ATOM 0 HH12 ARG A 32 5.261 6.948 -0.598 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.392 8.654 0.524 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.971 8.800 -0.255 1.00 0.00 H new ATOM 466 N TRP A 33 -0.903 1.427 2.866 1.00 0.00 N ATOM 467 CA TRP A 33 -1.852 0.400 2.472 1.00 0.00 C ATOM 468 C TRP A 33 -1.703 0.032 0.998 1.00 0.00 C ATOM 469 O TRP A 33 -1.854 0.883 0.121 1.00 0.00 O ATOM 470 CB TRP A 33 -3.283 0.858 2.761 1.00 0.00 C ATOM 471 CG TRP A 33 -3.627 0.853 4.222 1.00 0.00 C ATOM 472 CD1 TRP A 33 -3.516 1.898 5.091 1.00 0.00 C ATOM 473 CD2 TRP A 33 -4.135 -0.249 4.983 1.00 0.00 C ATOM 474 NE1 TRP A 33 -3.927 1.514 6.346 1.00 0.00 N ATOM 475 CE2 TRP A 33 -4.313 0.201 6.304 1.00 0.00 C ATOM 476 CE3 TRP A 33 -4.461 -1.570 4.676 1.00 0.00 C ATOM 477 CZ2 TRP A 33 -4.800 -0.626 7.313 1.00 0.00 C ATOM 478 CZ3 TRP A 33 -4.944 -2.389 5.680 1.00 0.00 C ATOM 479 CH2 TRP A 33 -5.111 -1.914 6.982 1.00 0.00 C ATOM 0 H TRP A 33 -1.250 2.382 2.774 1.00 0.00 H new ATOM 0 HA TRP A 33 -1.637 -0.492 3.061 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -3.421 1.865 2.366 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -3.979 0.209 2.229 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -3.158 2.883 4.832 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -3.942 2.110 7.173 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -4.338 -1.947 3.671 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -4.927 -0.262 8.322 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -5.196 -3.414 5.453 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -5.494 -2.578 7.743 1.00 0.00 H new ATOM 490 N VAL A 34 -1.421 -1.239 0.726 1.00 0.00 N ATOM 491 CA VAL A 34 -1.272 -1.708 -0.647 1.00 0.00 C ATOM 492 C VAL A 34 -2.443 -2.617 -0.996 1.00 0.00 C ATOM 493 O VAL A 34 -2.946 -3.345 -0.145 1.00 0.00 O ATOM 494 CB VAL A 34 0.048 -2.484 -0.857 1.00 0.00 C ATOM 495 CG1 VAL A 34 0.388 -2.584 -2.338 1.00 0.00 C ATOM 496 CG2 VAL A 34 1.188 -1.829 -0.098 1.00 0.00 C ATOM 0 H VAL A 34 -1.292 -1.960 1.436 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.253 -0.833 -1.296 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.091 -3.492 -0.466 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.321 -3.134 -2.461 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.413 -3.107 -2.861 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.500 -1.583 -2.754 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.106 -2.394 -0.262 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.322 -0.807 -0.453 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.956 -1.815 0.967 1.00 0.00 H new ATOM 506 N HIS A 35 -2.889 -2.558 -2.242 1.00 0.00 N ATOM 507 CA HIS A 35 -4.018 -3.359 -2.683 1.00 0.00 C ATOM 508 C HIS A 35 -3.731 -4.838 -2.501 1.00 0.00 C ATOM 509 O HIS A 35 -2.789 -5.376 -3.081 1.00 0.00 O ATOM 510 CB HIS A 35 -4.306 -3.071 -4.152 1.00 0.00 C ATOM 511 CG HIS A 35 -5.550 -2.282 -4.399 1.00 0.00 C ATOM 512 ND1 HIS A 35 -5.600 -1.365 -5.416 1.00 0.00 N ATOM 513 CD2 HIS A 35 -6.739 -2.284 -3.743 1.00 0.00 C ATOM 514 CE1 HIS A 35 -6.800 -0.826 -5.358 1.00 0.00 C ATOM 515 NE2 HIS A 35 -7.530 -1.351 -4.363 1.00 0.00 N ATOM 0 H HIS A 35 -2.485 -1.963 -2.965 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.887 -3.097 -2.079 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.459 -2.531 -4.576 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.380 -4.018 -4.687 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -7.009 -2.900 -2.898 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.153 -0.056 -6.029 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -8.488 -1.104 -4.115 1.00 0.00 H new ATOM 523 N SER A 36 -4.555 -5.496 -1.706 1.00 0.00 N ATOM 524 CA SER A 36 -4.394 -6.916 -1.469 1.00 0.00 C ATOM 525 C SER A 36 -4.504 -7.698 -2.774 1.00 0.00 C ATOM 526 O SER A 36 -3.718 -8.598 -3.042 1.00 0.00 O ATOM 527 CB SER A 36 -5.446 -7.406 -0.486 1.00 0.00 C ATOM 528 OG SER A 36 -6.653 -7.700 -1.165 1.00 0.00 O ATOM 0 H SER A 36 -5.341 -5.069 -1.215 1.00 0.00 H new ATOM 0 HA SER A 36 -3.403 -7.081 -1.047 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.085 -8.296 0.030 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.624 -6.646 0.275 1.00 0.00 H new ATOM 0 HG SER A 36 -7.322 -8.016 -0.522 1.00 0.00 H new ATOM 534 N LYS A 37 -5.505 -7.359 -3.574 1.00 0.00 N ATOM 535 CA LYS A 37 -5.727 -8.049 -4.835 1.00 0.00 C ATOM 536 C LYS A 37 -4.782 -7.550 -5.926 1.00 0.00 C ATOM 537 O LYS A 37 -4.173 -8.348 -6.636 1.00 0.00 O ATOM 538 CB LYS A 37 -7.183 -7.887 -5.279 1.00 0.00 C ATOM 539 CG LYS A 37 -7.910 -9.210 -5.463 1.00 0.00 C ATOM 540 CD LYS A 37 -8.081 -9.947 -4.141 1.00 0.00 C ATOM 541 CE LYS A 37 -9.510 -9.852 -3.623 1.00 0.00 C ATOM 542 NZ LYS A 37 -9.995 -11.150 -3.074 1.00 0.00 N ATOM 0 H LYS A 37 -6.173 -6.614 -3.373 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.517 -9.107 -4.675 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.716 -7.288 -4.540 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.209 -7.333 -6.217 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.888 -9.029 -5.908 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.354 -9.837 -6.160 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.810 -10.995 -4.271 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.397 -9.530 -3.401 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.564 -9.088 -2.847 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.168 -9.532 -4.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.971 -11.040 -2.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.969 -11.874 -3.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.384 -11.443 -2.285 1.00 0.00 H new ATOM 556 N CYS A 38 -4.674 -6.231 -6.068 1.00 0.00 N ATOM 557 CA CYS A 38 -3.810 -5.650 -7.093 1.00 0.00 C ATOM 558 C CYS A 38 -2.341 -6.009 -6.856 1.00 0.00 C ATOM 559 O CYS A 38 -1.595 -6.244 -7.807 1.00 0.00 O ATOM 560 CB CYS A 38 -4.015 -4.123 -7.176 1.00 0.00 C ATOM 561 SG CYS A 38 -2.554 -3.113 -6.825 1.00 0.00 S ATOM 0 H CYS A 38 -5.169 -5.550 -5.492 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.092 -6.078 -8.055 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.372 -3.877 -8.176 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.804 -3.843 -6.478 1.00 0.00 H new ATOM 0 HG CYS A 38 -2.861 -1.854 -6.931 1.00 0.00 H new ATOM 566 N GLU A 39 -1.931 -6.067 -5.592 1.00 0.00 N ATOM 567 CA GLU A 39 -0.550 -6.412 -5.262 1.00 0.00 C ATOM 568 C GLU A 39 -0.278 -7.902 -5.503 1.00 0.00 C ATOM 569 O GLU A 39 0.789 -8.408 -5.161 1.00 0.00 O ATOM 570 CB GLU A 39 -0.242 -6.043 -3.803 1.00 0.00 C ATOM 571 CG GLU A 39 1.188 -6.342 -3.364 1.00 0.00 C ATOM 572 CD GLU A 39 2.234 -5.562 -4.139 1.00 0.00 C ATOM 573 OE1 GLU A 39 1.935 -5.112 -5.263 1.00 0.00 O ATOM 574 OE2 GLU A 39 3.357 -5.400 -3.616 1.00 0.00 O ATOM 0 H GLU A 39 -2.528 -5.882 -4.786 1.00 0.00 H new ATOM 0 HA GLU A 39 0.106 -5.839 -5.918 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -0.438 -4.980 -3.661 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -0.929 -6.583 -3.152 1.00 0.00 H new ATOM 0 HG2 GLU A 39 1.289 -6.115 -2.303 1.00 0.00 H new ATOM 0 HG3 GLU A 39 1.380 -7.408 -3.481 1.00 0.00 H new ATOM 581 N ASN A 40 -1.242 -8.603 -6.103 1.00 0.00 N ATOM 582 CA ASN A 40 -1.092 -10.027 -6.393 1.00 0.00 C ATOM 583 C ASN A 40 -0.996 -10.849 -5.110 1.00 0.00 C ATOM 584 O ASN A 40 -0.351 -11.896 -5.083 1.00 0.00 O ATOM 585 CB ASN A 40 0.146 -10.262 -7.261 1.00 0.00 C ATOM 586 CG ASN A 40 -0.209 -10.450 -8.722 1.00 0.00 C ATOM 587 OD1 ASN A 40 -1.281 -10.955 -9.052 1.00 0.00 O ATOM 588 ND2 ASN A 40 0.692 -10.042 -9.606 1.00 0.00 N ATOM 0 H ASN A 40 -2.134 -8.206 -6.397 1.00 0.00 H new ATOM 0 HA ASN A 40 -1.979 -10.353 -6.937 1.00 0.00 H new ATOM 0 HB2 ASN A 40 0.825 -9.416 -7.160 1.00 0.00 H new ATOM 0 HB3 ASN A 40 0.678 -11.143 -6.902 1.00 0.00 H new ATOM 0 HD21 ASN A 40 0.508 -10.142 -10.604 1.00 0.00 H new ATOM 0 HD22 ASN A 40 1.568 -9.628 -9.287 1.00 0.00 H new ATOM 595 N LEU A 41 -1.643 -10.370 -4.052 1.00 0.00 N ATOM 596 CA LEU A 41 -1.633 -11.067 -2.768 1.00 0.00 C ATOM 597 C LEU A 41 -2.695 -12.162 -2.726 1.00 0.00 C ATOM 598 O LEU A 41 -3.888 -11.868 -2.682 1.00 0.00 O ATOM 599 CB LEU A 41 -1.902 -10.086 -1.624 1.00 0.00 C ATOM 600 CG LEU A 41 -0.685 -9.353 -1.074 1.00 0.00 C ATOM 601 CD1 LEU A 41 -1.122 -8.290 -0.078 1.00 0.00 C ATOM 602 CD2 LEU A 41 0.256 -10.343 -0.420 1.00 0.00 C ATOM 0 H LEU A 41 -2.181 -9.503 -4.057 1.00 0.00 H new ATOM 0 HA LEU A 41 -0.647 -11.516 -2.651 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.623 -9.345 -1.969 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -2.373 -10.632 -0.807 1.00 0.00 H new ATOM 0 HG LEU A 41 -0.160 -8.861 -1.893 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.245 -7.772 0.309 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.777 -7.574 -0.574 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.658 -8.762 0.746 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.125 -9.815 -0.028 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -0.259 -10.850 0.396 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.580 -11.078 -1.157 1.00 0.00 H new ATOM 614 N SER A 42 -2.270 -13.421 -2.708 1.00 0.00 N ATOM 615 CA SER A 42 -3.221 -14.524 -2.634 1.00 0.00 C ATOM 616 C SER A 42 -3.943 -14.469 -1.287 1.00 0.00 C ATOM 617 O SER A 42 -3.380 -14.018 -0.295 1.00 0.00 O ATOM 618 CB SER A 42 -2.503 -15.869 -2.817 1.00 0.00 C ATOM 619 OG SER A 42 -3.016 -16.599 -3.920 1.00 0.00 O ATOM 0 H SER A 42 -1.290 -13.700 -2.743 1.00 0.00 H new ATOM 0 HA SER A 42 -3.952 -14.430 -3.437 1.00 0.00 H new ATOM 0 HB2 SER A 42 -1.437 -15.694 -2.962 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.608 -16.463 -1.909 1.00 0.00 H new ATOM 0 HG SER A 42 -2.533 -17.447 -4.004 1.00 0.00 H new ATOM 625 N ASP A 43 -5.193 -14.901 -1.254 1.00 0.00 N ATOM 626 CA ASP A 43 -5.966 -14.868 -0.016 1.00 0.00 C ATOM 627 C ASP A 43 -5.357 -15.754 1.055 1.00 0.00 C ATOM 628 O ASP A 43 -5.285 -15.381 2.226 1.00 0.00 O ATOM 629 CB ASP A 43 -7.417 -15.269 -0.281 1.00 0.00 C ATOM 630 CG ASP A 43 -8.238 -14.116 -0.824 1.00 0.00 C ATOM 631 OD1 ASP A 43 -7.968 -13.680 -1.964 1.00 0.00 O ATOM 632 OD2 ASP A 43 -9.148 -13.647 -0.110 1.00 0.00 O ATOM 0 H ASP A 43 -5.693 -15.276 -2.060 1.00 0.00 H new ATOM 0 HA ASP A 43 -5.944 -13.844 0.356 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -7.440 -16.096 -0.991 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.867 -15.630 0.644 1.00 0.00 H new ATOM 637 N GLU A 44 -4.918 -16.921 0.638 1.00 0.00 N ATOM 638 CA GLU A 44 -4.304 -17.884 1.538 1.00 0.00 C ATOM 639 C GLU A 44 -3.013 -17.333 2.088 1.00 0.00 C ATOM 640 O GLU A 44 -2.776 -17.323 3.296 1.00 0.00 O ATOM 641 CB GLU A 44 -4.049 -19.200 0.795 1.00 0.00 C ATOM 642 CG GLU A 44 -2.590 -19.629 0.753 1.00 0.00 C ATOM 643 CD GLU A 44 -2.431 -21.135 0.801 1.00 0.00 C ATOM 644 OE1 GLU A 44 -3.396 -21.843 0.448 1.00 0.00 O ATOM 645 OE2 GLU A 44 -1.343 -21.605 1.195 1.00 0.00 O ATOM 0 H GLU A 44 -4.974 -17.233 -0.332 1.00 0.00 H new ATOM 0 HA GLU A 44 -4.981 -18.075 2.371 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.633 -19.989 1.269 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -4.415 -19.102 -0.227 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -2.127 -19.246 -0.157 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.058 -19.183 1.593 1.00 0.00 H new ATOM 652 N MET A 45 -2.192 -16.858 1.180 1.00 0.00 N ATOM 653 CA MET A 45 -0.920 -16.278 1.553 1.00 0.00 C ATOM 654 C MET A 45 -1.178 -15.022 2.362 1.00 0.00 C ATOM 655 O MET A 45 -0.469 -14.736 3.324 1.00 0.00 O ATOM 656 CB MET A 45 -0.057 -15.984 0.324 1.00 0.00 C ATOM 657 CG MET A 45 -0.615 -14.905 -0.581 1.00 0.00 C ATOM 658 SD MET A 45 0.502 -13.508 -0.768 1.00 0.00 S ATOM 659 CE MET A 45 0.684 -13.013 0.941 1.00 0.00 C ATOM 0 H MET A 45 -2.381 -16.861 0.178 1.00 0.00 H new ATOM 0 HA MET A 45 -0.362 -16.991 2.160 1.00 0.00 H new ATOM 0 HB2 MET A 45 0.938 -15.687 0.655 1.00 0.00 H new ATOM 0 HB3 MET A 45 0.060 -16.902 -0.252 1.00 0.00 H new ATOM 0 HG2 MET A 45 -0.824 -15.332 -1.562 1.00 0.00 H new ATOM 0 HG3 MET A 45 -1.565 -14.554 -0.178 1.00 0.00 H new ATOM 0 HE1 MET A 45 1.378 -12.175 1.005 1.00 0.00 H new ATOM 0 HE2 MET A 45 -0.286 -12.712 1.338 1.00 0.00 H new ATOM 0 HE3 MET A 45 1.070 -13.850 1.523 1.00 0.00 H new ATOM 669 N TYR A 46 -2.238 -14.304 1.992 1.00 0.00 N ATOM 670 CA TYR A 46 -2.634 -13.101 2.707 1.00 0.00 C ATOM 671 C TYR A 46 -3.163 -13.481 4.084 1.00 0.00 C ATOM 672 O TYR A 46 -3.011 -12.742 5.056 1.00 0.00 O ATOM 673 CB TYR A 46 -3.709 -12.343 1.923 1.00 0.00 C ATOM 674 CG TYR A 46 -3.942 -10.933 2.411 1.00 0.00 C ATOM 675 CD1 TYR A 46 -4.359 -10.682 3.713 1.00 0.00 C ATOM 676 CD2 TYR A 46 -3.733 -9.850 1.571 1.00 0.00 C ATOM 677 CE1 TYR A 46 -4.561 -9.392 4.160 1.00 0.00 C ATOM 678 CE2 TYR A 46 -3.935 -8.559 2.009 1.00 0.00 C ATOM 679 CZ TYR A 46 -4.348 -8.335 3.304 1.00 0.00 C ATOM 680 OH TYR A 46 -4.544 -7.047 3.745 1.00 0.00 O ATOM 0 H TYR A 46 -2.836 -14.539 1.200 1.00 0.00 H new ATOM 0 HA TYR A 46 -1.766 -12.451 2.818 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -3.423 -12.311 0.872 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.646 -12.897 1.982 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -4.528 -11.510 4.386 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -3.406 -10.021 0.556 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -4.884 -9.213 5.175 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -3.770 -7.727 1.340 1.00 0.00 H new ATOM 0 HH TYR A 46 -4.916 -6.505 3.018 1.00 0.00 H new ATOM 690 N GLU A 47 -3.784 -14.653 4.152 1.00 0.00 N ATOM 691 CA GLU A 47 -4.342 -15.154 5.400 1.00 0.00 C ATOM 692 C GLU A 47 -3.242 -15.573 6.360 1.00 0.00 C ATOM 693 O GLU A 47 -3.366 -15.413 7.574 1.00 0.00 O ATOM 694 CB GLU A 47 -5.268 -16.336 5.132 1.00 0.00 C ATOM 695 CG GLU A 47 -6.619 -15.927 4.576 1.00 0.00 C ATOM 696 CD GLU A 47 -7.707 -15.909 5.631 1.00 0.00 C ATOM 697 OE1 GLU A 47 -7.970 -16.973 6.231 1.00 0.00 O ATOM 698 OE2 GLU A 47 -8.298 -14.831 5.857 1.00 0.00 O ATOM 0 H GLU A 47 -3.913 -15.275 3.354 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.914 -14.347 5.858 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.785 -17.015 4.430 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.417 -16.889 6.059 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.538 -14.937 4.128 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.903 -16.615 3.780 1.00 0.00 H new ATOM 705 N ILE A 48 -2.172 -16.128 5.809 1.00 0.00 N ATOM 706 CA ILE A 48 -1.065 -16.591 6.627 1.00 0.00 C ATOM 707 C ILE A 48 -0.484 -15.452 7.468 1.00 0.00 C ATOM 708 O ILE A 48 -0.156 -15.658 8.636 1.00 0.00 O ATOM 709 CB ILE A 48 0.032 -17.242 5.753 1.00 0.00 C ATOM 710 CG1 ILE A 48 -0.471 -18.577 5.202 1.00 0.00 C ATOM 711 CG2 ILE A 48 1.316 -17.451 6.543 1.00 0.00 C ATOM 712 CD1 ILE A 48 -0.110 -18.810 3.754 1.00 0.00 C ATOM 0 H ILE A 48 -2.049 -16.267 4.806 1.00 0.00 H new ATOM 0 HA ILE A 48 -1.450 -17.348 7.310 1.00 0.00 H new ATOM 0 HB ILE A 48 0.255 -16.568 4.925 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.060 -19.387 5.805 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -1.555 -18.619 5.308 1.00 0.00 H new ATOM 0 HG21 ILE A 48 2.068 -17.910 5.901 1.00 0.00 H new ATOM 0 HG22 ILE A 48 1.683 -16.489 6.901 1.00 0.00 H new ATOM 0 HG23 ILE A 48 1.118 -18.103 7.393 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -0.500 -19.776 3.433 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -0.544 -18.021 3.139 1.00 0.00 H new ATOM 0 HD13 ILE A 48 0.974 -18.801 3.643 1.00 0.00 H new ATOM 724 N LEU A 49 -0.387 -14.246 6.903 1.00 0.00 N ATOM 725 CA LEU A 49 0.134 -13.116 7.672 1.00 0.00 C ATOM 726 C LEU A 49 -0.875 -12.701 8.729 1.00 0.00 C ATOM 727 O LEU A 49 -0.523 -12.379 9.863 1.00 0.00 O ATOM 728 CB LEU A 49 0.475 -11.902 6.789 1.00 0.00 C ATOM 729 CG LEU A 49 1.047 -12.185 5.394 1.00 0.00 C ATOM 730 CD1 LEU A 49 1.861 -13.478 5.355 1.00 0.00 C ATOM 731 CD2 LEU A 49 -0.076 -12.210 4.374 1.00 0.00 C ATOM 0 H LEU A 49 -0.654 -14.031 5.943 1.00 0.00 H new ATOM 0 HA LEU A 49 1.060 -13.451 8.140 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.431 -11.308 6.668 1.00 0.00 H new ATOM 0 HB3 LEU A 49 1.192 -11.283 7.328 1.00 0.00 H new ATOM 0 HG LEU A 49 1.737 -11.379 5.143 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.245 -13.636 4.347 1.00 0.00 H new ATOM 0 HD12 LEU A 49 2.694 -13.405 6.054 1.00 0.00 H new ATOM 0 HD13 LEU A 49 1.225 -14.317 5.636 1.00 0.00 H new ATOM 0 HD21 LEU A 49 0.335 -12.411 3.385 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.789 -12.992 4.637 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.582 -11.245 4.367 1.00 0.00 H new ATOM 743 N SER A 50 -2.132 -12.715 8.328 1.00 0.00 N ATOM 744 CA SER A 50 -3.241 -12.338 9.202 1.00 0.00 C ATOM 745 C SER A 50 -3.467 -13.362 10.313 1.00 0.00 C ATOM 746 O SER A 50 -4.116 -13.068 11.316 1.00 0.00 O ATOM 747 CB SER A 50 -4.522 -12.178 8.381 1.00 0.00 C ATOM 748 OG SER A 50 -4.355 -11.212 7.360 1.00 0.00 O ATOM 0 H SER A 50 -2.419 -12.987 7.388 1.00 0.00 H new ATOM 0 HA SER A 50 -2.980 -11.389 9.671 1.00 0.00 H new ATOM 0 HB2 SER A 50 -4.796 -13.136 7.939 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.342 -11.882 9.035 1.00 0.00 H new ATOM 0 HG SER A 50 -3.926 -11.628 6.583 1.00 0.00 H new ATOM 754 N ASN A 51 -2.912 -14.560 10.136 1.00 0.00 N ATOM 755 CA ASN A 51 -3.037 -15.626 11.125 1.00 0.00 C ATOM 756 C ASN A 51 -1.794 -15.679 12.006 1.00 0.00 C ATOM 757 O ASN A 51 -1.836 -16.170 13.134 1.00 0.00 O ATOM 758 CB ASN A 51 -3.241 -16.972 10.430 1.00 0.00 C ATOM 759 CG ASN A 51 -4.675 -17.179 9.983 1.00 0.00 C ATOM 760 OD1 ASN A 51 -5.604 -17.076 10.782 1.00 0.00 O ATOM 761 ND2 ASN A 51 -4.860 -17.473 8.701 1.00 0.00 N ATOM 0 H ASN A 51 -2.369 -14.816 9.312 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.904 -15.417 11.751 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -2.581 -17.035 9.565 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -2.955 -17.776 11.109 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -5.803 -17.624 8.343 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -4.059 -17.548 8.074 1.00 0.00 H new ATOM 768 N LEU A 52 -0.689 -15.162 11.479 1.00 0.00 N ATOM 769 CA LEU A 52 0.568 -15.128 12.194 1.00 0.00 C ATOM 770 C LEU A 52 0.472 -14.234 13.413 1.00 0.00 C ATOM 771 O LEU A 52 -0.422 -13.395 13.530 1.00 0.00 O ATOM 772 CB LEU A 52 1.683 -14.632 11.270 1.00 0.00 C ATOM 773 CG LEU A 52 2.433 -15.723 10.502 1.00 0.00 C ATOM 774 CD1 LEU A 52 2.644 -15.315 9.053 1.00 0.00 C ATOM 775 CD2 LEU A 52 3.771 -16.003 11.156 1.00 0.00 C ATOM 0 H LEU A 52 -0.647 -14.757 10.544 1.00 0.00 H new ATOM 0 HA LEU A 52 0.800 -16.140 12.527 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.253 -13.935 10.551 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.403 -14.071 11.866 1.00 0.00 H new ATOM 0 HG LEU A 52 1.828 -16.629 10.525 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.179 -16.105 8.527 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.677 -15.152 8.577 1.00 0.00 H new ATOM 0 HD13 LEU A 52 3.227 -14.395 9.015 1.00 0.00 H new ATOM 0 HD21 LEU A 52 4.293 -16.781 10.599 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.372 -15.094 11.159 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.612 -16.336 12.182 1.00 0.00 H new ATOM 787 N PRO A 53 1.418 -14.408 14.330 1.00 0.00 N ATOM 788 CA PRO A 53 1.498 -13.634 15.560 1.00 0.00 C ATOM 789 C PRO A 53 2.181 -12.291 15.329 1.00 0.00 C ATOM 790 O PRO A 53 3.021 -11.862 16.118 1.00 0.00 O ATOM 791 CB PRO A 53 2.347 -14.542 16.439 1.00 0.00 C ATOM 792 CG PRO A 53 3.305 -15.158 15.483 1.00 0.00 C ATOM 793 CD PRO A 53 2.517 -15.382 14.221 1.00 0.00 C ATOM 0 HA PRO A 53 0.528 -13.382 15.988 1.00 0.00 H new ATOM 0 HB2 PRO A 53 2.863 -13.979 17.217 1.00 0.00 H new ATOM 0 HB3 PRO A 53 1.740 -15.296 16.941 1.00 0.00 H new ATOM 0 HG2 PRO A 53 4.158 -14.503 15.303 1.00 0.00 H new ATOM 0 HG3 PRO A 53 3.700 -16.096 15.872 1.00 0.00 H new ATOM 0 HD2 PRO A 53 3.123 -15.207 13.332 1.00 0.00 H new ATOM 0 HD3 PRO A 53 2.144 -16.404 14.156 1.00 0.00 H new ATOM 801 N GLU A 54 1.813 -11.640 14.227 1.00 0.00 N ATOM 802 CA GLU A 54 2.381 -10.347 13.856 1.00 0.00 C ATOM 803 C GLU A 54 3.906 -10.354 13.930 1.00 0.00 C ATOM 804 O GLU A 54 4.531 -9.302 14.067 1.00 0.00 O ATOM 805 CB GLU A 54 1.824 -9.247 14.760 1.00 0.00 C ATOM 806 CG GLU A 54 0.310 -9.125 14.707 1.00 0.00 C ATOM 807 CD GLU A 54 -0.361 -9.633 15.968 1.00 0.00 C ATOM 808 OE1 GLU A 54 0.090 -10.667 16.504 1.00 0.00 O ATOM 809 OE2 GLU A 54 -1.334 -8.996 16.421 1.00 0.00 O ATOM 0 H GLU A 54 1.117 -11.992 13.570 1.00 0.00 H new ATOM 0 HA GLU A 54 2.097 -10.150 12.822 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.129 -9.444 15.788 1.00 0.00 H new ATOM 0 HB3 GLU A 54 2.267 -8.293 14.473 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.039 -8.081 14.551 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.066 -9.683 13.850 1.00 0.00 H new ATOM 816 N SER A 55 4.503 -11.535 13.815 1.00 0.00 N ATOM 817 CA SER A 55 5.953 -11.649 13.847 1.00 0.00 C ATOM 818 C SER A 55 6.538 -11.196 12.513 1.00 0.00 C ATOM 819 O SER A 55 7.655 -10.678 12.454 1.00 0.00 O ATOM 820 CB SER A 55 6.377 -13.087 14.159 1.00 0.00 C ATOM 821 OG SER A 55 7.768 -13.166 14.425 1.00 0.00 O ATOM 0 H SER A 55 4.008 -12.420 13.700 1.00 0.00 H new ATOM 0 HA SER A 55 6.337 -11.005 14.638 1.00 0.00 H new ATOM 0 HB2 SER A 55 5.818 -13.455 15.019 1.00 0.00 H new ATOM 0 HB3 SER A 55 6.128 -13.733 13.317 1.00 0.00 H new ATOM 0 HG SER A 55 8.011 -14.095 14.622 1.00 0.00 H new ATOM 827 N VAL A 56 5.760 -11.370 11.444 1.00 0.00 N ATOM 828 CA VAL A 56 6.161 -10.965 10.125 1.00 0.00 C ATOM 829 C VAL A 56 5.858 -9.494 9.929 1.00 0.00 C ATOM 830 O VAL A 56 5.340 -8.819 10.817 1.00 0.00 O ATOM 831 CB VAL A 56 5.428 -11.767 9.024 1.00 0.00 C ATOM 832 CG1 VAL A 56 6.289 -11.885 7.773 1.00 0.00 C ATOM 833 CG2 VAL A 56 5.018 -13.144 9.530 1.00 0.00 C ATOM 0 H VAL A 56 4.835 -11.798 11.484 1.00 0.00 H new ATOM 0 HA VAL A 56 7.231 -11.157 10.039 1.00 0.00 H new ATOM 0 HB VAL A 56 4.521 -11.222 8.762 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.752 -12.453 7.014 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.513 -10.889 7.390 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.219 -12.397 8.019 1.00 0.00 H new ATOM 0 HG21 VAL A 56 4.505 -13.686 8.735 1.00 0.00 H new ATOM 0 HG22 VAL A 56 5.906 -13.699 9.833 1.00 0.00 H new ATOM 0 HG23 VAL A 56 4.350 -13.034 10.384 1.00 0.00 H new ATOM 843 N ALA A 57 6.167 -9.028 8.752 1.00 0.00 N ATOM 844 CA ALA A 57 5.926 -7.646 8.372 1.00 0.00 C ATOM 845 C ALA A 57 5.596 -7.554 6.888 1.00 0.00 C ATOM 846 O ALA A 57 6.325 -8.089 6.055 1.00 0.00 O ATOM 847 CB ALA A 57 7.136 -6.785 8.707 1.00 0.00 C ATOM 0 H ALA A 57 6.596 -9.592 8.018 1.00 0.00 H new ATOM 0 HA ALA A 57 5.072 -7.273 8.938 1.00 0.00 H new ATOM 0 HB1 ALA A 57 6.940 -5.753 8.416 1.00 0.00 H new ATOM 0 HB2 ALA A 57 7.329 -6.830 9.779 1.00 0.00 H new ATOM 0 HB3 ALA A 57 8.007 -7.155 8.166 1.00 0.00 H new ATOM 853 N TYR A 58 4.513 -6.864 6.551 1.00 0.00 N ATOM 854 CA TYR A 58 4.141 -6.711 5.157 1.00 0.00 C ATOM 855 C TYR A 58 4.773 -5.457 4.597 1.00 0.00 C ATOM 856 O TYR A 58 4.519 -4.357 5.072 1.00 0.00 O ATOM 857 CB TYR A 58 2.621 -6.670 4.982 1.00 0.00 C ATOM 858 CG TYR A 58 2.193 -6.455 3.549 1.00 0.00 C ATOM 859 CD1 TYR A 58 2.213 -5.187 2.983 1.00 0.00 C ATOM 860 CD2 TYR A 58 1.778 -7.520 2.761 1.00 0.00 C ATOM 861 CE1 TYR A 58 1.827 -4.986 1.674 1.00 0.00 C ATOM 862 CE2 TYR A 58 1.394 -7.326 1.451 1.00 0.00 C ATOM 863 CZ TYR A 58 1.419 -6.058 0.912 1.00 0.00 C ATOM 864 OH TYR A 58 1.027 -5.859 -0.388 1.00 0.00 O ATOM 0 H TYR A 58 3.887 -6.409 7.216 1.00 0.00 H new ATOM 0 HA TYR A 58 4.509 -7.578 4.608 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.194 -7.605 5.346 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.212 -5.871 5.600 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.536 -4.345 3.577 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.756 -8.515 3.180 1.00 0.00 H new ATOM 0 HE1 TYR A 58 1.845 -3.993 1.249 1.00 0.00 H new ATOM 0 HE2 TYR A 58 1.075 -8.164 0.850 1.00 0.00 H new ATOM 0 HH TYR A 58 0.063 -5.682 -0.416 1.00 0.00 H new ATOM 874 N THR A 59 5.610 -5.634 3.591 1.00 0.00 N ATOM 875 CA THR A 59 6.291 -4.513 2.972 1.00 0.00 C ATOM 876 C THR A 59 5.711 -4.223 1.594 1.00 0.00 C ATOM 877 O THR A 59 5.515 -5.130 0.786 1.00 0.00 O ATOM 878 CB THR A 59 7.801 -4.753 2.881 1.00 0.00 C ATOM 879 OG1 THR A 59 8.179 -5.875 3.658 1.00 0.00 O ATOM 880 CG2 THR A 59 8.622 -3.567 3.355 1.00 0.00 C ATOM 0 H THR A 59 5.834 -6.543 3.186 1.00 0.00 H new ATOM 0 HA THR A 59 6.131 -3.641 3.606 1.00 0.00 H new ATOM 0 HB THR A 59 8.006 -4.920 1.824 1.00 0.00 H new ATOM 0 HG1 THR A 59 9.147 -6.012 3.585 1.00 0.00 H new ATOM 0 HG21 THR A 59 9.683 -3.800 3.266 1.00 0.00 H new ATOM 0 HG22 THR A 59 8.389 -2.695 2.743 1.00 0.00 H new ATOM 0 HG23 THR A 59 8.384 -3.353 4.397 1.00 0.00 H new ATOM 888 N CYS A 60 5.414 -2.954 1.347 1.00 0.00 N ATOM 889 CA CYS A 60 4.835 -2.532 0.085 1.00 0.00 C ATOM 890 C CYS A 60 5.896 -2.518 -1.004 1.00 0.00 C ATOM 891 O CYS A 60 7.089 -2.579 -0.721 1.00 0.00 O ATOM 892 CB CYS A 60 4.196 -1.148 0.243 1.00 0.00 C ATOM 893 SG CYS A 60 5.379 0.193 0.507 1.00 0.00 S ATOM 0 H CYS A 60 5.567 -2.196 2.012 1.00 0.00 H new ATOM 0 HA CYS A 60 4.060 -3.240 -0.207 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.609 -0.928 -0.649 1.00 0.00 H new ATOM 0 HB3 CYS A 60 3.502 -1.175 1.083 1.00 0.00 H new ATOM 0 HG CYS A 60 5.024 0.886 1.548 1.00 0.00 H new ATOM 898 N VAL A 61 5.452 -2.478 -2.250 1.00 0.00 N ATOM 899 CA VAL A 61 6.362 -2.506 -3.389 1.00 0.00 C ATOM 900 C VAL A 61 7.445 -1.427 -3.311 1.00 0.00 C ATOM 901 O VAL A 61 8.603 -1.690 -3.633 1.00 0.00 O ATOM 902 CB VAL A 61 5.591 -2.350 -4.712 1.00 0.00 C ATOM 903 CG1 VAL A 61 4.724 -1.115 -4.663 1.00 0.00 C ATOM 904 CG2 VAL A 61 6.535 -2.275 -5.895 1.00 0.00 C ATOM 0 H VAL A 61 4.465 -2.426 -2.501 1.00 0.00 H new ATOM 0 HA VAL A 61 6.854 -3.478 -3.357 1.00 0.00 H new ATOM 0 HB VAL A 61 4.960 -3.230 -4.840 1.00 0.00 H new ATOM 0 HG11 VAL A 61 4.182 -1.013 -5.603 1.00 0.00 H new ATOM 0 HG12 VAL A 61 4.012 -1.202 -3.842 1.00 0.00 H new ATOM 0 HG13 VAL A 61 5.350 -0.237 -4.508 1.00 0.00 H new ATOM 0 HG21 VAL A 61 5.959 -2.165 -6.814 1.00 0.00 H new ATOM 0 HG22 VAL A 61 7.198 -1.418 -5.778 1.00 0.00 H new ATOM 0 HG23 VAL A 61 7.128 -3.188 -5.946 1.00 0.00 H new ATOM 914 N ASN A 62 7.074 -0.217 -2.910 1.00 0.00 N ATOM 915 CA ASN A 62 8.042 0.875 -2.833 1.00 0.00 C ATOM 916 C ASN A 62 9.124 0.584 -1.808 1.00 0.00 C ATOM 917 O ASN A 62 10.313 0.764 -2.073 1.00 0.00 O ATOM 918 CB ASN A 62 7.337 2.193 -2.498 1.00 0.00 C ATOM 919 CG ASN A 62 8.166 3.409 -2.864 1.00 0.00 C ATOM 920 OD1 ASN A 62 8.310 4.338 -2.067 1.00 0.00 O ATOM 921 ND2 ASN A 62 8.707 3.416 -4.076 1.00 0.00 N ATOM 0 H ASN A 62 6.124 0.033 -2.636 1.00 0.00 H new ATOM 0 HA ASN A 62 8.518 0.966 -3.809 1.00 0.00 H new ATOM 0 HB2 ASN A 62 6.384 2.235 -3.026 1.00 0.00 H new ATOM 0 HB3 ASN A 62 7.112 2.219 -1.432 1.00 0.00 H new ATOM 0 HD21 ASN A 62 9.268 4.212 -4.380 1.00 0.00 H new ATOM 0 HD22 ASN A 62 8.562 2.625 -4.704 1.00 0.00 H new ATOM 928 N CYS A 63 8.711 0.104 -0.655 1.00 0.00 N ATOM 929 CA CYS A 63 9.639 -0.247 0.398 1.00 0.00 C ATOM 930 C CYS A 63 10.425 -1.475 -0.017 1.00 0.00 C ATOM 931 O CYS A 63 11.627 -1.580 0.225 1.00 0.00 O ATOM 932 CB CYS A 63 8.885 -0.491 1.699 1.00 0.00 C ATOM 933 SG CYS A 63 8.312 1.032 2.483 1.00 0.00 S ATOM 0 H CYS A 63 7.730 -0.053 -0.422 1.00 0.00 H new ATOM 0 HA CYS A 63 10.336 0.574 0.565 1.00 0.00 H new ATOM 0 HB2 CYS A 63 8.028 -1.135 1.500 1.00 0.00 H new ATOM 0 HB3 CYS A 63 9.533 -1.028 2.392 1.00 0.00 H new ATOM 0 HG CYS A 63 7.033 1.163 2.293 1.00 0.00 H new