USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=12 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 54 TYR OH : rot -144:sc= 1.29 USER MOD Set 1.2: A 66 GLN : amide:sc= -0.0411 X(o=-6.3,f=-6.3) USER MOD Set 1.3: A 70 HIS : no HE2:sc= -7.54! C(o=-6.3!,f=-7.6!) USER MOD Set 2.1: A 51 TYR OH : rot 156:sc= -0.439 USER MOD Set 2.2: A 63 THR OG1 : rot 15:sc= 0.582 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 55:sc= 0.0199 USER MOD Single : A 42 LYS NZ :NH3+ -161:sc=-0.00636 (180deg=-0.426) USER MOD Single : A 44 GLN : amide:sc= -0.685 K(o=-0.68,f=-3.4!) USER MOD Single : A 45 GLN : amide:sc= -0.244 X(o=-0.24,f=-0.051) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=-0.088) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= -0.308 USER MOD Single : A 59 HIS : no HD1:sc= -0.797 K(o=-0.8,f=-2.3) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 104:sc= 0.81 USER MOD ----------------------------------------------------------------- ATOM 378 N ALA A 27 -6.153 -2.277 4.129 1.00 0.00 N ATOM 379 CA ALA A 27 -6.277 -1.020 4.846 1.00 0.00 C ATOM 380 C ALA A 27 -5.974 -1.222 6.329 1.00 0.00 C ATOM 381 O ALA A 27 -5.596 -0.282 7.025 1.00 0.00 O ATOM 382 CB ALA A 27 -7.672 -0.440 4.670 1.00 0.00 C ATOM 0 HA ALA A 27 -5.554 -0.316 4.433 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.746 0.502 5.214 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -7.862 -0.263 3.611 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -8.410 -1.142 5.058 1.00 0.00 H new ATOM 388 N SER A 28 -6.143 -2.459 6.811 1.00 0.00 N ATOM 389 CA SER A 28 -5.882 -2.768 8.214 1.00 0.00 C ATOM 390 C SER A 28 -4.502 -2.273 8.632 1.00 0.00 C ATOM 391 O SER A 28 -4.350 -1.632 9.672 1.00 0.00 O ATOM 392 CB SER A 28 -5.995 -4.274 8.459 1.00 0.00 C ATOM 393 OG SER A 28 -5.377 -4.641 9.681 1.00 0.00 O ATOM 0 H SER A 28 -6.457 -3.253 6.253 1.00 0.00 H new ATOM 0 HA SER A 28 -6.630 -2.254 8.818 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.045 -4.565 8.478 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.529 -4.815 7.636 1.00 0.00 H new ATOM 0 HG SER A 28 -5.465 -5.608 9.814 1.00 0.00 H new ATOM 399 N GLU A 29 -3.505 -2.567 7.810 1.00 0.00 N ATOM 400 CA GLU A 29 -2.139 -2.144 8.089 1.00 0.00 C ATOM 401 C GLU A 29 -2.045 -0.621 8.087 1.00 0.00 C ATOM 402 O GLU A 29 -1.413 -0.023 8.961 1.00 0.00 O ATOM 403 CB GLU A 29 -1.166 -2.745 7.066 1.00 0.00 C ATOM 404 CG GLU A 29 -1.226 -2.100 5.688 1.00 0.00 C ATOM 405 CD GLU A 29 -2.519 -2.404 4.954 1.00 0.00 C ATOM 406 OE1 GLU A 29 -2.783 -3.595 4.686 1.00 0.00 O ATOM 407 OE2 GLU A 29 -3.267 -1.452 4.648 1.00 0.00 O ATOM 0 H GLU A 29 -3.615 -3.096 6.945 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.861 -2.508 9.078 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.151 -2.655 7.452 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.376 -3.810 6.965 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.117 -1.020 5.792 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.384 -2.449 5.091 1.00 0.00 H new ATOM 414 N ASP A 30 -2.689 0.002 7.104 1.00 0.00 N ATOM 415 CA ASP A 30 -2.689 1.455 6.989 1.00 0.00 C ATOM 416 C ASP A 30 -3.306 2.088 8.228 1.00 0.00 C ATOM 417 O ASP A 30 -2.861 3.139 8.691 1.00 0.00 O ATOM 418 CB ASP A 30 -3.460 1.891 5.742 1.00 0.00 C ATOM 419 CG ASP A 30 -2.736 1.530 4.458 1.00 0.00 C ATOM 420 OD1 ASP A 30 -1.885 0.618 4.493 1.00 0.00 O ATOM 421 OD2 ASP A 30 -3.024 2.159 3.419 1.00 0.00 O ATOM 0 H ASP A 30 -3.218 -0.478 6.376 1.00 0.00 H new ATOM 0 HA ASP A 30 -1.656 1.791 6.901 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.444 1.423 5.745 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -3.620 2.969 5.775 1.00 0.00 H new ATOM 426 N GLU A 31 -4.329 1.436 8.768 1.00 0.00 N ATOM 427 CA GLU A 31 -5.004 1.931 9.960 1.00 0.00 C ATOM 428 C GLU A 31 -4.090 1.824 11.173 1.00 0.00 C ATOM 429 O GLU A 31 -4.179 2.627 12.102 1.00 0.00 O ATOM 430 CB GLU A 31 -6.297 1.149 10.205 1.00 0.00 C ATOM 431 CG GLU A 31 -7.353 1.368 9.133 1.00 0.00 C ATOM 432 CD GLU A 31 -8.449 0.321 9.175 1.00 0.00 C ATOM 433 OE1 GLU A 31 -8.174 -0.810 9.628 1.00 0.00 O ATOM 434 OE2 GLU A 31 -9.583 0.633 8.755 1.00 0.00 O ATOM 0 H GLU A 31 -4.708 0.564 8.399 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.254 2.980 9.802 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.064 0.086 10.262 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.708 1.437 11.173 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.794 2.357 9.259 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -6.879 1.353 8.152 1.00 0.00 H new ATOM 441 N ALA A 32 -3.203 0.836 11.154 1.00 0.00 N ATOM 442 CA ALA A 32 -2.267 0.638 12.251 1.00 0.00 C ATOM 443 C ALA A 32 -1.241 1.759 12.281 1.00 0.00 C ATOM 444 O ALA A 32 -0.869 2.246 13.349 1.00 0.00 O ATOM 445 CB ALA A 32 -1.581 -0.713 12.127 1.00 0.00 C ATOM 0 H ALA A 32 -3.113 0.162 10.393 1.00 0.00 H new ATOM 0 HA ALA A 32 -2.823 0.655 13.189 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -0.885 -0.845 12.955 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -2.330 -1.505 12.153 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.036 -0.759 11.184 1.00 0.00 H new ATOM 451 N ILE A 33 -0.794 2.175 11.101 1.00 0.00 N ATOM 452 CA ILE A 33 0.181 3.253 11.002 1.00 0.00 C ATOM 453 C ILE A 33 -0.406 4.553 11.521 1.00 0.00 C ATOM 454 O ILE A 33 0.193 5.232 12.353 1.00 0.00 O ATOM 455 CB ILE A 33 0.657 3.484 9.556 1.00 0.00 C ATOM 456 CG1 ILE A 33 0.919 2.152 8.855 1.00 0.00 C ATOM 457 CG2 ILE A 33 1.904 4.355 9.553 1.00 0.00 C ATOM 458 CD1 ILE A 33 1.585 2.295 7.500 1.00 0.00 C ATOM 0 H ILE A 33 -1.089 1.785 10.206 1.00 0.00 H new ATOM 0 HA ILE A 33 1.035 2.948 11.607 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.129 4.001 9.005 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.547 1.533 9.495 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.027 1.625 8.731 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.234 4.514 8.527 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.677 5.316 10.014 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.695 3.860 10.116 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.739 1.308 7.064 1.00 0.00 H new ATOM 0 HD12 ILE A 33 0.948 2.887 6.842 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.547 2.793 7.618 1.00 0.00 H new ATOM 470 N ILE A 34 -1.585 4.891 11.020 1.00 0.00 N ATOM 471 CA ILE A 34 -2.260 6.112 11.431 1.00 0.00 C ATOM 472 C ILE A 34 -2.506 6.112 12.934 1.00 0.00 C ATOM 473 O ILE A 34 -2.342 7.133 13.602 1.00 0.00 O ATOM 474 CB ILE A 34 -3.597 6.296 10.686 1.00 0.00 C ATOM 475 CG1 ILE A 34 -4.311 7.567 11.154 1.00 0.00 C ATOM 476 CG2 ILE A 34 -4.481 5.077 10.886 1.00 0.00 C ATOM 477 CD1 ILE A 34 -3.597 8.841 10.763 1.00 0.00 C ATOM 0 H ILE A 34 -2.093 4.338 10.330 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.606 6.946 11.175 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.388 6.402 9.622 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.318 7.582 10.737 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.415 7.537 12.239 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.422 5.219 10.355 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.975 4.193 10.498 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.681 4.943 11.949 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.160 9.700 11.128 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.599 8.848 11.202 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.516 8.894 9.677 1.00 0.00 H new ATOM 489 N LYS A 35 -2.887 4.954 13.463 1.00 0.00 N ATOM 490 CA LYS A 35 -3.141 4.819 14.891 1.00 0.00 C ATOM 491 C LYS A 35 -1.829 4.864 15.663 1.00 0.00 C ATOM 492 O LYS A 35 -1.769 5.372 16.782 1.00 0.00 O ATOM 493 CB LYS A 35 -3.879 3.510 15.181 1.00 0.00 C ATOM 494 CG LYS A 35 -4.507 3.460 16.566 1.00 0.00 C ATOM 495 CD LYS A 35 -5.934 2.942 16.514 1.00 0.00 C ATOM 496 CE LYS A 35 -6.836 3.871 15.716 1.00 0.00 C ATOM 497 NZ LYS A 35 -7.814 3.117 14.884 1.00 0.00 N ATOM 0 H LYS A 35 -3.026 4.098 12.925 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.769 5.650 15.213 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.658 3.368 14.432 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.182 2.679 15.077 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.910 2.819 17.214 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.497 4.457 17.007 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.945 1.949 16.066 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.322 2.839 17.527 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -7.372 4.530 16.398 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.226 4.505 15.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.410 3.786 14.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.303 2.506 14.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -8.414 2.531 15.499 1.00 0.00 H new ATOM 511 N GLY A 36 -0.777 4.334 15.047 1.00 0.00 N ATOM 512 CA GLY A 36 0.526 4.328 15.680 1.00 0.00 C ATOM 513 C GLY A 36 1.101 5.725 15.809 1.00 0.00 C ATOM 514 O GLY A 36 1.661 6.078 16.844 1.00 0.00 O ATOM 0 H GLY A 36 -0.805 3.909 14.120 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.447 3.876 16.669 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.208 3.707 15.099 1.00 0.00 H new ATOM 518 N LEU A 37 0.956 6.519 14.755 1.00 0.00 N ATOM 519 CA LEU A 37 1.462 7.887 14.751 1.00 0.00 C ATOM 520 C LEU A 37 0.691 8.753 15.743 1.00 0.00 C ATOM 521 O LEU A 37 1.272 9.592 16.432 1.00 0.00 O ATOM 522 CB LEU A 37 1.360 8.491 13.349 1.00 0.00 C ATOM 523 CG LEU A 37 1.942 7.628 12.227 1.00 0.00 C ATOM 524 CD1 LEU A 37 1.094 7.747 10.969 1.00 0.00 C ATOM 525 CD2 LEU A 37 3.380 8.031 11.941 1.00 0.00 C ATOM 0 H LEU A 37 0.492 6.239 13.891 1.00 0.00 H new ATOM 0 HA LEU A 37 2.509 7.859 15.051 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.310 8.686 13.129 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.870 9.454 13.347 1.00 0.00 H new ATOM 0 HG LEU A 37 1.933 6.587 12.550 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.522 7.127 10.181 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.078 7.413 11.182 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.073 8.786 10.641 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.780 7.408 11.141 1.00 0.00 H new ATOM 0 HD22 LEU A 37 3.411 9.077 11.637 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.981 7.897 12.840 1.00 0.00 H new ATOM 537 N ALA A 38 -0.620 8.549 15.803 1.00 0.00 N ATOM 538 CA ALA A 38 -1.472 9.315 16.705 1.00 0.00 C ATOM 539 C ALA A 38 -1.271 8.902 18.162 1.00 0.00 C ATOM 540 O ALA A 38 -1.701 9.606 19.076 1.00 0.00 O ATOM 541 CB ALA A 38 -2.933 9.154 16.310 1.00 0.00 C ATOM 0 H ALA A 38 -1.116 7.860 15.238 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.188 10.364 16.617 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.560 9.730 16.991 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.076 9.515 15.291 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.211 8.101 16.365 1.00 0.00 H new ATOM 547 N ARG A 39 -0.623 7.760 18.377 1.00 0.00 N ATOM 548 CA ARG A 39 -0.384 7.267 19.732 1.00 0.00 C ATOM 549 C ARG A 39 1.100 7.298 20.089 1.00 0.00 C ATOM 550 O ARG A 39 1.460 7.301 21.266 1.00 0.00 O ATOM 551 CB ARG A 39 -0.925 5.844 19.879 1.00 0.00 C ATOM 552 CG ARG A 39 -2.402 5.788 20.233 1.00 0.00 C ATOM 553 CD ARG A 39 -2.614 5.689 21.735 1.00 0.00 C ATOM 554 NE ARG A 39 -3.634 4.702 22.080 1.00 0.00 N ATOM 555 CZ ARG A 39 -4.209 4.618 23.277 1.00 0.00 C ATOM 556 NH1 ARG A 39 -3.869 5.459 24.245 1.00 0.00 N ATOM 557 NH2 ARG A 39 -5.128 3.689 23.507 1.00 0.00 N ATOM 0 H ARG A 39 -0.256 7.162 17.637 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.909 7.928 20.421 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.763 5.304 18.946 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.355 5.325 20.650 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.902 6.679 19.852 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.862 4.930 19.743 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.674 5.422 22.217 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.906 6.664 22.125 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.922 4.038 21.361 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.163 6.175 24.074 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.313 5.389 25.160 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.393 3.040 22.766 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -5.569 3.624 24.424 1.00 0.00 H new ATOM 571 N PHE A 40 1.960 7.314 19.076 1.00 0.00 N ATOM 572 CA PHE A 40 3.401 7.337 19.303 1.00 0.00 C ATOM 573 C PHE A 40 3.922 8.772 19.377 1.00 0.00 C ATOM 574 O PHE A 40 4.012 9.351 20.461 1.00 0.00 O ATOM 575 CB PHE A 40 4.127 6.565 18.199 1.00 0.00 C ATOM 576 CG PHE A 40 4.075 5.072 18.371 1.00 0.00 C ATOM 577 CD1 PHE A 40 2.882 4.434 18.675 1.00 0.00 C ATOM 578 CD2 PHE A 40 5.220 4.306 18.228 1.00 0.00 C ATOM 579 CE1 PHE A 40 2.834 3.063 18.832 1.00 0.00 C ATOM 580 CE2 PHE A 40 5.179 2.934 18.385 1.00 0.00 C ATOM 581 CZ PHE A 40 3.984 2.312 18.687 1.00 0.00 C ATOM 0 H PHE A 40 1.686 7.311 18.093 1.00 0.00 H new ATOM 0 HA PHE A 40 3.600 6.854 20.260 1.00 0.00 H new ATOM 0 HB2 PHE A 40 3.688 6.826 17.236 1.00 0.00 H new ATOM 0 HB3 PHE A 40 5.169 6.883 18.171 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.980 5.016 18.790 1.00 0.00 H new ATOM 0 HD2 PHE A 40 6.157 4.787 17.991 1.00 0.00 H new ATOM 0 HE1 PHE A 40 1.898 2.578 19.068 1.00 0.00 H new ATOM 0 HE2 PHE A 40 6.080 2.349 18.272 1.00 0.00 H new ATOM 0 HZ PHE A 40 3.949 1.240 18.810 1.00 0.00 H new ATOM 591 N THR A 41 4.265 9.343 18.224 1.00 0.00 N ATOM 592 CA THR A 41 4.778 10.708 18.160 1.00 0.00 C ATOM 593 C THR A 41 5.847 10.950 19.224 1.00 0.00 C ATOM 594 O THR A 41 5.849 11.984 19.893 1.00 0.00 O ATOM 595 CB THR A 41 3.634 11.708 18.327 1.00 0.00 C ATOM 596 OG1 THR A 41 2.680 11.231 19.260 1.00 0.00 O ATOM 597 CG2 THR A 41 2.907 12.004 17.034 1.00 0.00 C ATOM 0 H THR A 41 4.196 8.878 17.319 1.00 0.00 H new ATOM 0 HA THR A 41 5.238 10.849 17.182 1.00 0.00 H new ATOM 0 HB THR A 41 4.102 12.627 18.680 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.128 11.014 20.104 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.107 12.720 17.222 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.607 12.423 16.311 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.482 11.082 16.636 1.00 0.00 H new ATOM 605 N LYS A 42 6.753 9.989 19.373 1.00 0.00 N ATOM 606 CA LYS A 42 7.826 10.094 20.353 1.00 0.00 C ATOM 607 C LYS A 42 9.109 10.609 19.707 1.00 0.00 C ATOM 608 O LYS A 42 10.206 10.155 20.033 1.00 0.00 O ATOM 609 CB LYS A 42 8.081 8.734 21.007 1.00 0.00 C ATOM 610 CG LYS A 42 6.905 8.222 21.824 1.00 0.00 C ATOM 611 CD LYS A 42 7.221 8.207 23.311 1.00 0.00 C ATOM 612 CE LYS A 42 7.269 9.614 23.885 1.00 0.00 C ATOM 613 NZ LYS A 42 8.664 10.124 23.989 1.00 0.00 N ATOM 0 H LYS A 42 6.765 9.128 18.826 1.00 0.00 H new ATOM 0 HA LYS A 42 7.516 10.807 21.117 1.00 0.00 H new ATOM 0 HB2 LYS A 42 8.318 8.006 20.231 1.00 0.00 H new ATOM 0 HB3 LYS A 42 8.956 8.809 21.653 1.00 0.00 H new ATOM 0 HG2 LYS A 42 6.034 8.852 21.643 1.00 0.00 H new ATOM 0 HG3 LYS A 42 6.644 7.215 21.497 1.00 0.00 H new ATOM 0 HD2 LYS A 42 6.466 7.623 23.838 1.00 0.00 H new ATOM 0 HD3 LYS A 42 8.179 7.713 23.476 1.00 0.00 H new ATOM 0 HE2 LYS A 42 6.684 10.283 23.255 1.00 0.00 H new ATOM 0 HE3 LYS A 42 6.806 9.620 24.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 8.694 10.919 24.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 9.288 9.363 24.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 8.986 10.447 23.054 1.00 0.00 H new ATOM 627 N GLY A 43 8.964 11.560 18.790 1.00 0.00 N ATOM 628 CA GLY A 43 10.120 12.120 18.114 1.00 0.00 C ATOM 629 C GLY A 43 9.748 12.852 16.839 1.00 0.00 C ATOM 630 O GLY A 43 8.575 13.139 16.600 1.00 0.00 O ATOM 0 H GLY A 43 8.067 11.953 18.503 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.633 12.807 18.787 1.00 0.00 H new ATOM 0 HA3 GLY A 43 10.822 11.320 17.878 1.00 0.00 H new ATOM 634 N GLN A 44 10.750 13.153 16.020 1.00 0.00 N ATOM 635 CA GLN A 44 10.523 13.857 14.763 1.00 0.00 C ATOM 636 C GLN A 44 10.598 12.895 13.580 1.00 0.00 C ATOM 637 O GLN A 44 11.106 13.244 12.514 1.00 0.00 O ATOM 638 CB GLN A 44 11.548 14.978 14.588 1.00 0.00 C ATOM 639 CG GLN A 44 11.624 15.922 15.777 1.00 0.00 C ATOM 640 CD GLN A 44 10.326 16.670 16.010 1.00 0.00 C ATOM 641 OE1 GLN A 44 9.283 16.064 16.258 1.00 0.00 O ATOM 642 NE2 GLN A 44 10.383 17.995 15.932 1.00 0.00 N ATOM 0 H GLN A 44 11.726 12.921 16.204 1.00 0.00 H new ATOM 0 HA GLN A 44 9.523 14.291 14.794 1.00 0.00 H new ATOM 0 HB2 GLN A 44 12.531 14.538 14.421 1.00 0.00 H new ATOM 0 HB3 GLN A 44 11.299 15.551 13.695 1.00 0.00 H new ATOM 0 HG2 GLN A 44 11.878 15.354 16.672 1.00 0.00 H new ATOM 0 HG3 GLN A 44 12.429 16.639 15.616 1.00 0.00 H new ATOM 0 HE21 GLN A 44 11.269 18.456 15.724 1.00 0.00 H new ATOM 0 HE22 GLN A 44 9.541 18.551 16.080 1.00 0.00 H new ATOM 651 N GLN A 45 10.087 11.684 13.774 1.00 0.00 N ATOM 652 CA GLN A 45 10.098 10.674 12.723 1.00 0.00 C ATOM 653 C GLN A 45 9.228 9.479 13.107 1.00 0.00 C ATOM 654 O GLN A 45 9.604 8.327 12.885 1.00 0.00 O ATOM 655 CB GLN A 45 11.531 10.214 12.444 1.00 0.00 C ATOM 656 CG GLN A 45 11.903 10.242 10.972 1.00 0.00 C ATOM 657 CD GLN A 45 13.400 10.343 10.750 1.00 0.00 C ATOM 658 OE1 GLN A 45 13.991 9.525 10.044 1.00 0.00 O ATOM 659 NE2 GLN A 45 14.022 11.347 11.356 1.00 0.00 N ATOM 0 H GLN A 45 9.660 11.378 14.649 1.00 0.00 H new ATOM 0 HA GLN A 45 9.687 11.121 11.818 1.00 0.00 H new ATOM 0 HB2 GLN A 45 12.222 10.850 12.997 1.00 0.00 H new ATOM 0 HB3 GLN A 45 11.658 9.200 12.823 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.528 9.340 10.489 1.00 0.00 H new ATOM 0 HG3 GLN A 45 11.411 11.088 10.493 1.00 0.00 H new ATOM 0 HE21 GLN A 45 13.493 12.002 11.932 1.00 0.00 H new ATOM 0 HE22 GLN A 45 15.029 11.464 11.246 1.00 0.00 H new ATOM 668 N ARG A 46 8.063 9.762 13.684 1.00 0.00 N ATOM 669 CA ARG A 46 7.137 8.712 14.099 1.00 0.00 C ATOM 670 C ARG A 46 6.782 7.797 12.930 1.00 0.00 C ATOM 671 O ARG A 46 6.430 6.634 13.125 1.00 0.00 O ATOM 672 CB ARG A 46 5.866 9.329 14.683 1.00 0.00 C ATOM 673 CG ARG A 46 5.056 10.126 13.673 1.00 0.00 C ATOM 674 CD ARG A 46 5.505 11.577 13.619 1.00 0.00 C ATOM 675 NE ARG A 46 4.409 12.477 13.270 1.00 0.00 N ATOM 676 CZ ARG A 46 4.581 13.703 12.781 1.00 0.00 C ATOM 677 NH1 ARG A 46 5.804 14.181 12.585 1.00 0.00 N ATOM 678 NH2 ARG A 46 3.528 14.453 12.489 1.00 0.00 N ATOM 0 H ARG A 46 7.738 10.710 13.875 1.00 0.00 H new ATOM 0 HA ARG A 46 7.630 8.112 14.865 1.00 0.00 H new ATOM 0 HB2 ARG A 46 5.241 8.535 15.091 1.00 0.00 H new ATOM 0 HB3 ARG A 46 6.137 9.980 15.514 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.159 9.675 12.686 1.00 0.00 H new ATOM 0 HG3 ARG A 46 3.999 10.081 13.936 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.917 11.865 14.586 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.306 11.681 12.888 1.00 0.00 H new ATOM 0 HE ARG A 46 3.454 12.146 13.409 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.618 13.608 12.809 1.00 0.00 H new ATOM 0 HH12 ARG A 46 5.930 15.121 12.210 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.586 14.091 12.639 1.00 0.00 H new ATOM 0 HH22 ARG A 46 3.659 15.393 12.114 1.00 0.00 H new ATOM 692 N PHE A 47 6.875 8.329 11.714 1.00 0.00 N ATOM 693 CA PHE A 47 6.560 7.558 10.517 1.00 0.00 C ATOM 694 C PHE A 47 7.472 6.341 10.396 1.00 0.00 C ATOM 695 O PHE A 47 7.007 5.221 10.183 1.00 0.00 O ATOM 696 CB PHE A 47 6.692 8.437 9.272 1.00 0.00 C ATOM 697 CG PHE A 47 5.833 9.669 9.314 1.00 0.00 C ATOM 698 CD1 PHE A 47 4.452 9.567 9.297 1.00 0.00 C ATOM 699 CD2 PHE A 47 6.408 10.928 9.372 1.00 0.00 C ATOM 700 CE1 PHE A 47 3.658 10.698 9.337 1.00 0.00 C ATOM 701 CE2 PHE A 47 5.620 12.063 9.413 1.00 0.00 C ATOM 702 CZ PHE A 47 4.244 11.948 9.395 1.00 0.00 C ATOM 0 H PHE A 47 7.166 9.290 11.533 1.00 0.00 H new ATOM 0 HA PHE A 47 5.531 7.209 10.600 1.00 0.00 H new ATOM 0 HB2 PHE A 47 7.734 8.734 9.156 1.00 0.00 H new ATOM 0 HB3 PHE A 47 6.428 7.850 8.393 1.00 0.00 H new ATOM 0 HD1 PHE A 47 3.990 8.592 9.252 1.00 0.00 H new ATOM 0 HD2 PHE A 47 7.484 11.024 9.385 1.00 0.00 H new ATOM 0 HE1 PHE A 47 2.582 10.605 9.323 1.00 0.00 H new ATOM 0 HE2 PHE A 47 6.080 13.039 9.459 1.00 0.00 H new ATOM 0 HZ PHE A 47 3.627 12.834 9.426 1.00 0.00 H new ATOM 712 N GLN A 48 8.773 6.564 10.532 1.00 0.00 N ATOM 713 CA GLN A 48 9.741 5.479 10.438 1.00 0.00 C ATOM 714 C GLN A 48 9.639 4.557 11.650 1.00 0.00 C ATOM 715 O GLN A 48 9.647 3.334 11.512 1.00 0.00 O ATOM 716 CB GLN A 48 11.160 6.041 10.318 1.00 0.00 C ATOM 717 CG GLN A 48 11.927 5.502 9.122 1.00 0.00 C ATOM 718 CD GLN A 48 13.405 5.327 9.409 1.00 0.00 C ATOM 719 OE1 GLN A 48 13.791 4.574 10.302 1.00 0.00 O ATOM 720 NE2 GLN A 48 14.241 6.026 8.650 1.00 0.00 N ATOM 0 H GLN A 48 9.181 7.482 10.707 1.00 0.00 H new ATOM 0 HA GLN A 48 9.517 4.897 9.544 1.00 0.00 H new ATOM 0 HB2 GLN A 48 11.107 7.127 10.246 1.00 0.00 H new ATOM 0 HB3 GLN A 48 11.712 5.809 11.228 1.00 0.00 H new ATOM 0 HG2 GLN A 48 11.502 4.543 8.825 1.00 0.00 H new ATOM 0 HG3 GLN A 48 11.802 6.181 8.279 1.00 0.00 H new ATOM 0 HE21 GLN A 48 13.877 6.639 7.920 1.00 0.00 H new ATOM 0 HE22 GLN A 48 15.248 5.950 8.797 1.00 0.00 H new ATOM 729 N GLN A 49 9.546 5.151 12.837 1.00 0.00 N ATOM 730 CA GLN A 49 9.444 4.379 14.070 1.00 0.00 C ATOM 731 C GLN A 49 8.223 3.466 14.038 1.00 0.00 C ATOM 732 O GLN A 49 8.326 2.263 14.292 1.00 0.00 O ATOM 733 CB GLN A 49 9.364 5.316 15.276 1.00 0.00 C ATOM 734 CG GLN A 49 10.669 6.036 15.573 1.00 0.00 C ATOM 735 CD GLN A 49 11.342 5.533 16.836 1.00 0.00 C ATOM 736 OE1 GLN A 49 12.361 4.846 16.779 1.00 0.00 O ATOM 737 NE2 GLN A 49 10.770 5.873 17.985 1.00 0.00 N ATOM 0 H GLN A 49 9.539 6.162 12.970 1.00 0.00 H new ATOM 0 HA GLN A 49 10.337 3.760 14.159 1.00 0.00 H new ATOM 0 HB2 GLN A 49 8.582 6.055 15.100 1.00 0.00 H new ATOM 0 HB3 GLN A 49 9.068 4.741 16.153 1.00 0.00 H new ATOM 0 HG2 GLN A 49 11.348 5.910 14.730 1.00 0.00 H new ATOM 0 HG3 GLN A 49 10.476 7.104 15.670 1.00 0.00 H new ATOM 0 HE21 GLN A 49 9.925 6.445 17.985 1.00 0.00 H new ATOM 0 HE22 GLN A 49 11.175 5.563 18.868 1.00 0.00 H new ATOM 746 N ILE A 50 7.068 4.038 13.711 1.00 0.00 N ATOM 747 CA ILE A 50 5.836 3.265 13.635 1.00 0.00 C ATOM 748 C ILE A 50 5.969 2.157 12.596 1.00 0.00 C ATOM 749 O ILE A 50 5.475 1.046 12.788 1.00 0.00 O ATOM 750 CB ILE A 50 4.613 4.161 13.317 1.00 0.00 C ATOM 751 CG1 ILE A 50 3.336 3.524 13.864 1.00 0.00 C ATOM 752 CG2 ILE A 50 4.482 4.415 11.821 1.00 0.00 C ATOM 753 CD1 ILE A 50 3.029 2.168 13.267 1.00 0.00 C ATOM 0 H ILE A 50 6.961 5.029 13.496 1.00 0.00 H new ATOM 0 HA ILE A 50 5.667 2.816 14.614 1.00 0.00 H new ATOM 0 HB ILE A 50 4.767 5.124 13.804 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.425 3.423 14.946 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.497 4.193 13.674 1.00 0.00 H new ATOM 0 HG21 ILE A 50 3.614 5.047 11.634 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.380 4.915 11.457 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.359 3.465 11.300 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.109 1.778 13.703 1.00 0.00 H new ATOM 0 HD12 ILE A 50 2.907 2.265 12.188 1.00 0.00 H new ATOM 0 HD13 ILE A 50 3.850 1.483 13.479 1.00 0.00 H new ATOM 765 N TYR A 51 6.655 2.469 11.498 1.00 0.00 N ATOM 766 CA TYR A 51 6.875 1.502 10.430 1.00 0.00 C ATOM 767 C TYR A 51 7.480 0.220 10.990 1.00 0.00 C ATOM 768 O TYR A 51 6.964 -0.878 10.773 1.00 0.00 O ATOM 769 CB TYR A 51 7.798 2.095 9.363 1.00 0.00 C ATOM 770 CG TYR A 51 7.914 1.250 8.114 1.00 0.00 C ATOM 771 CD1 TYR A 51 6.926 1.278 7.138 1.00 0.00 C ATOM 772 CD2 TYR A 51 9.015 0.427 7.909 1.00 0.00 C ATOM 773 CE1 TYR A 51 7.031 0.510 5.994 1.00 0.00 C ATOM 774 CE2 TYR A 51 9.128 -0.343 6.766 1.00 0.00 C ATOM 775 CZ TYR A 51 8.133 -0.297 5.813 1.00 0.00 C ATOM 776 OH TYR A 51 8.240 -1.062 4.671 1.00 0.00 O ATOM 0 H TYR A 51 7.068 3.386 11.327 1.00 0.00 H new ATOM 0 HA TYR A 51 5.914 1.264 9.974 1.00 0.00 H new ATOM 0 HB2 TYR A 51 7.431 3.084 9.088 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.791 2.231 9.791 1.00 0.00 H new ATOM 0 HD1 TYR A 51 6.061 1.910 7.276 1.00 0.00 H new ATOM 0 HD2 TYR A 51 9.795 0.388 8.655 1.00 0.00 H new ATOM 0 HE1 TYR A 51 6.253 0.542 5.245 1.00 0.00 H new ATOM 0 HE2 TYR A 51 9.991 -0.977 6.621 1.00 0.00 H new ATOM 0 HH TYR A 51 9.184 -1.262 4.499 1.00 0.00 H new ATOM 786 N TYR A 52 8.573 0.377 11.723 1.00 0.00 N ATOM 787 CA TYR A 52 9.254 -0.759 12.332 1.00 0.00 C ATOM 788 C TYR A 52 8.375 -1.402 13.398 1.00 0.00 C ATOM 789 O TYR A 52 8.509 -2.588 13.693 1.00 0.00 O ATOM 790 CB TYR A 52 10.584 -0.318 12.946 1.00 0.00 C ATOM 791 CG TYR A 52 11.714 -0.225 11.943 1.00 0.00 C ATOM 792 CD1 TYR A 52 11.840 0.880 11.111 1.00 0.00 C ATOM 793 CD2 TYR A 52 12.654 -1.241 11.832 1.00 0.00 C ATOM 794 CE1 TYR A 52 12.870 0.969 10.194 1.00 0.00 C ATOM 795 CE2 TYR A 52 13.688 -1.159 10.917 1.00 0.00 C ATOM 796 CZ TYR A 52 13.792 -0.052 10.102 1.00 0.00 C ATOM 797 OH TYR A 52 14.819 0.033 9.190 1.00 0.00 O ATOM 0 H TYR A 52 9.008 1.280 11.911 1.00 0.00 H new ATOM 0 HA TYR A 52 9.453 -1.495 11.553 1.00 0.00 H new ATOM 0 HB2 TYR A 52 10.451 0.654 13.421 1.00 0.00 H new ATOM 0 HB3 TYR A 52 10.863 -1.021 13.731 1.00 0.00 H new ATOM 0 HD1 TYR A 52 11.121 1.683 11.182 1.00 0.00 H new ATOM 0 HD2 TYR A 52 12.577 -2.109 12.470 1.00 0.00 H new ATOM 0 HE1 TYR A 52 12.952 1.834 9.553 1.00 0.00 H new ATOM 0 HE2 TYR A 52 14.410 -1.958 10.841 1.00 0.00 H new ATOM 0 HH TYR A 52 15.380 -0.768 9.254 1.00 0.00 H new ATOM 807 N ALA A 53 7.471 -0.614 13.970 1.00 0.00 N ATOM 808 CA ALA A 53 6.570 -1.115 14.997 1.00 0.00 C ATOM 809 C ALA A 53 5.553 -2.081 14.402 1.00 0.00 C ATOM 810 O ALA A 53 5.375 -3.196 14.894 1.00 0.00 O ATOM 811 CB ALA A 53 5.863 0.040 15.688 1.00 0.00 C ATOM 0 H ALA A 53 7.344 0.371 13.739 1.00 0.00 H new ATOM 0 HA ALA A 53 7.161 -1.656 15.736 1.00 0.00 H new ATOM 0 HB1 ALA A 53 5.192 -0.350 16.454 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.602 0.694 16.151 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.287 0.605 14.955 1.00 0.00 H new ATOM 817 N TYR A 54 4.885 -1.643 13.340 1.00 0.00 N ATOM 818 CA TYR A 54 3.880 -2.464 12.672 1.00 0.00 C ATOM 819 C TYR A 54 4.513 -3.520 11.759 1.00 0.00 C ATOM 820 O TYR A 54 3.806 -4.238 11.052 1.00 0.00 O ATOM 821 CB TYR A 54 2.898 -1.577 11.891 1.00 0.00 C ATOM 822 CG TYR A 54 3.252 -1.362 10.433 1.00 0.00 C ATOM 823 CD1 TYR A 54 2.870 -2.282 9.464 1.00 0.00 C ATOM 824 CD2 TYR A 54 3.959 -0.239 10.025 1.00 0.00 C ATOM 825 CE1 TYR A 54 3.182 -2.089 8.132 1.00 0.00 C ATOM 826 CE2 TYR A 54 4.275 -0.039 8.694 1.00 0.00 C ATOM 827 CZ TYR A 54 3.886 -0.967 7.752 1.00 0.00 C ATOM 828 OH TYR A 54 4.199 -0.770 6.427 1.00 0.00 O ATOM 0 H TYR A 54 5.021 -0.722 12.922 1.00 0.00 H new ATOM 0 HA TYR A 54 3.328 -3.002 13.443 1.00 0.00 H new ATOM 0 HB2 TYR A 54 1.905 -2.023 11.947 1.00 0.00 H new ATOM 0 HB3 TYR A 54 2.839 -0.606 12.382 1.00 0.00 H new ATOM 0 HD1 TYR A 54 2.319 -3.164 9.757 1.00 0.00 H new ATOM 0 HD2 TYR A 54 4.267 0.490 10.759 1.00 0.00 H new ATOM 0 HE1 TYR A 54 2.876 -2.814 7.392 1.00 0.00 H new ATOM 0 HE2 TYR A 54 4.824 0.841 8.394 1.00 0.00 H new ATOM 0 HH TYR A 54 5.084 -0.354 6.358 1.00 0.00 H new ATOM 838 N ARG A 55 5.843 -3.623 11.773 1.00 0.00 N ATOM 839 CA ARG A 55 6.540 -4.600 10.937 1.00 0.00 C ATOM 840 C ARG A 55 5.981 -6.009 11.147 1.00 0.00 C ATOM 841 O ARG A 55 6.119 -6.874 10.282 1.00 0.00 O ATOM 842 CB ARG A 55 8.039 -4.596 11.253 1.00 0.00 C ATOM 843 CG ARG A 55 8.877 -3.792 10.269 1.00 0.00 C ATOM 844 CD ARG A 55 9.582 -4.691 9.265 1.00 0.00 C ATOM 845 NE ARG A 55 11.037 -4.640 9.411 1.00 0.00 N ATOM 846 CZ ARG A 55 11.734 -5.432 10.224 1.00 0.00 C ATOM 847 NH1 ARG A 55 11.120 -6.335 10.977 1.00 0.00 N ATOM 848 NH2 ARG A 55 13.055 -5.317 10.286 1.00 0.00 N ATOM 0 H ARG A 55 6.455 -3.046 12.350 1.00 0.00 H new ATOM 0 HA ARG A 55 6.385 -4.316 9.896 1.00 0.00 H new ATOM 0 HB2 ARG A 55 8.188 -4.193 12.255 1.00 0.00 H new ATOM 0 HB3 ARG A 55 8.400 -5.624 11.266 1.00 0.00 H new ATOM 0 HG2 ARG A 55 8.238 -3.086 9.739 1.00 0.00 H new ATOM 0 HG3 ARG A 55 9.616 -3.206 10.815 1.00 0.00 H new ATOM 0 HD2 ARG A 55 9.240 -5.718 9.395 1.00 0.00 H new ATOM 0 HD3 ARG A 55 9.308 -4.390 8.254 1.00 0.00 H new ATOM 0 HE ARG A 55 11.550 -3.955 8.855 1.00 0.00 H new ATOM 0 HH11 ARG A 55 10.105 -6.428 10.937 1.00 0.00 H new ATOM 0 HH12 ARG A 55 11.663 -6.937 11.596 1.00 0.00 H new ATOM 0 HH21 ARG A 55 13.534 -4.623 9.712 1.00 0.00 H new ATOM 0 HH22 ARG A 55 13.591 -5.922 10.908 1.00 0.00 H new ATOM 862 N SER A 56 5.361 -6.237 12.303 1.00 0.00 N ATOM 863 CA SER A 56 4.794 -7.544 12.621 1.00 0.00 C ATOM 864 C SER A 56 3.453 -7.760 11.924 1.00 0.00 C ATOM 865 O SER A 56 3.296 -8.700 11.143 1.00 0.00 O ATOM 866 CB SER A 56 4.620 -7.689 14.135 1.00 0.00 C ATOM 867 OG SER A 56 3.652 -6.776 14.625 1.00 0.00 O ATOM 0 H SER A 56 5.239 -5.535 13.033 1.00 0.00 H new ATOM 0 HA SER A 56 5.488 -8.302 12.259 1.00 0.00 H new ATOM 0 HB2 SER A 56 4.317 -8.709 14.374 1.00 0.00 H new ATOM 0 HB3 SER A 56 5.574 -7.515 14.633 1.00 0.00 H new ATOM 0 HG SER A 56 3.557 -6.889 15.594 1.00 0.00 H new ATOM 873 N VAL A 57 2.486 -6.895 12.217 1.00 0.00 N ATOM 874 CA VAL A 57 1.152 -7.002 11.625 1.00 0.00 C ATOM 875 C VAL A 57 1.220 -7.207 10.111 1.00 0.00 C ATOM 876 O VAL A 57 0.359 -7.864 9.527 1.00 0.00 O ATOM 877 CB VAL A 57 0.298 -5.755 11.933 1.00 0.00 C ATOM 878 CG1 VAL A 57 0.924 -4.507 11.330 1.00 0.00 C ATOM 879 CG2 VAL A 57 -1.125 -5.944 11.428 1.00 0.00 C ATOM 0 H VAL A 57 2.599 -6.112 12.860 1.00 0.00 H new ATOM 0 HA VAL A 57 0.682 -7.876 12.076 1.00 0.00 H new ATOM 0 HB VAL A 57 0.263 -5.624 13.015 1.00 0.00 H new ATOM 0 HG11 VAL A 57 0.304 -3.641 11.561 1.00 0.00 H new ATOM 0 HG12 VAL A 57 1.920 -4.361 11.748 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.998 -4.623 10.249 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -1.713 -5.054 11.654 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -1.110 -6.105 10.350 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -1.573 -6.809 11.918 1.00 0.00 H new ATOM 889 N TRP A 58 2.247 -6.642 9.484 1.00 0.00 N ATOM 890 CA TRP A 58 2.422 -6.768 8.041 1.00 0.00 C ATOM 891 C TRP A 58 3.700 -7.542 7.720 1.00 0.00 C ATOM 892 O TRP A 58 4.219 -8.268 8.567 1.00 0.00 O ATOM 893 CB TRP A 58 2.457 -5.381 7.390 1.00 0.00 C ATOM 894 CG TRP A 58 1.725 -5.313 6.082 1.00 0.00 C ATOM 895 CD1 TRP A 58 0.697 -6.113 5.672 1.00 0.00 C ATOM 896 CD2 TRP A 58 1.968 -4.391 5.014 1.00 0.00 C ATOM 897 NE1 TRP A 58 0.288 -5.745 4.413 1.00 0.00 N ATOM 898 CE2 TRP A 58 1.052 -4.690 3.988 1.00 0.00 C ATOM 899 CE3 TRP A 58 2.871 -3.341 4.824 1.00 0.00 C ATOM 900 CZ2 TRP A 58 1.014 -3.978 2.791 1.00 0.00 C ATOM 901 CZ3 TRP A 58 2.831 -2.634 3.637 1.00 0.00 C ATOM 902 CH2 TRP A 58 1.909 -2.955 2.634 1.00 0.00 C ATOM 0 H TRP A 58 2.969 -6.094 9.951 1.00 0.00 H new ATOM 0 HA TRP A 58 1.576 -7.323 7.636 1.00 0.00 H new ATOM 0 HB2 TRP A 58 2.023 -4.655 8.078 1.00 0.00 H new ATOM 0 HB3 TRP A 58 3.495 -5.089 7.231 1.00 0.00 H new ATOM 0 HD1 TRP A 58 0.268 -6.917 6.252 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.463 -6.186 3.881 1.00 0.00 H new ATOM 0 HE3 TRP A 58 3.587 -3.087 5.591 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.304 -4.225 2.015 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 3.523 -1.820 3.481 1.00 0.00 H new ATOM 0 HH2 TRP A 58 1.904 -2.384 1.718 1.00 0.00 H new ATOM 913 N HIS A 59 4.206 -7.386 6.497 1.00 0.00 N ATOM 914 CA HIS A 59 5.423 -8.078 6.087 1.00 0.00 C ATOM 915 C HIS A 59 6.405 -7.131 5.394 1.00 0.00 C ATOM 916 O HIS A 59 6.836 -7.388 4.269 1.00 0.00 O ATOM 917 CB HIS A 59 5.077 -9.240 5.153 1.00 0.00 C ATOM 918 CG HIS A 59 4.292 -10.330 5.815 1.00 0.00 C ATOM 919 ND1 HIS A 59 3.038 -10.134 6.355 1.00 0.00 N ATOM 920 CD2 HIS A 59 4.588 -11.635 6.023 1.00 0.00 C ATOM 921 CE1 HIS A 59 2.598 -11.270 6.866 1.00 0.00 C ATOM 922 NE2 HIS A 59 3.520 -12.195 6.677 1.00 0.00 N ATOM 0 H HIS A 59 3.794 -6.790 5.779 1.00 0.00 H new ATOM 0 HA HIS A 59 5.904 -8.462 6.986 1.00 0.00 H new ATOM 0 HB2 HIS A 59 4.508 -8.857 4.306 1.00 0.00 H new ATOM 0 HB3 HIS A 59 6.000 -9.660 4.753 1.00 0.00 H new ATOM 0 HD2 HIS A 59 5.496 -12.141 5.729 1.00 0.00 H new ATOM 0 HE1 HIS A 59 1.646 -11.417 7.355 1.00 0.00 H new ATOM 0 HE2 HIS A 59 3.450 -13.169 6.970 1.00 0.00 H new ATOM 979 N THR A 63 10.988 -0.212 3.858 1.00 0.00 N ATOM 980 CA THR A 63 10.340 0.550 2.796 1.00 0.00 C ATOM 981 C THR A 63 9.634 1.780 3.350 1.00 0.00 C ATOM 982 O THR A 63 8.409 1.893 3.273 1.00 0.00 O ATOM 983 CB THR A 63 9.347 -0.341 2.049 1.00 0.00 C ATOM 984 OG1 THR A 63 9.764 -1.694 2.085 1.00 0.00 O ATOM 985 CG2 THR A 63 9.170 0.046 0.596 1.00 0.00 C ATOM 0 HA THR A 63 11.109 0.892 2.103 1.00 0.00 H new ATOM 0 HB THR A 63 8.395 -0.206 2.562 1.00 0.00 H new ATOM 0 HG1 THR A 63 10.456 -1.805 2.770 1.00 0.00 H new ATOM 0 HG21 THR A 63 8.453 -0.626 0.125 1.00 0.00 H new ATOM 0 HG22 THR A 63 8.802 1.070 0.534 1.00 0.00 H new ATOM 0 HG23 THR A 63 10.128 -0.027 0.081 1.00 0.00 H new ATOM 993 N VAL A 64 10.413 2.713 3.894 1.00 0.00 N ATOM 994 CA VAL A 64 9.849 3.943 4.434 1.00 0.00 C ATOM 995 C VAL A 64 9.046 4.658 3.355 1.00 0.00 C ATOM 996 O VAL A 64 8.024 5.286 3.633 1.00 0.00 O ATOM 997 CB VAL A 64 10.945 4.881 4.983 1.00 0.00 C ATOM 998 CG1 VAL A 64 10.368 6.244 5.345 1.00 0.00 C ATOM 999 CG2 VAL A 64 11.622 4.250 6.188 1.00 0.00 C ATOM 0 H VAL A 64 11.427 2.640 3.971 1.00 0.00 H new ATOM 0 HA VAL A 64 9.195 3.676 5.264 1.00 0.00 H new ATOM 0 HB VAL A 64 11.690 5.030 4.201 1.00 0.00 H new ATOM 0 HG11 VAL A 64 11.162 6.885 5.729 1.00 0.00 H new ATOM 0 HG12 VAL A 64 9.930 6.701 4.458 1.00 0.00 H new ATOM 0 HG13 VAL A 64 9.599 6.123 6.108 1.00 0.00 H new ATOM 0 HG21 VAL A 64 12.393 4.922 6.565 1.00 0.00 H new ATOM 0 HG22 VAL A 64 10.883 4.071 6.969 1.00 0.00 H new ATOM 0 HG23 VAL A 64 12.077 3.304 5.896 1.00 0.00 H new ATOM 1009 N SER A 65 9.501 4.529 2.111 1.00 0.00 N ATOM 1010 CA SER A 65 8.805 5.133 0.987 1.00 0.00 C ATOM 1011 C SER A 65 7.402 4.557 0.904 1.00 0.00 C ATOM 1012 O SER A 65 6.428 5.274 0.666 1.00 0.00 O ATOM 1013 CB SER A 65 9.562 4.876 -0.319 1.00 0.00 C ATOM 1014 OG SER A 65 8.782 5.247 -1.442 1.00 0.00 O ATOM 0 H SER A 65 10.345 4.014 1.861 1.00 0.00 H new ATOM 0 HA SER A 65 8.750 6.211 1.137 1.00 0.00 H new ATOM 0 HB2 SER A 65 10.495 5.439 -0.319 1.00 0.00 H new ATOM 0 HB3 SER A 65 9.826 3.821 -0.388 1.00 0.00 H new ATOM 0 HG SER A 65 9.288 5.075 -2.263 1.00 0.00 H new ATOM 1020 N GLN A 66 7.304 3.252 1.140 1.00 0.00 N ATOM 1021 CA GLN A 66 6.013 2.581 1.125 1.00 0.00 C ATOM 1022 C GLN A 66 5.133 3.147 2.230 1.00 0.00 C ATOM 1023 O GLN A 66 3.929 3.332 2.048 1.00 0.00 O ATOM 1024 CB GLN A 66 6.187 1.073 1.307 1.00 0.00 C ATOM 1025 CG GLN A 66 6.068 0.285 0.011 1.00 0.00 C ATOM 1026 CD GLN A 66 4.644 0.221 -0.503 1.00 0.00 C ATOM 1027 OE1 GLN A 66 4.242 1.012 -1.357 1.00 0.00 O ATOM 1028 NE2 GLN A 66 3.869 -0.725 0.016 1.00 0.00 N ATOM 0 H GLN A 66 8.098 2.644 1.342 1.00 0.00 H new ATOM 0 HA GLN A 66 5.536 2.754 0.160 1.00 0.00 H new ATOM 0 HB2 GLN A 66 7.163 0.879 1.752 1.00 0.00 H new ATOM 0 HB3 GLN A 66 5.438 0.712 2.012 1.00 0.00 H new ATOM 0 HG2 GLN A 66 6.704 0.742 -0.747 1.00 0.00 H new ATOM 0 HG3 GLN A 66 6.439 -0.728 0.170 1.00 0.00 H new ATOM 0 HE21 GLN A 66 4.242 -1.360 0.722 1.00 0.00 H new ATOM 0 HE22 GLN A 66 2.901 -0.816 -0.291 1.00 0.00 H new ATOM 1037 N LEU A 67 5.752 3.443 3.371 1.00 0.00 N ATOM 1038 CA LEU A 67 5.038 4.016 4.506 1.00 0.00 C ATOM 1039 C LEU A 67 4.295 5.264 4.064 1.00 0.00 C ATOM 1040 O LEU A 67 3.101 5.418 4.321 1.00 0.00 O ATOM 1041 CB LEU A 67 6.014 4.357 5.637 1.00 0.00 C ATOM 1042 CG LEU A 67 5.367 4.756 6.966 1.00 0.00 C ATOM 1043 CD1 LEU A 67 4.707 6.120 6.852 1.00 0.00 C ATOM 1044 CD2 LEU A 67 4.359 3.706 7.408 1.00 0.00 C ATOM 0 H LEU A 67 6.748 3.295 3.532 1.00 0.00 H new ATOM 0 HA LEU A 67 4.322 3.284 4.878 1.00 0.00 H new ATOM 0 HB2 LEU A 67 6.658 3.495 5.810 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.656 5.173 5.306 1.00 0.00 H new ATOM 0 HG LEU A 67 6.149 4.818 7.723 1.00 0.00 H new ATOM 0 HD11 LEU A 67 4.253 6.385 7.807 1.00 0.00 H new ATOM 0 HD12 LEU A 67 5.456 6.866 6.587 1.00 0.00 H new ATOM 0 HD13 LEU A 67 3.938 6.089 6.081 1.00 0.00 H new ATOM 0 HD21 LEU A 67 3.910 4.008 8.354 1.00 0.00 H new ATOM 0 HD22 LEU A 67 3.580 3.608 6.652 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.863 2.748 7.535 1.00 0.00 H new ATOM 1056 N TYR A 68 5.010 6.138 3.373 1.00 0.00 N ATOM 1057 CA TYR A 68 4.422 7.363 2.861 1.00 0.00 C ATOM 1058 C TYR A 68 3.340 7.027 1.842 1.00 0.00 C ATOM 1059 O TYR A 68 2.381 7.777 1.665 1.00 0.00 O ATOM 1060 CB TYR A 68 5.496 8.246 2.224 1.00 0.00 C ATOM 1061 CG TYR A 68 6.315 9.030 3.227 1.00 0.00 C ATOM 1062 CD1 TYR A 68 6.634 8.492 4.469 1.00 0.00 C ATOM 1063 CD2 TYR A 68 6.772 10.308 2.931 1.00 0.00 C ATOM 1064 CE1 TYR A 68 7.382 9.206 5.385 1.00 0.00 C ATOM 1065 CE2 TYR A 68 7.522 11.028 3.842 1.00 0.00 C ATOM 1066 CZ TYR A 68 7.824 10.473 5.067 1.00 0.00 C ATOM 1067 OH TYR A 68 8.570 11.187 5.977 1.00 0.00 O ATOM 0 H TYR A 68 5.999 6.020 3.154 1.00 0.00 H new ATOM 0 HA TYR A 68 3.973 7.913 3.688 1.00 0.00 H new ATOM 0 HB2 TYR A 68 6.164 7.620 1.633 1.00 0.00 H new ATOM 0 HB3 TYR A 68 5.019 8.943 1.535 1.00 0.00 H new ATOM 0 HD1 TYR A 68 6.291 7.499 4.722 1.00 0.00 H new ATOM 0 HD2 TYR A 68 6.537 10.747 1.972 1.00 0.00 H new ATOM 0 HE1 TYR A 68 7.620 8.774 6.346 1.00 0.00 H new ATOM 0 HE2 TYR A 68 7.870 12.020 3.595 1.00 0.00 H new ATOM 0 HH TYR A 68 8.802 12.060 5.597 1.00 0.00 H new ATOM 1077 N ASP A 69 3.504 5.885 1.173 1.00 0.00 N ATOM 1078 CA ASP A 69 2.542 5.443 0.173 1.00 0.00 C ATOM 1079 C ASP A 69 1.201 5.106 0.813 1.00 0.00 C ATOM 1080 O ASP A 69 0.157 5.578 0.364 1.00 0.00 O ATOM 1081 CB ASP A 69 3.082 4.233 -0.591 1.00 0.00 C ATOM 1082 CG ASP A 69 2.808 4.319 -2.080 1.00 0.00 C ATOM 1083 OD1 ASP A 69 1.696 4.749 -2.455 1.00 0.00 O ATOM 1084 OD2 ASP A 69 3.704 3.958 -2.871 1.00 0.00 O ATOM 0 H ASP A 69 4.293 5.253 1.308 1.00 0.00 H new ATOM 0 HA ASP A 69 2.388 6.262 -0.529 1.00 0.00 H new ATOM 0 HB2 ASP A 69 4.157 4.153 -0.426 1.00 0.00 H new ATOM 0 HB3 ASP A 69 2.630 3.324 -0.193 1.00 0.00 H new ATOM 1089 N HIS A 70 1.228 4.306 1.873 1.00 0.00 N ATOM 1090 CA HIS A 70 -0.007 3.945 2.567 1.00 0.00 C ATOM 1091 C HIS A 70 -0.463 5.111 3.428 1.00 0.00 C ATOM 1092 O HIS A 70 -1.659 5.317 3.638 1.00 0.00 O ATOM 1093 CB HIS A 70 0.145 2.686 3.437 1.00 0.00 C ATOM 1094 CG HIS A 70 1.446 1.966 3.285 1.00 0.00 C ATOM 1095 ND1 HIS A 70 2.462 2.059 4.207 1.00 0.00 N ATOM 1096 CD2 HIS A 70 1.887 1.120 2.324 1.00 0.00 C ATOM 1097 CE1 HIS A 70 3.474 1.305 3.824 1.00 0.00 C ATOM 1098 NE2 HIS A 70 3.151 0.721 2.683 1.00 0.00 N ATOM 0 H HIS A 70 2.076 3.899 2.267 1.00 0.00 H new ATOM 0 HA HIS A 70 -0.753 3.718 1.805 1.00 0.00 H new ATOM 0 HB2 HIS A 70 0.023 2.969 4.483 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -0.665 1.997 3.197 1.00 0.00 H new ATOM 0 HD1 HIS A 70 2.437 2.624 5.056 1.00 0.00 H new ATOM 0 HD2 HIS A 70 1.346 0.816 1.440 1.00 0.00 H new ATOM 0 HE1 HIS A 70 4.408 1.185 4.353 1.00 0.00 H new ATOM 1107 N TRP A 71 0.504 5.878 3.912 1.00 0.00 N ATOM 1108 CA TRP A 71 0.222 7.035 4.740 1.00 0.00 C ATOM 1109 C TRP A 71 -0.382 8.152 3.898 1.00 0.00 C ATOM 1110 O TRP A 71 -1.228 8.914 4.370 1.00 0.00 O ATOM 1111 CB TRP A 71 1.504 7.512 5.425 1.00 0.00 C ATOM 1112 CG TRP A 71 1.299 8.704 6.309 1.00 0.00 C ATOM 1113 CD1 TRP A 71 0.608 8.744 7.484 1.00 0.00 C ATOM 1114 CD2 TRP A 71 1.791 10.031 6.085 1.00 0.00 C ATOM 1115 NE1 TRP A 71 0.639 10.015 8.007 1.00 0.00 N ATOM 1116 CE2 TRP A 71 1.359 10.823 7.167 1.00 0.00 C ATOM 1117 CE3 TRP A 71 2.555 10.627 5.079 1.00 0.00 C ATOM 1118 CZ2 TRP A 71 1.667 12.177 7.267 1.00 0.00 C ATOM 1119 CZ3 TRP A 71 2.859 11.971 5.179 1.00 0.00 C ATOM 1120 CH2 TRP A 71 2.416 12.733 6.266 1.00 0.00 C ATOM 0 H TRP A 71 1.497 5.715 3.742 1.00 0.00 H new ATOM 0 HA TRP A 71 -0.500 6.754 5.507 1.00 0.00 H new ATOM 0 HB2 TRP A 71 1.915 6.695 6.018 1.00 0.00 H new ATOM 0 HB3 TRP A 71 2.244 7.757 4.663 1.00 0.00 H new ATOM 0 HD1 TRP A 71 0.109 7.900 7.938 1.00 0.00 H new ATOM 0 HE1 TRP A 71 0.198 10.309 8.879 1.00 0.00 H new ATOM 0 HE3 TRP A 71 2.902 10.047 4.237 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 1.327 12.767 8.105 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 3.448 12.441 4.406 1.00 0.00 H new ATOM 0 HH2 TRP A 71 2.671 13.781 6.316 1.00 0.00 H new ATOM 1131 N ARG A 72 0.047 8.238 2.641 1.00 0.00 N ATOM 1132 CA ARG A 72 -0.464 9.253 1.731 1.00 0.00 C ATOM 1133 C ARG A 72 -1.858 8.874 1.249 1.00 0.00 C ATOM 1134 O ARG A 72 -2.741 9.724 1.130 1.00 0.00 O ATOM 1135 CB ARG A 72 0.477 9.428 0.537 1.00 0.00 C ATOM 1136 CG ARG A 72 0.054 10.536 -0.415 1.00 0.00 C ATOM 1137 CD ARG A 72 1.229 11.056 -1.226 1.00 0.00 C ATOM 1138 NE ARG A 72 0.893 11.217 -2.638 1.00 0.00 N ATOM 1139 CZ ARG A 72 0.157 12.218 -3.116 1.00 0.00 C ATOM 1140 NH1 ARG A 72 -0.321 13.148 -2.298 1.00 0.00 N ATOM 1141 NH2 ARG A 72 -0.101 12.291 -4.414 1.00 0.00 N ATOM 0 H ARG A 72 0.746 7.617 2.233 1.00 0.00 H new ATOM 0 HA ARG A 72 -0.522 10.200 2.268 1.00 0.00 H new ATOM 0 HB2 ARG A 72 1.481 9.640 0.905 1.00 0.00 H new ATOM 0 HB3 ARG A 72 0.531 8.489 -0.013 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -0.717 10.163 -1.089 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -0.388 11.355 0.152 1.00 0.00 H new ATOM 0 HD2 ARG A 72 1.554 12.014 -0.820 1.00 0.00 H new ATOM 0 HD3 ARG A 72 2.069 10.368 -1.130 1.00 0.00 H new ATOM 0 HE ARG A 72 1.243 10.521 -3.297 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -0.125 13.098 -1.298 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -0.884 13.913 -2.669 1.00 0.00 H new ATOM 0 HH21 ARG A 72 0.264 11.580 -5.047 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -0.665 13.058 -4.779 1.00 0.00 H new ATOM 1155 N GLY A 73 -2.049 7.589 0.982 1.00 0.00 N ATOM 1156 CA GLY A 73 -3.339 7.109 0.527 1.00 0.00 C ATOM 1157 C GLY A 73 -4.391 7.177 1.614 1.00 0.00 C ATOM 1158 O GLY A 73 -5.579 7.327 1.330 1.00 0.00 O ATOM 0 H GLY A 73 -1.332 6.869 1.073 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -3.664 7.701 -0.328 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -3.241 6.079 0.183 1.00 0.00 H new ATOM 1162 N THR A 74 -3.951 7.073 2.865 1.00 0.00 N ATOM 1163 CA THR A 74 -4.863 7.129 4.001 1.00 0.00 C ATOM 1164 C THR A 74 -5.273 8.568 4.290 1.00 0.00 C ATOM 1165 O THR A 74 -6.440 8.848 4.566 1.00 0.00 O ATOM 1166 CB THR A 74 -4.209 6.513 5.238 1.00 0.00 C ATOM 1167 OG1 THR A 74 -3.765 5.194 4.968 1.00 0.00 O ATOM 1168 CG2 THR A 74 -5.134 6.450 6.435 1.00 0.00 C ATOM 0 H THR A 74 -2.970 6.950 3.116 1.00 0.00 H new ATOM 0 HA THR A 74 -5.756 6.556 3.751 1.00 0.00 H new ATOM 0 HB THR A 74 -3.373 7.169 5.479 1.00 0.00 H new ATOM 0 HG1 THR A 74 -2.792 5.194 4.848 1.00 0.00 H new ATOM 0 HG21 THR A 74 -4.608 6.003 7.278 1.00 0.00 H new ATOM 0 HG22 THR A 74 -5.455 7.457 6.700 1.00 0.00 H new ATOM 0 HG23 THR A 74 -6.006 5.845 6.189 1.00 0.00 H new ATOM 1176 N LEU A 75 -4.307 9.479 4.224 1.00 0.00 N ATOM 1177 CA LEU A 75 -4.571 10.891 4.477 1.00 0.00 C ATOM 1178 C LEU A 75 -3.495 11.769 3.846 1.00 0.00 C ATOM 1179 O LEU A 75 -2.562 12.207 4.520 1.00 0.00 O ATOM 1180 CB LEU A 75 -4.647 11.156 5.982 1.00 0.00 C ATOM 1181 CG LEU A 75 -5.700 12.182 6.405 1.00 0.00 C ATOM 1182 CD1 LEU A 75 -7.090 11.562 6.380 1.00 0.00 C ATOM 1183 CD2 LEU A 75 -5.385 12.728 7.790 1.00 0.00 C ATOM 0 H LEU A 75 -3.336 9.265 3.998 1.00 0.00 H new ATOM 0 HA LEU A 75 -5.529 11.142 4.023 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -4.853 10.215 6.492 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -3.670 11.497 6.325 1.00 0.00 H new ATOM 0 HG LEU A 75 -5.679 13.009 5.695 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -7.826 12.306 6.684 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -7.317 11.218 5.371 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -7.124 10.717 7.067 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -6.144 13.456 8.075 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -5.378 11.910 8.511 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -4.407 13.209 7.778 1.00 0.00 H new