USER MOD reduce.3.24.130724 H: found=0, std=0, add=506, rem=0, adj=11 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 76 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 80 SER OG : rot 93:sc= 1.2 USER MOD Set 2.1: A 56 MET CE :methyl 163:sc= 0 (180deg=0) USER MOD Set 2.2: A 85 GLN : amide:sc= -0.124 K(o=-0.12,f=-1.7!) USER MOD Single : A 27 THR OG1 : rot 30:sc= -0.253 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 35 SER OG : rot -105:sc= 1.19 USER MOD Single : A 38 HIS : no HD1:sc= -2.69! C(o=-2.7!,f=-2.6!) USER MOD Single : A 48 ASN : amide:sc= -0.328 K(o=-0.33,f=-0.85!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot -74:sc= 0.604 USER MOD Single : A 54 GLN : amide:sc= -0.485 X(o=-0.48,f=-0.32) USER MOD Single : A 55 GLN : amide:sc=-0.00678 X(o=-0.0068,f=-0.27) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 HIS : no HD1:sc=-0.000617 X(o=-0.00062,f=-0.12) USER MOD Single : A 64 THR OG1 : rot 82:sc= 0.15 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 83 GLN : amide:sc= -0.101 K(o=-0.1,f=-0.95) USER MOD Single : A 89 MET CE :methyl -137:sc= -2.72! (180deg=-5.73!) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 ASN : amide:sc= -2.71! C(o=-2.7!,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 357 N THR A 27 1.096 15.145 5.848 1.00 0.00 N ATOM 358 CA THR A 27 -0.037 14.328 5.431 1.00 0.00 C ATOM 359 C THR A 27 0.117 12.889 5.910 1.00 0.00 C ATOM 360 O THR A 27 1.102 12.221 5.596 1.00 0.00 O ATOM 361 CB THR A 27 -0.198 14.332 3.899 1.00 0.00 C ATOM 362 OG1 THR A 27 -0.492 15.657 3.442 1.00 0.00 O ATOM 363 CG2 THR A 27 -1.307 13.384 3.469 1.00 0.00 C ATOM 0 HA THR A 27 -0.926 14.766 5.884 1.00 0.00 H new ATOM 0 HB THR A 27 0.739 13.994 3.456 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.074 16.310 4.042 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.402 13.404 2.383 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.067 12.372 3.794 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.248 13.696 3.921 1.00 0.00 H new ATOM 371 N VAL A 28 -0.864 12.416 6.672 1.00 0.00 N ATOM 372 CA VAL A 28 -0.839 11.054 7.193 1.00 0.00 C ATOM 373 C VAL A 28 -2.004 10.236 6.649 1.00 0.00 C ATOM 374 O VAL A 28 -3.161 10.479 6.990 1.00 0.00 O ATOM 375 CB VAL A 28 -0.892 11.042 8.733 1.00 0.00 C ATOM 376 CG1 VAL A 28 -0.760 9.621 9.260 1.00 0.00 C ATOM 377 CG2 VAL A 28 0.193 11.938 9.310 1.00 0.00 C ATOM 0 H VAL A 28 -1.686 12.956 6.942 1.00 0.00 H new ATOM 0 HA VAL A 28 0.099 10.606 6.865 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.859 11.433 9.050 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.799 9.632 10.349 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.577 9.012 8.873 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.191 9.200 8.936 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.141 11.918 10.399 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.170 11.580 8.987 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.046 12.959 8.959 1.00 0.00 H new ATOM 387 N SER A 29 -1.690 9.263 5.800 1.00 0.00 N ATOM 388 CA SER A 29 -2.711 8.408 5.204 1.00 0.00 C ATOM 389 C SER A 29 -2.431 6.938 5.502 1.00 0.00 C ATOM 390 O SER A 29 -1.286 6.546 5.728 1.00 0.00 O ATOM 391 CB SER A 29 -2.773 8.630 3.691 1.00 0.00 C ATOM 392 OG SER A 29 -2.994 9.996 3.386 1.00 0.00 O ATOM 0 H SER A 29 -0.737 9.047 5.509 1.00 0.00 H new ATOM 0 HA SER A 29 -3.673 8.673 5.643 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.841 8.298 3.233 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.572 8.025 3.264 1.00 0.00 H new ATOM 0 HG SER A 29 -3.028 10.113 2.414 1.00 0.00 H new ATOM 398 N SER A 30 -3.486 6.131 5.501 1.00 0.00 N ATOM 399 CA SER A 30 -3.357 4.704 5.775 1.00 0.00 C ATOM 400 C SER A 30 -3.693 3.879 4.536 1.00 0.00 C ATOM 401 O SER A 30 -4.451 4.318 3.671 1.00 0.00 O ATOM 402 CB SER A 30 -4.271 4.300 6.933 1.00 0.00 C ATOM 403 OG SER A 30 -5.579 4.813 6.753 1.00 0.00 O ATOM 0 H SER A 30 -4.440 6.440 5.314 1.00 0.00 H new ATOM 0 HA SER A 30 -2.322 4.506 6.052 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.310 3.213 7.007 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.858 4.669 7.872 1.00 0.00 H new ATOM 0 HG SER A 30 -6.144 4.539 7.505 1.00 0.00 H new ATOM 409 N VAL A 31 -3.122 2.681 4.458 1.00 0.00 N ATOM 410 CA VAL A 31 -3.361 1.793 3.326 1.00 0.00 C ATOM 411 C VAL A 31 -3.870 0.434 3.791 1.00 0.00 C ATOM 412 O VAL A 31 -3.205 -0.259 4.560 1.00 0.00 O ATOM 413 CB VAL A 31 -2.082 1.593 2.491 1.00 0.00 C ATOM 414 CG1 VAL A 31 -2.284 0.489 1.463 1.00 0.00 C ATOM 415 CG2 VAL A 31 -1.677 2.894 1.816 1.00 0.00 C ATOM 0 H VAL A 31 -2.491 2.303 5.165 1.00 0.00 H new ATOM 0 HA VAL A 31 -4.121 2.268 2.705 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.275 1.292 3.159 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.371 0.361 0.882 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.523 -0.444 1.973 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.103 0.758 0.796 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.772 2.734 1.231 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.480 3.228 1.159 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.489 3.654 2.574 1.00 0.00 H new ATOM 425 N ALA A 32 -5.055 0.059 3.320 1.00 0.00 N ATOM 426 CA ALA A 32 -5.654 -1.219 3.687 1.00 0.00 C ATOM 427 C ALA A 32 -4.757 -2.382 3.276 1.00 0.00 C ATOM 428 O ALA A 32 -4.666 -2.721 2.097 1.00 0.00 O ATOM 429 CB ALA A 32 -7.028 -1.359 3.050 1.00 0.00 C ATOM 0 H ALA A 32 -5.619 0.622 2.684 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.764 -1.244 4.771 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.464 -2.317 3.332 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.673 -0.551 3.395 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.933 -1.309 1.965 1.00 0.00 H new ATOM 435 N ALA A 33 -4.096 -2.988 4.257 1.00 0.00 N ATOM 436 CA ALA A 33 -3.207 -4.114 3.997 1.00 0.00 C ATOM 437 C ALA A 33 -3.322 -5.168 5.093 1.00 0.00 C ATOM 438 O ALA A 33 -3.481 -4.856 6.273 1.00 0.00 O ATOM 439 CB ALA A 33 -1.769 -3.634 3.873 1.00 0.00 C ATOM 0 H ALA A 33 -4.159 -2.718 5.239 1.00 0.00 H new ATOM 0 HA ALA A 33 -3.508 -4.572 3.055 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.117 -4.485 3.679 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -1.692 -2.923 3.050 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.466 -3.149 4.801 1.00 0.00 H new ATOM 445 N PRO A 34 -3.240 -6.446 4.696 1.00 0.00 N ATOM 446 CA PRO A 34 -3.333 -7.572 5.630 1.00 0.00 C ATOM 447 C PRO A 34 -2.112 -7.674 6.538 1.00 0.00 C ATOM 448 O PRO A 34 -1.153 -6.917 6.392 1.00 0.00 O ATOM 449 CB PRO A 34 -3.417 -8.792 4.708 1.00 0.00 C ATOM 450 CG PRO A 34 -2.754 -8.359 3.447 1.00 0.00 C ATOM 451 CD PRO A 34 -3.051 -6.891 3.305 1.00 0.00 C ATOM 0 HA PRO A 34 -4.182 -7.472 6.306 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -2.913 -9.654 5.145 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.452 -9.084 4.531 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.680 -8.537 3.490 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.136 -8.919 2.593 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.231 -6.360 2.821 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -3.943 -6.718 2.703 1.00 0.00 H new ATOM 459 N SER A 35 -2.155 -8.615 7.476 1.00 0.00 N ATOM 460 CA SER A 35 -1.053 -8.814 8.411 1.00 0.00 C ATOM 461 C SER A 35 -0.505 -10.234 8.311 1.00 0.00 C ATOM 462 O SER A 35 0.573 -10.532 8.824 1.00 0.00 O ATOM 463 CB SER A 35 -1.513 -8.531 9.842 1.00 0.00 C ATOM 464 OG SER A 35 -2.416 -9.527 10.293 1.00 0.00 O ATOM 0 H SER A 35 -2.941 -9.252 7.609 1.00 0.00 H new ATOM 0 HA SER A 35 -0.257 -8.117 8.149 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.648 -8.492 10.505 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.993 -7.553 9.887 1.00 0.00 H new ATOM 0 HG SER A 35 -3.328 -9.168 10.289 1.00 0.00 H new ATOM 470 N TRP A 36 -1.256 -11.105 7.648 1.00 0.00 N ATOM 471 CA TRP A 36 -0.847 -12.495 7.481 1.00 0.00 C ATOM 472 C TRP A 36 0.325 -12.604 6.511 1.00 0.00 C ATOM 473 O TRP A 36 0.989 -13.639 6.438 1.00 0.00 O ATOM 474 CB TRP A 36 -2.020 -13.338 6.978 1.00 0.00 C ATOM 475 CG TRP A 36 -2.648 -12.797 5.729 1.00 0.00 C ATOM 476 CD1 TRP A 36 -3.633 -11.855 5.648 1.00 0.00 C ATOM 477 CD2 TRP A 36 -2.333 -13.167 4.383 1.00 0.00 C ATOM 478 NE1 TRP A 36 -3.951 -11.619 4.333 1.00 0.00 N ATOM 479 CE2 TRP A 36 -3.166 -12.410 3.537 1.00 0.00 C ATOM 480 CE3 TRP A 36 -1.426 -14.063 3.809 1.00 0.00 C ATOM 481 CZ2 TRP A 36 -3.119 -12.524 2.150 1.00 0.00 C ATOM 482 CZ3 TRP A 36 -1.381 -14.175 2.433 1.00 0.00 C ATOM 483 CH2 TRP A 36 -2.222 -13.409 1.615 1.00 0.00 C ATOM 0 H TRP A 36 -2.151 -10.874 7.217 1.00 0.00 H new ATOM 0 HA TRP A 36 -0.528 -12.873 8.453 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -1.674 -14.354 6.791 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -2.777 -13.398 7.760 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -4.094 -11.367 6.494 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -4.657 -10.961 4.003 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -0.772 -14.657 4.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -3.767 -11.935 1.518 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -0.685 -14.865 1.980 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -2.161 -13.519 0.542 1.00 0.00 H new ATOM 494 N LEU A 37 0.574 -11.531 5.768 1.00 0.00 N ATOM 495 CA LEU A 37 1.667 -11.507 4.802 1.00 0.00 C ATOM 496 C LEU A 37 2.709 -10.460 5.185 1.00 0.00 C ATOM 497 O LEU A 37 3.370 -9.882 4.321 1.00 0.00 O ATOM 498 CB LEU A 37 1.128 -11.218 3.400 1.00 0.00 C ATOM 499 CG LEU A 37 0.147 -10.051 3.285 1.00 0.00 C ATOM 500 CD1 LEU A 37 0.895 -8.734 3.159 1.00 0.00 C ATOM 501 CD2 LEU A 37 -0.785 -10.253 2.099 1.00 0.00 C ATOM 0 H LEU A 37 0.034 -10.667 5.816 1.00 0.00 H new ATOM 0 HA LEU A 37 2.145 -12.487 4.806 1.00 0.00 H new ATOM 0 HB2 LEU A 37 1.974 -11.022 2.741 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.637 -12.117 3.029 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.455 -10.017 4.193 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.180 -7.916 3.078 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.520 -8.585 4.040 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.523 -8.756 2.268 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.476 -9.413 2.032 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.199 -10.314 1.182 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.348 -11.177 2.232 1.00 0.00 H new ATOM 513 N HIS A 38 2.851 -10.223 6.484 1.00 0.00 N ATOM 514 CA HIS A 38 3.815 -9.247 6.982 1.00 0.00 C ATOM 515 C HIS A 38 5.244 -9.722 6.739 1.00 0.00 C ATOM 516 O HIS A 38 6.133 -8.923 6.446 1.00 0.00 O ATOM 517 CB HIS A 38 3.595 -8.997 8.474 1.00 0.00 C ATOM 518 CG HIS A 38 2.604 -7.912 8.761 1.00 0.00 C ATOM 519 ND1 HIS A 38 2.199 -7.580 10.036 1.00 0.00 N ATOM 520 CD2 HIS A 38 1.937 -7.079 7.927 1.00 0.00 C ATOM 521 CE1 HIS A 38 1.324 -6.591 9.975 1.00 0.00 C ATOM 522 NE2 HIS A 38 1.149 -6.269 8.706 1.00 0.00 N ATOM 0 H HIS A 38 2.312 -10.692 7.211 1.00 0.00 H new ATOM 0 HA HIS A 38 3.664 -8.314 6.439 1.00 0.00 H new ATOM 0 HB2 HIS A 38 3.255 -9.921 8.942 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.548 -8.738 8.935 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.011 -7.056 6.850 1.00 0.00 H new ATOM 0 HE1 HIS A 38 0.836 -6.126 10.819 1.00 0.00 H new ATOM 0 HE2 HIS A 38 0.529 -5.537 8.361 1.00 0.00 H new ATOM 530 N ARG A 39 5.457 -11.028 6.862 1.00 0.00 N ATOM 531 CA ARG A 39 6.779 -11.610 6.656 1.00 0.00 C ATOM 532 C ARG A 39 7.202 -11.496 5.195 1.00 0.00 C ATOM 533 O ARG A 39 8.391 -11.529 4.878 1.00 0.00 O ATOM 534 CB ARG A 39 6.786 -13.078 7.088 1.00 0.00 C ATOM 535 CG ARG A 39 6.034 -13.335 8.384 1.00 0.00 C ATOM 536 CD ARG A 39 6.601 -14.535 9.127 1.00 0.00 C ATOM 537 NE ARG A 39 6.011 -15.790 8.670 1.00 0.00 N ATOM 538 CZ ARG A 39 4.777 -16.177 8.978 1.00 0.00 C ATOM 539 NH1 ARG A 39 4.009 -15.410 9.739 1.00 0.00 N ATOM 540 NH2 ARG A 39 4.310 -17.333 8.524 1.00 0.00 N ATOM 0 H ARG A 39 4.732 -11.703 7.103 1.00 0.00 H new ATOM 0 HA ARG A 39 7.492 -11.055 7.266 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.345 -13.683 6.296 1.00 0.00 H new ATOM 0 HB3 ARG A 39 7.818 -13.409 7.205 1.00 0.00 H new ATOM 0 HG2 ARG A 39 6.090 -12.452 9.020 1.00 0.00 H new ATOM 0 HG3 ARG A 39 4.979 -13.505 8.167 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.681 -14.570 8.988 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.421 -14.418 10.196 1.00 0.00 H new ATOM 0 HE ARG A 39 6.576 -16.403 8.083 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.364 -14.521 10.090 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.063 -15.709 9.974 1.00 0.00 H new ATOM 0 HH21 ARG A 39 4.898 -17.926 7.938 1.00 0.00 H new ATOM 0 HH22 ARG A 39 3.363 -17.629 8.761 1.00 0.00 H new ATOM 554 N PHE A 40 6.221 -11.362 4.309 1.00 0.00 N ATOM 555 CA PHE A 40 6.491 -11.245 2.880 1.00 0.00 C ATOM 556 C PHE A 40 6.571 -9.781 2.461 1.00 0.00 C ATOM 557 O PHE A 40 7.490 -9.378 1.748 1.00 0.00 O ATOM 558 CB PHE A 40 5.405 -11.961 2.074 1.00 0.00 C ATOM 559 CG PHE A 40 5.620 -13.443 1.963 1.00 0.00 C ATOM 560 CD1 PHE A 40 6.542 -13.958 1.066 1.00 0.00 C ATOM 561 CD2 PHE A 40 4.900 -14.322 2.757 1.00 0.00 C ATOM 562 CE1 PHE A 40 6.739 -15.322 0.962 1.00 0.00 C ATOM 563 CE2 PHE A 40 5.095 -15.687 2.658 1.00 0.00 C ATOM 564 CZ PHE A 40 6.017 -16.187 1.759 1.00 0.00 C ATOM 0 H PHE A 40 5.232 -11.332 4.555 1.00 0.00 H new ATOM 0 HA PHE A 40 7.453 -11.716 2.677 1.00 0.00 H new ATOM 0 HB2 PHE A 40 4.437 -11.776 2.540 1.00 0.00 H new ATOM 0 HB3 PHE A 40 5.364 -11.532 1.073 1.00 0.00 H new ATOM 0 HD1 PHE A 40 7.113 -13.287 0.442 1.00 0.00 H new ATOM 0 HD2 PHE A 40 4.178 -13.936 3.461 1.00 0.00 H new ATOM 0 HE1 PHE A 40 7.458 -15.711 0.257 1.00 0.00 H new ATOM 0 HE2 PHE A 40 4.528 -16.361 3.282 1.00 0.00 H new ATOM 0 HZ PHE A 40 6.173 -17.253 1.680 1.00 0.00 H new ATOM 574 N ILE A 41 5.601 -8.990 2.907 1.00 0.00 N ATOM 575 CA ILE A 41 5.561 -7.570 2.578 1.00 0.00 C ATOM 576 C ILE A 41 6.848 -6.870 3.005 1.00 0.00 C ATOM 577 O ILE A 41 7.319 -5.955 2.332 1.00 0.00 O ATOM 578 CB ILE A 41 4.363 -6.870 3.248 1.00 0.00 C ATOM 579 CG1 ILE A 41 3.996 -5.598 2.483 1.00 0.00 C ATOM 580 CG2 ILE A 41 4.682 -6.549 4.701 1.00 0.00 C ATOM 581 CD1 ILE A 41 2.602 -5.091 2.785 1.00 0.00 C ATOM 0 H ILE A 41 4.832 -9.308 3.497 1.00 0.00 H new ATOM 0 HA ILE A 41 5.454 -7.500 1.496 1.00 0.00 H new ATOM 0 HB ILE A 41 3.507 -7.544 3.226 1.00 0.00 H new ATOM 0 HG12 ILE A 41 4.718 -4.818 2.724 1.00 0.00 H new ATOM 0 HG13 ILE A 41 4.080 -5.790 1.413 1.00 0.00 H new ATOM 0 HG21 ILE A 41 3.826 -6.055 5.161 1.00 0.00 H new ATOM 0 HG22 ILE A 41 4.900 -7.472 5.238 1.00 0.00 H new ATOM 0 HG23 ILE A 41 5.549 -5.890 4.746 1.00 0.00 H new ATOM 0 HD11 ILE A 41 2.411 -4.187 2.207 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.871 -5.854 2.517 1.00 0.00 H new ATOM 0 HD13 ILE A 41 2.519 -4.867 3.848 1.00 0.00 H new ATOM 593 N ILE A 42 7.409 -7.311 4.125 1.00 0.00 N ATOM 594 CA ILE A 42 8.643 -6.729 4.639 1.00 0.00 C ATOM 595 C ILE A 42 9.861 -7.299 3.921 1.00 0.00 C ATOM 596 O ILE A 42 10.751 -6.560 3.504 1.00 0.00 O ATOM 597 CB ILE A 42 8.793 -6.973 6.153 1.00 0.00 C ATOM 598 CG1 ILE A 42 7.619 -6.348 6.910 1.00 0.00 C ATOM 599 CG2 ILE A 42 10.114 -6.408 6.653 1.00 0.00 C ATOM 600 CD1 ILE A 42 7.621 -6.660 8.390 1.00 0.00 C ATOM 0 H ILE A 42 7.030 -8.068 4.694 1.00 0.00 H new ATOM 0 HA ILE A 42 8.585 -5.656 4.456 1.00 0.00 H new ATOM 0 HB ILE A 42 8.789 -8.048 6.335 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.644 -5.267 6.775 1.00 0.00 H new ATOM 0 HG13 ILE A 42 6.685 -6.702 6.473 1.00 0.00 H new ATOM 0 HG21 ILE A 42 10.205 -6.588 7.724 1.00 0.00 H new ATOM 0 HG22 ILE A 42 10.938 -6.895 6.132 1.00 0.00 H new ATOM 0 HG23 ILE A 42 10.147 -5.335 6.462 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.761 -6.185 8.863 1.00 0.00 H new ATOM 0 HD12 ILE A 42 7.565 -7.739 8.534 1.00 0.00 H new ATOM 0 HD13 ILE A 42 8.538 -6.281 8.841 1.00 0.00 H new ATOM 612 N GLY A 43 9.893 -8.621 3.780 1.00 0.00 N ATOM 613 CA GLY A 43 11.006 -9.269 3.110 1.00 0.00 C ATOM 614 C GLY A 43 12.085 -9.713 4.076 1.00 0.00 C ATOM 615 O GLY A 43 12.003 -9.448 5.276 1.00 0.00 O ATOM 0 H GLY A 43 9.168 -9.255 4.118 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.639 -10.134 2.557 1.00 0.00 H new ATOM 0 HA3 GLY A 43 11.436 -8.583 2.380 1.00 0.00 H new ATOM 687 N ASN A 48 12.252 -5.007 1.059 1.00 0.00 N ATOM 688 CA ASN A 48 11.160 -4.270 0.435 1.00 0.00 C ATOM 689 C ASN A 48 10.947 -2.924 1.123 1.00 0.00 C ATOM 690 O ASN A 48 10.756 -1.901 0.465 1.00 0.00 O ATOM 691 CB ASN A 48 9.869 -5.090 0.485 1.00 0.00 C ATOM 692 CG ASN A 48 10.098 -6.549 0.141 1.00 0.00 C ATOM 693 OD1 ASN A 48 11.171 -6.927 -0.327 1.00 0.00 O ATOM 694 ND2 ASN A 48 9.085 -7.376 0.372 1.00 0.00 N ATOM 0 HA ASN A 48 11.427 -4.088 -0.606 1.00 0.00 H new ATOM 0 HB2 ASN A 48 9.435 -5.018 1.482 1.00 0.00 H new ATOM 0 HB3 ASN A 48 9.145 -4.665 -0.210 1.00 0.00 H new ATOM 0 HD21 ASN A 48 9.179 -8.369 0.160 1.00 0.00 H new ATOM 0 HD22 ASN A 48 8.213 -7.018 0.761 1.00 0.00 H new ATOM 701 N LEU A 49 10.984 -2.934 2.451 1.00 0.00 N ATOM 702 CA LEU A 49 10.796 -1.715 3.230 1.00 0.00 C ATOM 703 C LEU A 49 12.001 -0.790 3.092 1.00 0.00 C ATOM 704 O LEU A 49 11.863 0.375 2.720 1.00 0.00 O ATOM 705 CB LEU A 49 10.569 -2.057 4.703 1.00 0.00 C ATOM 706 CG LEU A 49 9.144 -2.459 5.086 1.00 0.00 C ATOM 707 CD1 LEU A 49 9.094 -2.937 6.529 1.00 0.00 C ATOM 708 CD2 LEU A 49 8.187 -1.295 4.875 1.00 0.00 C ATOM 0 H LEU A 49 11.142 -3.772 3.010 1.00 0.00 H new ATOM 0 HA LEU A 49 9.917 -1.199 2.844 1.00 0.00 H new ATOM 0 HB2 LEU A 49 11.240 -2.872 4.974 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.856 -1.194 5.304 1.00 0.00 H new ATOM 0 HG LEU A 49 8.833 -3.281 4.441 1.00 0.00 H new ATOM 0 HD11 LEU A 49 8.072 -3.219 6.784 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.749 -3.800 6.649 1.00 0.00 H new ATOM 0 HD13 LEU A 49 9.425 -2.135 7.189 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.178 -1.599 5.153 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.496 -0.453 5.495 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.201 -0.998 3.826 1.00 0.00 H new ATOM 720 N ALA A 50 13.184 -1.318 3.391 1.00 0.00 N ATOM 721 CA ALA A 50 14.413 -0.541 3.296 1.00 0.00 C ATOM 722 C ALA A 50 14.503 0.183 1.957 1.00 0.00 C ATOM 723 O ALA A 50 14.817 1.373 1.902 1.00 0.00 O ATOM 724 CB ALA A 50 15.623 -1.442 3.493 1.00 0.00 C ATOM 0 H ALA A 50 13.316 -2.281 3.701 1.00 0.00 H new ATOM 0 HA ALA A 50 14.400 0.211 4.085 1.00 0.00 H new ATOM 0 HB1 ALA A 50 16.534 -0.849 3.420 1.00 0.00 H new ATOM 0 HB2 ALA A 50 15.572 -1.909 4.477 1.00 0.00 H new ATOM 0 HB3 ALA A 50 15.630 -2.215 2.724 1.00 0.00 H new ATOM 730 N LYS A 51 14.226 -0.541 0.878 1.00 0.00 N ATOM 731 CA LYS A 51 14.274 0.031 -0.462 1.00 0.00 C ATOM 732 C LYS A 51 13.366 1.252 -0.566 1.00 0.00 C ATOM 733 O LYS A 51 13.831 2.367 -0.804 1.00 0.00 O ATOM 734 CB LYS A 51 13.863 -1.014 -1.501 1.00 0.00 C ATOM 735 CG LYS A 51 14.535 -0.829 -2.850 1.00 0.00 C ATOM 736 CD LYS A 51 14.578 -2.129 -3.636 1.00 0.00 C ATOM 737 CE LYS A 51 15.542 -2.040 -4.808 1.00 0.00 C ATOM 738 NZ LYS A 51 14.944 -1.319 -5.965 1.00 0.00 N ATOM 0 H LYS A 51 13.965 -1.527 0.906 1.00 0.00 H new ATOM 0 HA LYS A 51 15.299 0.345 -0.658 1.00 0.00 H new ATOM 0 HB2 LYS A 51 14.101 -2.007 -1.119 1.00 0.00 H new ATOM 0 HB3 LYS A 51 12.782 -0.975 -1.635 1.00 0.00 H new ATOM 0 HG2 LYS A 51 13.998 -0.074 -3.424 1.00 0.00 H new ATOM 0 HG3 LYS A 51 15.549 -0.458 -2.704 1.00 0.00 H new ATOM 0 HD2 LYS A 51 14.879 -2.944 -2.977 1.00 0.00 H new ATOM 0 HD3 LYS A 51 13.579 -2.367 -4.002 1.00 0.00 H new ATOM 0 HE2 LYS A 51 16.451 -1.529 -4.492 1.00 0.00 H new ATOM 0 HE3 LYS A 51 15.832 -3.044 -5.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 15.633 -1.280 -6.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 14.090 -1.821 -6.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 14.690 -0.352 -5.678 1.00 0.00 H new ATOM 752 N ILE A 52 12.067 1.034 -0.383 1.00 0.00 N ATOM 753 CA ILE A 52 11.094 2.117 -0.454 1.00 0.00 C ATOM 754 C ILE A 52 11.520 3.296 0.413 1.00 0.00 C ATOM 755 O ILE A 52 11.674 4.417 -0.075 1.00 0.00 O ATOM 756 CB ILE A 52 9.696 1.647 -0.011 1.00 0.00 C ATOM 757 CG1 ILE A 52 9.164 0.580 -0.970 1.00 0.00 C ATOM 758 CG2 ILE A 52 8.739 2.827 0.060 1.00 0.00 C ATOM 759 CD1 ILE A 52 7.862 -0.043 -0.520 1.00 0.00 C ATOM 0 H ILE A 52 11.665 0.118 -0.185 1.00 0.00 H new ATOM 0 HA ILE A 52 11.049 2.433 -1.496 1.00 0.00 H new ATOM 0 HB ILE A 52 9.775 1.207 0.983 1.00 0.00 H new ATOM 0 HG12 ILE A 52 9.023 1.026 -1.954 1.00 0.00 H new ATOM 0 HG13 ILE A 52 9.913 -0.204 -1.080 1.00 0.00 H new ATOM 0 HG21 ILE A 52 7.755 2.479 0.374 1.00 0.00 H new ATOM 0 HG22 ILE A 52 9.113 3.556 0.779 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.662 3.293 -0.922 1.00 0.00 H new ATOM 0 HD11 ILE A 52 7.545 -0.790 -1.248 1.00 0.00 H new ATOM 0 HD12 ILE A 52 8.003 -0.519 0.450 1.00 0.00 H new ATOM 0 HD13 ILE A 52 7.098 0.730 -0.438 1.00 0.00 H new ATOM 771 N THR A 53 11.712 3.037 1.702 1.00 0.00 N ATOM 772 CA THR A 53 12.121 4.076 2.638 1.00 0.00 C ATOM 773 C THR A 53 13.359 4.812 2.136 1.00 0.00 C ATOM 774 O THR A 53 13.492 6.021 2.325 1.00 0.00 O ATOM 775 CB THR A 53 12.416 3.493 4.033 1.00 0.00 C ATOM 776 OG1 THR A 53 13.388 2.447 3.931 1.00 0.00 O ATOM 777 CG2 THR A 53 11.146 2.951 4.672 1.00 0.00 C ATOM 0 H THR A 53 11.591 2.115 2.122 1.00 0.00 H new ATOM 0 HA THR A 53 11.290 4.777 2.714 1.00 0.00 H new ATOM 0 HB THR A 53 12.808 4.293 4.662 1.00 0.00 H new ATOM 0 HG1 THR A 53 12.969 1.647 3.550 1.00 0.00 H new ATOM 0 HG21 THR A 53 11.379 2.544 5.656 1.00 0.00 H new ATOM 0 HG22 THR A 53 10.418 3.756 4.775 1.00 0.00 H new ATOM 0 HG23 THR A 53 10.730 2.164 4.043 1.00 0.00 H new ATOM 785 N GLN A 54 14.260 4.074 1.497 1.00 0.00 N ATOM 786 CA GLN A 54 15.487 4.659 0.967 1.00 0.00 C ATOM 787 C GLN A 54 15.176 5.745 -0.056 1.00 0.00 C ATOM 788 O GLN A 54 15.732 6.842 0.001 1.00 0.00 O ATOM 789 CB GLN A 54 16.359 3.575 0.330 1.00 0.00 C ATOM 790 CG GLN A 54 17.732 4.070 -0.094 1.00 0.00 C ATOM 791 CD GLN A 54 18.389 4.940 0.960 1.00 0.00 C ATOM 792 OE1 GLN A 54 18.075 6.124 1.088 1.00 0.00 O ATOM 793 NE2 GLN A 54 19.308 4.357 1.722 1.00 0.00 N ATOM 0 H GLN A 54 14.165 3.072 1.333 1.00 0.00 H new ATOM 0 HA GLN A 54 16.031 5.113 1.796 1.00 0.00 H new ATOM 0 HB2 GLN A 54 16.480 2.755 1.038 1.00 0.00 H new ATOM 0 HB3 GLN A 54 15.843 3.170 -0.541 1.00 0.00 H new ATOM 0 HG2 GLN A 54 18.373 3.214 -0.305 1.00 0.00 H new ATOM 0 HG3 GLN A 54 17.640 4.636 -1.021 1.00 0.00 H new ATOM 0 HE21 GLN A 54 19.537 3.373 1.582 1.00 0.00 H new ATOM 0 HE22 GLN A 54 19.784 4.893 2.447 1.00 0.00 H new ATOM 802 N GLN A 55 14.285 5.432 -0.991 1.00 0.00 N ATOM 803 CA GLN A 55 13.901 6.383 -2.028 1.00 0.00 C ATOM 804 C GLN A 55 12.995 7.470 -1.461 1.00 0.00 C ATOM 805 O GLN A 55 12.966 8.593 -1.966 1.00 0.00 O ATOM 806 CB GLN A 55 13.194 5.661 -3.176 1.00 0.00 C ATOM 807 CG GLN A 55 12.571 6.600 -4.194 1.00 0.00 C ATOM 808 CD GLN A 55 13.593 7.501 -4.859 1.00 0.00 C ATOM 809 OE1 GLN A 55 14.708 7.077 -5.161 1.00 0.00 O ATOM 810 NE2 GLN A 55 13.217 8.754 -5.090 1.00 0.00 N ATOM 0 H GLN A 55 13.816 4.528 -1.052 1.00 0.00 H new ATOM 0 HA GLN A 55 14.808 6.853 -2.408 1.00 0.00 H new ATOM 0 HB2 GLN A 55 13.910 5.013 -3.682 1.00 0.00 H new ATOM 0 HB3 GLN A 55 12.417 5.017 -2.765 1.00 0.00 H new ATOM 0 HG2 GLN A 55 12.058 6.014 -4.957 1.00 0.00 H new ATOM 0 HG3 GLN A 55 11.816 7.214 -3.702 1.00 0.00 H new ATOM 0 HE21 GLN A 55 12.282 9.063 -4.823 1.00 0.00 H new ATOM 0 HE22 GLN A 55 13.863 9.407 -5.534 1.00 0.00 H new ATOM 819 N MET A 56 12.257 7.130 -0.409 1.00 0.00 N ATOM 820 CA MET A 56 11.350 8.078 0.226 1.00 0.00 C ATOM 821 C MET A 56 11.551 8.093 1.738 1.00 0.00 C ATOM 822 O MET A 56 10.805 7.470 2.494 1.00 0.00 O ATOM 823 CB MET A 56 9.898 7.729 -0.104 1.00 0.00 C ATOM 824 CG MET A 56 9.472 8.154 -1.499 1.00 0.00 C ATOM 825 SD MET A 56 8.033 7.246 -2.094 1.00 0.00 S ATOM 826 CE MET A 56 8.822 5.887 -2.953 1.00 0.00 C ATOM 0 H MET A 56 12.270 6.205 0.021 1.00 0.00 H new ATOM 0 HA MET A 56 11.573 9.072 -0.163 1.00 0.00 H new ATOM 0 HB2 MET A 56 9.760 6.652 -0.003 1.00 0.00 H new ATOM 0 HB3 MET A 56 9.244 8.204 0.627 1.00 0.00 H new ATOM 0 HG2 MET A 56 9.248 9.221 -1.497 1.00 0.00 H new ATOM 0 HG3 MET A 56 10.302 8.004 -2.189 1.00 0.00 H new ATOM 0 HE1 MET A 56 8.098 5.089 -3.114 1.00 0.00 H new ATOM 0 HE2 MET A 56 9.199 6.234 -3.915 1.00 0.00 H new ATOM 0 HE3 MET A 56 9.651 5.510 -2.354 1.00 0.00 H new ATOM 836 N PRO A 57 12.582 8.820 2.193 1.00 0.00 N ATOM 837 CA PRO A 57 12.904 8.933 3.618 1.00 0.00 C ATOM 838 C PRO A 57 11.866 9.746 4.384 1.00 0.00 C ATOM 839 O PRO A 57 11.575 9.461 5.547 1.00 0.00 O ATOM 840 CB PRO A 57 14.255 9.653 3.621 1.00 0.00 C ATOM 841 CG PRO A 57 14.279 10.418 2.342 1.00 0.00 C ATOM 842 CD PRO A 57 13.513 9.590 1.349 1.00 0.00 C ATOM 0 HA PRO A 57 12.923 7.960 4.110 1.00 0.00 H new ATOM 0 HB2 PRO A 57 14.348 10.316 4.481 1.00 0.00 H new ATOM 0 HB3 PRO A 57 15.081 8.944 3.674 1.00 0.00 H new ATOM 0 HG2 PRO A 57 13.822 11.400 2.466 1.00 0.00 H new ATOM 0 HG3 PRO A 57 15.302 10.583 2.005 1.00 0.00 H new ATOM 0 HD2 PRO A 57 12.982 10.214 0.630 1.00 0.00 H new ATOM 0 HD3 PRO A 57 14.172 8.936 0.778 1.00 0.00 H new ATOM 850 N LYS A 58 11.311 10.758 3.727 1.00 0.00 N ATOM 851 CA LYS A 58 10.303 11.612 4.345 1.00 0.00 C ATOM 852 C LYS A 58 9.068 10.805 4.729 1.00 0.00 C ATOM 853 O LYS A 58 8.387 11.119 5.705 1.00 0.00 O ATOM 854 CB LYS A 58 9.911 12.744 3.394 1.00 0.00 C ATOM 855 CG LYS A 58 10.956 13.842 3.290 1.00 0.00 C ATOM 856 CD LYS A 58 10.382 15.100 2.661 1.00 0.00 C ATOM 857 CE LYS A 58 10.346 14.996 1.143 1.00 0.00 C ATOM 858 NZ LYS A 58 10.193 16.331 0.500 1.00 0.00 N ATOM 0 H LYS A 58 11.542 11.008 2.765 1.00 0.00 H new ATOM 0 HA LYS A 58 10.732 12.040 5.251 1.00 0.00 H new ATOM 0 HB2 LYS A 58 9.733 12.328 2.402 1.00 0.00 H new ATOM 0 HB3 LYS A 58 8.970 13.180 3.730 1.00 0.00 H new ATOM 0 HG2 LYS A 58 11.342 14.074 4.283 1.00 0.00 H new ATOM 0 HG3 LYS A 58 11.798 13.489 2.695 1.00 0.00 H new ATOM 0 HD2 LYS A 58 9.374 15.270 3.039 1.00 0.00 H new ATOM 0 HD3 LYS A 58 10.982 15.961 2.954 1.00 0.00 H new ATOM 0 HE2 LYS A 58 11.263 14.525 0.789 1.00 0.00 H new ATOM 0 HE3 LYS A 58 9.520 14.351 0.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 10.173 16.218 -0.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 9.305 16.770 0.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 10.994 16.938 0.766 1.00 0.00 H new ATOM 872 N VAL A 59 8.783 9.762 3.955 1.00 0.00 N ATOM 873 CA VAL A 59 7.630 8.908 4.215 1.00 0.00 C ATOM 874 C VAL A 59 7.948 7.867 5.283 1.00 0.00 C ATOM 875 O VAL A 59 8.957 7.166 5.202 1.00 0.00 O ATOM 876 CB VAL A 59 7.164 8.189 2.936 1.00 0.00 C ATOM 877 CG1 VAL A 59 5.960 7.307 3.227 1.00 0.00 C ATOM 878 CG2 VAL A 59 6.844 9.199 1.844 1.00 0.00 C ATOM 0 H VAL A 59 9.335 9.488 3.142 1.00 0.00 H new ATOM 0 HA VAL A 59 6.829 9.557 4.570 1.00 0.00 H new ATOM 0 HB VAL A 59 7.974 7.551 2.583 1.00 0.00 H new ATOM 0 HG11 VAL A 59 5.645 6.807 2.311 1.00 0.00 H new ATOM 0 HG12 VAL A 59 6.228 6.560 3.974 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.142 7.921 3.605 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.516 8.673 0.947 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.051 9.864 2.185 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.735 9.784 1.617 1.00 0.00 H new ATOM 888 N HIS A 60 7.079 7.771 6.284 1.00 0.00 N ATOM 889 CA HIS A 60 7.265 6.813 7.369 1.00 0.00 C ATOM 890 C HIS A 60 6.306 5.636 7.226 1.00 0.00 C ATOM 891 O HIS A 60 5.087 5.808 7.255 1.00 0.00 O ATOM 892 CB HIS A 60 7.055 7.496 8.721 1.00 0.00 C ATOM 893 CG HIS A 60 7.806 6.847 9.843 1.00 0.00 C ATOM 894 ND1 HIS A 60 9.180 6.730 9.860 1.00 0.00 N ATOM 895 CD2 HIS A 60 7.368 6.280 10.990 1.00 0.00 C ATOM 896 CE1 HIS A 60 9.554 6.118 10.968 1.00 0.00 C ATOM 897 NE2 HIS A 60 8.473 5.835 11.673 1.00 0.00 N ATOM 0 H HIS A 60 6.239 8.344 6.367 1.00 0.00 H new ATOM 0 HA HIS A 60 8.286 6.435 7.315 1.00 0.00 H new ATOM 0 HB2 HIS A 60 7.363 8.539 8.644 1.00 0.00 H new ATOM 0 HB3 HIS A 60 5.991 7.495 8.958 1.00 0.00 H new ATOM 0 HD2 HIS A 60 6.340 6.193 11.309 1.00 0.00 H new ATOM 0 HE1 HIS A 60 10.571 5.888 11.250 1.00 0.00 H new ATOM 0 HE2 HIS A 60 8.461 5.363 12.577 1.00 0.00 H new ATOM 905 N ILE A 61 6.865 4.440 7.070 1.00 0.00 N ATOM 906 CA ILE A 61 6.058 3.234 6.923 1.00 0.00 C ATOM 907 C ILE A 61 5.931 2.493 8.249 1.00 0.00 C ATOM 908 O ILE A 61 6.925 2.238 8.927 1.00 0.00 O ATOM 909 CB ILE A 61 6.656 2.282 5.871 1.00 0.00 C ATOM 910 CG1 ILE A 61 6.778 2.991 4.520 1.00 0.00 C ATOM 911 CG2 ILE A 61 5.802 1.030 5.743 1.00 0.00 C ATOM 912 CD1 ILE A 61 7.531 2.188 3.482 1.00 0.00 C ATOM 0 H ILE A 61 7.872 4.280 7.042 1.00 0.00 H new ATOM 0 HA ILE A 61 5.070 3.554 6.592 1.00 0.00 H new ATOM 0 HB ILE A 61 7.653 1.986 6.196 1.00 0.00 H new ATOM 0 HG12 ILE A 61 5.779 3.211 4.143 1.00 0.00 H new ATOM 0 HG13 ILE A 61 7.282 3.947 4.664 1.00 0.00 H new ATOM 0 HG21 ILE A 61 6.238 0.367 4.996 1.00 0.00 H new ATOM 0 HG22 ILE A 61 5.762 0.517 6.704 1.00 0.00 H new ATOM 0 HG23 ILE A 61 4.793 1.307 5.438 1.00 0.00 H new ATOM 0 HD11 ILE A 61 7.579 2.752 2.550 1.00 0.00 H new ATOM 0 HD12 ILE A 61 8.542 1.990 3.838 1.00 0.00 H new ATOM 0 HD13 ILE A 61 7.016 1.243 3.309 1.00 0.00 H new ATOM 924 N GLU A 62 4.699 2.149 8.612 1.00 0.00 N ATOM 925 CA GLU A 62 4.441 1.435 9.858 1.00 0.00 C ATOM 926 C GLU A 62 3.509 0.250 9.623 1.00 0.00 C ATOM 927 O GLU A 62 2.617 0.306 8.777 1.00 0.00 O ATOM 928 CB GLU A 62 3.832 2.379 10.896 1.00 0.00 C ATOM 929 CG GLU A 62 3.697 1.760 12.276 1.00 0.00 C ATOM 930 CD GLU A 62 2.689 2.486 13.145 1.00 0.00 C ATOM 931 OE1 GLU A 62 2.794 3.725 13.267 1.00 0.00 O ATOM 932 OE2 GLU A 62 1.794 1.817 13.704 1.00 0.00 O ATOM 0 H GLU A 62 3.865 2.353 8.062 1.00 0.00 H new ATOM 0 HA GLU A 62 5.392 1.058 10.234 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.450 3.274 10.967 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.848 2.698 10.552 1.00 0.00 H new ATOM 0 HG2 GLU A 62 3.399 0.717 12.174 1.00 0.00 H new ATOM 0 HG3 GLU A 62 4.669 1.767 12.770 1.00 0.00 H new ATOM 939 N PHE A 63 3.723 -0.822 10.378 1.00 0.00 N ATOM 940 CA PHE A 63 2.904 -2.022 10.252 1.00 0.00 C ATOM 941 C PHE A 63 2.188 -2.332 11.564 1.00 0.00 C ATOM 942 O PHE A 63 2.816 -2.444 12.617 1.00 0.00 O ATOM 943 CB PHE A 63 3.769 -3.214 9.837 1.00 0.00 C ATOM 944 CG PHE A 63 3.906 -3.366 8.348 1.00 0.00 C ATOM 945 CD1 PHE A 63 2.799 -3.645 7.563 1.00 0.00 C ATOM 946 CD2 PHE A 63 5.140 -3.227 7.736 1.00 0.00 C ATOM 947 CE1 PHE A 63 2.923 -3.786 6.194 1.00 0.00 C ATOM 948 CE2 PHE A 63 5.270 -3.366 6.366 1.00 0.00 C ATOM 949 CZ PHE A 63 4.160 -3.645 5.595 1.00 0.00 C ATOM 0 H PHE A 63 4.457 -0.885 11.084 1.00 0.00 H new ATOM 0 HA PHE A 63 2.154 -1.840 9.482 1.00 0.00 H new ATOM 0 HB2 PHE A 63 4.761 -3.103 10.276 1.00 0.00 H new ATOM 0 HB3 PHE A 63 3.338 -4.126 10.249 1.00 0.00 H new ATOM 0 HD1 PHE A 63 1.829 -3.753 8.026 1.00 0.00 H new ATOM 0 HD2 PHE A 63 6.011 -3.007 8.335 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.053 -4.006 5.593 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.238 -3.256 5.901 1.00 0.00 H new ATOM 0 HZ PHE A 63 4.258 -3.753 4.525 1.00 0.00 H new ATOM 959 N THR A 64 0.868 -2.468 11.491 1.00 0.00 N ATOM 960 CA THR A 64 0.064 -2.761 12.672 1.00 0.00 C ATOM 961 C THR A 64 -0.402 -4.214 12.672 1.00 0.00 C ATOM 962 O THR A 64 -0.712 -4.774 11.622 1.00 0.00 O ATOM 963 CB THR A 64 -1.167 -1.839 12.757 1.00 0.00 C ATOM 964 OG1 THR A 64 -0.856 -0.555 12.207 1.00 0.00 O ATOM 965 CG2 THR A 64 -1.626 -1.682 14.199 1.00 0.00 C ATOM 0 H THR A 64 0.333 -2.380 10.627 1.00 0.00 H new ATOM 0 HA THR A 64 0.700 -2.585 13.540 1.00 0.00 H new ATOM 0 HB THR A 64 -1.975 -2.293 12.183 1.00 0.00 H new ATOM 0 HG1 THR A 64 -0.929 -0.591 11.230 1.00 0.00 H new ATOM 0 HG21 THR A 64 -2.496 -1.027 14.234 1.00 0.00 H new ATOM 0 HG22 THR A 64 -1.890 -2.658 14.605 1.00 0.00 H new ATOM 0 HG23 THR A 64 -0.821 -1.248 14.792 1.00 0.00 H new ATOM 973 N GLU A 65 -0.448 -4.814 13.856 1.00 0.00 N ATOM 974 CA GLU A 65 -0.876 -6.203 13.991 1.00 0.00 C ATOM 975 C GLU A 65 -2.391 -6.291 14.147 1.00 0.00 C ATOM 976 O GLU A 65 -3.028 -7.202 13.620 1.00 0.00 O ATOM 977 CB GLU A 65 -0.189 -6.856 15.192 1.00 0.00 C ATOM 978 CG GLU A 65 -0.550 -6.217 16.522 1.00 0.00 C ATOM 979 CD GLU A 65 0.244 -6.792 17.680 1.00 0.00 C ATOM 980 OE1 GLU A 65 -0.191 -7.817 18.244 1.00 0.00 O ATOM 981 OE2 GLU A 65 1.298 -6.216 18.021 1.00 0.00 O ATOM 0 H GLU A 65 -0.195 -4.362 14.735 1.00 0.00 H new ATOM 0 HA GLU A 65 -0.590 -6.736 13.084 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.456 -7.912 15.222 1.00 0.00 H new ATOM 0 HB3 GLU A 65 0.891 -6.804 15.055 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -0.375 -5.143 16.464 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -1.614 -6.357 16.711 1.00 0.00 H new ATOM 988 N GLY A 66 -2.963 -5.337 14.876 1.00 0.00 N ATOM 989 CA GLY A 66 -4.398 -5.327 15.090 1.00 0.00 C ATOM 990 C GLY A 66 -5.140 -4.578 14.001 1.00 0.00 C ATOM 991 O GLY A 66 -5.921 -5.168 13.255 1.00 0.00 O ATOM 0 H GLY A 66 -2.458 -4.571 15.322 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -4.763 -6.353 15.135 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -4.615 -4.869 16.055 1.00 0.00 H new ATOM 995 N GLU A 67 -4.899 -3.274 13.911 1.00 0.00 N ATOM 996 CA GLU A 67 -5.553 -2.444 12.906 1.00 0.00 C ATOM 997 C GLU A 67 -5.476 -3.094 11.528 1.00 0.00 C ATOM 998 O GLU A 67 -6.325 -2.858 10.670 1.00 0.00 O ATOM 999 CB GLU A 67 -4.911 -1.056 12.863 1.00 0.00 C ATOM 1000 CG GLU A 67 -5.272 -0.180 14.051 1.00 0.00 C ATOM 1001 CD GLU A 67 -6.607 0.519 13.877 1.00 0.00 C ATOM 1002 OE1 GLU A 67 -6.628 1.615 13.280 1.00 0.00 O ATOM 1003 OE2 GLU A 67 -7.628 -0.030 14.338 1.00 0.00 O ATOM 0 H GLU A 67 -4.256 -2.770 14.521 1.00 0.00 H new ATOM 0 HA GLU A 67 -6.602 -2.343 13.183 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -3.828 -1.168 12.821 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -5.216 -0.553 11.945 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -5.301 -0.792 14.953 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -4.492 0.567 14.197 1.00 0.00 H new ATOM 1010 N ASP A 68 -4.450 -3.915 11.325 1.00 0.00 N ATOM 1011 CA ASP A 68 -4.262 -4.601 10.052 1.00 0.00 C ATOM 1012 C ASP A 68 -4.217 -3.604 8.898 1.00 0.00 C ATOM 1013 O ASP A 68 -4.910 -3.768 7.894 1.00 0.00 O ATOM 1014 CB ASP A 68 -5.384 -5.615 9.823 1.00 0.00 C ATOM 1015 CG ASP A 68 -5.073 -6.970 10.428 1.00 0.00 C ATOM 1016 OD1 ASP A 68 -4.282 -7.722 9.822 1.00 0.00 O ATOM 1017 OD2 ASP A 68 -5.620 -7.278 11.508 1.00 0.00 O ATOM 0 H ASP A 68 -3.737 -4.121 12.025 1.00 0.00 H new ATOM 0 HA ASP A 68 -3.309 -5.128 10.090 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -6.309 -5.232 10.254 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -5.554 -5.729 8.752 1.00 0.00 H new ATOM 1022 N LYS A 69 -3.397 -2.570 9.049 1.00 0.00 N ATOM 1023 CA LYS A 69 -3.260 -1.545 8.020 1.00 0.00 C ATOM 1024 C LYS A 69 -1.887 -0.885 8.089 1.00 0.00 C ATOM 1025 O LYS A 69 -1.183 -0.998 9.093 1.00 0.00 O ATOM 1026 CB LYS A 69 -4.355 -0.487 8.177 1.00 0.00 C ATOM 1027 CG LYS A 69 -4.093 0.497 9.303 1.00 0.00 C ATOM 1028 CD LYS A 69 -5.051 1.675 9.248 1.00 0.00 C ATOM 1029 CE LYS A 69 -6.326 1.395 10.030 1.00 0.00 C ATOM 1030 NZ LYS A 69 -7.282 2.533 9.957 1.00 0.00 N ATOM 0 H LYS A 69 -2.817 -2.419 9.874 1.00 0.00 H new ATOM 0 HA LYS A 69 -3.364 -2.025 7.047 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -4.454 0.063 7.241 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -5.307 -0.986 8.356 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -4.194 -0.011 10.262 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -3.067 0.858 9.240 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -4.562 2.562 9.652 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -5.301 1.894 8.210 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -6.802 0.495 9.639 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -6.077 1.196 11.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -8.137 2.303 10.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -6.838 3.386 10.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -7.540 2.706 8.965 1.00 0.00 H new ATOM 1044 N ILE A 70 -1.513 -0.195 7.017 1.00 0.00 N ATOM 1045 CA ILE A 70 -0.225 0.486 6.958 1.00 0.00 C ATOM 1046 C ILE A 70 -0.392 1.994 7.115 1.00 0.00 C ATOM 1047 O ILE A 70 -1.128 2.630 6.359 1.00 0.00 O ATOM 1048 CB ILE A 70 0.505 0.196 5.633 1.00 0.00 C ATOM 1049 CG1 ILE A 70 0.595 -1.313 5.395 1.00 0.00 C ATOM 1050 CG2 ILE A 70 1.892 0.821 5.645 1.00 0.00 C ATOM 1051 CD1 ILE A 70 1.077 -1.677 4.008 1.00 0.00 C ATOM 0 H ILE A 70 -2.083 -0.093 6.178 1.00 0.00 H new ATOM 0 HA ILE A 70 0.373 0.102 7.784 1.00 0.00 H new ATOM 0 HB ILE A 70 -0.064 0.640 4.816 1.00 0.00 H new ATOM 0 HG12 ILE A 70 1.269 -1.749 6.132 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -0.387 -1.758 5.558 1.00 0.00 H new ATOM 0 HG21 ILE A 70 2.395 0.607 4.702 1.00 0.00 H new ATOM 0 HG22 ILE A 70 1.804 1.900 5.773 1.00 0.00 H new ATOM 0 HG23 ILE A 70 2.472 0.404 6.468 1.00 0.00 H new ATOM 0 HD11 ILE A 70 1.117 -2.762 3.910 1.00 0.00 H new ATOM 0 HD12 ILE A 70 0.390 -1.270 3.266 1.00 0.00 H new ATOM 0 HD13 ILE A 70 2.072 -1.262 3.848 1.00 0.00 H new ATOM 1063 N THR A 71 0.297 2.561 8.100 1.00 0.00 N ATOM 1064 CA THR A 71 0.226 3.994 8.355 1.00 0.00 C ATOM 1065 C THR A 71 1.372 4.731 7.674 1.00 0.00 C ATOM 1066 O THR A 71 2.544 4.420 7.895 1.00 0.00 O ATOM 1067 CB THR A 71 0.260 4.298 9.866 1.00 0.00 C ATOM 1068 OG1 THR A 71 -0.685 3.470 10.553 1.00 0.00 O ATOM 1069 CG2 THR A 71 -0.054 5.763 10.130 1.00 0.00 C ATOM 0 H THR A 71 0.911 2.050 8.734 1.00 0.00 H new ATOM 0 HA THR A 71 -0.721 4.342 7.943 1.00 0.00 H new ATOM 0 HB THR A 71 1.263 4.086 10.235 1.00 0.00 H new ATOM 0 HG1 THR A 71 -0.656 3.668 11.512 1.00 0.00 H new ATOM 0 HG21 THR A 71 -0.024 5.954 11.203 1.00 0.00 H new ATOM 0 HG22 THR A 71 0.684 6.389 9.629 1.00 0.00 H new ATOM 0 HG23 THR A 71 -1.047 5.997 9.747 1.00 0.00 H new ATOM 1077 N LEU A 72 1.029 5.711 6.845 1.00 0.00 N ATOM 1078 CA LEU A 72 2.032 6.494 6.130 1.00 0.00 C ATOM 1079 C LEU A 72 2.076 7.927 6.653 1.00 0.00 C ATOM 1080 O LEU A 72 1.042 8.577 6.797 1.00 0.00 O ATOM 1081 CB LEU A 72 1.733 6.496 4.631 1.00 0.00 C ATOM 1082 CG LEU A 72 2.093 5.217 3.874 1.00 0.00 C ATOM 1083 CD1 LEU A 72 3.454 4.701 4.315 1.00 0.00 C ATOM 1084 CD2 LEU A 72 1.025 4.154 4.082 1.00 0.00 C ATOM 0 H LEU A 72 0.065 5.982 6.651 1.00 0.00 H new ATOM 0 HA LEU A 72 3.005 6.034 6.299 1.00 0.00 H new ATOM 0 HB2 LEU A 72 0.669 6.689 4.493 1.00 0.00 H new ATOM 0 HB3 LEU A 72 2.270 7.328 4.175 1.00 0.00 H new ATOM 0 HG LEU A 72 2.142 5.450 2.810 1.00 0.00 H new ATOM 0 HD11 LEU A 72 3.693 3.790 3.766 1.00 0.00 H new ATOM 0 HD12 LEU A 72 4.213 5.457 4.113 1.00 0.00 H new ATOM 0 HD13 LEU A 72 3.433 4.485 5.383 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.299 3.251 3.536 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.942 3.924 5.144 1.00 0.00 H new ATOM 0 HD23 LEU A 72 0.067 4.524 3.715 1.00 0.00 H new ATOM 1096 N GLU A 73 3.282 8.413 6.932 1.00 0.00 N ATOM 1097 CA GLU A 73 3.461 9.769 7.436 1.00 0.00 C ATOM 1098 C GLU A 73 4.428 10.554 6.555 1.00 0.00 C ATOM 1099 O GLU A 73 5.527 10.092 6.255 1.00 0.00 O ATOM 1100 CB GLU A 73 3.977 9.737 8.876 1.00 0.00 C ATOM 1101 CG GLU A 73 2.972 9.184 9.872 1.00 0.00 C ATOM 1102 CD GLU A 73 3.026 7.672 9.976 1.00 0.00 C ATOM 1103 OE1 GLU A 73 2.820 6.999 8.944 1.00 0.00 O ATOM 1104 OE2 GLU A 73 3.272 7.162 11.089 1.00 0.00 O ATOM 0 H GLU A 73 4.149 7.888 6.817 1.00 0.00 H new ATOM 0 HA GLU A 73 2.492 10.268 7.415 1.00 0.00 H new ATOM 0 HB2 GLU A 73 4.884 9.133 8.915 1.00 0.00 H new ATOM 0 HB3 GLU A 73 4.254 10.748 9.176 1.00 0.00 H new ATOM 0 HG2 GLU A 73 3.161 9.619 10.853 1.00 0.00 H new ATOM 0 HG3 GLU A 73 1.968 9.489 9.577 1.00 0.00 H new ATOM 1111 N GLY A 74 4.008 11.747 6.142 1.00 0.00 N ATOM 1112 CA GLY A 74 4.846 12.577 5.299 1.00 0.00 C ATOM 1113 C GLY A 74 4.039 13.480 4.387 1.00 0.00 C ATOM 1114 O GLY A 74 2.817 13.580 4.501 1.00 0.00 O ATOM 0 H GLY A 74 3.102 12.152 6.377 1.00 0.00 H new ATOM 0 HA2 GLY A 74 5.496 13.187 5.926 1.00 0.00 H new ATOM 0 HA3 GLY A 74 5.492 11.940 4.695 1.00 0.00 H new ATOM 1118 N PRO A 75 4.728 14.159 3.459 1.00 0.00 N ATOM 1119 CA PRO A 75 4.087 15.072 2.507 1.00 0.00 C ATOM 1120 C PRO A 75 3.237 14.334 1.477 1.00 0.00 C ATOM 1121 O PRO A 75 3.721 13.435 0.787 1.00 0.00 O ATOM 1122 CB PRO A 75 5.270 15.764 1.826 1.00 0.00 C ATOM 1123 CG PRO A 75 6.399 14.800 1.958 1.00 0.00 C ATOM 1124 CD PRO A 75 6.186 14.089 3.266 1.00 0.00 C ATOM 0 HA PRO A 75 3.401 15.759 3.002 1.00 0.00 H new ATOM 0 HB2 PRO A 75 5.054 15.980 0.780 1.00 0.00 H new ATOM 0 HB3 PRO A 75 5.503 16.715 2.306 1.00 0.00 H new ATOM 0 HG2 PRO A 75 6.409 14.094 1.127 1.00 0.00 H new ATOM 0 HG3 PRO A 75 7.358 15.318 1.947 1.00 0.00 H new ATOM 0 HD2 PRO A 75 6.537 13.058 3.225 1.00 0.00 H new ATOM 0 HD3 PRO A 75 6.723 14.576 4.080 1.00 0.00 H new ATOM 1132 N THR A 76 1.969 14.718 1.378 1.00 0.00 N ATOM 1133 CA THR A 76 1.052 14.092 0.433 1.00 0.00 C ATOM 1134 C THR A 76 1.741 13.812 -0.898 1.00 0.00 C ATOM 1135 O THR A 76 1.423 12.838 -1.577 1.00 0.00 O ATOM 1136 CB THR A 76 -0.186 14.974 0.183 1.00 0.00 C ATOM 1137 OG1 THR A 76 -1.043 14.352 -0.780 1.00 0.00 O ATOM 1138 CG2 THR A 76 0.225 16.354 -0.311 1.00 0.00 C ATOM 0 H THR A 76 1.553 15.460 1.941 1.00 0.00 H new ATOM 0 HA THR A 76 0.733 13.150 0.879 1.00 0.00 H new ATOM 0 HB THR A 76 -0.722 15.088 1.125 1.00 0.00 H new ATOM 0 HG1 THR A 76 -1.829 14.918 -0.933 1.00 0.00 H new ATOM 0 HG21 THR A 76 -0.665 16.960 -0.481 1.00 0.00 H new ATOM 0 HG22 THR A 76 0.854 16.836 0.437 1.00 0.00 H new ATOM 0 HG23 THR A 76 0.781 16.256 -1.244 1.00 0.00 H new ATOM 1146 N GLU A 77 2.686 14.674 -1.262 1.00 0.00 N ATOM 1147 CA GLU A 77 3.419 14.517 -2.512 1.00 0.00 C ATOM 1148 C GLU A 77 4.111 13.158 -2.573 1.00 0.00 C ATOM 1149 O GLU A 77 3.935 12.401 -3.527 1.00 0.00 O ATOM 1150 CB GLU A 77 4.453 15.634 -2.666 1.00 0.00 C ATOM 1151 CG GLU A 77 5.315 15.499 -3.910 1.00 0.00 C ATOM 1152 CD GLU A 77 4.609 15.974 -5.165 1.00 0.00 C ATOM 1153 OE1 GLU A 77 4.604 17.199 -5.415 1.00 0.00 O ATOM 1154 OE2 GLU A 77 4.061 15.125 -5.897 1.00 0.00 O ATOM 0 H GLU A 77 2.961 15.486 -0.710 1.00 0.00 H new ATOM 0 HA GLU A 77 2.703 14.577 -3.332 1.00 0.00 H new ATOM 0 HB2 GLU A 77 3.937 16.594 -2.694 1.00 0.00 H new ATOM 0 HB3 GLU A 77 5.098 15.644 -1.787 1.00 0.00 H new ATOM 0 HG2 GLU A 77 6.233 16.072 -3.775 1.00 0.00 H new ATOM 0 HG3 GLU A 77 5.606 14.456 -4.034 1.00 0.00 H new ATOM 1161 N ASP A 78 4.898 12.856 -1.546 1.00 0.00 N ATOM 1162 CA ASP A 78 5.616 11.589 -1.480 1.00 0.00 C ATOM 1163 C ASP A 78 4.709 10.477 -0.961 1.00 0.00 C ATOM 1164 O ASP A 78 4.700 9.369 -1.498 1.00 0.00 O ATOM 1165 CB ASP A 78 6.846 11.722 -0.581 1.00 0.00 C ATOM 1166 CG ASP A 78 7.891 12.653 -1.162 1.00 0.00 C ATOM 1167 OD1 ASP A 78 7.638 13.875 -1.205 1.00 0.00 O ATOM 1168 OD2 ASP A 78 8.962 12.161 -1.577 1.00 0.00 O ATOM 0 H ASP A 78 5.055 13.472 -0.748 1.00 0.00 H new ATOM 0 HA ASP A 78 5.939 11.329 -2.488 1.00 0.00 H new ATOM 0 HB2 ASP A 78 6.539 12.091 0.397 1.00 0.00 H new ATOM 0 HB3 ASP A 78 7.287 10.737 -0.426 1.00 0.00 H new ATOM 1173 N VAL A 79 3.949 10.780 0.086 1.00 0.00 N ATOM 1174 CA VAL A 79 3.039 9.806 0.678 1.00 0.00 C ATOM 1175 C VAL A 79 2.207 9.111 -0.394 1.00 0.00 C ATOM 1176 O VAL A 79 2.022 7.895 -0.359 1.00 0.00 O ATOM 1177 CB VAL A 79 2.094 10.469 1.697 1.00 0.00 C ATOM 1178 CG1 VAL A 79 1.088 9.459 2.228 1.00 0.00 C ATOM 1179 CG2 VAL A 79 2.889 11.090 2.835 1.00 0.00 C ATOM 0 H VAL A 79 3.945 11.692 0.542 1.00 0.00 H new ATOM 0 HA VAL A 79 3.654 9.068 1.192 1.00 0.00 H new ATOM 0 HB VAL A 79 1.544 11.263 1.193 1.00 0.00 H new ATOM 0 HG11 VAL A 79 0.429 9.946 2.947 1.00 0.00 H new ATOM 0 HG12 VAL A 79 0.496 9.066 1.401 1.00 0.00 H new ATOM 0 HG13 VAL A 79 1.617 8.641 2.717 1.00 0.00 H new ATOM 0 HG21 VAL A 79 2.205 11.554 3.546 1.00 0.00 H new ATOM 0 HG22 VAL A 79 3.467 10.316 3.340 1.00 0.00 H new ATOM 0 HG23 VAL A 79 3.566 11.846 2.436 1.00 0.00 H new ATOM 1189 N SER A 80 1.706 9.892 -1.347 1.00 0.00 N ATOM 1190 CA SER A 80 0.891 9.351 -2.428 1.00 0.00 C ATOM 1191 C SER A 80 1.687 8.355 -3.264 1.00 0.00 C ATOM 1192 O SER A 80 1.126 7.428 -3.848 1.00 0.00 O ATOM 1193 CB SER A 80 0.372 10.483 -3.317 1.00 0.00 C ATOM 1194 OG SER A 80 -0.544 11.305 -2.615 1.00 0.00 O ATOM 0 H SER A 80 1.851 10.901 -1.392 1.00 0.00 H new ATOM 0 HA SER A 80 0.043 8.828 -1.985 1.00 0.00 H new ATOM 0 HB2 SER A 80 1.209 11.085 -3.670 1.00 0.00 H new ATOM 0 HB3 SER A 80 -0.113 10.064 -4.199 1.00 0.00 H new ATOM 0 HG SER A 80 -0.064 12.057 -2.210 1.00 0.00 H new ATOM 1200 N VAL A 81 3.001 8.554 -3.317 1.00 0.00 N ATOM 1201 CA VAL A 81 3.876 7.673 -4.081 1.00 0.00 C ATOM 1202 C VAL A 81 4.170 6.389 -3.313 1.00 0.00 C ATOM 1203 O VAL A 81 3.995 5.288 -3.834 1.00 0.00 O ATOM 1204 CB VAL A 81 5.207 8.367 -4.426 1.00 0.00 C ATOM 1205 CG1 VAL A 81 6.144 7.403 -5.138 1.00 0.00 C ATOM 1206 CG2 VAL A 81 4.957 9.604 -5.275 1.00 0.00 C ATOM 0 H VAL A 81 3.482 9.317 -2.840 1.00 0.00 H new ATOM 0 HA VAL A 81 3.351 7.429 -5.004 1.00 0.00 H new ATOM 0 HB VAL A 81 5.684 8.681 -3.498 1.00 0.00 H new ATOM 0 HG11 VAL A 81 7.079 7.912 -5.374 1.00 0.00 H new ATOM 0 HG12 VAL A 81 6.348 6.550 -4.491 1.00 0.00 H new ATOM 0 HG13 VAL A 81 5.677 7.056 -6.060 1.00 0.00 H new ATOM 0 HG21 VAL A 81 5.908 10.082 -5.510 1.00 0.00 H new ATOM 0 HG22 VAL A 81 4.458 9.316 -6.200 1.00 0.00 H new ATOM 0 HG23 VAL A 81 4.326 10.302 -4.724 1.00 0.00 H new ATOM 1216 N ALA A 82 4.619 6.539 -2.071 1.00 0.00 N ATOM 1217 CA ALA A 82 4.934 5.390 -1.229 1.00 0.00 C ATOM 1218 C ALA A 82 3.706 4.514 -1.013 1.00 0.00 C ATOM 1219 O ALA A 82 3.752 3.302 -1.223 1.00 0.00 O ATOM 1220 CB ALA A 82 5.496 5.854 0.106 1.00 0.00 C ATOM 0 H ALA A 82 4.773 7.444 -1.626 1.00 0.00 H new ATOM 0 HA ALA A 82 5.688 4.792 -1.740 1.00 0.00 H new ATOM 0 HB1 ALA A 82 5.727 4.987 0.725 1.00 0.00 H new ATOM 0 HB2 ALA A 82 6.405 6.432 -0.063 1.00 0.00 H new ATOM 0 HB3 ALA A 82 4.760 6.477 0.614 1.00 0.00 H new ATOM 1226 N GLN A 83 2.608 5.135 -0.591 1.00 0.00 N ATOM 1227 CA GLN A 83 1.367 4.410 -0.345 1.00 0.00 C ATOM 1228 C GLN A 83 0.936 3.632 -1.584 1.00 0.00 C ATOM 1229 O GLN A 83 0.462 2.502 -1.484 1.00 0.00 O ATOM 1230 CB GLN A 83 0.261 5.378 0.075 1.00 0.00 C ATOM 1231 CG GLN A 83 -0.337 6.158 -1.084 1.00 0.00 C ATOM 1232 CD GLN A 83 -1.592 6.914 -0.694 1.00 0.00 C ATOM 1233 OE1 GLN A 83 -1.526 8.057 -0.237 1.00 0.00 O ATOM 1234 NE2 GLN A 83 -2.745 6.281 -0.872 1.00 0.00 N ATOM 0 H GLN A 83 2.553 6.138 -0.413 1.00 0.00 H new ATOM 0 HA GLN A 83 1.544 3.700 0.463 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -0.531 4.818 0.572 1.00 0.00 H new ATOM 0 HB3 GLN A 83 0.662 6.080 0.806 1.00 0.00 H new ATOM 0 HG2 GLN A 83 0.403 6.862 -1.463 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -0.570 5.471 -1.898 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -2.754 5.335 -1.253 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -3.622 6.741 -0.627 1.00 0.00 H new ATOM 1243 N GLU A 84 1.104 4.248 -2.751 1.00 0.00 N ATOM 1244 CA GLU A 84 0.731 3.612 -4.009 1.00 0.00 C ATOM 1245 C GLU A 84 1.671 2.456 -4.335 1.00 0.00 C ATOM 1246 O GLU A 84 1.245 1.422 -4.849 1.00 0.00 O ATOM 1247 CB GLU A 84 0.748 4.635 -5.147 1.00 0.00 C ATOM 1248 CG GLU A 84 0.022 4.167 -6.397 1.00 0.00 C ATOM 1249 CD GLU A 84 0.879 3.268 -7.267 1.00 0.00 C ATOM 1250 OE1 GLU A 84 2.095 3.530 -7.373 1.00 0.00 O ATOM 1251 OE2 GLU A 84 0.334 2.302 -7.840 1.00 0.00 O ATOM 0 H GLU A 84 1.495 5.185 -2.851 1.00 0.00 H new ATOM 0 HA GLU A 84 -0.279 3.216 -3.901 1.00 0.00 H new ATOM 0 HB2 GLU A 84 0.293 5.562 -4.798 1.00 0.00 H new ATOM 0 HB3 GLU A 84 1.782 4.865 -5.402 1.00 0.00 H new ATOM 0 HG2 GLU A 84 -0.883 3.632 -6.108 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -0.292 5.035 -6.977 1.00 0.00 H new ATOM 1258 N GLN A 85 2.952 2.640 -4.034 1.00 0.00 N ATOM 1259 CA GLN A 85 3.954 1.613 -4.297 1.00 0.00 C ATOM 1260 C GLN A 85 3.669 0.355 -3.484 1.00 0.00 C ATOM 1261 O GLN A 85 3.905 -0.761 -3.947 1.00 0.00 O ATOM 1262 CB GLN A 85 5.352 2.140 -3.970 1.00 0.00 C ATOM 1263 CG GLN A 85 5.983 2.936 -5.101 1.00 0.00 C ATOM 1264 CD GLN A 85 7.497 2.925 -5.049 1.00 0.00 C ATOM 1265 OE1 GLN A 85 8.105 1.993 -4.523 1.00 0.00 O ATOM 1266 NE2 GLN A 85 8.116 3.965 -5.597 1.00 0.00 N ATOM 0 H GLN A 85 3.321 3.490 -3.608 1.00 0.00 H new ATOM 0 HA GLN A 85 3.908 1.358 -5.356 1.00 0.00 H new ATOM 0 HB2 GLN A 85 5.295 2.769 -3.082 1.00 0.00 H new ATOM 0 HB3 GLN A 85 6.000 1.299 -3.724 1.00 0.00 H new ATOM 0 HG2 GLN A 85 5.653 2.527 -6.056 1.00 0.00 H new ATOM 0 HG3 GLN A 85 5.629 3.966 -5.056 1.00 0.00 H new ATOM 0 HE21 GLN A 85 7.572 4.716 -6.022 1.00 0.00 H new ATOM 0 HE22 GLN A 85 9.135 4.013 -5.592 1.00 0.00 H new ATOM 1275 N ILE A 86 3.161 0.543 -2.270 1.00 0.00 N ATOM 1276 CA ILE A 86 2.843 -0.578 -1.394 1.00 0.00 C ATOM 1277 C ILE A 86 1.507 -1.210 -1.772 1.00 0.00 C ATOM 1278 O ILE A 86 1.343 -2.427 -1.696 1.00 0.00 O ATOM 1279 CB ILE A 86 2.792 -0.141 0.082 1.00 0.00 C ATOM 1280 CG1 ILE A 86 4.067 0.618 0.456 1.00 0.00 C ATOM 1281 CG2 ILE A 86 2.606 -1.351 0.986 1.00 0.00 C ATOM 1282 CD1 ILE A 86 3.930 1.445 1.715 1.00 0.00 C ATOM 0 H ILE A 86 2.961 1.460 -1.871 1.00 0.00 H new ATOM 0 HA ILE A 86 3.638 -1.313 -1.520 1.00 0.00 H new ATOM 0 HB ILE A 86 1.941 0.526 0.219 1.00 0.00 H new ATOM 0 HG12 ILE A 86 4.880 -0.096 0.587 1.00 0.00 H new ATOM 0 HG13 ILE A 86 4.347 1.272 -0.370 1.00 0.00 H new ATOM 0 HG21 ILE A 86 2.572 -1.026 2.026 1.00 0.00 H new ATOM 0 HG22 ILE A 86 1.673 -1.855 0.732 1.00 0.00 H new ATOM 0 HG23 ILE A 86 3.439 -2.040 0.848 1.00 0.00 H new ATOM 0 HD11 ILE A 86 4.871 1.955 1.919 1.00 0.00 H new ATOM 0 HD12 ILE A 86 3.139 2.183 1.581 1.00 0.00 H new ATOM 0 HD13 ILE A 86 3.681 0.794 2.553 1.00 0.00 H new ATOM 1294 N GLU A 87 0.558 -0.374 -2.181 1.00 0.00 N ATOM 1295 CA GLU A 87 -0.763 -0.851 -2.571 1.00 0.00 C ATOM 1296 C GLU A 87 -0.673 -1.764 -3.791 1.00 0.00 C ATOM 1297 O GLU A 87 -1.553 -2.590 -4.029 1.00 0.00 O ATOM 1298 CB GLU A 87 -1.688 0.328 -2.872 1.00 0.00 C ATOM 1299 CG GLU A 87 -2.387 0.883 -1.641 1.00 0.00 C ATOM 1300 CD GLU A 87 -3.722 1.524 -1.967 1.00 0.00 C ATOM 1301 OE1 GLU A 87 -3.736 2.727 -2.302 1.00 0.00 O ATOM 1302 OE2 GLU A 87 -4.753 0.823 -1.887 1.00 0.00 O ATOM 0 H GLU A 87 0.680 0.636 -2.251 1.00 0.00 H new ATOM 0 HA GLU A 87 -1.174 -1.423 -1.739 1.00 0.00 H new ATOM 0 HB2 GLU A 87 -1.108 1.124 -3.340 1.00 0.00 H new ATOM 0 HB3 GLU A 87 -2.440 0.014 -3.596 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -2.541 0.079 -0.922 1.00 0.00 H new ATOM 0 HG3 GLU A 87 -1.742 1.620 -1.163 1.00 0.00 H new ATOM 1309 N GLY A 88 0.400 -1.608 -4.562 1.00 0.00 N ATOM 1310 CA GLY A 88 0.586 -2.424 -5.747 1.00 0.00 C ATOM 1311 C GLY A 88 1.076 -3.821 -5.420 1.00 0.00 C ATOM 1312 O GLY A 88 0.562 -4.806 -5.951 1.00 0.00 O ATOM 0 H GLY A 88 1.143 -0.931 -4.387 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -0.357 -2.491 -6.289 1.00 0.00 H new ATOM 0 HA3 GLY A 88 1.301 -1.938 -6.410 1.00 0.00 H new ATOM 1316 N MET A 89 2.071 -3.907 -4.544 1.00 0.00 N ATOM 1317 CA MET A 89 2.630 -5.194 -4.147 1.00 0.00 C ATOM 1318 C MET A 89 1.592 -6.033 -3.408 1.00 0.00 C ATOM 1319 O MET A 89 1.522 -7.248 -3.585 1.00 0.00 O ATOM 1320 CB MET A 89 3.861 -4.989 -3.262 1.00 0.00 C ATOM 1321 CG MET A 89 3.624 -4.034 -2.104 1.00 0.00 C ATOM 1322 SD MET A 89 5.021 -3.961 -0.966 1.00 0.00 S ATOM 1323 CE MET A 89 5.934 -2.575 -1.638 1.00 0.00 C ATOM 0 H MET A 89 2.507 -3.101 -4.095 1.00 0.00 H new ATOM 0 HA MET A 89 2.926 -5.727 -5.050 1.00 0.00 H new ATOM 0 HB2 MET A 89 4.179 -5.954 -2.867 1.00 0.00 H new ATOM 0 HB3 MET A 89 4.679 -4.609 -3.874 1.00 0.00 H new ATOM 0 HG2 MET A 89 3.427 -3.036 -2.496 1.00 0.00 H new ATOM 0 HG3 MET A 89 2.732 -4.344 -1.559 1.00 0.00 H new ATOM 0 HE1 MET A 89 6.998 -2.812 -1.650 1.00 0.00 H new ATOM 0 HE2 MET A 89 5.595 -2.374 -2.654 1.00 0.00 H new ATOM 0 HE3 MET A 89 5.766 -1.694 -1.019 1.00 0.00 H new ATOM 1333 N VAL A 90 0.788 -5.375 -2.579 1.00 0.00 N ATOM 1334 CA VAL A 90 -0.246 -6.060 -1.813 1.00 0.00 C ATOM 1335 C VAL A 90 -1.225 -6.780 -2.733 1.00 0.00 C ATOM 1336 O VAL A 90 -1.345 -8.005 -2.695 1.00 0.00 O ATOM 1337 CB VAL A 90 -1.027 -5.077 -0.919 1.00 0.00 C ATOM 1338 CG1 VAL A 90 -2.277 -5.741 -0.361 1.00 0.00 C ATOM 1339 CG2 VAL A 90 -0.141 -4.560 0.204 1.00 0.00 C ATOM 0 H VAL A 90 0.833 -4.368 -2.421 1.00 0.00 H new ATOM 0 HA VAL A 90 0.260 -6.791 -1.182 1.00 0.00 H new ATOM 0 HB VAL A 90 -1.337 -4.227 -1.527 1.00 0.00 H new ATOM 0 HG11 VAL A 90 -2.816 -5.032 0.268 1.00 0.00 H new ATOM 0 HG12 VAL A 90 -2.919 -6.057 -1.183 1.00 0.00 H new ATOM 0 HG13 VAL A 90 -1.993 -6.610 0.233 1.00 0.00 H new ATOM 0 HG21 VAL A 90 -0.708 -3.867 0.825 1.00 0.00 H new ATOM 0 HG22 VAL A 90 0.201 -5.397 0.813 1.00 0.00 H new ATOM 0 HG23 VAL A 90 0.721 -4.045 -0.220 1.00 0.00 H new ATOM 1349 N LYS A 91 -1.924 -6.012 -3.563 1.00 0.00 N ATOM 1350 CA LYS A 91 -2.892 -6.575 -4.495 1.00 0.00 C ATOM 1351 C LYS A 91 -2.275 -7.717 -5.297 1.00 0.00 C ATOM 1352 O LYS A 91 -2.906 -8.753 -5.506 1.00 0.00 O ATOM 1353 CB LYS A 91 -3.406 -5.491 -5.446 1.00 0.00 C ATOM 1354 CG LYS A 91 -4.786 -5.780 -6.011 1.00 0.00 C ATOM 1355 CD LYS A 91 -5.108 -4.875 -7.186 1.00 0.00 C ATOM 1356 CE LYS A 91 -6.587 -4.926 -7.541 1.00 0.00 C ATOM 1357 NZ LYS A 91 -6.974 -6.246 -8.112 1.00 0.00 N ATOM 0 H LYS A 91 -1.837 -4.997 -3.608 1.00 0.00 H new ATOM 0 HA LYS A 91 -3.728 -6.969 -3.917 1.00 0.00 H new ATOM 0 HB2 LYS A 91 -3.432 -4.538 -4.917 1.00 0.00 H new ATOM 0 HB3 LYS A 91 -2.702 -5.379 -6.270 1.00 0.00 H new ATOM 0 HG2 LYS A 91 -4.840 -6.822 -6.328 1.00 0.00 H new ATOM 0 HG3 LYS A 91 -5.535 -5.645 -5.231 1.00 0.00 H new ATOM 0 HD2 LYS A 91 -4.826 -3.850 -6.945 1.00 0.00 H new ATOM 0 HD3 LYS A 91 -4.515 -5.174 -8.050 1.00 0.00 H new ATOM 0 HE2 LYS A 91 -7.182 -4.727 -6.649 1.00 0.00 H new ATOM 0 HE3 LYS A 91 -6.816 -4.138 -8.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 -7.988 -6.241 -8.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 -6.425 -6.425 -8.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 -6.779 -6.995 -7.417 1.00 0.00 H new ATOM 1371 N ASP A 92 -1.039 -7.521 -5.741 1.00 0.00 N ATOM 1372 CA ASP A 92 -0.335 -8.536 -6.517 1.00 0.00 C ATOM 1373 C ASP A 92 -0.042 -9.766 -5.663 1.00 0.00 C ATOM 1374 O ASP A 92 -0.187 -10.901 -6.120 1.00 0.00 O ATOM 1375 CB ASP A 92 0.968 -7.967 -7.078 1.00 0.00 C ATOM 1376 CG ASP A 92 1.458 -8.730 -8.293 1.00 0.00 C ATOM 1377 OD1 ASP A 92 1.280 -9.966 -8.330 1.00 0.00 O ATOM 1378 OD2 ASP A 92 2.019 -8.092 -9.208 1.00 0.00 O ATOM 0 H ASP A 92 -0.503 -6.669 -5.577 1.00 0.00 H new ATOM 0 HA ASP A 92 -0.977 -8.835 -7.345 1.00 0.00 H new ATOM 0 HB2 ASP A 92 0.819 -6.921 -7.346 1.00 0.00 H new ATOM 0 HB3 ASP A 92 1.735 -7.992 -6.304 1.00 0.00 H new ATOM 1383 N LEU A 93 0.372 -9.533 -4.423 1.00 0.00 N ATOM 1384 CA LEU A 93 0.688 -10.622 -3.505 1.00 0.00 C ATOM 1385 C LEU A 93 -0.556 -11.449 -3.193 1.00 0.00 C ATOM 1386 O LEU A 93 -0.487 -12.673 -3.076 1.00 0.00 O ATOM 1387 CB LEU A 93 1.285 -10.068 -2.210 1.00 0.00 C ATOM 1388 CG LEU A 93 2.746 -9.627 -2.280 1.00 0.00 C ATOM 1389 CD1 LEU A 93 3.052 -8.619 -1.182 1.00 0.00 C ATOM 1390 CD2 LEU A 93 3.672 -10.830 -2.176 1.00 0.00 C ATOM 0 H LEU A 93 0.497 -8.600 -4.030 1.00 0.00 H new ATOM 0 HA LEU A 93 1.421 -11.269 -3.987 1.00 0.00 H new ATOM 0 HB2 LEU A 93 0.684 -9.216 -1.892 1.00 0.00 H new ATOM 0 HB3 LEU A 93 1.193 -10.830 -1.436 1.00 0.00 H new ATOM 0 HG LEU A 93 2.915 -9.146 -3.244 1.00 0.00 H new ATOM 0 HD11 LEU A 93 4.097 -8.316 -1.247 1.00 0.00 H new ATOM 0 HD12 LEU A 93 2.412 -7.745 -1.302 1.00 0.00 H new ATOM 0 HD13 LEU A 93 2.866 -9.073 -0.209 1.00 0.00 H new ATOM 0 HD21 LEU A 93 4.709 -10.497 -2.228 1.00 0.00 H new ATOM 0 HD22 LEU A 93 3.501 -11.339 -1.228 1.00 0.00 H new ATOM 0 HD23 LEU A 93 3.470 -11.517 -2.998 1.00 0.00 H new ATOM 1402 N ILE A 94 -1.692 -10.772 -3.061 1.00 0.00 N ATOM 1403 CA ILE A 94 -2.951 -11.443 -2.766 1.00 0.00 C ATOM 1404 C ILE A 94 -3.500 -12.150 -4.001 1.00 0.00 C ATOM 1405 O ILE A 94 -3.916 -13.306 -3.934 1.00 0.00 O ATOM 1406 CB ILE A 94 -4.008 -10.454 -2.242 1.00 0.00 C ATOM 1407 CG1 ILE A 94 -3.561 -9.856 -0.907 1.00 0.00 C ATOM 1408 CG2 ILE A 94 -5.355 -11.146 -2.094 1.00 0.00 C ATOM 1409 CD1 ILE A 94 -4.329 -8.613 -0.515 1.00 0.00 C ATOM 0 H ILE A 94 -1.766 -9.759 -3.154 1.00 0.00 H new ATOM 0 HA ILE A 94 -2.741 -12.180 -1.991 1.00 0.00 H new ATOM 0 HB ILE A 94 -4.115 -9.644 -2.964 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -3.676 -10.606 -0.125 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -2.499 -9.615 -0.963 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -6.091 -10.433 -1.723 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -5.676 -11.528 -3.063 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -5.264 -11.973 -1.390 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -3.959 -8.243 0.441 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -4.193 -7.846 -1.277 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -5.389 -8.853 -0.426 1.00 0.00 H new ATOM 1421 N ASN A 95 -3.496 -11.447 -5.129 1.00 0.00 N ATOM 1422 CA ASN A 95 -3.991 -12.008 -6.381 1.00 0.00 C ATOM 1423 C ASN A 95 -3.391 -13.387 -6.636 1.00 0.00 C ATOM 1424 O ASN A 95 -4.087 -14.309 -7.061 1.00 0.00 O ATOM 1425 CB ASN A 95 -3.664 -11.073 -7.547 1.00 0.00 C ATOM 1426 CG ASN A 95 -4.352 -9.728 -7.422 1.00 0.00 C ATOM 1427 OD1 ASN A 95 -5.249 -9.552 -6.595 1.00 0.00 O ATOM 1428 ND2 ASN A 95 -3.936 -8.771 -8.243 1.00 0.00 N ATOM 0 H ASN A 95 -3.156 -10.488 -5.202 1.00 0.00 H new ATOM 0 HA ASN A 95 -5.073 -12.113 -6.300 1.00 0.00 H new ATOM 0 HB2 ASN A 95 -2.586 -10.923 -7.597 1.00 0.00 H new ATOM 0 HB3 ASN A 95 -3.964 -11.545 -8.483 1.00 0.00 H new ATOM 0 HD21 ASN A 95 -4.362 -7.845 -8.205 1.00 0.00 H new ATOM 0 HD22 ASN A 95 -3.190 -8.962 -8.912 1.00 0.00 H new