USER MOD reduce.3.24.130724 H: found=0, std=0, add=406, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 412 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 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 69 THR OG1 : rot 180:sc= -3.86! USER MOD Single : A 23 SER OG : rot -58:sc= 1.03 USER MOD Single : A 36 GLN : amide:sc= -0.388 X(o=-0.39,f=-0.5) USER MOD Single : A 37 THR OG1 : rot 89:sc= -5.87! USER MOD Single : A 42 SER OG : rot 180:sc= -0.873 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 TYR OH : rot 165:sc= -2.3! USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -11.7! C(o=-12!,f=-16!) USER MOD Single : A 53 HIS :FLIP no HE2:sc= -0.978 F(o=-3.2!,f=-0.98) USER MOD Single : A 57 ASN :FLIP amide:sc= -4.9! C(o=-6.6!,f=-4.9!) USER MOD Single : A 58 GLN : amide:sc= -1.16 K(o=-1.2,f=-2.8!) USER MOD Single : A 60 HIS : no HD1:sc= -0.18 X(o=-0.18,f=-0.017) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 71 THR OG1 : rot -35:sc= -1.05! USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 84 SER OG : rot -23:sc= 0.624! USER MOD Single : A 85 THR OG1 : rot 180:sc= -2.14! USER MOD ----------------------------------------------------------------- ATOM 264 N CYS A 17 6.058 2.144 1.490 1.00 0.00 N ATOM 265 CA CYS A 17 6.982 2.962 0.650 1.00 0.00 C ATOM 266 C CYS A 17 6.215 4.155 0.068 1.00 0.00 C ATOM 267 O CYS A 17 6.638 5.289 0.173 1.00 0.00 O ATOM 268 CB CYS A 17 7.552 2.056 -0.462 1.00 0.00 C ATOM 269 SG CYS A 17 7.822 2.972 -2.009 1.00 0.00 S ATOM 0 HA CYS A 17 7.808 3.355 1.242 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.494 1.621 -0.129 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.866 1.229 -0.644 1.00 0.00 H new ATOM 274 N LEU A 18 5.093 3.904 -0.540 1.00 0.00 N ATOM 275 CA LEU A 18 4.290 5.007 -1.128 1.00 0.00 C ATOM 276 C LEU A 18 5.126 5.776 -2.144 1.00 0.00 C ATOM 277 O LEU A 18 5.125 5.486 -3.325 1.00 0.00 O ATOM 278 CB LEU A 18 3.818 5.941 -0.008 1.00 0.00 C ATOM 279 CG LEU A 18 3.005 7.120 -0.577 1.00 0.00 C ATOM 280 CD1 LEU A 18 2.393 6.772 -1.941 1.00 0.00 C ATOM 281 CD2 LEU A 18 1.875 7.444 0.394 1.00 0.00 C ATOM 0 H LEU A 18 4.694 2.972 -0.656 1.00 0.00 H new ATOM 0 HA LEU A 18 3.421 4.594 -1.640 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.208 5.383 0.702 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.680 6.320 0.541 1.00 0.00 H new ATOM 0 HG LEU A 18 3.674 7.971 -0.705 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.826 7.625 -2.314 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.189 6.529 -2.645 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.729 5.914 -1.834 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.289 8.277 0.006 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.232 6.571 0.509 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.294 7.716 1.363 1.00 0.00 H new ATOM 327 N ALA A 21 8.673 7.933 0.850 1.00 0.00 N ATOM 328 CA ALA A 21 8.690 7.192 2.139 1.00 0.00 C ATOM 329 C ALA A 21 9.627 5.994 2.016 1.00 0.00 C ATOM 330 O ALA A 21 10.046 5.413 2.997 1.00 0.00 O ATOM 331 CB ALA A 21 7.276 6.711 2.474 1.00 0.00 C ATOM 0 HA ALA A 21 9.041 7.849 2.935 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.291 6.168 3.419 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.610 7.570 2.559 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.919 6.052 1.683 1.00 0.00 H new ATOM 337 N CYS A 22 9.969 5.631 0.815 1.00 0.00 N ATOM 338 CA CYS A 22 10.898 4.474 0.628 1.00 0.00 C ATOM 339 C CYS A 22 12.220 4.973 0.043 1.00 0.00 C ATOM 340 O CYS A 22 12.357 6.130 -0.302 1.00 0.00 O ATOM 341 CB CYS A 22 10.287 3.441 -0.312 1.00 0.00 C ATOM 342 SG CYS A 22 9.316 4.264 -1.592 1.00 0.00 S ATOM 0 H CYS A 22 9.651 6.079 -0.044 1.00 0.00 H new ATOM 0 HA CYS A 22 11.073 4.006 1.597 1.00 0.00 H new ATOM 0 HB2 CYS A 22 11.075 2.844 -0.770 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.654 2.755 0.251 1.00 0.00 H new ATOM 347 N SER A 23 13.193 4.113 -0.074 1.00 0.00 N ATOM 348 CA SER A 23 14.503 4.544 -0.639 1.00 0.00 C ATOM 349 C SER A 23 14.831 3.696 -1.871 1.00 0.00 C ATOM 350 O SER A 23 15.951 3.685 -2.336 1.00 0.00 O ATOM 351 CB SER A 23 15.598 4.362 0.412 1.00 0.00 C ATOM 352 OG SER A 23 16.862 4.645 -0.173 1.00 0.00 O ATOM 0 H SER A 23 13.138 3.131 0.197 1.00 0.00 H new ATOM 0 HA SER A 23 14.447 5.594 -0.925 1.00 0.00 H new ATOM 0 HB2 SER A 23 15.419 5.025 1.258 1.00 0.00 H new ATOM 0 HB3 SER A 23 15.583 3.342 0.797 1.00 0.00 H new ATOM 0 HG SER A 23 17.005 4.056 -0.943 1.00 0.00 H new ATOM 358 N LEU A 24 13.853 2.988 -2.387 1.00 0.00 N ATOM 359 CA LEU A 24 14.055 2.117 -3.595 1.00 0.00 C ATOM 360 C LEU A 24 14.746 0.802 -3.204 1.00 0.00 C ATOM 361 O LEU A 24 14.430 -0.246 -3.732 1.00 0.00 O ATOM 362 CB LEU A 24 14.882 2.840 -4.671 1.00 0.00 C ATOM 363 CG LEU A 24 14.046 3.956 -5.302 1.00 0.00 C ATOM 364 CD1 LEU A 24 12.737 3.376 -5.841 1.00 0.00 C ATOM 365 CD2 LEU A 24 13.733 5.023 -4.250 1.00 0.00 C ATOM 0 H LEU A 24 12.903 2.976 -2.015 1.00 0.00 H new ATOM 0 HA LEU A 24 13.071 1.894 -4.008 1.00 0.00 H new ATOM 0 HB2 LEU A 24 15.787 3.256 -4.229 1.00 0.00 H new ATOM 0 HB3 LEU A 24 15.198 2.132 -5.437 1.00 0.00 H new ATOM 0 HG LEU A 24 14.609 4.406 -6.120 1.00 0.00 H new ATOM 0 HD11 LEU A 24 12.144 4.173 -6.290 1.00 0.00 H new ATOM 0 HD12 LEU A 24 12.957 2.619 -6.594 1.00 0.00 H new ATOM 0 HD13 LEU A 24 12.176 2.922 -5.024 1.00 0.00 H new ATOM 0 HD21 LEU A 24 13.138 5.816 -4.702 1.00 0.00 H new ATOM 0 HD22 LEU A 24 13.174 4.572 -3.430 1.00 0.00 H new ATOM 0 HD23 LEU A 24 14.664 5.441 -3.868 1.00 0.00 H new ATOM 411 N ALA A 27 12.300 -1.205 -0.666 1.00 0.00 N ATOM 412 CA ALA A 27 11.150 -1.799 -1.405 1.00 0.00 C ATOM 413 C ALA A 27 11.596 -3.088 -2.100 1.00 0.00 C ATOM 414 O ALA A 27 10.901 -4.081 -2.088 1.00 0.00 O ATOM 415 CB ALA A 27 10.647 -0.805 -2.453 1.00 0.00 C ATOM 0 HA ALA A 27 10.348 -2.025 -0.702 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.806 -1.240 -2.993 1.00 0.00 H new ATOM 0 HB2 ALA A 27 10.326 0.112 -1.960 1.00 0.00 H new ATOM 0 HB3 ALA A 27 11.450 -0.578 -3.154 1.00 0.00 H new ATOM 421 N ARG A 28 12.748 -3.080 -2.713 1.00 0.00 N ATOM 422 CA ARG A 28 13.226 -4.305 -3.414 1.00 0.00 C ATOM 423 C ARG A 28 13.287 -5.471 -2.444 1.00 0.00 C ATOM 424 O ARG A 28 12.749 -6.536 -2.674 1.00 0.00 O ATOM 425 CB ARG A 28 14.611 -4.052 -3.985 1.00 0.00 C ATOM 426 CG ARG A 28 14.525 -3.980 -5.508 1.00 0.00 C ATOM 427 CD ARG A 28 15.842 -4.437 -6.120 1.00 0.00 C ATOM 428 NE ARG A 28 16.379 -3.365 -7.018 1.00 0.00 N ATOM 429 CZ ARG A 28 15.624 -2.794 -7.922 1.00 0.00 C ATOM 430 NH1 ARG A 28 14.433 -3.262 -8.195 1.00 0.00 N ATOM 431 NH2 ARG A 28 16.087 -1.779 -8.599 1.00 0.00 N ATOM 0 H ARG A 28 13.378 -2.279 -2.759 1.00 0.00 H new ATOM 0 HA ARG A 28 12.533 -4.547 -4.220 1.00 0.00 H new ATOM 0 HB2 ARG A 28 15.016 -3.121 -3.588 1.00 0.00 H new ATOM 0 HB3 ARG A 28 15.291 -4.849 -3.685 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.710 -4.609 -5.866 1.00 0.00 H new ATOM 0 HG3 ARG A 28 14.302 -2.960 -5.821 1.00 0.00 H new ATOM 0 HD2 ARG A 28 16.562 -4.660 -5.333 1.00 0.00 H new ATOM 0 HD3 ARG A 28 15.692 -5.357 -6.685 1.00 0.00 H new ATOM 0 HE ARG A 28 17.352 -3.074 -6.923 1.00 0.00 H new ATOM 0 HH11 ARG A 28 14.082 -4.082 -7.701 1.00 0.00 H new ATOM 0 HH12 ARG A 28 13.856 -2.807 -8.902 1.00 0.00 H new ATOM 0 HH21 ARG A 28 17.031 -1.436 -8.422 1.00 0.00 H new ATOM 0 HH22 ARG A 28 15.505 -1.329 -9.305 1.00 0.00 H new ATOM 462 N VAL A 30 11.683 -6.144 -0.183 1.00 0.00 N ATOM 463 CA VAL A 30 10.338 -6.632 0.235 1.00 0.00 C ATOM 464 C VAL A 30 9.728 -7.541 -0.845 1.00 0.00 C ATOM 465 O VAL A 30 9.128 -8.551 -0.534 1.00 0.00 O ATOM 466 CB VAL A 30 9.419 -5.432 0.529 1.00 0.00 C ATOM 467 CG1 VAL A 30 8.585 -5.063 -0.702 1.00 0.00 C ATOM 468 CG2 VAL A 30 8.480 -5.793 1.682 1.00 0.00 C ATOM 0 HA VAL A 30 10.443 -7.224 1.144 1.00 0.00 H new ATOM 0 HB VAL A 30 10.039 -4.576 0.795 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.945 -4.213 -0.466 1.00 0.00 H new ATOM 0 HG12 VAL A 30 9.249 -4.800 -1.526 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.967 -5.913 -0.991 1.00 0.00 H new ATOM 0 HG21 VAL A 30 7.826 -4.948 1.896 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.877 -6.657 1.403 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.067 -6.031 2.569 1.00 0.00 H new ATOM 478 N PHE A 31 9.862 -7.209 -2.106 1.00 0.00 N ATOM 479 CA PHE A 31 9.261 -8.097 -3.148 1.00 0.00 C ATOM 480 C PHE A 31 10.223 -8.325 -4.319 1.00 0.00 C ATOM 481 O PHE A 31 10.668 -7.404 -4.972 1.00 0.00 O ATOM 482 CB PHE A 31 7.959 -7.491 -3.690 1.00 0.00 C ATOM 483 CG PHE A 31 7.928 -5.989 -3.498 1.00 0.00 C ATOM 484 CD1 PHE A 31 9.012 -5.194 -3.894 1.00 0.00 C ATOM 485 CD2 PHE A 31 6.795 -5.391 -2.935 1.00 0.00 C ATOM 486 CE1 PHE A 31 8.961 -3.805 -3.723 1.00 0.00 C ATOM 487 CE2 PHE A 31 6.745 -4.003 -2.766 1.00 0.00 C ATOM 488 CZ PHE A 31 7.828 -3.210 -3.158 1.00 0.00 C ATOM 0 H PHE A 31 10.349 -6.383 -2.453 1.00 0.00 H new ATOM 0 HA PHE A 31 9.054 -9.054 -2.669 1.00 0.00 H new ATOM 0 HB2 PHE A 31 7.860 -7.726 -4.750 1.00 0.00 H new ATOM 0 HB3 PHE A 31 7.107 -7.942 -3.182 1.00 0.00 H new ATOM 0 HD1 PHE A 31 9.887 -5.653 -4.331 1.00 0.00 H new ATOM 0 HD2 PHE A 31 5.958 -6.002 -2.630 1.00 0.00 H new ATOM 0 HE1 PHE A 31 9.797 -3.193 -4.028 1.00 0.00 H new ATOM 0 HE2 PHE A 31 5.869 -3.544 -2.332 1.00 0.00 H new ATOM 0 HZ PHE A 31 7.790 -2.139 -3.025 1.00 0.00 H new ATOM 515 N ASP A 33 9.306 -9.523 -6.917 1.00 0.00 N ATOM 516 CA ASP A 33 8.414 -9.472 -8.099 1.00 0.00 C ATOM 517 C ASP A 33 9.106 -8.820 -9.291 1.00 0.00 C ATOM 518 O ASP A 33 9.619 -7.725 -9.203 1.00 0.00 O ATOM 519 CB ASP A 33 7.160 -8.689 -7.741 1.00 0.00 C ATOM 520 CG ASP A 33 6.130 -9.632 -7.116 1.00 0.00 C ATOM 521 OD1 ASP A 33 5.865 -10.665 -7.709 1.00 0.00 O ATOM 522 OD2 ASP A 33 5.624 -9.306 -6.055 1.00 0.00 O ATOM 0 HA ASP A 33 8.154 -10.492 -8.381 1.00 0.00 H new ATOM 0 HB2 ASP A 33 7.405 -7.888 -7.044 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.745 -8.219 -8.633 1.00 0.00 H new ATOM 527 N ALA A 34 9.100 -9.490 -10.415 1.00 0.00 N ATOM 528 CA ALA A 34 9.725 -8.913 -11.635 1.00 0.00 C ATOM 529 C ALA A 34 8.732 -7.935 -12.252 1.00 0.00 C ATOM 530 O ALA A 34 9.099 -6.946 -12.855 1.00 0.00 O ATOM 531 CB ALA A 34 10.051 -10.022 -12.628 1.00 0.00 C ATOM 0 H ALA A 34 8.687 -10.415 -10.537 1.00 0.00 H new ATOM 0 HA ALA A 34 10.652 -8.400 -11.380 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.508 -9.590 -13.518 1.00 0.00 H new ATOM 0 HB2 ALA A 34 10.744 -10.728 -12.170 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.134 -10.542 -12.907 1.00 0.00 H new ATOM 554 N GLN A 36 5.985 -6.417 -10.374 1.00 0.00 N ATOM 555 CA GLN A 36 5.903 -5.330 -9.371 1.00 0.00 C ATOM 556 C GLN A 36 7.191 -4.532 -9.438 1.00 0.00 C ATOM 557 O GLN A 36 7.174 -3.330 -9.393 1.00 0.00 O ATOM 558 CB GLN A 36 5.716 -5.881 -7.969 1.00 0.00 C ATOM 559 CG GLN A 36 4.460 -6.755 -7.896 1.00 0.00 C ATOM 560 CD GLN A 36 3.327 -6.114 -8.706 1.00 0.00 C ATOM 561 OE1 GLN A 36 3.042 -6.535 -9.810 1.00 0.00 O ATOM 562 NE2 GLN A 36 2.666 -5.108 -8.200 1.00 0.00 N ATOM 0 HA GLN A 36 5.041 -4.701 -9.594 1.00 0.00 H new ATOM 0 HB2 GLN A 36 6.590 -6.466 -7.683 1.00 0.00 H new ATOM 0 HB3 GLN A 36 5.636 -5.059 -7.257 1.00 0.00 H new ATOM 0 HG2 GLN A 36 4.677 -7.751 -8.283 1.00 0.00 H new ATOM 0 HG3 GLN A 36 4.152 -6.877 -6.858 1.00 0.00 H new ATOM 0 HE21 GLN A 36 2.905 -4.755 -7.273 1.00 0.00 H new ATOM 0 HE22 GLN A 36 1.910 -4.675 -8.731 1.00 0.00 H new ATOM 571 N THR A 37 8.321 -5.176 -9.571 1.00 0.00 N ATOM 572 CA THR A 37 9.586 -4.378 -9.652 1.00 0.00 C ATOM 573 C THR A 37 9.333 -3.147 -10.529 1.00 0.00 C ATOM 574 O THR A 37 9.455 -2.031 -10.090 1.00 0.00 O ATOM 575 CB THR A 37 10.719 -5.209 -10.254 1.00 0.00 C ATOM 576 OG1 THR A 37 10.180 -6.316 -10.947 1.00 0.00 O ATOM 577 CG2 THR A 37 11.636 -5.704 -9.140 1.00 0.00 C ATOM 0 H THR A 37 8.426 -6.189 -9.626 1.00 0.00 H new ATOM 0 HA THR A 37 9.882 -4.077 -8.647 1.00 0.00 H new ATOM 0 HB THR A 37 11.290 -4.591 -10.947 1.00 0.00 H new ATOM 0 HG1 THR A 37 9.999 -6.064 -11.877 1.00 0.00 H new ATOM 0 HG21 THR A 37 12.444 -6.296 -9.570 1.00 0.00 H new ATOM 0 HG22 THR A 37 12.056 -4.850 -8.608 1.00 0.00 H new ATOM 0 HG23 THR A 37 11.065 -6.319 -8.445 1.00 0.00 H new ATOM 585 N ASP A 38 8.946 -3.347 -11.754 1.00 0.00 N ATOM 586 CA ASP A 38 8.658 -2.186 -12.648 1.00 0.00 C ATOM 587 C ASP A 38 7.249 -1.636 -12.367 1.00 0.00 C ATOM 588 O ASP A 38 7.111 -0.530 -11.902 1.00 0.00 O ATOM 589 CB ASP A 38 8.793 -2.646 -14.093 1.00 0.00 C ATOM 590 CG ASP A 38 8.033 -1.702 -15.029 1.00 0.00 C ATOM 591 OD1 ASP A 38 6.854 -1.933 -15.243 1.00 0.00 O ATOM 592 OD2 ASP A 38 8.643 -0.765 -15.518 1.00 0.00 O ATOM 0 H ASP A 38 8.815 -4.265 -12.180 1.00 0.00 H new ATOM 0 HA ASP A 38 9.367 -1.379 -12.461 1.00 0.00 H new ATOM 0 HB2 ASP A 38 9.846 -2.677 -14.374 1.00 0.00 H new ATOM 0 HB3 ASP A 38 8.406 -3.660 -14.196 1.00 0.00 H new ATOM 614 N PHE A 40 5.158 -1.680 -9.996 1.00 0.00 N ATOM 615 CA PHE A 40 5.245 -0.970 -8.695 1.00 0.00 C ATOM 616 C PHE A 40 5.882 0.413 -8.895 1.00 0.00 C ATOM 617 O PHE A 40 5.376 1.402 -8.419 1.00 0.00 O ATOM 618 CB PHE A 40 6.128 -1.823 -7.788 1.00 0.00 C ATOM 619 CG PHE A 40 5.964 -1.473 -6.344 1.00 0.00 C ATOM 620 CD1 PHE A 40 6.513 -0.293 -5.833 1.00 0.00 C ATOM 621 CD2 PHE A 40 5.291 -2.362 -5.507 1.00 0.00 C ATOM 622 CE1 PHE A 40 6.382 0.002 -4.474 1.00 0.00 C ATOM 623 CE2 PHE A 40 5.164 -2.073 -4.146 1.00 0.00 C ATOM 624 CZ PHE A 40 5.710 -0.890 -3.629 1.00 0.00 C ATOM 0 HA PHE A 40 4.257 -0.826 -8.259 1.00 0.00 H new ATOM 0 HB2 PHE A 40 5.885 -2.876 -7.934 1.00 0.00 H new ATOM 0 HB3 PHE A 40 7.172 -1.694 -8.075 1.00 0.00 H new ATOM 0 HD1 PHE A 40 7.037 0.388 -6.487 1.00 0.00 H new ATOM 0 HD2 PHE A 40 4.869 -3.271 -5.909 1.00 0.00 H new ATOM 0 HE1 PHE A 40 6.798 0.916 -4.076 1.00 0.00 H new ATOM 0 HE2 PHE A 40 4.646 -2.760 -3.493 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.612 -0.666 -2.577 1.00 0.00 H new ATOM 634 N TRP A 41 7.007 0.474 -9.568 1.00 0.00 N ATOM 635 CA TRP A 41 7.709 1.780 -9.785 1.00 0.00 C ATOM 636 C TRP A 41 7.109 2.597 -10.958 1.00 0.00 C ATOM 637 O TRP A 41 6.551 3.655 -10.755 1.00 0.00 O ATOM 638 CB TRP A 41 9.191 1.510 -10.087 1.00 0.00 C ATOM 639 CG TRP A 41 9.916 0.895 -8.932 1.00 0.00 C ATOM 640 CD1 TRP A 41 10.759 -0.158 -9.053 1.00 0.00 C ATOM 641 CD2 TRP A 41 9.922 1.262 -7.518 1.00 0.00 C ATOM 642 NE1 TRP A 41 11.260 -0.478 -7.806 1.00 0.00 N ATOM 643 CE2 TRP A 41 10.778 0.369 -6.828 1.00 0.00 C ATOM 644 CE3 TRP A 41 9.273 2.262 -6.772 1.00 0.00 C ATOM 645 CZ2 TRP A 41 10.981 0.464 -5.452 1.00 0.00 C ATOM 646 CZ3 TRP A 41 9.477 2.361 -5.385 1.00 0.00 C ATOM 647 CH2 TRP A 41 10.329 1.464 -4.727 1.00 0.00 C ATOM 0 H TRP A 41 7.474 -0.334 -9.980 1.00 0.00 H new ATOM 0 HA TRP A 41 7.586 2.366 -8.874 1.00 0.00 H new ATOM 0 HB2 TRP A 41 9.266 0.849 -10.951 1.00 0.00 H new ATOM 0 HB3 TRP A 41 9.678 2.447 -10.359 1.00 0.00 H new ATOM 0 HD1 TRP A 41 11.001 -0.665 -9.975 1.00 0.00 H new ATOM 0 HE1 TRP A 41 11.907 -1.246 -7.629 1.00 0.00 H new ATOM 0 HE3 TRP A 41 8.613 2.959 -7.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 11.638 -0.231 -4.950 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 8.974 3.134 -4.823 1.00 0.00 H new ATOM 0 HH2 TRP A 41 10.481 1.546 -3.661 1.00 0.00 H new ATOM 658 N SER A 42 7.278 2.148 -12.183 1.00 0.00 N ATOM 659 CA SER A 42 6.787 2.917 -13.373 1.00 0.00 C ATOM 660 C SER A 42 5.396 3.496 -13.163 1.00 0.00 C ATOM 661 O SER A 42 5.223 4.688 -13.000 1.00 0.00 O ATOM 662 CB SER A 42 6.786 1.997 -14.599 1.00 0.00 C ATOM 663 OG SER A 42 5.542 2.108 -15.282 1.00 0.00 O ATOM 0 H SER A 42 7.742 1.269 -12.410 1.00 0.00 H new ATOM 0 HA SER A 42 7.462 3.759 -13.524 1.00 0.00 H new ATOM 0 HB2 SER A 42 7.604 2.265 -15.268 1.00 0.00 H new ATOM 0 HB3 SER A 42 6.952 0.965 -14.291 1.00 0.00 H new ATOM 0 HG SER A 42 5.546 1.520 -16.066 1.00 0.00 H new ATOM 669 N LYS A 43 4.410 2.669 -13.199 1.00 0.00 N ATOM 670 CA LYS A 43 3.006 3.153 -13.036 1.00 0.00 C ATOM 671 C LYS A 43 2.698 3.423 -11.561 1.00 0.00 C ATOM 672 O LYS A 43 1.579 3.267 -11.115 1.00 0.00 O ATOM 673 CB LYS A 43 2.049 2.088 -13.560 1.00 0.00 C ATOM 674 CG LYS A 43 2.214 0.824 -12.723 1.00 0.00 C ATOM 675 CD LYS A 43 1.012 -0.096 -12.948 1.00 0.00 C ATOM 676 CE LYS A 43 0.935 -0.482 -14.427 1.00 0.00 C ATOM 677 NZ LYS A 43 -0.450 -0.259 -14.928 1.00 0.00 N ATOM 0 H LYS A 43 4.505 1.663 -13.336 1.00 0.00 H new ATOM 0 HA LYS A 43 2.884 4.080 -13.596 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.021 2.445 -13.506 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.258 1.876 -14.609 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.135 0.310 -12.998 1.00 0.00 H new ATOM 0 HG3 LYS A 43 2.296 1.082 -11.667 1.00 0.00 H new ATOM 0 HD2 LYS A 43 1.105 -0.990 -12.332 1.00 0.00 H new ATOM 0 HD3 LYS A 43 0.094 0.407 -12.644 1.00 0.00 H new ATOM 0 HE2 LYS A 43 1.642 0.112 -15.006 1.00 0.00 H new ATOM 0 HE3 LYS A 43 1.216 -1.527 -14.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -0.502 -0.521 -15.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -1.115 -0.844 -14.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -0.701 0.744 -14.819 1.00 0.00 H new ATOM 691 N TYR A 44 3.674 3.831 -10.799 1.00 0.00 N ATOM 692 CA TYR A 44 3.429 4.114 -9.358 1.00 0.00 C ATOM 693 C TYR A 44 2.793 5.498 -9.178 1.00 0.00 C ATOM 694 O TYR A 44 2.878 6.089 -8.119 1.00 0.00 O ATOM 695 CB TYR A 44 4.752 4.068 -8.587 1.00 0.00 C ATOM 696 CG TYR A 44 4.468 3.804 -7.121 1.00 0.00 C ATOM 697 CD1 TYR A 44 3.163 3.943 -6.617 1.00 0.00 C ATOM 698 CD2 TYR A 44 5.508 3.427 -6.265 1.00 0.00 C ATOM 699 CE1 TYR A 44 2.900 3.703 -5.265 1.00 0.00 C ATOM 700 CE2 TYR A 44 5.247 3.187 -4.910 1.00 0.00 C ATOM 701 CZ TYR A 44 3.943 3.325 -4.409 1.00 0.00 C ATOM 702 OH TYR A 44 3.690 3.089 -3.073 1.00 0.00 O ATOM 0 H TYR A 44 4.633 3.981 -11.113 1.00 0.00 H new ATOM 0 HA TYR A 44 2.747 3.356 -8.972 1.00 0.00 H new ATOM 0 HB2 TYR A 44 5.395 3.286 -8.991 1.00 0.00 H new ATOM 0 HB3 TYR A 44 5.286 5.011 -8.702 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.360 4.236 -7.277 1.00 0.00 H new ATOM 0 HD2 TYR A 44 6.512 3.321 -6.649 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.896 3.809 -4.882 1.00 0.00 H new ATOM 0 HE2 TYR A 44 6.050 2.895 -4.250 1.00 0.00 H new ATOM 0 HH TYR A 44 4.449 2.613 -2.675 1.00 0.00 H new ATOM 712 N LYS A 45 2.141 6.018 -10.183 1.00 0.00 N ATOM 713 CA LYS A 45 1.494 7.350 -10.035 1.00 0.00 C ATOM 714 C LYS A 45 0.063 7.145 -9.534 1.00 0.00 C ATOM 715 O LYS A 45 -0.835 7.895 -9.859 1.00 0.00 O ATOM 716 CB LYS A 45 1.464 8.058 -11.391 1.00 0.00 C ATOM 717 CG LYS A 45 0.735 7.177 -12.408 1.00 0.00 C ATOM 718 CD LYS A 45 1.619 6.977 -13.640 1.00 0.00 C ATOM 719 CE LYS A 45 1.237 7.998 -14.713 1.00 0.00 C ATOM 720 NZ LYS A 45 1.937 7.667 -15.985 1.00 0.00 N ATOM 0 H LYS A 45 2.030 5.578 -11.097 1.00 0.00 H new ATOM 0 HA LYS A 45 2.054 7.960 -9.326 1.00 0.00 H new ATOM 0 HB2 LYS A 45 0.961 9.020 -11.300 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.480 8.260 -11.731 1.00 0.00 H new ATOM 0 HG2 LYS A 45 0.493 6.213 -11.961 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -0.208 7.641 -12.696 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.669 7.093 -13.370 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.499 5.965 -14.027 1.00 0.00 H new ATOM 0 HE2 LYS A 45 0.158 7.993 -14.867 1.00 0.00 H new ATOM 0 HE3 LYS A 45 1.508 9.002 -14.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.678 8.361 -16.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.965 7.693 -15.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.658 6.715 -16.297 1.00 0.00 H new ATOM 734 N ASP A 46 -0.153 6.122 -8.754 1.00 0.00 N ATOM 735 CA ASP A 46 -1.519 5.843 -8.238 1.00 0.00 C ATOM 736 C ASP A 46 -1.566 6.097 -6.731 1.00 0.00 C ATOM 737 O ASP A 46 -2.562 5.848 -6.083 1.00 0.00 O ATOM 738 CB ASP A 46 -1.856 4.376 -8.507 1.00 0.00 C ATOM 739 CG ASP A 46 -3.335 4.249 -8.873 1.00 0.00 C ATOM 740 OD1 ASP A 46 -4.153 4.790 -8.147 1.00 0.00 O ATOM 741 OD2 ASP A 46 -3.625 3.614 -9.874 1.00 0.00 O ATOM 0 H ASP A 46 0.565 5.464 -8.451 1.00 0.00 H new ATOM 0 HA ASP A 46 -2.237 6.495 -8.736 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -1.236 3.993 -9.317 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.636 3.774 -7.625 1.00 0.00 H new ATOM 746 N GLY A 47 -0.495 6.575 -6.163 1.00 0.00 N ATOM 747 CA GLY A 47 -0.492 6.818 -4.691 1.00 0.00 C ATOM 748 C GLY A 47 -0.518 5.467 -3.974 1.00 0.00 C ATOM 749 O GLY A 47 -0.813 5.383 -2.801 1.00 0.00 O ATOM 0 H GLY A 47 0.372 6.807 -6.648 1.00 0.00 H new ATOM 0 HA2 GLY A 47 0.395 7.383 -4.402 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.358 7.415 -4.404 1.00 0.00 H new ATOM 753 N ASP A 48 -0.213 4.412 -4.685 1.00 0.00 N ATOM 754 CA ASP A 48 -0.216 3.044 -4.067 1.00 0.00 C ATOM 755 C ASP A 48 -1.644 2.482 -4.072 1.00 0.00 C ATOM 756 O ASP A 48 -1.909 1.449 -3.498 1.00 0.00 O ATOM 757 CB ASP A 48 0.360 3.121 -2.635 1.00 0.00 C ATOM 758 CG ASP A 48 -0.739 2.976 -1.571 1.00 0.00 C ATOM 759 OD1 ASP A 48 -1.165 1.857 -1.336 1.00 0.00 O ATOM 760 OD2 ASP A 48 -1.127 3.984 -1.003 1.00 0.00 O ATOM 0 H ASP A 48 0.040 4.436 -5.673 1.00 0.00 H new ATOM 0 HA ASP A 48 0.414 2.370 -4.647 1.00 0.00 H new ATOM 0 HB2 ASP A 48 1.104 2.336 -2.499 1.00 0.00 H new ATOM 0 HB3 ASP A 48 0.874 4.073 -2.500 1.00 0.00 H new ATOM 765 N GLN A 49 -2.559 3.157 -4.722 1.00 0.00 N ATOM 766 CA GLN A 49 -3.976 2.672 -4.792 1.00 0.00 C ATOM 767 C GLN A 49 -4.704 2.835 -3.446 1.00 0.00 C ATOM 768 O GLN A 49 -5.917 2.880 -3.404 1.00 0.00 O ATOM 769 CB GLN A 49 -4.004 1.208 -5.219 1.00 0.00 C ATOM 770 CG GLN A 49 -3.614 1.104 -6.692 1.00 0.00 C ATOM 771 CD GLN A 49 -4.707 1.741 -7.553 1.00 0.00 C ATOM 772 OE1 GLN A 49 -5.642 2.320 -7.036 1.00 0.00 O ATOM 773 NE2 GLN A 49 -4.632 1.655 -8.852 1.00 0.00 N ATOM 0 H GLN A 49 -2.384 4.034 -5.213 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.498 3.282 -5.530 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.316 0.626 -4.607 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.999 0.791 -5.064 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.662 1.606 -6.864 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.479 0.059 -6.971 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.847 1.169 -9.286 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -5.358 2.074 -9.434 1.00 0.00 H new ATOM 782 N CYS A 50 -4.000 2.927 -2.349 1.00 0.00 N ATOM 783 CA CYS A 50 -4.700 3.089 -1.044 1.00 0.00 C ATOM 784 C CYS A 50 -4.542 4.531 -0.557 1.00 0.00 C ATOM 785 O CYS A 50 -5.300 4.999 0.269 1.00 0.00 O ATOM 786 CB CYS A 50 -4.102 2.132 -0.011 1.00 0.00 C ATOM 787 SG CYS A 50 -5.151 2.111 1.466 1.00 0.00 S ATOM 0 H CYS A 50 -2.982 2.897 -2.301 1.00 0.00 H new ATOM 0 HA CYS A 50 -5.758 2.861 -1.173 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -4.025 1.129 -0.430 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -3.092 2.447 0.251 1.00 0.00 H new ATOM 792 N GLU A 51 -3.566 5.243 -1.058 1.00 0.00 N ATOM 793 CA GLU A 51 -3.377 6.647 -0.614 1.00 0.00 C ATOM 794 C GLU A 51 -4.720 7.387 -0.704 1.00 0.00 C ATOM 795 O GLU A 51 -5.440 7.255 -1.673 1.00 0.00 O ATOM 796 CB GLU A 51 -2.354 7.337 -1.520 1.00 0.00 C ATOM 797 CG GLU A 51 -2.229 8.809 -1.121 1.00 0.00 C ATOM 798 CD GLU A 51 -1.282 9.525 -2.086 1.00 0.00 C ATOM 799 OE1 GLU A 51 -0.567 8.842 -2.802 1.00 0.00 O ATOM 800 OE2 GLU A 51 -1.288 10.746 -2.094 1.00 0.00 O ATOM 0 H GLU A 51 -2.897 4.911 -1.752 1.00 0.00 H new ATOM 0 HA GLU A 51 -3.016 6.661 0.414 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -1.386 6.843 -1.436 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -2.663 7.257 -2.562 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -3.209 9.285 -1.138 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -1.853 8.889 -0.101 1.00 0.00 H new ATOM 807 N GLY A 52 -5.064 8.168 0.286 1.00 0.00 N ATOM 808 CA GLY A 52 -6.358 8.910 0.234 1.00 0.00 C ATOM 809 C GLY A 52 -7.415 8.184 1.072 1.00 0.00 C ATOM 810 O GLY A 52 -8.473 8.716 1.345 1.00 0.00 O ATOM 0 H GLY A 52 -4.507 8.324 1.126 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -6.220 9.924 0.608 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -6.696 8.995 -0.799 1.00 0.00 H new ATOM 814 N HIS A 53 -7.143 6.976 1.482 1.00 0.00 N ATOM 815 CA HIS A 53 -8.139 6.226 2.299 1.00 0.00 C ATOM 816 C HIS A 53 -9.430 6.046 1.491 1.00 0.00 C ATOM 817 O HIS A 53 -10.460 6.585 1.842 1.00 0.00 O ATOM 818 CB HIS A 53 -8.442 7.004 3.582 1.00 0.00 C ATOM 819 CG HIS A 53 -9.205 6.125 4.532 1.00 0.00 C ATOM 820 ND1 HIS A 53 -10.081 5.089 4.321 1.00 0.00 N flip ATOM 821 CD2 HIS A 53 -9.106 6.263 5.907 1.00 0.00 C flip ATOM 822 CE1 HIS A 53 -10.521 4.591 5.544 1.00 0.00 C flip ATOM 823 NE2 HIS A 53 -9.903 5.334 6.467 1.00 0.00 N flip ATOM 0 H HIS A 53 -6.276 6.476 1.287 1.00 0.00 H new ATOM 0 HA HIS A 53 -7.733 5.248 2.558 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -7.514 7.338 4.045 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -9.022 7.897 3.350 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -10.366 4.738 3.407 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -8.500 6.985 6.434 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -11.213 3.779 5.711 1.00 0.00 H new ATOM 831 N PRO A 54 -9.328 5.290 0.428 1.00 0.00 N ATOM 832 CA PRO A 54 -10.474 5.016 -0.461 1.00 0.00 C ATOM 833 C PRO A 54 -11.615 4.351 0.314 1.00 0.00 C ATOM 834 O PRO A 54 -12.777 4.629 0.089 1.00 0.00 O ATOM 835 CB PRO A 54 -9.924 4.054 -1.520 1.00 0.00 C ATOM 836 CG PRO A 54 -8.410 3.864 -1.249 1.00 0.00 C ATOM 837 CD PRO A 54 -8.063 4.649 0.024 1.00 0.00 C ATOM 0 HA PRO A 54 -10.880 5.929 -0.896 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -10.443 3.097 -1.473 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -10.085 4.455 -2.521 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -8.173 2.807 -1.124 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -7.822 4.224 -2.093 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -7.687 3.989 0.806 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -7.287 5.390 -0.168 1.00 0.00 H new ATOM 845 N CYS A 55 -11.292 3.474 1.218 1.00 0.00 N ATOM 846 CA CYS A 55 -12.361 2.786 2.003 1.00 0.00 C ATOM 847 C CYS A 55 -12.973 3.777 2.999 1.00 0.00 C ATOM 848 O CYS A 55 -12.494 4.882 3.161 1.00 0.00 O ATOM 849 CB CYS A 55 -11.774 1.590 2.770 1.00 0.00 C ATOM 850 SG CYS A 55 -10.377 0.874 1.859 1.00 0.00 S ATOM 0 H CYS A 55 -10.337 3.201 1.451 1.00 0.00 H new ATOM 0 HA CYS A 55 -13.128 2.424 1.318 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -11.445 1.910 3.759 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -12.544 0.833 2.920 1.00 0.00 H new ATOM 855 N LEU A 56 -14.028 3.391 3.667 1.00 0.00 N ATOM 856 CA LEU A 56 -14.669 4.309 4.648 1.00 0.00 C ATOM 857 C LEU A 56 -15.207 3.513 5.829 1.00 0.00 C ATOM 858 O LEU A 56 -15.024 2.320 5.933 1.00 0.00 O ATOM 859 CB LEU A 56 -15.848 5.028 4.001 1.00 0.00 C ATOM 860 CG LEU A 56 -15.437 6.372 3.395 1.00 0.00 C ATOM 861 CD1 LEU A 56 -16.691 7.232 3.260 1.00 0.00 C ATOM 862 CD2 LEU A 56 -14.439 7.093 4.305 1.00 0.00 C ATOM 0 H LEU A 56 -14.473 2.478 3.574 1.00 0.00 H new ATOM 0 HA LEU A 56 -13.920 5.028 4.979 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -16.276 4.395 3.223 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -16.627 5.189 4.746 1.00 0.00 H new ATOM 0 HG LEU A 56 -14.966 6.204 2.426 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -16.425 8.198 2.830 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -17.408 6.730 2.610 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -17.136 7.383 4.243 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -14.160 8.046 3.856 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -14.897 7.271 5.278 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -13.549 6.476 4.430 1.00 0.00 H new ATOM 874 N ASN A 57 -15.883 4.187 6.714 1.00 0.00 N ATOM 875 CA ASN A 57 -16.451 3.512 7.908 1.00 0.00 C ATOM 876 C ASN A 57 -15.410 2.578 8.508 1.00 0.00 C ATOM 877 O ASN A 57 -15.605 1.389 8.605 1.00 0.00 O ATOM 878 CB ASN A 57 -17.718 2.731 7.531 1.00 0.00 C ATOM 879 CG ASN A 57 -18.908 3.689 7.418 1.00 0.00 C ATOM 880 OD1 ASN A 57 -18.728 4.885 6.940 1.00 0.00 O flip ATOM 881 ND2 ASN A 57 -20.018 3.339 7.768 1.00 0.00 N flip ATOM 0 H ASN A 57 -16.068 5.189 6.659 1.00 0.00 H new ATOM 0 HA ASN A 57 -16.723 4.265 8.647 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -17.567 2.212 6.585 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -17.923 1.969 8.283 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -20.162 2.402 8.143 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -20.805 3.983 7.686 1.00 0.00 H new ATOM 888 N GLN A 58 -14.310 3.119 8.944 1.00 0.00 N ATOM 889 CA GLN A 58 -13.275 2.266 9.584 1.00 0.00 C ATOM 890 C GLN A 58 -13.071 1.006 8.750 1.00 0.00 C ATOM 891 O GLN A 58 -12.807 -0.062 9.267 1.00 0.00 O ATOM 892 CB GLN A 58 -13.761 1.877 10.984 1.00 0.00 C ATOM 893 CG GLN A 58 -14.745 2.937 11.510 1.00 0.00 C ATOM 894 CD GLN A 58 -15.440 2.414 12.767 1.00 0.00 C ATOM 895 OE1 GLN A 58 -16.630 2.169 12.760 1.00 0.00 O ATOM 896 NE2 GLN A 58 -14.743 2.235 13.856 1.00 0.00 N ATOM 0 H GLN A 58 -14.083 4.112 8.885 1.00 0.00 H new ATOM 0 HA GLN A 58 -12.332 2.809 9.652 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -14.246 0.902 10.952 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -12.912 1.788 11.662 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -14.213 3.862 11.735 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -15.485 3.172 10.745 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -13.744 2.441 13.862 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -15.197 1.889 14.701 1.00 0.00 H new ATOM 905 N GLY A 59 -13.199 1.125 7.464 1.00 0.00 N ATOM 906 CA GLY A 59 -13.024 -0.060 6.580 1.00 0.00 C ATOM 907 C GLY A 59 -11.535 -0.321 6.358 1.00 0.00 C ATOM 908 O GLY A 59 -10.723 0.581 6.402 1.00 0.00 O ATOM 0 H GLY A 59 -13.419 1.996 6.981 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -13.493 -0.935 7.031 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -13.520 0.111 5.624 1.00 0.00 H new ATOM 912 N HIS A 60 -11.172 -1.549 6.110 1.00 0.00 N ATOM 913 CA HIS A 60 -9.738 -1.865 5.874 1.00 0.00 C ATOM 914 C HIS A 60 -9.387 -1.494 4.434 1.00 0.00 C ATOM 915 O HIS A 60 -10.252 -1.198 3.637 1.00 0.00 O ATOM 916 CB HIS A 60 -9.500 -3.358 6.097 1.00 0.00 C ATOM 917 CG HIS A 60 -8.467 -3.545 7.173 1.00 0.00 C ATOM 918 ND1 HIS A 60 -8.638 -4.443 8.215 1.00 0.00 N ATOM 919 CD2 HIS A 60 -7.244 -2.958 7.380 1.00 0.00 C ATOM 920 CE1 HIS A 60 -7.543 -4.372 8.994 1.00 0.00 C ATOM 921 NE2 HIS A 60 -6.662 -3.482 8.531 1.00 0.00 N ATOM 0 H HIS A 60 -11.807 -2.346 6.061 1.00 0.00 H new ATOM 0 HA HIS A 60 -9.112 -1.300 6.564 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -10.431 -3.847 6.383 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -9.165 -3.826 5.171 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -6.800 -2.204 6.746 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -7.395 -4.963 9.886 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -5.757 -3.238 8.934 1.00 0.00 H new ATOM 929 N CYS A 61 -8.129 -1.495 4.091 1.00 0.00 N ATOM 930 CA CYS A 61 -7.750 -1.125 2.699 1.00 0.00 C ATOM 931 C CYS A 61 -6.611 -2.024 2.206 1.00 0.00 C ATOM 932 O CYS A 61 -5.566 -2.110 2.819 1.00 0.00 O ATOM 933 CB CYS A 61 -7.274 0.330 2.682 1.00 0.00 C ATOM 934 SG CYS A 61 -6.566 0.725 1.062 1.00 0.00 S ATOM 0 H CYS A 61 -7.353 -1.734 4.708 1.00 0.00 H new ATOM 0 HA CYS A 61 -8.615 -1.250 2.048 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -8.108 0.998 2.897 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -6.530 0.488 3.463 1.00 0.00 H new ATOM 939 N LYS A 62 -6.791 -2.665 1.083 1.00 0.00 N ATOM 940 CA LYS A 62 -5.707 -3.520 0.532 1.00 0.00 C ATOM 941 C LYS A 62 -5.161 -2.808 -0.703 1.00 0.00 C ATOM 942 O LYS A 62 -5.565 -1.705 -1.004 1.00 0.00 O ATOM 943 CB LYS A 62 -6.263 -4.896 0.147 1.00 0.00 C ATOM 944 CG LYS A 62 -6.663 -5.658 1.413 1.00 0.00 C ATOM 945 CD LYS A 62 -8.170 -5.922 1.402 1.00 0.00 C ATOM 946 CE LYS A 62 -8.435 -7.379 1.781 1.00 0.00 C ATOM 947 NZ LYS A 62 -8.432 -8.220 0.550 1.00 0.00 N ATOM 0 H LYS A 62 -7.644 -2.632 0.524 1.00 0.00 H new ATOM 0 HA LYS A 62 -4.920 -3.674 1.271 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -7.126 -4.781 -0.509 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -5.514 -5.460 -0.408 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -6.119 -6.601 1.468 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -6.392 -5.081 2.297 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -8.672 -5.256 2.104 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -8.580 -5.712 0.414 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -7.672 -7.730 2.476 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -9.395 -7.465 2.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -8.612 -9.212 0.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -9.175 -7.889 -0.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -7.506 -8.146 0.082 1.00 0.00 H new ATOM 974 N GLY A 64 -2.335 -3.291 -4.500 1.00 0.00 N ATOM 975 CA GLY A 64 -1.815 -4.217 -5.545 1.00 0.00 C ATOM 976 C GLY A 64 -1.543 -3.446 -6.841 1.00 0.00 C ATOM 977 O GLY A 64 -1.846 -3.912 -7.918 1.00 0.00 O ATOM 0 HA2 GLY A 64 -0.899 -4.694 -5.197 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.537 -5.012 -5.730 1.00 0.00 H new ATOM 981 N ILE A 65 -0.974 -2.270 -6.741 1.00 0.00 N ATOM 982 CA ILE A 65 -0.679 -1.455 -7.963 1.00 0.00 C ATOM 983 C ILE A 65 -1.912 -1.410 -8.877 1.00 0.00 C ATOM 984 O ILE A 65 -2.700 -0.490 -8.801 1.00 0.00 O ATOM 985 CB ILE A 65 0.515 -2.050 -8.720 1.00 0.00 C ATOM 986 CG1 ILE A 65 1.845 -1.653 -8.051 1.00 0.00 C ATOM 987 CG2 ILE A 65 0.524 -1.544 -10.165 1.00 0.00 C ATOM 988 CD1 ILE A 65 1.790 -0.200 -7.557 1.00 0.00 C ATOM 0 H ILE A 65 -0.699 -1.836 -5.860 1.00 0.00 H new ATOM 0 HA ILE A 65 -0.430 -0.439 -7.656 1.00 0.00 H new ATOM 0 HB ILE A 65 0.414 -3.135 -8.702 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.050 -2.320 -7.214 1.00 0.00 H new ATOM 0 HG13 ILE A 65 2.664 -1.771 -8.760 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.375 -1.972 -10.695 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -0.400 -1.843 -10.661 1.00 0.00 H new ATOM 0 HG23 ILE A 65 0.603 -0.457 -10.169 1.00 0.00 H new ATOM 0 HD11 ILE A 65 2.739 0.061 -7.088 1.00 0.00 H new ATOM 0 HD12 ILE A 65 1.608 0.465 -8.401 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.984 -0.093 -6.831 1.00 0.00 H new ATOM 1000 N GLY A 66 -2.070 -2.387 -9.744 1.00 0.00 N ATOM 1001 CA GLY A 66 -3.246 -2.409 -10.675 1.00 0.00 C ATOM 1002 C GLY A 66 -4.454 -1.748 -10.008 1.00 0.00 C ATOM 1003 O GLY A 66 -5.207 -1.029 -10.634 1.00 0.00 O ATOM 0 H GLY A 66 -1.430 -3.174 -9.846 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -2.999 -1.886 -11.599 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -3.487 -3.437 -10.946 1.00 0.00 H new ATOM 1007 N ASP A 67 -4.627 -1.968 -8.734 1.00 0.00 N ATOM 1008 CA ASP A 67 -5.765 -1.334 -8.014 1.00 0.00 C ATOM 1009 C ASP A 67 -5.671 -1.658 -6.522 1.00 0.00 C ATOM 1010 O ASP A 67 -4.598 -1.826 -5.979 1.00 0.00 O ATOM 1011 CB ASP A 67 -7.097 -1.831 -8.578 1.00 0.00 C ATOM 1012 CG ASP A 67 -7.398 -3.234 -8.046 1.00 0.00 C ATOM 1013 OD1 ASP A 67 -6.468 -4.018 -7.939 1.00 0.00 O ATOM 1014 OD2 ASP A 67 -8.552 -3.502 -7.755 1.00 0.00 O ATOM 0 H ASP A 67 -4.028 -2.561 -8.160 1.00 0.00 H new ATOM 0 HA ASP A 67 -5.715 -0.254 -8.152 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -7.898 -1.147 -8.298 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -7.057 -1.847 -9.667 1.00 0.00 H new ATOM 1019 N TYR A 68 -6.787 -1.725 -5.849 1.00 0.00 N ATOM 1020 CA TYR A 68 -6.759 -2.009 -4.389 1.00 0.00 C ATOM 1021 C TYR A 68 -8.133 -2.513 -3.937 1.00 0.00 C ATOM 1022 O TYR A 68 -9.155 -2.008 -4.356 1.00 0.00 O ATOM 1023 CB TYR A 68 -6.440 -0.717 -3.643 1.00 0.00 C ATOM 1024 CG TYR A 68 -7.363 0.380 -4.132 1.00 0.00 C ATOM 1025 CD1 TYR A 68 -7.251 0.850 -5.446 1.00 0.00 C ATOM 1026 CD2 TYR A 68 -8.334 0.920 -3.280 1.00 0.00 C ATOM 1027 CE1 TYR A 68 -8.097 1.853 -5.909 1.00 0.00 C ATOM 1028 CE2 TYR A 68 -9.187 1.930 -3.745 1.00 0.00 C ATOM 1029 CZ TYR A 68 -9.069 2.397 -5.060 1.00 0.00 C ATOM 1030 OH TYR A 68 -9.910 3.391 -5.517 1.00 0.00 O ATOM 0 H TYR A 68 -7.716 -1.595 -6.248 1.00 0.00 H new ATOM 0 HA TYR A 68 -6.004 -2.766 -4.178 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -6.564 -0.862 -2.570 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -5.400 -0.435 -3.808 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -6.504 0.432 -6.104 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -8.425 0.559 -2.266 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -8.004 2.212 -6.923 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -9.936 2.348 -3.089 1.00 0.00 H new ATOM 0 HH TYR A 68 -10.525 3.654 -4.801 1.00 0.00 H new ATOM 1040 N THR A 69 -8.169 -3.496 -3.083 1.00 0.00 N ATOM 1041 CA THR A 69 -9.469 -4.020 -2.606 1.00 0.00 C ATOM 1042 C THR A 69 -9.721 -3.528 -1.182 1.00 0.00 C ATOM 1043 O THR A 69 -8.959 -3.807 -0.285 1.00 0.00 O ATOM 1044 CB THR A 69 -9.395 -5.535 -2.614 1.00 0.00 C ATOM 1045 OG1 THR A 69 -8.443 -5.972 -1.655 1.00 0.00 O ATOM 1046 CG2 THR A 69 -8.971 -5.986 -4.001 1.00 0.00 C ATOM 0 H THR A 69 -7.347 -3.959 -2.695 1.00 0.00 H new ATOM 0 HA THR A 69 -10.279 -3.677 -3.249 1.00 0.00 H new ATOM 0 HB THR A 69 -10.367 -5.960 -2.363 1.00 0.00 H new ATOM 0 HG1 THR A 69 -8.398 -6.951 -1.661 1.00 0.00 H new ATOM 0 HG21 THR A 69 -8.912 -7.074 -4.028 1.00 0.00 H new ATOM 0 HG22 THR A 69 -9.702 -5.644 -4.734 1.00 0.00 H new ATOM 0 HG23 THR A 69 -7.995 -5.564 -4.238 1.00 0.00 H new ATOM 1054 N CYS A 70 -10.781 -2.805 -0.953 1.00 0.00 N ATOM 1055 CA CYS A 70 -11.045 -2.320 0.411 1.00 0.00 C ATOM 1056 C CYS A 70 -11.653 -3.453 1.226 1.00 0.00 C ATOM 1057 O CYS A 70 -11.639 -4.604 0.836 1.00 0.00 O ATOM 1058 CB CYS A 70 -12.027 -1.146 0.352 1.00 0.00 C ATOM 1059 SG CYS A 70 -11.127 0.392 0.048 1.00 0.00 S ATOM 0 H CYS A 70 -11.469 -2.534 -1.656 1.00 0.00 H new ATOM 0 HA CYS A 70 -10.116 -1.988 0.875 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -12.759 -1.312 -0.438 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -12.580 -1.075 1.289 1.00 0.00 H new ATOM 1064 N THR A 71 -12.185 -3.124 2.352 1.00 0.00 N ATOM 1065 CA THR A 71 -12.810 -4.154 3.231 1.00 0.00 C ATOM 1066 C THR A 71 -13.758 -3.457 4.207 1.00 0.00 C ATOM 1067 O THR A 71 -13.644 -2.273 4.453 1.00 0.00 O ATOM 1068 CB THR A 71 -11.719 -4.886 4.016 1.00 0.00 C ATOM 1069 OG1 THR A 71 -10.626 -5.174 3.157 1.00 0.00 O ATOM 1070 CG2 THR A 71 -12.282 -6.183 4.581 1.00 0.00 C ATOM 0 H THR A 71 -12.219 -2.172 2.717 1.00 0.00 H new ATOM 0 HA THR A 71 -13.361 -4.874 2.626 1.00 0.00 H new ATOM 0 HB THR A 71 -11.376 -4.254 4.835 1.00 0.00 H new ATOM 0 HG1 THR A 71 -10.960 -5.373 2.257 1.00 0.00 H new ATOM 0 HG21 THR A 71 -11.505 -6.704 5.140 1.00 0.00 H new ATOM 0 HG22 THR A 71 -13.117 -5.959 5.244 1.00 0.00 H new ATOM 0 HG23 THR A 71 -12.628 -6.816 3.764 1.00 0.00 H new ATOM 1078 N CYS A 72 -14.692 -4.173 4.768 1.00 0.00 N ATOM 1079 CA CYS A 72 -15.634 -3.530 5.725 1.00 0.00 C ATOM 1080 C CYS A 72 -15.622 -4.303 7.054 1.00 0.00 C ATOM 1081 O CYS A 72 -15.871 -5.491 7.091 1.00 0.00 O ATOM 1082 CB CYS A 72 -17.044 -3.535 5.127 1.00 0.00 C ATOM 1083 SG CYS A 72 -17.100 -2.445 3.679 1.00 0.00 S ATOM 0 H CYS A 72 -14.843 -5.169 4.607 1.00 0.00 H new ATOM 0 HA CYS A 72 -15.327 -2.501 5.910 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -17.324 -4.549 4.842 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -17.766 -3.202 5.872 1.00 0.00 H new ATOM 1088 N ALA A 73 -15.325 -3.639 8.146 1.00 0.00 N ATOM 1089 CA ALA A 73 -15.286 -4.334 9.465 1.00 0.00 C ATOM 1090 C ALA A 73 -16.559 -5.141 9.688 1.00 0.00 C ATOM 1091 O ALA A 73 -17.433 -5.202 8.845 1.00 0.00 O ATOM 1092 CB ALA A 73 -15.191 -3.303 10.579 1.00 0.00 C ATOM 0 H ALA A 73 -15.108 -2.643 8.177 1.00 0.00 H new ATOM 0 HA ALA A 73 -14.422 -4.998 9.471 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -15.163 -3.811 11.543 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -14.283 -2.713 10.452 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -16.059 -2.645 10.541 1.00 0.00 H new ATOM 1098 N GLU A 74 -16.678 -5.734 10.844 1.00 0.00 N ATOM 1099 CA GLU A 74 -17.873 -6.503 11.176 1.00 0.00 C ATOM 1100 C GLU A 74 -18.943 -5.530 11.618 1.00 0.00 C ATOM 1101 O GLU A 74 -18.950 -5.005 12.714 1.00 0.00 O ATOM 1102 CB GLU A 74 -17.540 -7.470 12.282 1.00 0.00 C ATOM 1103 CG GLU A 74 -18.830 -8.027 12.828 1.00 0.00 C ATOM 1104 CD GLU A 74 -18.647 -9.497 13.210 1.00 0.00 C ATOM 1105 OE1 GLU A 74 -18.011 -10.210 12.451 1.00 0.00 O ATOM 1106 OE2 GLU A 74 -19.144 -9.884 14.254 1.00 0.00 O ATOM 0 H GLU A 74 -15.971 -5.707 11.579 1.00 0.00 H new ATOM 0 HA GLU A 74 -18.230 -7.071 10.317 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -16.908 -8.275 11.906 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -16.980 -6.967 13.070 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -19.143 -7.453 13.700 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -19.620 -7.932 12.083 1.00 0.00 H new ATOM 1113 N GLY A 75 -19.816 -5.293 10.731 1.00 0.00 N ATOM 1114 CA GLY A 75 -20.934 -4.339 10.965 1.00 0.00 C ATOM 1115 C GLY A 75 -20.806 -3.191 9.977 1.00 0.00 C ATOM 1116 O GLY A 75 -21.299 -2.102 10.198 1.00 0.00 O ATOM 0 H GLY A 75 -19.821 -5.728 9.808 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -21.893 -4.842 10.839 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -20.903 -3.963 11.988 1.00 0.00 H new ATOM 1120 N PHE A 76 -20.107 -3.417 8.908 1.00 0.00 N ATOM 1121 CA PHE A 76 -19.893 -2.341 7.922 1.00 0.00 C ATOM 1122 C PHE A 76 -20.467 -2.750 6.561 1.00 0.00 C ATOM 1123 O PHE A 76 -20.640 -3.918 6.280 1.00 0.00 O ATOM 1124 CB PHE A 76 -18.398 -2.116 7.838 1.00 0.00 C ATOM 1125 CG PHE A 76 -17.959 -1.533 9.153 1.00 0.00 C ATOM 1126 CD1 PHE A 76 -18.089 -2.271 10.339 1.00 0.00 C ATOM 1127 CD2 PHE A 76 -17.448 -0.246 9.186 1.00 0.00 C ATOM 1128 CE1 PHE A 76 -17.700 -1.705 11.558 1.00 0.00 C ATOM 1129 CE2 PHE A 76 -17.053 0.323 10.404 1.00 0.00 C ATOM 1130 CZ PHE A 76 -17.180 -0.407 11.591 1.00 0.00 C ATOM 0 H PHE A 76 -19.672 -4.310 8.676 1.00 0.00 H new ATOM 0 HA PHE A 76 -20.400 -1.423 8.220 1.00 0.00 H new ATOM 0 HB2 PHE A 76 -17.879 -3.054 7.641 1.00 0.00 H new ATOM 0 HB3 PHE A 76 -18.157 -1.440 7.018 1.00 0.00 H new ATOM 0 HD1 PHE A 76 -18.489 -3.274 10.311 1.00 0.00 H new ATOM 0 HD2 PHE A 76 -17.354 0.320 8.271 1.00 0.00 H new ATOM 0 HE1 PHE A 76 -17.801 -2.270 12.473 1.00 0.00 H new ATOM 0 HE2 PHE A 76 -16.651 1.325 10.427 1.00 0.00 H new ATOM 0 HZ PHE A 76 -16.877 0.031 12.531 1.00 0.00 H new ATOM 1140 N GLU A 77 -20.777 -1.800 5.717 1.00 0.00 N ATOM 1141 CA GLU A 77 -21.357 -2.161 4.382 1.00 0.00 C ATOM 1142 C GLU A 77 -21.195 -1.011 3.386 1.00 0.00 C ATOM 1143 O GLU A 77 -20.959 0.123 3.754 1.00 0.00 O ATOM 1144 CB GLU A 77 -22.850 -2.464 4.534 1.00 0.00 C ATOM 1145 CG GLU A 77 -23.427 -1.624 5.674 1.00 0.00 C ATOM 1146 CD GLU A 77 -24.934 -1.452 5.474 1.00 0.00 C ATOM 1147 OE1 GLU A 77 -25.417 -1.819 4.416 1.00 0.00 O ATOM 1148 OE2 GLU A 77 -25.579 -0.956 6.383 1.00 0.00 O ATOM 0 H GLU A 77 -20.657 -0.802 5.888 1.00 0.00 H new ATOM 0 HA GLU A 77 -20.825 -3.036 4.009 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -23.373 -2.243 3.604 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -22.998 -3.524 4.738 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -23.230 -2.107 6.631 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -22.940 -0.649 5.703 1.00 0.00 H new ATOM 1155 N GLY A 78 -21.339 -1.303 2.119 1.00 0.00 N ATOM 1156 CA GLY A 78 -21.209 -0.243 1.080 1.00 0.00 C ATOM 1157 C GLY A 78 -19.923 -0.468 0.285 1.00 0.00 C ATOM 1158 O GLY A 78 -19.065 -1.232 0.682 1.00 0.00 O ATOM 0 H GLY A 78 -21.542 -2.236 1.760 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -22.071 -0.264 0.413 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -21.193 0.741 1.548 1.00 0.00 H new ATOM 1162 N LYS A 79 -19.779 0.186 -0.836 1.00 0.00 N ATOM 1163 CA LYS A 79 -18.557 0.013 -1.642 1.00 0.00 C ATOM 1164 C LYS A 79 -17.346 0.371 -0.794 1.00 0.00 C ATOM 1165 O LYS A 79 -16.288 -0.218 -0.899 1.00 0.00 O ATOM 1166 CB LYS A 79 -18.644 0.931 -2.847 1.00 0.00 C ATOM 1167 CG LYS A 79 -17.974 0.252 -4.024 1.00 0.00 C ATOM 1168 CD LYS A 79 -19.005 -0.567 -4.802 1.00 0.00 C ATOM 1169 CE LYS A 79 -18.405 -1.927 -5.163 1.00 0.00 C ATOM 1170 NZ LYS A 79 -19.206 -3.009 -4.524 1.00 0.00 N ATOM 0 H LYS A 79 -20.465 0.835 -1.223 1.00 0.00 H new ATOM 0 HA LYS A 79 -18.460 -1.020 -1.976 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -19.686 1.151 -3.080 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -18.158 1.883 -2.633 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -17.520 0.998 -4.677 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -17.170 -0.396 -3.673 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -19.906 -0.702 -4.203 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -19.300 -0.036 -5.707 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -18.397 -2.057 -6.245 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -17.369 -1.980 -4.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -18.798 -3.934 -4.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -19.192 -2.887 -3.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -20.187 -2.962 -4.865 1.00 0.00 H new ATOM 1184 N ASN A 80 -17.517 1.330 0.053 1.00 0.00 N ATOM 1185 CA ASN A 80 -16.419 1.765 0.948 1.00 0.00 C ATOM 1186 C ASN A 80 -16.891 1.620 2.397 1.00 0.00 C ATOM 1187 O ASN A 80 -16.447 2.321 3.281 1.00 0.00 O ATOM 1188 CB ASN A 80 -16.085 3.231 0.664 1.00 0.00 C ATOM 1189 CG ASN A 80 -16.380 3.559 -0.804 1.00 0.00 C ATOM 1190 OD1 ASN A 80 -15.651 3.153 -1.687 1.00 0.00 O ATOM 1191 ND2 ASN A 80 -17.425 4.283 -1.102 1.00 0.00 N ATOM 0 H ASN A 80 -18.390 1.845 0.168 1.00 0.00 H new ATOM 0 HA ASN A 80 -15.531 1.156 0.780 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -16.671 3.879 1.315 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -15.035 3.423 0.885 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -17.629 4.507 -2.076 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -18.037 4.624 -0.361 1.00 0.00 H new ATOM 1198 N CYS A 81 -17.802 0.717 2.642 1.00 0.00 N ATOM 1199 CA CYS A 81 -18.312 0.532 4.029 1.00 0.00 C ATOM 1200 C CYS A 81 -19.074 1.791 4.458 1.00 0.00 C ATOM 1201 O CYS A 81 -19.412 1.960 5.611 1.00 0.00 O ATOM 1202 CB CYS A 81 -17.132 0.300 4.968 1.00 0.00 C ATOM 1203 SG CYS A 81 -15.969 -0.848 4.189 1.00 0.00 S ATOM 0 H CYS A 81 -18.214 0.100 1.942 1.00 0.00 H new ATOM 0 HA CYS A 81 -18.982 -0.327 4.068 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -16.636 1.245 5.189 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -17.481 -0.106 5.917 1.00 0.00 H new ATOM 1208 N GLU A 82 -19.333 2.672 3.526 1.00 0.00 N ATOM 1209 CA GLU A 82 -20.057 3.938 3.825 1.00 0.00 C ATOM 1210 C GLU A 82 -21.084 3.755 4.943 1.00 0.00 C ATOM 1211 O GLU A 82 -21.218 4.589 5.817 1.00 0.00 O ATOM 1212 CB GLU A 82 -20.775 4.391 2.557 1.00 0.00 C ATOM 1213 CG GLU A 82 -21.195 5.843 2.719 1.00 0.00 C ATOM 1214 CD GLU A 82 -21.653 6.401 1.370 1.00 0.00 C ATOM 1215 OE1 GLU A 82 -22.321 5.680 0.647 1.00 0.00 O ATOM 1216 OE2 GLU A 82 -21.328 7.541 1.082 1.00 0.00 O ATOM 0 H GLU A 82 -19.065 2.561 2.548 1.00 0.00 H new ATOM 0 HA GLU A 82 -19.333 4.682 4.157 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -20.119 4.283 1.693 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -21.648 3.765 2.374 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -22.002 5.919 3.448 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -20.362 6.432 3.103 1.00 0.00 H new ATOM 1223 N PHE A 83 -21.819 2.688 4.916 1.00 0.00 N ATOM 1224 CA PHE A 83 -22.845 2.461 5.955 1.00 0.00 C ATOM 1225 C PHE A 83 -22.312 1.505 6.999 1.00 0.00 C ATOM 1226 O PHE A 83 -21.126 1.289 7.151 1.00 0.00 O ATOM 1227 CB PHE A 83 -24.106 1.852 5.325 1.00 0.00 C ATOM 1228 CG PHE A 83 -24.140 2.157 3.861 1.00 0.00 C ATOM 1229 CD1 PHE A 83 -23.969 3.470 3.432 1.00 0.00 C ATOM 1230 CD2 PHE A 83 -24.339 1.132 2.936 1.00 0.00 C ATOM 1231 CE1 PHE A 83 -23.998 3.767 2.076 1.00 0.00 C ATOM 1232 CE2 PHE A 83 -24.369 1.424 1.574 1.00 0.00 C ATOM 1233 CZ PHE A 83 -24.198 2.745 1.138 1.00 0.00 C ATOM 0 H PHE A 83 -21.751 1.955 4.210 1.00 0.00 H new ATOM 0 HA PHE A 83 -23.091 3.417 6.417 1.00 0.00 H new ATOM 0 HB2 PHE A 83 -24.117 0.773 5.481 1.00 0.00 H new ATOM 0 HB3 PHE A 83 -24.996 2.253 5.810 1.00 0.00 H new ATOM 0 HD1 PHE A 83 -23.814 4.258 4.154 1.00 0.00 H new ATOM 0 HD2 PHE A 83 -24.469 0.115 3.275 1.00 0.00 H new ATOM 0 HE1 PHE A 83 -23.866 4.786 1.744 1.00 0.00 H new ATOM 0 HE2 PHE A 83 -24.524 0.633 0.855 1.00 0.00 H new ATOM 0 HZ PHE A 83 -24.220 2.975 0.083 1.00 0.00 H new ATOM 1243 N SER A 84 -23.215 0.939 7.704 1.00 0.00 N ATOM 1244 CA SER A 84 -22.870 -0.039 8.773 1.00 0.00 C ATOM 1245 C SER A 84 -23.992 -1.076 8.883 1.00 0.00 C ATOM 1246 O SER A 84 -25.141 -0.740 9.092 1.00 0.00 O ATOM 1247 CB SER A 84 -22.713 0.694 10.107 1.00 0.00 C ATOM 1248 OG SER A 84 -23.908 0.557 10.865 1.00 0.00 O ATOM 0 H SER A 84 -24.215 1.108 7.593 1.00 0.00 H new ATOM 0 HA SER A 84 -21.933 -0.538 8.527 1.00 0.00 H new ATOM 0 HB2 SER A 84 -21.869 0.285 10.662 1.00 0.00 H new ATOM 0 HB3 SER A 84 -22.499 1.748 9.932 1.00 0.00 H new ATOM 0 HG SER A 84 -24.658 0.372 10.262 1.00 0.00 H new ATOM 1254 N THR A 85 -23.671 -2.333 8.735 1.00 0.00 N ATOM 1255 CA THR A 85 -24.723 -3.386 8.822 1.00 0.00 C ATOM 1256 C THR A 85 -25.222 -3.494 10.256 1.00 0.00 C ATOM 1257 O THR A 85 -26.261 -4.061 10.531 1.00 0.00 O ATOM 1258 CB THR A 85 -24.141 -4.721 8.376 1.00 0.00 C ATOM 1259 OG1 THR A 85 -23.316 -5.254 9.401 1.00 0.00 O ATOM 1260 CG2 THR A 85 -23.321 -4.479 7.124 1.00 0.00 C ATOM 0 H THR A 85 -22.727 -2.676 8.558 1.00 0.00 H new ATOM 0 HA THR A 85 -25.558 -3.121 8.173 1.00 0.00 H new ATOM 0 HB THR A 85 -24.940 -5.434 8.172 1.00 0.00 H new ATOM 0 HG1 THR A 85 -22.946 -6.113 9.109 1.00 0.00 H new ATOM 0 HG21 THR A 85 -22.892 -5.421 6.783 1.00 0.00 H new ATOM 0 HG22 THR A 85 -23.961 -4.068 6.344 1.00 0.00 H new ATOM 0 HG23 THR A 85 -22.520 -3.774 7.345 1.00 0.00 H new ATOM 1268 N ARG A 86 -24.479 -2.950 11.166 1.00 0.00 N ATOM 1269 CA ARG A 86 -24.883 -3.001 12.599 1.00 0.00 C ATOM 1270 C ARG A 86 -26.328 -2.519 12.742 1.00 0.00 C ATOM 1271 O ARG A 86 -26.517 -1.340 12.993 1.00 0.00 O ATOM 1272 CB ARG A 86 -23.963 -2.103 13.425 1.00 0.00 C ATOM 1273 CG ARG A 86 -23.168 -2.957 14.412 1.00 0.00 C ATOM 1274 CD ARG A 86 -21.796 -2.322 14.643 1.00 0.00 C ATOM 1275 NE ARG A 86 -21.017 -3.155 15.603 1.00 0.00 N ATOM 1276 CZ ARG A 86 -19.729 -2.979 15.726 1.00 0.00 C ATOM 1277 NH1 ARG A 86 -19.117 -2.077 15.007 1.00 0.00 N ATOM 1278 NH2 ARG A 86 -19.051 -3.707 16.570 1.00 0.00 N ATOM 1279 OXT ARG A 86 -27.222 -3.338 12.601 1.00 0.00 O ATOM 0 H ARG A 86 -23.600 -2.466 10.983 1.00 0.00 H new ATOM 0 HA ARG A 86 -24.805 -4.027 12.958 1.00 0.00 H new ATOM 0 HB2 ARG A 86 -23.283 -1.559 12.769 1.00 0.00 H new ATOM 0 HB3 ARG A 86 -24.551 -1.359 13.963 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -23.707 -3.038 15.356 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -23.052 -3.969 14.023 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -21.259 -2.239 13.698 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -21.913 -1.311 15.034 1.00 0.00 H new ATOM 0 HE ARG A 86 -21.490 -3.863 16.164 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -19.645 -1.507 14.346 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -18.111 -1.943 15.106 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -19.527 -4.412 17.132 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -18.045 -3.571 16.667 1.00 0.00 H new