USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 408 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 64 GLN : amide:sc= -0.412 X(o=-1.5,f=-2) USER MOD Set 1.2: A 70 GLN :FLIP amide:sc= -1.13 F(o=-2.2,f=-1.5) USER MOD Single : A 35 GLN : amide:sc= 0.102 K(o=0.1,f=-3!) USER MOD Single : A 42 THR OG1 : rot -27:sc= 0.609 USER MOD Single : A 47 TYR OH : rot 62:sc= 1.87 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot -40:sc= 0.175 USER MOD Single : A 61 CYS SG : rot 23:sc= -12.1! USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 375 N LEU A 31 8.933 3.491 -1.910 1.00 0.00 N ATOM 376 CA LEU A 31 7.713 3.759 -1.145 1.00 0.00 C ATOM 377 C LEU A 31 7.817 5.106 -0.419 1.00 0.00 C ATOM 378 O LEU A 31 8.610 5.262 0.518 1.00 0.00 O ATOM 379 CB LEU A 31 7.467 2.609 -0.143 1.00 0.00 C ATOM 380 CG LEU A 31 6.503 1.473 -0.581 1.00 0.00 C ATOM 381 CD1 LEU A 31 5.242 2.011 -1.239 1.00 0.00 C ATOM 382 CD2 LEU A 31 7.193 0.474 -1.500 1.00 0.00 C ATOM 0 HA LEU A 31 6.867 3.815 -1.829 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.431 2.159 0.097 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.080 3.043 0.779 1.00 0.00 H new ATOM 0 HG LEU A 31 6.207 0.954 0.331 1.00 0.00 H new ATOM 0 HD11 LEU A 31 4.599 1.179 -1.528 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.711 2.653 -0.537 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.511 2.586 -2.125 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.487 -0.306 -1.785 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.548 0.987 -2.394 1.00 0.00 H new ATOM 0 HD23 LEU A 31 8.039 0.025 -0.980 1.00 0.00 H new ATOM 394 N TRP A 32 7.015 6.080 -0.880 1.00 0.00 N ATOM 395 CA TRP A 32 7.017 7.438 -0.315 1.00 0.00 C ATOM 396 C TRP A 32 5.612 8.050 -0.345 1.00 0.00 C ATOM 397 O TRP A 32 4.756 7.604 -1.111 1.00 0.00 O ATOM 398 CB TRP A 32 8.025 8.335 -1.080 1.00 0.00 C ATOM 399 CG TRP A 32 7.664 8.615 -2.520 1.00 0.00 C ATOM 400 CD1 TRP A 32 7.631 7.717 -3.547 1.00 0.00 C ATOM 401 CD2 TRP A 32 7.290 9.882 -3.085 1.00 0.00 C ATOM 402 NE1 TRP A 32 7.248 8.339 -4.708 1.00 0.00 N ATOM 403 CE2 TRP A 32 7.038 9.669 -4.453 1.00 0.00 C ATOM 404 CE3 TRP A 32 7.139 11.176 -2.568 1.00 0.00 C ATOM 405 CZ2 TRP A 32 6.646 10.695 -5.309 1.00 0.00 C ATOM 406 CZ3 TRP A 32 6.751 12.193 -3.420 1.00 0.00 C ATOM 407 CH2 TRP A 32 6.508 11.947 -4.776 1.00 0.00 C ATOM 0 H TRP A 32 6.354 5.950 -1.646 1.00 0.00 H new ATOM 0 HA TRP A 32 7.329 7.375 0.728 1.00 0.00 H new ATOM 0 HB2 TRP A 32 8.117 9.285 -0.553 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.005 7.859 -1.053 1.00 0.00 H new ATOM 0 HD1 TRP A 32 7.872 6.668 -3.458 1.00 0.00 H new ATOM 0 HE1 TRP A 32 7.137 7.885 -5.615 1.00 0.00 H new ATOM 0 HE3 TRP A 32 7.323 11.375 -1.522 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.458 10.509 -6.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 6.633 13.194 -3.033 1.00 0.00 H new ATOM 0 HH2 TRP A 32 6.205 12.763 -5.415 1.00 0.00 H new ATOM 418 N GLU A 33 5.397 9.098 0.470 1.00 0.00 N ATOM 419 CA GLU A 33 4.095 9.785 0.556 1.00 0.00 C ATOM 420 C GLU A 33 3.728 10.476 -0.766 1.00 0.00 C ATOM 421 O GLU A 33 4.423 11.396 -1.215 1.00 0.00 O ATOM 422 CB GLU A 33 4.111 10.807 1.699 1.00 0.00 C ATOM 423 CG GLU A 33 3.934 10.184 3.076 1.00 0.00 C ATOM 424 CD GLU A 33 4.160 11.179 4.198 1.00 0.00 C ATOM 425 OE1 GLU A 33 3.294 12.058 4.396 1.00 0.00 O1- ATOM 426 OE2 GLU A 33 5.201 11.078 4.880 1.00 0.00 O ATOM 0 H GLU A 33 6.113 9.490 1.082 1.00 0.00 H new ATOM 0 HA GLU A 33 3.335 9.030 0.757 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.055 11.352 1.675 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.317 11.536 1.535 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.928 9.771 3.158 1.00 0.00 H new ATOM 0 HG3 GLU A 33 4.630 9.352 3.187 1.00 0.00 H new ATOM 433 N GLY A 34 2.635 10.006 -1.378 1.00 0.00 N ATOM 434 CA GLY A 34 2.167 10.551 -2.644 1.00 0.00 C ATOM 435 C GLY A 34 2.641 9.736 -3.833 1.00 0.00 C ATOM 436 O GLY A 34 2.818 10.274 -4.929 1.00 0.00 O ATOM 0 H GLY A 34 2.061 9.247 -1.010 1.00 0.00 H new ATOM 0 HA2 GLY A 34 1.078 10.586 -2.641 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.518 11.578 -2.747 1.00 0.00 H new ATOM 440 N GLN A 35 2.845 8.431 -3.606 1.00 0.00 N ATOM 441 CA GLN A 35 3.301 7.519 -4.646 1.00 0.00 C ATOM 442 C GLN A 35 2.124 6.682 -5.146 1.00 0.00 C ATOM 443 O GLN A 35 1.503 5.952 -4.367 1.00 0.00 O ATOM 444 CB GLN A 35 4.450 6.635 -4.086 1.00 0.00 C ATOM 445 CG GLN A 35 4.611 5.248 -4.733 1.00 0.00 C ATOM 446 CD GLN A 35 5.977 5.017 -5.358 1.00 0.00 C ATOM 447 OE1 GLN A 35 6.593 5.926 -5.920 1.00 0.00 O ATOM 448 NE2 GLN A 35 6.451 3.779 -5.271 1.00 0.00 N ATOM 0 H GLN A 35 2.698 7.987 -2.700 1.00 0.00 H new ATOM 0 HA GLN A 35 3.692 8.077 -5.497 1.00 0.00 H new ATOM 0 HB2 GLN A 35 5.388 7.178 -4.200 1.00 0.00 H new ATOM 0 HB3 GLN A 35 4.289 6.499 -3.017 1.00 0.00 H new ATOM 0 HG2 GLN A 35 4.433 4.482 -3.978 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.846 5.124 -5.499 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.908 3.057 -4.797 1.00 0.00 H new ATOM 0 HE22 GLN A 35 7.358 3.550 -5.678 1.00 0.00 H new ATOM 457 N ASP A 36 1.818 6.800 -6.449 1.00 0.00 N ATOM 458 CA ASP A 36 0.728 6.027 -7.056 1.00 0.00 C ATOM 459 C ASP A 36 1.148 4.563 -7.137 1.00 0.00 C ATOM 460 O ASP A 36 2.039 4.194 -7.909 1.00 0.00 O ATOM 461 CB ASP A 36 0.352 6.572 -8.439 1.00 0.00 C ATOM 462 CG ASP A 36 -0.356 7.912 -8.364 1.00 0.00 C ATOM 463 OD1 ASP A 36 0.323 8.929 -8.113 1.00 0.00 O ATOM 464 OD2 ASP A 36 -1.590 7.944 -8.556 1.00 0.00 O1- ATOM 0 H ASP A 36 2.307 7.419 -7.096 1.00 0.00 H new ATOM 0 HA ASP A 36 -0.162 6.117 -6.433 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.254 6.675 -9.043 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -0.291 5.853 -8.946 1.00 0.00 H new ATOM 469 N VAL A 37 0.498 3.751 -6.313 1.00 0.00 N ATOM 470 CA VAL A 37 0.812 2.331 -6.208 1.00 0.00 C ATOM 471 C VAL A 37 -0.321 1.432 -6.681 1.00 0.00 C ATOM 472 O VAL A 37 -1.462 1.872 -6.853 1.00 0.00 O ATOM 473 CB VAL A 37 1.139 1.949 -4.737 1.00 0.00 C ATOM 474 CG1 VAL A 37 2.480 2.531 -4.317 1.00 0.00 C ATOM 475 CG2 VAL A 37 0.022 2.379 -3.765 1.00 0.00 C ATOM 0 H VAL A 37 -0.259 4.056 -5.701 1.00 0.00 H new ATOM 0 HA VAL A 37 1.674 2.173 -6.856 1.00 0.00 H new ATOM 0 HB VAL A 37 1.203 0.862 -4.689 1.00 0.00 H new ATOM 0 HG11 VAL A 37 2.690 2.252 -3.284 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.265 2.141 -4.965 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.447 3.617 -4.400 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.293 2.092 -2.749 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.107 3.460 -3.814 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -0.911 1.889 -4.043 1.00 0.00 H new ATOM 485 N LEU A 38 0.035 0.167 -6.883 1.00 0.00 N ATOM 486 CA LEU A 38 -0.904 -0.855 -7.284 1.00 0.00 C ATOM 487 C LEU A 38 -0.941 -1.921 -6.205 1.00 0.00 C ATOM 488 O LEU A 38 -0.046 -2.768 -6.099 1.00 0.00 O ATOM 489 CB LEU A 38 -0.513 -1.436 -8.647 1.00 0.00 C ATOM 490 CG LEU A 38 -0.632 -0.463 -9.826 1.00 0.00 C ATOM 491 CD1 LEU A 38 0.124 -0.990 -11.033 1.00 0.00 C ATOM 492 CD2 LEU A 38 -2.091 -0.223 -10.175 1.00 0.00 C ATOM 0 H LEU A 38 0.991 -0.172 -6.770 1.00 0.00 H new ATOM 0 HA LEU A 38 -1.902 -0.431 -7.396 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.516 -1.792 -8.592 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.140 -2.305 -8.848 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.188 0.488 -9.531 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.027 -0.285 -11.859 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.177 -1.109 -10.779 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -0.289 -1.954 -11.329 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.155 0.470 -11.014 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.560 -1.168 -10.448 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -2.606 0.202 -9.313 1.00 0.00 H new ATOM 504 N ALA A 39 -1.989 -1.843 -5.394 1.00 0.00 N ATOM 505 CA ALA A 39 -2.198 -2.758 -4.287 1.00 0.00 C ATOM 506 C ALA A 39 -3.082 -3.920 -4.726 1.00 0.00 C ATOM 507 O ALA A 39 -4.273 -3.748 -4.993 1.00 0.00 O ATOM 508 CB ALA A 39 -2.821 -1.998 -3.122 1.00 0.00 C ATOM 0 H ALA A 39 -2.720 -1.138 -5.489 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.243 -3.173 -3.963 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.981 -2.680 -2.287 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -2.152 -1.195 -2.812 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -3.776 -1.575 -3.433 1.00 0.00 H new ATOM 514 N ARG A 40 -2.479 -5.104 -4.816 1.00 0.00 N ATOM 515 CA ARG A 40 -3.187 -6.314 -5.235 1.00 0.00 C ATOM 516 C ARG A 40 -4.162 -6.788 -4.150 1.00 0.00 C ATOM 517 O ARG A 40 -3.760 -7.034 -3.008 1.00 0.00 O ATOM 518 CB ARG A 40 -2.173 -7.413 -5.544 1.00 0.00 C ATOM 519 CG ARG A 40 -2.457 -8.176 -6.832 1.00 0.00 C ATOM 520 CD ARG A 40 -1.264 -9.018 -7.268 1.00 0.00 C ATOM 521 NE ARG A 40 -1.138 -10.252 -6.485 1.00 0.00 N ATOM 522 CZ ARG A 40 0.028 -10.810 -6.125 1.00 0.00 C ATOM 523 NH1 ARG A 40 1.191 -10.258 -6.464 1.00 0.00 N1+ ATOM 524 NH2 ARG A 40 0.025 -11.932 -5.418 1.00 0.00 N ATOM 0 H ARG A 40 -1.493 -5.252 -4.602 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.766 -6.086 -6.130 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.180 -6.969 -5.609 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.153 -8.118 -4.713 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.324 -8.821 -6.688 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.712 -7.471 -7.623 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -1.366 -9.269 -8.324 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -0.351 -8.431 -7.166 1.00 0.00 H new ATOM 0 HE ARG A 40 -1.997 -10.719 -6.194 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.207 -9.395 -7.007 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.066 -10.698 -6.180 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.859 -12.365 -5.152 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.907 -12.362 -5.141 1.00 0.00 H new ATOM 538 N TRP A 41 -5.446 -6.901 -4.520 1.00 0.00 N ATOM 539 CA TRP A 41 -6.491 -7.337 -3.588 1.00 0.00 C ATOM 540 C TRP A 41 -6.592 -8.872 -3.556 1.00 0.00 C ATOM 541 O TRP A 41 -6.255 -9.547 -4.533 1.00 0.00 O ATOM 542 CB TRP A 41 -7.831 -6.662 -3.943 1.00 0.00 C ATOM 543 CG TRP A 41 -8.949 -6.881 -2.941 1.00 0.00 C ATOM 544 CD1 TRP A 41 -8.849 -6.973 -1.575 1.00 0.00 C ATOM 545 CD2 TRP A 41 -10.340 -7.021 -3.243 1.00 0.00 C ATOM 546 NE1 TRP A 41 -10.091 -7.171 -1.023 1.00 0.00 N ATOM 547 CE2 TRP A 41 -11.023 -7.202 -2.025 1.00 0.00 C ATOM 548 CE3 TRP A 41 -11.069 -7.011 -4.429 1.00 0.00 C ATOM 549 CZ2 TRP A 41 -12.404 -7.372 -1.967 1.00 0.00 C ATOM 550 CZ3 TRP A 41 -12.441 -7.179 -4.372 1.00 0.00 C ATOM 551 CH2 TRP A 41 -13.096 -7.358 -3.147 1.00 0.00 C ATOM 0 H TRP A 41 -5.784 -6.696 -5.460 1.00 0.00 H new ATOM 0 HA TRP A 41 -6.226 -7.023 -2.578 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -7.663 -5.590 -4.048 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -8.159 -7.030 -4.915 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -7.928 -6.900 -1.016 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -10.287 -7.278 -0.028 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -10.572 -6.874 -5.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -12.911 -7.510 -1.023 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -13.016 -7.172 -5.286 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -14.168 -7.487 -3.134 1.00 0.00 H new ATOM 562 N THR A 42 -7.065 -9.401 -2.414 1.00 0.00 N ATOM 563 CA THR A 42 -7.187 -10.857 -2.185 1.00 0.00 C ATOM 564 C THR A 42 -8.264 -11.549 -3.053 1.00 0.00 C ATOM 565 O THR A 42 -8.386 -12.778 -3.017 1.00 0.00 O ATOM 566 CB THR A 42 -7.430 -11.169 -0.673 1.00 0.00 C ATOM 567 OG1 THR A 42 -7.515 -12.586 -0.462 1.00 0.00 O ATOM 568 CG2 THR A 42 -8.697 -10.498 -0.128 1.00 0.00 C ATOM 0 H THR A 42 -7.374 -8.835 -1.623 1.00 0.00 H new ATOM 0 HA THR A 42 -6.231 -11.276 -2.498 1.00 0.00 H new ATOM 0 HB THR A 42 -6.578 -10.760 -0.130 1.00 0.00 H new ATOM 0 HG1 THR A 42 -7.836 -13.020 -1.280 1.00 0.00 H new ATOM 0 HG21 THR A 42 -8.817 -10.749 0.926 1.00 0.00 H new ATOM 0 HG22 THR A 42 -8.612 -9.417 -0.237 1.00 0.00 H new ATOM 0 HG23 THR A 42 -9.564 -10.851 -0.686 1.00 0.00 H new ATOM 576 N ASP A 43 -9.027 -10.766 -3.823 1.00 0.00 N ATOM 577 CA ASP A 43 -10.076 -11.320 -4.689 1.00 0.00 C ATOM 578 C ASP A 43 -9.553 -11.588 -6.106 1.00 0.00 C ATOM 579 O ASP A 43 -10.265 -12.161 -6.938 1.00 0.00 O ATOM 580 CB ASP A 43 -11.275 -10.373 -4.741 1.00 0.00 C ATOM 581 CG ASP A 43 -12.483 -10.932 -4.016 1.00 0.00 C ATOM 582 OD1 ASP A 43 -12.428 -11.045 -2.773 1.00 0.00 O1- ATOM 583 OD2 ASP A 43 -13.483 -11.257 -4.689 1.00 0.00 O ATOM 0 H ASP A 43 -8.939 -9.751 -3.865 1.00 0.00 H new ATOM 0 HA ASP A 43 -10.390 -12.273 -4.262 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -10.999 -9.416 -4.298 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -11.536 -10.179 -5.781 1.00 0.00 H new ATOM 588 N GLY A 44 -8.303 -11.180 -6.363 1.00 0.00 N ATOM 589 CA GLY A 44 -7.692 -11.375 -7.672 1.00 0.00 C ATOM 590 C GLY A 44 -7.581 -10.087 -8.473 1.00 0.00 C ATOM 591 O GLY A 44 -6.844 -10.035 -9.462 1.00 0.00 O ATOM 0 H GLY A 44 -7.703 -10.716 -5.681 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.698 -11.803 -7.543 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.280 -12.099 -8.237 1.00 0.00 H new ATOM 595 N LEU A 45 -8.313 -9.052 -8.041 1.00 0.00 N ATOM 596 CA LEU A 45 -8.309 -7.754 -8.713 1.00 0.00 C ATOM 597 C LEU A 45 -7.275 -6.807 -8.106 1.00 0.00 C ATOM 598 O LEU A 45 -6.940 -6.910 -6.922 1.00 0.00 O ATOM 599 CB LEU A 45 -9.699 -7.125 -8.638 1.00 0.00 C ATOM 600 CG LEU A 45 -10.728 -7.734 -9.588 1.00 0.00 C ATOM 601 CD1 LEU A 45 -12.048 -7.967 -8.870 1.00 0.00 C ATOM 602 CD2 LEU A 45 -10.926 -6.836 -10.797 1.00 0.00 C ATOM 0 H LEU A 45 -8.919 -9.094 -7.222 1.00 0.00 H new ATOM 0 HA LEU A 45 -8.038 -7.919 -9.756 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -10.069 -7.216 -7.617 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -9.613 -6.060 -8.852 1.00 0.00 H new ATOM 0 HG LEU A 45 -10.354 -8.698 -9.932 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -12.768 -8.401 -9.564 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -11.892 -8.649 -8.034 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -12.432 -7.018 -8.496 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -11.662 -7.283 -11.465 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -11.279 -5.858 -10.470 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -9.979 -6.722 -11.324 1.00 0.00 H new ATOM 614 N LEU A 46 -6.777 -5.891 -8.943 1.00 0.00 N ATOM 615 CA LEU A 46 -5.782 -4.896 -8.544 1.00 0.00 C ATOM 616 C LEU A 46 -6.464 -3.634 -7.985 1.00 0.00 C ATOM 617 O LEU A 46 -7.670 -3.440 -8.169 1.00 0.00 O ATOM 618 CB LEU A 46 -4.917 -4.546 -9.772 1.00 0.00 C ATOM 619 CG LEU A 46 -3.692 -3.656 -9.545 1.00 0.00 C ATOM 620 CD1 LEU A 46 -2.628 -4.364 -8.715 1.00 0.00 C ATOM 621 CD2 LEU A 46 -3.138 -3.246 -10.892 1.00 0.00 C ATOM 0 H LEU A 46 -7.056 -5.821 -9.922 1.00 0.00 H new ATOM 0 HA LEU A 46 -5.153 -5.306 -7.754 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -4.576 -5.479 -10.220 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -5.557 -4.056 -10.505 1.00 0.00 H new ATOM 0 HG LEU A 46 -3.993 -2.773 -8.982 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.774 -3.701 -8.575 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -3.043 -4.631 -7.743 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -2.305 -5.267 -9.232 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.264 -2.611 -10.748 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.852 -4.135 -11.454 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.899 -2.696 -11.446 1.00 0.00 H new ATOM 633 N TYR A 47 -5.671 -2.784 -7.318 1.00 0.00 N ATOM 634 CA TYR A 47 -6.166 -1.541 -6.730 1.00 0.00 C ATOM 635 C TYR A 47 -5.179 -0.406 -7.004 1.00 0.00 C ATOM 636 O TYR A 47 -3.978 -0.556 -6.760 1.00 0.00 O ATOM 637 CB TYR A 47 -6.337 -1.680 -5.200 1.00 0.00 C ATOM 638 CG TYR A 47 -7.607 -2.359 -4.667 1.00 0.00 C ATOM 639 CD1 TYR A 47 -8.677 -2.750 -5.478 1.00 0.00 C ATOM 640 CD2 TYR A 47 -7.722 -2.590 -3.301 1.00 0.00 C ATOM 641 CE1 TYR A 47 -9.806 -3.339 -4.941 1.00 0.00 C ATOM 642 CE2 TYR A 47 -8.847 -3.183 -2.762 1.00 0.00 C ATOM 643 CZ TYR A 47 -9.885 -3.552 -3.584 1.00 0.00 C ATOM 644 OH TYR A 47 -11.011 -4.131 -3.047 1.00 0.00 O ATOM 0 H TYR A 47 -4.674 -2.942 -7.174 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.133 -1.322 -7.182 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.479 -2.234 -4.819 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.288 -0.680 -4.768 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -8.620 -2.589 -6.544 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.914 -2.299 -2.647 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -10.623 -3.631 -5.584 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -8.911 -3.356 -1.698 1.00 0.00 H new ATOM 0 HH TYR A 47 -11.122 -5.033 -3.414 1.00 0.00 H new ATOM 654 N LEU A 48 -5.686 0.720 -7.517 1.00 0.00 N ATOM 655 CA LEU A 48 -4.848 1.886 -7.795 1.00 0.00 C ATOM 656 C LEU A 48 -4.957 2.868 -6.632 1.00 0.00 C ATOM 657 O LEU A 48 -6.053 3.333 -6.303 1.00 0.00 O ATOM 658 CB LEU A 48 -5.244 2.547 -9.138 1.00 0.00 C ATOM 659 CG LEU A 48 -4.519 3.864 -9.502 1.00 0.00 C ATOM 660 CD1 LEU A 48 -3.052 3.618 -9.841 1.00 0.00 C ATOM 661 CD2 LEU A 48 -5.224 4.551 -10.663 1.00 0.00 C ATOM 0 H LEU A 48 -6.672 0.846 -7.747 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.809 1.571 -7.893 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -5.066 1.828 -9.937 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.316 2.742 -9.118 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.554 4.517 -8.630 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.573 4.564 -10.092 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.550 3.174 -8.982 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.984 2.940 -10.692 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.703 5.477 -10.909 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.222 3.892 -11.531 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -6.253 4.777 -10.382 1.00 0.00 H new ATOM 673 N GLY A 49 -3.812 3.170 -6.019 1.00 0.00 N ATOM 674 CA GLY A 49 -3.798 4.068 -4.876 1.00 0.00 C ATOM 675 C GLY A 49 -2.595 4.984 -4.815 1.00 0.00 C ATOM 676 O GLY A 49 -1.754 4.984 -5.713 1.00 0.00 O ATOM 0 H GLY A 49 -2.898 2.810 -6.293 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.702 4.677 -4.896 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -3.834 3.474 -3.963 1.00 0.00 H new ATOM 680 N THR A 50 -2.552 5.788 -3.750 1.00 0.00 N ATOM 681 CA THR A 50 -1.451 6.716 -3.492 1.00 0.00 C ATOM 682 C THR A 50 -1.016 6.561 -2.044 1.00 0.00 C ATOM 683 O THR A 50 -1.852 6.497 -1.142 1.00 0.00 O ATOM 684 CB THR A 50 -1.816 8.190 -3.775 1.00 0.00 C ATOM 685 OG1 THR A 50 -3.075 8.281 -4.458 1.00 0.00 O ATOM 686 CG2 THR A 50 -0.731 8.851 -4.619 1.00 0.00 C ATOM 0 H THR A 50 -3.284 5.813 -3.040 1.00 0.00 H new ATOM 0 HA THR A 50 -0.640 6.465 -4.176 1.00 0.00 H new ATOM 0 HB THR A 50 -1.896 8.707 -2.819 1.00 0.00 H new ATOM 0 HG1 THR A 50 -3.289 9.223 -4.626 1.00 0.00 H new ATOM 0 HG21 THR A 50 -1.001 9.889 -4.811 1.00 0.00 H new ATOM 0 HG22 THR A 50 0.218 8.816 -4.084 1.00 0.00 H new ATOM 0 HG23 THR A 50 -0.633 8.321 -5.566 1.00 0.00 H new ATOM 694 N ILE A 51 0.298 6.513 -1.832 1.00 0.00 N ATOM 695 CA ILE A 51 0.883 6.301 -0.500 1.00 0.00 C ATOM 696 C ILE A 51 0.634 7.463 0.468 1.00 0.00 C ATOM 697 O ILE A 51 1.079 8.589 0.247 1.00 0.00 O ATOM 698 CB ILE A 51 2.410 5.990 -0.618 1.00 0.00 C ATOM 699 CG1 ILE A 51 2.632 4.757 -1.529 1.00 0.00 C ATOM 700 CG2 ILE A 51 3.071 5.773 0.756 1.00 0.00 C ATOM 701 CD1 ILE A 51 2.069 3.454 -0.977 1.00 0.00 C ATOM 0 H ILE A 51 0.990 6.619 -2.574 1.00 0.00 H new ATOM 0 HA ILE A 51 0.372 5.439 -0.071 1.00 0.00 H new ATOM 0 HB ILE A 51 2.888 6.861 -1.066 1.00 0.00 H new ATOM 0 HG12 ILE A 51 2.177 4.952 -2.500 1.00 0.00 H new ATOM 0 HG13 ILE A 51 3.702 4.633 -1.697 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.131 5.560 0.620 1.00 0.00 H new ATOM 0 HG22 ILE A 51 2.956 6.672 1.361 1.00 0.00 H new ATOM 0 HG23 ILE A 51 2.594 4.933 1.261 1.00 0.00 H new ATOM 0 HD11 ILE A 51 2.270 2.645 -1.679 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.541 3.230 -0.020 1.00 0.00 H new ATOM 0 HD13 ILE A 51 0.993 3.554 -0.836 1.00 0.00 H new ATOM 713 N LYS A 52 -0.095 7.143 1.540 1.00 0.00 N ATOM 714 CA LYS A 52 -0.406 8.102 2.599 1.00 0.00 C ATOM 715 C LYS A 52 0.565 7.938 3.773 1.00 0.00 C ATOM 716 O LYS A 52 0.793 8.885 4.531 1.00 0.00 O ATOM 717 CB LYS A 52 -1.850 7.918 3.084 1.00 0.00 C ATOM 718 CG LYS A 52 -2.781 9.072 2.728 1.00 0.00 C ATOM 719 CD LYS A 52 -2.827 10.122 3.832 1.00 0.00 C ATOM 720 CE LYS A 52 -3.167 11.497 3.280 1.00 0.00 C ATOM 721 NZ LYS A 52 -3.172 12.538 4.344 1.00 0.00 N1+ ATOM 0 H LYS A 52 -0.485 6.214 1.697 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.298 9.107 2.191 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.250 6.998 2.657 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.844 7.791 4.167 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.448 9.535 1.799 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.785 8.687 2.550 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -3.568 9.835 4.578 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.863 10.161 4.339 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -2.444 11.768 2.511 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.145 11.464 2.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -3.408 13.461 3.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -3.880 12.293 5.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.231 12.588 4.785 1.00 0.00 H new ATOM 735 N LYS A 53 1.131 6.723 3.914 1.00 0.00 N ATOM 736 CA LYS A 53 2.087 6.412 4.986 1.00 0.00 C ATOM 737 C LYS A 53 3.091 5.362 4.511 1.00 0.00 C ATOM 738 O LYS A 53 2.813 4.610 3.571 1.00 0.00 O ATOM 739 CB LYS A 53 1.364 5.920 6.253 1.00 0.00 C ATOM 740 CG LYS A 53 1.750 6.675 7.525 1.00 0.00 C ATOM 741 CD LYS A 53 0.934 7.954 7.714 1.00 0.00 C ATOM 742 CE LYS A 53 1.822 9.187 7.696 1.00 0.00 C ATOM 743 NZ LYS A 53 1.029 10.445 7.772 1.00 0.00 N1+ ATOM 0 H LYS A 53 0.938 5.938 3.292 1.00 0.00 H new ATOM 0 HA LYS A 53 2.621 7.329 5.236 1.00 0.00 H new ATOM 0 HB2 LYS A 53 0.288 6.010 6.102 1.00 0.00 H new ATOM 0 HB3 LYS A 53 1.579 4.861 6.393 1.00 0.00 H new ATOM 0 HG2 LYS A 53 1.606 6.025 8.388 1.00 0.00 H new ATOM 0 HG3 LYS A 53 2.810 6.926 7.488 1.00 0.00 H new ATOM 0 HD2 LYS A 53 0.187 8.031 6.924 1.00 0.00 H new ATOM 0 HD3 LYS A 53 0.394 7.906 8.660 1.00 0.00 H new ATOM 0 HE2 LYS A 53 2.518 9.145 8.534 1.00 0.00 H new ATOM 0 HE3 LYS A 53 2.420 9.190 6.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 1.672 11.262 7.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 0.383 10.498 6.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 0.477 10.455 8.654 1.00 0.00 H new ATOM 757 N VAL A 54 4.251 5.307 5.175 1.00 0.00 N ATOM 758 CA VAL A 54 5.317 4.365 4.809 1.00 0.00 C ATOM 759 C VAL A 54 5.913 3.691 6.048 1.00 0.00 C ATOM 760 O VAL A 54 6.214 4.350 7.048 1.00 0.00 O ATOM 761 CB VAL A 54 6.452 5.063 3.987 1.00 0.00 C ATOM 762 CG1 VAL A 54 7.616 4.115 3.698 1.00 0.00 C ATOM 763 CG2 VAL A 54 5.913 5.612 2.672 1.00 0.00 C ATOM 0 H VAL A 54 4.477 5.905 5.970 1.00 0.00 H new ATOM 0 HA VAL A 54 4.859 3.602 4.180 1.00 0.00 H new ATOM 0 HB VAL A 54 6.821 5.885 4.601 1.00 0.00 H new ATOM 0 HG11 VAL A 54 8.380 4.641 3.126 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.043 3.766 4.638 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.256 3.261 3.124 1.00 0.00 H new ATOM 0 HG21 VAL A 54 6.721 6.092 2.120 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.502 4.796 2.078 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.130 6.342 2.876 1.00 0.00 H new ATOM 773 N ASP A 55 6.069 2.371 5.948 1.00 0.00 N ATOM 774 CA ASP A 55 6.648 1.554 7.009 1.00 0.00 C ATOM 775 C ASP A 55 7.845 0.763 6.458 1.00 0.00 C ATOM 776 O ASP A 55 7.717 -0.407 6.073 1.00 0.00 O ATOM 777 CB ASP A 55 5.583 0.618 7.601 1.00 0.00 C ATOM 778 CG ASP A 55 4.787 1.280 8.709 1.00 0.00 C ATOM 779 OD1 ASP A 55 5.355 1.494 9.801 1.00 0.00 O1- ATOM 780 OD2 ASP A 55 3.596 1.583 8.486 1.00 0.00 O ATOM 0 H ASP A 55 5.795 1.837 5.123 1.00 0.00 H new ATOM 0 HA ASP A 55 7.004 2.200 7.811 1.00 0.00 H new ATOM 0 HB2 ASP A 55 4.904 0.298 6.811 1.00 0.00 H new ATOM 0 HB3 ASP A 55 6.066 -0.279 7.989 1.00 0.00 H new ATOM 785 N SER A 56 9.009 1.428 6.408 1.00 0.00 N ATOM 786 CA SER A 56 10.251 0.827 5.890 1.00 0.00 C ATOM 787 C SER A 56 10.902 -0.153 6.882 1.00 0.00 C ATOM 788 O SER A 56 11.919 -0.779 6.564 1.00 0.00 O ATOM 789 CB SER A 56 11.244 1.935 5.527 1.00 0.00 C ATOM 790 OG SER A 56 12.264 1.448 4.671 1.00 0.00 O ATOM 0 H SER A 56 9.118 2.392 6.723 1.00 0.00 H new ATOM 0 HA SER A 56 9.984 0.250 5.004 1.00 0.00 H new ATOM 0 HB2 SER A 56 10.716 2.754 5.039 1.00 0.00 H new ATOM 0 HB3 SER A 56 11.690 2.339 6.436 1.00 0.00 H new ATOM 0 HG SER A 56 12.534 0.552 4.961 1.00 0.00 H new ATOM 796 N ALA A 57 10.305 -0.287 8.075 1.00 0.00 N ATOM 797 CA ALA A 57 10.819 -1.188 9.110 1.00 0.00 C ATOM 798 C ALA A 57 10.266 -2.606 8.948 1.00 0.00 C ATOM 799 O ALA A 57 10.997 -3.586 9.119 1.00 0.00 O ATOM 800 CB ALA A 57 10.490 -0.643 10.493 1.00 0.00 C ATOM 0 H ALA A 57 9.462 0.221 8.345 1.00 0.00 H new ATOM 0 HA ALA A 57 11.902 -1.242 8.998 1.00 0.00 H new ATOM 0 HB1 ALA A 57 10.877 -1.322 11.253 1.00 0.00 H new ATOM 0 HB2 ALA A 57 10.948 0.339 10.616 1.00 0.00 H new ATOM 0 HB3 ALA A 57 9.409 -0.555 10.602 1.00 0.00 H new ATOM 806 N ARG A 58 8.972 -2.699 8.619 1.00 0.00 N ATOM 807 CA ARG A 58 8.300 -3.987 8.429 1.00 0.00 C ATOM 808 C ARG A 58 7.985 -4.250 6.946 1.00 0.00 C ATOM 809 O ARG A 58 7.264 -5.200 6.614 1.00 0.00 O ATOM 810 CB ARG A 58 7.010 -4.025 9.261 1.00 0.00 C ATOM 811 CG ARG A 58 7.243 -4.293 10.742 1.00 0.00 C ATOM 812 CD ARG A 58 6.943 -5.738 11.101 1.00 0.00 C ATOM 813 NE ARG A 58 7.283 -6.040 12.496 1.00 0.00 N ATOM 814 CZ ARG A 58 7.421 -7.276 12.998 1.00 0.00 C ATOM 815 NH1 ARG A 58 7.244 -8.353 12.236 1.00 0.00 N1+ ATOM 816 NH2 ARG A 58 7.739 -7.429 14.276 1.00 0.00 N ATOM 0 H ARG A 58 8.367 -1.890 8.478 1.00 0.00 H new ATOM 0 HA ARG A 58 8.975 -4.774 8.766 1.00 0.00 H new ATOM 0 HB2 ARG A 58 6.489 -3.074 9.151 1.00 0.00 H new ATOM 0 HB3 ARG A 58 6.353 -4.797 8.860 1.00 0.00 H new ATOM 0 HG2 ARG A 58 8.277 -4.061 10.996 1.00 0.00 H new ATOM 0 HG3 ARG A 58 6.613 -3.631 11.336 1.00 0.00 H new ATOM 0 HD2 ARG A 58 5.885 -5.941 10.934 1.00 0.00 H new ATOM 0 HD3 ARG A 58 7.503 -6.400 10.440 1.00 0.00 H new ATOM 0 HE ARG A 58 7.425 -5.253 13.130 1.00 0.00 H new ATOM 0 HH11 ARG A 58 6.999 -8.247 11.252 1.00 0.00 H new ATOM 0 HH12 ARG A 58 7.354 -9.285 12.636 1.00 0.00 H new ATOM 0 HH21 ARG A 58 7.877 -6.610 14.869 1.00 0.00 H new ATOM 0 HH22 ARG A 58 7.846 -8.365 14.666 1.00 0.00 H new ATOM 830 N GLU A 59 8.549 -3.408 6.046 1.00 0.00 N ATOM 831 CA GLU A 59 8.338 -3.514 4.577 1.00 0.00 C ATOM 832 C GLU A 59 6.848 -3.392 4.218 1.00 0.00 C ATOM 833 O GLU A 59 6.303 -4.176 3.429 1.00 0.00 O ATOM 834 CB GLU A 59 8.942 -4.820 4.015 1.00 0.00 C ATOM 835 CG GLU A 59 10.466 -4.823 3.970 1.00 0.00 C ATOM 836 CD GLU A 59 11.012 -4.273 2.667 1.00 0.00 C ATOM 837 OE1 GLU A 59 10.975 -5.001 1.653 1.00 0.00 O1- ATOM 838 OE2 GLU A 59 11.478 -3.114 2.661 1.00 0.00 O ATOM 0 H GLU A 59 9.161 -2.638 6.314 1.00 0.00 H new ATOM 0 HA GLU A 59 8.861 -2.680 4.109 1.00 0.00 H new ATOM 0 HB2 GLU A 59 8.604 -5.658 4.625 1.00 0.00 H new ATOM 0 HB3 GLU A 59 8.558 -4.983 3.008 1.00 0.00 H new ATOM 0 HG2 GLU A 59 10.851 -4.231 4.800 1.00 0.00 H new ATOM 0 HG3 GLU A 59 10.828 -5.842 4.110 1.00 0.00 H new ATOM 845 N VAL A 60 6.207 -2.379 4.812 1.00 0.00 N ATOM 846 CA VAL A 60 4.780 -2.108 4.602 1.00 0.00 C ATOM 847 C VAL A 60 4.561 -0.609 4.332 1.00 0.00 C ATOM 848 O VAL A 60 5.452 0.205 4.575 1.00 0.00 O ATOM 849 CB VAL A 60 3.917 -2.537 5.833 1.00 0.00 C ATOM 850 CG1 VAL A 60 2.467 -2.796 5.437 1.00 0.00 C ATOM 851 CG2 VAL A 60 4.483 -3.771 6.536 1.00 0.00 C ATOM 0 H VAL A 60 6.661 -1.726 5.450 1.00 0.00 H new ATOM 0 HA VAL A 60 4.463 -2.696 3.741 1.00 0.00 H new ATOM 0 HB VAL A 60 3.951 -1.701 6.532 1.00 0.00 H new ATOM 0 HG11 VAL A 60 1.897 -3.092 6.317 1.00 0.00 H new ATOM 0 HG12 VAL A 60 2.037 -1.888 5.015 1.00 0.00 H new ATOM 0 HG13 VAL A 60 2.429 -3.594 4.695 1.00 0.00 H new ATOM 0 HG21 VAL A 60 3.849 -4.030 7.384 1.00 0.00 H new ATOM 0 HG22 VAL A 60 4.512 -4.607 5.837 1.00 0.00 H new ATOM 0 HG23 VAL A 60 5.492 -3.558 6.889 1.00 0.00 H new ATOM 861 N CYS A 61 3.374 -0.266 3.802 1.00 0.00 N ATOM 862 CA CYS A 61 3.005 1.128 3.501 1.00 0.00 C ATOM 863 C CYS A 61 1.496 1.284 3.452 1.00 0.00 C ATOM 864 O CYS A 61 0.783 0.366 3.033 1.00 0.00 O ATOM 865 CB CYS A 61 3.588 1.585 2.161 1.00 0.00 C ATOM 866 SG CYS A 61 5.262 2.245 2.290 1.00 0.00 S ATOM 0 H CYS A 61 2.647 -0.943 3.571 1.00 0.00 H new ATOM 0 HA CYS A 61 3.417 1.746 4.299 1.00 0.00 H new ATOM 0 HB2 CYS A 61 3.591 0.743 1.469 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.938 2.348 1.732 1.00 0.00 H new ATOM 0 HG CYS A 61 5.828 1.786 3.367 1.00 0.00 H new ATOM 872 N LEU A 62 1.018 2.454 3.882 1.00 0.00 N ATOM 873 CA LEU A 62 -0.406 2.758 3.859 1.00 0.00 C ATOM 874 C LEU A 62 -0.706 3.599 2.638 1.00 0.00 C ATOM 875 O LEU A 62 0.021 4.550 2.340 1.00 0.00 O ATOM 876 CB LEU A 62 -0.860 3.498 5.127 1.00 0.00 C ATOM 877 CG LEU A 62 -2.205 3.047 5.756 1.00 0.00 C ATOM 878 CD1 LEU A 62 -3.318 2.917 4.710 1.00 0.00 C ATOM 879 CD2 LEU A 62 -2.037 1.740 6.522 1.00 0.00 C ATOM 0 H LEU A 62 1.602 3.205 4.250 1.00 0.00 H new ATOM 0 HA LEU A 62 -0.955 1.817 3.821 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.080 3.391 5.881 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.934 4.560 4.893 1.00 0.00 H new ATOM 0 HG LEU A 62 -2.505 3.827 6.456 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.240 2.599 5.197 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.477 3.881 4.226 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -3.030 2.179 3.962 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.994 1.445 6.953 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.690 0.962 5.842 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -1.306 1.877 7.319 1.00 0.00 H new ATOM 891 N VAL A 63 -1.774 3.242 1.936 1.00 0.00 N ATOM 892 CA VAL A 63 -2.150 3.936 0.712 1.00 0.00 C ATOM 893 C VAL A 63 -3.652 4.221 0.661 1.00 0.00 C ATOM 894 O VAL A 63 -4.467 3.431 1.153 1.00 0.00 O ATOM 895 CB VAL A 63 -1.677 3.142 -0.565 1.00 0.00 C ATOM 896 CG1 VAL A 63 -0.985 1.833 -0.200 1.00 0.00 C ATOM 897 CG2 VAL A 63 -2.809 2.867 -1.542 1.00 0.00 C ATOM 0 H VAL A 63 -2.395 2.475 2.194 1.00 0.00 H new ATOM 0 HA VAL A 63 -1.637 4.898 0.716 1.00 0.00 H new ATOM 0 HB VAL A 63 -0.958 3.794 -1.060 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -0.676 1.319 -1.110 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -0.109 2.043 0.414 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -1.675 1.200 0.358 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -2.423 2.318 -2.401 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -3.579 2.274 -1.049 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -3.237 3.811 -1.878 1.00 0.00 H new ATOM 907 N GLN A 64 -3.985 5.375 0.071 1.00 0.00 N ATOM 908 CA GLN A 64 -5.371 5.791 -0.127 1.00 0.00 C ATOM 909 C GLN A 64 -5.785 5.369 -1.539 1.00 0.00 C ATOM 910 O GLN A 64 -4.927 5.238 -2.414 1.00 0.00 O ATOM 911 CB GLN A 64 -5.522 7.310 0.046 1.00 0.00 C ATOM 912 CG GLN A 64 -6.926 7.755 0.465 1.00 0.00 C ATOM 913 CD GLN A 64 -6.946 8.467 1.806 1.00 0.00 C ATOM 914 OE1 GLN A 64 -6.476 7.938 2.815 1.00 0.00 O ATOM 915 NE2 GLN A 64 -7.500 9.675 1.824 1.00 0.00 N ATOM 0 H GLN A 64 -3.299 6.043 -0.281 1.00 0.00 H new ATOM 0 HA GLN A 64 -6.012 5.318 0.617 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -4.806 7.653 0.793 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -5.262 7.799 -0.893 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -7.334 8.417 -0.298 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -7.579 6.883 0.513 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -7.877 10.076 0.965 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -7.548 10.201 2.697 1.00 0.00 H new ATOM 924 N PHE A 65 -7.081 5.168 -1.768 1.00 0.00 N ATOM 925 CA PHE A 65 -7.546 4.699 -3.073 1.00 0.00 C ATOM 926 C PHE A 65 -8.557 5.638 -3.733 1.00 0.00 C ATOM 927 O PHE A 65 -8.970 6.642 -3.144 1.00 0.00 O ATOM 928 CB PHE A 65 -8.118 3.286 -2.912 1.00 0.00 C ATOM 929 CG PHE A 65 -7.135 2.322 -2.289 1.00 0.00 C ATOM 930 CD1 PHE A 65 -6.933 2.294 -0.918 1.00 0.00 C ATOM 931 CD2 PHE A 65 -6.402 1.468 -3.079 1.00 0.00 C ATOM 932 CE1 PHE A 65 -6.019 1.431 -0.356 1.00 0.00 C ATOM 933 CE2 PHE A 65 -5.483 0.598 -2.522 1.00 0.00 C ATOM 934 CZ PHE A 65 -5.293 0.581 -1.159 1.00 0.00 C ATOM 0 H PHE A 65 -7.818 5.319 -1.080 1.00 0.00 H new ATOM 0 HA PHE A 65 -6.691 4.684 -3.749 1.00 0.00 H new ATOM 0 HB2 PHE A 65 -9.016 3.331 -2.296 1.00 0.00 H new ATOM 0 HB3 PHE A 65 -8.421 2.908 -3.889 1.00 0.00 H new ATOM 0 HD1 PHE A 65 -7.500 2.958 -0.282 1.00 0.00 H new ATOM 0 HD2 PHE A 65 -6.546 1.477 -4.149 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -5.872 1.421 0.714 1.00 0.00 H new ATOM 0 HE2 PHE A 65 -4.915 -0.067 -3.156 1.00 0.00 H new ATOM 0 HZ PHE A 65 -4.576 -0.098 -0.721 1.00 0.00 H new ATOM 944 N GLU A 66 -8.947 5.283 -4.975 1.00 0.00 N ATOM 945 CA GLU A 66 -9.893 6.063 -5.787 1.00 0.00 C ATOM 946 C GLU A 66 -11.252 6.242 -5.100 1.00 0.00 C ATOM 947 O GLU A 66 -11.814 7.342 -5.128 1.00 0.00 O ATOM 948 CB GLU A 66 -10.077 5.397 -7.155 1.00 0.00 C ATOM 949 CG GLU A 66 -10.324 6.382 -8.299 1.00 0.00 C ATOM 950 CD GLU A 66 -9.064 7.095 -8.777 1.00 0.00 C ATOM 951 OE1 GLU A 66 -8.010 6.434 -8.914 1.00 0.00 O ATOM 952 OE2 GLU A 66 -9.140 8.317 -9.028 1.00 0.00 O1- ATOM 0 H GLU A 66 -8.610 4.441 -5.442 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.467 7.058 -5.913 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -9.189 4.807 -7.383 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -10.915 4.703 -7.100 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -10.768 5.847 -9.138 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -11.051 7.126 -7.975 1.00 0.00 H new ATOM 959 N ASP A 67 -11.779 5.169 -4.483 1.00 0.00 N ATOM 960 CA ASP A 67 -13.068 5.254 -3.797 1.00 0.00 C ATOM 961 C ASP A 67 -12.863 5.547 -2.295 1.00 0.00 C ATOM 962 O ASP A 67 -13.565 5.004 -1.432 1.00 0.00 O ATOM 963 CB ASP A 67 -13.880 3.970 -4.043 1.00 0.00 C ATOM 964 CG ASP A 67 -15.348 4.106 -3.672 1.00 0.00 C ATOM 965 OD1 ASP A 67 -16.101 4.737 -4.444 1.00 0.00 O1- ATOM 966 OD2 ASP A 67 -15.742 3.583 -2.608 1.00 0.00 O ATOM 0 H ASP A 67 -11.337 4.251 -4.448 1.00 0.00 H new ATOM 0 HA ASP A 67 -13.644 6.085 -4.204 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -13.802 3.695 -5.095 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -13.441 3.155 -3.467 1.00 0.00 H new ATOM 971 N ASP A 68 -11.878 6.435 -2.011 1.00 0.00 N ATOM 972 CA ASP A 68 -11.512 6.891 -0.643 1.00 0.00 C ATOM 973 C ASP A 68 -11.381 5.739 0.375 1.00 0.00 C ATOM 974 O ASP A 68 -12.072 5.707 1.403 1.00 0.00 O ATOM 975 CB ASP A 68 -12.466 8.009 -0.135 1.00 0.00 C ATOM 976 CG ASP A 68 -13.930 7.596 -0.045 1.00 0.00 C ATOM 977 OD1 ASP A 68 -14.340 7.091 1.021 1.00 0.00 O ATOM 978 OD2 ASP A 68 -14.662 7.780 -1.041 1.00 0.00 O1- ATOM 0 H ASP A 68 -11.305 6.863 -2.738 1.00 0.00 H new ATOM 0 HA ASP A 68 -10.514 7.321 -0.729 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -12.132 8.335 0.850 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -12.384 8.869 -0.800 1.00 0.00 H new ATOM 983 N SER A 69 -10.490 4.795 0.066 1.00 0.00 N ATOM 984 CA SER A 69 -10.240 3.647 0.935 1.00 0.00 C ATOM 985 C SER A 69 -8.853 3.734 1.559 1.00 0.00 C ATOM 986 O SER A 69 -7.917 4.245 0.941 1.00 0.00 O ATOM 987 CB SER A 69 -10.375 2.333 0.150 1.00 0.00 C ATOM 988 OG SER A 69 -11.377 1.505 0.713 1.00 0.00 O ATOM 0 H SER A 69 -9.927 4.805 -0.785 1.00 0.00 H new ATOM 0 HA SER A 69 -10.985 3.661 1.731 1.00 0.00 H new ATOM 0 HB2 SER A 69 -10.620 2.550 -0.890 1.00 0.00 H new ATOM 0 HB3 SER A 69 -9.421 1.806 0.150 1.00 0.00 H new ATOM 0 HG SER A 69 -11.445 0.676 0.195 1.00 0.00 H new ATOM 994 N GLN A 70 -8.748 3.266 2.803 1.00 0.00 N ATOM 995 CA GLN A 70 -7.478 3.237 3.518 1.00 0.00 C ATOM 996 C GLN A 70 -7.138 1.788 3.828 1.00 0.00 C ATOM 997 O GLN A 70 -7.637 1.203 4.800 1.00 0.00 O ATOM 998 CB GLN A 70 -7.533 4.088 4.793 1.00 0.00 C ATOM 999 CG GLN A 70 -6.967 5.491 4.611 1.00 0.00 C ATOM 1000 CD GLN A 70 -5.453 5.539 4.709 1.00 0.00 C ATOM 1001 OE1 GLN A 70 -4.792 5.688 3.567 1.00 0.00 O flip ATOM 1002 NE2 GLN A 70 -4.885 5.441 5.797 1.00 0.00 N flip ATOM 0 H GLN A 70 -9.536 2.900 3.337 1.00 0.00 H new ATOM 0 HA GLN A 70 -6.696 3.670 2.895 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -8.568 4.163 5.126 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -6.979 3.581 5.583 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -7.275 5.877 3.639 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -7.395 6.150 5.366 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -5.433 5.328 6.650 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -3.867 5.473 5.845 1.00 0.00 H new ATOM 1011 N PHE A 71 -6.293 1.211 2.977 1.00 0.00 N ATOM 1012 CA PHE A 71 -5.912 -0.189 3.095 1.00 0.00 C ATOM 1013 C PHE A 71 -4.403 -0.358 3.225 1.00 0.00 C ATOM 1014 O PHE A 71 -3.633 0.141 2.399 1.00 0.00 O ATOM 1015 CB PHE A 71 -6.455 -0.954 1.869 1.00 0.00 C ATOM 1016 CG PHE A 71 -7.838 -1.577 2.020 1.00 0.00 C ATOM 1017 CD1 PHE A 71 -8.657 -1.338 3.128 1.00 0.00 C ATOM 1018 CD2 PHE A 71 -8.319 -2.408 1.022 1.00 0.00 C ATOM 1019 CE1 PHE A 71 -9.906 -1.921 3.225 1.00 0.00 C ATOM 1020 CE2 PHE A 71 -9.569 -2.990 1.118 1.00 0.00 C ATOM 1021 CZ PHE A 71 -10.362 -2.748 2.220 1.00 0.00 C ATOM 0 H PHE A 71 -5.858 1.698 2.194 1.00 0.00 H new ATOM 0 HA PHE A 71 -6.347 -0.599 4.007 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -6.479 -0.269 1.021 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -5.749 -1.746 1.619 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -8.309 -0.689 3.918 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -7.707 -2.605 0.154 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -10.526 -1.729 4.088 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -9.925 -3.635 0.329 1.00 0.00 H new ATOM 0 HZ PHE A 71 -11.338 -3.205 2.296 1.00 0.00 H new ATOM 1031 N LEU A 72 -4.002 -1.074 4.287 1.00 0.00 N ATOM 1032 CA LEU A 72 -2.595 -1.356 4.586 1.00 0.00 C ATOM 1033 C LEU A 72 -2.058 -2.438 3.634 1.00 0.00 C ATOM 1034 O LEU A 72 -2.497 -3.593 3.681 1.00 0.00 O ATOM 1035 CB LEU A 72 -2.487 -1.806 6.055 1.00 0.00 C ATOM 1036 CG LEU A 72 -1.068 -1.965 6.616 1.00 0.00 C ATOM 1037 CD1 LEU A 72 -0.935 -1.260 7.958 1.00 0.00 C ATOM 1038 CD2 LEU A 72 -0.719 -3.440 6.755 1.00 0.00 C ATOM 0 H LEU A 72 -4.651 -1.475 4.964 1.00 0.00 H new ATOM 0 HA LEU A 72 -1.992 -0.460 4.440 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -3.020 -1.084 6.674 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -3.005 -2.759 6.159 1.00 0.00 H new ATOM 0 HG LEU A 72 -0.369 -1.503 5.918 1.00 0.00 H new ATOM 0 HD11 LEU A 72 0.079 -1.386 8.336 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -1.146 -0.198 7.834 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -1.643 -1.690 8.667 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.290 -3.539 7.154 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -1.426 -3.919 7.433 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -0.771 -3.920 5.778 1.00 0.00 H new ATOM 1050 N VAL A 73 -1.121 -2.046 2.767 1.00 0.00 N ATOM 1051 CA VAL A 73 -0.537 -2.976 1.784 1.00 0.00 C ATOM 1052 C VAL A 73 0.945 -3.226 2.037 1.00 0.00 C ATOM 1053 O VAL A 73 1.661 -2.361 2.547 1.00 0.00 O ATOM 1054 CB VAL A 73 -0.702 -2.493 0.313 1.00 0.00 C ATOM 1055 CG1 VAL A 73 -0.870 -3.685 -0.628 1.00 0.00 C ATOM 1056 CG2 VAL A 73 -1.864 -1.514 0.158 1.00 0.00 C ATOM 0 H VAL A 73 -0.749 -1.097 2.722 1.00 0.00 H new ATOM 0 HA VAL A 73 -1.097 -3.902 1.917 1.00 0.00 H new ATOM 0 HB VAL A 73 0.208 -1.958 0.042 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -0.984 -3.327 -1.651 1.00 0.00 H new ATOM 0 HG12 VAL A 73 0.009 -4.326 -0.563 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -1.755 -4.253 -0.341 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -1.942 -1.204 -0.884 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -2.791 -1.999 0.462 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -1.689 -0.640 0.785 1.00 0.00 H new ATOM 1066 N LEU A 74 1.381 -4.433 1.650 1.00 0.00 N ATOM 1067 CA LEU A 74 2.773 -4.862 1.785 1.00 0.00 C ATOM 1068 C LEU A 74 3.561 -4.488 0.536 1.00 0.00 C ATOM 1069 O LEU A 74 3.010 -4.487 -0.567 1.00 0.00 O ATOM 1070 CB LEU A 74 2.855 -6.392 1.997 1.00 0.00 C ATOM 1071 CG LEU A 74 2.166 -6.986 3.251 1.00 0.00 C ATOM 1072 CD1 LEU A 74 2.460 -6.169 4.501 1.00 0.00 C ATOM 1073 CD2 LEU A 74 0.661 -7.124 3.041 1.00 0.00 C ATOM 0 H LEU A 74 0.773 -5.139 1.234 1.00 0.00 H new ATOM 0 HA LEU A 74 3.200 -4.358 2.652 1.00 0.00 H new ATOM 0 HB2 LEU A 74 2.426 -6.875 1.119 1.00 0.00 H new ATOM 0 HB3 LEU A 74 3.909 -6.669 2.031 1.00 0.00 H new ATOM 0 HG LEU A 74 2.584 -7.981 3.402 1.00 0.00 H new ATOM 0 HD11 LEU A 74 1.958 -6.620 5.357 1.00 0.00 H new ATOM 0 HD12 LEU A 74 3.535 -6.151 4.679 1.00 0.00 H new ATOM 0 HD13 LEU A 74 2.098 -5.150 4.363 1.00 0.00 H new ATOM 0 HD21 LEU A 74 0.205 -7.543 3.938 1.00 0.00 H new ATOM 0 HD22 LEU A 74 0.230 -6.143 2.840 1.00 0.00 H new ATOM 0 HD23 LEU A 74 0.471 -7.784 2.195 1.00 0.00 H new ATOM 1085 N TRP A 75 4.860 -4.200 0.710 1.00 0.00 N ATOM 1086 CA TRP A 75 5.745 -3.823 -0.413 1.00 0.00 C ATOM 1087 C TRP A 75 5.843 -4.929 -1.478 1.00 0.00 C ATOM 1088 O TRP A 75 6.304 -4.679 -2.595 1.00 0.00 O ATOM 1089 CB TRP A 75 7.149 -3.472 0.104 1.00 0.00 C ATOM 1090 CG TRP A 75 7.240 -2.188 0.897 1.00 0.00 C ATOM 1091 CD1 TRP A 75 6.230 -1.543 1.565 1.00 0.00 C ATOM 1092 CD2 TRP A 75 8.425 -1.401 1.119 1.00 0.00 C ATOM 1093 NE1 TRP A 75 6.709 -0.409 2.166 1.00 0.00 N ATOM 1094 CE2 TRP A 75 8.050 -0.301 1.912 1.00 0.00 C ATOM 1095 CE3 TRP A 75 9.764 -1.517 0.722 1.00 0.00 C ATOM 1096 CZ2 TRP A 75 8.961 0.671 2.316 1.00 0.00 C ATOM 1097 CZ3 TRP A 75 10.666 -0.550 1.126 1.00 0.00 C ATOM 1098 CH2 TRP A 75 10.260 0.532 1.917 1.00 0.00 C ATOM 0 H TRP A 75 5.325 -4.220 1.617 1.00 0.00 H new ATOM 0 HA TRP A 75 5.300 -2.948 -0.887 1.00 0.00 H new ATOM 0 HB2 TRP A 75 7.504 -4.292 0.728 1.00 0.00 H new ATOM 0 HB3 TRP A 75 7.826 -3.403 -0.748 1.00 0.00 H new ATOM 0 HD1 TRP A 75 5.205 -1.881 1.610 1.00 0.00 H new ATOM 0 HE1 TRP A 75 6.156 0.249 2.715 1.00 0.00 H new ATOM 0 HE3 TRP A 75 10.086 -2.347 0.111 1.00 0.00 H new ATOM 0 HZ2 TRP A 75 8.651 1.507 2.925 1.00 0.00 H new ATOM 0 HZ3 TRP A 75 11.701 -0.630 0.827 1.00 0.00 H new ATOM 0 HH2 TRP A 75 10.988 1.271 2.217 1.00 0.00 H new ATOM 1109 N LYS A 76 5.405 -6.147 -1.119 1.00 0.00 N ATOM 1110 CA LYS A 76 5.423 -7.295 -2.038 1.00 0.00 C ATOM 1111 C LYS A 76 4.149 -7.341 -2.900 1.00 0.00 C ATOM 1112 O LYS A 76 4.190 -7.781 -4.052 1.00 0.00 O ATOM 1113 CB LYS A 76 5.605 -8.627 -1.275 1.00 0.00 C ATOM 1114 CG LYS A 76 4.756 -8.778 -0.010 1.00 0.00 C ATOM 1115 CD LYS A 76 4.577 -10.241 0.363 1.00 0.00 C ATOM 1116 CE LYS A 76 4.134 -10.400 1.811 1.00 0.00 C ATOM 1117 NZ LYS A 76 5.238 -10.903 2.676 1.00 0.00 N1+ ATOM 0 H LYS A 76 5.033 -6.362 -0.194 1.00 0.00 H new ATOM 0 HA LYS A 76 6.279 -7.163 -2.700 1.00 0.00 H new ATOM 0 HB2 LYS A 76 5.369 -9.449 -1.951 1.00 0.00 H new ATOM 0 HB3 LYS A 76 6.655 -8.730 -1.002 1.00 0.00 H new ATOM 0 HG2 LYS A 76 5.230 -8.246 0.815 1.00 0.00 H new ATOM 0 HG3 LYS A 76 3.780 -8.318 -0.167 1.00 0.00 H new ATOM 0 HD2 LYS A 76 3.839 -10.697 -0.296 1.00 0.00 H new ATOM 0 HD3 LYS A 76 5.515 -10.774 0.208 1.00 0.00 H new ATOM 0 HE2 LYS A 76 3.783 -9.441 2.191 1.00 0.00 H new ATOM 0 HE3 LYS A 76 3.291 -11.090 1.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 4.897 -10.998 3.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 5.556 -11.830 2.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 6.032 -10.232 2.650 1.00 0.00 H new ATOM 1131 N ASP A 77 3.031 -6.882 -2.322 1.00 0.00 N ATOM 1132 CA ASP A 77 1.736 -6.847 -3.014 1.00 0.00 C ATOM 1133 C ASP A 77 1.517 -5.502 -3.723 1.00 0.00 C ATOM 1134 O ASP A 77 0.444 -5.254 -4.287 1.00 0.00 O ATOM 1135 CB ASP A 77 0.603 -7.094 -2.013 1.00 0.00 C ATOM 1136 CG ASP A 77 0.138 -8.536 -2.008 1.00 0.00 C ATOM 1137 OD1 ASP A 77 -0.761 -8.873 -2.807 1.00 0.00 O1- ATOM 1138 OD2 ASP A 77 0.673 -9.330 -1.206 1.00 0.00 O ATOM 0 H ASP A 77 2.999 -6.526 -1.367 1.00 0.00 H new ATOM 0 HA ASP A 77 1.737 -7.633 -3.769 1.00 0.00 H new ATOM 0 HB2 ASP A 77 0.940 -6.821 -1.013 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -0.239 -6.445 -2.254 1.00 0.00 H new ATOM 1143 N ILE A 78 2.547 -4.652 -3.702 1.00 0.00 N ATOM 1144 CA ILE A 78 2.475 -3.327 -4.316 1.00 0.00 C ATOM 1145 C ILE A 78 3.283 -3.266 -5.618 1.00 0.00 C ATOM 1146 O ILE A 78 4.371 -3.839 -5.721 1.00 0.00 O ATOM 1147 CB ILE A 78 2.956 -2.227 -3.319 1.00 0.00 C ATOM 1148 CG1 ILE A 78 1.980 -2.150 -2.130 1.00 0.00 C ATOM 1149 CG2 ILE A 78 3.072 -0.858 -4.002 1.00 0.00 C ATOM 1150 CD1 ILE A 78 2.545 -1.485 -0.895 1.00 0.00 C ATOM 0 H ILE A 78 3.444 -4.861 -3.264 1.00 0.00 H new ATOM 0 HA ILE A 78 1.431 -3.136 -4.564 1.00 0.00 H new ATOM 0 HB ILE A 78 3.949 -2.499 -2.961 1.00 0.00 H new ATOM 0 HG12 ILE A 78 1.088 -1.607 -2.443 1.00 0.00 H new ATOM 0 HG13 ILE A 78 1.664 -3.160 -1.870 1.00 0.00 H new ATOM 0 HG21 ILE A 78 3.409 -0.117 -3.277 1.00 0.00 H new ATOM 0 HG22 ILE A 78 3.790 -0.919 -4.820 1.00 0.00 H new ATOM 0 HG23 ILE A 78 2.099 -0.564 -4.395 1.00 0.00 H new ATOM 0 HD11 ILE A 78 1.790 -1.475 -0.109 1.00 0.00 H new ATOM 0 HD12 ILE A 78 3.419 -2.038 -0.551 1.00 0.00 H new ATOM 0 HD13 ILE A 78 2.834 -0.461 -1.133 1.00 0.00 H new ATOM 1162 N SER A 79 2.715 -2.560 -6.602 1.00 0.00 N ATOM 1163 CA SER A 79 3.341 -2.360 -7.906 1.00 0.00 C ATOM 1164 C SER A 79 3.271 -0.870 -8.284 1.00 0.00 C ATOM 1165 O SER A 79 2.183 -0.367 -8.575 1.00 0.00 O ATOM 1166 CB SER A 79 2.646 -3.215 -8.978 1.00 0.00 C ATOM 1167 OG SER A 79 3.593 -3.942 -9.743 1.00 0.00 O ATOM 0 H SER A 79 1.804 -2.111 -6.512 1.00 0.00 H new ATOM 0 HA SER A 79 4.384 -2.670 -7.850 1.00 0.00 H new ATOM 0 HB2 SER A 79 1.951 -3.906 -8.502 1.00 0.00 H new ATOM 0 HB3 SER A 79 2.058 -2.574 -9.635 1.00 0.00 H new ATOM 0 HG SER A 79 3.126 -4.479 -10.417 1.00 0.00 H new ATOM 1173 N PRO A 80 4.416 -0.111 -8.264 1.00 0.00 N ATOM 1174 CA PRO A 80 4.419 1.329 -8.617 1.00 0.00 C ATOM 1175 C PRO A 80 3.779 1.611 -9.981 1.00 0.00 C ATOM 1176 O PRO A 80 4.202 1.071 -11.008 1.00 0.00 O ATOM 1177 CB PRO A 80 5.907 1.694 -8.621 1.00 0.00 C ATOM 1178 CG PRO A 80 6.525 0.722 -7.680 1.00 0.00 C ATOM 1179 CD PRO A 80 5.776 -0.567 -7.876 1.00 0.00 C ATOM 0 HA PRO A 80 3.828 1.918 -7.916 1.00 0.00 H new ATOM 0 HB2 PRO A 80 6.335 1.608 -9.620 1.00 0.00 H new ATOM 0 HB3 PRO A 80 6.066 2.721 -8.293 1.00 0.00 H new ATOM 0 HG2 PRO A 80 7.587 0.594 -7.891 1.00 0.00 H new ATOM 0 HG3 PRO A 80 6.444 1.069 -6.650 1.00 0.00 H new ATOM 0 HD2 PRO A 80 6.231 -1.184 -8.651 1.00 0.00 H new ATOM 0 HD3 PRO A 80 5.756 -1.164 -6.964 1.00 0.00 H new ATOM 1187 N ALA A 81 2.743 2.461 -9.961 1.00 0.00 N ATOM 1188 CA ALA A 81 1.992 2.834 -11.163 1.00 0.00 C ATOM 1189 C ALA A 81 2.747 3.884 -12.004 1.00 0.00 C ATOM 1190 O ALA A 81 3.977 3.965 -11.931 1.00 0.00 O ATOM 1191 CB ALA A 81 0.608 3.333 -10.754 1.00 0.00 C ATOM 0 H ALA A 81 2.404 2.908 -9.109 1.00 0.00 H new ATOM 0 HA ALA A 81 1.880 1.954 -11.797 1.00 0.00 H new ATOM 0 HB1 ALA A 81 0.044 3.612 -11.644 1.00 0.00 H new ATOM 0 HB2 ALA A 81 0.079 2.542 -10.222 1.00 0.00 H new ATOM 0 HB3 ALA A 81 0.712 4.201 -10.103 1.00 0.00 H new