USER MOD reduce.3.24.130724 H: found=0, std=0, add=506, rem=0, adj=14 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 30 SER OG : rot 140:sc= 0 USER MOD Set 1.2: A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 33:sc= 0.0479 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -110:sc= 0.49 USER MOD Single : A 38 HIS :FLIP no HD1:sc= -2.31! C(o=-3.5!,f=-2.3!) USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ -171:sc=-0.00147 (180deg=-0.0892) 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) USER MOD Single : A 55 GLN : amide:sc= -0.0241 X(o=-0.024,f=-0.024) USER MOD Single : A 56 MET CE :methyl 170:sc= -2! (180deg=-2.43!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 HIS : no HD1:sc= -0.0458 X(o=-0.046,f=-0.17) USER MOD Single : A 64 THR OG1 : rot -86:sc= 1.4 USER MOD Single : A 69 LYS NZ :NH3+ -143:sc= -0.617 (180deg=-2.42!) 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= -0.226 K(o=-0.23,f=-1.8) USER MOD Single : A 85 GLN : amide:sc= -0.127 K(o=-0.13,f=-2.1!) USER MOD Single : A 89 MET CE :methyl -119:sc= -1.29 (180deg=-5.48!) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 ASN : amide:sc= -0.301 K(o=-0.3,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 357 N THR A 27 0.593 15.397 5.929 1.00 0.00 N ATOM 358 CA THR A 27 -0.452 14.464 5.528 1.00 0.00 C ATOM 359 C THR A 27 -0.192 13.072 6.096 1.00 0.00 C ATOM 360 O THR A 27 0.858 12.479 5.855 1.00 0.00 O ATOM 361 CB THR A 27 -0.561 14.368 3.994 1.00 0.00 C ATOM 362 OG1 THR A 27 -0.880 15.651 3.445 1.00 0.00 O ATOM 363 CG2 THR A 27 -1.625 13.358 3.590 1.00 0.00 C ATOM 0 HA THR A 27 -1.390 14.848 5.928 1.00 0.00 H new ATOM 0 HB THR A 27 0.400 14.035 3.603 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.463 16.352 3.988 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.684 13.307 2.503 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.364 12.376 3.986 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.590 13.666 3.992 1.00 0.00 H new ATOM 371 N VAL A 28 -1.159 12.557 6.850 1.00 0.00 N ATOM 372 CA VAL A 28 -1.035 11.234 7.450 1.00 0.00 C ATOM 373 C VAL A 28 -2.219 10.348 7.077 1.00 0.00 C ATOM 374 O VAL A 28 -3.337 10.558 7.546 1.00 0.00 O ATOM 375 CB VAL A 28 -0.938 11.321 8.985 1.00 0.00 C ATOM 376 CG1 VAL A 28 -0.807 9.931 9.591 1.00 0.00 C ATOM 377 CG2 VAL A 28 0.232 12.202 9.395 1.00 0.00 C ATOM 0 H VAL A 28 -2.035 13.035 7.059 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.118 10.794 7.059 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.854 11.773 9.365 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.740 10.012 10.676 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.680 9.334 9.325 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.092 9.450 9.207 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.286 12.253 10.482 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.159 11.781 9.005 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.091 13.205 8.992 1.00 0.00 H new ATOM 387 N SER A 29 -1.965 9.357 6.227 1.00 0.00 N ATOM 388 CA SER A 29 -3.010 8.441 5.788 1.00 0.00 C ATOM 389 C SER A 29 -2.542 6.993 5.889 1.00 0.00 C ATOM 390 O SER A 29 -1.342 6.716 5.904 1.00 0.00 O ATOM 391 CB SER A 29 -3.421 8.756 4.348 1.00 0.00 C ATOM 392 OG SER A 29 -4.338 9.835 4.304 1.00 0.00 O ATOM 0 H SER A 29 -1.045 9.169 5.829 1.00 0.00 H new ATOM 0 HA SER A 29 -3.872 8.572 6.442 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.537 9.002 3.760 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.871 7.873 3.894 1.00 0.00 H new ATOM 0 HG SER A 29 -4.584 10.018 3.373 1.00 0.00 H new ATOM 398 N SER A 30 -3.497 6.072 5.959 1.00 0.00 N ATOM 399 CA SER A 30 -3.184 4.651 6.063 1.00 0.00 C ATOM 400 C SER A 30 -3.628 3.903 4.810 1.00 0.00 C ATOM 401 O SER A 30 -4.538 4.338 4.104 1.00 0.00 O ATOM 402 CB SER A 30 -3.857 4.047 7.297 1.00 0.00 C ATOM 403 OG SER A 30 -3.378 4.652 8.486 1.00 0.00 O ATOM 0 H SER A 30 -4.495 6.284 5.946 1.00 0.00 H new ATOM 0 HA SER A 30 -2.103 4.549 6.161 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.937 4.179 7.228 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.668 2.974 7.330 1.00 0.00 H new ATOM 0 HG SER A 30 -4.123 4.786 9.108 1.00 0.00 H new ATOM 409 N VAL A 31 -2.979 2.775 4.541 1.00 0.00 N ATOM 410 CA VAL A 31 -3.308 1.964 3.374 1.00 0.00 C ATOM 411 C VAL A 31 -3.819 0.588 3.786 1.00 0.00 C ATOM 412 O VAL A 31 -3.145 -0.144 4.511 1.00 0.00 O ATOM 413 CB VAL A 31 -2.088 1.790 2.449 1.00 0.00 C ATOM 414 CG1 VAL A 31 -2.413 0.838 1.309 1.00 0.00 C ATOM 415 CG2 VAL A 31 -1.631 3.139 1.913 1.00 0.00 C ATOM 0 H VAL A 31 -2.223 2.402 5.115 1.00 0.00 H new ATOM 0 HA VAL A 31 -4.093 2.493 2.833 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.272 1.358 3.029 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.539 0.728 0.667 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.690 -0.135 1.715 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.243 1.238 0.727 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.769 2.998 1.261 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.441 3.599 1.348 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.355 3.787 2.745 1.00 0.00 H new ATOM 425 N ALA A 32 -5.013 0.242 3.319 1.00 0.00 N ATOM 426 CA ALA A 32 -5.614 -1.047 3.637 1.00 0.00 C ATOM 427 C ALA A 32 -4.703 -2.196 3.217 1.00 0.00 C ATOM 428 O ALA A 32 -4.536 -2.465 2.028 1.00 0.00 O ATOM 429 CB ALA A 32 -6.974 -1.176 2.966 1.00 0.00 C ATOM 0 H ALA A 32 -5.584 0.837 2.719 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.748 -1.101 4.717 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.411 -2.144 3.212 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.631 -0.381 3.319 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.856 -1.096 1.885 1.00 0.00 H new ATOM 435 N ALA A 33 -4.115 -2.869 4.201 1.00 0.00 N ATOM 436 CA ALA A 33 -3.222 -3.989 3.933 1.00 0.00 C ATOM 437 C ALA A 33 -3.372 -5.076 4.991 1.00 0.00 C ATOM 438 O ALA A 33 -3.521 -4.801 6.182 1.00 0.00 O ATOM 439 CB ALA A 33 -1.779 -3.510 3.867 1.00 0.00 C ATOM 0 H ALA A 33 -4.241 -2.658 5.191 1.00 0.00 H new ATOM 0 HA ALA A 33 -3.496 -4.417 2.969 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.123 -4.357 3.666 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -1.676 -2.774 3.069 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.503 -3.055 4.818 1.00 0.00 H new ATOM 445 N PRO A 34 -3.334 -6.342 4.549 1.00 0.00 N ATOM 446 CA PRO A 34 -3.465 -7.497 5.444 1.00 0.00 C ATOM 447 C PRO A 34 -2.248 -7.672 6.346 1.00 0.00 C ATOM 448 O PRO A 34 -1.259 -6.952 6.217 1.00 0.00 O ATOM 449 CB PRO A 34 -3.590 -8.680 4.480 1.00 0.00 C ATOM 450 CG PRO A 34 -2.914 -8.225 3.232 1.00 0.00 C ATOM 451 CD PRO A 34 -3.161 -6.744 3.144 1.00 0.00 C ATOM 0 HA PRO A 34 -4.310 -7.392 6.124 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.114 -9.573 4.885 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.634 -8.932 4.295 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.846 -8.441 3.265 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.317 -8.740 2.360 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.324 -6.224 2.678 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.047 -6.519 2.550 1.00 0.00 H new ATOM 459 N SER A 35 -2.329 -8.634 7.259 1.00 0.00 N ATOM 460 CA SER A 35 -1.234 -8.901 8.186 1.00 0.00 C ATOM 461 C SER A 35 -0.743 -10.339 8.045 1.00 0.00 C ATOM 462 O SER A 35 0.363 -10.672 8.471 1.00 0.00 O ATOM 463 CB SER A 35 -1.682 -8.642 9.625 1.00 0.00 C ATOM 464 OG SER A 35 -2.646 -9.596 10.039 1.00 0.00 O ATOM 0 H SER A 35 -3.140 -9.241 7.377 1.00 0.00 H new ATOM 0 HA SER A 35 -0.411 -8.228 7.943 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.819 -8.680 10.290 1.00 0.00 H new ATOM 0 HB3 SER A 35 -2.101 -7.639 9.704 1.00 0.00 H new ATOM 0 HG SER A 35 -3.519 -9.160 10.131 1.00 0.00 H new ATOM 470 N TRP A 36 -1.571 -11.184 7.445 1.00 0.00 N ATOM 471 CA TRP A 36 -1.222 -12.587 7.248 1.00 0.00 C ATOM 472 C TRP A 36 -0.011 -12.723 6.331 1.00 0.00 C ATOM 473 O TRP A 36 0.582 -13.796 6.224 1.00 0.00 O ATOM 474 CB TRP A 36 -2.409 -13.353 6.662 1.00 0.00 C ATOM 475 CG TRP A 36 -2.940 -12.748 5.397 1.00 0.00 C ATOM 476 CD1 TRP A 36 -3.853 -11.739 5.292 1.00 0.00 C ATOM 477 CD2 TRP A 36 -2.589 -13.117 4.058 1.00 0.00 C ATOM 478 NE1 TRP A 36 -4.093 -11.458 3.968 1.00 0.00 N ATOM 479 CE2 TRP A 36 -3.329 -12.288 3.191 1.00 0.00 C ATOM 480 CE3 TRP A 36 -1.723 -14.065 3.508 1.00 0.00 C ATOM 481 CZ2 TRP A 36 -3.227 -12.382 1.806 1.00 0.00 C ATOM 482 CZ3 TRP A 36 -1.623 -14.157 2.133 1.00 0.00 C ATOM 483 CH2 TRP A 36 -2.371 -13.319 1.294 1.00 0.00 C ATOM 0 H TRP A 36 -2.489 -10.923 7.086 1.00 0.00 H new ATOM 0 HA TRP A 36 -0.969 -13.012 8.219 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -2.107 -14.382 6.466 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -3.209 -13.391 7.402 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -4.318 -11.235 6.126 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -4.736 -10.747 3.620 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -1.142 -14.714 4.146 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -3.803 -11.738 1.158 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -0.957 -14.887 1.697 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -2.270 -13.415 0.223 1.00 0.00 H new ATOM 494 N LEU A 37 0.351 -11.628 5.671 1.00 0.00 N ATOM 495 CA LEU A 37 1.493 -11.624 4.762 1.00 0.00 C ATOM 496 C LEU A 37 2.552 -10.629 5.223 1.00 0.00 C ATOM 497 O LEU A 37 3.309 -10.093 4.413 1.00 0.00 O ATOM 498 CB LEU A 37 1.037 -11.282 3.342 1.00 0.00 C ATOM 499 CG LEU A 37 -0.019 -10.184 3.222 1.00 0.00 C ATOM 500 CD1 LEU A 37 0.635 -8.811 3.234 1.00 0.00 C ATOM 501 CD2 LEU A 37 -0.844 -10.373 1.957 1.00 0.00 C ATOM 0 H LEU A 37 -0.129 -10.732 5.748 1.00 0.00 H new ATOM 0 HA LEU A 37 1.933 -12.621 4.765 1.00 0.00 H new ATOM 0 HB2 LEU A 37 1.911 -10.982 2.764 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.644 -12.188 2.880 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.687 -10.253 4.081 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.132 -8.042 3.148 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.181 -8.676 4.168 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.326 -8.730 2.395 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.591 -9.582 1.888 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.190 -10.331 1.086 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.343 -11.341 1.989 1.00 0.00 H new ATOM 513 N HIS A 38 2.601 -10.387 6.528 1.00 0.00 N ATOM 514 CA HIS A 38 3.571 -9.457 7.098 1.00 0.00 C ATOM 515 C HIS A 38 4.996 -9.945 6.858 1.00 0.00 C ATOM 516 O HIS A 38 5.928 -9.146 6.763 1.00 0.00 O ATOM 517 CB HIS A 38 3.324 -9.285 8.597 1.00 0.00 C ATOM 518 CG HIS A 38 2.377 -8.170 8.923 1.00 0.00 C ATOM 519 ND1 HIS A 38 1.725 -7.298 8.119 1.00 0.00 N flip ATOM 520 CD2 HIS A 38 2.006 -7.851 10.213 1.00 0.00 C flip ATOM 521 CE1 HIS A 38 0.980 -6.477 8.929 1.00 0.00 C flip ATOM 522 NE2 HIS A 38 1.166 -6.832 10.187 1.00 0.00 N flip ATOM 0 H HIS A 38 1.981 -10.821 7.212 1.00 0.00 H new ATOM 0 HA HIS A 38 3.448 -8.493 6.604 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.928 -10.217 9.001 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.276 -9.100 9.095 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.349 -8.355 11.104 1.00 0.00 H new ATOM 0 HE1 HIS A 38 0.345 -5.671 8.592 1.00 0.00 H new ATOM 0 HE2 HIS A 38 0.734 -6.394 11.001 1.00 0.00 H new ATOM 530 N ARG A 39 5.159 -11.261 6.763 1.00 0.00 N ATOM 531 CA ARG A 39 6.471 -11.854 6.536 1.00 0.00 C ATOM 532 C ARG A 39 6.872 -11.743 5.068 1.00 0.00 C ATOM 533 O ARG A 39 8.056 -11.773 4.734 1.00 0.00 O ATOM 534 CB ARG A 39 6.470 -13.322 6.967 1.00 0.00 C ATOM 535 CG ARG A 39 7.511 -14.167 6.248 1.00 0.00 C ATOM 536 CD ARG A 39 7.981 -15.325 7.114 1.00 0.00 C ATOM 537 NE ARG A 39 7.093 -16.480 7.013 1.00 0.00 N ATOM 538 CZ ARG A 39 7.360 -17.662 7.557 1.00 0.00 C ATOM 539 NH1 ARG A 39 8.483 -17.844 8.238 1.00 0.00 N ATOM 540 NH2 ARG A 39 6.503 -18.665 7.422 1.00 0.00 N ATOM 0 H ARG A 39 4.398 -11.936 6.840 1.00 0.00 H new ATOM 0 HA ARG A 39 7.199 -11.306 7.135 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.648 -13.377 8.041 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.482 -13.745 6.785 1.00 0.00 H new ATOM 0 HG2 ARG A 39 7.090 -14.553 5.319 1.00 0.00 H new ATOM 0 HG3 ARG A 39 8.363 -13.544 5.977 1.00 0.00 H new ATOM 0 HD2 ARG A 39 8.988 -15.615 6.816 1.00 0.00 H new ATOM 0 HD3 ARG A 39 8.037 -15.001 8.153 1.00 0.00 H new ATOM 0 HE ARG A 39 6.220 -16.373 6.496 1.00 0.00 H new ATOM 0 HH11 ARG A 39 9.145 -17.075 8.345 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.685 -18.753 8.655 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.637 -18.529 6.900 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.710 -19.572 7.840 1.00 0.00 H new ATOM 554 N PHE A 40 5.877 -11.616 4.196 1.00 0.00 N ATOM 555 CA PHE A 40 6.125 -11.501 2.764 1.00 0.00 C ATOM 556 C PHE A 40 6.258 -10.039 2.350 1.00 0.00 C ATOM 557 O PHE A 40 7.029 -9.705 1.450 1.00 0.00 O ATOM 558 CB PHE A 40 4.997 -12.168 1.974 1.00 0.00 C ATOM 559 CG PHE A 40 4.920 -13.654 2.176 1.00 0.00 C ATOM 560 CD1 PHE A 40 5.901 -14.487 1.662 1.00 0.00 C ATOM 561 CD2 PHE A 40 3.868 -14.219 2.879 1.00 0.00 C ATOM 562 CE1 PHE A 40 5.833 -15.855 1.845 1.00 0.00 C ATOM 563 CE2 PHE A 40 3.795 -15.586 3.065 1.00 0.00 C ATOM 564 CZ PHE A 40 4.780 -16.405 2.548 1.00 0.00 C ATOM 0 H PHE A 40 4.891 -11.590 4.456 1.00 0.00 H new ATOM 0 HA PHE A 40 7.063 -12.009 2.541 1.00 0.00 H new ATOM 0 HB2 PHE A 40 4.047 -11.720 2.265 1.00 0.00 H new ATOM 0 HB3 PHE A 40 5.136 -11.960 0.913 1.00 0.00 H new ATOM 0 HD1 PHE A 40 6.728 -14.062 1.112 1.00 0.00 H new ATOM 0 HD2 PHE A 40 3.096 -13.583 3.286 1.00 0.00 H new ATOM 0 HE1 PHE A 40 6.603 -16.493 1.438 1.00 0.00 H new ATOM 0 HE2 PHE A 40 2.969 -16.014 3.614 1.00 0.00 H new ATOM 0 HZ PHE A 40 4.726 -17.474 2.694 1.00 0.00 H new ATOM 574 N ILE A 41 5.498 -9.173 3.011 1.00 0.00 N ATOM 575 CA ILE A 41 5.529 -7.746 2.712 1.00 0.00 C ATOM 576 C ILE A 41 6.878 -7.137 3.080 1.00 0.00 C ATOM 577 O ILE A 41 7.318 -6.163 2.470 1.00 0.00 O ATOM 578 CB ILE A 41 4.415 -6.990 3.459 1.00 0.00 C ATOM 579 CG1 ILE A 41 4.038 -5.714 2.701 1.00 0.00 C ATOM 580 CG2 ILE A 41 4.859 -6.658 4.877 1.00 0.00 C ATOM 581 CD1 ILE A 41 2.684 -5.162 3.086 1.00 0.00 C ATOM 0 H ILE A 41 4.853 -9.434 3.757 1.00 0.00 H new ATOM 0 HA ILE A 41 5.368 -7.644 1.639 1.00 0.00 H new ATOM 0 HB ILE A 41 3.535 -7.631 3.515 1.00 0.00 H new ATOM 0 HG12 ILE A 41 4.797 -4.954 2.885 1.00 0.00 H new ATOM 0 HG13 ILE A 41 4.046 -5.921 1.631 1.00 0.00 H new ATOM 0 HG21 ILE A 41 4.061 -6.124 5.392 1.00 0.00 H new ATOM 0 HG22 ILE A 41 5.084 -7.580 5.413 1.00 0.00 H new ATOM 0 HG23 ILE A 41 5.751 -6.032 4.842 1.00 0.00 H new ATOM 0 HD11 ILE A 41 2.482 -4.259 2.510 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.915 -5.905 2.876 1.00 0.00 H new ATOM 0 HD13 ILE A 41 2.677 -4.924 4.150 1.00 0.00 H new ATOM 593 N ILE A 42 7.530 -7.719 4.083 1.00 0.00 N ATOM 594 CA ILE A 42 8.829 -7.235 4.530 1.00 0.00 C ATOM 595 C ILE A 42 9.958 -7.862 3.720 1.00 0.00 C ATOM 596 O ILE A 42 10.827 -7.163 3.200 1.00 0.00 O ATOM 597 CB ILE A 42 9.057 -7.534 6.024 1.00 0.00 C ATOM 598 CG1 ILE A 42 8.074 -6.734 6.882 1.00 0.00 C ATOM 599 CG2 ILE A 42 10.492 -7.215 6.416 1.00 0.00 C ATOM 600 CD1 ILE A 42 8.174 -7.040 8.360 1.00 0.00 C ATOM 0 H ILE A 42 7.179 -8.525 4.600 1.00 0.00 H new ATOM 0 HA ILE A 42 8.833 -6.156 4.379 1.00 0.00 H new ATOM 0 HB ILE A 42 8.882 -8.596 6.198 1.00 0.00 H new ATOM 0 HG12 ILE A 42 8.252 -5.670 6.727 1.00 0.00 H new ATOM 0 HG13 ILE A 42 7.058 -6.940 6.544 1.00 0.00 H new ATOM 0 HG21 ILE A 42 10.637 -7.432 7.474 1.00 0.00 H new ATOM 0 HG22 ILE A 42 11.175 -7.824 5.824 1.00 0.00 H new ATOM 0 HG23 ILE A 42 10.694 -6.160 6.231 1.00 0.00 H new ATOM 0 HD11 ILE A 42 7.449 -6.437 8.906 1.00 0.00 H new ATOM 0 HD12 ILE A 42 7.967 -8.097 8.528 1.00 0.00 H new ATOM 0 HD13 ILE A 42 9.179 -6.807 8.713 1.00 0.00 H new ATOM 612 N GLY A 43 9.939 -9.188 3.616 1.00 0.00 N ATOM 613 CA GLY A 43 10.966 -9.888 2.866 1.00 0.00 C ATOM 614 C GLY A 43 11.850 -10.742 3.752 1.00 0.00 C ATOM 615 O GLY A 43 11.883 -10.561 4.969 1.00 0.00 O ATOM 0 H GLY A 43 9.231 -9.789 4.038 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.495 -10.519 2.112 1.00 0.00 H new ATOM 0 HA3 GLY A 43 11.582 -9.162 2.335 1.00 0.00 H new ATOM 687 N ASN A 48 12.594 -5.170 0.641 1.00 0.00 N ATOM 688 CA ASN A 48 11.444 -4.499 0.044 1.00 0.00 C ATOM 689 C ASN A 48 11.168 -3.170 0.741 1.00 0.00 C ATOM 690 O ASN A 48 10.938 -2.150 0.088 1.00 0.00 O ATOM 691 CB ASN A 48 10.206 -5.396 0.123 1.00 0.00 C ATOM 692 CG ASN A 48 10.325 -6.623 -0.759 1.00 0.00 C ATOM 693 OD1 ASN A 48 10.262 -6.531 -1.985 1.00 0.00 O ATOM 694 ND2 ASN A 48 10.499 -7.784 -0.136 1.00 0.00 N ATOM 0 HA ASN A 48 11.674 -4.300 -1.003 1.00 0.00 H new ATOM 0 HB2 ASN A 48 10.052 -5.708 1.156 1.00 0.00 H new ATOM 0 HB3 ASN A 48 9.326 -4.824 -0.172 1.00 0.00 H new ATOM 0 HD21 ASN A 48 10.586 -8.645 -0.676 1.00 0.00 H new ATOM 0 HD22 ASN A 48 10.545 -7.814 0.882 1.00 0.00 H new ATOM 701 N LEU A 49 11.192 -3.188 2.068 1.00 0.00 N ATOM 702 CA LEU A 49 10.945 -1.984 2.855 1.00 0.00 C ATOM 703 C LEU A 49 12.113 -1.010 2.739 1.00 0.00 C ATOM 704 O LEU A 49 11.931 0.151 2.373 1.00 0.00 O ATOM 705 CB LEU A 49 10.712 -2.348 4.322 1.00 0.00 C ATOM 706 CG LEU A 49 9.290 -2.772 4.692 1.00 0.00 C ATOM 707 CD1 LEU A 49 9.304 -3.676 5.915 1.00 0.00 C ATOM 708 CD2 LEU A 49 8.417 -1.551 4.938 1.00 0.00 C ATOM 0 H LEU A 49 11.380 -4.023 2.623 1.00 0.00 H new ATOM 0 HA LEU A 49 10.051 -1.499 2.462 1.00 0.00 H new ATOM 0 HB2 LEU A 49 11.391 -3.158 4.587 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.985 -1.490 4.936 1.00 0.00 H new ATOM 0 HG LEU A 49 8.869 -3.332 3.857 1.00 0.00 H new ATOM 0 HD11 LEU A 49 8.284 -3.968 6.164 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.894 -4.567 5.702 1.00 0.00 H new ATOM 0 HD13 LEU A 49 9.744 -3.142 6.757 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.409 -1.871 5.200 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.835 -0.964 5.755 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.381 -0.942 4.035 1.00 0.00 H new ATOM 720 N ALA A 50 13.311 -1.491 3.052 1.00 0.00 N ATOM 721 CA ALA A 50 14.509 -0.663 2.980 1.00 0.00 C ATOM 722 C ALA A 50 14.542 0.143 1.685 1.00 0.00 C ATOM 723 O ALA A 50 14.883 1.326 1.687 1.00 0.00 O ATOM 724 CB ALA A 50 15.756 -1.528 3.096 1.00 0.00 C ATOM 0 H ALA A 50 13.478 -2.450 3.358 1.00 0.00 H new ATOM 0 HA ALA A 50 14.487 0.038 3.814 1.00 0.00 H new ATOM 0 HB1 ALA A 50 16.643 -0.897 3.041 1.00 0.00 H new ATOM 0 HB2 ALA A 50 15.745 -2.056 4.050 1.00 0.00 H new ATOM 0 HB3 ALA A 50 15.774 -2.251 2.281 1.00 0.00 H new ATOM 730 N LYS A 51 14.185 -0.504 0.581 1.00 0.00 N ATOM 731 CA LYS A 51 14.172 0.154 -0.720 1.00 0.00 C ATOM 732 C LYS A 51 13.216 1.341 -0.722 1.00 0.00 C ATOM 733 O LYS A 51 13.609 2.466 -1.029 1.00 0.00 O ATOM 734 CB LYS A 51 13.770 -0.841 -1.812 1.00 0.00 C ATOM 735 CG LYS A 51 14.946 -1.576 -2.430 1.00 0.00 C ATOM 736 CD LYS A 51 15.650 -0.724 -3.473 1.00 0.00 C ATOM 737 CE LYS A 51 16.799 -1.478 -4.125 1.00 0.00 C ATOM 738 NZ LYS A 51 17.894 -1.765 -3.158 1.00 0.00 N ATOM 0 H LYS A 51 13.901 -1.483 0.561 1.00 0.00 H new ATOM 0 HA LYS A 51 15.178 0.522 -0.923 1.00 0.00 H new ATOM 0 HB2 LYS A 51 13.078 -1.570 -1.390 1.00 0.00 H new ATOM 0 HB3 LYS A 51 13.233 -0.308 -2.597 1.00 0.00 H new ATOM 0 HG2 LYS A 51 15.653 -1.855 -1.649 1.00 0.00 H new ATOM 0 HG3 LYS A 51 14.597 -2.501 -2.889 1.00 0.00 H new ATOM 0 HD2 LYS A 51 14.935 -0.417 -4.236 1.00 0.00 H new ATOM 0 HD3 LYS A 51 16.028 0.185 -3.006 1.00 0.00 H new ATOM 0 HE2 LYS A 51 16.428 -2.414 -4.542 1.00 0.00 H new ATOM 0 HE3 LYS A 51 17.193 -0.892 -4.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 18.718 -2.141 -3.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 18.161 -0.889 -2.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 17.568 -2.466 -2.463 1.00 0.00 H new ATOM 752 N ILE A 52 11.959 1.083 -0.374 1.00 0.00 N ATOM 753 CA ILE A 52 10.948 2.132 -0.333 1.00 0.00 C ATOM 754 C ILE A 52 11.404 3.302 0.532 1.00 0.00 C ATOM 755 O ILE A 52 11.511 4.434 0.059 1.00 0.00 O ATOM 756 CB ILE A 52 9.607 1.600 0.209 1.00 0.00 C ATOM 757 CG1 ILE A 52 9.082 0.475 -0.685 1.00 0.00 C ATOM 758 CG2 ILE A 52 8.590 2.728 0.304 1.00 0.00 C ATOM 759 CD1 ILE A 52 8.039 -0.392 -0.014 1.00 0.00 C ATOM 0 H ILE A 52 11.617 0.157 -0.117 1.00 0.00 H new ATOM 0 HA ILE A 52 10.807 2.475 -1.358 1.00 0.00 H new ATOM 0 HB ILE A 52 9.769 1.198 1.209 1.00 0.00 H new ATOM 0 HG12 ILE A 52 8.655 0.909 -1.589 1.00 0.00 H new ATOM 0 HG13 ILE A 52 9.918 -0.151 -0.996 1.00 0.00 H new ATOM 0 HG21 ILE A 52 7.648 2.337 0.688 1.00 0.00 H new ATOM 0 HG22 ILE A 52 8.964 3.500 0.977 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.428 3.157 -0.685 1.00 0.00 H new ATOM 0 HD11 ILE A 52 7.712 -1.168 -0.705 1.00 0.00 H new ATOM 0 HD12 ILE A 52 8.468 -0.855 0.875 1.00 0.00 H new ATOM 0 HD13 ILE A 52 7.185 0.222 0.273 1.00 0.00 H new ATOM 771 N THR A 53 11.675 3.022 1.803 1.00 0.00 N ATOM 772 CA THR A 53 12.120 4.050 2.735 1.00 0.00 C ATOM 773 C THR A 53 13.333 4.795 2.190 1.00 0.00 C ATOM 774 O THR A 53 13.434 6.015 2.322 1.00 0.00 O ATOM 775 CB THR A 53 12.475 3.448 4.107 1.00 0.00 C ATOM 776 OG1 THR A 53 12.932 4.479 4.990 1.00 0.00 O ATOM 777 CG2 THR A 53 13.549 2.380 3.969 1.00 0.00 C ATOM 0 H THR A 53 11.594 2.091 2.211 1.00 0.00 H new ATOM 0 HA THR A 53 11.292 4.748 2.857 1.00 0.00 H new ATOM 0 HB THR A 53 11.578 2.987 4.519 1.00 0.00 H new ATOM 0 HG1 THR A 53 13.154 4.089 5.861 1.00 0.00 H new ATOM 0 HG21 THR A 53 13.783 1.970 4.951 1.00 0.00 H new ATOM 0 HG22 THR A 53 13.188 1.583 3.319 1.00 0.00 H new ATOM 0 HG23 THR A 53 14.447 2.821 3.537 1.00 0.00 H new ATOM 785 N GLN A 54 14.253 4.055 1.579 1.00 0.00 N ATOM 786 CA GLN A 54 15.459 4.648 1.015 1.00 0.00 C ATOM 787 C GLN A 54 15.110 5.735 0.003 1.00 0.00 C ATOM 788 O GLN A 54 15.675 6.827 0.033 1.00 0.00 O ATOM 789 CB GLN A 54 16.320 3.572 0.351 1.00 0.00 C ATOM 790 CG GLN A 54 17.688 4.069 -0.085 1.00 0.00 C ATOM 791 CD GLN A 54 18.588 2.951 -0.574 1.00 0.00 C ATOM 792 OE1 GLN A 54 18.200 2.158 -1.432 1.00 0.00 O ATOM 793 NE2 GLN A 54 19.796 2.883 -0.028 1.00 0.00 N ATOM 0 H GLN A 54 14.186 3.044 1.462 1.00 0.00 H new ATOM 0 HA GLN A 54 16.024 5.103 1.828 1.00 0.00 H new ATOM 0 HB2 GLN A 54 16.449 2.742 1.046 1.00 0.00 H new ATOM 0 HB3 GLN A 54 15.791 3.181 -0.518 1.00 0.00 H new ATOM 0 HG2 GLN A 54 17.566 4.806 -0.879 1.00 0.00 H new ATOM 0 HG3 GLN A 54 18.169 4.578 0.751 1.00 0.00 H new ATOM 0 HE21 GLN A 54 20.075 3.562 0.680 1.00 0.00 H new ATOM 0 HE22 GLN A 54 20.446 2.152 -0.317 1.00 0.00 H new ATOM 802 N GLN A 55 14.177 5.425 -0.892 1.00 0.00 N ATOM 803 CA GLN A 55 13.755 6.375 -1.914 1.00 0.00 C ATOM 804 C GLN A 55 12.888 7.475 -1.309 1.00 0.00 C ATOM 805 O GLN A 55 12.907 8.616 -1.770 1.00 0.00 O ATOM 806 CB GLN A 55 12.983 5.654 -3.021 1.00 0.00 C ATOM 807 CG GLN A 55 12.660 6.541 -4.212 1.00 0.00 C ATOM 808 CD GLN A 55 13.890 6.917 -5.014 1.00 0.00 C ATOM 809 OE1 GLN A 55 14.260 8.088 -5.094 1.00 0.00 O ATOM 810 NE2 GLN A 55 14.534 5.920 -5.613 1.00 0.00 N ATOM 0 H GLN A 55 13.700 4.524 -0.930 1.00 0.00 H new ATOM 0 HA GLN A 55 14.648 6.833 -2.340 1.00 0.00 H new ATOM 0 HB2 GLN A 55 13.567 4.799 -3.363 1.00 0.00 H new ATOM 0 HB3 GLN A 55 12.054 5.261 -2.608 1.00 0.00 H new ATOM 0 HG2 GLN A 55 11.952 6.026 -4.861 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.169 7.449 -3.861 1.00 0.00 H new ATOM 0 HE21 GLN A 55 14.192 4.963 -5.520 1.00 0.00 H new ATOM 0 HE22 GLN A 55 15.370 6.112 -6.165 1.00 0.00 H new ATOM 819 N MET A 56 12.131 7.124 -0.275 1.00 0.00 N ATOM 820 CA MET A 56 11.258 8.083 0.393 1.00 0.00 C ATOM 821 C MET A 56 11.508 8.089 1.897 1.00 0.00 C ATOM 822 O MET A 56 10.799 7.444 2.671 1.00 0.00 O ATOM 823 CB MET A 56 9.791 7.756 0.108 1.00 0.00 C ATOM 824 CG MET A 56 9.340 8.155 -1.287 1.00 0.00 C ATOM 825 SD MET A 56 7.826 7.315 -1.794 1.00 0.00 S ATOM 826 CE MET A 56 8.458 6.210 -3.055 1.00 0.00 C ATOM 0 H MET A 56 12.104 6.183 0.119 1.00 0.00 H new ATOM 0 HA MET A 56 11.483 9.075 0.001 1.00 0.00 H new ATOM 0 HB2 MET A 56 9.634 6.685 0.240 1.00 0.00 H new ATOM 0 HB3 MET A 56 9.165 8.263 0.842 1.00 0.00 H new ATOM 0 HG2 MET A 56 9.181 9.233 -1.319 1.00 0.00 H new ATOM 0 HG3 MET A 56 10.133 7.928 -2.000 1.00 0.00 H new ATOM 0 HE1 MET A 56 7.681 5.501 -3.340 1.00 0.00 H new ATOM 0 HE2 MET A 56 8.759 6.789 -3.928 1.00 0.00 H new ATOM 0 HE3 MET A 56 9.319 5.668 -2.665 1.00 0.00 H new ATOM 836 N PRO A 57 12.538 8.832 2.325 1.00 0.00 N ATOM 837 CA PRO A 57 12.904 8.939 3.741 1.00 0.00 C ATOM 838 C PRO A 57 11.876 9.724 4.547 1.00 0.00 C ATOM 839 O PRO A 57 11.563 9.372 5.685 1.00 0.00 O ATOM 840 CB PRO A 57 14.240 9.686 3.706 1.00 0.00 C ATOM 841 CG PRO A 57 14.208 10.463 2.435 1.00 0.00 C ATOM 842 CD PRO A 57 13.426 9.627 1.459 1.00 0.00 C ATOM 0 HA PRO A 57 12.958 7.963 4.223 1.00 0.00 H new ATOM 0 HB2 PRO A 57 14.349 10.343 4.569 1.00 0.00 H new ATOM 0 HB3 PRO A 57 15.081 8.993 3.725 1.00 0.00 H new ATOM 0 HG2 PRO A 57 13.736 11.434 2.583 1.00 0.00 H new ATOM 0 HG3 PRO A 57 15.217 10.652 2.067 1.00 0.00 H new ATOM 0 HD2 PRO A 57 12.860 10.246 0.763 1.00 0.00 H new ATOM 0 HD3 PRO A 57 14.079 8.991 0.861 1.00 0.00 H new ATOM 850 N LYS A 58 11.352 10.791 3.951 1.00 0.00 N ATOM 851 CA LYS A 58 10.357 11.625 4.613 1.00 0.00 C ATOM 852 C LYS A 58 9.135 10.804 5.013 1.00 0.00 C ATOM 853 O LYS A 58 8.526 11.046 6.056 1.00 0.00 O ATOM 854 CB LYS A 58 9.933 12.774 3.696 1.00 0.00 C ATOM 855 CG LYS A 58 11.037 13.786 3.438 1.00 0.00 C ATOM 856 CD LYS A 58 11.043 14.883 4.490 1.00 0.00 C ATOM 857 CE LYS A 58 12.421 15.511 4.630 1.00 0.00 C ATOM 858 NZ LYS A 58 12.616 16.639 3.678 1.00 0.00 N ATOM 0 H LYS A 58 11.601 11.098 3.011 1.00 0.00 H new ATOM 0 HA LYS A 58 10.808 12.035 5.516 1.00 0.00 H new ATOM 0 HB2 LYS A 58 9.599 12.363 2.743 1.00 0.00 H new ATOM 0 HB3 LYS A 58 9.079 13.286 4.140 1.00 0.00 H new ATOM 0 HG2 LYS A 58 12.002 13.280 3.433 1.00 0.00 H new ATOM 0 HG3 LYS A 58 10.904 14.228 2.451 1.00 0.00 H new ATOM 0 HD2 LYS A 58 10.317 15.651 4.221 1.00 0.00 H new ATOM 0 HD3 LYS A 58 10.730 14.471 5.449 1.00 0.00 H new ATOM 0 HE2 LYS A 58 12.554 15.870 5.651 1.00 0.00 H new ATOM 0 HE3 LYS A 58 13.185 14.753 4.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 13.567 17.040 3.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 12.514 16.292 2.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 11.903 17.374 3.860 1.00 0.00 H new ATOM 872 N VAL A 59 8.784 9.830 4.180 1.00 0.00 N ATOM 873 CA VAL A 59 7.637 8.970 4.448 1.00 0.00 C ATOM 874 C VAL A 59 7.991 7.880 5.452 1.00 0.00 C ATOM 875 O VAL A 59 8.910 7.090 5.230 1.00 0.00 O ATOM 876 CB VAL A 59 7.114 8.313 3.157 1.00 0.00 C ATOM 877 CG1 VAL A 59 5.929 7.410 3.459 1.00 0.00 C ATOM 878 CG2 VAL A 59 6.737 9.375 2.134 1.00 0.00 C ATOM 0 H VAL A 59 9.278 9.616 3.313 1.00 0.00 H new ATOM 0 HA VAL A 59 6.856 9.605 4.866 1.00 0.00 H new ATOM 0 HB VAL A 59 7.910 7.699 2.735 1.00 0.00 H new ATOM 0 HG11 VAL A 59 5.573 6.955 2.535 1.00 0.00 H new ATOM 0 HG12 VAL A 59 6.235 6.628 4.154 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.127 7.999 3.905 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.369 8.893 1.228 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.958 10.016 2.546 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.614 9.977 1.895 1.00 0.00 H new ATOM 888 N HIS A 60 7.256 7.841 6.559 1.00 0.00 N ATOM 889 CA HIS A 60 7.491 6.845 7.598 1.00 0.00 C ATOM 890 C HIS A 60 6.507 5.685 7.473 1.00 0.00 C ATOM 891 O HIS A 60 5.296 5.870 7.600 1.00 0.00 O ATOM 892 CB HIS A 60 7.370 7.484 8.982 1.00 0.00 C ATOM 893 CG HIS A 60 8.657 8.058 9.492 1.00 0.00 C ATOM 894 ND1 HIS A 60 9.825 7.331 9.570 1.00 0.00 N ATOM 895 CD2 HIS A 60 8.954 9.296 9.950 1.00 0.00 C ATOM 896 CE1 HIS A 60 10.786 8.097 10.055 1.00 0.00 C ATOM 897 NE2 HIS A 60 10.283 9.295 10.294 1.00 0.00 N ATOM 0 H HIS A 60 6.493 8.487 6.759 1.00 0.00 H new ATOM 0 HA HIS A 60 8.501 6.456 7.472 1.00 0.00 H new ATOM 0 HB2 HIS A 60 6.619 8.273 8.944 1.00 0.00 H new ATOM 0 HB3 HIS A 60 7.010 6.736 9.688 1.00 0.00 H new ATOM 0 HD2 HIS A 60 8.272 10.130 10.030 1.00 0.00 H new ATOM 0 HE1 HIS A 60 11.809 7.795 10.227 1.00 0.00 H new ATOM 0 HE2 HIS A 60 10.798 10.090 10.672 1.00 0.00 H new ATOM 905 N ILE A 61 7.036 4.493 7.222 1.00 0.00 N ATOM 906 CA ILE A 61 6.205 3.304 7.079 1.00 0.00 C ATOM 907 C ILE A 61 6.002 2.610 8.422 1.00 0.00 C ATOM 908 O ILE A 61 6.945 2.451 9.198 1.00 0.00 O ATOM 909 CB ILE A 61 6.821 2.303 6.084 1.00 0.00 C ATOM 910 CG1 ILE A 61 7.100 2.987 4.744 1.00 0.00 C ATOM 911 CG2 ILE A 61 5.897 1.109 5.894 1.00 0.00 C ATOM 912 CD1 ILE A 61 8.225 2.346 3.962 1.00 0.00 C ATOM 0 H ILE A 61 8.036 4.325 7.113 1.00 0.00 H new ATOM 0 HA ILE A 61 5.241 3.637 6.696 1.00 0.00 H new ATOM 0 HB ILE A 61 7.767 1.945 6.490 1.00 0.00 H new ATOM 0 HG12 ILE A 61 6.193 2.970 4.140 1.00 0.00 H new ATOM 0 HG13 ILE A 61 7.343 4.034 4.923 1.00 0.00 H new ATOM 0 HG21 ILE A 61 6.346 0.410 5.188 1.00 0.00 H new ATOM 0 HG22 ILE A 61 5.745 0.610 6.851 1.00 0.00 H new ATOM 0 HG23 ILE A 61 4.937 1.450 5.506 1.00 0.00 H new ATOM 0 HD11 ILE A 61 8.367 2.882 3.024 1.00 0.00 H new ATOM 0 HD12 ILE A 61 9.144 2.387 4.547 1.00 0.00 H new ATOM 0 HD13 ILE A 61 7.975 1.306 3.751 1.00 0.00 H new ATOM 924 N GLU A 62 4.767 2.199 8.689 1.00 0.00 N ATOM 925 CA GLU A 62 4.442 1.521 9.938 1.00 0.00 C ATOM 926 C GLU A 62 3.502 0.344 9.690 1.00 0.00 C ATOM 927 O GLU A 62 2.665 0.383 8.787 1.00 0.00 O ATOM 928 CB GLU A 62 3.802 2.500 10.924 1.00 0.00 C ATOM 929 CG GLU A 62 3.271 1.836 12.184 1.00 0.00 C ATOM 930 CD GLU A 62 4.364 1.544 13.194 1.00 0.00 C ATOM 931 OE1 GLU A 62 5.191 0.647 12.928 1.00 0.00 O ATOM 932 OE2 GLU A 62 4.390 2.210 14.249 1.00 0.00 O ATOM 0 H GLU A 62 3.976 2.323 8.058 1.00 0.00 H new ATOM 0 HA GLU A 62 5.369 1.139 10.366 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.538 3.254 11.203 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.984 3.021 10.426 1.00 0.00 H new ATOM 0 HG2 GLU A 62 2.521 2.481 12.642 1.00 0.00 H new ATOM 0 HG3 GLU A 62 2.770 0.905 11.917 1.00 0.00 H new ATOM 939 N PHE A 63 3.646 -0.701 10.498 1.00 0.00 N ATOM 940 CA PHE A 63 2.811 -1.890 10.365 1.00 0.00 C ATOM 941 C PHE A 63 2.019 -2.144 11.645 1.00 0.00 C ATOM 942 O PHE A 63 2.557 -2.059 12.749 1.00 0.00 O ATOM 943 CB PHE A 63 3.673 -3.110 10.036 1.00 0.00 C ATOM 944 CG PHE A 63 3.860 -3.333 8.562 1.00 0.00 C ATOM 945 CD1 PHE A 63 2.765 -3.497 7.729 1.00 0.00 C ATOM 946 CD2 PHE A 63 5.129 -3.377 8.010 1.00 0.00 C ATOM 947 CE1 PHE A 63 2.934 -3.703 6.373 1.00 0.00 C ATOM 948 CE2 PHE A 63 5.304 -3.583 6.655 1.00 0.00 C ATOM 949 CZ PHE A 63 4.206 -3.744 5.835 1.00 0.00 C ATOM 0 H PHE A 63 4.332 -0.749 11.251 1.00 0.00 H new ATOM 0 HA PHE A 63 2.107 -1.720 9.550 1.00 0.00 H new ATOM 0 HB2 PHE A 63 4.650 -2.991 10.504 1.00 0.00 H new ATOM 0 HB3 PHE A 63 3.215 -3.997 10.474 1.00 0.00 H new ATOM 0 HD1 PHE A 63 1.768 -3.463 8.144 1.00 0.00 H new ATOM 0 HD2 PHE A 63 5.992 -3.249 8.646 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.073 -3.832 5.734 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.300 -3.618 6.238 1.00 0.00 H new ATOM 0 HZ PHE A 63 4.341 -3.902 4.775 1.00 0.00 H new ATOM 959 N THR A 64 0.736 -2.453 11.488 1.00 0.00 N ATOM 960 CA THR A 64 -0.132 -2.716 12.628 1.00 0.00 C ATOM 961 C THR A 64 -0.568 -4.177 12.662 1.00 0.00 C ATOM 962 O THR A 64 -0.740 -4.806 11.618 1.00 0.00 O ATOM 963 CB THR A 64 -1.384 -1.819 12.601 1.00 0.00 C ATOM 964 OG1 THR A 64 -1.981 -1.850 11.299 1.00 0.00 O ATOM 965 CG2 THR A 64 -1.032 -0.386 12.968 1.00 0.00 C ATOM 0 H THR A 64 0.275 -2.527 10.581 1.00 0.00 H new ATOM 0 HA THR A 64 0.447 -2.491 13.524 1.00 0.00 H new ATOM 0 HB THR A 64 -2.093 -2.201 13.335 1.00 0.00 H new ATOM 0 HG1 THR A 64 -1.548 -1.185 10.725 1.00 0.00 H new ATOM 0 HG21 THR A 64 -1.932 0.228 12.942 1.00 0.00 H new ATOM 0 HG22 THR A 64 -0.605 -0.362 13.971 1.00 0.00 H new ATOM 0 HG23 THR A 64 -0.306 0.004 12.255 1.00 0.00 H new ATOM 973 N GLU A 65 -0.745 -4.709 13.867 1.00 0.00 N ATOM 974 CA GLU A 65 -1.161 -6.096 14.035 1.00 0.00 C ATOM 975 C GLU A 65 -2.683 -6.215 14.012 1.00 0.00 C ATOM 976 O GLU A 65 -3.241 -7.025 13.275 1.00 0.00 O ATOM 977 CB GLU A 65 -0.615 -6.660 15.348 1.00 0.00 C ATOM 978 CG GLU A 65 -1.159 -8.037 15.693 1.00 0.00 C ATOM 979 CD GLU A 65 -0.655 -9.114 14.752 1.00 0.00 C ATOM 980 OE1 GLU A 65 -0.783 -8.934 13.523 1.00 0.00 O ATOM 981 OE2 GLU A 65 -0.135 -10.137 15.244 1.00 0.00 O ATOM 0 H GLU A 65 -0.607 -4.201 14.741 1.00 0.00 H new ATOM 0 HA GLU A 65 -0.756 -6.673 13.203 1.00 0.00 H new ATOM 0 HB2 GLU A 65 0.472 -6.713 15.287 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -0.855 -5.971 16.157 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -0.876 -8.290 16.715 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -2.248 -8.012 15.661 1.00 0.00 H new ATOM 988 N GLY A 66 -3.347 -5.399 14.826 1.00 0.00 N ATOM 989 CA GLY A 66 -4.796 -5.429 14.885 1.00 0.00 C ATOM 990 C GLY A 66 -5.438 -4.588 13.798 1.00 0.00 C ATOM 991 O GLY A 66 -6.207 -5.096 12.984 1.00 0.00 O ATOM 0 H GLY A 66 -2.907 -4.718 15.445 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -5.139 -6.460 14.793 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -5.124 -5.069 15.860 1.00 0.00 H new ATOM 995 N GLU A 67 -5.122 -3.296 13.788 1.00 0.00 N ATOM 996 CA GLU A 67 -5.675 -2.384 12.796 1.00 0.00 C ATOM 997 C GLU A 67 -5.653 -3.013 11.406 1.00 0.00 C ATOM 998 O GLU A 67 -6.564 -2.805 10.604 1.00 0.00 O ATOM 999 CB GLU A 67 -4.891 -1.070 12.785 1.00 0.00 C ATOM 1000 CG GLU A 67 -4.870 -0.363 14.129 1.00 0.00 C ATOM 1001 CD GLU A 67 -4.142 0.967 14.079 1.00 0.00 C ATOM 1002 OE1 GLU A 67 -3.822 1.424 12.962 1.00 0.00 O ATOM 1003 OE2 GLU A 67 -3.892 1.548 15.155 1.00 0.00 O ATOM 0 H GLU A 67 -4.486 -2.859 14.456 1.00 0.00 H new ATOM 0 HA GLU A 67 -6.711 -2.179 13.067 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -3.866 -1.271 12.474 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -5.326 -0.404 12.040 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -5.894 -0.200 14.465 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -4.391 -1.007 14.866 1.00 0.00 H new ATOM 1010 N ASP A 68 -4.606 -3.782 11.127 1.00 0.00 N ATOM 1011 CA ASP A 68 -4.464 -4.442 9.835 1.00 0.00 C ATOM 1012 C ASP A 68 -4.365 -3.417 8.708 1.00 0.00 C ATOM 1013 O ASP A 68 -5.068 -3.514 7.703 1.00 0.00 O ATOM 1014 CB ASP A 68 -5.646 -5.380 9.584 1.00 0.00 C ATOM 1015 CG ASP A 68 -5.392 -6.782 10.103 1.00 0.00 C ATOM 1016 OD1 ASP A 68 -4.296 -7.321 9.842 1.00 0.00 O ATOM 1017 OD2 ASP A 68 -6.289 -7.341 10.767 1.00 0.00 O ATOM 0 H ASP A 68 -3.843 -3.963 11.779 1.00 0.00 H new ATOM 0 HA ASP A 68 -3.544 -5.026 9.853 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -6.537 -4.974 10.063 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -5.851 -5.423 8.514 1.00 0.00 H new ATOM 1022 N LYS A 69 -3.488 -2.435 8.885 1.00 0.00 N ATOM 1023 CA LYS A 69 -3.296 -1.391 7.885 1.00 0.00 C ATOM 1024 C LYS A 69 -1.918 -0.752 8.024 1.00 0.00 C ATOM 1025 O LYS A 69 -1.282 -0.847 9.075 1.00 0.00 O ATOM 1026 CB LYS A 69 -4.382 -0.321 8.020 1.00 0.00 C ATOM 1027 CG LYS A 69 -4.147 0.644 9.169 1.00 0.00 C ATOM 1028 CD LYS A 69 -5.144 1.790 9.147 1.00 0.00 C ATOM 1029 CE LYS A 69 -6.442 1.412 9.845 1.00 0.00 C ATOM 1030 NZ LYS A 69 -7.268 0.489 9.017 1.00 0.00 N ATOM 0 H LYS A 69 -2.899 -2.340 9.712 1.00 0.00 H new ATOM 0 HA LYS A 69 -3.367 -1.850 6.899 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -4.442 0.243 7.089 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -5.346 -0.810 8.159 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -4.226 0.110 10.116 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -3.134 1.041 9.111 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -4.708 2.662 9.634 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -5.353 2.072 8.115 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -6.216 0.939 10.801 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -7.013 2.314 10.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -8.274 0.722 9.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -7.006 0.592 8.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -7.101 -0.492 9.319 1.00 0.00 H new ATOM 1044 N ILE A 70 -1.463 -0.099 6.960 1.00 0.00 N ATOM 1045 CA ILE A 70 -0.163 0.557 6.964 1.00 0.00 C ATOM 1046 C ILE A 70 -0.310 2.068 7.109 1.00 0.00 C ATOM 1047 O ILE A 70 -0.859 2.737 6.231 1.00 0.00 O ATOM 1048 CB ILE A 70 0.628 0.250 5.679 1.00 0.00 C ATOM 1049 CG1 ILE A 70 0.775 -1.261 5.493 1.00 0.00 C ATOM 1050 CG2 ILE A 70 1.993 0.920 5.724 1.00 0.00 C ATOM 1051 CD1 ILE A 70 1.309 -1.655 4.134 1.00 0.00 C ATOM 0 H ILE A 70 -1.977 -0.011 6.083 1.00 0.00 H new ATOM 0 HA ILE A 70 0.385 0.164 7.820 1.00 0.00 H new ATOM 0 HB ILE A 70 0.078 0.649 4.827 1.00 0.00 H new ATOM 0 HG12 ILE A 70 1.442 -1.650 6.263 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -0.196 -1.733 5.643 1.00 0.00 H new ATOM 0 HG21 ILE A 70 2.540 0.693 4.809 1.00 0.00 H new ATOM 0 HG22 ILE A 70 1.866 1.999 5.813 1.00 0.00 H new ATOM 0 HG23 ILE A 70 2.553 0.548 6.582 1.00 0.00 H new ATOM 0 HD11 ILE A 70 1.387 -2.741 4.074 1.00 0.00 H new ATOM 0 HD12 ILE A 70 0.632 -1.297 3.359 1.00 0.00 H new ATOM 0 HD13 ILE A 70 2.294 -1.212 3.988 1.00 0.00 H new ATOM 1063 N THR A 71 0.186 2.602 8.220 1.00 0.00 N ATOM 1064 CA THR A 71 0.110 4.035 8.479 1.00 0.00 C ATOM 1065 C THR A 71 1.275 4.773 7.830 1.00 0.00 C ATOM 1066 O THR A 71 2.439 4.480 8.103 1.00 0.00 O ATOM 1067 CB THR A 71 0.108 4.332 9.991 1.00 0.00 C ATOM 1068 OG1 THR A 71 -0.975 3.641 10.625 1.00 0.00 O ATOM 1069 CG2 THR A 71 -0.019 5.827 10.248 1.00 0.00 C ATOM 0 H THR A 71 0.645 2.064 8.955 1.00 0.00 H new ATOM 0 HA THR A 71 -0.826 4.386 8.045 1.00 0.00 H new ATOM 0 HB THR A 71 1.054 3.986 10.408 1.00 0.00 H new ATOM 0 HG1 THR A 71 -0.968 3.834 11.586 1.00 0.00 H new ATOM 0 HG21 THR A 71 -0.018 6.013 11.322 1.00 0.00 H new ATOM 0 HG22 THR A 71 0.821 6.348 9.789 1.00 0.00 H new ATOM 0 HG23 THR A 71 -0.951 6.192 9.817 1.00 0.00 H new ATOM 1077 N LEU A 72 0.954 5.734 6.970 1.00 0.00 N ATOM 1078 CA LEU A 72 1.975 6.515 6.281 1.00 0.00 C ATOM 1079 C LEU A 72 1.998 7.952 6.794 1.00 0.00 C ATOM 1080 O LEU A 72 0.952 8.580 6.954 1.00 0.00 O ATOM 1081 CB LEU A 72 1.722 6.504 4.772 1.00 0.00 C ATOM 1082 CG LEU A 72 2.121 5.226 4.034 1.00 0.00 C ATOM 1083 CD1 LEU A 72 3.610 4.961 4.191 1.00 0.00 C ATOM 1084 CD2 LEU A 72 1.311 4.042 4.543 1.00 0.00 C ATOM 0 H LEU A 72 -0.004 5.991 6.734 1.00 0.00 H new ATOM 0 HA LEU A 72 2.945 6.060 6.484 1.00 0.00 H new ATOM 0 HB2 LEU A 72 0.660 6.682 4.601 1.00 0.00 H new ATOM 0 HB3 LEU A 72 2.262 7.340 4.327 1.00 0.00 H new ATOM 0 HG LEU A 72 1.907 5.360 2.974 1.00 0.00 H new ATOM 0 HD11 LEU A 72 3.875 4.047 3.659 1.00 0.00 H new ATOM 0 HD12 LEU A 72 4.174 5.798 3.779 1.00 0.00 H new ATOM 0 HD13 LEU A 72 3.850 4.848 5.248 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.608 3.141 4.007 1.00 0.00 H new ATOM 0 HD22 LEU A 72 1.494 3.907 5.609 1.00 0.00 H new ATOM 0 HD23 LEU A 72 0.250 4.229 4.378 1.00 0.00 H new ATOM 1096 N GLU A 73 3.197 8.466 7.046 1.00 0.00 N ATOM 1097 CA GLU A 73 3.356 9.828 7.539 1.00 0.00 C ATOM 1098 C GLU A 73 4.288 10.630 6.634 1.00 0.00 C ATOM 1099 O GLU A 73 5.434 10.243 6.407 1.00 0.00 O ATOM 1100 CB GLU A 73 3.901 9.818 8.969 1.00 0.00 C ATOM 1101 CG GLU A 73 4.207 11.203 9.515 1.00 0.00 C ATOM 1102 CD GLU A 73 4.763 11.164 10.925 1.00 0.00 C ATOM 1103 OE1 GLU A 73 5.268 10.099 11.335 1.00 0.00 O ATOM 1104 OE2 GLU A 73 4.694 12.201 11.618 1.00 0.00 O ATOM 0 H GLU A 73 4.073 7.959 6.917 1.00 0.00 H new ATOM 0 HA GLU A 73 2.375 10.304 7.535 1.00 0.00 H new ATOM 0 HB2 GLU A 73 3.176 9.332 9.622 1.00 0.00 H new ATOM 0 HB3 GLU A 73 4.810 9.217 8.998 1.00 0.00 H new ATOM 0 HG2 GLU A 73 4.924 11.698 8.859 1.00 0.00 H new ATOM 0 HG3 GLU A 73 3.297 11.803 9.504 1.00 0.00 H new ATOM 1111 N GLY A 74 3.786 11.748 6.120 1.00 0.00 N ATOM 1112 CA GLY A 74 4.585 12.586 5.245 1.00 0.00 C ATOM 1113 C GLY A 74 3.735 13.450 4.334 1.00 0.00 C ATOM 1114 O GLY A 74 2.509 13.480 4.438 1.00 0.00 O ATOM 0 H GLY A 74 2.840 12.089 6.294 1.00 0.00 H new ATOM 0 HA2 GLY A 74 5.230 13.225 5.848 1.00 0.00 H new ATOM 0 HA3 GLY A 74 5.237 11.956 4.639 1.00 0.00 H new ATOM 1118 N PRO A 75 4.393 14.175 3.417 1.00 0.00 N ATOM 1119 CA PRO A 75 3.710 15.058 2.467 1.00 0.00 C ATOM 1120 C PRO A 75 2.913 14.282 1.425 1.00 0.00 C ATOM 1121 O PRO A 75 3.401 13.307 0.853 1.00 0.00 O ATOM 1122 CB PRO A 75 4.858 15.821 1.803 1.00 0.00 C ATOM 1123 CG PRO A 75 6.039 14.922 1.936 1.00 0.00 C ATOM 1124 CD PRO A 75 5.855 14.188 3.236 1.00 0.00 C ATOM 0 HA PRO A 75 2.982 15.702 2.960 1.00 0.00 H new ATOM 0 HB2 PRO A 75 4.639 16.034 0.757 1.00 0.00 H new ATOM 0 HB3 PRO A 75 5.033 16.779 2.293 1.00 0.00 H new ATOM 0 HG2 PRO A 75 6.096 14.226 1.099 1.00 0.00 H new ATOM 0 HG3 PRO A 75 6.967 15.494 1.938 1.00 0.00 H new ATOM 0 HD2 PRO A 75 6.263 13.178 3.189 1.00 0.00 H new ATOM 0 HD3 PRO A 75 6.357 14.696 4.059 1.00 0.00 H new ATOM 1132 N THR A 76 1.681 14.721 1.181 1.00 0.00 N ATOM 1133 CA THR A 76 0.816 14.066 0.207 1.00 0.00 C ATOM 1134 C THR A 76 1.581 13.723 -1.066 1.00 0.00 C ATOM 1135 O THR A 76 1.263 12.750 -1.748 1.00 0.00 O ATOM 1136 CB THR A 76 -0.392 14.951 -0.156 1.00 0.00 C ATOM 1137 OG1 THR A 76 -1.165 14.326 -1.186 1.00 0.00 O ATOM 1138 CG2 THR A 76 0.066 16.326 -0.620 1.00 0.00 C ATOM 0 H THR A 76 1.261 15.527 1.644 1.00 0.00 H new ATOM 0 HA THR A 76 0.458 13.147 0.671 1.00 0.00 H new ATOM 0 HB THR A 76 -1.008 15.072 0.735 1.00 0.00 H new ATOM 0 HG1 THR A 76 -1.932 14.894 -1.410 1.00 0.00 H new ATOM 0 HG21 THR A 76 -0.803 16.934 -0.871 1.00 0.00 H new ATOM 0 HG22 THR A 76 0.629 16.810 0.178 1.00 0.00 H new ATOM 0 HG23 THR A 76 0.701 16.220 -1.500 1.00 0.00 H new ATOM 1146 N GLU A 77 2.591 14.530 -1.379 1.00 0.00 N ATOM 1147 CA GLU A 77 3.400 14.310 -2.572 1.00 0.00 C ATOM 1148 C GLU A 77 4.102 12.956 -2.512 1.00 0.00 C ATOM 1149 O GLU A 77 3.943 12.123 -3.404 1.00 0.00 O ATOM 1150 CB GLU A 77 4.435 15.428 -2.724 1.00 0.00 C ATOM 1151 CG GLU A 77 5.243 15.337 -4.008 1.00 0.00 C ATOM 1152 CD GLU A 77 6.131 16.547 -4.226 1.00 0.00 C ATOM 1153 OE1 GLU A 77 6.826 16.952 -3.270 1.00 0.00 O ATOM 1154 OE2 GLU A 77 6.131 17.090 -5.350 1.00 0.00 O ATOM 0 H GLU A 77 2.868 15.340 -0.824 1.00 0.00 H new ATOM 0 HA GLU A 77 2.737 14.317 -3.437 1.00 0.00 H new ATOM 0 HB2 GLU A 77 3.925 16.391 -2.693 1.00 0.00 H new ATOM 0 HB3 GLU A 77 5.116 15.400 -1.873 1.00 0.00 H new ATOM 0 HG2 GLU A 77 5.860 14.439 -3.982 1.00 0.00 H new ATOM 0 HG3 GLU A 77 4.563 15.233 -4.854 1.00 0.00 H new ATOM 1161 N ASP A 78 4.878 12.746 -1.454 1.00 0.00 N ATOM 1162 CA ASP A 78 5.604 11.494 -1.277 1.00 0.00 C ATOM 1163 C ASP A 78 4.658 10.371 -0.863 1.00 0.00 C ATOM 1164 O ASP A 78 4.690 9.278 -1.428 1.00 0.00 O ATOM 1165 CB ASP A 78 6.705 11.662 -0.229 1.00 0.00 C ATOM 1166 CG ASP A 78 7.901 12.426 -0.763 1.00 0.00 C ATOM 1167 OD1 ASP A 78 7.706 13.546 -1.280 1.00 0.00 O ATOM 1168 OD2 ASP A 78 9.031 11.905 -0.664 1.00 0.00 O ATOM 0 H ASP A 78 5.020 13.426 -0.707 1.00 0.00 H new ATOM 0 HA ASP A 78 6.059 11.228 -2.231 1.00 0.00 H new ATOM 0 HB2 ASP A 78 6.301 12.185 0.638 1.00 0.00 H new ATOM 0 HB3 ASP A 78 7.029 10.679 0.114 1.00 0.00 H new ATOM 1173 N VAL A 79 3.816 10.648 0.128 1.00 0.00 N ATOM 1174 CA VAL A 79 2.861 9.662 0.618 1.00 0.00 C ATOM 1175 C VAL A 79 2.136 8.978 -0.535 1.00 0.00 C ATOM 1176 O VAL A 79 1.914 7.768 -0.512 1.00 0.00 O ATOM 1177 CB VAL A 79 1.821 10.305 1.555 1.00 0.00 C ATOM 1178 CG1 VAL A 79 0.813 9.269 2.026 1.00 0.00 C ATOM 1179 CG2 VAL A 79 2.508 10.970 2.738 1.00 0.00 C ATOM 0 H VAL A 79 3.776 11.548 0.607 1.00 0.00 H new ATOM 0 HA VAL A 79 3.432 8.919 1.176 1.00 0.00 H new ATOM 0 HB VAL A 79 1.283 11.073 0.999 1.00 0.00 H new ATOM 0 HG11 VAL A 79 0.087 9.742 2.687 1.00 0.00 H new ATOM 0 HG12 VAL A 79 0.297 8.845 1.164 1.00 0.00 H new ATOM 0 HG13 VAL A 79 1.331 8.476 2.565 1.00 0.00 H new ATOM 0 HG21 VAL A 79 1.758 11.419 3.389 1.00 0.00 H new ATOM 0 HG22 VAL A 79 3.074 10.224 3.296 1.00 0.00 H new ATOM 0 HG23 VAL A 79 3.185 11.744 2.377 1.00 0.00 H new ATOM 1189 N SER A 80 1.770 9.763 -1.544 1.00 0.00 N ATOM 1190 CA SER A 80 1.066 9.233 -2.707 1.00 0.00 C ATOM 1191 C SER A 80 1.941 8.239 -3.464 1.00 0.00 C ATOM 1192 O SER A 80 1.475 7.180 -3.884 1.00 0.00 O ATOM 1193 CB SER A 80 0.646 10.373 -3.637 1.00 0.00 C ATOM 1194 OG SER A 80 -0.418 9.975 -4.484 1.00 0.00 O ATOM 0 H SER A 80 1.949 10.767 -1.580 1.00 0.00 H new ATOM 0 HA SER A 80 0.175 8.712 -2.357 1.00 0.00 H new ATOM 0 HB2 SER A 80 0.340 11.236 -3.045 1.00 0.00 H new ATOM 0 HB3 SER A 80 1.498 10.686 -4.241 1.00 0.00 H new ATOM 0 HG SER A 80 -0.669 10.722 -5.067 1.00 0.00 H new ATOM 1200 N VAL A 81 3.211 8.590 -3.636 1.00 0.00 N ATOM 1201 CA VAL A 81 4.152 7.729 -4.343 1.00 0.00 C ATOM 1202 C VAL A 81 4.439 6.459 -3.548 1.00 0.00 C ATOM 1203 O VAL A 81 4.407 5.355 -4.091 1.00 0.00 O ATOM 1204 CB VAL A 81 5.480 8.458 -4.620 1.00 0.00 C ATOM 1205 CG1 VAL A 81 6.476 7.521 -5.288 1.00 0.00 C ATOM 1206 CG2 VAL A 81 5.241 9.692 -5.476 1.00 0.00 C ATOM 0 H VAL A 81 3.612 9.464 -3.296 1.00 0.00 H new ATOM 0 HA VAL A 81 3.686 7.463 -5.292 1.00 0.00 H new ATOM 0 HB VAL A 81 5.903 8.779 -3.668 1.00 0.00 H new ATOM 0 HG11 VAL A 81 7.408 8.054 -5.476 1.00 0.00 H new ATOM 0 HG12 VAL A 81 6.670 6.670 -4.635 1.00 0.00 H new ATOM 0 HG13 VAL A 81 6.064 7.166 -6.233 1.00 0.00 H new ATOM 0 HG21 VAL A 81 6.190 10.195 -5.662 1.00 0.00 H new ATOM 0 HG22 VAL A 81 4.795 9.395 -6.425 1.00 0.00 H new ATOM 0 HG23 VAL A 81 4.566 10.371 -4.955 1.00 0.00 H new ATOM 1216 N ALA A 82 4.717 6.625 -2.260 1.00 0.00 N ATOM 1217 CA ALA A 82 5.006 5.491 -1.390 1.00 0.00 C ATOM 1218 C ALA A 82 3.789 4.584 -1.246 1.00 0.00 C ATOM 1219 O ALA A 82 3.849 3.397 -1.563 1.00 0.00 O ATOM 1220 CB ALA A 82 5.468 5.980 -0.024 1.00 0.00 C ATOM 0 H ALA A 82 4.748 7.533 -1.796 1.00 0.00 H new ATOM 0 HA ALA A 82 5.807 4.909 -1.846 1.00 0.00 H new ATOM 0 HB1 ALA A 82 5.681 5.124 0.616 1.00 0.00 H new ATOM 0 HB2 ALA A 82 6.371 6.580 -0.139 1.00 0.00 H new ATOM 0 HB3 ALA A 82 4.684 6.586 0.430 1.00 0.00 H new ATOM 1226 N GLN A 83 2.687 5.152 -0.766 1.00 0.00 N ATOM 1227 CA GLN A 83 1.456 4.393 -0.580 1.00 0.00 C ATOM 1228 C GLN A 83 1.096 3.621 -1.844 1.00 0.00 C ATOM 1229 O GLN A 83 0.758 2.439 -1.786 1.00 0.00 O ATOM 1230 CB GLN A 83 0.308 5.329 -0.196 1.00 0.00 C ATOM 1231 CG GLN A 83 -0.350 6.006 -1.387 1.00 0.00 C ATOM 1232 CD GLN A 83 -1.524 6.876 -0.988 1.00 0.00 C ATOM 1233 OE1 GLN A 83 -1.354 8.037 -0.615 1.00 0.00 O ATOM 1234 NE2 GLN A 83 -2.728 6.319 -1.065 1.00 0.00 N ATOM 0 H GLN A 83 2.622 6.134 -0.499 1.00 0.00 H new ATOM 0 HA GLN A 83 1.618 3.678 0.227 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -0.445 4.761 0.350 1.00 0.00 H new ATOM 0 HB3 GLN A 83 0.685 6.094 0.483 1.00 0.00 H new ATOM 0 HG2 GLN A 83 0.389 6.616 -1.907 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -0.689 5.246 -2.091 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -2.824 5.353 -1.379 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -3.556 6.857 -0.810 1.00 0.00 H new ATOM 1243 N GLU A 84 1.172 4.296 -2.986 1.00 0.00 N ATOM 1244 CA GLU A 84 0.852 3.672 -4.265 1.00 0.00 C ATOM 1245 C GLU A 84 1.745 2.460 -4.517 1.00 0.00 C ATOM 1246 O GLU A 84 1.269 1.400 -4.921 1.00 0.00 O ATOM 1247 CB GLU A 84 1.011 4.681 -5.405 1.00 0.00 C ATOM 1248 CG GLU A 84 0.407 4.215 -6.719 1.00 0.00 C ATOM 1249 CD GLU A 84 0.827 5.079 -7.892 1.00 0.00 C ATOM 1250 OE1 GLU A 84 2.021 5.046 -8.257 1.00 0.00 O ATOM 1251 OE2 GLU A 84 -0.040 5.789 -8.445 1.00 0.00 O ATOM 0 H GLU A 84 1.452 5.275 -3.052 1.00 0.00 H new ATOM 0 HA GLU A 84 -0.185 3.338 -4.227 1.00 0.00 H new ATOM 0 HB2 GLU A 84 0.544 5.622 -5.114 1.00 0.00 H new ATOM 0 HB3 GLU A 84 2.072 4.884 -5.554 1.00 0.00 H new ATOM 0 HG2 GLU A 84 0.706 3.184 -6.907 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -0.680 4.222 -6.638 1.00 0.00 H new ATOM 1258 N GLN A 85 3.041 2.627 -4.276 1.00 0.00 N ATOM 1259 CA GLN A 85 4.000 1.548 -4.478 1.00 0.00 C ATOM 1260 C GLN A 85 3.582 0.298 -3.710 1.00 0.00 C ATOM 1261 O GLN A 85 3.572 -0.804 -4.257 1.00 0.00 O ATOM 1262 CB GLN A 85 5.397 1.989 -4.038 1.00 0.00 C ATOM 1263 CG GLN A 85 6.114 2.851 -5.064 1.00 0.00 C ATOM 1264 CD GLN A 85 7.623 2.792 -4.923 1.00 0.00 C ATOM 1265 OE1 GLN A 85 8.168 1.847 -4.353 1.00 0.00 O ATOM 1266 NE2 GLN A 85 8.306 3.804 -5.443 1.00 0.00 N ATOM 0 H GLN A 85 3.451 3.499 -3.941 1.00 0.00 H new ATOM 0 HA GLN A 85 4.021 1.309 -5.541 1.00 0.00 H new ATOM 0 HB2 GLN A 85 5.316 2.543 -3.103 1.00 0.00 H new ATOM 0 HB3 GLN A 85 6.000 1.105 -3.833 1.00 0.00 H new ATOM 0 HG2 GLN A 85 5.833 2.526 -6.066 1.00 0.00 H new ATOM 0 HG3 GLN A 85 5.783 3.884 -4.960 1.00 0.00 H new ATOM 0 HE21 GLN A 85 7.813 4.567 -5.907 1.00 0.00 H new ATOM 0 HE22 GLN A 85 9.324 3.819 -5.379 1.00 0.00 H new ATOM 1275 N ILE A 86 3.241 0.477 -2.439 1.00 0.00 N ATOM 1276 CA ILE A 86 2.822 -0.635 -1.596 1.00 0.00 C ATOM 1277 C ILE A 86 1.461 -1.171 -2.028 1.00 0.00 C ATOM 1278 O ILE A 86 1.184 -2.363 -1.901 1.00 0.00 O ATOM 1279 CB ILE A 86 2.752 -0.223 -0.113 1.00 0.00 C ATOM 1280 CG1 ILE A 86 4.115 0.284 0.363 1.00 0.00 C ATOM 1281 CG2 ILE A 86 2.288 -1.395 0.741 1.00 0.00 C ATOM 1282 CD1 ILE A 86 4.051 1.057 1.661 1.00 0.00 C ATOM 0 H ILE A 86 3.247 1.383 -1.970 1.00 0.00 H new ATOM 0 HA ILE A 86 3.571 -1.418 -1.712 1.00 0.00 H new ATOM 0 HB ILE A 86 2.029 0.586 -0.009 1.00 0.00 H new ATOM 0 HG12 ILE A 86 4.786 -0.566 0.488 1.00 0.00 H new ATOM 0 HG13 ILE A 86 4.547 0.921 -0.409 1.00 0.00 H new ATOM 0 HG21 ILE A 86 2.244 -1.089 1.786 1.00 0.00 H new ATOM 0 HG22 ILE A 86 1.298 -1.714 0.414 1.00 0.00 H new ATOM 0 HG23 ILE A 86 2.989 -2.223 0.635 1.00 0.00 H new ATOM 0 HD11 ILE A 86 5.053 1.386 1.938 1.00 0.00 H new ATOM 0 HD12 ILE A 86 3.405 1.926 1.535 1.00 0.00 H new ATOM 0 HD13 ILE A 86 3.649 0.417 2.446 1.00 0.00 H new ATOM 1294 N GLU A 87 0.617 -0.281 -2.541 1.00 0.00 N ATOM 1295 CA GLU A 87 -0.714 -0.666 -2.994 1.00 0.00 C ATOM 1296 C GLU A 87 -0.631 -1.671 -4.138 1.00 0.00 C ATOM 1297 O GLU A 87 -1.546 -2.466 -4.348 1.00 0.00 O ATOM 1298 CB GLU A 87 -1.502 0.568 -3.440 1.00 0.00 C ATOM 1299 CG GLU A 87 -2.086 1.367 -2.288 1.00 0.00 C ATOM 1300 CD GLU A 87 -3.331 0.726 -1.705 1.00 0.00 C ATOM 1301 OE1 GLU A 87 -3.446 -0.517 -1.771 1.00 0.00 O ATOM 1302 OE2 GLU A 87 -4.190 1.466 -1.183 1.00 0.00 O ATOM 0 H GLU A 87 0.831 0.710 -2.653 1.00 0.00 H new ATOM 0 HA GLU A 87 -1.232 -1.136 -2.158 1.00 0.00 H new ATOM 0 HB2 GLU A 87 -0.848 1.215 -4.024 1.00 0.00 H new ATOM 0 HB3 GLU A 87 -2.311 0.253 -4.099 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -1.335 1.471 -1.505 1.00 0.00 H new ATOM 0 HG3 GLU A 87 -2.327 2.372 -2.633 1.00 0.00 H new ATOM 1309 N GLY A 88 0.474 -1.630 -4.876 1.00 0.00 N ATOM 1310 CA GLY A 88 0.657 -2.541 -5.990 1.00 0.00 C ATOM 1311 C GLY A 88 1.182 -3.894 -5.553 1.00 0.00 C ATOM 1312 O GLY A 88 0.619 -4.929 -5.906 1.00 0.00 O ATOM 0 H GLY A 88 1.246 -0.982 -4.722 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -0.293 -2.673 -6.507 1.00 0.00 H new ATOM 0 HA3 GLY A 88 1.350 -2.100 -6.706 1.00 0.00 H new ATOM 1316 N MET A 89 2.267 -3.885 -4.784 1.00 0.00 N ATOM 1317 CA MET A 89 2.869 -5.121 -4.299 1.00 0.00 C ATOM 1318 C MET A 89 1.908 -5.869 -3.380 1.00 0.00 C ATOM 1319 O MET A 89 1.975 -7.093 -3.259 1.00 0.00 O ATOM 1320 CB MET A 89 4.173 -4.822 -3.559 1.00 0.00 C ATOM 1321 CG MET A 89 4.020 -3.795 -2.448 1.00 0.00 C ATOM 1322 SD MET A 89 3.645 -4.546 -0.853 1.00 0.00 S ATOM 1323 CE MET A 89 5.204 -4.324 0.001 1.00 0.00 C ATOM 0 H MET A 89 2.746 -3.036 -4.484 1.00 0.00 H new ATOM 0 HA MET A 89 3.086 -5.753 -5.160 1.00 0.00 H new ATOM 0 HB2 MET A 89 4.561 -5.748 -3.135 1.00 0.00 H new ATOM 0 HB3 MET A 89 4.913 -4.464 -4.274 1.00 0.00 H new ATOM 0 HG2 MET A 89 4.940 -3.216 -2.365 1.00 0.00 H new ATOM 0 HG3 MET A 89 3.226 -3.096 -2.712 1.00 0.00 H new ATOM 0 HE1 MET A 89 5.614 -5.298 0.269 1.00 0.00 H new ATOM 0 HE2 MET A 89 5.905 -3.802 -0.651 1.00 0.00 H new ATOM 0 HE3 MET A 89 5.043 -3.736 0.905 1.00 0.00 H new ATOM 1333 N VAL A 90 1.016 -5.127 -2.733 1.00 0.00 N ATOM 1334 CA VAL A 90 0.041 -5.720 -1.826 1.00 0.00 C ATOM 1335 C VAL A 90 -0.977 -6.562 -2.587 1.00 0.00 C ATOM 1336 O VAL A 90 -1.094 -7.767 -2.363 1.00 0.00 O ATOM 1337 CB VAL A 90 -0.705 -4.640 -1.019 1.00 0.00 C ATOM 1338 CG1 VAL A 90 -1.983 -5.207 -0.422 1.00 0.00 C ATOM 1339 CG2 VAL A 90 0.196 -4.072 0.069 1.00 0.00 C ATOM 0 H VAL A 90 0.948 -4.113 -2.820 1.00 0.00 H new ATOM 0 HA VAL A 90 0.596 -6.359 -1.139 1.00 0.00 H new ATOM 0 HB VAL A 90 -0.977 -3.829 -1.694 1.00 0.00 H new ATOM 0 HG11 VAL A 90 -2.496 -4.430 0.144 1.00 0.00 H new ATOM 0 HG12 VAL A 90 -2.632 -5.561 -1.222 1.00 0.00 H new ATOM 0 HG13 VAL A 90 -1.738 -6.037 0.241 1.00 0.00 H new ATOM 0 HG21 VAL A 90 -0.346 -3.311 0.630 1.00 0.00 H new ATOM 0 HG22 VAL A 90 0.500 -4.872 0.744 1.00 0.00 H new ATOM 0 HG23 VAL A 90 1.080 -3.626 -0.387 1.00 0.00 H new ATOM 1349 N LYS A 91 -1.712 -5.920 -3.488 1.00 0.00 N ATOM 1350 CA LYS A 91 -2.720 -6.609 -4.286 1.00 0.00 C ATOM 1351 C LYS A 91 -2.103 -7.775 -5.053 1.00 0.00 C ATOM 1352 O LYS A 91 -2.633 -8.886 -5.043 1.00 0.00 O ATOM 1353 CB LYS A 91 -3.382 -5.635 -5.262 1.00 0.00 C ATOM 1354 CG LYS A 91 -4.711 -6.129 -5.809 1.00 0.00 C ATOM 1355 CD LYS A 91 -5.259 -5.193 -6.871 1.00 0.00 C ATOM 1356 CE LYS A 91 -6.175 -5.925 -7.840 1.00 0.00 C ATOM 1357 NZ LYS A 91 -6.785 -5.000 -8.834 1.00 0.00 N ATOM 0 H LYS A 91 -1.629 -4.923 -3.684 1.00 0.00 H new ATOM 0 HA LYS A 91 -3.477 -7.003 -3.608 1.00 0.00 H new ATOM 0 HB2 LYS A 91 -3.538 -4.680 -4.759 1.00 0.00 H new ATOM 0 HB3 LYS A 91 -2.703 -5.450 -6.094 1.00 0.00 H new ATOM 0 HG2 LYS A 91 -4.584 -7.126 -6.232 1.00 0.00 H new ATOM 0 HG3 LYS A 91 -5.430 -6.218 -4.995 1.00 0.00 H new ATOM 0 HD2 LYS A 91 -5.807 -4.381 -6.394 1.00 0.00 H new ATOM 0 HD3 LYS A 91 -4.433 -4.741 -7.420 1.00 0.00 H new ATOM 0 HE2 LYS A 91 -5.609 -6.697 -8.362 1.00 0.00 H new ATOM 0 HE3 LYS A 91 -6.964 -6.430 -7.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 -7.402 -5.538 -9.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 -7.346 -4.278 -8.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 -6.034 -4.537 -9.384 1.00 0.00 H new ATOM 1371 N ASP A 92 -0.983 -7.513 -5.715 1.00 0.00 N ATOM 1372 CA ASP A 92 -0.292 -8.542 -6.485 1.00 0.00 C ATOM 1373 C ASP A 92 0.050 -9.742 -5.607 1.00 0.00 C ATOM 1374 O ASP A 92 -0.122 -10.891 -6.014 1.00 0.00 O ATOM 1375 CB ASP A 92 0.982 -7.971 -7.111 1.00 0.00 C ATOM 1376 CG ASP A 92 1.412 -8.736 -8.347 1.00 0.00 C ATOM 1377 OD1 ASP A 92 0.539 -9.338 -9.007 1.00 0.00 O ATOM 1378 OD2 ASP A 92 2.623 -8.735 -8.654 1.00 0.00 O ATOM 0 H ASP A 92 -0.533 -6.598 -5.735 1.00 0.00 H new ATOM 0 HA ASP A 92 -0.960 -8.876 -7.279 1.00 0.00 H new ATOM 0 HB2 ASP A 92 0.818 -6.926 -7.373 1.00 0.00 H new ATOM 0 HB3 ASP A 92 1.786 -7.993 -6.376 1.00 0.00 H new ATOM 1383 N LEU A 93 0.536 -9.466 -4.402 1.00 0.00 N ATOM 1384 CA LEU A 93 0.904 -10.522 -3.466 1.00 0.00 C ATOM 1385 C LEU A 93 -0.322 -11.320 -3.036 1.00 0.00 C ATOM 1386 O LEU A 93 -0.229 -12.514 -2.750 1.00 0.00 O ATOM 1387 CB LEU A 93 1.594 -9.925 -2.238 1.00 0.00 C ATOM 1388 CG LEU A 93 3.082 -9.608 -2.391 1.00 0.00 C ATOM 1389 CD1 LEU A 93 3.586 -8.818 -1.194 1.00 0.00 C ATOM 1390 CD2 LEU A 93 3.885 -10.889 -2.565 1.00 0.00 C ATOM 0 H LEU A 93 0.684 -8.520 -4.050 1.00 0.00 H new ATOM 0 HA LEU A 93 1.595 -11.197 -3.971 1.00 0.00 H new ATOM 0 HB2 LEU A 93 1.074 -9.007 -1.964 1.00 0.00 H new ATOM 0 HB3 LEU A 93 1.475 -10.619 -1.406 1.00 0.00 H new ATOM 0 HG LEU A 93 3.214 -8.997 -3.284 1.00 0.00 H new ATOM 0 HD11 LEU A 93 4.647 -8.602 -1.321 1.00 0.00 H new ATOM 0 HD12 LEU A 93 3.032 -7.883 -1.116 1.00 0.00 H new ATOM 0 HD13 LEU A 93 3.441 -9.402 -0.285 1.00 0.00 H new ATOM 0 HD21 LEU A 93 4.942 -10.644 -2.672 1.00 0.00 H new ATOM 0 HD22 LEU A 93 3.747 -11.526 -1.692 1.00 0.00 H new ATOM 0 HD23 LEU A 93 3.542 -11.415 -3.456 1.00 0.00 H new ATOM 1402 N ILE A 94 -1.471 -10.654 -2.996 1.00 0.00 N ATOM 1403 CA ILE A 94 -2.717 -11.303 -2.604 1.00 0.00 C ATOM 1404 C ILE A 94 -3.338 -12.054 -3.777 1.00 0.00 C ATOM 1405 O ILE A 94 -3.992 -13.080 -3.594 1.00 0.00 O ATOM 1406 CB ILE A 94 -3.738 -10.283 -2.065 1.00 0.00 C ATOM 1407 CG1 ILE A 94 -3.159 -9.538 -0.860 1.00 0.00 C ATOM 1408 CG2 ILE A 94 -5.036 -10.981 -1.689 1.00 0.00 C ATOM 1409 CD1 ILE A 94 -3.909 -8.270 -0.515 1.00 0.00 C ATOM 0 H ILE A 94 -1.565 -9.666 -3.230 1.00 0.00 H new ATOM 0 HA ILE A 94 -2.469 -12.010 -1.812 1.00 0.00 H new ATOM 0 HB ILE A 94 -3.953 -9.557 -2.849 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -3.166 -10.201 0.005 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -2.117 -9.290 -1.063 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -5.747 -10.247 -1.310 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -5.454 -11.471 -2.569 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -4.838 -11.726 -0.919 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -3.443 -7.795 0.348 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -3.880 -7.587 -1.364 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -4.945 -8.513 -0.280 1.00 0.00 H new ATOM 1421 N ASN A 95 -3.125 -11.538 -4.983 1.00 0.00 N ATOM 1422 CA ASN A 95 -3.661 -12.161 -6.187 1.00 0.00 C ATOM 1423 C ASN A 95 -3.048 -13.539 -6.407 1.00 0.00 C ATOM 1424 O ASN A 95 -3.726 -14.472 -6.837 1.00 0.00 O ATOM 1425 CB ASN A 95 -3.400 -11.273 -7.406 1.00 0.00 C ATOM 1426 CG ASN A 95 -4.465 -10.208 -7.586 1.00 0.00 C ATOM 1427 OD1 ASN A 95 -5.484 -10.212 -6.895 1.00 0.00 O ATOM 1428 ND2 ASN A 95 -4.232 -9.290 -8.516 1.00 0.00 N ATOM 0 H ASN A 95 -2.585 -10.690 -5.152 1.00 0.00 H new ATOM 0 HA ASN A 95 -4.737 -12.279 -6.056 1.00 0.00 H new ATOM 0 HB2 ASN A 95 -2.426 -10.795 -7.301 1.00 0.00 H new ATOM 0 HB3 ASN A 95 -3.356 -11.894 -8.301 1.00 0.00 H new ATOM 0 HD21 ASN A 95 -4.912 -8.548 -8.682 1.00 0.00 H new ATOM 0 HD22 ASN A 95 -3.373 -9.327 -9.065 1.00 0.00 H new