USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 442 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 Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.129 USER MOD Single : A 27 GLN : amide:sc= -0.225 K(o=-0.23,f=-2!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.0422 K(o=-0.042,f=-1.2) USER MOD Single : A 44 SER OG : rot -118:sc= 1.31 USER MOD Single : A 58 MET CE :methyl -160:sc= -4.4! (180deg=-5.35!) USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.537 USER MOD Single : A 64 THR OG1 : rot 82:sc= 0.346 USER MOD Single : A 73 ASN : amide:sc= 0 X(o=0,f=-0.085) USER MOD Single : A 74 ASN : amide:sc= -1.04 X(o=-1,f=-1.5) USER MOD Single : A 75 THR OG1 : rot 180:sc= -0.0081 USER MOD Single : A 80 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 86 MET CE :methyl 180:sc= -1.42 (180deg=-1.42) USER MOD Single : A 88 TYR OH : rot 180:sc= 0 USER MOD Single : A 89 SER OG : rot 68:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 350 N LYS A 25 -5.703 3.832 1.730 1.00 0.00 N ATOM 351 CA LYS A 25 -4.461 4.502 1.367 1.00 0.00 C ATOM 352 C LYS A 25 -4.091 5.555 2.407 1.00 0.00 C ATOM 353 O LYS A 25 -2.918 5.884 2.581 1.00 0.00 O ATOM 354 CB LYS A 25 -4.592 5.153 -0.011 1.00 0.00 C ATOM 355 CG LYS A 25 -3.266 5.318 -0.736 1.00 0.00 C ATOM 356 CD LYS A 25 -3.258 6.564 -1.607 1.00 0.00 C ATOM 357 CE LYS A 25 -2.627 7.743 -0.886 1.00 0.00 C ATOM 358 NZ LYS A 25 -2.271 8.842 -1.825 1.00 0.00 N ATOM 0 HA LYS A 25 -3.668 3.754 1.333 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.260 4.550 -0.626 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.059 6.131 0.102 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.457 5.377 -0.008 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.076 4.440 -1.353 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.709 6.363 -2.527 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.279 6.816 -1.894 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.318 8.119 -0.132 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.732 7.410 -0.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.843 9.627 -1.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.592 8.490 -2.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.129 9.177 -2.308 1.00 0.00 H new ATOM 372 N THR A 26 -5.100 6.080 3.096 1.00 0.00 N ATOM 373 CA THR A 26 -4.882 7.094 4.120 1.00 0.00 C ATOM 374 C THR A 26 -4.089 6.522 5.286 1.00 0.00 C ATOM 375 O THR A 26 -3.343 7.238 5.951 1.00 0.00 O ATOM 376 CB THR A 26 -6.209 7.681 4.604 1.00 0.00 C ATOM 377 OG1 THR A 26 -7.304 7.035 3.979 1.00 0.00 O ATOM 378 CG2 THR A 26 -6.334 9.164 4.327 1.00 0.00 C ATOM 0 H THR A 26 -6.077 5.819 2.963 1.00 0.00 H new ATOM 0 HA THR A 26 -4.300 7.901 3.674 1.00 0.00 H new ATOM 0 HB THR A 26 -6.223 7.521 5.682 1.00 0.00 H new ATOM 0 HG1 THR A 26 -8.143 7.424 4.304 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.296 9.523 4.693 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.531 9.698 4.835 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.265 9.341 3.254 1.00 0.00 H new ATOM 386 N GLN A 27 -4.230 5.222 5.518 1.00 0.00 N ATOM 387 CA GLN A 27 -3.492 4.568 6.592 1.00 0.00 C ATOM 388 C GLN A 27 -1.991 4.729 6.357 1.00 0.00 C ATOM 389 O GLN A 27 -1.191 4.674 7.291 1.00 0.00 O ATOM 390 CB GLN A 27 -3.857 3.084 6.667 1.00 0.00 C ATOM 391 CG GLN A 27 -3.889 2.537 8.084 1.00 0.00 C ATOM 392 CD GLN A 27 -4.754 1.297 8.210 1.00 0.00 C ATOM 393 OE1 GLN A 27 -5.613 1.038 7.367 1.00 0.00 O ATOM 394 NE2 GLN A 27 -4.528 0.523 9.266 1.00 0.00 N ATOM 0 H GLN A 27 -4.842 4.605 4.983 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.760 5.036 7.539 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.834 2.935 6.207 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.138 2.511 6.081 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.873 2.301 8.402 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.263 3.307 8.759 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.805 0.777 9.939 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.077 -0.325 9.403 1.00 0.00 H new ATOM 403 N LEU A 28 -1.628 4.939 5.092 1.00 0.00 N ATOM 404 CA LEU A 28 -0.235 5.120 4.700 1.00 0.00 C ATOM 405 C LEU A 28 0.182 6.579 4.789 1.00 0.00 C ATOM 406 O LEU A 28 1.361 6.920 4.698 1.00 0.00 O ATOM 407 CB LEU A 28 -0.034 4.615 3.279 1.00 0.00 C ATOM 408 CG LEU A 28 1.418 4.589 2.794 1.00 0.00 C ATOM 409 CD1 LEU A 28 1.684 3.344 1.963 1.00 0.00 C ATOM 410 CD2 LEU A 28 1.733 5.844 1.995 1.00 0.00 C ATOM 0 H LEU A 28 -2.288 4.988 4.316 1.00 0.00 H new ATOM 0 HA LEU A 28 0.388 4.548 5.388 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.442 3.607 3.208 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.615 5.242 2.602 1.00 0.00 H new ATOM 0 HG LEU A 28 2.072 4.562 3.666 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.721 3.345 1.628 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.499 2.456 2.568 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.023 3.337 1.096 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.769 5.810 1.658 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.071 5.901 1.131 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.585 6.722 2.623 1.00 0.00 H new ATOM 422 N ILE A 29 -0.809 7.422 4.963 1.00 0.00 N ATOM 423 CA ILE A 29 -0.605 8.868 5.068 1.00 0.00 C ATOM 424 C ILE A 29 0.172 9.242 6.309 1.00 0.00 C ATOM 425 O ILE A 29 0.678 10.354 6.452 1.00 0.00 O ATOM 426 CB ILE A 29 -1.947 9.609 5.069 1.00 0.00 C ATOM 427 CG1 ILE A 29 -2.678 9.374 3.753 1.00 0.00 C ATOM 428 CG2 ILE A 29 -1.757 11.100 5.333 1.00 0.00 C ATOM 429 CD1 ILE A 29 -2.165 10.201 2.603 1.00 0.00 C ATOM 0 H ILE A 29 -1.785 7.135 5.037 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.023 9.167 4.196 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.557 9.211 5.880 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.599 8.319 3.490 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.737 9.589 3.896 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.727 11.597 5.327 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.283 11.240 6.305 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.125 11.529 4.556 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.740 9.972 1.706 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.270 11.260 2.841 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.114 9.970 2.429 1.00 0.00 H new ATOM 441 N GLU A 30 0.255 8.287 7.182 1.00 0.00 N ATOM 442 CA GLU A 30 0.970 8.438 8.443 1.00 0.00 C ATOM 443 C GLU A 30 2.474 8.315 8.252 1.00 0.00 C ATOM 444 O GLU A 30 3.247 8.373 9.208 1.00 0.00 O ATOM 445 CB GLU A 30 0.476 7.421 9.475 1.00 0.00 C ATOM 446 CG GLU A 30 -0.673 7.931 10.329 1.00 0.00 C ATOM 447 CD GLU A 30 -0.229 8.352 11.716 1.00 0.00 C ATOM 448 OE1 GLU A 30 0.355 7.511 12.433 1.00 0.00 O ATOM 449 OE2 GLU A 30 -0.464 9.521 12.085 1.00 0.00 O ATOM 0 H GLU A 30 -0.169 7.368 7.053 1.00 0.00 H new ATOM 0 HA GLU A 30 0.763 9.441 8.817 1.00 0.00 H new ATOM 0 HB2 GLU A 30 0.159 6.515 8.958 1.00 0.00 H new ATOM 0 HB3 GLU A 30 1.306 7.143 10.125 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.143 8.778 9.830 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.430 7.152 10.415 1.00 0.00 H new ATOM 456 N ALA A 31 2.870 8.146 7.008 1.00 0.00 N ATOM 457 CA ALA A 31 4.277 8.012 6.654 1.00 0.00 C ATOM 458 C ALA A 31 4.883 9.362 6.283 1.00 0.00 C ATOM 459 O ALA A 31 6.081 9.585 6.458 1.00 0.00 O ATOM 460 CB ALA A 31 4.441 7.025 5.509 1.00 0.00 C ATOM 0 H ALA A 31 2.233 8.097 6.213 1.00 0.00 H new ATOM 0 HA ALA A 31 4.810 7.633 7.526 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.497 6.935 5.255 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.056 6.051 5.810 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.888 7.381 4.640 1.00 0.00 H new ATOM 466 N PHE A 32 4.048 10.260 5.767 1.00 0.00 N ATOM 467 CA PHE A 32 4.501 11.588 5.369 1.00 0.00 C ATOM 468 C PHE A 32 5.167 12.312 6.535 1.00 0.00 C ATOM 469 O PHE A 32 6.050 13.148 6.337 1.00 0.00 O ATOM 470 CB PHE A 32 3.326 12.415 4.846 1.00 0.00 C ATOM 471 CG PHE A 32 2.904 12.046 3.452 1.00 0.00 C ATOM 472 CD1 PHE A 32 3.845 11.901 2.446 1.00 0.00 C ATOM 473 CD2 PHE A 32 1.567 11.845 3.149 1.00 0.00 C ATOM 474 CE1 PHE A 32 3.461 11.562 1.162 1.00 0.00 C ATOM 475 CE2 PHE A 32 1.178 11.506 1.867 1.00 0.00 C ATOM 476 CZ PHE A 32 2.125 11.363 0.873 1.00 0.00 C ATOM 0 H PHE A 32 3.054 10.091 5.615 1.00 0.00 H new ATOM 0 HA PHE A 32 5.236 11.468 4.573 1.00 0.00 H new ATOM 0 HB2 PHE A 32 2.477 12.291 5.518 1.00 0.00 H new ATOM 0 HB3 PHE A 32 3.597 13.470 4.867 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.891 12.055 2.667 1.00 0.00 H new ATOM 0 HD2 PHE A 32 0.821 11.954 3.923 1.00 0.00 H new ATOM 0 HE1 PHE A 32 4.204 11.453 0.386 1.00 0.00 H new ATOM 0 HE2 PHE A 32 0.133 11.353 1.643 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.822 11.096 -0.129 1.00 0.00 H new ATOM 486 N TYR A 33 4.741 11.987 7.751 1.00 0.00 N ATOM 487 CA TYR A 33 5.298 12.607 8.948 1.00 0.00 C ATOM 488 C TYR A 33 6.355 11.710 9.584 1.00 0.00 C ATOM 489 O TYR A 33 6.543 11.722 10.801 1.00 0.00 O ATOM 490 CB TYR A 33 4.188 12.902 9.958 1.00 0.00 C ATOM 491 CG TYR A 33 3.015 13.653 9.367 1.00 0.00 C ATOM 492 CD1 TYR A 33 2.087 13.006 8.560 1.00 0.00 C ATOM 493 CD2 TYR A 33 2.836 15.008 9.615 1.00 0.00 C ATOM 494 CE1 TYR A 33 1.015 13.689 8.018 1.00 0.00 C ATOM 495 CE2 TYR A 33 1.766 15.697 9.078 1.00 0.00 C ATOM 496 CZ TYR A 33 0.858 15.033 8.279 1.00 0.00 C ATOM 497 OH TYR A 33 -0.209 15.715 7.742 1.00 0.00 O ATOM 0 H TYR A 33 4.012 11.298 7.934 1.00 0.00 H new ATOM 0 HA TYR A 33 5.772 13.544 8.655 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.832 11.962 10.379 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.603 13.483 10.782 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.205 11.953 8.353 1.00 0.00 H new ATOM 0 HD2 TYR A 33 3.546 15.532 10.238 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.303 13.172 7.392 1.00 0.00 H new ATOM 0 HE2 TYR A 33 1.641 16.750 9.282 1.00 0.00 H new ATOM 0 HH TYR A 33 -0.173 16.653 8.024 1.00 0.00 H new ATOM 507 N ASN A 34 7.043 10.932 8.754 1.00 0.00 N ATOM 508 CA ASN A 34 8.082 10.028 9.237 1.00 0.00 C ATOM 509 C ASN A 34 8.744 9.291 8.077 1.00 0.00 C ATOM 510 O ASN A 34 8.781 8.061 8.048 1.00 0.00 O ATOM 511 CB ASN A 34 7.493 9.024 10.230 1.00 0.00 C ATOM 512 CG ASN A 34 8.506 8.566 11.261 1.00 0.00 C ATOM 513 OD1 ASN A 34 8.920 7.407 11.269 1.00 0.00 O ATOM 514 ND2 ASN A 34 8.910 9.478 12.137 1.00 0.00 N ATOM 0 H ASN A 34 6.900 10.909 7.744 1.00 0.00 H new ATOM 0 HA ASN A 34 8.841 10.624 9.744 1.00 0.00 H new ATOM 0 HB2 ASN A 34 6.642 9.477 10.738 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.116 8.158 9.686 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.591 9.229 12.855 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.540 10.427 12.092 1.00 0.00 H new ATOM 612 N PHE A 42 14.718 6.889 -2.764 1.00 0.00 N ATOM 613 CA PHE A 42 15.118 5.499 -2.589 1.00 0.00 C ATOM 614 C PHE A 42 15.298 5.166 -1.111 1.00 0.00 C ATOM 615 O PHE A 42 16.072 5.815 -0.408 1.00 0.00 O ATOM 616 CB PHE A 42 16.416 5.218 -3.347 1.00 0.00 C ATOM 617 CG PHE A 42 16.228 5.087 -4.832 1.00 0.00 C ATOM 618 CD1 PHE A 42 15.496 4.035 -5.360 1.00 0.00 C ATOM 619 CD2 PHE A 42 16.780 6.017 -5.699 1.00 0.00 C ATOM 620 CE1 PHE A 42 15.320 3.913 -6.726 1.00 0.00 C ATOM 621 CE2 PHE A 42 16.609 5.898 -7.065 1.00 0.00 C ATOM 622 CZ PHE A 42 15.878 4.845 -7.579 1.00 0.00 C ATOM 0 HA PHE A 42 14.326 4.868 -2.993 1.00 0.00 H new ATOM 0 HB2 PHE A 42 17.125 6.022 -3.148 1.00 0.00 H new ATOM 0 HB3 PHE A 42 16.860 4.300 -2.963 1.00 0.00 H new ATOM 0 HD1 PHE A 42 15.059 3.303 -4.697 1.00 0.00 H new ATOM 0 HD2 PHE A 42 17.350 6.844 -5.302 1.00 0.00 H new ATOM 0 HE1 PHE A 42 14.747 3.090 -7.126 1.00 0.00 H new ATOM 0 HE2 PHE A 42 17.047 6.628 -7.730 1.00 0.00 H new ATOM 0 HZ PHE A 42 15.743 4.750 -8.646 1.00 0.00 H new ATOM 632 N VAL A 43 14.579 4.148 -0.647 1.00 0.00 N ATOM 633 CA VAL A 43 14.659 3.728 0.745 1.00 0.00 C ATOM 634 C VAL A 43 14.898 2.224 0.849 1.00 0.00 C ATOM 635 O VAL A 43 14.133 1.425 0.309 1.00 0.00 O ATOM 636 CB VAL A 43 13.374 4.090 1.518 1.00 0.00 C ATOM 637 CG1 VAL A 43 12.165 3.410 0.897 1.00 0.00 C ATOM 638 CG2 VAL A 43 13.509 3.720 2.989 1.00 0.00 C ATOM 0 H VAL A 43 13.935 3.600 -1.216 1.00 0.00 H new ATOM 0 HA VAL A 43 15.500 4.260 1.190 1.00 0.00 H new ATOM 0 HB VAL A 43 13.227 5.168 1.452 1.00 0.00 H new ATOM 0 HG11 VAL A 43 11.269 3.678 1.457 1.00 0.00 H new ATOM 0 HG12 VAL A 43 12.057 3.734 -0.138 1.00 0.00 H new ATOM 0 HG13 VAL A 43 12.301 2.329 0.926 1.00 0.00 H new ATOM 0 HG21 VAL A 43 12.592 3.984 3.516 1.00 0.00 H new ATOM 0 HG22 VAL A 43 13.685 2.648 3.080 1.00 0.00 H new ATOM 0 HG23 VAL A 43 14.347 4.263 3.425 1.00 0.00 H new ATOM 648 N SER A 44 15.966 1.847 1.544 1.00 0.00 N ATOM 649 CA SER A 44 16.305 0.441 1.717 1.00 0.00 C ATOM 650 C SER A 44 15.379 -0.222 2.730 1.00 0.00 C ATOM 651 O SER A 44 14.739 0.454 3.537 1.00 0.00 O ATOM 652 CB SER A 44 17.760 0.297 2.169 1.00 0.00 C ATOM 653 OG SER A 44 18.567 1.331 1.630 1.00 0.00 O ATOM 0 H SER A 44 16.611 2.496 1.996 1.00 0.00 H new ATOM 0 HA SER A 44 16.179 -0.057 0.756 1.00 0.00 H new ATOM 0 HB2 SER A 44 17.810 0.322 3.258 1.00 0.00 H new ATOM 0 HB3 SER A 44 18.147 -0.672 1.855 1.00 0.00 H new ATOM 0 HG SER A 44 19.254 0.941 1.050 1.00 0.00 H new ATOM 659 N VAL A 45 15.313 -1.548 2.684 1.00 0.00 N ATOM 660 CA VAL A 45 14.468 -2.304 3.598 1.00 0.00 C ATOM 661 C VAL A 45 14.935 -2.129 5.039 1.00 0.00 C ATOM 662 O VAL A 45 14.144 -1.808 5.925 1.00 0.00 O ATOM 663 CB VAL A 45 14.468 -3.806 3.252 1.00 0.00 C ATOM 664 CG1 VAL A 45 13.515 -4.568 4.158 1.00 0.00 C ATOM 665 CG2 VAL A 45 14.109 -4.022 1.792 1.00 0.00 C ATOM 0 H VAL A 45 15.836 -2.121 2.022 1.00 0.00 H new ATOM 0 HA VAL A 45 13.455 -1.915 3.492 1.00 0.00 H new ATOM 0 HB VAL A 45 15.474 -4.192 3.416 1.00 0.00 H new ATOM 0 HG11 VAL A 45 13.531 -5.626 3.896 1.00 0.00 H new ATOM 0 HG12 VAL A 45 13.825 -4.447 5.196 1.00 0.00 H new ATOM 0 HG13 VAL A 45 12.505 -4.179 4.033 1.00 0.00 H new ATOM 0 HG21 VAL A 45 14.115 -5.089 1.570 1.00 0.00 H new ATOM 0 HG22 VAL A 45 13.116 -3.617 1.598 1.00 0.00 H new ATOM 0 HG23 VAL A 45 14.838 -3.516 1.159 1.00 0.00 H new ATOM 675 N GLU A 46 16.226 -2.347 5.262 1.00 0.00 N ATOM 676 CA GLU A 46 16.808 -2.216 6.595 1.00 0.00 C ATOM 677 C GLU A 46 16.435 -0.878 7.224 1.00 0.00 C ATOM 678 O GLU A 46 16.291 -0.770 8.441 1.00 0.00 O ATOM 679 CB GLU A 46 18.329 -2.358 6.523 1.00 0.00 C ATOM 680 CG GLU A 46 18.794 -3.505 5.641 1.00 0.00 C ATOM 681 CD GLU A 46 20.243 -3.882 5.889 1.00 0.00 C ATOM 682 OE1 GLU A 46 20.515 -4.560 6.901 1.00 0.00 O ATOM 683 OE2 GLU A 46 21.103 -3.497 5.070 1.00 0.00 O ATOM 0 H GLU A 46 16.891 -2.616 4.537 1.00 0.00 H new ATOM 0 HA GLU A 46 16.406 -3.012 7.222 1.00 0.00 H new ATOM 0 HB2 GLU A 46 18.755 -1.427 6.148 1.00 0.00 H new ATOM 0 HB3 GLU A 46 18.720 -2.504 7.530 1.00 0.00 H new ATOM 0 HG2 GLU A 46 18.161 -4.374 5.818 1.00 0.00 H new ATOM 0 HG3 GLU A 46 18.669 -3.227 4.594 1.00 0.00 H new ATOM 690 N GLU A 47 16.270 0.137 6.382 1.00 0.00 N ATOM 691 CA GLU A 47 15.903 1.468 6.850 1.00 0.00 C ATOM 692 C GLU A 47 14.385 1.614 6.911 1.00 0.00 C ATOM 693 O GLU A 47 13.856 2.372 7.722 1.00 0.00 O ATOM 694 CB GLU A 47 16.494 2.538 5.931 1.00 0.00 C ATOM 695 CG GLU A 47 16.781 3.854 6.635 1.00 0.00 C ATOM 696 CD GLU A 47 17.291 4.923 5.687 1.00 0.00 C ATOM 697 OE1 GLU A 47 17.785 4.563 4.598 1.00 0.00 O ATOM 698 OE2 GLU A 47 17.195 6.118 6.035 1.00 0.00 O ATOM 0 H GLU A 47 16.385 0.063 5.371 1.00 0.00 H new ATOM 0 HA GLU A 47 16.308 1.602 7.853 1.00 0.00 H new ATOM 0 HB2 GLU A 47 17.419 2.160 5.495 1.00 0.00 H new ATOM 0 HB3 GLU A 47 15.804 2.719 5.107 1.00 0.00 H new ATOM 0 HG2 GLU A 47 15.872 4.208 7.121 1.00 0.00 H new ATOM 0 HG3 GLU A 47 17.518 3.688 7.421 1.00 0.00 H new ATOM 705 N PHE A 48 13.695 0.877 6.046 1.00 0.00 N ATOM 706 CA PHE A 48 12.239 0.917 5.996 1.00 0.00 C ATOM 707 C PHE A 48 11.634 0.302 7.254 1.00 0.00 C ATOM 708 O PHE A 48 10.649 0.806 7.792 1.00 0.00 O ATOM 709 CB PHE A 48 11.736 0.174 4.755 1.00 0.00 C ATOM 710 CG PHE A 48 10.745 0.956 3.941 1.00 0.00 C ATOM 711 CD1 PHE A 48 9.750 1.697 4.559 1.00 0.00 C ATOM 712 CD2 PHE A 48 10.810 0.950 2.557 1.00 0.00 C ATOM 713 CE1 PHE A 48 8.837 2.417 3.811 1.00 0.00 C ATOM 714 CE2 PHE A 48 9.900 1.666 1.804 1.00 0.00 C ATOM 715 CZ PHE A 48 8.912 2.401 2.432 1.00 0.00 C ATOM 0 H PHE A 48 14.122 0.244 5.370 1.00 0.00 H new ATOM 0 HA PHE A 48 11.927 1.960 5.941 1.00 0.00 H new ATOM 0 HB2 PHE A 48 12.588 -0.081 4.125 1.00 0.00 H new ATOM 0 HB3 PHE A 48 11.277 -0.764 5.066 1.00 0.00 H new ATOM 0 HD1 PHE A 48 9.687 1.712 5.637 1.00 0.00 H new ATOM 0 HD2 PHE A 48 11.581 0.379 2.061 1.00 0.00 H new ATOM 0 HE1 PHE A 48 8.066 2.991 4.304 1.00 0.00 H new ATOM 0 HE2 PHE A 48 9.960 1.652 0.726 1.00 0.00 H new ATOM 0 HZ PHE A 48 8.200 2.962 1.845 1.00 0.00 H new ATOM 725 N ARG A 49 12.232 -0.791 7.719 1.00 0.00 N ATOM 726 CA ARG A 49 11.754 -1.476 8.914 1.00 0.00 C ATOM 727 C ARG A 49 11.727 -0.529 10.109 1.00 0.00 C ATOM 728 O ARG A 49 10.731 -0.450 10.828 1.00 0.00 O ATOM 729 CB ARG A 49 12.640 -2.683 9.225 1.00 0.00 C ATOM 730 CG ARG A 49 12.401 -3.869 8.304 1.00 0.00 C ATOM 731 CD ARG A 49 13.698 -4.595 7.980 1.00 0.00 C ATOM 732 NE ARG A 49 14.513 -4.817 9.173 1.00 0.00 N ATOM 733 CZ ARG A 49 14.285 -5.784 10.058 1.00 0.00 C ATOM 734 NH1 ARG A 49 13.268 -6.620 9.890 1.00 0.00 N ATOM 735 NH2 ARG A 49 15.075 -5.916 11.114 1.00 0.00 N ATOM 0 H ARG A 49 13.049 -1.221 7.285 1.00 0.00 H new ATOM 0 HA ARG A 49 10.738 -1.821 8.723 1.00 0.00 H new ATOM 0 HB2 ARG A 49 13.686 -2.383 9.153 1.00 0.00 H new ATOM 0 HB3 ARG A 49 12.467 -2.994 10.255 1.00 0.00 H new ATOM 0 HG2 ARG A 49 11.703 -4.562 8.775 1.00 0.00 H new ATOM 0 HG3 ARG A 49 11.935 -3.525 7.381 1.00 0.00 H new ATOM 0 HD2 ARG A 49 13.470 -5.553 7.513 1.00 0.00 H new ATOM 0 HD3 ARG A 49 14.267 -4.014 7.255 1.00 0.00 H new ATOM 0 HE ARG A 49 15.303 -4.194 9.337 1.00 0.00 H new ATOM 0 HH11 ARG A 49 12.657 -6.523 9.079 1.00 0.00 H new ATOM 0 HH12 ARG A 49 13.098 -7.360 10.572 1.00 0.00 H new ATOM 0 HH21 ARG A 49 15.858 -5.276 11.248 1.00 0.00 H new ATOM 0 HH22 ARG A 49 14.900 -6.657 11.792 1.00 0.00 H new ATOM 749 N GLY A 50 12.825 0.191 10.313 1.00 0.00 N ATOM 750 CA GLY A 50 12.904 1.126 11.420 1.00 0.00 C ATOM 751 C GLY A 50 11.803 2.168 11.373 1.00 0.00 C ATOM 752 O GLY A 50 11.389 2.691 12.406 1.00 0.00 O ATOM 0 H GLY A 50 13.662 0.144 9.731 1.00 0.00 H new ATOM 0 HA2 GLY A 50 12.843 0.578 12.360 1.00 0.00 H new ATOM 0 HA3 GLY A 50 13.873 1.624 11.404 1.00 0.00 H new ATOM 756 N ILE A 51 11.329 2.467 10.167 1.00 0.00 N ATOM 757 CA ILE A 51 10.270 3.450 9.984 1.00 0.00 C ATOM 758 C ILE A 51 8.896 2.801 10.127 1.00 0.00 C ATOM 759 O ILE A 51 7.999 3.355 10.764 1.00 0.00 O ATOM 760 CB ILE A 51 10.364 4.127 8.603 1.00 0.00 C ATOM 761 CG1 ILE A 51 11.781 4.652 8.363 1.00 0.00 C ATOM 762 CG2 ILE A 51 9.350 5.257 8.496 1.00 0.00 C ATOM 763 CD1 ILE A 51 12.130 4.796 6.898 1.00 0.00 C ATOM 0 H ILE A 51 11.663 2.041 9.302 1.00 0.00 H new ATOM 0 HA ILE A 51 10.398 4.206 10.759 1.00 0.00 H new ATOM 0 HB ILE A 51 10.136 3.387 7.836 1.00 0.00 H new ATOM 0 HG12 ILE A 51 11.889 5.621 8.851 1.00 0.00 H new ATOM 0 HG13 ILE A 51 12.495 3.976 8.834 1.00 0.00 H new ATOM 0 HG21 ILE A 51 9.429 5.725 7.515 1.00 0.00 H new ATOM 0 HG22 ILE A 51 8.345 4.857 8.627 1.00 0.00 H new ATOM 0 HG23 ILE A 51 9.549 5.999 9.269 1.00 0.00 H new ATOM 0 HD11 ILE A 51 13.148 5.173 6.802 1.00 0.00 H new ATOM 0 HD12 ILE A 51 12.054 3.825 6.409 1.00 0.00 H new ATOM 0 HD13 ILE A 51 11.439 5.495 6.426 1.00 0.00 H new ATOM 775 N ILE A 52 8.740 1.624 9.532 1.00 0.00 N ATOM 776 CA ILE A 52 7.479 0.896 9.591 1.00 0.00 C ATOM 777 C ILE A 52 7.198 0.401 11.008 1.00 0.00 C ATOM 778 O ILE A 52 6.043 0.270 11.411 1.00 0.00 O ATOM 779 CB ILE A 52 7.477 -0.302 8.618 1.00 0.00 C ATOM 780 CG1 ILE A 52 7.586 0.189 7.174 1.00 0.00 C ATOM 781 CG2 ILE A 52 6.222 -1.144 8.800 1.00 0.00 C ATOM 782 CD1 ILE A 52 6.380 0.983 6.718 1.00 0.00 C ATOM 0 H ILE A 52 9.473 1.153 9.002 1.00 0.00 H new ATOM 0 HA ILE A 52 6.693 1.590 9.294 1.00 0.00 H new ATOM 0 HB ILE A 52 8.341 -0.928 8.841 1.00 0.00 H new ATOM 0 HG12 ILE A 52 8.478 0.807 7.074 1.00 0.00 H new ATOM 0 HG13 ILE A 52 7.718 -0.669 6.515 1.00 0.00 H new ATOM 0 HG21 ILE A 52 6.242 -1.983 8.104 1.00 0.00 H new ATOM 0 HG22 ILE A 52 6.182 -1.521 9.822 1.00 0.00 H new ATOM 0 HG23 ILE A 52 5.342 -0.532 8.605 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.523 1.301 5.685 1.00 0.00 H new ATOM 0 HD12 ILE A 52 5.488 0.361 6.786 1.00 0.00 H new ATOM 0 HD13 ILE A 52 6.260 1.860 7.354 1.00 0.00 H new ATOM 794 N ARG A 53 8.261 0.127 11.759 1.00 0.00 N ATOM 795 CA ARG A 53 8.124 -0.354 13.130 1.00 0.00 C ATOM 796 C ARG A 53 7.207 0.559 13.938 1.00 0.00 C ATOM 797 O ARG A 53 6.214 0.112 14.511 1.00 0.00 O ATOM 798 CB ARG A 53 9.497 -0.440 13.800 1.00 0.00 C ATOM 799 CG ARG A 53 9.445 -0.961 15.228 1.00 0.00 C ATOM 800 CD ARG A 53 8.975 -2.405 15.277 1.00 0.00 C ATOM 801 NE ARG A 53 7.553 -2.509 15.595 1.00 0.00 N ATOM 802 CZ ARG A 53 6.971 -3.620 16.037 1.00 0.00 C ATOM 803 NH1 ARG A 53 7.684 -4.724 16.216 1.00 0.00 N ATOM 804 NH2 ARG A 53 5.671 -3.627 16.303 1.00 0.00 N ATOM 0 H ARG A 53 9.225 0.230 11.442 1.00 0.00 H new ATOM 0 HA ARG A 53 7.679 -1.349 13.098 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.141 -1.090 13.208 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.955 0.549 13.799 1.00 0.00 H new ATOM 0 HG2 ARG A 53 10.433 -0.883 15.681 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.774 -0.338 15.819 1.00 0.00 H new ATOM 0 HD2 ARG A 53 9.167 -2.881 14.315 1.00 0.00 H new ATOM 0 HD3 ARG A 53 9.554 -2.949 16.023 1.00 0.00 H new ATOM 0 HE ARG A 53 6.972 -1.680 15.471 1.00 0.00 H new ATOM 0 HH11 ARG A 53 8.684 -4.724 16.014 1.00 0.00 H new ATOM 0 HH12 ARG A 53 7.232 -5.573 16.555 1.00 0.00 H new ATOM 0 HH21 ARG A 53 5.118 -2.780 16.168 1.00 0.00 H new ATOM 0 HH22 ARG A 53 5.224 -4.479 16.642 1.00 0.00 H new ATOM 818 N ASP A 54 7.548 1.843 13.977 1.00 0.00 N ATOM 819 CA ASP A 54 6.756 2.824 14.711 1.00 0.00 C ATOM 820 C ASP A 54 6.068 3.803 13.759 1.00 0.00 C ATOM 821 O ASP A 54 5.588 4.854 14.182 1.00 0.00 O ATOM 822 CB ASP A 54 7.642 3.592 15.693 1.00 0.00 C ATOM 823 CG ASP A 54 7.702 2.929 17.056 1.00 0.00 C ATOM 824 OD1 ASP A 54 8.060 1.735 17.122 1.00 0.00 O ATOM 825 OD2 ASP A 54 7.389 3.606 18.059 1.00 0.00 O ATOM 0 H ASP A 54 8.368 2.229 13.509 1.00 0.00 H new ATOM 0 HA ASP A 54 5.986 2.286 15.265 1.00 0.00 H new ATOM 0 HB2 ASP A 54 8.650 3.670 15.285 1.00 0.00 H new ATOM 0 HB3 ASP A 54 7.263 4.608 15.802 1.00 0.00 H new ATOM 830 N GLY A 55 6.026 3.456 12.473 1.00 0.00 N ATOM 831 CA GLY A 55 5.397 4.324 11.496 1.00 0.00 C ATOM 832 C GLY A 55 3.990 3.882 11.143 1.00 0.00 C ATOM 833 O GLY A 55 3.018 4.351 11.738 1.00 0.00 O ATOM 0 H GLY A 55 6.415 2.593 12.094 1.00 0.00 H new ATOM 0 HA2 GLY A 55 5.367 5.342 11.885 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.004 4.347 10.591 1.00 0.00 H new ATOM 837 N LEU A 56 3.880 2.984 10.171 1.00 0.00 N ATOM 838 CA LEU A 56 2.581 2.482 9.737 1.00 0.00 C ATOM 839 C LEU A 56 2.298 1.107 10.338 1.00 0.00 C ATOM 840 O LEU A 56 3.176 0.247 10.377 1.00 0.00 O ATOM 841 CB LEU A 56 2.528 2.402 8.210 1.00 0.00 C ATOM 842 CG LEU A 56 2.591 3.750 7.488 1.00 0.00 C ATOM 843 CD1 LEU A 56 1.469 4.661 7.962 1.00 0.00 C ATOM 844 CD2 LEU A 56 3.945 4.408 7.707 1.00 0.00 C ATOM 0 H LEU A 56 4.674 2.588 9.668 1.00 0.00 H new ATOM 0 HA LEU A 56 1.817 3.176 10.087 1.00 0.00 H new ATOM 0 HB2 LEU A 56 3.356 1.783 7.865 1.00 0.00 H new ATOM 0 HB3 LEU A 56 1.608 1.894 7.920 1.00 0.00 H new ATOM 0 HG LEU A 56 2.463 3.576 6.420 1.00 0.00 H new ATOM 0 HD11 LEU A 56 1.529 5.615 7.438 1.00 0.00 H new ATOM 0 HD12 LEU A 56 0.507 4.192 7.753 1.00 0.00 H new ATOM 0 HD13 LEU A 56 1.566 4.829 9.035 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.973 5.365 7.187 1.00 0.00 H new ATOM 0 HD22 LEU A 56 4.103 4.570 8.773 1.00 0.00 H new ATOM 0 HD23 LEU A 56 4.731 3.761 7.318 1.00 0.00 H new ATOM 856 N PRO A 57 1.061 0.880 10.816 1.00 0.00 N ATOM 857 CA PRO A 57 0.673 -0.399 11.412 1.00 0.00 C ATOM 858 C PRO A 57 0.421 -1.474 10.362 1.00 0.00 C ATOM 859 O PRO A 57 -0.723 -1.832 10.084 1.00 0.00 O ATOM 860 CB PRO A 57 -0.620 -0.058 12.153 1.00 0.00 C ATOM 861 CG PRO A 57 -1.213 1.061 11.370 1.00 0.00 C ATOM 862 CD PRO A 57 -0.054 1.847 10.810 1.00 0.00 C ATOM 0 HA PRO A 57 1.454 -0.809 12.052 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -1.293 -0.915 12.193 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -0.421 0.239 13.183 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -1.848 0.682 10.570 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -1.839 1.690 12.003 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -0.265 2.209 9.804 1.00 0.00 H new ATOM 0 HD3 PRO A 57 0.170 2.720 11.422 1.00 0.00 H new ATOM 870 N MET A 58 1.500 -1.985 9.784 1.00 0.00 N ATOM 871 CA MET A 58 1.403 -3.020 8.765 1.00 0.00 C ATOM 872 C MET A 58 1.819 -4.375 9.330 1.00 0.00 C ATOM 873 O MET A 58 2.752 -4.467 10.127 1.00 0.00 O ATOM 874 CB MET A 58 2.279 -2.662 7.562 1.00 0.00 C ATOM 875 CG MET A 58 1.491 -2.432 6.282 1.00 0.00 C ATOM 876 SD MET A 58 2.458 -1.591 5.013 1.00 0.00 S ATOM 877 CE MET A 58 3.139 -2.987 4.120 1.00 0.00 C ATOM 0 H MET A 58 2.454 -1.699 10.004 1.00 0.00 H new ATOM 0 HA MET A 58 0.364 -3.085 8.441 1.00 0.00 H new ATOM 0 HB2 MET A 58 2.850 -1.763 7.794 1.00 0.00 H new ATOM 0 HB3 MET A 58 2.999 -3.463 7.396 1.00 0.00 H new ATOM 0 HG2 MET A 58 1.146 -3.391 5.895 1.00 0.00 H new ATOM 0 HG3 MET A 58 0.603 -1.842 6.508 1.00 0.00 H new ATOM 0 HE1 MET A 58 4.013 -2.665 3.553 1.00 0.00 H new ATOM 0 HE2 MET A 58 3.431 -3.764 4.827 1.00 0.00 H new ATOM 0 HE3 MET A 58 2.388 -3.382 3.436 1.00 0.00 H new ATOM 887 N THR A 59 1.122 -5.423 8.907 1.00 0.00 N ATOM 888 CA THR A 59 1.422 -6.775 9.366 1.00 0.00 C ATOM 889 C THR A 59 2.616 -7.350 8.609 1.00 0.00 C ATOM 890 O THR A 59 2.831 -7.032 7.440 1.00 0.00 O ATOM 891 CB THR A 59 0.203 -7.685 9.186 1.00 0.00 C ATOM 892 OG1 THR A 59 -0.732 -7.104 8.293 1.00 0.00 O ATOM 893 CG2 THR A 59 -0.520 -7.979 10.483 1.00 0.00 C ATOM 0 H THR A 59 0.346 -5.363 8.248 1.00 0.00 H new ATOM 0 HA THR A 59 1.672 -6.725 10.426 1.00 0.00 H new ATOM 0 HB THR A 59 0.597 -8.620 8.788 1.00 0.00 H new ATOM 0 HG1 THR A 59 -1.502 -7.702 8.191 1.00 0.00 H new ATOM 0 HG21 THR A 59 -1.373 -8.628 10.285 1.00 0.00 H new ATOM 0 HG22 THR A 59 0.161 -8.475 11.175 1.00 0.00 H new ATOM 0 HG23 THR A 59 -0.869 -7.046 10.924 1.00 0.00 H new ATOM 901 N GLU A 60 3.386 -8.203 9.283 1.00 0.00 N ATOM 902 CA GLU A 60 4.565 -8.834 8.681 1.00 0.00 C ATOM 903 C GLU A 60 4.310 -9.193 7.225 1.00 0.00 C ATOM 904 O GLU A 60 5.107 -8.886 6.347 1.00 0.00 O ATOM 905 CB GLU A 60 4.942 -10.099 9.456 1.00 0.00 C ATOM 906 CG GLU A 60 3.747 -10.862 10.011 1.00 0.00 C ATOM 907 CD GLU A 60 3.478 -10.542 11.469 1.00 0.00 C ATOM 908 OE1 GLU A 60 4.234 -11.033 12.334 1.00 0.00 O ATOM 909 OE2 GLU A 60 2.513 -9.799 11.745 1.00 0.00 O ATOM 0 H GLU A 60 3.215 -8.476 10.251 1.00 0.00 H new ATOM 0 HA GLU A 60 5.386 -8.118 8.727 1.00 0.00 H new ATOM 0 HB2 GLU A 60 5.509 -10.759 8.800 1.00 0.00 H new ATOM 0 HB3 GLU A 60 5.601 -9.825 10.280 1.00 0.00 H new ATOM 0 HG2 GLU A 60 2.862 -10.623 9.421 1.00 0.00 H new ATOM 0 HG3 GLU A 60 3.922 -11.932 9.904 1.00 0.00 H new ATOM 916 N ALA A 61 3.184 -9.843 6.989 1.00 0.00 N ATOM 917 CA ALA A 61 2.790 -10.251 5.654 1.00 0.00 C ATOM 918 C ALA A 61 2.867 -9.083 4.681 1.00 0.00 C ATOM 919 O ALA A 61 3.506 -9.177 3.639 1.00 0.00 O ATOM 920 CB ALA A 61 1.386 -10.828 5.693 1.00 0.00 C ATOM 0 H ALA A 61 2.518 -10.102 7.717 1.00 0.00 H new ATOM 0 HA ALA A 61 3.481 -11.017 5.302 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.091 -11.134 4.690 1.00 0.00 H new ATOM 0 HB2 ALA A 61 1.366 -11.692 6.357 1.00 0.00 H new ATOM 0 HB3 ALA A 61 0.692 -10.072 6.061 1.00 0.00 H new ATOM 926 N GLU A 62 2.227 -7.972 5.030 1.00 0.00 N ATOM 927 CA GLU A 62 2.250 -6.789 4.174 1.00 0.00 C ATOM 928 C GLU A 62 3.689 -6.384 3.887 1.00 0.00 C ATOM 929 O GLU A 62 4.130 -6.387 2.740 1.00 0.00 O ATOM 930 CB GLU A 62 1.508 -5.606 4.812 1.00 0.00 C ATOM 931 CG GLU A 62 0.463 -5.999 5.842 1.00 0.00 C ATOM 932 CD GLU A 62 -0.499 -7.055 5.328 1.00 0.00 C ATOM 933 OE1 GLU A 62 -1.344 -6.721 4.470 1.00 0.00 O ATOM 934 OE2 GLU A 62 -0.406 -8.215 5.783 1.00 0.00 O ATOM 0 H GLU A 62 1.691 -7.865 5.891 1.00 0.00 H new ATOM 0 HA GLU A 62 1.741 -7.048 3.246 1.00 0.00 H new ATOM 0 HB2 GLU A 62 2.237 -4.949 5.286 1.00 0.00 H new ATOM 0 HB3 GLU A 62 1.024 -5.029 4.024 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.963 -6.373 6.736 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.100 -5.114 6.138 1.00 0.00 H new ATOM 941 N ILE A 63 4.415 -6.047 4.947 1.00 0.00 N ATOM 942 CA ILE A 63 5.816 -5.644 4.824 1.00 0.00 C ATOM 943 C ILE A 63 6.647 -6.733 4.161 1.00 0.00 C ATOM 944 O ILE A 63 7.224 -6.527 3.096 1.00 0.00 O ATOM 945 CB ILE A 63 6.443 -5.325 6.196 1.00 0.00 C ATOM 946 CG1 ILE A 63 5.470 -4.531 7.064 1.00 0.00 C ATOM 947 CG2 ILE A 63 7.746 -4.562 6.018 1.00 0.00 C ATOM 948 CD1 ILE A 63 4.798 -5.379 8.114 1.00 0.00 C ATOM 0 H ILE A 63 4.059 -6.044 5.903 1.00 0.00 H new ATOM 0 HA ILE A 63 5.822 -4.745 4.207 1.00 0.00 H new ATOM 0 HB ILE A 63 6.659 -6.266 6.702 1.00 0.00 H new ATOM 0 HG12 ILE A 63 6.006 -3.716 7.550 1.00 0.00 H new ATOM 0 HG13 ILE A 63 4.710 -4.078 6.428 1.00 0.00 H new ATOM 0 HG21 ILE A 63 8.176 -4.344 6.995 1.00 0.00 H new ATOM 0 HG22 ILE A 63 8.445 -5.166 5.440 1.00 0.00 H new ATOM 0 HG23 ILE A 63 7.552 -3.628 5.491 1.00 0.00 H new ATOM 0 HD11 ILE A 63 4.118 -4.761 8.700 1.00 0.00 H new ATOM 0 HD12 ILE A 63 4.237 -6.179 7.631 1.00 0.00 H new ATOM 0 HD13 ILE A 63 5.553 -5.811 8.771 1.00 0.00 H new ATOM 960 N THR A 64 6.707 -7.891 4.806 1.00 0.00 N ATOM 961 CA THR A 64 7.469 -9.028 4.301 1.00 0.00 C ATOM 962 C THR A 64 7.090 -9.357 2.865 1.00 0.00 C ATOM 963 O THR A 64 7.953 -9.463 1.994 1.00 0.00 O ATOM 964 CB THR A 64 7.221 -10.248 5.180 1.00 0.00 C ATOM 965 OG1 THR A 64 7.663 -10.016 6.504 1.00 0.00 O ATOM 966 CG2 THR A 64 7.902 -11.501 4.675 1.00 0.00 C ATOM 0 H THR A 64 6.231 -8.069 5.690 1.00 0.00 H new ATOM 0 HA THR A 64 8.525 -8.760 4.325 1.00 0.00 H new ATOM 0 HB THR A 64 6.143 -10.407 5.151 1.00 0.00 H new ATOM 0 HG1 THR A 64 6.977 -9.517 6.995 1.00 0.00 H new ATOM 0 HG21 THR A 64 7.683 -12.330 5.348 1.00 0.00 H new ATOM 0 HG22 THR A 64 7.535 -11.737 3.676 1.00 0.00 H new ATOM 0 HG23 THR A 64 8.979 -11.339 4.637 1.00 0.00 H new ATOM 974 N GLU A 65 5.793 -9.518 2.619 1.00 0.00 N ATOM 975 CA GLU A 65 5.318 -9.837 1.277 1.00 0.00 C ATOM 976 C GLU A 65 5.608 -8.696 0.330 1.00 0.00 C ATOM 977 O GLU A 65 5.573 -8.846 -0.891 1.00 0.00 O ATOM 978 CB GLU A 65 3.824 -10.150 1.278 1.00 0.00 C ATOM 979 CG GLU A 65 3.337 -10.810 -0.001 1.00 0.00 C ATOM 980 CD GLU A 65 1.852 -11.116 0.030 1.00 0.00 C ATOM 981 OE1 GLU A 65 1.115 -10.406 0.746 1.00 0.00 O ATOM 982 OE2 GLU A 65 1.427 -12.064 -0.664 1.00 0.00 O ATOM 0 H GLU A 65 5.060 -9.434 3.323 1.00 0.00 H new ATOM 0 HA GLU A 65 5.851 -10.725 0.938 1.00 0.00 H new ATOM 0 HB2 GLU A 65 3.599 -10.803 2.121 1.00 0.00 H new ATOM 0 HB3 GLU A 65 3.268 -9.225 1.434 1.00 0.00 H new ATOM 0 HG2 GLU A 65 3.552 -10.157 -0.847 1.00 0.00 H new ATOM 0 HG3 GLU A 65 3.891 -11.734 -0.162 1.00 0.00 H new ATOM 989 N PHE A 66 5.909 -7.565 0.917 1.00 0.00 N ATOM 990 CA PHE A 66 6.233 -6.373 0.163 1.00 0.00 C ATOM 991 C PHE A 66 7.744 -6.235 0.014 1.00 0.00 C ATOM 992 O PHE A 66 8.232 -5.656 -0.957 1.00 0.00 O ATOM 993 CB PHE A 66 5.657 -5.124 0.838 1.00 0.00 C ATOM 994 CG PHE A 66 4.221 -4.846 0.479 1.00 0.00 C ATOM 995 CD1 PHE A 66 3.349 -5.883 0.181 1.00 0.00 C ATOM 996 CD2 PHE A 66 3.747 -3.545 0.441 1.00 0.00 C ATOM 997 CE1 PHE A 66 2.032 -5.626 -0.147 1.00 0.00 C ATOM 998 CE2 PHE A 66 2.429 -3.283 0.113 1.00 0.00 C ATOM 999 CZ PHE A 66 1.570 -4.324 -0.182 1.00 0.00 C ATOM 0 H PHE A 66 5.937 -7.441 1.929 1.00 0.00 H new ATOM 0 HA PHE A 66 5.785 -6.467 -0.826 1.00 0.00 H new ATOM 0 HB2 PHE A 66 5.736 -5.238 1.919 1.00 0.00 H new ATOM 0 HB3 PHE A 66 6.264 -4.261 0.563 1.00 0.00 H new ATOM 0 HD1 PHE A 66 3.704 -6.903 0.206 1.00 0.00 H new ATOM 0 HD2 PHE A 66 4.414 -2.727 0.670 1.00 0.00 H new ATOM 0 HE1 PHE A 66 1.363 -6.443 -0.376 1.00 0.00 H new ATOM 0 HE2 PHE A 66 2.071 -2.264 0.088 1.00 0.00 H new ATOM 0 HZ PHE A 66 0.541 -4.121 -0.439 1.00 0.00 H new ATOM 1009 N PHE A 67 8.480 -6.775 0.982 1.00 0.00 N ATOM 1010 CA PHE A 67 9.937 -6.714 0.961 1.00 0.00 C ATOM 1011 C PHE A 67 10.509 -7.745 -0.008 1.00 0.00 C ATOM 1012 O PHE A 67 11.606 -7.570 -0.540 1.00 0.00 O ATOM 1013 CB PHE A 67 10.497 -6.949 2.367 1.00 0.00 C ATOM 1014 CG PHE A 67 10.446 -5.744 3.273 1.00 0.00 C ATOM 1015 CD1 PHE A 67 10.168 -4.474 2.777 1.00 0.00 C ATOM 1016 CD2 PHE A 67 10.681 -5.886 4.632 1.00 0.00 C ATOM 1017 CE1 PHE A 67 10.127 -3.380 3.620 1.00 0.00 C ATOM 1018 CE2 PHE A 67 10.640 -4.794 5.478 1.00 0.00 C ATOM 1019 CZ PHE A 67 10.362 -3.539 4.970 1.00 0.00 C ATOM 0 H PHE A 67 8.090 -7.260 1.790 1.00 0.00 H new ATOM 0 HA PHE A 67 10.232 -5.721 0.622 1.00 0.00 H new ATOM 0 HB2 PHE A 67 9.941 -7.762 2.834 1.00 0.00 H new ATOM 0 HB3 PHE A 67 11.532 -7.279 2.281 1.00 0.00 H new ATOM 0 HD1 PHE A 67 9.982 -4.342 1.721 1.00 0.00 H new ATOM 0 HD2 PHE A 67 10.899 -6.864 5.035 1.00 0.00 H new ATOM 0 HE1 PHE A 67 9.911 -2.400 3.222 1.00 0.00 H new ATOM 0 HE2 PHE A 67 10.825 -4.921 6.534 1.00 0.00 H new ATOM 0 HZ PHE A 67 10.329 -2.684 5.629 1.00 0.00 H new ATOM 1029 N GLU A 68 9.758 -8.818 -0.236 1.00 0.00 N ATOM 1030 CA GLU A 68 10.190 -9.873 -1.145 1.00 0.00 C ATOM 1031 C GLU A 68 9.705 -9.600 -2.566 1.00 0.00 C ATOM 1032 O GLU A 68 10.328 -10.028 -3.537 1.00 0.00 O ATOM 1033 CB GLU A 68 9.669 -11.231 -0.669 1.00 0.00 C ATOM 1034 CG GLU A 68 9.972 -11.519 0.793 1.00 0.00 C ATOM 1035 CD GLU A 68 11.415 -11.926 1.020 1.00 0.00 C ATOM 1036 OE1 GLU A 68 12.311 -11.087 0.792 1.00 0.00 O ATOM 1037 OE2 GLU A 68 11.649 -13.083 1.426 1.00 0.00 O ATOM 0 H GLU A 68 8.848 -8.979 0.196 1.00 0.00 H new ATOM 0 HA GLU A 68 11.280 -9.890 -1.149 1.00 0.00 H new ATOM 0 HB2 GLU A 68 8.591 -11.272 -0.823 1.00 0.00 H new ATOM 0 HB3 GLU A 68 10.109 -12.016 -1.284 1.00 0.00 H new ATOM 0 HG2 GLU A 68 9.750 -10.633 1.388 1.00 0.00 H new ATOM 0 HG3 GLU A 68 9.314 -12.313 1.147 1.00 0.00 H new ATOM 1044 N ALA A 69 8.589 -8.884 -2.679 1.00 0.00 N ATOM 1045 CA ALA A 69 8.022 -8.554 -3.984 1.00 0.00 C ATOM 1046 C ALA A 69 8.553 -7.235 -4.510 1.00 0.00 C ATOM 1047 O ALA A 69 8.359 -6.884 -5.674 1.00 0.00 O ATOM 1048 CB ALA A 69 6.510 -8.512 -3.898 1.00 0.00 C ATOM 0 H ALA A 69 8.061 -8.522 -1.885 1.00 0.00 H new ATOM 0 HA ALA A 69 8.323 -9.333 -4.684 1.00 0.00 H new ATOM 0 HB1 ALA A 69 6.097 -8.265 -4.876 1.00 0.00 H new ATOM 0 HB2 ALA A 69 6.136 -9.486 -3.581 1.00 0.00 H new ATOM 0 HB3 ALA A 69 6.208 -7.755 -3.175 1.00 0.00 H new ATOM 1054 N ALA A 70 9.222 -6.523 -3.640 1.00 0.00 N ATOM 1055 CA ALA A 70 9.806 -5.229 -3.976 1.00 0.00 C ATOM 1056 C ALA A 70 11.261 -5.383 -4.407 1.00 0.00 C ATOM 1057 O ALA A 70 11.758 -4.617 -5.231 1.00 0.00 O ATOM 1058 CB ALA A 70 9.701 -4.278 -2.794 1.00 0.00 C ATOM 0 H ALA A 70 9.383 -6.815 -2.676 1.00 0.00 H new ATOM 0 HA ALA A 70 9.247 -4.811 -4.813 1.00 0.00 H new ATOM 0 HB1 ALA A 70 10.141 -3.317 -3.060 1.00 0.00 H new ATOM 0 HB2 ALA A 70 8.652 -4.137 -2.532 1.00 0.00 H new ATOM 0 HB3 ALA A 70 10.234 -4.697 -1.941 1.00 0.00 H new ATOM 1064 N ASP A 71 11.936 -6.378 -3.843 1.00 0.00 N ATOM 1065 CA ASP A 71 13.332 -6.636 -4.167 1.00 0.00 C ATOM 1066 C ASP A 71 13.507 -8.049 -4.725 1.00 0.00 C ATOM 1067 O ASP A 71 13.193 -9.030 -4.050 1.00 0.00 O ATOM 1068 CB ASP A 71 14.206 -6.453 -2.923 1.00 0.00 C ATOM 1069 CG ASP A 71 15.647 -6.130 -3.270 1.00 0.00 C ATOM 1070 OD1 ASP A 71 15.888 -5.615 -4.382 1.00 0.00 O ATOM 1071 OD2 ASP A 71 16.531 -6.390 -2.429 1.00 0.00 O ATOM 0 H ASP A 71 11.537 -7.020 -3.158 1.00 0.00 H new ATOM 0 HA ASP A 71 13.643 -5.922 -4.930 1.00 0.00 H new ATOM 0 HB2 ASP A 71 13.795 -5.652 -2.308 1.00 0.00 H new ATOM 0 HB3 ASP A 71 14.175 -7.363 -2.324 1.00 0.00 H new ATOM 1076 N PRO A 72 14.009 -8.177 -5.968 1.00 0.00 N ATOM 1077 CA PRO A 72 14.215 -9.484 -6.604 1.00 0.00 C ATOM 1078 C PRO A 72 15.239 -10.336 -5.862 1.00 0.00 C ATOM 1079 O PRO A 72 14.960 -11.476 -5.491 1.00 0.00 O ATOM 1080 CB PRO A 72 14.725 -9.134 -8.006 1.00 0.00 C ATOM 1081 CG PRO A 72 15.253 -7.745 -7.892 1.00 0.00 C ATOM 1082 CD PRO A 72 14.411 -7.067 -6.850 1.00 0.00 C ATOM 0 HA PRO A 72 13.300 -10.077 -6.609 1.00 0.00 H new ATOM 0 HB2 PRO A 72 15.503 -9.826 -8.327 1.00 0.00 H new ATOM 0 HB3 PRO A 72 13.924 -9.192 -8.743 1.00 0.00 H new ATOM 0 HG2 PRO A 72 16.304 -7.749 -7.602 1.00 0.00 H new ATOM 0 HG3 PRO A 72 15.188 -7.223 -8.847 1.00 0.00 H new ATOM 0 HD2 PRO A 72 14.974 -6.307 -6.309 1.00 0.00 H new ATOM 0 HD3 PRO A 72 13.547 -6.570 -7.291 1.00 0.00 H new ATOM 1090 N ASN A 73 16.425 -9.777 -5.646 1.00 0.00 N ATOM 1091 CA ASN A 73 17.489 -10.489 -4.949 1.00 0.00 C ATOM 1092 C ASN A 73 17.198 -10.573 -3.453 1.00 0.00 C ATOM 1093 O ASN A 73 17.603 -11.522 -2.784 1.00 0.00 O ATOM 1094 CB ASN A 73 18.833 -9.795 -5.180 1.00 0.00 C ATOM 1095 CG ASN A 73 19.231 -9.779 -6.643 1.00 0.00 C ATOM 1096 OD1 ASN A 73 19.194 -10.805 -7.320 1.00 0.00 O ATOM 1097 ND2 ASN A 73 19.613 -8.608 -7.138 1.00 0.00 N ATOM 0 H ASN A 73 16.673 -8.833 -5.944 1.00 0.00 H new ATOM 0 HA ASN A 73 17.537 -11.502 -5.350 1.00 0.00 H new ATOM 0 HB2 ASN A 73 18.779 -8.771 -4.810 1.00 0.00 H new ATOM 0 HB3 ASN A 73 19.605 -10.302 -4.602 1.00 0.00 H new ATOM 0 HD21 ASN A 73 19.891 -8.534 -8.117 1.00 0.00 H new ATOM 0 HD22 ASN A 73 19.628 -7.782 -6.540 1.00 0.00 H new ATOM 1104 N ASN A 74 16.496 -9.568 -2.936 1.00 0.00 N ATOM 1105 CA ASN A 74 16.149 -9.514 -1.519 1.00 0.00 C ATOM 1106 C ASN A 74 17.363 -9.124 -0.687 1.00 0.00 C ATOM 1107 O ASN A 74 17.699 -9.787 0.294 1.00 0.00 O ATOM 1108 CB ASN A 74 15.594 -10.860 -1.040 1.00 0.00 C ATOM 1109 CG ASN A 74 14.609 -11.465 -2.022 1.00 0.00 C ATOM 1110 OD1 ASN A 74 13.441 -11.079 -2.064 1.00 0.00 O ATOM 1111 ND2 ASN A 74 15.078 -12.420 -2.818 1.00 0.00 N ATOM 0 H ASN A 74 16.155 -8.776 -3.481 1.00 0.00 H new ATOM 0 HA ASN A 74 15.376 -8.757 -1.391 1.00 0.00 H new ATOM 0 HB2 ASN A 74 16.419 -11.555 -0.884 1.00 0.00 H new ATOM 0 HB3 ASN A 74 15.104 -10.725 -0.076 1.00 0.00 H new ATOM 0 HD21 ASN A 74 14.462 -12.865 -3.499 1.00 0.00 H new ATOM 0 HD22 ASN A 74 16.054 -12.708 -2.748 1.00 0.00 H new ATOM 1118 N THR A 75 18.019 -8.042 -1.091 1.00 0.00 N ATOM 1119 CA THR A 75 19.197 -7.557 -0.386 1.00 0.00 C ATOM 1120 C THR A 75 18.822 -6.463 0.607 1.00 0.00 C ATOM 1121 O THR A 75 19.612 -5.556 0.875 1.00 0.00 O ATOM 1122 CB THR A 75 20.232 -7.026 -1.380 1.00 0.00 C ATOM 1123 OG1 THR A 75 19.875 -5.729 -1.830 1.00 0.00 O ATOM 1124 CG2 THR A 75 20.399 -7.905 -2.601 1.00 0.00 C ATOM 0 H THR A 75 17.754 -7.485 -1.903 1.00 0.00 H new ATOM 0 HA THR A 75 19.629 -8.392 0.165 1.00 0.00 H new ATOM 0 HB THR A 75 21.175 -7.011 -0.833 1.00 0.00 H new ATOM 0 HG1 THR A 75 20.549 -5.405 -2.463 1.00 0.00 H new ATOM 0 HG21 THR A 75 21.147 -7.470 -3.263 1.00 0.00 H new ATOM 0 HG22 THR A 75 20.722 -8.899 -2.292 1.00 0.00 H new ATOM 0 HG23 THR A 75 19.448 -7.980 -3.128 1.00 0.00 H new ATOM 1132 N GLY A 76 17.612 -6.552 1.150 1.00 0.00 N ATOM 1133 CA GLY A 76 17.153 -5.562 2.104 1.00 0.00 C ATOM 1134 C GLY A 76 17.072 -4.176 1.501 1.00 0.00 C ATOM 1135 O GLY A 76 17.261 -3.176 2.195 1.00 0.00 O ATOM 0 H GLY A 76 16.942 -7.293 0.945 1.00 0.00 H new ATOM 0 HA2 GLY A 76 16.171 -5.850 2.479 1.00 0.00 H new ATOM 0 HA3 GLY A 76 17.828 -5.545 2.959 1.00 0.00 H new ATOM 1139 N PHE A 77 16.791 -4.114 0.203 1.00 0.00 N ATOM 1140 CA PHE A 77 16.683 -2.841 -0.497 1.00 0.00 C ATOM 1141 C PHE A 77 15.407 -2.786 -1.332 1.00 0.00 C ATOM 1142 O PHE A 77 15.115 -3.706 -2.098 1.00 0.00 O ATOM 1143 CB PHE A 77 17.903 -2.620 -1.391 1.00 0.00 C ATOM 1144 CG PHE A 77 19.014 -1.865 -0.718 1.00 0.00 C ATOM 1145 CD1 PHE A 77 19.637 -2.380 0.408 1.00 0.00 C ATOM 1146 CD2 PHE A 77 19.434 -0.640 -1.210 1.00 0.00 C ATOM 1147 CE1 PHE A 77 20.658 -1.688 1.029 1.00 0.00 C ATOM 1148 CE2 PHE A 77 20.455 0.057 -0.594 1.00 0.00 C ATOM 1149 CZ PHE A 77 21.068 -0.467 0.528 1.00 0.00 C ATOM 0 H PHE A 77 16.634 -4.932 -0.385 1.00 0.00 H new ATOM 0 HA PHE A 77 16.642 -2.047 0.249 1.00 0.00 H new ATOM 0 HB2 PHE A 77 18.281 -3.588 -1.721 1.00 0.00 H new ATOM 0 HB3 PHE A 77 17.595 -2.076 -2.284 1.00 0.00 H new ATOM 0 HD1 PHE A 77 19.320 -3.333 0.804 1.00 0.00 H new ATOM 0 HD2 PHE A 77 18.957 -0.225 -2.086 1.00 0.00 H new ATOM 0 HE1 PHE A 77 21.136 -2.101 1.905 1.00 0.00 H new ATOM 0 HE2 PHE A 77 20.774 1.010 -0.989 1.00 0.00 H new ATOM 0 HZ PHE A 77 21.866 0.076 1.012 1.00 0.00 H new ATOM 1159 N ILE A 78 14.651 -1.705 -1.179 1.00 0.00 N ATOM 1160 CA ILE A 78 13.406 -1.533 -1.919 1.00 0.00 C ATOM 1161 C ILE A 78 13.556 -0.503 -3.029 1.00 0.00 C ATOM 1162 O ILE A 78 14.346 0.434 -2.925 1.00 0.00 O ATOM 1163 CB ILE A 78 12.253 -1.062 -1.002 1.00 0.00 C ATOM 1164 CG1 ILE A 78 11.882 -2.138 0.011 1.00 0.00 C ATOM 1165 CG2 ILE A 78 11.023 -0.685 -1.820 1.00 0.00 C ATOM 1166 CD1 ILE A 78 10.734 -1.727 0.907 1.00 0.00 C ATOM 0 H ILE A 78 14.878 -0.935 -0.550 1.00 0.00 H new ATOM 0 HA ILE A 78 13.172 -2.511 -2.339 1.00 0.00 H new ATOM 0 HB ILE A 78 12.605 -0.181 -0.466 1.00 0.00 H new ATOM 0 HG12 ILE A 78 11.615 -3.053 -0.518 1.00 0.00 H new ATOM 0 HG13 ILE A 78 12.752 -2.368 0.625 1.00 0.00 H new ATOM 0 HG21 ILE A 78 10.227 -0.357 -1.151 1.00 0.00 H new ATOM 0 HG22 ILE A 78 11.276 0.123 -2.506 1.00 0.00 H new ATOM 0 HG23 ILE A 78 10.685 -1.551 -2.389 1.00 0.00 H new ATOM 0 HD11 ILE A 78 10.513 -2.532 1.608 1.00 0.00 H new ATOM 0 HD12 ILE A 78 11.008 -0.829 1.460 1.00 0.00 H new ATOM 0 HD13 ILE A 78 9.853 -1.524 0.299 1.00 0.00 H new ATOM 1178 N ASP A 79 12.741 -0.658 -4.060 1.00 0.00 N ATOM 1179 CA ASP A 79 12.723 0.284 -5.162 1.00 0.00 C ATOM 1180 C ASP A 79 11.567 1.245 -4.934 1.00 0.00 C ATOM 1181 O ASP A 79 10.422 0.933 -5.253 1.00 0.00 O ATOM 1182 CB ASP A 79 12.557 -0.445 -6.498 1.00 0.00 C ATOM 1183 CG ASP A 79 13.887 -0.819 -7.121 1.00 0.00 C ATOM 1184 OD1 ASP A 79 14.737 -1.391 -6.408 1.00 0.00 O ATOM 1185 OD2 ASP A 79 14.079 -0.541 -8.323 1.00 0.00 O ATOM 0 H ASP A 79 12.082 -1.431 -4.155 1.00 0.00 H new ATOM 0 HA ASP A 79 13.667 0.828 -5.203 1.00 0.00 H new ATOM 0 HB2 ASP A 79 11.964 -1.347 -6.346 1.00 0.00 H new ATOM 0 HB3 ASP A 79 12.001 0.189 -7.188 1.00 0.00 H new ATOM 1190 N TYR A 80 11.873 2.398 -4.337 1.00 0.00 N ATOM 1191 CA TYR A 80 10.865 3.409 -4.012 1.00 0.00 C ATOM 1192 C TYR A 80 9.702 3.402 -5.004 1.00 0.00 C ATOM 1193 O TYR A 80 8.545 3.547 -4.616 1.00 0.00 O ATOM 1194 CB TYR A 80 11.501 4.798 -3.971 1.00 0.00 C ATOM 1195 CG TYR A 80 10.594 5.862 -3.397 1.00 0.00 C ATOM 1196 CD1 TYR A 80 9.729 6.579 -4.213 1.00 0.00 C ATOM 1197 CD2 TYR A 80 10.604 6.151 -2.037 1.00 0.00 C ATOM 1198 CE1 TYR A 80 8.899 7.554 -3.692 1.00 0.00 C ATOM 1199 CE2 TYR A 80 9.777 7.124 -1.508 1.00 0.00 C ATOM 1200 CZ TYR A 80 8.927 7.822 -2.340 1.00 0.00 C ATOM 1201 OH TYR A 80 8.102 8.792 -1.817 1.00 0.00 O ATOM 0 H TYR A 80 12.822 2.657 -4.066 1.00 0.00 H new ATOM 0 HA TYR A 80 10.465 3.160 -3.029 1.00 0.00 H new ATOM 0 HB2 TYR A 80 12.415 4.753 -3.378 1.00 0.00 H new ATOM 0 HB3 TYR A 80 11.791 5.086 -4.982 1.00 0.00 H new ATOM 0 HD1 TYR A 80 9.704 6.371 -5.273 1.00 0.00 H new ATOM 0 HD2 TYR A 80 11.269 5.606 -1.383 1.00 0.00 H new ATOM 0 HE1 TYR A 80 8.232 8.103 -4.341 1.00 0.00 H new ATOM 0 HE2 TYR A 80 9.796 7.336 -0.449 1.00 0.00 H new ATOM 0 HH TYR A 80 8.244 8.856 -0.849 1.00 0.00 H new ATOM 1211 N LYS A 81 10.017 3.229 -6.283 1.00 0.00 N ATOM 1212 CA LYS A 81 8.989 3.198 -7.316 1.00 0.00 C ATOM 1213 C LYS A 81 8.108 1.965 -7.155 1.00 0.00 C ATOM 1214 O LYS A 81 6.888 2.078 -7.029 1.00 0.00 O ATOM 1215 CB LYS A 81 9.625 3.214 -8.707 1.00 0.00 C ATOM 1216 CG LYS A 81 9.832 4.612 -9.266 1.00 0.00 C ATOM 1217 CD LYS A 81 9.638 4.644 -10.773 1.00 0.00 C ATOM 1218 CE LYS A 81 8.914 5.907 -11.214 1.00 0.00 C ATOM 1219 NZ LYS A 81 8.578 5.875 -12.665 1.00 0.00 N ATOM 0 H LYS A 81 10.970 3.109 -6.627 1.00 0.00 H new ATOM 0 HA LYS A 81 8.368 4.087 -7.207 1.00 0.00 H new ATOM 0 HB2 LYS A 81 10.587 2.703 -8.663 1.00 0.00 H new ATOM 0 HB3 LYS A 81 8.994 2.648 -9.392 1.00 0.00 H new ATOM 0 HG2 LYS A 81 9.132 5.301 -8.793 1.00 0.00 H new ATOM 0 HG3 LYS A 81 10.836 4.958 -9.020 1.00 0.00 H new ATOM 0 HD2 LYS A 81 10.608 4.588 -11.267 1.00 0.00 H new ATOM 0 HD3 LYS A 81 9.069 3.769 -11.087 1.00 0.00 H new ATOM 0 HE2 LYS A 81 8.000 6.024 -10.632 1.00 0.00 H new ATOM 0 HE3 LYS A 81 9.538 6.776 -11.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 8.086 6.753 -12.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 9.452 5.789 -13.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 7.961 5.061 -12.861 1.00 0.00 H new ATOM 1233 N ALA A 82 8.732 0.792 -7.142 1.00 0.00 N ATOM 1234 CA ALA A 82 7.998 -0.457 -6.976 1.00 0.00 C ATOM 1235 C ALA A 82 7.121 -0.401 -5.730 1.00 0.00 C ATOM 1236 O ALA A 82 6.083 -1.057 -5.653 1.00 0.00 O ATOM 1237 CB ALA A 82 8.963 -1.632 -6.887 1.00 0.00 C ATOM 0 H ALA A 82 9.741 0.680 -7.244 1.00 0.00 H new ATOM 0 HA ALA A 82 7.356 -0.596 -7.846 1.00 0.00 H new ATOM 0 HB1 ALA A 82 8.400 -2.557 -6.763 1.00 0.00 H new ATOM 0 HB2 ALA A 82 9.555 -1.687 -7.801 1.00 0.00 H new ATOM 0 HB3 ALA A 82 9.626 -1.494 -6.033 1.00 0.00 H new ATOM 1243 N PHE A 83 7.552 0.399 -4.759 1.00 0.00 N ATOM 1244 CA PHE A 83 6.818 0.561 -3.512 1.00 0.00 C ATOM 1245 C PHE A 83 5.800 1.690 -3.628 1.00 0.00 C ATOM 1246 O PHE A 83 4.744 1.656 -2.998 1.00 0.00 O ATOM 1247 CB PHE A 83 7.791 0.839 -2.366 1.00 0.00 C ATOM 1248 CG PHE A 83 7.715 -0.176 -1.264 1.00 0.00 C ATOM 1249 CD1 PHE A 83 8.022 -1.503 -1.514 1.00 0.00 C ATOM 1250 CD2 PHE A 83 7.334 0.192 0.015 1.00 0.00 C ATOM 1251 CE1 PHE A 83 7.951 -2.444 -0.507 1.00 0.00 C ATOM 1252 CE2 PHE A 83 7.260 -0.746 1.027 1.00 0.00 C ATOM 1253 CZ PHE A 83 7.569 -2.066 0.766 1.00 0.00 C ATOM 0 H PHE A 83 8.411 0.947 -4.814 1.00 0.00 H new ATOM 0 HA PHE A 83 6.279 -0.363 -3.304 1.00 0.00 H new ATOM 0 HB2 PHE A 83 8.807 0.863 -2.759 1.00 0.00 H new ATOM 0 HB3 PHE A 83 7.585 1.827 -1.955 1.00 0.00 H new ATOM 0 HD1 PHE A 83 8.320 -1.805 -2.507 1.00 0.00 H new ATOM 0 HD2 PHE A 83 7.092 1.224 0.224 1.00 0.00 H new ATOM 0 HE1 PHE A 83 8.194 -3.476 -0.714 1.00 0.00 H new ATOM 0 HE2 PHE A 83 6.961 -0.447 2.021 1.00 0.00 H new ATOM 0 HZ PHE A 83 7.512 -2.801 1.555 1.00 0.00 H new ATOM 1263 N ALA A 84 6.127 2.691 -4.442 1.00 0.00 N ATOM 1264 CA ALA A 84 5.245 3.833 -4.645 1.00 0.00 C ATOM 1265 C ALA A 84 4.145 3.512 -5.653 1.00 0.00 C ATOM 1266 O ALA A 84 3.094 4.153 -5.662 1.00 0.00 O ATOM 1267 CB ALA A 84 6.046 5.043 -5.105 1.00 0.00 C ATOM 0 H ALA A 84 6.998 2.732 -4.971 1.00 0.00 H new ATOM 0 HA ALA A 84 4.769 4.064 -3.692 1.00 0.00 H new ATOM 0 HB1 ALA A 84 5.375 5.889 -5.253 1.00 0.00 H new ATOM 0 HB2 ALA A 84 6.788 5.297 -4.348 1.00 0.00 H new ATOM 0 HB3 ALA A 84 6.549 4.811 -6.044 1.00 0.00 H new ATOM 1273 N ALA A 85 4.392 2.517 -6.501 1.00 0.00 N ATOM 1274 CA ALA A 85 3.419 2.116 -7.512 1.00 0.00 C ATOM 1275 C ALA A 85 2.235 1.392 -6.896 1.00 0.00 C ATOM 1276 O ALA A 85 1.214 1.165 -7.545 1.00 0.00 O ATOM 1277 CB ALA A 85 4.079 1.248 -8.566 1.00 0.00 C ATOM 0 H ALA A 85 5.256 1.975 -6.508 1.00 0.00 H new ATOM 0 HA ALA A 85 3.042 3.023 -7.985 1.00 0.00 H new ATOM 0 HB1 ALA A 85 3.340 0.957 -9.313 1.00 0.00 H new ATOM 0 HB2 ALA A 85 4.881 1.807 -9.048 1.00 0.00 H new ATOM 0 HB3 ALA A 85 4.491 0.355 -8.096 1.00 0.00 H new ATOM 1283 N MET A 86 2.389 1.044 -5.641 1.00 0.00 N ATOM 1284 CA MET A 86 1.350 0.344 -4.896 1.00 0.00 C ATOM 1285 C MET A 86 0.170 1.267 -4.617 1.00 0.00 C ATOM 1286 O MET A 86 -0.987 0.859 -4.706 1.00 0.00 O ATOM 1287 CB MET A 86 1.913 -0.197 -3.581 1.00 0.00 C ATOM 1288 CG MET A 86 2.773 -1.438 -3.752 1.00 0.00 C ATOM 1289 SD MET A 86 3.828 -1.755 -2.324 1.00 0.00 S ATOM 1290 CE MET A 86 5.067 -2.826 -3.050 1.00 0.00 C ATOM 0 H MET A 86 3.233 1.234 -5.101 1.00 0.00 H new ATOM 0 HA MET A 86 1.000 -0.491 -5.503 1.00 0.00 H new ATOM 0 HB2 MET A 86 2.505 0.582 -3.101 1.00 0.00 H new ATOM 0 HB3 MET A 86 1.086 -0.428 -2.909 1.00 0.00 H new ATOM 0 HG2 MET A 86 2.129 -2.301 -3.922 1.00 0.00 H new ATOM 0 HG3 MET A 86 3.395 -1.325 -4.640 1.00 0.00 H new ATOM 0 HE1 MET A 86 5.794 -3.109 -2.289 1.00 0.00 H new ATOM 0 HE2 MET A 86 4.587 -3.722 -3.445 1.00 0.00 H new ATOM 0 HE3 MET A 86 5.574 -2.300 -3.858 1.00 0.00 H new ATOM 1300 N LEU A 87 0.473 2.518 -4.281 1.00 0.00 N ATOM 1301 CA LEU A 87 -0.564 3.505 -3.991 1.00 0.00 C ATOM 1302 C LEU A 87 -0.955 4.281 -5.232 1.00 0.00 C ATOM 1303 O LEU A 87 -1.892 5.078 -5.231 1.00 0.00 O ATOM 1304 CB LEU A 87 -0.082 4.469 -2.921 1.00 0.00 C ATOM 1305 CG LEU A 87 0.127 3.855 -1.535 1.00 0.00 C ATOM 1306 CD1 LEU A 87 1.382 2.998 -1.516 1.00 0.00 C ATOM 1307 CD2 LEU A 87 0.207 4.947 -0.478 1.00 0.00 C ATOM 0 H LEU A 87 1.426 2.872 -4.203 1.00 0.00 H new ATOM 0 HA LEU A 87 -1.442 2.967 -3.634 1.00 0.00 H new ATOM 0 HB2 LEU A 87 0.858 4.911 -3.250 1.00 0.00 H new ATOM 0 HB3 LEU A 87 -0.803 5.282 -2.835 1.00 0.00 H new ATOM 0 HG LEU A 87 -0.726 3.217 -1.306 1.00 0.00 H new ATOM 0 HD11 LEU A 87 1.515 2.569 -0.523 1.00 0.00 H new ATOM 0 HD12 LEU A 87 1.286 2.196 -2.247 1.00 0.00 H new ATOM 0 HD13 LEU A 87 2.247 3.613 -1.764 1.00 0.00 H new ATOM 0 HD21 LEU A 87 0.356 4.494 0.502 1.00 0.00 H new ATOM 0 HD22 LEU A 87 1.043 5.610 -0.702 1.00 0.00 H new ATOM 0 HD23 LEU A 87 -0.720 5.520 -0.476 1.00 0.00 H new ATOM 1319 N TYR A 88 -0.219 4.023 -6.275 1.00 0.00 N ATOM 1320 CA TYR A 88 -0.434 4.664 -7.568 1.00 0.00 C ATOM 1321 C TYR A 88 -0.643 3.628 -8.667 1.00 0.00 C ATOM 1322 O TYR A 88 -0.439 3.912 -9.847 1.00 0.00 O ATOM 1323 CB TYR A 88 0.751 5.566 -7.917 1.00 0.00 C ATOM 1324 CG TYR A 88 0.920 6.738 -6.975 1.00 0.00 C ATOM 1325 CD1 TYR A 88 1.219 6.536 -5.635 1.00 0.00 C ATOM 1326 CD2 TYR A 88 0.782 8.044 -7.429 1.00 0.00 C ATOM 1327 CE1 TYR A 88 1.375 7.604 -4.771 1.00 0.00 C ATOM 1328 CE2 TYR A 88 0.937 9.115 -6.571 1.00 0.00 C ATOM 1329 CZ TYR A 88 1.232 8.891 -5.244 1.00 0.00 C ATOM 1330 OH TYR A 88 1.387 9.957 -4.387 1.00 0.00 O ATOM 0 H TYR A 88 0.556 3.360 -6.266 1.00 0.00 H new ATOM 0 HA TYR A 88 -1.336 5.272 -7.496 1.00 0.00 H new ATOM 0 HB2 TYR A 88 1.664 4.971 -7.910 1.00 0.00 H new ATOM 0 HB3 TYR A 88 0.624 5.942 -8.932 1.00 0.00 H new ATOM 0 HD1 TYR A 88 1.332 5.529 -5.261 1.00 0.00 H new ATOM 0 HD2 TYR A 88 0.550 8.224 -8.468 1.00 0.00 H new ATOM 0 HE1 TYR A 88 1.608 7.431 -3.731 1.00 0.00 H new ATOM 0 HE2 TYR A 88 0.827 10.124 -6.939 1.00 0.00 H new ATOM 0 HH TYR A 88 1.255 10.794 -4.879 1.00 0.00 H new ATOM 1340 N SER A 89 -1.053 2.427 -8.273 1.00 0.00 N ATOM 1341 CA SER A 89 -1.290 1.350 -9.225 1.00 0.00 C ATOM 1342 C SER A 89 -2.713 1.415 -9.775 1.00 0.00 C ATOM 1343 O SER A 89 -3.626 0.796 -9.229 1.00 0.00 O ATOM 1344 CB SER A 89 -1.047 -0.009 -8.564 1.00 0.00 C ATOM 1345 OG SER A 89 0.181 -0.573 -8.994 1.00 0.00 O ATOM 0 H SER A 89 -1.228 2.176 -7.300 1.00 0.00 H new ATOM 0 HA SER A 89 -0.592 1.471 -10.054 1.00 0.00 H new ATOM 0 HB2 SER A 89 -1.038 0.107 -7.480 1.00 0.00 H new ATOM 0 HB3 SER A 89 -1.866 -0.686 -8.806 1.00 0.00 H new ATOM 0 HG SER A 89 0.926 -0.040 -8.645 1.00 0.00 H new