USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 289 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 36 CYS SG : rot 180:sc= -0.969 USER MOD Set 1.2: A 40 ASN : amide:sc= 0.147 X(o=-0.82,f=-0.56) USER MOD Set 1.3: A 47 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -164:sc= -0.0725 (180deg=-0.383) USER MOD Single : A 30 LYS NZ :NH3+ -168:sc= -0.0579 (180deg=-0.25) USER MOD Single : A 35 THR OG1 : rot 81:sc= 1.33 USER MOD Single : A 42 GLN :FLIP amide:sc=-0.00677 F(o=-1.1,f=-0.0068) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 154:sc= 0.182 (180deg=-0.241) USER MOD Single : A 57 CYS SG : rot 81:sc= 0.751 USER MOD Single : A 58 MET CE :methyl -124:sc= -0.127 (180deg=-0.999) USER MOD Single : A 59 LYS NZ :NH3+ 136:sc= 0.591 (180deg=-0.323) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 399 N LYS A 27 -2.631 2.638 -5.951 1.00 0.00 N ATOM 400 CA LYS A 27 -2.992 1.751 -7.053 1.00 0.00 C ATOM 401 C LYS A 27 -3.166 0.310 -6.559 1.00 0.00 C ATOM 402 O LYS A 27 -4.194 -0.315 -6.822 1.00 0.00 O ATOM 403 CB LYS A 27 -1.944 1.808 -8.172 1.00 0.00 C ATOM 404 CG LYS A 27 -2.076 3.020 -9.083 1.00 0.00 C ATOM 405 CD LYS A 27 -1.724 4.310 -8.361 1.00 0.00 C ATOM 406 CE LYS A 27 -1.803 5.509 -9.293 1.00 0.00 C ATOM 407 NZ LYS A 27 -0.895 5.362 -10.464 1.00 0.00 N ATOM 0 HA LYS A 27 -3.944 2.095 -7.458 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.950 1.809 -7.725 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.022 0.903 -8.775 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.423 2.898 -9.947 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.097 3.082 -9.460 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.403 4.455 -7.521 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.718 4.234 -7.948 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.828 5.631 -9.642 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.543 6.414 -8.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.768 6.286 -10.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.028 5.005 -10.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.310 4.692 -11.143 1.00 0.00 H new ATOM 421 N PRO A 28 -2.167 -0.246 -5.833 1.00 0.00 N ATOM 422 CA PRO A 28 -2.245 -1.618 -5.313 1.00 0.00 C ATOM 423 C PRO A 28 -3.224 -1.741 -4.149 1.00 0.00 C ATOM 424 O PRO A 28 -4.003 -2.694 -4.080 1.00 0.00 O ATOM 425 CB PRO A 28 -0.819 -1.899 -4.843 1.00 0.00 C ATOM 426 CG PRO A 28 -0.274 -0.561 -4.492 1.00 0.00 C ATOM 427 CD PRO A 28 -0.889 0.402 -5.467 1.00 0.00 C ATOM 0 HA PRO A 28 -2.607 -2.320 -6.064 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -0.809 -2.570 -3.984 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.229 -2.375 -5.626 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -0.527 -0.293 -3.466 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.813 -0.550 -4.566 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.050 1.381 -5.016 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -0.252 0.553 -6.338 1.00 0.00 H new ATOM 435 N GLU A 29 -3.179 -0.773 -3.235 1.00 0.00 N ATOM 436 CA GLU A 29 -4.059 -0.771 -2.079 1.00 0.00 C ATOM 437 C GLU A 29 -5.519 -0.808 -2.518 1.00 0.00 C ATOM 438 O GLU A 29 -6.365 -1.402 -1.849 1.00 0.00 O ATOM 439 CB GLU A 29 -3.798 0.468 -1.227 1.00 0.00 C ATOM 440 CG GLU A 29 -2.559 0.363 -0.351 1.00 0.00 C ATOM 441 CD GLU A 29 -1.285 0.200 -1.156 1.00 0.00 C ATOM 442 OE1 GLU A 29 -0.744 1.224 -1.624 1.00 0.00 O ATOM 443 OE2 GLU A 29 -0.828 -0.951 -1.318 1.00 0.00 O ATOM 0 H GLU A 29 -2.539 0.020 -3.278 1.00 0.00 H new ATOM 0 HA GLU A 29 -3.854 -1.661 -1.484 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.695 1.333 -1.883 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -4.665 0.650 -0.592 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -2.480 1.256 0.269 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.668 -0.485 0.325 1.00 0.00 H new ATOM 450 N LYS A 30 -5.803 -0.165 -3.645 1.00 0.00 N ATOM 451 CA LYS A 30 -7.156 -0.129 -4.185 1.00 0.00 C ATOM 452 C LYS A 30 -7.632 -1.538 -4.522 1.00 0.00 C ATOM 453 O LYS A 30 -8.748 -1.928 -4.173 1.00 0.00 O ATOM 454 CB LYS A 30 -7.204 0.756 -5.434 1.00 0.00 C ATOM 455 CG LYS A 30 -8.581 0.844 -6.072 1.00 0.00 C ATOM 456 CD LYS A 30 -9.579 1.536 -5.157 1.00 0.00 C ATOM 457 CE LYS A 30 -10.962 1.591 -5.786 1.00 0.00 C ATOM 458 NZ LYS A 30 -10.950 2.308 -7.091 1.00 0.00 N ATOM 0 H LYS A 30 -5.113 0.339 -4.203 1.00 0.00 H new ATOM 0 HA LYS A 30 -7.820 0.292 -3.430 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.872 1.760 -5.169 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.498 0.370 -6.169 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -8.512 1.388 -7.014 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -8.938 -0.158 -6.308 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.631 1.006 -4.206 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.236 2.548 -4.940 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -11.335 0.577 -5.932 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.651 2.089 -5.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.927 2.503 -7.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.433 3.205 -6.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.481 1.717 -7.807 1.00 0.00 H new ATOM 472 N GLU A 31 -6.777 -2.297 -5.200 1.00 0.00 N ATOM 473 CA GLU A 31 -7.101 -3.666 -5.580 1.00 0.00 C ATOM 474 C GLU A 31 -7.258 -4.545 -4.343 1.00 0.00 C ATOM 475 O GLU A 31 -8.059 -5.481 -4.335 1.00 0.00 O ATOM 476 CB GLU A 31 -6.014 -4.237 -6.493 1.00 0.00 C ATOM 477 CG GLU A 31 -5.876 -3.497 -7.814 1.00 0.00 C ATOM 478 CD GLU A 31 -7.116 -3.605 -8.680 1.00 0.00 C ATOM 479 OE1 GLU A 31 -7.226 -4.590 -9.440 1.00 0.00 O ATOM 480 OE2 GLU A 31 -7.977 -2.703 -8.599 1.00 0.00 O ATOM 0 H GLU A 31 -5.853 -1.985 -5.498 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.047 -3.655 -6.121 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.059 -4.208 -5.969 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.235 -5.285 -6.695 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -5.667 -2.446 -7.616 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -5.021 -3.895 -8.360 1.00 0.00 H new ATOM 487 N GLU A 32 -6.488 -4.241 -3.302 1.00 0.00 N ATOM 488 CA GLU A 32 -6.549 -5.001 -2.058 1.00 0.00 C ATOM 489 C GLU A 32 -7.932 -4.890 -1.424 1.00 0.00 C ATOM 490 O GLU A 32 -8.594 -5.899 -1.174 1.00 0.00 O ATOM 491 CB GLU A 32 -5.486 -4.508 -1.074 1.00 0.00 C ATOM 492 CG GLU A 32 -4.062 -4.775 -1.530 1.00 0.00 C ATOM 493 CD GLU A 32 -3.778 -6.252 -1.718 1.00 0.00 C ATOM 494 OE1 GLU A 32 -3.356 -6.904 -0.741 1.00 0.00 O ATOM 495 OE2 GLU A 32 -3.982 -6.757 -2.842 1.00 0.00 O ATOM 0 H GLU A 32 -5.815 -3.474 -3.295 1.00 0.00 H new ATOM 0 HA GLU A 32 -6.355 -6.047 -2.293 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.614 -3.436 -0.921 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.646 -4.989 -0.109 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -3.881 -4.251 -2.469 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.367 -4.365 -0.797 1.00 0.00 H new ATOM 502 N ARG A 33 -8.360 -3.657 -1.169 1.00 0.00 N ATOM 503 CA ARG A 33 -9.663 -3.409 -0.564 1.00 0.00 C ATOM 504 C ARG A 33 -10.781 -3.981 -1.431 1.00 0.00 C ATOM 505 O ARG A 33 -11.751 -4.541 -0.919 1.00 0.00 O ATOM 506 CB ARG A 33 -9.872 -1.906 -0.361 1.00 0.00 C ATOM 507 CG ARG A 33 -11.180 -1.559 0.333 1.00 0.00 C ATOM 508 CD ARG A 33 -11.364 -0.054 0.451 1.00 0.00 C ATOM 509 NE ARG A 33 -11.453 0.589 -0.857 1.00 0.00 N ATOM 510 CZ ARG A 33 -11.914 1.822 -1.043 1.00 0.00 C ATOM 511 NH1 ARG A 33 -12.316 2.546 -0.009 1.00 0.00 N ATOM 512 NH2 ARG A 33 -11.971 2.334 -2.265 1.00 0.00 N ATOM 0 H ARG A 33 -7.823 -2.814 -1.372 1.00 0.00 H new ATOM 0 HA ARG A 33 -9.691 -3.907 0.405 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.043 -1.509 0.225 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -9.843 -1.410 -1.331 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -12.014 -1.986 -0.224 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -11.197 -2.008 1.326 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.268 0.157 1.021 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -10.529 0.371 1.008 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.144 0.062 -1.674 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -12.272 2.158 0.933 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -12.669 3.492 -0.155 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -11.661 1.782 -3.064 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -12.325 3.280 -2.405 1.00 0.00 H new ATOM 526 N ASP A 34 -10.638 -3.836 -2.744 1.00 0.00 N ATOM 527 CA ASP A 34 -11.632 -4.340 -3.684 1.00 0.00 C ATOM 528 C ASP A 34 -11.769 -5.855 -3.565 1.00 0.00 C ATOM 529 O ASP A 34 -12.876 -6.395 -3.608 1.00 0.00 O ATOM 530 CB ASP A 34 -11.247 -3.961 -5.115 1.00 0.00 C ATOM 531 CG ASP A 34 -12.290 -4.387 -6.129 1.00 0.00 C ATOM 532 OD1 ASP A 34 -12.250 -5.556 -6.568 1.00 0.00 O ATOM 533 OD2 ASP A 34 -13.148 -3.552 -6.486 1.00 0.00 O ATOM 0 H ASP A 34 -9.842 -3.373 -3.182 1.00 0.00 H new ATOM 0 HA ASP A 34 -12.593 -3.885 -3.442 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -11.105 -2.882 -5.176 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -10.292 -4.423 -5.365 1.00 0.00 H new ATOM 538 N THR A 35 -10.636 -6.534 -3.413 1.00 0.00 N ATOM 539 CA THR A 35 -10.622 -7.985 -3.286 1.00 0.00 C ATOM 540 C THR A 35 -11.326 -8.429 -2.008 1.00 0.00 C ATOM 541 O THR A 35 -12.122 -9.367 -2.020 1.00 0.00 O ATOM 542 CB THR A 35 -9.183 -8.534 -3.284 1.00 0.00 C ATOM 543 OG1 THR A 35 -8.504 -8.135 -4.480 1.00 0.00 O ATOM 544 CG2 THR A 35 -9.178 -10.052 -3.179 1.00 0.00 C ATOM 0 H THR A 35 -9.714 -6.100 -3.375 1.00 0.00 H new ATOM 0 HA THR A 35 -11.154 -8.385 -4.149 1.00 0.00 H new ATOM 0 HB THR A 35 -8.666 -8.124 -2.416 1.00 0.00 H new ATOM 0 HG1 THR A 35 -8.177 -7.217 -4.380 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.150 -10.413 -3.180 1.00 0.00 H new ATOM 0 HG22 THR A 35 -9.668 -10.354 -2.254 1.00 0.00 H new ATOM 0 HG23 THR A 35 -9.713 -10.477 -4.028 1.00 0.00 H new ATOM 552 N CYS A 36 -11.025 -7.747 -0.907 1.00 0.00 N ATOM 553 CA CYS A 36 -11.631 -8.069 0.381 1.00 0.00 C ATOM 554 C CYS A 36 -13.150 -7.962 0.308 1.00 0.00 C ATOM 555 O CYS A 36 -13.871 -8.846 0.776 1.00 0.00 O ATOM 556 CB CYS A 36 -11.093 -7.136 1.467 1.00 0.00 C ATOM 557 SG CYS A 36 -11.818 -7.412 3.100 1.00 0.00 S ATOM 0 H CYS A 36 -10.366 -6.969 -0.881 1.00 0.00 H new ATOM 0 HA CYS A 36 -11.369 -9.097 0.632 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -10.012 -7.260 1.535 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -11.277 -6.104 1.169 1.00 0.00 H new ATOM 0 HG CYS A 36 -11.300 -6.578 3.952 1.00 0.00 H new ATOM 563 N ILE A 37 -13.630 -6.874 -0.286 1.00 0.00 N ATOM 564 CA ILE A 37 -15.061 -6.644 -0.429 1.00 0.00 C ATOM 565 C ILE A 37 -15.665 -7.593 -1.463 1.00 0.00 C ATOM 566 O ILE A 37 -16.855 -7.898 -1.419 1.00 0.00 O ATOM 567 CB ILE A 37 -15.349 -5.186 -0.843 1.00 0.00 C ATOM 568 CG1 ILE A 37 -14.711 -4.218 0.157 1.00 0.00 C ATOM 569 CG2 ILE A 37 -16.849 -4.943 -0.940 1.00 0.00 C ATOM 570 CD1 ILE A 37 -14.751 -2.770 -0.285 1.00 0.00 C ATOM 0 H ILE A 37 -13.045 -6.136 -0.677 1.00 0.00 H new ATOM 0 HA ILE A 37 -15.520 -6.834 0.541 1.00 0.00 H new ATOM 0 HB ILE A 37 -14.912 -5.010 -1.826 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -15.223 -4.310 1.115 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -13.674 -4.510 0.320 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -17.032 -3.909 -1.233 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -17.279 -5.613 -1.685 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -17.312 -5.133 0.028 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -14.281 -2.145 0.474 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -14.214 -2.662 -1.227 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -15.787 -2.459 -0.420 1.00 0.00 H new ATOM 582 N LEU A 38 -14.832 -8.058 -2.391 1.00 0.00 N ATOM 583 CA LEU A 38 -15.284 -8.969 -3.437 1.00 0.00 C ATOM 584 C LEU A 38 -15.609 -10.350 -2.870 1.00 0.00 C ATOM 585 O LEU A 38 -16.625 -10.950 -3.222 1.00 0.00 O ATOM 586 CB LEU A 38 -14.220 -9.092 -4.529 1.00 0.00 C ATOM 587 CG LEU A 38 -14.620 -9.948 -5.733 1.00 0.00 C ATOM 588 CD1 LEU A 38 -15.848 -9.369 -6.419 1.00 0.00 C ATOM 589 CD2 LEU A 38 -13.463 -10.054 -6.713 1.00 0.00 C ATOM 0 H LEU A 38 -13.842 -7.819 -2.439 1.00 0.00 H new ATOM 0 HA LEU A 38 -16.196 -8.555 -3.867 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -13.967 -8.092 -4.882 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -13.316 -9.513 -4.088 1.00 0.00 H new ATOM 0 HG LEU A 38 -14.867 -10.948 -5.378 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -16.116 -9.992 -7.272 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -16.679 -9.342 -5.715 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -15.630 -8.358 -6.763 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -13.762 -10.666 -7.564 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -13.188 -9.058 -7.061 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -12.608 -10.514 -6.218 1.00 0.00 H new ATOM 601 N PHE A 39 -14.744 -10.850 -1.992 1.00 0.00 N ATOM 602 CA PHE A 39 -14.943 -12.164 -1.385 1.00 0.00 C ATOM 603 C PHE A 39 -15.874 -12.091 -0.177 1.00 0.00 C ATOM 604 O PHE A 39 -16.926 -12.732 -0.155 1.00 0.00 O ATOM 605 CB PHE A 39 -13.601 -12.769 -0.966 1.00 0.00 C ATOM 606 CG PHE A 39 -12.787 -13.292 -2.116 1.00 0.00 C ATOM 607 CD1 PHE A 39 -13.006 -14.567 -2.611 1.00 0.00 C ATOM 608 CD2 PHE A 39 -11.800 -12.512 -2.697 1.00 0.00 C ATOM 609 CE1 PHE A 39 -12.257 -15.055 -3.665 1.00 0.00 C ATOM 610 CE2 PHE A 39 -11.049 -12.994 -3.753 1.00 0.00 C ATOM 611 CZ PHE A 39 -11.277 -14.268 -4.236 1.00 0.00 C ATOM 0 H PHE A 39 -13.900 -10.367 -1.685 1.00 0.00 H new ATOM 0 HA PHE A 39 -15.409 -12.802 -2.136 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -13.021 -12.013 -0.437 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -13.783 -13.581 -0.262 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -13.771 -15.187 -2.168 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -11.615 -11.517 -2.321 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -12.438 -16.051 -4.042 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -10.285 -12.375 -4.200 1.00 0.00 H new ATOM 0 HZ PHE A 39 -10.690 -14.648 -5.059 1.00 0.00 H new ATOM 621 N ASN A 40 -15.483 -11.310 0.826 1.00 0.00 N ATOM 622 CA ASN A 40 -16.284 -11.168 2.038 1.00 0.00 C ATOM 623 C ASN A 40 -17.616 -10.483 1.743 1.00 0.00 C ATOM 624 O ASN A 40 -18.681 -11.050 1.983 1.00 0.00 O ATOM 625 CB ASN A 40 -15.513 -10.372 3.094 1.00 0.00 C ATOM 626 CG ASN A 40 -14.192 -11.019 3.462 1.00 0.00 C ATOM 627 OD1 ASN A 40 -14.042 -12.239 3.390 1.00 0.00 O ATOM 628 ND2 ASN A 40 -13.225 -10.200 3.864 1.00 0.00 N ATOM 0 H ASN A 40 -14.619 -10.767 0.824 1.00 0.00 H new ATOM 0 HA ASN A 40 -16.490 -12.168 2.421 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -15.329 -9.364 2.721 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -16.127 -10.273 3.989 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -12.315 -10.577 4.128 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -13.393 -9.195 3.908 1.00 0.00 H new ATOM 635 N GLY A 41 -17.547 -9.262 1.223 1.00 0.00 N ATOM 636 CA GLY A 41 -18.755 -8.523 0.903 1.00 0.00 C ATOM 637 C GLY A 41 -18.646 -7.052 1.253 1.00 0.00 C ATOM 638 O GLY A 41 -17.597 -6.592 1.706 1.00 0.00 O ATOM 0 H GLY A 41 -16.677 -8.771 1.017 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -18.968 -8.625 -0.161 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -19.597 -8.959 1.440 1.00 0.00 H new ATOM 642 N GLN A 42 -19.732 -6.313 1.041 1.00 0.00 N ATOM 643 CA GLN A 42 -19.756 -4.885 1.338 1.00 0.00 C ATOM 644 C GLN A 42 -19.478 -4.638 2.817 1.00 0.00 C ATOM 645 O GLN A 42 -19.923 -5.401 3.673 1.00 0.00 O ATOM 646 CB GLN A 42 -21.111 -4.283 0.953 1.00 0.00 C ATOM 647 CG GLN A 42 -21.178 -2.773 1.125 1.00 0.00 C ATOM 648 CD GLN A 42 -22.538 -2.201 0.770 1.00 0.00 C ATOM 649 OE1 GLN A 42 -23.589 -2.981 0.997 1.00 0.00 O flip ATOM 650 NE2 GLN A 42 -22.643 -1.068 0.301 1.00 0.00 N flip ATOM 0 H GLN A 42 -20.606 -6.680 0.665 1.00 0.00 H new ATOM 0 HA GLN A 42 -18.975 -4.402 0.751 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -21.328 -4.532 -0.086 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -21.890 -4.744 1.560 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -20.940 -2.519 2.158 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -20.418 -2.306 0.499 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -21.809 -0.502 0.143 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -23.564 -0.695 0.071 1.00 0.00 H new ATOM 659 N ASP A 43 -18.738 -3.566 3.102 1.00 0.00 N ATOM 660 CA ASP A 43 -18.380 -3.194 4.471 1.00 0.00 C ATOM 661 C ASP A 43 -17.408 -4.203 5.075 1.00 0.00 C ATOM 662 O ASP A 43 -16.225 -3.910 5.247 1.00 0.00 O ATOM 663 CB ASP A 43 -19.629 -3.075 5.350 1.00 0.00 C ATOM 664 CG ASP A 43 -20.566 -1.981 4.881 1.00 0.00 C ATOM 665 OD1 ASP A 43 -20.246 -0.792 5.095 1.00 0.00 O ATOM 666 OD2 ASP A 43 -21.621 -2.312 4.301 1.00 0.00 O ATOM 0 H ASP A 43 -18.371 -2.932 2.392 1.00 0.00 H new ATOM 0 HA ASP A 43 -17.889 -2.222 4.432 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -20.160 -4.027 5.353 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -19.328 -2.875 6.378 1.00 0.00 H new ATOM 719 N CYS A 47 -12.836 -8.015 8.185 1.00 0.00 N ATOM 720 CA CYS A 47 -11.536 -7.556 7.710 1.00 0.00 C ATOM 721 C CYS A 47 -11.543 -6.049 7.479 1.00 0.00 C ATOM 722 O CYS A 47 -11.642 -5.583 6.344 1.00 0.00 O ATOM 723 CB CYS A 47 -11.152 -8.285 6.421 1.00 0.00 C ATOM 724 SG CYS A 47 -11.048 -10.082 6.592 1.00 0.00 S ATOM 0 HA CYS A 47 -10.796 -7.782 8.477 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -11.884 -8.046 5.649 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -10.190 -7.907 6.076 1.00 0.00 H new ATOM 0 HG CYS A 47 -10.720 -10.608 5.450 1.00 0.00 H new ATOM 730 N LYS A 48 -11.447 -5.291 8.568 1.00 0.00 N ATOM 731 CA LYS A 48 -11.437 -3.834 8.491 1.00 0.00 C ATOM 732 C LYS A 48 -10.020 -3.313 8.287 1.00 0.00 C ATOM 733 O LYS A 48 -9.815 -2.128 8.027 1.00 0.00 O ATOM 734 CB LYS A 48 -12.040 -3.231 9.763 1.00 0.00 C ATOM 735 CG LYS A 48 -13.473 -3.667 10.022 1.00 0.00 C ATOM 736 CD LYS A 48 -14.026 -3.055 11.300 1.00 0.00 C ATOM 737 CE LYS A 48 -14.179 -1.546 11.182 1.00 0.00 C ATOM 738 NZ LYS A 48 -14.879 -0.965 12.360 1.00 0.00 N ATOM 0 H LYS A 48 -11.375 -5.663 9.515 1.00 0.00 H new ATOM 0 HA LYS A 48 -12.042 -3.534 7.635 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -11.423 -3.513 10.616 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -12.007 -2.144 9.691 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -14.100 -3.376 9.179 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -13.516 -4.754 10.091 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -14.994 -3.502 11.528 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -13.362 -3.289 12.132 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -13.195 -1.088 11.082 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -14.735 -1.307 10.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -14.963 0.065 12.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -15.828 -1.383 12.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -14.336 -1.170 13.223 1.00 0.00 H new ATOM 752 N GLU A 49 -9.046 -4.210 8.412 1.00 0.00 N ATOM 753 CA GLU A 49 -7.642 -3.849 8.244 1.00 0.00 C ATOM 754 C GLU A 49 -7.405 -3.183 6.892 1.00 0.00 C ATOM 755 O GLU A 49 -6.741 -2.150 6.807 1.00 0.00 O ATOM 756 CB GLU A 49 -6.758 -5.089 8.376 1.00 0.00 C ATOM 757 CG GLU A 49 -6.905 -5.803 9.710 1.00 0.00 C ATOM 758 CD GLU A 49 -5.978 -6.998 9.836 1.00 0.00 C ATOM 759 OE1 GLU A 49 -6.371 -8.101 9.402 1.00 0.00 O ATOM 760 OE2 GLU A 49 -4.861 -6.830 10.367 1.00 0.00 O ATOM 0 H GLU A 49 -9.204 -5.194 8.629 1.00 0.00 H new ATOM 0 HA GLU A 49 -7.381 -3.137 9.027 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.000 -5.785 7.573 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -5.716 -4.798 8.242 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -6.699 -5.101 10.518 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -7.937 -6.134 9.829 1.00 0.00 H new ATOM 767 N PHE A 50 -7.953 -3.780 5.840 1.00 0.00 N ATOM 768 CA PHE A 50 -7.799 -3.246 4.490 1.00 0.00 C ATOM 769 C PHE A 50 -8.479 -1.887 4.359 1.00 0.00 C ATOM 770 O PHE A 50 -8.043 -1.037 3.582 1.00 0.00 O ATOM 771 CB PHE A 50 -8.382 -4.221 3.465 1.00 0.00 C ATOM 772 CG PHE A 50 -7.729 -5.573 3.486 1.00 0.00 C ATOM 773 CD1 PHE A 50 -6.523 -5.785 2.838 1.00 0.00 C ATOM 774 CD2 PHE A 50 -8.323 -6.633 4.154 1.00 0.00 C ATOM 775 CE1 PHE A 50 -5.921 -7.030 2.855 1.00 0.00 C ATOM 776 CE2 PHE A 50 -7.725 -7.878 4.176 1.00 0.00 C ATOM 777 CZ PHE A 50 -6.523 -8.077 3.526 1.00 0.00 C ATOM 0 H PHE A 50 -8.508 -4.634 5.895 1.00 0.00 H new ATOM 0 HA PHE A 50 -6.734 -3.118 4.297 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -9.449 -4.339 3.653 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -8.280 -3.792 2.468 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -6.048 -4.969 2.314 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -9.264 -6.484 4.663 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -4.982 -7.184 2.345 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -8.197 -8.695 4.701 1.00 0.00 H new ATOM 0 HZ PHE A 50 -6.054 -9.050 3.542 1.00 0.00 H new ATOM 787 N ILE A 51 -9.550 -1.689 5.122 1.00 0.00 N ATOM 788 CA ILE A 51 -10.292 -0.434 5.088 1.00 0.00 C ATOM 789 C ILE A 51 -9.465 0.713 5.662 1.00 0.00 C ATOM 790 O ILE A 51 -9.254 1.731 5.001 1.00 0.00 O ATOM 791 CB ILE A 51 -11.616 -0.545 5.869 1.00 0.00 C ATOM 792 CG1 ILE A 51 -12.494 -1.646 5.266 1.00 0.00 C ATOM 793 CG2 ILE A 51 -12.352 0.789 5.864 1.00 0.00 C ATOM 794 CD1 ILE A 51 -13.737 -1.946 6.078 1.00 0.00 C ATOM 0 H ILE A 51 -9.923 -2.382 5.771 1.00 0.00 H new ATOM 0 HA ILE A 51 -10.513 -0.225 4.041 1.00 0.00 H new ATOM 0 HB ILE A 51 -11.390 -0.807 6.903 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -12.791 -1.352 4.259 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -11.904 -2.558 5.171 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -13.285 0.692 6.420 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -11.728 1.551 6.332 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -12.571 1.080 4.837 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -14.309 -2.735 5.590 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -13.449 -2.272 7.077 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -14.349 -1.047 6.152 1.00 0.00 H new ATOM 806 N GLU A 52 -8.998 0.541 6.895 1.00 0.00 N ATOM 807 CA GLU A 52 -8.199 1.566 7.557 1.00 0.00 C ATOM 808 C GLU A 52 -6.855 1.747 6.858 1.00 0.00 C ATOM 809 O GLU A 52 -6.260 2.825 6.906 1.00 0.00 O ATOM 810 CB GLU A 52 -7.991 1.208 9.031 1.00 0.00 C ATOM 811 CG GLU A 52 -7.391 -0.170 9.252 1.00 0.00 C ATOM 812 CD GLU A 52 -5.876 -0.145 9.328 1.00 0.00 C ATOM 813 OE1 GLU A 52 -5.342 0.200 10.403 1.00 0.00 O ATOM 814 OE2 GLU A 52 -5.225 -0.471 8.314 1.00 0.00 O ATOM 0 H GLU A 52 -9.159 -0.297 7.455 1.00 0.00 H new ATOM 0 HA GLU A 52 -8.740 2.510 7.498 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -7.340 1.954 9.487 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -8.950 1.263 9.547 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -7.790 -0.591 10.175 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -7.699 -0.830 8.441 1.00 0.00 H new ATOM 821 N LYS A 53 -6.383 0.691 6.203 1.00 0.00 N ATOM 822 CA LYS A 53 -5.110 0.742 5.493 1.00 0.00 C ATOM 823 C LYS A 53 -5.210 1.647 4.273 1.00 0.00 C ATOM 824 O LYS A 53 -4.392 2.549 4.088 1.00 0.00 O ATOM 825 CB LYS A 53 -4.677 -0.659 5.073 1.00 0.00 C ATOM 826 CG LYS A 53 -3.385 -0.683 4.271 1.00 0.00 C ATOM 827 CD LYS A 53 -2.967 -2.103 3.928 1.00 0.00 C ATOM 828 CE LYS A 53 -1.651 -2.127 3.168 1.00 0.00 C ATOM 829 NZ LYS A 53 -1.232 -3.514 2.826 1.00 0.00 N ATOM 0 H LYS A 53 -6.862 -0.208 6.149 1.00 0.00 H new ATOM 0 HA LYS A 53 -4.360 1.153 6.169 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -4.553 -1.274 5.964 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -5.471 -1.113 4.480 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -3.515 -0.109 3.353 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -2.593 -0.197 4.841 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -2.870 -2.686 4.844 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -3.744 -2.577 3.328 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -1.749 -1.542 2.254 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -0.876 -1.652 3.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -0.330 -3.487 2.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -1.113 -4.066 3.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -1.959 -3.960 2.231 1.00 0.00 H new ATOM 843 N TYR A 54 -6.217 1.401 3.443 1.00 0.00 N ATOM 844 CA TYR A 54 -6.430 2.198 2.242 1.00 0.00 C ATOM 845 C TYR A 54 -6.811 3.628 2.609 1.00 0.00 C ATOM 846 O TYR A 54 -6.492 4.572 1.885 1.00 0.00 O ATOM 847 CB TYR A 54 -7.522 1.571 1.372 1.00 0.00 C ATOM 848 CG TYR A 54 -7.851 2.379 0.136 1.00 0.00 C ATOM 849 CD1 TYR A 54 -7.054 2.305 -0.999 1.00 0.00 C ATOM 850 CD2 TYR A 54 -8.957 3.219 0.108 1.00 0.00 C ATOM 851 CE1 TYR A 54 -7.350 3.046 -2.128 1.00 0.00 C ATOM 852 CE2 TYR A 54 -9.259 3.964 -1.016 1.00 0.00 C ATOM 853 CZ TYR A 54 -8.454 3.873 -2.131 1.00 0.00 C ATOM 854 OH TYR A 54 -8.750 4.614 -3.251 1.00 0.00 O ATOM 0 H TYR A 54 -6.899 0.655 3.580 1.00 0.00 H new ATOM 0 HA TYR A 54 -5.499 2.219 1.676 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -7.205 0.573 1.070 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -8.426 1.451 1.969 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -6.189 1.658 -1.000 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -9.591 3.291 0.979 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -6.720 2.978 -3.003 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -10.121 4.614 -1.021 1.00 0.00 H new ATOM 0 HH TYR A 54 -9.559 5.143 -3.089 1.00 0.00 H new ATOM 864 N LYS A 55 -7.497 3.780 3.738 1.00 0.00 N ATOM 865 CA LYS A 55 -7.924 5.094 4.204 1.00 0.00 C ATOM 866 C LYS A 55 -6.723 5.965 4.561 1.00 0.00 C ATOM 867 O LYS A 55 -6.648 7.127 4.160 1.00 0.00 O ATOM 868 CB LYS A 55 -8.847 4.950 5.417 1.00 0.00 C ATOM 869 CG LYS A 55 -9.425 6.268 5.907 1.00 0.00 C ATOM 870 CD LYS A 55 -10.374 6.063 7.079 1.00 0.00 C ATOM 871 CE LYS A 55 -9.650 5.522 8.302 1.00 0.00 C ATOM 872 NZ LYS A 55 -8.553 6.426 8.744 1.00 0.00 N ATOM 0 H LYS A 55 -7.769 3.008 4.347 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.470 5.580 3.395 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -9.666 4.277 5.161 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -8.293 4.482 6.230 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -8.614 6.932 6.207 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -9.955 6.759 5.091 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -10.853 7.010 7.329 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -11.166 5.372 6.790 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -10.362 5.391 9.117 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -9.240 4.538 8.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -8.382 6.292 9.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -7.686 6.204 8.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -8.824 7.414 8.565 1.00 0.00 H new ATOM 886 N GLU A 56 -5.785 5.397 5.314 1.00 0.00 N ATOM 887 CA GLU A 56 -4.588 6.127 5.723 1.00 0.00 C ATOM 888 C GLU A 56 -3.686 6.420 4.526 1.00 0.00 C ATOM 889 O GLU A 56 -3.256 7.557 4.326 1.00 0.00 O ATOM 890 CB GLU A 56 -3.814 5.330 6.775 1.00 0.00 C ATOM 891 CG GLU A 56 -4.574 5.140 8.079 1.00 0.00 C ATOM 892 CD GLU A 56 -4.834 6.448 8.800 1.00 0.00 C ATOM 893 OE1 GLU A 56 -5.830 7.124 8.465 1.00 0.00 O ATOM 894 OE2 GLU A 56 -4.041 6.797 9.700 1.00 0.00 O ATOM 0 H GLU A 56 -5.830 4.436 5.653 1.00 0.00 H new ATOM 0 HA GLU A 56 -4.905 7.077 6.154 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -3.563 4.352 6.365 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -2.873 5.839 6.984 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -5.525 4.648 7.872 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -4.007 4.476 8.732 1.00 0.00 H new ATOM 901 N CYS A 57 -3.403 5.388 3.736 1.00 0.00 N ATOM 902 CA CYS A 57 -2.549 5.532 2.561 1.00 0.00 C ATOM 903 C CYS A 57 -3.074 6.620 1.628 1.00 0.00 C ATOM 904 O CYS A 57 -2.324 7.499 1.203 1.00 0.00 O ATOM 905 CB CYS A 57 -2.451 4.202 1.811 1.00 0.00 C ATOM 906 SG CYS A 57 -1.684 2.873 2.767 1.00 0.00 S ATOM 0 H CYS A 57 -3.753 4.442 3.888 1.00 0.00 H new ATOM 0 HA CYS A 57 -1.556 5.825 2.901 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -3.452 3.890 1.513 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -1.879 4.354 0.896 1.00 0.00 H new ATOM 0 HG CYS A 57 -2.561 2.361 3.579 1.00 0.00 H new ATOM 912 N MET A 58 -4.364 6.555 1.313 1.00 0.00 N ATOM 913 CA MET A 58 -4.987 7.538 0.433 1.00 0.00 C ATOM 914 C MET A 58 -4.930 8.932 1.049 1.00 0.00 C ATOM 915 O MET A 58 -4.645 9.914 0.362 1.00 0.00 O ATOM 916 CB MET A 58 -6.439 7.152 0.144 1.00 0.00 C ATOM 917 CG MET A 58 -7.199 8.205 -0.646 1.00 0.00 C ATOM 918 SD MET A 58 -6.366 8.653 -2.180 1.00 0.00 S ATOM 919 CE MET A 58 -7.189 10.194 -2.572 1.00 0.00 C ATOM 0 H MET A 58 -4.998 5.832 1.654 1.00 0.00 H new ATOM 0 HA MET A 58 -4.431 7.552 -0.505 1.00 0.00 H new ATOM 0 HB2 MET A 58 -6.454 6.213 -0.409 1.00 0.00 H new ATOM 0 HB3 MET A 58 -6.955 6.975 1.088 1.00 0.00 H new ATOM 0 HG2 MET A 58 -8.198 7.833 -0.874 1.00 0.00 H new ATOM 0 HG3 MET A 58 -7.324 9.096 -0.031 1.00 0.00 H new ATOM 0 HE1 MET A 58 -7.624 10.131 -3.570 1.00 0.00 H new ATOM 0 HE2 MET A 58 -7.978 10.381 -1.844 1.00 0.00 H new ATOM 0 HE3 MET A 58 -6.467 11.010 -2.542 1.00 0.00 H new ATOM 929 N LYS A 59 -5.201 9.010 2.347 1.00 0.00 N ATOM 930 CA LYS A 59 -5.178 10.284 3.057 1.00 0.00 C ATOM 931 C LYS A 59 -3.763 10.851 3.095 1.00 0.00 C ATOM 932 O LYS A 59 -3.570 12.057 3.258 1.00 0.00 O ATOM 933 CB LYS A 59 -5.710 10.109 4.481 1.00 0.00 C ATOM 934 CG LYS A 59 -5.851 11.416 5.244 1.00 0.00 C ATOM 935 CD LYS A 59 -6.346 11.180 6.663 1.00 0.00 C ATOM 936 CE LYS A 59 -6.559 12.489 7.405 1.00 0.00 C ATOM 937 NZ LYS A 59 -7.581 13.344 6.739 1.00 0.00 N ATOM 0 H LYS A 59 -5.439 8.207 2.929 1.00 0.00 H new ATOM 0 HA LYS A 59 -5.820 10.985 2.524 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -6.681 9.616 4.439 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -5.041 9.448 5.031 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -4.889 11.928 5.273 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -6.545 12.072 4.719 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -7.281 10.621 6.635 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -5.624 10.568 7.204 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -6.871 12.280 8.428 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -5.615 13.031 7.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -8.220 13.744 7.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -7.108 14.116 6.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -8.130 12.770 6.068 1.00 0.00 H new ATOM 951 N GLY A 60 -2.776 9.974 2.944 1.00 0.00 N ATOM 952 CA GLY A 60 -1.391 10.405 2.967 1.00 0.00 C ATOM 953 C GLY A 60 -0.901 10.879 1.611 1.00 0.00 C ATOM 954 O GLY A 60 -0.136 11.839 1.523 1.00 0.00 O ATOM 0 H GLY A 60 -2.911 8.972 2.806 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -1.278 11.211 3.692 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -0.764 9.581 3.307 1.00 0.00 H new ATOM 958 N TYR A 61 -1.342 10.205 0.551 1.00 0.00 N ATOM 959 CA TYR A 61 -0.936 10.563 -0.804 1.00 0.00 C ATOM 960 C TYR A 61 -1.942 11.509 -1.451 1.00 0.00 C ATOM 961 O TYR A 61 -1.856 11.797 -2.645 1.00 0.00 O ATOM 962 CB TYR A 61 -0.777 9.307 -1.661 1.00 0.00 C ATOM 963 CG TYR A 61 0.380 8.430 -1.243 1.00 0.00 C ATOM 964 CD1 TYR A 61 1.693 8.849 -1.419 1.00 0.00 C ATOM 965 CD2 TYR A 61 0.160 7.181 -0.674 1.00 0.00 C ATOM 966 CE1 TYR A 61 2.754 8.050 -1.039 1.00 0.00 C ATOM 967 CE2 TYR A 61 1.216 6.377 -0.291 1.00 0.00 C ATOM 968 CZ TYR A 61 2.511 6.816 -0.475 1.00 0.00 C ATOM 969 OH TYR A 61 3.565 6.017 -0.094 1.00 0.00 O ATOM 0 H TYR A 61 -1.979 9.410 0.605 1.00 0.00 H new ATOM 0 HA TYR A 61 0.023 11.077 -0.739 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -1.698 8.726 -1.613 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -0.640 9.602 -2.701 1.00 0.00 H new ATOM 0 HD1 TYR A 61 1.887 9.815 -1.860 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -0.852 6.834 -0.529 1.00 0.00 H new ATOM 0 HE1 TYR A 61 3.769 8.391 -1.183 1.00 0.00 H new ATOM 0 HE2 TYR A 61 1.029 5.409 0.150 1.00 0.00 H new ATOM 0 HH TYR A 61 3.221 5.182 0.287 1.00 0.00 H new ATOM 979 N GLY A 62 -2.894 11.990 -0.658 1.00 0.00 N ATOM 980 CA GLY A 62 -3.898 12.900 -1.177 1.00 0.00 C ATOM 981 C GLY A 62 -4.875 13.360 -0.114 1.00 0.00 C ATOM 982 O GLY A 62 -4.482 13.981 0.875 1.00 0.00 O ATOM 0 H GLY A 62 -2.988 11.766 0.333 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -3.405 13.769 -1.612 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -4.446 12.409 -1.981 1.00 0.00 H new ATOM 986 N PHE A 63 -6.151 13.051 -0.316 1.00 0.00 N ATOM 987 CA PHE A 63 -7.195 13.438 0.626 1.00 0.00 C ATOM 988 C PHE A 63 -8.110 12.256 0.937 1.00 0.00 C ATOM 989 O PHE A 63 -7.841 11.129 0.523 1.00 0.00 O ATOM 990 CB PHE A 63 -8.007 14.607 0.062 1.00 0.00 C ATOM 991 CG PHE A 63 -8.648 14.316 -1.263 1.00 0.00 C ATOM 992 CD1 PHE A 63 -7.898 14.337 -2.424 1.00 0.00 C ATOM 993 CD2 PHE A 63 -10.000 14.027 -1.346 1.00 0.00 C ATOM 994 CE1 PHE A 63 -8.482 14.074 -3.649 1.00 0.00 C ATOM 995 CE2 PHE A 63 -10.593 13.764 -2.567 1.00 0.00 C ATOM 996 CZ PHE A 63 -9.831 13.788 -3.721 1.00 0.00 C ATOM 0 H PHE A 63 -6.488 12.532 -1.127 1.00 0.00 H new ATOM 0 HA PHE A 63 -6.721 13.754 1.555 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -8.783 14.878 0.779 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -7.354 15.473 -0.043 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -6.843 14.562 -2.373 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -10.598 14.007 -0.447 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -7.884 14.092 -4.548 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -11.648 13.540 -2.619 1.00 0.00 H new ATOM 0 HZ PHE A 63 -10.290 13.583 -4.677 1.00 0.00 H new ATOM 1006 N GLU A 64 -9.187 12.517 1.674 1.00 0.00 N ATOM 1007 CA GLU A 64 -10.139 11.472 2.036 1.00 0.00 C ATOM 1008 C GLU A 64 -10.707 10.792 0.791 1.00 0.00 C ATOM 1009 O GLU A 64 -10.395 11.175 -0.336 1.00 0.00 O ATOM 1010 CB GLU A 64 -11.277 12.056 2.875 1.00 0.00 C ATOM 1011 CG GLU A 64 -10.824 12.625 4.209 1.00 0.00 C ATOM 1012 CD GLU A 64 -10.216 11.572 5.115 1.00 0.00 C ATOM 1013 OE1 GLU A 64 -8.990 11.352 5.030 1.00 0.00 O ATOM 1014 OE2 GLU A 64 -10.965 10.969 5.912 1.00 0.00 O ATOM 0 H GLU A 64 -9.422 13.443 2.032 1.00 0.00 H new ATOM 0 HA GLU A 64 -9.608 10.724 2.625 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -11.771 12.842 2.304 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -12.019 11.279 3.055 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -10.093 13.414 4.034 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -11.675 13.084 4.712 1.00 0.00 H new ATOM 1021 N VAL A 65 -11.542 9.781 1.005 1.00 0.00 N ATOM 1022 CA VAL A 65 -12.155 9.046 -0.095 1.00 0.00 C ATOM 1023 C VAL A 65 -12.965 9.981 -0.995 1.00 0.00 C ATOM 1024 O VAL A 65 -13.723 10.815 -0.501 1.00 0.00 O ATOM 1025 CB VAL A 65 -13.073 7.926 0.430 1.00 0.00 C ATOM 1026 CG1 VAL A 65 -13.596 7.072 -0.716 1.00 0.00 C ATOM 1027 CG2 VAL A 65 -12.340 7.071 1.452 1.00 0.00 C ATOM 0 H VAL A 65 -11.810 9.451 1.932 1.00 0.00 H new ATOM 0 HA VAL A 65 -11.347 8.601 -0.676 1.00 0.00 H new ATOM 0 HB VAL A 65 -13.929 8.388 0.922 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -14.242 6.288 -0.320 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -14.164 7.697 -1.405 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -12.757 6.619 -1.244 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -13.004 6.285 1.812 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -11.463 6.621 0.987 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -12.027 7.694 2.290 1.00 0.00 H new