USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 497 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 39 MET CE :methyl 157:sc= -1.46 (180deg=-2.36) USER MOD Set 1.2: A 54 THR OG1 : rot 57:sc= 0.716 USER MOD Single : A 24 LYS NZ :NH3+ 151:sc= -0.157 (180deg=-1.15) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot -100:sc= -2.08! USER MOD Single : A 38 ASN : amide:sc= -5.13! C(o=-5.1!,f=-13!) USER MOD Single : A 44 LYS NZ :NH3+ -131:sc=-0.00108 (180deg=-0.0444) USER MOD Single : A 47 ASN : amide:sc= -0.324 K(o=-0.32,f=-3.2!) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0.161 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 CYS SG : rot 70:sc= 0.368 USER MOD Single : A 64 GLN : amide:sc= -0.0476 X(o=-0.048,f=0) USER MOD Single : A 65 THR OG1 : rot 130:sc= 1.16 USER MOD Single : A 66 GLN : amide:sc= -0.312 K(o=-0.31,f=-2.4!) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 79 SER OG : rot 180:sc=-0.00938 USER MOD Single : A 80 HIS :FLIP no HE2:sc= -9.11! C(o=-11!,f=-9.1!) USER MOD Single : A 83 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 84 LYS NZ :NH3+ 175:sc= -1.88 (180deg=-1.98) USER MOD Single : A 86 GLN : amide:sc= -0.51 X(o=-0.51,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 353 N LEU A 21 -2.117 -0.163 -6.140 1.00 0.00 N ATOM 354 CA LEU A 21 -1.553 0.458 -4.906 1.00 0.00 C ATOM 355 C LEU A 21 -0.787 1.737 -5.258 1.00 0.00 C ATOM 356 O LEU A 21 0.143 1.720 -6.040 1.00 0.00 O ATOM 357 CB LEU A 21 -0.602 -0.595 -4.333 1.00 0.00 C ATOM 358 CG LEU A 21 -0.762 -0.659 -2.812 1.00 0.00 C ATOM 359 CD1 LEU A 21 -2.235 -0.874 -2.461 1.00 0.00 C ATOM 360 CD2 LEU A 21 0.067 -1.824 -2.264 1.00 0.00 C ATOM 0 HA LEU A 21 -2.329 0.739 -4.194 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.815 -1.569 -4.772 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.428 -0.348 -4.590 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.417 0.276 -2.370 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.348 -0.919 -1.378 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.827 -0.047 -2.853 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.581 -1.809 -2.901 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.045 -1.872 -1.181 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.280 -2.758 -2.707 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.117 -1.673 -2.514 1.00 0.00 H new ATOM 372 N ILE A 22 -1.169 2.845 -4.684 1.00 0.00 N ATOM 373 CA ILE A 22 -0.460 4.123 -4.982 1.00 0.00 C ATOM 374 C ILE A 22 0.321 4.588 -3.751 1.00 0.00 C ATOM 375 O ILE A 22 -0.242 4.817 -2.699 1.00 0.00 O ATOM 376 CB ILE A 22 -1.566 5.120 -5.327 1.00 0.00 C ATOM 377 CG1 ILE A 22 -2.429 4.553 -6.457 1.00 0.00 C ATOM 378 CG2 ILE A 22 -0.939 6.441 -5.778 1.00 0.00 C ATOM 379 CD1 ILE A 22 -3.442 5.608 -6.905 1.00 0.00 C ATOM 0 H ILE A 22 -1.941 2.921 -4.022 1.00 0.00 H new ATOM 0 HA ILE A 22 0.259 4.019 -5.795 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.186 5.294 -4.448 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.800 4.258 -7.297 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.948 3.656 -6.118 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.727 7.153 -6.024 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.324 6.845 -4.974 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -0.319 6.268 -6.657 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.056 5.204 -7.710 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.079 5.881 -6.064 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.913 6.492 -7.261 1.00 0.00 H new ATOM 391 N ALA A 23 1.613 4.724 -3.870 1.00 0.00 N ATOM 392 CA ALA A 23 2.424 5.167 -2.702 1.00 0.00 C ATOM 393 C ALA A 23 2.963 6.583 -2.928 1.00 0.00 C ATOM 394 O ALA A 23 3.509 6.892 -3.969 1.00 0.00 O ATOM 395 CB ALA A 23 3.574 4.165 -2.616 1.00 0.00 C ATOM 0 H ALA A 23 2.141 4.548 -4.725 1.00 0.00 H new ATOM 0 HA ALA A 23 1.837 5.197 -1.784 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.220 4.423 -1.777 1.00 0.00 H new ATOM 0 HB2 ALA A 23 3.173 3.162 -2.470 1.00 0.00 H new ATOM 0 HB3 ALA A 23 4.151 4.193 -3.540 1.00 0.00 H new ATOM 401 N LYS A 24 2.820 7.442 -1.956 1.00 0.00 N ATOM 402 CA LYS A 24 3.330 8.835 -2.108 1.00 0.00 C ATOM 403 C LYS A 24 4.443 9.092 -1.090 1.00 0.00 C ATOM 404 O LYS A 24 4.336 8.730 0.065 1.00 0.00 O ATOM 405 CB LYS A 24 2.125 9.734 -1.829 1.00 0.00 C ATOM 406 CG LYS A 24 1.817 10.577 -3.068 1.00 0.00 C ATOM 407 CD LYS A 24 1.382 11.980 -2.638 1.00 0.00 C ATOM 408 CE LYS A 24 2.572 12.715 -2.015 1.00 0.00 C ATOM 409 NZ LYS A 24 3.523 12.929 -3.140 1.00 0.00 N ATOM 0 H LYS A 24 2.372 7.240 -1.062 1.00 0.00 H new ATOM 0 HA LYS A 24 3.749 9.021 -3.097 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.259 9.127 -1.565 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.331 10.382 -0.977 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.698 10.638 -3.707 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.029 10.105 -3.655 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.007 12.536 -3.498 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.565 11.915 -1.920 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.264 13.662 -1.573 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.028 12.126 -1.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.081 13.789 -2.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.161 12.111 -3.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.992 13.037 -4.028 1.00 0.00 H new ATOM 423 N VAL A 25 5.515 9.706 -1.508 1.00 0.00 N ATOM 424 CA VAL A 25 6.636 9.974 -0.563 1.00 0.00 C ATOM 425 C VAL A 25 6.574 11.416 -0.051 1.00 0.00 C ATOM 426 O VAL A 25 6.602 12.360 -0.817 1.00 0.00 O ATOM 427 CB VAL A 25 7.904 9.747 -1.387 1.00 0.00 C ATOM 428 CG1 VAL A 25 9.087 10.444 -0.713 1.00 0.00 C ATOM 429 CG2 VAL A 25 8.187 8.247 -1.484 1.00 0.00 C ATOM 0 H VAL A 25 5.664 10.034 -2.462 1.00 0.00 H new ATOM 0 HA VAL A 25 6.598 9.331 0.316 1.00 0.00 H new ATOM 0 HB VAL A 25 7.763 10.158 -2.387 1.00 0.00 H new ATOM 0 HG11 VAL A 25 9.989 10.281 -1.302 1.00 0.00 H new ATOM 0 HG12 VAL A 25 8.888 11.513 -0.643 1.00 0.00 H new ATOM 0 HG13 VAL A 25 9.228 10.035 0.288 1.00 0.00 H new ATOM 0 HG21 VAL A 25 9.091 8.084 -2.071 1.00 0.00 H new ATOM 0 HG22 VAL A 25 8.326 7.837 -0.483 1.00 0.00 H new ATOM 0 HG23 VAL A 25 7.346 7.749 -1.967 1.00 0.00 H new ATOM 439 N GLU A 26 6.496 11.593 1.240 1.00 0.00 N ATOM 440 CA GLU A 26 6.438 12.972 1.807 1.00 0.00 C ATOM 441 C GLU A 26 7.261 13.048 3.096 1.00 0.00 C ATOM 442 O GLU A 26 7.193 12.173 3.936 1.00 0.00 O ATOM 443 CB GLU A 26 4.958 13.218 2.099 1.00 0.00 C ATOM 444 CG GLU A 26 4.633 14.697 1.880 1.00 0.00 C ATOM 445 CD GLU A 26 4.508 15.399 3.233 1.00 0.00 C ATOM 446 OE1 GLU A 26 3.414 15.410 3.773 1.00 0.00 O ATOM 447 OE2 GLU A 26 5.507 15.913 3.706 1.00 0.00 O ATOM 0 H GLU A 26 6.470 10.841 1.928 1.00 0.00 H new ATOM 0 HA GLU A 26 6.847 13.717 1.125 1.00 0.00 H new ATOM 0 HB2 GLU A 26 4.340 12.599 1.448 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.726 12.932 3.125 1.00 0.00 H new ATOM 0 HG2 GLU A 26 5.416 15.168 1.285 1.00 0.00 H new ATOM 0 HG3 GLU A 26 3.703 14.797 1.320 1.00 0.00 H new ATOM 511 N ILE A 32 11.419 10.499 3.013 1.00 0.00 N ATOM 512 CA ILE A 32 11.658 9.039 3.192 1.00 0.00 C ATOM 513 C ILE A 32 10.443 8.376 3.850 1.00 0.00 C ATOM 514 O ILE A 32 10.476 7.218 4.213 1.00 0.00 O ATOM 515 CB ILE A 32 12.894 8.943 4.091 1.00 0.00 C ATOM 516 CG1 ILE A 32 14.123 8.712 3.218 1.00 0.00 C ATOM 517 CG2 ILE A 32 12.744 7.767 5.057 1.00 0.00 C ATOM 518 CD1 ILE A 32 13.973 7.370 2.501 1.00 0.00 C ATOM 0 HA ILE A 32 11.813 8.526 2.243 1.00 0.00 H new ATOM 0 HB ILE A 32 13.001 9.867 4.659 1.00 0.00 H new ATOM 0 HG12 ILE A 32 14.227 9.518 2.492 1.00 0.00 H new ATOM 0 HG13 ILE A 32 15.026 8.715 3.829 1.00 0.00 H new ATOM 0 HG21 ILE A 32 13.627 7.704 5.694 1.00 0.00 H new ATOM 0 HG22 ILE A 32 11.860 7.916 5.676 1.00 0.00 H new ATOM 0 HG23 ILE A 32 12.639 6.842 4.490 1.00 0.00 H new ATOM 0 HD11 ILE A 32 14.846 7.193 1.873 1.00 0.00 H new ATOM 0 HD12 ILE A 32 13.888 6.571 3.238 1.00 0.00 H new ATOM 0 HD13 ILE A 32 13.077 7.387 1.880 1.00 0.00 H new ATOM 530 N LYS A 33 9.366 9.092 3.995 1.00 0.00 N ATOM 531 CA LYS A 33 8.158 8.484 4.618 1.00 0.00 C ATOM 532 C LYS A 33 7.205 8.019 3.518 1.00 0.00 C ATOM 533 O LYS A 33 7.212 8.547 2.423 1.00 0.00 O ATOM 534 CB LYS A 33 7.524 9.601 5.449 1.00 0.00 C ATOM 535 CG LYS A 33 6.729 8.991 6.604 1.00 0.00 C ATOM 536 CD LYS A 33 7.202 9.597 7.927 1.00 0.00 C ATOM 537 CE LYS A 33 6.968 11.109 7.909 1.00 0.00 C ATOM 538 NZ LYS A 33 8.122 11.685 8.653 1.00 0.00 N ATOM 0 H LYS A 33 9.268 10.067 3.711 1.00 0.00 H new ATOM 0 HA LYS A 33 8.394 7.618 5.236 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.298 10.264 5.837 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.869 10.207 4.823 1.00 0.00 H new ATOM 0 HG2 LYS A 33 5.664 9.179 6.466 1.00 0.00 H new ATOM 0 HG3 LYS A 33 6.862 7.909 6.619 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.663 9.145 8.760 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.260 9.384 8.079 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.926 11.490 6.889 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.022 11.368 8.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.033 12.721 8.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.132 11.309 9.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.008 11.428 8.173 1.00 0.00 H new ATOM 552 N THR A 34 6.392 7.031 3.778 1.00 0.00 N ATOM 553 CA THR A 34 5.469 6.558 2.704 1.00 0.00 C ATOM 554 C THR A 34 4.010 6.746 3.118 1.00 0.00 C ATOM 555 O THR A 34 3.562 6.220 4.115 1.00 0.00 O ATOM 556 CB THR A 34 5.801 5.075 2.512 1.00 0.00 C ATOM 557 OG1 THR A 34 5.467 4.689 1.187 1.00 0.00 O ATOM 558 CG2 THR A 34 5.008 4.226 3.506 1.00 0.00 C ATOM 0 H THR A 34 6.326 6.538 4.669 1.00 0.00 H new ATOM 0 HA THR A 34 5.597 7.122 1.780 1.00 0.00 H new ATOM 0 HB THR A 34 6.866 4.920 2.685 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.603 4.226 1.189 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.251 3.173 3.361 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.266 4.521 4.523 1.00 0.00 H new ATOM 0 HG23 THR A 34 3.941 4.377 3.344 1.00 0.00 H new ATOM 566 N VAL A 35 3.261 7.486 2.348 1.00 0.00 N ATOM 567 CA VAL A 35 1.827 7.699 2.690 1.00 0.00 C ATOM 568 C VAL A 35 0.942 6.906 1.724 1.00 0.00 C ATOM 569 O VAL A 35 0.945 7.140 0.532 1.00 0.00 O ATOM 570 CB VAL A 35 1.593 9.201 2.531 1.00 0.00 C ATOM 571 CG1 VAL A 35 2.186 9.674 1.202 1.00 0.00 C ATOM 572 CG2 VAL A 35 0.090 9.486 2.546 1.00 0.00 C ATOM 0 H VAL A 35 3.579 7.952 1.498 1.00 0.00 H new ATOM 0 HA VAL A 35 1.585 7.363 3.698 1.00 0.00 H new ATOM 0 HB VAL A 35 2.074 9.732 3.353 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.019 10.745 1.090 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.257 9.471 1.188 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.706 9.143 0.380 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -0.078 10.557 2.433 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -0.389 8.954 1.724 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -0.335 9.150 3.492 1.00 0.00 H new ATOM 582 N ILE A 36 0.188 5.970 2.228 1.00 0.00 N ATOM 583 CA ILE A 36 -0.691 5.163 1.335 1.00 0.00 C ATOM 584 C ILE A 36 -2.103 5.752 1.312 1.00 0.00 C ATOM 585 O ILE A 36 -2.843 5.656 2.270 1.00 0.00 O ATOM 586 CB ILE A 36 -0.700 3.763 1.950 1.00 0.00 C ATOM 587 CG1 ILE A 36 0.732 3.355 2.309 1.00 0.00 C ATOM 588 CG2 ILE A 36 -1.274 2.767 0.942 1.00 0.00 C ATOM 589 CD1 ILE A 36 0.704 2.100 3.186 1.00 0.00 C ATOM 0 H ILE A 36 0.142 5.729 3.218 1.00 0.00 H new ATOM 0 HA ILE A 36 -0.337 5.152 0.304 1.00 0.00 H new ATOM 0 HB ILE A 36 -1.315 3.765 2.850 1.00 0.00 H new ATOM 0 HG12 ILE A 36 1.305 3.164 1.402 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.231 4.168 2.836 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -1.281 1.769 1.380 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -2.293 3.057 0.684 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -0.659 2.764 0.042 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.724 1.811 3.440 1.00 0.00 H new ATOM 0 HD12 ILE A 36 0.147 2.307 4.100 1.00 0.00 H new ATOM 0 HD13 ILE A 36 0.221 1.287 2.643 1.00 0.00 H new ATOM 601 N VAL A 37 -2.480 6.363 0.223 1.00 0.00 N ATOM 602 CA VAL A 37 -3.844 6.960 0.135 1.00 0.00 C ATOM 603 C VAL A 37 -4.778 6.040 -0.654 1.00 0.00 C ATOM 604 O VAL A 37 -5.960 6.295 -0.774 1.00 0.00 O ATOM 605 CB VAL A 37 -3.647 8.285 -0.602 1.00 0.00 C ATOM 606 CG1 VAL A 37 -3.361 8.010 -2.080 1.00 0.00 C ATOM 607 CG2 VAL A 37 -4.917 9.130 -0.478 1.00 0.00 C ATOM 0 H VAL A 37 -1.903 6.475 -0.611 1.00 0.00 H new ATOM 0 HA VAL A 37 -4.297 7.101 1.116 1.00 0.00 H new ATOM 0 HB VAL A 37 -2.807 8.823 -0.163 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -3.221 8.955 -2.605 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -2.457 7.407 -2.170 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -4.201 7.472 -2.519 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.778 10.075 -1.003 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -5.757 8.591 -0.917 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -5.122 9.326 0.574 1.00 0.00 H new ATOM 617 N ASN A 38 -4.258 4.972 -1.198 1.00 0.00 N ATOM 618 CA ASN A 38 -5.122 4.043 -1.983 1.00 0.00 C ATOM 619 C ASN A 38 -5.324 2.730 -1.220 1.00 0.00 C ATOM 620 O ASN A 38 -6.018 1.841 -1.674 1.00 0.00 O ATOM 621 CB ASN A 38 -4.356 3.794 -3.282 1.00 0.00 C ATOM 622 CG ASN A 38 -5.343 3.688 -4.445 1.00 0.00 C ATOM 623 OD1 ASN A 38 -5.140 4.280 -5.487 1.00 0.00 O ATOM 624 ND2 ASN A 38 -6.412 2.952 -4.311 1.00 0.00 N ATOM 0 H ASN A 38 -3.276 4.703 -1.133 1.00 0.00 H new ATOM 0 HA ASN A 38 -6.113 4.458 -2.165 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -3.651 4.606 -3.462 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -3.772 2.877 -3.202 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -7.077 2.874 -5.080 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -6.583 2.455 -3.437 1.00 0.00 H new ATOM 631 N MET A 39 -4.728 2.601 -0.068 1.00 0.00 N ATOM 632 CA MET A 39 -4.893 1.342 0.717 1.00 0.00 C ATOM 633 C MET A 39 -6.356 1.172 1.137 1.00 0.00 C ATOM 634 O MET A 39 -6.919 0.100 1.042 1.00 0.00 O ATOM 635 CB MET A 39 -3.998 1.517 1.944 1.00 0.00 C ATOM 636 CG MET A 39 -4.392 0.499 3.015 1.00 0.00 C ATOM 637 SD MET A 39 -3.351 0.726 4.478 1.00 0.00 S ATOM 638 CE MET A 39 -1.860 -0.061 3.821 1.00 0.00 C ATOM 0 H MET A 39 -4.135 3.309 0.365 1.00 0.00 H new ATOM 0 HA MET A 39 -4.622 0.457 0.141 1.00 0.00 H new ATOM 0 HB2 MET A 39 -2.953 1.382 1.666 1.00 0.00 H new ATOM 0 HB3 MET A 39 -4.095 2.529 2.336 1.00 0.00 H new ATOM 0 HG2 MET A 39 -5.442 0.623 3.280 1.00 0.00 H new ATOM 0 HG3 MET A 39 -4.278 -0.514 2.628 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.987 0.307 4.360 1.00 0.00 H new ATOM 0 HE2 MET A 39 -1.934 -1.141 3.944 1.00 0.00 H new ATOM 0 HE3 MET A 39 -1.759 0.177 2.762 1.00 0.00 H new ATOM 648 N VAL A 40 -6.973 2.223 1.602 1.00 0.00 N ATOM 649 CA VAL A 40 -8.398 2.123 2.029 1.00 0.00 C ATOM 650 C VAL A 40 -9.306 1.935 0.811 1.00 0.00 C ATOM 651 O VAL A 40 -10.260 1.183 0.848 1.00 0.00 O ATOM 652 CB VAL A 40 -8.698 3.453 2.719 1.00 0.00 C ATOM 653 CG1 VAL A 40 -8.643 4.586 1.692 1.00 0.00 C ATOM 654 CG2 VAL A 40 -10.096 3.399 3.340 1.00 0.00 C ATOM 0 H VAL A 40 -6.553 3.147 1.705 1.00 0.00 H new ATOM 0 HA VAL A 40 -8.572 1.272 2.688 1.00 0.00 H new ATOM 0 HB VAL A 40 -7.958 3.633 3.499 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -8.857 5.534 2.185 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.649 4.625 1.246 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -9.384 4.407 0.913 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -10.312 4.347 3.833 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -10.835 3.220 2.559 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -10.138 2.592 4.071 1.00 0.00 H new ATOM 664 N ASP A 41 -9.022 2.612 -0.267 1.00 0.00 N ATOM 665 CA ASP A 41 -9.874 2.469 -1.483 1.00 0.00 C ATOM 666 C ASP A 41 -9.821 1.029 -1.997 1.00 0.00 C ATOM 667 O ASP A 41 -10.837 0.406 -2.236 1.00 0.00 O ATOM 668 CB ASP A 41 -9.267 3.428 -2.506 1.00 0.00 C ATOM 669 CG ASP A 41 -10.104 3.405 -3.786 1.00 0.00 C ATOM 670 OD1 ASP A 41 -11.091 4.119 -3.839 1.00 0.00 O ATOM 671 OD2 ASP A 41 -9.742 2.672 -4.693 1.00 0.00 O ATOM 0 H ASP A 41 -8.238 3.258 -0.359 1.00 0.00 H new ATOM 0 HA ASP A 41 -10.921 2.696 -1.284 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -9.234 4.438 -2.098 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -8.239 3.139 -2.726 1.00 0.00 H new ATOM 676 N VAL A 42 -8.644 0.494 -2.170 1.00 0.00 N ATOM 677 CA VAL A 42 -8.528 -0.907 -2.667 1.00 0.00 C ATOM 678 C VAL A 42 -9.031 -1.888 -1.603 1.00 0.00 C ATOM 679 O VAL A 42 -9.770 -2.807 -1.892 1.00 0.00 O ATOM 680 CB VAL A 42 -7.037 -1.114 -2.932 1.00 0.00 C ATOM 681 CG1 VAL A 42 -6.256 -0.969 -1.623 1.00 0.00 C ATOM 682 CG2 VAL A 42 -6.813 -2.516 -3.504 1.00 0.00 C ATOM 0 H VAL A 42 -7.758 0.965 -1.989 1.00 0.00 H new ATOM 0 HA VAL A 42 -9.125 -1.079 -3.563 1.00 0.00 H new ATOM 0 HB VAL A 42 -6.689 -0.367 -3.645 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -5.193 -1.117 -1.815 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -6.415 0.028 -1.213 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -6.603 -1.715 -0.908 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -5.750 -2.666 -3.694 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -7.163 -3.261 -2.789 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -7.367 -2.621 -4.437 1.00 0.00 H new ATOM 692 N ALA A 43 -8.634 -1.698 -0.374 1.00 0.00 N ATOM 693 CA ALA A 43 -9.086 -2.619 0.709 1.00 0.00 C ATOM 694 C ALA A 43 -10.587 -2.455 0.955 1.00 0.00 C ATOM 695 O ALA A 43 -11.283 -3.401 1.261 1.00 0.00 O ATOM 696 CB ALA A 43 -8.291 -2.198 1.944 1.00 0.00 C ATOM 0 H ALA A 43 -8.016 -0.945 -0.073 1.00 0.00 H new ATOM 0 HA ALA A 43 -8.921 -3.666 0.455 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.567 -2.830 2.788 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.225 -2.305 1.744 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -8.513 -1.158 2.182 1.00 0.00 H new ATOM 702 N LYS A 44 -11.087 -1.258 0.828 1.00 0.00 N ATOM 703 CA LYS A 44 -12.542 -1.027 1.060 1.00 0.00 C ATOM 704 C LYS A 44 -13.373 -1.717 -0.026 1.00 0.00 C ATOM 705 O LYS A 44 -14.443 -2.231 0.232 1.00 0.00 O ATOM 706 CB LYS A 44 -12.719 0.489 0.985 1.00 0.00 C ATOM 707 CG LYS A 44 -14.197 0.841 1.165 1.00 0.00 C ATOM 708 CD LYS A 44 -14.583 1.943 0.177 1.00 0.00 C ATOM 709 CE LYS A 44 -15.548 2.921 0.854 1.00 0.00 C ATOM 710 NZ LYS A 44 -14.679 3.815 1.668 1.00 0.00 N ATOM 0 H LYS A 44 -10.551 -0.428 0.573 1.00 0.00 H new ATOM 0 HA LYS A 44 -12.874 -1.432 2.016 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -12.122 0.974 1.758 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -12.360 0.860 0.025 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -14.815 -0.042 1.001 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -14.381 1.173 2.187 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -13.692 2.471 -0.162 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -15.050 1.507 -0.706 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -16.118 3.488 0.117 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -16.270 2.395 1.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -15.060 3.884 2.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -13.716 3.425 1.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -14.654 4.761 1.237 1.00 0.00 H new ATOM 724 N ALA A 45 -12.893 -1.728 -1.239 1.00 0.00 N ATOM 725 CA ALA A 45 -13.660 -2.380 -2.339 1.00 0.00 C ATOM 726 C ALA A 45 -13.625 -3.903 -2.189 1.00 0.00 C ATOM 727 O ALA A 45 -14.464 -4.607 -2.716 1.00 0.00 O ATOM 728 CB ALA A 45 -12.950 -1.953 -3.624 1.00 0.00 C ATOM 0 H ALA A 45 -12.003 -1.314 -1.517 1.00 0.00 H new ATOM 0 HA ALA A 45 -14.710 -2.088 -2.334 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -13.456 -2.394 -4.483 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -12.972 -0.866 -3.708 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -11.915 -2.294 -3.598 1.00 0.00 H new ATOM 734 N LEU A 46 -12.661 -4.421 -1.478 1.00 0.00 N ATOM 735 CA LEU A 46 -12.578 -5.900 -1.305 1.00 0.00 C ATOM 736 C LEU A 46 -12.731 -6.279 0.172 1.00 0.00 C ATOM 737 O LEU A 46 -12.857 -7.439 0.513 1.00 0.00 O ATOM 738 CB LEU A 46 -11.187 -6.280 -1.813 1.00 0.00 C ATOM 739 CG LEU A 46 -10.865 -7.716 -1.398 1.00 0.00 C ATOM 740 CD1 LEU A 46 -10.062 -8.400 -2.507 1.00 0.00 C ATOM 741 CD2 LEU A 46 -10.040 -7.699 -0.109 1.00 0.00 C ATOM 0 H LEU A 46 -11.929 -3.886 -1.010 1.00 0.00 H new ATOM 0 HA LEU A 46 -13.369 -6.420 -1.846 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -11.147 -6.187 -2.898 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -10.441 -5.597 -1.406 1.00 0.00 H new ATOM 0 HG LEU A 46 -11.793 -8.263 -1.231 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -9.832 -9.424 -2.211 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -10.647 -8.410 -3.426 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -9.134 -7.854 -2.674 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.809 -8.722 0.189 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -9.112 -7.152 -0.278 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -10.610 -7.211 0.681 1.00 0.00 H new ATOM 753 N ASN A 47 -12.720 -5.313 1.051 1.00 0.00 N ATOM 754 CA ASN A 47 -12.864 -5.627 2.503 1.00 0.00 C ATOM 755 C ASN A 47 -12.610 -4.372 3.345 1.00 0.00 C ATOM 756 O ASN A 47 -12.887 -3.266 2.928 1.00 0.00 O ATOM 757 CB ASN A 47 -11.798 -6.688 2.787 1.00 0.00 C ATOM 758 CG ASN A 47 -12.454 -7.909 3.434 1.00 0.00 C ATOM 759 OD1 ASN A 47 -13.593 -7.852 3.851 1.00 0.00 O ATOM 760 ND2 ASN A 47 -11.777 -9.021 3.535 1.00 0.00 N ATOM 0 H ASN A 47 -12.618 -4.323 0.828 1.00 0.00 H new ATOM 0 HA ASN A 47 -13.866 -5.978 2.751 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -11.301 -6.977 1.861 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -11.031 -6.281 3.447 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -12.205 -9.841 3.964 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -10.820 -9.069 3.185 1.00 0.00 H new ATOM 767 N ARG A 48 -12.085 -4.537 4.529 1.00 0.00 N ATOM 768 CA ARG A 48 -11.813 -3.355 5.398 1.00 0.00 C ATOM 769 C ARG A 48 -10.351 -2.923 5.253 1.00 0.00 C ATOM 770 O ARG A 48 -9.550 -3.629 4.671 1.00 0.00 O ATOM 771 CB ARG A 48 -12.093 -3.840 6.822 1.00 0.00 C ATOM 772 CG ARG A 48 -13.357 -4.704 6.832 1.00 0.00 C ATOM 773 CD ARG A 48 -14.078 -4.540 8.172 1.00 0.00 C ATOM 774 NE ARG A 48 -15.527 -4.538 7.830 1.00 0.00 N ATOM 775 CZ ARG A 48 -16.229 -5.632 7.950 1.00 0.00 C ATOM 776 NH1 ARG A 48 -15.670 -6.791 7.734 1.00 0.00 N ATOM 777 NH2 ARG A 48 -17.487 -5.567 8.287 1.00 0.00 N ATOM 0 H ARG A 48 -11.833 -5.439 4.933 1.00 0.00 H new ATOM 0 HA ARG A 48 -12.427 -2.494 5.134 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -11.245 -4.414 7.194 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -12.218 -2.987 7.489 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -14.016 -4.412 6.014 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -13.096 -5.750 6.673 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -13.834 -5.355 8.854 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -13.787 -3.613 8.666 1.00 0.00 H new ATOM 0 HE ARG A 48 -15.972 -3.681 7.502 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -14.686 -6.841 7.472 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -16.217 -7.647 7.827 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -17.923 -4.661 8.457 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -18.035 -6.422 8.381 1.00 0.00 H new ATOM 791 N PRO A 49 -10.050 -1.772 5.792 1.00 0.00 N ATOM 792 CA PRO A 49 -8.666 -1.238 5.723 1.00 0.00 C ATOM 793 C PRO A 49 -7.741 -2.032 6.649 1.00 0.00 C ATOM 794 O PRO A 49 -8.030 -2.207 7.816 1.00 0.00 O ATOM 795 CB PRO A 49 -8.815 0.203 6.202 1.00 0.00 C ATOM 796 CG PRO A 49 -10.046 0.203 7.051 1.00 0.00 C ATOM 797 CD PRO A 49 -10.956 -0.868 6.508 1.00 0.00 C ATOM 0 HA PRO A 49 -8.227 -1.306 4.728 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -7.942 0.522 6.772 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -8.915 0.890 5.362 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -9.796 0.004 8.093 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -10.535 1.177 7.021 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -11.486 -1.385 7.308 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -11.712 -0.450 5.843 1.00 0.00 H new ATOM 805 N PRO A 50 -6.654 -2.493 6.090 1.00 0.00 N ATOM 806 CA PRO A 50 -5.671 -3.283 6.870 1.00 0.00 C ATOM 807 C PRO A 50 -4.853 -2.376 7.797 1.00 0.00 C ATOM 808 O PRO A 50 -3.644 -2.476 7.865 1.00 0.00 O ATOM 809 CB PRO A 50 -4.779 -3.902 5.797 1.00 0.00 C ATOM 810 CG PRO A 50 -4.893 -2.985 4.618 1.00 0.00 C ATOM 811 CD PRO A 50 -6.244 -2.322 4.692 1.00 0.00 C ATOM 0 HA PRO A 50 -6.141 -4.025 7.515 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -3.747 -3.979 6.139 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -5.107 -4.911 5.545 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -4.098 -2.239 4.633 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -4.789 -3.542 3.687 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -6.186 -1.268 4.420 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -6.954 -2.788 4.009 1.00 0.00 H new ATOM 819 N THR A 51 -5.499 -1.497 8.513 1.00 0.00 N ATOM 820 CA THR A 51 -4.751 -0.594 9.435 1.00 0.00 C ATOM 821 C THR A 51 -4.155 -1.402 10.592 1.00 0.00 C ATOM 822 O THR A 51 -3.165 -1.020 11.184 1.00 0.00 O ATOM 823 CB THR A 51 -5.794 0.396 9.953 1.00 0.00 C ATOM 824 OG1 THR A 51 -7.075 -0.219 9.947 1.00 0.00 O ATOM 825 CG2 THR A 51 -5.816 1.634 9.055 1.00 0.00 C ATOM 0 H THR A 51 -6.510 -1.365 8.500 1.00 0.00 H new ATOM 0 HA THR A 51 -3.923 -0.088 8.939 1.00 0.00 H new ATOM 0 HB THR A 51 -5.539 0.692 10.970 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.744 0.415 10.281 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.560 2.339 9.425 1.00 0.00 H new ATOM 0 HG22 THR A 51 -4.834 2.106 9.062 1.00 0.00 H new ATOM 0 HG23 THR A 51 -6.070 1.340 8.037 1.00 0.00 H new ATOM 833 N TYR A 52 -4.754 -2.513 10.919 1.00 0.00 N ATOM 834 CA TYR A 52 -4.230 -3.348 12.039 1.00 0.00 C ATOM 835 C TYR A 52 -2.952 -4.081 11.617 1.00 0.00 C ATOM 836 O TYR A 52 -1.935 -3.981 12.274 1.00 0.00 O ATOM 837 CB TYR A 52 -5.345 -4.349 12.342 1.00 0.00 C ATOM 838 CG TYR A 52 -5.913 -4.071 13.713 1.00 0.00 C ATOM 839 CD1 TYR A 52 -5.309 -4.628 14.847 1.00 0.00 C ATOM 840 CD2 TYR A 52 -7.044 -3.257 13.852 1.00 0.00 C ATOM 841 CE1 TYR A 52 -5.836 -4.371 16.118 1.00 0.00 C ATOM 842 CE2 TYR A 52 -7.571 -3.001 15.123 1.00 0.00 C ATOM 843 CZ TYR A 52 -6.967 -3.557 16.256 1.00 0.00 C ATOM 844 OH TYR A 52 -7.486 -3.304 17.509 1.00 0.00 O ATOM 0 H TYR A 52 -5.586 -2.881 10.458 1.00 0.00 H new ATOM 0 HA TYR A 52 -3.971 -2.745 12.909 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -6.130 -4.274 11.589 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -4.957 -5.367 12.297 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -4.437 -5.256 14.741 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -7.510 -2.827 12.978 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.370 -4.801 16.993 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -8.444 -2.374 15.229 1.00 0.00 H new ATOM 0 HH TYR A 52 -8.269 -2.721 17.427 1.00 0.00 H new ATOM 854 N PRO A 53 -3.049 -4.804 10.531 1.00 0.00 N ATOM 855 CA PRO A 53 -1.884 -5.571 10.021 1.00 0.00 C ATOM 856 C PRO A 53 -0.811 -4.627 9.470 1.00 0.00 C ATOM 857 O PRO A 53 0.341 -4.993 9.340 1.00 0.00 O ATOM 858 CB PRO A 53 -2.481 -6.433 8.911 1.00 0.00 C ATOM 859 CG PRO A 53 -3.705 -5.697 8.473 1.00 0.00 C ATOM 860 CD PRO A 53 -4.234 -4.975 9.684 1.00 0.00 C ATOM 0 HA PRO A 53 -1.391 -6.161 10.793 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -1.779 -6.559 8.087 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -2.728 -7.431 9.274 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -3.468 -4.993 7.676 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -4.451 -6.387 8.078 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -4.677 -4.016 9.417 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -5.007 -5.554 10.189 1.00 0.00 H new ATOM 868 N THR A 54 -1.173 -3.415 9.147 1.00 0.00 N ATOM 869 CA THR A 54 -0.165 -2.458 8.609 1.00 0.00 C ATOM 870 C THR A 54 0.999 -2.314 9.595 1.00 0.00 C ATOM 871 O THR A 54 2.074 -1.873 9.242 1.00 0.00 O ATOM 872 CB THR A 54 -0.916 -1.133 8.463 1.00 0.00 C ATOM 873 OG1 THR A 54 -1.781 -1.204 7.338 1.00 0.00 O ATOM 874 CG2 THR A 54 0.084 0.008 8.266 1.00 0.00 C ATOM 0 H THR A 54 -2.121 -3.047 9.232 1.00 0.00 H new ATOM 0 HA THR A 54 0.260 -2.789 7.661 1.00 0.00 H new ATOM 0 HB THR A 54 -1.501 -0.947 9.364 1.00 0.00 H new ATOM 0 HG1 THR A 54 -2.392 -1.963 7.443 1.00 0.00 H new ATOM 0 HG21 THR A 54 -0.455 0.950 8.162 1.00 0.00 H new ATOM 0 HG22 THR A 54 0.748 0.063 9.129 1.00 0.00 H new ATOM 0 HG23 THR A 54 0.672 -0.175 7.366 1.00 0.00 H new ATOM 882 N LYS A 55 0.791 -2.686 10.830 1.00 0.00 N ATOM 883 CA LYS A 55 1.883 -2.573 11.839 1.00 0.00 C ATOM 884 C LYS A 55 2.951 -3.645 11.592 1.00 0.00 C ATOM 885 O LYS A 55 4.133 -3.392 11.700 1.00 0.00 O ATOM 886 CB LYS A 55 1.201 -2.796 13.189 1.00 0.00 C ATOM 887 CG LYS A 55 1.748 -1.795 14.208 1.00 0.00 C ATOM 888 CD LYS A 55 0.850 -1.784 15.447 1.00 0.00 C ATOM 889 CE LYS A 55 1.145 -0.533 16.278 1.00 0.00 C ATOM 890 NZ LYS A 55 1.102 -0.993 17.695 1.00 0.00 N ATOM 0 H LYS A 55 -0.088 -3.063 11.183 1.00 0.00 H new ATOM 0 HA LYS A 55 2.388 -1.608 11.792 1.00 0.00 H new ATOM 0 HB2 LYS A 55 0.122 -2.676 13.088 1.00 0.00 H new ATOM 0 HB3 LYS A 55 1.377 -3.815 13.534 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.767 -2.064 14.487 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.790 -0.799 13.768 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.199 -1.798 15.150 1.00 0.00 H new ATOM 0 HD3 LYS A 55 1.024 -2.680 16.044 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.120 -0.114 16.028 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.406 0.247 16.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 1.295 -0.190 18.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 0.160 -1.381 17.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.821 -1.730 17.843 1.00 0.00 H new ATOM 904 N TYR A 56 2.542 -4.841 11.266 1.00 0.00 N ATOM 905 CA TYR A 56 3.537 -5.927 11.017 1.00 0.00 C ATOM 906 C TYR A 56 4.485 -5.521 9.885 1.00 0.00 C ATOM 907 O TYR A 56 5.693 -5.606 10.010 1.00 0.00 O ATOM 908 CB TYR A 56 2.703 -7.143 10.610 1.00 0.00 C ATOM 909 CG TYR A 56 2.939 -8.268 11.590 1.00 0.00 C ATOM 910 CD1 TYR A 56 4.160 -8.952 11.590 1.00 0.00 C ATOM 911 CD2 TYR A 56 1.936 -8.626 12.498 1.00 0.00 C ATOM 912 CE1 TYR A 56 4.378 -9.995 12.500 1.00 0.00 C ATOM 913 CE2 TYR A 56 2.153 -9.668 13.407 1.00 0.00 C ATOM 914 CZ TYR A 56 3.375 -10.353 13.407 1.00 0.00 C ATOM 915 OH TYR A 56 3.590 -11.380 14.303 1.00 0.00 O ATOM 0 H TYR A 56 1.565 -5.114 11.161 1.00 0.00 H new ATOM 0 HA TYR A 56 4.154 -6.133 11.891 1.00 0.00 H new ATOM 0 HB2 TYR A 56 1.645 -6.881 10.589 1.00 0.00 H new ATOM 0 HB3 TYR A 56 2.973 -7.461 9.603 1.00 0.00 H new ATOM 0 HD1 TYR A 56 4.934 -8.676 10.889 1.00 0.00 H new ATOM 0 HD2 TYR A 56 0.994 -8.098 12.497 1.00 0.00 H new ATOM 0 HE1 TYR A 56 5.320 -10.523 12.501 1.00 0.00 H new ATOM 0 HE2 TYR A 56 1.379 -9.944 14.108 1.00 0.00 H new ATOM 0 HH TYR A 56 2.794 -11.499 14.862 1.00 0.00 H new ATOM 925 N PHE A 57 3.950 -5.075 8.782 1.00 0.00 N ATOM 926 CA PHE A 57 4.826 -4.660 7.652 1.00 0.00 C ATOM 927 C PHE A 57 5.789 -3.572 8.125 1.00 0.00 C ATOM 928 O PHE A 57 6.931 -3.516 7.716 1.00 0.00 O ATOM 929 CB PHE A 57 3.872 -4.110 6.590 1.00 0.00 C ATOM 930 CG PHE A 57 3.207 -5.257 5.867 1.00 0.00 C ATOM 931 CD1 PHE A 57 3.963 -6.363 5.461 1.00 0.00 C ATOM 932 CD2 PHE A 57 1.833 -5.213 5.601 1.00 0.00 C ATOM 933 CE1 PHE A 57 3.346 -7.425 4.790 1.00 0.00 C ATOM 934 CE2 PHE A 57 1.216 -6.275 4.930 1.00 0.00 C ATOM 935 CZ PHE A 57 1.973 -7.382 4.524 1.00 0.00 C ATOM 0 H PHE A 57 2.948 -4.980 8.615 1.00 0.00 H new ATOM 0 HA PHE A 57 5.429 -5.481 7.264 1.00 0.00 H new ATOM 0 HB2 PHE A 57 3.119 -3.475 7.056 1.00 0.00 H new ATOM 0 HB3 PHE A 57 4.419 -3.488 5.882 1.00 0.00 H new ATOM 0 HD1 PHE A 57 5.023 -6.397 5.666 1.00 0.00 H new ATOM 0 HD2 PHE A 57 1.249 -4.360 5.914 1.00 0.00 H new ATOM 0 HE1 PHE A 57 3.930 -8.278 4.477 1.00 0.00 H new ATOM 0 HE2 PHE A 57 0.156 -6.241 4.725 1.00 0.00 H new ATOM 0 HZ PHE A 57 1.497 -8.202 4.006 1.00 0.00 H new ATOM 945 N GLY A 58 5.336 -2.711 8.995 1.00 0.00 N ATOM 946 CA GLY A 58 6.221 -1.629 9.506 1.00 0.00 C ATOM 947 C GLY A 58 7.364 -2.247 10.313 1.00 0.00 C ATOM 948 O GLY A 58 8.479 -1.762 10.300 1.00 0.00 O ATOM 0 H GLY A 58 4.389 -2.711 9.374 1.00 0.00 H new ATOM 0 HA2 GLY A 58 6.621 -1.048 8.675 1.00 0.00 H new ATOM 0 HA3 GLY A 58 5.650 -0.942 10.130 1.00 0.00 H new ATOM 952 N CYS A 59 7.102 -3.313 11.016 1.00 0.00 N ATOM 953 CA CYS A 59 8.180 -3.953 11.819 1.00 0.00 C ATOM 954 C CYS A 59 9.356 -4.317 10.911 1.00 0.00 C ATOM 955 O CYS A 59 10.504 -4.210 11.291 1.00 0.00 O ATOM 956 CB CYS A 59 7.545 -5.213 12.407 1.00 0.00 C ATOM 957 SG CYS A 59 6.380 -4.748 13.712 1.00 0.00 S ATOM 0 H CYS A 59 6.190 -3.768 11.069 1.00 0.00 H new ATOM 0 HA CYS A 59 8.566 -3.295 12.598 1.00 0.00 H new ATOM 0 HB2 CYS A 59 7.029 -5.772 11.626 1.00 0.00 H new ATOM 0 HB3 CYS A 59 8.317 -5.868 12.810 1.00 0.00 H new ATOM 0 HG CYS A 59 5.347 -4.162 13.183 1.00 0.00 H new ATOM 963 N GLU A 60 9.076 -4.746 9.710 1.00 0.00 N ATOM 964 CA GLU A 60 10.177 -5.116 8.775 1.00 0.00 C ATOM 965 C GLU A 60 11.012 -3.883 8.408 1.00 0.00 C ATOM 966 O GLU A 60 12.225 -3.905 8.472 1.00 0.00 O ATOM 967 CB GLU A 60 9.473 -5.673 7.537 1.00 0.00 C ATOM 968 CG GLU A 60 9.970 -7.093 7.261 1.00 0.00 C ATOM 969 CD GLU A 60 9.041 -8.102 7.940 1.00 0.00 C ATOM 970 OE1 GLU A 60 7.913 -8.230 7.494 1.00 0.00 O ATOM 971 OE2 GLU A 60 9.474 -8.728 8.894 1.00 0.00 O ATOM 0 H GLU A 60 8.133 -4.856 9.336 1.00 0.00 H new ATOM 0 HA GLU A 60 10.864 -5.838 9.218 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.394 -5.678 7.691 1.00 0.00 H new ATOM 0 HB3 GLU A 60 9.669 -5.034 6.676 1.00 0.00 H new ATOM 0 HG2 GLU A 60 10.000 -7.276 6.187 1.00 0.00 H new ATOM 0 HG3 GLU A 60 10.987 -7.212 7.633 1.00 0.00 H new ATOM 978 N LEU A 61 10.376 -2.811 8.017 1.00 0.00 N ATOM 979 CA LEU A 61 11.145 -1.584 7.638 1.00 0.00 C ATOM 980 C LEU A 61 11.583 -0.800 8.882 1.00 0.00 C ATOM 981 O LEU A 61 12.037 0.323 8.788 1.00 0.00 O ATOM 982 CB LEU A 61 10.191 -0.744 6.778 1.00 0.00 C ATOM 983 CG LEU A 61 8.785 -0.750 7.385 1.00 0.00 C ATOM 984 CD1 LEU A 61 8.289 0.686 7.551 1.00 0.00 C ATOM 985 CD2 LEU A 61 7.836 -1.509 6.453 1.00 0.00 C ATOM 0 H LEU A 61 9.362 -2.729 7.943 1.00 0.00 H new ATOM 0 HA LEU A 61 12.057 -1.840 7.098 1.00 0.00 H new ATOM 0 HB2 LEU A 61 10.560 0.279 6.707 1.00 0.00 H new ATOM 0 HB3 LEU A 61 10.159 -1.142 5.764 1.00 0.00 H new ATOM 0 HG LEU A 61 8.813 -1.237 8.360 1.00 0.00 H new ATOM 0 HD11 LEU A 61 7.288 0.678 7.983 1.00 0.00 H new ATOM 0 HD12 LEU A 61 8.965 1.230 8.211 1.00 0.00 H new ATOM 0 HD13 LEU A 61 8.260 1.176 6.578 1.00 0.00 H new ATOM 0 HD21 LEU A 61 6.834 -1.516 6.881 1.00 0.00 H new ATOM 0 HD22 LEU A 61 7.812 -1.018 5.480 1.00 0.00 H new ATOM 0 HD23 LEU A 61 8.186 -2.534 6.333 1.00 0.00 H new ATOM 997 N GLY A 62 11.463 -1.383 10.045 1.00 0.00 N ATOM 998 CA GLY A 62 11.887 -0.668 11.287 1.00 0.00 C ATOM 999 C GLY A 62 10.968 0.528 11.546 1.00 0.00 C ATOM 1000 O GLY A 62 11.176 1.297 12.463 1.00 0.00 O ATOM 0 H GLY A 62 11.091 -2.321 10.190 1.00 0.00 H new ATOM 0 HA2 GLY A 62 11.857 -1.350 12.137 1.00 0.00 H new ATOM 0 HA3 GLY A 62 12.918 -0.329 11.187 1.00 0.00 H new ATOM 1004 N ALA A 63 9.947 0.687 10.750 1.00 0.00 N ATOM 1005 CA ALA A 63 9.006 1.827 10.951 1.00 0.00 C ATOM 1006 C ALA A 63 7.611 1.279 11.247 1.00 0.00 C ATOM 1007 O ALA A 63 7.338 0.121 11.017 1.00 0.00 O ATOM 1008 CB ALA A 63 9.017 2.595 9.633 1.00 0.00 C ATOM 0 H ALA A 63 9.722 0.075 9.966 1.00 0.00 H new ATOM 0 HA ALA A 63 9.291 2.469 11.785 1.00 0.00 H new ATOM 0 HB1 ALA A 63 8.346 3.451 9.705 1.00 0.00 H new ATOM 0 HB2 ALA A 63 10.028 2.944 9.424 1.00 0.00 H new ATOM 0 HB3 ALA A 63 8.685 1.940 8.827 1.00 0.00 H new ATOM 1014 N GLN A 64 6.721 2.081 11.758 1.00 0.00 N ATOM 1015 CA GLN A 64 5.370 1.560 12.054 1.00 0.00 C ATOM 1016 C GLN A 64 4.358 2.167 11.090 1.00 0.00 C ATOM 1017 O GLN A 64 4.456 2.013 9.888 1.00 0.00 O ATOM 1018 CB GLN A 64 5.088 1.996 13.491 1.00 0.00 C ATOM 1019 CG GLN A 64 6.258 1.589 14.388 1.00 0.00 C ATOM 1020 CD GLN A 64 5.780 1.482 15.838 1.00 0.00 C ATOM 1021 OE1 GLN A 64 6.146 0.564 16.545 1.00 0.00 O ATOM 1022 NE2 GLN A 64 4.971 2.389 16.313 1.00 0.00 N ATOM 0 H GLN A 64 6.873 3.065 11.980 1.00 0.00 H new ATOM 0 HA GLN A 64 5.302 0.478 11.942 1.00 0.00 H new ATOM 0 HB2 GLN A 64 4.943 3.075 13.533 1.00 0.00 H new ATOM 0 HB3 GLN A 64 4.166 1.536 13.847 1.00 0.00 H new ATOM 0 HG2 GLN A 64 6.667 0.634 14.058 1.00 0.00 H new ATOM 0 HG3 GLN A 64 7.060 2.323 14.312 1.00 0.00 H new ATOM 0 HE21 GLN A 64 4.664 3.160 15.719 1.00 0.00 H new ATOM 0 HE22 GLN A 64 4.646 2.327 17.278 1.00 0.00 H new ATOM 1031 N THR A 65 3.385 2.850 11.607 1.00 0.00 N ATOM 1032 CA THR A 65 2.357 3.464 10.721 1.00 0.00 C ATOM 1033 C THR A 65 1.803 4.752 11.337 1.00 0.00 C ATOM 1034 O THR A 65 2.045 5.061 12.487 1.00 0.00 O ATOM 1035 CB THR A 65 1.252 2.416 10.583 1.00 0.00 C ATOM 1036 OG1 THR A 65 0.283 2.615 11.602 1.00 0.00 O ATOM 1037 CG2 THR A 65 1.844 1.010 10.704 1.00 0.00 C ATOM 0 H THR A 65 3.253 3.013 12.605 1.00 0.00 H new ATOM 0 HA THR A 65 2.778 3.738 9.753 1.00 0.00 H new ATOM 0 HB THR A 65 0.781 2.519 9.605 1.00 0.00 H new ATOM 0 HG1 THR A 65 -0.612 2.633 11.203 1.00 0.00 H new ATOM 0 HG21 THR A 65 1.049 0.271 10.604 1.00 0.00 H new ATOM 0 HG22 THR A 65 2.582 0.857 9.917 1.00 0.00 H new ATOM 0 HG23 THR A 65 2.323 0.899 11.677 1.00 0.00 H new ATOM 1045 N GLN A 66 1.040 5.486 10.578 1.00 0.00 N ATOM 1046 CA GLN A 66 0.433 6.743 11.105 1.00 0.00 C ATOM 1047 C GLN A 66 -0.988 6.856 10.560 1.00 0.00 C ATOM 1048 O GLN A 66 -1.245 6.522 9.420 1.00 0.00 O ATOM 1049 CB GLN A 66 1.315 7.873 10.570 1.00 0.00 C ATOM 1050 CG GLN A 66 2.273 8.338 11.669 1.00 0.00 C ATOM 1051 CD GLN A 66 1.633 9.484 12.453 1.00 0.00 C ATOM 1052 OE1 GLN A 66 0.809 10.208 11.930 1.00 0.00 O ATOM 1053 NE2 GLN A 66 1.979 9.682 13.696 1.00 0.00 N ATOM 0 H GLN A 66 0.808 5.269 9.609 1.00 0.00 H new ATOM 0 HA GLN A 66 0.379 6.774 12.193 1.00 0.00 H new ATOM 0 HB2 GLN A 66 1.879 7.529 9.703 1.00 0.00 H new ATOM 0 HB3 GLN A 66 0.695 8.706 10.237 1.00 0.00 H new ATOM 0 HG2 GLN A 66 2.504 7.510 12.339 1.00 0.00 H new ATOM 0 HG3 GLN A 66 3.215 8.665 11.230 1.00 0.00 H new ATOM 0 HE21 GLN A 66 2.671 9.075 14.136 1.00 0.00 H new ATOM 0 HE22 GLN A 66 1.558 10.444 14.227 1.00 0.00 H new ATOM 1062 N PHE A 67 -1.926 7.285 11.356 1.00 0.00 N ATOM 1063 CA PHE A 67 -3.319 7.360 10.843 1.00 0.00 C ATOM 1064 C PHE A 67 -3.949 8.733 11.025 1.00 0.00 C ATOM 1065 O PHE A 67 -3.754 9.396 12.024 1.00 0.00 O ATOM 1066 CB PHE A 67 -4.064 6.291 11.630 1.00 0.00 C ATOM 1067 CG PHE A 67 -3.747 4.989 10.967 1.00 0.00 C ATOM 1068 CD1 PHE A 67 -4.051 4.837 9.619 1.00 0.00 C ATOM 1069 CD2 PHE A 67 -3.113 3.960 11.669 1.00 0.00 C ATOM 1070 CE1 PHE A 67 -3.724 3.663 8.958 1.00 0.00 C ATOM 1071 CE2 PHE A 67 -2.790 2.769 11.010 1.00 0.00 C ATOM 1072 CZ PHE A 67 -3.092 2.622 9.650 1.00 0.00 C ATOM 0 H PHE A 67 -1.792 7.582 12.323 1.00 0.00 H new ATOM 0 HA PHE A 67 -3.356 7.196 9.766 1.00 0.00 H new ATOM 0 HB2 PHE A 67 -3.748 6.284 12.673 1.00 0.00 H new ATOM 0 HB3 PHE A 67 -5.137 6.480 11.624 1.00 0.00 H new ATOM 0 HD1 PHE A 67 -4.544 5.636 9.085 1.00 0.00 H new ATOM 0 HD2 PHE A 67 -2.874 4.084 12.715 1.00 0.00 H new ATOM 0 HE1 PHE A 67 -3.957 3.551 7.909 1.00 0.00 H new ATOM 0 HE2 PHE A 67 -2.309 1.965 11.548 1.00 0.00 H new ATOM 0 HZ PHE A 67 -2.838 1.707 9.136 1.00 0.00 H new ATOM 1082 N ASP A 68 -4.733 9.147 10.068 1.00 0.00 N ATOM 1083 CA ASP A 68 -5.412 10.463 10.187 1.00 0.00 C ATOM 1084 C ASP A 68 -6.922 10.257 10.063 1.00 0.00 C ATOM 1085 O ASP A 68 -7.414 9.809 9.046 1.00 0.00 O ATOM 1086 CB ASP A 68 -4.877 11.298 9.024 1.00 0.00 C ATOM 1087 CG ASP A 68 -3.355 11.404 9.128 1.00 0.00 C ATOM 1088 OD1 ASP A 68 -2.737 10.423 9.510 1.00 0.00 O ATOM 1089 OD2 ASP A 68 -2.832 12.463 8.825 1.00 0.00 O ATOM 0 H ASP A 68 -4.931 8.630 9.211 1.00 0.00 H new ATOM 0 HA ASP A 68 -5.225 10.954 11.142 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -5.156 10.840 8.075 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -5.323 12.292 9.041 1.00 0.00 H new ATOM 1094 N VAL A 69 -7.659 10.574 11.088 1.00 0.00 N ATOM 1095 CA VAL A 69 -9.136 10.387 11.025 1.00 0.00 C ATOM 1096 C VAL A 69 -9.780 11.612 10.383 1.00 0.00 C ATOM 1097 O VAL A 69 -10.347 11.535 9.311 1.00 0.00 O ATOM 1098 CB VAL A 69 -9.577 10.229 12.478 1.00 0.00 C ATOM 1099 CG1 VAL A 69 -10.989 9.644 12.523 1.00 0.00 C ATOM 1100 CG2 VAL A 69 -8.610 9.282 13.194 1.00 0.00 C ATOM 0 H VAL A 69 -7.305 10.954 11.966 1.00 0.00 H new ATOM 0 HA VAL A 69 -9.429 9.525 10.426 1.00 0.00 H new ATOM 0 HB VAL A 69 -9.574 11.201 12.971 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -11.303 9.531 13.561 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -11.677 10.313 12.006 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -10.995 8.670 12.034 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -8.918 9.164 14.233 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -8.620 8.310 12.700 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -7.602 9.696 13.160 1.00 0.00 H new ATOM 1110 N LYS A 70 -9.678 12.749 11.011 1.00 0.00 N ATOM 1111 CA LYS A 70 -10.267 13.973 10.406 1.00 0.00 C ATOM 1112 C LYS A 70 -9.673 14.163 9.010 1.00 0.00 C ATOM 1113 O LYS A 70 -10.197 14.891 8.190 1.00 0.00 O ATOM 1114 CB LYS A 70 -9.857 15.119 11.332 1.00 0.00 C ATOM 1115 CG LYS A 70 -8.331 15.172 11.435 1.00 0.00 C ATOM 1116 CD LYS A 70 -7.930 16.134 12.555 1.00 0.00 C ATOM 1117 CE LYS A 70 -6.668 16.898 12.146 1.00 0.00 C ATOM 1118 NZ LYS A 70 -7.142 18.267 11.801 1.00 0.00 N ATOM 0 H LYS A 70 -9.216 12.883 11.910 1.00 0.00 H new ATOM 0 HA LYS A 70 -11.351 13.921 10.304 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -10.239 16.065 10.948 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -10.294 14.976 12.320 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -7.934 14.177 11.636 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -7.903 15.500 10.488 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -8.742 16.833 12.756 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -7.750 15.581 13.477 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -5.942 16.925 12.959 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -6.178 16.424 11.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -6.333 18.852 11.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -7.827 18.211 11.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -7.598 18.696 12.631 1.00 0.00 H new ATOM 1132 N ASN A 71 -8.580 13.500 8.738 1.00 0.00 N ATOM 1133 CA ASN A 71 -7.939 13.622 7.400 1.00 0.00 C ATOM 1134 C ASN A 71 -8.233 12.376 6.560 1.00 0.00 C ATOM 1135 O ASN A 71 -8.301 12.443 5.349 1.00 0.00 O ATOM 1136 CB ASN A 71 -6.442 13.741 7.683 1.00 0.00 C ATOM 1137 CG ASN A 71 -5.873 14.941 6.924 1.00 0.00 C ATOM 1138 OD1 ASN A 71 -5.539 15.947 7.517 1.00 0.00 O ATOM 1139 ND2 ASN A 71 -5.747 14.877 5.627 1.00 0.00 N ATOM 0 H ASN A 71 -8.103 12.877 9.390 1.00 0.00 H new ATOM 0 HA ASN A 71 -8.313 14.479 6.839 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -6.272 13.860 8.753 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -5.930 12.828 7.378 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -5.368 15.672 5.112 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -6.027 14.032 5.128 1.00 0.00 H new ATOM 1146 N ASP A 72 -8.410 11.236 7.188 1.00 0.00 N ATOM 1147 CA ASP A 72 -8.703 9.993 6.412 1.00 0.00 C ATOM 1148 C ASP A 72 -7.471 9.563 5.624 1.00 0.00 C ATOM 1149 O ASP A 72 -7.547 8.769 4.708 1.00 0.00 O ATOM 1150 CB ASP A 72 -9.802 10.391 5.443 1.00 0.00 C ATOM 1151 CG ASP A 72 -10.855 11.230 6.170 1.00 0.00 C ATOM 1152 OD1 ASP A 72 -11.447 10.719 7.106 1.00 0.00 O ATOM 1153 OD2 ASP A 72 -11.051 12.368 5.778 1.00 0.00 O ATOM 0 H ASP A 72 -8.364 11.116 8.200 1.00 0.00 H new ATOM 0 HA ASP A 72 -8.989 9.165 7.061 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -9.380 10.959 4.614 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -10.264 9.500 5.017 1.00 0.00 H new ATOM 1158 N ARG A 73 -6.340 10.090 5.970 1.00 0.00 N ATOM 1159 CA ARG A 73 -5.096 9.726 5.238 1.00 0.00 C ATOM 1160 C ARG A 73 -4.156 8.961 6.163 1.00 0.00 C ATOM 1161 O ARG A 73 -3.875 9.380 7.269 1.00 0.00 O ATOM 1162 CB ARG A 73 -4.473 11.059 4.822 1.00 0.00 C ATOM 1163 CG ARG A 73 -3.028 10.830 4.375 1.00 0.00 C ATOM 1164 CD ARG A 73 -2.504 12.084 3.674 1.00 0.00 C ATOM 1165 NE ARG A 73 -2.736 11.840 2.224 1.00 0.00 N ATOM 1166 CZ ARG A 73 -2.990 12.841 1.425 1.00 0.00 C ATOM 1167 NH1 ARG A 73 -2.805 14.066 1.834 1.00 0.00 N ATOM 1168 NH2 ARG A 73 -3.430 12.616 0.217 1.00 0.00 N ATOM 0 H ARG A 73 -6.217 10.760 6.730 1.00 0.00 H new ATOM 0 HA ARG A 73 -5.292 9.086 4.378 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -5.049 11.505 4.011 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -4.500 11.761 5.655 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -2.403 10.594 5.236 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -2.976 9.975 3.700 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -3.031 12.975 4.014 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -1.446 12.240 3.884 1.00 0.00 H new ATOM 0 HE ARG A 73 -2.697 10.890 1.854 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -2.462 14.242 2.778 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -3.004 14.848 1.209 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -3.575 11.658 -0.103 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -3.629 13.398 -0.407 1.00 0.00 H new ATOM 1182 N TYR A 74 -3.676 7.836 5.723 1.00 0.00 N ATOM 1183 CA TYR A 74 -2.763 7.033 6.578 1.00 0.00 C ATOM 1184 C TYR A 74 -1.362 6.989 5.964 1.00 0.00 C ATOM 1185 O TYR A 74 -1.202 6.837 4.769 1.00 0.00 O ATOM 1186 CB TYR A 74 -3.391 5.641 6.615 1.00 0.00 C ATOM 1187 CG TYR A 74 -4.898 5.767 6.715 1.00 0.00 C ATOM 1188 CD1 TYR A 74 -5.472 6.848 7.402 1.00 0.00 C ATOM 1189 CD2 TYR A 74 -5.722 4.809 6.112 1.00 0.00 C ATOM 1190 CE1 TYR A 74 -6.865 6.968 7.485 1.00 0.00 C ATOM 1191 CE2 TYR A 74 -7.115 4.928 6.198 1.00 0.00 C ATOM 1192 CZ TYR A 74 -7.687 6.008 6.884 1.00 0.00 C ATOM 1193 OH TYR A 74 -9.059 6.125 6.964 1.00 0.00 O ATOM 0 H TYR A 74 -3.876 7.436 4.806 1.00 0.00 H new ATOM 0 HA TYR A 74 -2.648 7.453 7.577 1.00 0.00 H new ATOM 0 HB2 TYR A 74 -3.121 5.085 5.717 1.00 0.00 H new ATOM 0 HB3 TYR A 74 -3.005 5.079 7.466 1.00 0.00 H new ATOM 0 HD1 TYR A 74 -4.838 7.589 7.867 1.00 0.00 H new ATOM 0 HD2 TYR A 74 -5.283 3.978 5.580 1.00 0.00 H new ATOM 0 HE1 TYR A 74 -7.305 7.801 8.013 1.00 0.00 H new ATOM 0 HE2 TYR A 74 -7.749 4.186 5.735 1.00 0.00 H new ATOM 0 HH TYR A 74 -9.479 5.376 6.492 1.00 0.00 H new ATOM 1203 N ILE A 75 -0.349 7.123 6.773 1.00 0.00 N ATOM 1204 CA ILE A 75 1.043 7.093 6.238 1.00 0.00 C ATOM 1205 C ILE A 75 1.900 6.123 7.054 1.00 0.00 C ATOM 1206 O ILE A 75 1.693 5.947 8.236 1.00 0.00 O ATOM 1207 CB ILE A 75 1.558 8.524 6.385 1.00 0.00 C ATOM 1208 CG1 ILE A 75 2.966 8.622 5.793 1.00 0.00 C ATOM 1209 CG2 ILE A 75 1.602 8.903 7.866 1.00 0.00 C ATOM 1210 CD1 ILE A 75 3.334 10.093 5.592 1.00 0.00 C ATOM 0 H ILE A 75 -0.423 7.252 7.782 1.00 0.00 H new ATOM 0 HA ILE A 75 1.081 6.755 5.202 1.00 0.00 H new ATOM 0 HB ILE A 75 0.891 9.205 5.856 1.00 0.00 H new ATOM 0 HG12 ILE A 75 3.685 8.144 6.458 1.00 0.00 H new ATOM 0 HG13 ILE A 75 3.010 8.092 4.842 1.00 0.00 H new ATOM 0 HG21 ILE A 75 1.970 9.924 7.970 1.00 0.00 H new ATOM 0 HG22 ILE A 75 0.600 8.833 8.289 1.00 0.00 H new ATOM 0 HG23 ILE A 75 2.268 8.222 8.396 1.00 0.00 H new ATOM 0 HD11 ILE A 75 4.337 10.163 5.170 1.00 0.00 H new ATOM 0 HD12 ILE A 75 2.621 10.557 4.911 1.00 0.00 H new ATOM 0 HD13 ILE A 75 3.307 10.609 6.552 1.00 0.00 H new ATOM 1222 N VAL A 76 2.863 5.495 6.436 1.00 0.00 N ATOM 1223 CA VAL A 76 3.727 4.546 7.189 1.00 0.00 C ATOM 1224 C VAL A 76 5.152 5.085 7.230 1.00 0.00 C ATOM 1225 O VAL A 76 5.651 5.618 6.258 1.00 0.00 O ATOM 1226 CB VAL A 76 3.663 3.235 6.404 1.00 0.00 C ATOM 1227 CG1 VAL A 76 4.190 2.092 7.275 1.00 0.00 C ATOM 1228 CG2 VAL A 76 2.214 2.947 6.010 1.00 0.00 C ATOM 0 H VAL A 76 3.087 5.598 5.446 1.00 0.00 H new ATOM 0 HA VAL A 76 3.402 4.407 8.220 1.00 0.00 H new ATOM 0 HB VAL A 76 4.275 3.320 5.506 1.00 0.00 H new ATOM 0 HG11 VAL A 76 4.144 1.158 6.716 1.00 0.00 H new ATOM 0 HG12 VAL A 76 5.223 2.296 7.557 1.00 0.00 H new ATOM 0 HG13 VAL A 76 3.578 2.007 8.173 1.00 0.00 H new ATOM 0 HG21 VAL A 76 2.168 2.013 5.450 1.00 0.00 H new ATOM 0 HG22 VAL A 76 1.603 2.862 6.908 1.00 0.00 H new ATOM 0 HG23 VAL A 76 1.837 3.760 5.390 1.00 0.00 H new ATOM 1238 N ASN A 77 5.813 4.967 8.344 1.00 0.00 N ATOM 1239 CA ASN A 77 7.202 5.496 8.424 1.00 0.00 C ATOM 1240 C ASN A 77 8.136 4.674 7.535 1.00 0.00 C ATOM 1241 O ASN A 77 8.034 3.468 7.453 1.00 0.00 O ATOM 1242 CB ASN A 77 7.598 5.365 9.895 1.00 0.00 C ATOM 1243 CG ASN A 77 6.883 6.441 10.714 1.00 0.00 C ATOM 1244 OD1 ASN A 77 7.277 7.590 10.705 1.00 0.00 O ATOM 1245 ND2 ASN A 77 5.841 6.115 11.429 1.00 0.00 N ATOM 0 H ASN A 77 5.458 4.532 9.195 1.00 0.00 H new ATOM 0 HA ASN A 77 7.269 6.528 8.079 1.00 0.00 H new ATOM 0 HB2 ASN A 77 7.334 4.375 10.267 1.00 0.00 H new ATOM 0 HB3 ASN A 77 8.678 5.469 10.003 1.00 0.00 H new ATOM 0 HD21 ASN A 77 5.358 6.825 11.980 1.00 0.00 H new ATOM 0 HD22 ASN A 77 5.510 5.150 11.437 1.00 0.00 H new ATOM 1252 N GLY A 78 9.042 5.324 6.860 1.00 0.00 N ATOM 1253 CA GLY A 78 9.980 4.586 5.973 1.00 0.00 C ATOM 1254 C GLY A 78 9.578 4.813 4.519 1.00 0.00 C ATOM 1255 O GLY A 78 8.412 4.930 4.199 1.00 0.00 O ATOM 0 H GLY A 78 9.173 6.335 6.885 1.00 0.00 H new ATOM 0 HA2 GLY A 78 11.001 4.929 6.138 1.00 0.00 H new ATOM 0 HA3 GLY A 78 9.959 3.522 6.207 1.00 0.00 H new ATOM 1259 N SER A 79 10.530 4.881 3.633 1.00 0.00 N ATOM 1260 CA SER A 79 10.188 5.104 2.203 1.00 0.00 C ATOM 1261 C SER A 79 9.752 3.794 1.556 1.00 0.00 C ATOM 1262 O SER A 79 10.380 2.766 1.720 1.00 0.00 O ATOM 1263 CB SER A 79 11.465 5.627 1.560 1.00 0.00 C ATOM 1264 OG SER A 79 11.972 4.655 0.655 1.00 0.00 O ATOM 0 H SER A 79 11.526 4.792 3.836 1.00 0.00 H new ATOM 0 HA SER A 79 9.363 5.806 2.082 1.00 0.00 H new ATOM 0 HB2 SER A 79 11.264 6.560 1.033 1.00 0.00 H new ATOM 0 HB3 SER A 79 12.207 5.847 2.327 1.00 0.00 H new ATOM 0 HG SER A 79 12.793 4.992 0.240 1.00 0.00 H new ATOM 1270 N HIS A 80 8.677 3.824 0.827 1.00 0.00 N ATOM 1271 CA HIS A 80 8.189 2.578 0.169 1.00 0.00 C ATOM 1272 C HIS A 80 7.627 2.882 -1.221 1.00 0.00 C ATOM 1273 O HIS A 80 6.678 3.624 -1.370 1.00 0.00 O ATOM 1274 CB HIS A 80 7.085 2.052 1.088 1.00 0.00 C ATOM 1275 CG HIS A 80 7.672 1.702 2.427 1.00 0.00 C ATOM 1276 ND1 HIS A 80 7.640 2.346 3.639 1.00 0.00 N flip ATOM 1277 CD2 HIS A 80 8.407 0.546 2.633 1.00 0.00 C flip ATOM 1278 CE1 HIS A 80 8.343 1.605 4.583 1.00 0.00 C flip ATOM 1279 NE2 HIS A 80 8.783 0.529 3.924 1.00 0.00 N flip ATOM 0 H HIS A 80 8.112 4.656 0.656 1.00 0.00 H new ATOM 0 HA HIS A 80 8.990 1.852 0.029 1.00 0.00 H new ATOM 0 HB2 HIS A 80 6.306 2.805 1.206 1.00 0.00 H new ATOM 0 HB3 HIS A 80 6.615 1.174 0.644 1.00 0.00 H new ATOM 0 HD1 HIS A 80 7.171 3.234 3.820 1.00 0.00 H new ATOM 0 HD2 HIS A 80 8.636 -0.205 1.892 1.00 0.00 H new ATOM 0 HE1 HIS A 80 8.499 1.847 5.624 1.00 0.00 H new ATOM 1287 N GLU A 81 8.196 2.297 -2.239 1.00 0.00 N ATOM 1288 CA GLU A 81 7.684 2.535 -3.617 1.00 0.00 C ATOM 1289 C GLU A 81 6.491 1.612 -3.881 1.00 0.00 C ATOM 1290 O GLU A 81 6.324 0.603 -3.224 1.00 0.00 O ATOM 1291 CB GLU A 81 8.858 2.195 -4.540 1.00 0.00 C ATOM 1292 CG GLU A 81 8.335 1.693 -5.887 1.00 0.00 C ATOM 1293 CD GLU A 81 9.364 1.993 -6.979 1.00 0.00 C ATOM 1294 OE1 GLU A 81 10.484 1.525 -6.855 1.00 0.00 O ATOM 1295 OE2 GLU A 81 9.015 2.687 -7.920 1.00 0.00 O ATOM 0 H GLU A 81 8.994 1.664 -2.176 1.00 0.00 H new ATOM 0 HA GLU A 81 7.340 3.557 -3.773 1.00 0.00 H new ATOM 0 HB2 GLU A 81 9.482 3.076 -4.688 1.00 0.00 H new ATOM 0 HB3 GLU A 81 9.486 1.434 -4.078 1.00 0.00 H new ATOM 0 HG2 GLU A 81 8.143 0.621 -5.838 1.00 0.00 H new ATOM 0 HG3 GLU A 81 7.387 2.176 -6.124 1.00 0.00 H new ATOM 1302 N ALA A 82 5.657 1.943 -4.827 1.00 0.00 N ATOM 1303 CA ALA A 82 4.483 1.069 -5.107 1.00 0.00 C ATOM 1304 C ALA A 82 4.952 -0.375 -5.291 1.00 0.00 C ATOM 1305 O ALA A 82 4.366 -1.301 -4.765 1.00 0.00 O ATOM 1306 CB ALA A 82 3.880 1.614 -6.401 1.00 0.00 C ATOM 0 H ALA A 82 5.736 2.773 -5.414 1.00 0.00 H new ATOM 0 HA ALA A 82 3.755 1.070 -4.296 1.00 0.00 H new ATOM 0 HB1 ALA A 82 3.007 1.021 -6.674 1.00 0.00 H new ATOM 0 HB2 ALA A 82 3.581 2.652 -6.254 1.00 0.00 H new ATOM 0 HB3 ALA A 82 4.620 1.559 -7.199 1.00 0.00 H new ATOM 1312 N ASN A 83 6.018 -0.576 -6.017 1.00 0.00 N ATOM 1313 CA ASN A 83 6.535 -1.960 -6.209 1.00 0.00 C ATOM 1314 C ASN A 83 7.000 -2.515 -4.861 1.00 0.00 C ATOM 1315 O ASN A 83 6.894 -3.693 -4.586 1.00 0.00 O ATOM 1316 CB ASN A 83 7.714 -1.817 -7.172 1.00 0.00 C ATOM 1317 CG ASN A 83 7.749 -3.018 -8.119 1.00 0.00 C ATOM 1318 OD1 ASN A 83 6.996 -3.078 -9.071 1.00 0.00 O ATOM 1319 ND2 ASN A 83 8.597 -3.984 -7.897 1.00 0.00 N ATOM 0 H ASN A 83 6.552 0.157 -6.484 1.00 0.00 H new ATOM 0 HA ASN A 83 5.782 -2.643 -6.602 1.00 0.00 H new ATOM 0 HB2 ASN A 83 7.621 -0.893 -7.743 1.00 0.00 H new ATOM 0 HB3 ASN A 83 8.648 -1.754 -6.613 1.00 0.00 H new ATOM 0 HD21 ASN A 83 8.628 -4.789 -8.522 1.00 0.00 H new ATOM 0 HD22 ASN A 83 9.229 -3.934 -7.098 1.00 0.00 H new ATOM 1326 N LYS A 84 7.509 -1.659 -4.018 1.00 0.00 N ATOM 1327 CA LYS A 84 7.981 -2.106 -2.676 1.00 0.00 C ATOM 1328 C LYS A 84 6.826 -2.740 -1.898 1.00 0.00 C ATOM 1329 O LYS A 84 7.007 -3.693 -1.164 1.00 0.00 O ATOM 1330 CB LYS A 84 8.462 -0.832 -1.980 1.00 0.00 C ATOM 1331 CG LYS A 84 9.885 -1.039 -1.461 1.00 0.00 C ATOM 1332 CD LYS A 84 9.883 -2.121 -0.378 1.00 0.00 C ATOM 1333 CE LYS A 84 10.801 -3.269 -0.801 1.00 0.00 C ATOM 1334 NZ LYS A 84 10.761 -4.231 0.334 1.00 0.00 N ATOM 0 H LYS A 84 7.619 -0.662 -4.202 1.00 0.00 H new ATOM 0 HA LYS A 84 8.770 -2.855 -2.742 1.00 0.00 H new ATOM 0 HB2 LYS A 84 8.436 0.007 -2.676 1.00 0.00 H new ATOM 0 HB3 LYS A 84 7.795 -0.582 -1.154 1.00 0.00 H new ATOM 0 HG2 LYS A 84 10.543 -1.331 -2.280 1.00 0.00 H new ATOM 0 HG3 LYS A 84 10.275 -0.105 -1.056 1.00 0.00 H new ATOM 0 HD2 LYS A 84 10.220 -1.702 0.570 1.00 0.00 H new ATOM 0 HD3 LYS A 84 8.870 -2.491 -0.220 1.00 0.00 H new ATOM 0 HE2 LYS A 84 10.454 -3.733 -1.724 1.00 0.00 H new ATOM 0 HE3 LYS A 84 11.816 -2.916 -0.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 11.299 -5.085 0.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 11.182 -3.791 1.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 9.774 -4.490 0.535 1.00 0.00 H new ATOM 1348 N LEU A 85 5.639 -2.219 -2.052 1.00 0.00 N ATOM 1349 CA LEU A 85 4.476 -2.792 -1.319 1.00 0.00 C ATOM 1350 C LEU A 85 4.308 -4.264 -1.695 1.00 0.00 C ATOM 1351 O LEU A 85 3.898 -5.081 -0.896 1.00 0.00 O ATOM 1352 CB LEU A 85 3.270 -1.973 -1.782 1.00 0.00 C ATOM 1353 CG LEU A 85 3.524 -0.490 -1.503 1.00 0.00 C ATOM 1354 CD1 LEU A 85 2.219 0.290 -1.663 1.00 0.00 C ATOM 1355 CD2 LEU A 85 4.046 -0.322 -0.074 1.00 0.00 C ATOM 0 H LEU A 85 5.425 -1.423 -2.653 1.00 0.00 H new ATOM 0 HA LEU A 85 4.598 -2.747 -0.237 1.00 0.00 H new ATOM 0 HB2 LEU A 85 3.098 -2.130 -2.847 1.00 0.00 H new ATOM 0 HB3 LEU A 85 2.371 -2.303 -1.262 1.00 0.00 H new ATOM 0 HG LEU A 85 4.263 -0.110 -2.208 1.00 0.00 H new ATOM 0 HD11 LEU A 85 2.400 1.346 -1.464 1.00 0.00 H new ATOM 0 HD12 LEU A 85 1.846 0.171 -2.680 1.00 0.00 H new ATOM 0 HD13 LEU A 85 1.479 -0.090 -0.959 1.00 0.00 H new ATOM 0 HD21 LEU A 85 4.227 0.734 0.125 1.00 0.00 H new ATOM 0 HD22 LEU A 85 3.307 -0.703 0.631 1.00 0.00 H new ATOM 0 HD23 LEU A 85 4.977 -0.878 0.041 1.00 0.00 H new ATOM 1367 N GLN A 86 4.639 -4.610 -2.904 1.00 0.00 N ATOM 1368 CA GLN A 86 4.526 -6.030 -3.335 1.00 0.00 C ATOM 1369 C GLN A 86 5.571 -6.879 -2.602 1.00 0.00 C ATOM 1370 O GLN A 86 5.345 -8.030 -2.287 1.00 0.00 O ATOM 1371 CB GLN A 86 4.802 -6.014 -4.839 1.00 0.00 C ATOM 1372 CG GLN A 86 3.547 -5.557 -5.585 1.00 0.00 C ATOM 1373 CD GLN A 86 2.373 -6.466 -5.214 1.00 0.00 C ATOM 1374 OE1 GLN A 86 2.320 -7.608 -5.624 1.00 0.00 O ATOM 1375 NE2 GLN A 86 1.421 -6.003 -4.449 1.00 0.00 N ATOM 0 H GLN A 86 4.985 -3.968 -3.617 1.00 0.00 H new ATOM 0 HA GLN A 86 3.549 -6.458 -3.110 1.00 0.00 H new ATOM 0 HB2 GLN A 86 5.633 -5.344 -5.060 1.00 0.00 H new ATOM 0 HB3 GLN A 86 5.096 -7.008 -5.176 1.00 0.00 H new ATOM 0 HG2 GLN A 86 3.315 -4.523 -5.329 1.00 0.00 H new ATOM 0 HG3 GLN A 86 3.719 -5.588 -6.661 1.00 0.00 H new ATOM 0 HE21 GLN A 86 1.465 -5.044 -4.104 1.00 0.00 H new ATOM 0 HE22 GLN A 86 0.634 -6.600 -4.196 1.00 0.00 H new ATOM 1384 N ASP A 87 6.725 -6.318 -2.353 1.00 0.00 N ATOM 1385 CA ASP A 87 7.808 -7.087 -1.667 1.00 0.00 C ATOM 1386 C ASP A 87 7.356 -7.593 -0.290 1.00 0.00 C ATOM 1387 O ASP A 87 7.561 -8.743 0.044 1.00 0.00 O ATOM 1388 CB ASP A 87 8.956 -6.089 -1.514 1.00 0.00 C ATOM 1389 CG ASP A 87 10.222 -6.830 -1.079 1.00 0.00 C ATOM 1390 OD1 ASP A 87 10.359 -7.081 0.108 1.00 0.00 O ATOM 1391 OD2 ASP A 87 11.031 -7.135 -1.938 1.00 0.00 O ATOM 0 H ASP A 87 6.966 -5.357 -2.596 1.00 0.00 H new ATOM 0 HA ASP A 87 8.091 -7.972 -2.236 1.00 0.00 H new ATOM 0 HB2 ASP A 87 9.131 -5.572 -2.458 1.00 0.00 H new ATOM 0 HB3 ASP A 87 8.695 -5.329 -0.777 1.00 0.00 H new