USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 289 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 53 LYS NZ :NH3+ -117:sc= 0.983 (180deg=-0.0588) USER MOD Set 1.2: A 57 CYS SG : rot 87:sc= 0.345 USER MOD Single : A 27 LYS NZ :NH3+ -147:sc= 0.0709 (180deg=-0.888) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 64:sc= 1.26 USER MOD Single : A 36 CYS SG : rot 142:sc= -0.46 USER MOD Single : A 40 ASN : amide:sc= -2.6! K(o=-2.6!,f=-0.17) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot -111:sc= 0.475 USER MOD Single : A 55 LYS NZ :NH3+ -165:sc= -0.0325 (180deg=-0.294) USER MOD Single : A 58 MET CE :methyl 153:sc= -0.21 (180deg=-0.958) USER MOD Single : A 59 LYS NZ :NH3+ 163:sc= -0.0669 (180deg=-0.373) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 399 N LYS A 27 -2.747 2.742 -5.209 1.00 0.00 N ATOM 400 CA LYS A 27 -3.062 1.982 -6.415 1.00 0.00 C ATOM 401 C LYS A 27 -3.282 0.498 -6.101 1.00 0.00 C ATOM 402 O LYS A 27 -4.289 -0.077 -6.514 1.00 0.00 O ATOM 403 CB LYS A 27 -1.954 2.150 -7.462 1.00 0.00 C ATOM 404 CG LYS A 27 -2.229 1.433 -8.778 1.00 0.00 C ATOM 405 CD LYS A 27 -3.216 2.199 -9.648 1.00 0.00 C ATOM 406 CE LYS A 27 -4.658 1.837 -9.325 1.00 0.00 C ATOM 407 NZ LYS A 27 -4.918 0.381 -9.497 1.00 0.00 N ATOM 0 HA LYS A 27 -3.992 2.378 -6.823 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.815 3.213 -7.661 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.017 1.779 -7.047 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.293 1.300 -9.321 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.623 0.437 -8.573 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.070 3.270 -9.506 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.015 1.987 -10.698 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.884 2.127 -8.299 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.328 2.404 -9.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.896 0.239 -9.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.260 -0.008 -10.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.779 -0.106 -8.589 1.00 0.00 H new ATOM 421 N PRO A 28 -2.352 -0.153 -5.365 1.00 0.00 N ATOM 422 CA PRO A 28 -2.480 -1.567 -5.013 1.00 0.00 C ATOM 423 C PRO A 28 -3.487 -1.788 -3.890 1.00 0.00 C ATOM 424 O PRO A 28 -4.142 -2.828 -3.824 1.00 0.00 O ATOM 425 CB PRO A 28 -1.068 -1.967 -4.549 1.00 0.00 C ATOM 426 CG PRO A 28 -0.199 -0.774 -4.794 1.00 0.00 C ATOM 427 CD PRO A 28 -1.113 0.414 -4.818 1.00 0.00 C ATOM 0 HA PRO A 28 -2.843 -2.159 -5.853 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -1.067 -2.240 -3.494 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.706 -2.833 -5.103 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.551 -0.672 -4.010 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.338 -0.871 -5.738 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.262 0.832 -3.822 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -0.721 1.215 -5.445 1.00 0.00 H new ATOM 435 N GLU A 29 -3.605 -0.798 -3.009 1.00 0.00 N ATOM 436 CA GLU A 29 -4.524 -0.872 -1.885 1.00 0.00 C ATOM 437 C GLU A 29 -5.972 -0.946 -2.358 1.00 0.00 C ATOM 438 O GLU A 29 -6.802 -1.614 -1.740 1.00 0.00 O ATOM 439 CB GLU A 29 -4.328 0.344 -0.982 1.00 0.00 C ATOM 440 CG GLU A 29 -3.091 0.261 -0.101 1.00 0.00 C ATOM 441 CD GLU A 29 -1.804 0.231 -0.903 1.00 0.00 C ATOM 442 OE1 GLU A 29 -1.386 -0.872 -1.312 1.00 0.00 O ATOM 443 OE2 GLU A 29 -1.215 1.310 -1.120 1.00 0.00 O ATOM 0 H GLU A 29 -3.070 0.069 -3.056 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.309 -1.782 -1.324 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.262 1.238 -1.602 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -5.207 0.460 -0.348 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.073 1.116 0.575 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.150 -0.634 0.518 1.00 0.00 H new ATOM 450 N LYS A 30 -6.270 -0.260 -3.456 1.00 0.00 N ATOM 451 CA LYS A 30 -7.621 -0.248 -4.007 1.00 0.00 C ATOM 452 C LYS A 30 -8.003 -1.621 -4.551 1.00 0.00 C ATOM 453 O LYS A 30 -9.123 -2.091 -4.348 1.00 0.00 O ATOM 454 CB LYS A 30 -7.734 0.803 -5.114 1.00 0.00 C ATOM 455 CG LYS A 30 -9.131 0.923 -5.701 1.00 0.00 C ATOM 456 CD LYS A 30 -9.193 1.995 -6.777 1.00 0.00 C ATOM 457 CE LYS A 30 -10.599 2.143 -7.335 1.00 0.00 C ATOM 458 NZ LYS A 30 -10.678 3.212 -8.370 1.00 0.00 N ATOM 0 H LYS A 30 -5.595 0.295 -3.982 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.311 0.006 -3.202 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.432 1.772 -4.716 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.034 0.554 -5.912 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.433 -0.036 -6.123 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.841 1.160 -4.908 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.863 2.948 -6.363 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.505 1.743 -7.584 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -10.919 1.195 -7.767 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.289 2.372 -6.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.653 3.280 -8.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.397 4.122 -7.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.039 2.981 -9.157 1.00 0.00 H new ATOM 472 N GLU A 31 -7.066 -2.259 -5.244 1.00 0.00 N ATOM 473 CA GLU A 31 -7.305 -3.579 -5.817 1.00 0.00 C ATOM 474 C GLU A 31 -7.498 -4.622 -4.721 1.00 0.00 C ATOM 475 O GLU A 31 -8.421 -5.434 -4.779 1.00 0.00 O ATOM 476 CB GLU A 31 -6.140 -3.982 -6.723 1.00 0.00 C ATOM 477 CG GLU A 31 -5.912 -3.026 -7.883 1.00 0.00 C ATOM 478 CD GLU A 31 -7.085 -2.984 -8.842 1.00 0.00 C ATOM 479 OE1 GLU A 31 -8.004 -2.166 -8.621 1.00 0.00 O ATOM 480 OE2 GLU A 31 -7.085 -3.766 -9.816 1.00 0.00 O ATOM 0 H GLU A 31 -6.134 -1.884 -5.423 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.218 -3.531 -6.410 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.230 -4.040 -6.126 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.326 -4.981 -7.118 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -5.730 -2.024 -7.493 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -5.015 -3.325 -8.425 1.00 0.00 H new ATOM 487 N GLU A 32 -6.622 -4.591 -3.721 1.00 0.00 N ATOM 488 CA GLU A 32 -6.693 -5.535 -2.610 1.00 0.00 C ATOM 489 C GLU A 32 -7.986 -5.358 -1.819 1.00 0.00 C ATOM 490 O GLU A 32 -8.615 -6.336 -1.416 1.00 0.00 O ATOM 491 CB GLU A 32 -5.487 -5.360 -1.684 1.00 0.00 C ATOM 492 CG GLU A 32 -4.156 -5.652 -2.356 1.00 0.00 C ATOM 493 CD GLU A 32 -4.039 -7.092 -2.819 1.00 0.00 C ATOM 494 OE1 GLU A 32 -4.445 -7.382 -3.964 1.00 0.00 O ATOM 495 OE2 GLU A 32 -3.541 -7.928 -2.037 1.00 0.00 O ATOM 0 H GLU A 32 -5.854 -3.922 -3.657 1.00 0.00 H new ATOM 0 HA GLU A 32 -6.681 -6.542 -3.026 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.476 -4.338 -1.304 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.602 -6.019 -0.823 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.032 -4.988 -3.212 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.346 -5.431 -1.661 1.00 0.00 H new ATOM 502 N ARG A 33 -8.376 -4.106 -1.597 1.00 0.00 N ATOM 503 CA ARG A 33 -9.594 -3.807 -0.851 1.00 0.00 C ATOM 504 C ARG A 33 -10.815 -4.382 -1.561 1.00 0.00 C ATOM 505 O ARG A 33 -11.598 -5.123 -0.966 1.00 0.00 O ATOM 506 CB ARG A 33 -9.756 -2.296 -0.671 1.00 0.00 C ATOM 507 CG ARG A 33 -10.909 -1.912 0.242 1.00 0.00 C ATOM 508 CD ARG A 33 -11.005 -0.405 0.415 1.00 0.00 C ATOM 509 NE ARG A 33 -11.279 0.276 -0.848 1.00 0.00 N ATOM 510 CZ ARG A 33 -11.835 1.481 -0.928 1.00 0.00 C ATOM 511 NH1 ARG A 33 -12.186 2.128 0.176 1.00 0.00 N ATOM 512 NH2 ARG A 33 -12.042 2.041 -2.113 1.00 0.00 N ATOM 0 H ARG A 33 -7.867 -3.284 -1.922 1.00 0.00 H new ATOM 0 HA ARG A 33 -9.512 -4.271 0.132 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.831 -1.886 -0.266 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -9.908 -1.836 -1.648 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -11.843 -2.292 -0.171 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.776 -2.383 1.216 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -11.793 -0.172 1.131 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -10.072 -0.028 0.835 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.030 -0.199 -1.716 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -12.029 1.701 1.089 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -12.612 3.052 0.112 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -11.774 1.547 -2.964 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -12.469 2.966 -2.173 1.00 0.00 H new ATOM 526 N ASP A 34 -10.968 -4.037 -2.836 1.00 0.00 N ATOM 527 CA ASP A 34 -12.092 -4.521 -3.630 1.00 0.00 C ATOM 528 C ASP A 34 -12.133 -6.045 -3.629 1.00 0.00 C ATOM 529 O ASP A 34 -13.205 -6.648 -3.557 1.00 0.00 O ATOM 530 CB ASP A 34 -11.990 -4.000 -5.065 1.00 0.00 C ATOM 531 CG ASP A 34 -13.118 -4.503 -5.945 1.00 0.00 C ATOM 532 OD1 ASP A 34 -14.186 -3.856 -5.969 1.00 0.00 O ATOM 533 OD2 ASP A 34 -12.933 -5.544 -6.610 1.00 0.00 O ATOM 0 H ASP A 34 -10.328 -3.424 -3.341 1.00 0.00 H new ATOM 0 HA ASP A 34 -13.014 -4.149 -3.183 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -12.000 -2.910 -5.054 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -11.035 -4.306 -5.493 1.00 0.00 H new ATOM 538 N THR A 35 -10.957 -6.659 -3.707 1.00 0.00 N ATOM 539 CA THR A 35 -10.852 -8.113 -3.709 1.00 0.00 C ATOM 540 C THR A 35 -11.459 -8.702 -2.440 1.00 0.00 C ATOM 541 O THR A 35 -12.327 -9.573 -2.503 1.00 0.00 O ATOM 542 CB THR A 35 -9.386 -8.570 -3.828 1.00 0.00 C ATOM 543 OG1 THR A 35 -8.803 -8.041 -5.025 1.00 0.00 O ATOM 544 CG2 THR A 35 -9.287 -10.088 -3.843 1.00 0.00 C ATOM 0 H THR A 35 -10.063 -6.172 -3.770 1.00 0.00 H new ATOM 0 HA THR A 35 -11.405 -8.474 -4.576 1.00 0.00 H new ATOM 0 HB THR A 35 -8.844 -8.195 -2.960 1.00 0.00 H new ATOM 0 HG1 THR A 35 -8.770 -7.063 -4.968 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.241 -10.384 -3.928 1.00 0.00 H new ATOM 0 HG22 THR A 35 -9.704 -10.489 -2.919 1.00 0.00 H new ATOM 0 HG23 THR A 35 -9.845 -10.481 -4.693 1.00 0.00 H new ATOM 552 N CYS A 36 -11.000 -8.216 -1.290 1.00 0.00 N ATOM 553 CA CYS A 36 -11.498 -8.694 -0.005 1.00 0.00 C ATOM 554 C CYS A 36 -13.015 -8.565 0.069 1.00 0.00 C ATOM 555 O CYS A 36 -13.701 -9.472 0.542 1.00 0.00 O ATOM 556 CB CYS A 36 -10.851 -7.915 1.142 1.00 0.00 C ATOM 557 SG CYS A 36 -11.352 -8.476 2.786 1.00 0.00 S ATOM 0 H CYS A 36 -10.285 -7.492 -1.222 1.00 0.00 H new ATOM 0 HA CYS A 36 -11.234 -9.747 0.090 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -9.767 -7.995 1.056 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -11.102 -6.859 1.037 1.00 0.00 H new ATOM 0 HG CYS A 36 -10.330 -8.435 3.589 1.00 0.00 H new ATOM 563 N ILE A 37 -13.532 -7.431 -0.400 1.00 0.00 N ATOM 564 CA ILE A 37 -14.970 -7.187 -0.397 1.00 0.00 C ATOM 565 C ILE A 37 -15.697 -8.253 -1.210 1.00 0.00 C ATOM 566 O ILE A 37 -16.772 -8.714 -0.828 1.00 0.00 O ATOM 567 CB ILE A 37 -15.307 -5.794 -0.966 1.00 0.00 C ATOM 568 CG1 ILE A 37 -14.611 -4.706 -0.144 1.00 0.00 C ATOM 569 CG2 ILE A 37 -16.814 -5.571 -0.980 1.00 0.00 C ATOM 570 CD1 ILE A 37 -14.758 -3.317 -0.727 1.00 0.00 C ATOM 0 H ILE A 37 -12.976 -6.668 -0.786 1.00 0.00 H new ATOM 0 HA ILE A 37 -15.303 -7.230 0.640 1.00 0.00 H new ATOM 0 HB ILE A 37 -14.945 -5.741 -1.993 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -15.017 -4.711 0.867 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -13.551 -4.946 -0.063 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -17.032 -4.583 -1.385 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -17.288 -6.330 -1.602 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -17.202 -5.640 0.036 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -14.240 -2.599 -0.092 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -14.326 -3.295 -1.727 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -15.815 -3.056 -0.783 1.00 0.00 H new ATOM 582 N LEU A 38 -15.098 -8.639 -2.332 1.00 0.00 N ATOM 583 CA LEU A 38 -15.681 -9.654 -3.199 1.00 0.00 C ATOM 584 C LEU A 38 -15.711 -11.008 -2.493 1.00 0.00 C ATOM 585 O LEU A 38 -16.662 -11.776 -2.640 1.00 0.00 O ATOM 586 CB LEU A 38 -14.880 -9.756 -4.503 1.00 0.00 C ATOM 587 CG LEU A 38 -15.696 -10.079 -5.761 1.00 0.00 C ATOM 588 CD1 LEU A 38 -16.379 -11.432 -5.635 1.00 0.00 C ATOM 589 CD2 LEU A 38 -16.720 -8.985 -6.029 1.00 0.00 C ATOM 0 H LEU A 38 -14.209 -8.263 -2.661 1.00 0.00 H new ATOM 0 HA LEU A 38 -16.705 -9.363 -3.434 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -14.359 -8.812 -4.663 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -14.117 -10.524 -4.380 1.00 0.00 H new ATOM 0 HG LEU A 38 -15.010 -10.125 -6.607 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -16.951 -11.637 -6.540 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -15.626 -12.208 -5.498 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -17.050 -11.422 -4.776 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -17.289 -9.231 -6.925 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -17.398 -8.905 -5.179 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -16.207 -8.034 -6.175 1.00 0.00 H new ATOM 601 N PHE A 39 -14.667 -11.289 -1.717 1.00 0.00 N ATOM 602 CA PHE A 39 -14.571 -12.551 -0.987 1.00 0.00 C ATOM 603 C PHE A 39 -15.587 -12.618 0.152 1.00 0.00 C ATOM 604 O PHE A 39 -16.581 -13.339 0.063 1.00 0.00 O ATOM 605 CB PHE A 39 -13.155 -12.743 -0.436 1.00 0.00 C ATOM 606 CG PHE A 39 -12.197 -13.339 -1.430 1.00 0.00 C ATOM 607 CD1 PHE A 39 -11.852 -12.653 -2.584 1.00 0.00 C ATOM 608 CD2 PHE A 39 -11.638 -14.588 -1.207 1.00 0.00 C ATOM 609 CE1 PHE A 39 -10.970 -13.201 -3.496 1.00 0.00 C ATOM 610 CE2 PHE A 39 -10.756 -15.141 -2.115 1.00 0.00 C ATOM 611 CZ PHE A 39 -10.422 -14.447 -3.261 1.00 0.00 C ATOM 0 H PHE A 39 -13.876 -10.660 -1.577 1.00 0.00 H new ATOM 0 HA PHE A 39 -14.795 -13.355 -1.688 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -12.769 -11.779 -0.106 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -13.200 -13.386 0.443 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -12.278 -11.678 -2.773 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -11.895 -15.135 -0.312 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -10.710 -12.656 -4.391 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -10.328 -16.115 -1.929 1.00 0.00 H new ATOM 0 HZ PHE A 39 -9.733 -14.878 -3.973 1.00 0.00 H new ATOM 621 N ASN A 40 -15.337 -11.861 1.219 1.00 0.00 N ATOM 622 CA ASN A 40 -16.232 -11.854 2.375 1.00 0.00 C ATOM 623 C ASN A 40 -16.210 -10.511 3.098 1.00 0.00 C ATOM 624 O ASN A 40 -16.611 -10.419 4.258 1.00 0.00 O ATOM 625 CB ASN A 40 -15.849 -12.971 3.349 1.00 0.00 C ATOM 626 CG ASN A 40 -14.347 -13.111 3.520 1.00 0.00 C ATOM 627 OD1 ASN A 40 -13.836 -14.212 3.726 1.00 0.00 O ATOM 628 ND2 ASN A 40 -13.629 -11.996 3.439 1.00 0.00 N ATOM 0 H ASN A 40 -14.527 -11.248 1.307 1.00 0.00 H new ATOM 0 HA ASN A 40 -17.244 -12.022 2.006 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -16.304 -12.773 4.319 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -16.259 -13.915 2.992 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -12.616 -12.033 3.549 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -14.091 -11.103 3.267 1.00 0.00 H new ATOM 635 N GLY A 41 -15.749 -9.474 2.410 1.00 0.00 N ATOM 636 CA GLY A 41 -15.687 -8.155 3.014 1.00 0.00 C ATOM 637 C GLY A 41 -17.062 -7.573 3.279 1.00 0.00 C ATOM 638 O GLY A 41 -17.793 -8.063 4.140 1.00 0.00 O ATOM 0 H GLY A 41 -15.417 -9.521 1.447 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -15.134 -8.214 3.951 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -15.132 -7.484 2.358 1.00 0.00 H new ATOM 642 N GLN A 42 -17.409 -6.524 2.536 1.00 0.00 N ATOM 643 CA GLN A 42 -18.705 -5.862 2.677 1.00 0.00 C ATOM 644 C GLN A 42 -18.865 -5.225 4.058 1.00 0.00 C ATOM 645 O GLN A 42 -18.678 -4.018 4.214 1.00 0.00 O ATOM 646 CB GLN A 42 -19.847 -6.847 2.409 1.00 0.00 C ATOM 647 CG GLN A 42 -19.937 -7.292 0.957 1.00 0.00 C ATOM 648 CD GLN A 42 -21.078 -8.261 0.712 1.00 0.00 C ATOM 649 OE1 GLN A 42 -20.913 -9.475 0.828 1.00 0.00 O ATOM 650 NE2 GLN A 42 -22.245 -7.728 0.368 1.00 0.00 N ATOM 0 H GLN A 42 -16.806 -6.111 1.825 1.00 0.00 H new ATOM 0 HA GLN A 42 -18.748 -5.064 1.935 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -19.715 -7.724 3.042 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -20.791 -6.384 2.698 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -20.066 -6.417 0.320 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -18.998 -7.762 0.666 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -22.338 -6.716 0.283 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -23.048 -8.331 0.189 1.00 0.00 H new ATOM 659 N ASP A 43 -19.213 -6.035 5.057 1.00 0.00 N ATOM 660 CA ASP A 43 -19.401 -5.531 6.414 1.00 0.00 C ATOM 661 C ASP A 43 -18.652 -6.381 7.439 1.00 0.00 C ATOM 662 O ASP A 43 -18.491 -5.975 8.590 1.00 0.00 O ATOM 663 CB ASP A 43 -20.890 -5.494 6.762 1.00 0.00 C ATOM 664 CG ASP A 43 -21.147 -4.940 8.150 1.00 0.00 C ATOM 665 OD1 ASP A 43 -21.109 -3.702 8.312 1.00 0.00 O ATOM 666 OD2 ASP A 43 -21.382 -5.745 9.076 1.00 0.00 O ATOM 0 H ASP A 43 -19.369 -7.037 4.952 1.00 0.00 H new ATOM 0 HA ASP A 43 -18.993 -4.521 6.450 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -21.417 -4.885 6.028 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -21.301 -6.501 6.694 1.00 0.00 H new ATOM 719 N CYS A 47 -12.337 -7.200 6.706 1.00 0.00 N ATOM 720 CA CYS A 47 -12.012 -6.298 5.607 1.00 0.00 C ATOM 721 C CYS A 47 -11.689 -4.901 6.126 1.00 0.00 C ATOM 722 O CYS A 47 -11.270 -4.028 5.367 1.00 0.00 O ATOM 723 CB CYS A 47 -13.172 -6.228 4.614 1.00 0.00 C ATOM 724 SG CYS A 47 -14.705 -5.570 5.313 1.00 0.00 S ATOM 0 HA CYS A 47 -11.131 -6.691 5.099 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -12.875 -5.607 3.769 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -13.363 -7.228 4.224 1.00 0.00 H new ATOM 0 HG CYS A 47 -15.626 -5.548 4.396 1.00 0.00 H new ATOM 730 N LYS A 48 -11.889 -4.698 7.425 1.00 0.00 N ATOM 731 CA LYS A 48 -11.619 -3.407 8.047 1.00 0.00 C ATOM 732 C LYS A 48 -10.143 -3.041 7.930 1.00 0.00 C ATOM 733 O LYS A 48 -9.778 -1.868 8.005 1.00 0.00 O ATOM 734 CB LYS A 48 -12.036 -3.429 9.519 1.00 0.00 C ATOM 735 CG LYS A 48 -11.399 -4.557 10.314 1.00 0.00 C ATOM 736 CD LYS A 48 -11.879 -4.562 11.757 1.00 0.00 C ATOM 737 CE LYS A 48 -11.281 -5.719 12.540 1.00 0.00 C ATOM 738 NZ LYS A 48 -11.757 -5.739 13.952 1.00 0.00 N ATOM 0 H LYS A 48 -12.237 -5.411 8.066 1.00 0.00 H new ATOM 0 HA LYS A 48 -12.203 -2.651 7.522 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -11.770 -2.477 9.978 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -13.120 -3.520 9.580 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -11.637 -5.513 9.847 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -10.314 -4.453 10.291 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -11.609 -3.620 12.234 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -12.967 -4.630 11.779 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -11.543 -6.659 12.055 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -10.194 -5.644 12.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -11.326 -6.543 14.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -11.485 -4.852 14.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -12.792 -5.836 13.968 1.00 0.00 H new ATOM 752 N GLU A 49 -9.299 -4.051 7.744 1.00 0.00 N ATOM 753 CA GLU A 49 -7.863 -3.832 7.616 1.00 0.00 C ATOM 754 C GLU A 49 -7.534 -3.112 6.311 1.00 0.00 C ATOM 755 O GLU A 49 -6.744 -2.167 6.295 1.00 0.00 O ATOM 756 CB GLU A 49 -7.114 -5.165 7.688 1.00 0.00 C ATOM 757 CG GLU A 49 -7.633 -6.208 6.714 1.00 0.00 C ATOM 758 CD GLU A 49 -6.918 -7.539 6.846 1.00 0.00 C ATOM 759 OE1 GLU A 49 -7.379 -8.383 7.643 1.00 0.00 O ATOM 760 OE2 GLU A 49 -5.898 -7.736 6.152 1.00 0.00 O ATOM 0 H GLU A 49 -9.585 -5.028 7.679 1.00 0.00 H new ATOM 0 HA GLU A 49 -7.541 -3.200 8.444 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -6.057 -4.989 7.490 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -7.187 -5.559 8.702 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -8.700 -6.355 6.880 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -7.517 -5.837 5.695 1.00 0.00 H new ATOM 767 N PHE A 50 -8.152 -3.559 5.221 1.00 0.00 N ATOM 768 CA PHE A 50 -7.924 -2.960 3.909 1.00 0.00 C ATOM 769 C PHE A 50 -8.526 -1.561 3.831 1.00 0.00 C ATOM 770 O PHE A 50 -7.942 -0.657 3.233 1.00 0.00 O ATOM 771 CB PHE A 50 -8.519 -3.843 2.811 1.00 0.00 C ATOM 772 CG PHE A 50 -7.857 -5.186 2.692 1.00 0.00 C ATOM 773 CD1 PHE A 50 -6.637 -5.315 2.047 1.00 0.00 C ATOM 774 CD2 PHE A 50 -8.454 -6.318 3.223 1.00 0.00 C ATOM 775 CE1 PHE A 50 -6.025 -6.549 1.934 1.00 0.00 C ATOM 776 CE2 PHE A 50 -7.847 -7.555 3.112 1.00 0.00 C ATOM 777 CZ PHE A 50 -6.631 -7.670 2.467 1.00 0.00 C ATOM 0 H PHE A 50 -8.815 -4.334 5.220 1.00 0.00 H new ATOM 0 HA PHE A 50 -6.847 -2.880 3.761 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -9.581 -3.987 3.009 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -8.440 -3.323 1.856 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -6.159 -4.442 1.628 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -9.404 -6.233 3.729 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -5.074 -6.637 1.430 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -8.323 -8.430 3.529 1.00 0.00 H new ATOM 0 HZ PHE A 50 -6.155 -8.635 2.380 1.00 0.00 H new ATOM 787 N ILE A 51 -9.697 -1.388 4.437 1.00 0.00 N ATOM 788 CA ILE A 51 -10.379 -0.099 4.429 1.00 0.00 C ATOM 789 C ILE A 51 -9.579 0.954 5.190 1.00 0.00 C ATOM 790 O ILE A 51 -9.256 2.011 4.648 1.00 0.00 O ATOM 791 CB ILE A 51 -11.789 -0.207 5.043 1.00 0.00 C ATOM 792 CG1 ILE A 51 -12.622 -1.237 4.275 1.00 0.00 C ATOM 793 CG2 ILE A 51 -12.476 1.152 5.038 1.00 0.00 C ATOM 794 CD1 ILE A 51 -13.965 -1.529 4.909 1.00 0.00 C ATOM 0 H ILE A 51 -10.193 -2.124 4.939 1.00 0.00 H new ATOM 0 HA ILE A 51 -10.468 0.206 3.386 1.00 0.00 H new ATOM 0 HB ILE A 51 -11.697 -0.539 6.077 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -12.781 -0.877 3.258 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -12.056 -2.166 4.200 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -13.470 1.059 5.475 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -11.888 1.859 5.623 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -12.562 1.512 4.013 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -14.498 -2.267 4.309 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -13.815 -1.919 5.916 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -14.551 -0.611 4.959 1.00 0.00 H new ATOM 806 N GLU A 52 -9.266 0.661 6.449 1.00 0.00 N ATOM 807 CA GLU A 52 -8.502 1.583 7.283 1.00 0.00 C ATOM 808 C GLU A 52 -7.151 1.899 6.650 1.00 0.00 C ATOM 809 O GLU A 52 -6.741 3.059 6.586 1.00 0.00 O ATOM 810 CB GLU A 52 -8.299 0.995 8.681 1.00 0.00 C ATOM 811 CG GLU A 52 -9.585 0.874 9.484 1.00 0.00 C ATOM 812 CD GLU A 52 -10.246 2.216 9.730 1.00 0.00 C ATOM 813 OE1 GLU A 52 -9.875 2.889 10.715 1.00 0.00 O ATOM 814 OE2 GLU A 52 -11.135 2.595 8.939 1.00 0.00 O ATOM 0 H GLU A 52 -9.530 -0.208 6.914 1.00 0.00 H new ATOM 0 HA GLU A 52 -9.069 2.510 7.367 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -7.844 0.009 8.589 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -7.595 1.620 9.230 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -10.280 0.222 8.954 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -9.368 0.399 10.441 1.00 0.00 H new ATOM 821 N LYS A 53 -6.462 0.861 6.185 1.00 0.00 N ATOM 822 CA LYS A 53 -5.157 1.030 5.557 1.00 0.00 C ATOM 823 C LYS A 53 -5.259 1.910 4.315 1.00 0.00 C ATOM 824 O LYS A 53 -4.358 2.694 4.020 1.00 0.00 O ATOM 825 CB LYS A 53 -4.568 -0.329 5.191 1.00 0.00 C ATOM 826 CG LYS A 53 -3.143 -0.262 4.663 1.00 0.00 C ATOM 827 CD LYS A 53 -2.168 0.166 5.748 1.00 0.00 C ATOM 828 CE LYS A 53 -0.725 0.058 5.280 1.00 0.00 C ATOM 829 NZ LYS A 53 -0.449 0.947 4.118 1.00 0.00 N ATOM 0 H LYS A 53 -6.786 -0.105 6.231 1.00 0.00 H new ATOM 0 HA LYS A 53 -4.497 1.523 6.271 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -4.589 -0.972 6.071 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -5.202 -0.798 4.439 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -2.851 -1.238 4.274 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -3.095 0.440 3.831 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -2.379 1.194 6.043 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -2.312 -0.455 6.632 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -0.057 0.317 6.101 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -0.509 -0.975 5.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -0.188 0.370 3.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -1.300 1.503 3.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 0.334 1.591 4.352 1.00 0.00 H new ATOM 843 N TYR A 54 -6.367 1.777 3.594 1.00 0.00 N ATOM 844 CA TYR A 54 -6.596 2.558 2.383 1.00 0.00 C ATOM 845 C TYR A 54 -6.771 4.038 2.713 1.00 0.00 C ATOM 846 O TYR A 54 -6.221 4.907 2.033 1.00 0.00 O ATOM 847 CB TYR A 54 -7.834 2.034 1.650 1.00 0.00 C ATOM 848 CG TYR A 54 -8.135 2.754 0.354 1.00 0.00 C ATOM 849 CD1 TYR A 54 -7.425 2.465 -0.804 1.00 0.00 C ATOM 850 CD2 TYR A 54 -9.135 3.716 0.287 1.00 0.00 C ATOM 851 CE1 TYR A 54 -7.702 3.115 -1.992 1.00 0.00 C ATOM 852 CE2 TYR A 54 -9.417 4.371 -0.897 1.00 0.00 C ATOM 853 CZ TYR A 54 -8.699 4.066 -2.033 1.00 0.00 C ATOM 854 OH TYR A 54 -8.979 4.715 -3.214 1.00 0.00 O ATOM 0 H TYR A 54 -7.123 1.134 3.828 1.00 0.00 H new ATOM 0 HA TYR A 54 -5.724 2.453 1.737 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -7.697 0.973 1.441 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -8.697 2.120 2.310 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -6.644 1.720 -0.776 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -9.701 3.956 1.175 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -7.140 2.879 -2.884 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -10.196 5.118 -0.932 1.00 0.00 H new ATOM 0 HH TYR A 54 -8.714 5.656 -3.141 1.00 0.00 H new ATOM 864 N LYS A 55 -7.538 4.313 3.764 1.00 0.00 N ATOM 865 CA LYS A 55 -7.796 5.684 4.189 1.00 0.00 C ATOM 866 C LYS A 55 -6.505 6.394 4.584 1.00 0.00 C ATOM 867 O LYS A 55 -6.220 7.492 4.106 1.00 0.00 O ATOM 868 CB LYS A 55 -8.780 5.698 5.361 1.00 0.00 C ATOM 869 CG LYS A 55 -10.175 5.219 4.990 1.00 0.00 C ATOM 870 CD LYS A 55 -11.095 5.197 6.200 1.00 0.00 C ATOM 871 CE LYS A 55 -12.519 4.830 5.813 1.00 0.00 C ATOM 872 NZ LYS A 55 -13.127 5.839 4.903 1.00 0.00 N ATOM 0 H LYS A 55 -7.992 3.602 4.338 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.233 6.219 3.346 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -8.389 5.068 6.160 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -8.846 6.711 5.757 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -10.594 5.872 4.225 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -10.115 4.220 4.558 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -10.720 4.480 6.930 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -11.088 6.175 6.681 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -12.523 3.854 5.327 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -13.128 4.740 6.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -14.157 5.697 4.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -12.922 6.795 5.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -12.728 5.731 3.949 1.00 0.00 H new ATOM 886 N GLU A 56 -5.725 5.761 5.457 1.00 0.00 N ATOM 887 CA GLU A 56 -4.466 6.342 5.912 1.00 0.00 C ATOM 888 C GLU A 56 -3.496 6.522 4.749 1.00 0.00 C ATOM 889 O GLU A 56 -2.765 7.511 4.687 1.00 0.00 O ATOM 890 CB GLU A 56 -3.831 5.469 6.997 1.00 0.00 C ATOM 891 CG GLU A 56 -3.561 4.041 6.556 1.00 0.00 C ATOM 892 CD GLU A 56 -2.968 3.190 7.662 1.00 0.00 C ATOM 893 OE1 GLU A 56 -3.747 2.577 8.421 1.00 0.00 O ATOM 894 OE2 GLU A 56 -1.724 3.136 7.769 1.00 0.00 O ATOM 0 H GLU A 56 -5.942 4.850 5.861 1.00 0.00 H new ATOM 0 HA GLU A 56 -4.683 7.323 6.334 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.893 5.925 7.314 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.487 5.453 7.867 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -4.492 3.588 6.214 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.880 4.050 5.705 1.00 0.00 H new ATOM 901 N CYS A 57 -3.492 5.560 3.830 1.00 0.00 N ATOM 902 CA CYS A 57 -2.615 5.620 2.665 1.00 0.00 C ATOM 903 C CYS A 57 -2.856 6.896 1.866 1.00 0.00 C ATOM 904 O CYS A 57 -1.931 7.673 1.630 1.00 0.00 O ATOM 905 CB CYS A 57 -2.828 4.399 1.769 1.00 0.00 C ATOM 906 SG CYS A 57 -1.986 2.907 2.344 1.00 0.00 S ATOM 0 H CYS A 57 -4.085 4.731 3.870 1.00 0.00 H new ATOM 0 HA CYS A 57 -1.585 5.623 3.022 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -3.897 4.196 1.698 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -2.481 4.635 0.763 1.00 0.00 H new ATOM 0 HG CYS A 57 -2.749 2.276 3.186 1.00 0.00 H new ATOM 912 N MET A 58 -4.102 7.106 1.450 1.00 0.00 N ATOM 913 CA MET A 58 -4.454 8.292 0.679 1.00 0.00 C ATOM 914 C MET A 58 -4.204 9.563 1.485 1.00 0.00 C ATOM 915 O MET A 58 -3.839 10.599 0.930 1.00 0.00 O ATOM 916 CB MET A 58 -5.918 8.235 0.241 1.00 0.00 C ATOM 917 CG MET A 58 -6.243 7.050 -0.652 1.00 0.00 C ATOM 918 SD MET A 58 -7.727 7.315 -1.642 1.00 0.00 S ATOM 919 CE MET A 58 -7.198 8.665 -2.694 1.00 0.00 C ATOM 0 H MET A 58 -4.881 6.473 1.633 1.00 0.00 H new ATOM 0 HA MET A 58 -3.819 8.312 -0.207 1.00 0.00 H new ATOM 0 HB2 MET A 58 -6.552 8.195 1.127 1.00 0.00 H new ATOM 0 HB3 MET A 58 -6.166 9.156 -0.287 1.00 0.00 H new ATOM 0 HG2 MET A 58 -5.399 6.856 -1.314 1.00 0.00 H new ATOM 0 HG3 MET A 58 -6.376 6.161 -0.036 1.00 0.00 H new ATOM 0 HE1 MET A 58 -7.755 8.636 -3.631 1.00 0.00 H new ATOM 0 HE2 MET A 58 -7.385 9.613 -2.190 1.00 0.00 H new ATOM 0 HE3 MET A 58 -6.132 8.568 -2.902 1.00 0.00 H new ATOM 929 N LYS A 59 -4.404 9.476 2.797 1.00 0.00 N ATOM 930 CA LYS A 59 -4.199 10.620 3.677 1.00 0.00 C ATOM 931 C LYS A 59 -2.755 11.107 3.607 1.00 0.00 C ATOM 932 O LYS A 59 -2.498 12.310 3.547 1.00 0.00 O ATOM 933 CB LYS A 59 -4.563 10.255 5.117 1.00 0.00 C ATOM 934 CG LYS A 59 -4.471 11.425 6.083 1.00 0.00 C ATOM 935 CD LYS A 59 -4.854 11.015 7.496 1.00 0.00 C ATOM 936 CE LYS A 59 -4.823 12.201 8.447 1.00 0.00 C ATOM 937 NZ LYS A 59 -5.758 13.279 8.022 1.00 0.00 N ATOM 0 H LYS A 59 -4.707 8.626 3.273 1.00 0.00 H new ATOM 0 HA LYS A 59 -4.850 11.427 3.342 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -5.578 9.857 5.137 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -3.902 9.459 5.459 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -3.455 11.820 6.081 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -5.126 12.228 5.746 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -5.852 10.577 7.491 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -4.169 10.245 7.851 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -5.086 11.868 9.451 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -3.810 12.599 8.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -5.927 13.926 8.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -5.341 13.808 7.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -6.660 12.858 7.721 1.00 0.00 H new ATOM 951 N GLY A 60 -1.816 10.166 3.617 1.00 0.00 N ATOM 952 CA GLY A 60 -0.411 10.521 3.545 1.00 0.00 C ATOM 953 C GLY A 60 -0.016 10.993 2.160 1.00 0.00 C ATOM 954 O GLY A 60 0.952 11.737 2.001 1.00 0.00 O ATOM 0 H GLY A 60 -2.003 9.165 3.674 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -0.198 11.306 4.270 1.00 0.00 H new ATOM 0 HA3 GLY A 60 0.196 9.659 3.821 1.00 0.00 H new ATOM 958 N TYR A 61 -0.771 10.555 1.158 1.00 0.00 N ATOM 959 CA TYR A 61 -0.511 10.934 -0.226 1.00 0.00 C ATOM 960 C TYR A 61 -0.717 12.432 -0.425 1.00 0.00 C ATOM 961 O TYR A 61 0.175 13.132 -0.905 1.00 0.00 O ATOM 962 CB TYR A 61 -1.427 10.144 -1.165 1.00 0.00 C ATOM 963 CG TYR A 61 -1.445 10.662 -2.586 1.00 0.00 C ATOM 964 CD1 TYR A 61 -0.348 10.498 -3.422 1.00 0.00 C ATOM 965 CD2 TYR A 61 -2.563 11.313 -3.091 1.00 0.00 C ATOM 966 CE1 TYR A 61 -0.364 10.971 -4.721 1.00 0.00 C ATOM 967 CE2 TYR A 61 -2.587 11.787 -4.388 1.00 0.00 C ATOM 968 CZ TYR A 61 -1.486 11.614 -5.199 1.00 0.00 C ATOM 969 OH TYR A 61 -1.508 12.086 -6.491 1.00 0.00 O ATOM 0 H TYR A 61 -1.571 9.934 1.280 1.00 0.00 H new ATOM 0 HA TYR A 61 0.527 10.699 -0.460 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -1.110 9.101 -1.173 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -2.442 10.165 -0.768 1.00 0.00 H new ATOM 0 HD1 TYR A 61 0.532 9.993 -3.051 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -3.428 11.451 -2.459 1.00 0.00 H new ATOM 0 HE1 TYR A 61 0.498 10.838 -5.358 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -3.465 12.291 -4.765 1.00 0.00 H new ATOM 0 HH TYR A 61 -2.372 12.512 -6.669 1.00 0.00 H new ATOM 979 N GLY A 62 -1.898 12.917 -0.055 1.00 0.00 N ATOM 980 CA GLY A 62 -2.197 14.329 -0.200 1.00 0.00 C ATOM 981 C GLY A 62 -3.682 14.599 -0.338 1.00 0.00 C ATOM 982 O GLY A 62 -4.110 15.753 -0.352 1.00 0.00 O ATOM 0 H GLY A 62 -2.653 12.357 0.342 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -1.812 14.869 0.665 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -1.678 14.719 -1.076 1.00 0.00 H new ATOM 986 N PHE A 63 -4.470 13.533 -0.439 1.00 0.00 N ATOM 987 CA PHE A 63 -5.916 13.661 -0.577 1.00 0.00 C ATOM 988 C PHE A 63 -6.633 12.532 0.152 1.00 0.00 C ATOM 989 O PHE A 63 -6.305 11.359 -0.024 1.00 0.00 O ATOM 990 CB PHE A 63 -6.313 13.667 -2.055 1.00 0.00 C ATOM 991 CG PHE A 63 -5.881 14.905 -2.788 1.00 0.00 C ATOM 992 CD1 PHE A 63 -6.643 16.061 -2.728 1.00 0.00 C ATOM 993 CD2 PHE A 63 -4.713 14.914 -3.533 1.00 0.00 C ATOM 994 CE1 PHE A 63 -6.248 17.203 -3.398 1.00 0.00 C ATOM 995 CE2 PHE A 63 -4.313 16.053 -4.206 1.00 0.00 C ATOM 996 CZ PHE A 63 -5.081 17.200 -4.138 1.00 0.00 C ATOM 0 H PHE A 63 -4.131 12.571 -0.428 1.00 0.00 H new ATOM 0 HA PHE A 63 -6.216 14.607 -0.127 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -5.878 12.795 -2.543 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -7.396 13.568 -2.132 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -7.556 16.069 -2.151 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -4.108 14.021 -3.589 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -6.851 18.097 -3.343 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -3.401 16.047 -4.785 1.00 0.00 H new ATOM 0 HZ PHE A 63 -4.770 18.092 -4.662 1.00 0.00 H new ATOM 1006 N GLU A 64 -7.614 12.896 0.971 1.00 0.00 N ATOM 1007 CA GLU A 64 -8.379 11.914 1.731 1.00 0.00 C ATOM 1008 C GLU A 64 -9.609 11.459 0.952 1.00 0.00 C ATOM 1009 O GLU A 64 -10.630 12.147 0.932 1.00 0.00 O ATOM 1010 CB GLU A 64 -8.799 12.502 3.080 1.00 0.00 C ATOM 1011 CG GLU A 64 -9.564 11.527 3.960 1.00 0.00 C ATOM 1012 CD GLU A 64 -9.978 12.141 5.283 1.00 0.00 C ATOM 1013 OE1 GLU A 64 -9.171 12.100 6.235 1.00 0.00 O ATOM 1014 OE2 GLU A 64 -11.110 12.665 5.366 1.00 0.00 O ATOM 0 H GLU A 64 -7.898 13.863 1.126 1.00 0.00 H new ATOM 0 HA GLU A 64 -7.743 11.046 1.903 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -7.909 12.838 3.613 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -9.417 13.383 2.906 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -10.452 11.183 3.429 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -8.945 10.650 4.148 1.00 0.00 H new ATOM 1021 N VAL A 65 -9.499 10.292 0.317 1.00 0.00 N ATOM 1022 CA VAL A 65 -10.589 9.727 -0.470 1.00 0.00 C ATOM 1023 C VAL A 65 -10.957 10.627 -1.656 1.00 0.00 C ATOM 1024 O VAL A 65 -11.184 11.825 -1.487 1.00 0.00 O ATOM 1025 CB VAL A 65 -11.835 9.493 0.402 1.00 0.00 C ATOM 1026 CG1 VAL A 65 -13.019 9.052 -0.447 1.00 0.00 C ATOM 1027 CG2 VAL A 65 -11.541 8.469 1.487 1.00 0.00 C ATOM 0 H VAL A 65 -8.657 9.717 0.335 1.00 0.00 H new ATOM 0 HA VAL A 65 -10.237 8.771 -0.857 1.00 0.00 H new ATOM 0 HB VAL A 65 -12.097 10.437 0.880 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -13.887 8.893 0.193 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -13.247 9.824 -1.182 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -12.772 8.123 -0.961 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -12.433 8.316 2.094 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -11.249 7.525 1.027 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -10.730 8.831 2.119 1.00 0.00 H new