USER MOD reduce.3.24.130724 H: found=0, std=0, add=506, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 506 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 69 LYS NZ :NH3+ -161:sc= 0.00138 (180deg=0) USER MOD Set 1.2: A 71 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 35 SER OG : rot 71:sc= 0.652 USER MOD Set 2.2: A 38 HIS : no HD1:sc= -3.8! C(o=-3.1!,f=-3.8!) USER MOD Single : A 27 THR OG1 : rot 30:sc= -0.0626 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc=-0.00632 X(o=-0.0063,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.005) USER MOD Single : A 55 GLN : amide:sc=-0.00217 X(o=-0.0022,f=0) USER MOD Single : A 56 MET CE :methyl -121:sc= -2.03! (180deg=-2.96) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 HIS : no HD1:sc= -0.0116 X(o=-0.012,f=-0.11) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 83 GLN : amide:sc= 0 X(o=0,f=-0.067) USER MOD Single : A 85 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 89 MET CE :methyl -144:sc= -2.2! (180deg=-5.44!) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 ASN : amide:sc= -0.116 K(o=-0.12,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 357 N THR A 27 1.037 15.323 5.749 1.00 0.00 N ATOM 358 CA THR A 27 -0.107 14.491 5.403 1.00 0.00 C ATOM 359 C THR A 27 0.090 13.057 5.881 1.00 0.00 C ATOM 360 O THR A 27 1.145 12.460 5.665 1.00 0.00 O ATOM 361 CB THR A 27 -0.358 14.484 3.884 1.00 0.00 C ATOM 362 OG1 THR A 27 -0.630 15.813 3.425 1.00 0.00 O ATOM 363 CG2 THR A 27 -1.523 13.572 3.532 1.00 0.00 C ATOM 0 HA THR A 27 -0.973 14.922 5.905 1.00 0.00 H new ATOM 0 HB THR A 27 0.539 14.107 3.392 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.153 16.458 3.988 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.681 13.584 2.454 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.300 12.555 3.855 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.424 13.923 4.035 1.00 0.00 H new ATOM 371 N VAL A 28 -0.931 12.509 6.532 1.00 0.00 N ATOM 372 CA VAL A 28 -0.870 11.143 7.039 1.00 0.00 C ATOM 373 C VAL A 28 -2.007 10.296 6.477 1.00 0.00 C ATOM 374 O VAL A 28 -3.176 10.527 6.784 1.00 0.00 O ATOM 375 CB VAL A 28 -0.934 11.113 8.578 1.00 0.00 C ATOM 376 CG1 VAL A 28 -0.837 9.683 9.087 1.00 0.00 C ATOM 377 CG2 VAL A 28 0.166 11.976 9.174 1.00 0.00 C ATOM 0 H VAL A 28 -1.810 12.990 6.721 1.00 0.00 H new ATOM 0 HA VAL A 28 0.083 10.727 6.714 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.894 11.522 8.893 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.884 9.680 10.176 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.665 9.097 8.687 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.107 9.245 8.763 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.105 11.943 10.262 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.138 11.600 8.853 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.045 13.005 8.835 1.00 0.00 H new ATOM 387 N SER A 29 -1.655 9.316 5.652 1.00 0.00 N ATOM 388 CA SER A 29 -2.645 8.436 5.043 1.00 0.00 C ATOM 389 C SER A 29 -2.386 6.981 5.423 1.00 0.00 C ATOM 390 O SER A 29 -1.299 6.633 5.884 1.00 0.00 O ATOM 391 CB SER A 29 -2.628 8.588 3.521 1.00 0.00 C ATOM 392 OG SER A 29 -3.878 8.229 2.959 1.00 0.00 O ATOM 0 H SER A 29 -0.691 9.111 5.390 1.00 0.00 H new ATOM 0 HA SER A 29 -3.628 8.722 5.418 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.390 9.619 3.258 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.842 7.962 3.099 1.00 0.00 H new ATOM 0 HG SER A 29 -3.842 8.336 1.986 1.00 0.00 H new ATOM 398 N SER A 30 -3.392 6.136 5.225 1.00 0.00 N ATOM 399 CA SER A 30 -3.276 4.719 5.550 1.00 0.00 C ATOM 400 C SER A 30 -3.548 3.856 4.321 1.00 0.00 C ATOM 401 O SER A 30 -4.247 4.273 3.398 1.00 0.00 O ATOM 402 CB SER A 30 -4.248 4.350 6.671 1.00 0.00 C ATOM 403 OG SER A 30 -5.555 4.818 6.389 1.00 0.00 O ATOM 0 H SER A 30 -4.297 6.408 4.841 1.00 0.00 H new ATOM 0 HA SER A 30 -2.256 4.531 5.887 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.266 3.268 6.799 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.901 4.777 7.612 1.00 0.00 H new ATOM 0 HG SER A 30 -6.157 4.567 7.120 1.00 0.00 H new ATOM 409 N VAL A 31 -2.988 2.650 4.317 1.00 0.00 N ATOM 410 CA VAL A 31 -3.171 1.727 3.203 1.00 0.00 C ATOM 411 C VAL A 31 -3.684 0.376 3.688 1.00 0.00 C ATOM 412 O VAL A 31 -3.010 -0.320 4.447 1.00 0.00 O ATOM 413 CB VAL A 31 -1.856 1.517 2.428 1.00 0.00 C ATOM 414 CG1 VAL A 31 -2.040 0.472 1.338 1.00 0.00 C ATOM 415 CG2 VAL A 31 -1.368 2.832 1.841 1.00 0.00 C ATOM 0 H VAL A 31 -2.404 2.290 5.072 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.909 2.175 2.538 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.099 1.153 3.123 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.101 0.337 0.801 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.340 -0.474 1.788 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -2.811 0.804 0.643 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.438 2.665 1.297 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.121 3.228 1.160 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.194 3.547 2.645 1.00 0.00 H new ATOM 425 N ALA A 32 -4.882 0.010 3.243 1.00 0.00 N ATOM 426 CA ALA A 32 -5.484 -1.260 3.629 1.00 0.00 C ATOM 427 C ALA A 32 -4.604 -2.434 3.216 1.00 0.00 C ATOM 428 O ALA A 32 -4.539 -2.791 2.040 1.00 0.00 O ATOM 429 CB ALA A 32 -6.869 -1.394 3.014 1.00 0.00 C ATOM 0 H ALA A 32 -5.454 0.575 2.615 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.576 -1.275 4.715 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.308 -2.347 3.310 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.503 -0.579 3.363 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.790 -1.353 1.928 1.00 0.00 H new ATOM 435 N ALA A 33 -3.927 -3.031 4.191 1.00 0.00 N ATOM 436 CA ALA A 33 -3.050 -4.166 3.929 1.00 0.00 C ATOM 437 C ALA A 33 -3.139 -5.199 5.047 1.00 0.00 C ATOM 438 O ALA A 33 -3.245 -4.863 6.227 1.00 0.00 O ATOM 439 CB ALA A 33 -1.614 -3.696 3.755 1.00 0.00 C ATOM 0 H ALA A 33 -3.969 -2.748 5.170 1.00 0.00 H new ATOM 0 HA ALA A 33 -3.379 -4.641 3.005 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -0.971 -4.554 3.560 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -1.557 -3.002 2.916 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.283 -3.194 4.664 1.00 0.00 H new ATOM 445 N PRO A 34 -3.096 -6.486 4.672 1.00 0.00 N ATOM 446 CA PRO A 34 -3.170 -7.593 5.629 1.00 0.00 C ATOM 447 C PRO A 34 -1.916 -7.700 6.490 1.00 0.00 C ATOM 448 O PRO A 34 -0.982 -6.912 6.344 1.00 0.00 O ATOM 449 CB PRO A 34 -3.312 -8.827 4.734 1.00 0.00 C ATOM 450 CG PRO A 34 -2.693 -8.428 3.438 1.00 0.00 C ATOM 451 CD PRO A 34 -2.970 -6.958 3.283 1.00 0.00 C ATOM 0 HA PRO A 34 -3.990 -7.466 6.336 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -2.805 -9.690 5.166 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.358 -9.104 4.604 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.621 -8.625 3.440 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.120 -8.995 2.611 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.161 -6.450 2.758 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -3.882 -6.779 2.713 1.00 0.00 H new ATOM 459 N SER A 35 -1.901 -8.682 7.385 1.00 0.00 N ATOM 460 CA SER A 35 -0.762 -8.891 8.272 1.00 0.00 C ATOM 461 C SER A 35 -0.212 -10.305 8.126 1.00 0.00 C ATOM 462 O SER A 35 0.958 -10.561 8.416 1.00 0.00 O ATOM 463 CB SER A 35 -1.167 -8.636 9.726 1.00 0.00 C ATOM 464 OG SER A 35 -1.721 -7.341 9.882 1.00 0.00 O ATOM 0 H SER A 35 -2.664 -9.346 7.515 1.00 0.00 H new ATOM 0 HA SER A 35 0.020 -8.185 7.991 1.00 0.00 H new ATOM 0 HB2 SER A 35 -1.893 -9.386 10.041 1.00 0.00 H new ATOM 0 HB3 SER A 35 -0.297 -8.743 10.373 1.00 0.00 H new ATOM 0 HG SER A 35 -2.606 -7.311 9.462 1.00 0.00 H new ATOM 470 N TRP A 36 -1.062 -11.220 7.675 1.00 0.00 N ATOM 471 CA TRP A 36 -0.661 -12.610 7.489 1.00 0.00 C ATOM 472 C TRP A 36 0.492 -12.717 6.497 1.00 0.00 C ATOM 473 O TRP A 36 1.131 -13.763 6.384 1.00 0.00 O ATOM 474 CB TRP A 36 -1.848 -13.443 7.003 1.00 0.00 C ATOM 475 CG TRP A 36 -2.467 -12.918 5.743 1.00 0.00 C ATOM 476 CD1 TRP A 36 -3.450 -11.975 5.646 1.00 0.00 C ATOM 477 CD2 TRP A 36 -2.146 -13.305 4.403 1.00 0.00 C ATOM 478 NE1 TRP A 36 -3.760 -11.753 4.326 1.00 0.00 N ATOM 479 CE2 TRP A 36 -2.972 -12.556 3.544 1.00 0.00 C ATOM 480 CE3 TRP A 36 -1.239 -14.210 3.846 1.00 0.00 C ATOM 481 CZ2 TRP A 36 -2.918 -12.688 2.158 1.00 0.00 C ATOM 482 CZ3 TRP A 36 -1.186 -14.339 2.471 1.00 0.00 C ATOM 483 CH2 TRP A 36 -2.021 -13.581 1.640 1.00 0.00 C ATOM 0 H TRP A 36 -2.033 -11.025 7.431 1.00 0.00 H new ATOM 0 HA TRP A 36 -0.324 -12.997 8.451 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -1.519 -14.469 6.837 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -2.606 -13.474 7.786 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -3.915 -11.477 6.484 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -4.462 -11.097 3.984 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -0.591 -14.798 4.479 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -3.562 -12.106 1.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -0.489 -15.036 2.030 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -1.955 -13.704 0.569 1.00 0.00 H new ATOM 494 N LEU A 37 0.753 -11.629 5.781 1.00 0.00 N ATOM 495 CA LEU A 37 1.830 -11.600 4.799 1.00 0.00 C ATOM 496 C LEU A 37 2.881 -10.560 5.172 1.00 0.00 C ATOM 497 O LEU A 37 3.673 -10.131 4.331 1.00 0.00 O ATOM 498 CB LEU A 37 1.270 -11.299 3.407 1.00 0.00 C ATOM 499 CG LEU A 37 0.248 -10.165 3.327 1.00 0.00 C ATOM 500 CD1 LEU A 37 0.951 -8.820 3.225 1.00 0.00 C ATOM 501 CD2 LEU A 37 -0.686 -10.371 2.143 1.00 0.00 C ATOM 0 H LEU A 37 0.233 -10.755 5.862 1.00 0.00 H new ATOM 0 HA LEU A 37 2.305 -12.581 4.789 1.00 0.00 H new ATOM 0 HB2 LEU A 37 2.103 -11.058 2.746 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.807 -12.207 3.019 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.348 -10.173 4.240 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.208 -8.024 3.169 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.578 -8.670 4.104 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.571 -8.801 2.329 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.407 -9.554 2.102 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.106 -10.390 1.221 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.216 -11.317 2.258 1.00 0.00 H new ATOM 513 N HIS A 38 2.884 -10.159 6.440 1.00 0.00 N ATOM 514 CA HIS A 38 3.841 -9.171 6.926 1.00 0.00 C ATOM 515 C HIS A 38 5.271 -9.680 6.782 1.00 0.00 C ATOM 516 O HIS A 38 6.202 -8.900 6.584 1.00 0.00 O ATOM 517 CB HIS A 38 3.554 -8.829 8.388 1.00 0.00 C ATOM 518 CG HIS A 38 2.558 -7.724 8.561 1.00 0.00 C ATOM 519 ND1 HIS A 38 2.009 -7.389 9.781 1.00 0.00 N ATOM 520 CD2 HIS A 38 2.012 -6.875 7.659 1.00 0.00 C ATOM 521 CE1 HIS A 38 1.169 -6.383 9.623 1.00 0.00 C ATOM 522 NE2 HIS A 38 1.152 -6.051 8.344 1.00 0.00 N ATOM 0 H HIS A 38 2.235 -10.503 7.148 1.00 0.00 H new ATOM 0 HA HIS A 38 3.733 -8.271 6.321 1.00 0.00 H new ATOM 0 HB2 HIS A 38 3.187 -9.721 8.896 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.487 -8.546 8.876 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.215 -6.850 6.598 1.00 0.00 H new ATOM 0 HE1 HIS A 38 0.594 -5.911 10.406 1.00 0.00 H new ATOM 0 HE2 HIS A 38 0.592 -5.305 7.932 1.00 0.00 H new ATOM 530 N ARG A 39 5.438 -10.996 6.882 1.00 0.00 N ATOM 531 CA ARG A 39 6.755 -11.610 6.764 1.00 0.00 C ATOM 532 C ARG A 39 7.319 -11.419 5.359 1.00 0.00 C ATOM 533 O ARG A 39 8.526 -11.241 5.182 1.00 0.00 O ATOM 534 CB ARG A 39 6.677 -13.101 7.097 1.00 0.00 C ATOM 535 CG ARG A 39 6.051 -13.391 8.451 1.00 0.00 C ATOM 536 CD ARG A 39 6.594 -14.678 9.051 1.00 0.00 C ATOM 537 NE ARG A 39 5.883 -15.855 8.560 1.00 0.00 N ATOM 538 CZ ARG A 39 4.645 -16.170 8.923 1.00 0.00 C ATOM 539 NH1 ARG A 39 3.984 -15.399 9.777 1.00 0.00 N ATOM 540 NH2 ARG A 39 4.064 -17.257 8.432 1.00 0.00 N ATOM 0 H ARG A 39 4.678 -11.656 7.044 1.00 0.00 H new ATOM 0 HA ARG A 39 7.422 -11.121 7.474 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.100 -13.608 6.323 1.00 0.00 H new ATOM 0 HB3 ARG A 39 7.682 -13.523 7.073 1.00 0.00 H new ATOM 0 HG2 ARG A 39 6.247 -12.561 9.129 1.00 0.00 H new ATOM 0 HG3 ARG A 39 4.969 -13.466 8.344 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.654 -14.770 8.813 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.514 -14.633 10.137 1.00 0.00 H new ATOM 0 HE ARG A 39 6.363 -16.469 7.902 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.427 -14.562 10.156 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.033 -15.643 10.054 1.00 0.00 H new ATOM 0 HH21 ARG A 39 4.568 -17.852 7.775 1.00 0.00 H new ATOM 0 HH22 ARG A 39 3.113 -17.498 8.712 1.00 0.00 H new ATOM 554 N PHE A 40 6.441 -11.460 4.363 1.00 0.00 N ATOM 555 CA PHE A 40 6.852 -11.294 2.974 1.00 0.00 C ATOM 556 C PHE A 40 6.919 -9.817 2.599 1.00 0.00 C ATOM 557 O PHE A 40 7.849 -9.379 1.923 1.00 0.00 O ATOM 558 CB PHE A 40 5.883 -12.024 2.042 1.00 0.00 C ATOM 559 CG PHE A 40 6.008 -13.520 2.099 1.00 0.00 C ATOM 560 CD1 PHE A 40 5.477 -14.233 3.163 1.00 0.00 C ATOM 561 CD2 PHE A 40 6.658 -14.213 1.092 1.00 0.00 C ATOM 562 CE1 PHE A 40 5.590 -15.610 3.219 1.00 0.00 C ATOM 563 CE2 PHE A 40 6.774 -15.590 1.141 1.00 0.00 C ATOM 564 CZ PHE A 40 6.241 -16.288 2.208 1.00 0.00 C ATOM 0 H PHE A 40 5.440 -11.607 4.492 1.00 0.00 H new ATOM 0 HA PHE A 40 7.847 -11.725 2.863 1.00 0.00 H new ATOM 0 HB2 PHE A 40 4.862 -11.743 2.300 1.00 0.00 H new ATOM 0 HB3 PHE A 40 6.056 -11.692 1.018 1.00 0.00 H new ATOM 0 HD1 PHE A 40 4.969 -13.707 3.958 1.00 0.00 H new ATOM 0 HD2 PHE A 40 7.080 -13.671 0.258 1.00 0.00 H new ATOM 0 HE1 PHE A 40 5.170 -16.154 4.052 1.00 0.00 H new ATOM 0 HE2 PHE A 40 7.280 -16.119 0.347 1.00 0.00 H new ATOM 0 HZ PHE A 40 6.334 -17.363 2.251 1.00 0.00 H new ATOM 574 N ILE A 41 5.926 -9.055 3.044 1.00 0.00 N ATOM 575 CA ILE A 41 5.871 -7.626 2.756 1.00 0.00 C ATOM 576 C ILE A 41 7.057 -6.895 3.378 1.00 0.00 C ATOM 577 O ILE A 41 7.546 -5.907 2.829 1.00 0.00 O ATOM 578 CB ILE A 41 4.565 -6.996 3.274 1.00 0.00 C ATOM 579 CG1 ILE A 41 4.216 -5.749 2.459 1.00 0.00 C ATOM 580 CG2 ILE A 41 4.692 -6.653 4.751 1.00 0.00 C ATOM 581 CD1 ILE A 41 2.775 -5.316 2.606 1.00 0.00 C ATOM 0 H ILE A 41 5.148 -9.402 3.605 1.00 0.00 H new ATOM 0 HA ILE A 41 5.909 -7.521 1.672 1.00 0.00 H new ATOM 0 HB ILE A 41 3.758 -7.720 3.158 1.00 0.00 H new ATOM 0 HG12 ILE A 41 4.866 -4.930 2.766 1.00 0.00 H new ATOM 0 HG13 ILE A 41 4.423 -5.943 1.407 1.00 0.00 H new ATOM 0 HG21 ILE A 41 3.761 -6.209 5.103 1.00 0.00 H new ATOM 0 HG22 ILE A 41 4.898 -7.560 5.319 1.00 0.00 H new ATOM 0 HG23 ILE A 41 5.508 -5.944 4.891 1.00 0.00 H new ATOM 0 HD11 ILE A 41 2.599 -4.427 2.001 1.00 0.00 H new ATOM 0 HD12 ILE A 41 2.118 -6.119 2.271 1.00 0.00 H new ATOM 0 HD13 ILE A 41 2.568 -5.090 3.652 1.00 0.00 H new ATOM 593 N ILE A 42 7.512 -7.387 4.525 1.00 0.00 N ATOM 594 CA ILE A 42 8.642 -6.781 5.219 1.00 0.00 C ATOM 595 C ILE A 42 9.967 -7.267 4.641 1.00 0.00 C ATOM 596 O ILE A 42 10.848 -6.468 4.327 1.00 0.00 O ATOM 597 CB ILE A 42 8.608 -7.093 6.727 1.00 0.00 C ATOM 598 CG1 ILE A 42 7.375 -6.459 7.374 1.00 0.00 C ATOM 599 CG2 ILE A 42 9.880 -6.599 7.399 1.00 0.00 C ATOM 600 CD1 ILE A 42 7.113 -6.947 8.781 1.00 0.00 C ATOM 0 H ILE A 42 7.116 -8.202 4.993 1.00 0.00 H new ATOM 0 HA ILE A 42 8.560 -5.704 5.076 1.00 0.00 H new ATOM 0 HB ILE A 42 8.548 -8.173 6.858 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.500 -5.376 7.391 1.00 0.00 H new ATOM 0 HG13 ILE A 42 6.502 -6.670 6.757 1.00 0.00 H new ATOM 0 HG21 ILE A 42 9.841 -6.827 8.464 1.00 0.00 H new ATOM 0 HG22 ILE A 42 10.743 -7.094 6.953 1.00 0.00 H new ATOM 0 HG23 ILE A 42 9.969 -5.521 7.262 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.224 -6.456 9.177 1.00 0.00 H new ATOM 0 HD12 ILE A 42 6.956 -8.026 8.769 1.00 0.00 H new ATOM 0 HD13 ILE A 42 7.969 -6.712 9.413 1.00 0.00 H new ATOM 612 N GLY A 43 10.100 -8.582 4.502 1.00 0.00 N ATOM 613 CA GLY A 43 11.320 -9.151 3.960 1.00 0.00 C ATOM 614 C GLY A 43 12.142 -9.870 5.011 1.00 0.00 C ATOM 615 O GLY A 43 12.359 -9.348 6.104 1.00 0.00 O ATOM 0 H GLY A 43 9.385 -9.264 4.755 1.00 0.00 H new ATOM 0 HA2 GLY A 43 11.068 -9.848 3.161 1.00 0.00 H new ATOM 0 HA3 GLY A 43 11.920 -8.358 3.514 1.00 0.00 H new ATOM 687 N ASN A 48 12.474 -5.400 1.159 1.00 0.00 N ATOM 688 CA ASN A 48 11.348 -4.785 0.463 1.00 0.00 C ATOM 689 C ASN A 48 11.023 -3.417 1.058 1.00 0.00 C ATOM 690 O ASN A 48 10.733 -2.465 0.332 1.00 0.00 O ATOM 691 CB ASN A 48 10.118 -5.691 0.537 1.00 0.00 C ATOM 692 CG ASN A 48 10.324 -7.005 -0.194 1.00 0.00 C ATOM 693 OD1 ASN A 48 9.940 -7.148 -1.354 1.00 0.00 O ATOM 694 ND2 ASN A 48 10.930 -7.970 0.486 1.00 0.00 N ATOM 0 HA ASN A 48 11.628 -4.651 -0.582 1.00 0.00 H new ATOM 0 HB2 ASN A 48 9.881 -5.893 1.582 1.00 0.00 H new ATOM 0 HB3 ASN A 48 9.261 -5.171 0.110 1.00 0.00 H new ATOM 0 HD21 ASN A 48 11.095 -8.876 0.048 1.00 0.00 H new ATOM 0 HD22 ASN A 48 11.231 -7.805 1.447 1.00 0.00 H new ATOM 701 N LEU A 49 11.074 -3.327 2.382 1.00 0.00 N ATOM 702 CA LEU A 49 10.787 -2.076 3.075 1.00 0.00 C ATOM 703 C LEU A 49 11.950 -1.099 2.942 1.00 0.00 C ATOM 704 O LEU A 49 11.765 0.048 2.536 1.00 0.00 O ATOM 705 CB LEU A 49 10.498 -2.345 4.553 1.00 0.00 C ATOM 706 CG LEU A 49 9.067 -2.761 4.893 1.00 0.00 C ATOM 707 CD1 LEU A 49 8.948 -3.109 6.369 1.00 0.00 C ATOM 708 CD2 LEU A 49 8.088 -1.657 4.522 1.00 0.00 C ATOM 0 H LEU A 49 11.311 -4.105 2.997 1.00 0.00 H new ATOM 0 HA LEU A 49 9.907 -1.628 2.614 1.00 0.00 H new ATOM 0 HB2 LEU A 49 11.174 -3.127 4.898 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.737 -1.445 5.119 1.00 0.00 H new ATOM 0 HG LEU A 49 8.819 -3.649 4.311 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.922 -3.403 6.592 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.621 -3.934 6.604 1.00 0.00 H new ATOM 0 HD13 LEU A 49 9.216 -2.240 6.970 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.074 -1.971 4.771 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.334 -0.751 5.076 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.153 -1.457 3.452 1.00 0.00 H new ATOM 720 N ALA A 50 13.147 -1.562 3.283 1.00 0.00 N ATOM 721 CA ALA A 50 14.341 -0.730 3.197 1.00 0.00 C ATOM 722 C ALA A 50 14.381 0.037 1.880 1.00 0.00 C ATOM 723 O ALA A 50 14.742 1.214 1.845 1.00 0.00 O ATOM 724 CB ALA A 50 15.592 -1.584 3.351 1.00 0.00 C ATOM 0 H ALA A 50 13.316 -2.509 3.622 1.00 0.00 H new ATOM 0 HA ALA A 50 14.308 -0.004 4.010 1.00 0.00 H new ATOM 0 HB1 ALA A 50 16.476 -0.950 3.285 1.00 0.00 H new ATOM 0 HB2 ALA A 50 15.575 -2.083 4.320 1.00 0.00 H new ATOM 0 HB3 ALA A 50 15.622 -2.332 2.559 1.00 0.00 H new ATOM 730 N LYS A 51 14.011 -0.637 0.796 1.00 0.00 N ATOM 731 CA LYS A 51 14.004 -0.019 -0.525 1.00 0.00 C ATOM 732 C LYS A 51 13.098 1.209 -0.546 1.00 0.00 C ATOM 733 O LYS A 51 13.549 2.319 -0.830 1.00 0.00 O ATOM 734 CB LYS A 51 13.540 -1.026 -1.580 1.00 0.00 C ATOM 735 CG LYS A 51 14.154 -0.798 -2.950 1.00 0.00 C ATOM 736 CD LYS A 51 15.644 -1.094 -2.950 1.00 0.00 C ATOM 737 CE LYS A 51 16.240 -0.953 -4.342 1.00 0.00 C ATOM 738 NZ LYS A 51 17.524 -1.697 -4.474 1.00 0.00 N ATOM 0 H LYS A 51 13.712 -1.612 0.806 1.00 0.00 H new ATOM 0 HA LYS A 51 15.021 0.297 -0.756 1.00 0.00 H new ATOM 0 HB2 LYS A 51 13.788 -2.033 -1.243 1.00 0.00 H new ATOM 0 HB3 LYS A 51 12.454 -0.976 -1.665 1.00 0.00 H new ATOM 0 HG2 LYS A 51 13.656 -1.433 -3.683 1.00 0.00 H new ATOM 0 HG3 LYS A 51 13.987 0.234 -3.257 1.00 0.00 H new ATOM 0 HD2 LYS A 51 16.151 -0.414 -2.265 1.00 0.00 H new ATOM 0 HD3 LYS A 51 15.815 -2.105 -2.580 1.00 0.00 H new ATOM 0 HE2 LYS A 51 15.529 -1.322 -5.081 1.00 0.00 H new ATOM 0 HE3 LYS A 51 16.407 0.102 -4.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 17.898 -1.576 -5.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 18.211 -1.328 -3.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 17.360 -2.708 -4.291 1.00 0.00 H new ATOM 752 N ILE A 52 11.821 1.001 -0.245 1.00 0.00 N ATOM 753 CA ILE A 52 10.854 2.091 -0.227 1.00 0.00 C ATOM 754 C ILE A 52 11.368 3.269 0.593 1.00 0.00 C ATOM 755 O ILE A 52 11.511 4.381 0.083 1.00 0.00 O ATOM 756 CB ILE A 52 9.500 1.633 0.346 1.00 0.00 C ATOM 757 CG1 ILE A 52 8.957 0.449 -0.456 1.00 0.00 C ATOM 758 CG2 ILE A 52 8.505 2.785 0.338 1.00 0.00 C ATOM 759 CD1 ILE A 52 7.788 -0.245 0.209 1.00 0.00 C ATOM 0 H ILE A 52 11.432 0.088 -0.010 1.00 0.00 H new ATOM 0 HA ILE A 52 10.714 2.405 -1.261 1.00 0.00 H new ATOM 0 HB ILE A 52 9.648 1.313 1.377 1.00 0.00 H new ATOM 0 HG12 ILE A 52 8.649 0.798 -1.441 1.00 0.00 H new ATOM 0 HG13 ILE A 52 9.758 -0.273 -0.610 1.00 0.00 H new ATOM 0 HG21 ILE A 52 7.553 2.446 0.746 1.00 0.00 H new ATOM 0 HG22 ILE A 52 8.890 3.603 0.947 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.359 3.132 -0.685 1.00 0.00 H new ATOM 0 HD11 ILE A 52 7.454 -1.074 -0.415 1.00 0.00 H new ATOM 0 HD12 ILE A 52 8.097 -0.625 1.183 1.00 0.00 H new ATOM 0 HD13 ILE A 52 6.970 0.464 0.339 1.00 0.00 H new ATOM 771 N THR A 53 11.646 3.018 1.869 1.00 0.00 N ATOM 772 CA THR A 53 12.145 4.057 2.761 1.00 0.00 C ATOM 773 C THR A 53 13.336 4.783 2.147 1.00 0.00 C ATOM 774 O THR A 53 13.457 6.003 2.262 1.00 0.00 O ATOM 775 CB THR A 53 12.561 3.474 4.125 1.00 0.00 C ATOM 776 OG1 THR A 53 13.116 4.505 4.950 1.00 0.00 O ATOM 777 CG2 THR A 53 13.578 2.357 3.948 1.00 0.00 C ATOM 0 H THR A 53 11.534 2.104 2.307 1.00 0.00 H new ATOM 0 HA THR A 53 11.329 4.764 2.910 1.00 0.00 H new ATOM 0 HB THR A 53 11.673 3.063 4.606 1.00 0.00 H new ATOM 0 HG1 THR A 53 13.376 4.127 5.816 1.00 0.00 H new ATOM 0 HG21 THR A 53 13.857 1.961 4.924 1.00 0.00 H new ATOM 0 HG22 THR A 53 13.143 1.561 3.344 1.00 0.00 H new ATOM 0 HG23 THR A 53 14.464 2.748 3.448 1.00 0.00 H new ATOM 785 N GLN A 54 14.213 4.026 1.494 1.00 0.00 N ATOM 786 CA GLN A 54 15.394 4.600 0.862 1.00 0.00 C ATOM 787 C GLN A 54 15.002 5.601 -0.220 1.00 0.00 C ATOM 788 O GLN A 54 15.524 6.714 -0.267 1.00 0.00 O ATOM 789 CB GLN A 54 16.264 3.495 0.260 1.00 0.00 C ATOM 790 CG GLN A 54 17.664 3.956 -0.110 1.00 0.00 C ATOM 791 CD GLN A 54 18.599 3.998 1.082 1.00 0.00 C ATOM 792 OE1 GLN A 54 18.657 4.993 1.805 1.00 0.00 O ATOM 793 NE2 GLN A 54 19.338 2.915 1.293 1.00 0.00 N ATOM 0 H GLN A 54 14.127 3.015 1.389 1.00 0.00 H new ATOM 0 HA GLN A 54 15.964 5.126 1.627 1.00 0.00 H new ATOM 0 HB2 GLN A 54 16.338 2.673 0.973 1.00 0.00 H new ATOM 0 HB3 GLN A 54 15.773 3.102 -0.630 1.00 0.00 H new ATOM 0 HG2 GLN A 54 18.075 3.287 -0.866 1.00 0.00 H new ATOM 0 HG3 GLN A 54 17.609 4.948 -0.559 1.00 0.00 H new ATOM 0 HE21 GLN A 54 19.257 2.113 0.668 1.00 0.00 H new ATOM 0 HE22 GLN A 54 19.986 2.885 2.080 1.00 0.00 H new ATOM 802 N GLN A 55 14.079 5.196 -1.086 1.00 0.00 N ATOM 803 CA GLN A 55 13.618 6.059 -2.167 1.00 0.00 C ATOM 804 C GLN A 55 12.791 7.219 -1.624 1.00 0.00 C ATOM 805 O GLN A 55 12.764 8.302 -2.209 1.00 0.00 O ATOM 806 CB GLN A 55 12.790 5.254 -3.172 1.00 0.00 C ATOM 807 CG GLN A 55 12.478 6.014 -4.450 1.00 0.00 C ATOM 808 CD GLN A 55 13.535 5.819 -5.519 1.00 0.00 C ATOM 809 OE1 GLN A 55 14.305 6.730 -5.821 1.00 0.00 O ATOM 810 NE2 GLN A 55 13.578 4.624 -6.099 1.00 0.00 N ATOM 0 H GLN A 55 13.636 4.277 -1.060 1.00 0.00 H new ATOM 0 HA GLN A 55 14.494 6.467 -2.671 1.00 0.00 H new ATOM 0 HB2 GLN A 55 13.328 4.341 -3.425 1.00 0.00 H new ATOM 0 HB3 GLN A 55 11.854 4.953 -2.701 1.00 0.00 H new ATOM 0 HG2 GLN A 55 11.512 5.687 -4.836 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.388 7.076 -4.223 1.00 0.00 H new ATOM 0 HE21 GLN A 55 12.920 3.897 -5.818 1.00 0.00 H new ATOM 0 HE22 GLN A 55 14.269 4.434 -6.825 1.00 0.00 H new ATOM 819 N MET A 56 12.117 6.985 -0.503 1.00 0.00 N ATOM 820 CA MET A 56 11.290 8.012 0.119 1.00 0.00 C ATOM 821 C MET A 56 11.545 8.079 1.622 1.00 0.00 C ATOM 822 O MET A 56 10.803 7.516 2.427 1.00 0.00 O ATOM 823 CB MET A 56 9.809 7.736 -0.147 1.00 0.00 C ATOM 824 CG MET A 56 9.405 7.937 -1.598 1.00 0.00 C ATOM 825 SD MET A 56 7.857 7.108 -2.009 1.00 0.00 S ATOM 826 CE MET A 56 8.356 5.391 -1.904 1.00 0.00 C ATOM 0 H MET A 56 12.127 6.094 -0.007 1.00 0.00 H new ATOM 0 HA MET A 56 11.557 8.973 -0.320 1.00 0.00 H new ATOM 0 HB2 MET A 56 9.580 6.712 0.147 1.00 0.00 H new ATOM 0 HB3 MET A 56 9.207 8.390 0.483 1.00 0.00 H new ATOM 0 HG2 MET A 56 9.306 9.004 -1.799 1.00 0.00 H new ATOM 0 HG3 MET A 56 10.197 7.562 -2.247 1.00 0.00 H new ATOM 0 HE1 MET A 56 8.187 4.904 -2.864 1.00 0.00 H new ATOM 0 HE2 MET A 56 9.414 5.335 -1.650 1.00 0.00 H new ATOM 0 HE3 MET A 56 7.771 4.888 -1.134 1.00 0.00 H new ATOM 836 N PRO A 57 12.618 8.782 2.011 1.00 0.00 N ATOM 837 CA PRO A 57 12.995 8.939 3.418 1.00 0.00 C ATOM 838 C PRO A 57 12.017 9.822 4.186 1.00 0.00 C ATOM 839 O PRO A 57 11.743 9.587 5.362 1.00 0.00 O ATOM 840 CB PRO A 57 14.372 9.605 3.345 1.00 0.00 C ATOM 841 CG PRO A 57 14.379 10.317 2.037 1.00 0.00 C ATOM 842 CD PRO A 57 13.547 9.481 1.105 1.00 0.00 C ATOM 0 HA PRO A 57 12.994 7.986 3.948 1.00 0.00 H new ATOM 0 HB2 PRO A 57 14.521 10.297 4.173 1.00 0.00 H new ATOM 0 HB3 PRO A 57 15.172 8.867 3.398 1.00 0.00 H new ATOM 0 HG2 PRO A 57 13.964 11.320 2.137 1.00 0.00 H new ATOM 0 HG3 PRO A 57 15.395 10.428 1.659 1.00 0.00 H new ATOM 0 HD2 PRO A 57 13.014 10.097 0.380 1.00 0.00 H new ATOM 0 HD3 PRO A 57 14.160 8.780 0.539 1.00 0.00 H new ATOM 850 N LYS A 58 11.492 10.840 3.511 1.00 0.00 N ATOM 851 CA LYS A 58 10.542 11.758 4.129 1.00 0.00 C ATOM 852 C LYS A 58 9.317 11.009 4.642 1.00 0.00 C ATOM 853 O LYS A 58 8.771 11.339 5.696 1.00 0.00 O ATOM 854 CB LYS A 58 10.114 12.831 3.126 1.00 0.00 C ATOM 855 CG LYS A 58 11.065 14.013 3.056 1.00 0.00 C ATOM 856 CD LYS A 58 10.694 15.089 4.063 1.00 0.00 C ATOM 857 CE LYS A 58 11.657 16.264 4.003 1.00 0.00 C ATOM 858 NZ LYS A 58 11.112 17.464 4.695 1.00 0.00 N ATOM 0 H LYS A 58 11.708 11.050 2.537 1.00 0.00 H new ATOM 0 HA LYS A 58 11.034 12.236 4.976 1.00 0.00 H new ATOM 0 HB2 LYS A 58 10.035 12.380 2.137 1.00 0.00 H new ATOM 0 HB3 LYS A 58 9.120 13.190 3.393 1.00 0.00 H new ATOM 0 HG2 LYS A 58 12.083 13.673 3.244 1.00 0.00 H new ATOM 0 HG3 LYS A 58 11.050 14.434 2.051 1.00 0.00 H new ATOM 0 HD2 LYS A 58 9.680 15.438 3.867 1.00 0.00 H new ATOM 0 HD3 LYS A 58 10.697 14.666 5.067 1.00 0.00 H new ATOM 0 HE2 LYS A 58 12.605 15.980 4.460 1.00 0.00 H new ATOM 0 HE3 LYS A 58 11.866 16.509 2.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 11.798 18.243 4.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 10.220 17.750 4.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 10.936 17.238 5.695 1.00 0.00 H new ATOM 872 N VAL A 59 8.888 9.998 3.892 1.00 0.00 N ATOM 873 CA VAL A 59 7.729 9.201 4.273 1.00 0.00 C ATOM 874 C VAL A 59 8.101 8.152 5.315 1.00 0.00 C ATOM 875 O VAL A 59 9.181 7.561 5.259 1.00 0.00 O ATOM 876 CB VAL A 59 7.106 8.497 3.052 1.00 0.00 C ATOM 877 CG1 VAL A 59 5.900 7.669 3.470 1.00 0.00 C ATOM 878 CG2 VAL A 59 6.722 9.515 1.989 1.00 0.00 C ATOM 0 H VAL A 59 9.327 9.712 3.017 1.00 0.00 H new ATOM 0 HA VAL A 59 6.999 9.889 4.699 1.00 0.00 H new ATOM 0 HB VAL A 59 7.849 7.823 2.625 1.00 0.00 H new ATOM 0 HG11 VAL A 59 5.474 7.180 2.594 1.00 0.00 H new ATOM 0 HG12 VAL A 59 6.210 6.914 4.193 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.151 8.319 3.923 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.284 9.000 1.134 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.996 10.216 2.402 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.610 10.059 1.669 1.00 0.00 H new ATOM 888 N HIS A 60 7.201 7.924 6.266 1.00 0.00 N ATOM 889 CA HIS A 60 7.435 6.946 7.321 1.00 0.00 C ATOM 890 C HIS A 60 6.460 5.776 7.203 1.00 0.00 C ATOM 891 O HIS A 60 5.244 5.966 7.224 1.00 0.00 O ATOM 892 CB HIS A 60 7.296 7.603 8.695 1.00 0.00 C ATOM 893 CG HIS A 60 8.560 8.242 9.182 1.00 0.00 C ATOM 894 ND1 HIS A 60 9.741 7.549 9.345 1.00 0.00 N ATOM 895 CD2 HIS A 60 8.824 9.520 9.541 1.00 0.00 C ATOM 896 CE1 HIS A 60 10.675 8.373 9.784 1.00 0.00 C ATOM 897 NE2 HIS A 60 10.145 9.574 9.912 1.00 0.00 N ATOM 0 H HIS A 60 6.303 8.404 6.327 1.00 0.00 H new ATOM 0 HA HIS A 60 8.450 6.564 7.210 1.00 0.00 H new ATOM 0 HB2 HIS A 60 6.511 8.357 8.650 1.00 0.00 H new ATOM 0 HB3 HIS A 60 6.976 6.852 9.417 1.00 0.00 H new ATOM 0 HD2 HIS A 60 8.126 10.344 9.537 1.00 0.00 H new ATOM 0 HE1 HIS A 60 11.699 8.108 10.001 1.00 0.00 H new ATOM 0 HE2 HIS A 60 10.637 10.408 10.234 1.00 0.00 H new ATOM 905 N ILE A 61 7.004 4.571 7.078 1.00 0.00 N ATOM 906 CA ILE A 61 6.182 3.372 6.958 1.00 0.00 C ATOM 907 C ILE A 61 5.955 2.723 8.318 1.00 0.00 C ATOM 908 O ILE A 61 6.880 2.595 9.119 1.00 0.00 O ATOM 909 CB ILE A 61 6.826 2.342 6.011 1.00 0.00 C ATOM 910 CG1 ILE A 61 7.149 2.988 4.662 1.00 0.00 C ATOM 911 CG2 ILE A 61 5.905 1.146 5.825 1.00 0.00 C ATOM 912 CD1 ILE A 61 8.227 2.262 3.887 1.00 0.00 C ATOM 0 H ILE A 61 8.009 4.398 7.057 1.00 0.00 H new ATOM 0 HA ILE A 61 5.224 3.686 6.544 1.00 0.00 H new ATOM 0 HB ILE A 61 7.757 1.993 6.457 1.00 0.00 H new ATOM 0 HG12 ILE A 61 6.242 3.025 4.059 1.00 0.00 H new ATOM 0 HG13 ILE A 61 7.463 4.018 4.828 1.00 0.00 H new ATOM 0 HG21 ILE A 61 6.374 0.427 5.153 1.00 0.00 H new ATOM 0 HG22 ILE A 61 5.721 0.675 6.790 1.00 0.00 H new ATOM 0 HG23 ILE A 61 4.959 1.478 5.398 1.00 0.00 H new ATOM 0 HD11 ILE A 61 8.404 2.775 2.942 1.00 0.00 H new ATOM 0 HD12 ILE A 61 9.148 2.248 4.470 1.00 0.00 H new ATOM 0 HD13 ILE A 61 7.907 1.239 3.690 1.00 0.00 H new ATOM 924 N GLU A 62 4.716 2.313 8.571 1.00 0.00 N ATOM 925 CA GLU A 62 4.366 1.675 9.835 1.00 0.00 C ATOM 926 C GLU A 62 3.513 0.432 9.600 1.00 0.00 C ATOM 927 O GLU A 62 2.688 0.395 8.687 1.00 0.00 O ATOM 928 CB GLU A 62 3.617 2.658 10.738 1.00 0.00 C ATOM 929 CG GLU A 62 3.296 2.098 12.114 1.00 0.00 C ATOM 930 CD GLU A 62 4.541 1.807 12.929 1.00 0.00 C ATOM 931 OE1 GLU A 62 5.355 0.967 12.489 1.00 0.00 O ATOM 932 OE2 GLU A 62 4.701 2.417 14.007 1.00 0.00 O ATOM 0 H GLU A 62 3.938 2.411 7.918 1.00 0.00 H new ATOM 0 HA GLU A 62 5.290 1.372 10.327 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.216 3.561 10.853 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.688 2.952 10.249 1.00 0.00 H new ATOM 0 HG2 GLU A 62 2.670 2.808 12.654 1.00 0.00 H new ATOM 0 HG3 GLU A 62 2.716 1.182 12.003 1.00 0.00 H new ATOM 939 N PHE A 63 3.717 -0.585 10.431 1.00 0.00 N ATOM 940 CA PHE A 63 2.969 -1.831 10.314 1.00 0.00 C ATOM 941 C PHE A 63 2.268 -2.171 11.626 1.00 0.00 C ATOM 942 O PHE A 63 2.861 -2.079 12.701 1.00 0.00 O ATOM 943 CB PHE A 63 3.901 -2.974 9.908 1.00 0.00 C ATOM 944 CG PHE A 63 4.029 -3.146 8.421 1.00 0.00 C ATOM 945 CD1 PHE A 63 2.960 -3.605 7.669 1.00 0.00 C ATOM 946 CD2 PHE A 63 5.218 -2.846 7.777 1.00 0.00 C ATOM 947 CE1 PHE A 63 3.076 -3.764 6.301 1.00 0.00 C ATOM 948 CE2 PHE A 63 5.340 -3.004 6.408 1.00 0.00 C ATOM 949 CZ PHE A 63 4.267 -3.462 5.670 1.00 0.00 C ATOM 0 H PHE A 63 4.395 -0.570 11.193 1.00 0.00 H new ATOM 0 HA PHE A 63 2.211 -1.699 9.542 1.00 0.00 H new ATOM 0 HB2 PHE A 63 4.889 -2.794 10.331 1.00 0.00 H new ATOM 0 HB3 PHE A 63 3.533 -3.903 10.343 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.026 -3.841 8.157 1.00 0.00 H new ATOM 0 HD2 PHE A 63 6.059 -2.485 8.350 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.236 -4.124 5.726 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.273 -2.769 5.917 1.00 0.00 H new ATOM 0 HZ PHE A 63 4.359 -3.584 4.601 1.00 0.00 H new ATOM 959 N THR A 64 1.003 -2.564 11.530 1.00 0.00 N ATOM 960 CA THR A 64 0.220 -2.916 12.708 1.00 0.00 C ATOM 961 C THR A 64 -0.619 -4.164 12.458 1.00 0.00 C ATOM 962 O THR A 64 -1.485 -4.175 11.583 1.00 0.00 O ATOM 963 CB THR A 64 -0.709 -1.762 13.130 1.00 0.00 C ATOM 964 OG1 THR A 64 0.043 -0.551 13.266 1.00 0.00 O ATOM 965 CG2 THR A 64 -1.406 -2.082 14.444 1.00 0.00 C ATOM 0 H THR A 64 0.498 -2.647 10.648 1.00 0.00 H new ATOM 0 HA THR A 64 0.929 -3.114 13.512 1.00 0.00 H new ATOM 0 HB THR A 64 -1.466 -1.633 12.356 1.00 0.00 H new ATOM 0 HG1 THR A 64 -0.556 0.178 13.533 1.00 0.00 H new ATOM 0 HG21 THR A 64 -2.057 -1.253 14.722 1.00 0.00 H new ATOM 0 HG22 THR A 64 -2.001 -2.988 14.329 1.00 0.00 H new ATOM 0 HG23 THR A 64 -0.660 -2.235 15.224 1.00 0.00 H new ATOM 973 N GLU A 65 -0.357 -5.212 13.233 1.00 0.00 N ATOM 974 CA GLU A 65 -1.090 -6.465 13.093 1.00 0.00 C ATOM 975 C GLU A 65 -2.571 -6.268 13.408 1.00 0.00 C ATOM 976 O GLU A 65 -3.437 -6.589 12.595 1.00 0.00 O ATOM 977 CB GLU A 65 -0.499 -7.532 14.017 1.00 0.00 C ATOM 978 CG GLU A 65 0.755 -8.189 13.464 1.00 0.00 C ATOM 979 CD GLU A 65 1.487 -9.016 14.502 1.00 0.00 C ATOM 980 OE1 GLU A 65 2.290 -8.436 15.262 1.00 0.00 O ATOM 981 OE2 GLU A 65 1.257 -10.243 14.556 1.00 0.00 O ATOM 0 H GLU A 65 0.356 -5.218 13.963 1.00 0.00 H new ATOM 0 HA GLU A 65 -0.997 -6.797 12.059 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.267 -7.078 14.980 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.251 -8.300 14.199 1.00 0.00 H new ATOM 0 HG2 GLU A 65 0.485 -8.826 12.622 1.00 0.00 H new ATOM 0 HG3 GLU A 65 1.425 -7.419 13.080 1.00 0.00 H new ATOM 988 N GLY A 66 -2.851 -5.738 14.594 1.00 0.00 N ATOM 989 CA GLY A 66 -4.227 -5.508 14.996 1.00 0.00 C ATOM 990 C GLY A 66 -5.022 -4.762 13.943 1.00 0.00 C ATOM 991 O GLY A 66 -5.871 -5.344 13.269 1.00 0.00 O ATOM 0 H GLY A 66 -2.151 -5.464 15.283 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -4.708 -6.465 15.199 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -4.240 -4.941 15.927 1.00 0.00 H new ATOM 995 N GLU A 67 -4.747 -3.469 13.802 1.00 0.00 N ATOM 996 CA GLU A 67 -5.447 -2.643 12.825 1.00 0.00 C ATOM 997 C GLU A 67 -5.322 -3.235 11.424 1.00 0.00 C ATOM 998 O GLU A 67 -6.098 -2.904 10.527 1.00 0.00 O ATOM 999 CB GLU A 67 -4.892 -1.216 12.839 1.00 0.00 C ATOM 1000 CG GLU A 67 -5.160 -0.472 14.136 1.00 0.00 C ATOM 1001 CD GLU A 67 -6.551 0.129 14.186 1.00 0.00 C ATOM 1002 OE1 GLU A 67 -7.100 0.446 13.110 1.00 0.00 O ATOM 1003 OE2 GLU A 67 -7.091 0.282 15.303 1.00 0.00 O ATOM 0 H GLU A 67 -4.046 -2.972 14.351 1.00 0.00 H new ATOM 0 HA GLU A 67 -6.502 -2.617 13.098 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -3.816 -1.252 12.666 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -5.330 -0.657 12.012 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -5.033 -1.155 14.976 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -4.421 0.320 14.255 1.00 0.00 H new ATOM 1010 N ASP A 68 -4.340 -4.111 11.244 1.00 0.00 N ATOM 1011 CA ASP A 68 -4.114 -4.751 9.953 1.00 0.00 C ATOM 1012 C ASP A 68 -4.082 -3.717 8.832 1.00 0.00 C ATOM 1013 O ASP A 68 -4.769 -3.860 7.820 1.00 0.00 O ATOM 1014 CB ASP A 68 -5.202 -5.789 9.675 1.00 0.00 C ATOM 1015 CG ASP A 68 -4.947 -7.102 10.390 1.00 0.00 C ATOM 1016 OD1 ASP A 68 -4.110 -7.889 9.901 1.00 0.00 O ATOM 1017 OD2 ASP A 68 -5.583 -7.341 11.437 1.00 0.00 O ATOM 0 H ASP A 68 -3.688 -4.394 11.975 1.00 0.00 H new ATOM 0 HA ASP A 68 -3.147 -5.252 9.989 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -6.168 -5.391 9.986 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -5.262 -5.969 8.602 1.00 0.00 H new ATOM 1022 N LYS A 69 -3.281 -2.673 9.020 1.00 0.00 N ATOM 1023 CA LYS A 69 -3.160 -1.613 8.025 1.00 0.00 C ATOM 1024 C LYS A 69 -1.798 -0.933 8.119 1.00 0.00 C ATOM 1025 O LYS A 69 -1.099 -1.059 9.125 1.00 0.00 O ATOM 1026 CB LYS A 69 -4.272 -0.578 8.213 1.00 0.00 C ATOM 1027 CG LYS A 69 -4.045 0.351 9.393 1.00 0.00 C ATOM 1028 CD LYS A 69 -4.963 1.560 9.334 1.00 0.00 C ATOM 1029 CE LYS A 69 -5.103 2.220 10.698 1.00 0.00 C ATOM 1030 NZ LYS A 69 -3.998 3.183 10.964 1.00 0.00 N ATOM 0 H LYS A 69 -2.706 -2.538 9.852 1.00 0.00 H new ATOM 0 HA LYS A 69 -3.255 -2.064 7.037 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -4.360 0.017 7.304 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -5.221 -1.097 8.347 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -4.216 -0.192 10.323 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -3.006 0.682 9.403 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -4.570 2.282 8.618 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -5.945 1.255 8.973 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -6.059 2.740 10.753 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -5.112 1.454 11.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -3.935 3.366 11.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -3.099 2.781 10.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -4.187 4.075 10.464 1.00 0.00 H new ATOM 1044 N ILE A 70 -1.428 -0.213 7.066 1.00 0.00 N ATOM 1045 CA ILE A 70 -0.149 0.489 7.032 1.00 0.00 C ATOM 1046 C ILE A 70 -0.346 1.995 7.173 1.00 0.00 C ATOM 1047 O ILE A 70 -1.044 2.619 6.374 1.00 0.00 O ATOM 1048 CB ILE A 70 0.615 0.203 5.726 1.00 0.00 C ATOM 1049 CG1 ILE A 70 0.810 -1.305 5.544 1.00 0.00 C ATOM 1050 CG2 ILE A 70 1.956 0.919 5.730 1.00 0.00 C ATOM 1051 CD1 ILE A 70 1.289 -1.689 4.162 1.00 0.00 C ATOM 0 H ILE A 70 -1.994 -0.100 6.225 1.00 0.00 H new ATOM 0 HA ILE A 70 0.437 0.120 7.874 1.00 0.00 H new ATOM 0 HB ILE A 70 0.027 0.578 4.888 1.00 0.00 H new ATOM 0 HG12 ILE A 70 1.529 -1.662 6.281 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -0.133 -1.812 5.747 1.00 0.00 H new ATOM 0 HG21 ILE A 70 2.484 0.707 4.800 1.00 0.00 H new ATOM 0 HG22 ILE A 70 1.795 1.993 5.819 1.00 0.00 H new ATOM 0 HG23 ILE A 70 2.552 0.571 6.574 1.00 0.00 H new ATOM 0 HD11 ILE A 70 1.405 -2.771 4.105 1.00 0.00 H new ATOM 0 HD12 ILE A 70 0.560 -1.363 3.420 1.00 0.00 H new ATOM 0 HD13 ILE A 70 2.248 -1.210 3.963 1.00 0.00 H new ATOM 1063 N THR A 71 0.277 2.573 8.195 1.00 0.00 N ATOM 1064 CA THR A 71 0.173 4.006 8.441 1.00 0.00 C ATOM 1065 C THR A 71 1.343 4.758 7.819 1.00 0.00 C ATOM 1066 O THR A 71 2.506 4.466 8.104 1.00 0.00 O ATOM 1067 CB THR A 71 0.124 4.315 9.950 1.00 0.00 C ATOM 1068 OG1 THR A 71 -0.803 3.437 10.599 1.00 0.00 O ATOM 1069 CG2 THR A 71 -0.283 5.760 10.194 1.00 0.00 C ATOM 0 H THR A 71 0.859 2.071 8.866 1.00 0.00 H new ATOM 0 HA THR A 71 -0.756 4.339 7.978 1.00 0.00 H new ATOM 0 HB THR A 71 1.121 4.161 10.363 1.00 0.00 H new ATOM 0 HG1 THR A 71 -0.828 3.638 11.558 1.00 0.00 H new ATOM 0 HG21 THR A 71 -0.311 5.954 11.266 1.00 0.00 H new ATOM 0 HG22 THR A 71 0.440 6.426 9.723 1.00 0.00 H new ATOM 0 HG23 THR A 71 -1.271 5.937 9.768 1.00 0.00 H new ATOM 1077 N LEU A 72 1.031 5.728 6.967 1.00 0.00 N ATOM 1078 CA LEU A 72 2.057 6.523 6.303 1.00 0.00 C ATOM 1079 C LEU A 72 2.075 7.951 6.842 1.00 0.00 C ATOM 1080 O LEU A 72 1.034 8.500 7.201 1.00 0.00 O ATOM 1081 CB LEU A 72 1.821 6.541 4.792 1.00 0.00 C ATOM 1082 CG LEU A 72 2.134 5.242 4.049 1.00 0.00 C ATOM 1083 CD1 LEU A 72 3.488 4.695 4.475 1.00 0.00 C ATOM 1084 CD2 LEU A 72 1.041 4.211 4.292 1.00 0.00 C ATOM 0 H LEU A 72 0.075 5.983 6.720 1.00 0.00 H new ATOM 0 HA LEU A 72 3.024 6.064 6.508 1.00 0.00 H new ATOM 0 HB2 LEU A 72 0.777 6.798 4.610 1.00 0.00 H new ATOM 0 HB3 LEU A 72 2.425 7.338 4.359 1.00 0.00 H new ATOM 0 HG LEU A 72 2.172 5.458 2.981 1.00 0.00 H new ATOM 0 HD11 LEU A 72 3.693 3.770 3.935 1.00 0.00 H new ATOM 0 HD12 LEU A 72 4.264 5.427 4.249 1.00 0.00 H new ATOM 0 HD13 LEU A 72 3.479 4.495 5.547 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.281 3.293 3.755 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.971 4.000 5.359 1.00 0.00 H new ATOM 0 HD23 LEU A 72 0.087 4.601 3.936 1.00 0.00 H new ATOM 1096 N GLU A 73 3.263 8.544 6.894 1.00 0.00 N ATOM 1097 CA GLU A 73 3.415 9.907 7.388 1.00 0.00 C ATOM 1098 C GLU A 73 4.388 10.697 6.518 1.00 0.00 C ATOM 1099 O GLU A 73 5.513 10.262 6.274 1.00 0.00 O ATOM 1100 CB GLU A 73 3.902 9.897 8.838 1.00 0.00 C ATOM 1101 CG GLU A 73 2.849 9.438 9.832 1.00 0.00 C ATOM 1102 CD GLU A 73 3.351 9.453 11.263 1.00 0.00 C ATOM 1103 OE1 GLU A 73 4.342 8.749 11.551 1.00 0.00 O ATOM 1104 OE2 GLU A 73 2.753 10.166 12.095 1.00 0.00 O ATOM 0 H GLU A 73 4.134 8.102 6.600 1.00 0.00 H new ATOM 0 HA GLU A 73 2.440 10.392 7.344 1.00 0.00 H new ATOM 0 HB2 GLU A 73 4.771 9.244 8.916 1.00 0.00 H new ATOM 0 HB3 GLU A 73 4.232 10.900 9.108 1.00 0.00 H new ATOM 0 HG2 GLU A 73 1.973 10.082 9.751 1.00 0.00 H new ATOM 0 HG3 GLU A 73 2.527 8.429 9.574 1.00 0.00 H new ATOM 1111 N GLY A 74 3.945 11.861 6.051 1.00 0.00 N ATOM 1112 CA GLY A 74 4.789 12.692 5.213 1.00 0.00 C ATOM 1113 C GLY A 74 3.986 13.613 4.315 1.00 0.00 C ATOM 1114 O GLY A 74 2.773 13.759 4.466 1.00 0.00 O ATOM 0 H GLY A 74 3.018 12.242 6.238 1.00 0.00 H new ATOM 0 HA2 GLY A 74 5.448 13.288 5.844 1.00 0.00 H new ATOM 0 HA3 GLY A 74 5.426 12.055 4.599 1.00 0.00 H new ATOM 1118 N PRO A 75 4.669 14.253 3.355 1.00 0.00 N ATOM 1119 CA PRO A 75 4.032 15.176 2.411 1.00 0.00 C ATOM 1120 C PRO A 75 3.124 14.456 1.420 1.00 0.00 C ATOM 1121 O PRO A 75 3.520 13.465 0.804 1.00 0.00 O ATOM 1122 CB PRO A 75 5.218 15.815 1.683 1.00 0.00 C ATOM 1123 CG PRO A 75 6.314 14.812 1.794 1.00 0.00 C ATOM 1124 CD PRO A 75 6.117 14.126 3.117 1.00 0.00 C ATOM 0 HA PRO A 75 3.388 15.895 2.917 1.00 0.00 H new ATOM 0 HB2 PRO A 75 4.977 16.025 0.641 1.00 0.00 H new ATOM 0 HB3 PRO A 75 5.500 16.763 2.142 1.00 0.00 H new ATOM 0 HG2 PRO A 75 6.272 14.096 0.973 1.00 0.00 H new ATOM 0 HG3 PRO A 75 7.290 15.294 1.746 1.00 0.00 H new ATOM 0 HD2 PRO A 75 6.428 13.082 3.078 1.00 0.00 H new ATOM 0 HD3 PRO A 75 6.697 14.602 3.907 1.00 0.00 H new ATOM 1132 N THR A 76 1.903 14.960 1.269 1.00 0.00 N ATOM 1133 CA THR A 76 0.938 14.363 0.353 1.00 0.00 C ATOM 1134 C THR A 76 1.605 13.948 -0.954 1.00 0.00 C ATOM 1135 O THR A 76 1.170 13.003 -1.609 1.00 0.00 O ATOM 1136 CB THR A 76 -0.215 15.336 0.041 1.00 0.00 C ATOM 1137 OG1 THR A 76 -1.141 14.724 -0.864 1.00 0.00 O ATOM 1138 CG2 THR A 76 0.314 16.627 -0.564 1.00 0.00 C ATOM 0 H THR A 76 1.559 15.780 1.769 1.00 0.00 H new ATOM 0 HA THR A 76 0.535 13.480 0.849 1.00 0.00 H new ATOM 0 HB THR A 76 -0.723 15.573 0.976 1.00 0.00 H new ATOM 0 HG1 THR A 76 -1.872 15.348 -1.056 1.00 0.00 H new ATOM 0 HG21 THR A 76 -0.519 17.298 -0.776 1.00 0.00 H new ATOM 0 HG22 THR A 76 0.996 17.106 0.139 1.00 0.00 H new ATOM 0 HG23 THR A 76 0.845 16.404 -1.490 1.00 0.00 H new ATOM 1146 N GLU A 77 2.663 14.662 -1.326 1.00 0.00 N ATOM 1147 CA GLU A 77 3.390 14.365 -2.555 1.00 0.00 C ATOM 1148 C GLU A 77 4.057 12.995 -2.476 1.00 0.00 C ATOM 1149 O GLU A 77 3.815 12.126 -3.314 1.00 0.00 O ATOM 1150 CB GLU A 77 4.442 15.442 -2.824 1.00 0.00 C ATOM 1151 CG GLU A 77 5.291 15.170 -4.054 1.00 0.00 C ATOM 1152 CD GLU A 77 4.459 14.800 -5.267 1.00 0.00 C ATOM 1153 OE1 GLU A 77 3.360 15.370 -5.427 1.00 0.00 O ATOM 1154 OE2 GLU A 77 4.908 13.942 -6.056 1.00 0.00 O ATOM 0 H GLU A 77 3.035 15.449 -0.795 1.00 0.00 H new ATOM 0 HA GLU A 77 2.674 14.354 -3.376 1.00 0.00 H new ATOM 0 HB2 GLU A 77 3.943 16.404 -2.943 1.00 0.00 H new ATOM 0 HB3 GLU A 77 5.094 15.526 -1.954 1.00 0.00 H new ATOM 0 HG2 GLU A 77 5.887 16.054 -4.282 1.00 0.00 H new ATOM 0 HG3 GLU A 77 5.990 14.362 -3.837 1.00 0.00 H new ATOM 1161 N ASP A 78 4.897 12.810 -1.464 1.00 0.00 N ATOM 1162 CA ASP A 78 5.600 11.546 -1.274 1.00 0.00 C ATOM 1163 C ASP A 78 4.648 10.467 -0.765 1.00 0.00 C ATOM 1164 O ASP A 78 4.590 9.367 -1.313 1.00 0.00 O ATOM 1165 CB ASP A 78 6.760 11.725 -0.295 1.00 0.00 C ATOM 1166 CG ASP A 78 7.776 12.741 -0.780 1.00 0.00 C ATOM 1167 OD1 ASP A 78 7.397 13.916 -0.967 1.00 0.00 O ATOM 1168 OD2 ASP A 78 8.950 12.360 -0.973 1.00 0.00 O ATOM 0 H ASP A 78 5.108 13.519 -0.762 1.00 0.00 H new ATOM 0 HA ASP A 78 5.996 11.230 -2.239 1.00 0.00 H new ATOM 0 HB2 ASP A 78 6.369 12.040 0.673 1.00 0.00 H new ATOM 0 HB3 ASP A 78 7.254 10.766 -0.143 1.00 0.00 H new ATOM 1173 N VAL A 79 3.906 10.790 0.289 1.00 0.00 N ATOM 1174 CA VAL A 79 2.957 9.849 0.874 1.00 0.00 C ATOM 1175 C VAL A 79 2.116 9.176 -0.205 1.00 0.00 C ATOM 1176 O VAL A 79 1.854 7.974 -0.142 1.00 0.00 O ATOM 1177 CB VAL A 79 2.022 10.547 1.879 1.00 0.00 C ATOM 1178 CG1 VAL A 79 0.994 9.565 2.421 1.00 0.00 C ATOM 1179 CG2 VAL A 79 2.825 11.171 3.010 1.00 0.00 C ATOM 0 H VAL A 79 3.943 11.696 0.756 1.00 0.00 H new ATOM 0 HA VAL A 79 3.542 9.093 1.399 1.00 0.00 H new ATOM 0 HB VAL A 79 1.490 11.345 1.361 1.00 0.00 H new ATOM 0 HG11 VAL A 79 0.342 10.075 3.130 1.00 0.00 H new ATOM 0 HG12 VAL A 79 0.398 9.171 1.598 1.00 0.00 H new ATOM 0 HG13 VAL A 79 1.505 8.744 2.924 1.00 0.00 H new ATOM 0 HG21 VAL A 79 2.148 11.660 3.710 1.00 0.00 H new ATOM 0 HG22 VAL A 79 3.386 10.394 3.530 1.00 0.00 H new ATOM 0 HG23 VAL A 79 3.518 11.907 2.602 1.00 0.00 H new ATOM 1189 N SER A 80 1.696 9.958 -1.195 1.00 0.00 N ATOM 1190 CA SER A 80 0.881 9.438 -2.287 1.00 0.00 C ATOM 1191 C SER A 80 1.654 8.398 -3.093 1.00 0.00 C ATOM 1192 O SER A 80 1.091 7.397 -3.538 1.00 0.00 O ATOM 1193 CB SER A 80 0.430 10.578 -3.202 1.00 0.00 C ATOM 1194 OG SER A 80 -0.218 10.077 -4.358 1.00 0.00 O ATOM 0 H SER A 80 1.907 10.954 -1.263 1.00 0.00 H new ATOM 0 HA SER A 80 0.002 8.959 -1.856 1.00 0.00 H new ATOM 0 HB2 SER A 80 -0.246 11.238 -2.659 1.00 0.00 H new ATOM 0 HB3 SER A 80 1.293 11.176 -3.495 1.00 0.00 H new ATOM 0 HG SER A 80 -0.498 10.825 -4.926 1.00 0.00 H new ATOM 1200 N VAL A 81 2.947 8.643 -3.277 1.00 0.00 N ATOM 1201 CA VAL A 81 3.798 7.728 -4.029 1.00 0.00 C ATOM 1202 C VAL A 81 4.050 6.444 -3.247 1.00 0.00 C ATOM 1203 O VAL A 81 3.828 5.344 -3.752 1.00 0.00 O ATOM 1204 CB VAL A 81 5.151 8.379 -4.377 1.00 0.00 C ATOM 1205 CG1 VAL A 81 6.030 7.404 -5.146 1.00 0.00 C ATOM 1206 CG2 VAL A 81 4.937 9.658 -5.172 1.00 0.00 C ATOM 0 H VAL A 81 3.428 9.467 -2.916 1.00 0.00 H new ATOM 0 HA VAL A 81 3.270 7.489 -4.952 1.00 0.00 H new ATOM 0 HB VAL A 81 5.661 8.636 -3.449 1.00 0.00 H new ATOM 0 HG11 VAL A 81 6.981 7.881 -5.383 1.00 0.00 H new ATOM 0 HG12 VAL A 81 6.210 6.518 -4.537 1.00 0.00 H new ATOM 0 HG13 VAL A 81 5.529 7.114 -6.070 1.00 0.00 H new ATOM 0 HG21 VAL A 81 5.903 10.105 -5.409 1.00 0.00 H new ATOM 0 HG22 VAL A 81 4.407 9.428 -6.096 1.00 0.00 H new ATOM 0 HG23 VAL A 81 4.348 10.359 -4.581 1.00 0.00 H new ATOM 1216 N ALA A 82 4.517 6.592 -2.011 1.00 0.00 N ATOM 1217 CA ALA A 82 4.797 5.444 -1.158 1.00 0.00 C ATOM 1218 C ALA A 82 3.555 4.577 -0.979 1.00 0.00 C ATOM 1219 O ALA A 82 3.576 3.381 -1.268 1.00 0.00 O ATOM 1220 CB ALA A 82 5.321 5.906 0.194 1.00 0.00 C ATOM 0 H ALA A 82 4.709 7.496 -1.579 1.00 0.00 H new ATOM 0 HA ALA A 82 5.563 4.839 -1.644 1.00 0.00 H new ATOM 0 HB1 ALA A 82 5.526 5.038 0.821 1.00 0.00 H new ATOM 0 HB2 ALA A 82 6.239 6.476 0.053 1.00 0.00 H new ATOM 0 HB3 ALA A 82 4.574 6.535 0.678 1.00 0.00 H new ATOM 1226 N GLN A 83 2.477 5.188 -0.499 1.00 0.00 N ATOM 1227 CA GLN A 83 1.227 4.470 -0.280 1.00 0.00 C ATOM 1228 C GLN A 83 0.815 3.701 -1.531 1.00 0.00 C ATOM 1229 O GLN A 83 0.199 2.639 -1.442 1.00 0.00 O ATOM 1230 CB GLN A 83 0.118 5.444 0.122 1.00 0.00 C ATOM 1231 CG GLN A 83 -0.455 6.230 -1.047 1.00 0.00 C ATOM 1232 CD GLN A 83 -1.775 6.894 -0.712 1.00 0.00 C ATOM 1233 OE1 GLN A 83 -1.809 7.958 -0.092 1.00 0.00 O ATOM 1234 NE2 GLN A 83 -2.873 6.270 -1.121 1.00 0.00 N ATOM 0 H GLN A 83 2.444 6.178 -0.254 1.00 0.00 H new ATOM 0 HA GLN A 83 1.384 3.756 0.528 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -0.686 4.887 0.604 1.00 0.00 H new ATOM 0 HB3 GLN A 83 0.510 6.142 0.861 1.00 0.00 H new ATOM 0 HG2 GLN A 83 0.262 6.991 -1.355 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -0.594 5.561 -1.896 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -2.799 5.390 -1.632 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -3.790 6.670 -0.924 1.00 0.00 H new ATOM 1243 N GLU A 84 1.158 4.244 -2.694 1.00 0.00 N ATOM 1244 CA GLU A 84 0.823 3.608 -3.963 1.00 0.00 C ATOM 1245 C GLU A 84 1.730 2.410 -4.228 1.00 0.00 C ATOM 1246 O GLU A 84 1.274 1.362 -4.683 1.00 0.00 O ATOM 1247 CB GLU A 84 0.938 4.614 -5.109 1.00 0.00 C ATOM 1248 CG GLU A 84 0.043 4.292 -6.294 1.00 0.00 C ATOM 1249 CD GLU A 84 0.250 2.885 -6.817 1.00 0.00 C ATOM 1250 OE1 GLU A 84 1.323 2.621 -7.400 1.00 0.00 O ATOM 1251 OE2 GLU A 84 -0.659 2.047 -6.644 1.00 0.00 O ATOM 0 H GLU A 84 1.668 5.123 -2.784 1.00 0.00 H new ATOM 0 HA GLU A 84 -0.206 3.255 -3.902 1.00 0.00 H new ATOM 0 HB2 GLU A 84 0.689 5.607 -4.736 1.00 0.00 H new ATOM 0 HB3 GLU A 84 1.974 4.651 -5.446 1.00 0.00 H new ATOM 0 HG2 GLU A 84 -1.000 4.417 -6.001 1.00 0.00 H new ATOM 0 HG3 GLU A 84 0.237 5.005 -7.095 1.00 0.00 H new ATOM 1258 N GLN A 85 3.018 2.576 -3.942 1.00 0.00 N ATOM 1259 CA GLN A 85 3.990 1.509 -4.150 1.00 0.00 C ATOM 1260 C GLN A 85 3.606 0.261 -3.362 1.00 0.00 C ATOM 1261 O GLN A 85 3.742 -0.860 -3.852 1.00 0.00 O ATOM 1262 CB GLN A 85 5.387 1.977 -3.740 1.00 0.00 C ATOM 1263 CG GLN A 85 5.874 3.191 -4.515 1.00 0.00 C ATOM 1264 CD GLN A 85 6.622 2.814 -5.779 1.00 0.00 C ATOM 1265 OE1 GLN A 85 6.302 1.820 -6.431 1.00 0.00 O ATOM 1266 NE2 GLN A 85 7.627 3.607 -6.131 1.00 0.00 N ATOM 0 H GLN A 85 3.412 3.438 -3.566 1.00 0.00 H new ATOM 0 HA GLN A 85 3.996 1.258 -5.211 1.00 0.00 H new ATOM 0 HB2 GLN A 85 5.384 2.213 -2.676 1.00 0.00 H new ATOM 0 HB3 GLN A 85 6.092 1.158 -3.883 1.00 0.00 H new ATOM 0 HG2 GLN A 85 5.021 3.818 -4.775 1.00 0.00 H new ATOM 0 HG3 GLN A 85 6.525 3.788 -3.876 1.00 0.00 H new ATOM 0 HE21 GLN A 85 7.858 4.421 -5.561 1.00 0.00 H new ATOM 0 HE22 GLN A 85 8.168 3.402 -6.971 1.00 0.00 H new ATOM 1275 N ILE A 86 3.126 0.464 -2.139 1.00 0.00 N ATOM 1276 CA ILE A 86 2.723 -0.645 -1.285 1.00 0.00 C ATOM 1277 C ILE A 86 1.454 -1.309 -1.807 1.00 0.00 C ATOM 1278 O ILE A 86 1.332 -2.533 -1.795 1.00 0.00 O ATOM 1279 CB ILE A 86 2.486 -0.182 0.166 1.00 0.00 C ATOM 1280 CG1 ILE A 86 3.760 0.444 0.738 1.00 0.00 C ATOM 1281 CG2 ILE A 86 2.029 -1.350 1.026 1.00 0.00 C ATOM 1282 CD1 ILE A 86 3.531 1.213 2.020 1.00 0.00 C ATOM 0 H ILE A 86 3.007 1.386 -1.719 1.00 0.00 H new ATOM 0 HA ILE A 86 3.540 -1.366 -1.300 1.00 0.00 H new ATOM 0 HB ILE A 86 1.700 0.574 0.168 1.00 0.00 H new ATOM 0 HG12 ILE A 86 4.491 -0.343 0.921 1.00 0.00 H new ATOM 0 HG13 ILE A 86 4.192 1.114 -0.006 1.00 0.00 H new ATOM 0 HG21 ILE A 86 1.866 -1.007 2.048 1.00 0.00 H new ATOM 0 HG22 ILE A 86 1.099 -1.755 0.626 1.00 0.00 H new ATOM 0 HG23 ILE A 86 2.794 -2.126 1.021 1.00 0.00 H new ATOM 0 HD11 ILE A 86 4.476 1.629 2.368 1.00 0.00 H new ATOM 0 HD12 ILE A 86 2.824 2.022 1.838 1.00 0.00 H new ATOM 0 HD13 ILE A 86 3.128 0.543 2.779 1.00 0.00 H new ATOM 1294 N GLU A 87 0.511 -0.492 -2.268 1.00 0.00 N ATOM 1295 CA GLU A 87 -0.749 -1.001 -2.796 1.00 0.00 C ATOM 1296 C GLU A 87 -0.504 -1.947 -3.968 1.00 0.00 C ATOM 1297 O GLU A 87 -1.259 -2.895 -4.182 1.00 0.00 O ATOM 1298 CB GLU A 87 -1.646 0.156 -3.240 1.00 0.00 C ATOM 1299 CG GLU A 87 -2.386 0.826 -2.094 1.00 0.00 C ATOM 1300 CD GLU A 87 -3.702 1.440 -2.530 1.00 0.00 C ATOM 1301 OE1 GLU A 87 -4.547 0.705 -3.082 1.00 0.00 O ATOM 1302 OE2 GLU A 87 -3.887 2.658 -2.318 1.00 0.00 O ATOM 0 H GLU A 87 0.596 0.524 -2.286 1.00 0.00 H new ATOM 0 HA GLU A 87 -1.249 -1.555 -2.002 1.00 0.00 H new ATOM 0 HB2 GLU A 87 -1.037 0.901 -3.753 1.00 0.00 H new ATOM 0 HB3 GLU A 87 -2.372 -0.215 -3.963 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -2.574 0.093 -1.309 1.00 0.00 H new ATOM 0 HG3 GLU A 87 -1.753 1.601 -1.661 1.00 0.00 H new ATOM 1309 N GLY A 88 0.556 -1.681 -4.725 1.00 0.00 N ATOM 1310 CA GLY A 88 0.882 -2.517 -5.866 1.00 0.00 C ATOM 1311 C GLY A 88 1.369 -3.893 -5.458 1.00 0.00 C ATOM 1312 O GLY A 88 0.860 -4.906 -5.937 1.00 0.00 O ATOM 0 H GLY A 88 1.195 -0.901 -4.569 1.00 0.00 H new ATOM 0 HA2 GLY A 88 0.001 -2.620 -6.500 1.00 0.00 H new ATOM 0 HA3 GLY A 88 1.650 -2.026 -6.464 1.00 0.00 H new ATOM 1316 N MET A 89 2.358 -3.929 -4.571 1.00 0.00 N ATOM 1317 CA MET A 89 2.915 -5.192 -4.098 1.00 0.00 C ATOM 1318 C MET A 89 1.843 -6.038 -3.420 1.00 0.00 C ATOM 1319 O MET A 89 1.765 -7.248 -3.633 1.00 0.00 O ATOM 1320 CB MET A 89 4.068 -4.934 -3.128 1.00 0.00 C ATOM 1321 CG MET A 89 3.706 -3.993 -1.990 1.00 0.00 C ATOM 1322 SD MET A 89 5.073 -3.730 -0.844 1.00 0.00 S ATOM 1323 CE MET A 89 6.056 -2.543 -1.757 1.00 0.00 C ATOM 0 H MET A 89 2.790 -3.099 -4.165 1.00 0.00 H new ATOM 0 HA MET A 89 3.293 -5.740 -4.961 1.00 0.00 H new ATOM 0 HB2 MET A 89 4.401 -5.884 -2.711 1.00 0.00 H new ATOM 0 HB3 MET A 89 4.910 -4.516 -3.680 1.00 0.00 H new ATOM 0 HG2 MET A 89 3.393 -3.034 -2.403 1.00 0.00 H new ATOM 0 HG3 MET A 89 2.854 -4.399 -1.445 1.00 0.00 H new ATOM 0 HE1 MET A 89 7.114 -2.736 -1.583 1.00 0.00 H new ATOM 0 HE2 MET A 89 5.841 -2.635 -2.822 1.00 0.00 H new ATOM 0 HE3 MET A 89 5.812 -1.535 -1.423 1.00 0.00 H new ATOM 1333 N VAL A 90 1.018 -5.394 -2.600 1.00 0.00 N ATOM 1334 CA VAL A 90 -0.050 -6.088 -1.891 1.00 0.00 C ATOM 1335 C VAL A 90 -1.057 -6.689 -2.865 1.00 0.00 C ATOM 1336 O VAL A 90 -1.295 -7.897 -2.862 1.00 0.00 O ATOM 1337 CB VAL A 90 -0.789 -5.143 -0.924 1.00 0.00 C ATOM 1338 CG1 VAL A 90 -2.014 -5.828 -0.338 1.00 0.00 C ATOM 1339 CG2 VAL A 90 0.147 -4.670 0.178 1.00 0.00 C ATOM 0 H VAL A 90 1.069 -4.393 -2.411 1.00 0.00 H new ATOM 0 HA VAL A 90 0.419 -6.888 -1.318 1.00 0.00 H new ATOM 0 HB VAL A 90 -1.125 -4.270 -1.483 1.00 0.00 H new ATOM 0 HG11 VAL A 90 -2.522 -5.145 0.342 1.00 0.00 H new ATOM 0 HG12 VAL A 90 -2.693 -6.111 -1.143 1.00 0.00 H new ATOM 0 HG13 VAL A 90 -1.706 -6.720 0.207 1.00 0.00 H new ATOM 0 HG21 VAL A 90 -0.392 -4.004 0.852 1.00 0.00 H new ATOM 0 HG22 VAL A 90 0.515 -5.530 0.737 1.00 0.00 H new ATOM 0 HG23 VAL A 90 0.989 -4.137 -0.264 1.00 0.00 H new ATOM 1349 N LYS A 91 -1.646 -5.838 -3.698 1.00 0.00 N ATOM 1350 CA LYS A 91 -2.628 -6.284 -4.680 1.00 0.00 C ATOM 1351 C LYS A 91 -2.127 -7.515 -5.429 1.00 0.00 C ATOM 1352 O LYS A 91 -2.830 -8.521 -5.532 1.00 0.00 O ATOM 1353 CB LYS A 91 -2.934 -5.161 -5.672 1.00 0.00 C ATOM 1354 CG LYS A 91 -4.352 -5.198 -6.215 1.00 0.00 C ATOM 1355 CD LYS A 91 -5.300 -4.380 -5.353 1.00 0.00 C ATOM 1356 CE LYS A 91 -6.752 -4.744 -5.624 1.00 0.00 C ATOM 1357 NZ LYS A 91 -7.152 -5.993 -4.919 1.00 0.00 N ATOM 0 H LYS A 91 -1.461 -4.835 -3.713 1.00 0.00 H new ATOM 0 HA LYS A 91 -3.542 -6.550 -4.148 1.00 0.00 H new ATOM 0 HB2 LYS A 91 -2.766 -4.201 -5.184 1.00 0.00 H new ATOM 0 HB3 LYS A 91 -2.233 -5.222 -6.505 1.00 0.00 H new ATOM 0 HG2 LYS A 91 -4.362 -4.813 -7.235 1.00 0.00 H new ATOM 0 HG3 LYS A 91 -4.699 -6.230 -6.260 1.00 0.00 H new ATOM 0 HD2 LYS A 91 -5.072 -4.547 -4.300 1.00 0.00 H new ATOM 0 HD3 LYS A 91 -5.147 -3.319 -5.548 1.00 0.00 H new ATOM 0 HE2 LYS A 91 -7.397 -3.925 -5.306 1.00 0.00 H new ATOM 0 HE3 LYS A 91 -6.901 -4.869 -6.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 -8.148 -6.207 -5.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 -6.554 -6.780 -5.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 -7.034 -5.866 -3.894 1.00 0.00 H new ATOM 1371 N ASP A 92 -0.907 -7.430 -5.949 1.00 0.00 N ATOM 1372 CA ASP A 92 -0.311 -8.538 -6.686 1.00 0.00 C ATOM 1373 C ASP A 92 -0.133 -9.757 -5.786 1.00 0.00 C ATOM 1374 O ASP A 92 -0.408 -10.886 -6.191 1.00 0.00 O ATOM 1375 CB ASP A 92 1.039 -8.120 -7.273 1.00 0.00 C ATOM 1376 CG ASP A 92 1.561 -9.117 -8.291 1.00 0.00 C ATOM 1377 OD1 ASP A 92 1.009 -9.165 -9.409 1.00 0.00 O ATOM 1378 OD2 ASP A 92 2.520 -9.848 -7.966 1.00 0.00 O ATOM 0 H ASP A 92 -0.312 -6.605 -5.874 1.00 0.00 H new ATOM 0 HA ASP A 92 -0.985 -8.805 -7.499 1.00 0.00 H new ATOM 0 HB2 ASP A 92 0.940 -7.142 -7.744 1.00 0.00 H new ATOM 0 HB3 ASP A 92 1.765 -8.014 -6.467 1.00 0.00 H new ATOM 1383 N LEU A 93 0.330 -9.520 -4.564 1.00 0.00 N ATOM 1384 CA LEU A 93 0.547 -10.598 -3.606 1.00 0.00 C ATOM 1385 C LEU A 93 -0.744 -11.371 -3.356 1.00 0.00 C ATOM 1386 O LEU A 93 -0.736 -12.599 -3.269 1.00 0.00 O ATOM 1387 CB LEU A 93 1.082 -10.036 -2.288 1.00 0.00 C ATOM 1388 CG LEU A 93 2.561 -9.650 -2.273 1.00 0.00 C ATOM 1389 CD1 LEU A 93 2.844 -8.664 -1.150 1.00 0.00 C ATOM 1390 CD2 LEU A 93 3.434 -10.888 -2.131 1.00 0.00 C ATOM 0 H LEU A 93 0.562 -8.591 -4.213 1.00 0.00 H new ATOM 0 HA LEU A 93 1.283 -11.283 -4.027 1.00 0.00 H new ATOM 0 HB2 LEU A 93 0.495 -9.156 -2.027 1.00 0.00 H new ATOM 0 HB3 LEU A 93 0.912 -10.776 -1.506 1.00 0.00 H new ATOM 0 HG LEU A 93 2.801 -9.168 -3.221 1.00 0.00 H new ATOM 0 HD11 LEU A 93 3.902 -8.401 -1.155 1.00 0.00 H new ATOM 0 HD12 LEU A 93 2.246 -7.765 -1.296 1.00 0.00 H new ATOM 0 HD13 LEU A 93 2.588 -9.119 -0.193 1.00 0.00 H new ATOM 0 HD21 LEU A 93 4.484 -10.594 -2.122 1.00 0.00 H new ATOM 0 HD22 LEU A 93 3.192 -11.399 -1.199 1.00 0.00 H new ATOM 0 HD23 LEU A 93 3.252 -11.560 -2.970 1.00 0.00 H new ATOM 1402 N ILE A 94 -1.851 -10.645 -3.243 1.00 0.00 N ATOM 1403 CA ILE A 94 -3.149 -11.263 -3.006 1.00 0.00 C ATOM 1404 C ILE A 94 -3.718 -11.855 -4.292 1.00 0.00 C ATOM 1405 O ILE A 94 -4.373 -12.896 -4.270 1.00 0.00 O ATOM 1406 CB ILE A 94 -4.158 -10.252 -2.430 1.00 0.00 C ATOM 1407 CG1 ILE A 94 -3.672 -9.731 -1.076 1.00 0.00 C ATOM 1408 CG2 ILE A 94 -5.531 -10.891 -2.297 1.00 0.00 C ATOM 1409 CD1 ILE A 94 -4.446 -8.529 -0.578 1.00 0.00 C ATOM 0 H ILE A 94 -1.875 -9.628 -3.312 1.00 0.00 H new ATOM 0 HA ILE A 94 -2.991 -12.060 -2.279 1.00 0.00 H new ATOM 0 HB ILE A 94 -4.238 -9.408 -3.116 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -3.746 -10.531 -0.340 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -2.617 -9.467 -1.155 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -6.233 -10.164 -1.889 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -5.877 -11.218 -3.278 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -5.469 -11.750 -1.629 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -4.047 -8.214 0.386 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -4.351 -7.713 -1.294 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -5.497 -8.794 -0.467 1.00 0.00 H new ATOM 1421 N ASN A 95 -3.462 -11.185 -5.409 1.00 0.00 N ATOM 1422 CA ASN A 95 -3.948 -11.645 -6.705 1.00 0.00 C ATOM 1423 C ASN A 95 -3.289 -12.965 -7.096 1.00 0.00 C ATOM 1424 O ASN A 95 -3.950 -13.875 -7.596 1.00 0.00 O ATOM 1425 CB ASN A 95 -3.677 -10.590 -7.779 1.00 0.00 C ATOM 1426 CG ASN A 95 -4.725 -9.494 -7.792 1.00 0.00 C ATOM 1427 OD1 ASN A 95 -5.867 -9.708 -7.384 1.00 0.00 O ATOM 1428 ND2 ASN A 95 -4.341 -8.313 -8.261 1.00 0.00 N ATOM 0 H ASN A 95 -2.921 -10.321 -5.444 1.00 0.00 H new ATOM 0 HA ASN A 95 -5.023 -11.805 -6.625 1.00 0.00 H new ATOM 0 HB2 ASN A 95 -2.695 -10.148 -7.610 1.00 0.00 H new ATOM 0 HB3 ASN A 95 -3.646 -11.071 -8.757 1.00 0.00 H new ATOM 0 HD21 ASN A 95 -5.003 -7.538 -8.294 1.00 0.00 H new ATOM 0 HD22 ASN A 95 -3.384 -8.181 -8.589 1.00 0.00 H new