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 150:sc= 0.00337 USER MOD Set 1.2: A 34 CYS SG : rot -52:sc= 2.14 USER MOD Set 1.3: A 84 CYS SG : rot 155:sc= 0.709 USER MOD Set 1.4: A 87 CYS SG : rot -113:sc= 1.41 USER MOD Set 2.1: A 48 CYS SG : rot 120:sc= -0.572 USER MOD Set 2.2: A 51 CYS SG : rot -126:sc= 1.17 USER MOD Set 2.3: A 70 CYS SG : rot 170:sc= 0.0677 USER MOD Set 2.4: A 73 CYS SG : rot -50:sc= 0.854 USER MOD Single : A 28 MET CE :methyl 159:sc= -0.3 (180deg=-1.12) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc=-0.00369 X(o=-0.0037,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -0.143 K(o=-0.14,f=-0.97) USER MOD Single : A 43 THR OG1 : rot -43:sc= -0.457 USER MOD Single : A 44 LYS NZ :NH3+ -119:sc= 0 (180deg=-0.82) USER MOD Single : A 46 GLN : amide:sc= 0 K(o=0,f=-3!) USER MOD Single : A 47 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 49 HIS :FLIP no HD1:sc= -0.0397 F(o=-0.61,f=-0.04) USER MOD Single : A 50 TYR OH : rot 120:sc= 0.0525 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 MET CE :methyl -103:sc= -1.31 (180deg=-2.72!) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.0136 X(o=-0.014,f=-0.025) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl 180:sc= -0.595 (180deg=-0.595) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 78 SER OG : rot 180:sc=-0.00967 USER MOD Single : A 82 SER OG : rot 180:sc= 0 USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 94 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.485) USER MOD ----------------------------------------------------------------- ATOM 381 N MET A 28 19.158 22.591 -10.173 1.00 0.00 N ATOM 382 CA MET A 28 18.735 21.207 -9.997 1.00 0.00 C ATOM 383 C MET A 28 19.135 20.358 -11.200 1.00 0.00 C ATOM 384 O MET A 28 18.575 20.503 -12.287 1.00 0.00 O ATOM 385 CB MET A 28 17.221 21.136 -9.789 1.00 0.00 C ATOM 386 CG MET A 28 16.775 21.586 -8.408 1.00 0.00 C ATOM 387 SD MET A 28 16.720 20.231 -7.220 1.00 0.00 S ATOM 388 CE MET A 28 18.332 20.386 -6.455 1.00 0.00 C ATOM 0 HA MET A 28 19.235 20.811 -9.113 1.00 0.00 H new ATOM 0 HB2 MET A 28 16.730 21.755 -10.540 1.00 0.00 H new ATOM 0 HB3 MET A 28 16.888 20.111 -9.953 1.00 0.00 H new ATOM 0 HG2 MET A 28 17.455 22.356 -8.044 1.00 0.00 H new ATOM 0 HG3 MET A 28 15.787 22.041 -8.480 1.00 0.00 H new ATOM 0 HE1 MET A 28 18.322 19.895 -5.482 1.00 0.00 H new ATOM 0 HE2 MET A 28 19.083 19.917 -7.091 1.00 0.00 H new ATOM 0 HE3 MET A 28 18.574 21.441 -6.326 1.00 0.00 H new ATOM 398 N ASP A 29 20.106 19.475 -10.999 1.00 0.00 N ATOM 399 CA ASP A 29 20.581 18.603 -12.067 1.00 0.00 C ATOM 400 C ASP A 29 20.328 17.138 -11.725 1.00 0.00 C ATOM 401 O ASP A 29 19.763 16.822 -10.678 1.00 0.00 O ATOM 402 CB ASP A 29 22.072 18.832 -12.317 1.00 0.00 C ATOM 403 CG ASP A 29 22.474 18.523 -13.745 1.00 0.00 C ATOM 404 OD1 ASP A 29 22.108 19.306 -14.647 1.00 0.00 O ATOM 405 OD2 ASP A 29 23.156 17.500 -13.962 1.00 0.00 O ATOM 0 H ASP A 29 20.580 19.344 -10.106 1.00 0.00 H new ATOM 0 HA ASP A 29 20.028 18.846 -12.974 1.00 0.00 H new ATOM 0 HB2 ASP A 29 22.321 19.868 -12.089 1.00 0.00 H new ATOM 0 HB3 ASP A 29 22.651 18.208 -11.636 1.00 0.00 H new ATOM 410 N THR A 30 20.750 16.247 -12.617 1.00 0.00 N ATOM 411 CA THR A 30 20.568 14.815 -12.411 1.00 0.00 C ATOM 412 C THR A 30 21.608 14.262 -11.445 1.00 0.00 C ATOM 413 O THR A 30 22.798 14.555 -11.562 1.00 0.00 O ATOM 414 CB THR A 30 20.655 14.041 -13.740 1.00 0.00 C ATOM 415 OG1 THR A 30 19.817 14.659 -14.723 1.00 0.00 O ATOM 416 CG2 THR A 30 20.238 12.591 -13.550 1.00 0.00 C ATOM 0 H THR A 30 21.220 16.492 -13.489 1.00 0.00 H new ATOM 0 HA THR A 30 19.574 14.681 -11.985 1.00 0.00 H new ATOM 0 HB THR A 30 21.690 14.063 -14.080 1.00 0.00 H new ATOM 0 HG1 THR A 30 19.879 14.162 -15.565 1.00 0.00 H new ATOM 0 HG21 THR A 30 20.308 12.065 -14.502 1.00 0.00 H new ATOM 0 HG22 THR A 30 20.897 12.115 -12.823 1.00 0.00 H new ATOM 0 HG23 THR A 30 19.210 12.552 -13.188 1.00 0.00 H new ATOM 424 N CYS A 31 21.153 13.459 -10.489 1.00 0.00 N ATOM 425 CA CYS A 31 22.044 12.863 -9.501 1.00 0.00 C ATOM 426 C CYS A 31 23.246 12.210 -10.176 1.00 0.00 C ATOM 427 O CYS A 31 23.135 11.673 -11.278 1.00 0.00 O ATOM 428 CB CYS A 31 21.291 11.827 -8.663 1.00 0.00 C ATOM 429 SG CYS A 31 22.258 11.149 -7.276 1.00 0.00 S ATOM 0 H CYS A 31 20.171 13.206 -10.378 1.00 0.00 H new ATOM 0 HA CYS A 31 22.404 13.658 -8.847 1.00 0.00 H new ATOM 0 HB2 CYS A 31 20.383 12.284 -8.270 1.00 0.00 H new ATOM 0 HB3 CYS A 31 20.981 11.007 -9.311 1.00 0.00 H new ATOM 0 HG CYS A 31 21.456 10.825 -6.305 1.00 0.00 H new ATOM 434 N GLU A 32 24.394 12.261 -9.508 1.00 0.00 N ATOM 435 CA GLU A 32 25.617 11.675 -10.044 1.00 0.00 C ATOM 436 C GLU A 32 25.913 10.333 -9.382 1.00 0.00 C ATOM 437 O GLU A 32 26.487 9.437 -10.000 1.00 0.00 O ATOM 438 CB GLU A 32 26.797 12.628 -9.841 1.00 0.00 C ATOM 439 CG GLU A 32 26.574 14.009 -10.434 1.00 0.00 C ATOM 440 CD GLU A 32 27.844 14.835 -10.485 1.00 0.00 C ATOM 441 OE1 GLU A 32 28.575 14.739 -11.492 1.00 0.00 O ATOM 442 OE2 GLU A 32 28.107 15.577 -9.515 1.00 0.00 O ATOM 0 H GLU A 32 24.503 12.702 -8.595 1.00 0.00 H new ATOM 0 HA GLU A 32 25.472 11.509 -11.112 1.00 0.00 H new ATOM 0 HB2 GLU A 32 26.993 12.728 -8.773 1.00 0.00 H new ATOM 0 HB3 GLU A 32 27.689 12.189 -10.289 1.00 0.00 H new ATOM 0 HG2 GLU A 32 26.171 13.907 -11.442 1.00 0.00 H new ATOM 0 HG3 GLU A 32 25.825 14.537 -9.844 1.00 0.00 H new ATOM 449 N ARG A 33 25.517 10.203 -8.120 1.00 0.00 N ATOM 450 CA ARG A 33 25.742 8.971 -7.372 1.00 0.00 C ATOM 451 C ARG A 33 24.969 7.810 -7.992 1.00 0.00 C ATOM 452 O ARG A 33 25.526 6.740 -8.238 1.00 0.00 O ATOM 453 CB ARG A 33 25.325 9.153 -5.911 1.00 0.00 C ATOM 454 CG ARG A 33 25.789 8.028 -5.001 1.00 0.00 C ATOM 455 CD ARG A 33 25.358 8.262 -3.562 1.00 0.00 C ATOM 456 NE ARG A 33 25.613 7.098 -2.718 1.00 0.00 N ATOM 457 CZ ARG A 33 24.802 6.047 -2.650 1.00 0.00 C ATOM 458 NH1 ARG A 33 23.691 6.015 -3.373 1.00 0.00 N ATOM 459 NH2 ARG A 33 25.103 5.026 -1.858 1.00 0.00 N ATOM 0 H ARG A 33 25.039 10.935 -7.594 1.00 0.00 H new ATOM 0 HA ARG A 33 26.806 8.740 -7.413 1.00 0.00 H new ATOM 0 HB2 ARG A 33 25.727 10.097 -5.542 1.00 0.00 H new ATOM 0 HB3 ARG A 33 24.239 9.227 -5.858 1.00 0.00 H new ATOM 0 HG2 ARG A 33 25.381 7.081 -5.355 1.00 0.00 H new ATOM 0 HG3 ARG A 33 26.875 7.945 -5.048 1.00 0.00 H new ATOM 0 HD2 ARG A 33 25.890 9.125 -3.160 1.00 0.00 H new ATOM 0 HD3 ARG A 33 24.295 8.502 -3.536 1.00 0.00 H new ATOM 0 HE ARG A 33 26.460 7.091 -2.149 1.00 0.00 H new ATOM 0 HH11 ARG A 33 23.457 6.798 -3.983 1.00 0.00 H new ATOM 0 HH12 ARG A 33 23.070 5.207 -3.319 1.00 0.00 H new ATOM 0 HH21 ARG A 33 25.957 5.047 -1.301 1.00 0.00 H new ATOM 0 HH22 ARG A 33 24.480 4.220 -1.806 1.00 0.00 H new ATOM 473 N CYS A 34 23.682 8.029 -8.242 1.00 0.00 N ATOM 474 CA CYS A 34 22.832 7.003 -8.832 1.00 0.00 C ATOM 475 C CYS A 34 22.620 7.262 -10.321 1.00 0.00 C ATOM 476 O CYS A 34 22.060 6.429 -11.033 1.00 0.00 O ATOM 477 CB CYS A 34 21.482 6.955 -8.114 1.00 0.00 C ATOM 478 SG CYS A 34 20.555 8.523 -8.168 1.00 0.00 S ATOM 0 H CYS A 34 23.205 8.909 -8.045 1.00 0.00 H new ATOM 0 HA CYS A 34 23.332 6.041 -8.716 1.00 0.00 H new ATOM 0 HB2 CYS A 34 20.873 6.169 -8.561 1.00 0.00 H new ATOM 0 HB3 CYS A 34 21.646 6.678 -7.073 1.00 0.00 H new ATOM 0 HG CYS A 34 21.316 9.492 -7.753 1.00 0.00 H new ATOM 483 N ASN A 35 23.072 8.422 -10.784 1.00 0.00 N ATOM 484 CA ASN A 35 22.932 8.792 -12.188 1.00 0.00 C ATOM 485 C ASN A 35 21.461 8.890 -12.581 1.00 0.00 C ATOM 486 O ASN A 35 21.065 8.447 -13.658 1.00 0.00 O ATOM 487 CB ASN A 35 23.642 7.770 -13.079 1.00 0.00 C ATOM 488 CG ASN A 35 25.151 7.825 -12.932 1.00 0.00 C ATOM 489 OD1 ASN A 35 25.776 6.870 -12.471 1.00 0.00 O ATOM 490 ND2 ASN A 35 25.743 8.946 -13.326 1.00 0.00 N ATOM 0 H ASN A 35 23.539 9.123 -10.208 1.00 0.00 H new ATOM 0 HA ASN A 35 23.393 9.770 -12.328 1.00 0.00 H new ATOM 0 HB2 ASN A 35 23.291 6.769 -12.829 1.00 0.00 H new ATOM 0 HB3 ASN A 35 23.374 7.951 -14.120 1.00 0.00 H new ATOM 0 HD21 ASN A 35 26.756 9.041 -13.253 1.00 0.00 H new ATOM 0 HD22 ASN A 35 25.185 9.712 -13.702 1.00 0.00 H new ATOM 497 N GLY A 36 20.656 9.474 -11.698 1.00 0.00 N ATOM 498 CA GLY A 36 19.239 9.620 -11.971 1.00 0.00 C ATOM 499 C GLY A 36 18.510 8.291 -11.982 1.00 0.00 C ATOM 500 O GLY A 36 17.500 8.134 -12.668 1.00 0.00 O ATOM 0 H GLY A 36 20.960 9.848 -10.799 1.00 0.00 H new ATOM 0 HA2 GLY A 36 18.792 10.270 -11.218 1.00 0.00 H new ATOM 0 HA3 GLY A 36 19.107 10.111 -12.935 1.00 0.00 H new ATOM 504 N LYS A 37 19.024 7.330 -11.222 1.00 0.00 N ATOM 505 CA LYS A 37 18.417 6.007 -11.146 1.00 0.00 C ATOM 506 C LYS A 37 17.541 5.880 -9.903 1.00 0.00 C ATOM 507 O LYS A 37 16.392 5.447 -9.983 1.00 0.00 O ATOM 508 CB LYS A 37 19.500 4.926 -11.133 1.00 0.00 C ATOM 509 CG LYS A 37 20.250 4.800 -12.448 1.00 0.00 C ATOM 510 CD LYS A 37 19.411 4.101 -13.504 1.00 0.00 C ATOM 511 CE LYS A 37 19.339 2.602 -13.255 1.00 0.00 C ATOM 512 NZ LYS A 37 19.028 1.848 -14.501 1.00 0.00 N ATOM 0 H LYS A 37 19.861 7.443 -10.649 1.00 0.00 H new ATOM 0 HA LYS A 37 17.789 5.872 -12.026 1.00 0.00 H new ATOM 0 HB2 LYS A 37 20.212 5.147 -10.338 1.00 0.00 H new ATOM 0 HB3 LYS A 37 19.041 3.967 -10.893 1.00 0.00 H new ATOM 0 HG2 LYS A 37 20.532 5.791 -12.803 1.00 0.00 H new ATOM 0 HG3 LYS A 37 21.174 4.244 -12.289 1.00 0.00 H new ATOM 0 HD2 LYS A 37 18.405 4.519 -13.506 1.00 0.00 H new ATOM 0 HD3 LYS A 37 19.836 4.287 -14.490 1.00 0.00 H new ATOM 0 HE2 LYS A 37 20.289 2.255 -12.848 1.00 0.00 H new ATOM 0 HE3 LYS A 37 18.576 2.395 -12.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 18.988 0.830 -14.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 18.110 2.161 -14.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 19.769 2.026 -15.208 1.00 0.00 H new ATOM 526 N GLY A 38 18.093 6.261 -8.755 1.00 0.00 N ATOM 527 CA GLY A 38 17.347 6.183 -7.512 1.00 0.00 C ATOM 528 C GLY A 38 17.746 4.986 -6.671 1.00 0.00 C ATOM 529 O GLY A 38 16.961 4.502 -5.857 1.00 0.00 O ATOM 0 H GLY A 38 19.043 6.622 -8.663 1.00 0.00 H new ATOM 0 HA2 GLY A 38 17.506 7.096 -6.938 1.00 0.00 H new ATOM 0 HA3 GLY A 38 16.281 6.128 -7.734 1.00 0.00 H new ATOM 533 N ASN A 39 18.970 4.507 -6.869 1.00 0.00 N ATOM 534 CA ASN A 39 19.471 3.358 -6.124 1.00 0.00 C ATOM 535 C ASN A 39 20.986 3.436 -5.957 1.00 0.00 C ATOM 536 O ASN A 39 21.675 4.071 -6.755 1.00 0.00 O ATOM 537 CB ASN A 39 19.091 2.058 -6.834 1.00 0.00 C ATOM 538 CG ASN A 39 19.922 1.816 -8.080 1.00 0.00 C ATOM 539 OD1 ASN A 39 19.831 2.562 -9.055 1.00 0.00 O ATOM 540 ND2 ASN A 39 20.737 0.768 -8.052 1.00 0.00 N ATOM 0 H ASN A 39 19.633 4.897 -7.539 1.00 0.00 H new ATOM 0 HA ASN A 39 19.013 3.371 -5.135 1.00 0.00 H new ATOM 0 HB2 ASN A 39 19.219 1.221 -6.147 1.00 0.00 H new ATOM 0 HB3 ASN A 39 18.036 2.090 -7.105 1.00 0.00 H new ATOM 0 HD21 ASN A 39 21.321 0.554 -8.861 1.00 0.00 H new ATOM 0 HD22 ASN A 39 20.779 0.177 -7.222 1.00 0.00 H new ATOM 547 N GLU A 40 21.496 2.786 -4.916 1.00 0.00 N ATOM 548 CA GLU A 40 22.928 2.782 -4.645 1.00 0.00 C ATOM 549 C GLU A 40 23.694 2.097 -5.774 1.00 0.00 C ATOM 550 O GLU A 40 23.282 1.062 -6.299 1.00 0.00 O ATOM 551 CB GLU A 40 23.218 2.077 -3.318 1.00 0.00 C ATOM 552 CG GLU A 40 22.513 2.708 -2.129 1.00 0.00 C ATOM 553 CD GLU A 40 23.248 2.473 -0.824 1.00 0.00 C ATOM 554 OE1 GLU A 40 23.953 1.448 -0.716 1.00 0.00 O ATOM 555 OE2 GLU A 40 23.119 3.314 0.090 1.00 0.00 O ATOM 0 H GLU A 40 20.939 2.255 -4.247 1.00 0.00 H new ATOM 0 HA GLU A 40 23.261 3.818 -4.578 1.00 0.00 H new ATOM 0 HB2 GLU A 40 22.916 1.033 -3.397 1.00 0.00 H new ATOM 0 HB3 GLU A 40 24.293 2.085 -3.139 1.00 0.00 H new ATOM 0 HG2 GLU A 40 22.413 3.780 -2.298 1.00 0.00 H new ATOM 0 HG3 GLU A 40 21.504 2.302 -2.052 1.00 0.00 H new ATOM 562 N PRO A 41 24.835 2.688 -6.159 1.00 0.00 N ATOM 563 CA PRO A 41 25.682 2.153 -7.229 1.00 0.00 C ATOM 564 C PRO A 41 26.374 0.855 -6.826 1.00 0.00 C ATOM 565 O PRO A 41 27.152 0.291 -7.594 1.00 0.00 O ATOM 566 CB PRO A 41 26.713 3.262 -7.453 1.00 0.00 C ATOM 567 CG PRO A 41 26.773 3.991 -6.155 1.00 0.00 C ATOM 568 CD PRO A 41 25.386 3.923 -5.577 1.00 0.00 C ATOM 0 HA PRO A 41 25.105 1.903 -8.119 1.00 0.00 H new ATOM 0 HB2 PRO A 41 27.686 2.850 -7.721 1.00 0.00 H new ATOM 0 HB3 PRO A 41 26.412 3.924 -8.265 1.00 0.00 H new ATOM 0 HG2 PRO A 41 27.499 3.533 -5.483 1.00 0.00 H new ATOM 0 HG3 PRO A 41 27.084 5.025 -6.302 1.00 0.00 H new ATOM 0 HD2 PRO A 41 25.406 3.880 -4.488 1.00 0.00 H new ATOM 0 HD3 PRO A 41 24.793 4.796 -5.851 1.00 0.00 H new ATOM 576 N GLY A 42 26.086 0.387 -5.615 1.00 0.00 N ATOM 577 CA GLY A 42 26.690 -0.841 -5.132 1.00 0.00 C ATOM 578 C GLY A 42 25.682 -1.762 -4.473 1.00 0.00 C ATOM 579 O GLY A 42 26.015 -2.495 -3.541 1.00 0.00 O ATOM 0 H GLY A 42 25.446 0.836 -4.960 1.00 0.00 H new ATOM 0 HA2 GLY A 42 27.163 -1.362 -5.965 1.00 0.00 H new ATOM 0 HA3 GLY A 42 27.477 -0.599 -4.418 1.00 0.00 H new ATOM 583 N THR A 43 24.444 -1.724 -4.955 1.00 0.00 N ATOM 584 CA THR A 43 23.384 -2.559 -4.406 1.00 0.00 C ATOM 585 C THR A 43 22.673 -3.340 -5.505 1.00 0.00 C ATOM 586 O THR A 43 22.871 -3.082 -6.692 1.00 0.00 O ATOM 587 CB THR A 43 22.347 -1.718 -3.637 1.00 0.00 C ATOM 588 OG1 THR A 43 21.849 -0.670 -4.476 1.00 0.00 O ATOM 589 CG2 THR A 43 22.961 -1.120 -2.380 1.00 0.00 C ATOM 0 H THR A 43 24.151 -1.123 -5.725 1.00 0.00 H new ATOM 0 HA THR A 43 23.858 -3.257 -3.717 1.00 0.00 H new ATOM 0 HB THR A 43 21.525 -2.371 -3.345 1.00 0.00 H new ATOM 0 HG1 THR A 43 22.594 -0.259 -4.963 1.00 0.00 H new ATOM 0 HG21 THR A 43 22.210 -0.530 -1.853 1.00 0.00 H new ATOM 0 HG22 THR A 43 23.314 -1.921 -1.731 1.00 0.00 H new ATOM 0 HG23 THR A 43 23.799 -0.479 -2.654 1.00 0.00 H new ATOM 597 N LYS A 44 21.843 -4.297 -5.103 1.00 0.00 N ATOM 598 CA LYS A 44 21.099 -5.115 -6.054 1.00 0.00 C ATOM 599 C LYS A 44 19.702 -4.549 -6.283 1.00 0.00 C ATOM 600 O LYS A 44 19.322 -3.544 -5.682 1.00 0.00 O ATOM 601 CB LYS A 44 21.001 -6.556 -5.550 1.00 0.00 C ATOM 602 CG LYS A 44 19.790 -6.811 -4.669 1.00 0.00 C ATOM 603 CD LYS A 44 19.651 -8.285 -4.325 1.00 0.00 C ATOM 604 CE LYS A 44 20.488 -8.655 -3.111 1.00 0.00 C ATOM 605 NZ LYS A 44 21.869 -9.060 -3.492 1.00 0.00 N ATOM 0 H LYS A 44 21.669 -4.525 -4.124 1.00 0.00 H new ATOM 0 HA LYS A 44 21.636 -5.104 -7.003 1.00 0.00 H new ATOM 0 HB2 LYS A 44 20.965 -7.230 -6.406 1.00 0.00 H new ATOM 0 HB3 LYS A 44 21.904 -6.799 -4.991 1.00 0.00 H new ATOM 0 HG2 LYS A 44 19.877 -6.229 -3.752 1.00 0.00 H new ATOM 0 HG3 LYS A 44 18.889 -6.469 -5.179 1.00 0.00 H new ATOM 0 HD2 LYS A 44 18.604 -8.517 -4.131 1.00 0.00 H new ATOM 0 HD3 LYS A 44 19.959 -8.889 -5.178 1.00 0.00 H new ATOM 0 HE2 LYS A 44 20.534 -7.806 -2.429 1.00 0.00 H new ATOM 0 HE3 LYS A 44 20.006 -9.471 -2.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 22.038 -10.042 -3.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 21.980 -8.988 -4.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 22.556 -8.433 -3.026 1.00 0.00 H new ATOM 619 N VAL A 45 18.939 -5.201 -7.155 1.00 0.00 N ATOM 620 CA VAL A 45 17.583 -4.764 -7.461 1.00 0.00 C ATOM 621 C VAL A 45 16.671 -5.954 -7.736 1.00 0.00 C ATOM 622 O VAL A 45 17.123 -7.001 -8.200 1.00 0.00 O ATOM 623 CB VAL A 45 17.558 -3.821 -8.679 1.00 0.00 C ATOM 624 CG1 VAL A 45 16.128 -3.451 -9.040 1.00 0.00 C ATOM 625 CG2 VAL A 45 18.387 -2.575 -8.404 1.00 0.00 C ATOM 0 H VAL A 45 19.238 -6.034 -7.662 1.00 0.00 H new ATOM 0 HA VAL A 45 17.220 -4.225 -6.586 1.00 0.00 H new ATOM 0 HB VAL A 45 17.998 -4.342 -9.529 1.00 0.00 H new ATOM 0 HG11 VAL A 45 16.131 -2.785 -9.903 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.568 -4.355 -9.282 1.00 0.00 H new ATOM 0 HG13 VAL A 45 15.658 -2.948 -8.195 1.00 0.00 H new ATOM 0 HG21 VAL A 45 18.359 -1.920 -9.275 1.00 0.00 H new ATOM 0 HG22 VAL A 45 17.979 -2.050 -7.541 1.00 0.00 H new ATOM 0 HG23 VAL A 45 19.418 -2.862 -8.199 1.00 0.00 H new ATOM 635 N GLN A 46 15.384 -5.786 -7.447 1.00 0.00 N ATOM 636 CA GLN A 46 14.408 -6.848 -7.663 1.00 0.00 C ATOM 637 C GLN A 46 13.466 -6.497 -8.810 1.00 0.00 C ATOM 638 O GLN A 46 12.948 -5.382 -8.882 1.00 0.00 O ATOM 639 CB GLN A 46 13.605 -7.099 -6.386 1.00 0.00 C ATOM 640 CG GLN A 46 14.421 -7.723 -5.266 1.00 0.00 C ATOM 641 CD GLN A 46 13.652 -7.813 -3.963 1.00 0.00 C ATOM 642 OE1 GLN A 46 13.957 -7.111 -2.998 1.00 0.00 O ATOM 643 NE2 GLN A 46 12.646 -8.680 -3.927 1.00 0.00 N ATOM 0 H GLN A 46 14.993 -4.925 -7.063 1.00 0.00 H new ATOM 0 HA GLN A 46 14.950 -7.756 -7.927 1.00 0.00 H new ATOM 0 HB2 GLN A 46 13.188 -6.154 -6.037 1.00 0.00 H new ATOM 0 HB3 GLN A 46 12.764 -7.752 -6.618 1.00 0.00 H new ATOM 0 HG2 GLN A 46 14.738 -8.722 -5.566 1.00 0.00 H new ATOM 0 HG3 GLN A 46 15.325 -7.135 -5.110 1.00 0.00 H new ATOM 0 HE21 GLN A 46 12.427 -9.242 -4.750 1.00 0.00 H new ATOM 0 HE22 GLN A 46 12.092 -8.784 -3.077 1.00 0.00 H new ATOM 652 N HIS A 47 13.249 -7.454 -9.705 1.00 0.00 N ATOM 653 CA HIS A 47 12.368 -7.246 -10.849 1.00 0.00 C ATOM 654 C HIS A 47 10.910 -7.175 -10.407 1.00 0.00 C ATOM 655 O HIS A 47 10.357 -8.149 -9.896 1.00 0.00 O ATOM 656 CB HIS A 47 12.549 -8.369 -11.870 1.00 0.00 C ATOM 657 CG HIS A 47 11.748 -8.177 -13.121 1.00 0.00 C ATOM 658 ND1 HIS A 47 11.999 -7.170 -14.029 1.00 0.00 N ATOM 659 CD2 HIS A 47 10.695 -8.871 -13.613 1.00 0.00 C ATOM 660 CE1 HIS A 47 11.135 -7.253 -15.024 1.00 0.00 C ATOM 661 NE2 HIS A 47 10.333 -8.277 -14.796 1.00 0.00 N ATOM 0 H HIS A 47 13.671 -8.382 -9.661 1.00 0.00 H new ATOM 0 HA HIS A 47 12.635 -6.297 -11.313 1.00 0.00 H new ATOM 0 HB2 HIS A 47 13.604 -8.444 -12.132 1.00 0.00 H new ATOM 0 HB3 HIS A 47 12.267 -9.316 -11.410 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.227 -9.732 -13.159 1.00 0.00 H new ATOM 0 HE1 HIS A 47 11.092 -6.595 -15.879 1.00 0.00 H new ATOM 0 HE2 HIS A 47 9.569 -8.578 -15.401 1.00 0.00 H new ATOM 669 N CYS A 48 10.293 -6.015 -10.606 1.00 0.00 N ATOM 670 CA CYS A 48 8.899 -5.815 -10.226 1.00 0.00 C ATOM 671 C CYS A 48 7.966 -6.579 -11.161 1.00 0.00 C ATOM 672 O CYS A 48 8.122 -6.538 -12.382 1.00 0.00 O ATOM 673 CB CYS A 48 8.552 -4.325 -10.247 1.00 0.00 C ATOM 674 SG CYS A 48 6.940 -3.927 -9.497 1.00 0.00 S ATOM 0 H CYS A 48 10.736 -5.199 -11.028 1.00 0.00 H new ATOM 0 HA CYS A 48 8.765 -6.198 -9.214 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.332 -3.774 -9.721 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.556 -3.976 -11.280 1.00 0.00 H new ATOM 0 HG CYS A 48 7.116 -3.117 -8.495 1.00 0.00 H new ATOM 679 N HIS A 49 6.996 -7.277 -10.579 1.00 0.00 N ATOM 680 CA HIS A 49 6.036 -8.050 -11.360 1.00 0.00 C ATOM 681 C HIS A 49 4.806 -7.212 -11.694 1.00 0.00 C ATOM 682 O HIS A 49 4.289 -7.268 -12.810 1.00 0.00 O ATOM 683 CB HIS A 49 5.619 -9.307 -10.595 1.00 0.00 C ATOM 684 CG HIS A 49 4.324 -9.893 -11.067 1.00 0.00 C ATOM 685 ND1 HIS A 49 3.857 -10.117 -12.317 1.00 0.00 N flip ATOM 686 CD2 HIS A 49 3.336 -10.324 -10.207 1.00 0.00 C flip ATOM 687 CE1 HIS A 49 2.609 -10.675 -12.192 1.00 0.00 C flip ATOM 688 NE2 HIS A 49 2.318 -10.789 -10.909 1.00 0.00 N flip ATOM 0 H HIS A 49 6.854 -7.323 -9.570 1.00 0.00 H new ATOM 0 HA HIS A 49 6.517 -8.344 -12.293 1.00 0.00 H new ATOM 0 HB2 HIS A 49 6.404 -10.057 -10.690 1.00 0.00 H new ATOM 0 HB3 HIS A 49 5.535 -9.066 -9.535 1.00 0.00 H new ATOM 0 HD2 HIS A 49 3.386 -10.287 -9.129 1.00 0.00 H new ATOM 0 HE1 HIS A 49 1.969 -10.972 -13.010 1.00 0.00 H new ATOM 0 HE2 HIS A 49 1.454 -11.171 -10.525 1.00 0.00 H new ATOM 696 N TYR A 50 4.343 -6.436 -10.720 1.00 0.00 N ATOM 697 CA TYR A 50 3.172 -5.588 -10.910 1.00 0.00 C ATOM 698 C TYR A 50 3.122 -5.038 -12.332 1.00 0.00 C ATOM 699 O TYR A 50 2.199 -5.332 -13.092 1.00 0.00 O ATOM 700 CB TYR A 50 3.183 -4.435 -9.905 1.00 0.00 C ATOM 701 CG TYR A 50 2.456 -4.748 -8.617 1.00 0.00 C ATOM 702 CD1 TYR A 50 2.843 -5.819 -7.821 1.00 0.00 C ATOM 703 CD2 TYR A 50 1.383 -3.973 -8.195 1.00 0.00 C ATOM 704 CE1 TYR A 50 2.182 -6.109 -6.643 1.00 0.00 C ATOM 705 CE2 TYR A 50 0.717 -4.254 -7.018 1.00 0.00 C ATOM 706 CZ TYR A 50 1.120 -5.324 -6.246 1.00 0.00 C ATOM 707 OH TYR A 50 0.458 -5.608 -5.073 1.00 0.00 O ATOM 0 H TYR A 50 4.761 -6.377 -9.791 1.00 0.00 H new ATOM 0 HA TYR A 50 2.283 -6.197 -10.744 1.00 0.00 H new ATOM 0 HB2 TYR A 50 4.216 -4.174 -9.675 1.00 0.00 H new ATOM 0 HB3 TYR A 50 2.728 -3.558 -10.366 1.00 0.00 H new ATOM 0 HD1 TYR A 50 3.675 -6.435 -8.128 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.064 -3.136 -8.798 1.00 0.00 H new ATOM 0 HE1 TYR A 50 2.495 -6.946 -6.036 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -0.114 -3.640 -6.704 1.00 0.00 H new ATOM 0 HH TYR A 50 0.521 -4.840 -4.467 1.00 0.00 H new ATOM 717 N CYS A 51 4.123 -4.239 -12.685 1.00 0.00 N ATOM 718 CA CYS A 51 4.196 -3.646 -14.015 1.00 0.00 C ATOM 719 C CYS A 51 5.037 -4.511 -14.951 1.00 0.00 C ATOM 720 O CYS A 51 4.738 -4.631 -16.138 1.00 0.00 O ATOM 721 CB CYS A 51 4.786 -2.237 -13.937 1.00 0.00 C ATOM 722 SG CYS A 51 6.344 -2.135 -12.999 1.00 0.00 S ATOM 0 H CYS A 51 4.895 -3.987 -12.068 1.00 0.00 H new ATOM 0 HA CYS A 51 3.184 -3.587 -14.415 1.00 0.00 H new ATOM 0 HB2 CYS A 51 4.959 -1.870 -14.949 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.054 -1.573 -13.478 1.00 0.00 H new ATOM 0 HG CYS A 51 6.234 -1.230 -12.072 1.00 0.00 H new ATOM 727 N GLY A 52 6.090 -5.111 -14.405 1.00 0.00 N ATOM 728 CA GLY A 52 6.958 -5.956 -15.204 1.00 0.00 C ATOM 729 C GLY A 52 8.060 -5.173 -15.890 1.00 0.00 C ATOM 730 O GLY A 52 8.660 -5.647 -16.853 1.00 0.00 O ATOM 0 H GLY A 52 6.357 -5.027 -13.424 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.403 -6.720 -14.567 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.363 -6.475 -15.956 1.00 0.00 H new ATOM 734 N GLY A 53 8.326 -3.969 -15.392 1.00 0.00 N ATOM 735 CA GLY A 53 9.361 -3.137 -15.977 1.00 0.00 C ATOM 736 C GLY A 53 8.798 -2.075 -16.901 1.00 0.00 C ATOM 737 O GLY A 53 9.444 -1.682 -17.872 1.00 0.00 O ATOM 0 H GLY A 53 7.843 -3.555 -14.594 1.00 0.00 H new ATOM 0 HA2 GLY A 53 9.930 -2.657 -15.181 1.00 0.00 H new ATOM 0 HA3 GLY A 53 10.057 -3.765 -16.532 1.00 0.00 H new ATOM 741 N SER A 54 7.590 -1.610 -16.599 1.00 0.00 N ATOM 742 CA SER A 54 6.938 -0.590 -17.412 1.00 0.00 C ATOM 743 C SER A 54 6.546 0.615 -16.563 1.00 0.00 C ATOM 744 O SER A 54 6.366 1.718 -17.076 1.00 0.00 O ATOM 745 CB SER A 54 5.699 -1.170 -18.097 1.00 0.00 C ATOM 746 OG SER A 54 4.988 -0.166 -18.801 1.00 0.00 O ATOM 0 H SER A 54 7.043 -1.923 -15.797 1.00 0.00 H new ATOM 0 HA SER A 54 7.646 -0.261 -18.173 1.00 0.00 H new ATOM 0 HB2 SER A 54 5.997 -1.960 -18.786 1.00 0.00 H new ATOM 0 HB3 SER A 54 5.048 -1.626 -17.352 1.00 0.00 H new ATOM 0 HG SER A 54 4.202 -0.563 -19.231 1.00 0.00 H new ATOM 752 N GLY A 55 6.417 0.394 -15.258 1.00 0.00 N ATOM 753 CA GLY A 55 6.047 1.470 -14.357 1.00 0.00 C ATOM 754 C GLY A 55 4.561 1.767 -14.387 1.00 0.00 C ATOM 755 O GLY A 55 4.147 2.913 -14.214 1.00 0.00 O ATOM 0 H GLY A 55 6.562 -0.510 -14.809 1.00 0.00 H new ATOM 0 HA2 GLY A 55 6.341 1.206 -13.341 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.600 2.370 -14.625 1.00 0.00 H new ATOM 759 N MET A 56 3.757 0.733 -14.609 1.00 0.00 N ATOM 760 CA MET A 56 2.308 0.889 -14.662 1.00 0.00 C ATOM 761 C MET A 56 1.610 -0.270 -13.958 1.00 0.00 C ATOM 762 O MET A 56 1.966 -1.432 -14.154 1.00 0.00 O ATOM 763 CB MET A 56 1.836 0.978 -16.114 1.00 0.00 C ATOM 764 CG MET A 56 0.396 1.442 -16.257 1.00 0.00 C ATOM 765 SD MET A 56 0.252 3.236 -16.370 1.00 0.00 S ATOM 766 CE MET A 56 -0.836 3.576 -14.988 1.00 0.00 C ATOM 0 H MET A 56 4.084 -0.222 -14.755 1.00 0.00 H new ATOM 0 HA MET A 56 2.048 1.813 -14.146 1.00 0.00 H new ATOM 0 HB2 MET A 56 2.486 1.664 -16.657 1.00 0.00 H new ATOM 0 HB3 MET A 56 1.942 -0.000 -16.583 1.00 0.00 H new ATOM 0 HG2 MET A 56 -0.041 0.990 -17.147 1.00 0.00 H new ATOM 0 HG3 MET A 56 -0.182 1.088 -15.403 1.00 0.00 H new ATOM 0 HE1 MET A 56 -1.843 3.769 -15.357 1.00 0.00 H new ATOM 0 HE2 MET A 56 -0.853 2.716 -14.318 1.00 0.00 H new ATOM 0 HE3 MET A 56 -0.474 4.450 -14.447 1.00 0.00 H new ATOM 776 N GLU A 57 0.615 0.054 -13.138 1.00 0.00 N ATOM 777 CA GLU A 57 -0.132 -0.962 -12.405 1.00 0.00 C ATOM 778 C GLU A 57 -1.577 -1.031 -12.889 1.00 0.00 C ATOM 779 O GLU A 57 -2.140 -0.034 -13.344 1.00 0.00 O ATOM 780 CB GLU A 57 -0.099 -0.667 -10.904 1.00 0.00 C ATOM 781 CG GLU A 57 -1.329 -1.157 -10.160 1.00 0.00 C ATOM 782 CD GLU A 57 -1.218 -0.968 -8.660 1.00 0.00 C ATOM 783 OE1 GLU A 57 -0.580 0.017 -8.233 1.00 0.00 O ATOM 784 OE2 GLU A 57 -1.769 -1.803 -7.913 1.00 0.00 O ATOM 0 H GLU A 57 0.308 1.011 -12.965 1.00 0.00 H new ATOM 0 HA GLU A 57 0.341 -1.927 -12.589 1.00 0.00 H new ATOM 0 HB2 GLU A 57 0.787 -1.132 -10.470 1.00 0.00 H new ATOM 0 HB3 GLU A 57 0.000 0.408 -10.756 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -2.206 -0.624 -10.526 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -1.484 -2.213 -10.379 1.00 0.00 H new ATOM 791 N THR A 58 -2.173 -2.215 -12.790 1.00 0.00 N ATOM 792 CA THR A 58 -3.551 -2.416 -13.218 1.00 0.00 C ATOM 793 C THR A 58 -4.445 -2.789 -12.041 1.00 0.00 C ATOM 794 O THR A 58 -4.146 -3.721 -11.294 1.00 0.00 O ATOM 795 CB THR A 58 -3.651 -3.515 -14.292 1.00 0.00 C ATOM 796 OG1 THR A 58 -2.689 -3.279 -15.326 1.00 0.00 O ATOM 797 CG2 THR A 58 -5.048 -3.560 -14.893 1.00 0.00 C ATOM 0 H THR A 58 -1.722 -3.050 -12.417 1.00 0.00 H new ATOM 0 HA THR A 58 -3.890 -1.471 -13.642 1.00 0.00 H new ATOM 0 HB THR A 58 -3.446 -4.475 -13.818 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.758 -3.983 -16.004 1.00 0.00 H new ATOM 0 HG21 THR A 58 -5.094 -4.344 -15.649 1.00 0.00 H new ATOM 0 HG22 THR A 58 -5.775 -3.770 -14.108 1.00 0.00 H new ATOM 0 HG23 THR A 58 -5.277 -2.599 -15.353 1.00 0.00 H new ATOM 805 N ILE A 59 -5.542 -2.056 -11.881 1.00 0.00 N ATOM 806 CA ILE A 59 -6.479 -2.312 -10.795 1.00 0.00 C ATOM 807 C ILE A 59 -7.714 -3.053 -11.298 1.00 0.00 C ATOM 808 O ILE A 59 -8.615 -2.453 -11.883 1.00 0.00 O ATOM 809 CB ILE A 59 -6.921 -1.004 -10.113 1.00 0.00 C ATOM 810 CG1 ILE A 59 -5.700 -0.185 -9.691 1.00 0.00 C ATOM 811 CG2 ILE A 59 -7.804 -1.306 -8.911 1.00 0.00 C ATOM 812 CD1 ILE A 59 -5.093 0.620 -10.820 1.00 0.00 C ATOM 0 H ILE A 59 -5.803 -1.280 -12.490 1.00 0.00 H new ATOM 0 HA ILE A 59 -5.957 -2.933 -10.067 1.00 0.00 H new ATOM 0 HB ILE A 59 -7.499 -0.417 -10.826 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -5.987 0.492 -8.886 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.943 -0.858 -9.287 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -8.108 -0.372 -8.439 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -8.689 -1.853 -9.238 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -7.248 -1.910 -8.194 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -4.232 1.176 -10.449 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.775 -0.053 -11.616 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -5.835 1.318 -11.209 1.00 0.00 H new ATOM 824 N ASN A 60 -7.749 -4.361 -11.063 1.00 0.00 N ATOM 825 CA ASN A 60 -8.874 -5.184 -11.491 1.00 0.00 C ATOM 826 C ASN A 60 -9.987 -5.169 -10.447 1.00 0.00 C ATOM 827 O ASN A 60 -9.878 -5.805 -9.398 1.00 0.00 O ATOM 828 CB ASN A 60 -8.415 -6.621 -11.743 1.00 0.00 C ATOM 829 CG ASN A 60 -7.074 -6.684 -12.448 1.00 0.00 C ATOM 830 OD1 ASN A 60 -6.031 -6.836 -11.812 1.00 0.00 O ATOM 831 ND2 ASN A 60 -7.096 -6.568 -13.771 1.00 0.00 N ATOM 0 H ASN A 60 -7.012 -4.873 -10.579 1.00 0.00 H new ATOM 0 HA ASN A 60 -9.265 -4.767 -12.419 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -8.348 -7.150 -10.792 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -9.163 -7.138 -12.344 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -6.225 -6.604 -14.301 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -7.984 -6.443 -14.257 1.00 0.00 H new ATOM 838 N THR A 61 -11.058 -4.439 -10.742 1.00 0.00 N ATOM 839 CA THR A 61 -12.191 -4.341 -9.830 1.00 0.00 C ATOM 840 C THR A 61 -13.511 -4.523 -10.571 1.00 0.00 C ATOM 841 O THR A 61 -13.915 -3.669 -11.359 1.00 0.00 O ATOM 842 CB THR A 61 -12.208 -2.985 -9.100 1.00 0.00 C ATOM 843 OG1 THR A 61 -13.358 -2.900 -8.251 1.00 0.00 O ATOM 844 CG2 THR A 61 -12.220 -1.834 -10.095 1.00 0.00 C ATOM 0 H THR A 61 -11.165 -3.907 -11.606 1.00 0.00 H new ATOM 0 HA THR A 61 -12.076 -5.139 -9.097 1.00 0.00 H new ATOM 0 HB THR A 61 -11.304 -2.912 -8.495 1.00 0.00 H new ATOM 0 HG1 THR A 61 -13.361 -2.036 -7.789 1.00 0.00 H new ATOM 0 HG21 THR A 61 -12.232 -0.887 -9.556 1.00 0.00 H new ATOM 0 HG22 THR A 61 -11.329 -1.884 -10.720 1.00 0.00 H new ATOM 0 HG23 THR A 61 -13.108 -1.905 -10.723 1.00 0.00 H new ATOM 852 N GLY A 62 -14.180 -5.642 -10.312 1.00 0.00 N ATOM 853 CA GLY A 62 -15.448 -5.915 -10.962 1.00 0.00 C ATOM 854 C GLY A 62 -15.303 -6.111 -12.458 1.00 0.00 C ATOM 855 O GLY A 62 -14.250 -6.515 -12.954 1.00 0.00 O ATOM 0 H GLY A 62 -13.866 -6.364 -9.664 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -15.893 -6.808 -10.523 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -16.135 -5.091 -10.772 1.00 0.00 H new ATOM 859 N PRO A 63 -16.379 -5.821 -13.204 1.00 0.00 N ATOM 860 CA PRO A 63 -16.392 -5.961 -14.664 1.00 0.00 C ATOM 861 C PRO A 63 -15.513 -4.922 -15.353 1.00 0.00 C ATOM 862 O PRO A 63 -15.326 -4.962 -16.569 1.00 0.00 O ATOM 863 CB PRO A 63 -17.862 -5.744 -15.028 1.00 0.00 C ATOM 864 CG PRO A 63 -18.409 -4.913 -13.919 1.00 0.00 C ATOM 865 CD PRO A 63 -17.667 -5.335 -12.681 1.00 0.00 C ATOM 0 HA PRO A 63 -15.998 -6.925 -14.985 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -17.961 -5.238 -15.988 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -18.393 -6.692 -15.111 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -18.263 -3.851 -14.118 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -19.481 -5.072 -13.805 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -17.532 -4.503 -11.990 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -18.201 -6.116 -12.139 1.00 0.00 H new ATOM 873 N PHE A 64 -14.977 -3.994 -14.568 1.00 0.00 N ATOM 874 CA PHE A 64 -14.118 -2.944 -15.104 1.00 0.00 C ATOM 875 C PHE A 64 -12.737 -2.987 -14.455 1.00 0.00 C ATOM 876 O PHE A 64 -12.523 -3.695 -13.471 1.00 0.00 O ATOM 877 CB PHE A 64 -14.756 -1.571 -14.881 1.00 0.00 C ATOM 878 CG PHE A 64 -15.567 -1.484 -13.621 1.00 0.00 C ATOM 879 CD1 PHE A 64 -14.968 -1.149 -12.417 1.00 0.00 C ATOM 880 CD2 PHE A 64 -16.929 -1.738 -13.639 1.00 0.00 C ATOM 881 CE1 PHE A 64 -15.713 -1.069 -11.255 1.00 0.00 C ATOM 882 CE2 PHE A 64 -17.679 -1.660 -12.480 1.00 0.00 C ATOM 883 CZ PHE A 64 -17.070 -1.324 -11.287 1.00 0.00 C ATOM 0 H PHE A 64 -15.122 -3.947 -13.559 1.00 0.00 H new ATOM 0 HA PHE A 64 -14.003 -3.114 -16.174 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -13.971 -0.815 -14.851 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -15.395 -1.334 -15.732 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -13.907 -0.948 -12.386 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -17.411 -2.000 -14.569 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -15.234 -0.807 -10.323 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -18.740 -1.862 -12.508 1.00 0.00 H new ATOM 0 HZ PHE A 64 -17.654 -1.261 -10.381 1.00 0.00 H new ATOM 893 N VAL A 65 -11.803 -2.225 -15.015 1.00 0.00 N ATOM 894 CA VAL A 65 -10.443 -2.175 -14.492 1.00 0.00 C ATOM 895 C VAL A 65 -9.842 -0.783 -14.657 1.00 0.00 C ATOM 896 O VAL A 65 -9.981 -0.156 -15.707 1.00 0.00 O ATOM 897 CB VAL A 65 -9.533 -3.201 -15.194 1.00 0.00 C ATOM 898 CG1 VAL A 65 -9.599 -3.029 -16.704 1.00 0.00 C ATOM 899 CG2 VAL A 65 -8.102 -3.072 -14.696 1.00 0.00 C ATOM 0 H VAL A 65 -11.963 -1.634 -15.831 1.00 0.00 H new ATOM 0 HA VAL A 65 -10.503 -2.419 -13.431 1.00 0.00 H new ATOM 0 HB VAL A 65 -9.889 -4.202 -14.951 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -8.950 -3.762 -17.182 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -10.625 -3.177 -17.043 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -9.270 -2.025 -16.971 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -7.473 -3.804 -15.202 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -7.732 -2.069 -14.907 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -8.073 -3.251 -13.621 1.00 0.00 H new ATOM 909 N MET A 66 -9.172 -0.307 -13.613 1.00 0.00 N ATOM 910 CA MET A 66 -8.548 1.011 -13.642 1.00 0.00 C ATOM 911 C MET A 66 -7.058 0.900 -13.953 1.00 0.00 C ATOM 912 O MET A 66 -6.514 -0.201 -14.042 1.00 0.00 O ATOM 913 CB MET A 66 -8.750 1.725 -12.304 1.00 0.00 C ATOM 914 CG MET A 66 -10.146 1.555 -11.729 1.00 0.00 C ATOM 915 SD MET A 66 -11.400 2.438 -12.677 1.00 0.00 S ATOM 916 CE MET A 66 -12.722 1.230 -12.699 1.00 0.00 C ATOM 0 H MET A 66 -9.047 -0.814 -12.737 1.00 0.00 H new ATOM 0 HA MET A 66 -9.024 1.593 -14.431 1.00 0.00 H new ATOM 0 HB2 MET A 66 -8.022 1.347 -11.586 1.00 0.00 H new ATOM 0 HB3 MET A 66 -8.547 2.788 -12.434 1.00 0.00 H new ATOM 0 HG2 MET A 66 -10.397 0.495 -11.701 1.00 0.00 H new ATOM 0 HG3 MET A 66 -10.156 1.912 -10.699 1.00 0.00 H new ATOM 0 HE1 MET A 66 -13.572 1.631 -13.251 1.00 0.00 H new ATOM 0 HE2 MET A 66 -12.373 0.317 -13.182 1.00 0.00 H new ATOM 0 HE3 MET A 66 -13.027 1.005 -11.677 1.00 0.00 H new ATOM 926 N ARG A 67 -6.406 2.046 -14.117 1.00 0.00 N ATOM 927 CA ARG A 67 -4.980 2.076 -14.419 1.00 0.00 C ATOM 928 C ARG A 67 -4.289 3.210 -13.667 1.00 0.00 C ATOM 929 O ARG A 67 -4.587 4.384 -13.883 1.00 0.00 O ATOM 930 CB ARG A 67 -4.759 2.239 -15.924 1.00 0.00 C ATOM 931 CG ARG A 67 -5.239 1.052 -16.742 1.00 0.00 C ATOM 932 CD ARG A 67 -4.145 0.008 -16.902 1.00 0.00 C ATOM 933 NE ARG A 67 -2.967 0.548 -17.576 1.00 0.00 N ATOM 934 CZ ARG A 67 -2.437 0.014 -18.671 1.00 0.00 C ATOM 935 NH1 ARG A 67 -2.978 -1.068 -19.213 1.00 0.00 N ATOM 936 NH2 ARG A 67 -1.364 0.564 -19.226 1.00 0.00 N ATOM 0 H ARG A 67 -6.842 2.965 -14.046 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.546 1.130 -14.095 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -5.276 3.136 -16.263 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -3.696 2.393 -16.112 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -6.106 0.602 -16.258 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.564 1.393 -17.725 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -3.859 -0.371 -15.921 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -4.532 -0.838 -17.470 1.00 0.00 H new ATOM 0 HE ARG A 67 -2.527 1.381 -17.184 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -3.803 -1.492 -18.789 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -2.569 -1.476 -20.054 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -0.946 1.397 -18.812 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -0.958 0.154 -20.067 1.00 0.00 H new ATOM 950 N SER A 68 -3.364 2.849 -12.783 1.00 0.00 N ATOM 951 CA SER A 68 -2.633 3.835 -11.995 1.00 0.00 C ATOM 952 C SER A 68 -1.169 3.434 -11.846 1.00 0.00 C ATOM 953 O SER A 68 -0.836 2.249 -11.821 1.00 0.00 O ATOM 954 CB SER A 68 -3.274 3.992 -10.615 1.00 0.00 C ATOM 955 OG SER A 68 -2.854 5.194 -9.992 1.00 0.00 O ATOM 0 H SER A 68 -3.103 1.881 -12.595 1.00 0.00 H new ATOM 0 HA SER A 68 -2.678 4.789 -12.520 1.00 0.00 H new ATOM 0 HB2 SER A 68 -4.360 3.989 -10.712 1.00 0.00 H new ATOM 0 HB3 SER A 68 -3.008 3.141 -9.988 1.00 0.00 H new ATOM 0 HG SER A 68 -3.279 5.272 -9.112 1.00 0.00 H new ATOM 961 N THR A 69 -0.296 4.432 -11.747 1.00 0.00 N ATOM 962 CA THR A 69 1.133 4.186 -11.601 1.00 0.00 C ATOM 963 C THR A 69 1.402 3.106 -10.559 1.00 0.00 C ATOM 964 O THR A 69 0.771 3.078 -9.502 1.00 0.00 O ATOM 965 CB THR A 69 1.886 5.468 -11.200 1.00 0.00 C ATOM 966 OG1 THR A 69 1.603 6.515 -12.135 1.00 0.00 O ATOM 967 CG2 THR A 69 3.386 5.221 -11.148 1.00 0.00 C ATOM 0 H THR A 69 -0.554 5.419 -11.765 1.00 0.00 H new ATOM 0 HA THR A 69 1.496 3.849 -12.572 1.00 0.00 H new ATOM 0 HB THR A 69 1.548 5.766 -10.207 1.00 0.00 H new ATOM 0 HG1 THR A 69 2.084 7.327 -11.872 1.00 0.00 H new ATOM 0 HG21 THR A 69 3.897 6.141 -10.863 1.00 0.00 H new ATOM 0 HG22 THR A 69 3.602 4.444 -10.415 1.00 0.00 H new ATOM 0 HG23 THR A 69 3.736 4.901 -12.129 1.00 0.00 H new ATOM 975 N CYS A 70 2.341 2.217 -10.864 1.00 0.00 N ATOM 976 CA CYS A 70 2.694 1.134 -9.954 1.00 0.00 C ATOM 977 C CYS A 70 2.953 1.668 -8.548 1.00 0.00 C ATOM 978 O CYS A 70 3.241 2.850 -8.365 1.00 0.00 O ATOM 979 CB CYS A 70 3.931 0.393 -10.465 1.00 0.00 C ATOM 980 SG CYS A 70 4.134 -1.280 -9.773 1.00 0.00 S ATOM 0 H CYS A 70 2.872 2.225 -11.735 1.00 0.00 H new ATOM 0 HA CYS A 70 1.854 0.440 -9.912 1.00 0.00 H new ATOM 0 HB2 CYS A 70 3.875 0.321 -11.551 1.00 0.00 H new ATOM 0 HB3 CYS A 70 4.817 0.982 -10.230 1.00 0.00 H new ATOM 0 HG CYS A 70 5.076 -1.904 -10.416 1.00 0.00 H new ATOM 985 N ARG A 71 2.847 0.787 -7.558 1.00 0.00 N ATOM 986 CA ARG A 71 3.068 1.169 -6.168 1.00 0.00 C ATOM 987 C ARG A 71 4.247 0.404 -5.575 1.00 0.00 C ATOM 988 O ARG A 71 4.989 0.932 -4.747 1.00 0.00 O ATOM 989 CB ARG A 71 1.809 0.909 -5.339 1.00 0.00 C ATOM 990 CG ARG A 71 1.430 -0.561 -5.252 1.00 0.00 C ATOM 991 CD ARG A 71 0.105 -0.753 -4.531 1.00 0.00 C ATOM 992 NE ARG A 71 -0.431 -2.098 -4.719 1.00 0.00 N ATOM 993 CZ ARG A 71 -1.704 -2.417 -4.515 1.00 0.00 C ATOM 994 NH1 ARG A 71 -2.568 -1.492 -4.121 1.00 0.00 N ATOM 995 NH2 ARG A 71 -2.116 -3.664 -4.708 1.00 0.00 N ATOM 0 H ARG A 71 2.610 -0.196 -7.693 1.00 0.00 H new ATOM 0 HA ARG A 71 3.298 2.234 -6.142 1.00 0.00 H new ATOM 0 HB2 ARG A 71 1.961 1.297 -4.332 1.00 0.00 H new ATOM 0 HB3 ARG A 71 0.978 1.465 -5.772 1.00 0.00 H new ATOM 0 HG2 ARG A 71 1.363 -0.981 -6.256 1.00 0.00 H new ATOM 0 HG3 ARG A 71 2.213 -1.109 -4.729 1.00 0.00 H new ATOM 0 HD2 ARG A 71 0.241 -0.563 -3.466 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -0.616 -0.021 -4.896 1.00 0.00 H new ATOM 0 HE ARG A 71 0.207 -2.833 -5.024 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -2.256 -0.532 -3.974 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -3.545 -1.740 -3.965 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -1.455 -4.378 -5.013 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -3.094 -3.908 -4.551 1.00 0.00 H new ATOM 1009 N ARG A 72 4.414 -0.842 -6.006 1.00 0.00 N ATOM 1010 CA ARG A 72 5.502 -1.680 -5.516 1.00 0.00 C ATOM 1011 C ARG A 72 6.857 -1.077 -5.876 1.00 0.00 C ATOM 1012 O ARG A 72 7.745 -0.967 -5.030 1.00 0.00 O ATOM 1013 CB ARG A 72 5.389 -3.091 -6.097 1.00 0.00 C ATOM 1014 CG ARG A 72 4.236 -3.896 -5.520 1.00 0.00 C ATOM 1015 CD ARG A 72 4.511 -4.311 -4.083 1.00 0.00 C ATOM 1016 NE ARG A 72 5.408 -5.460 -4.006 1.00 0.00 N ATOM 1017 CZ ARG A 72 5.736 -6.063 -2.869 1.00 0.00 C ATOM 1018 NH1 ARG A 72 5.242 -5.627 -1.718 1.00 0.00 N ATOM 1019 NH2 ARG A 72 6.558 -7.103 -2.881 1.00 0.00 N ATOM 0 H ARG A 72 3.810 -1.293 -6.693 1.00 0.00 H new ATOM 0 HA ARG A 72 5.425 -1.734 -4.430 1.00 0.00 H new ATOM 0 HB2 ARG A 72 5.267 -3.021 -7.178 1.00 0.00 H new ATOM 0 HB3 ARG A 72 6.321 -3.626 -5.915 1.00 0.00 H new ATOM 0 HG2 ARG A 72 3.321 -3.304 -5.560 1.00 0.00 H new ATOM 0 HG3 ARG A 72 4.069 -4.783 -6.131 1.00 0.00 H new ATOM 0 HD2 ARG A 72 4.949 -3.473 -3.541 1.00 0.00 H new ATOM 0 HD3 ARG A 72 3.570 -4.553 -3.589 1.00 0.00 H new ATOM 0 HE ARG A 72 5.805 -5.820 -4.874 1.00 0.00 H new ATOM 0 HH11 ARG A 72 4.609 -4.827 -1.705 1.00 0.00 H new ATOM 0 HH12 ARG A 72 5.495 -6.091 -0.846 1.00 0.00 H new ATOM 0 HH21 ARG A 72 6.940 -7.441 -3.764 1.00 0.00 H new ATOM 0 HH22 ARG A 72 6.809 -7.565 -2.007 1.00 0.00 H new ATOM 1033 N CYS A 73 7.009 -0.688 -7.138 1.00 0.00 N ATOM 1034 CA CYS A 73 8.255 -0.098 -7.611 1.00 0.00 C ATOM 1035 C CYS A 73 8.191 1.426 -7.556 1.00 0.00 C ATOM 1036 O CYS A 73 9.172 2.087 -7.222 1.00 0.00 O ATOM 1037 CB CYS A 73 8.549 -0.555 -9.042 1.00 0.00 C ATOM 1038 SG CYS A 73 7.251 -0.118 -10.243 1.00 0.00 S ATOM 0 H CYS A 73 6.284 -0.771 -7.851 1.00 0.00 H new ATOM 0 HA CYS A 73 9.059 -0.435 -6.956 1.00 0.00 H new ATOM 0 HB2 CYS A 73 9.492 -0.115 -9.366 1.00 0.00 H new ATOM 0 HB3 CYS A 73 8.684 -1.637 -9.046 1.00 0.00 H new ATOM 0 HG CYS A 73 6.092 -0.480 -9.780 1.00 0.00 H new ATOM 1043 N GLY A 74 7.026 1.976 -7.885 1.00 0.00 N ATOM 1044 CA GLY A 74 6.854 3.417 -7.866 1.00 0.00 C ATOM 1045 C GLY A 74 7.001 4.036 -9.242 1.00 0.00 C ATOM 1046 O GLY A 74 7.387 5.197 -9.369 1.00 0.00 O ATOM 0 H GLY A 74 6.198 1.449 -8.164 1.00 0.00 H new ATOM 0 HA2 GLY A 74 5.869 3.657 -7.466 1.00 0.00 H new ATOM 0 HA3 GLY A 74 7.588 3.859 -7.192 1.00 0.00 H new ATOM 1050 N GLY A 75 6.693 3.258 -10.275 1.00 0.00 N ATOM 1051 CA GLY A 75 6.801 3.754 -11.635 1.00 0.00 C ATOM 1052 C GLY A 75 8.227 3.730 -12.150 1.00 0.00 C ATOM 1053 O GLY A 75 8.651 4.637 -12.865 1.00 0.00 O ATOM 0 H GLY A 75 6.371 2.294 -10.195 1.00 0.00 H new ATOM 0 HA2 GLY A 75 6.172 3.151 -12.289 1.00 0.00 H new ATOM 0 HA3 GLY A 75 6.420 4.774 -11.678 1.00 0.00 H new ATOM 1057 N ARG A 76 8.968 2.689 -11.784 1.00 0.00 N ATOM 1058 CA ARG A 76 10.355 2.552 -12.211 1.00 0.00 C ATOM 1059 C ARG A 76 10.556 1.261 -13.000 1.00 0.00 C ATOM 1060 O ARG A 76 11.281 1.235 -13.993 1.00 0.00 O ATOM 1061 CB ARG A 76 11.289 2.572 -10.999 1.00 0.00 C ATOM 1062 CG ARG A 76 12.711 2.139 -11.318 1.00 0.00 C ATOM 1063 CD ARG A 76 13.711 2.762 -10.357 1.00 0.00 C ATOM 1064 NE ARG A 76 13.947 4.173 -10.650 1.00 0.00 N ATOM 1065 CZ ARG A 76 13.314 5.166 -10.036 1.00 0.00 C ATOM 1066 NH1 ARG A 76 12.411 4.904 -9.100 1.00 0.00 N ATOM 1067 NH2 ARG A 76 13.583 6.425 -10.357 1.00 0.00 N ATOM 0 H ARG A 76 8.631 1.929 -11.193 1.00 0.00 H new ATOM 0 HA ARG A 76 10.594 3.395 -12.859 1.00 0.00 H new ATOM 0 HB2 ARG A 76 11.310 3.580 -10.584 1.00 0.00 H new ATOM 0 HB3 ARG A 76 10.883 1.917 -10.228 1.00 0.00 H new ATOM 0 HG2 ARG A 76 12.782 1.053 -11.265 1.00 0.00 H new ATOM 0 HG3 ARG A 76 12.959 2.426 -12.340 1.00 0.00 H new ATOM 0 HD2 ARG A 76 13.344 2.661 -9.336 1.00 0.00 H new ATOM 0 HD3 ARG A 76 14.654 2.218 -10.412 1.00 0.00 H new ATOM 0 HE ARG A 76 14.635 4.409 -11.365 1.00 0.00 H new ATOM 0 HH11 ARG A 76 12.201 3.938 -8.850 1.00 0.00 H new ATOM 0 HH12 ARG A 76 11.927 5.669 -8.630 1.00 0.00 H new ATOM 0 HH21 ARG A 76 14.277 6.631 -11.076 1.00 0.00 H new ATOM 0 HH22 ARG A 76 13.096 7.187 -9.885 1.00 0.00 H new ATOM 1081 N GLY A 77 9.908 0.191 -12.548 1.00 0.00 N ATOM 1082 CA GLY A 77 10.029 -1.089 -13.223 1.00 0.00 C ATOM 1083 C GLY A 77 10.621 -2.161 -12.330 1.00 0.00 C ATOM 1084 O GLY A 77 10.550 -3.349 -12.644 1.00 0.00 O ATOM 0 H GLY A 77 9.302 0.188 -11.727 1.00 0.00 H new ATOM 0 HA2 GLY A 77 9.046 -1.409 -13.567 1.00 0.00 H new ATOM 0 HA3 GLY A 77 10.654 -0.972 -14.108 1.00 0.00 H new ATOM 1088 N SER A 78 11.209 -1.742 -11.214 1.00 0.00 N ATOM 1089 CA SER A 78 11.821 -2.675 -10.275 1.00 0.00 C ATOM 1090 C SER A 78 11.844 -2.091 -8.866 1.00 0.00 C ATOM 1091 O SER A 78 11.663 -0.887 -8.678 1.00 0.00 O ATOM 1092 CB SER A 78 13.244 -3.019 -10.720 1.00 0.00 C ATOM 1093 OG SER A 78 13.238 -3.719 -11.952 1.00 0.00 O ATOM 0 H SER A 78 11.275 -0.762 -10.938 1.00 0.00 H new ATOM 0 HA SER A 78 11.222 -3.585 -10.262 1.00 0.00 H new ATOM 0 HB2 SER A 78 13.828 -2.104 -10.821 1.00 0.00 H new ATOM 0 HB3 SER A 78 13.731 -3.625 -9.956 1.00 0.00 H new ATOM 0 HG SER A 78 14.159 -3.926 -12.215 1.00 0.00 H new ATOM 1099 N ILE A 79 12.068 -2.952 -7.879 1.00 0.00 N ATOM 1100 CA ILE A 79 12.115 -2.522 -6.487 1.00 0.00 C ATOM 1101 C ILE A 79 13.550 -2.263 -6.041 1.00 0.00 C ATOM 1102 O ILE A 79 14.395 -3.158 -6.080 1.00 0.00 O ATOM 1103 CB ILE A 79 11.481 -3.569 -5.553 1.00 0.00 C ATOM 1104 CG1 ILE A 79 10.038 -3.855 -5.976 1.00 0.00 C ATOM 1105 CG2 ILE A 79 11.530 -3.090 -4.109 1.00 0.00 C ATOM 1106 CD1 ILE A 79 9.912 -5.000 -6.958 1.00 0.00 C ATOM 0 H ILE A 79 12.220 -3.951 -8.017 1.00 0.00 H new ATOM 0 HA ILE A 79 11.543 -1.596 -6.423 1.00 0.00 H new ATOM 0 HB ILE A 79 12.052 -4.494 -5.628 1.00 0.00 H new ATOM 0 HG12 ILE A 79 9.446 -4.081 -5.089 1.00 0.00 H new ATOM 0 HG13 ILE A 79 9.614 -2.956 -6.422 1.00 0.00 H new ATOM 0 HG21 ILE A 79 11.078 -3.841 -3.461 1.00 0.00 H new ATOM 0 HG22 ILE A 79 12.567 -2.932 -3.813 1.00 0.00 H new ATOM 0 HG23 ILE A 79 10.980 -2.153 -4.017 1.00 0.00 H new ATOM 0 HD11 ILE A 79 8.863 -5.146 -7.214 1.00 0.00 H new ATOM 0 HD12 ILE A 79 10.477 -4.769 -7.861 1.00 0.00 H new ATOM 0 HD13 ILE A 79 10.306 -5.911 -6.507 1.00 0.00 H new ATOM 1118 N ILE A 80 13.818 -1.033 -5.615 1.00 0.00 N ATOM 1119 CA ILE A 80 15.150 -0.656 -5.158 1.00 0.00 C ATOM 1120 C ILE A 80 15.363 -1.049 -3.700 1.00 0.00 C ATOM 1121 O ILE A 80 14.951 -0.332 -2.788 1.00 0.00 O ATOM 1122 CB ILE A 80 15.391 0.857 -5.311 1.00 0.00 C ATOM 1123 CG1 ILE A 80 15.369 1.253 -6.789 1.00 0.00 C ATOM 1124 CG2 ILE A 80 16.714 1.250 -4.671 1.00 0.00 C ATOM 1125 CD1 ILE A 80 15.206 2.739 -7.014 1.00 0.00 C ATOM 0 H ILE A 80 13.130 -0.281 -5.577 1.00 0.00 H new ATOM 0 HA ILE A 80 15.862 -1.194 -5.784 1.00 0.00 H new ATOM 0 HB ILE A 80 14.590 1.391 -4.800 1.00 0.00 H new ATOM 0 HG12 ILE A 80 16.295 0.922 -7.259 1.00 0.00 H new ATOM 0 HG13 ILE A 80 14.554 0.727 -7.286 1.00 0.00 H new ATOM 0 HG21 ILE A 80 16.870 2.322 -4.787 1.00 0.00 H new ATOM 0 HG22 ILE A 80 16.694 0.999 -3.610 1.00 0.00 H new ATOM 0 HG23 ILE A 80 17.527 0.710 -5.156 1.00 0.00 H new ATOM 0 HD11 ILE A 80 15.199 2.946 -8.084 1.00 0.00 H new ATOM 0 HD12 ILE A 80 14.266 3.073 -6.574 1.00 0.00 H new ATOM 0 HD13 ILE A 80 16.035 3.271 -6.547 1.00 0.00 H new ATOM 1137 N ILE A 81 16.009 -2.190 -3.489 1.00 0.00 N ATOM 1138 CA ILE A 81 16.279 -2.677 -2.141 1.00 0.00 C ATOM 1139 C ILE A 81 16.930 -1.595 -1.287 1.00 0.00 C ATOM 1140 O ILE A 81 16.738 -1.549 -0.072 1.00 0.00 O ATOM 1141 CB ILE A 81 17.192 -3.917 -2.163 1.00 0.00 C ATOM 1142 CG1 ILE A 81 16.490 -5.082 -2.863 1.00 0.00 C ATOM 1143 CG2 ILE A 81 17.591 -4.305 -0.747 1.00 0.00 C ATOM 1144 CD1 ILE A 81 16.725 -5.120 -4.357 1.00 0.00 C ATOM 0 H ILE A 81 16.355 -2.795 -4.234 1.00 0.00 H new ATOM 0 HA ILE A 81 15.318 -2.952 -1.706 1.00 0.00 H new ATOM 0 HB ILE A 81 18.096 -3.675 -2.721 1.00 0.00 H new ATOM 0 HG12 ILE A 81 16.835 -6.019 -2.425 1.00 0.00 H new ATOM 0 HG13 ILE A 81 15.419 -5.017 -2.674 1.00 0.00 H new ATOM 0 HG21 ILE A 81 18.236 -5.183 -0.778 1.00 0.00 H new ATOM 0 HG22 ILE A 81 18.126 -3.478 -0.280 1.00 0.00 H new ATOM 0 HG23 ILE A 81 16.697 -4.532 -0.166 1.00 0.00 H new ATOM 0 HD11 ILE A 81 16.198 -5.972 -4.787 1.00 0.00 H new ATOM 0 HD12 ILE A 81 16.355 -4.199 -4.807 1.00 0.00 H new ATOM 0 HD13 ILE A 81 17.792 -5.217 -4.555 1.00 0.00 H new ATOM 1156 N SER A 82 17.701 -0.723 -1.931 1.00 0.00 N ATOM 1157 CA SER A 82 18.383 0.358 -1.229 1.00 0.00 C ATOM 1158 C SER A 82 18.286 1.662 -2.016 1.00 0.00 C ATOM 1159 O SER A 82 18.943 1.849 -3.040 1.00 0.00 O ATOM 1160 CB SER A 82 19.851 -0.002 -0.997 1.00 0.00 C ATOM 1161 OG SER A 82 20.344 0.603 0.186 1.00 0.00 O ATOM 0 H SER A 82 17.868 -0.744 -2.937 1.00 0.00 H new ATOM 0 HA SER A 82 17.894 0.497 -0.265 1.00 0.00 H new ATOM 0 HB2 SER A 82 19.956 -1.085 -0.927 1.00 0.00 H new ATOM 0 HB3 SER A 82 20.447 0.321 -1.850 1.00 0.00 H new ATOM 0 HG SER A 82 21.284 0.356 0.313 1.00 0.00 H new ATOM 1167 N PRO A 83 17.445 2.586 -1.527 1.00 0.00 N ATOM 1168 CA PRO A 83 17.241 3.888 -2.168 1.00 0.00 C ATOM 1169 C PRO A 83 18.463 4.793 -2.044 1.00 0.00 C ATOM 1170 O PRO A 83 19.040 4.929 -0.965 1.00 0.00 O ATOM 1171 CB PRO A 83 16.057 4.480 -1.399 1.00 0.00 C ATOM 1172 CG PRO A 83 16.101 3.816 -0.066 1.00 0.00 C ATOM 1173 CD PRO A 83 16.629 2.430 -0.312 1.00 0.00 C ATOM 0 HA PRO A 83 17.066 3.792 -3.240 1.00 0.00 H new ATOM 0 HB2 PRO A 83 16.147 5.562 -1.305 1.00 0.00 H new ATOM 0 HB3 PRO A 83 15.114 4.282 -1.909 1.00 0.00 H new ATOM 0 HG2 PRO A 83 16.746 4.363 0.622 1.00 0.00 H new ATOM 0 HG3 PRO A 83 15.110 3.782 0.386 1.00 0.00 H new ATOM 0 HD2 PRO A 83 17.224 2.072 0.528 1.00 0.00 H new ATOM 0 HD3 PRO A 83 15.822 1.713 -0.460 1.00 0.00 H new ATOM 1181 N CYS A 84 18.852 5.409 -3.155 1.00 0.00 N ATOM 1182 CA CYS A 84 20.005 6.301 -3.171 1.00 0.00 C ATOM 1183 C CYS A 84 20.111 7.078 -1.862 1.00 0.00 C ATOM 1184 O CYS A 84 19.105 7.350 -1.206 1.00 0.00 O ATOM 1185 CB CYS A 84 19.907 7.274 -4.348 1.00 0.00 C ATOM 1186 SG CYS A 84 21.454 8.167 -4.705 1.00 0.00 S ATOM 0 H CYS A 84 18.385 5.307 -4.056 1.00 0.00 H new ATOM 0 HA CYS A 84 20.902 5.692 -3.285 1.00 0.00 H new ATOM 0 HB2 CYS A 84 19.605 6.722 -5.238 1.00 0.00 H new ATOM 0 HB3 CYS A 84 19.120 8.000 -4.141 1.00 0.00 H new ATOM 0 HG CYS A 84 21.472 8.521 -5.956 1.00 0.00 H new ATOM 1191 N VAL A 85 21.336 7.432 -1.488 1.00 0.00 N ATOM 1192 CA VAL A 85 21.574 8.179 -0.258 1.00 0.00 C ATOM 1193 C VAL A 85 21.873 9.644 -0.554 1.00 0.00 C ATOM 1194 O VAL A 85 22.165 10.425 0.352 1.00 0.00 O ATOM 1195 CB VAL A 85 22.744 7.580 0.545 1.00 0.00 C ATOM 1196 CG1 VAL A 85 22.540 6.087 0.752 1.00 0.00 C ATOM 1197 CG2 VAL A 85 24.066 7.854 -0.156 1.00 0.00 C ATOM 0 H VAL A 85 22.179 7.214 -2.019 1.00 0.00 H new ATOM 0 HA VAL A 85 20.662 8.110 0.336 1.00 0.00 H new ATOM 0 HB VAL A 85 22.773 8.058 1.524 1.00 0.00 H new ATOM 0 HG11 VAL A 85 23.376 5.681 1.321 1.00 0.00 H new ATOM 0 HG12 VAL A 85 21.613 5.919 1.300 1.00 0.00 H new ATOM 0 HG13 VAL A 85 22.485 5.590 -0.216 1.00 0.00 H new ATOM 0 HG21 VAL A 85 24.882 7.424 0.425 1.00 0.00 H new ATOM 0 HG22 VAL A 85 24.051 7.405 -1.149 1.00 0.00 H new ATOM 0 HG23 VAL A 85 24.213 8.930 -0.247 1.00 0.00 H new ATOM 1207 N VAL A 86 21.797 10.012 -1.830 1.00 0.00 N ATOM 1208 CA VAL A 86 22.058 11.385 -2.246 1.00 0.00 C ATOM 1209 C VAL A 86 20.760 12.118 -2.565 1.00 0.00 C ATOM 1210 O VAL A 86 20.461 13.158 -1.977 1.00 0.00 O ATOM 1211 CB VAL A 86 22.978 11.432 -3.481 1.00 0.00 C ATOM 1212 CG1 VAL A 86 22.596 12.592 -4.387 1.00 0.00 C ATOM 1213 CG2 VAL A 86 24.435 11.534 -3.055 1.00 0.00 C ATOM 0 H VAL A 86 21.557 9.379 -2.593 1.00 0.00 H new ATOM 0 HA VAL A 86 22.556 11.880 -1.412 1.00 0.00 H new ATOM 0 HB VAL A 86 22.851 10.507 -4.043 1.00 0.00 H new ATOM 0 HG11 VAL A 86 23.256 12.609 -5.254 1.00 0.00 H new ATOM 0 HG12 VAL A 86 21.565 12.470 -4.719 1.00 0.00 H new ATOM 0 HG13 VAL A 86 22.692 13.529 -3.839 1.00 0.00 H new ATOM 0 HG21 VAL A 86 25.071 11.566 -3.939 1.00 0.00 H new ATOM 0 HG22 VAL A 86 24.580 12.442 -2.470 1.00 0.00 H new ATOM 0 HG23 VAL A 86 24.699 10.667 -2.450 1.00 0.00 H new ATOM 1223 N CYS A 87 19.991 11.570 -3.500 1.00 0.00 N ATOM 1224 CA CYS A 87 18.724 12.171 -3.898 1.00 0.00 C ATOM 1225 C CYS A 87 17.552 11.466 -3.222 1.00 0.00 C ATOM 1226 O CYS A 87 16.418 11.944 -3.267 1.00 0.00 O ATOM 1227 CB CYS A 87 18.563 12.111 -5.418 1.00 0.00 C ATOM 1228 SG CYS A 87 18.500 10.420 -6.093 1.00 0.00 S ATOM 0 H CYS A 87 20.224 10.710 -3.996 1.00 0.00 H new ATOM 0 HA CYS A 87 18.729 13.214 -3.581 1.00 0.00 H new ATOM 0 HB2 CYS A 87 17.650 12.636 -5.697 1.00 0.00 H new ATOM 0 HB3 CYS A 87 19.392 12.645 -5.882 1.00 0.00 H new ATOM 0 HG CYS A 87 19.558 10.202 -6.816 1.00 0.00 H new ATOM 1233 N ARG A 88 17.833 10.328 -2.597 1.00 0.00 N ATOM 1234 CA ARG A 88 16.803 9.557 -1.913 1.00 0.00 C ATOM 1235 C ARG A 88 15.770 9.030 -2.905 1.00 0.00 C ATOM 1236 O ARG A 88 14.565 9.174 -2.698 1.00 0.00 O ATOM 1237 CB ARG A 88 16.114 10.415 -0.851 1.00 0.00 C ATOM 1238 CG ARG A 88 17.076 11.037 0.148 1.00 0.00 C ATOM 1239 CD ARG A 88 17.712 9.982 1.040 1.00 0.00 C ATOM 1240 NE ARG A 88 16.794 9.517 2.077 1.00 0.00 N ATOM 1241 CZ ARG A 88 17.193 8.961 3.215 1.00 0.00 C ATOM 1242 NH1 ARG A 88 18.486 8.802 3.463 1.00 0.00 N ATOM 1243 NH2 ARG A 88 16.297 8.563 4.110 1.00 0.00 N ATOM 0 H ARG A 88 18.766 9.919 -2.550 1.00 0.00 H new ATOM 0 HA ARG A 88 17.283 8.707 -1.428 1.00 0.00 H new ATOM 0 HB2 ARG A 88 15.553 11.209 -1.345 1.00 0.00 H new ATOM 0 HB3 ARG A 88 15.391 9.801 -0.313 1.00 0.00 H new ATOM 0 HG2 ARG A 88 17.855 11.581 -0.386 1.00 0.00 H new ATOM 0 HG3 ARG A 88 16.544 11.763 0.763 1.00 0.00 H new ATOM 0 HD2 ARG A 88 18.030 9.136 0.431 1.00 0.00 H new ATOM 0 HD3 ARG A 88 18.607 10.393 1.506 1.00 0.00 H new ATOM 0 HE ARG A 88 15.792 9.625 1.918 1.00 0.00 H new ATOM 0 HH11 ARG A 88 19.178 9.107 2.779 1.00 0.00 H new ATOM 0 HH12 ARG A 88 18.789 8.375 4.338 1.00 0.00 H new ATOM 0 HH21 ARG A 88 15.302 8.684 3.924 1.00 0.00 H new ATOM 0 HH22 ARG A 88 16.604 8.136 4.984 1.00 0.00 H new ATOM 1257 N GLY A 89 16.250 8.420 -3.984 1.00 0.00 N ATOM 1258 CA GLY A 89 15.355 7.882 -4.992 1.00 0.00 C ATOM 1259 C GLY A 89 14.481 8.949 -5.621 1.00 0.00 C ATOM 1260 O GLY A 89 13.282 8.747 -5.806 1.00 0.00 O ATOM 0 H GLY A 89 17.243 8.289 -4.178 1.00 0.00 H new ATOM 0 HA2 GLY A 89 15.941 7.392 -5.770 1.00 0.00 H new ATOM 0 HA3 GLY A 89 14.722 7.118 -4.541 1.00 0.00 H new ATOM 1264 N ALA A 90 15.083 10.088 -5.947 1.00 0.00 N ATOM 1265 CA ALA A 90 14.351 11.190 -6.558 1.00 0.00 C ATOM 1266 C ALA A 90 14.682 11.313 -8.042 1.00 0.00 C ATOM 1267 O ALA A 90 13.831 11.686 -8.849 1.00 0.00 O ATOM 1268 CB ALA A 90 14.661 12.494 -5.837 1.00 0.00 C ATOM 0 H ALA A 90 16.075 10.271 -5.798 1.00 0.00 H new ATOM 0 HA ALA A 90 13.285 10.981 -6.466 1.00 0.00 H new ATOM 0 HB1 ALA A 90 14.107 13.309 -6.304 1.00 0.00 H new ATOM 0 HB2 ALA A 90 14.368 12.410 -4.790 1.00 0.00 H new ATOM 0 HB3 ALA A 90 15.730 12.699 -5.899 1.00 0.00 H new ATOM 1274 N GLY A 91 15.925 10.998 -8.395 1.00 0.00 N ATOM 1275 CA GLY A 91 16.346 11.081 -9.781 1.00 0.00 C ATOM 1276 C GLY A 91 17.183 12.313 -10.060 1.00 0.00 C ATOM 1277 O GLY A 91 17.911 12.364 -11.051 1.00 0.00 O ATOM 0 H GLY A 91 16.647 10.687 -7.746 1.00 0.00 H new ATOM 0 HA2 GLY A 91 16.920 10.190 -10.037 1.00 0.00 H new ATOM 0 HA3 GLY A 91 15.466 11.090 -10.425 1.00 0.00 H new ATOM 1281 N GLN A 92 17.078 13.308 -9.185 1.00 0.00 N ATOM 1282 CA GLN A 92 17.831 14.547 -9.345 1.00 0.00 C ATOM 1283 C GLN A 92 18.449 14.983 -8.020 1.00 0.00 C ATOM 1284 O GLN A 92 18.001 14.572 -6.950 1.00 0.00 O ATOM 1285 CB GLN A 92 16.924 15.653 -9.887 1.00 0.00 C ATOM 1286 CG GLN A 92 16.371 15.363 -11.273 1.00 0.00 C ATOM 1287 CD GLN A 92 15.148 16.196 -11.600 1.00 0.00 C ATOM 1288 OE1 GLN A 92 14.948 17.274 -11.039 1.00 0.00 O ATOM 1289 NE2 GLN A 92 14.320 15.700 -12.512 1.00 0.00 N ATOM 0 H GLN A 92 16.480 13.281 -8.359 1.00 0.00 H new ATOM 0 HA GLN A 92 18.635 14.365 -10.058 1.00 0.00 H new ATOM 0 HB2 GLN A 92 16.093 15.800 -9.197 1.00 0.00 H new ATOM 0 HB3 GLN A 92 17.483 16.588 -9.917 1.00 0.00 H new ATOM 0 HG2 GLN A 92 17.145 15.554 -12.016 1.00 0.00 H new ATOM 0 HG3 GLN A 92 16.115 14.306 -11.344 1.00 0.00 H new ATOM 0 HE21 GLN A 92 14.524 14.803 -12.952 1.00 0.00 H new ATOM 0 HE22 GLN A 92 13.480 16.216 -12.772 1.00 0.00 H new ATOM 1298 N ALA A 93 19.480 15.817 -8.101 1.00 0.00 N ATOM 1299 CA ALA A 93 20.158 16.310 -6.908 1.00 0.00 C ATOM 1300 C ALA A 93 20.753 17.694 -7.147 1.00 0.00 C ATOM 1301 O ALA A 93 20.743 18.200 -8.269 1.00 0.00 O ATOM 1302 CB ALA A 93 21.244 15.335 -6.477 1.00 0.00 C ATOM 0 H ALA A 93 19.864 16.165 -8.979 1.00 0.00 H new ATOM 0 HA ALA A 93 19.421 16.393 -6.110 1.00 0.00 H new ATOM 0 HB1 ALA A 93 21.742 15.716 -5.585 1.00 0.00 H new ATOM 0 HB2 ALA A 93 20.796 14.366 -6.257 1.00 0.00 H new ATOM 0 HB3 ALA A 93 21.973 15.224 -7.280 1.00 0.00 H new ATOM 1308 N LYS A 94 21.270 18.302 -6.085 1.00 0.00 N ATOM 1309 CA LYS A 94 21.870 19.628 -6.178 1.00 0.00 C ATOM 1310 C LYS A 94 23.337 19.534 -6.586 1.00 0.00 C ATOM 1311 O LYS A 94 24.183 19.115 -5.797 1.00 0.00 O ATOM 1312 CB LYS A 94 21.747 20.361 -4.840 1.00 0.00 C ATOM 1313 CG LYS A 94 22.380 19.615 -3.678 1.00 0.00 C ATOM 1314 CD LYS A 94 21.971 20.215 -2.343 1.00 0.00 C ATOM 1315 CE LYS A 94 20.733 19.533 -1.781 1.00 0.00 C ATOM 1316 NZ LYS A 94 19.482 20.228 -2.191 1.00 0.00 N ATOM 0 H LYS A 94 21.286 17.897 -5.149 1.00 0.00 H new ATOM 0 HA LYS A 94 21.334 20.189 -6.943 1.00 0.00 H new ATOM 0 HB2 LYS A 94 22.214 21.342 -4.928 1.00 0.00 H new ATOM 0 HB3 LYS A 94 20.692 20.528 -4.622 1.00 0.00 H new ATOM 0 HG2 LYS A 94 22.084 18.566 -3.713 1.00 0.00 H new ATOM 0 HG3 LYS A 94 23.465 19.643 -3.774 1.00 0.00 H new ATOM 0 HD2 LYS A 94 22.793 20.121 -1.634 1.00 0.00 H new ATOM 0 HD3 LYS A 94 21.776 21.280 -2.466 1.00 0.00 H new ATOM 0 HE2 LYS A 94 20.702 18.498 -2.122 1.00 0.00 H new ATOM 0 HE3 LYS A 94 20.795 19.508 -0.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 18.719 19.992 -1.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 19.639 21.256 -2.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 19.213 19.922 -3.148 1.00 0.00 H new