USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 466 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 31 CYS SG : rot 143:sc= -2.12! USER MOD Set 1.2: A 34 CYS SG : rot -71:sc= 1.89 USER MOD Set 1.3: A 84 CYS SG : rot 171:sc= -0.703 USER MOD Set 1.4: A 87 CYS SG : rot -128:sc= 1.34 USER MOD Set 2.1: A 48 CYS SG : rot 160:sc= -1.01 USER MOD Set 2.2: A 51 CYS SG : rot -121:sc= 1.36 USER MOD Set 2.3: A 70 CYS SG : rot -165:sc= -1.14 USER MOD Set 2.4: A 73 CYS SG : rot -16:sc= 1.57 USER MOD Single : A 28 MET CE :methyl 179:sc= 0 (180deg=-0.0015) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -0.101 K(o=-0.1,f=-2.7!) USER MOD Single : A 43 THR OG1 : rot 170:sc= -0.796 USER MOD Single : A 44 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.045) USER MOD Single : A 46 GLN : amide:sc= -0.258 K(o=-0.26,f=-4.1!) USER MOD Single : A 47 HIS : no HD1:sc=-0.00157 X(o=-0.0016,f=-0.0052) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=-0.00079) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc=-0.00621 USER MOD Single : A 56 MET CE :methyl -168:sc= -8.34! (180deg=-8.79!) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.296 X(o=-0.3,f=0) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl 136:sc= -1.62 (180deg=-2.67) USER MOD Single : A 68 SER OG : rot -160:sc= -6.14! USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 78 SER OG : rot -9:sc= 0.719 USER MOD Single : A 82 SER OG : rot 180:sc= 0 USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 94 LYS NZ :NH3+ -160:sc= -0.0449 (180deg=-0.301) USER MOD ----------------------------------------------------------------- ATOM 381 N MET A 28 17.815 21.835 -11.069 1.00 0.00 N ATOM 382 CA MET A 28 17.512 20.409 -11.120 1.00 0.00 C ATOM 383 C MET A 28 18.425 19.695 -12.112 1.00 0.00 C ATOM 384 O MET A 28 18.339 19.917 -13.320 1.00 0.00 O ATOM 385 CB MET A 28 16.048 20.190 -11.507 1.00 0.00 C ATOM 386 CG MET A 28 15.082 20.351 -10.345 1.00 0.00 C ATOM 387 SD MET A 28 14.603 18.773 -9.616 1.00 0.00 S ATOM 388 CE MET A 28 15.599 18.771 -8.128 1.00 0.00 C ATOM 0 HA MET A 28 17.684 19.990 -10.128 1.00 0.00 H new ATOM 0 HB2 MET A 28 15.779 20.896 -12.293 1.00 0.00 H new ATOM 0 HB3 MET A 28 15.937 19.190 -11.925 1.00 0.00 H new ATOM 0 HG2 MET A 28 15.542 20.976 -9.579 1.00 0.00 H new ATOM 0 HG3 MET A 28 14.190 20.874 -10.689 1.00 0.00 H new ATOM 0 HE1 MET A 28 15.400 17.863 -7.558 1.00 0.00 H new ATOM 0 HE2 MET A 28 16.655 18.807 -8.397 1.00 0.00 H new ATOM 0 HE3 MET A 28 15.349 19.642 -7.522 1.00 0.00 H new ATOM 398 N ASP A 29 19.297 18.837 -11.595 1.00 0.00 N ATOM 399 CA ASP A 29 20.225 18.090 -12.435 1.00 0.00 C ATOM 400 C ASP A 29 20.174 16.600 -12.110 1.00 0.00 C ATOM 401 O ASP A 29 19.428 16.171 -11.229 1.00 0.00 O ATOM 402 CB ASP A 29 21.650 18.616 -12.252 1.00 0.00 C ATOM 403 CG ASP A 29 21.993 19.714 -13.240 1.00 0.00 C ATOM 404 OD1 ASP A 29 21.058 20.368 -13.749 1.00 0.00 O ATOM 405 OD2 ASP A 29 23.196 19.920 -13.503 1.00 0.00 O ATOM 0 H ASP A 29 19.381 18.641 -10.597 1.00 0.00 H new ATOM 0 HA ASP A 29 19.926 18.227 -13.474 1.00 0.00 H new ATOM 0 HB2 ASP A 29 21.767 18.995 -11.237 1.00 0.00 H new ATOM 0 HB3 ASP A 29 22.356 17.793 -12.368 1.00 0.00 H new ATOM 410 N THR A 30 20.972 15.815 -12.827 1.00 0.00 N ATOM 411 CA THR A 30 21.016 14.374 -12.617 1.00 0.00 C ATOM 412 C THR A 30 21.873 14.021 -11.406 1.00 0.00 C ATOM 413 O THR A 30 22.965 14.562 -11.226 1.00 0.00 O ATOM 414 CB THR A 30 21.570 13.642 -13.854 1.00 0.00 C ATOM 415 OG1 THR A 30 20.804 13.990 -15.013 1.00 0.00 O ATOM 416 CG2 THR A 30 21.536 12.135 -13.652 1.00 0.00 C ATOM 0 H THR A 30 21.597 16.154 -13.559 1.00 0.00 H new ATOM 0 HA THR A 30 19.991 14.049 -12.441 1.00 0.00 H new ATOM 0 HB THR A 30 22.606 13.950 -13.997 1.00 0.00 H new ATOM 0 HG1 THR A 30 21.164 13.522 -15.795 1.00 0.00 H new ATOM 0 HG21 THR A 30 21.932 11.640 -14.539 1.00 0.00 H new ATOM 0 HG22 THR A 30 22.144 11.870 -12.787 1.00 0.00 H new ATOM 0 HG23 THR A 30 20.508 11.813 -13.486 1.00 0.00 H new ATOM 424 N CYS A 31 21.372 13.110 -10.578 1.00 0.00 N ATOM 425 CA CYS A 31 22.092 12.684 -9.384 1.00 0.00 C ATOM 426 C CYS A 31 23.541 12.339 -9.716 1.00 0.00 C ATOM 427 O CYS A 31 23.874 12.062 -10.867 1.00 0.00 O ATOM 428 CB CYS A 31 21.400 11.475 -8.750 1.00 0.00 C ATOM 429 SG CYS A 31 22.061 11.012 -7.117 1.00 0.00 S ATOM 0 H CYS A 31 20.470 12.653 -10.712 1.00 0.00 H new ATOM 0 HA CYS A 31 22.088 13.511 -8.673 1.00 0.00 H new ATOM 0 HB2 CYS A 31 20.336 11.689 -8.652 1.00 0.00 H new ATOM 0 HB3 CYS A 31 21.493 10.622 -9.423 1.00 0.00 H new ATOM 0 HG CYS A 31 21.088 10.617 -6.351 1.00 0.00 H new ATOM 434 N GLU A 32 24.396 12.357 -8.698 1.00 0.00 N ATOM 435 CA GLU A 32 25.808 12.047 -8.882 1.00 0.00 C ATOM 436 C GLU A 32 26.172 10.737 -8.188 1.00 0.00 C ATOM 437 O GLU A 32 27.073 10.021 -8.625 1.00 0.00 O ATOM 438 CB GLU A 32 26.678 13.183 -8.340 1.00 0.00 C ATOM 439 CG GLU A 32 26.350 14.540 -8.940 1.00 0.00 C ATOM 440 CD GLU A 32 27.469 15.546 -8.753 1.00 0.00 C ATOM 441 OE1 GLU A 32 27.653 16.023 -7.613 1.00 0.00 O ATOM 442 OE2 GLU A 32 28.161 15.857 -9.745 1.00 0.00 O ATOM 0 H GLU A 32 24.135 12.583 -7.738 1.00 0.00 H new ATOM 0 HA GLU A 32 25.993 11.936 -9.950 1.00 0.00 H new ATOM 0 HB2 GLU A 32 26.560 13.235 -7.258 1.00 0.00 H new ATOM 0 HB3 GLU A 32 27.725 12.952 -8.535 1.00 0.00 H new ATOM 0 HG2 GLU A 32 26.146 14.423 -10.004 1.00 0.00 H new ATOM 0 HG3 GLU A 32 25.439 14.925 -8.481 1.00 0.00 H new ATOM 449 N ARG A 33 25.466 10.432 -7.104 1.00 0.00 N ATOM 450 CA ARG A 33 25.715 9.211 -6.348 1.00 0.00 C ATOM 451 C ARG A 33 25.239 7.985 -7.123 1.00 0.00 C ATOM 452 O ARG A 33 25.997 7.039 -7.336 1.00 0.00 O ATOM 453 CB ARG A 33 25.013 9.274 -4.991 1.00 0.00 C ATOM 454 CG ARG A 33 25.724 8.487 -3.901 1.00 0.00 C ATOM 455 CD ARG A 33 24.733 7.838 -2.947 1.00 0.00 C ATOM 456 NE ARG A 33 25.366 7.426 -1.697 1.00 0.00 N ATOM 457 CZ ARG A 33 26.263 6.450 -1.615 1.00 0.00 C ATOM 458 NH1 ARG A 33 26.630 5.789 -2.704 1.00 0.00 N ATOM 459 NH2 ARG A 33 26.795 6.133 -0.441 1.00 0.00 N ATOM 0 H ARG A 33 24.717 11.014 -6.730 1.00 0.00 H new ATOM 0 HA ARG A 33 26.790 9.124 -6.189 1.00 0.00 H new ATOM 0 HB2 ARG A 33 24.932 10.316 -4.681 1.00 0.00 H new ATOM 0 HB3 ARG A 33 23.997 8.893 -5.099 1.00 0.00 H new ATOM 0 HG2 ARG A 33 26.350 7.719 -4.355 1.00 0.00 H new ATOM 0 HG3 ARG A 33 26.386 9.150 -3.344 1.00 0.00 H new ATOM 0 HD2 ARG A 33 23.926 8.538 -2.731 1.00 0.00 H new ATOM 0 HD3 ARG A 33 24.282 6.970 -3.428 1.00 0.00 H new ATOM 0 HE ARG A 33 25.105 7.914 -0.840 1.00 0.00 H new ATOM 0 HH11 ARG A 33 26.223 6.030 -3.608 1.00 0.00 H new ATOM 0 HH12 ARG A 33 27.319 5.040 -2.638 1.00 0.00 H new ATOM 0 HH21 ARG A 33 26.515 6.639 0.399 1.00 0.00 H new ATOM 0 HH22 ARG A 33 27.484 5.383 -0.379 1.00 0.00 H new ATOM 473 N CYS A 34 23.978 8.010 -7.542 1.00 0.00 N ATOM 474 CA CYS A 34 23.399 6.902 -8.291 1.00 0.00 C ATOM 475 C CYS A 34 23.575 7.110 -9.793 1.00 0.00 C ATOM 476 O CYS A 34 23.338 6.202 -10.588 1.00 0.00 O ATOM 477 CB CYS A 34 21.913 6.753 -7.957 1.00 0.00 C ATOM 478 SG CYS A 34 20.885 8.155 -8.500 1.00 0.00 S ATOM 0 H CYS A 34 23.338 8.786 -7.375 1.00 0.00 H new ATOM 0 HA CYS A 34 23.922 5.990 -8.004 1.00 0.00 H new ATOM 0 HB2 CYS A 34 21.537 5.840 -8.419 1.00 0.00 H new ATOM 0 HB3 CYS A 34 21.804 6.632 -6.879 1.00 0.00 H new ATOM 0 HG CYS A 34 21.135 9.191 -7.755 1.00 0.00 H new ATOM 483 N ASN A 35 23.992 8.313 -10.173 1.00 0.00 N ATOM 484 CA ASN A 35 24.199 8.642 -11.579 1.00 0.00 C ATOM 485 C ASN A 35 22.889 8.561 -12.355 1.00 0.00 C ATOM 486 O ASN A 35 22.841 8.016 -13.457 1.00 0.00 O ATOM 487 CB ASN A 35 25.231 7.697 -12.198 1.00 0.00 C ATOM 488 CG ASN A 35 26.627 7.924 -11.648 1.00 0.00 C ATOM 489 OD1 ASN A 35 27.242 8.961 -11.897 1.00 0.00 O ATOM 490 ND2 ASN A 35 27.132 6.953 -10.897 1.00 0.00 N ATOM 0 H ASN A 35 24.193 9.076 -9.527 1.00 0.00 H new ATOM 0 HA ASN A 35 24.572 9.665 -11.636 1.00 0.00 H new ATOM 0 HB2 ASN A 35 24.933 6.665 -12.011 1.00 0.00 H new ATOM 0 HB3 ASN A 35 25.243 7.834 -13.279 1.00 0.00 H new ATOM 0 HD21 ASN A 35 28.066 7.049 -10.500 1.00 0.00 H new ATOM 0 HD22 ASN A 35 26.586 6.111 -10.717 1.00 0.00 H new ATOM 497 N GLY A 36 21.827 9.108 -11.772 1.00 0.00 N ATOM 498 CA GLY A 36 20.530 9.087 -12.423 1.00 0.00 C ATOM 499 C GLY A 36 19.941 7.693 -12.498 1.00 0.00 C ATOM 500 O GLY A 36 19.198 7.373 -13.427 1.00 0.00 O ATOM 0 H GLY A 36 21.841 9.565 -10.860 1.00 0.00 H new ATOM 0 HA2 GLY A 36 19.845 9.739 -11.881 1.00 0.00 H new ATOM 0 HA3 GLY A 36 20.626 9.492 -13.430 1.00 0.00 H new ATOM 504 N LYS A 37 20.273 6.858 -11.519 1.00 0.00 N ATOM 505 CA LYS A 37 19.772 5.490 -11.477 1.00 0.00 C ATOM 506 C LYS A 37 18.593 5.371 -10.516 1.00 0.00 C ATOM 507 O LYS A 37 17.493 4.989 -10.913 1.00 0.00 O ATOM 508 CB LYS A 37 20.887 4.530 -11.054 1.00 0.00 C ATOM 509 CG LYS A 37 21.929 4.295 -12.133 1.00 0.00 C ATOM 510 CD LYS A 37 21.440 3.301 -13.173 1.00 0.00 C ATOM 511 CE LYS A 37 21.502 1.873 -12.652 1.00 0.00 C ATOM 512 NZ LYS A 37 20.884 0.908 -13.604 1.00 0.00 N ATOM 0 H LYS A 37 20.888 7.106 -10.743 1.00 0.00 H new ATOM 0 HA LYS A 37 19.431 5.224 -12.477 1.00 0.00 H new ATOM 0 HB2 LYS A 37 21.379 4.927 -10.166 1.00 0.00 H new ATOM 0 HB3 LYS A 37 20.445 3.574 -10.773 1.00 0.00 H new ATOM 0 HG2 LYS A 37 22.172 5.241 -12.618 1.00 0.00 H new ATOM 0 HG3 LYS A 37 22.848 3.925 -11.678 1.00 0.00 H new ATOM 0 HD2 LYS A 37 20.415 3.542 -13.455 1.00 0.00 H new ATOM 0 HD3 LYS A 37 22.047 3.387 -14.074 1.00 0.00 H new ATOM 0 HE2 LYS A 37 22.541 1.595 -12.477 1.00 0.00 H new ATOM 0 HE3 LYS A 37 20.990 1.814 -11.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 20.946 -0.054 -13.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 19.885 1.158 -13.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 21.389 0.945 -14.513 1.00 0.00 H new ATOM 526 N GLY A 38 18.830 5.702 -9.251 1.00 0.00 N ATOM 527 CA GLY A 38 17.778 5.627 -8.254 1.00 0.00 C ATOM 528 C GLY A 38 18.087 4.626 -7.159 1.00 0.00 C ATOM 529 O GLY A 38 17.243 4.346 -6.309 1.00 0.00 O ATOM 0 H GLY A 38 19.732 6.021 -8.898 1.00 0.00 H new ATOM 0 HA2 GLY A 38 17.631 6.612 -7.811 1.00 0.00 H new ATOM 0 HA3 GLY A 38 16.841 5.353 -8.739 1.00 0.00 H new ATOM 533 N ASN A 39 19.300 4.085 -7.179 1.00 0.00 N ATOM 534 CA ASN A 39 19.718 3.107 -6.181 1.00 0.00 C ATOM 535 C ASN A 39 21.174 3.326 -5.781 1.00 0.00 C ATOM 536 O ASN A 39 21.931 3.985 -6.493 1.00 0.00 O ATOM 537 CB ASN A 39 19.534 1.687 -6.720 1.00 0.00 C ATOM 538 CG ASN A 39 20.595 1.311 -7.735 1.00 0.00 C ATOM 539 OD1 ASN A 39 21.083 2.159 -8.482 1.00 0.00 O ATOM 540 ND2 ASN A 39 20.957 0.034 -7.768 1.00 0.00 N ATOM 0 H ASN A 39 20.011 4.307 -7.875 1.00 0.00 H new ATOM 0 HA ASN A 39 19.093 3.237 -5.297 1.00 0.00 H new ATOM 0 HB2 ASN A 39 19.562 0.980 -5.891 1.00 0.00 H new ATOM 0 HB3 ASN A 39 18.549 1.601 -7.179 1.00 0.00 H new ATOM 0 HD21 ASN A 39 21.666 -0.278 -8.431 1.00 0.00 H new ATOM 0 HD22 ASN A 39 20.526 -0.635 -7.130 1.00 0.00 H new ATOM 547 N GLU A 40 21.558 2.767 -4.637 1.00 0.00 N ATOM 548 CA GLU A 40 22.924 2.902 -4.143 1.00 0.00 C ATOM 549 C GLU A 40 23.917 2.255 -5.104 1.00 0.00 C ATOM 550 O GLU A 40 23.670 1.187 -5.665 1.00 0.00 O ATOM 551 CB GLU A 40 23.052 2.269 -2.756 1.00 0.00 C ATOM 552 CG GLU A 40 22.275 3.004 -1.677 1.00 0.00 C ATOM 553 CD GLU A 40 23.094 4.087 -1.003 1.00 0.00 C ATOM 554 OE1 GLU A 40 23.206 5.191 -1.575 1.00 0.00 O ATOM 555 OE2 GLU A 40 23.624 3.830 0.099 1.00 0.00 O ATOM 0 H GLU A 40 20.944 2.217 -4.036 1.00 0.00 H new ATOM 0 HA GLU A 40 23.155 3.965 -4.072 1.00 0.00 H new ATOM 0 HB2 GLU A 40 22.704 1.237 -2.803 1.00 0.00 H new ATOM 0 HB3 GLU A 40 24.105 2.238 -2.476 1.00 0.00 H new ATOM 0 HG2 GLU A 40 21.383 3.449 -2.117 1.00 0.00 H new ATOM 0 HG3 GLU A 40 21.938 2.289 -0.927 1.00 0.00 H new ATOM 562 N PRO A 41 25.067 2.916 -5.300 1.00 0.00 N ATOM 563 CA PRO A 41 26.121 2.425 -6.193 1.00 0.00 C ATOM 564 C PRO A 41 26.814 1.183 -5.642 1.00 0.00 C ATOM 565 O PRO A 41 27.823 0.733 -6.183 1.00 0.00 O ATOM 566 CB PRO A 41 27.101 3.598 -6.264 1.00 0.00 C ATOM 567 CG PRO A 41 26.886 4.348 -4.995 1.00 0.00 C ATOM 568 CD PRO A 41 25.428 4.195 -4.665 1.00 0.00 C ATOM 0 HA PRO A 41 25.726 2.123 -7.163 1.00 0.00 H new ATOM 0 HB2 PRO A 41 28.130 3.249 -6.348 1.00 0.00 H new ATOM 0 HB3 PRO A 41 26.905 4.226 -7.133 1.00 0.00 H new ATOM 0 HG2 PRO A 41 27.511 3.949 -4.196 1.00 0.00 H new ATOM 0 HG3 PRO A 41 27.151 5.399 -5.113 1.00 0.00 H new ATOM 0 HD2 PRO A 41 25.260 4.171 -3.588 1.00 0.00 H new ATOM 0 HD3 PRO A 41 24.837 5.021 -5.061 1.00 0.00 H new ATOM 576 N GLY A 42 26.266 0.634 -4.563 1.00 0.00 N ATOM 577 CA GLY A 42 26.845 -0.551 -3.957 1.00 0.00 C ATOM 578 C GLY A 42 25.794 -1.541 -3.498 1.00 0.00 C ATOM 579 O GLY A 42 25.999 -2.275 -2.531 1.00 0.00 O ATOM 0 H GLY A 42 25.431 0.989 -4.097 1.00 0.00 H new ATOM 0 HA2 GLY A 42 27.507 -1.036 -4.675 1.00 0.00 H new ATOM 0 HA3 GLY A 42 27.459 -0.257 -3.106 1.00 0.00 H new ATOM 583 N THR A 43 24.660 -1.564 -4.194 1.00 0.00 N ATOM 584 CA THR A 43 23.571 -2.469 -3.851 1.00 0.00 C ATOM 585 C THR A 43 23.060 -3.206 -5.084 1.00 0.00 C ATOM 586 O THR A 43 23.378 -2.839 -6.215 1.00 0.00 O ATOM 587 CB THR A 43 22.399 -1.715 -3.195 1.00 0.00 C ATOM 588 OG1 THR A 43 22.039 -0.580 -3.991 1.00 0.00 O ATOM 589 CG2 THR A 43 22.767 -1.259 -1.791 1.00 0.00 C ATOM 0 H THR A 43 24.473 -0.966 -4.999 1.00 0.00 H new ATOM 0 HA THR A 43 23.972 -3.191 -3.140 1.00 0.00 H new ATOM 0 HB THR A 43 21.550 -2.396 -3.129 1.00 0.00 H new ATOM 0 HG1 THR A 43 21.198 -0.201 -3.659 1.00 0.00 H new ATOM 0 HG21 THR A 43 21.924 -0.729 -1.348 1.00 0.00 H new ATOM 0 HG22 THR A 43 23.012 -2.127 -1.179 1.00 0.00 H new ATOM 0 HG23 THR A 43 23.629 -0.594 -1.839 1.00 0.00 H new ATOM 597 N LYS A 44 22.265 -4.246 -4.858 1.00 0.00 N ATOM 598 CA LYS A 44 21.707 -5.034 -5.950 1.00 0.00 C ATOM 599 C LYS A 44 20.252 -4.655 -6.207 1.00 0.00 C ATOM 600 O LYS A 44 19.707 -3.766 -5.553 1.00 0.00 O ATOM 601 CB LYS A 44 21.807 -6.528 -5.632 1.00 0.00 C ATOM 602 CG LYS A 44 23.190 -7.109 -5.867 1.00 0.00 C ATOM 603 CD LYS A 44 23.296 -8.530 -5.339 1.00 0.00 C ATOM 604 CE LYS A 44 24.707 -9.077 -5.491 1.00 0.00 C ATOM 605 NZ LYS A 44 25.655 -8.442 -4.534 1.00 0.00 N ATOM 0 H LYS A 44 21.992 -4.563 -3.928 1.00 0.00 H new ATOM 0 HA LYS A 44 22.284 -4.821 -6.850 1.00 0.00 H new ATOM 0 HB2 LYS A 44 21.527 -6.689 -4.591 1.00 0.00 H new ATOM 0 HB3 LYS A 44 21.086 -7.070 -6.244 1.00 0.00 H new ATOM 0 HG2 LYS A 44 23.413 -7.099 -6.934 1.00 0.00 H new ATOM 0 HG3 LYS A 44 23.936 -6.482 -5.379 1.00 0.00 H new ATOM 0 HD2 LYS A 44 23.008 -8.551 -4.288 1.00 0.00 H new ATOM 0 HD3 LYS A 44 22.596 -9.172 -5.875 1.00 0.00 H new ATOM 0 HE2 LYS A 44 24.698 -10.155 -5.331 1.00 0.00 H new ATOM 0 HE3 LYS A 44 25.054 -8.909 -6.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 26.571 -8.934 -4.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 25.787 -7.442 -4.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 25.270 -8.506 -3.570 1.00 0.00 H new ATOM 619 N VAL A 45 19.628 -5.335 -7.163 1.00 0.00 N ATOM 620 CA VAL A 45 18.235 -5.071 -7.505 1.00 0.00 C ATOM 621 C VAL A 45 17.515 -6.353 -7.907 1.00 0.00 C ATOM 622 O VAL A 45 18.106 -7.240 -8.523 1.00 0.00 O ATOM 623 CB VAL A 45 18.122 -4.050 -8.652 1.00 0.00 C ATOM 624 CG1 VAL A 45 16.665 -3.819 -9.021 1.00 0.00 C ATOM 625 CG2 VAL A 45 18.798 -2.742 -8.269 1.00 0.00 C ATOM 0 H VAL A 45 20.065 -6.073 -7.715 1.00 0.00 H new ATOM 0 HA VAL A 45 17.764 -4.658 -6.613 1.00 0.00 H new ATOM 0 HB VAL A 45 18.633 -4.454 -9.526 1.00 0.00 H new ATOM 0 HG11 VAL A 45 16.606 -3.095 -9.833 1.00 0.00 H new ATOM 0 HG12 VAL A 45 16.217 -4.760 -9.341 1.00 0.00 H new ATOM 0 HG13 VAL A 45 16.126 -3.437 -8.154 1.00 0.00 H new ATOM 0 HG21 VAL A 45 18.709 -2.032 -9.091 1.00 0.00 H new ATOM 0 HG22 VAL A 45 18.318 -2.331 -7.381 1.00 0.00 H new ATOM 0 HG23 VAL A 45 19.852 -2.925 -8.060 1.00 0.00 H new ATOM 635 N GLN A 46 16.237 -6.443 -7.556 1.00 0.00 N ATOM 636 CA GLN A 46 15.436 -7.618 -7.881 1.00 0.00 C ATOM 637 C GLN A 46 14.279 -7.249 -8.803 1.00 0.00 C ATOM 638 O GLN A 46 13.381 -6.499 -8.420 1.00 0.00 O ATOM 639 CB GLN A 46 14.899 -8.265 -6.603 1.00 0.00 C ATOM 640 CG GLN A 46 15.961 -8.478 -5.537 1.00 0.00 C ATOM 641 CD GLN A 46 15.374 -8.894 -4.202 1.00 0.00 C ATOM 642 OE1 GLN A 46 15.762 -8.381 -3.153 1.00 0.00 O ATOM 643 NE2 GLN A 46 14.432 -9.830 -4.236 1.00 0.00 N ATOM 0 H GLN A 46 15.733 -5.717 -7.047 1.00 0.00 H new ATOM 0 HA GLN A 46 16.077 -8.332 -8.399 1.00 0.00 H new ATOM 0 HB2 GLN A 46 14.106 -7.639 -6.194 1.00 0.00 H new ATOM 0 HB3 GLN A 46 14.449 -9.226 -6.853 1.00 0.00 H new ATOM 0 HG2 GLN A 46 16.662 -9.242 -5.875 1.00 0.00 H new ATOM 0 HG3 GLN A 46 16.530 -7.558 -5.408 1.00 0.00 H new ATOM 0 HE21 GLN A 46 14.141 -10.228 -5.129 1.00 0.00 H new ATOM 0 HE22 GLN A 46 14.000 -10.151 -3.369 1.00 0.00 H new ATOM 652 N HIS A 47 14.306 -7.782 -10.021 1.00 0.00 N ATOM 653 CA HIS A 47 13.259 -7.509 -10.999 1.00 0.00 C ATOM 654 C HIS A 47 11.895 -7.414 -10.321 1.00 0.00 C ATOM 655 O HIS A 47 11.627 -8.109 -9.341 1.00 0.00 O ATOM 656 CB HIS A 47 13.234 -8.601 -12.069 1.00 0.00 C ATOM 657 CG HIS A 47 12.338 -8.285 -13.226 1.00 0.00 C ATOM 658 ND1 HIS A 47 12.510 -7.180 -14.032 1.00 0.00 N ATOM 659 CD2 HIS A 47 11.256 -8.938 -13.712 1.00 0.00 C ATOM 660 CE1 HIS A 47 11.572 -7.166 -14.963 1.00 0.00 C ATOM 661 NE2 HIS A 47 10.799 -8.222 -14.791 1.00 0.00 N ATOM 0 H HIS A 47 15.042 -8.405 -10.354 1.00 0.00 H new ATOM 0 HA HIS A 47 13.478 -6.552 -11.472 1.00 0.00 H new ATOM 0 HB2 HIS A 47 14.247 -8.760 -12.438 1.00 0.00 H new ATOM 0 HB3 HIS A 47 12.910 -9.537 -11.614 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.831 -9.852 -13.323 1.00 0.00 H new ATOM 0 HE1 HIS A 47 11.457 -6.418 -15.733 1.00 0.00 H new ATOM 0 HE2 HIS A 47 9.993 -8.467 -15.366 1.00 0.00 H new ATOM 669 N CYS A 48 11.037 -6.548 -10.850 1.00 0.00 N ATOM 670 CA CYS A 48 9.701 -6.360 -10.297 1.00 0.00 C ATOM 671 C CYS A 48 8.648 -7.027 -11.178 1.00 0.00 C ATOM 672 O CYS A 48 8.812 -7.123 -12.395 1.00 0.00 O ATOM 673 CB CYS A 48 9.391 -4.869 -10.153 1.00 0.00 C ATOM 674 SG CYS A 48 7.739 -4.515 -9.473 1.00 0.00 S ATOM 0 H CYS A 48 11.243 -5.965 -11.661 1.00 0.00 H new ATOM 0 HA CYS A 48 9.674 -6.827 -9.312 1.00 0.00 H new ATOM 0 HB2 CYS A 48 10.143 -4.413 -9.508 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.479 -4.395 -11.130 1.00 0.00 H new ATOM 0 HG CYS A 48 7.716 -3.306 -8.995 1.00 0.00 H new ATOM 679 N HIS A 49 7.568 -7.486 -10.555 1.00 0.00 N ATOM 680 CA HIS A 49 6.487 -8.143 -11.282 1.00 0.00 C ATOM 681 C HIS A 49 5.306 -7.196 -11.472 1.00 0.00 C ATOM 682 O HIS A 49 4.728 -7.119 -12.556 1.00 0.00 O ATOM 683 CB HIS A 49 6.034 -9.399 -10.538 1.00 0.00 C ATOM 684 CG HIS A 49 7.109 -10.433 -10.397 1.00 0.00 C ATOM 685 ND1 HIS A 49 7.272 -11.475 -11.285 1.00 0.00 N ATOM 686 CD2 HIS A 49 8.080 -10.579 -9.465 1.00 0.00 C ATOM 687 CE1 HIS A 49 8.295 -12.219 -10.904 1.00 0.00 C ATOM 688 NE2 HIS A 49 8.804 -11.696 -9.803 1.00 0.00 N ATOM 0 H HIS A 49 7.418 -7.415 -9.549 1.00 0.00 H new ATOM 0 HA HIS A 49 6.863 -8.428 -12.265 1.00 0.00 H new ATOM 0 HB2 HIS A 49 5.681 -9.116 -9.546 1.00 0.00 H new ATOM 0 HB3 HIS A 49 5.187 -9.838 -11.065 1.00 0.00 H new ATOM 0 HD2 HIS A 49 8.253 -9.937 -8.614 1.00 0.00 H new ATOM 0 HE1 HIS A 49 8.654 -13.105 -11.407 1.00 0.00 H new ATOM 0 HE2 HIS A 49 9.604 -12.062 -9.288 1.00 0.00 H new ATOM 696 N TYR A 50 4.953 -6.478 -10.412 1.00 0.00 N ATOM 697 CA TYR A 50 3.839 -5.539 -10.461 1.00 0.00 C ATOM 698 C TYR A 50 3.728 -4.897 -11.841 1.00 0.00 C ATOM 699 O TYR A 50 2.679 -4.954 -12.483 1.00 0.00 O ATOM 700 CB TYR A 50 4.010 -4.456 -9.395 1.00 0.00 C ATOM 701 CG TYR A 50 3.279 -4.755 -8.105 1.00 0.00 C ATOM 702 CD1 TYR A 50 3.362 -6.009 -7.512 1.00 0.00 C ATOM 703 CD2 TYR A 50 2.506 -3.785 -7.480 1.00 0.00 C ATOM 704 CE1 TYR A 50 2.696 -6.288 -6.334 1.00 0.00 C ATOM 705 CE2 TYR A 50 1.838 -4.054 -6.302 1.00 0.00 C ATOM 706 CZ TYR A 50 1.936 -5.307 -5.733 1.00 0.00 C ATOM 707 OH TYR A 50 1.270 -5.579 -4.559 1.00 0.00 O ATOM 0 H TYR A 50 5.422 -6.528 -9.508 1.00 0.00 H new ATOM 0 HA TYR A 50 2.921 -6.093 -10.263 1.00 0.00 H new ATOM 0 HB2 TYR A 50 5.072 -4.333 -9.181 1.00 0.00 H new ATOM 0 HB3 TYR A 50 3.653 -3.506 -9.793 1.00 0.00 H new ATOM 0 HD1 TYR A 50 3.957 -6.779 -7.980 1.00 0.00 H new ATOM 0 HD2 TYR A 50 2.426 -2.803 -7.923 1.00 0.00 H new ATOM 0 HE1 TYR A 50 2.770 -7.268 -5.887 1.00 0.00 H new ATOM 0 HE2 TYR A 50 1.242 -3.288 -5.829 1.00 0.00 H new ATOM 0 HH TYR A 50 0.782 -4.781 -4.267 1.00 0.00 H new ATOM 717 N CYS A 51 4.819 -4.287 -12.291 1.00 0.00 N ATOM 718 CA CYS A 51 4.848 -3.634 -13.594 1.00 0.00 C ATOM 719 C CYS A 51 5.615 -4.477 -14.609 1.00 0.00 C ATOM 720 O CYS A 51 5.218 -4.588 -15.767 1.00 0.00 O ATOM 721 CB CYS A 51 5.486 -2.248 -13.480 1.00 0.00 C ATOM 722 SG CYS A 51 7.145 -2.253 -12.728 1.00 0.00 S ATOM 0 H CYS A 51 5.695 -4.231 -11.772 1.00 0.00 H new ATOM 0 HA CYS A 51 3.820 -3.526 -13.940 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.551 -1.807 -14.475 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.833 -1.606 -12.889 1.00 0.00 H new ATOM 0 HG CYS A 51 7.144 -1.498 -11.670 1.00 0.00 H new ATOM 727 N GLY A 52 6.719 -5.069 -14.163 1.00 0.00 N ATOM 728 CA GLY A 52 7.525 -5.895 -15.044 1.00 0.00 C ATOM 729 C GLY A 52 8.501 -5.080 -15.869 1.00 0.00 C ATOM 730 O GLY A 52 8.962 -5.527 -16.918 1.00 0.00 O ATOM 0 H GLY A 52 7.070 -4.992 -13.208 1.00 0.00 H new ATOM 0 HA2 GLY A 52 8.076 -6.624 -14.450 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.870 -6.456 -15.711 1.00 0.00 H new ATOM 734 N GLY A 53 8.817 -3.878 -15.395 1.00 0.00 N ATOM 735 CA GLY A 53 9.741 -3.018 -16.109 1.00 0.00 C ATOM 736 C GLY A 53 9.037 -1.897 -16.848 1.00 0.00 C ATOM 737 O GLY A 53 9.628 -1.242 -17.706 1.00 0.00 O ATOM 0 H GLY A 53 8.449 -3.485 -14.529 1.00 0.00 H new ATOM 0 HA2 GLY A 53 10.455 -2.592 -15.404 1.00 0.00 H new ATOM 0 HA3 GLY A 53 10.313 -3.615 -16.820 1.00 0.00 H new ATOM 741 N SER A 54 7.769 -1.677 -16.515 1.00 0.00 N ATOM 742 CA SER A 54 6.981 -0.631 -17.157 1.00 0.00 C ATOM 743 C SER A 54 6.588 0.447 -16.152 1.00 0.00 C ATOM 744 O SER A 54 6.081 1.505 -16.525 1.00 0.00 O ATOM 745 CB SER A 54 5.727 -1.228 -17.798 1.00 0.00 C ATOM 746 OG SER A 54 4.699 -1.406 -16.839 1.00 0.00 O ATOM 0 H SER A 54 7.266 -2.209 -15.805 1.00 0.00 H new ATOM 0 HA SER A 54 7.594 -0.174 -17.933 1.00 0.00 H new ATOM 0 HB2 SER A 54 5.375 -0.573 -18.595 1.00 0.00 H new ATOM 0 HB3 SER A 54 5.970 -2.186 -18.257 1.00 0.00 H new ATOM 0 HG SER A 54 3.908 -1.787 -17.274 1.00 0.00 H new ATOM 752 N GLY A 55 6.825 0.170 -14.873 1.00 0.00 N ATOM 753 CA GLY A 55 6.490 1.125 -13.833 1.00 0.00 C ATOM 754 C GLY A 55 5.043 1.572 -13.900 1.00 0.00 C ATOM 755 O GLY A 55 4.732 2.733 -13.638 1.00 0.00 O ATOM 0 H GLY A 55 7.243 -0.698 -14.539 1.00 0.00 H new ATOM 0 HA2 GLY A 55 6.684 0.678 -12.858 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.140 1.995 -13.920 1.00 0.00 H new ATOM 759 N MET A 56 4.156 0.648 -14.254 1.00 0.00 N ATOM 760 CA MET A 56 2.734 0.954 -14.356 1.00 0.00 C ATOM 761 C MET A 56 1.892 -0.171 -13.761 1.00 0.00 C ATOM 762 O MET A 56 2.110 -1.345 -14.060 1.00 0.00 O ATOM 763 CB MET A 56 2.342 1.182 -15.817 1.00 0.00 C ATOM 764 CG MET A 56 1.194 2.163 -15.993 1.00 0.00 C ATOM 765 SD MET A 56 -0.406 1.439 -15.586 1.00 0.00 S ATOM 766 CE MET A 56 -1.146 2.765 -14.636 1.00 0.00 C ATOM 0 H MET A 56 4.397 -0.318 -14.475 1.00 0.00 H new ATOM 0 HA MET A 56 2.543 1.866 -13.790 1.00 0.00 H new ATOM 0 HB2 MET A 56 3.210 1.549 -16.364 1.00 0.00 H new ATOM 0 HB3 MET A 56 2.065 0.227 -16.263 1.00 0.00 H new ATOM 0 HG2 MET A 56 1.366 3.034 -15.361 1.00 0.00 H new ATOM 0 HG3 MET A 56 1.177 2.516 -17.024 1.00 0.00 H new ATOM 0 HE1 MET A 56 -2.042 2.398 -14.135 1.00 0.00 H new ATOM 0 HE2 MET A 56 -0.434 3.120 -13.891 1.00 0.00 H new ATOM 0 HE3 MET A 56 -1.413 3.585 -15.303 1.00 0.00 H new ATOM 776 N GLU A 57 0.931 0.196 -12.919 1.00 0.00 N ATOM 777 CA GLU A 57 0.058 -0.783 -12.283 1.00 0.00 C ATOM 778 C GLU A 57 -1.379 -0.631 -12.773 1.00 0.00 C ATOM 779 O GLU A 57 -1.819 0.468 -13.113 1.00 0.00 O ATOM 780 CB GLU A 57 0.108 -0.632 -10.761 1.00 0.00 C ATOM 781 CG GLU A 57 -1.092 -1.233 -10.049 1.00 0.00 C ATOM 782 CD GLU A 57 -1.038 -2.747 -9.992 1.00 0.00 C ATOM 783 OE1 GLU A 57 -0.418 -3.352 -10.892 1.00 0.00 O ATOM 784 OE2 GLU A 57 -1.616 -3.327 -9.050 1.00 0.00 O ATOM 0 H GLU A 57 0.738 1.164 -12.662 1.00 0.00 H new ATOM 0 HA GLU A 57 0.413 -1.777 -12.554 1.00 0.00 H new ATOM 0 HB2 GLU A 57 1.016 -1.105 -10.387 1.00 0.00 H new ATOM 0 HB3 GLU A 57 0.175 0.427 -10.512 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -1.144 -0.837 -9.035 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -2.005 -0.925 -10.559 1.00 0.00 H new ATOM 791 N THR A 58 -2.108 -1.743 -12.807 1.00 0.00 N ATOM 792 CA THR A 58 -3.494 -1.734 -13.256 1.00 0.00 C ATOM 793 C THR A 58 -4.431 -2.227 -12.159 1.00 0.00 C ATOM 794 O THR A 58 -4.240 -3.312 -11.609 1.00 0.00 O ATOM 795 CB THR A 58 -3.683 -2.611 -14.509 1.00 0.00 C ATOM 796 OG1 THR A 58 -2.701 -2.275 -15.495 1.00 0.00 O ATOM 797 CG2 THR A 58 -5.077 -2.428 -15.092 1.00 0.00 C ATOM 0 H THR A 58 -1.761 -2.661 -12.529 1.00 0.00 H new ATOM 0 HA THR A 58 -3.740 -0.701 -13.503 1.00 0.00 H new ATOM 0 HB THR A 58 -3.562 -3.654 -14.217 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.827 -2.838 -16.287 1.00 0.00 H new ATOM 0 HG21 THR A 58 -5.187 -3.057 -15.976 1.00 0.00 H new ATOM 0 HG22 THR A 58 -5.822 -2.712 -14.349 1.00 0.00 H new ATOM 0 HG23 THR A 58 -5.221 -1.384 -15.370 1.00 0.00 H new ATOM 805 N ILE A 59 -5.442 -1.424 -11.846 1.00 0.00 N ATOM 806 CA ILE A 59 -6.409 -1.780 -10.816 1.00 0.00 C ATOM 807 C ILE A 59 -7.708 -2.286 -11.432 1.00 0.00 C ATOM 808 O ILE A 59 -8.576 -1.500 -11.809 1.00 0.00 O ATOM 809 CB ILE A 59 -6.721 -0.582 -9.899 1.00 0.00 C ATOM 810 CG1 ILE A 59 -5.426 0.109 -9.468 1.00 0.00 C ATOM 811 CG2 ILE A 59 -7.514 -1.039 -8.683 1.00 0.00 C ATOM 812 CD1 ILE A 59 -4.935 1.142 -10.458 1.00 0.00 C ATOM 0 H ILE A 59 -5.613 -0.522 -12.291 1.00 0.00 H new ATOM 0 HA ILE A 59 -5.958 -2.575 -10.222 1.00 0.00 H new ATOM 0 HB ILE A 59 -7.325 0.135 -10.455 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -5.584 0.589 -8.502 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.651 -0.644 -9.327 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -7.727 -0.182 -8.044 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -8.451 -1.491 -9.008 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -6.933 -1.772 -8.124 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -4.013 1.591 -10.088 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.745 0.664 -11.419 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -5.692 1.916 -10.582 1.00 0.00 H new ATOM 824 N ASN A 60 -7.836 -3.605 -11.531 1.00 0.00 N ATOM 825 CA ASN A 60 -9.030 -4.218 -12.101 1.00 0.00 C ATOM 826 C ASN A 60 -10.126 -4.355 -11.049 1.00 0.00 C ATOM 827 O ASN A 60 -10.139 -5.309 -10.270 1.00 0.00 O ATOM 828 CB ASN A 60 -8.695 -5.591 -12.687 1.00 0.00 C ATOM 829 CG ASN A 60 -7.752 -5.500 -13.871 1.00 0.00 C ATOM 830 OD1 ASN A 60 -8.161 -5.669 -15.019 1.00 0.00 O ATOM 831 ND2 ASN A 60 -6.481 -5.232 -13.595 1.00 0.00 N ATOM 0 H ASN A 60 -7.127 -4.270 -11.224 1.00 0.00 H new ATOM 0 HA ASN A 60 -9.395 -3.570 -12.898 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -8.244 -6.213 -11.914 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -9.616 -6.085 -12.997 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -5.800 -5.159 -14.350 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -6.186 -5.099 -12.628 1.00 0.00 H new ATOM 838 N THR A 61 -11.046 -3.395 -11.031 1.00 0.00 N ATOM 839 CA THR A 61 -12.146 -3.408 -10.075 1.00 0.00 C ATOM 840 C THR A 61 -13.493 -3.429 -10.787 1.00 0.00 C ATOM 841 O THR A 61 -13.817 -2.521 -11.551 1.00 0.00 O ATOM 842 CB THR A 61 -12.091 -2.185 -9.139 1.00 0.00 C ATOM 843 OG1 THR A 61 -13.342 -2.033 -8.459 1.00 0.00 O ATOM 844 CG2 THR A 61 -11.776 -0.919 -9.922 1.00 0.00 C ATOM 0 H THR A 61 -11.051 -2.599 -11.668 1.00 0.00 H new ATOM 0 HA THR A 61 -12.038 -4.316 -9.481 1.00 0.00 H new ATOM 0 HB THR A 61 -11.298 -2.348 -8.409 1.00 0.00 H new ATOM 0 HG1 THR A 61 -13.299 -1.255 -7.865 1.00 0.00 H new ATOM 0 HG21 THR A 61 -11.742 -0.069 -9.241 1.00 0.00 H new ATOM 0 HG22 THR A 61 -10.810 -1.027 -10.415 1.00 0.00 H new ATOM 0 HG23 THR A 61 -12.550 -0.753 -10.672 1.00 0.00 H new ATOM 852 N GLY A 62 -14.277 -4.471 -10.530 1.00 0.00 N ATOM 853 CA GLY A 62 -15.582 -4.590 -11.155 1.00 0.00 C ATOM 854 C GLY A 62 -15.502 -4.589 -12.668 1.00 0.00 C ATOM 855 O GLY A 62 -14.489 -4.964 -13.259 1.00 0.00 O ATOM 0 H GLY A 62 -14.032 -5.235 -9.900 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -16.059 -5.511 -10.820 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -16.215 -3.765 -10.827 1.00 0.00 H new ATOM 859 N PRO A 63 -16.593 -4.160 -13.322 1.00 0.00 N ATOM 860 CA PRO A 63 -16.667 -4.102 -14.785 1.00 0.00 C ATOM 861 C PRO A 63 -15.771 -3.016 -15.368 1.00 0.00 C ATOM 862 O PRO A 63 -15.754 -2.795 -16.579 1.00 0.00 O ATOM 863 CB PRO A 63 -18.140 -3.781 -15.052 1.00 0.00 C ATOM 864 CG PRO A 63 -18.606 -3.086 -13.820 1.00 0.00 C ATOM 865 CD PRO A 63 -17.837 -3.699 -12.682 1.00 0.00 C ATOM 0 HA PRO A 63 -16.327 -5.029 -15.248 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -18.254 -3.147 -15.931 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -18.716 -4.688 -15.237 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -18.421 -2.014 -13.883 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -19.679 -3.216 -13.681 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -17.638 -2.973 -11.894 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -18.384 -4.524 -12.225 1.00 0.00 H new ATOM 873 N PHE A 64 -15.025 -2.341 -14.500 1.00 0.00 N ATOM 874 CA PHE A 64 -14.126 -1.276 -14.930 1.00 0.00 C ATOM 875 C PHE A 64 -12.719 -1.498 -14.381 1.00 0.00 C ATOM 876 O PHE A 64 -12.497 -2.379 -13.550 1.00 0.00 O ATOM 877 CB PHE A 64 -14.656 0.084 -14.471 1.00 0.00 C ATOM 878 CG PHE A 64 -15.343 0.041 -13.137 1.00 0.00 C ATOM 879 CD1 PHE A 64 -14.610 0.115 -11.963 1.00 0.00 C ATOM 880 CD2 PHE A 64 -16.721 -0.072 -13.055 1.00 0.00 C ATOM 881 CE1 PHE A 64 -15.240 0.075 -10.733 1.00 0.00 C ATOM 882 CE2 PHE A 64 -17.357 -0.112 -11.829 1.00 0.00 C ATOM 883 CZ PHE A 64 -16.615 -0.038 -10.666 1.00 0.00 C ATOM 0 H PHE A 64 -15.025 -2.512 -13.495 1.00 0.00 H new ATOM 0 HA PHE A 64 -14.079 -1.291 -16.019 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -13.827 0.790 -14.421 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -15.353 0.464 -15.218 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -13.535 0.205 -12.010 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -17.306 -0.130 -13.961 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -14.658 0.132 -9.825 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -18.432 -0.201 -11.780 1.00 0.00 H new ATOM 0 HZ PHE A 64 -17.109 -0.068 -9.706 1.00 0.00 H new ATOM 893 N VAL A 65 -11.773 -0.693 -14.852 1.00 0.00 N ATOM 894 CA VAL A 65 -10.388 -0.800 -14.410 1.00 0.00 C ATOM 895 C VAL A 65 -9.719 0.569 -14.362 1.00 0.00 C ATOM 896 O VAL A 65 -9.942 1.411 -15.232 1.00 0.00 O ATOM 897 CB VAL A 65 -9.573 -1.725 -15.333 1.00 0.00 C ATOM 898 CG1 VAL A 65 -9.738 -1.309 -16.787 1.00 0.00 C ATOM 899 CG2 VAL A 65 -8.106 -1.721 -14.931 1.00 0.00 C ATOM 0 H VAL A 65 -11.940 0.041 -15.540 1.00 0.00 H new ATOM 0 HA VAL A 65 -10.409 -1.227 -13.407 1.00 0.00 H new ATOM 0 HB VAL A 65 -9.952 -2.741 -15.226 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -9.155 -1.974 -17.424 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -10.790 -1.370 -17.066 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -9.387 -0.285 -16.914 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -7.545 -2.380 -15.594 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -7.711 -0.708 -15.007 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -8.009 -2.072 -13.904 1.00 0.00 H new ATOM 909 N MET A 66 -8.897 0.785 -13.340 1.00 0.00 N ATOM 910 CA MET A 66 -8.194 2.053 -13.181 1.00 0.00 C ATOM 911 C MET A 66 -6.732 1.919 -13.595 1.00 0.00 C ATOM 912 O MET A 66 -6.262 0.823 -13.902 1.00 0.00 O ATOM 913 CB MET A 66 -8.283 2.531 -11.730 1.00 0.00 C ATOM 914 CG MET A 66 -9.669 2.380 -11.125 1.00 0.00 C ATOM 915 SD MET A 66 -10.911 3.371 -11.977 1.00 0.00 S ATOM 916 CE MET A 66 -12.140 2.124 -12.352 1.00 0.00 C ATOM 0 H MET A 66 -8.702 0.099 -12.611 1.00 0.00 H new ATOM 0 HA MET A 66 -8.671 2.789 -13.829 1.00 0.00 H new ATOM 0 HB2 MET A 66 -7.569 1.970 -11.127 1.00 0.00 H new ATOM 0 HB3 MET A 66 -7.987 3.579 -11.682 1.00 0.00 H new ATOM 0 HG2 MET A 66 -9.963 1.331 -11.157 1.00 0.00 H new ATOM 0 HG3 MET A 66 -9.636 2.670 -10.075 1.00 0.00 H new ATOM 0 HE1 MET A 66 -13.133 2.514 -12.131 1.00 0.00 H new ATOM 0 HE2 MET A 66 -12.080 1.860 -13.408 1.00 0.00 H new ATOM 0 HE3 MET A 66 -11.955 1.237 -11.745 1.00 0.00 H new ATOM 926 N ARG A 67 -6.018 3.040 -13.601 1.00 0.00 N ATOM 927 CA ARG A 67 -4.610 3.047 -13.979 1.00 0.00 C ATOM 928 C ARG A 67 -3.779 3.831 -12.967 1.00 0.00 C ATOM 929 O ARG A 67 -3.959 5.038 -12.804 1.00 0.00 O ATOM 930 CB ARG A 67 -4.438 3.652 -15.374 1.00 0.00 C ATOM 931 CG ARG A 67 -4.799 2.697 -16.500 1.00 0.00 C ATOM 932 CD ARG A 67 -3.645 1.763 -16.830 1.00 0.00 C ATOM 933 NE ARG A 67 -2.663 2.394 -17.708 1.00 0.00 N ATOM 934 CZ ARG A 67 -2.775 2.427 -19.032 1.00 0.00 C ATOM 935 NH1 ARG A 67 -3.820 1.868 -19.626 1.00 0.00 N ATOM 936 NH2 ARG A 67 -1.841 3.021 -19.763 1.00 0.00 N ATOM 0 H ARG A 67 -6.391 3.955 -13.348 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.258 2.016 -13.991 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -5.059 4.545 -15.453 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -3.403 3.971 -15.497 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.673 2.111 -16.215 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.073 3.267 -17.388 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -3.157 1.450 -15.907 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -4.032 0.863 -17.307 1.00 0.00 H new ATOM 0 HE ARG A 67 -1.847 2.833 -17.282 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.540 1.411 -19.067 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -3.904 1.895 -20.642 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -1.036 3.453 -19.309 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -1.928 3.046 -20.779 1.00 0.00 H new ATOM 950 N SER A 68 -2.870 3.136 -12.291 1.00 0.00 N ATOM 951 CA SER A 68 -2.015 3.766 -11.292 1.00 0.00 C ATOM 952 C SER A 68 -0.588 3.236 -11.387 1.00 0.00 C ATOM 953 O SER A 68 -0.361 2.099 -11.802 1.00 0.00 O ATOM 954 CB SER A 68 -2.570 3.521 -9.887 1.00 0.00 C ATOM 955 OG SER A 68 -2.594 2.137 -9.583 1.00 0.00 O ATOM 0 H SER A 68 -2.707 2.137 -12.417 1.00 0.00 H new ATOM 0 HA SER A 68 -2.000 4.838 -11.487 1.00 0.00 H new ATOM 0 HB2 SER A 68 -1.958 4.047 -9.154 1.00 0.00 H new ATOM 0 HB3 SER A 68 -3.578 3.930 -9.814 1.00 0.00 H new ATOM 0 HG SER A 68 -3.222 1.974 -8.848 1.00 0.00 H new ATOM 961 N THR A 69 0.374 4.069 -10.999 1.00 0.00 N ATOM 962 CA THR A 69 1.779 3.686 -11.041 1.00 0.00 C ATOM 963 C THR A 69 2.051 2.492 -10.133 1.00 0.00 C ATOM 964 O THR A 69 1.351 2.279 -9.143 1.00 0.00 O ATOM 965 CB THR A 69 2.692 4.854 -10.621 1.00 0.00 C ATOM 966 OG1 THR A 69 2.268 6.062 -11.263 1.00 0.00 O ATOM 967 CG2 THR A 69 4.141 4.564 -10.981 1.00 0.00 C ATOM 0 H THR A 69 0.205 5.013 -10.652 1.00 0.00 H new ATOM 0 HA THR A 69 2.001 3.413 -12.072 1.00 0.00 H new ATOM 0 HB THR A 69 2.620 4.973 -9.540 1.00 0.00 H new ATOM 0 HG1 THR A 69 2.852 6.800 -10.990 1.00 0.00 H new ATOM 0 HG21 THR A 69 4.767 5.402 -10.675 1.00 0.00 H new ATOM 0 HG22 THR A 69 4.469 3.660 -10.468 1.00 0.00 H new ATOM 0 HG23 THR A 69 4.227 4.421 -12.058 1.00 0.00 H new ATOM 975 N CYS A 70 3.074 1.715 -10.475 1.00 0.00 N ATOM 976 CA CYS A 70 3.439 0.542 -9.691 1.00 0.00 C ATOM 977 C CYS A 70 3.498 0.879 -8.204 1.00 0.00 C ATOM 978 O CYS A 70 3.651 2.040 -7.825 1.00 0.00 O ATOM 979 CB CYS A 70 4.790 -0.006 -10.155 1.00 0.00 C ATOM 980 SG CYS A 70 5.280 -1.562 -9.343 1.00 0.00 S ATOM 0 H CYS A 70 3.665 1.877 -11.291 1.00 0.00 H new ATOM 0 HA CYS A 70 2.674 -0.219 -9.843 1.00 0.00 H new ATOM 0 HB2 CYS A 70 4.754 -0.167 -11.233 1.00 0.00 H new ATOM 0 HB3 CYS A 70 5.558 0.745 -9.970 1.00 0.00 H new ATOM 0 HG CYS A 70 6.543 -1.783 -9.556 1.00 0.00 H new ATOM 985 N ARG A 71 3.377 -0.146 -7.366 1.00 0.00 N ATOM 986 CA ARG A 71 3.415 0.041 -5.920 1.00 0.00 C ATOM 987 C ARG A 71 4.636 -0.646 -5.316 1.00 0.00 C ATOM 988 O ARG A 71 5.252 -0.131 -4.383 1.00 0.00 O ATOM 989 CB ARG A 71 2.138 -0.507 -5.280 1.00 0.00 C ATOM 990 CG ARG A 71 0.868 -0.092 -6.003 1.00 0.00 C ATOM 991 CD ARG A 71 0.288 1.188 -5.421 1.00 0.00 C ATOM 992 NE ARG A 71 -1.079 1.426 -5.876 1.00 0.00 N ATOM 993 CZ ARG A 71 -1.947 2.194 -5.227 1.00 0.00 C ATOM 994 NH1 ARG A 71 -1.590 2.796 -4.101 1.00 0.00 N ATOM 995 NH2 ARG A 71 -3.173 2.362 -5.705 1.00 0.00 N ATOM 0 H ARG A 71 3.252 -1.114 -7.663 1.00 0.00 H new ATOM 0 HA ARG A 71 3.484 1.110 -5.718 1.00 0.00 H new ATOM 0 HB2 ARG A 71 2.193 -1.595 -5.255 1.00 0.00 H new ATOM 0 HB3 ARG A 71 2.085 -0.167 -4.246 1.00 0.00 H new ATOM 0 HG2 ARG A 71 1.082 0.053 -7.062 1.00 0.00 H new ATOM 0 HG3 ARG A 71 0.130 -0.892 -5.933 1.00 0.00 H new ATOM 0 HD2 ARG A 71 0.303 1.131 -4.333 1.00 0.00 H new ATOM 0 HD3 ARG A 71 0.916 2.032 -5.704 1.00 0.00 H new ATOM 0 HE ARG A 71 -1.384 0.978 -6.740 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -0.648 2.670 -3.732 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -2.258 3.385 -3.604 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -3.450 1.901 -6.572 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -3.839 2.952 -5.206 1.00 0.00 H new ATOM 1009 N ARG A 72 4.979 -1.812 -5.853 1.00 0.00 N ATOM 1010 CA ARG A 72 6.124 -2.571 -5.366 1.00 0.00 C ATOM 1011 C ARG A 72 7.417 -1.781 -5.547 1.00 0.00 C ATOM 1012 O ARG A 72 8.122 -1.493 -4.580 1.00 0.00 O ATOM 1013 CB ARG A 72 6.225 -3.910 -6.098 1.00 0.00 C ATOM 1014 CG ARG A 72 5.185 -4.927 -5.656 1.00 0.00 C ATOM 1015 CD ARG A 72 5.270 -5.196 -4.162 1.00 0.00 C ATOM 1016 NE ARG A 72 4.732 -6.508 -3.811 1.00 0.00 N ATOM 1017 CZ ARG A 72 4.289 -6.820 -2.598 1.00 0.00 C ATOM 1018 NH1 ARG A 72 4.318 -5.919 -1.626 1.00 0.00 N ATOM 1019 NH2 ARG A 72 3.814 -8.035 -2.356 1.00 0.00 N ATOM 0 H ARG A 72 4.480 -2.252 -6.626 1.00 0.00 H new ATOM 0 HA ARG A 72 5.978 -2.757 -4.302 1.00 0.00 H new ATOM 0 HB2 ARG A 72 6.120 -3.738 -7.169 1.00 0.00 H new ATOM 0 HB3 ARG A 72 7.219 -4.327 -5.939 1.00 0.00 H new ATOM 0 HG2 ARG A 72 4.189 -4.562 -5.905 1.00 0.00 H new ATOM 0 HG3 ARG A 72 5.329 -5.858 -6.203 1.00 0.00 H new ATOM 0 HD2 ARG A 72 6.310 -5.133 -3.841 1.00 0.00 H new ATOM 0 HD3 ARG A 72 4.722 -4.423 -3.623 1.00 0.00 H new ATOM 0 HE ARG A 72 4.694 -7.224 -4.537 1.00 0.00 H new ATOM 0 HH11 ARG A 72 4.681 -4.983 -1.808 1.00 0.00 H new ATOM 0 HH12 ARG A 72 3.977 -6.161 -0.696 1.00 0.00 H new ATOM 0 HH21 ARG A 72 3.789 -8.731 -3.102 1.00 0.00 H new ATOM 0 HH22 ARG A 72 3.474 -8.273 -1.424 1.00 0.00 H new ATOM 1033 N CYS A 73 7.722 -1.434 -6.793 1.00 0.00 N ATOM 1034 CA CYS A 73 8.929 -0.678 -7.103 1.00 0.00 C ATOM 1035 C CYS A 73 8.673 0.823 -7.002 1.00 0.00 C ATOM 1036 O CYS A 73 9.457 1.558 -6.404 1.00 0.00 O ATOM 1037 CB CYS A 73 9.429 -1.027 -8.507 1.00 0.00 C ATOM 1038 SG CYS A 73 8.277 -0.568 -9.841 1.00 0.00 S ATOM 0 H CYS A 73 7.149 -1.665 -7.605 1.00 0.00 H new ATOM 0 HA CYS A 73 9.693 -0.949 -6.374 1.00 0.00 H new ATOM 0 HB2 CYS A 73 10.382 -0.527 -8.676 1.00 0.00 H new ATOM 0 HB3 CYS A 73 9.618 -2.099 -8.558 1.00 0.00 H new ATOM 0 HG CYS A 73 7.103 -0.329 -9.337 1.00 0.00 H new ATOM 1043 N GLY A 74 7.568 1.270 -7.591 1.00 0.00 N ATOM 1044 CA GLY A 74 7.227 2.680 -7.555 1.00 0.00 C ATOM 1045 C GLY A 74 7.549 3.387 -8.857 1.00 0.00 C ATOM 1046 O GLY A 74 7.871 4.575 -8.863 1.00 0.00 O ATOM 0 H GLY A 74 6.903 0.681 -8.092 1.00 0.00 H new ATOM 0 HA2 GLY A 74 6.164 2.788 -7.339 1.00 0.00 H new ATOM 0 HA3 GLY A 74 7.768 3.161 -6.740 1.00 0.00 H new ATOM 1050 N GLY A 75 7.463 2.655 -9.964 1.00 0.00 N ATOM 1051 CA GLY A 75 7.753 3.236 -11.262 1.00 0.00 C ATOM 1052 C GLY A 75 9.235 3.230 -11.582 1.00 0.00 C ATOM 1053 O GLY A 75 9.772 4.216 -12.087 1.00 0.00 O ATOM 0 H GLY A 75 7.198 1.670 -9.985 1.00 0.00 H new ATOM 0 HA2 GLY A 75 7.216 2.683 -12.032 1.00 0.00 H new ATOM 0 HA3 GLY A 75 7.383 4.261 -11.289 1.00 0.00 H new ATOM 1057 N ARG A 76 9.897 2.116 -11.287 1.00 0.00 N ATOM 1058 CA ARG A 76 11.326 1.987 -11.545 1.00 0.00 C ATOM 1059 C ARG A 76 11.611 0.784 -12.439 1.00 0.00 C ATOM 1060 O ARG A 76 12.550 0.797 -13.235 1.00 0.00 O ATOM 1061 CB ARG A 76 12.093 1.850 -10.228 1.00 0.00 C ATOM 1062 CG ARG A 76 13.539 1.418 -10.407 1.00 0.00 C ATOM 1063 CD ARG A 76 14.466 2.616 -10.544 1.00 0.00 C ATOM 1064 NE ARG A 76 14.341 3.259 -11.849 1.00 0.00 N ATOM 1065 CZ ARG A 76 13.560 4.309 -12.080 1.00 0.00 C ATOM 1066 NH1 ARG A 76 12.840 4.832 -11.098 1.00 0.00 N ATOM 1067 NH2 ARG A 76 13.500 4.838 -13.295 1.00 0.00 N ATOM 0 H ARG A 76 9.467 1.291 -10.870 1.00 0.00 H new ATOM 0 HA ARG A 76 11.659 2.888 -12.060 1.00 0.00 H new ATOM 0 HB2 ARG A 76 12.070 2.805 -9.703 1.00 0.00 H new ATOM 0 HB3 ARG A 76 11.582 1.126 -9.594 1.00 0.00 H new ATOM 0 HG2 ARG A 76 13.847 0.814 -9.554 1.00 0.00 H new ATOM 0 HG3 ARG A 76 13.625 0.787 -11.292 1.00 0.00 H new ATOM 0 HD2 ARG A 76 14.241 3.340 -9.760 1.00 0.00 H new ATOM 0 HD3 ARG A 76 15.497 2.295 -10.395 1.00 0.00 H new ATOM 0 HE ARG A 76 14.883 2.881 -12.626 1.00 0.00 H new ATOM 0 HH11 ARG A 76 12.885 4.429 -10.162 1.00 0.00 H new ATOM 0 HH12 ARG A 76 12.241 5.638 -11.278 1.00 0.00 H new ATOM 0 HH21 ARG A 76 14.054 4.439 -14.053 1.00 0.00 H new ATOM 0 HH22 ARG A 76 12.900 5.644 -13.471 1.00 0.00 H new ATOM 1081 N GLY A 77 10.794 -0.256 -12.302 1.00 0.00 N ATOM 1082 CA GLY A 77 10.975 -1.453 -13.103 1.00 0.00 C ATOM 1083 C GLY A 77 11.535 -2.609 -12.299 1.00 0.00 C ATOM 1084 O GLY A 77 11.562 -3.746 -12.771 1.00 0.00 O ATOM 0 H GLY A 77 10.010 -0.291 -11.651 1.00 0.00 H new ATOM 0 HA2 GLY A 77 10.018 -1.745 -13.536 1.00 0.00 H new ATOM 0 HA3 GLY A 77 11.646 -1.233 -13.933 1.00 0.00 H new ATOM 1088 N SER A 78 11.985 -2.319 -11.082 1.00 0.00 N ATOM 1089 CA SER A 78 12.552 -3.343 -10.213 1.00 0.00 C ATOM 1090 C SER A 78 12.486 -2.913 -8.751 1.00 0.00 C ATOM 1091 O SER A 78 12.195 -1.756 -8.446 1.00 0.00 O ATOM 1092 CB SER A 78 14.003 -3.630 -10.607 1.00 0.00 C ATOM 1093 OG SER A 78 14.077 -4.193 -11.905 1.00 0.00 O ATOM 0 H SER A 78 11.968 -1.383 -10.676 1.00 0.00 H new ATOM 0 HA SER A 78 11.963 -4.253 -10.333 1.00 0.00 H new ATOM 0 HB2 SER A 78 14.581 -2.707 -10.574 1.00 0.00 H new ATOM 0 HB3 SER A 78 14.451 -4.313 -9.885 1.00 0.00 H new ATOM 0 HG SER A 78 13.174 -4.410 -12.220 1.00 0.00 H new ATOM 1099 N ILE A 79 12.757 -3.852 -7.851 1.00 0.00 N ATOM 1100 CA ILE A 79 12.730 -3.570 -6.421 1.00 0.00 C ATOM 1101 C ILE A 79 14.122 -3.229 -5.901 1.00 0.00 C ATOM 1102 O ILE A 79 14.953 -4.114 -5.696 1.00 0.00 O ATOM 1103 CB ILE A 79 12.174 -4.765 -5.623 1.00 0.00 C ATOM 1104 CG1 ILE A 79 10.746 -5.084 -6.069 1.00 0.00 C ATOM 1105 CG2 ILE A 79 12.216 -4.470 -4.131 1.00 0.00 C ATOM 1106 CD1 ILE A 79 10.674 -6.108 -7.180 1.00 0.00 C ATOM 0 H ILE A 79 12.998 -4.815 -8.087 1.00 0.00 H new ATOM 0 HA ILE A 79 12.073 -2.712 -6.281 1.00 0.00 H new ATOM 0 HB ILE A 79 12.798 -5.637 -5.819 1.00 0.00 H new ATOM 0 HG12 ILE A 79 10.180 -5.449 -5.212 1.00 0.00 H new ATOM 0 HG13 ILE A 79 10.264 -4.165 -6.402 1.00 0.00 H new ATOM 0 HG21 ILE A 79 11.820 -5.323 -3.580 1.00 0.00 H new ATOM 0 HG22 ILE A 79 13.246 -4.287 -3.825 1.00 0.00 H new ATOM 0 HG23 ILE A 79 11.612 -3.588 -3.917 1.00 0.00 H new ATOM 0 HD11 ILE A 79 9.632 -6.285 -7.445 1.00 0.00 H new ATOM 0 HD12 ILE A 79 11.212 -5.737 -8.052 1.00 0.00 H new ATOM 0 HD13 ILE A 79 11.126 -7.041 -6.845 1.00 0.00 H new ATOM 1118 N ILE A 80 14.369 -1.941 -5.689 1.00 0.00 N ATOM 1119 CA ILE A 80 15.659 -1.483 -5.190 1.00 0.00 C ATOM 1120 C ILE A 80 15.782 -1.716 -3.688 1.00 0.00 C ATOM 1121 O ILE A 80 15.355 -0.887 -2.884 1.00 0.00 O ATOM 1122 CB ILE A 80 15.879 0.012 -5.485 1.00 0.00 C ATOM 1123 CG1 ILE A 80 16.064 0.236 -6.988 1.00 0.00 C ATOM 1124 CG2 ILE A 80 17.083 0.533 -4.715 1.00 0.00 C ATOM 1125 CD1 ILE A 80 16.028 1.694 -7.390 1.00 0.00 C ATOM 0 H ILE A 80 13.692 -1.196 -5.855 1.00 0.00 H new ATOM 0 HA ILE A 80 16.421 -2.063 -5.709 1.00 0.00 H new ATOM 0 HB ILE A 80 14.997 0.564 -5.160 1.00 0.00 H new ATOM 0 HG12 ILE A 80 17.017 -0.194 -7.297 1.00 0.00 H new ATOM 0 HG13 ILE A 80 15.282 -0.300 -7.526 1.00 0.00 H new ATOM 0 HG21 ILE A 80 17.225 1.591 -4.934 1.00 0.00 H new ATOM 0 HG22 ILE A 80 16.915 0.403 -3.646 1.00 0.00 H new ATOM 0 HG23 ILE A 80 17.973 -0.022 -5.012 1.00 0.00 H new ATOM 0 HD11 ILE A 80 16.165 1.778 -8.468 1.00 0.00 H new ATOM 0 HD12 ILE A 80 15.066 2.124 -7.112 1.00 0.00 H new ATOM 0 HD13 ILE A 80 16.827 2.232 -6.880 1.00 0.00 H new ATOM 1137 N ILE A 81 16.370 -2.849 -3.317 1.00 0.00 N ATOM 1138 CA ILE A 81 16.551 -3.190 -1.911 1.00 0.00 C ATOM 1139 C ILE A 81 17.088 -2.000 -1.122 1.00 0.00 C ATOM 1140 O ILE A 81 16.741 -1.808 0.043 1.00 0.00 O ATOM 1141 CB ILE A 81 17.513 -4.381 -1.740 1.00 0.00 C ATOM 1142 CG1 ILE A 81 16.971 -5.610 -2.472 1.00 0.00 C ATOM 1143 CG2 ILE A 81 17.721 -4.685 -0.265 1.00 0.00 C ATOM 1144 CD1 ILE A 81 17.406 -5.693 -3.919 1.00 0.00 C ATOM 0 H ILE A 81 16.729 -3.546 -3.970 1.00 0.00 H new ATOM 0 HA ILE A 81 15.570 -3.467 -1.524 1.00 0.00 H new ATOM 0 HB ILE A 81 18.477 -4.117 -2.176 1.00 0.00 H new ATOM 0 HG12 ILE A 81 17.301 -6.508 -1.950 1.00 0.00 H new ATOM 0 HG13 ILE A 81 15.882 -5.598 -2.429 1.00 0.00 H new ATOM 0 HG21 ILE A 81 18.403 -5.529 -0.160 1.00 0.00 H new ATOM 0 HG22 ILE A 81 18.145 -3.812 0.230 1.00 0.00 H new ATOM 0 HG23 ILE A 81 16.764 -4.933 0.194 1.00 0.00 H new ATOM 0 HD11 ILE A 81 16.985 -6.589 -4.375 1.00 0.00 H new ATOM 0 HD12 ILE A 81 17.053 -4.812 -4.456 1.00 0.00 H new ATOM 0 HD13 ILE A 81 18.494 -5.737 -3.970 1.00 0.00 H new ATOM 1156 N SER A 82 17.935 -1.204 -1.766 1.00 0.00 N ATOM 1157 CA SER A 82 18.522 -0.033 -1.124 1.00 0.00 C ATOM 1158 C SER A 82 18.437 1.187 -2.036 1.00 0.00 C ATOM 1159 O SER A 82 19.264 1.388 -2.926 1.00 0.00 O ATOM 1160 CB SER A 82 19.981 -0.306 -0.754 1.00 0.00 C ATOM 1161 OG SER A 82 20.083 -0.855 0.549 1.00 0.00 O ATOM 0 H SER A 82 18.230 -1.348 -2.732 1.00 0.00 H new ATOM 0 HA SER A 82 17.956 0.174 -0.216 1.00 0.00 H new ATOM 0 HB2 SER A 82 20.420 -0.993 -1.477 1.00 0.00 H new ATOM 0 HB3 SER A 82 20.552 0.621 -0.807 1.00 0.00 H new ATOM 0 HG SER A 82 21.025 -1.022 0.761 1.00 0.00 H new ATOM 1167 N PRO A 83 17.412 2.022 -1.811 1.00 0.00 N ATOM 1168 CA PRO A 83 17.193 3.237 -2.601 1.00 0.00 C ATOM 1169 C PRO A 83 18.249 4.303 -2.330 1.00 0.00 C ATOM 1170 O PRO A 83 18.630 4.536 -1.182 1.00 0.00 O ATOM 1171 CB PRO A 83 15.816 3.719 -2.137 1.00 0.00 C ATOM 1172 CG PRO A 83 15.663 3.162 -0.764 1.00 0.00 C ATOM 1173 CD PRO A 83 16.388 1.845 -0.767 1.00 0.00 C ATOM 0 HA PRO A 83 17.253 3.043 -3.672 1.00 0.00 H new ATOM 0 HB2 PRO A 83 15.759 4.807 -2.131 1.00 0.00 H new ATOM 0 HB3 PRO A 83 15.028 3.362 -2.799 1.00 0.00 H new ATOM 0 HG2 PRO A 83 16.085 3.838 -0.020 1.00 0.00 H new ATOM 0 HG3 PRO A 83 14.611 3.027 -0.513 1.00 0.00 H new ATOM 0 HD2 PRO A 83 16.836 1.631 0.203 1.00 0.00 H new ATOM 0 HD3 PRO A 83 15.717 1.017 -0.998 1.00 0.00 H new ATOM 1181 N CYS A 84 18.718 4.948 -3.393 1.00 0.00 N ATOM 1182 CA CYS A 84 19.731 5.990 -3.270 1.00 0.00 C ATOM 1183 C CYS A 84 19.499 6.829 -2.016 1.00 0.00 C ATOM 1184 O CYS A 84 18.375 6.934 -1.525 1.00 0.00 O ATOM 1185 CB CYS A 84 19.720 6.889 -4.507 1.00 0.00 C ATOM 1186 SG CYS A 84 21.186 7.960 -4.662 1.00 0.00 S ATOM 0 H CYS A 84 18.413 4.767 -4.349 1.00 0.00 H new ATOM 0 HA CYS A 84 20.705 5.507 -3.188 1.00 0.00 H new ATOM 0 HB2 CYS A 84 19.645 6.264 -5.397 1.00 0.00 H new ATOM 0 HB3 CYS A 84 18.828 7.514 -4.480 1.00 0.00 H new ATOM 0 HG CYS A 84 21.180 8.538 -5.827 1.00 0.00 H new ATOM 1191 N VAL A 85 20.571 7.424 -1.503 1.00 0.00 N ATOM 1192 CA VAL A 85 20.485 8.255 -0.307 1.00 0.00 C ATOM 1193 C VAL A 85 20.672 9.729 -0.648 1.00 0.00 C ATOM 1194 O VAL A 85 20.765 10.576 0.241 1.00 0.00 O ATOM 1195 CB VAL A 85 21.538 7.843 0.739 1.00 0.00 C ATOM 1196 CG1 VAL A 85 21.349 6.390 1.144 1.00 0.00 C ATOM 1197 CG2 VAL A 85 22.942 8.077 0.201 1.00 0.00 C ATOM 0 H VAL A 85 21.509 7.346 -1.896 1.00 0.00 H new ATOM 0 HA VAL A 85 19.490 8.106 0.112 1.00 0.00 H new ATOM 0 HB VAL A 85 21.405 8.462 1.626 1.00 0.00 H new ATOM 0 HG11 VAL A 85 22.102 6.117 1.883 1.00 0.00 H new ATOM 0 HG12 VAL A 85 20.355 6.258 1.572 1.00 0.00 H new ATOM 0 HG13 VAL A 85 21.454 5.751 0.267 1.00 0.00 H new ATOM 0 HG21 VAL A 85 23.674 7.781 0.953 1.00 0.00 H new ATOM 0 HG22 VAL A 85 23.089 7.485 -0.702 1.00 0.00 H new ATOM 0 HG23 VAL A 85 23.070 9.134 -0.034 1.00 0.00 H new ATOM 1207 N VAL A 86 20.726 10.029 -1.942 1.00 0.00 N ATOM 1208 CA VAL A 86 20.900 11.402 -2.401 1.00 0.00 C ATOM 1209 C VAL A 86 19.626 11.930 -3.051 1.00 0.00 C ATOM 1210 O VAL A 86 19.194 13.050 -2.777 1.00 0.00 O ATOM 1211 CB VAL A 86 22.061 11.515 -3.407 1.00 0.00 C ATOM 1212 CG1 VAL A 86 21.751 12.562 -4.466 1.00 0.00 C ATOM 1213 CG2 VAL A 86 23.360 11.841 -2.687 1.00 0.00 C ATOM 0 H VAL A 86 20.652 9.340 -2.690 1.00 0.00 H new ATOM 0 HA VAL A 86 21.132 12.002 -1.521 1.00 0.00 H new ATOM 0 HB VAL A 86 22.181 10.553 -3.906 1.00 0.00 H new ATOM 0 HG11 VAL A 86 22.583 12.627 -5.167 1.00 0.00 H new ATOM 0 HG12 VAL A 86 20.845 12.280 -5.003 1.00 0.00 H new ATOM 0 HG13 VAL A 86 21.603 13.530 -3.988 1.00 0.00 H new ATOM 0 HG21 VAL A 86 24.169 11.917 -3.413 1.00 0.00 H new ATOM 0 HG22 VAL A 86 23.256 12.789 -2.159 1.00 0.00 H new ATOM 0 HG23 VAL A 86 23.588 11.051 -1.972 1.00 0.00 H new ATOM 1223 N CYS A 87 19.027 11.115 -3.913 1.00 0.00 N ATOM 1224 CA CYS A 87 17.801 11.499 -4.603 1.00 0.00 C ATOM 1225 C CYS A 87 16.622 10.655 -4.127 1.00 0.00 C ATOM 1226 O CYS A 87 15.465 10.977 -4.398 1.00 0.00 O ATOM 1227 CB CYS A 87 17.974 11.347 -6.116 1.00 0.00 C ATOM 1228 SG CYS A 87 18.322 9.642 -6.657 1.00 0.00 S ATOM 0 H CYS A 87 19.371 10.184 -4.150 1.00 0.00 H new ATOM 0 HA CYS A 87 17.594 12.544 -4.371 1.00 0.00 H new ATOM 0 HB2 CYS A 87 17.068 11.696 -6.611 1.00 0.00 H new ATOM 0 HB3 CYS A 87 18.787 11.994 -6.445 1.00 0.00 H new ATOM 0 HG CYS A 87 19.384 9.633 -7.407 1.00 0.00 H new ATOM 1233 N ARG A 88 16.925 9.573 -3.417 1.00 0.00 N ATOM 1234 CA ARG A 88 15.891 8.682 -2.904 1.00 0.00 C ATOM 1235 C ARG A 88 15.119 8.030 -4.047 1.00 0.00 C ATOM 1236 O ARG A 88 13.889 8.043 -4.066 1.00 0.00 O ATOM 1237 CB ARG A 88 14.928 9.452 -1.998 1.00 0.00 C ATOM 1238 CG ARG A 88 15.383 9.527 -0.549 1.00 0.00 C ATOM 1239 CD ARG A 88 16.605 10.418 -0.395 1.00 0.00 C ATOM 1240 NE ARG A 88 16.242 11.827 -0.270 1.00 0.00 N ATOM 1241 CZ ARG A 88 17.013 12.735 0.318 1.00 0.00 C ATOM 1242 NH1 ARG A 88 18.183 12.384 0.832 1.00 0.00 N ATOM 1243 NH2 ARG A 88 16.614 13.999 0.392 1.00 0.00 N ATOM 0 H ARG A 88 17.878 9.292 -3.184 1.00 0.00 H new ATOM 0 HA ARG A 88 16.377 7.898 -2.323 1.00 0.00 H new ATOM 0 HB2 ARG A 88 14.809 10.464 -2.385 1.00 0.00 H new ATOM 0 HB3 ARG A 88 13.947 8.978 -2.038 1.00 0.00 H new ATOM 0 HG2 ARG A 88 14.571 9.911 0.069 1.00 0.00 H new ATOM 0 HG3 ARG A 88 15.614 8.525 -0.186 1.00 0.00 H new ATOM 0 HD2 ARG A 88 17.170 10.110 0.485 1.00 0.00 H new ATOM 0 HD3 ARG A 88 17.260 10.287 -1.256 1.00 0.00 H new ATOM 0 HE ARG A 88 15.348 12.130 -0.655 1.00 0.00 H new ATOM 0 HH11 ARG A 88 18.494 11.414 0.777 1.00 0.00 H new ATOM 0 HH12 ARG A 88 18.773 13.084 1.283 1.00 0.00 H new ATOM 0 HH21 ARG A 88 15.715 14.274 -0.003 1.00 0.00 H new ATOM 0 HH22 ARG A 88 17.207 14.695 0.844 1.00 0.00 H new ATOM 1257 N GLY A 89 15.851 7.461 -5.000 1.00 0.00 N ATOM 1258 CA GLY A 89 15.218 6.813 -6.134 1.00 0.00 C ATOM 1259 C GLY A 89 14.426 7.782 -6.988 1.00 0.00 C ATOM 1260 O GLY A 89 13.331 7.462 -7.450 1.00 0.00 O ATOM 0 H GLY A 89 16.871 7.437 -5.007 1.00 0.00 H new ATOM 0 HA2 GLY A 89 15.981 6.333 -6.747 1.00 0.00 H new ATOM 0 HA3 GLY A 89 14.556 6.025 -5.775 1.00 0.00 H new ATOM 1264 N ALA A 90 14.979 8.972 -7.198 1.00 0.00 N ATOM 1265 CA ALA A 90 14.317 9.992 -8.002 1.00 0.00 C ATOM 1266 C ALA A 90 14.956 10.103 -9.382 1.00 0.00 C ATOM 1267 O ALA A 90 14.274 10.354 -10.375 1.00 0.00 O ATOM 1268 CB ALA A 90 14.357 11.335 -7.289 1.00 0.00 C ATOM 0 H ALA A 90 15.884 9.254 -6.822 1.00 0.00 H new ATOM 0 HA ALA A 90 13.277 9.696 -8.135 1.00 0.00 H new ATOM 0 HB1 ALA A 90 13.859 12.087 -7.901 1.00 0.00 H new ATOM 0 HB2 ALA A 90 13.847 11.253 -6.329 1.00 0.00 H new ATOM 0 HB3 ALA A 90 15.394 11.629 -7.125 1.00 0.00 H new ATOM 1274 N GLY A 91 16.272 9.916 -9.436 1.00 0.00 N ATOM 1275 CA GLY A 91 16.981 10.001 -10.699 1.00 0.00 C ATOM 1276 C GLY A 91 17.620 11.359 -10.915 1.00 0.00 C ATOM 1277 O GLY A 91 18.461 11.522 -11.799 1.00 0.00 O ATOM 0 H GLY A 91 16.859 9.707 -8.628 1.00 0.00 H new ATOM 0 HA2 GLY A 91 17.752 9.231 -10.732 1.00 0.00 H new ATOM 0 HA3 GLY A 91 16.289 9.795 -11.515 1.00 0.00 H new ATOM 1281 N GLN A 92 17.219 12.335 -10.107 1.00 0.00 N ATOM 1282 CA GLN A 92 17.757 13.686 -10.217 1.00 0.00 C ATOM 1283 C GLN A 92 17.841 14.351 -8.847 1.00 0.00 C ATOM 1284 O GLN A 92 16.989 14.131 -7.986 1.00 0.00 O ATOM 1285 CB GLN A 92 16.891 14.528 -11.154 1.00 0.00 C ATOM 1286 CG GLN A 92 17.085 14.197 -12.625 1.00 0.00 C ATOM 1287 CD GLN A 92 16.009 14.799 -13.506 1.00 0.00 C ATOM 1288 OE1 GLN A 92 15.929 16.018 -13.663 1.00 0.00 O ATOM 1289 NE2 GLN A 92 15.174 13.947 -14.089 1.00 0.00 N ATOM 0 H GLN A 92 16.524 12.216 -9.370 1.00 0.00 H new ATOM 0 HA GLN A 92 18.764 13.617 -10.629 1.00 0.00 H new ATOM 0 HB2 GLN A 92 15.842 14.384 -10.893 1.00 0.00 H new ATOM 0 HB3 GLN A 92 17.117 15.582 -10.995 1.00 0.00 H new ATOM 0 HG2 GLN A 92 18.060 14.560 -12.950 1.00 0.00 H new ATOM 0 HG3 GLN A 92 17.090 13.114 -12.752 1.00 0.00 H new ATOM 0 HE21 GLN A 92 15.276 12.944 -13.932 1.00 0.00 H new ATOM 0 HE22 GLN A 92 14.430 14.295 -14.694 1.00 0.00 H new ATOM 1298 N ALA A 93 18.873 15.165 -8.652 1.00 0.00 N ATOM 1299 CA ALA A 93 19.066 15.864 -7.387 1.00 0.00 C ATOM 1300 C ALA A 93 19.200 17.367 -7.606 1.00 0.00 C ATOM 1301 O ALA A 93 19.050 17.859 -8.724 1.00 0.00 O ATOM 1302 CB ALA A 93 20.292 15.322 -6.667 1.00 0.00 C ATOM 0 H ALA A 93 19.588 15.357 -9.353 1.00 0.00 H new ATOM 0 HA ALA A 93 18.187 15.691 -6.766 1.00 0.00 H new ATOM 0 HB1 ALA A 93 20.424 15.853 -5.724 1.00 0.00 H new ATOM 0 HB2 ALA A 93 20.157 14.259 -6.469 1.00 0.00 H new ATOM 0 HB3 ALA A 93 21.174 15.466 -7.291 1.00 0.00 H new ATOM 1308 N LYS A 94 19.483 18.094 -6.530 1.00 0.00 N ATOM 1309 CA LYS A 94 19.638 19.542 -6.602 1.00 0.00 C ATOM 1310 C LYS A 94 21.112 19.932 -6.593 1.00 0.00 C ATOM 1311 O LYS A 94 21.770 19.882 -5.554 1.00 0.00 O ATOM 1312 CB LYS A 94 18.914 20.212 -5.433 1.00 0.00 C ATOM 1313 CG LYS A 94 19.206 19.568 -4.088 1.00 0.00 C ATOM 1314 CD LYS A 94 18.159 18.526 -3.730 1.00 0.00 C ATOM 1315 CE LYS A 94 16.934 19.163 -3.092 1.00 0.00 C ATOM 1316 NZ LYS A 94 17.228 19.690 -1.731 1.00 0.00 N ATOM 0 H LYS A 94 19.610 17.703 -5.596 1.00 0.00 H new ATOM 0 HA LYS A 94 19.196 19.884 -7.538 1.00 0.00 H new ATOM 0 HB2 LYS A 94 19.200 21.263 -5.393 1.00 0.00 H new ATOM 0 HB3 LYS A 94 17.840 20.181 -5.616 1.00 0.00 H new ATOM 0 HG2 LYS A 94 20.191 19.102 -4.113 1.00 0.00 H new ATOM 0 HG3 LYS A 94 19.236 20.336 -3.315 1.00 0.00 H new ATOM 0 HD2 LYS A 94 17.862 17.983 -4.628 1.00 0.00 H new ATOM 0 HD3 LYS A 94 18.590 17.796 -3.044 1.00 0.00 H new ATOM 0 HE2 LYS A 94 16.575 19.974 -3.726 1.00 0.00 H new ATOM 0 HE3 LYS A 94 16.132 18.427 -3.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 16.339 19.802 -1.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 17.849 19.025 -1.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 17.702 20.613 -1.811 1.00 0.00 H new