USER MOD reduce.3.24.130724 H: found=0, std=0, add=589, rem=0, adj=29 USER MOD reduce.3.24.130724 removed 584 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 67 LYS NZ :NH3+ -124:sc= 3.33 (180deg=0.807) USER MOD Set 1.2: A 77 TYR OH : rot 135:sc= 2.05 USER MOD Set 1.3: A 666 TYR OH : rot 180:sc= 0.517 USER MOD Set 2.1: A 50 CYS SG : rot 155:sc= 3.27 USER MOD Set 2.2: A 52 SER OG : rot 91:sc= 0.741 USER MOD Set 2.3: A 53 CYS SG : rot -49:sc= -0.211 USER MOD Set 2.4: A 73 CYS SG : rot -136:sc= -3.05! USER MOD Set 3.1: A 37 TYR OH : rot 59:sc= 0.0102 USER MOD Set 3.2: A 42 TYR OH : rot 180:sc= 0 USER MOD Set 4.1: A 39 MET CE :methyl -156:sc= -0.922 (180deg=-1.97!) USER MOD Set 4.2: A 668 MET CE :methyl 166:sc= -0.342 (180deg=-1.22) USER MOD Set 5.1: A 23 CYS SG : rot -131:sc= 0.58 USER MOD Set 5.2: A 26 CYS SG : rot 55:sc= 0.828 USER MOD Set 5.3: A 44 HIS : no HE2:sc= -9.14! C(o=-5.1!,f=-9.2!) USER MOD Set 5.4: A 47 CYS SG : rot 90:sc= 2.59 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 119:sc= 1.25 USER MOD Single : A 45 SER OG : rot 89:sc= 1.34 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 88:sc= 1.24 USER MOD Single : A 54 GLN :FLIP amide:sc= -0.216 F(o=-1.7!,f=-0.22) USER MOD Single : A 56 GLN : amide:sc= 0.0138 K(o=0.014,f=-6.9!) USER MOD Single : A 62 THR OG1 : rot 180:sc= 0.0855 USER MOD Single : A 63 SER OG : rot 180:sc= 0.125 USER MOD Single : A 64 SER OG : rot 81:sc= 0.0956 USER MOD Single : A 65 TYR OH : rot 90:sc= 0.623 USER MOD Single : A 66 THR OG1 : rot 180:sc= -0.0304 USER MOD Single : A 68 SER OG : rot 117:sc= 0.263 USER MOD Single : A 70 MET CE :methyl -150:sc= 0 (180deg=-0.775) USER MOD Single : A 75 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 664 SER OG : rot 180:sc= 0.106 USER MOD Single : A 665 GLN : amide:sc=-0.000975 K(o=-0.00097,f=-9!) USER MOD Single : A 667 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 671 THR OG1 : rot 180:sc= 0.00811 USER MOD Single : A 675 THR OG1 : rot 171:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 326 N LEU A 663 14.134 -1.611 -6.348 1.00 0.00 N ATOM 327 CA LEU A 663 12.905 -2.143 -5.785 1.00 0.00 C ATOM 328 C LEU A 663 11.763 -1.932 -6.769 1.00 0.00 C ATOM 329 O LEU A 663 10.588 -2.047 -6.419 1.00 0.00 O ATOM 330 CB LEU A 663 12.589 -1.464 -4.448 1.00 0.00 C ATOM 331 CG LEU A 663 12.929 -2.289 -3.202 1.00 0.00 C ATOM 332 CD1 LEU A 663 14.422 -2.252 -2.924 1.00 0.00 C ATOM 333 CD2 LEU A 663 12.155 -1.777 -1.997 1.00 0.00 C ATOM 0 HA LEU A 663 13.029 -3.210 -5.603 1.00 0.00 H new ATOM 0 HB2 LEU A 663 13.134 -0.521 -4.400 1.00 0.00 H new ATOM 0 HB3 LEU A 663 11.527 -1.220 -4.424 1.00 0.00 H new ATOM 0 HG LEU A 663 12.639 -3.323 -3.389 1.00 0.00 H new ATOM 0 HD11 LEU A 663 14.641 -2.844 -2.035 1.00 0.00 H new ATOM 0 HD12 LEU A 663 14.961 -2.664 -3.777 1.00 0.00 H new ATOM 0 HD13 LEU A 663 14.736 -1.221 -2.760 1.00 0.00 H new ATOM 0 HD21 LEU A 663 12.409 -2.374 -1.121 1.00 0.00 H new ATOM 0 HD22 LEU A 663 12.416 -0.735 -1.813 1.00 0.00 H new ATOM 0 HD23 LEU A 663 11.085 -1.855 -2.192 1.00 0.00 H new ATOM 345 N SER A 664 12.132 -1.640 -8.009 1.00 0.00 N ATOM 346 CA SER A 664 11.168 -1.358 -9.065 1.00 0.00 C ATOM 347 C SER A 664 10.321 -2.588 -9.390 1.00 0.00 C ATOM 348 O SER A 664 9.177 -2.474 -9.828 1.00 0.00 O ATOM 349 CB SER A 664 11.911 -0.878 -10.311 1.00 0.00 C ATOM 350 OG SER A 664 13.224 -0.436 -9.980 1.00 0.00 O ATOM 0 H SER A 664 13.105 -1.592 -8.311 1.00 0.00 H new ATOM 0 HA SER A 664 10.491 -0.577 -8.719 1.00 0.00 H new ATOM 0 HB2 SER A 664 11.968 -1.687 -11.040 1.00 0.00 H new ATOM 0 HB3 SER A 664 11.356 -0.065 -10.780 1.00 0.00 H new ATOM 0 HG SER A 664 13.682 -0.135 -10.792 1.00 0.00 H new ATOM 356 N GLN A 665 10.889 -3.758 -9.155 1.00 0.00 N ATOM 357 CA GLN A 665 10.206 -5.015 -9.424 1.00 0.00 C ATOM 358 C GLN A 665 9.250 -5.350 -8.286 1.00 0.00 C ATOM 359 O GLN A 665 8.134 -5.826 -8.509 1.00 0.00 O ATOM 360 CB GLN A 665 11.221 -6.154 -9.605 1.00 0.00 C ATOM 361 CG GLN A 665 12.681 -5.711 -9.550 1.00 0.00 C ATOM 362 CD GLN A 665 13.201 -5.584 -8.131 1.00 0.00 C ATOM 363 OE1 GLN A 665 12.564 -4.966 -7.280 1.00 0.00 O ATOM 364 NE2 GLN A 665 14.364 -6.153 -7.869 1.00 0.00 N ATOM 0 H GLN A 665 11.830 -3.865 -8.775 1.00 0.00 H new ATOM 0 HA GLN A 665 9.636 -4.904 -10.347 1.00 0.00 H new ATOM 0 HB2 GLN A 665 11.051 -6.902 -8.831 1.00 0.00 H new ATOM 0 HB3 GLN A 665 11.037 -6.640 -10.563 1.00 0.00 H new ATOM 0 HG2 GLN A 665 13.295 -6.428 -10.095 1.00 0.00 H new ATOM 0 HG3 GLN A 665 12.785 -4.752 -10.058 1.00 0.00 H new ATOM 0 HE21 GLN A 665 14.862 -6.657 -8.603 1.00 0.00 H new ATOM 0 HE22 GLN A 665 14.764 -6.088 -6.933 1.00 0.00 H new ATOM 373 N TYR A 666 9.687 -5.067 -7.067 1.00 0.00 N ATOM 374 CA TYR A 666 8.916 -5.381 -5.870 1.00 0.00 C ATOM 375 C TYR A 666 7.724 -4.442 -5.709 1.00 0.00 C ATOM 376 O TYR A 666 6.829 -4.704 -4.905 1.00 0.00 O ATOM 377 CB TYR A 666 9.799 -5.274 -4.627 1.00 0.00 C ATOM 378 CG TYR A 666 11.044 -6.130 -4.660 1.00 0.00 C ATOM 379 CD1 TYR A 666 10.999 -7.446 -5.100 1.00 0.00 C ATOM 380 CD2 TYR A 666 12.262 -5.620 -4.228 1.00 0.00 C ATOM 381 CE1 TYR A 666 12.135 -8.229 -5.112 1.00 0.00 C ATOM 382 CE2 TYR A 666 13.402 -6.399 -4.233 1.00 0.00 C ATOM 383 CZ TYR A 666 13.334 -7.703 -4.675 1.00 0.00 C ATOM 384 OH TYR A 666 14.465 -8.491 -4.661 1.00 0.00 O ATOM 0 H TYR A 666 10.582 -4.615 -6.879 1.00 0.00 H new ATOM 0 HA TYR A 666 8.548 -6.401 -5.981 1.00 0.00 H new ATOM 0 HB2 TYR A 666 10.094 -4.233 -4.496 1.00 0.00 H new ATOM 0 HB3 TYR A 666 9.208 -5.550 -3.754 1.00 0.00 H new ATOM 0 HD1 TYR A 666 10.062 -7.863 -5.438 1.00 0.00 H new ATOM 0 HD2 TYR A 666 12.318 -4.598 -3.883 1.00 0.00 H new ATOM 0 HE1 TYR A 666 12.086 -9.250 -5.462 1.00 0.00 H new ATOM 0 HE2 TYR A 666 14.341 -5.989 -3.893 1.00 0.00 H new ATOM 0 HH TYR A 666 15.224 -7.968 -4.327 1.00 0.00 H new ATOM 394 N LYS A 667 7.729 -3.352 -6.468 1.00 0.00 N ATOM 395 CA LYS A 667 6.714 -2.308 -6.339 1.00 0.00 C ATOM 396 C LYS A 667 5.302 -2.838 -6.569 1.00 0.00 C ATOM 397 O LYS A 667 4.997 -3.425 -7.609 1.00 0.00 O ATOM 398 CB LYS A 667 6.992 -1.170 -7.320 1.00 0.00 C ATOM 399 CG LYS A 667 7.600 0.063 -6.671 1.00 0.00 C ATOM 400 CD LYS A 667 6.770 1.307 -6.950 1.00 0.00 C ATOM 401 CE LYS A 667 7.168 1.960 -8.264 1.00 0.00 C ATOM 402 NZ LYS A 667 6.592 3.323 -8.404 1.00 0.00 N ATOM 0 H LYS A 667 8.430 -3.166 -7.185 1.00 0.00 H new ATOM 0 HA LYS A 667 6.771 -1.940 -5.315 1.00 0.00 H new ATOM 0 HB2 LYS A 667 7.666 -1.529 -8.098 1.00 0.00 H new ATOM 0 HB3 LYS A 667 6.060 -0.889 -7.810 1.00 0.00 H new ATOM 0 HG2 LYS A 667 7.676 -0.091 -5.595 1.00 0.00 H new ATOM 0 HG3 LYS A 667 8.614 0.209 -7.044 1.00 0.00 H new ATOM 0 HD2 LYS A 667 5.713 1.041 -6.980 1.00 0.00 H new ATOM 0 HD3 LYS A 667 6.896 2.020 -6.135 1.00 0.00 H new ATOM 0 HE2 LYS A 667 8.255 2.017 -8.326 1.00 0.00 H new ATOM 0 HE3 LYS A 667 6.834 1.338 -9.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 6.887 3.733 -9.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 5.554 3.266 -8.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 6.931 3.925 -7.626 1.00 0.00 H new ATOM 416 N MET A 668 4.448 -2.621 -5.584 1.00 0.00 N ATOM 417 CA MET A 668 3.038 -2.951 -5.696 1.00 0.00 C ATOM 418 C MET A 668 2.237 -1.660 -5.772 1.00 0.00 C ATOM 419 O MET A 668 2.186 -0.898 -4.805 1.00 0.00 O ATOM 420 CB MET A 668 2.584 -3.799 -4.502 1.00 0.00 C ATOM 421 CG MET A 668 1.086 -4.063 -4.464 1.00 0.00 C ATOM 422 SD MET A 668 0.695 -5.743 -3.932 1.00 0.00 S ATOM 423 CE MET A 668 1.679 -5.865 -2.438 1.00 0.00 C ATOM 0 H MET A 668 4.711 -2.213 -4.687 1.00 0.00 H new ATOM 0 HA MET A 668 2.872 -3.537 -6.600 1.00 0.00 H new ATOM 0 HB2 MET A 668 3.110 -4.753 -4.526 1.00 0.00 H new ATOM 0 HB3 MET A 668 2.877 -3.297 -3.580 1.00 0.00 H new ATOM 0 HG2 MET A 668 0.612 -3.351 -3.788 1.00 0.00 H new ATOM 0 HG3 MET A 668 0.665 -3.891 -5.454 1.00 0.00 H new ATOM 0 HE1 MET A 668 1.362 -6.735 -1.863 1.00 0.00 H new ATOM 0 HE2 MET A 668 2.731 -5.969 -2.703 1.00 0.00 H new ATOM 0 HE3 MET A 668 1.543 -4.965 -1.838 1.00 0.00 H new ATOM 433 N ASP A 669 1.649 -1.403 -6.930 1.00 0.00 N ATOM 434 CA ASP A 669 0.905 -0.168 -7.150 1.00 0.00 C ATOM 435 C ASP A 669 -0.540 -0.310 -6.695 1.00 0.00 C ATOM 436 O ASP A 669 -1.132 -1.386 -6.798 1.00 0.00 O ATOM 437 CB ASP A 669 0.941 0.236 -8.624 1.00 0.00 C ATOM 438 CG ASP A 669 0.475 1.663 -8.836 1.00 0.00 C ATOM 439 OD1 ASP A 669 0.984 2.568 -8.142 1.00 0.00 O ATOM 440 OD2 ASP A 669 -0.396 1.885 -9.703 1.00 0.00 O ATOM 0 H ASP A 669 1.671 -2.032 -7.733 1.00 0.00 H new ATOM 0 HA ASP A 669 1.384 0.611 -6.557 1.00 0.00 H new ATOM 0 HB2 ASP A 669 1.956 0.126 -9.005 1.00 0.00 H new ATOM 0 HB3 ASP A 669 0.310 -0.440 -9.200 1.00 0.00 H new ATOM 445 N VAL A 670 -1.100 0.781 -6.194 1.00 0.00 N ATOM 446 CA VAL A 670 -2.461 0.780 -5.690 1.00 0.00 C ATOM 447 C VAL A 670 -3.392 1.528 -6.638 1.00 0.00 C ATOM 448 O VAL A 670 -3.291 2.745 -6.791 1.00 0.00 O ATOM 449 CB VAL A 670 -2.542 1.425 -4.289 1.00 0.00 C ATOM 450 CG1 VAL A 670 -3.874 1.109 -3.631 1.00 0.00 C ATOM 451 CG2 VAL A 670 -1.386 0.961 -3.412 1.00 0.00 C ATOM 0 H VAL A 670 -0.628 1.682 -6.126 1.00 0.00 H new ATOM 0 HA VAL A 670 -2.776 -0.261 -5.619 1.00 0.00 H new ATOM 0 HB VAL A 670 -2.466 2.506 -4.407 1.00 0.00 H new ATOM 0 HG11 VAL A 670 -3.912 1.572 -2.645 1.00 0.00 H new ATOM 0 HG12 VAL A 670 -4.685 1.499 -4.246 1.00 0.00 H new ATOM 0 HG13 VAL A 670 -3.982 0.029 -3.529 1.00 0.00 H new ATOM 0 HG21 VAL A 670 -1.464 1.428 -2.430 1.00 0.00 H new ATOM 0 HG22 VAL A 670 -1.425 -0.123 -3.302 1.00 0.00 H new ATOM 0 HG23 VAL A 670 -0.441 1.245 -3.875 1.00 0.00 H new ATOM 461 N THR A 671 -4.279 0.798 -7.294 1.00 0.00 N ATOM 462 CA THR A 671 -5.287 1.414 -8.142 1.00 0.00 C ATOM 463 C THR A 671 -6.532 1.732 -7.321 1.00 0.00 C ATOM 464 O THR A 671 -7.161 0.837 -6.763 1.00 0.00 O ATOM 465 CB THR A 671 -5.665 0.498 -9.322 1.00 0.00 C ATOM 466 OG1 THR A 671 -4.644 -0.493 -9.521 1.00 0.00 O ATOM 467 CG2 THR A 671 -5.852 1.305 -10.596 1.00 0.00 C ATOM 0 H THR A 671 -4.322 -0.220 -7.256 1.00 0.00 H new ATOM 0 HA THR A 671 -4.868 2.335 -8.547 1.00 0.00 H new ATOM 0 HB THR A 671 -6.607 0.005 -9.083 1.00 0.00 H new ATOM 0 HG1 THR A 671 -4.892 -1.072 -10.271 1.00 0.00 H new ATOM 0 HG21 THR A 671 -6.118 0.636 -11.415 1.00 0.00 H new ATOM 0 HG22 THR A 671 -6.648 2.035 -10.451 1.00 0.00 H new ATOM 0 HG23 THR A 671 -4.924 1.823 -10.838 1.00 0.00 H new ATOM 475 N VAL A 672 -6.871 3.010 -7.230 1.00 0.00 N ATOM 476 CA VAL A 672 -8.019 3.438 -6.445 1.00 0.00 C ATOM 477 C VAL A 672 -9.294 3.351 -7.269 1.00 0.00 C ATOM 478 O VAL A 672 -9.332 3.789 -8.423 1.00 0.00 O ATOM 479 CB VAL A 672 -7.848 4.880 -5.925 1.00 0.00 C ATOM 480 CG1 VAL A 672 -8.804 5.150 -4.772 1.00 0.00 C ATOM 481 CG2 VAL A 672 -6.406 5.133 -5.498 1.00 0.00 C ATOM 0 H VAL A 672 -6.367 3.768 -7.690 1.00 0.00 H new ATOM 0 HA VAL A 672 -8.090 2.767 -5.589 1.00 0.00 H new ATOM 0 HB VAL A 672 -8.088 5.566 -6.737 1.00 0.00 H new ATOM 0 HG11 VAL A 672 -8.668 6.172 -4.419 1.00 0.00 H new ATOM 0 HG12 VAL A 672 -9.831 5.017 -5.112 1.00 0.00 H new ATOM 0 HG13 VAL A 672 -8.598 4.455 -3.958 1.00 0.00 H new ATOM 0 HG21 VAL A 672 -6.308 6.156 -5.135 1.00 0.00 H new ATOM 0 HG22 VAL A 672 -6.135 4.438 -4.703 1.00 0.00 H new ATOM 0 HG23 VAL A 672 -5.743 4.986 -6.351 1.00 0.00 H new ATOM 491 N ILE A 673 -10.327 2.764 -6.685 1.00 0.00 N ATOM 492 CA ILE A 673 -11.609 2.650 -7.356 1.00 0.00 C ATOM 493 C ILE A 673 -12.551 3.755 -6.894 1.00 0.00 C ATOM 494 O ILE A 673 -12.882 3.857 -5.712 1.00 0.00 O ATOM 495 CB ILE A 673 -12.257 1.263 -7.117 1.00 0.00 C ATOM 496 CG1 ILE A 673 -11.579 0.202 -7.990 1.00 0.00 C ATOM 497 CG2 ILE A 673 -13.755 1.303 -7.405 1.00 0.00 C ATOM 498 CD1 ILE A 673 -10.465 -0.544 -7.288 1.00 0.00 C ATOM 0 H ILE A 673 -10.301 2.360 -5.749 1.00 0.00 H new ATOM 0 HA ILE A 673 -11.431 2.756 -8.426 1.00 0.00 H new ATOM 0 HB ILE A 673 -12.118 1.000 -6.068 1.00 0.00 H new ATOM 0 HG12 ILE A 673 -12.330 -0.514 -8.324 1.00 0.00 H new ATOM 0 HG13 ILE A 673 -11.177 0.682 -8.882 1.00 0.00 H new ATOM 0 HG21 ILE A 673 -14.186 0.317 -7.230 1.00 0.00 H new ATOM 0 HG22 ILE A 673 -14.233 2.030 -6.748 1.00 0.00 H new ATOM 0 HG23 ILE A 673 -13.918 1.591 -8.444 1.00 0.00 H new ATOM 0 HD11 ILE A 673 -10.033 -1.278 -7.969 1.00 0.00 H new ATOM 0 HD12 ILE A 673 -9.694 0.161 -6.978 1.00 0.00 H new ATOM 0 HD13 ILE A 673 -10.864 -1.053 -6.411 1.00 0.00 H new ATOM 510 N ASP A 674 -12.958 4.595 -7.832 1.00 0.00 N ATOM 511 CA ASP A 674 -13.905 5.659 -7.545 1.00 0.00 C ATOM 512 C ASP A 674 -15.321 5.098 -7.545 1.00 0.00 C ATOM 513 O ASP A 674 -15.993 5.068 -8.579 1.00 0.00 O ATOM 514 CB ASP A 674 -13.771 6.785 -8.572 1.00 0.00 C ATOM 515 CG ASP A 674 -14.710 7.945 -8.308 1.00 0.00 C ATOM 516 OD1 ASP A 674 -15.172 8.105 -7.163 1.00 0.00 O ATOM 517 OD2 ASP A 674 -14.983 8.714 -9.256 1.00 0.00 O ATOM 0 H ASP A 674 -12.646 4.560 -8.802 1.00 0.00 H new ATOM 0 HA ASP A 674 -13.689 6.072 -6.560 1.00 0.00 H new ATOM 0 HB2 ASP A 674 -12.744 7.149 -8.571 1.00 0.00 H new ATOM 0 HB3 ASP A 674 -13.967 6.386 -9.567 1.00 0.00 H new ATOM 522 N THR A 675 -15.744 4.619 -6.388 1.00 0.00 N ATOM 523 CA THR A 675 -17.058 4.025 -6.233 1.00 0.00 C ATOM 524 C THR A 675 -18.168 5.073 -6.307 1.00 0.00 C ATOM 525 O THR A 675 -18.486 5.736 -5.317 1.00 0.00 O ATOM 526 CB THR A 675 -17.151 3.277 -4.893 1.00 0.00 C ATOM 527 OG1 THR A 675 -15.830 3.032 -4.391 1.00 0.00 O ATOM 528 CG2 THR A 675 -17.890 1.958 -5.056 1.00 0.00 C ATOM 0 H THR A 675 -15.188 4.631 -5.533 1.00 0.00 H new ATOM 0 HA THR A 675 -17.195 3.325 -7.057 1.00 0.00 H new ATOM 0 HB THR A 675 -17.707 3.895 -4.188 1.00 0.00 H new ATOM 0 HG1 THR A 675 -15.887 2.686 -3.476 1.00 0.00 H new ATOM 0 HG21 THR A 675 -17.942 1.449 -4.094 1.00 0.00 H new ATOM 0 HG22 THR A 675 -18.899 2.149 -5.420 1.00 0.00 H new ATOM 0 HG23 THR A 675 -17.359 1.329 -5.771 1.00 0.00 H new ATOM 806 N TRP A 20 -21.881 -7.077 -1.976 1.00 0.00 N ATOM 807 CA TRP A 20 -20.778 -6.182 -2.337 1.00 0.00 C ATOM 808 C TRP A 20 -19.599 -6.962 -2.922 1.00 0.00 C ATOM 809 O TRP A 20 -19.692 -7.509 -4.023 1.00 0.00 O ATOM 810 CB TRP A 20 -20.323 -5.351 -1.131 1.00 0.00 C ATOM 811 CG TRP A 20 -21.451 -4.859 -0.272 1.00 0.00 C ATOM 812 CD1 TRP A 20 -22.583 -4.216 -0.682 1.00 0.00 C ATOM 813 CD2 TRP A 20 -21.545 -4.968 1.152 1.00 0.00 C ATOM 814 NE1 TRP A 20 -23.379 -3.929 0.399 1.00 0.00 N ATOM 815 CE2 TRP A 20 -22.762 -4.376 1.537 1.00 0.00 C ATOM 816 CE3 TRP A 20 -20.718 -5.511 2.136 1.00 0.00 C ATOM 817 CZ2 TRP A 20 -23.169 -4.311 2.865 1.00 0.00 C ATOM 818 CZ3 TRP A 20 -21.123 -5.446 3.456 1.00 0.00 C ATOM 819 CH2 TRP A 20 -22.339 -4.850 3.809 1.00 0.00 C ATOM 0 HA TRP A 20 -21.149 -5.501 -3.103 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -19.650 -5.953 -0.520 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -19.750 -4.495 -1.487 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -22.818 -3.969 -1.707 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -24.283 -3.459 0.361 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -19.779 -5.974 1.871 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -24.107 -3.852 3.141 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -20.491 -5.862 4.227 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -22.628 -4.815 4.849 1.00 0.00 H new ATOM 830 N LYS A 21 -18.503 -7.007 -2.181 1.00 0.00 N ATOM 831 CA LYS A 21 -17.306 -7.711 -2.611 1.00 0.00 C ATOM 832 C LYS A 21 -16.677 -8.442 -1.437 1.00 0.00 C ATOM 833 O LYS A 21 -16.693 -7.947 -0.313 1.00 0.00 O ATOM 834 CB LYS A 21 -16.301 -6.733 -3.224 1.00 0.00 C ATOM 835 CG LYS A 21 -15.795 -7.162 -4.591 1.00 0.00 C ATOM 836 CD LYS A 21 -16.635 -6.563 -5.707 1.00 0.00 C ATOM 837 CE LYS A 21 -16.427 -7.302 -7.021 1.00 0.00 C ATOM 838 NZ LYS A 21 -17.516 -7.030 -7.996 1.00 0.00 N ATOM 0 H LYS A 21 -18.418 -6.559 -1.269 1.00 0.00 H new ATOM 0 HA LYS A 21 -17.587 -8.441 -3.370 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -16.767 -5.751 -3.309 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -15.452 -6.625 -2.548 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.756 -6.853 -4.709 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -15.814 -8.249 -4.663 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -17.689 -6.600 -5.431 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -16.376 -5.512 -5.835 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -15.471 -7.007 -7.455 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -16.373 -8.374 -6.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -17.333 -7.554 -8.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -18.426 -7.335 -7.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -17.552 -6.011 -8.201 1.00 0.00 H new ATOM 852 N ARG A 22 -16.135 -9.619 -1.701 1.00 0.00 N ATOM 853 CA ARG A 22 -15.529 -10.436 -0.660 1.00 0.00 C ATOM 854 C ARG A 22 -14.135 -9.925 -0.304 1.00 0.00 C ATOM 855 O ARG A 22 -13.350 -9.575 -1.187 1.00 0.00 O ATOM 856 CB ARG A 22 -15.448 -11.892 -1.124 1.00 0.00 C ATOM 857 CG ARG A 22 -15.639 -12.902 -0.010 1.00 0.00 C ATOM 858 CD ARG A 22 -14.339 -13.163 0.729 1.00 0.00 C ATOM 859 NE ARG A 22 -14.150 -14.576 1.028 1.00 0.00 N ATOM 860 CZ ARG A 22 -13.033 -15.080 1.539 1.00 0.00 C ATOM 861 NH1 ARG A 22 -11.979 -14.302 1.754 1.00 0.00 N ATOM 862 NH2 ARG A 22 -12.963 -16.372 1.813 1.00 0.00 N ATOM 0 H ARG A 22 -16.102 -10.033 -2.633 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.153 -10.373 0.232 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -16.205 -12.062 -1.889 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -14.478 -12.061 -1.592 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -16.390 -12.536 0.690 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -16.018 -13.836 -0.425 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.503 -12.806 0.128 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.330 -12.593 1.658 1.00 0.00 H new ATOM 0 HE ARG A 22 -14.921 -15.215 0.834 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.023 -13.309 1.526 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.125 -14.698 2.147 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -13.765 -16.976 1.632 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -12.107 -16.764 2.206 1.00 0.00 H new ATOM 876 N CYS A 23 -13.844 -9.882 0.993 1.00 0.00 N ATOM 877 CA CYS A 23 -12.537 -9.471 1.487 1.00 0.00 C ATOM 878 C CYS A 23 -11.426 -10.390 0.989 1.00 0.00 C ATOM 879 O CYS A 23 -11.650 -11.574 0.713 1.00 0.00 O ATOM 880 CB CYS A 23 -12.512 -9.498 3.011 1.00 0.00 C ATOM 881 SG CYS A 23 -13.145 -8.024 3.827 1.00 0.00 S ATOM 0 H CYS A 23 -14.506 -10.131 1.728 1.00 0.00 H new ATOM 0 HA CYS A 23 -12.366 -8.461 1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -13.092 -10.356 3.351 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.484 -9.658 3.337 1.00 0.00 H new ATOM 0 HG CYS A 23 -12.296 -7.629 4.729 1.00 0.00 H new ATOM 886 N ALA A 24 -10.226 -9.846 0.922 1.00 0.00 N ATOM 887 CA ALA A 24 -9.055 -10.622 0.562 1.00 0.00 C ATOM 888 C ALA A 24 -8.108 -10.740 1.755 1.00 0.00 C ATOM 889 O ALA A 24 -7.355 -11.709 1.871 1.00 0.00 O ATOM 890 CB ALA A 24 -8.346 -9.991 -0.624 1.00 0.00 C ATOM 0 H ALA A 24 -10.036 -8.862 1.114 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.375 -11.624 0.277 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.469 -10.585 -0.882 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.024 -9.956 -1.477 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.035 -8.979 -0.366 1.00 0.00 H new ATOM 896 N GLY A 25 -8.161 -9.754 2.643 1.00 0.00 N ATOM 897 CA GLY A 25 -7.288 -9.737 3.797 1.00 0.00 C ATOM 898 C GLY A 25 -7.986 -10.139 5.085 1.00 0.00 C ATOM 899 O GLY A 25 -7.446 -10.938 5.857 1.00 0.00 O ATOM 0 H GLY A 25 -8.799 -8.961 2.581 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.450 -10.412 3.620 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.872 -8.736 3.914 1.00 0.00 H new ATOM 903 N CYS A 26 -9.172 -9.583 5.335 1.00 0.00 N ATOM 904 CA CYS A 26 -9.916 -9.901 6.552 1.00 0.00 C ATOM 905 C CYS A 26 -10.561 -11.284 6.447 1.00 0.00 C ATOM 906 O CYS A 26 -9.958 -12.297 6.811 1.00 0.00 O ATOM 907 CB CYS A 26 -11.001 -8.854 6.840 1.00 0.00 C ATOM 908 SG CYS A 26 -10.582 -7.140 6.374 1.00 0.00 S ATOM 0 H CYS A 26 -9.634 -8.916 4.717 1.00 0.00 H new ATOM 0 HA CYS A 26 -9.202 -9.896 7.375 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.910 -9.144 6.313 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.230 -8.877 7.905 1.00 0.00 H new ATOM 0 HG CYS A 26 -10.252 -7.100 5.117 1.00 0.00 H new ATOM 913 N GLY A 27 -11.789 -11.310 5.948 1.00 0.00 N ATOM 914 CA GLY A 27 -12.534 -12.546 5.859 1.00 0.00 C ATOM 915 C GLY A 27 -14.024 -12.307 5.953 1.00 0.00 C ATOM 916 O GLY A 27 -14.673 -12.729 6.911 1.00 0.00 O ATOM 0 H GLY A 27 -12.284 -10.489 5.601 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -12.304 -13.043 4.917 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.222 -13.218 6.658 1.00 0.00 H new ATOM 920 N GLY A 28 -14.551 -11.603 4.967 1.00 0.00 N ATOM 921 CA GLY A 28 -15.967 -11.312 4.918 1.00 0.00 C ATOM 922 C GLY A 28 -16.320 -10.538 3.671 1.00 0.00 C ATOM 923 O GLY A 28 -15.896 -10.900 2.574 1.00 0.00 O ATOM 0 H GLY A 28 -14.014 -11.222 4.188 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -16.534 -12.243 4.945 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -16.254 -10.738 5.799 1.00 0.00 H new ATOM 927 N LYS A 29 -17.091 -9.476 3.829 1.00 0.00 N ATOM 928 CA LYS A 29 -17.386 -8.591 2.714 1.00 0.00 C ATOM 929 C LYS A 29 -16.888 -7.187 3.014 1.00 0.00 C ATOM 930 O LYS A 29 -16.966 -6.715 4.150 1.00 0.00 O ATOM 931 CB LYS A 29 -18.884 -8.557 2.382 1.00 0.00 C ATOM 932 CG LYS A 29 -19.786 -9.105 3.470 1.00 0.00 C ATOM 933 CD LYS A 29 -21.099 -9.609 2.891 1.00 0.00 C ATOM 934 CE LYS A 29 -22.290 -8.960 3.570 1.00 0.00 C ATOM 935 NZ LYS A 29 -22.634 -9.638 4.847 1.00 0.00 N ATOM 0 H LYS A 29 -17.522 -9.206 4.713 1.00 0.00 H new ATOM 0 HA LYS A 29 -16.866 -8.985 1.841 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -19.173 -7.527 2.174 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -19.053 -9.126 1.468 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -19.280 -9.917 3.992 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -19.985 -8.327 4.208 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -21.130 -9.401 1.822 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -21.158 -10.691 3.007 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -22.070 -7.910 3.764 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -23.150 -8.988 2.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -23.453 -9.166 5.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -22.868 -10.634 4.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -21.822 -9.589 5.495 1.00 0.00 H new ATOM 949 N ILE A 30 -16.373 -6.532 1.988 1.00 0.00 N ATOM 950 CA ILE A 30 -15.823 -5.197 2.122 1.00 0.00 C ATOM 951 C ILE A 30 -16.919 -4.182 2.433 1.00 0.00 C ATOM 952 O ILE A 30 -17.751 -3.855 1.583 1.00 0.00 O ATOM 953 CB ILE A 30 -15.057 -4.801 0.842 1.00 0.00 C ATOM 954 CG1 ILE A 30 -13.771 -5.624 0.745 1.00 0.00 C ATOM 955 CG2 ILE A 30 -14.746 -3.311 0.823 1.00 0.00 C ATOM 956 CD1 ILE A 30 -13.518 -6.203 -0.627 1.00 0.00 C ATOM 0 H ILE A 30 -16.325 -6.910 1.042 1.00 0.00 H new ATOM 0 HA ILE A 30 -15.123 -5.198 2.958 1.00 0.00 H new ATOM 0 HB ILE A 30 -15.686 -5.012 -0.022 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -12.926 -4.994 1.025 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -13.816 -6.437 1.469 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -14.206 -3.064 -0.091 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -15.677 -2.745 0.859 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -14.132 -3.056 1.687 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -12.589 -6.773 -0.616 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -14.343 -6.860 -0.902 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -13.439 -5.395 -1.354 1.00 0.00 H new ATOM 968 N ALA A 31 -16.910 -3.689 3.665 1.00 0.00 N ATOM 969 CA ALA A 31 -17.895 -2.717 4.112 1.00 0.00 C ATOM 970 C ALA A 31 -17.322 -1.306 4.087 1.00 0.00 C ATOM 971 O ALA A 31 -17.722 -0.443 4.869 1.00 0.00 O ATOM 972 CB ALA A 31 -18.387 -3.074 5.506 1.00 0.00 C ATOM 0 H ALA A 31 -16.226 -3.950 4.375 1.00 0.00 H new ATOM 0 HA ALA A 31 -18.741 -2.744 3.425 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -19.124 -2.340 5.831 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -18.844 -4.063 5.488 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -17.546 -3.075 6.199 1.00 0.00 H new ATOM 978 N ASP A 32 -16.378 -1.082 3.187 1.00 0.00 N ATOM 979 CA ASP A 32 -15.783 0.237 3.021 1.00 0.00 C ATOM 980 C ASP A 32 -16.484 0.971 1.895 1.00 0.00 C ATOM 981 O ASP A 32 -17.419 0.444 1.291 1.00 0.00 O ATOM 982 CB ASP A 32 -14.288 0.126 2.706 1.00 0.00 C ATOM 983 CG ASP A 32 -13.435 -0.083 3.939 1.00 0.00 C ATOM 984 OD1 ASP A 32 -13.892 -0.765 4.880 1.00 0.00 O ATOM 985 OD2 ASP A 32 -12.283 0.391 3.961 1.00 0.00 O ATOM 0 H ASP A 32 -16.006 -1.795 2.560 1.00 0.00 H new ATOM 0 HA ASP A 32 -15.900 0.789 3.954 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -14.129 -0.703 2.017 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -13.962 1.032 2.195 1.00 0.00 H new ATOM 990 N ARG A 33 -16.039 2.181 1.610 1.00 0.00 N ATOM 991 CA ARG A 33 -16.591 2.944 0.508 1.00 0.00 C ATOM 992 C ARG A 33 -15.668 2.845 -0.698 1.00 0.00 C ATOM 993 O ARG A 33 -16.093 2.477 -1.793 1.00 0.00 O ATOM 994 CB ARG A 33 -16.788 4.407 0.910 1.00 0.00 C ATOM 995 CG ARG A 33 -17.419 5.256 -0.182 1.00 0.00 C ATOM 996 CD ARG A 33 -18.232 6.401 0.397 1.00 0.00 C ATOM 997 NE ARG A 33 -19.562 5.971 0.818 1.00 0.00 N ATOM 998 CZ ARG A 33 -20.502 6.795 1.280 1.00 0.00 C ATOM 999 NH1 ARG A 33 -20.241 8.091 1.426 1.00 0.00 N ATOM 1000 NH2 ARG A 33 -21.697 6.318 1.611 1.00 0.00 N ATOM 0 H ARG A 33 -15.298 2.655 2.126 1.00 0.00 H new ATOM 0 HA ARG A 33 -17.565 2.530 0.246 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -17.415 4.450 1.800 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -15.822 4.835 1.180 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -16.638 5.655 -0.830 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -18.061 4.632 -0.804 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -17.702 6.827 1.249 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -18.326 7.192 -0.348 1.00 0.00 H new ATOM 0 HE ARG A 33 -19.786 4.978 0.755 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -19.320 8.456 1.184 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -20.962 8.720 1.780 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -21.894 5.322 1.511 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -22.417 6.948 1.965 1.00 0.00 H new ATOM 1014 N PHE A 34 -14.404 3.165 -0.486 1.00 0.00 N ATOM 1015 CA PHE A 34 -13.416 3.117 -1.552 1.00 0.00 C ATOM 1016 C PHE A 34 -12.582 1.851 -1.454 1.00 0.00 C ATOM 1017 O PHE A 34 -11.976 1.573 -0.419 1.00 0.00 O ATOM 1018 CB PHE A 34 -12.522 4.356 -1.512 1.00 0.00 C ATOM 1019 CG PHE A 34 -13.025 5.464 -2.391 1.00 0.00 C ATOM 1020 CD1 PHE A 34 -14.321 5.937 -2.250 1.00 0.00 C ATOM 1021 CD2 PHE A 34 -12.211 6.023 -3.363 1.00 0.00 C ATOM 1022 CE1 PHE A 34 -14.798 6.946 -3.062 1.00 0.00 C ATOM 1023 CE2 PHE A 34 -12.681 7.037 -4.177 1.00 0.00 C ATOM 1024 CZ PHE A 34 -13.976 7.499 -4.027 1.00 0.00 C ATOM 0 H PHE A 34 -14.035 3.462 0.417 1.00 0.00 H new ATOM 0 HA PHE A 34 -13.943 3.105 -2.506 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -12.453 4.716 -0.485 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -11.514 4.081 -1.822 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -14.965 5.510 -1.495 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -11.200 5.663 -3.486 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -15.811 7.303 -2.944 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -12.037 7.468 -4.930 1.00 0.00 H new ATOM 0 HZ PHE A 34 -14.345 8.290 -4.663 1.00 0.00 H new ATOM 1034 N LEU A 35 -12.572 1.076 -2.524 1.00 0.00 N ATOM 1035 CA LEU A 35 -11.784 -0.142 -2.561 1.00 0.00 C ATOM 1036 C LEU A 35 -10.490 0.086 -3.329 1.00 0.00 C ATOM 1037 O LEU A 35 -10.423 0.929 -4.230 1.00 0.00 O ATOM 1038 CB LEU A 35 -12.582 -1.299 -3.171 1.00 0.00 C ATOM 1039 CG LEU A 35 -13.583 -0.913 -4.258 1.00 0.00 C ATOM 1040 CD1 LEU A 35 -13.422 -1.812 -5.472 1.00 0.00 C ATOM 1041 CD2 LEU A 35 -15.002 -0.995 -3.724 1.00 0.00 C ATOM 0 H LEU A 35 -13.099 1.268 -3.376 1.00 0.00 H new ATOM 0 HA LEU A 35 -11.534 -0.415 -1.536 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -11.879 -2.020 -3.589 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -13.121 -1.806 -2.371 1.00 0.00 H new ATOM 0 HG LEU A 35 -13.385 0.115 -4.560 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -14.143 -1.523 -6.237 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -12.412 -1.710 -5.869 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -13.596 -2.848 -5.183 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -15.703 -0.717 -4.511 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -15.209 -2.014 -3.397 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -15.113 -0.313 -2.881 1.00 0.00 H new ATOM 1053 N LEU A 36 -9.466 -0.662 -2.961 1.00 0.00 N ATOM 1054 CA LEU A 36 -8.148 -0.508 -3.539 1.00 0.00 C ATOM 1055 C LEU A 36 -7.745 -1.761 -4.304 1.00 0.00 C ATOM 1056 O LEU A 36 -8.093 -2.880 -3.917 1.00 0.00 O ATOM 1057 CB LEU A 36 -7.115 -0.232 -2.439 1.00 0.00 C ATOM 1058 CG LEU A 36 -7.263 1.098 -1.687 1.00 0.00 C ATOM 1059 CD1 LEU A 36 -7.612 2.232 -2.639 1.00 0.00 C ATOM 1060 CD2 LEU A 36 -8.304 0.984 -0.582 1.00 0.00 C ATOM 0 H LEU A 36 -9.527 -1.393 -2.252 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.179 0.335 -4.229 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -7.163 -1.043 -1.713 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.122 -0.264 -2.886 1.00 0.00 H new ATOM 0 HG LEU A 36 -6.302 1.329 -1.228 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -7.710 3.161 -2.078 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -6.822 2.339 -3.382 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -8.554 2.009 -3.140 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -8.391 1.939 -0.064 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -9.268 0.718 -1.016 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -8.000 0.213 0.126 1.00 0.00 H new ATOM 1072 N TYR A 37 -7.034 -1.560 -5.399 1.00 0.00 N ATOM 1073 CA TYR A 37 -6.444 -2.653 -6.154 1.00 0.00 C ATOM 1074 C TYR A 37 -5.015 -2.881 -5.697 1.00 0.00 C ATOM 1075 O TYR A 37 -4.318 -1.933 -5.332 1.00 0.00 O ATOM 1076 CB TYR A 37 -6.435 -2.324 -7.641 1.00 0.00 C ATOM 1077 CG TYR A 37 -7.416 -3.112 -8.463 1.00 0.00 C ATOM 1078 CD1 TYR A 37 -7.519 -4.491 -8.339 1.00 0.00 C ATOM 1079 CD2 TYR A 37 -8.233 -2.473 -9.380 1.00 0.00 C ATOM 1080 CE1 TYR A 37 -8.413 -5.209 -9.108 1.00 0.00 C ATOM 1081 CE2 TYR A 37 -9.128 -3.177 -10.152 1.00 0.00 C ATOM 1082 CZ TYR A 37 -9.217 -4.546 -10.016 1.00 0.00 C ATOM 1083 OH TYR A 37 -10.110 -5.254 -10.792 1.00 0.00 O ATOM 0 H TYR A 37 -6.849 -0.636 -5.790 1.00 0.00 H new ATOM 0 HA TYR A 37 -7.038 -3.550 -5.983 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -6.647 -1.262 -7.766 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.432 -2.497 -8.032 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -6.890 -5.010 -7.630 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.166 -1.401 -9.491 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -8.484 -6.281 -9.001 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -9.758 -2.660 -10.861 1.00 0.00 H new ATOM 0 HH TYR A 37 -10.738 -5.734 -10.213 1.00 0.00 H new ATOM 1093 N ALA A 38 -4.583 -4.128 -5.732 1.00 0.00 N ATOM 1094 CA ALA A 38 -3.216 -4.470 -5.384 1.00 0.00 C ATOM 1095 C ALA A 38 -2.805 -5.760 -6.075 1.00 0.00 C ATOM 1096 O ALA A 38 -2.500 -5.764 -7.268 1.00 0.00 O ATOM 1097 CB ALA A 38 -3.054 -4.587 -3.873 1.00 0.00 C ATOM 0 H ALA A 38 -5.162 -4.924 -5.999 1.00 0.00 H new ATOM 0 HA ALA A 38 -2.561 -3.670 -5.728 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.021 -4.844 -3.637 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.307 -3.636 -3.405 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.717 -5.365 -3.495 1.00 0.00 H new ATOM 1103 N MET A 39 -2.838 -6.861 -5.338 1.00 0.00 N ATOM 1104 CA MET A 39 -2.445 -8.154 -5.877 1.00 0.00 C ATOM 1105 C MET A 39 -3.622 -8.839 -6.572 1.00 0.00 C ATOM 1106 O MET A 39 -4.008 -9.949 -6.202 1.00 0.00 O ATOM 1107 CB MET A 39 -1.896 -9.047 -4.761 1.00 0.00 C ATOM 1108 CG MET A 39 -0.649 -9.825 -5.156 1.00 0.00 C ATOM 1109 SD MET A 39 0.145 -10.632 -3.748 1.00 0.00 S ATOM 1110 CE MET A 39 0.080 -9.328 -2.520 1.00 0.00 C ATOM 0 H MET A 39 -3.134 -6.884 -4.362 1.00 0.00 H new ATOM 0 HA MET A 39 -1.662 -7.990 -6.618 1.00 0.00 H new ATOM 0 HB2 MET A 39 -1.668 -8.429 -3.893 1.00 0.00 H new ATOM 0 HB3 MET A 39 -2.671 -9.751 -4.457 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.915 -10.578 -5.898 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.062 -9.148 -5.630 1.00 0.00 H new ATOM 0 HE1 MET A 39 0.866 -9.485 -1.781 1.00 0.00 H new ATOM 0 HE2 MET A 39 0.226 -8.363 -3.006 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.891 -9.342 -2.025 1.00 0.00 H new ATOM 1120 N ASP A 40 -4.216 -8.140 -7.548 1.00 0.00 N ATOM 1121 CA ASP A 40 -5.262 -8.697 -8.421 1.00 0.00 C ATOM 1122 C ASP A 40 -6.605 -8.856 -7.706 1.00 0.00 C ATOM 1123 O ASP A 40 -7.622 -9.135 -8.342 1.00 0.00 O ATOM 1124 CB ASP A 40 -4.822 -10.047 -8.997 1.00 0.00 C ATOM 1125 CG ASP A 40 -5.179 -10.203 -10.459 1.00 0.00 C ATOM 1126 OD1 ASP A 40 -4.524 -9.559 -11.304 1.00 0.00 O ATOM 1127 OD2 ASP A 40 -6.099 -10.987 -10.770 1.00 0.00 O ATOM 0 H ASP A 40 -3.985 -7.169 -7.756 1.00 0.00 H new ATOM 0 HA ASP A 40 -5.404 -7.980 -9.230 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -3.744 -10.154 -8.877 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.288 -10.850 -8.426 1.00 0.00 H new ATOM 1132 N SER A 41 -6.617 -8.667 -6.395 1.00 0.00 N ATOM 1133 CA SER A 41 -7.823 -8.873 -5.616 1.00 0.00 C ATOM 1134 C SER A 41 -8.452 -7.539 -5.235 1.00 0.00 C ATOM 1135 O SER A 41 -7.856 -6.479 -5.446 1.00 0.00 O ATOM 1136 CB SER A 41 -7.485 -9.687 -4.366 1.00 0.00 C ATOM 1137 OG SER A 41 -6.090 -9.939 -4.296 1.00 0.00 O ATOM 0 H SER A 41 -5.806 -8.372 -5.852 1.00 0.00 H new ATOM 0 HA SER A 41 -8.547 -9.423 -6.217 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.808 -9.147 -3.476 1.00 0.00 H new ATOM 0 HB3 SER A 41 -8.030 -10.631 -4.382 1.00 0.00 H new ATOM 0 HG SER A 41 -5.725 -9.532 -3.483 1.00 0.00 H new ATOM 1143 N TYR A 42 -9.659 -7.595 -4.699 1.00 0.00 N ATOM 1144 CA TYR A 42 -10.339 -6.401 -4.223 1.00 0.00 C ATOM 1145 C TYR A 42 -10.070 -6.201 -2.740 1.00 0.00 C ATOM 1146 O TYR A 42 -10.406 -7.053 -1.918 1.00 0.00 O ATOM 1147 CB TYR A 42 -11.846 -6.502 -4.464 1.00 0.00 C ATOM 1148 CG TYR A 42 -12.256 -6.272 -5.902 1.00 0.00 C ATOM 1149 CD1 TYR A 42 -11.789 -7.093 -6.920 1.00 0.00 C ATOM 1150 CD2 TYR A 42 -13.117 -5.238 -6.240 1.00 0.00 C ATOM 1151 CE1 TYR A 42 -12.163 -6.886 -8.231 1.00 0.00 C ATOM 1152 CE2 TYR A 42 -13.497 -5.026 -7.550 1.00 0.00 C ATOM 1153 CZ TYR A 42 -13.018 -5.852 -8.541 1.00 0.00 C ATOM 1154 OH TYR A 42 -13.395 -5.646 -9.846 1.00 0.00 O ATOM 0 H TYR A 42 -10.191 -8.458 -4.582 1.00 0.00 H new ATOM 0 HA TYR A 42 -9.953 -5.546 -4.778 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.188 -7.489 -4.153 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.354 -5.774 -3.831 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -11.121 -7.908 -6.681 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -13.496 -4.588 -5.465 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -11.787 -7.532 -9.011 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -14.167 -4.216 -7.796 1.00 0.00 H new ATOM 0 HH TYR A 42 -14.001 -4.878 -9.894 1.00 0.00 H new ATOM 1164 N TRP A 43 -9.453 -5.083 -2.405 1.00 0.00 N ATOM 1165 CA TRP A 43 -9.139 -4.776 -1.019 1.00 0.00 C ATOM 1166 C TRP A 43 -9.801 -3.472 -0.603 1.00 0.00 C ATOM 1167 O TRP A 43 -10.208 -2.680 -1.443 1.00 0.00 O ATOM 1168 CB TRP A 43 -7.623 -4.649 -0.804 1.00 0.00 C ATOM 1169 CG TRP A 43 -6.791 -5.652 -1.547 1.00 0.00 C ATOM 1170 CD1 TRP A 43 -6.525 -5.666 -2.885 1.00 0.00 C ATOM 1171 CD2 TRP A 43 -6.087 -6.766 -0.987 1.00 0.00 C ATOM 1172 NE1 TRP A 43 -5.726 -6.737 -3.197 1.00 0.00 N ATOM 1173 CE2 TRP A 43 -5.436 -7.423 -2.050 1.00 0.00 C ATOM 1174 CE3 TRP A 43 -5.948 -7.281 0.304 1.00 0.00 C ATOM 1175 CZ2 TRP A 43 -4.661 -8.560 -1.859 1.00 0.00 C ATOM 1176 CZ3 TRP A 43 -5.175 -8.408 0.491 1.00 0.00 C ATOM 1177 CH2 TRP A 43 -4.539 -9.038 -0.587 1.00 0.00 C ATOM 0 H TRP A 43 -9.158 -4.371 -3.073 1.00 0.00 H new ATOM 0 HA TRP A 43 -9.517 -5.598 -0.411 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -7.311 -3.648 -1.103 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -7.413 -4.743 0.261 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -6.890 -4.939 -3.596 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -5.401 -6.982 -4.132 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -6.437 -6.805 1.141 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -4.172 -9.049 -2.689 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -5.058 -8.812 1.486 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -3.941 -9.919 -0.407 1.00 0.00 H new ATOM 1188 N HIS A 44 -9.931 -3.271 0.691 1.00 0.00 N ATOM 1189 CA HIS A 44 -10.324 -1.967 1.229 1.00 0.00 C ATOM 1190 C HIS A 44 -9.257 -1.493 2.201 1.00 0.00 C ATOM 1191 O HIS A 44 -8.177 -2.074 2.253 1.00 0.00 O ATOM 1192 CB HIS A 44 -11.700 -2.009 1.919 1.00 0.00 C ATOM 1193 CG HIS A 44 -11.863 -3.122 2.902 1.00 0.00 C ATOM 1194 ND1 HIS A 44 -12.558 -3.038 4.103 1.00 0.00 N ATOM 1195 CD2 HIS A 44 -11.399 -4.379 2.836 1.00 0.00 C ATOM 1196 CE1 HIS A 44 -12.476 -4.245 4.696 1.00 0.00 C ATOM 1197 NE2 HIS A 44 -11.781 -5.056 3.951 1.00 0.00 N ATOM 0 H HIS A 44 -9.772 -3.989 1.398 1.00 0.00 H new ATOM 0 HA HIS A 44 -10.413 -1.268 0.397 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -11.865 -1.061 2.431 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -12.473 -2.098 1.156 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -13.040 -2.216 4.467 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -10.814 -4.788 2.025 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -12.920 -4.501 5.647 1.00 0.00 H new ATOM 1205 N SER A 45 -9.555 -0.467 2.982 1.00 0.00 N ATOM 1206 CA SER A 45 -8.583 0.085 3.918 1.00 0.00 C ATOM 1207 C SER A 45 -8.172 -0.948 4.977 1.00 0.00 C ATOM 1208 O SER A 45 -7.059 -0.906 5.496 1.00 0.00 O ATOM 1209 CB SER A 45 -9.160 1.333 4.584 1.00 0.00 C ATOM 1210 OG SER A 45 -10.174 1.917 3.779 1.00 0.00 O ATOM 0 H SER A 45 -10.461 0.002 2.988 1.00 0.00 H new ATOM 0 HA SER A 45 -7.687 0.356 3.360 1.00 0.00 H new ATOM 0 HB2 SER A 45 -9.570 1.072 5.560 1.00 0.00 H new ATOM 0 HB3 SER A 45 -8.365 2.058 4.756 1.00 0.00 H new ATOM 0 HG SER A 45 -11.040 1.517 4.003 1.00 0.00 H new ATOM 1216 N ARG A 46 -9.069 -1.882 5.282 1.00 0.00 N ATOM 1217 CA ARG A 46 -8.793 -2.908 6.281 1.00 0.00 C ATOM 1218 C ARG A 46 -8.162 -4.154 5.657 1.00 0.00 C ATOM 1219 O ARG A 46 -7.503 -4.932 6.346 1.00 0.00 O ATOM 1220 CB ARG A 46 -10.076 -3.288 7.016 1.00 0.00 C ATOM 1221 CG ARG A 46 -10.002 -3.050 8.512 1.00 0.00 C ATOM 1222 CD ARG A 46 -9.863 -4.357 9.281 1.00 0.00 C ATOM 1223 NE ARG A 46 -11.118 -5.108 9.312 1.00 0.00 N ATOM 1224 CZ ARG A 46 -12.153 -4.797 10.094 1.00 0.00 C ATOM 1225 NH1 ARG A 46 -12.077 -3.775 10.937 1.00 0.00 N ATOM 1226 NH2 ARG A 46 -13.265 -5.521 10.044 1.00 0.00 N ATOM 0 H ARG A 46 -9.992 -1.949 4.852 1.00 0.00 H new ATOM 0 HA ARG A 46 -8.078 -2.491 6.990 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -10.906 -2.714 6.604 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -10.294 -4.340 6.833 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -9.154 -2.403 8.737 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -10.899 -2.526 8.843 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -9.086 -4.968 8.821 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -9.541 -4.146 10.301 1.00 0.00 H new ATOM 0 HE ARG A 46 -11.207 -5.918 8.699 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -11.223 -3.220 10.991 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -12.873 -3.544 11.531 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -13.328 -6.315 9.407 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -14.056 -5.283 10.642 1.00 0.00 H new ATOM 1240 N CYS A 47 -8.370 -4.347 4.361 1.00 0.00 N ATOM 1241 CA CYS A 47 -7.790 -5.484 3.663 1.00 0.00 C ATOM 1242 C CYS A 47 -6.386 -5.133 3.181 1.00 0.00 C ATOM 1243 O CYS A 47 -5.419 -5.843 3.463 1.00 0.00 O ATOM 1244 CB CYS A 47 -8.665 -5.884 2.471 1.00 0.00 C ATOM 1245 SG CYS A 47 -9.694 -7.368 2.738 1.00 0.00 S ATOM 0 H CYS A 47 -8.934 -3.732 3.774 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.734 -6.326 4.353 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -9.317 -5.047 2.221 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -8.022 -6.056 1.608 1.00 0.00 H new ATOM 0 HG CYS A 47 -10.847 -7.015 3.224 1.00 0.00 H new ATOM 1250 N LEU A 48 -6.292 -4.022 2.465 1.00 0.00 N ATOM 1251 CA LEU A 48 -5.032 -3.552 1.929 1.00 0.00 C ATOM 1252 C LEU A 48 -4.236 -2.835 3.009 1.00 0.00 C ATOM 1253 O LEU A 48 -4.351 -1.624 3.182 1.00 0.00 O ATOM 1254 CB LEU A 48 -5.285 -2.608 0.752 1.00 0.00 C ATOM 1255 CG LEU A 48 -4.507 -2.908 -0.535 1.00 0.00 C ATOM 1256 CD1 LEU A 48 -3.860 -1.641 -1.052 1.00 0.00 C ATOM 1257 CD2 LEU A 48 -3.459 -3.993 -0.313 1.00 0.00 C ATOM 0 H LEU A 48 -7.088 -3.425 2.242 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.457 -4.409 1.580 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.350 -2.626 0.521 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.045 -1.593 1.069 1.00 0.00 H new ATOM 0 HG LEU A 48 -5.210 -3.280 -1.280 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.309 -1.861 -1.966 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -4.630 -0.899 -1.262 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.174 -1.250 -0.300 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.926 -4.181 -1.245 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.752 -3.665 0.449 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.948 -4.910 0.016 1.00 0.00 H new ATOM 1269 N LYS A 49 -3.468 -3.599 3.763 1.00 0.00 N ATOM 1270 CA LYS A 49 -2.594 -3.038 4.776 1.00 0.00 C ATOM 1271 C LYS A 49 -1.321 -3.855 4.873 1.00 0.00 C ATOM 1272 O LYS A 49 -1.185 -4.891 4.221 1.00 0.00 O ATOM 1273 CB LYS A 49 -3.290 -3.000 6.144 1.00 0.00 C ATOM 1274 CG LYS A 49 -4.355 -4.073 6.333 1.00 0.00 C ATOM 1275 CD LYS A 49 -3.800 -5.304 7.035 1.00 0.00 C ATOM 1276 CE LYS A 49 -4.678 -6.524 6.794 1.00 0.00 C ATOM 1277 NZ LYS A 49 -3.875 -7.761 6.616 1.00 0.00 N ATOM 0 H LYS A 49 -3.432 -4.616 3.692 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.349 -2.017 4.485 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.538 -3.109 6.925 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -3.749 -2.021 6.278 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -5.182 -3.665 6.914 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -4.758 -4.360 5.362 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -2.790 -5.504 6.677 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -3.727 -5.112 8.106 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.359 -6.652 7.635 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -5.292 -6.360 5.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -4.511 -8.568 6.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -3.243 -7.650 5.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -3.308 -7.933 7.471 1.00 0.00 H new ATOM 1291 N CYS A 50 -0.397 -3.383 5.685 1.00 0.00 N ATOM 1292 CA CYS A 50 0.815 -4.115 5.961 1.00 0.00 C ATOM 1293 C CYS A 50 0.504 -5.275 6.895 1.00 0.00 C ATOM 1294 O CYS A 50 -0.187 -5.104 7.898 1.00 0.00 O ATOM 1295 CB CYS A 50 1.827 -3.171 6.595 1.00 0.00 C ATOM 1296 SG CYS A 50 3.422 -3.918 7.056 1.00 0.00 S ATOM 0 H CYS A 50 -0.467 -2.487 6.168 1.00 0.00 H new ATOM 0 HA CYS A 50 1.233 -4.517 5.038 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.017 -2.352 5.901 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.379 -2.734 7.488 1.00 0.00 H new ATOM 0 HG CYS A 50 4.343 -3.000 7.071 1.00 0.00 H new ATOM 1301 N SER A 51 1.004 -6.451 6.563 1.00 0.00 N ATOM 1302 CA SER A 51 0.773 -7.631 7.382 1.00 0.00 C ATOM 1303 C SER A 51 1.704 -7.642 8.594 1.00 0.00 C ATOM 1304 O SER A 51 1.609 -8.515 9.457 1.00 0.00 O ATOM 1305 CB SER A 51 0.973 -8.895 6.544 1.00 0.00 C ATOM 1306 OG SER A 51 0.589 -8.676 5.192 1.00 0.00 O ATOM 0 H SER A 51 1.573 -6.616 5.733 1.00 0.00 H new ATOM 0 HA SER A 51 -0.254 -7.605 7.745 1.00 0.00 H new ATOM 0 HB2 SER A 51 2.019 -9.200 6.584 1.00 0.00 H new ATOM 0 HB3 SER A 51 0.386 -9.711 6.965 1.00 0.00 H new ATOM 0 HG SER A 51 1.354 -8.330 4.687 1.00 0.00 H new ATOM 1312 N SER A 52 2.591 -6.660 8.659 1.00 0.00 N ATOM 1313 CA SER A 52 3.588 -6.607 9.714 1.00 0.00 C ATOM 1314 C SER A 52 3.227 -5.579 10.788 1.00 0.00 C ATOM 1315 O SER A 52 3.231 -5.898 11.979 1.00 0.00 O ATOM 1316 CB SER A 52 4.961 -6.302 9.117 1.00 0.00 C ATOM 1317 OG SER A 52 4.921 -6.369 7.698 1.00 0.00 O ATOM 0 H SER A 52 2.639 -5.889 7.992 1.00 0.00 H new ATOM 0 HA SER A 52 3.616 -7.583 10.199 1.00 0.00 H new ATOM 0 HB2 SER A 52 5.286 -5.310 9.430 1.00 0.00 H new ATOM 0 HB3 SER A 52 5.694 -7.013 9.498 1.00 0.00 H new ATOM 0 HG SER A 52 4.704 -5.485 7.335 1.00 0.00 H new ATOM 1323 N CYS A 53 2.912 -4.350 10.382 1.00 0.00 N ATOM 1324 CA CYS A 53 2.593 -3.308 11.355 1.00 0.00 C ATOM 1325 C CYS A 53 1.132 -2.875 11.256 1.00 0.00 C ATOM 1326 O CYS A 53 0.642 -2.116 12.098 1.00 0.00 O ATOM 1327 CB CYS A 53 3.523 -2.102 11.189 1.00 0.00 C ATOM 1328 SG CYS A 53 3.311 -1.175 9.633 1.00 0.00 S ATOM 0 H CYS A 53 2.871 -4.055 9.406 1.00 0.00 H new ATOM 0 HA CYS A 53 2.748 -3.731 12.348 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.363 -1.421 12.025 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.555 -2.447 11.251 1.00 0.00 H new ATOM 0 HG CYS A 53 3.309 -2.003 8.631 1.00 0.00 H new ATOM 1333 N GLN A 54 0.449 -3.361 10.222 1.00 0.00 N ATOM 1334 CA GLN A 54 -0.967 -3.070 10.001 1.00 0.00 C ATOM 1335 C GLN A 54 -1.196 -1.594 9.689 1.00 0.00 C ATOM 1336 O GLN A 54 -2.276 -1.058 9.944 1.00 0.00 O ATOM 1337 CB GLN A 54 -1.810 -3.486 11.211 1.00 0.00 C ATOM 1338 CG GLN A 54 -1.890 -4.989 11.421 1.00 0.00 C ATOM 1339 CD GLN A 54 -3.147 -5.601 10.830 1.00 0.00 C ATOM 1340 OE1 GLN A 54 -4.244 -4.857 10.847 1.00 0.00 O flip ATOM 1341 NE2 GLN A 54 -3.135 -6.740 10.367 1.00 0.00 N flip ATOM 0 H GLN A 54 0.861 -3.968 9.513 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.282 -3.654 9.136 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -1.393 -3.026 12.107 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -2.819 -3.092 11.091 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -1.016 -5.461 10.972 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -1.854 -5.204 12.489 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -2.272 -7.283 10.371 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -3.988 -7.142 9.979 1.00 0.00 H new ATOM 1350 N ALA A 55 -0.177 -0.940 9.142 1.00 0.00 N ATOM 1351 CA ALA A 55 -0.295 0.453 8.736 1.00 0.00 C ATOM 1352 C ALA A 55 -1.291 0.589 7.593 1.00 0.00 C ATOM 1353 O ALA A 55 -1.464 -0.338 6.796 1.00 0.00 O ATOM 1354 CB ALA A 55 1.058 1.012 8.322 1.00 0.00 C ATOM 0 H ALA A 55 0.739 -1.353 8.970 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.657 1.026 9.589 1.00 0.00 H new ATOM 0 HB1 ALA A 55 0.945 2.054 8.023 1.00 0.00 H new ATOM 0 HB2 ALA A 55 1.750 0.949 9.162 1.00 0.00 H new ATOM 0 HB3 ALA A 55 1.450 0.434 7.485 1.00 0.00 H new ATOM 1360 N GLN A 56 -1.944 1.741 7.518 1.00 0.00 N ATOM 1361 CA GLN A 56 -2.943 1.993 6.498 1.00 0.00 C ATOM 1362 C GLN A 56 -2.328 2.013 5.106 1.00 0.00 C ATOM 1363 O GLN A 56 -1.635 2.960 4.726 1.00 0.00 O ATOM 1364 CB GLN A 56 -3.650 3.312 6.782 1.00 0.00 C ATOM 1365 CG GLN A 56 -5.000 3.124 7.430 1.00 0.00 C ATOM 1366 CD GLN A 56 -5.858 2.137 6.668 1.00 0.00 C ATOM 1367 OE1 GLN A 56 -6.306 2.415 5.553 1.00 0.00 O ATOM 1368 NE2 GLN A 56 -6.070 0.970 7.250 1.00 0.00 N ATOM 0 H GLN A 56 -1.795 2.520 8.160 1.00 0.00 H new ATOM 0 HA GLN A 56 -3.668 1.180 6.526 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -3.023 3.923 7.431 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -3.773 3.861 5.849 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -4.866 2.774 8.454 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -5.513 4.084 7.486 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -5.680 0.782 8.174 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -6.623 0.257 6.776 1.00 0.00 H new ATOM 1377 N LEU A 57 -2.577 0.954 4.356 1.00 0.00 N ATOM 1378 CA LEU A 57 -2.114 0.863 2.984 1.00 0.00 C ATOM 1379 C LEU A 57 -3.265 1.140 2.025 1.00 0.00 C ATOM 1380 O LEU A 57 -3.070 1.277 0.821 1.00 0.00 O ATOM 1381 CB LEU A 57 -1.529 -0.525 2.716 1.00 0.00 C ATOM 1382 CG LEU A 57 -0.007 -0.597 2.641 1.00 0.00 C ATOM 1383 CD1 LEU A 57 0.628 -0.154 3.948 1.00 0.00 C ATOM 1384 CD2 LEU A 57 0.442 -2.002 2.285 1.00 0.00 C ATOM 0 H LEU A 57 -3.101 0.140 4.678 1.00 0.00 H new ATOM 0 HA LEU A 57 -1.335 1.609 2.825 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -1.868 -1.200 3.502 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -1.939 -0.897 1.777 1.00 0.00 H new ATOM 0 HG LEU A 57 0.323 0.085 1.857 1.00 0.00 H new ATOM 0 HD11 LEU A 57 1.713 -0.216 3.865 1.00 0.00 H new ATOM 0 HD12 LEU A 57 0.339 0.875 4.163 1.00 0.00 H new ATOM 0 HD13 LEU A 57 0.289 -0.803 4.756 1.00 0.00 H new ATOM 0 HD21 LEU A 57 1.530 -2.035 2.236 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.092 -2.700 3.046 1.00 0.00 H new ATOM 0 HD23 LEU A 57 0.027 -2.282 1.317 1.00 0.00 H new ATOM 1396 N GLY A 58 -4.470 1.224 2.579 1.00 0.00 N ATOM 1397 CA GLY A 58 -5.645 1.444 1.768 1.00 0.00 C ATOM 1398 C GLY A 58 -5.996 2.912 1.641 1.00 0.00 C ATOM 1399 O GLY A 58 -6.047 3.451 0.536 1.00 0.00 O ATOM 0 H GLY A 58 -4.650 1.143 3.580 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -5.480 1.026 0.775 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -6.489 0.908 2.204 1.00 0.00 H new ATOM 1403 N ASP A 59 -6.217 3.572 2.774 1.00 0.00 N ATOM 1404 CA ASP A 59 -6.617 4.975 2.766 1.00 0.00 C ATOM 1405 C ASP A 59 -5.419 5.888 2.566 1.00 0.00 C ATOM 1406 O ASP A 59 -5.546 7.110 2.515 1.00 0.00 O ATOM 1407 CB ASP A 59 -7.349 5.342 4.057 1.00 0.00 C ATOM 1408 CG ASP A 59 -8.387 6.422 3.835 1.00 0.00 C ATOM 1409 OD1 ASP A 59 -9.231 6.259 2.935 1.00 0.00 O ATOM 1410 OD2 ASP A 59 -8.359 7.438 4.559 1.00 0.00 O ATOM 0 H ASP A 59 -6.127 3.161 3.703 1.00 0.00 H new ATOM 0 HA ASP A 59 -7.299 5.116 1.927 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -7.832 4.454 4.465 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -6.626 5.681 4.799 1.00 0.00 H new ATOM 1415 N ILE A 60 -4.264 5.275 2.439 1.00 0.00 N ATOM 1416 CA ILE A 60 -3.022 5.986 2.193 1.00 0.00 C ATOM 1417 C ILE A 60 -2.348 5.394 0.965 1.00 0.00 C ATOM 1418 O ILE A 60 -2.294 4.177 0.818 1.00 0.00 O ATOM 1419 CB ILE A 60 -2.057 5.899 3.398 1.00 0.00 C ATOM 1420 CG1 ILE A 60 -2.793 6.201 4.713 1.00 0.00 C ATOM 1421 CG2 ILE A 60 -0.880 6.848 3.214 1.00 0.00 C ATOM 1422 CD1 ILE A 60 -3.115 7.669 4.923 1.00 0.00 C ATOM 0 H ILE A 60 -4.155 4.263 2.503 1.00 0.00 H new ATOM 0 HA ILE A 60 -3.260 7.038 2.034 1.00 0.00 H new ATOM 0 HB ILE A 60 -1.673 4.880 3.450 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -3.721 5.630 4.736 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -2.183 5.852 5.546 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -0.213 6.771 4.073 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.336 6.582 2.307 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -1.247 7.871 3.130 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -3.634 7.795 5.873 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -2.190 8.246 4.935 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -3.752 8.021 4.112 1.00 0.00 H new ATOM 1434 N GLY A 61 -1.842 6.249 0.091 1.00 0.00 N ATOM 1435 CA GLY A 61 -1.227 5.779 -1.139 1.00 0.00 C ATOM 1436 C GLY A 61 0.200 5.312 -0.937 1.00 0.00 C ATOM 1437 O GLY A 61 1.093 5.670 -1.707 1.00 0.00 O ATOM 0 H GLY A 61 -1.845 7.262 0.208 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -1.819 4.960 -1.546 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.242 6.581 -1.877 1.00 0.00 H new ATOM 1441 N THR A 62 0.411 4.512 0.096 1.00 0.00 N ATOM 1442 CA THR A 62 1.729 3.992 0.407 1.00 0.00 C ATOM 1443 C THR A 62 2.089 2.837 -0.518 1.00 0.00 C ATOM 1444 O THR A 62 1.442 1.787 -0.503 1.00 0.00 O ATOM 1445 CB THR A 62 1.804 3.508 1.867 1.00 0.00 C ATOM 1446 OG1 THR A 62 0.624 3.915 2.576 1.00 0.00 O ATOM 1447 CG2 THR A 62 3.042 4.057 2.563 1.00 0.00 C ATOM 0 H THR A 62 -0.322 4.208 0.737 1.00 0.00 H new ATOM 0 HA THR A 62 2.440 4.806 0.263 1.00 0.00 H new ATOM 0 HB THR A 62 1.869 2.420 1.864 1.00 0.00 H new ATOM 0 HG1 THR A 62 0.676 3.603 3.504 1.00 0.00 H new ATOM 0 HG21 THR A 62 3.069 3.699 3.592 1.00 0.00 H new ATOM 0 HG22 THR A 62 3.935 3.719 2.037 1.00 0.00 H new ATOM 0 HG23 THR A 62 3.009 5.146 2.558 1.00 0.00 H new ATOM 1455 N SER A 63 3.119 3.043 -1.326 1.00 0.00 N ATOM 1456 CA SER A 63 3.591 2.025 -2.248 1.00 0.00 C ATOM 1457 C SER A 63 4.154 0.836 -1.477 1.00 0.00 C ATOM 1458 O SER A 63 5.152 0.957 -0.770 1.00 0.00 O ATOM 1459 CB SER A 63 4.656 2.618 -3.172 1.00 0.00 C ATOM 1460 OG SER A 63 4.627 4.040 -3.135 1.00 0.00 O ATOM 0 H SER A 63 3.647 3.915 -1.360 1.00 0.00 H new ATOM 0 HA SER A 63 2.755 1.676 -2.854 1.00 0.00 H new ATOM 0 HB2 SER A 63 5.642 2.263 -2.872 1.00 0.00 H new ATOM 0 HB3 SER A 63 4.490 2.274 -4.193 1.00 0.00 H new ATOM 0 HG SER A 63 5.317 4.397 -3.732 1.00 0.00 H new ATOM 1466 N SER A 64 3.495 -0.303 -1.601 1.00 0.00 N ATOM 1467 CA SER A 64 3.908 -1.498 -0.896 1.00 0.00 C ATOM 1468 C SER A 64 4.879 -2.296 -1.754 1.00 0.00 C ATOM 1469 O SER A 64 5.032 -2.021 -2.947 1.00 0.00 O ATOM 1470 CB SER A 64 2.679 -2.334 -0.553 1.00 0.00 C ATOM 1471 OG SER A 64 1.500 -1.721 -1.056 1.00 0.00 O ATOM 0 H SER A 64 2.668 -0.423 -2.187 1.00 0.00 H new ATOM 0 HA SER A 64 4.415 -1.222 0.029 1.00 0.00 H new ATOM 0 HB2 SER A 64 2.784 -3.334 -0.974 1.00 0.00 H new ATOM 0 HB3 SER A 64 2.602 -2.450 0.528 1.00 0.00 H new ATOM 0 HG SER A 64 1.403 -1.930 -2.008 1.00 0.00 H new ATOM 1477 N TYR A 65 5.537 -3.269 -1.151 1.00 0.00 N ATOM 1478 CA TYR A 65 6.461 -4.118 -1.878 1.00 0.00 C ATOM 1479 C TYR A 65 6.175 -5.576 -1.572 1.00 0.00 C ATOM 1480 O TYR A 65 5.711 -5.909 -0.479 1.00 0.00 O ATOM 1481 CB TYR A 65 7.906 -3.780 -1.519 1.00 0.00 C ATOM 1482 CG TYR A 65 8.297 -2.350 -1.821 1.00 0.00 C ATOM 1483 CD1 TYR A 65 8.483 -1.918 -3.127 1.00 0.00 C ATOM 1484 CD2 TYR A 65 8.486 -1.438 -0.797 1.00 0.00 C ATOM 1485 CE1 TYR A 65 8.848 -0.613 -3.400 1.00 0.00 C ATOM 1486 CE2 TYR A 65 8.852 -0.136 -1.061 1.00 0.00 C ATOM 1487 CZ TYR A 65 9.032 0.273 -2.363 1.00 0.00 C ATOM 1488 OH TYR A 65 9.397 1.575 -2.627 1.00 0.00 O ATOM 0 H TYR A 65 5.448 -3.491 -0.159 1.00 0.00 H new ATOM 0 HA TYR A 65 6.324 -3.942 -2.945 1.00 0.00 H new ATOM 0 HB2 TYR A 65 8.060 -3.971 -0.457 1.00 0.00 H new ATOM 0 HB3 TYR A 65 8.571 -4.450 -2.063 1.00 0.00 H new ATOM 0 HD1 TYR A 65 8.340 -2.612 -3.942 1.00 0.00 H new ATOM 0 HD2 TYR A 65 8.344 -1.752 0.226 1.00 0.00 H new ATOM 0 HE1 TYR A 65 8.988 -0.291 -4.421 1.00 0.00 H new ATOM 0 HE2 TYR A 65 8.997 0.561 -0.249 1.00 0.00 H new ATOM 0 HH TYR A 65 8.593 2.124 -2.738 1.00 0.00 H new ATOM 1498 N THR A 66 6.437 -6.438 -2.538 1.00 0.00 N ATOM 1499 CA THR A 66 6.195 -7.859 -2.381 1.00 0.00 C ATOM 1500 C THR A 66 7.472 -8.658 -2.629 1.00 0.00 C ATOM 1501 O THR A 66 8.513 -8.099 -2.986 1.00 0.00 O ATOM 1502 CB THR A 66 5.077 -8.342 -3.337 1.00 0.00 C ATOM 1503 OG1 THR A 66 4.623 -9.656 -2.967 1.00 0.00 O ATOM 1504 CG2 THR A 66 5.554 -8.353 -4.786 1.00 0.00 C ATOM 0 H THR A 66 6.820 -6.175 -3.446 1.00 0.00 H new ATOM 0 HA THR A 66 5.870 -8.026 -1.354 1.00 0.00 H new ATOM 0 HB THR A 66 4.248 -7.640 -3.250 1.00 0.00 H new ATOM 0 HG1 THR A 66 3.916 -9.943 -3.582 1.00 0.00 H new ATOM 0 HG21 THR A 66 4.746 -8.697 -5.432 1.00 0.00 H new ATOM 0 HG22 THR A 66 5.850 -7.346 -5.079 1.00 0.00 H new ATOM 0 HG23 THR A 66 6.407 -9.024 -4.883 1.00 0.00 H new ATOM 1512 N LYS A 67 7.378 -9.963 -2.415 1.00 0.00 N ATOM 1513 CA LYS A 67 8.479 -10.881 -2.655 1.00 0.00 C ATOM 1514 C LYS A 67 7.955 -12.309 -2.628 1.00 0.00 C ATOM 1515 O LYS A 67 8.086 -13.055 -3.596 1.00 0.00 O ATOM 1516 CB LYS A 67 9.579 -10.706 -1.605 1.00 0.00 C ATOM 1517 CG LYS A 67 10.979 -10.925 -2.154 1.00 0.00 C ATOM 1518 CD LYS A 67 12.032 -10.763 -1.068 1.00 0.00 C ATOM 1519 CE LYS A 67 13.419 -10.547 -1.653 1.00 0.00 C ATOM 1520 NZ LYS A 67 13.709 -9.105 -1.880 1.00 0.00 N ATOM 0 H LYS A 67 6.532 -10.415 -2.069 1.00 0.00 H new ATOM 0 HA LYS A 67 8.910 -10.664 -3.632 1.00 0.00 H new ATOM 0 HB2 LYS A 67 9.514 -9.702 -1.186 1.00 0.00 H new ATOM 0 HB3 LYS A 67 9.404 -11.405 -0.787 1.00 0.00 H new ATOM 0 HG2 LYS A 67 11.050 -11.923 -2.586 1.00 0.00 H new ATOM 0 HG3 LYS A 67 11.171 -10.215 -2.958 1.00 0.00 H new ATOM 0 HD2 LYS A 67 11.770 -9.918 -0.432 1.00 0.00 H new ATOM 0 HD3 LYS A 67 12.039 -11.649 -0.434 1.00 0.00 H new ATOM 0 HE2 LYS A 67 14.166 -10.965 -0.979 1.00 0.00 H new ATOM 0 HE3 LYS A 67 13.503 -11.087 -2.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 13.965 -8.955 -2.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 12.866 -8.541 -1.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 14.499 -8.810 -1.272 1.00 0.00 H new ATOM 1534 N SER A 68 7.348 -12.674 -1.509 1.00 0.00 N ATOM 1535 CA SER A 68 6.737 -13.984 -1.354 1.00 0.00 C ATOM 1536 C SER A 68 5.212 -13.873 -1.345 1.00 0.00 C ATOM 1537 O SER A 68 4.528 -14.651 -0.684 1.00 0.00 O ATOM 1538 CB SER A 68 7.236 -14.634 -0.060 1.00 0.00 C ATOM 1539 OG SER A 68 8.423 -14.000 0.390 1.00 0.00 O ATOM 0 H SER A 68 7.266 -12.074 -0.688 1.00 0.00 H new ATOM 0 HA SER A 68 7.023 -14.609 -2.200 1.00 0.00 H new ATOM 0 HB2 SER A 68 6.466 -14.565 0.709 1.00 0.00 H new ATOM 0 HB3 SER A 68 7.425 -15.694 -0.228 1.00 0.00 H new ATOM 0 HG SER A 68 8.259 -13.578 1.259 1.00 0.00 H new ATOM 1545 N GLY A 69 4.687 -12.897 -2.082 1.00 0.00 N ATOM 1546 CA GLY A 69 3.246 -12.693 -2.131 1.00 0.00 C ATOM 1547 C GLY A 69 2.706 -12.112 -0.838 1.00 0.00 C ATOM 1548 O GLY A 69 1.540 -12.311 -0.495 1.00 0.00 O ATOM 0 H GLY A 69 5.231 -12.244 -2.646 1.00 0.00 H new ATOM 0 HA2 GLY A 69 3.003 -12.025 -2.957 1.00 0.00 H new ATOM 0 HA3 GLY A 69 2.753 -13.644 -2.334 1.00 0.00 H new ATOM 1552 N MET A 70 3.555 -11.380 -0.130 1.00 0.00 N ATOM 1553 CA MET A 70 3.192 -10.815 1.160 1.00 0.00 C ATOM 1554 C MET A 70 3.080 -9.301 1.056 1.00 0.00 C ATOM 1555 O MET A 70 3.910 -8.655 0.418 1.00 0.00 O ATOM 1556 CB MET A 70 4.232 -11.193 2.219 1.00 0.00 C ATOM 1557 CG MET A 70 3.636 -11.486 3.588 1.00 0.00 C ATOM 1558 SD MET A 70 3.990 -13.163 4.159 1.00 0.00 S ATOM 1559 CE MET A 70 5.634 -12.956 4.839 1.00 0.00 C ATOM 0 H MET A 70 4.505 -11.163 -0.431 1.00 0.00 H new ATOM 0 HA MET A 70 2.226 -11.222 1.458 1.00 0.00 H new ATOM 0 HB2 MET A 70 4.782 -12.070 1.878 1.00 0.00 H new ATOM 0 HB3 MET A 70 4.953 -10.381 2.313 1.00 0.00 H new ATOM 0 HG2 MET A 70 4.028 -10.770 4.311 1.00 0.00 H new ATOM 0 HG3 MET A 70 2.556 -11.341 3.548 1.00 0.00 H new ATOM 0 HE1 MET A 70 6.189 -13.889 4.739 1.00 0.00 H new ATOM 0 HE2 MET A 70 6.154 -12.165 4.299 1.00 0.00 H new ATOM 0 HE3 MET A 70 5.561 -12.688 5.893 1.00 0.00 H new ATOM 1569 N ILE A 71 2.044 -8.744 1.668 1.00 0.00 N ATOM 1570 CA ILE A 71 1.839 -7.300 1.661 1.00 0.00 C ATOM 1571 C ILE A 71 2.534 -6.653 2.853 1.00 0.00 C ATOM 1572 O ILE A 71 2.169 -6.897 4.006 1.00 0.00 O ATOM 1573 CB ILE A 71 0.339 -6.931 1.694 1.00 0.00 C ATOM 1574 CG1 ILE A 71 -0.492 -7.979 0.954 1.00 0.00 C ATOM 1575 CG2 ILE A 71 0.119 -5.551 1.093 1.00 0.00 C ATOM 1576 CD1 ILE A 71 -1.665 -8.499 1.758 1.00 0.00 C ATOM 0 H ILE A 71 1.332 -9.269 2.176 1.00 0.00 H new ATOM 0 HA ILE A 71 2.269 -6.925 0.732 1.00 0.00 H new ATOM 0 HB ILE A 71 0.013 -6.911 2.734 1.00 0.00 H new ATOM 0 HG12 ILE A 71 -0.862 -7.547 0.024 1.00 0.00 H new ATOM 0 HG13 ILE A 71 0.152 -8.816 0.683 1.00 0.00 H new ATOM 0 HG21 ILE A 71 -0.943 -5.306 1.124 1.00 0.00 H new ATOM 0 HG22 ILE A 71 0.679 -4.811 1.665 1.00 0.00 H new ATOM 0 HG23 ILE A 71 0.463 -5.546 0.059 1.00 0.00 H new ATOM 0 HD11 ILE A 71 -2.209 -9.239 1.171 1.00 0.00 H new ATOM 0 HD12 ILE A 71 -1.301 -8.961 2.676 1.00 0.00 H new ATOM 0 HD13 ILE A 71 -2.330 -7.672 2.007 1.00 0.00 H new ATOM 1588 N LEU A 72 3.547 -5.845 2.572 1.00 0.00 N ATOM 1589 CA LEU A 72 4.286 -5.142 3.614 1.00 0.00 C ATOM 1590 C LEU A 72 4.497 -3.687 3.211 1.00 0.00 C ATOM 1591 O LEU A 72 4.522 -3.366 2.018 1.00 0.00 O ATOM 1592 CB LEU A 72 5.637 -5.820 3.864 1.00 0.00 C ATOM 1593 CG LEU A 72 5.632 -7.345 3.737 1.00 0.00 C ATOM 1594 CD1 LEU A 72 6.585 -7.792 2.643 1.00 0.00 C ATOM 1595 CD2 LEU A 72 6.003 -7.994 5.059 1.00 0.00 C ATOM 0 H LEU A 72 3.878 -5.659 1.625 1.00 0.00 H new ATOM 0 HA LEU A 72 3.706 -5.176 4.536 1.00 0.00 H new ATOM 0 HB2 LEU A 72 6.365 -5.415 3.161 1.00 0.00 H new ATOM 0 HB3 LEU A 72 5.979 -5.555 4.865 1.00 0.00 H new ATOM 0 HG LEU A 72 4.624 -7.661 3.469 1.00 0.00 H new ATOM 0 HD11 LEU A 72 6.568 -8.879 2.567 1.00 0.00 H new ATOM 0 HD12 LEU A 72 6.277 -7.357 1.692 1.00 0.00 H new ATOM 0 HD13 LEU A 72 7.595 -7.461 2.883 1.00 0.00 H new ATOM 0 HD21 LEU A 72 5.994 -9.078 4.947 1.00 0.00 H new ATOM 0 HD22 LEU A 72 7.000 -7.669 5.357 1.00 0.00 H new ATOM 0 HD23 LEU A 72 5.282 -7.702 5.823 1.00 0.00 H new ATOM 1607 N CYS A 73 4.640 -2.811 4.199 1.00 0.00 N ATOM 1608 CA CYS A 73 4.818 -1.392 3.935 1.00 0.00 C ATOM 1609 C CYS A 73 6.238 -1.086 3.461 1.00 0.00 C ATOM 1610 O CYS A 73 7.117 -1.955 3.470 1.00 0.00 O ATOM 1611 CB CYS A 73 4.489 -0.567 5.185 1.00 0.00 C ATOM 1612 SG CYS A 73 5.624 -0.826 6.586 1.00 0.00 S ATOM 0 H CYS A 73 4.636 -3.060 5.188 1.00 0.00 H new ATOM 0 HA CYS A 73 4.129 -1.116 3.137 1.00 0.00 H new ATOM 0 HB2 CYS A 73 4.497 0.490 4.919 1.00 0.00 H new ATOM 0 HB3 CYS A 73 3.476 -0.807 5.506 1.00 0.00 H new ATOM 0 HG CYS A 73 4.939 -0.935 7.685 1.00 0.00 H new ATOM 1617 N ARG A 74 6.446 0.163 3.066 1.00 0.00 N ATOM 1618 CA ARG A 74 7.738 0.627 2.574 1.00 0.00 C ATOM 1619 C ARG A 74 8.810 0.491 3.648 1.00 0.00 C ATOM 1620 O ARG A 74 9.968 0.197 3.355 1.00 0.00 O ATOM 1621 CB ARG A 74 7.636 2.092 2.142 1.00 0.00 C ATOM 1622 CG ARG A 74 7.570 2.287 0.639 1.00 0.00 C ATOM 1623 CD ARG A 74 8.333 3.528 0.199 1.00 0.00 C ATOM 1624 NE ARG A 74 9.576 3.712 0.953 1.00 0.00 N ATOM 1625 CZ ARG A 74 10.795 3.525 0.443 1.00 0.00 C ATOM 1626 NH1 ARG A 74 10.941 3.072 -0.798 1.00 0.00 N ATOM 1627 NH2 ARG A 74 11.870 3.760 1.187 1.00 0.00 N ATOM 0 H ARG A 74 5.724 0.884 3.077 1.00 0.00 H new ATOM 0 HA ARG A 74 8.018 0.010 1.720 1.00 0.00 H new ATOM 0 HB2 ARG A 74 6.748 2.533 2.595 1.00 0.00 H new ATOM 0 HB3 ARG A 74 8.496 2.636 2.532 1.00 0.00 H new ATOM 0 HG2 ARG A 74 7.982 1.410 0.140 1.00 0.00 H new ATOM 0 HG3 ARG A 74 6.529 2.371 0.328 1.00 0.00 H new ATOM 0 HD2 ARG A 74 8.563 3.453 -0.864 1.00 0.00 H new ATOM 0 HD3 ARG A 74 7.700 4.406 0.327 1.00 0.00 H new ATOM 0 HE ARG A 74 9.505 4.001 1.929 1.00 0.00 H new ATOM 0 HH11 ARG A 74 10.119 2.865 -1.366 1.00 0.00 H new ATOM 0 HH12 ARG A 74 11.875 2.931 -1.183 1.00 0.00 H new ATOM 0 HH21 ARG A 74 11.764 4.083 2.149 1.00 0.00 H new ATOM 0 HH22 ARG A 74 12.801 3.617 0.797 1.00 0.00 H new ATOM 1641 N ASN A 75 8.407 0.695 4.892 1.00 0.00 N ATOM 1642 CA ASN A 75 9.337 0.679 6.013 1.00 0.00 C ATOM 1643 C ASN A 75 9.612 -0.750 6.478 1.00 0.00 C ATOM 1644 O ASN A 75 10.716 -1.070 6.919 1.00 0.00 O ATOM 1645 CB ASN A 75 8.774 1.509 7.174 1.00 0.00 C ATOM 1646 CG ASN A 75 9.679 1.509 8.395 1.00 0.00 C ATOM 1647 OD1 ASN A 75 10.779 2.063 8.367 1.00 0.00 O ATOM 1648 ND2 ASN A 75 9.217 0.901 9.481 1.00 0.00 N ATOM 0 H ASN A 75 7.437 0.875 5.153 1.00 0.00 H new ATOM 0 HA ASN A 75 10.278 1.116 5.680 1.00 0.00 H new ATOM 0 HB2 ASN A 75 8.623 2.536 6.840 1.00 0.00 H new ATOM 0 HB3 ASN A 75 7.796 1.117 7.453 1.00 0.00 H new ATOM 0 HD21 ASN A 75 9.778 0.881 10.332 1.00 0.00 H new ATOM 0 HD22 ASN A 75 8.301 0.454 9.464 1.00 0.00 H new ATOM 1655 N ASP A 76 8.611 -1.607 6.368 1.00 0.00 N ATOM 1656 CA ASP A 76 8.710 -2.963 6.894 1.00 0.00 C ATOM 1657 C ASP A 76 9.435 -3.891 5.936 1.00 0.00 C ATOM 1658 O ASP A 76 10.201 -4.747 6.367 1.00 0.00 O ATOM 1659 CB ASP A 76 7.325 -3.532 7.191 1.00 0.00 C ATOM 1660 CG ASP A 76 7.055 -3.641 8.673 1.00 0.00 C ATOM 1661 OD1 ASP A 76 7.890 -4.235 9.397 1.00 0.00 O ATOM 1662 OD2 ASP A 76 6.015 -3.134 9.130 1.00 0.00 O ATOM 0 H ASP A 76 7.720 -1.391 5.920 1.00 0.00 H new ATOM 0 HA ASP A 76 9.286 -2.901 7.817 1.00 0.00 H new ATOM 0 HB2 ASP A 76 6.568 -2.897 6.732 1.00 0.00 H new ATOM 0 HB3 ASP A 76 7.234 -4.517 6.734 1.00 0.00 H new ATOM 1667 N TYR A 77 9.198 -3.719 4.641 1.00 0.00 N ATOM 1668 CA TYR A 77 9.745 -4.624 3.633 1.00 0.00 C ATOM 1669 C TYR A 77 11.264 -4.749 3.734 1.00 0.00 C ATOM 1670 O TYR A 77 11.813 -5.848 3.621 1.00 0.00 O ATOM 1671 CB TYR A 77 9.363 -4.160 2.228 1.00 0.00 C ATOM 1672 CG TYR A 77 9.863 -5.085 1.145 1.00 0.00 C ATOM 1673 CD1 TYR A 77 9.405 -6.394 1.059 1.00 0.00 C ATOM 1674 CD2 TYR A 77 10.800 -4.654 0.214 1.00 0.00 C ATOM 1675 CE1 TYR A 77 9.863 -7.245 0.076 1.00 0.00 C ATOM 1676 CE2 TYR A 77 11.263 -5.501 -0.774 1.00 0.00 C ATOM 1677 CZ TYR A 77 10.792 -6.796 -0.836 1.00 0.00 C ATOM 1678 OH TYR A 77 11.243 -7.646 -1.817 1.00 0.00 O ATOM 0 H TYR A 77 8.630 -2.961 4.262 1.00 0.00 H new ATOM 0 HA TYR A 77 9.313 -5.606 3.824 1.00 0.00 H new ATOM 0 HB2 TYR A 77 8.278 -4.082 2.159 1.00 0.00 H new ATOM 0 HB3 TYR A 77 9.765 -3.161 2.059 1.00 0.00 H new ATOM 0 HD1 TYR A 77 8.678 -6.751 1.774 1.00 0.00 H new ATOM 0 HD2 TYR A 77 11.172 -3.641 0.264 1.00 0.00 H new ATOM 0 HE1 TYR A 77 9.495 -8.259 0.021 1.00 0.00 H new ATOM 0 HE2 TYR A 77 11.989 -5.152 -1.493 1.00 0.00 H new ATOM 0 HH TYR A 77 11.253 -7.177 -2.677 1.00 0.00 H new ATOM 1688 N ILE A 78 11.933 -3.627 3.959 1.00 0.00 N ATOM 1689 CA ILE A 78 13.392 -3.601 4.011 1.00 0.00 C ATOM 1690 C ILE A 78 13.915 -4.354 5.234 1.00 0.00 C ATOM 1691 O ILE A 78 14.950 -5.019 5.177 1.00 0.00 O ATOM 1692 CB ILE A 78 13.923 -2.150 4.024 1.00 0.00 C ATOM 1693 CG1 ILE A 78 13.214 -1.319 2.948 1.00 0.00 C ATOM 1694 CG2 ILE A 78 15.430 -2.126 3.808 1.00 0.00 C ATOM 1695 CD1 ILE A 78 13.437 0.171 3.080 1.00 0.00 C ATOM 0 H ILE A 78 11.490 -2.721 4.109 1.00 0.00 H new ATOM 0 HA ILE A 78 13.756 -4.099 3.113 1.00 0.00 H new ATOM 0 HB ILE A 78 13.713 -1.713 5.000 1.00 0.00 H new ATOM 0 HG12 ILE A 78 13.559 -1.643 1.966 1.00 0.00 H new ATOM 0 HG13 ILE A 78 12.144 -1.522 2.992 1.00 0.00 H new ATOM 0 HG21 ILE A 78 15.783 -1.095 3.821 1.00 0.00 H new ATOM 0 HG22 ILE A 78 15.921 -2.687 4.603 1.00 0.00 H new ATOM 0 HG23 ILE A 78 15.667 -2.579 2.845 1.00 0.00 H new ATOM 0 HD11 ILE A 78 12.904 0.691 2.284 1.00 0.00 H new ATOM 0 HD12 ILE A 78 13.065 0.510 4.047 1.00 0.00 H new ATOM 0 HD13 ILE A 78 14.503 0.387 3.005 1.00 0.00 H new ATOM 1707 N ARG A 79 13.185 -4.262 6.336 1.00 0.00 N ATOM 1708 CA ARG A 79 13.568 -4.953 7.561 1.00 0.00 C ATOM 1709 C ARG A 79 13.151 -6.421 7.504 1.00 0.00 C ATOM 1710 O ARG A 79 13.878 -7.304 7.958 1.00 0.00 O ATOM 1711 CB ARG A 79 12.933 -4.276 8.779 1.00 0.00 C ATOM 1712 CG ARG A 79 13.898 -4.076 9.938 1.00 0.00 C ATOM 1713 CD ARG A 79 13.832 -5.228 10.931 1.00 0.00 C ATOM 1714 NE ARG A 79 14.688 -6.344 10.529 1.00 0.00 N ATOM 1715 CZ ARG A 79 15.120 -7.292 11.357 1.00 0.00 C ATOM 1716 NH1 ARG A 79 14.775 -7.272 12.639 1.00 0.00 N ATOM 1717 NH2 ARG A 79 15.901 -8.258 10.892 1.00 0.00 N ATOM 0 H ARG A 79 12.326 -3.717 6.408 1.00 0.00 H new ATOM 0 HA ARG A 79 14.653 -4.901 7.655 1.00 0.00 H new ATOM 0 HB2 ARG A 79 12.534 -3.307 8.478 1.00 0.00 H new ATOM 0 HB3 ARG A 79 12.089 -4.877 9.119 1.00 0.00 H new ATOM 0 HG2 ARG A 79 14.914 -3.984 9.554 1.00 0.00 H new ATOM 0 HG3 ARG A 79 13.665 -3.142 10.449 1.00 0.00 H new ATOM 0 HD2 ARG A 79 14.134 -4.875 11.917 1.00 0.00 H new ATOM 0 HD3 ARG A 79 12.802 -5.574 11.018 1.00 0.00 H new ATOM 0 HE ARG A 79 14.972 -6.399 9.551 1.00 0.00 H new ATOM 0 HH11 ARG A 79 14.176 -6.527 12.994 1.00 0.00 H new ATOM 0 HH12 ARG A 79 15.109 -8.002 13.269 1.00 0.00 H new ATOM 0 HH21 ARG A 79 16.166 -8.270 9.907 1.00 0.00 H new ATOM 0 HH22 ARG A 79 16.237 -8.989 11.519 1.00 0.00 H new ATOM 1731 N LEU A 80 11.978 -6.666 6.940 1.00 0.00 N ATOM 1732 CA LEU A 80 11.419 -8.009 6.852 1.00 0.00 C ATOM 1733 C LEU A 80 12.251 -8.894 5.926 1.00 0.00 C ATOM 1734 O LEU A 80 12.766 -9.936 6.342 1.00 0.00 O ATOM 1735 CB LEU A 80 9.970 -7.941 6.352 1.00 0.00 C ATOM 1736 CG LEU A 80 8.927 -8.600 7.260 1.00 0.00 C ATOM 1737 CD1 LEU A 80 9.229 -10.080 7.443 1.00 0.00 C ATOM 1738 CD2 LEU A 80 8.874 -7.896 8.606 1.00 0.00 C ATOM 0 H LEU A 80 11.387 -5.942 6.531 1.00 0.00 H new ATOM 0 HA LEU A 80 11.437 -8.451 7.848 1.00 0.00 H new ATOM 0 HB2 LEU A 80 9.699 -6.894 6.218 1.00 0.00 H new ATOM 0 HB3 LEU A 80 9.920 -8.412 5.370 1.00 0.00 H new ATOM 0 HG LEU A 80 7.951 -8.508 6.783 1.00 0.00 H new ATOM 0 HD11 LEU A 80 8.476 -10.528 8.091 1.00 0.00 H new ATOM 0 HD12 LEU A 80 9.215 -10.577 6.473 1.00 0.00 H new ATOM 0 HD13 LEU A 80 10.213 -10.197 7.896 1.00 0.00 H new ATOM 0 HD21 LEU A 80 8.128 -8.377 9.239 1.00 0.00 H new ATOM 0 HD22 LEU A 80 9.851 -7.956 9.087 1.00 0.00 H new ATOM 0 HD23 LEU A 80 8.605 -6.850 8.459 1.00 0.00 H new ATOM 1750 N PHE A 81 12.392 -8.472 4.679 1.00 0.00 N ATOM 1751 CA PHE A 81 13.099 -9.267 3.684 1.00 0.00 C ATOM 1752 C PHE A 81 14.391 -8.586 3.264 1.00 0.00 C ATOM 1753 O PHE A 81 15.484 -9.071 3.564 1.00 0.00 O ATOM 1754 CB PHE A 81 12.212 -9.502 2.456 1.00 0.00 C ATOM 1755 CG PHE A 81 11.043 -10.410 2.719 1.00 0.00 C ATOM 1756 CD1 PHE A 81 11.159 -11.780 2.544 1.00 0.00 C ATOM 1757 CD2 PHE A 81 9.830 -9.893 3.142 1.00 0.00 C ATOM 1758 CE1 PHE A 81 10.088 -12.618 2.786 1.00 0.00 C ATOM 1759 CE2 PHE A 81 8.753 -10.725 3.386 1.00 0.00 C ATOM 1760 CZ PHE A 81 8.883 -12.090 3.209 1.00 0.00 C ATOM 0 H PHE A 81 12.027 -7.585 4.331 1.00 0.00 H new ATOM 0 HA PHE A 81 13.344 -10.229 4.135 1.00 0.00 H new ATOM 0 HB2 PHE A 81 11.841 -8.542 2.098 1.00 0.00 H new ATOM 0 HB3 PHE A 81 12.819 -9.928 1.657 1.00 0.00 H new ATOM 0 HD1 PHE A 81 12.099 -12.198 2.214 1.00 0.00 H new ATOM 0 HD2 PHE A 81 9.724 -8.827 3.283 1.00 0.00 H new ATOM 0 HE1 PHE A 81 10.192 -13.684 2.645 1.00 0.00 H new ATOM 0 HE2 PHE A 81 7.812 -10.309 3.714 1.00 0.00 H new ATOM 0 HZ PHE A 81 8.044 -12.743 3.401 1.00 0.00 H new ATOM 1770 N GLY A 82 14.261 -7.449 2.593 1.00 0.00 N ATOM 1771 CA GLY A 82 15.418 -6.793 2.029 1.00 0.00 C ATOM 1772 C GLY A 82 15.922 -7.536 0.811 1.00 0.00 C ATOM 1773 O GLY A 82 15.080 -8.005 0.016 1.00 0.00 O ATOM 1774 OXT GLY A 82 17.151 -7.681 0.658 1.00 0.00 O ATOM 0 H GLY A 82 13.374 -6.972 2.431 1.00 0.00 H new ATOM 0 HA2 GLY A 82 15.163 -5.769 1.755 1.00 0.00 H new ATOM 0 HA3 GLY A 82 16.209 -6.735 2.777 1.00 0.00 H new