USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 377 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 45 GLN : amide:sc= -0.211 X(o=-3.1,f=-3.3) USER MOD Set 1.2: A 48 GLN : amide:sc= -0.714 K(o=-3.1,f=-4.9!) USER MOD Set 1.3: A 68 TYR OH : rot -39:sc= -2.21 USER MOD Set 2.1: A 51 TYR OH : rot 30:sc= -0.937 USER MOD Set 2.2: A 63 THR OG1 : rot 27:sc= 0.735 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= -0.0245 X(o=-0.024,f=-0.44) USER MOD Single : A 49 GLN : amide:sc= -0.153 K(o=-0.15,f=-2.3!) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 15:sc= -0.272 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.249 X(o=-0.25,f=-0.74) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -0.483 X(o=-0.48,f=-0.28) USER MOD Single : A 70 HIS : no HE2:sc= -7.69! C(o=-7.7!,f=-11!) USER MOD Single : A 74 THR OG1 : rot 107:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 378 N ALA A 27 -6.466 -2.969 4.306 1.00 0.00 N ATOM 379 CA ALA A 27 -6.754 -1.661 4.871 1.00 0.00 C ATOM 380 C ALA A 27 -6.459 -1.646 6.369 1.00 0.00 C ATOM 381 O ALA A 27 -6.244 -0.585 6.955 1.00 0.00 O ATOM 382 CB ALA A 27 -8.204 -1.279 4.624 1.00 0.00 C ATOM 0 HA ALA A 27 -6.111 -0.931 4.380 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -8.400 -0.297 5.054 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.395 -1.250 3.551 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -8.859 -2.016 5.089 1.00 0.00 H new ATOM 388 N SER A 28 -6.450 -2.829 6.992 1.00 0.00 N ATOM 389 CA SER A 28 -6.181 -2.929 8.423 1.00 0.00 C ATOM 390 C SER A 28 -4.829 -2.316 8.772 1.00 0.00 C ATOM 391 O SER A 28 -4.629 -1.818 9.880 1.00 0.00 O ATOM 392 CB SER A 28 -6.225 -4.390 8.874 1.00 0.00 C ATOM 393 OG SER A 28 -7.501 -4.726 9.391 1.00 0.00 O ATOM 0 H SER A 28 -6.625 -3.721 6.529 1.00 0.00 H new ATOM 0 HA SER A 28 -6.956 -2.371 8.949 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.987 -5.041 8.033 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.464 -4.562 9.635 1.00 0.00 H new ATOM 0 HG SER A 28 -7.504 -5.665 9.671 1.00 0.00 H new ATOM 399 N GLU A 29 -3.902 -2.356 7.818 1.00 0.00 N ATOM 400 CA GLU A 29 -2.568 -1.804 8.028 1.00 0.00 C ATOM 401 C GLU A 29 -2.641 -0.319 8.374 1.00 0.00 C ATOM 402 O GLU A 29 -2.035 0.132 9.348 1.00 0.00 O ATOM 403 CB GLU A 29 -1.704 -2.007 6.781 1.00 0.00 C ATOM 404 CG GLU A 29 -2.335 -1.472 5.506 1.00 0.00 C ATOM 405 CD GLU A 29 -1.907 -0.050 5.196 1.00 0.00 C ATOM 406 OE1 GLU A 29 -0.856 0.381 5.717 1.00 0.00 O ATOM 407 OE2 GLU A 29 -2.623 0.632 4.433 1.00 0.00 O ATOM 0 H GLU A 29 -4.050 -2.764 6.895 1.00 0.00 H new ATOM 0 HA GLU A 29 -2.113 -2.332 8.866 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.742 -1.517 6.933 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.504 -3.071 6.658 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -2.064 -2.119 4.672 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.420 -1.509 5.599 1.00 0.00 H new ATOM 414 N ASP A 30 -3.389 0.436 7.574 1.00 0.00 N ATOM 415 CA ASP A 30 -3.540 1.869 7.799 1.00 0.00 C ATOM 416 C ASP A 30 -4.068 2.143 9.202 1.00 0.00 C ATOM 417 O ASP A 30 -3.766 3.176 9.802 1.00 0.00 O ATOM 418 CB ASP A 30 -4.484 2.475 6.758 1.00 0.00 C ATOM 419 CG ASP A 30 -3.758 2.895 5.497 1.00 0.00 C ATOM 420 OD1 ASP A 30 -2.703 3.554 5.609 1.00 0.00 O ATOM 421 OD2 ASP A 30 -4.245 2.569 4.394 1.00 0.00 O ATOM 0 H ASP A 30 -3.899 0.079 6.766 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.559 2.333 7.701 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.256 1.748 6.505 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.989 3.340 7.189 1.00 0.00 H new ATOM 426 N GLU A 31 -4.853 1.208 9.727 1.00 0.00 N ATOM 427 CA GLU A 31 -5.415 1.347 11.063 1.00 0.00 C ATOM 428 C GLU A 31 -4.330 1.170 12.119 1.00 0.00 C ATOM 429 O GLU A 31 -4.376 1.782 13.186 1.00 0.00 O ATOM 430 CB GLU A 31 -6.531 0.325 11.284 1.00 0.00 C ATOM 431 CG GLU A 31 -7.189 0.430 12.649 1.00 0.00 C ATOM 432 CD GLU A 31 -8.237 -0.641 12.876 1.00 0.00 C ATOM 433 OE1 GLU A 31 -8.072 -1.757 12.340 1.00 0.00 O ATOM 434 OE2 GLU A 31 -9.224 -0.365 13.591 1.00 0.00 O ATOM 0 H GLU A 31 -5.114 0.347 9.247 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.834 2.349 11.154 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.290 0.456 10.513 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.123 -0.678 11.163 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.425 0.355 13.423 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.651 1.412 12.751 1.00 0.00 H new ATOM 441 N ALA A 32 -3.348 0.328 11.811 1.00 0.00 N ATOM 442 CA ALA A 32 -2.249 0.068 12.729 1.00 0.00 C ATOM 443 C ALA A 32 -1.304 1.261 12.804 1.00 0.00 C ATOM 444 O ALA A 32 -0.729 1.540 13.856 1.00 0.00 O ATOM 445 CB ALA A 32 -1.493 -1.184 12.313 1.00 0.00 C ATOM 0 H ALA A 32 -3.293 -0.185 10.931 1.00 0.00 H new ATOM 0 HA ALA A 32 -2.670 -0.092 13.722 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -0.675 -1.363 13.010 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -2.171 -2.038 12.321 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.091 -1.050 11.309 1.00 0.00 H new ATOM 451 N ILE A 33 -1.151 1.966 11.688 1.00 0.00 N ATOM 452 CA ILE A 33 -0.275 3.131 11.654 1.00 0.00 C ATOM 453 C ILE A 33 -0.908 4.297 12.391 1.00 0.00 C ATOM 454 O ILE A 33 -0.236 5.022 13.125 1.00 0.00 O ATOM 455 CB ILE A 33 0.060 3.584 10.219 1.00 0.00 C ATOM 456 CG1 ILE A 33 0.268 2.380 9.300 1.00 0.00 C ATOM 457 CG2 ILE A 33 1.298 4.464 10.230 1.00 0.00 C ATOM 458 CD1 ILE A 33 0.410 2.757 7.841 1.00 0.00 C ATOM 0 H ILE A 33 -1.616 1.755 10.805 1.00 0.00 H new ATOM 0 HA ILE A 33 0.651 2.827 12.142 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.781 4.159 9.833 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.160 1.840 9.617 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.574 1.697 9.411 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.529 4.780 9.213 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.115 5.342 10.850 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.140 3.903 10.635 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.555 1.856 7.245 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -0.492 3.271 7.509 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.270 3.416 7.717 1.00 0.00 H new ATOM 470 N ILE A 34 -2.210 4.477 12.193 1.00 0.00 N ATOM 471 CA ILE A 34 -2.927 5.559 12.847 1.00 0.00 C ATOM 472 C ILE A 34 -2.932 5.362 14.356 1.00 0.00 C ATOM 473 O ILE A 34 -2.798 6.320 15.118 1.00 0.00 O ATOM 474 CB ILE A 34 -4.378 5.678 12.343 1.00 0.00 C ATOM 475 CG1 ILE A 34 -5.128 4.365 12.558 1.00 0.00 C ATOM 476 CG2 ILE A 34 -4.397 6.068 10.873 1.00 0.00 C ATOM 477 CD1 ILE A 34 -6.597 4.443 12.206 1.00 0.00 C ATOM 0 H ILE A 34 -2.785 3.890 11.588 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.403 6.482 12.598 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.881 6.458 12.915 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.660 3.586 11.957 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.028 4.066 13.601 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.429 6.148 10.531 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.897 7.028 10.745 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.879 5.308 10.288 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -7.066 3.475 12.383 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.080 5.199 12.825 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.706 4.711 11.155 1.00 0.00 H new ATOM 489 N LYS A 35 -3.069 4.111 14.785 1.00 0.00 N ATOM 490 CA LYS A 35 -3.073 3.795 16.206 1.00 0.00 C ATOM 491 C LYS A 35 -1.673 3.958 16.780 1.00 0.00 C ATOM 492 O LYS A 35 -1.497 4.443 17.898 1.00 0.00 O ATOM 493 CB LYS A 35 -3.574 2.368 16.436 1.00 0.00 C ATOM 494 CG LYS A 35 -3.834 2.045 17.899 1.00 0.00 C ATOM 495 CD LYS A 35 -5.138 1.285 18.081 1.00 0.00 C ATOM 496 CE LYS A 35 -5.105 0.411 19.323 1.00 0.00 C ATOM 497 NZ LYS A 35 -6.419 -0.240 19.579 1.00 0.00 N ATOM 0 H LYS A 35 -3.178 3.304 14.171 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.747 4.484 16.714 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.494 2.219 15.870 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.840 1.666 16.042 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.009 1.452 18.294 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.867 2.969 18.476 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.965 1.991 18.154 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.325 0.665 17.204 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.337 -0.354 19.208 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.826 1.016 20.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.355 -0.827 20.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.148 0.490 19.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.674 -0.838 18.767 1.00 0.00 H new ATOM 511 N GLY A 36 -0.678 3.562 15.994 1.00 0.00 N ATOM 512 CA GLY A 36 0.700 3.683 16.424 1.00 0.00 C ATOM 513 C GLY A 36 1.152 5.126 16.470 1.00 0.00 C ATOM 514 O GLY A 36 1.887 5.529 17.373 1.00 0.00 O ATOM 0 H GLY A 36 -0.803 3.159 15.065 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.813 3.236 17.412 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.343 3.123 15.745 1.00 0.00 H new ATOM 518 N LEU A 37 0.706 5.909 15.494 1.00 0.00 N ATOM 519 CA LEU A 37 1.059 7.320 15.419 1.00 0.00 C ATOM 520 C LEU A 37 0.416 8.100 16.560 1.00 0.00 C ATOM 521 O LEU A 37 0.987 9.066 17.066 1.00 0.00 O ATOM 522 CB LEU A 37 0.619 7.906 14.075 1.00 0.00 C ATOM 523 CG LEU A 37 1.407 7.409 12.862 1.00 0.00 C ATOM 524 CD1 LEU A 37 0.628 7.663 11.581 1.00 0.00 C ATOM 525 CD2 LEU A 37 2.769 8.082 12.801 1.00 0.00 C ATOM 0 H LEU A 37 0.097 5.588 14.741 1.00 0.00 H new ATOM 0 HA LEU A 37 2.142 7.405 15.508 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.435 7.675 13.923 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.704 8.992 14.124 1.00 0.00 H new ATOM 0 HG LEU A 37 1.558 6.334 12.965 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.203 7.303 10.728 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.325 7.136 11.624 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.447 8.732 11.471 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.317 7.717 11.932 1.00 0.00 H new ATOM 0 HD22 LEU A 37 2.638 9.161 12.721 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.330 7.851 13.707 1.00 0.00 H new ATOM 537 N ALA A 38 -0.780 7.676 16.960 1.00 0.00 N ATOM 538 CA ALA A 38 -1.500 8.338 18.040 1.00 0.00 C ATOM 539 C ALA A 38 -0.868 8.038 19.396 1.00 0.00 C ATOM 540 O ALA A 38 -1.028 8.802 20.347 1.00 0.00 O ATOM 541 CB ALA A 38 -2.961 7.914 18.034 1.00 0.00 C ATOM 0 H ALA A 38 -1.269 6.879 16.553 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.440 9.414 17.874 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.489 8.415 18.845 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.415 8.188 17.082 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.027 6.835 18.170 1.00 0.00 H new ATOM 547 N ARG A 39 -0.153 6.919 19.483 1.00 0.00 N ATOM 548 CA ARG A 39 0.494 6.524 20.730 1.00 0.00 C ATOM 549 C ARG A 39 1.989 6.830 20.706 1.00 0.00 C ATOM 550 O ARG A 39 2.599 7.062 21.749 1.00 0.00 O ATOM 551 CB ARG A 39 0.269 5.035 20.996 1.00 0.00 C ATOM 552 CG ARG A 39 0.020 4.710 22.460 1.00 0.00 C ATOM 553 CD ARG A 39 1.323 4.500 23.216 1.00 0.00 C ATOM 554 NE ARG A 39 1.595 3.085 23.454 1.00 0.00 N ATOM 555 CZ ARG A 39 2.451 2.639 24.371 1.00 0.00 C ATOM 556 NH1 ARG A 39 3.120 3.494 25.136 1.00 0.00 N ATOM 557 NH2 ARG A 39 2.639 1.336 24.524 1.00 0.00 N ATOM 0 H ARG A 39 -0.008 6.272 18.708 1.00 0.00 H new ATOM 0 HA ARG A 39 0.044 7.105 21.535 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.582 4.694 20.407 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.140 4.477 20.651 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.543 5.520 22.923 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.594 3.812 22.535 1.00 0.00 H new ATOM 0 HD2 ARG A 39 2.145 4.937 22.650 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.278 5.026 24.170 1.00 0.00 H new ATOM 0 HE ARG A 39 1.100 2.398 22.885 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.979 4.498 25.023 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.775 3.147 25.837 1.00 0.00 H new ATOM 0 HH21 ARG A 39 2.128 0.675 23.939 1.00 0.00 H new ATOM 0 HH22 ARG A 39 3.295 0.994 25.227 1.00 0.00 H new ATOM 571 N PHE A 40 2.574 6.828 19.514 1.00 0.00 N ATOM 572 CA PHE A 40 4.000 7.103 19.367 1.00 0.00 C ATOM 573 C PHE A 40 4.232 8.469 18.731 1.00 0.00 C ATOM 574 O PHE A 40 3.826 8.713 17.595 1.00 0.00 O ATOM 575 CB PHE A 40 4.663 6.017 18.523 1.00 0.00 C ATOM 576 CG PHE A 40 4.886 4.730 19.264 1.00 0.00 C ATOM 577 CD1 PHE A 40 6.058 4.518 19.973 1.00 0.00 C ATOM 578 CD2 PHE A 40 3.924 3.733 19.252 1.00 0.00 C ATOM 579 CE1 PHE A 40 6.266 3.335 20.657 1.00 0.00 C ATOM 580 CE2 PHE A 40 4.127 2.547 19.933 1.00 0.00 C ATOM 581 CZ PHE A 40 5.299 2.349 20.637 1.00 0.00 C ATOM 0 H PHE A 40 2.086 6.640 18.638 1.00 0.00 H new ATOM 0 HA PHE A 40 4.447 7.107 20.361 1.00 0.00 H new ATOM 0 HB2 PHE A 40 4.043 5.820 17.648 1.00 0.00 H new ATOM 0 HB3 PHE A 40 5.621 6.387 18.158 1.00 0.00 H new ATOM 0 HD1 PHE A 40 6.817 5.286 19.991 1.00 0.00 H new ATOM 0 HD2 PHE A 40 3.005 3.884 18.705 1.00 0.00 H new ATOM 0 HE1 PHE A 40 7.183 3.182 21.206 1.00 0.00 H new ATOM 0 HE2 PHE A 40 3.370 1.776 19.915 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.459 1.424 21.171 1.00 0.00 H new ATOM 591 N THR A 41 4.889 9.356 19.470 1.00 0.00 N ATOM 592 CA THR A 41 5.178 10.699 18.979 1.00 0.00 C ATOM 593 C THR A 41 6.351 11.317 19.735 1.00 0.00 C ATOM 594 O THR A 41 6.192 12.311 20.444 1.00 0.00 O ATOM 595 CB THR A 41 3.941 11.590 19.106 1.00 0.00 C ATOM 596 OG1 THR A 41 3.105 11.142 20.158 1.00 0.00 O ATOM 597 CG2 THR A 41 3.104 11.639 17.845 1.00 0.00 C ATOM 0 H THR A 41 5.232 9.169 20.412 1.00 0.00 H new ATOM 0 HA THR A 41 5.452 10.622 17.927 1.00 0.00 H new ATOM 0 HB THR A 41 4.327 12.590 19.306 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.321 11.726 20.224 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.243 12.288 18.005 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.706 12.029 17.024 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.760 10.635 17.597 1.00 0.00 H new ATOM 605 N LYS A 42 7.528 10.721 19.578 1.00 0.00 N ATOM 606 CA LYS A 42 8.730 11.213 20.244 1.00 0.00 C ATOM 607 C LYS A 42 9.783 11.631 19.225 1.00 0.00 C ATOM 608 O LYS A 42 10.983 11.559 19.492 1.00 0.00 O ATOM 609 CB LYS A 42 9.300 10.138 21.170 1.00 0.00 C ATOM 610 CG LYS A 42 8.500 9.948 22.450 1.00 0.00 C ATOM 611 CD LYS A 42 8.087 8.498 22.644 1.00 0.00 C ATOM 612 CE LYS A 42 6.643 8.269 22.225 1.00 0.00 C ATOM 613 NZ LYS A 42 5.963 7.273 23.100 1.00 0.00 N ATOM 0 H LYS A 42 7.676 9.897 18.996 1.00 0.00 H new ATOM 0 HA LYS A 42 8.456 12.086 20.836 1.00 0.00 H new ATOM 0 HB2 LYS A 42 9.339 9.191 20.632 1.00 0.00 H new ATOM 0 HB3 LYS A 42 10.326 10.400 21.429 1.00 0.00 H new ATOM 0 HG2 LYS A 42 9.095 10.274 23.303 1.00 0.00 H new ATOM 0 HG3 LYS A 42 7.612 10.579 22.421 1.00 0.00 H new ATOM 0 HD2 LYS A 42 8.743 7.851 22.062 1.00 0.00 H new ATOM 0 HD3 LYS A 42 8.212 8.220 23.691 1.00 0.00 H new ATOM 0 HE2 LYS A 42 6.100 9.214 22.260 1.00 0.00 H new ATOM 0 HE3 LYS A 42 6.615 7.924 21.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 4.981 7.145 22.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 6.466 6.364 23.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 5.967 7.614 24.082 1.00 0.00 H new ATOM 627 N GLY A 43 9.330 12.071 18.055 1.00 0.00 N ATOM 628 CA GLY A 43 10.249 12.495 17.015 1.00 0.00 C ATOM 629 C GLY A 43 9.600 13.427 16.011 1.00 0.00 C ATOM 630 O GLY A 43 8.670 14.162 16.347 1.00 0.00 O ATOM 0 H GLY A 43 8.343 12.141 17.809 1.00 0.00 H new ATOM 0 HA2 GLY A 43 11.103 12.996 17.471 1.00 0.00 H new ATOM 0 HA3 GLY A 43 10.634 11.618 16.495 1.00 0.00 H new ATOM 634 N GLN A 44 10.092 13.403 14.776 1.00 0.00 N ATOM 635 CA GLN A 44 9.556 14.255 13.721 1.00 0.00 C ATOM 636 C GLN A 44 8.859 13.425 12.647 1.00 0.00 C ATOM 637 O GLN A 44 7.912 13.888 12.010 1.00 0.00 O ATOM 638 CB GLN A 44 10.674 15.089 13.095 1.00 0.00 C ATOM 639 CG GLN A 44 10.935 16.398 13.819 1.00 0.00 C ATOM 640 CD GLN A 44 12.412 16.740 13.890 1.00 0.00 C ATOM 641 OE1 GLN A 44 13.191 16.367 13.014 1.00 0.00 O ATOM 642 NE2 GLN A 44 12.803 17.454 14.940 1.00 0.00 N ATOM 0 H GLN A 44 10.862 12.802 14.482 1.00 0.00 H new ATOM 0 HA GLN A 44 8.820 14.923 14.168 1.00 0.00 H new ATOM 0 HB2 GLN A 44 11.592 14.501 13.083 1.00 0.00 H new ATOM 0 HB3 GLN A 44 10.419 15.302 12.057 1.00 0.00 H new ATOM 0 HG2 GLN A 44 10.403 17.203 13.311 1.00 0.00 H new ATOM 0 HG3 GLN A 44 10.531 16.337 14.829 1.00 0.00 H new ATOM 0 HE21 GLN A 44 12.122 17.742 15.643 1.00 0.00 H new ATOM 0 HE22 GLN A 44 13.784 17.714 15.043 1.00 0.00 H new ATOM 651 N GLN A 45 9.332 12.199 12.448 1.00 0.00 N ATOM 652 CA GLN A 45 8.751 11.308 11.449 1.00 0.00 C ATOM 653 C GLN A 45 8.123 10.086 12.110 1.00 0.00 C ATOM 654 O GLN A 45 8.633 8.971 11.993 1.00 0.00 O ATOM 655 CB GLN A 45 9.821 10.869 10.446 1.00 0.00 C ATOM 656 CG GLN A 45 9.954 11.798 9.250 1.00 0.00 C ATOM 657 CD GLN A 45 11.383 11.912 8.759 1.00 0.00 C ATOM 658 OE1 GLN A 45 12.308 12.115 9.545 1.00 0.00 O ATOM 659 NE2 GLN A 45 11.571 11.784 7.449 1.00 0.00 N ATOM 0 H GLN A 45 10.116 11.800 12.965 1.00 0.00 H new ATOM 0 HA GLN A 45 7.969 11.853 10.921 1.00 0.00 H new ATOM 0 HB2 GLN A 45 10.782 10.808 10.957 1.00 0.00 H new ATOM 0 HB3 GLN A 45 9.584 9.866 10.091 1.00 0.00 H new ATOM 0 HG2 GLN A 45 9.323 11.434 8.439 1.00 0.00 H new ATOM 0 HG3 GLN A 45 9.586 12.788 9.520 1.00 0.00 H new ATOM 0 HE21 GLN A 45 10.775 11.616 6.834 1.00 0.00 H new ATOM 0 HE22 GLN A 45 12.511 11.853 7.060 1.00 0.00 H new ATOM 668 N ARG A 46 7.011 10.302 12.805 1.00 0.00 N ATOM 669 CA ARG A 46 6.311 9.220 13.486 1.00 0.00 C ATOM 670 C ARG A 46 5.895 8.129 12.504 1.00 0.00 C ATOM 671 O ARG A 46 5.775 6.961 12.875 1.00 0.00 O ATOM 672 CB ARG A 46 5.080 9.762 14.214 1.00 0.00 C ATOM 673 CG ARG A 46 5.383 10.935 15.131 1.00 0.00 C ATOM 674 CD ARG A 46 4.847 12.243 14.570 1.00 0.00 C ATOM 675 NE ARG A 46 3.436 12.148 14.204 1.00 0.00 N ATOM 676 CZ ARG A 46 2.723 13.167 13.730 1.00 0.00 C ATOM 677 NH1 ARG A 46 3.286 14.357 13.563 1.00 0.00 N ATOM 678 NH2 ARG A 46 1.444 12.996 13.423 1.00 0.00 N ATOM 0 H ARG A 46 6.575 11.218 12.911 1.00 0.00 H new ATOM 0 HA ARG A 46 6.995 8.783 14.213 1.00 0.00 H new ATOM 0 HB2 ARG A 46 4.339 10.070 13.477 1.00 0.00 H new ATOM 0 HB3 ARG A 46 4.632 8.960 14.800 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.943 10.753 16.112 1.00 0.00 H new ATOM 0 HG3 ARG A 46 6.461 11.015 15.275 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.977 13.034 15.309 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.430 12.527 13.694 1.00 0.00 H new ATOM 0 HE ARG A 46 2.970 11.248 14.318 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.269 14.494 13.798 1.00 0.00 H new ATOM 0 HH12 ARG A 46 2.736 15.135 13.199 1.00 0.00 H new ATOM 0 HH21 ARG A 46 1.007 12.083 13.550 1.00 0.00 H new ATOM 0 HH22 ARG A 46 0.898 13.777 13.060 1.00 0.00 H new ATOM 692 N PHE A 47 5.670 8.515 11.251 1.00 0.00 N ATOM 693 CA PHE A 47 5.263 7.567 10.219 1.00 0.00 C ATOM 694 C PHE A 47 6.317 6.482 10.018 1.00 0.00 C ATOM 695 O PHE A 47 5.999 5.294 9.963 1.00 0.00 O ATOM 696 CB PHE A 47 5.009 8.299 8.900 1.00 0.00 C ATOM 697 CG PHE A 47 4.186 9.546 9.053 1.00 0.00 C ATOM 698 CD1 PHE A 47 2.863 9.473 9.458 1.00 0.00 C ATOM 699 CD2 PHE A 47 4.737 10.791 8.794 1.00 0.00 C ATOM 700 CE1 PHE A 47 2.104 10.619 9.600 1.00 0.00 C ATOM 701 CE2 PHE A 47 3.983 11.940 8.934 1.00 0.00 C ATOM 702 CZ PHE A 47 2.665 11.854 9.339 1.00 0.00 C ATOM 0 H PHE A 47 5.763 9.477 10.926 1.00 0.00 H new ATOM 0 HA PHE A 47 4.341 7.088 10.548 1.00 0.00 H new ATOM 0 HB2 PHE A 47 5.966 8.559 8.448 1.00 0.00 H new ATOM 0 HB3 PHE A 47 4.504 7.623 8.210 1.00 0.00 H new ATOM 0 HD1 PHE A 47 2.420 8.510 9.665 1.00 0.00 H new ATOM 0 HD2 PHE A 47 5.768 10.864 8.479 1.00 0.00 H new ATOM 0 HE1 PHE A 47 1.073 10.549 9.915 1.00 0.00 H new ATOM 0 HE2 PHE A 47 4.423 12.904 8.727 1.00 0.00 H new ATOM 0 HZ PHE A 47 2.074 12.751 9.451 1.00 0.00 H new ATOM 712 N GLN A 48 7.574 6.896 9.904 1.00 0.00 N ATOM 713 CA GLN A 48 8.668 5.953 9.709 1.00 0.00 C ATOM 714 C GLN A 48 8.909 5.135 10.972 1.00 0.00 C ATOM 715 O GLN A 48 9.015 3.909 10.921 1.00 0.00 O ATOM 716 CB GLN A 48 9.948 6.693 9.313 1.00 0.00 C ATOM 717 CG GLN A 48 9.779 7.601 8.106 1.00 0.00 C ATOM 718 CD GLN A 48 11.104 7.990 7.479 1.00 0.00 C ATOM 719 OE1 GLN A 48 11.454 7.521 6.397 1.00 0.00 O ATOM 720 NE2 GLN A 48 11.849 8.853 8.160 1.00 0.00 N ATOM 0 H GLN A 48 7.860 7.874 9.943 1.00 0.00 H new ATOM 0 HA GLN A 48 8.389 5.274 8.904 1.00 0.00 H new ATOM 0 HB2 GLN A 48 10.290 7.288 10.160 1.00 0.00 H new ATOM 0 HB3 GLN A 48 10.729 5.963 9.101 1.00 0.00 H new ATOM 0 HG2 GLN A 48 9.162 7.098 7.361 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.245 8.502 8.406 1.00 0.00 H new ATOM 0 HE21 GLN A 48 11.519 9.217 9.054 1.00 0.00 H new ATOM 0 HE22 GLN A 48 12.751 9.152 7.789 1.00 0.00 H new ATOM 729 N GLN A 49 8.995 5.821 12.108 1.00 0.00 N ATOM 730 CA GLN A 49 9.223 5.158 13.387 1.00 0.00 C ATOM 731 C GLN A 49 8.134 4.129 13.672 1.00 0.00 C ATOM 732 O GLN A 49 8.422 2.977 13.997 1.00 0.00 O ATOM 733 CB GLN A 49 9.277 6.188 14.518 1.00 0.00 C ATOM 734 CG GLN A 49 10.316 5.870 15.582 1.00 0.00 C ATOM 735 CD GLN A 49 9.928 6.393 16.951 1.00 0.00 C ATOM 736 OE1 GLN A 49 8.793 6.822 17.165 1.00 0.00 O ATOM 737 NE2 GLN A 49 10.870 6.358 17.887 1.00 0.00 N ATOM 0 H GLN A 49 8.910 6.836 12.168 1.00 0.00 H new ATOM 0 HA GLN A 49 10.180 4.639 13.331 1.00 0.00 H new ATOM 0 HB2 GLN A 49 9.491 7.169 14.095 1.00 0.00 H new ATOM 0 HB3 GLN A 49 8.296 6.251 14.988 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.456 4.790 15.636 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.273 6.302 15.290 1.00 0.00 H new ATOM 0 HE21 GLN A 49 11.797 5.994 17.665 1.00 0.00 H new ATOM 0 HE22 GLN A 49 10.667 6.695 18.828 1.00 0.00 H new ATOM 746 N ILE A 50 6.879 4.551 13.542 1.00 0.00 N ATOM 747 CA ILE A 50 5.753 3.660 13.786 1.00 0.00 C ATOM 748 C ILE A 50 5.802 2.459 12.847 1.00 0.00 C ATOM 749 O ILE A 50 5.491 1.336 13.243 1.00 0.00 O ATOM 750 CB ILE A 50 4.399 4.395 13.632 1.00 0.00 C ATOM 751 CG1 ILE A 50 3.279 3.595 14.304 1.00 0.00 C ATOM 752 CG2 ILE A 50 4.074 4.653 12.165 1.00 0.00 C ATOM 753 CD1 ILE A 50 2.940 2.300 13.595 1.00 0.00 C ATOM 0 H ILE A 50 6.619 5.499 13.271 1.00 0.00 H new ATOM 0 HA ILE A 50 5.834 3.311 14.816 1.00 0.00 H new ATOM 0 HB ILE A 50 4.481 5.362 14.128 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.571 3.371 15.330 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.384 4.215 14.356 1.00 0.00 H new ATOM 0 HG21 ILE A 50 3.118 5.170 12.090 1.00 0.00 H new ATOM 0 HG22 ILE A 50 4.856 5.270 11.722 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.016 3.704 11.633 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.139 1.791 14.131 1.00 0.00 H new ATOM 0 HD12 ILE A 50 2.616 2.517 12.577 1.00 0.00 H new ATOM 0 HD13 ILE A 50 3.821 1.659 13.566 1.00 0.00 H new ATOM 765 N TYR A 51 6.200 2.705 11.603 1.00 0.00 N ATOM 766 CA TYR A 51 6.299 1.641 10.611 1.00 0.00 C ATOM 767 C TYR A 51 7.289 0.576 11.062 1.00 0.00 C ATOM 768 O TYR A 51 7.082 -0.617 10.838 1.00 0.00 O ATOM 769 CB TYR A 51 6.725 2.203 9.255 1.00 0.00 C ATOM 770 CG TYR A 51 6.784 1.156 8.165 1.00 0.00 C ATOM 771 CD1 TYR A 51 5.681 0.366 7.874 1.00 0.00 C ATOM 772 CD2 TYR A 51 7.948 0.956 7.432 1.00 0.00 C ATOM 773 CE1 TYR A 51 5.732 -0.596 6.881 1.00 0.00 C ATOM 774 CE2 TYR A 51 8.006 -0.002 6.438 1.00 0.00 C ATOM 775 CZ TYR A 51 6.897 -0.774 6.167 1.00 0.00 C ATOM 776 OH TYR A 51 6.952 -1.729 5.177 1.00 0.00 O ATOM 0 H TYR A 51 6.459 3.630 11.259 1.00 0.00 H new ATOM 0 HA TYR A 51 5.314 1.186 10.509 1.00 0.00 H new ATOM 0 HB2 TYR A 51 6.028 2.987 8.959 1.00 0.00 H new ATOM 0 HB3 TYR A 51 7.705 2.669 9.355 1.00 0.00 H new ATOM 0 HD1 TYR A 51 4.767 0.504 8.432 1.00 0.00 H new ATOM 0 HD2 TYR A 51 8.820 1.558 7.642 1.00 0.00 H new ATOM 0 HE1 TYR A 51 4.865 -1.203 6.667 1.00 0.00 H new ATOM 0 HE2 TYR A 51 8.917 -0.145 5.876 1.00 0.00 H new ATOM 0 HH TYR A 51 6.062 -1.842 4.782 1.00 0.00 H new ATOM 786 N TYR A 52 8.369 1.017 11.702 1.00 0.00 N ATOM 787 CA TYR A 52 9.395 0.103 12.187 1.00 0.00 C ATOM 788 C TYR A 52 8.841 -0.797 13.284 1.00 0.00 C ATOM 789 O TYR A 52 8.983 -2.019 13.232 1.00 0.00 O ATOM 790 CB TYR A 52 10.599 0.885 12.711 1.00 0.00 C ATOM 791 CG TYR A 52 11.596 1.256 11.635 1.00 0.00 C ATOM 792 CD1 TYR A 52 12.142 0.286 10.804 1.00 0.00 C ATOM 793 CD2 TYR A 52 11.989 2.575 11.451 1.00 0.00 C ATOM 794 CE1 TYR A 52 13.052 0.621 9.819 1.00 0.00 C ATOM 795 CE2 TYR A 52 12.899 2.918 10.467 1.00 0.00 C ATOM 796 CZ TYR A 52 13.428 1.937 9.656 1.00 0.00 C ATOM 797 OH TYR A 52 14.334 2.274 8.677 1.00 0.00 O ATOM 0 H TYR A 52 8.555 2.001 11.896 1.00 0.00 H new ATOM 0 HA TYR A 52 9.715 -0.523 11.354 1.00 0.00 H new ATOM 0 HB2 TYR A 52 10.247 1.795 13.197 1.00 0.00 H new ATOM 0 HB3 TYR A 52 11.104 0.291 13.473 1.00 0.00 H new ATOM 0 HD1 TYR A 52 11.851 -0.746 10.930 1.00 0.00 H new ATOM 0 HD2 TYR A 52 11.578 3.346 12.086 1.00 0.00 H new ATOM 0 HE1 TYR A 52 13.466 -0.145 9.180 1.00 0.00 H new ATOM 0 HE2 TYR A 52 13.193 3.949 10.335 1.00 0.00 H new ATOM 0 HH TYR A 52 14.490 3.241 8.695 1.00 0.00 H new ATOM 807 N ALA A 53 8.210 -0.183 14.275 1.00 0.00 N ATOM 808 CA ALA A 53 7.629 -0.928 15.386 1.00 0.00 C ATOM 809 C ALA A 53 6.518 -1.851 14.900 1.00 0.00 C ATOM 810 O ALA A 53 6.453 -3.019 15.282 1.00 0.00 O ATOM 811 CB ALA A 53 7.099 0.028 16.445 1.00 0.00 C ATOM 0 H ALA A 53 8.087 0.828 14.334 1.00 0.00 H new ATOM 0 HA ALA A 53 8.412 -1.543 15.830 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.668 -0.543 17.268 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.916 0.645 16.820 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.333 0.668 16.007 1.00 0.00 H new ATOM 817 N TYR A 54 5.652 -1.315 14.051 1.00 0.00 N ATOM 818 CA TYR A 54 4.541 -2.084 13.499 1.00 0.00 C ATOM 819 C TYR A 54 5.016 -3.007 12.373 1.00 0.00 C ATOM 820 O TYR A 54 4.234 -3.795 11.839 1.00 0.00 O ATOM 821 CB TYR A 54 3.438 -1.127 13.011 1.00 0.00 C ATOM 822 CG TYR A 54 2.906 -1.409 11.620 1.00 0.00 C ATOM 823 CD1 TYR A 54 3.680 -1.160 10.493 1.00 0.00 C ATOM 824 CD2 TYR A 54 1.627 -1.919 11.436 1.00 0.00 C ATOM 825 CE1 TYR A 54 3.195 -1.412 9.223 1.00 0.00 C ATOM 826 CE2 TYR A 54 1.135 -2.172 10.171 1.00 0.00 C ATOM 827 CZ TYR A 54 1.922 -1.918 9.068 1.00 0.00 C ATOM 828 OH TYR A 54 1.434 -2.169 7.806 1.00 0.00 O ATOM 0 H TYR A 54 5.696 -0.349 13.728 1.00 0.00 H new ATOM 0 HA TYR A 54 4.128 -2.719 14.283 1.00 0.00 H new ATOM 0 HB2 TYR A 54 2.607 -1.167 13.715 1.00 0.00 H new ATOM 0 HB3 TYR A 54 3.827 -0.109 13.034 1.00 0.00 H new ATOM 0 HD1 TYR A 54 4.677 -0.763 10.611 1.00 0.00 H new ATOM 0 HD2 TYR A 54 1.007 -2.121 12.297 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.810 -1.214 8.358 1.00 0.00 H new ATOM 0 HE2 TYR A 54 0.138 -2.567 10.046 1.00 0.00 H new ATOM 0 HH TYR A 54 2.173 -2.166 7.163 1.00 0.00 H new ATOM 838 N ARG A 55 6.297 -2.908 12.017 1.00 0.00 N ATOM 839 CA ARG A 55 6.864 -3.737 10.956 1.00 0.00 C ATOM 840 C ARG A 55 6.628 -5.218 11.233 1.00 0.00 C ATOM 841 O ARG A 55 7.431 -5.872 11.898 1.00 0.00 O ATOM 842 CB ARG A 55 8.363 -3.465 10.816 1.00 0.00 C ATOM 843 CG ARG A 55 9.003 -4.181 9.637 1.00 0.00 C ATOM 844 CD ARG A 55 10.505 -4.330 9.824 1.00 0.00 C ATOM 845 NE ARG A 55 10.992 -5.622 9.344 1.00 0.00 N ATOM 846 CZ ARG A 55 12.280 -5.934 9.233 1.00 0.00 C ATOM 847 NH1 ARG A 55 13.216 -5.052 9.566 1.00 0.00 N ATOM 848 NH2 ARG A 55 12.637 -7.131 8.787 1.00 0.00 N ATOM 0 H ARG A 55 6.960 -2.263 12.447 1.00 0.00 H new ATOM 0 HA ARG A 55 6.364 -3.479 10.022 1.00 0.00 H new ATOM 0 HB2 ARG A 55 8.521 -2.392 10.708 1.00 0.00 H new ATOM 0 HB3 ARG A 55 8.867 -3.771 11.733 1.00 0.00 H new ATOM 0 HG2 ARG A 55 8.551 -5.166 9.519 1.00 0.00 H new ATOM 0 HG3 ARG A 55 8.803 -3.626 8.721 1.00 0.00 H new ATOM 0 HD2 ARG A 55 11.018 -3.529 9.291 1.00 0.00 H new ATOM 0 HD3 ARG A 55 10.751 -4.219 10.880 1.00 0.00 H new ATOM 0 HE ARG A 55 10.303 -6.326 9.078 1.00 0.00 H new ATOM 0 HH11 ARG A 55 12.948 -4.129 9.909 1.00 0.00 H new ATOM 0 HH12 ARG A 55 14.202 -5.297 9.479 1.00 0.00 H new ATOM 0 HH21 ARG A 55 11.924 -7.813 8.529 1.00 0.00 H new ATOM 0 HH22 ARG A 55 13.625 -7.370 8.702 1.00 0.00 H new ATOM 862 N SER A 56 5.519 -5.739 10.718 1.00 0.00 N ATOM 863 CA SER A 56 5.169 -7.144 10.905 1.00 0.00 C ATOM 864 C SER A 56 3.818 -7.450 10.266 1.00 0.00 C ATOM 865 O SER A 56 3.615 -8.525 9.701 1.00 0.00 O ATOM 866 CB SER A 56 5.131 -7.493 12.395 1.00 0.00 C ATOM 867 OG SER A 56 4.384 -6.533 13.124 1.00 0.00 O ATOM 0 H SER A 56 4.845 -5.208 10.166 1.00 0.00 H new ATOM 0 HA SER A 56 5.933 -7.752 10.420 1.00 0.00 H new ATOM 0 HB2 SER A 56 4.690 -8.481 12.529 1.00 0.00 H new ATOM 0 HB3 SER A 56 6.147 -7.542 12.787 1.00 0.00 H new ATOM 0 HG SER A 56 4.373 -6.779 14.073 1.00 0.00 H new ATOM 873 N VAL A 57 2.898 -6.496 10.359 1.00 0.00 N ATOM 874 CA VAL A 57 1.567 -6.656 9.791 1.00 0.00 C ATOM 875 C VAL A 57 1.624 -6.719 8.270 1.00 0.00 C ATOM 876 O VAL A 57 1.344 -7.757 7.670 1.00 0.00 O ATOM 877 CB VAL A 57 0.638 -5.498 10.203 1.00 0.00 C ATOM 878 CG1 VAL A 57 -0.764 -5.703 9.648 1.00 0.00 C ATOM 879 CG2 VAL A 57 0.606 -5.357 11.716 1.00 0.00 C ATOM 0 H VAL A 57 3.052 -5.601 10.824 1.00 0.00 H new ATOM 0 HA VAL A 57 1.169 -7.593 10.180 1.00 0.00 H new ATOM 0 HB VAL A 57 1.033 -4.574 9.780 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.401 -4.873 9.953 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.722 -5.748 8.560 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -1.175 -6.636 10.034 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -0.055 -4.535 11.991 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.238 -6.282 12.160 1.00 0.00 H new ATOM 0 HG23 VAL A 57 1.612 -5.153 12.084 1.00 0.00 H new ATOM 889 N TRP A 58 1.980 -5.600 7.654 1.00 0.00 N ATOM 890 CA TRP A 58 2.065 -5.520 6.203 1.00 0.00 C ATOM 891 C TRP A 58 3.507 -5.312 5.744 1.00 0.00 C ATOM 892 O TRP A 58 4.147 -4.327 6.109 1.00 0.00 O ATOM 893 CB TRP A 58 1.182 -4.381 5.689 1.00 0.00 C ATOM 894 CG TRP A 58 0.351 -4.756 4.499 1.00 0.00 C ATOM 895 CD1 TRP A 58 0.140 -4.001 3.383 1.00 0.00 C ATOM 896 CD2 TRP A 58 -0.381 -5.972 4.307 1.00 0.00 C ATOM 897 NE1 TRP A 58 -0.677 -4.672 2.507 1.00 0.00 N ATOM 898 CE2 TRP A 58 -1.011 -5.885 3.051 1.00 0.00 C ATOM 899 CE3 TRP A 58 -0.567 -7.127 5.073 1.00 0.00 C ATOM 900 CZ2 TRP A 58 -1.809 -6.907 2.544 1.00 0.00 C ATOM 901 CZ3 TRP A 58 -1.361 -8.140 4.570 1.00 0.00 C ATOM 902 CH2 TRP A 58 -1.972 -8.025 3.316 1.00 0.00 C ATOM 0 H TRP A 58 2.215 -4.734 8.138 1.00 0.00 H new ATOM 0 HA TRP A 58 1.712 -6.465 5.790 1.00 0.00 H new ATOM 0 HB2 TRP A 58 0.523 -4.052 6.493 1.00 0.00 H new ATOM 0 HB3 TRP A 58 1.814 -3.532 5.427 1.00 0.00 H new ATOM 0 HD1 TRP A 58 0.555 -3.019 3.213 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.985 -4.324 1.599 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.098 -7.226 6.041 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 -2.282 -6.821 1.577 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 -1.513 -9.036 5.154 1.00 0.00 H new ATOM 0 HH2 TRP A 58 -2.585 -8.836 2.950 1.00 0.00 H new ATOM 913 N HIS A 59 4.007 -6.245 4.940 1.00 0.00 N ATOM 914 CA HIS A 59 5.372 -6.162 4.426 1.00 0.00 C ATOM 915 C HIS A 59 6.387 -6.100 5.565 1.00 0.00 C ATOM 916 O HIS A 59 7.020 -5.068 5.791 1.00 0.00 O ATOM 917 CB HIS A 59 5.524 -4.939 3.521 1.00 0.00 C ATOM 918 CG HIS A 59 4.723 -5.023 2.259 1.00 0.00 C ATOM 919 ND1 HIS A 59 3.748 -5.977 2.049 1.00 0.00 N ATOM 920 CD2 HIS A 59 4.754 -4.268 1.136 1.00 0.00 C ATOM 921 CE1 HIS A 59 3.216 -5.804 0.853 1.00 0.00 C ATOM 922 NE2 HIS A 59 3.809 -4.774 0.279 1.00 0.00 N ATOM 0 H HIS A 59 3.489 -7.067 4.630 1.00 0.00 H new ATOM 0 HA HIS A 59 5.568 -7.063 3.844 1.00 0.00 H new ATOM 0 HB2 HIS A 59 5.223 -4.049 4.074 1.00 0.00 H new ATOM 0 HB3 HIS A 59 6.576 -4.815 3.266 1.00 0.00 H new ATOM 0 HD2 HIS A 59 5.402 -3.424 0.949 1.00 0.00 H new ATOM 0 HE1 HIS A 59 2.430 -6.403 0.418 1.00 0.00 H new ATOM 0 HE2 HIS A 59 3.599 -4.412 -0.651 1.00 0.00 H new ATOM 979 N THR A 63 10.705 -1.106 4.158 1.00 0.00 N ATOM 980 CA THR A 63 9.850 -0.568 3.106 1.00 0.00 C ATOM 981 C THR A 63 9.158 0.711 3.564 1.00 0.00 C ATOM 982 O THR A 63 7.991 0.943 3.249 1.00 0.00 O ATOM 983 CB THR A 63 8.804 -1.606 2.688 1.00 0.00 C ATOM 984 OG1 THR A 63 9.196 -2.908 3.088 1.00 0.00 O ATOM 985 CG2 THR A 63 8.557 -1.639 1.196 1.00 0.00 C ATOM 0 HA THR A 63 10.480 -0.330 2.249 1.00 0.00 H new ATOM 0 HB THR A 63 7.884 -1.302 3.187 1.00 0.00 H new ATOM 0 HG1 THR A 63 9.782 -2.847 3.871 1.00 0.00 H new ATOM 0 HG21 THR A 63 7.806 -2.395 0.968 1.00 0.00 H new ATOM 0 HG22 THR A 63 8.202 -0.663 0.864 1.00 0.00 H new ATOM 0 HG23 THR A 63 9.485 -1.882 0.679 1.00 0.00 H new ATOM 993 N VAL A 64 9.884 1.544 4.306 1.00 0.00 N ATOM 994 CA VAL A 64 9.331 2.801 4.794 1.00 0.00 C ATOM 995 C VAL A 64 8.768 3.622 3.638 1.00 0.00 C ATOM 996 O VAL A 64 7.777 4.342 3.793 1.00 0.00 O ATOM 997 CB VAL A 64 10.386 3.632 5.550 1.00 0.00 C ATOM 998 CG1 VAL A 64 11.503 4.071 4.613 1.00 0.00 C ATOM 999 CG2 VAL A 64 9.736 4.832 6.221 1.00 0.00 C ATOM 0 H VAL A 64 10.851 1.371 4.580 1.00 0.00 H new ATOM 0 HA VAL A 64 8.529 2.553 5.489 1.00 0.00 H new ATOM 0 HB VAL A 64 10.827 3.005 6.325 1.00 0.00 H new ATOM 0 HG11 VAL A 64 12.236 4.656 5.169 1.00 0.00 H new ATOM 0 HG12 VAL A 64 11.988 3.192 4.188 1.00 0.00 H new ATOM 0 HG13 VAL A 64 11.086 4.680 3.810 1.00 0.00 H new ATOM 0 HG21 VAL A 64 10.495 5.408 6.750 1.00 0.00 H new ATOM 0 HG22 VAL A 64 9.265 5.461 5.465 1.00 0.00 H new ATOM 0 HG23 VAL A 64 8.982 4.489 6.929 1.00 0.00 H new ATOM 1009 N SER A 65 9.400 3.497 2.474 1.00 0.00 N ATOM 1010 CA SER A 65 8.956 4.211 1.285 1.00 0.00 C ATOM 1011 C SER A 65 7.517 3.836 0.959 1.00 0.00 C ATOM 1012 O SER A 65 6.708 4.686 0.586 1.00 0.00 O ATOM 1013 CB SER A 65 9.865 3.893 0.098 1.00 0.00 C ATOM 1014 OG SER A 65 11.232 3.969 0.467 1.00 0.00 O ATOM 0 H SER A 65 10.220 2.908 2.331 1.00 0.00 H new ATOM 0 HA SER A 65 9.008 5.282 1.482 1.00 0.00 H new ATOM 0 HB2 SER A 65 9.642 2.895 -0.278 1.00 0.00 H new ATOM 0 HB3 SER A 65 9.665 4.592 -0.715 1.00 0.00 H new ATOM 0 HG SER A 65 11.792 3.760 -0.309 1.00 0.00 H new ATOM 1020 N GLN A 66 7.204 2.555 1.120 1.00 0.00 N ATOM 1021 CA GLN A 66 5.856 2.064 0.861 1.00 0.00 C ATOM 1022 C GLN A 66 4.870 2.719 1.821 1.00 0.00 C ATOM 1023 O GLN A 66 3.716 2.968 1.472 1.00 0.00 O ATOM 1024 CB GLN A 66 5.800 0.542 1.005 1.00 0.00 C ATOM 1025 CG GLN A 66 6.212 -0.203 -0.254 1.00 0.00 C ATOM 1026 CD GLN A 66 5.262 0.040 -1.410 1.00 0.00 C ATOM 1027 OE1 GLN A 66 4.212 -0.595 -1.511 1.00 0.00 O ATOM 1028 NE2 GLN A 66 5.627 0.965 -2.292 1.00 0.00 N ATOM 0 H GLN A 66 7.863 1.840 1.428 1.00 0.00 H new ATOM 0 HA GLN A 66 5.582 2.323 -0.162 1.00 0.00 H new ATOM 0 HB2 GLN A 66 6.450 0.239 1.826 1.00 0.00 H new ATOM 0 HB3 GLN A 66 4.786 0.248 1.276 1.00 0.00 H new ATOM 0 HG2 GLN A 66 7.217 0.106 -0.543 1.00 0.00 H new ATOM 0 HG3 GLN A 66 6.256 -1.271 -0.042 1.00 0.00 H new ATOM 0 HE21 GLN A 66 6.506 1.468 -2.170 1.00 0.00 H new ATOM 0 HE22 GLN A 66 5.028 1.172 -3.091 1.00 0.00 H new ATOM 1037 N LEU A 67 5.342 3.006 3.031 1.00 0.00 N ATOM 1038 CA LEU A 67 4.511 3.644 4.045 1.00 0.00 C ATOM 1039 C LEU A 67 4.080 5.021 3.571 1.00 0.00 C ATOM 1040 O LEU A 67 2.896 5.355 3.586 1.00 0.00 O ATOM 1041 CB LEU A 67 5.286 3.757 5.365 1.00 0.00 C ATOM 1042 CG LEU A 67 4.452 4.036 6.624 1.00 0.00 C ATOM 1043 CD1 LEU A 67 3.379 5.081 6.355 1.00 0.00 C ATOM 1044 CD2 LEU A 67 3.829 2.752 7.149 1.00 0.00 C ATOM 0 H LEU A 67 6.296 2.806 3.332 1.00 0.00 H new ATOM 0 HA LEU A 67 3.623 3.035 4.211 1.00 0.00 H new ATOM 0 HB2 LEU A 67 5.837 2.829 5.519 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.024 4.552 5.261 1.00 0.00 H new ATOM 0 HG LEU A 67 5.122 4.433 7.387 1.00 0.00 H new ATOM 0 HD11 LEU A 67 2.806 5.256 7.265 1.00 0.00 H new ATOM 0 HD12 LEU A 67 3.849 6.012 6.037 1.00 0.00 H new ATOM 0 HD13 LEU A 67 2.713 4.724 5.570 1.00 0.00 H new ATOM 0 HD21 LEU A 67 3.242 2.971 8.041 1.00 0.00 H new ATOM 0 HD22 LEU A 67 3.181 2.323 6.385 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.617 2.041 7.398 1.00 0.00 H new ATOM 1056 N TYR A 68 5.049 5.804 3.131 1.00 0.00 N ATOM 1057 CA TYR A 68 4.770 7.139 2.628 1.00 0.00 C ATOM 1058 C TYR A 68 3.875 7.057 1.399 1.00 0.00 C ATOM 1059 O TYR A 68 3.112 7.978 1.106 1.00 0.00 O ATOM 1060 CB TYR A 68 6.072 7.865 2.293 1.00 0.00 C ATOM 1061 CG TYR A 68 6.788 8.429 3.503 1.00 0.00 C ATOM 1062 CD1 TYR A 68 6.554 7.922 4.778 1.00 0.00 C ATOM 1063 CD2 TYR A 68 7.698 9.469 3.369 1.00 0.00 C ATOM 1064 CE1 TYR A 68 7.207 8.437 5.882 1.00 0.00 C ATOM 1065 CE2 TYR A 68 8.356 9.989 4.470 1.00 0.00 C ATOM 1066 CZ TYR A 68 8.106 9.470 5.721 1.00 0.00 C ATOM 1067 OH TYR A 68 8.759 9.985 6.818 1.00 0.00 O ATOM 0 H TYR A 68 6.034 5.540 3.111 1.00 0.00 H new ATOM 0 HA TYR A 68 4.251 7.704 3.402 1.00 0.00 H new ATOM 0 HB2 TYR A 68 6.739 7.175 1.777 1.00 0.00 H new ATOM 0 HB3 TYR A 68 5.856 8.678 1.599 1.00 0.00 H new ATOM 0 HD1 TYR A 68 5.850 7.113 4.907 1.00 0.00 H new ATOM 0 HD2 TYR A 68 7.896 9.879 2.390 1.00 0.00 H new ATOM 0 HE1 TYR A 68 7.014 8.033 6.865 1.00 0.00 H new ATOM 0 HE2 TYR A 68 9.062 10.797 4.349 1.00 0.00 H new ATOM 0 HH TYR A 68 8.140 10.027 7.577 1.00 0.00 H new ATOM 1077 N ASP A 69 3.978 5.940 0.680 1.00 0.00 N ATOM 1078 CA ASP A 69 3.187 5.728 -0.523 1.00 0.00 C ATOM 1079 C ASP A 69 1.712 5.550 -0.196 1.00 0.00 C ATOM 1080 O ASP A 69 0.856 6.218 -0.780 1.00 0.00 O ATOM 1081 CB ASP A 69 3.699 4.501 -1.275 1.00 0.00 C ATOM 1082 CG ASP A 69 3.195 4.442 -2.703 1.00 0.00 C ATOM 1083 OD1 ASP A 69 3.331 5.455 -3.423 1.00 0.00 O ATOM 1084 OD2 ASP A 69 2.666 3.385 -3.105 1.00 0.00 O ATOM 0 H ASP A 69 4.604 5.169 0.913 1.00 0.00 H new ATOM 0 HA ASP A 69 3.291 6.613 -1.151 1.00 0.00 H new ATOM 0 HB2 ASP A 69 4.789 4.510 -1.278 1.00 0.00 H new ATOM 0 HB3 ASP A 69 3.389 3.600 -0.746 1.00 0.00 H new ATOM 1089 N HIS A 70 1.415 4.666 0.745 1.00 0.00 N ATOM 1090 CA HIS A 70 0.031 4.441 1.134 1.00 0.00 C ATOM 1091 C HIS A 70 -0.411 5.500 2.134 1.00 0.00 C ATOM 1092 O HIS A 70 -1.605 5.712 2.345 1.00 0.00 O ATOM 1093 CB HIS A 70 -0.175 3.028 1.686 1.00 0.00 C ATOM 1094 CG HIS A 70 0.587 2.729 2.933 1.00 0.00 C ATOM 1095 ND1 HIS A 70 1.379 1.610 3.067 1.00 0.00 N ATOM 1096 CD2 HIS A 70 0.660 3.388 4.111 1.00 0.00 C ATOM 1097 CE1 HIS A 70 1.906 1.590 4.273 1.00 0.00 C ATOM 1098 NE2 HIS A 70 1.486 2.658 4.927 1.00 0.00 N ATOM 0 H HIS A 70 2.101 4.101 1.246 1.00 0.00 H new ATOM 0 HA HIS A 70 -0.593 4.527 0.244 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -1.237 2.880 1.881 1.00 0.00 H new ATOM 0 HB3 HIS A 70 0.112 2.308 0.920 1.00 0.00 H new ATOM 0 HD1 HIS A 70 1.533 0.907 2.344 1.00 0.00 H new ATOM 0 HD2 HIS A 70 0.163 4.313 4.362 1.00 0.00 H new ATOM 0 HE1 HIS A 70 2.568 0.830 4.661 1.00 0.00 H new ATOM 1107 N TRP A 71 0.563 6.195 2.716 1.00 0.00 N ATOM 1108 CA TRP A 71 0.278 7.263 3.655 1.00 0.00 C ATOM 1109 C TRP A 71 -0.036 8.539 2.883 1.00 0.00 C ATOM 1110 O TRP A 71 -0.865 9.347 3.304 1.00 0.00 O ATOM 1111 CB TRP A 71 1.465 7.488 4.596 1.00 0.00 C ATOM 1112 CG TRP A 71 1.284 8.653 5.520 1.00 0.00 C ATOM 1113 CD1 TRP A 71 2.162 9.677 5.728 1.00 0.00 C ATOM 1114 CD2 TRP A 71 0.156 8.912 6.365 1.00 0.00 C ATOM 1115 NE1 TRP A 71 1.648 10.559 6.649 1.00 0.00 N ATOM 1116 CE2 TRP A 71 0.417 10.111 7.054 1.00 0.00 C ATOM 1117 CE3 TRP A 71 -1.051 8.247 6.603 1.00 0.00 C ATOM 1118 CZ2 TRP A 71 -0.484 10.658 7.965 1.00 0.00 C ATOM 1119 CZ3 TRP A 71 -1.944 8.791 7.506 1.00 0.00 C ATOM 1120 CH2 TRP A 71 -1.657 9.987 8.178 1.00 0.00 C ATOM 0 H TRP A 71 1.556 6.033 2.550 1.00 0.00 H new ATOM 0 HA TRP A 71 -0.583 6.984 4.262 1.00 0.00 H new ATOM 0 HB2 TRP A 71 1.625 6.587 5.188 1.00 0.00 H new ATOM 0 HB3 TRP A 71 2.365 7.643 4.001 1.00 0.00 H new ATOM 0 HD1 TRP A 71 3.120 9.779 5.241 1.00 0.00 H new ATOM 0 HE1 TRP A 71 2.108 11.408 6.977 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -1.281 7.325 6.090 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -0.264 11.579 8.485 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -2.879 8.286 7.697 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -2.376 10.387 8.878 1.00 0.00 H new ATOM 1131 N ARG A 72 0.623 8.702 1.735 1.00 0.00 N ATOM 1132 CA ARG A 72 0.399 9.867 0.891 1.00 0.00 C ATOM 1133 C ARG A 72 -0.928 9.730 0.159 1.00 0.00 C ATOM 1134 O ARG A 72 -1.676 10.696 0.009 1.00 0.00 O ATOM 1135 CB ARG A 72 1.542 10.031 -0.112 1.00 0.00 C ATOM 1136 CG ARG A 72 1.463 11.318 -0.919 1.00 0.00 C ATOM 1137 CD ARG A 72 0.974 11.062 -2.337 1.00 0.00 C ATOM 1138 NE ARG A 72 2.068 11.074 -3.303 1.00 0.00 N ATOM 1139 CZ ARG A 72 2.799 12.151 -3.583 1.00 0.00 C ATOM 1140 NH1 ARG A 72 2.551 13.306 -2.975 1.00 0.00 N ATOM 1141 NH2 ARG A 72 3.778 12.075 -4.473 1.00 0.00 N ATOM 0 H ARG A 72 1.312 8.043 1.373 1.00 0.00 H new ATOM 0 HA ARG A 72 0.366 10.755 1.523 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.491 10.005 0.424 1.00 0.00 H new ATOM 0 HB3 ARG A 72 1.539 9.182 -0.796 1.00 0.00 H new ATOM 0 HG2 ARG A 72 0.791 12.018 -0.423 1.00 0.00 H new ATOM 0 HG3 ARG A 72 2.446 11.788 -0.952 1.00 0.00 H new ATOM 0 HD2 ARG A 72 0.466 10.099 -2.377 1.00 0.00 H new ATOM 0 HD3 ARG A 72 0.241 11.821 -2.610 1.00 0.00 H new ATOM 0 HE ARG A 72 2.285 10.206 -3.793 1.00 0.00 H new ATOM 0 HH11 ARG A 72 1.798 13.370 -2.290 1.00 0.00 H new ATOM 0 HH12 ARG A 72 3.114 14.128 -3.193 1.00 0.00 H new ATOM 0 HH21 ARG A 72 3.972 11.191 -4.944 1.00 0.00 H new ATOM 0 HH22 ARG A 72 4.338 12.900 -4.687 1.00 0.00 H new ATOM 1155 N GLY A 73 -1.217 8.512 -0.286 1.00 0.00 N ATOM 1156 CA GLY A 73 -2.458 8.253 -0.988 1.00 0.00 C ATOM 1157 C GLY A 73 -3.658 8.323 -0.064 1.00 0.00 C ATOM 1158 O GLY A 73 -4.716 8.823 -0.446 1.00 0.00 O ATOM 0 H GLY A 73 -0.612 7.699 -0.172 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -2.577 8.978 -1.793 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -2.414 7.267 -1.451 1.00 0.00 H new ATOM 1162 N THR A 74 -3.489 7.826 1.159 1.00 0.00 N ATOM 1163 CA THR A 74 -4.566 7.841 2.143 1.00 0.00 C ATOM 1164 C THR A 74 -4.832 9.262 2.625 1.00 0.00 C ATOM 1165 O THR A 74 -5.972 9.630 2.908 1.00 0.00 O ATOM 1166 CB THR A 74 -4.217 6.939 3.329 1.00 0.00 C ATOM 1167 OG1 THR A 74 -4.016 5.604 2.901 1.00 0.00 O ATOM 1168 CG2 THR A 74 -5.283 6.919 4.404 1.00 0.00 C ATOM 0 H THR A 74 -2.619 7.409 1.491 1.00 0.00 H new ATOM 0 HA THR A 74 -5.470 7.461 1.667 1.00 0.00 H new ATOM 0 HB THR A 74 -3.306 7.362 3.752 1.00 0.00 H new ATOM 0 HG1 THR A 74 -3.059 5.392 2.928 1.00 0.00 H new ATOM 0 HG21 THR A 74 -4.970 6.260 5.214 1.00 0.00 H new ATOM 0 HG22 THR A 74 -5.428 7.927 4.792 1.00 0.00 H new ATOM 0 HG23 THR A 74 -6.219 6.555 3.981 1.00 0.00 H new ATOM 1176 N LEU A 75 -3.770 10.061 2.714 1.00 0.00 N ATOM 1177 CA LEU A 75 -3.889 11.446 3.159 1.00 0.00 C ATOM 1178 C LEU A 75 -4.912 12.203 2.314 1.00 0.00 C ATOM 1179 O LEU A 75 -5.706 12.985 2.836 1.00 0.00 O ATOM 1180 CB LEU A 75 -2.531 12.147 3.081 1.00 0.00 C ATOM 1181 CG LEU A 75 -2.475 13.527 3.737 1.00 0.00 C ATOM 1182 CD1 LEU A 75 -1.111 13.766 4.365 1.00 0.00 C ATOM 1183 CD2 LEU A 75 -2.792 14.613 2.718 1.00 0.00 C ATOM 0 H LEU A 75 -2.819 9.772 2.484 1.00 0.00 H new ATOM 0 HA LEU A 75 -4.230 11.441 4.194 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -1.782 11.508 3.550 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -2.252 12.249 2.032 1.00 0.00 H new ATOM 0 HG LEU A 75 -3.226 13.564 4.526 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -1.091 14.753 4.827 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -0.922 13.007 5.124 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -0.341 13.710 3.595 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -2.748 15.589 3.201 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -2.064 14.576 1.908 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -3.792 14.453 2.314 1.00 0.00 H new