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 66 GLN : amide:sc= -0.0471 X(o=-8,f=-8.4) USER MOD Set 1.2: A 70 HIS : no HE2:sc= -7.92! C(o=-8!,f=-8.4!) USER MOD Set 2.1: A 45 GLN : amide:sc= -2.72 K(o=-4.7,f=-2.5) USER MOD Set 2.2: A 48 GLN : amide:sc= -1.97 K(o=-4.7,f=-2.6) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -155:sc= -0.0651 (180deg=-0.382) 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= -0.384 X(o=-0.38,f=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 TYR OH : rot 7:sc= -4.47! USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot -38:sc= 0.485 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.285 X(o=-0.29,f=-0.59) USER MOD Single : A 63 THR OG1 : rot 110:sc= -3.27 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 TYR OH : rot -73:sc= 0.00861 USER MOD Single : A 74 THR OG1 : rot -104:sc= 0.384 USER MOD ----------------------------------------------------------------- ATOM 378 N ALA A 27 -7.762 -3.931 5.825 1.00 0.00 N ATOM 379 CA ALA A 27 -6.929 -2.743 5.762 1.00 0.00 C ATOM 380 C ALA A 27 -6.282 -2.480 7.118 1.00 0.00 C ATOM 381 O ALA A 27 -5.908 -1.350 7.428 1.00 0.00 O ATOM 382 CB ALA A 27 -7.748 -1.538 5.320 1.00 0.00 C ATOM 0 HA ALA A 27 -6.142 -2.910 5.027 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.107 -0.658 5.279 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.169 -1.727 4.333 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -8.555 -1.366 6.032 1.00 0.00 H new ATOM 388 N SER A 28 -6.153 -3.535 7.930 1.00 0.00 N ATOM 389 CA SER A 28 -5.554 -3.407 9.255 1.00 0.00 C ATOM 390 C SER A 28 -4.166 -2.780 9.173 1.00 0.00 C ATOM 391 O SER A 28 -3.746 -2.063 10.083 1.00 0.00 O ATOM 392 CB SER A 28 -5.469 -4.773 9.936 1.00 0.00 C ATOM 393 OG SER A 28 -6.717 -5.442 9.901 1.00 0.00 O ATOM 0 H SER A 28 -6.454 -4.480 7.691 1.00 0.00 H new ATOM 0 HA SER A 28 -6.192 -2.752 9.848 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.713 -5.382 9.441 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.150 -4.647 10.971 1.00 0.00 H new ATOM 0 HG SER A 28 -6.634 -6.313 10.342 1.00 0.00 H new ATOM 399 N GLU A 29 -3.458 -3.049 8.081 1.00 0.00 N ATOM 400 CA GLU A 29 -2.118 -2.501 7.892 1.00 0.00 C ATOM 401 C GLU A 29 -2.159 -0.975 7.891 1.00 0.00 C ATOM 402 O GLU A 29 -1.438 -0.321 8.649 1.00 0.00 O ATOM 403 CB GLU A 29 -1.520 -3.008 6.577 1.00 0.00 C ATOM 404 CG GLU A 29 -0.157 -2.416 6.257 1.00 0.00 C ATOM 405 CD GLU A 29 -0.107 -1.774 4.884 1.00 0.00 C ATOM 406 OE1 GLU A 29 -0.651 -2.369 3.930 1.00 0.00 O ATOM 407 OE2 GLU A 29 0.477 -0.676 4.763 1.00 0.00 O ATOM 0 H GLU A 29 -3.787 -3.640 7.317 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.490 -2.833 8.719 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.433 -4.094 6.622 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -2.207 -2.777 5.763 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.098 -1.672 7.011 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.598 -3.200 6.315 1.00 0.00 H new ATOM 414 N ASP A 30 -3.017 -0.414 7.044 1.00 0.00 N ATOM 415 CA ASP A 30 -3.162 1.034 6.950 1.00 0.00 C ATOM 416 C ASP A 30 -3.702 1.601 8.254 1.00 0.00 C ATOM 417 O ASP A 30 -3.227 2.626 8.745 1.00 0.00 O ATOM 418 CB ASP A 30 -4.096 1.401 5.794 1.00 0.00 C ATOM 419 CG ASP A 30 -3.462 1.158 4.439 1.00 0.00 C ATOM 420 OD1 ASP A 30 -2.955 0.039 4.212 1.00 0.00 O ATOM 421 OD2 ASP A 30 -3.472 2.086 3.603 1.00 0.00 O ATOM 0 H ASP A 30 -3.622 -0.940 6.413 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.179 1.466 6.761 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.013 0.818 5.873 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.378 2.451 5.877 1.00 0.00 H new ATOM 426 N GLU A 31 -4.692 0.919 8.812 1.00 0.00 N ATOM 427 CA GLU A 31 -5.299 1.341 10.066 1.00 0.00 C ATOM 428 C GLU A 31 -4.276 1.299 11.194 1.00 0.00 C ATOM 429 O GLU A 31 -4.356 2.072 12.149 1.00 0.00 O ATOM 430 CB GLU A 31 -6.498 0.453 10.403 1.00 0.00 C ATOM 431 CG GLU A 31 -7.768 1.233 10.700 1.00 0.00 C ATOM 432 CD GLU A 31 -8.421 0.815 12.002 1.00 0.00 C ATOM 433 OE1 GLU A 31 -7.962 1.271 13.071 1.00 0.00 O ATOM 434 OE2 GLU A 31 -9.391 0.030 11.954 1.00 0.00 O ATOM 0 H GLU A 31 -5.093 0.069 8.415 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.647 2.368 9.952 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.684 -0.224 9.569 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.251 -0.165 11.266 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.535 2.297 10.741 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.475 1.093 9.882 1.00 0.00 H new ATOM 441 N ALA A 32 -3.313 0.391 11.077 1.00 0.00 N ATOM 442 CA ALA A 32 -2.275 0.252 12.086 1.00 0.00 C ATOM 443 C ALA A 32 -1.330 1.445 12.066 1.00 0.00 C ATOM 444 O ALA A 32 -0.948 1.960 13.117 1.00 0.00 O ATOM 445 CB ALA A 32 -1.505 -1.044 11.879 1.00 0.00 C ATOM 0 H ALA A 32 -3.232 -0.258 10.294 1.00 0.00 H new ATOM 0 HA ALA A 32 -2.754 0.220 13.064 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -0.732 -1.134 12.642 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -2.189 -1.889 11.954 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.042 -1.039 10.892 1.00 0.00 H new ATOM 451 N ILE A 33 -0.954 1.883 10.870 1.00 0.00 N ATOM 452 CA ILE A 33 -0.051 3.022 10.741 1.00 0.00 C ATOM 453 C ILE A 33 -0.694 4.295 11.273 1.00 0.00 C ATOM 454 O ILE A 33 -0.041 5.096 11.942 1.00 0.00 O ATOM 455 CB ILE A 33 0.398 3.273 9.288 1.00 0.00 C ATOM 456 CG1 ILE A 33 0.629 1.953 8.549 1.00 0.00 C ATOM 457 CG2 ILE A 33 1.661 4.122 9.280 1.00 0.00 C ATOM 458 CD1 ILE A 33 1.204 2.123 7.158 1.00 0.00 C ATOM 0 H ILE A 33 -1.255 1.473 9.986 1.00 0.00 H new ATOM 0 HA ILE A 33 0.828 2.766 11.333 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.394 3.810 8.766 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.304 1.331 9.137 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.317 1.417 8.478 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.975 4.297 8.251 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.461 5.077 9.766 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.453 3.601 9.817 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.339 1.144 6.698 1.00 0.00 H new ATOM 0 HD12 ILE A 33 0.520 2.717 6.552 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.167 2.630 7.222 1.00 0.00 H new ATOM 470 N ILE A 34 -1.975 4.482 10.973 1.00 0.00 N ATOM 471 CA ILE A 34 -2.684 5.668 11.432 1.00 0.00 C ATOM 472 C ILE A 34 -2.804 5.672 12.949 1.00 0.00 C ATOM 473 O ILE A 34 -2.627 6.707 13.594 1.00 0.00 O ATOM 474 CB ILE A 34 -4.088 5.785 10.805 1.00 0.00 C ATOM 475 CG1 ILE A 34 -4.914 4.535 11.100 1.00 0.00 C ATOM 476 CG2 ILE A 34 -3.979 6.011 9.305 1.00 0.00 C ATOM 477 CD1 ILE A 34 -6.344 4.629 10.613 1.00 0.00 C ATOM 0 H ILE A 34 -2.537 3.835 10.420 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.097 6.528 11.111 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.595 6.642 11.249 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.435 3.674 10.633 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.915 4.355 12.175 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.978 6.092 8.876 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.427 6.931 9.115 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.454 5.172 8.848 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.872 3.707 10.856 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.839 5.470 11.099 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.352 4.778 9.533 1.00 0.00 H new ATOM 489 N LYS A 35 -3.086 4.505 13.517 1.00 0.00 N ATOM 490 CA LYS A 35 -3.209 4.379 14.962 1.00 0.00 C ATOM 491 C LYS A 35 -1.855 4.615 15.614 1.00 0.00 C ATOM 492 O LYS A 35 -1.754 5.271 16.653 1.00 0.00 O ATOM 493 CB LYS A 35 -3.747 2.996 15.339 1.00 0.00 C ATOM 494 CG LYS A 35 -5.088 3.041 16.056 1.00 0.00 C ATOM 495 CD LYS A 35 -4.921 2.887 17.558 1.00 0.00 C ATOM 496 CE LYS A 35 -5.141 1.448 17.998 1.00 0.00 C ATOM 497 NZ LYS A 35 -6.556 1.023 17.819 1.00 0.00 N ATOM 0 H LYS A 35 -3.233 3.637 13.001 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.914 5.128 15.322 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.847 2.395 14.435 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.020 2.493 15.977 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.586 3.986 15.839 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.731 2.247 15.677 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.921 3.209 17.849 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.628 3.538 18.072 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.489 0.789 17.425 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.860 1.342 19.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.773 0.250 18.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.187 1.828 18.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.699 0.693 16.843 1.00 0.00 H new ATOM 511 N GLY A 36 -0.813 4.092 14.982 1.00 0.00 N ATOM 512 CA GLY A 36 0.527 4.268 15.495 1.00 0.00 C ATOM 513 C GLY A 36 0.934 5.726 15.494 1.00 0.00 C ATOM 514 O GLY A 36 1.403 6.250 16.504 1.00 0.00 O ATOM 0 H GLY A 36 -0.874 3.548 14.121 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.584 3.874 16.510 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.228 3.693 14.890 1.00 0.00 H new ATOM 518 N LEU A 37 0.737 6.387 14.357 1.00 0.00 N ATOM 519 CA LEU A 37 1.074 7.800 14.224 1.00 0.00 C ATOM 520 C LEU A 37 0.375 8.620 15.303 1.00 0.00 C ATOM 521 O LEU A 37 0.939 9.577 15.834 1.00 0.00 O ATOM 522 CB LEU A 37 0.673 8.316 12.838 1.00 0.00 C ATOM 523 CG LEU A 37 1.816 8.433 11.826 1.00 0.00 C ATOM 524 CD1 LEU A 37 2.997 9.179 12.430 1.00 0.00 C ATOM 525 CD2 LEU A 37 2.242 7.054 11.344 1.00 0.00 C ATOM 0 H LEU A 37 0.346 5.966 13.514 1.00 0.00 H new ATOM 0 HA LEU A 37 2.152 7.907 14.344 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.087 7.651 12.427 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.211 9.296 12.953 1.00 0.00 H new ATOM 0 HG LEU A 37 1.458 9.003 10.969 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.797 9.250 11.694 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.683 10.181 12.723 1.00 0.00 H new ATOM 0 HD13 LEU A 37 3.358 8.641 13.307 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.055 7.155 10.625 1.00 0.00 H new ATOM 0 HD22 LEU A 37 2.580 6.460 12.193 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.396 6.558 10.868 1.00 0.00 H new ATOM 537 N ALA A 38 -0.855 8.238 15.625 1.00 0.00 N ATOM 538 CA ALA A 38 -1.627 8.938 16.643 1.00 0.00 C ATOM 539 C ALA A 38 -1.076 8.668 18.041 1.00 0.00 C ATOM 540 O ALA A 38 -1.350 9.417 18.978 1.00 0.00 O ATOM 541 CB ALA A 38 -3.091 8.537 16.563 1.00 0.00 C ATOM 0 H ALA A 38 -1.338 7.449 15.196 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.543 10.008 16.452 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.656 9.068 17.329 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.485 8.793 15.579 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.183 7.463 16.723 1.00 0.00 H new ATOM 547 N ARG A 39 -0.304 7.593 18.180 1.00 0.00 N ATOM 548 CA ARG A 39 0.273 7.233 19.472 1.00 0.00 C ATOM 549 C ARG A 39 1.789 7.060 19.381 1.00 0.00 C ATOM 550 O ARG A 39 2.387 6.341 20.182 1.00 0.00 O ATOM 551 CB ARG A 39 -0.367 5.948 19.998 1.00 0.00 C ATOM 552 CG ARG A 39 -1.877 5.904 19.825 1.00 0.00 C ATOM 553 CD ARG A 39 -2.543 5.110 20.936 1.00 0.00 C ATOM 554 NE ARG A 39 -3.912 5.555 21.180 1.00 0.00 N ATOM 555 CZ ARG A 39 -4.828 4.826 21.815 1.00 0.00 C ATOM 556 NH1 ARG A 39 -4.523 3.617 22.272 1.00 0.00 N ATOM 557 NH2 ARG A 39 -6.050 5.306 21.995 1.00 0.00 N ATOM 0 H ARG A 39 -0.065 6.959 17.418 1.00 0.00 H new ATOM 0 HA ARG A 39 0.068 8.049 20.165 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.074 5.095 19.482 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.128 5.840 21.056 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.273 6.920 19.815 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.121 5.457 18.861 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.547 4.052 20.674 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.961 5.209 21.852 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.183 6.479 20.844 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.584 3.243 22.137 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -5.228 3.063 22.758 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -6.290 6.234 21.647 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -6.751 4.747 22.481 1.00 0.00 H new ATOM 571 N PHE A 40 2.405 7.726 18.410 1.00 0.00 N ATOM 572 CA PHE A 40 3.852 7.648 18.229 1.00 0.00 C ATOM 573 C PHE A 40 4.352 8.797 17.362 1.00 0.00 C ATOM 574 O PHE A 40 4.399 8.688 16.136 1.00 0.00 O ATOM 575 CB PHE A 40 4.246 6.310 17.600 1.00 0.00 C ATOM 576 CG PHE A 40 4.304 5.175 18.584 1.00 0.00 C ATOM 577 CD1 PHE A 40 5.388 5.035 19.434 1.00 0.00 C ATOM 578 CD2 PHE A 40 3.275 4.251 18.656 1.00 0.00 C ATOM 579 CE1 PHE A 40 5.446 3.992 20.340 1.00 0.00 C ATOM 580 CE2 PHE A 40 3.327 3.205 19.561 1.00 0.00 C ATOM 581 CZ PHE A 40 4.413 3.077 20.403 1.00 0.00 C ATOM 0 H PHE A 40 1.927 8.325 17.737 1.00 0.00 H new ATOM 0 HA PHE A 40 4.317 7.725 19.212 1.00 0.00 H new ATOM 0 HB2 PHE A 40 3.531 6.063 16.815 1.00 0.00 H new ATOM 0 HB3 PHE A 40 5.220 6.416 17.122 1.00 0.00 H new ATOM 0 HD1 PHE A 40 6.197 5.749 19.389 1.00 0.00 H new ATOM 0 HD2 PHE A 40 2.423 4.348 17.999 1.00 0.00 H new ATOM 0 HE1 PHE A 40 6.297 3.893 20.997 1.00 0.00 H new ATOM 0 HE2 PHE A 40 2.519 2.490 19.608 1.00 0.00 H new ATOM 0 HZ PHE A 40 4.455 2.262 21.111 1.00 0.00 H new ATOM 591 N THR A 41 4.723 9.898 18.005 1.00 0.00 N ATOM 592 CA THR A 41 5.220 11.069 17.293 1.00 0.00 C ATOM 593 C THR A 41 6.087 11.932 18.204 1.00 0.00 C ATOM 594 O THR A 41 5.671 13.003 18.644 1.00 0.00 O ATOM 595 CB THR A 41 4.050 11.890 16.749 1.00 0.00 C ATOM 596 OG1 THR A 41 3.007 11.967 17.704 1.00 0.00 O ATOM 597 CG2 THR A 41 3.463 11.324 15.474 1.00 0.00 C ATOM 0 H THR A 41 4.689 10.004 19.019 1.00 0.00 H new ATOM 0 HA THR A 41 5.834 10.727 16.460 1.00 0.00 H new ATOM 0 HB THR A 41 4.463 12.875 16.533 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.268 12.497 17.339 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.638 11.954 15.142 1.00 0.00 H new ATOM 0 HG22 THR A 41 4.231 11.296 14.701 1.00 0.00 H new ATOM 0 HG23 THR A 41 3.097 10.314 15.659 1.00 0.00 H new ATOM 605 N LYS A 42 7.296 11.456 18.485 1.00 0.00 N ATOM 606 CA LYS A 42 8.224 12.181 19.345 1.00 0.00 C ATOM 607 C LYS A 42 9.467 12.605 18.570 1.00 0.00 C ATOM 608 O LYS A 42 10.558 12.702 19.133 1.00 0.00 O ATOM 609 CB LYS A 42 8.625 11.314 20.539 1.00 0.00 C ATOM 610 CG LYS A 42 7.585 11.281 21.646 1.00 0.00 C ATOM 611 CD LYS A 42 7.957 12.207 22.794 1.00 0.00 C ATOM 612 CE LYS A 42 6.932 13.316 22.973 1.00 0.00 C ATOM 613 NZ LYS A 42 6.792 13.718 24.399 1.00 0.00 N ATOM 0 H LYS A 42 7.656 10.570 18.129 1.00 0.00 H new ATOM 0 HA LYS A 42 7.721 13.078 19.707 1.00 0.00 H new ATOM 0 HB2 LYS A 42 8.807 10.297 20.193 1.00 0.00 H new ATOM 0 HB3 LYS A 42 9.565 11.685 20.947 1.00 0.00 H new ATOM 0 HG2 LYS A 42 6.615 11.572 21.243 1.00 0.00 H new ATOM 0 HG3 LYS A 42 7.482 10.262 22.019 1.00 0.00 H new ATOM 0 HD2 LYS A 42 8.036 11.631 23.716 1.00 0.00 H new ATOM 0 HD3 LYS A 42 8.938 12.644 22.607 1.00 0.00 H new ATOM 0 HE2 LYS A 42 7.226 14.181 22.379 1.00 0.00 H new ATOM 0 HE3 LYS A 42 5.966 12.982 22.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 6.084 14.476 24.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 6.487 12.899 24.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 7.707 14.061 24.755 1.00 0.00 H new ATOM 627 N GLY A 43 9.296 12.858 17.277 1.00 0.00 N ATOM 628 CA GLY A 43 10.415 13.270 16.449 1.00 0.00 C ATOM 629 C GLY A 43 10.014 13.508 15.006 1.00 0.00 C ATOM 630 O GLY A 43 8.847 13.765 14.714 1.00 0.00 O ATOM 0 H GLY A 43 8.404 12.785 16.788 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.848 14.183 16.858 1.00 0.00 H new ATOM 0 HA3 GLY A 43 11.191 12.505 16.486 1.00 0.00 H new ATOM 634 N GLN A 44 10.985 13.422 14.103 1.00 0.00 N ATOM 635 CA GLN A 44 10.731 13.630 12.683 1.00 0.00 C ATOM 636 C GLN A 44 10.538 12.298 11.960 1.00 0.00 C ATOM 637 O GLN A 44 9.868 12.232 10.930 1.00 0.00 O ATOM 638 CB GLN A 44 11.882 14.409 12.045 1.00 0.00 C ATOM 639 CG GLN A 44 11.616 15.902 11.932 1.00 0.00 C ATOM 640 CD GLN A 44 11.549 16.586 13.283 1.00 0.00 C ATOM 641 OE1 GLN A 44 12.516 17.205 13.729 1.00 0.00 O ATOM 642 NE2 GLN A 44 10.400 16.481 13.943 1.00 0.00 N ATOM 0 H GLN A 44 11.956 13.209 14.330 1.00 0.00 H new ATOM 0 HA GLN A 44 9.813 14.209 12.587 1.00 0.00 H new ATOM 0 HB2 GLN A 44 12.786 14.253 12.634 1.00 0.00 H new ATOM 0 HB3 GLN A 44 12.075 14.006 11.051 1.00 0.00 H new ATOM 0 HG2 GLN A 44 12.402 16.363 11.334 1.00 0.00 H new ATOM 0 HG3 GLN A 44 10.677 16.061 11.401 1.00 0.00 H new ATOM 0 HE21 GLN A 44 9.624 15.958 13.536 1.00 0.00 H new ATOM 0 HE22 GLN A 44 10.294 16.923 14.856 1.00 0.00 H new ATOM 651 N GLN A 45 11.128 11.240 12.509 1.00 0.00 N ATOM 652 CA GLN A 45 11.020 9.912 11.915 1.00 0.00 C ATOM 653 C GLN A 45 9.883 9.121 12.557 1.00 0.00 C ATOM 654 O GLN A 45 10.026 7.934 12.848 1.00 0.00 O ATOM 655 CB GLN A 45 12.339 9.153 12.070 1.00 0.00 C ATOM 656 CG GLN A 45 12.723 8.343 10.843 1.00 0.00 C ATOM 657 CD GLN A 45 13.690 7.221 11.166 1.00 0.00 C ATOM 658 OE1 GLN A 45 13.532 6.516 12.163 1.00 0.00 O ATOM 659 NE2 GLN A 45 14.701 7.049 10.320 1.00 0.00 N ATOM 0 H GLN A 45 11.685 11.277 13.363 1.00 0.00 H new ATOM 0 HA GLN A 45 10.801 10.031 10.854 1.00 0.00 H new ATOM 0 HB2 GLN A 45 13.135 9.865 12.288 1.00 0.00 H new ATOM 0 HB3 GLN A 45 12.265 8.485 12.928 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.823 7.924 10.392 1.00 0.00 H new ATOM 0 HG3 GLN A 45 13.173 9.004 10.102 1.00 0.00 H new ATOM 0 HE21 GLN A 45 14.794 7.656 9.506 1.00 0.00 H new ATOM 0 HE22 GLN A 45 15.384 6.310 10.485 1.00 0.00 H new ATOM 668 N ARG A 46 8.755 9.788 12.776 1.00 0.00 N ATOM 669 CA ARG A 46 7.594 9.150 13.385 1.00 0.00 C ATOM 670 C ARG A 46 7.031 8.058 12.480 1.00 0.00 C ATOM 671 O ARG A 46 6.669 6.980 12.948 1.00 0.00 O ATOM 672 CB ARG A 46 6.512 10.192 13.679 1.00 0.00 C ATOM 673 CG ARG A 46 6.075 10.976 12.451 1.00 0.00 C ATOM 674 CD ARG A 46 5.658 12.392 12.813 1.00 0.00 C ATOM 675 NE ARG A 46 6.164 13.373 11.855 1.00 0.00 N ATOM 676 CZ ARG A 46 5.665 14.599 11.716 1.00 0.00 C ATOM 677 NH1 ARG A 46 4.649 15.000 12.470 1.00 0.00 N ATOM 678 NH2 ARG A 46 6.185 15.428 10.821 1.00 0.00 N ATOM 0 H ARG A 46 8.620 10.771 12.541 1.00 0.00 H new ATOM 0 HA ARG A 46 7.913 8.690 14.320 1.00 0.00 H new ATOM 0 HB2 ARG A 46 5.644 9.692 14.109 1.00 0.00 H new ATOM 0 HB3 ARG A 46 6.884 10.888 14.431 1.00 0.00 H new ATOM 0 HG2 ARG A 46 6.892 11.009 11.730 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.244 10.463 11.968 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.570 12.451 12.852 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.026 12.635 13.810 1.00 0.00 H new ATOM 0 HE ARG A 46 6.945 13.102 11.258 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.246 14.367 13.161 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.271 15.941 12.358 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.967 15.126 10.240 1.00 0.00 H new ATOM 0 HH22 ARG A 46 5.803 16.368 10.714 1.00 0.00 H new ATOM 692 N PHE A 47 6.958 8.347 11.185 1.00 0.00 N ATOM 693 CA PHE A 47 6.434 7.391 10.214 1.00 0.00 C ATOM 694 C PHE A 47 7.302 6.139 10.150 1.00 0.00 C ATOM 695 O PHE A 47 6.796 5.016 10.163 1.00 0.00 O ATOM 696 CB PHE A 47 6.355 8.032 8.827 1.00 0.00 C ATOM 697 CG PHE A 47 5.672 9.369 8.820 1.00 0.00 C ATOM 698 CD1 PHE A 47 4.295 9.456 8.689 1.00 0.00 C ATOM 699 CD2 PHE A 47 6.407 10.536 8.942 1.00 0.00 C ATOM 700 CE1 PHE A 47 3.664 10.686 8.680 1.00 0.00 C ATOM 701 CE2 PHE A 47 5.780 11.769 8.935 1.00 0.00 C ATOM 702 CZ PHE A 47 4.407 11.843 8.804 1.00 0.00 C ATOM 0 H PHE A 47 7.255 9.236 10.783 1.00 0.00 H new ATOM 0 HA PHE A 47 5.434 7.103 10.537 1.00 0.00 H new ATOM 0 HB2 PHE A 47 7.364 8.147 8.431 1.00 0.00 H new ATOM 0 HB3 PHE A 47 5.824 7.359 8.155 1.00 0.00 H new ATOM 0 HD1 PHE A 47 3.709 8.554 8.593 1.00 0.00 H new ATOM 0 HD2 PHE A 47 7.481 10.483 9.044 1.00 0.00 H new ATOM 0 HE1 PHE A 47 2.590 10.742 8.576 1.00 0.00 H new ATOM 0 HE2 PHE A 47 6.363 12.673 9.032 1.00 0.00 H new ATOM 0 HZ PHE A 47 3.915 12.805 8.799 1.00 0.00 H new ATOM 712 N GLN A 48 8.613 6.337 10.073 1.00 0.00 N ATOM 713 CA GLN A 48 9.547 5.220 10.000 1.00 0.00 C ATOM 714 C GLN A 48 9.610 4.470 11.328 1.00 0.00 C ATOM 715 O GLN A 48 9.556 3.241 11.360 1.00 0.00 O ATOM 716 CB GLN A 48 10.941 5.719 9.616 1.00 0.00 C ATOM 717 CG GLN A 48 11.736 4.725 8.786 1.00 0.00 C ATOM 718 CD GLN A 48 13.184 5.140 8.610 1.00 0.00 C ATOM 719 OE1 GLN A 48 14.101 4.414 8.994 1.00 0.00 O ATOM 720 NE2 GLN A 48 13.396 6.312 8.025 1.00 0.00 N ATOM 0 H GLN A 48 9.052 7.258 10.060 1.00 0.00 H new ATOM 0 HA GLN A 48 9.190 4.532 9.234 1.00 0.00 H new ATOM 0 HB2 GLN A 48 10.843 6.650 9.057 1.00 0.00 H new ATOM 0 HB3 GLN A 48 11.498 5.949 10.524 1.00 0.00 H new ATOM 0 HG2 GLN A 48 11.698 3.746 9.263 1.00 0.00 H new ATOM 0 HG3 GLN A 48 11.270 4.620 7.806 1.00 0.00 H new ATOM 0 HE21 GLN A 48 12.606 6.881 7.722 1.00 0.00 H new ATOM 0 HE22 GLN A 48 14.349 6.644 7.878 1.00 0.00 H new ATOM 729 N GLN A 49 9.726 5.217 12.422 1.00 0.00 N ATOM 730 CA GLN A 49 9.799 4.618 13.751 1.00 0.00 C ATOM 731 C GLN A 49 8.570 3.759 14.029 1.00 0.00 C ATOM 732 O GLN A 49 8.689 2.602 14.437 1.00 0.00 O ATOM 733 CB GLN A 49 9.924 5.707 14.819 1.00 0.00 C ATOM 734 CG GLN A 49 10.453 5.197 16.149 1.00 0.00 C ATOM 735 CD GLN A 49 10.094 6.105 17.308 1.00 0.00 C ATOM 736 OE1 GLN A 49 10.347 7.310 17.268 1.00 0.00 O ATOM 737 NE2 GLN A 49 9.500 5.533 18.348 1.00 0.00 N ATOM 0 H GLN A 49 9.771 6.236 12.415 1.00 0.00 H new ATOM 0 HA GLN A 49 10.682 3.981 13.786 1.00 0.00 H new ATOM 0 HB2 GLN A 49 10.586 6.491 14.451 1.00 0.00 H new ATOM 0 HB3 GLN A 49 8.947 6.163 14.977 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.053 4.200 16.336 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.537 5.100 16.091 1.00 0.00 H new ATOM 0 HE21 GLN A 49 9.309 4.531 18.339 1.00 0.00 H new ATOM 0 HE22 GLN A 49 9.234 6.095 19.156 1.00 0.00 H new ATOM 746 N ILE A 50 7.390 4.327 13.801 1.00 0.00 N ATOM 747 CA ILE A 50 6.144 3.605 14.024 1.00 0.00 C ATOM 748 C ILE A 50 6.072 2.371 13.134 1.00 0.00 C ATOM 749 O ILE A 50 5.591 1.317 13.553 1.00 0.00 O ATOM 750 CB ILE A 50 4.916 4.508 13.772 1.00 0.00 C ATOM 751 CG1 ILE A 50 3.650 3.864 14.346 1.00 0.00 C ATOM 752 CG2 ILE A 50 4.748 4.801 12.287 1.00 0.00 C ATOM 753 CD1 ILE A 50 3.142 2.679 13.549 1.00 0.00 C ATOM 0 H ILE A 50 7.271 5.282 13.463 1.00 0.00 H new ATOM 0 HA ILE A 50 6.129 3.292 15.068 1.00 0.00 H new ATOM 0 HB ILE A 50 5.082 5.457 14.283 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.851 3.542 15.368 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.864 4.617 14.398 1.00 0.00 H new ATOM 0 HG21 ILE A 50 3.876 5.438 12.138 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.637 5.309 11.914 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.610 3.865 11.745 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.244 2.281 14.021 1.00 0.00 H new ATOM 0 HD12 ILE A 50 2.907 2.997 12.533 1.00 0.00 H new ATOM 0 HD13 ILE A 50 3.909 1.905 13.518 1.00 0.00 H new ATOM 765 N TYR A 51 6.557 2.510 11.906 1.00 0.00 N ATOM 766 CA TYR A 51 6.556 1.408 10.951 1.00 0.00 C ATOM 767 C TYR A 51 7.376 0.237 11.481 1.00 0.00 C ATOM 768 O TYR A 51 6.988 -0.922 11.340 1.00 0.00 O ATOM 769 CB TYR A 51 7.114 1.874 9.603 1.00 0.00 C ATOM 770 CG TYR A 51 7.318 0.754 8.606 1.00 0.00 C ATOM 771 CD1 TYR A 51 6.266 -0.073 8.235 1.00 0.00 C ATOM 772 CD2 TYR A 51 8.565 0.522 8.039 1.00 0.00 C ATOM 773 CE1 TYR A 51 6.450 -1.099 7.327 1.00 0.00 C ATOM 774 CE2 TYR A 51 8.758 -0.500 7.130 1.00 0.00 C ATOM 775 CZ TYR A 51 7.697 -1.308 6.778 1.00 0.00 C ATOM 776 OH TYR A 51 7.884 -2.327 5.873 1.00 0.00 O ATOM 0 H TYR A 51 6.957 3.377 11.547 1.00 0.00 H new ATOM 0 HA TYR A 51 5.527 1.075 10.812 1.00 0.00 H new ATOM 0 HB2 TYR A 51 6.434 2.610 9.174 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.066 2.378 9.769 1.00 0.00 H new ATOM 0 HD1 TYR A 51 5.288 0.088 8.663 1.00 0.00 H new ATOM 0 HD2 TYR A 51 9.398 1.152 8.314 1.00 0.00 H new ATOM 0 HE1 TYR A 51 5.621 -1.733 7.049 1.00 0.00 H new ATOM 0 HE2 TYR A 51 9.734 -0.665 6.698 1.00 0.00 H new ATOM 0 HH TYR A 51 7.018 -2.728 5.649 1.00 0.00 H new ATOM 786 N TYR A 52 8.515 0.552 12.084 1.00 0.00 N ATOM 787 CA TYR A 52 9.401 -0.470 12.631 1.00 0.00 C ATOM 788 C TYR A 52 8.774 -1.159 13.836 1.00 0.00 C ATOM 789 O TYR A 52 8.975 -2.353 14.049 1.00 0.00 O ATOM 790 CB TYR A 52 10.744 0.147 13.022 1.00 0.00 C ATOM 791 CG TYR A 52 11.789 0.065 11.931 1.00 0.00 C ATOM 792 CD1 TYR A 52 12.131 -1.155 11.362 1.00 0.00 C ATOM 793 CD2 TYR A 52 12.434 1.208 11.473 1.00 0.00 C ATOM 794 CE1 TYR A 52 13.084 -1.235 10.365 1.00 0.00 C ATOM 795 CE2 TYR A 52 13.389 1.135 10.476 1.00 0.00 C ATOM 796 CZ TYR A 52 13.711 -0.087 9.926 1.00 0.00 C ATOM 797 OH TYR A 52 14.662 -0.163 8.934 1.00 0.00 O ATOM 0 H TYR A 52 8.848 1.508 12.207 1.00 0.00 H new ATOM 0 HA TYR A 52 9.563 -1.220 11.857 1.00 0.00 H new ATOM 0 HB2 TYR A 52 10.590 1.193 13.288 1.00 0.00 H new ATOM 0 HB3 TYR A 52 11.120 -0.357 13.912 1.00 0.00 H new ATOM 0 HD1 TYR A 52 11.644 -2.056 11.705 1.00 0.00 H new ATOM 0 HD2 TYR A 52 12.185 2.167 11.902 1.00 0.00 H new ATOM 0 HE1 TYR A 52 13.337 -2.191 9.931 1.00 0.00 H new ATOM 0 HE2 TYR A 52 13.881 2.032 10.130 1.00 0.00 H new ATOM 0 HH TYR A 52 15.005 0.734 8.740 1.00 0.00 H new ATOM 807 N ALA A 53 8.017 -0.407 14.626 1.00 0.00 N ATOM 808 CA ALA A 53 7.374 -0.969 15.806 1.00 0.00 C ATOM 809 C ALA A 53 6.243 -1.910 15.413 1.00 0.00 C ATOM 810 O ALA A 53 6.197 -3.060 15.847 1.00 0.00 O ATOM 811 CB ALA A 53 6.852 0.143 16.703 1.00 0.00 C ATOM 0 H ALA A 53 7.835 0.585 14.473 1.00 0.00 H new ATOM 0 HA ALA A 53 8.117 -1.544 16.358 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.374 -0.292 17.581 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.682 0.776 17.018 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.126 0.743 16.154 1.00 0.00 H new ATOM 817 N TYR A 54 5.337 -1.414 14.579 1.00 0.00 N ATOM 818 CA TYR A 54 4.209 -2.213 14.113 1.00 0.00 C ATOM 819 C TYR A 54 4.621 -3.166 12.985 1.00 0.00 C ATOM 820 O TYR A 54 3.786 -3.896 12.449 1.00 0.00 O ATOM 821 CB TYR A 54 3.049 -1.297 13.681 1.00 0.00 C ATOM 822 CG TYR A 54 2.895 -1.115 12.183 1.00 0.00 C ATOM 823 CD1 TYR A 54 2.167 -2.024 11.424 1.00 0.00 C ATOM 824 CD2 TYR A 54 3.469 -0.031 11.533 1.00 0.00 C ATOM 825 CE1 TYR A 54 2.017 -1.857 10.061 1.00 0.00 C ATOM 826 CE2 TYR A 54 3.324 0.142 10.170 1.00 0.00 C ATOM 827 CZ TYR A 54 2.597 -0.772 9.438 1.00 0.00 C ATOM 828 OH TYR A 54 2.452 -0.599 8.078 1.00 0.00 O ATOM 0 H TYR A 54 5.361 -0.463 14.211 1.00 0.00 H new ATOM 0 HA TYR A 54 3.866 -2.832 14.942 1.00 0.00 H new ATOM 0 HB2 TYR A 54 2.119 -1.702 14.079 1.00 0.00 H new ATOM 0 HB3 TYR A 54 3.191 -0.317 14.137 1.00 0.00 H new ATOM 0 HD1 TYR A 54 1.711 -2.875 11.908 1.00 0.00 H new ATOM 0 HD2 TYR A 54 4.038 0.689 12.102 1.00 0.00 H new ATOM 0 HE1 TYR A 54 1.448 -2.573 9.486 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.779 0.990 9.680 1.00 0.00 H new ATOM 0 HH TYR A 54 2.493 -1.470 7.631 1.00 0.00 H new ATOM 838 N ARG A 55 5.906 -3.162 12.625 1.00 0.00 N ATOM 839 CA ARG A 55 6.401 -4.027 11.559 1.00 0.00 C ATOM 840 C ARG A 55 6.020 -5.486 11.808 1.00 0.00 C ATOM 841 O ARG A 55 5.904 -6.275 10.870 1.00 0.00 O ATOM 842 CB ARG A 55 7.923 -3.897 11.431 1.00 0.00 C ATOM 843 CG ARG A 55 8.697 -4.596 12.538 1.00 0.00 C ATOM 844 CD ARG A 55 9.047 -6.026 12.160 1.00 0.00 C ATOM 845 NE ARG A 55 8.831 -6.955 13.267 1.00 0.00 N ATOM 846 CZ ARG A 55 8.733 -8.275 13.119 1.00 0.00 C ATOM 847 NH1 ARG A 55 8.831 -8.824 11.916 1.00 0.00 N ATOM 848 NH2 ARG A 55 8.537 -9.047 14.179 1.00 0.00 N ATOM 0 H ARG A 55 6.618 -2.571 13.055 1.00 0.00 H new ATOM 0 HA ARG A 55 5.935 -3.708 10.627 1.00 0.00 H new ATOM 0 HB2 ARG A 55 8.233 -4.307 10.470 1.00 0.00 H new ATOM 0 HB3 ARG A 55 8.188 -2.840 11.427 1.00 0.00 H new ATOM 0 HG2 ARG A 55 9.611 -4.041 12.750 1.00 0.00 H new ATOM 0 HG3 ARG A 55 8.105 -4.596 13.453 1.00 0.00 H new ATOM 0 HD2 ARG A 55 8.443 -6.333 11.306 1.00 0.00 H new ATOM 0 HD3 ARG A 55 10.090 -6.073 11.846 1.00 0.00 H new ATOM 0 HE ARG A 55 8.751 -6.570 14.208 1.00 0.00 H new ATOM 0 HH11 ARG A 55 8.982 -8.235 11.097 1.00 0.00 H new ATOM 0 HH12 ARG A 55 8.755 -9.836 11.809 1.00 0.00 H new ATOM 0 HH21 ARG A 55 8.461 -8.630 15.107 1.00 0.00 H new ATOM 0 HH22 ARG A 55 8.462 -10.058 14.067 1.00 0.00 H new ATOM 862 N SER A 56 5.817 -5.836 13.074 1.00 0.00 N ATOM 863 CA SER A 56 5.441 -7.200 13.437 1.00 0.00 C ATOM 864 C SER A 56 4.162 -7.618 12.716 1.00 0.00 C ATOM 865 O SER A 56 3.918 -8.806 12.501 1.00 0.00 O ATOM 866 CB SER A 56 5.248 -7.314 14.951 1.00 0.00 C ATOM 867 OG SER A 56 4.116 -6.577 15.379 1.00 0.00 O ATOM 0 H SER A 56 5.906 -5.197 13.864 1.00 0.00 H new ATOM 0 HA SER A 56 6.247 -7.868 13.131 1.00 0.00 H new ATOM 0 HB2 SER A 56 5.129 -8.362 15.227 1.00 0.00 H new ATOM 0 HB3 SER A 56 6.138 -6.948 15.463 1.00 0.00 H new ATOM 0 HG SER A 56 4.014 -6.668 16.349 1.00 0.00 H new ATOM 873 N VAL A 57 3.347 -6.633 12.346 1.00 0.00 N ATOM 874 CA VAL A 57 2.095 -6.896 11.649 1.00 0.00 C ATOM 875 C VAL A 57 2.335 -7.128 10.160 1.00 0.00 C ATOM 876 O VAL A 57 1.978 -8.176 9.620 1.00 0.00 O ATOM 877 CB VAL A 57 1.104 -5.730 11.821 1.00 0.00 C ATOM 878 CG1 VAL A 57 -0.234 -6.057 11.174 1.00 0.00 C ATOM 879 CG2 VAL A 57 0.923 -5.396 13.293 1.00 0.00 C ATOM 0 H VAL A 57 3.533 -5.645 12.518 1.00 0.00 H new ATOM 0 HA VAL A 57 1.668 -7.796 12.091 1.00 0.00 H new ATOM 0 HB VAL A 57 1.517 -4.855 11.319 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.918 -5.219 11.308 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.088 -6.239 10.109 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.656 -6.947 11.640 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.219 -4.570 13.395 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.536 -6.269 13.819 1.00 0.00 H new ATOM 0 HG23 VAL A 57 1.883 -5.110 13.722 1.00 0.00 H new ATOM 889 N TRP A 58 2.941 -6.145 9.502 1.00 0.00 N ATOM 890 CA TRP A 58 3.226 -6.242 8.075 1.00 0.00 C ATOM 891 C TRP A 58 4.089 -7.465 7.772 1.00 0.00 C ATOM 892 O TRP A 58 4.252 -8.346 8.615 1.00 0.00 O ATOM 893 CB TRP A 58 3.927 -4.971 7.589 1.00 0.00 C ATOM 894 CG TRP A 58 3.260 -4.329 6.409 1.00 0.00 C ATOM 895 CD1 TRP A 58 3.248 -3.000 6.104 1.00 0.00 C ATOM 896 CD2 TRP A 58 2.510 -4.983 5.377 1.00 0.00 C ATOM 897 NE1 TRP A 58 2.543 -2.786 4.945 1.00 0.00 N ATOM 898 CE2 TRP A 58 2.079 -3.989 4.480 1.00 0.00 C ATOM 899 CE3 TRP A 58 2.162 -6.313 5.121 1.00 0.00 C ATOM 900 CZ2 TRP A 58 1.320 -4.282 3.349 1.00 0.00 C ATOM 901 CZ3 TRP A 58 1.408 -6.603 4.000 1.00 0.00 C ATOM 902 CH2 TRP A 58 0.995 -5.592 3.125 1.00 0.00 C ATOM 0 H TRP A 58 3.244 -5.272 9.934 1.00 0.00 H new ATOM 0 HA TRP A 58 2.279 -6.352 7.546 1.00 0.00 H new ATOM 0 HB2 TRP A 58 3.967 -4.253 8.408 1.00 0.00 H new ATOM 0 HB3 TRP A 58 4.957 -5.212 7.326 1.00 0.00 H new ATOM 0 HD1 TRP A 58 3.724 -2.227 6.689 1.00 0.00 H new ATOM 0 HE1 TRP A 58 2.390 -1.880 4.503 1.00 0.00 H new ATOM 0 HE3 TRP A 58 2.478 -7.101 5.789 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 1.000 -3.503 2.673 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 1.133 -7.627 3.796 1.00 0.00 H new ATOM 0 HH2 TRP A 58 0.408 -5.851 2.256 1.00 0.00 H new ATOM 913 N HIS A 59 4.638 -7.511 6.560 1.00 0.00 N ATOM 914 CA HIS A 59 5.483 -8.627 6.147 1.00 0.00 C ATOM 915 C HIS A 59 6.955 -8.212 6.065 1.00 0.00 C ATOM 916 O HIS A 59 7.777 -8.682 6.854 1.00 0.00 O ATOM 917 CB HIS A 59 5.013 -9.181 4.799 1.00 0.00 C ATOM 918 CG HIS A 59 4.306 -10.496 4.907 1.00 0.00 C ATOM 919 ND1 HIS A 59 4.627 -11.449 5.853 1.00 0.00 N ATOM 920 CD2 HIS A 59 3.288 -11.018 4.181 1.00 0.00 C ATOM 921 CE1 HIS A 59 3.838 -12.498 5.703 1.00 0.00 C ATOM 922 NE2 HIS A 59 3.017 -12.262 4.698 1.00 0.00 N ATOM 0 H HIS A 59 4.513 -6.790 5.849 1.00 0.00 H new ATOM 0 HA HIS A 59 5.396 -9.408 6.902 1.00 0.00 H new ATOM 0 HB2 HIS A 59 4.347 -8.457 4.330 1.00 0.00 H new ATOM 0 HB3 HIS A 59 5.875 -9.294 4.141 1.00 0.00 H new ATOM 0 HD2 HIS A 59 2.784 -10.545 3.351 1.00 0.00 H new ATOM 0 HE1 HIS A 59 3.861 -13.396 6.302 1.00 0.00 H new ATOM 0 HE2 HIS A 59 2.297 -12.900 4.359 1.00 0.00 H new ATOM 979 N THR A 63 10.433 -1.088 3.631 1.00 0.00 N ATOM 980 CA THR A 63 9.599 -0.423 2.636 1.00 0.00 C ATOM 981 C THR A 63 9.012 0.870 3.193 1.00 0.00 C ATOM 982 O THR A 63 7.821 1.140 3.041 1.00 0.00 O ATOM 983 CB THR A 63 8.484 -1.364 2.171 1.00 0.00 C ATOM 984 OG1 THR A 63 7.881 -0.877 0.986 1.00 0.00 O ATOM 985 CG2 THR A 63 7.386 -1.560 3.199 1.00 0.00 C ATOM 0 HA THR A 63 10.222 -0.166 1.779 1.00 0.00 H new ATOM 0 HB THR A 63 8.972 -2.324 2.004 1.00 0.00 H new ATOM 0 HG1 THR A 63 8.122 -1.457 0.234 1.00 0.00 H new ATOM 0 HG21 THR A 63 6.631 -2.238 2.801 1.00 0.00 H new ATOM 0 HG22 THR A 63 7.811 -1.984 4.109 1.00 0.00 H new ATOM 0 HG23 THR A 63 6.926 -0.599 3.427 1.00 0.00 H new ATOM 993 N VAL A 64 9.860 1.671 3.835 1.00 0.00 N ATOM 994 CA VAL A 64 9.422 2.939 4.406 1.00 0.00 C ATOM 995 C VAL A 64 8.757 3.802 3.342 1.00 0.00 C ATOM 996 O VAL A 64 7.783 4.506 3.616 1.00 0.00 O ATOM 997 CB VAL A 64 10.598 3.711 5.038 1.00 0.00 C ATOM 998 CG1 VAL A 64 10.121 5.027 5.634 1.00 0.00 C ATOM 999 CG2 VAL A 64 11.282 2.858 6.094 1.00 0.00 C ATOM 0 H VAL A 64 10.849 1.464 3.972 1.00 0.00 H new ATOM 0 HA VAL A 64 8.700 2.711 5.190 1.00 0.00 H new ATOM 0 HB VAL A 64 11.322 3.938 4.256 1.00 0.00 H new ATOM 0 HG11 VAL A 64 10.967 5.555 6.074 1.00 0.00 H new ATOM 0 HG12 VAL A 64 9.678 5.642 4.851 1.00 0.00 H new ATOM 0 HG13 VAL A 64 9.376 4.829 6.405 1.00 0.00 H new ATOM 0 HG21 VAL A 64 12.110 3.415 6.532 1.00 0.00 H new ATOM 0 HG22 VAL A 64 10.565 2.601 6.874 1.00 0.00 H new ATOM 0 HG23 VAL A 64 11.662 1.945 5.635 1.00 0.00 H new ATOM 1009 N SER A 65 9.274 3.725 2.119 1.00 0.00 N ATOM 1010 CA SER A 65 8.710 4.483 1.011 1.00 0.00 C ATOM 1011 C SER A 65 7.241 4.130 0.849 1.00 0.00 C ATOM 1012 O SER A 65 6.382 5.005 0.710 1.00 0.00 O ATOM 1013 CB SER A 65 9.470 4.187 -0.285 1.00 0.00 C ATOM 1014 OG SER A 65 10.870 4.273 -0.087 1.00 0.00 O ATOM 0 H SER A 65 10.078 3.148 1.873 1.00 0.00 H new ATOM 0 HA SER A 65 8.804 5.547 1.227 1.00 0.00 H new ATOM 0 HB2 SER A 65 9.211 3.190 -0.643 1.00 0.00 H new ATOM 0 HB3 SER A 65 9.165 4.892 -1.058 1.00 0.00 H new ATOM 0 HG SER A 65 11.332 4.078 -0.929 1.00 0.00 H new ATOM 1020 N GLN A 66 6.953 2.835 0.903 1.00 0.00 N ATOM 1021 CA GLN A 66 5.583 2.361 0.796 1.00 0.00 C ATOM 1022 C GLN A 66 4.752 2.947 1.929 1.00 0.00 C ATOM 1023 O GLN A 66 3.579 3.274 1.752 1.00 0.00 O ATOM 1024 CB GLN A 66 5.535 0.832 0.841 1.00 0.00 C ATOM 1025 CG GLN A 66 5.844 0.174 -0.492 1.00 0.00 C ATOM 1026 CD GLN A 66 4.691 0.277 -1.472 1.00 0.00 C ATOM 1027 OE1 GLN A 66 3.533 0.064 -1.112 1.00 0.00 O ATOM 1028 NE2 GLN A 66 5.004 0.603 -2.721 1.00 0.00 N ATOM 0 H GLN A 66 7.649 2.098 1.020 1.00 0.00 H new ATOM 0 HA GLN A 66 5.171 2.686 -0.159 1.00 0.00 H new ATOM 0 HB2 GLN A 66 6.247 0.476 1.586 1.00 0.00 H new ATOM 0 HB3 GLN A 66 4.545 0.518 1.171 1.00 0.00 H new ATOM 0 HG2 GLN A 66 6.729 0.639 -0.927 1.00 0.00 H new ATOM 0 HG3 GLN A 66 6.084 -0.876 -0.328 1.00 0.00 H new ATOM 0 HE21 GLN A 66 5.977 0.771 -2.976 1.00 0.00 H new ATOM 0 HE22 GLN A 66 4.271 0.686 -3.426 1.00 0.00 H new ATOM 1037 N LEU A 67 5.385 3.095 3.092 1.00 0.00 N ATOM 1038 CA LEU A 67 4.722 3.662 4.260 1.00 0.00 C ATOM 1039 C LEU A 67 4.150 5.025 3.926 1.00 0.00 C ATOM 1040 O LEU A 67 2.974 5.299 4.171 1.00 0.00 O ATOM 1041 CB LEU A 67 5.707 3.779 5.424 1.00 0.00 C ATOM 1042 CG LEU A 67 5.065 3.792 6.809 1.00 0.00 C ATOM 1043 CD1 LEU A 67 4.055 4.924 6.918 1.00 0.00 C ATOM 1044 CD2 LEU A 67 4.402 2.456 7.096 1.00 0.00 C ATOM 0 H LEU A 67 6.357 2.829 3.248 1.00 0.00 H new ATOM 0 HA LEU A 67 3.908 3.000 4.554 1.00 0.00 H new ATOM 0 HB2 LEU A 67 6.409 2.947 5.372 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.287 4.693 5.300 1.00 0.00 H new ATOM 0 HG LEU A 67 5.846 3.957 7.551 1.00 0.00 H new ATOM 0 HD11 LEU A 67 3.607 4.918 7.912 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.557 5.877 6.752 1.00 0.00 H new ATOM 0 HD13 LEU A 67 3.275 4.789 6.168 1.00 0.00 H new ATOM 0 HD21 LEU A 67 3.949 2.480 8.087 1.00 0.00 H new ATOM 0 HD22 LEU A 67 3.632 2.264 6.349 1.00 0.00 H new ATOM 0 HD23 LEU A 67 5.149 1.663 7.058 1.00 0.00 H new ATOM 1056 N TYR A 68 4.984 5.870 3.341 1.00 0.00 N ATOM 1057 CA TYR A 68 4.557 7.198 2.945 1.00 0.00 C ATOM 1058 C TYR A 68 3.467 7.090 1.888 1.00 0.00 C ATOM 1059 O TYR A 68 2.611 7.964 1.768 1.00 0.00 O ATOM 1060 CB TYR A 68 5.741 8.003 2.406 1.00 0.00 C ATOM 1061 CG TYR A 68 6.624 8.582 3.489 1.00 0.00 C ATOM 1062 CD1 TYR A 68 6.993 7.820 4.592 1.00 0.00 C ATOM 1063 CD2 TYR A 68 7.090 9.889 3.408 1.00 0.00 C ATOM 1064 CE1 TYR A 68 7.800 8.346 5.584 1.00 0.00 C ATOM 1065 CE2 TYR A 68 7.897 10.420 4.396 1.00 0.00 C ATOM 1066 CZ TYR A 68 8.249 9.646 5.480 1.00 0.00 C ATOM 1067 OH TYR A 68 9.054 10.171 6.466 1.00 0.00 O ATOM 0 H TYR A 68 5.959 5.658 3.131 1.00 0.00 H new ATOM 0 HA TYR A 68 4.160 7.717 3.817 1.00 0.00 H new ATOM 0 HB2 TYR A 68 6.343 7.361 1.763 1.00 0.00 H new ATOM 0 HB3 TYR A 68 5.364 8.815 1.784 1.00 0.00 H new ATOM 0 HD1 TYR A 68 6.644 6.801 4.675 1.00 0.00 H new ATOM 0 HD2 TYR A 68 6.817 10.499 2.560 1.00 0.00 H new ATOM 0 HE1 TYR A 68 8.077 7.742 6.436 1.00 0.00 H new ATOM 0 HE2 TYR A 68 8.250 11.438 4.319 1.00 0.00 H new ATOM 0 HH TYR A 68 8.519 10.339 7.270 1.00 0.00 H new ATOM 1077 N ASP A 69 3.508 6.003 1.119 1.00 0.00 N ATOM 1078 CA ASP A 69 2.526 5.772 0.067 1.00 0.00 C ATOM 1079 C ASP A 69 1.129 5.555 0.639 1.00 0.00 C ATOM 1080 O ASP A 69 0.168 6.184 0.195 1.00 0.00 O ATOM 1081 CB ASP A 69 2.936 4.571 -0.792 1.00 0.00 C ATOM 1082 CG ASP A 69 3.337 4.976 -2.196 1.00 0.00 C ATOM 1083 OD1 ASP A 69 2.443 5.074 -3.064 1.00 0.00 O ATOM 1084 OD2 ASP A 69 4.544 5.195 -2.429 1.00 0.00 O ATOM 0 H ASP A 69 4.212 5.270 1.207 1.00 0.00 H new ATOM 0 HA ASP A 69 2.497 6.665 -0.557 1.00 0.00 H new ATOM 0 HB2 ASP A 69 3.768 4.053 -0.314 1.00 0.00 H new ATOM 0 HB3 ASP A 69 2.108 3.864 -0.843 1.00 0.00 H new ATOM 1089 N HIS A 70 1.011 4.672 1.627 1.00 0.00 N ATOM 1090 CA HIS A 70 -0.295 4.412 2.236 1.00 0.00 C ATOM 1091 C HIS A 70 -0.689 5.567 3.142 1.00 0.00 C ATOM 1092 O HIS A 70 -1.869 5.883 3.291 1.00 0.00 O ATOM 1093 CB HIS A 70 -0.329 3.100 3.037 1.00 0.00 C ATOM 1094 CG HIS A 70 0.873 2.225 2.876 1.00 0.00 C ATOM 1095 ND1 HIS A 70 1.879 2.165 3.812 1.00 0.00 N ATOM 1096 CD2 HIS A 70 1.215 1.353 1.899 1.00 0.00 C ATOM 1097 CE1 HIS A 70 2.789 1.294 3.421 1.00 0.00 C ATOM 1098 NE2 HIS A 70 2.411 0.785 2.261 1.00 0.00 N ATOM 0 H HIS A 70 1.784 4.134 2.018 1.00 0.00 H new ATOM 0 HA HIS A 70 -1.008 4.314 1.417 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.444 3.341 4.094 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -1.213 2.535 2.741 1.00 0.00 H new ATOM 0 HD1 HIS A 70 1.916 2.709 4.674 1.00 0.00 H new ATOM 0 HD2 HIS A 70 0.652 1.143 1.002 1.00 0.00 H new ATOM 0 HE1 HIS A 70 3.691 1.040 3.958 1.00 0.00 H new ATOM 1107 N TRP A 71 0.311 6.196 3.745 1.00 0.00 N ATOM 1108 CA TRP A 71 0.076 7.317 4.638 1.00 0.00 C ATOM 1109 C TRP A 71 -0.251 8.583 3.849 1.00 0.00 C ATOM 1110 O TRP A 71 -1.002 9.439 4.319 1.00 0.00 O ATOM 1111 CB TRP A 71 1.294 7.542 5.534 1.00 0.00 C ATOM 1112 CG TRP A 71 0.935 8.077 6.886 1.00 0.00 C ATOM 1113 CD1 TRP A 71 0.675 7.349 8.012 1.00 0.00 C ATOM 1114 CD2 TRP A 71 0.787 9.452 7.254 1.00 0.00 C ATOM 1115 NE1 TRP A 71 0.374 8.188 9.058 1.00 0.00 N ATOM 1116 CE2 TRP A 71 0.437 9.484 8.618 1.00 0.00 C ATOM 1117 CE3 TRP A 71 0.917 10.661 6.564 1.00 0.00 C ATOM 1118 CZ2 TRP A 71 0.217 10.677 9.302 1.00 0.00 C ATOM 1119 CZ3 TRP A 71 0.699 11.844 7.245 1.00 0.00 C ATOM 1120 CH2 TRP A 71 0.352 11.844 8.602 1.00 0.00 C ATOM 0 H TRP A 71 1.293 5.947 3.630 1.00 0.00 H new ATOM 0 HA TRP A 71 -0.782 7.081 5.267 1.00 0.00 H new ATOM 0 HB2 TRP A 71 1.830 6.600 5.653 1.00 0.00 H new ATOM 0 HB3 TRP A 71 1.976 8.237 5.044 1.00 0.00 H new ATOM 0 HD1 TRP A 71 0.702 6.271 8.072 1.00 0.00 H new ATOM 0 HE1 TRP A 71 0.142 7.894 10.007 1.00 0.00 H new ATOM 0 HE3 TRP A 71 1.183 10.670 5.517 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -0.051 10.680 10.348 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 0.798 12.784 6.722 1.00 0.00 H new ATOM 0 HH2 TRP A 71 0.188 12.785 9.106 1.00 0.00 H new ATOM 1131 N ARG A 72 0.306 8.693 2.644 1.00 0.00 N ATOM 1132 CA ARG A 72 0.055 9.854 1.798 1.00 0.00 C ATOM 1133 C ARG A 72 -1.330 9.766 1.170 1.00 0.00 C ATOM 1134 O ARG A 72 -2.035 10.768 1.047 1.00 0.00 O ATOM 1135 CB ARG A 72 1.120 9.965 0.706 1.00 0.00 C ATOM 1136 CG ARG A 72 0.933 11.166 -0.209 1.00 0.00 C ATOM 1137 CD ARG A 72 1.427 10.879 -1.619 1.00 0.00 C ATOM 1138 NE ARG A 72 2.450 11.832 -2.044 1.00 0.00 N ATOM 1139 CZ ARG A 72 3.713 11.801 -1.625 1.00 0.00 C ATOM 1140 NH1 ARG A 72 4.112 10.869 -0.767 1.00 0.00 N ATOM 1141 NH2 ARG A 72 4.578 12.704 -2.061 1.00 0.00 N ATOM 0 H ARG A 72 0.929 7.997 2.236 1.00 0.00 H new ATOM 0 HA ARG A 72 0.102 10.747 2.422 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.103 10.025 1.174 1.00 0.00 H new ATOM 0 HB3 ARG A 72 1.108 9.056 0.105 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -0.122 11.439 -0.241 1.00 0.00 H new ATOM 0 HG3 ARG A 72 1.471 12.022 0.198 1.00 0.00 H new ATOM 0 HD2 ARG A 72 1.832 9.868 -1.663 1.00 0.00 H new ATOM 0 HD3 ARG A 72 0.587 10.916 -2.312 1.00 0.00 H new ATOM 0 HE ARG A 72 2.180 12.564 -2.701 1.00 0.00 H new ATOM 0 HH11 ARG A 72 3.449 10.172 -0.426 1.00 0.00 H new ATOM 0 HH12 ARG A 72 5.081 10.850 -0.449 1.00 0.00 H new ATOM 0 HH21 ARG A 72 4.276 13.424 -2.718 1.00 0.00 H new ATOM 0 HH22 ARG A 72 5.546 12.680 -1.740 1.00 0.00 H new ATOM 1155 N GLY A 73 -1.714 8.556 0.779 1.00 0.00 N ATOM 1156 CA GLY A 73 -3.016 8.350 0.174 1.00 0.00 C ATOM 1157 C GLY A 73 -4.140 8.457 1.186 1.00 0.00 C ATOM 1158 O GLY A 73 -5.230 8.929 0.866 1.00 0.00 O ATOM 0 H GLY A 73 -1.146 7.714 0.870 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -3.169 9.086 -0.615 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -3.045 7.367 -0.296 1.00 0.00 H new ATOM 1162 N THR A 74 -3.869 8.022 2.412 1.00 0.00 N ATOM 1163 CA THR A 74 -4.862 8.074 3.478 1.00 0.00 C ATOM 1164 C THR A 74 -5.093 9.513 3.929 1.00 0.00 C ATOM 1165 O THR A 74 -6.230 9.929 4.149 1.00 0.00 O ATOM 1166 CB THR A 74 -4.414 7.218 4.665 1.00 0.00 C ATOM 1167 OG1 THR A 74 -3.028 7.382 4.906 1.00 0.00 O ATOM 1168 CG2 THR A 74 -4.676 5.741 4.470 1.00 0.00 C ATOM 0 H THR A 74 -2.970 7.630 2.692 1.00 0.00 H new ATOM 0 HA THR A 74 -5.800 7.677 3.090 1.00 0.00 H new ATOM 0 HB THR A 74 -5.005 7.566 5.512 1.00 0.00 H new ATOM 0 HG1 THR A 74 -2.543 6.598 4.574 1.00 0.00 H new ATOM 0 HG21 THR A 74 -4.335 5.192 5.348 1.00 0.00 H new ATOM 0 HG22 THR A 74 -5.745 5.576 4.331 1.00 0.00 H new ATOM 0 HG23 THR A 74 -4.138 5.389 3.590 1.00 0.00 H new ATOM 1176 N LEU A 75 -4.006 10.267 4.060 1.00 0.00 N ATOM 1177 CA LEU A 75 -4.093 11.661 4.481 1.00 0.00 C ATOM 1178 C LEU A 75 -4.240 12.594 3.279 1.00 0.00 C ATOM 1179 O LEU A 75 -4.150 13.815 3.418 1.00 0.00 O ATOM 1180 CB LEU A 75 -2.854 12.048 5.291 1.00 0.00 C ATOM 1181 CG LEU A 75 -3.047 13.231 6.244 1.00 0.00 C ATOM 1182 CD1 LEU A 75 -3.120 12.751 7.686 1.00 0.00 C ATOM 1183 CD2 LEU A 75 -1.925 14.244 6.074 1.00 0.00 C ATOM 0 H LEU A 75 -3.057 9.937 3.881 1.00 0.00 H new ATOM 0 HA LEU A 75 -4.979 11.767 5.106 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -2.533 11.183 5.871 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -2.046 12.286 4.599 1.00 0.00 H new ATOM 0 HG LEU A 75 -3.990 13.719 5.997 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -3.257 13.606 8.348 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -3.960 12.066 7.799 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -2.195 12.236 7.945 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -2.080 15.077 6.760 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -0.969 13.768 6.292 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -1.921 14.614 5.049 1.00 0.00 H new