USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 430 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 49 CYS SG : rot -160:sc= -2.65! USER MOD Set 1.2: A 52 CYS SG : rot 137:sc= 0.624 USER MOD Set 1.3: A 55 TYR OH : rot 180:sc= 0.128 USER MOD Set 1.4: A 67 HIS : no HE2:sc= -16.2! C(o=-18!,f=-19!) USER MOD Set 1.5: A 70 HIS : no HE2:sc= -0.402 X(o=-18,f=-19) USER MOD Set 2.1: A 34 CYS SG : rot 140:sc= -1.46 USER MOD Set 2.2: A 37 CYS SG : rot -64:sc= -0.711! USER MOD Set 2.3: A 58 CYS SG : rot -128:sc= 1.06 USER MOD Set 2.4: A 61 CYS SG : rot 151:sc= -0.755 USER MOD Set 3.1: A 47 TYR OH : rot 128:sc= 0.0734 USER MOD Set 3.2: A 59 GLN : amide:sc= 0.498 X(o=0.57,f=0.073) USER MOD Set 4.1: A 35 ASN :FLIP amide:sc= -2.91! C(o=-14!,f=-11!) USER MOD Set 4.2: A 56 HIS : no HD1:sc= -8.2! C(o=-11!,f=-14!) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ -160:sc= -0.0328 (180deg=-0.273) USER MOD Single : A 46 CYS SG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.907 USER MOD Single : A 64 SER OG : rot 95:sc= 0.0599 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 CYS SG : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 80 GLN : amide:sc= -2.59 K(o=-2.6,f=-3.4!) USER MOD Single : A 81 LYS NZ :NH3+ -164:sc=-0.00547 (180deg=-0.142) USER MOD Single : A 84 SER OG : rot 41:sc= 1.06 USER MOD ----------------------------------------------------------------- ATOM 426 N LEU A 30 5.085 11.135 9.924 1.00 0.00 N ATOM 427 CA LEU A 30 6.182 10.172 9.935 1.00 0.00 C ATOM 428 C LEU A 30 5.651 8.742 9.930 1.00 0.00 C ATOM 429 O LEU A 30 6.174 7.877 9.229 1.00 0.00 O ATOM 430 CB LEU A 30 7.070 10.395 11.160 1.00 0.00 C ATOM 431 CG LEU A 30 7.693 11.785 11.293 1.00 0.00 C ATOM 432 CD1 LEU A 30 7.960 12.113 12.754 1.00 0.00 C ATOM 433 CD2 LEU A 30 8.977 11.874 10.482 1.00 0.00 C ATOM 0 HA LEU A 30 6.775 10.323 9.033 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.478 10.197 12.054 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.874 9.659 11.140 1.00 0.00 H new ATOM 0 HG LEU A 30 6.987 12.517 10.900 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.403 13.106 12.829 1.00 0.00 H new ATOM 0 HD12 LEU A 30 7.022 12.092 13.309 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.646 11.377 13.173 1.00 0.00 H new ATOM 0 HD21 LEU A 30 9.406 12.870 10.589 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.688 11.132 10.844 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.758 11.684 9.431 1.00 0.00 H new ATOM 445 N GLY A 31 4.607 8.502 10.717 1.00 0.00 N ATOM 446 CA GLY A 31 4.021 7.176 10.788 1.00 0.00 C ATOM 447 C GLY A 31 5.048 6.077 10.596 1.00 0.00 C ATOM 448 O GLY A 31 5.948 5.910 11.419 1.00 0.00 O ATOM 0 H GLY A 31 4.156 9.202 11.307 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.534 7.049 11.755 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.247 7.083 10.026 1.00 0.00 H new ATOM 452 N ILE A 32 4.912 5.326 9.508 1.00 0.00 N ATOM 453 CA ILE A 32 5.835 4.238 9.212 1.00 0.00 C ATOM 454 C ILE A 32 6.116 4.147 7.716 1.00 0.00 C ATOM 455 O ILE A 32 5.219 4.273 6.882 1.00 0.00 O ATOM 456 CB ILE A 32 5.287 2.885 9.703 1.00 0.00 C ATOM 457 CG1 ILE A 32 4.912 2.969 11.184 1.00 0.00 C ATOM 458 CG2 ILE A 32 6.311 1.783 9.472 1.00 0.00 C ATOM 459 CD1 ILE A 32 3.837 1.987 11.592 1.00 0.00 C ATOM 0 H ILE A 32 4.172 5.451 8.818 1.00 0.00 H new ATOM 0 HA ILE A 32 6.762 4.459 9.741 1.00 0.00 H new ATOM 0 HB ILE A 32 4.389 2.645 9.133 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.803 2.791 11.787 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.573 3.980 11.408 1.00 0.00 H new ATOM 0 HG21 ILE A 32 5.909 0.833 9.824 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.534 1.710 8.407 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.225 2.015 10.019 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.622 2.103 12.654 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.932 2.178 11.016 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.181 0.971 11.401 1.00 0.00 H new ATOM 471 N PRO A 33 7.391 3.921 7.366 1.00 0.00 N ATOM 472 CA PRO A 33 7.820 3.806 5.968 1.00 0.00 C ATOM 473 C PRO A 33 7.310 2.529 5.309 1.00 0.00 C ATOM 474 O PRO A 33 6.782 1.640 5.979 1.00 0.00 O ATOM 475 CB PRO A 33 9.347 3.784 6.067 1.00 0.00 C ATOM 476 CG PRO A 33 9.631 3.264 7.434 1.00 0.00 C ATOM 477 CD PRO A 33 8.512 3.761 8.306 1.00 0.00 C ATOM 0 HA PRO A 33 7.431 4.618 5.353 1.00 0.00 H new ATOM 0 HB2 PRO A 33 9.784 3.143 5.301 1.00 0.00 H new ATOM 0 HB3 PRO A 33 9.767 4.780 5.927 1.00 0.00 H new ATOM 0 HG2 PRO A 33 9.673 2.175 7.436 1.00 0.00 H new ATOM 0 HG3 PRO A 33 10.595 3.621 7.795 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.274 3.051 9.098 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.768 4.704 8.790 1.00 0.00 H new ATOM 485 N CYS A 34 7.471 2.443 3.993 1.00 0.00 N ATOM 486 CA CYS A 34 7.027 1.274 3.243 1.00 0.00 C ATOM 487 C CYS A 34 8.085 0.175 3.273 1.00 0.00 C ATOM 488 O CYS A 34 9.268 0.443 3.473 1.00 0.00 O ATOM 489 CB CYS A 34 6.717 1.660 1.795 1.00 0.00 C ATOM 490 SG CYS A 34 5.775 0.400 0.876 1.00 0.00 S ATOM 0 H CYS A 34 7.906 3.169 3.424 1.00 0.00 H new ATOM 0 HA CYS A 34 6.120 0.894 3.713 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.154 2.594 1.791 1.00 0.00 H new ATOM 0 HB3 CYS A 34 7.654 1.851 1.272 1.00 0.00 H new ATOM 0 HG CYS A 34 4.881 0.983 0.133 1.00 0.00 H new ATOM 495 N ASN A 35 7.648 -1.064 3.072 1.00 0.00 N ATOM 496 CA ASN A 35 8.556 -2.205 3.076 1.00 0.00 C ATOM 497 C ASN A 35 8.973 -2.574 1.656 1.00 0.00 C ATOM 498 O ASN A 35 10.076 -3.071 1.431 1.00 0.00 O ATOM 499 CB ASN A 35 7.896 -3.407 3.754 1.00 0.00 C ATOM 500 CG ASN A 35 8.178 -3.459 5.243 1.00 0.00 C ATOM 501 OD1 ASN A 35 7.740 -2.433 5.964 1.00 0.00 O flip ATOM 502 ND2 ASN A 35 8.781 -4.410 5.740 1.00 0.00 N flip ATOM 0 H ASN A 35 6.671 -1.303 2.904 1.00 0.00 H new ATOM 0 HA ASN A 35 9.448 -1.925 3.636 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.819 -3.365 3.592 1.00 0.00 H new ATOM 0 HB3 ASN A 35 8.253 -4.325 3.287 1.00 0.00 H new ATOM 0 HD21 ASN A 35 9.100 -5.177 5.148 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.962 -4.431 6.744 1.00 0.00 H new ATOM 509 N ASN A 36 8.084 -2.325 0.700 1.00 0.00 N ATOM 510 CA ASN A 36 8.359 -2.631 -0.699 1.00 0.00 C ATOM 511 C ASN A 36 9.153 -1.506 -1.355 1.00 0.00 C ATOM 512 O ASN A 36 10.355 -1.633 -1.588 1.00 0.00 O ATOM 513 CB ASN A 36 7.051 -2.859 -1.460 1.00 0.00 C ATOM 514 CG ASN A 36 7.259 -3.629 -2.749 1.00 0.00 C ATOM 515 OD1 ASN A 36 7.177 -4.857 -2.772 1.00 0.00 O ATOM 516 ND2 ASN A 36 7.530 -2.909 -3.831 1.00 0.00 N ATOM 0 H ASN A 36 7.167 -1.912 0.869 1.00 0.00 H new ATOM 0 HA ASN A 36 8.956 -3.542 -0.736 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.354 -3.403 -0.823 1.00 0.00 H new ATOM 0 HB3 ASN A 36 6.592 -1.896 -1.685 1.00 0.00 H new ATOM 0 HD21 ASN A 36 7.680 -3.372 -4.727 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.588 -1.893 -3.766 1.00 0.00 H new ATOM 523 N CYS A 37 8.472 -0.404 -1.651 1.00 0.00 N ATOM 524 CA CYS A 37 9.112 0.745 -2.281 1.00 0.00 C ATOM 525 C CYS A 37 10.020 1.471 -1.292 1.00 0.00 C ATOM 526 O CYS A 37 11.008 2.095 -1.681 1.00 0.00 O ATOM 527 CB CYS A 37 8.056 1.710 -2.824 1.00 0.00 C ATOM 528 SG CYS A 37 7.227 2.703 -1.541 1.00 0.00 S ATOM 0 H CYS A 37 7.477 -0.282 -1.465 1.00 0.00 H new ATOM 0 HA CYS A 37 9.721 0.382 -3.108 1.00 0.00 H new ATOM 0 HB2 CYS A 37 8.528 2.382 -3.541 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.304 1.140 -3.369 1.00 0.00 H new ATOM 0 HG CYS A 37 6.552 1.919 -0.754 1.00 0.00 H new ATOM 533 N LYS A 38 9.678 1.386 -0.011 1.00 0.00 N ATOM 534 CA LYS A 38 10.462 2.032 1.035 1.00 0.00 C ATOM 535 C LYS A 38 10.347 3.551 0.941 1.00 0.00 C ATOM 536 O LYS A 38 11.335 4.267 1.095 1.00 0.00 O ATOM 537 CB LYS A 38 11.930 1.614 0.933 1.00 0.00 C ATOM 538 CG LYS A 38 12.133 0.110 0.885 1.00 0.00 C ATOM 539 CD LYS A 38 12.064 -0.507 2.271 1.00 0.00 C ATOM 540 CE LYS A 38 13.421 -0.489 2.958 1.00 0.00 C ATOM 541 NZ LYS A 38 13.539 -1.563 3.982 1.00 0.00 N ATOM 0 H LYS A 38 8.862 0.876 0.328 1.00 0.00 H new ATOM 0 HA LYS A 38 10.067 1.714 2.000 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.364 2.059 0.038 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.474 2.018 1.786 1.00 0.00 H new ATOM 0 HG2 LYS A 38 11.372 -0.340 0.247 1.00 0.00 H new ATOM 0 HG3 LYS A 38 13.100 -0.113 0.434 1.00 0.00 H new ATOM 0 HD2 LYS A 38 11.341 0.038 2.877 1.00 0.00 H new ATOM 0 HD3 LYS A 38 11.707 -1.534 2.196 1.00 0.00 H new ATOM 0 HE2 LYS A 38 14.207 -0.610 2.213 1.00 0.00 H new ATOM 0 HE3 LYS A 38 13.576 0.481 3.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 14.478 -1.517 4.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 12.805 -1.433 4.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 13.416 -2.491 3.528 1.00 0.00 H new ATOM 555 N GLN A 39 9.134 4.033 0.691 1.00 0.00 N ATOM 556 CA GLN A 39 8.891 5.466 0.578 1.00 0.00 C ATOM 557 C GLN A 39 8.770 6.108 1.956 1.00 0.00 C ATOM 558 O GLN A 39 7.914 5.730 2.756 1.00 0.00 O ATOM 559 CB GLN A 39 7.620 5.727 -0.232 1.00 0.00 C ATOM 560 CG GLN A 39 7.391 7.196 -0.549 1.00 0.00 C ATOM 561 CD GLN A 39 6.137 7.428 -1.369 1.00 0.00 C ATOM 562 OE1 GLN A 39 6.203 7.882 -2.512 1.00 0.00 O ATOM 563 NE2 GLN A 39 4.984 7.118 -0.788 1.00 0.00 N ATOM 0 H GLN A 39 8.305 3.453 0.563 1.00 0.00 H new ATOM 0 HA GLN A 39 9.741 5.913 0.062 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.673 5.166 -1.165 1.00 0.00 H new ATOM 0 HB3 GLN A 39 6.762 5.345 0.321 1.00 0.00 H new ATOM 0 HG2 GLN A 39 7.321 7.758 0.382 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.252 7.585 -1.092 1.00 0.00 H new ATOM 0 HE21 GLN A 39 4.975 6.744 0.161 1.00 0.00 H new ATOM 0 HE22 GLN A 39 4.107 7.254 -1.291 1.00 0.00 H new ATOM 572 N PHE A 40 9.634 7.081 2.227 1.00 0.00 N ATOM 573 CA PHE A 40 9.625 7.775 3.510 1.00 0.00 C ATOM 574 C PHE A 40 10.042 9.234 3.342 1.00 0.00 C ATOM 575 O PHE A 40 11.116 9.543 2.827 1.00 0.00 O ATOM 576 CB PHE A 40 10.561 7.076 4.498 1.00 0.00 C ATOM 577 CG PHE A 40 10.096 7.158 5.924 1.00 0.00 C ATOM 578 CD1 PHE A 40 8.784 6.864 6.257 1.00 0.00 C ATOM 579 CD2 PHE A 40 10.972 7.531 6.932 1.00 0.00 C ATOM 580 CE1 PHE A 40 8.353 6.938 7.568 1.00 0.00 C ATOM 581 CE2 PHE A 40 10.547 7.606 8.245 1.00 0.00 C ATOM 582 CZ PHE A 40 9.236 7.311 8.563 1.00 0.00 C ATOM 0 H PHE A 40 10.349 7.407 1.576 1.00 0.00 H new ATOM 0 HA PHE A 40 8.608 7.749 3.902 1.00 0.00 H new ATOM 0 HB2 PHE A 40 10.658 6.028 4.215 1.00 0.00 H new ATOM 0 HB3 PHE A 40 11.554 7.519 4.422 1.00 0.00 H new ATOM 0 HD1 PHE A 40 8.089 6.573 5.483 1.00 0.00 H new ATOM 0 HD2 PHE A 40 11.998 7.766 6.688 1.00 0.00 H new ATOM 0 HE1 PHE A 40 7.328 6.705 7.814 1.00 0.00 H new ATOM 0 HE2 PHE A 40 11.240 7.895 9.022 1.00 0.00 H new ATOM 0 HZ PHE A 40 8.901 7.372 9.588 1.00 0.00 H new ATOM 592 N PRO A 41 9.171 10.152 3.786 1.00 0.00 N ATOM 593 CA PRO A 41 7.888 9.795 4.401 1.00 0.00 C ATOM 594 C PRO A 41 6.906 9.209 3.393 1.00 0.00 C ATOM 595 O PRO A 41 7.109 9.312 2.182 1.00 0.00 O ATOM 596 CB PRO A 41 7.369 11.131 4.939 1.00 0.00 C ATOM 597 CG PRO A 41 8.020 12.162 4.084 1.00 0.00 C ATOM 598 CD PRO A 41 9.371 11.610 3.723 1.00 0.00 C ATOM 0 HA PRO A 41 8.002 9.027 5.166 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.283 11.190 4.872 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.631 11.264 5.989 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.428 12.358 3.190 1.00 0.00 H new ATOM 0 HG3 PRO A 41 8.115 13.108 4.618 1.00 0.00 H new ATOM 0 HD2 PRO A 41 9.684 11.930 2.729 1.00 0.00 H new ATOM 0 HD3 PRO A 41 10.140 11.941 4.421 1.00 0.00 H new ATOM 606 N ILE A 42 5.842 8.595 3.899 1.00 0.00 N ATOM 607 CA ILE A 42 4.828 7.994 3.041 1.00 0.00 C ATOM 608 C ILE A 42 3.701 8.980 2.749 1.00 0.00 C ATOM 609 O ILE A 42 2.888 9.285 3.621 1.00 0.00 O ATOM 610 CB ILE A 42 4.231 6.725 3.679 1.00 0.00 C ATOM 611 CG1 ILE A 42 5.254 5.588 3.656 1.00 0.00 C ATOM 612 CG2 ILE A 42 2.959 6.316 2.953 1.00 0.00 C ATOM 613 CD1 ILE A 42 4.690 4.259 4.108 1.00 0.00 C ATOM 0 H ILE A 42 5.660 8.501 4.898 1.00 0.00 H new ATOM 0 HA ILE A 42 5.323 7.724 2.108 1.00 0.00 H new ATOM 0 HB ILE A 42 3.979 6.941 4.717 1.00 0.00 H new ATOM 0 HG12 ILE A 42 5.645 5.482 2.644 1.00 0.00 H new ATOM 0 HG13 ILE A 42 6.095 5.854 4.297 1.00 0.00 H new ATOM 0 HG21 ILE A 42 2.549 5.418 3.415 1.00 0.00 H new ATOM 0 HG22 ILE A 42 2.229 7.123 3.016 1.00 0.00 H new ATOM 0 HG23 ILE A 42 3.186 6.114 1.906 1.00 0.00 H new ATOM 0 HD11 ILE A 42 5.471 3.499 4.066 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.325 4.348 5.131 1.00 0.00 H new ATOM 0 HD13 ILE A 42 3.868 3.971 3.453 1.00 0.00 H new ATOM 625 N GLU A 43 3.660 9.473 1.515 1.00 0.00 N ATOM 626 CA GLU A 43 2.632 10.423 1.107 1.00 0.00 C ATOM 627 C GLU A 43 1.242 9.804 1.222 1.00 0.00 C ATOM 628 O GLU A 43 0.373 10.328 1.917 1.00 0.00 O ATOM 629 CB GLU A 43 2.877 10.889 -0.330 1.00 0.00 C ATOM 630 CG GLU A 43 3.794 12.096 -0.430 1.00 0.00 C ATOM 631 CD GLU A 43 3.587 12.882 -1.710 1.00 0.00 C ATOM 632 OE1 GLU A 43 3.885 12.340 -2.795 1.00 0.00 O ATOM 633 OE2 GLU A 43 3.126 14.040 -1.627 1.00 0.00 O ATOM 0 H GLU A 43 4.326 9.230 0.781 1.00 0.00 H new ATOM 0 HA GLU A 43 2.684 11.283 1.774 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.309 10.067 -0.901 1.00 0.00 H new ATOM 0 HB3 GLU A 43 1.920 11.131 -0.793 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.622 12.750 0.425 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.831 11.765 -0.375 1.00 0.00 H new ATOM 640 N GLY A 44 1.040 8.685 0.533 1.00 0.00 N ATOM 641 CA GLY A 44 -0.246 8.012 0.570 1.00 0.00 C ATOM 642 C GLY A 44 -0.565 7.447 1.940 1.00 0.00 C ATOM 643 O GLY A 44 0.125 7.739 2.917 1.00 0.00 O ATOM 0 H GLY A 44 1.744 8.232 -0.050 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -1.028 8.713 0.278 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.252 7.205 -0.163 1.00 0.00 H new ATOM 647 N LYS A 45 -1.616 6.638 2.014 1.00 0.00 N ATOM 648 CA LYS A 45 -2.028 6.030 3.274 1.00 0.00 C ATOM 649 C LYS A 45 -0.899 5.194 3.868 1.00 0.00 C ATOM 650 O LYS A 45 0.155 5.029 3.253 1.00 0.00 O ATOM 651 CB LYS A 45 -3.267 5.158 3.062 1.00 0.00 C ATOM 652 CG LYS A 45 -4.576 5.904 3.254 1.00 0.00 C ATOM 653 CD LYS A 45 -4.964 5.983 4.721 1.00 0.00 C ATOM 654 CE LYS A 45 -5.905 7.148 4.986 1.00 0.00 C ATOM 655 NZ LYS A 45 -5.212 8.460 4.862 1.00 0.00 N ATOM 0 H LYS A 45 -2.199 6.388 1.215 1.00 0.00 H new ATOM 0 HA LYS A 45 -2.271 6.830 3.973 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.240 4.742 2.055 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.232 4.318 3.755 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.485 6.911 2.846 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.366 5.404 2.694 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.443 5.051 5.023 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -4.067 6.092 5.330 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.738 7.109 4.284 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -6.327 7.053 5.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -5.758 9.190 5.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -4.262 8.391 5.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -5.131 8.716 3.857 1.00 0.00 H new ATOM 669 N CYS A 46 -1.128 4.667 5.066 1.00 0.00 N ATOM 670 CA CYS A 46 -0.130 3.846 5.743 1.00 0.00 C ATOM 671 C CYS A 46 -0.680 2.454 6.038 1.00 0.00 C ATOM 672 O CYS A 46 -1.322 2.234 7.065 1.00 0.00 O ATOM 673 CB CYS A 46 0.316 4.517 7.043 1.00 0.00 C ATOM 674 SG CYS A 46 1.740 5.616 6.856 1.00 0.00 S ATOM 0 H CYS A 46 -1.995 4.793 5.588 1.00 0.00 H new ATOM 0 HA CYS A 46 0.730 3.744 5.081 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -0.519 5.088 7.450 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.560 3.745 7.773 1.00 0.00 H new ATOM 0 HG CYS A 46 2.040 6.137 8.008 1.00 0.00 H new ATOM 680 N TYR A 47 -0.425 1.519 5.130 1.00 0.00 N ATOM 681 CA TYR A 47 -0.898 0.149 5.290 1.00 0.00 C ATOM 682 C TYR A 47 0.062 -0.661 6.156 1.00 0.00 C ATOM 683 O TYR A 47 1.272 -0.433 6.143 1.00 0.00 O ATOM 684 CB TYR A 47 -1.059 -0.520 3.924 1.00 0.00 C ATOM 685 CG TYR A 47 -2.157 0.085 3.079 1.00 0.00 C ATOM 686 CD1 TYR A 47 -2.040 1.373 2.571 1.00 0.00 C ATOM 687 CD2 TYR A 47 -3.312 -0.631 2.788 1.00 0.00 C ATOM 688 CE1 TYR A 47 -3.041 1.930 1.799 1.00 0.00 C ATOM 689 CE2 TYR A 47 -4.317 -0.082 2.016 1.00 0.00 C ATOM 690 CZ TYR A 47 -4.177 1.199 1.524 1.00 0.00 C ATOM 691 OH TYR A 47 -5.176 1.750 0.755 1.00 0.00 O ATOM 0 H TYR A 47 0.107 1.685 4.275 1.00 0.00 H new ATOM 0 HA TYR A 47 -1.867 0.182 5.787 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -0.116 -0.452 3.382 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -1.267 -1.580 4.070 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -1.151 1.949 2.783 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.426 -1.634 3.172 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.934 2.933 1.413 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.208 -0.653 1.799 1.00 0.00 H new ATOM 0 HH TYR A 47 -5.397 1.141 0.020 1.00 0.00 H new ATOM 701 N LYS A 48 -0.486 -1.610 6.907 1.00 0.00 N ATOM 702 CA LYS A 48 0.319 -2.458 7.778 1.00 0.00 C ATOM 703 C LYS A 48 -0.193 -3.894 7.765 1.00 0.00 C ATOM 704 O LYS A 48 -1.400 -4.134 7.828 1.00 0.00 O ATOM 705 CB LYS A 48 0.306 -1.913 9.208 1.00 0.00 C ATOM 706 CG LYS A 48 0.986 -2.826 10.214 1.00 0.00 C ATOM 707 CD LYS A 48 1.174 -2.137 11.555 1.00 0.00 C ATOM 708 CE LYS A 48 1.140 -3.134 12.703 1.00 0.00 C ATOM 709 NZ LYS A 48 0.612 -2.522 13.954 1.00 0.00 N ATOM 0 H LYS A 48 -1.486 -1.811 6.930 1.00 0.00 H new ATOM 0 HA LYS A 48 1.342 -2.453 7.403 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.799 -0.941 9.222 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.727 -1.752 9.517 1.00 0.00 H new ATOM 0 HG2 LYS A 48 0.390 -3.729 10.348 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.955 -3.139 9.826 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.125 -1.605 11.562 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.391 -1.392 11.695 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.519 -3.986 12.426 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.145 -3.516 12.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.605 -3.234 14.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 1.218 -1.725 14.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.357 -2.180 13.791 1.00 0.00 H new ATOM 723 N CYS A 49 0.730 -4.846 7.686 1.00 0.00 N ATOM 724 CA CYS A 49 0.372 -6.259 7.666 1.00 0.00 C ATOM 725 C CYS A 49 0.208 -6.799 9.084 1.00 0.00 C ATOM 726 O CYS A 49 1.119 -6.703 9.907 1.00 0.00 O ATOM 727 CB CYS A 49 1.437 -7.067 6.922 1.00 0.00 C ATOM 728 SG CYS A 49 0.976 -8.802 6.614 1.00 0.00 S ATOM 0 H CYS A 49 1.732 -4.664 7.635 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.580 -6.359 7.145 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.644 -6.583 5.968 1.00 0.00 H new ATOM 0 HB3 CYS A 49 2.362 -7.045 7.498 1.00 0.00 H new ATOM 0 HG CYS A 49 2.047 -9.500 6.375 1.00 0.00 H new ATOM 733 N THR A 50 -0.961 -7.368 9.363 1.00 0.00 N ATOM 734 CA THR A 50 -1.246 -7.922 10.681 1.00 0.00 C ATOM 735 C THR A 50 -0.773 -9.367 10.783 1.00 0.00 C ATOM 736 O THR A 50 -1.017 -10.040 11.785 1.00 0.00 O ATOM 737 CB THR A 50 -2.751 -7.862 11.002 1.00 0.00 C ATOM 738 OG1 THR A 50 -3.442 -8.906 10.307 1.00 0.00 O ATOM 739 CG2 THR A 50 -3.334 -6.512 10.612 1.00 0.00 C ATOM 0 H THR A 50 -1.726 -7.457 8.694 1.00 0.00 H new ATOM 0 HA THR A 50 -0.704 -7.313 11.404 1.00 0.00 H new ATOM 0 HB THR A 50 -2.877 -7.997 12.076 1.00 0.00 H new ATOM 0 HG1 THR A 50 -4.398 -8.862 10.518 1.00 0.00 H new ATOM 0 HG21 THR A 50 -4.398 -6.493 10.848 1.00 0.00 H new ATOM 0 HG22 THR A 50 -2.826 -5.723 11.165 1.00 0.00 H new ATOM 0 HG23 THR A 50 -3.197 -6.352 9.543 1.00 0.00 H new ATOM 747 N GLU A 51 -0.095 -9.839 9.741 1.00 0.00 N ATOM 748 CA GLU A 51 0.412 -11.206 9.716 1.00 0.00 C ATOM 749 C GLU A 51 1.936 -11.220 9.657 1.00 0.00 C ATOM 750 O GLU A 51 2.576 -12.189 10.068 1.00 0.00 O ATOM 751 CB GLU A 51 -0.163 -11.964 8.517 1.00 0.00 C ATOM 752 CG GLU A 51 -1.676 -12.104 8.554 1.00 0.00 C ATOM 753 CD GLU A 51 -2.161 -13.368 7.871 1.00 0.00 C ATOM 754 OE1 GLU A 51 -1.567 -14.439 8.114 1.00 0.00 O ATOM 755 OE2 GLU A 51 -3.136 -13.286 7.094 1.00 0.00 O ATOM 0 H GLU A 51 0.116 -9.295 8.904 1.00 0.00 H new ATOM 0 HA GLU A 51 0.097 -11.700 10.635 1.00 0.00 H new ATOM 0 HB2 GLU A 51 0.123 -11.448 7.600 1.00 0.00 H new ATOM 0 HB3 GLU A 51 0.285 -12.957 8.477 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -2.012 -12.104 9.591 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -2.129 -11.238 8.072 1.00 0.00 H new ATOM 762 N CYS A 52 2.513 -10.139 9.142 1.00 0.00 N ATOM 763 CA CYS A 52 3.962 -10.026 9.027 1.00 0.00 C ATOM 764 C CYS A 52 4.536 -9.209 10.180 1.00 0.00 C ATOM 765 O CYS A 52 3.802 -8.749 11.055 1.00 0.00 O ATOM 766 CB CYS A 52 4.340 -9.381 7.692 1.00 0.00 C ATOM 767 SG CYS A 52 4.383 -10.543 6.290 1.00 0.00 S ATOM 0 H CYS A 52 1.999 -9.328 8.798 1.00 0.00 H new ATOM 0 HA CYS A 52 4.385 -11.030 9.070 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.627 -8.587 7.470 1.00 0.00 H new ATOM 0 HB3 CYS A 52 5.319 -8.912 7.792 1.00 0.00 H new ATOM 0 HG CYS A 52 3.812 -9.998 5.257 1.00 0.00 H new ATOM 772 N ILE A 53 5.853 -9.032 10.174 1.00 0.00 N ATOM 773 CA ILE A 53 6.526 -8.269 11.218 1.00 0.00 C ATOM 774 C ILE A 53 7.161 -7.003 10.652 1.00 0.00 C ATOM 775 O ILE A 53 7.745 -7.022 9.570 1.00 0.00 O ATOM 776 CB ILE A 53 7.614 -9.108 11.916 1.00 0.00 C ATOM 777 CG1 ILE A 53 6.975 -10.229 12.737 1.00 0.00 C ATOM 778 CG2 ILE A 53 8.479 -8.222 12.800 1.00 0.00 C ATOM 779 CD1 ILE A 53 7.983 -11.126 13.421 1.00 0.00 C ATOM 0 H ILE A 53 6.475 -9.407 9.458 1.00 0.00 H new ATOM 0 HA ILE A 53 5.765 -7.995 11.949 1.00 0.00 H new ATOM 0 HB ILE A 53 8.250 -9.559 11.154 1.00 0.00 H new ATOM 0 HG12 ILE A 53 6.321 -9.789 13.491 1.00 0.00 H new ATOM 0 HG13 ILE A 53 6.346 -10.834 12.084 1.00 0.00 H new ATOM 0 HG21 ILE A 53 9.243 -8.828 13.286 1.00 0.00 H new ATOM 0 HG22 ILE A 53 8.958 -7.456 12.190 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.857 -7.746 13.558 1.00 0.00 H new ATOM 0 HD11 ILE A 53 7.459 -11.898 13.985 1.00 0.00 H new ATOM 0 HD12 ILE A 53 8.621 -11.594 12.671 1.00 0.00 H new ATOM 0 HD13 ILE A 53 8.596 -10.533 14.100 1.00 0.00 H new ATOM 791 N GLU A 54 7.042 -5.906 11.394 1.00 0.00 N ATOM 792 CA GLU A 54 7.605 -4.631 10.965 1.00 0.00 C ATOM 793 C GLU A 54 7.412 -4.427 9.465 1.00 0.00 C ATOM 794 O GLU A 54 8.320 -3.977 8.767 1.00 0.00 O ATOM 795 CB GLU A 54 9.094 -4.564 11.312 1.00 0.00 C ATOM 796 CG GLU A 54 9.376 -4.654 12.803 1.00 0.00 C ATOM 797 CD GLU A 54 10.857 -4.589 13.121 1.00 0.00 C ATOM 798 OE1 GLU A 54 11.514 -3.617 12.693 1.00 0.00 O ATOM 799 OE2 GLU A 54 11.360 -5.511 13.797 1.00 0.00 O ATOM 0 H GLU A 54 6.562 -5.875 12.293 1.00 0.00 H new ATOM 0 HA GLU A 54 7.079 -3.835 11.493 1.00 0.00 H new ATOM 0 HB2 GLU A 54 9.614 -5.375 10.803 1.00 0.00 H new ATOM 0 HB3 GLU A 54 9.506 -3.631 10.928 1.00 0.00 H new ATOM 0 HG2 GLU A 54 8.862 -3.841 13.316 1.00 0.00 H new ATOM 0 HG3 GLU A 54 8.965 -5.586 13.191 1.00 0.00 H new ATOM 806 N TYR A 55 6.223 -4.763 8.977 1.00 0.00 N ATOM 807 CA TYR A 55 5.910 -4.620 7.560 1.00 0.00 C ATOM 808 C TYR A 55 4.774 -3.624 7.351 1.00 0.00 C ATOM 809 O TYR A 55 3.738 -3.696 8.014 1.00 0.00 O ATOM 810 CB TYR A 55 5.532 -5.975 6.961 1.00 0.00 C ATOM 811 CG TYR A 55 5.634 -6.020 5.453 1.00 0.00 C ATOM 812 CD1 TYR A 55 4.561 -5.648 4.653 1.00 0.00 C ATOM 813 CD2 TYR A 55 6.804 -6.434 4.829 1.00 0.00 C ATOM 814 CE1 TYR A 55 4.650 -5.688 3.275 1.00 0.00 C ATOM 815 CE2 TYR A 55 6.903 -6.476 3.451 1.00 0.00 C ATOM 816 CZ TYR A 55 5.823 -6.102 2.679 1.00 0.00 C ATOM 817 OH TYR A 55 5.916 -6.143 1.306 1.00 0.00 O ATOM 0 H TYR A 55 5.460 -5.136 9.542 1.00 0.00 H new ATOM 0 HA TYR A 55 6.798 -4.242 7.054 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.180 -6.743 7.384 1.00 0.00 H new ATOM 0 HB3 TYR A 55 4.512 -6.221 7.255 1.00 0.00 H new ATOM 0 HD1 TYR A 55 3.641 -5.322 5.116 1.00 0.00 H new ATOM 0 HD2 TYR A 55 7.651 -6.728 5.431 1.00 0.00 H new ATOM 0 HE1 TYR A 55 3.806 -5.397 2.668 1.00 0.00 H new ATOM 0 HE2 TYR A 55 7.820 -6.800 2.982 1.00 0.00 H new ATOM 0 HH TYR A 55 6.808 -6.456 1.048 1.00 0.00 H new ATOM 827 N HIS A 56 4.975 -2.693 6.423 1.00 0.00 N ATOM 828 CA HIS A 56 3.967 -1.681 6.124 1.00 0.00 C ATOM 829 C HIS A 56 4.037 -1.262 4.659 1.00 0.00 C ATOM 830 O HIS A 56 5.122 -1.053 4.113 1.00 0.00 O ATOM 831 CB HIS A 56 4.156 -0.461 7.026 1.00 0.00 C ATOM 832 CG HIS A 56 4.506 -0.810 8.440 1.00 0.00 C ATOM 833 ND1 HIS A 56 5.715 -1.366 8.800 1.00 0.00 N ATOM 834 CD2 HIS A 56 3.799 -0.676 9.586 1.00 0.00 C ATOM 835 CE1 HIS A 56 5.736 -1.561 10.106 1.00 0.00 C ATOM 836 NE2 HIS A 56 4.585 -1.151 10.607 1.00 0.00 N ATOM 0 H HIS A 56 5.826 -2.618 5.866 1.00 0.00 H new ATOM 0 HA HIS A 56 2.985 -2.114 6.313 1.00 0.00 H new ATOM 0 HB2 HIS A 56 4.942 0.169 6.611 1.00 0.00 H new ATOM 0 HB3 HIS A 56 3.239 0.129 7.022 1.00 0.00 H new ATOM 0 HD2 HIS A 56 2.802 -0.271 9.680 1.00 0.00 H new ATOM 0 HE1 HIS A 56 6.555 -1.984 10.669 1.00 0.00 H new ATOM 0 HE2 HIS A 56 4.322 -1.182 11.592 1.00 0.00 H new ATOM 844 N LEU A 57 2.875 -1.140 4.027 1.00 0.00 N ATOM 845 CA LEU A 57 2.804 -0.746 2.625 1.00 0.00 C ATOM 846 C LEU A 57 2.142 0.620 2.476 1.00 0.00 C ATOM 847 O LEU A 57 1.471 1.100 3.390 1.00 0.00 O ATOM 848 CB LEU A 57 2.030 -1.791 1.819 1.00 0.00 C ATOM 849 CG LEU A 57 2.830 -3.007 1.354 1.00 0.00 C ATOM 850 CD1 LEU A 57 1.952 -3.945 0.540 1.00 0.00 C ATOM 851 CD2 LEU A 57 4.042 -2.570 0.543 1.00 0.00 C ATOM 0 H LEU A 57 1.969 -1.308 4.464 1.00 0.00 H new ATOM 0 HA LEU A 57 3.822 -0.680 2.240 1.00 0.00 H new ATOM 0 HB2 LEU A 57 1.194 -2.141 2.424 1.00 0.00 H new ATOM 0 HB3 LEU A 57 1.606 -1.303 0.941 1.00 0.00 H new ATOM 0 HG LEU A 57 3.181 -3.545 2.235 1.00 0.00 H new ATOM 0 HD11 LEU A 57 2.539 -4.805 0.218 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.117 -4.285 1.153 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.570 -3.418 -0.334 1.00 0.00 H new ATOM 0 HD21 LEU A 57 4.600 -3.449 0.220 1.00 0.00 H new ATOM 0 HD22 LEU A 57 3.712 -2.009 -0.331 1.00 0.00 H new ATOM 0 HD23 LEU A 57 4.683 -1.939 1.158 1.00 0.00 H new ATOM 863 N CYS A 58 2.334 1.242 1.317 1.00 0.00 N ATOM 864 CA CYS A 58 1.755 2.552 1.047 1.00 0.00 C ATOM 865 C CYS A 58 0.637 2.450 0.013 1.00 0.00 C ATOM 866 O CYS A 58 0.680 1.603 -0.879 1.00 0.00 O ATOM 867 CB CYS A 58 2.834 3.518 0.554 1.00 0.00 C ATOM 868 SG CYS A 58 3.637 3.006 -0.999 1.00 0.00 S ATOM 0 H CYS A 58 2.886 0.859 0.550 1.00 0.00 H new ATOM 0 HA CYS A 58 1.333 2.933 1.977 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.388 4.502 0.413 1.00 0.00 H new ATOM 0 HB3 CYS A 58 3.595 3.621 1.327 1.00 0.00 H new ATOM 0 HG CYS A 58 4.927 3.008 -0.841 1.00 0.00 H new ATOM 873 N GLN A 59 -0.360 3.319 0.139 1.00 0.00 N ATOM 874 CA GLN A 59 -1.489 3.326 -0.784 1.00 0.00 C ATOM 875 C GLN A 59 -1.046 2.925 -2.188 1.00 0.00 C ATOM 876 O GLN A 59 -1.715 2.139 -2.858 1.00 0.00 O ATOM 877 CB GLN A 59 -2.139 4.710 -0.818 1.00 0.00 C ATOM 878 CG GLN A 59 -3.177 4.868 -1.917 1.00 0.00 C ATOM 879 CD GLN A 59 -4.434 4.063 -1.653 1.00 0.00 C ATOM 880 OE1 GLN A 59 -5.355 4.530 -0.981 1.00 0.00 O ATOM 881 NE2 GLN A 59 -4.479 2.846 -2.181 1.00 0.00 N ATOM 0 H GLN A 59 -0.409 4.028 0.871 1.00 0.00 H new ATOM 0 HA GLN A 59 -2.219 2.598 -0.431 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -2.610 4.905 0.146 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -1.363 5.464 -0.952 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -3.439 5.921 -2.015 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -2.744 4.557 -2.868 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -3.693 2.499 -2.731 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -5.300 2.258 -2.037 1.00 0.00 H new ATOM 890 N GLU A 60 0.084 3.472 -2.625 1.00 0.00 N ATOM 891 CA GLU A 60 0.614 3.171 -3.950 1.00 0.00 C ATOM 892 C GLU A 60 0.881 1.676 -4.103 1.00 0.00 C ATOM 893 O GLU A 60 0.274 1.007 -4.940 1.00 0.00 O ATOM 894 CB GLU A 60 1.901 3.959 -4.200 1.00 0.00 C ATOM 895 CG GLU A 60 2.099 4.358 -5.652 1.00 0.00 C ATOM 896 CD GLU A 60 1.523 5.726 -5.965 1.00 0.00 C ATOM 897 OE1 GLU A 60 0.524 6.109 -5.322 1.00 0.00 O ATOM 898 OE2 GLU A 60 2.072 6.413 -6.851 1.00 0.00 O ATOM 0 H GLU A 60 0.649 4.125 -2.082 1.00 0.00 H new ATOM 0 HA GLU A 60 -0.133 3.466 -4.687 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.892 4.858 -3.583 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.752 3.359 -3.878 1.00 0.00 H new ATOM 0 HG2 GLU A 60 3.164 4.355 -5.884 1.00 0.00 H new ATOM 0 HG3 GLU A 60 1.630 3.614 -6.296 1.00 0.00 H new ATOM 905 N CYS A 61 1.795 1.159 -3.288 1.00 0.00 N ATOM 906 CA CYS A 61 2.146 -0.256 -3.332 1.00 0.00 C ATOM 907 C CYS A 61 0.902 -1.129 -3.187 1.00 0.00 C ATOM 908 O CYS A 61 0.824 -2.216 -3.760 1.00 0.00 O ATOM 909 CB CYS A 61 3.147 -0.588 -2.224 1.00 0.00 C ATOM 910 SG CYS A 61 4.869 -0.144 -2.621 1.00 0.00 S ATOM 0 H CYS A 61 2.306 1.699 -2.589 1.00 0.00 H new ATOM 0 HA CYS A 61 2.603 -0.463 -4.300 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.850 -0.069 -1.313 1.00 0.00 H new ATOM 0 HB3 CYS A 61 3.098 -1.656 -2.013 1.00 0.00 H new ATOM 0 HG CYS A 61 5.511 0.128 -1.524 1.00 0.00 H new ATOM 915 N PHE A 62 -0.068 -0.645 -2.418 1.00 0.00 N ATOM 916 CA PHE A 62 -1.307 -1.381 -2.198 1.00 0.00 C ATOM 917 C PHE A 62 -2.016 -1.661 -3.520 1.00 0.00 C ATOM 918 O PHE A 62 -2.531 -2.757 -3.740 1.00 0.00 O ATOM 919 CB PHE A 62 -2.233 -0.595 -1.267 1.00 0.00 C ATOM 920 CG PHE A 62 -3.295 -1.440 -0.625 1.00 0.00 C ATOM 921 CD1 PHE A 62 -2.953 -2.482 0.223 1.00 0.00 C ATOM 922 CD2 PHE A 62 -4.637 -1.194 -0.870 1.00 0.00 C ATOM 923 CE1 PHE A 62 -3.929 -3.261 0.815 1.00 0.00 C ATOM 924 CE2 PHE A 62 -5.617 -1.970 -0.280 1.00 0.00 C ATOM 925 CZ PHE A 62 -5.263 -3.006 0.562 1.00 0.00 C ATOM 0 H PHE A 62 -0.020 0.253 -1.937 1.00 0.00 H new ATOM 0 HA PHE A 62 -1.056 -2.334 -1.732 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -1.635 -0.122 -0.487 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -2.710 0.206 -1.833 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -1.912 -2.687 0.423 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -4.920 -0.387 -1.529 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -3.649 -4.069 1.475 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -6.659 -1.766 -0.477 1.00 0.00 H new ATOM 0 HZ PHE A 62 -6.027 -3.615 1.022 1.00 0.00 H new ATOM 935 N ASP A 63 -2.038 -0.662 -4.395 1.00 0.00 N ATOM 936 CA ASP A 63 -2.683 -0.800 -5.696 1.00 0.00 C ATOM 937 C ASP A 63 -2.180 -2.043 -6.423 1.00 0.00 C ATOM 938 O ASP A 63 -2.872 -2.597 -7.278 1.00 0.00 O ATOM 939 CB ASP A 63 -2.428 0.443 -6.550 1.00 0.00 C ATOM 940 CG ASP A 63 -2.561 0.164 -8.034 1.00 0.00 C ATOM 941 OD1 ASP A 63 -3.664 -0.228 -8.468 1.00 0.00 O ATOM 942 OD2 ASP A 63 -1.561 0.338 -8.762 1.00 0.00 O ATOM 0 H ASP A 63 -1.617 0.252 -4.228 1.00 0.00 H new ATOM 0 HA ASP A 63 -3.755 -0.906 -5.533 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -3.132 1.226 -6.266 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.428 0.823 -6.343 1.00 0.00 H new ATOM 947 N SER A 64 -0.972 -2.476 -6.078 1.00 0.00 N ATOM 948 CA SER A 64 -0.374 -3.651 -6.701 1.00 0.00 C ATOM 949 C SER A 64 -1.240 -4.887 -6.472 1.00 0.00 C ATOM 950 O SER A 64 -1.336 -5.760 -7.335 1.00 0.00 O ATOM 951 CB SER A 64 1.032 -3.889 -6.147 1.00 0.00 C ATOM 952 OG SER A 64 1.899 -2.819 -6.480 1.00 0.00 O ATOM 0 H SER A 64 -0.388 -2.031 -5.370 1.00 0.00 H new ATOM 0 HA SER A 64 -0.307 -3.469 -7.774 1.00 0.00 H new ATOM 0 HB2 SER A 64 0.985 -4.000 -5.064 1.00 0.00 H new ATOM 0 HB3 SER A 64 1.430 -4.822 -6.546 1.00 0.00 H new ATOM 0 HG SER A 64 1.930 -2.180 -5.738 1.00 0.00 H new ATOM 958 N TYR A 65 -1.866 -4.953 -5.302 1.00 0.00 N ATOM 959 CA TYR A 65 -2.722 -6.083 -4.957 1.00 0.00 C ATOM 960 C TYR A 65 -1.922 -7.381 -4.922 1.00 0.00 C ATOM 961 O TYR A 65 -2.265 -8.353 -5.598 1.00 0.00 O ATOM 962 CB TYR A 65 -3.870 -6.205 -5.960 1.00 0.00 C ATOM 963 CG TYR A 65 -4.998 -5.228 -5.711 1.00 0.00 C ATOM 964 CD1 TYR A 65 -4.739 -3.883 -5.479 1.00 0.00 C ATOM 965 CD2 TYR A 65 -6.321 -5.651 -5.707 1.00 0.00 C ATOM 966 CE1 TYR A 65 -5.766 -2.987 -5.250 1.00 0.00 C ATOM 967 CE2 TYR A 65 -7.354 -4.763 -5.481 1.00 0.00 C ATOM 968 CZ TYR A 65 -7.072 -3.432 -5.253 1.00 0.00 C ATOM 969 OH TYR A 65 -8.098 -2.544 -5.026 1.00 0.00 O ATOM 0 H TYR A 65 -1.797 -4.239 -4.577 1.00 0.00 H new ATOM 0 HA TYR A 65 -3.134 -5.904 -3.964 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -3.481 -6.049 -6.966 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -4.265 -7.220 -5.925 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -3.718 -3.532 -5.478 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -6.546 -6.692 -5.884 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -5.548 -1.945 -5.070 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -8.377 -5.109 -5.483 1.00 0.00 H new ATOM 0 HH TYR A 65 -8.955 -3.018 -5.063 1.00 0.00 H new ATOM 979 N CYS A 66 -0.856 -7.390 -4.130 1.00 0.00 N ATOM 980 CA CYS A 66 -0.006 -8.569 -4.006 1.00 0.00 C ATOM 981 C CYS A 66 0.009 -9.079 -2.569 1.00 0.00 C ATOM 982 O CYS A 66 -0.466 -10.179 -2.284 1.00 0.00 O ATOM 983 CB CYS A 66 1.418 -8.247 -4.460 1.00 0.00 C ATOM 984 SG CYS A 66 1.563 -7.868 -6.222 1.00 0.00 S ATOM 0 H CYS A 66 -0.560 -6.595 -3.564 1.00 0.00 H new ATOM 0 HA CYS A 66 -0.415 -9.351 -4.646 1.00 0.00 H new ATOM 0 HB2 CYS A 66 1.788 -7.398 -3.885 1.00 0.00 H new ATOM 0 HB3 CYS A 66 2.063 -9.095 -4.227 1.00 0.00 H new ATOM 0 HG CYS A 66 2.804 -7.607 -6.509 1.00 0.00 H new ATOM 990 N HIS A 67 0.559 -8.274 -1.666 1.00 0.00 N ATOM 991 CA HIS A 67 0.637 -8.644 -0.257 1.00 0.00 C ATOM 992 C HIS A 67 -0.752 -8.916 0.311 1.00 0.00 C ATOM 993 O HIS A 67 -0.891 -9.441 1.417 1.00 0.00 O ATOM 994 CB HIS A 67 1.322 -7.538 0.546 1.00 0.00 C ATOM 995 CG HIS A 67 2.100 -8.045 1.722 1.00 0.00 C ATOM 996 ND1 HIS A 67 3.385 -7.636 2.007 1.00 0.00 N ATOM 997 CD2 HIS A 67 1.765 -8.931 2.688 1.00 0.00 C ATOM 998 CE1 HIS A 67 3.809 -8.250 3.097 1.00 0.00 C ATOM 999 NE2 HIS A 67 2.844 -9.041 3.531 1.00 0.00 N ATOM 0 H HIS A 67 0.957 -7.361 -1.885 1.00 0.00 H new ATOM 0 HA HIS A 67 1.227 -9.557 -0.179 1.00 0.00 H new ATOM 0 HB2 HIS A 67 1.993 -6.985 -0.112 1.00 0.00 H new ATOM 0 HB3 HIS A 67 0.567 -6.834 0.896 1.00 0.00 H new ATOM 0 HD1 HIS A 67 3.924 -6.964 1.461 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.825 -9.454 2.779 1.00 0.00 H new ATOM 0 HE1 HIS A 67 4.779 -8.126 3.555 1.00 0.00 H new ATOM 1007 N LEU A 68 -1.778 -8.555 -0.451 1.00 0.00 N ATOM 1008 CA LEU A 68 -3.158 -8.759 -0.023 1.00 0.00 C ATOM 1009 C LEU A 68 -3.324 -10.117 0.652 1.00 0.00 C ATOM 1010 O LEU A 68 -4.085 -10.256 1.609 1.00 0.00 O ATOM 1011 CB LEU A 68 -4.105 -8.653 -1.220 1.00 0.00 C ATOM 1012 CG LEU A 68 -3.919 -7.428 -2.116 1.00 0.00 C ATOM 1013 CD1 LEU A 68 -4.971 -7.405 -3.214 1.00 0.00 C ATOM 1014 CD2 LEU A 68 -3.978 -6.150 -1.292 1.00 0.00 C ATOM 0 H LEU A 68 -1.681 -8.120 -1.368 1.00 0.00 H new ATOM 0 HA LEU A 68 -3.407 -7.982 0.700 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -3.987 -9.547 -1.832 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -5.130 -8.654 -0.848 1.00 0.00 H new ATOM 0 HG LEU A 68 -2.936 -7.490 -2.584 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -4.823 -6.526 -3.842 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -4.881 -8.305 -3.823 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -5.964 -7.367 -2.766 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -3.844 -5.289 -1.946 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -4.946 -6.081 -0.796 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -3.186 -6.163 -0.543 1.00 0.00 H new ATOM 1026 N SER A 69 -2.605 -11.115 0.147 1.00 0.00 N ATOM 1027 CA SER A 69 -2.673 -12.462 0.701 1.00 0.00 C ATOM 1028 C SER A 69 -2.838 -12.419 2.217 1.00 0.00 C ATOM 1029 O SER A 69 -3.534 -13.250 2.801 1.00 0.00 O ATOM 1030 CB SER A 69 -1.415 -13.251 0.335 1.00 0.00 C ATOM 1031 OG SER A 69 -1.243 -13.314 -1.070 1.00 0.00 O ATOM 0 H SER A 69 -1.969 -11.016 -0.644 1.00 0.00 H new ATOM 0 HA SER A 69 -3.543 -12.960 0.273 1.00 0.00 H new ATOM 0 HB2 SER A 69 -0.543 -12.782 0.791 1.00 0.00 H new ATOM 0 HB3 SER A 69 -1.484 -14.260 0.742 1.00 0.00 H new ATOM 0 HG SER A 69 -0.431 -13.822 -1.278 1.00 0.00 H new ATOM 1037 N HIS A 70 -2.191 -11.444 2.848 1.00 0.00 N ATOM 1038 CA HIS A 70 -2.265 -11.291 4.297 1.00 0.00 C ATOM 1039 C HIS A 70 -3.291 -10.229 4.679 1.00 0.00 C ATOM 1040 O HIS A 70 -3.727 -9.440 3.840 1.00 0.00 O ATOM 1041 CB HIS A 70 -0.894 -10.920 4.863 1.00 0.00 C ATOM 1042 CG HIS A 70 0.041 -12.084 4.980 1.00 0.00 C ATOM 1043 ND1 HIS A 70 1.407 -11.942 5.100 1.00 0.00 N ATOM 1044 CD2 HIS A 70 -0.201 -13.415 4.997 1.00 0.00 C ATOM 1045 CE1 HIS A 70 1.965 -13.137 5.184 1.00 0.00 C ATOM 1046 NE2 HIS A 70 1.011 -14.048 5.124 1.00 0.00 N ATOM 0 H HIS A 70 -1.610 -10.749 2.379 1.00 0.00 H new ATOM 0 HA HIS A 70 -2.579 -12.244 4.723 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.440 -10.162 4.225 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -1.026 -10.470 5.847 1.00 0.00 H new ATOM 0 HD1 HIS A 70 1.908 -11.054 5.121 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -1.168 -13.891 4.924 1.00 0.00 H new ATOM 0 HE1 HIS A 70 3.022 -13.335 5.285 1.00 0.00 H new ATOM 1054 N THR A 71 -3.675 -10.214 5.952 1.00 0.00 N ATOM 1055 CA THR A 71 -4.651 -9.250 6.445 1.00 0.00 C ATOM 1056 C THR A 71 -4.004 -7.893 6.697 1.00 0.00 C ATOM 1057 O THR A 71 -3.241 -7.724 7.647 1.00 0.00 O ATOM 1058 CB THR A 71 -5.314 -9.739 7.747 1.00 0.00 C ATOM 1059 OG1 THR A 71 -5.796 -11.077 7.579 1.00 0.00 O ATOM 1060 CG2 THR A 71 -6.465 -8.826 8.143 1.00 0.00 C ATOM 0 H THR A 71 -3.325 -10.859 6.660 1.00 0.00 H new ATOM 0 HA THR A 71 -5.414 -9.148 5.673 1.00 0.00 H new ATOM 0 HB THR A 71 -4.566 -9.720 8.540 1.00 0.00 H new ATOM 0 HG1 THR A 71 -6.214 -11.381 8.411 1.00 0.00 H new ATOM 0 HG21 THR A 71 -6.918 -9.191 9.065 1.00 0.00 H new ATOM 0 HG22 THR A 71 -6.090 -7.814 8.298 1.00 0.00 H new ATOM 0 HG23 THR A 71 -7.213 -8.818 7.350 1.00 0.00 H new ATOM 1068 N PHE A 72 -4.316 -6.927 5.839 1.00 0.00 N ATOM 1069 CA PHE A 72 -3.764 -5.583 5.968 1.00 0.00 C ATOM 1070 C PHE A 72 -4.814 -4.614 6.505 1.00 0.00 C ATOM 1071 O PHE A 72 -6.005 -4.925 6.538 1.00 0.00 O ATOM 1072 CB PHE A 72 -3.244 -5.090 4.616 1.00 0.00 C ATOM 1073 CG PHE A 72 -1.830 -5.510 4.329 1.00 0.00 C ATOM 1074 CD1 PHE A 72 -1.457 -6.841 4.416 1.00 0.00 C ATOM 1075 CD2 PHE A 72 -0.874 -4.572 3.973 1.00 0.00 C ATOM 1076 CE1 PHE A 72 -0.158 -7.231 4.153 1.00 0.00 C ATOM 1077 CE2 PHE A 72 0.427 -4.956 3.708 1.00 0.00 C ATOM 1078 CZ PHE A 72 0.786 -6.286 3.799 1.00 0.00 C ATOM 0 H PHE A 72 -4.948 -7.050 5.048 1.00 0.00 H new ATOM 0 HA PHE A 72 -2.936 -5.624 6.675 1.00 0.00 H new ATOM 0 HB2 PHE A 72 -3.894 -5.467 3.826 1.00 0.00 H new ATOM 0 HB3 PHE A 72 -3.305 -4.002 4.587 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -2.191 -7.583 4.693 1.00 0.00 H new ATOM 0 HD2 PHE A 72 -1.148 -3.530 3.902 1.00 0.00 H new ATOM 0 HE1 PHE A 72 0.119 -8.272 4.224 1.00 0.00 H new ATOM 0 HE2 PHE A 72 1.163 -4.216 3.430 1.00 0.00 H new ATOM 0 HZ PHE A 72 1.803 -6.587 3.594 1.00 0.00 H new ATOM 1088 N THR A 73 -4.363 -3.436 6.926 1.00 0.00 N ATOM 1089 CA THR A 73 -5.261 -2.422 7.463 1.00 0.00 C ATOM 1090 C THR A 73 -4.698 -1.021 7.251 1.00 0.00 C ATOM 1091 O THR A 73 -3.492 -0.802 7.365 1.00 0.00 O ATOM 1092 CB THR A 73 -5.516 -2.637 8.967 1.00 0.00 C ATOM 1093 OG1 THR A 73 -4.280 -2.897 9.642 1.00 0.00 O ATOM 1094 CG2 THR A 73 -6.476 -3.796 9.192 1.00 0.00 C ATOM 0 H THR A 73 -3.381 -3.161 6.905 1.00 0.00 H new ATOM 0 HA THR A 73 -6.204 -2.518 6.924 1.00 0.00 H new ATOM 0 HB THR A 73 -5.965 -1.729 9.370 1.00 0.00 H new ATOM 0 HG1 THR A 73 -4.451 -3.031 10.598 1.00 0.00 H new ATOM 0 HG21 THR A 73 -6.641 -3.929 10.261 1.00 0.00 H new ATOM 0 HG22 THR A 73 -7.426 -3.582 8.702 1.00 0.00 H new ATOM 0 HG23 THR A 73 -6.050 -4.708 8.774 1.00 0.00 H new ATOM 1102 N PHE A 74 -5.579 -0.075 6.943 1.00 0.00 N ATOM 1103 CA PHE A 74 -5.169 1.306 6.714 1.00 0.00 C ATOM 1104 C PHE A 74 -5.542 2.188 7.902 1.00 0.00 C ATOM 1105 O PHE A 74 -6.614 2.037 8.488 1.00 0.00 O ATOM 1106 CB PHE A 74 -5.818 1.848 5.438 1.00 0.00 C ATOM 1107 CG PHE A 74 -7.200 2.393 5.654 1.00 0.00 C ATOM 1108 CD1 PHE A 74 -7.385 3.652 6.204 1.00 0.00 C ATOM 1109 CD2 PHE A 74 -8.315 1.648 5.307 1.00 0.00 C ATOM 1110 CE1 PHE A 74 -8.656 4.156 6.404 1.00 0.00 C ATOM 1111 CE2 PHE A 74 -9.589 2.147 5.505 1.00 0.00 C ATOM 1112 CZ PHE A 74 -9.760 3.403 6.053 1.00 0.00 C ATOM 0 H PHE A 74 -6.581 -0.239 6.846 1.00 0.00 H new ATOM 0 HA PHE A 74 -4.085 1.323 6.598 1.00 0.00 H new ATOM 0 HB2 PHE A 74 -5.186 2.634 5.024 1.00 0.00 H new ATOM 0 HB3 PHE A 74 -5.862 1.051 4.696 1.00 0.00 H new ATOM 0 HD1 PHE A 74 -6.526 4.246 6.479 1.00 0.00 H new ATOM 0 HD2 PHE A 74 -8.188 0.666 4.877 1.00 0.00 H new ATOM 0 HE1 PHE A 74 -8.786 5.138 6.834 1.00 0.00 H new ATOM 0 HE2 PHE A 74 -10.450 1.555 5.231 1.00 0.00 H new ATOM 0 HZ PHE A 74 -10.754 3.796 6.207 1.00 0.00 H new ATOM 1122 N ARG A 75 -4.649 3.107 8.252 1.00 0.00 N ATOM 1123 CA ARG A 75 -4.882 4.012 9.371 1.00 0.00 C ATOM 1124 C ARG A 75 -5.233 5.412 8.874 1.00 0.00 C ATOM 1125 O ARG A 75 -4.707 5.871 7.861 1.00 0.00 O ATOM 1126 CB ARG A 75 -3.647 4.074 10.271 1.00 0.00 C ATOM 1127 CG ARG A 75 -2.439 4.712 9.604 1.00 0.00 C ATOM 1128 CD ARG A 75 -2.399 6.214 9.841 1.00 0.00 C ATOM 1129 NE ARG A 75 -1.910 6.544 11.177 1.00 0.00 N ATOM 1130 CZ ARG A 75 -0.649 6.380 11.559 1.00 0.00 C ATOM 1131 NH1 ARG A 75 0.246 5.893 10.711 1.00 0.00 N ATOM 1132 NH2 ARG A 75 -0.280 6.704 12.792 1.00 0.00 N ATOM 0 H ARG A 75 -3.757 3.245 7.777 1.00 0.00 H new ATOM 0 HA ARG A 75 -5.724 3.627 9.947 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -3.893 4.635 11.172 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -3.386 3.064 10.586 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -1.527 4.257 9.990 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -2.466 4.512 8.533 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -1.757 6.682 9.094 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -3.398 6.629 9.708 1.00 0.00 H new ATOM 0 HE ARG A 75 -2.574 6.921 11.854 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -0.033 5.643 9.762 1.00 0.00 H new ATOM 0 HH12 ARG A 75 1.214 5.768 11.007 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -0.965 7.079 13.447 1.00 0.00 H new ATOM 0 HH22 ARG A 75 0.689 6.577 13.084 1.00 0.00 H new ATOM 1146 N GLU A 76 -6.127 6.083 9.594 1.00 0.00 N ATOM 1147 CA GLU A 76 -6.549 7.429 9.225 1.00 0.00 C ATOM 1148 C GLU A 76 -5.589 8.473 9.786 1.00 0.00 C ATOM 1149 O GLU A 76 -4.752 8.171 10.637 1.00 0.00 O ATOM 1150 CB GLU A 76 -7.967 7.700 9.731 1.00 0.00 C ATOM 1151 CG GLU A 76 -9.053 7.148 8.823 1.00 0.00 C ATOM 1152 CD GLU A 76 -10.448 7.389 9.368 1.00 0.00 C ATOM 1153 OE1 GLU A 76 -10.896 8.554 9.360 1.00 0.00 O ATOM 1154 OE2 GLU A 76 -11.091 6.411 9.803 1.00 0.00 O ATOM 0 H GLU A 76 -6.572 5.717 10.435 1.00 0.00 H new ATOM 0 HA GLU A 76 -6.540 7.499 8.137 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -8.079 7.264 10.724 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -8.106 8.776 9.838 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -8.967 7.608 7.839 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -8.899 6.077 8.689 1.00 0.00 H new ATOM 1161 N LYS A 77 -5.715 9.705 9.303 1.00 0.00 N ATOM 1162 CA LYS A 77 -4.860 10.796 9.756 1.00 0.00 C ATOM 1163 C LYS A 77 -4.799 10.844 11.279 1.00 0.00 C ATOM 1164 O LYS A 77 -5.623 10.235 11.962 1.00 0.00 O ATOM 1165 CB LYS A 77 -5.374 12.132 9.214 1.00 0.00 C ATOM 1166 CG LYS A 77 -6.810 12.435 9.604 1.00 0.00 C ATOM 1167 CD LYS A 77 -7.255 13.791 9.082 1.00 0.00 C ATOM 1168 CE LYS A 77 -8.745 14.009 9.297 1.00 0.00 C ATOM 1169 NZ LYS A 77 -9.562 13.323 8.258 1.00 0.00 N ATOM 0 H LYS A 77 -6.401 9.973 8.598 1.00 0.00 H new ATOM 0 HA LYS A 77 -3.854 10.618 9.375 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -4.731 12.933 9.578 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -5.295 12.128 8.127 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -7.466 11.659 9.210 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -6.906 12.413 10.690 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -6.694 14.578 9.586 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -7.025 13.867 8.019 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -9.027 13.640 10.283 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -8.961 15.077 9.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -10.571 13.496 8.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -9.311 13.693 7.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -9.375 12.300 8.289 1.00 0.00 H new ATOM 1183 N ARG A 78 -3.819 11.571 11.805 1.00 0.00 N ATOM 1184 CA ARG A 78 -3.652 11.698 13.248 1.00 0.00 C ATOM 1185 C ARG A 78 -5.005 11.772 13.948 1.00 0.00 C ATOM 1186 O ARG A 78 -6.012 12.128 13.338 1.00 0.00 O ATOM 1187 CB ARG A 78 -2.825 12.942 13.579 1.00 0.00 C ATOM 1188 CG ARG A 78 -1.325 12.719 13.485 1.00 0.00 C ATOM 1189 CD ARG A 78 -0.818 11.850 14.626 1.00 0.00 C ATOM 1190 NE ARG A 78 0.562 11.421 14.415 1.00 0.00 N ATOM 1191 CZ ARG A 78 1.619 12.146 14.765 1.00 0.00 C ATOM 1192 NH1 ARG A 78 1.454 13.329 15.340 1.00 0.00 N ATOM 1193 NH2 ARG A 78 2.843 11.687 14.541 1.00 0.00 N ATOM 0 H ARG A 78 -3.129 12.081 11.254 1.00 0.00 H new ATOM 0 HA ARG A 78 -3.125 10.814 13.607 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -3.107 13.747 12.900 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -3.072 13.274 14.587 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -1.085 12.247 12.532 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -0.811 13.680 13.502 1.00 0.00 H new ATOM 0 HD2 ARG A 78 -0.886 12.404 15.562 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -1.459 10.974 14.727 1.00 0.00 H new ATOM 0 HE ARG A 78 0.723 10.515 13.975 1.00 0.00 H new ATOM 0 HH11 ARG A 78 0.514 13.684 15.515 1.00 0.00 H new ATOM 0 HH12 ARG A 78 2.267 13.884 15.608 1.00 0.00 H new ATOM 0 HH21 ARG A 78 2.973 10.777 14.100 1.00 0.00 H new ATOM 0 HH22 ARG A 78 3.654 12.244 14.810 1.00 0.00 H new ATOM 1207 N ASN A 79 -5.020 11.433 15.233 1.00 0.00 N ATOM 1208 CA ASN A 79 -6.250 11.460 16.016 1.00 0.00 C ATOM 1209 C ASN A 79 -7.264 10.457 15.473 1.00 0.00 C ATOM 1210 O ASN A 79 -8.466 10.717 15.469 1.00 0.00 O ATOM 1211 CB ASN A 79 -6.853 12.866 16.009 1.00 0.00 C ATOM 1212 CG ASN A 79 -6.255 13.757 17.081 1.00 0.00 C ATOM 1213 OD1 ASN A 79 -6.736 13.793 18.213 1.00 0.00 O ATOM 1214 ND2 ASN A 79 -5.201 14.483 16.727 1.00 0.00 N ATOM 0 H ASN A 79 -4.195 11.137 15.754 1.00 0.00 H new ATOM 0 HA ASN A 79 -6.004 11.182 17.041 1.00 0.00 H new ATOM 0 HB2 ASN A 79 -6.694 13.322 15.032 1.00 0.00 H new ATOM 0 HB3 ASN A 79 -7.931 12.797 16.157 1.00 0.00 H new ATOM 0 HD21 ASN A 79 -4.757 15.102 17.405 1.00 0.00 H new ATOM 0 HD22 ASN A 79 -4.835 14.422 15.777 1.00 0.00 H new ATOM 1221 N GLN A 80 -6.768 9.312 15.016 1.00 0.00 N ATOM 1222 CA GLN A 80 -7.630 8.271 14.470 1.00 0.00 C ATOM 1223 C GLN A 80 -7.080 6.885 14.791 1.00 0.00 C ATOM 1224 O GLN A 80 -6.071 6.750 15.484 1.00 0.00 O ATOM 1225 CB GLN A 80 -7.773 8.438 12.957 1.00 0.00 C ATOM 1226 CG GLN A 80 -8.248 9.821 12.540 1.00 0.00 C ATOM 1227 CD GLN A 80 -9.642 10.135 13.046 1.00 0.00 C ATOM 1228 OE1 GLN A 80 -9.886 11.205 13.605 1.00 0.00 O ATOM 1229 NE2 GLN A 80 -10.567 9.203 12.851 1.00 0.00 N ATOM 0 H GLN A 80 -5.774 9.082 15.013 1.00 0.00 H new ATOM 0 HA GLN A 80 -8.612 8.369 14.933 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -6.812 8.235 12.485 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -8.475 7.693 12.582 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -7.551 10.570 12.917 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -8.235 9.893 11.452 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -10.321 8.331 12.383 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -11.523 9.359 13.169 1.00 0.00 H new ATOM 1238 N LYS A 81 -7.749 5.856 14.282 1.00 0.00 N ATOM 1239 CA LYS A 81 -7.327 4.479 14.513 1.00 0.00 C ATOM 1240 C LYS A 81 -7.333 3.683 13.211 1.00 0.00 C ATOM 1241 O LYS A 81 -7.944 4.094 12.225 1.00 0.00 O ATOM 1242 CB LYS A 81 -8.245 3.808 15.537 1.00 0.00 C ATOM 1243 CG LYS A 81 -7.981 4.245 16.968 1.00 0.00 C ATOM 1244 CD LYS A 81 -6.688 3.653 17.503 1.00 0.00 C ATOM 1245 CE LYS A 81 -6.894 2.236 18.016 1.00 0.00 C ATOM 1246 NZ LYS A 81 -7.654 2.214 19.296 1.00 0.00 N ATOM 0 H LYS A 81 -8.586 5.949 13.707 1.00 0.00 H new ATOM 0 HA LYS A 81 -6.309 4.497 14.903 1.00 0.00 H new ATOM 0 HB2 LYS A 81 -9.282 4.030 15.284 1.00 0.00 H new ATOM 0 HB3 LYS A 81 -8.124 2.727 15.468 1.00 0.00 H new ATOM 0 HG2 LYS A 81 -7.930 5.333 17.014 1.00 0.00 H new ATOM 0 HG3 LYS A 81 -8.813 3.938 17.602 1.00 0.00 H new ATOM 0 HD2 LYS A 81 -5.935 3.650 16.715 1.00 0.00 H new ATOM 0 HD3 LYS A 81 -6.305 4.280 18.308 1.00 0.00 H new ATOM 0 HE2 LYS A 81 -7.429 1.653 17.266 1.00 0.00 H new ATOM 0 HE3 LYS A 81 -5.925 1.758 18.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 -7.544 1.285 19.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 -7.289 2.954 19.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 -8.661 2.388 19.105 1.00 0.00 H new ATOM 1260 N TRP A 82 -6.651 2.544 13.218 1.00 0.00 N ATOM 1261 CA TRP A 82 -6.579 1.690 12.037 1.00 0.00 C ATOM 1262 C TRP A 82 -7.971 1.417 11.478 1.00 0.00 C ATOM 1263 O TRP A 82 -8.978 1.721 12.117 1.00 0.00 O ATOM 1264 CB TRP A 82 -5.885 0.371 12.378 1.00 0.00 C ATOM 1265 CG TRP A 82 -4.519 0.553 12.967 1.00 0.00 C ATOM 1266 CD1 TRP A 82 -4.194 0.572 14.294 1.00 0.00 C ATOM 1267 CD2 TRP A 82 -3.295 0.745 12.250 1.00 0.00 C ATOM 1268 NE1 TRP A 82 -2.841 0.764 14.444 1.00 0.00 N ATOM 1269 CE2 TRP A 82 -2.267 0.872 13.205 1.00 0.00 C ATOM 1270 CE3 TRP A 82 -2.966 0.819 10.893 1.00 0.00 C ATOM 1271 CZ2 TRP A 82 -0.937 1.070 12.845 1.00 0.00 C ATOM 1272 CZ3 TRP A 82 -1.646 1.016 10.538 1.00 0.00 C ATOM 1273 CH2 TRP A 82 -0.644 1.139 11.510 1.00 0.00 C ATOM 0 H TRP A 82 -6.140 2.190 14.027 1.00 0.00 H new ATOM 0 HA TRP A 82 -5.998 2.212 11.276 1.00 0.00 H new ATOM 0 HB2 TRP A 82 -6.505 -0.186 13.081 1.00 0.00 H new ATOM 0 HB3 TRP A 82 -5.806 -0.234 11.475 1.00 0.00 H new ATOM 0 HD1 TRP A 82 -4.897 0.454 15.106 1.00 0.00 H new ATOM 0 HE1 TRP A 82 -2.345 0.817 15.334 1.00 0.00 H new ATOM 0 HE3 TRP A 82 -3.730 0.724 10.136 1.00 0.00 H new ATOM 0 HZ2 TRP A 82 -0.164 1.166 13.593 1.00 0.00 H new ATOM 0 HZ3 TRP A 82 -1.381 1.076 9.493 1.00 0.00 H new ATOM 0 HH2 TRP A 82 0.379 1.291 11.200 1.00 0.00 H new ATOM 1284 N ARG A 83 -8.020 0.841 10.281 1.00 0.00 N ATOM 1285 CA ARG A 83 -9.289 0.528 9.635 1.00 0.00 C ATOM 1286 C ARG A 83 -9.210 -0.806 8.899 1.00 0.00 C ATOM 1287 O ARG A 83 -8.135 -1.230 8.475 1.00 0.00 O ATOM 1288 CB ARG A 83 -9.677 1.639 8.659 1.00 0.00 C ATOM 1289 CG ARG A 83 -9.738 3.017 9.298 1.00 0.00 C ATOM 1290 CD ARG A 83 -11.130 3.323 9.830 1.00 0.00 C ATOM 1291 NE ARG A 83 -11.968 3.977 8.828 1.00 0.00 N ATOM 1292 CZ ARG A 83 -13.219 4.362 9.054 1.00 0.00 C ATOM 1293 NH1 ARG A 83 -13.773 4.160 10.242 1.00 0.00 N ATOM 1294 NH2 ARG A 83 -13.917 4.950 8.092 1.00 0.00 N ATOM 0 H ARG A 83 -7.196 0.582 9.739 1.00 0.00 H new ATOM 0 HA ARG A 83 -10.052 0.452 10.409 1.00 0.00 H new ATOM 0 HB2 ARG A 83 -8.958 1.659 7.840 1.00 0.00 H new ATOM 0 HB3 ARG A 83 -10.649 1.406 8.224 1.00 0.00 H new ATOM 0 HG2 ARG A 83 -9.015 3.074 10.112 1.00 0.00 H new ATOM 0 HG3 ARG A 83 -9.453 3.772 8.565 1.00 0.00 H new ATOM 0 HD2 ARG A 83 -11.606 2.397 10.152 1.00 0.00 H new ATOM 0 HD3 ARG A 83 -11.050 3.963 10.709 1.00 0.00 H new ATOM 0 HE ARG A 83 -11.571 4.147 7.904 1.00 0.00 H new ATOM 0 HH11 ARG A 83 -13.238 3.708 10.984 1.00 0.00 H new ATOM 0 HH12 ARG A 83 -14.734 4.456 10.414 1.00 0.00 H new ATOM 0 HH21 ARG A 83 -13.493 5.107 7.178 1.00 0.00 H new ATOM 0 HH22 ARG A 83 -14.878 5.245 8.266 1.00 0.00 H new ATOM 1308 N SER A 84 -10.355 -1.464 8.751 1.00 0.00 N ATOM 1309 CA SER A 84 -10.415 -2.752 8.069 1.00 0.00 C ATOM 1310 C SER A 84 -10.723 -2.568 6.586 1.00 0.00 C ATOM 1311 O SER A 84 -11.855 -2.263 6.208 1.00 0.00 O ATOM 1312 CB SER A 84 -11.476 -3.645 8.715 1.00 0.00 C ATOM 1313 OG SER A 84 -12.774 -3.103 8.543 1.00 0.00 O ATOM 0 H SER A 84 -11.254 -1.127 9.094 1.00 0.00 H new ATOM 0 HA SER A 84 -9.440 -3.231 8.163 1.00 0.00 H new ATOM 0 HB2 SER A 84 -11.434 -4.641 8.275 1.00 0.00 H new ATOM 0 HB3 SER A 84 -11.263 -3.757 9.778 1.00 0.00 H new ATOM 0 HG SER A 84 -12.863 -2.749 7.634 1.00 0.00 H new