USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=13 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 34 THR OG1 : rot 71:sc= -5.09! USER MOD Set 1.2: A 80 HIS : no HE2:sc= -20.7! C(o=-26!,f=-22!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=-0.032) USER MOD Single : A 39 MET CE :methyl -112:sc= -3.35! (180deg=-4.47!) USER MOD Single : A 44 LYS NZ :NH3+ -132:sc= 0 (180deg=-0.00581) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 63:sc= 0.508 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 64:sc= 0.351 USER MOD Single : A 64 GLN : amide:sc= -0.303 K(o=-0.3,f=-2.7!) USER MOD Single : A 65 THR OG1 : rot 128:sc= 0.831 USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 ASN : amide:sc= -0.263 X(o=-0.26,f=0) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 ASN : amide:sc= -0.0506 X(o=-0.051,f=0) USER MOD Single : A 79 SER OG : rot -17:sc= 0.36! USER MOD Single : A 83 ASN : amide:sc= -0.0571 X(o=-0.057,f=-0.46) USER MOD Single : A 84 LYS NZ :NH3+ 146:sc= 0 (180deg=-0.0401) USER MOD Single : A 86 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 353 N LEU A 21 -1.130 -0.214 -7.108 1.00 0.00 N ATOM 354 CA LEU A 21 -0.990 0.482 -5.796 1.00 0.00 C ATOM 355 C LEU A 21 -0.191 1.777 -5.964 1.00 0.00 C ATOM 356 O LEU A 21 0.809 1.816 -6.653 1.00 0.00 O ATOM 357 CB LEU A 21 -0.233 -0.503 -4.905 1.00 0.00 C ATOM 358 CG LEU A 21 -0.905 -0.575 -3.533 1.00 0.00 C ATOM 359 CD1 LEU A 21 -2.339 -1.083 -3.694 1.00 0.00 C ATOM 360 CD2 LEU A 21 -0.123 -1.535 -2.634 1.00 0.00 C ATOM 0 HA LEU A 21 -1.955 0.759 -5.371 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.220 -1.490 -5.367 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.805 -0.188 -4.797 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.919 0.417 -3.082 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.819 -1.135 -2.717 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.897 -0.401 -4.336 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.325 -2.076 -4.144 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.600 -1.588 -1.656 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.110 -2.527 -3.085 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.900 -1.175 -2.520 1.00 0.00 H new ATOM 372 N ILE A 22 -0.625 2.837 -5.339 1.00 0.00 N ATOM 373 CA ILE A 22 0.111 4.128 -5.460 1.00 0.00 C ATOM 374 C ILE A 22 0.600 4.587 -4.084 1.00 0.00 C ATOM 375 O ILE A 22 -0.141 4.590 -3.122 1.00 0.00 O ATOM 376 CB ILE A 22 -0.911 5.115 -6.024 1.00 0.00 C ATOM 377 CG1 ILE A 22 -0.190 6.379 -6.501 1.00 0.00 C ATOM 378 CG2 ILE A 22 -1.920 5.484 -4.935 1.00 0.00 C ATOM 379 CD1 ILE A 22 -0.025 6.329 -8.021 1.00 0.00 C ATOM 0 H ILE A 22 -1.457 2.865 -4.750 1.00 0.00 H new ATOM 0 HA ILE A 22 0.991 4.045 -6.098 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.434 4.656 -6.863 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.758 7.264 -6.215 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.785 6.457 -6.021 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.649 6.188 -5.337 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.434 4.585 -4.595 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -1.398 5.943 -4.095 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.488 7.229 -8.361 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.561 5.452 -8.295 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.006 6.271 -8.492 1.00 0.00 H new ATOM 391 N ALA A 23 1.843 4.974 -3.983 1.00 0.00 N ATOM 392 CA ALA A 23 2.375 5.430 -2.667 1.00 0.00 C ATOM 393 C ALA A 23 2.975 6.833 -2.793 1.00 0.00 C ATOM 394 O ALA A 23 3.621 7.158 -3.769 1.00 0.00 O ATOM 395 CB ALA A 23 3.460 4.414 -2.305 1.00 0.00 C ATOM 0 H ALA A 23 2.512 4.994 -4.753 1.00 0.00 H new ATOM 0 HA ALA A 23 1.597 5.486 -1.906 1.00 0.00 H new ATOM 0 HB1 ALA A 23 3.902 4.681 -1.345 1.00 0.00 H new ATOM 0 HB2 ALA A 23 3.019 3.419 -2.238 1.00 0.00 H new ATOM 0 HB3 ALA A 23 4.233 4.417 -3.074 1.00 0.00 H new ATOM 401 N LYS A 24 2.767 7.666 -1.810 1.00 0.00 N ATOM 402 CA LYS A 24 3.325 9.048 -1.870 1.00 0.00 C ATOM 403 C LYS A 24 4.242 9.298 -0.669 1.00 0.00 C ATOM 404 O LYS A 24 3.938 8.919 0.444 1.00 0.00 O ATOM 405 CB LYS A 24 2.107 9.969 -1.817 1.00 0.00 C ATOM 406 CG LYS A 24 2.098 10.876 -3.049 1.00 0.00 C ATOM 407 CD LYS A 24 3.271 11.855 -2.972 1.00 0.00 C ATOM 408 CE LYS A 24 3.095 12.948 -4.029 1.00 0.00 C ATOM 409 NZ LYS A 24 4.465 13.197 -4.557 1.00 0.00 N ATOM 0 H LYS A 24 2.235 7.450 -0.967 1.00 0.00 H new ATOM 0 HA LYS A 24 3.922 9.215 -2.766 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.192 9.378 -1.781 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.133 10.572 -0.909 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.171 10.276 -3.956 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.157 11.423 -3.104 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.322 12.300 -1.978 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.211 11.327 -3.133 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.419 12.626 -4.821 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.669 13.852 -3.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.426 13.936 -5.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 5.084 13.509 -3.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.842 12.320 -4.970 1.00 0.00 H new ATOM 423 N VAL A 25 5.362 9.931 -0.885 1.00 0.00 N ATOM 424 CA VAL A 25 6.292 10.201 0.249 1.00 0.00 C ATOM 425 C VAL A 25 6.020 11.585 0.843 1.00 0.00 C ATOM 426 O VAL A 25 5.910 12.566 0.135 1.00 0.00 O ATOM 427 CB VAL A 25 7.693 10.145 -0.358 1.00 0.00 C ATOM 428 CG1 VAL A 25 8.017 8.704 -0.750 1.00 0.00 C ATOM 429 CG2 VAL A 25 7.747 11.039 -1.597 1.00 0.00 C ATOM 0 H VAL A 25 5.673 10.272 -1.794 1.00 0.00 H new ATOM 0 HA VAL A 25 6.171 9.480 1.057 1.00 0.00 H new ATOM 0 HB VAL A 25 8.423 10.495 0.372 1.00 0.00 H new ATOM 0 HG11 VAL A 25 9.016 8.661 -1.184 1.00 0.00 H new ATOM 0 HG12 VAL A 25 7.977 8.069 0.135 1.00 0.00 H new ATOM 0 HG13 VAL A 25 7.289 8.353 -1.481 1.00 0.00 H new ATOM 0 HG21 VAL A 25 8.746 11.000 -2.031 1.00 0.00 H new ATOM 0 HG22 VAL A 25 7.019 10.690 -2.330 1.00 0.00 H new ATOM 0 HG23 VAL A 25 7.514 12.066 -1.315 1.00 0.00 H new ATOM 439 N GLU A 26 5.912 11.667 2.138 1.00 0.00 N ATOM 440 CA GLU A 26 5.649 12.984 2.786 1.00 0.00 C ATOM 441 C GLU A 26 6.450 13.104 4.086 1.00 0.00 C ATOM 442 O GLU A 26 6.572 12.160 4.840 1.00 0.00 O ATOM 443 CB GLU A 26 4.149 12.990 3.077 1.00 0.00 C ATOM 444 CG GLU A 26 3.668 14.432 3.250 1.00 0.00 C ATOM 445 CD GLU A 26 2.249 14.569 2.696 1.00 0.00 C ATOM 446 OE1 GLU A 26 2.095 14.488 1.488 1.00 0.00 O ATOM 447 OE2 GLU A 26 1.339 14.753 3.489 1.00 0.00 O ATOM 0 H GLU A 26 5.994 10.878 2.779 1.00 0.00 H new ATOM 0 HA GLU A 26 5.944 13.821 2.154 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.608 12.510 2.261 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.941 12.415 3.979 1.00 0.00 H new ATOM 0 HG2 GLU A 26 3.686 14.708 4.304 1.00 0.00 H new ATOM 0 HG3 GLU A 26 4.340 15.115 2.730 1.00 0.00 H new ATOM 511 N ILE A 32 10.882 11.207 3.520 1.00 0.00 N ATOM 512 CA ILE A 32 11.246 9.768 3.377 1.00 0.00 C ATOM 513 C ILE A 32 10.189 8.889 4.056 1.00 0.00 C ATOM 514 O ILE A 32 10.429 7.743 4.384 1.00 0.00 O ATOM 515 CB ILE A 32 12.614 9.643 4.061 1.00 0.00 C ATOM 516 CG1 ILE A 32 13.709 9.749 3.001 1.00 0.00 C ATOM 517 CG2 ILE A 32 12.734 8.291 4.769 1.00 0.00 C ATOM 518 CD1 ILE A 32 13.468 8.688 1.928 1.00 0.00 C ATOM 0 HA ILE A 32 11.290 9.441 2.338 1.00 0.00 H new ATOM 0 HB ILE A 32 12.719 10.440 4.798 1.00 0.00 H new ATOM 0 HG12 ILE A 32 13.706 10.743 2.555 1.00 0.00 H new ATOM 0 HG13 ILE A 32 14.689 9.608 3.457 1.00 0.00 H new ATOM 0 HG21 ILE A 32 13.710 8.217 5.249 1.00 0.00 H new ATOM 0 HG22 ILE A 32 11.951 8.204 5.522 1.00 0.00 H new ATOM 0 HG23 ILE A 32 12.627 7.488 4.040 1.00 0.00 H new ATOM 0 HD11 ILE A 32 14.245 8.757 1.167 1.00 0.00 H new ATOM 0 HD12 ILE A 32 13.492 7.698 2.383 1.00 0.00 H new ATOM 0 HD13 ILE A 32 12.494 8.851 1.467 1.00 0.00 H new ATOM 530 N LYS A 33 9.013 9.413 4.257 1.00 0.00 N ATOM 531 CA LYS A 33 7.941 8.605 4.904 1.00 0.00 C ATOM 532 C LYS A 33 7.020 8.012 3.834 1.00 0.00 C ATOM 533 O LYS A 33 6.890 8.550 2.753 1.00 0.00 O ATOM 534 CB LYS A 33 7.179 9.592 5.788 1.00 0.00 C ATOM 535 CG LYS A 33 6.924 8.962 7.158 1.00 0.00 C ATOM 536 CD LYS A 33 7.821 9.630 8.202 1.00 0.00 C ATOM 537 CE LYS A 33 7.247 11.001 8.569 1.00 0.00 C ATOM 538 NZ LYS A 33 8.369 11.957 8.353 1.00 0.00 N ATOM 0 H LYS A 33 8.747 10.364 4.002 1.00 0.00 H new ATOM 0 HA LYS A 33 8.338 7.770 5.482 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.752 10.512 5.901 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.233 9.861 5.318 1.00 0.00 H new ATOM 0 HG2 LYS A 33 5.876 9.079 7.435 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.126 7.891 7.121 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.890 9.003 9.091 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.832 9.741 7.810 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.390 11.250 7.944 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.904 11.022 9.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.053 12.921 8.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.168 11.698 8.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.670 11.920 7.358 1.00 0.00 H new ATOM 552 N THR A 34 6.389 6.903 4.116 1.00 0.00 N ATOM 553 CA THR A 34 5.493 6.288 3.091 1.00 0.00 C ATOM 554 C THR A 34 4.035 6.682 3.336 1.00 0.00 C ATOM 555 O THR A 34 3.497 6.478 4.403 1.00 0.00 O ATOM 556 CB THR A 34 5.677 4.780 3.262 1.00 0.00 C ATOM 557 OG1 THR A 34 6.880 4.378 2.623 1.00 0.00 O ATOM 558 CG2 THR A 34 4.493 4.042 2.632 1.00 0.00 C ATOM 0 H THR A 34 6.453 6.400 5.001 1.00 0.00 H new ATOM 0 HA THR A 34 5.738 6.622 2.083 1.00 0.00 H new ATOM 0 HB THR A 34 5.728 4.539 4.324 1.00 0.00 H new ATOM 0 HG1 THR A 34 7.648 4.712 3.131 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.627 2.967 2.755 1.00 0.00 H new ATOM 0 HG22 THR A 34 3.569 4.351 3.121 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.439 4.281 1.570 1.00 0.00 H new ATOM 566 N VAL A 35 3.388 7.241 2.350 1.00 0.00 N ATOM 567 CA VAL A 35 1.962 7.638 2.524 1.00 0.00 C ATOM 568 C VAL A 35 1.080 6.861 1.541 1.00 0.00 C ATOM 569 O VAL A 35 1.217 6.983 0.341 1.00 0.00 O ATOM 570 CB VAL A 35 1.923 9.133 2.211 1.00 0.00 C ATOM 571 CG1 VAL A 35 0.597 9.721 2.694 1.00 0.00 C ATOM 572 CG2 VAL A 35 3.080 9.835 2.927 1.00 0.00 C ATOM 0 H VAL A 35 3.785 7.440 1.432 1.00 0.00 H new ATOM 0 HA VAL A 35 1.592 7.425 3.527 1.00 0.00 H new ATOM 0 HB VAL A 35 2.017 9.280 1.135 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.569 10.788 2.471 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.229 9.222 2.186 1.00 0.00 H new ATOM 0 HG13 VAL A 35 0.504 9.573 3.770 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.052 10.902 2.704 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.986 9.687 4.003 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.027 9.417 2.585 1.00 0.00 H new ATOM 582 N ILE A 36 0.176 6.063 2.041 1.00 0.00 N ATOM 583 CA ILE A 36 -0.711 5.284 1.130 1.00 0.00 C ATOM 584 C ILE A 36 -2.037 6.020 0.923 1.00 0.00 C ATOM 585 O ILE A 36 -2.785 6.245 1.855 1.00 0.00 O ATOM 586 CB ILE A 36 -0.938 3.950 1.843 1.00 0.00 C ATOM 587 CG1 ILE A 36 0.390 3.196 1.945 1.00 0.00 C ATOM 588 CG2 ILE A 36 -1.938 3.110 1.045 1.00 0.00 C ATOM 589 CD1 ILE A 36 0.641 2.794 3.400 1.00 0.00 C ATOM 0 H ILE A 36 0.013 5.917 3.037 1.00 0.00 H new ATOM 0 HA ILE A 36 -0.271 5.147 0.142 1.00 0.00 H new ATOM 0 HB ILE A 36 -1.332 4.134 2.843 1.00 0.00 H new ATOM 0 HG12 ILE A 36 0.366 2.310 1.311 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.205 3.824 1.585 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -2.101 2.159 1.552 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -2.884 3.646 0.968 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -1.543 2.926 0.046 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.587 2.257 3.471 1.00 0.00 H new ATOM 0 HD12 ILE A 36 0.683 3.688 4.022 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.168 2.150 3.744 1.00 0.00 H new ATOM 601 N VAL A 37 -2.335 6.397 -0.290 1.00 0.00 N ATOM 602 CA VAL A 37 -3.613 7.119 -0.554 1.00 0.00 C ATOM 603 C VAL A 37 -4.659 6.156 -1.125 1.00 0.00 C ATOM 604 O VAL A 37 -5.840 6.439 -1.129 1.00 0.00 O ATOM 605 CB VAL A 37 -3.258 8.195 -1.580 1.00 0.00 C ATOM 606 CG1 VAL A 37 -4.408 9.197 -1.688 1.00 0.00 C ATOM 607 CG2 VAL A 37 -1.988 8.923 -1.134 1.00 0.00 C ATOM 0 H VAL A 37 -1.750 6.237 -1.110 1.00 0.00 H new ATOM 0 HA VAL A 37 -4.039 7.547 0.354 1.00 0.00 H new ATOM 0 HB VAL A 37 -3.090 7.730 -2.551 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -4.155 9.964 -2.420 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -5.313 8.679 -2.004 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -4.577 9.663 -0.717 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -1.733 9.691 -1.865 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -2.157 9.388 -0.163 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -1.168 8.209 -1.057 1.00 0.00 H new ATOM 617 N ASN A 38 -4.233 5.020 -1.605 1.00 0.00 N ATOM 618 CA ASN A 38 -5.204 4.042 -2.174 1.00 0.00 C ATOM 619 C ASN A 38 -5.527 2.959 -1.142 1.00 0.00 C ATOM 620 O ASN A 38 -6.083 1.926 -1.462 1.00 0.00 O ATOM 621 CB ASN A 38 -4.492 3.435 -3.383 1.00 0.00 C ATOM 622 CG ASN A 38 -5.291 3.739 -4.652 1.00 0.00 C ATOM 623 OD1 ASN A 38 -5.579 4.883 -4.942 1.00 0.00 O ATOM 624 ND2 ASN A 38 -5.666 2.757 -5.424 1.00 0.00 N ATOM 0 H ASN A 38 -3.256 4.727 -1.628 1.00 0.00 H new ATOM 0 HA ASN A 38 -6.149 4.510 -2.450 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -3.485 3.843 -3.468 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -4.389 2.357 -3.255 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -6.201 2.950 -6.271 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -5.424 1.796 -5.181 1.00 0.00 H new ATOM 631 N MET A 39 -5.183 3.185 0.096 1.00 0.00 N ATOM 632 CA MET A 39 -5.471 2.169 1.149 1.00 0.00 C ATOM 633 C MET A 39 -6.982 1.984 1.308 1.00 0.00 C ATOM 634 O MET A 39 -7.471 0.880 1.444 1.00 0.00 O ATOM 635 CB MET A 39 -4.865 2.744 2.430 1.00 0.00 C ATOM 636 CG MET A 39 -4.549 1.605 3.402 1.00 0.00 C ATOM 637 SD MET A 39 -2.862 1.798 4.028 1.00 0.00 S ATOM 638 CE MET A 39 -2.122 0.422 3.114 1.00 0.00 C ATOM 0 H MET A 39 -4.715 4.029 0.425 1.00 0.00 H new ATOM 0 HA MET A 39 -5.056 1.192 0.903 1.00 0.00 H new ATOM 0 HB2 MET A 39 -3.957 3.300 2.197 1.00 0.00 H new ATOM 0 HB3 MET A 39 -5.560 3.447 2.890 1.00 0.00 H new ATOM 0 HG2 MET A 39 -5.258 1.611 4.229 1.00 0.00 H new ATOM 0 HG3 MET A 39 -4.654 0.644 2.899 1.00 0.00 H new ATOM 0 HE1 MET A 39 -1.832 -0.364 3.811 1.00 0.00 H new ATOM 0 HE2 MET A 39 -2.847 0.027 2.402 1.00 0.00 H new ATOM 0 HE3 MET A 39 -1.241 0.774 2.577 1.00 0.00 H new ATOM 648 N VAL A 40 -7.725 3.057 1.291 1.00 0.00 N ATOM 649 CA VAL A 40 -9.205 2.942 1.442 1.00 0.00 C ATOM 650 C VAL A 40 -9.792 2.115 0.296 1.00 0.00 C ATOM 651 O VAL A 40 -10.582 1.216 0.509 1.00 0.00 O ATOM 652 CB VAL A 40 -9.720 4.380 1.384 1.00 0.00 C ATOM 653 CG1 VAL A 40 -11.242 4.386 1.540 1.00 0.00 C ATOM 654 CG2 VAL A 40 -9.089 5.191 2.519 1.00 0.00 C ATOM 0 H VAL A 40 -7.372 4.008 1.179 1.00 0.00 H new ATOM 0 HA VAL A 40 -9.488 2.444 2.369 1.00 0.00 H new ATOM 0 HB VAL A 40 -9.453 4.823 0.425 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -11.608 5.412 1.499 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -11.693 3.807 0.734 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -11.511 3.943 2.499 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -9.455 6.217 2.480 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -9.358 4.746 3.477 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -8.005 5.188 2.409 1.00 0.00 H new ATOM 664 N ASP A 41 -9.412 2.407 -0.918 1.00 0.00 N ATOM 665 CA ASP A 41 -9.951 1.633 -2.073 1.00 0.00 C ATOM 666 C ASP A 41 -9.525 0.166 -1.965 1.00 0.00 C ATOM 667 O ASP A 41 -10.333 -0.735 -2.066 1.00 0.00 O ATOM 668 CB ASP A 41 -9.330 2.283 -3.310 1.00 0.00 C ATOM 669 CG ASP A 41 -9.601 1.409 -4.536 1.00 0.00 C ATOM 670 OD1 ASP A 41 -10.714 0.924 -4.660 1.00 0.00 O ATOM 671 OD2 ASP A 41 -8.691 1.239 -5.332 1.00 0.00 O ATOM 0 H ASP A 41 -8.753 3.147 -1.160 1.00 0.00 H new ATOM 0 HA ASP A 41 -11.040 1.647 -2.111 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -9.749 3.278 -3.460 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -8.256 2.407 -3.169 1.00 0.00 H new ATOM 676 N VAL A 42 -8.260 -0.077 -1.757 1.00 0.00 N ATOM 677 CA VAL A 42 -7.779 -1.484 -1.639 1.00 0.00 C ATOM 678 C VAL A 42 -8.336 -2.124 -0.365 1.00 0.00 C ATOM 679 O VAL A 42 -8.732 -3.272 -0.357 1.00 0.00 O ATOM 680 CB VAL A 42 -6.256 -1.376 -1.564 1.00 0.00 C ATOM 681 CG1 VAL A 42 -5.664 -2.739 -1.202 1.00 0.00 C ATOM 682 CG2 VAL A 42 -5.709 -0.927 -2.920 1.00 0.00 C ATOM 0 H VAL A 42 -7.538 0.638 -1.664 1.00 0.00 H new ATOM 0 HA VAL A 42 -8.102 -2.105 -2.475 1.00 0.00 H new ATOM 0 HB VAL A 42 -5.982 -0.647 -0.802 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -4.578 -2.661 -1.149 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -6.053 -3.059 -0.235 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -5.939 -3.469 -1.964 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.623 -0.850 -2.867 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -5.984 -1.656 -3.683 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -6.130 0.045 -3.178 1.00 0.00 H new ATOM 692 N ALA A 43 -8.368 -1.389 0.712 1.00 0.00 N ATOM 693 CA ALA A 43 -8.897 -1.952 1.987 1.00 0.00 C ATOM 694 C ALA A 43 -10.371 -2.326 1.833 1.00 0.00 C ATOM 695 O ALA A 43 -10.792 -3.406 2.194 1.00 0.00 O ATOM 696 CB ALA A 43 -8.735 -0.830 3.012 1.00 0.00 C ATOM 0 H ALA A 43 -8.050 -0.421 0.765 1.00 0.00 H new ATOM 0 HA ALA A 43 -8.371 -2.859 2.285 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -9.103 -1.167 3.981 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.681 -0.564 3.097 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -9.305 0.042 2.690 1.00 0.00 H new ATOM 702 N LYS A 44 -11.156 -1.436 1.299 1.00 0.00 N ATOM 703 CA LYS A 44 -12.606 -1.729 1.118 1.00 0.00 C ATOM 704 C LYS A 44 -12.792 -2.920 0.174 1.00 0.00 C ATOM 705 O LYS A 44 -13.653 -3.754 0.372 1.00 0.00 O ATOM 706 CB LYS A 44 -13.193 -0.459 0.502 1.00 0.00 C ATOM 707 CG LYS A 44 -14.598 -0.223 1.058 1.00 0.00 C ATOM 708 CD LYS A 44 -14.508 0.137 2.543 1.00 0.00 C ATOM 709 CE LYS A 44 -15.286 1.429 2.804 1.00 0.00 C ATOM 710 NZ LYS A 44 -16.716 1.015 2.841 1.00 0.00 N ATOM 0 H LYS A 44 -10.857 -0.515 0.979 1.00 0.00 H new ATOM 0 HA LYS A 44 -13.095 -1.990 2.057 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -12.554 0.395 0.726 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -13.231 -0.553 -0.583 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -15.088 0.580 0.508 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -15.207 -1.117 0.926 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -14.913 -0.673 3.149 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -13.465 0.263 2.835 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -14.984 1.889 3.745 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -15.108 2.163 2.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -17.278 1.654 2.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -16.805 0.041 2.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -17.065 1.060 3.820 1.00 0.00 H new ATOM 724 N ALA A 45 -11.992 -3.004 -0.853 1.00 0.00 N ATOM 725 CA ALA A 45 -12.123 -4.140 -1.810 1.00 0.00 C ATOM 726 C ALA A 45 -11.570 -5.426 -1.190 1.00 0.00 C ATOM 727 O ALA A 45 -11.825 -6.515 -1.665 1.00 0.00 O ATOM 728 CB ALA A 45 -11.290 -3.731 -3.025 1.00 0.00 C ATOM 0 H ALA A 45 -11.253 -2.336 -1.071 1.00 0.00 H new ATOM 0 HA ALA A 45 -13.162 -4.338 -2.073 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -11.335 -4.517 -3.778 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -11.686 -2.805 -3.443 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -10.254 -3.578 -2.721 1.00 0.00 H new ATOM 734 N LEU A 46 -10.811 -5.311 -0.133 1.00 0.00 N ATOM 735 CA LEU A 46 -10.242 -6.530 0.510 1.00 0.00 C ATOM 736 C LEU A 46 -11.040 -6.892 1.769 1.00 0.00 C ATOM 737 O LEU A 46 -10.864 -7.946 2.347 1.00 0.00 O ATOM 738 CB LEU A 46 -8.805 -6.147 0.865 1.00 0.00 C ATOM 739 CG LEU A 46 -8.020 -7.403 1.235 1.00 0.00 C ATOM 740 CD1 LEU A 46 -6.520 -7.121 1.125 1.00 0.00 C ATOM 741 CD2 LEU A 46 -8.359 -7.798 2.670 1.00 0.00 C ATOM 0 H LEU A 46 -10.561 -4.428 0.312 1.00 0.00 H new ATOM 0 HA LEU A 46 -10.282 -7.403 -0.142 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -8.332 -5.645 0.021 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -8.800 -5.444 1.698 1.00 0.00 H new ATOM 0 HG LEU A 46 -8.284 -8.214 0.557 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -5.961 -8.018 1.389 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.278 -6.831 0.102 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -6.251 -6.312 1.805 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -7.802 -8.695 2.942 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.090 -6.985 3.344 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -9.428 -7.997 2.750 1.00 0.00 H new ATOM 753 N ASN A 47 -11.925 -6.025 2.185 1.00 0.00 N ATOM 754 CA ASN A 47 -12.759 -6.303 3.398 1.00 0.00 C ATOM 755 C ASN A 47 -11.960 -6.057 4.683 1.00 0.00 C ATOM 756 O ASN A 47 -12.407 -5.369 5.578 1.00 0.00 O ATOM 757 CB ASN A 47 -13.161 -7.775 3.289 1.00 0.00 C ATOM 758 CG ASN A 47 -14.605 -7.946 3.765 1.00 0.00 C ATOM 759 OD1 ASN A 47 -15.531 -7.541 3.091 1.00 0.00 O ATOM 760 ND2 ASN A 47 -14.837 -8.533 4.907 1.00 0.00 N ATOM 0 H ASN A 47 -12.109 -5.128 1.735 1.00 0.00 H new ATOM 0 HA ASN A 47 -13.628 -5.646 3.444 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -13.064 -8.114 2.258 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -12.493 -8.391 3.891 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -15.796 -8.652 5.234 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -14.059 -8.873 5.473 1.00 0.00 H new ATOM 767 N ARG A 48 -10.785 -6.615 4.785 1.00 0.00 N ATOM 768 CA ARG A 48 -9.971 -6.411 6.020 1.00 0.00 C ATOM 769 C ARG A 48 -9.335 -5.017 6.012 1.00 0.00 C ATOM 770 O ARG A 48 -8.921 -4.528 4.980 1.00 0.00 O ATOM 771 CB ARG A 48 -8.891 -7.492 5.968 1.00 0.00 C ATOM 772 CG ARG A 48 -9.489 -8.834 6.393 1.00 0.00 C ATOM 773 CD ARG A 48 -8.363 -9.795 6.778 1.00 0.00 C ATOM 774 NE ARG A 48 -7.766 -9.212 8.013 1.00 0.00 N ATOM 775 CZ ARG A 48 -6.705 -9.756 8.544 1.00 0.00 C ATOM 776 NH1 ARG A 48 -5.564 -9.713 7.913 1.00 0.00 N ATOM 777 NH2 ARG A 48 -6.786 -10.344 9.707 1.00 0.00 N ATOM 0 H ARG A 48 -10.353 -7.201 4.071 1.00 0.00 H new ATOM 0 HA ARG A 48 -10.573 -6.480 6.926 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -8.485 -7.566 4.959 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -8.064 -7.226 6.626 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -10.165 -8.692 7.236 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -10.079 -9.255 5.579 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -8.746 -10.799 6.960 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -7.623 -9.876 5.982 1.00 0.00 H new ATOM 0 HE ARG A 48 -8.186 -8.388 8.443 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -5.501 -9.254 7.004 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -4.735 -10.138 8.328 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -7.678 -10.378 10.200 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -5.957 -10.769 10.122 1.00 0.00 H new ATOM 791 N PRO A 49 -9.286 -4.425 7.175 1.00 0.00 N ATOM 792 CA PRO A 49 -8.701 -3.070 7.320 1.00 0.00 C ATOM 793 C PRO A 49 -7.176 -3.124 7.192 1.00 0.00 C ATOM 794 O PRO A 49 -6.542 -4.039 7.679 1.00 0.00 O ATOM 795 CB PRO A 49 -9.114 -2.651 8.727 1.00 0.00 C ATOM 796 CG PRO A 49 -9.329 -3.933 9.466 1.00 0.00 C ATOM 797 CD PRO A 49 -9.766 -4.960 8.454 1.00 0.00 C ATOM 0 HA PRO A 49 -9.043 -2.373 6.554 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -8.341 -2.047 9.202 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -10.022 -2.049 8.709 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -8.412 -4.249 9.964 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -10.086 -3.809 10.240 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -9.333 -5.938 8.665 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -10.849 -5.084 8.453 1.00 0.00 H new ATOM 805 N PRO A 50 -6.639 -2.132 6.536 1.00 0.00 N ATOM 806 CA PRO A 50 -5.173 -2.052 6.336 1.00 0.00 C ATOM 807 C PRO A 50 -4.483 -1.608 7.629 1.00 0.00 C ATOM 808 O PRO A 50 -3.350 -1.958 7.891 1.00 0.00 O ATOM 809 CB PRO A 50 -5.019 -0.993 5.249 1.00 0.00 C ATOM 810 CG PRO A 50 -6.245 -0.141 5.355 1.00 0.00 C ATOM 811 CD PRO A 50 -7.345 -1.001 5.925 1.00 0.00 C ATOM 0 HA PRO A 50 -4.724 -3.007 6.062 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -4.115 -0.403 5.399 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -4.941 -1.450 4.262 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -6.059 0.720 5.997 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -6.529 0.246 4.376 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -7.936 -0.456 6.661 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -8.033 -1.334 5.148 1.00 0.00 H new ATOM 819 N THR A 51 -5.158 -0.839 8.437 1.00 0.00 N ATOM 820 CA THR A 51 -4.542 -0.370 9.710 1.00 0.00 C ATOM 821 C THR A 51 -4.153 -1.566 10.585 1.00 0.00 C ATOM 822 O THR A 51 -3.298 -1.466 11.443 1.00 0.00 O ATOM 823 CB THR A 51 -5.628 0.466 10.391 1.00 0.00 C ATOM 824 OG1 THR A 51 -6.714 -0.377 10.754 1.00 0.00 O ATOM 825 CG2 THR A 51 -6.120 1.550 9.429 1.00 0.00 C ATOM 0 H THR A 51 -6.111 -0.515 8.271 1.00 0.00 H new ATOM 0 HA THR A 51 -3.632 0.205 9.541 1.00 0.00 H new ATOM 0 HB THR A 51 -5.218 0.937 11.285 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.410 0.156 11.192 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.893 2.144 9.915 1.00 0.00 H new ATOM 0 HG22 THR A 51 -5.287 2.196 9.152 1.00 0.00 H new ATOM 0 HG23 THR A 51 -6.531 1.083 8.534 1.00 0.00 H new ATOM 833 N TYR A 52 -4.773 -2.695 10.378 1.00 0.00 N ATOM 834 CA TYR A 52 -4.435 -3.892 11.201 1.00 0.00 C ATOM 835 C TYR A 52 -3.124 -4.518 10.714 1.00 0.00 C ATOM 836 O TYR A 52 -2.176 -4.636 11.465 1.00 0.00 O ATOM 837 CB TYR A 52 -5.600 -4.859 10.988 1.00 0.00 C ATOM 838 CG TYR A 52 -6.327 -5.070 12.294 1.00 0.00 C ATOM 839 CD1 TYR A 52 -5.755 -5.866 13.294 1.00 0.00 C ATOM 840 CD2 TYR A 52 -7.575 -4.469 12.505 1.00 0.00 C ATOM 841 CE1 TYR A 52 -6.432 -6.062 14.504 1.00 0.00 C ATOM 842 CE2 TYR A 52 -8.250 -4.665 13.716 1.00 0.00 C ATOM 843 CZ TYR A 52 -7.679 -5.461 14.715 1.00 0.00 C ATOM 844 OH TYR A 52 -8.345 -5.655 15.909 1.00 0.00 O ATOM 0 H TYR A 52 -5.498 -2.841 9.676 1.00 0.00 H new ATOM 0 HA TYR A 52 -4.296 -3.643 12.253 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -6.285 -4.461 10.239 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -5.231 -5.811 10.608 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -4.792 -6.328 13.132 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -8.016 -3.855 11.734 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.992 -6.677 15.275 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -9.212 -4.202 13.879 1.00 0.00 H new ATOM 0 HH TYR A 52 -9.195 -5.168 15.892 1.00 0.00 H new ATOM 854 N PRO A 53 -3.117 -4.898 9.465 1.00 0.00 N ATOM 855 CA PRO A 53 -1.912 -5.518 8.862 1.00 0.00 C ATOM 856 C PRO A 53 -0.826 -4.465 8.617 1.00 0.00 C ATOM 857 O PRO A 53 0.352 -4.762 8.621 1.00 0.00 O ATOM 858 CB PRO A 53 -2.424 -6.082 7.540 1.00 0.00 C ATOM 859 CG PRO A 53 -3.624 -5.254 7.204 1.00 0.00 C ATOM 860 CD PRO A 53 -4.223 -4.790 8.507 1.00 0.00 C ATOM 0 HA PRO A 53 -1.459 -6.276 9.501 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -1.665 -6.012 6.761 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -2.686 -7.136 7.636 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -3.343 -4.402 6.585 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -4.347 -5.838 6.634 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -4.590 -3.766 8.435 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -5.068 -5.412 8.802 1.00 0.00 H new ATOM 868 N THR A 54 -1.213 -3.238 8.402 1.00 0.00 N ATOM 869 CA THR A 54 -0.202 -2.170 8.154 1.00 0.00 C ATOM 870 C THR A 54 0.797 -2.102 9.312 1.00 0.00 C ATOM 871 O THR A 54 1.884 -1.575 9.177 1.00 0.00 O ATOM 872 CB THR A 54 -1.012 -0.874 8.061 1.00 0.00 C ATOM 873 OG1 THR A 54 -1.653 -0.809 6.795 1.00 0.00 O ATOM 874 CG2 THR A 54 -0.081 0.328 8.226 1.00 0.00 C ATOM 0 H THR A 54 -2.185 -2.928 8.387 1.00 0.00 H new ATOM 0 HA THR A 54 0.379 -2.353 7.250 1.00 0.00 H new ATOM 0 HB THR A 54 -1.763 -0.858 8.851 1.00 0.00 H new ATOM 0 HG1 THR A 54 -2.282 -1.556 6.708 1.00 0.00 H new ATOM 0 HG21 THR A 54 -0.660 1.249 8.159 1.00 0.00 H new ATOM 0 HG22 THR A 54 0.410 0.278 9.198 1.00 0.00 H new ATOM 0 HG23 THR A 54 0.672 0.316 7.438 1.00 0.00 H new ATOM 882 N LYS A 55 0.440 -2.630 10.452 1.00 0.00 N ATOM 883 CA LYS A 55 1.374 -2.592 11.615 1.00 0.00 C ATOM 884 C LYS A 55 2.529 -3.576 11.403 1.00 0.00 C ATOM 885 O LYS A 55 3.679 -3.256 11.629 1.00 0.00 O ATOM 886 CB LYS A 55 0.527 -3.010 12.818 1.00 0.00 C ATOM 887 CG LYS A 55 1.261 -2.643 14.110 1.00 0.00 C ATOM 888 CD LYS A 55 0.240 -2.301 15.198 1.00 0.00 C ATOM 889 CE LYS A 55 -0.793 -3.426 15.299 1.00 0.00 C ATOM 890 NZ LYS A 55 -1.484 -3.197 16.598 1.00 0.00 N ATOM 0 H LYS A 55 -0.456 -3.085 10.628 1.00 0.00 H new ATOM 0 HA LYS A 55 1.820 -1.607 11.752 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -0.443 -2.513 12.784 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.337 -4.083 12.787 1.00 0.00 H new ATOM 0 HG2 LYS A 55 1.888 -3.474 14.433 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.922 -1.794 13.937 1.00 0.00 H new ATOM 0 HD2 LYS A 55 0.744 -2.168 16.156 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.255 -1.358 14.964 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -1.496 -3.393 14.467 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.315 -4.405 15.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -2.208 -3.930 16.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -0.791 -3.241 17.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.936 -2.260 16.591 1.00 0.00 H new ATOM 904 N TYR A 56 2.231 -4.772 10.972 1.00 0.00 N ATOM 905 CA TYR A 56 3.313 -5.775 10.748 1.00 0.00 C ATOM 906 C TYR A 56 4.242 -5.305 9.624 1.00 0.00 C ATOM 907 O TYR A 56 5.448 -5.454 9.696 1.00 0.00 O ATOM 908 CB TYR A 56 2.585 -7.057 10.340 1.00 0.00 C ATOM 909 CG TYR A 56 1.776 -7.581 11.506 1.00 0.00 C ATOM 910 CD1 TYR A 56 1.740 -6.872 12.716 1.00 0.00 C ATOM 911 CD2 TYR A 56 1.060 -8.777 11.376 1.00 0.00 C ATOM 912 CE1 TYR A 56 0.990 -7.361 13.791 1.00 0.00 C ATOM 913 CE2 TYR A 56 0.309 -9.265 12.452 1.00 0.00 C ATOM 914 CZ TYR A 56 0.274 -8.558 13.659 1.00 0.00 C ATOM 915 OH TYR A 56 -0.466 -9.040 14.720 1.00 0.00 O ATOM 0 H TYR A 56 1.287 -5.098 10.765 1.00 0.00 H new ATOM 0 HA TYR A 56 3.932 -5.922 11.633 1.00 0.00 H new ATOM 0 HB2 TYR A 56 1.930 -6.860 9.491 1.00 0.00 H new ATOM 0 HB3 TYR A 56 3.306 -7.809 10.019 1.00 0.00 H new ATOM 0 HD1 TYR A 56 2.291 -5.949 12.818 1.00 0.00 H new ATOM 0 HD2 TYR A 56 1.087 -9.324 10.445 1.00 0.00 H new ATOM 0 HE1 TYR A 56 0.963 -6.816 14.723 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -0.243 -10.187 12.350 1.00 0.00 H new ATOM 0 HH TYR A 56 -0.902 -9.879 14.461 1.00 0.00 H new ATOM 925 N PHE A 57 3.692 -4.733 8.590 1.00 0.00 N ATOM 926 CA PHE A 57 4.546 -4.251 7.469 1.00 0.00 C ATOM 927 C PHE A 57 5.576 -3.252 7.999 1.00 0.00 C ATOM 928 O PHE A 57 6.728 -3.271 7.615 1.00 0.00 O ATOM 929 CB PHE A 57 3.581 -3.567 6.499 1.00 0.00 C ATOM 930 CG PHE A 57 3.442 -4.404 5.250 1.00 0.00 C ATOM 931 CD1 PHE A 57 4.563 -5.036 4.702 1.00 0.00 C ATOM 932 CD2 PHE A 57 2.190 -4.547 4.639 1.00 0.00 C ATOM 933 CE1 PHE A 57 4.434 -5.811 3.543 1.00 0.00 C ATOM 934 CE2 PHE A 57 2.061 -5.322 3.481 1.00 0.00 C ATOM 935 CZ PHE A 57 3.183 -5.955 2.932 1.00 0.00 C ATOM 0 H PHE A 57 2.691 -4.579 8.472 1.00 0.00 H new ATOM 0 HA PHE A 57 5.097 -5.058 6.986 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.607 -3.435 6.971 1.00 0.00 H new ATOM 0 HB3 PHE A 57 3.949 -2.573 6.244 1.00 0.00 H new ATOM 0 HD1 PHE A 57 5.529 -4.926 5.173 1.00 0.00 H new ATOM 0 HD2 PHE A 57 1.324 -4.059 5.062 1.00 0.00 H new ATOM 0 HE1 PHE A 57 5.300 -6.298 3.120 1.00 0.00 H new ATOM 0 HE2 PHE A 57 1.095 -5.432 3.010 1.00 0.00 H new ATOM 0 HZ PHE A 57 3.083 -6.553 2.038 1.00 0.00 H new ATOM 945 N GLY A 58 5.169 -2.385 8.886 1.00 0.00 N ATOM 946 CA GLY A 58 6.123 -1.390 9.448 1.00 0.00 C ATOM 947 C GLY A 58 7.267 -2.122 10.153 1.00 0.00 C ATOM 948 O GLY A 58 8.401 -1.689 10.132 1.00 0.00 O ATOM 0 H GLY A 58 4.216 -2.324 9.245 1.00 0.00 H new ATOM 0 HA2 GLY A 58 6.517 -0.758 8.652 1.00 0.00 H new ATOM 0 HA3 GLY A 58 5.609 -0.734 10.151 1.00 0.00 H new ATOM 952 N CYS A 59 6.979 -3.229 10.778 1.00 0.00 N ATOM 953 CA CYS A 59 8.055 -3.983 11.481 1.00 0.00 C ATOM 954 C CYS A 59 9.172 -4.331 10.495 1.00 0.00 C ATOM 955 O CYS A 59 10.340 -4.312 10.830 1.00 0.00 O ATOM 956 CB CYS A 59 7.380 -5.253 11.997 1.00 0.00 C ATOM 957 SG CYS A 59 5.945 -4.806 13.005 1.00 0.00 S ATOM 0 H CYS A 59 6.049 -3.644 10.833 1.00 0.00 H new ATOM 0 HA CYS A 59 8.506 -3.409 12.290 1.00 0.00 H new ATOM 0 HB2 CYS A 59 7.069 -5.878 11.160 1.00 0.00 H new ATOM 0 HB3 CYS A 59 8.085 -5.838 12.588 1.00 0.00 H new ATOM 0 HG CYS A 59 5.069 -4.194 12.265 1.00 0.00 H new ATOM 963 N GLU A 60 8.820 -4.650 9.280 1.00 0.00 N ATOM 964 CA GLU A 60 9.860 -5.002 8.269 1.00 0.00 C ATOM 965 C GLU A 60 10.763 -3.798 7.978 1.00 0.00 C ATOM 966 O GLU A 60 11.969 -3.923 7.890 1.00 0.00 O ATOM 967 CB GLU A 60 9.075 -5.395 7.016 1.00 0.00 C ATOM 968 CG GLU A 60 8.034 -6.459 7.373 1.00 0.00 C ATOM 969 CD GLU A 60 8.689 -7.551 8.220 1.00 0.00 C ATOM 970 OE1 GLU A 60 9.751 -8.013 7.838 1.00 0.00 O ATOM 971 OE2 GLU A 60 8.117 -7.908 9.238 1.00 0.00 O ATOM 0 H GLU A 60 7.858 -4.683 8.942 1.00 0.00 H new ATOM 0 HA GLU A 60 10.511 -5.804 8.617 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.584 -4.519 6.593 1.00 0.00 H new ATOM 0 HB3 GLU A 60 9.754 -5.778 6.254 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.208 -6.005 7.921 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.614 -6.891 6.465 1.00 0.00 H new ATOM 978 N LEU A 61 10.191 -2.635 7.816 1.00 0.00 N ATOM 979 CA LEU A 61 11.025 -1.428 7.517 1.00 0.00 C ATOM 980 C LEU A 61 11.496 -0.751 8.809 1.00 0.00 C ATOM 981 O LEU A 61 11.994 0.358 8.790 1.00 0.00 O ATOM 982 CB LEU A 61 10.116 -0.489 6.716 1.00 0.00 C ATOM 983 CG LEU A 61 8.708 -0.480 7.312 1.00 0.00 C ATOM 984 CD1 LEU A 61 8.199 0.958 7.406 1.00 0.00 C ATOM 985 CD2 LEU A 61 7.771 -1.290 6.413 1.00 0.00 C ATOM 0 H LEU A 61 9.187 -2.466 7.877 1.00 0.00 H new ATOM 0 HA LEU A 61 11.925 -1.693 6.962 1.00 0.00 H new ATOM 0 HB2 LEU A 61 10.528 0.520 6.722 1.00 0.00 H new ATOM 0 HB3 LEU A 61 10.076 -0.810 5.675 1.00 0.00 H new ATOM 0 HG LEU A 61 8.735 -0.921 8.308 1.00 0.00 H new ATOM 0 HD11 LEU A 61 7.195 0.962 7.831 1.00 0.00 H new ATOM 0 HD12 LEU A 61 8.865 1.539 8.044 1.00 0.00 H new ATOM 0 HD13 LEU A 61 8.173 1.401 6.410 1.00 0.00 H new ATOM 0 HD21 LEU A 61 6.766 -1.285 6.836 1.00 0.00 H new ATOM 0 HD22 LEU A 61 7.748 -0.846 5.418 1.00 0.00 H new ATOM 0 HD23 LEU A 61 8.130 -2.317 6.344 1.00 0.00 H new ATOM 997 N GLY A 62 11.353 -1.405 9.930 1.00 0.00 N ATOM 998 CA GLY A 62 11.803 -0.794 11.216 1.00 0.00 C ATOM 999 C GLY A 62 10.930 0.418 11.553 1.00 0.00 C ATOM 1000 O GLY A 62 11.168 1.114 12.520 1.00 0.00 O ATOM 0 H GLY A 62 10.944 -2.336 10.012 1.00 0.00 H new ATOM 0 HA2 GLY A 62 11.744 -1.530 12.018 1.00 0.00 H new ATOM 0 HA3 GLY A 62 12.847 -0.490 11.138 1.00 0.00 H new ATOM 1004 N ALA A 63 9.919 0.668 10.772 1.00 0.00 N ATOM 1005 CA ALA A 63 9.020 1.826 11.046 1.00 0.00 C ATOM 1006 C ALA A 63 7.622 1.307 11.380 1.00 0.00 C ATOM 1007 O ALA A 63 7.307 0.165 11.123 1.00 0.00 O ATOM 1008 CB ALA A 63 9.004 2.637 9.754 1.00 0.00 C ATOM 0 H ALA A 63 9.673 0.117 9.949 1.00 0.00 H new ATOM 0 HA ALA A 63 9.354 2.432 11.888 1.00 0.00 H new ATOM 0 HB1 ALA A 63 8.361 3.508 9.879 1.00 0.00 H new ATOM 0 HB2 ALA A 63 10.016 2.964 9.517 1.00 0.00 H new ATOM 0 HB3 ALA A 63 8.623 2.019 8.941 1.00 0.00 H new ATOM 1014 N GLN A 64 6.775 2.117 11.953 1.00 0.00 N ATOM 1015 CA GLN A 64 5.423 1.627 12.286 1.00 0.00 C ATOM 1016 C GLN A 64 4.407 2.219 11.315 1.00 0.00 C ATOM 1017 O GLN A 64 4.496 2.040 10.117 1.00 0.00 O ATOM 1018 CB GLN A 64 5.172 2.115 13.713 1.00 0.00 C ATOM 1019 CG GLN A 64 3.972 1.371 14.305 1.00 0.00 C ATOM 1020 CD GLN A 64 4.283 0.965 15.746 1.00 0.00 C ATOM 1021 OE1 GLN A 64 5.255 1.416 16.320 1.00 0.00 O ATOM 1022 NE2 GLN A 64 3.494 0.128 16.361 1.00 0.00 N ATOM 0 H GLN A 64 6.965 3.088 12.201 1.00 0.00 H new ATOM 0 HA GLN A 64 5.334 0.543 12.212 1.00 0.00 H new ATOM 0 HB2 GLN A 64 6.057 1.946 14.327 1.00 0.00 H new ATOM 0 HB3 GLN A 64 4.984 3.189 13.713 1.00 0.00 H new ATOM 0 HG2 GLN A 64 3.087 2.007 14.278 1.00 0.00 H new ATOM 0 HG3 GLN A 64 3.748 0.487 13.707 1.00 0.00 H new ATOM 0 HE21 GLN A 64 2.678 -0.251 15.880 1.00 0.00 H new ATOM 0 HE22 GLN A 64 3.693 -0.148 17.323 1.00 0.00 H new ATOM 1031 N THR A 65 3.442 2.916 11.824 1.00 0.00 N ATOM 1032 CA THR A 65 2.409 3.518 10.934 1.00 0.00 C ATOM 1033 C THR A 65 1.857 4.815 11.533 1.00 0.00 C ATOM 1034 O THR A 65 2.102 5.140 12.678 1.00 0.00 O ATOM 1035 CB THR A 65 1.306 2.468 10.818 1.00 0.00 C ATOM 1036 OG1 THR A 65 0.368 2.648 11.870 1.00 0.00 O ATOM 1037 CG2 THR A 65 1.908 1.063 10.900 1.00 0.00 C ATOM 0 H THR A 65 3.318 3.099 12.820 1.00 0.00 H new ATOM 0 HA THR A 65 2.825 3.779 9.961 1.00 0.00 H new ATOM 0 HB THR A 65 0.803 2.582 9.858 1.00 0.00 H new ATOM 0 HG1 THR A 65 -0.537 2.695 11.497 1.00 0.00 H new ATOM 0 HG21 THR A 65 1.114 0.321 10.816 1.00 0.00 H new ATOM 0 HG22 THR A 65 2.621 0.925 10.087 1.00 0.00 H new ATOM 0 HG23 THR A 65 2.419 0.941 11.855 1.00 0.00 H new ATOM 1045 N GLN A 66 1.089 5.539 10.767 1.00 0.00 N ATOM 1046 CA GLN A 66 0.483 6.802 11.283 1.00 0.00 C ATOM 1047 C GLN A 66 -0.929 6.925 10.714 1.00 0.00 C ATOM 1048 O GLN A 66 -1.169 6.598 9.569 1.00 0.00 O ATOM 1049 CB GLN A 66 1.384 7.921 10.760 1.00 0.00 C ATOM 1050 CG GLN A 66 2.054 8.631 11.938 1.00 0.00 C ATOM 1051 CD GLN A 66 2.080 10.138 11.678 1.00 0.00 C ATOM 1052 OE1 GLN A 66 2.937 10.629 10.971 1.00 0.00 O ATOM 1053 NE2 GLN A 66 1.169 10.897 12.224 1.00 0.00 N ATOM 0 H GLN A 66 0.853 5.310 9.801 1.00 0.00 H new ATOM 0 HA GLN A 66 0.410 6.836 12.370 1.00 0.00 H new ATOM 0 HB2 GLN A 66 2.141 7.510 10.091 1.00 0.00 H new ATOM 0 HB3 GLN A 66 0.798 8.633 10.179 1.00 0.00 H new ATOM 0 HG2 GLN A 66 1.512 8.420 12.860 1.00 0.00 H new ATOM 0 HG3 GLN A 66 3.069 8.257 12.072 1.00 0.00 H new ATOM 0 HE21 GLN A 66 0.450 10.484 12.818 1.00 0.00 H new ATOM 0 HE22 GLN A 66 1.176 11.903 12.057 1.00 0.00 H new ATOM 1062 N PHE A 67 -1.877 7.358 11.496 1.00 0.00 N ATOM 1063 CA PHE A 67 -3.264 7.445 10.962 1.00 0.00 C ATOM 1064 C PHE A 67 -3.890 8.819 11.146 1.00 0.00 C ATOM 1065 O PHE A 67 -3.692 9.483 12.144 1.00 0.00 O ATOM 1066 CB PHE A 67 -4.027 6.375 11.729 1.00 0.00 C ATOM 1067 CG PHE A 67 -3.717 5.076 11.056 1.00 0.00 C ATOM 1068 CD1 PHE A 67 -4.018 4.938 9.705 1.00 0.00 C ATOM 1069 CD2 PHE A 67 -3.090 4.038 11.751 1.00 0.00 C ATOM 1070 CE1 PHE A 67 -3.696 3.768 9.034 1.00 0.00 C ATOM 1071 CE2 PHE A 67 -2.770 2.853 11.081 1.00 0.00 C ATOM 1072 CZ PHE A 67 -3.071 2.718 9.719 1.00 0.00 C ATOM 0 H PHE A 67 -1.756 7.651 12.465 1.00 0.00 H new ATOM 0 HA PHE A 67 -3.284 7.290 9.883 1.00 0.00 H new ATOM 0 HB2 PHE A 67 -3.721 6.354 12.775 1.00 0.00 H new ATOM 0 HB3 PHE A 67 -5.098 6.575 11.714 1.00 0.00 H new ATOM 0 HD1 PHE A 67 -4.504 5.745 9.177 1.00 0.00 H new ATOM 0 HD2 PHE A 67 -2.854 4.150 12.799 1.00 0.00 H new ATOM 0 HE1 PHE A 67 -3.927 3.666 7.984 1.00 0.00 H new ATOM 0 HE2 PHE A 67 -2.292 2.043 11.612 1.00 0.00 H new ATOM 0 HZ PHE A 67 -2.821 1.805 9.198 1.00 0.00 H new ATOM 1082 N ASP A 68 -4.678 9.236 10.190 1.00 0.00 N ATOM 1083 CA ASP A 68 -5.353 10.552 10.314 1.00 0.00 C ATOM 1084 C ASP A 68 -6.858 10.365 10.116 1.00 0.00 C ATOM 1085 O ASP A 68 -7.308 9.952 9.064 1.00 0.00 O ATOM 1086 CB ASP A 68 -4.759 11.412 9.200 1.00 0.00 C ATOM 1087 CG ASP A 68 -4.464 12.812 9.740 1.00 0.00 C ATOM 1088 OD1 ASP A 68 -5.267 13.310 10.511 1.00 0.00 O ATOM 1089 OD2 ASP A 68 -3.438 13.361 9.375 1.00 0.00 O ATOM 0 H ASP A 68 -4.880 8.721 9.333 1.00 0.00 H new ATOM 0 HA ASP A 68 -5.208 11.014 11.290 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -3.844 10.956 8.822 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -5.454 11.472 8.363 1.00 0.00 H new ATOM 1094 N VAL A 69 -7.641 10.659 11.116 1.00 0.00 N ATOM 1095 CA VAL A 69 -9.113 10.491 10.977 1.00 0.00 C ATOM 1096 C VAL A 69 -9.717 11.752 10.368 1.00 0.00 C ATOM 1097 O VAL A 69 -10.274 11.724 9.288 1.00 0.00 O ATOM 1098 CB VAL A 69 -9.622 10.267 12.400 1.00 0.00 C ATOM 1099 CG1 VAL A 69 -11.090 9.840 12.356 1.00 0.00 C ATOM 1100 CG2 VAL A 69 -8.788 9.165 13.058 1.00 0.00 C ATOM 0 H VAL A 69 -7.326 11.008 12.021 1.00 0.00 H new ATOM 0 HA VAL A 69 -9.385 9.662 10.323 1.00 0.00 H new ATOM 0 HB VAL A 69 -9.533 11.189 12.974 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -11.453 9.680 13.371 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -11.682 10.620 11.878 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -11.183 8.915 11.788 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -9.144 8.998 14.075 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -8.884 8.244 12.483 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -7.741 9.468 13.085 1.00 0.00 H new ATOM 1110 N LYS A 70 -9.590 12.865 11.033 1.00 0.00 N ATOM 1111 CA LYS A 70 -10.139 14.123 10.461 1.00 0.00 C ATOM 1112 C LYS A 70 -9.521 14.342 9.079 1.00 0.00 C ATOM 1113 O LYS A 70 -10.013 15.112 8.278 1.00 0.00 O ATOM 1114 CB LYS A 70 -9.710 15.225 11.432 1.00 0.00 C ATOM 1115 CG LYS A 70 -10.818 16.277 11.534 1.00 0.00 C ATOM 1116 CD LYS A 70 -10.240 17.661 11.238 1.00 0.00 C ATOM 1117 CE LYS A 70 -9.485 17.628 9.907 1.00 0.00 C ATOM 1118 NZ LYS A 70 -9.342 19.057 9.511 1.00 0.00 N ATOM 0 H LYS A 70 -9.134 12.958 11.940 1.00 0.00 H new ATOM 0 HA LYS A 70 -11.222 14.105 10.342 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -9.507 14.799 12.415 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -8.785 15.688 11.088 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -11.617 16.047 10.829 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -11.258 16.261 12.531 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -11.041 18.399 11.195 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -9.569 17.965 12.041 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -8.512 17.149 10.017 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -10.035 17.063 9.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -8.833 19.117 8.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -10.284 19.485 9.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -8.808 19.568 10.243 1.00 0.00 H new ATOM 1132 N ASN A 71 -8.445 13.656 8.797 1.00 0.00 N ATOM 1133 CA ASN A 71 -7.787 13.801 7.471 1.00 0.00 C ATOM 1134 C ASN A 71 -8.067 12.568 6.605 1.00 0.00 C ATOM 1135 O ASN A 71 -8.127 12.659 5.395 1.00 0.00 O ATOM 1136 CB ASN A 71 -6.294 13.918 7.778 1.00 0.00 C ATOM 1137 CG ASN A 71 -5.690 15.058 6.958 1.00 0.00 C ATOM 1138 OD1 ASN A 71 -5.751 16.205 7.355 1.00 0.00 O ATOM 1139 ND2 ASN A 71 -5.106 14.790 5.821 1.00 0.00 N ATOM 0 H ASN A 71 -7.993 12.999 9.433 1.00 0.00 H new ATOM 0 HA ASN A 71 -8.155 14.666 6.919 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -6.145 14.103 8.842 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -5.790 12.981 7.543 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -4.701 15.544 5.266 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -5.055 13.827 5.488 1.00 0.00 H new ATOM 1146 N ASP A 72 -8.243 11.415 7.211 1.00 0.00 N ATOM 1147 CA ASP A 72 -8.527 10.184 6.411 1.00 0.00 C ATOM 1148 C ASP A 72 -7.280 9.751 5.650 1.00 0.00 C ATOM 1149 O ASP A 72 -7.343 8.980 4.714 1.00 0.00 O ATOM 1150 CB ASP A 72 -9.595 10.602 5.419 1.00 0.00 C ATOM 1151 CG ASP A 72 -10.661 11.443 6.125 1.00 0.00 C ATOM 1152 OD1 ASP A 72 -11.117 11.025 7.177 1.00 0.00 O ATOM 1153 OD2 ASP A 72 -11.002 12.492 5.603 1.00 0.00 O ATOM 0 H ASP A 72 -8.202 11.276 8.221 1.00 0.00 H new ATOM 0 HA ASP A 72 -8.838 9.352 7.043 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -9.146 11.175 4.608 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -10.053 9.720 4.971 1.00 0.00 H new ATOM 1158 N ARG A 73 -6.152 10.250 6.040 1.00 0.00 N ATOM 1159 CA ARG A 73 -4.895 9.881 5.335 1.00 0.00 C ATOM 1160 C ARG A 73 -3.995 9.078 6.267 1.00 0.00 C ATOM 1161 O ARG A 73 -3.729 9.472 7.385 1.00 0.00 O ATOM 1162 CB ARG A 73 -4.239 11.215 4.973 1.00 0.00 C ATOM 1163 CG ARG A 73 -3.364 11.035 3.732 1.00 0.00 C ATOM 1164 CD ARG A 73 -4.245 11.036 2.481 1.00 0.00 C ATOM 1165 NE ARG A 73 -3.326 11.381 1.362 1.00 0.00 N ATOM 1166 CZ ARG A 73 -3.208 12.622 0.974 1.00 0.00 C ATOM 1167 NH1 ARG A 73 -2.329 13.402 1.542 1.00 0.00 N ATOM 1168 NH2 ARG A 73 -3.969 13.083 0.020 1.00 0.00 N ATOM 0 H ARG A 73 -6.040 10.900 6.818 1.00 0.00 H new ATOM 0 HA ARG A 73 -5.076 9.265 4.454 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -5.004 11.969 4.785 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -3.636 11.574 5.807 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -2.629 11.838 3.673 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -2.809 10.099 3.798 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -4.709 10.062 2.324 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -5.052 11.764 2.567 1.00 0.00 H new ATOM 0 HE ARG A 73 -2.789 10.648 0.899 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -1.735 13.042 2.289 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -2.236 14.372 1.239 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -4.657 12.474 -0.423 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -3.876 14.053 -0.283 1.00 0.00 H new ATOM 1182 N TYR A 74 -3.530 7.950 5.816 1.00 0.00 N ATOM 1183 CA TYR A 74 -2.654 7.112 6.674 1.00 0.00 C ATOM 1184 C TYR A 74 -1.242 7.056 6.085 1.00 0.00 C ATOM 1185 O TYR A 74 -1.061 6.928 4.890 1.00 0.00 O ATOM 1186 CB TYR A 74 -3.304 5.729 6.665 1.00 0.00 C ATOM 1187 CG TYR A 74 -4.802 5.864 6.851 1.00 0.00 C ATOM 1188 CD1 TYR A 74 -5.337 6.977 7.518 1.00 0.00 C ATOM 1189 CD2 TYR A 74 -5.657 4.875 6.350 1.00 0.00 C ATOM 1190 CE1 TYR A 74 -6.724 7.098 7.682 1.00 0.00 C ATOM 1191 CE2 TYR A 74 -7.043 4.997 6.513 1.00 0.00 C ATOM 1192 CZ TYR A 74 -7.576 6.109 7.178 1.00 0.00 C ATOM 1193 OH TYR A 74 -8.942 6.227 7.338 1.00 0.00 O ATOM 0 H TYR A 74 -3.719 7.572 4.888 1.00 0.00 H new ATOM 0 HA TYR A 74 -2.557 7.506 7.686 1.00 0.00 H new ATOM 0 HB2 TYR A 74 -3.089 5.222 5.724 1.00 0.00 H new ATOM 0 HB3 TYR A 74 -2.883 5.114 7.461 1.00 0.00 H new ATOM 0 HD1 TYR A 74 -4.679 7.741 7.905 1.00 0.00 H new ATOM 0 HD2 TYR A 74 -5.248 4.017 5.837 1.00 0.00 H new ATOM 0 HE1 TYR A 74 -7.135 7.954 8.197 1.00 0.00 H new ATOM 0 HE2 TYR A 74 -7.701 4.233 6.126 1.00 0.00 H new ATOM 0 HH TYR A 74 -9.387 5.456 6.929 1.00 0.00 H new ATOM 1203 N ILE A 75 -0.240 7.151 6.914 1.00 0.00 N ATOM 1204 CA ILE A 75 1.159 7.104 6.400 1.00 0.00 C ATOM 1205 C ILE A 75 1.995 6.132 7.235 1.00 0.00 C ATOM 1206 O ILE A 75 1.774 5.968 8.417 1.00 0.00 O ATOM 1207 CB ILE A 75 1.686 8.533 6.546 1.00 0.00 C ATOM 1208 CG1 ILE A 75 3.189 8.555 6.253 1.00 0.00 C ATOM 1209 CG2 ILE A 75 1.440 9.032 7.971 1.00 0.00 C ATOM 1210 CD1 ILE A 75 3.778 9.892 6.705 1.00 0.00 C ATOM 0 H ILE A 75 -0.328 7.259 7.924 1.00 0.00 H new ATOM 0 HA ILE A 75 1.209 6.758 5.367 1.00 0.00 H new ATOM 0 HB ILE A 75 1.166 9.182 5.841 1.00 0.00 H new ATOM 0 HG12 ILE A 75 3.683 7.734 6.772 1.00 0.00 H new ATOM 0 HG13 ILE A 75 3.365 8.410 5.187 1.00 0.00 H new ATOM 0 HG21 ILE A 75 1.817 10.050 8.070 1.00 0.00 H new ATOM 0 HG22 ILE A 75 0.371 9.019 8.182 1.00 0.00 H new ATOM 0 HG23 ILE A 75 1.957 8.383 8.678 1.00 0.00 H new ATOM 0 HD11 ILE A 75 4.848 9.907 6.496 1.00 0.00 H new ATOM 0 HD12 ILE A 75 3.291 10.705 6.166 1.00 0.00 H new ATOM 0 HD13 ILE A 75 3.615 10.018 7.775 1.00 0.00 H new ATOM 1222 N VAL A 76 2.955 5.488 6.630 1.00 0.00 N ATOM 1223 CA VAL A 76 3.804 4.532 7.391 1.00 0.00 C ATOM 1224 C VAL A 76 5.236 5.056 7.446 1.00 0.00 C ATOM 1225 O VAL A 76 5.752 5.579 6.477 1.00 0.00 O ATOM 1226 CB VAL A 76 3.736 3.224 6.605 1.00 0.00 C ATOM 1227 CG1 VAL A 76 4.549 2.149 7.329 1.00 0.00 C ATOM 1228 CG2 VAL A 76 2.279 2.770 6.495 1.00 0.00 C ATOM 0 H VAL A 76 3.187 5.583 5.641 1.00 0.00 H new ATOM 0 HA VAL A 76 3.468 4.397 8.419 1.00 0.00 H new ATOM 0 HB VAL A 76 4.146 3.380 5.607 1.00 0.00 H new ATOM 0 HG11 VAL A 76 4.500 1.216 6.768 1.00 0.00 H new ATOM 0 HG12 VAL A 76 5.587 2.470 7.409 1.00 0.00 H new ATOM 0 HG13 VAL A 76 4.140 1.994 8.327 1.00 0.00 H new ATOM 0 HG21 VAL A 76 2.230 1.837 5.934 1.00 0.00 H new ATOM 0 HG22 VAL A 76 1.870 2.615 7.493 1.00 0.00 H new ATOM 0 HG23 VAL A 76 1.698 3.534 5.979 1.00 0.00 H new ATOM 1238 N ASN A 77 5.884 4.934 8.569 1.00 0.00 N ATOM 1239 CA ASN A 77 7.280 5.444 8.667 1.00 0.00 C ATOM 1240 C ASN A 77 8.201 4.668 7.722 1.00 0.00 C ATOM 1241 O ASN A 77 8.068 3.474 7.552 1.00 0.00 O ATOM 1242 CB ASN A 77 7.685 5.218 10.125 1.00 0.00 C ATOM 1243 CG ASN A 77 7.087 6.323 10.998 1.00 0.00 C ATOM 1244 OD1 ASN A 77 7.764 7.269 11.349 1.00 0.00 O ATOM 1245 ND2 ASN A 77 5.837 6.243 11.366 1.00 0.00 N ATOM 0 H ASN A 77 5.512 4.507 9.417 1.00 0.00 H new ATOM 0 HA ASN A 77 7.355 6.494 8.383 1.00 0.00 H new ATOM 0 HB2 ASN A 77 7.335 4.243 10.464 1.00 0.00 H new ATOM 0 HB3 ASN A 77 8.771 5.216 10.216 1.00 0.00 H new ATOM 0 HD21 ASN A 77 5.429 6.975 11.948 1.00 0.00 H new ATOM 0 HD22 ASN A 77 5.268 5.449 11.071 1.00 0.00 H new ATOM 1252 N GLY A 78 9.131 5.340 7.103 1.00 0.00 N ATOM 1253 CA GLY A 78 10.060 4.641 6.172 1.00 0.00 C ATOM 1254 C GLY A 78 9.598 4.855 4.731 1.00 0.00 C ATOM 1255 O GLY A 78 8.418 4.867 4.444 1.00 0.00 O ATOM 0 H GLY A 78 9.288 6.343 7.201 1.00 0.00 H new ATOM 0 HA2 GLY A 78 11.074 5.021 6.300 1.00 0.00 H new ATOM 0 HA3 GLY A 78 10.088 3.576 6.401 1.00 0.00 H new ATOM 1259 N SER A 79 10.518 5.025 3.821 1.00 0.00 N ATOM 1260 CA SER A 79 10.125 5.236 2.400 1.00 0.00 C ATOM 1261 C SER A 79 9.802 3.896 1.740 1.00 0.00 C ATOM 1262 O SER A 79 10.581 2.965 1.779 1.00 0.00 O ATOM 1263 CB SER A 79 11.338 5.877 1.738 1.00 0.00 C ATOM 1264 OG SER A 79 12.208 4.859 1.261 1.00 0.00 O ATOM 0 H SER A 79 11.522 5.027 4.000 1.00 0.00 H new ATOM 0 HA SER A 79 9.237 5.861 2.308 1.00 0.00 H new ATOM 0 HB2 SER A 79 11.021 6.516 0.914 1.00 0.00 H new ATOM 0 HB3 SER A 79 11.862 6.514 2.451 1.00 0.00 H new ATOM 0 HG SER A 79 11.980 4.007 1.688 1.00 0.00 H new ATOM 1270 N HIS A 80 8.652 3.794 1.138 1.00 0.00 N ATOM 1271 CA HIS A 80 8.269 2.514 0.477 1.00 0.00 C ATOM 1272 C HIS A 80 7.512 2.791 -0.824 1.00 0.00 C ATOM 1273 O HIS A 80 6.704 3.696 -0.904 1.00 0.00 O ATOM 1274 CB HIS A 80 7.365 1.810 1.490 1.00 0.00 C ATOM 1275 CG HIS A 80 8.051 1.777 2.828 1.00 0.00 C ATOM 1276 ND1 HIS A 80 9.198 1.031 3.048 1.00 0.00 N ATOM 1277 CD2 HIS A 80 7.772 2.396 4.022 1.00 0.00 C ATOM 1278 CE1 HIS A 80 9.564 1.219 4.329 1.00 0.00 C ATOM 1279 NE2 HIS A 80 8.729 2.042 4.969 1.00 0.00 N ATOM 0 H HIS A 80 7.960 4.540 1.074 1.00 0.00 H new ATOM 0 HA HIS A 80 9.135 1.909 0.210 1.00 0.00 H new ATOM 0 HB2 HIS A 80 6.412 2.333 1.570 1.00 0.00 H new ATOM 0 HB3 HIS A 80 7.145 0.796 1.156 1.00 0.00 H new ATOM 0 HD1 HIS A 80 9.677 0.446 2.364 1.00 0.00 H new ATOM 0 HD2 HIS A 80 6.937 3.057 4.199 1.00 0.00 H new ATOM 0 HE1 HIS A 80 10.429 0.760 4.785 1.00 0.00 H new ATOM 1287 N GLU A 81 7.762 2.016 -1.843 1.00 0.00 N ATOM 1288 CA GLU A 81 7.051 2.233 -3.135 1.00 0.00 C ATOM 1289 C GLU A 81 5.962 1.172 -3.316 1.00 0.00 C ATOM 1290 O GLU A 81 6.080 0.058 -2.844 1.00 0.00 O ATOM 1291 CB GLU A 81 8.134 2.102 -4.211 1.00 0.00 C ATOM 1292 CG GLU A 81 7.532 1.524 -5.494 1.00 0.00 C ATOM 1293 CD GLU A 81 6.458 2.473 -6.029 1.00 0.00 C ATOM 1294 OE1 GLU A 81 6.274 3.522 -5.435 1.00 0.00 O ATOM 1295 OE2 GLU A 81 5.840 2.134 -7.026 1.00 0.00 O ATOM 0 H GLU A 81 8.427 1.243 -1.837 1.00 0.00 H new ATOM 0 HA GLU A 81 6.555 3.202 -3.184 1.00 0.00 H new ATOM 0 HB2 GLU A 81 8.576 3.078 -4.414 1.00 0.00 H new ATOM 0 HB3 GLU A 81 8.937 1.457 -3.854 1.00 0.00 H new ATOM 0 HG2 GLU A 81 8.312 1.382 -6.242 1.00 0.00 H new ATOM 0 HG3 GLU A 81 7.099 0.544 -5.295 1.00 0.00 H new ATOM 1302 N ALA A 82 4.901 1.512 -3.994 1.00 0.00 N ATOM 1303 CA ALA A 82 3.800 0.529 -4.204 1.00 0.00 C ATOM 1304 C ALA A 82 4.353 -0.778 -4.781 1.00 0.00 C ATOM 1305 O ALA A 82 3.987 -1.856 -4.359 1.00 0.00 O ATOM 1306 CB ALA A 82 2.868 1.204 -5.207 1.00 0.00 C ATOM 0 H ALA A 82 4.748 2.430 -4.413 1.00 0.00 H new ATOM 0 HA ALA A 82 3.291 0.271 -3.275 1.00 0.00 H new ATOM 0 HB1 ALA A 82 2.025 0.547 -5.420 1.00 0.00 H new ATOM 0 HB2 ALA A 82 2.501 2.141 -4.789 1.00 0.00 H new ATOM 0 HB3 ALA A 82 3.412 1.407 -6.130 1.00 0.00 H new ATOM 1312 N ASN A 83 5.229 -0.689 -5.742 1.00 0.00 N ATOM 1313 CA ASN A 83 5.803 -1.927 -6.344 1.00 0.00 C ATOM 1314 C ASN A 83 6.614 -2.697 -5.299 1.00 0.00 C ATOM 1315 O ASN A 83 6.668 -3.911 -5.311 1.00 0.00 O ATOM 1316 CB ASN A 83 6.710 -1.438 -7.474 1.00 0.00 C ATOM 1317 CG ASN A 83 6.281 -2.088 -8.791 1.00 0.00 C ATOM 1318 OD1 ASN A 83 5.949 -3.257 -8.825 1.00 0.00 O ATOM 1319 ND2 ASN A 83 6.274 -1.375 -9.884 1.00 0.00 N ATOM 0 H ASN A 83 5.573 0.186 -6.137 1.00 0.00 H new ATOM 0 HA ASN A 83 5.030 -2.604 -6.708 1.00 0.00 H new ATOM 0 HB2 ASN A 83 6.653 -0.353 -7.556 1.00 0.00 H new ATOM 0 HB3 ASN A 83 7.748 -1.687 -7.255 1.00 0.00 H new ATOM 0 HD21 ASN A 83 5.990 -1.798 -10.767 1.00 0.00 H new ATOM 0 HD22 ASN A 83 6.553 -0.394 -9.855 1.00 0.00 H new ATOM 1326 N LYS A 84 7.244 -1.999 -4.398 1.00 0.00 N ATOM 1327 CA LYS A 84 8.055 -2.685 -3.352 1.00 0.00 C ATOM 1328 C LYS A 84 7.145 -3.470 -2.403 1.00 0.00 C ATOM 1329 O LYS A 84 7.459 -4.572 -1.998 1.00 0.00 O ATOM 1330 CB LYS A 84 8.767 -1.559 -2.602 1.00 0.00 C ATOM 1331 CG LYS A 84 10.237 -1.931 -2.397 1.00 0.00 C ATOM 1332 CD LYS A 84 10.456 -2.370 -0.949 1.00 0.00 C ATOM 1333 CE LYS A 84 10.325 -1.159 -0.022 1.00 0.00 C ATOM 1334 NZ LYS A 84 11.668 -0.516 -0.037 1.00 0.00 N ATOM 0 H LYS A 84 7.233 -0.981 -4.339 1.00 0.00 H new ATOM 0 HA LYS A 84 8.758 -3.400 -3.779 1.00 0.00 H new ATOM 0 HB2 LYS A 84 8.692 -0.629 -3.165 1.00 0.00 H new ATOM 0 HB3 LYS A 84 8.286 -1.389 -1.639 1.00 0.00 H new ATOM 0 HG2 LYS A 84 10.518 -2.734 -3.078 1.00 0.00 H new ATOM 0 HG3 LYS A 84 10.875 -1.078 -2.630 1.00 0.00 H new ATOM 0 HD2 LYS A 84 9.726 -3.132 -0.675 1.00 0.00 H new ATOM 0 HD3 LYS A 84 11.443 -2.820 -0.840 1.00 0.00 H new ATOM 0 HE2 LYS A 84 9.555 -0.473 -0.375 1.00 0.00 H new ATOM 0 HE3 LYS A 84 10.044 -1.462 0.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 11.560 0.515 0.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 12.231 -0.870 0.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 12.152 -0.743 -0.929 1.00 0.00 H new ATOM 1348 N LEU A 85 6.020 -2.913 -2.042 1.00 0.00 N ATOM 1349 CA LEU A 85 5.099 -3.635 -1.118 1.00 0.00 C ATOM 1350 C LEU A 85 4.652 -4.955 -1.749 1.00 0.00 C ATOM 1351 O LEU A 85 4.646 -5.989 -1.111 1.00 0.00 O ATOM 1352 CB LEU A 85 3.904 -2.696 -0.940 1.00 0.00 C ATOM 1353 CG LEU A 85 4.213 -1.661 0.144 1.00 0.00 C ATOM 1354 CD1 LEU A 85 5.690 -1.266 0.079 1.00 0.00 C ATOM 1355 CD2 LEU A 85 3.347 -0.420 -0.079 1.00 0.00 C ATOM 0 H LEU A 85 5.700 -1.993 -2.346 1.00 0.00 H new ATOM 0 HA LEU A 85 5.572 -3.879 -0.167 1.00 0.00 H new ATOM 0 HB2 LEU A 85 3.681 -2.194 -1.882 1.00 0.00 H new ATOM 0 HB3 LEU A 85 3.018 -3.269 -0.667 1.00 0.00 H new ATOM 0 HG LEU A 85 3.998 -2.090 1.123 1.00 0.00 H new ATOM 0 HD11 LEU A 85 5.904 -0.529 0.853 1.00 0.00 H new ATOM 0 HD12 LEU A 85 6.310 -2.149 0.237 1.00 0.00 H new ATOM 0 HD13 LEU A 85 5.910 -0.839 -0.899 1.00 0.00 H new ATOM 0 HD21 LEU A 85 3.565 0.319 0.692 1.00 0.00 H new ATOM 0 HD22 LEU A 85 3.564 0.004 -1.060 1.00 0.00 H new ATOM 0 HD23 LEU A 85 2.294 -0.697 -0.028 1.00 0.00 H new ATOM 1367 N GLN A 86 4.283 -4.928 -3.000 1.00 0.00 N ATOM 1368 CA GLN A 86 3.844 -6.181 -3.676 1.00 0.00 C ATOM 1369 C GLN A 86 5.037 -7.121 -3.864 1.00 0.00 C ATOM 1370 O GLN A 86 4.967 -8.299 -3.573 1.00 0.00 O ATOM 1371 CB GLN A 86 3.296 -5.731 -5.030 1.00 0.00 C ATOM 1372 CG GLN A 86 2.000 -6.486 -5.333 1.00 0.00 C ATOM 1373 CD GLN A 86 0.968 -5.518 -5.912 1.00 0.00 C ATOM 1374 OE1 GLN A 86 1.200 -4.904 -6.936 1.00 0.00 O ATOM 1375 NE2 GLN A 86 -0.171 -5.352 -5.298 1.00 0.00 N ATOM 0 H GLN A 86 4.267 -4.092 -3.584 1.00 0.00 H new ATOM 0 HA GLN A 86 3.097 -6.725 -3.097 1.00 0.00 H new ATOM 0 HB2 GLN A 86 3.110 -4.657 -5.020 1.00 0.00 H new ATOM 0 HB3 GLN A 86 4.031 -5.920 -5.813 1.00 0.00 H new ATOM 0 HG2 GLN A 86 2.194 -7.293 -6.040 1.00 0.00 H new ATOM 0 HG3 GLN A 86 1.613 -6.945 -4.423 1.00 0.00 H new ATOM 0 HE21 GLN A 86 -0.367 -5.866 -4.439 1.00 0.00 H new ATOM 0 HE22 GLN A 86 -0.865 -4.708 -5.677 1.00 0.00 H new ATOM 1384 N ASP A 87 6.132 -6.607 -4.354 1.00 0.00 N ATOM 1385 CA ASP A 87 7.333 -7.464 -4.570 1.00 0.00 C ATOM 1386 C ASP A 87 7.933 -7.896 -3.229 1.00 0.00 C ATOM 1387 O ASP A 87 8.260 -9.049 -3.029 1.00 0.00 O ATOM 1388 CB ASP A 87 8.317 -6.578 -5.335 1.00 0.00 C ATOM 1389 CG ASP A 87 9.470 -7.435 -5.862 1.00 0.00 C ATOM 1390 OD1 ASP A 87 9.733 -8.468 -5.270 1.00 0.00 O ATOM 1391 OD2 ASP A 87 10.069 -7.042 -6.850 1.00 0.00 O ATOM 0 H ASP A 87 6.247 -5.628 -4.615 1.00 0.00 H new ATOM 0 HA ASP A 87 7.092 -8.377 -5.115 1.00 0.00 H new ATOM 0 HB2 ASP A 87 7.810 -6.083 -6.163 1.00 0.00 H new ATOM 0 HB3 ASP A 87 8.701 -5.794 -4.682 1.00 0.00 H new