USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 423 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 75 CYS SG : rot 166:sc= 0.611 USER MOD Set 1.2: A 77 HIS : no HD1:sc= -4.36! K(o=-3.7!,f=-2.3) USER MOD Set 1.3: A 94 CYS SG : rot 130:sc=-0.00279 USER MOD Set 2.1: A 48 HIS : no HD1:sc= -0.307 X(o=-0.31,f=-0.6) USER MOD Set 2.2: A 50 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 42 CYS SG : rot 30:sc= 1.61 USER MOD Set 3.2: A 45 CYS SG : rot -61:sc= -2.69! USER MOD Set 3.3: A 53 CYS SG : rot -61:sc= 1.19 USER MOD Set 3.4: A 56 CYS SG : rot -107:sc= -3.33! USER MOD Set 3.5: A 68 CYS SG : rot 147:sc= 0.623 USER MOD Set 3.6: A 80 HIS : no HD1:sc= 0.557 K(o=-3,f=-7) USER MOD Set 3.7: A 82 HIS : no HE2:sc= -0.458 K(o=-3,f=-3.9) USER MOD Set 3.8: A 83 CYS SG : rot -165:sc= -0.471 USER MOD Single : A 41 ASN : amide:sc= -0.0158 X(o=-0.016,f=0) USER MOD Single : A 47 ASN : amide:sc= -1.11! K(o=-1.1!,f=1) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0.167 USER MOD Single : A 76 ASN : amide:sc= -0.205 K(o=-0.2,f=-0.97) USER MOD Single : A 85 SER OG : rot 84:sc= 1.3 USER MOD Single : A 89 LYS NZ :NH3+ -161:sc= -0.0782 (180deg=-0.405) USER MOD Single : A 90 THR OG1 : rot -23:sc= 0.185 USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 98 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 104 GLN : amide:sc= -0.283 X(o=-0.28,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 436 N ASP A 40 1.359 -5.116 -6.792 1.00 31.41 N ATOM 437 CA ASP A 40 -0.039 -5.110 -7.162 1.00 41.41 C ATOM 438 C ASP A 40 -0.866 -4.689 -5.970 1.00 22.55 C ATOM 439 O ASP A 40 -2.096 -4.612 -6.034 1.00 24.34 O ATOM 440 CB ASP A 40 -0.508 -6.463 -7.677 1.00 2.10 C ATOM 441 CG ASP A 40 -0.158 -6.699 -9.131 1.00 62.15 C ATOM 442 OD1 ASP A 40 0.975 -7.150 -9.434 1.00 64.24 O ATOM 443 OD2 ASP A 40 -1.016 -6.422 -9.999 1.00 1.31 O ATOM 0 HA ASP A 40 -0.167 -4.400 -7.979 1.00 41.41 H new ATOM 0 HB2 ASP A 40 -0.062 -7.251 -7.070 1.00 2.10 H new ATOM 0 HB3 ASP A 40 -1.588 -6.538 -7.553 1.00 2.10 H new ATOM 448 N ASN A 41 -0.185 -4.449 -4.873 1.00 14.35 N ATOM 449 CA ASN A 41 -0.802 -3.900 -3.699 1.00 54.41 C ATOM 450 C ASN A 41 -0.033 -2.698 -3.229 1.00 51.12 C ATOM 451 O ASN A 41 1.194 -2.656 -3.323 1.00 1.33 O ATOM 452 CB ASN A 41 -0.912 -4.924 -2.570 1.00 50.22 C ATOM 453 CG ASN A 41 -1.960 -5.986 -2.840 1.00 52.54 C ATOM 454 OD1 ASN A 41 -1.667 -7.037 -3.411 1.00 54.11 O ATOM 455 ND2 ASN A 41 -3.186 -5.712 -2.437 1.00 41.41 N ATOM 0 H ASN A 41 0.814 -4.631 -4.775 1.00 14.35 H new ATOM 0 HA ASN A 41 -1.816 -3.606 -3.971 1.00 54.41 H new ATOM 0 HB2 ASN A 41 0.056 -5.404 -2.425 1.00 50.22 H new ATOM 0 HB3 ASN A 41 -1.155 -4.409 -1.641 1.00 50.22 H new ATOM 0 HD21 ASN A 41 -3.937 -6.384 -2.595 1.00 41.41 H new ATOM 0 HD22 ASN A 41 -3.383 -4.828 -1.968 1.00 41.41 H new ATOM 462 N CYS A 42 -0.753 -1.722 -2.733 1.00 52.44 N ATOM 463 CA CYS A 42 -0.144 -0.559 -2.151 1.00 2.41 C ATOM 464 C CYS A 42 0.313 -0.951 -0.781 1.00 44.25 C ATOM 465 O CYS A 42 -0.502 -1.267 0.048 1.00 42.20 O ATOM 466 CB CYS A 42 -1.180 0.561 -2.029 1.00 11.05 C ATOM 467 SG CYS A 42 -0.510 2.180 -1.499 1.00 22.02 S ATOM 0 H CYS A 42 -1.773 -1.714 -2.723 1.00 52.44 H new ATOM 0 HA CYS A 42 0.684 -0.205 -2.765 1.00 2.41 H new ATOM 0 HB2 CYS A 42 -1.672 0.687 -2.993 1.00 11.05 H new ATOM 0 HB3 CYS A 42 -1.946 0.251 -1.318 1.00 11.05 H new ATOM 0 HG CYS A 42 0.719 2.296 -1.908 1.00 22.02 H new ATOM 472 N ALA A 43 1.594 -0.938 -0.551 1.00 60.41 N ATOM 473 CA ALA A 43 2.132 -1.399 0.715 1.00 1.32 C ATOM 474 C ALA A 43 1.754 -0.458 1.826 1.00 33.15 C ATOM 475 O ALA A 43 1.491 -0.870 2.950 1.00 43.30 O ATOM 476 CB ALA A 43 3.632 -1.544 0.626 1.00 4.13 C ATOM 0 H ALA A 43 2.294 -0.614 -1.219 1.00 60.41 H new ATOM 0 HA ALA A 43 1.704 -2.376 0.938 1.00 1.32 H new ATOM 0 HB1 ALA A 43 4.021 -1.891 1.583 1.00 4.13 H new ATOM 0 HB2 ALA A 43 3.882 -2.267 -0.151 1.00 4.13 H new ATOM 0 HB3 ALA A 43 4.077 -0.580 0.381 1.00 4.13 H new ATOM 482 N ILE A 44 1.693 0.807 1.470 1.00 14.34 N ATOM 483 CA ILE A 44 1.609 1.900 2.410 1.00 24.42 C ATOM 484 C ILE A 44 0.306 1.841 3.211 1.00 12.21 C ATOM 485 O ILE A 44 0.295 2.000 4.431 1.00 21.31 O ATOM 486 CB ILE A 44 1.715 3.217 1.641 1.00 35.23 C ATOM 487 CG1 ILE A 44 3.003 3.180 0.818 1.00 32.31 C ATOM 488 CG2 ILE A 44 1.722 4.409 2.594 1.00 12.25 C ATOM 489 CD1 ILE A 44 3.209 4.370 -0.075 1.00 21.02 C ATOM 0 H ILE A 44 1.701 1.109 0.496 1.00 14.34 H new ATOM 0 HA ILE A 44 2.429 1.825 3.124 1.00 24.42 H new ATOM 0 HB ILE A 44 0.851 3.333 0.987 1.00 35.23 H new ATOM 0 HG12 ILE A 44 3.851 3.102 1.498 1.00 32.31 H new ATOM 0 HG13 ILE A 44 3.001 2.278 0.205 1.00 32.31 H new ATOM 0 HG21 ILE A 44 1.798 5.333 2.021 1.00 12.25 H new ATOM 0 HG22 ILE A 44 0.799 4.417 3.174 1.00 12.25 H new ATOM 0 HG23 ILE A 44 2.574 4.330 3.269 1.00 12.25 H new ATOM 0 HD11 ILE A 44 4.146 4.258 -0.620 1.00 21.02 H new ATOM 0 HD12 ILE A 44 2.384 4.440 -0.783 1.00 21.02 H new ATOM 0 HD13 ILE A 44 3.247 5.276 0.529 1.00 21.02 H new ATOM 501 N CYS A 45 -0.785 1.596 2.515 1.00 70.12 N ATOM 502 CA CYS A 45 -2.071 1.423 3.168 1.00 30.14 C ATOM 503 C CYS A 45 -2.365 -0.064 3.305 1.00 22.52 C ATOM 504 O CYS A 45 -3.128 -0.499 4.171 1.00 3.22 O ATOM 505 CB CYS A 45 -3.157 2.104 2.327 1.00 73.01 C ATOM 506 SG CYS A 45 -3.212 1.552 0.594 1.00 23.10 S ATOM 0 H CYS A 45 -0.810 1.512 1.499 1.00 70.12 H new ATOM 0 HA CYS A 45 -2.053 1.875 4.160 1.00 30.14 H new ATOM 0 HB2 CYS A 45 -4.127 1.918 2.787 1.00 73.01 H new ATOM 0 HB3 CYS A 45 -2.995 3.182 2.349 1.00 73.01 H new ATOM 0 HG CYS A 45 -2.083 1.832 0.013 1.00 23.10 H new ATOM 511 N ARG A 46 -1.729 -0.819 2.430 1.00 13.40 N ATOM 512 CA ARG A 46 -1.898 -2.248 2.269 1.00 52.45 C ATOM 513 C ARG A 46 -3.263 -2.544 1.689 1.00 72.44 C ATOM 514 O ARG A 46 -4.085 -3.279 2.249 1.00 12.01 O ATOM 515 CB ARG A 46 -1.538 -3.073 3.510 1.00 45.02 C ATOM 516 CG ARG A 46 -1.583 -4.576 3.257 1.00 13.12 C ATOM 517 CD ARG A 46 -1.015 -5.385 4.408 1.00 1.12 C ATOM 518 NE ARG A 46 -1.758 -5.204 5.649 1.00 52.34 N ATOM 519 CZ ARG A 46 -1.603 -5.962 6.740 1.00 33.12 C ATOM 520 NH1 ARG A 46 -0.828 -7.049 6.704 1.00 34.25 N ATOM 521 NH2 ARG A 46 -2.260 -5.654 7.845 1.00 55.54 N ATOM 0 H ARG A 46 -1.046 -0.431 1.780 1.00 13.40 H new ATOM 0 HA ARG A 46 -1.157 -2.589 1.546 1.00 52.45 H new ATOM 0 HB2 ARG A 46 -0.539 -2.796 3.847 1.00 45.02 H new ATOM 0 HB3 ARG A 46 -2.227 -2.825 4.317 1.00 45.02 H new ATOM 0 HG2 ARG A 46 -2.615 -4.879 3.081 1.00 13.12 H new ATOM 0 HG3 ARG A 46 -1.025 -4.804 2.349 1.00 13.12 H new ATOM 0 HD2 ARG A 46 -1.018 -6.441 4.139 1.00 1.12 H new ATOM 0 HD3 ARG A 46 0.025 -5.100 4.568 1.00 1.12 H new ATOM 0 HE ARG A 46 -2.442 -4.448 5.688 1.00 52.34 H new ATOM 0 HH11 ARG A 46 -0.350 -7.306 5.841 1.00 34.25 H new ATOM 0 HH12 ARG A 46 -0.714 -7.622 7.540 1.00 34.25 H new ATOM 0 HH21 ARG A 46 -2.879 -4.844 7.861 1.00 55.54 H new ATOM 0 HH22 ARG A 46 -2.148 -6.227 8.682 1.00 55.54 H new ATOM 535 N ASN A 47 -3.516 -1.875 0.585 1.00 74.20 N ATOM 536 CA ASN A 47 -4.709 -2.056 -0.207 1.00 34.42 C ATOM 537 C ASN A 47 -4.339 -2.475 -1.617 1.00 62.31 C ATOM 538 O ASN A 47 -3.173 -2.724 -1.898 1.00 13.21 O ATOM 539 CB ASN A 47 -5.535 -0.778 -0.217 1.00 12.30 C ATOM 540 CG ASN A 47 -6.567 -0.722 0.894 1.00 54.24 C ATOM 541 OD1 ASN A 47 -7.639 -0.158 0.726 1.00 43.04 O ATOM 542 ND2 ASN A 47 -6.251 -1.301 2.034 1.00 42.32 N ATOM 0 H ASN A 47 -2.881 -1.173 0.206 1.00 74.20 H new ATOM 0 HA ASN A 47 -5.314 -2.846 0.237 1.00 34.42 H new ATOM 0 HB2 ASN A 47 -4.867 0.079 -0.127 1.00 12.30 H new ATOM 0 HB3 ASN A 47 -6.041 -0.688 -1.178 1.00 12.30 H new ATOM 0 HD21 ASN A 47 -6.910 -1.288 2.812 1.00 42.32 H new ATOM 0 HD22 ASN A 47 -5.347 -1.762 2.138 1.00 42.32 H new ATOM 549 N HIS A 48 -5.310 -2.559 -2.509 1.00 64.12 N ATOM 550 CA HIS A 48 -5.034 -3.023 -3.870 1.00 2.44 C ATOM 551 C HIS A 48 -4.358 -1.916 -4.703 1.00 51.34 C ATOM 552 O HIS A 48 -4.504 -0.734 -4.388 1.00 61.04 O ATOM 553 CB HIS A 48 -6.311 -3.539 -4.544 1.00 52.32 C ATOM 554 CG HIS A 48 -6.068 -4.143 -5.889 1.00 21.20 C ATOM 555 ND1 HIS A 48 -6.608 -3.644 -7.050 1.00 25.31 N ATOM 556 CD2 HIS A 48 -5.308 -5.199 -6.252 1.00 53.42 C ATOM 557 CE1 HIS A 48 -6.202 -4.381 -8.069 1.00 63.34 C ATOM 558 NE2 HIS A 48 -5.409 -5.316 -7.611 1.00 62.02 N ATOM 0 H HIS A 48 -6.284 -2.318 -2.327 1.00 64.12 H new ATOM 0 HA HIS A 48 -4.337 -3.859 -3.810 1.00 2.44 H new ATOM 0 HB2 HIS A 48 -6.779 -4.283 -3.899 1.00 52.32 H new ATOM 0 HB3 HIS A 48 -7.018 -2.715 -4.646 1.00 52.32 H new ATOM 0 HD2 HIS A 48 -4.730 -5.831 -5.594 1.00 53.42 H new ATOM 0 HE1 HIS A 48 -6.478 -4.236 -9.103 1.00 63.34 H new ATOM 0 HE2 HIS A 48 -4.940 -6.022 -8.179 1.00 62.02 H new ATOM 566 N ILE A 49 -3.617 -2.306 -5.757 1.00 10.24 N ATOM 567 CA ILE A 49 -2.863 -1.352 -6.569 1.00 25.23 C ATOM 568 C ILE A 49 -3.740 -0.280 -7.201 1.00 34.44 C ATOM 569 O ILE A 49 -3.458 0.908 -7.060 1.00 43.34 O ATOM 570 CB ILE A 49 -1.996 -2.046 -7.665 1.00 50.24 C ATOM 571 CG1 ILE A 49 -1.162 -1.021 -8.419 1.00 23.43 C ATOM 572 CG2 ILE A 49 -2.829 -2.882 -8.620 1.00 43.40 C ATOM 573 CD1 ILE A 49 -0.221 -0.288 -7.515 1.00 3.12 C ATOM 0 H ILE A 49 -3.529 -3.276 -6.060 1.00 10.24 H new ATOM 0 HA ILE A 49 -2.192 -0.860 -5.865 1.00 25.23 H new ATOM 0 HB ILE A 49 -1.322 -2.734 -7.154 1.00 50.24 H new ATOM 0 HG12 ILE A 49 -0.595 -1.522 -9.203 1.00 23.43 H new ATOM 0 HG13 ILE A 49 -1.823 -0.307 -8.910 1.00 23.43 H new ATOM 0 HG21 ILE A 49 -2.178 -3.343 -9.363 1.00 43.40 H new ATOM 0 HG22 ILE A 49 -3.351 -3.660 -8.062 1.00 43.40 H new ATOM 0 HG23 ILE A 49 -3.557 -2.244 -9.122 1.00 43.40 H new ATOM 0 HD11 ILE A 49 0.354 0.433 -8.096 1.00 3.12 H new ATOM 0 HD12 ILE A 49 -0.789 0.236 -6.746 1.00 3.12 H new ATOM 0 HD13 ILE A 49 0.458 -0.998 -7.044 1.00 3.12 H new ATOM 585 N MET A 50 -4.813 -0.667 -7.841 1.00 12.21 N ATOM 586 CA MET A 50 -5.715 0.322 -8.326 1.00 30.14 C ATOM 587 C MET A 50 -7.063 0.137 -7.669 1.00 55.22 C ATOM 588 O MET A 50 -7.876 -0.693 -8.078 1.00 11.43 O ATOM 589 CB MET A 50 -5.792 0.412 -9.878 1.00 31.23 C ATOM 590 CG MET A 50 -6.446 -0.755 -10.621 1.00 72.42 C ATOM 591 SD MET A 50 -5.435 -2.240 -10.697 1.00 70.45 S ATOM 592 CE MET A 50 -6.508 -3.317 -11.656 1.00 23.31 C ATOM 0 H MET A 50 -5.072 -1.635 -8.031 1.00 12.21 H new ATOM 0 HA MET A 50 -5.319 1.297 -8.041 1.00 30.14 H new ATOM 0 HB2 MET A 50 -6.335 1.321 -10.136 1.00 31.23 H new ATOM 0 HB3 MET A 50 -4.777 0.527 -10.259 1.00 31.23 H new ATOM 0 HG2 MET A 50 -7.391 -0.997 -10.135 1.00 72.42 H new ATOM 0 HG3 MET A 50 -6.682 -0.438 -11.637 1.00 72.42 H new ATOM 0 HE1 MET A 50 -6.024 -4.284 -11.793 1.00 23.31 H new ATOM 0 HE2 MET A 50 -7.451 -3.455 -11.128 1.00 23.31 H new ATOM 0 HE3 MET A 50 -6.700 -2.866 -12.630 1.00 23.31 H new ATOM 602 N ASP A 51 -7.268 0.865 -6.592 1.00 40.33 N ATOM 603 CA ASP A 51 -8.485 0.771 -5.821 1.00 33.54 C ATOM 604 C ASP A 51 -8.484 1.893 -4.785 1.00 40.42 C ATOM 605 O ASP A 51 -7.536 2.691 -4.737 1.00 74.54 O ATOM 606 CB ASP A 51 -8.555 -0.611 -5.136 1.00 13.51 C ATOM 607 CG ASP A 51 -9.923 -0.950 -4.580 1.00 71.45 C ATOM 608 OD1 ASP A 51 -10.847 -1.198 -5.381 1.00 13.03 O ATOM 609 OD2 ASP A 51 -10.080 -0.986 -3.349 1.00 72.30 O ATOM 0 H ASP A 51 -6.594 1.538 -6.228 1.00 40.33 H new ATOM 0 HA ASP A 51 -9.359 0.875 -6.464 1.00 33.54 H new ATOM 0 HB2 ASP A 51 -8.265 -1.377 -5.855 1.00 13.51 H new ATOM 0 HB3 ASP A 51 -7.826 -0.642 -4.326 1.00 13.51 H new ATOM 614 N LEU A 52 -9.532 1.968 -3.999 1.00 54.23 N ATOM 615 CA LEU A 52 -9.643 2.899 -2.885 1.00 61.34 C ATOM 616 C LEU A 52 -8.715 2.475 -1.744 1.00 5.14 C ATOM 617 O LEU A 52 -8.443 1.285 -1.567 1.00 1.31 O ATOM 618 CB LEU A 52 -11.099 2.921 -2.408 1.00 64.13 C ATOM 619 CG LEU A 52 -12.097 3.591 -3.362 1.00 53.21 C ATOM 620 CD1 LEU A 52 -13.531 3.304 -2.948 1.00 71.40 C ATOM 621 CD2 LEU A 52 -11.874 5.089 -3.377 1.00 2.24 C ATOM 0 H LEU A 52 -10.353 1.373 -4.113 1.00 54.23 H new ATOM 0 HA LEU A 52 -9.347 3.897 -3.208 1.00 61.34 H new ATOM 0 HB2 LEU A 52 -11.422 1.894 -2.235 1.00 64.13 H new ATOM 0 HB3 LEU A 52 -11.141 3.434 -1.447 1.00 64.13 H new ATOM 0 HG LEU A 52 -11.933 3.181 -4.359 1.00 53.21 H new ATOM 0 HD11 LEU A 52 -14.215 3.792 -3.643 1.00 71.40 H new ATOM 0 HD12 LEU A 52 -13.705 2.228 -2.962 1.00 71.40 H new ATOM 0 HD13 LEU A 52 -13.703 3.686 -1.942 1.00 71.40 H new ATOM 0 HD21 LEU A 52 -12.587 5.556 -4.057 1.00 2.24 H new ATOM 0 HD22 LEU A 52 -12.015 5.488 -2.373 1.00 2.24 H new ATOM 0 HD23 LEU A 52 -10.859 5.302 -3.713 1.00 2.24 H new ATOM 633 N CYS A 53 -8.203 3.442 -1.001 1.00 61.32 N ATOM 634 CA CYS A 53 -7.337 3.157 0.136 1.00 63.12 C ATOM 635 C CYS A 53 -8.178 2.886 1.394 1.00 44.33 C ATOM 636 O CYS A 53 -9.419 2.854 1.338 1.00 13.54 O ATOM 637 CB CYS A 53 -6.418 4.354 0.407 1.00 54.21 C ATOM 638 SG CYS A 53 -5.616 5.053 -1.066 1.00 31.23 S ATOM 0 H CYS A 53 -8.371 4.435 -1.164 1.00 61.32 H new ATOM 0 HA CYS A 53 -6.740 2.276 -0.101 1.00 63.12 H new ATOM 0 HB2 CYS A 53 -7.000 5.138 0.892 1.00 54.21 H new ATOM 0 HB3 CYS A 53 -5.645 4.048 1.112 1.00 54.21 H new ATOM 0 HG CYS A 53 -4.860 4.151 -1.618 1.00 31.23 H new ATOM 643 N ILE A 54 -7.470 2.725 2.517 1.00 52.22 N ATOM 644 CA ILE A 54 -8.032 2.481 3.858 1.00 13.23 C ATOM 645 C ILE A 54 -9.291 3.291 4.174 1.00 42.13 C ATOM 646 O ILE A 54 -10.423 2.800 4.043 1.00 53.34 O ATOM 647 CB ILE A 54 -6.962 2.766 4.941 1.00 51.44 C ATOM 648 CG1 ILE A 54 -6.097 3.995 4.546 1.00 70.13 C ATOM 649 CG2 ILE A 54 -6.107 1.543 5.178 1.00 31.44 C ATOM 650 CD1 ILE A 54 -5.021 4.358 5.543 1.00 23.13 C ATOM 0 H ILE A 54 -6.451 2.762 2.521 1.00 52.22 H new ATOM 0 HA ILE A 54 -8.329 1.432 3.863 1.00 13.23 H new ATOM 0 HB ILE A 54 -7.469 3.004 5.876 1.00 51.44 H new ATOM 0 HG12 ILE A 54 -5.628 3.797 3.582 1.00 70.13 H new ATOM 0 HG13 ILE A 54 -6.753 4.855 4.411 1.00 70.13 H new ATOM 0 HG21 ILE A 54 -5.361 1.763 5.942 1.00 31.44 H new ATOM 0 HG22 ILE A 54 -6.736 0.718 5.512 1.00 31.44 H new ATOM 0 HG23 ILE A 54 -5.606 1.264 4.251 1.00 31.44 H new ATOM 0 HD11 ILE A 54 -4.469 5.226 5.183 1.00 23.13 H new ATOM 0 HD12 ILE A 54 -5.479 4.592 6.504 1.00 23.13 H new ATOM 0 HD13 ILE A 54 -4.337 3.518 5.662 1.00 23.13 H new ATOM 662 N GLU A 55 -9.091 4.509 4.601 1.00 60.10 N ATOM 663 CA GLU A 55 -10.162 5.390 4.942 1.00 34.42 C ATOM 664 C GLU A 55 -10.894 5.778 3.714 1.00 55.14 C ATOM 665 O GLU A 55 -12.082 5.901 3.736 1.00 64.13 O ATOM 666 CB GLU A 55 -9.628 6.649 5.573 1.00 0.24 C ATOM 667 CG GLU A 55 -8.793 6.433 6.805 1.00 64.12 C ATOM 668 CD GLU A 55 -8.420 7.752 7.444 1.00 14.54 C ATOM 669 OE1 GLU A 55 -9.314 8.417 8.013 1.00 61.42 O ATOM 670 OE2 GLU A 55 -7.251 8.151 7.370 1.00 54.14 O ATOM 0 H GLU A 55 -8.164 4.918 4.722 1.00 60.10 H new ATOM 0 HA GLU A 55 -10.819 4.872 5.641 1.00 34.42 H new ATOM 0 HB2 GLU A 55 -9.029 7.183 4.835 1.00 0.24 H new ATOM 0 HB3 GLU A 55 -10.468 7.295 5.829 1.00 0.24 H new ATOM 0 HG2 GLU A 55 -9.344 5.821 7.520 1.00 64.12 H new ATOM 0 HG3 GLU A 55 -7.889 5.882 6.544 1.00 64.12 H new ATOM 677 N CYS A 56 -10.156 5.935 2.628 1.00 70.21 N ATOM 678 CA CYS A 56 -10.661 6.567 1.414 1.00 55.55 C ATOM 679 C CYS A 56 -11.980 5.958 0.922 1.00 43.14 C ATOM 680 O CYS A 56 -12.874 6.695 0.501 1.00 2.25 O ATOM 681 CB CYS A 56 -9.602 6.462 0.340 1.00 44.53 C ATOM 682 SG CYS A 56 -8.018 7.207 0.823 1.00 65.31 S ATOM 0 H CYS A 56 -9.186 5.628 2.560 1.00 70.21 H new ATOM 0 HA CYS A 56 -10.877 7.610 1.645 1.00 55.55 H new ATOM 0 HB2 CYS A 56 -9.443 5.411 0.097 1.00 44.53 H new ATOM 0 HB3 CYS A 56 -9.963 6.948 -0.566 1.00 44.53 H new ATOM 0 HG CYS A 56 -7.847 8.322 0.176 1.00 65.31 H new ATOM 687 N GLN A 57 -12.111 4.640 0.977 1.00 23.11 N ATOM 688 CA GLN A 57 -13.389 4.014 0.640 1.00 52.25 C ATOM 689 C GLN A 57 -14.522 4.411 1.608 1.00 54.21 C ATOM 690 O GLN A 57 -15.629 4.763 1.181 1.00 34.54 O ATOM 691 CB GLN A 57 -13.282 2.491 0.532 1.00 12.13 C ATOM 692 CG GLN A 57 -12.656 1.804 1.725 1.00 64.52 C ATOM 693 CD GLN A 57 -13.064 0.349 1.821 1.00 73.12 C ATOM 694 OE1 GLN A 57 -14.040 0.020 2.493 1.00 62.12 O ATOM 695 NE2 GLN A 57 -12.364 -0.520 1.141 1.00 54.31 N ATOM 0 H GLN A 57 -11.369 3.993 1.245 1.00 23.11 H new ATOM 0 HA GLN A 57 -13.650 4.401 -0.345 1.00 52.25 H new ATOM 0 HB2 GLN A 57 -14.281 2.082 0.380 1.00 12.13 H new ATOM 0 HB3 GLN A 57 -12.699 2.246 -0.356 1.00 12.13 H new ATOM 0 HG2 GLN A 57 -11.570 1.872 1.654 1.00 64.52 H new ATOM 0 HG3 GLN A 57 -12.949 2.324 2.637 1.00 64.52 H new ATOM 0 HE21 GLN A 57 -11.560 -0.211 0.594 1.00 54.31 H new ATOM 0 HE22 GLN A 57 -12.622 -1.507 1.157 1.00 54.31 H new ATOM 816 N GLU A 67 -9.605 3.799 -8.631 1.00 2.32 N ATOM 817 CA GLU A 67 -8.326 3.969 -8.024 1.00 44.13 C ATOM 818 C GLU A 67 -8.380 5.272 -7.259 1.00 32.12 C ATOM 819 O GLU A 67 -8.735 6.291 -7.828 1.00 41.25 O ATOM 820 CB GLU A 67 -7.216 4.038 -9.098 1.00 40.15 C ATOM 821 CG GLU A 67 -7.424 5.140 -10.141 1.00 3.23 C ATOM 822 CD GLU A 67 -6.264 5.293 -11.092 1.00 5.12 C ATOM 823 OE1 GLU A 67 -6.257 4.628 -12.143 1.00 45.40 O ATOM 824 OE2 GLU A 67 -5.356 6.107 -10.799 1.00 1.31 O ATOM 0 HA GLU A 67 -8.097 3.129 -7.368 1.00 44.13 H new ATOM 0 HB2 GLU A 67 -6.257 4.196 -8.605 1.00 40.15 H new ATOM 0 HB3 GLU A 67 -7.158 3.076 -9.608 1.00 40.15 H new ATOM 0 HG2 GLU A 67 -8.326 4.923 -10.713 1.00 3.23 H new ATOM 0 HG3 GLU A 67 -7.591 6.087 -9.629 1.00 3.23 H new ATOM 831 N CYS A 68 -8.082 5.237 -5.976 1.00 72.24 N ATOM 832 CA CYS A 68 -7.990 6.476 -5.200 1.00 45.14 C ATOM 833 C CYS A 68 -7.001 7.403 -5.898 1.00 61.34 C ATOM 834 O CYS A 68 -7.259 8.587 -6.072 1.00 0.40 O ATOM 835 CB CYS A 68 -7.520 6.172 -3.764 1.00 50.14 C ATOM 836 SG CYS A 68 -7.282 7.635 -2.691 1.00 70.34 S ATOM 0 H CYS A 68 -7.901 4.384 -5.447 1.00 72.24 H new ATOM 0 HA CYS A 68 -8.968 6.954 -5.139 1.00 45.14 H new ATOM 0 HB2 CYS A 68 -8.248 5.512 -3.293 1.00 50.14 H new ATOM 0 HB3 CYS A 68 -6.579 5.624 -3.816 1.00 50.14 H new ATOM 0 HG CYS A 68 -7.586 7.328 -1.465 1.00 70.34 H new ATOM 841 N THR A 69 -5.880 6.805 -6.280 1.00 63.32 N ATOM 842 CA THR A 69 -4.861 7.335 -7.182 1.00 43.21 C ATOM 843 C THR A 69 -3.720 6.336 -7.218 1.00 44.44 C ATOM 844 O THR A 69 -3.405 5.733 -6.191 1.00 3.10 O ATOM 845 CB THR A 69 -4.275 8.700 -6.759 1.00 14.44 C ATOM 846 OG1 THR A 69 -4.178 8.815 -5.327 1.00 20.43 O ATOM 847 CG2 THR A 69 -5.001 9.891 -7.378 1.00 73.35 C ATOM 0 H THR A 69 -5.641 5.872 -5.945 1.00 63.32 H new ATOM 0 HA THR A 69 -5.344 7.488 -8.147 1.00 43.21 H new ATOM 0 HB THR A 69 -3.263 8.730 -7.164 1.00 14.44 H new ATOM 0 HG1 THR A 69 -3.802 9.690 -5.094 1.00 20.43 H new ATOM 0 HG21 THR A 69 -4.537 10.817 -7.038 1.00 73.35 H new ATOM 0 HG22 THR A 69 -4.938 9.831 -8.465 1.00 73.35 H new ATOM 0 HG23 THR A 69 -6.048 9.877 -7.074 1.00 73.35 H new ATOM 855 N VAL A 70 -3.106 6.147 -8.356 1.00 44.43 N ATOM 856 CA VAL A 70 -1.965 5.256 -8.431 1.00 22.34 C ATOM 857 C VAL A 70 -0.861 5.889 -9.267 1.00 41.12 C ATOM 858 O VAL A 70 -1.134 6.576 -10.250 1.00 10.03 O ATOM 859 CB VAL A 70 -2.349 3.855 -8.992 1.00 14.03 C ATOM 860 CG1 VAL A 70 -2.611 3.904 -10.476 1.00 62.10 C ATOM 861 CG2 VAL A 70 -1.284 2.828 -8.669 1.00 2.11 C ATOM 0 H VAL A 70 -3.368 6.589 -9.237 1.00 44.43 H new ATOM 0 HA VAL A 70 -1.600 5.101 -7.416 1.00 22.34 H new ATOM 0 HB VAL A 70 -3.274 3.552 -8.502 1.00 14.03 H new ATOM 0 HG11 VAL A 70 -2.876 2.908 -10.832 1.00 62.10 H new ATOM 0 HG12 VAL A 70 -3.432 4.592 -10.678 1.00 62.10 H new ATOM 0 HG13 VAL A 70 -1.715 4.247 -10.993 1.00 62.10 H new ATOM 0 HG21 VAL A 70 -1.578 1.859 -9.073 1.00 2.11 H new ATOM 0 HG22 VAL A 70 -0.337 3.134 -9.114 1.00 2.11 H new ATOM 0 HG23 VAL A 70 -1.169 2.751 -7.588 1.00 2.11 H new ATOM 871 N ALA A 71 0.362 5.705 -8.843 1.00 42.23 N ATOM 872 CA ALA A 71 1.499 6.177 -9.592 1.00 74.24 C ATOM 873 C ALA A 71 2.617 5.170 -9.503 1.00 43.12 C ATOM 874 O ALA A 71 2.806 4.514 -8.467 1.00 4.24 O ATOM 875 CB ALA A 71 1.947 7.548 -9.109 1.00 43.24 C ATOM 0 H ALA A 71 0.598 5.227 -7.974 1.00 42.23 H new ATOM 0 HA ALA A 71 1.211 6.287 -10.637 1.00 74.24 H new ATOM 0 HB1 ALA A 71 2.806 7.877 -9.693 1.00 43.24 H new ATOM 0 HB2 ALA A 71 1.131 8.261 -9.230 1.00 43.24 H new ATOM 0 HB3 ALA A 71 2.225 7.490 -8.057 1.00 43.24 H new ATOM 881 N TRP A 72 3.346 5.036 -10.578 1.00 34.34 N ATOM 882 CA TRP A 72 4.368 4.051 -10.670 1.00 11.12 C ATOM 883 C TRP A 72 5.691 4.665 -10.270 1.00 73.13 C ATOM 884 O TRP A 72 5.913 5.869 -10.464 1.00 30.52 O ATOM 885 CB TRP A 72 4.475 3.528 -12.102 1.00 12.32 C ATOM 886 CG TRP A 72 3.156 3.234 -12.774 1.00 21.25 C ATOM 887 CD1 TRP A 72 2.709 3.762 -13.948 1.00 21.54 C ATOM 888 CD2 TRP A 72 2.111 2.378 -12.304 1.00 43.33 C ATOM 889 NE1 TRP A 72 1.469 3.268 -14.247 1.00 15.34 N ATOM 890 CE2 TRP A 72 1.077 2.419 -13.253 1.00 32.31 C ATOM 891 CE3 TRP A 72 1.956 1.584 -11.186 1.00 14.23 C ATOM 892 CZ2 TRP A 72 -0.096 1.691 -13.104 1.00 32.30 C ATOM 893 CZ3 TRP A 72 0.788 0.858 -11.039 1.00 53.02 C ATOM 894 CH2 TRP A 72 -0.222 0.918 -11.995 1.00 64.54 C ATOM 0 H TRP A 72 3.241 5.613 -11.413 1.00 34.34 H new ATOM 0 HA TRP A 72 4.120 3.224 -10.005 1.00 11.12 H new ATOM 0 HB2 TRP A 72 5.015 4.261 -12.701 1.00 12.32 H new ATOM 0 HB3 TRP A 72 5.074 2.617 -12.096 1.00 12.32 H new ATOM 0 HD1 TRP A 72 3.255 4.469 -14.555 1.00 21.54 H new ATOM 0 HE1 TRP A 72 0.925 3.497 -15.079 1.00 15.34 H new ATOM 0 HE3 TRP A 72 2.734 1.530 -10.438 1.00 14.23 H new ATOM 0 HZ2 TRP A 72 -0.881 1.738 -13.844 1.00 32.30 H new ATOM 0 HZ3 TRP A 72 0.657 0.234 -10.167 1.00 53.02 H new ATOM 0 HH2 TRP A 72 -1.122 0.339 -11.852 1.00 64.54 H new ATOM 905 N GLY A 73 6.538 3.860 -9.693 1.00 31.13 N ATOM 906 CA GLY A 73 7.853 4.282 -9.349 1.00 21.35 C ATOM 907 C GLY A 73 8.838 3.808 -10.378 1.00 45.02 C ATOM 908 O GLY A 73 8.704 2.690 -10.886 1.00 74.01 O ATOM 0 H GLY A 73 6.329 2.892 -9.450 1.00 31.13 H new ATOM 0 HA2 GLY A 73 7.886 5.369 -9.277 1.00 21.35 H new ATOM 0 HA3 GLY A 73 8.124 3.890 -8.369 1.00 21.35 H new ATOM 912 N VAL A 74 9.828 4.634 -10.676 1.00 25.05 N ATOM 913 CA VAL A 74 10.857 4.302 -11.671 1.00 63.34 C ATOM 914 C VAL A 74 11.664 3.110 -11.176 1.00 52.21 C ATOM 915 O VAL A 74 12.242 2.351 -11.946 1.00 21.00 O ATOM 916 CB VAL A 74 11.813 5.497 -11.894 1.00 31.43 C ATOM 917 CG1 VAL A 74 12.840 5.197 -12.976 1.00 24.03 C ATOM 918 CG2 VAL A 74 11.034 6.750 -12.236 1.00 41.11 C ATOM 0 H VAL A 74 9.948 5.550 -10.243 1.00 25.05 H new ATOM 0 HA VAL A 74 10.365 4.065 -12.614 1.00 63.34 H new ATOM 0 HB VAL A 74 12.351 5.665 -10.961 1.00 31.43 H new ATOM 0 HG11 VAL A 74 13.495 6.059 -13.105 1.00 24.03 H new ATOM 0 HG12 VAL A 74 13.434 4.331 -12.684 1.00 24.03 H new ATOM 0 HG13 VAL A 74 12.328 4.986 -13.915 1.00 24.03 H new ATOM 0 HG21 VAL A 74 11.726 7.578 -12.389 1.00 41.11 H new ATOM 0 HG22 VAL A 74 10.460 6.584 -13.148 1.00 41.11 H new ATOM 0 HG23 VAL A 74 10.355 6.991 -11.418 1.00 41.11 H new ATOM 928 N CYS A 75 11.648 2.941 -9.876 1.00 63.22 N ATOM 929 CA CYS A 75 12.355 1.893 -9.187 1.00 21.34 C ATOM 930 C CYS A 75 11.597 0.555 -9.269 1.00 65.15 C ATOM 931 O CYS A 75 11.779 -0.326 -8.409 1.00 14.31 O ATOM 932 CB CYS A 75 12.466 2.327 -7.749 1.00 64.03 C ATOM 933 SG CYS A 75 10.866 2.863 -7.054 1.00 72.11 S ATOM 0 H CYS A 75 11.124 3.551 -9.249 1.00 63.22 H new ATOM 0 HA CYS A 75 13.333 1.735 -9.642 1.00 21.34 H new ATOM 0 HB2 CYS A 75 12.859 1.503 -7.154 1.00 64.03 H new ATOM 0 HB3 CYS A 75 13.183 3.145 -7.674 1.00 64.03 H new ATOM 0 HG CYS A 75 10.958 2.937 -5.759 1.00 72.11 H new ATOM 938 N ASN A 76 10.746 0.417 -10.300 1.00 41.24 N ATOM 939 CA ASN A 76 9.965 -0.802 -10.559 1.00 74.42 C ATOM 940 C ASN A 76 8.997 -1.038 -9.415 1.00 4.04 C ATOM 941 O ASN A 76 8.758 -2.159 -8.968 1.00 13.20 O ATOM 942 CB ASN A 76 10.902 -2.010 -10.764 1.00 21.14 C ATOM 943 CG ASN A 76 10.183 -3.264 -11.243 1.00 32.23 C ATOM 944 OD1 ASN A 76 9.149 -3.193 -11.910 1.00 74.23 O ATOM 945 ND2 ASN A 76 10.727 -4.421 -10.916 1.00 2.35 N ATOM 0 H ASN A 76 10.580 1.156 -10.983 1.00 41.24 H new ATOM 0 HA ASN A 76 9.389 -0.676 -11.476 1.00 74.42 H new ATOM 0 HB2 ASN A 76 11.672 -1.743 -11.488 1.00 21.14 H new ATOM 0 HB3 ASN A 76 11.410 -2.229 -9.825 1.00 21.14 H new ATOM 0 HD21 ASN A 76 10.291 -5.293 -11.217 1.00 2.35 H new ATOM 0 HD22 ASN A 76 11.584 -4.444 -10.363 1.00 2.35 H new ATOM 952 N HIS A 77 8.426 0.042 -8.952 1.00 64.40 N ATOM 953 CA HIS A 77 7.480 -0.006 -7.878 1.00 52.22 C ATOM 954 C HIS A 77 6.157 0.576 -8.279 1.00 72.20 C ATOM 955 O HIS A 77 6.050 1.263 -9.294 1.00 51.23 O ATOM 956 CB HIS A 77 8.002 0.668 -6.622 1.00 64.10 C ATOM 957 CG HIS A 77 8.860 -0.213 -5.773 1.00 33.23 C ATOM 958 ND1 HIS A 77 9.835 0.272 -4.921 1.00 31.30 N ATOM 959 CD2 HIS A 77 8.840 -1.556 -5.595 1.00 15.01 C ATOM 960 CE1 HIS A 77 10.362 -0.756 -4.264 1.00 51.34 C ATOM 961 NE2 HIS A 77 9.779 -1.857 -4.655 1.00 51.11 N ATOM 0 H HIS A 77 8.606 0.979 -9.312 1.00 64.40 H new ATOM 0 HA HIS A 77 7.331 -1.061 -7.647 1.00 52.22 H new ATOM 0 HB2 HIS A 77 8.575 1.551 -6.907 1.00 64.10 H new ATOM 0 HB3 HIS A 77 7.156 1.015 -6.029 1.00 64.10 H new ATOM 0 HD2 HIS A 77 8.198 -2.259 -6.105 1.00 15.01 H new ATOM 0 HE1 HIS A 77 11.147 -0.691 -3.525 1.00 51.34 H new ATOM 0 HE2 HIS A 77 9.993 -2.793 -4.311 1.00 51.11 H new ATOM 969 N ALA A 78 5.154 0.286 -7.501 1.00 64.45 N ATOM 970 CA ALA A 78 3.847 0.808 -7.726 1.00 43.22 C ATOM 971 C ALA A 78 3.148 0.996 -6.397 1.00 33.12 C ATOM 972 O ALA A 78 3.063 0.063 -5.598 1.00 75.23 O ATOM 973 CB ALA A 78 3.063 -0.140 -8.605 1.00 73.55 C ATOM 0 H ALA A 78 5.226 -0.325 -6.687 1.00 64.45 H new ATOM 0 HA ALA A 78 3.917 1.772 -8.230 1.00 43.22 H new ATOM 0 HB1 ALA A 78 2.064 0.263 -8.775 1.00 73.55 H new ATOM 0 HB2 ALA A 78 3.574 -0.257 -9.561 1.00 73.55 H new ATOM 0 HB3 ALA A 78 2.984 -1.110 -8.114 1.00 73.55 H new ATOM 979 N PHE A 79 2.692 2.193 -6.153 1.00 71.43 N ATOM 980 CA PHE A 79 1.969 2.515 -4.940 1.00 11.44 C ATOM 981 C PHE A 79 0.846 3.458 -5.284 1.00 24.45 C ATOM 982 O PHE A 79 0.775 3.961 -6.410 1.00 52.40 O ATOM 983 CB PHE A 79 2.880 3.178 -3.891 1.00 72.32 C ATOM 984 CG PHE A 79 4.055 2.336 -3.455 1.00 61.01 C ATOM 985 CD1 PHE A 79 3.917 1.333 -2.503 1.00 61.25 C ATOM 986 CD2 PHE A 79 5.300 2.548 -4.017 1.00 74.31 C ATOM 987 CE1 PHE A 79 5.012 0.560 -2.133 1.00 75.24 C ATOM 988 CE2 PHE A 79 6.386 1.789 -3.642 1.00 60.30 C ATOM 989 CZ PHE A 79 6.239 0.797 -2.704 1.00 60.54 C ATOM 0 H PHE A 79 2.809 2.982 -6.789 1.00 71.43 H new ATOM 0 HA PHE A 79 1.585 1.588 -4.513 1.00 11.44 H new ATOM 0 HB2 PHE A 79 3.254 4.118 -4.297 1.00 72.32 H new ATOM 0 HB3 PHE A 79 2.282 3.425 -3.014 1.00 72.32 H new ATOM 0 HD1 PHE A 79 2.954 1.153 -2.048 1.00 61.25 H new ATOM 0 HD2 PHE A 79 5.423 3.321 -4.762 1.00 74.31 H new ATOM 0 HE1 PHE A 79 4.898 -0.224 -1.399 1.00 75.24 H new ATOM 0 HE2 PHE A 79 7.353 1.974 -4.086 1.00 60.30 H new ATOM 0 HZ PHE A 79 7.091 0.201 -2.414 1.00 60.54 H new ATOM 999 N HIS A 80 -0.028 3.705 -4.349 1.00 61.22 N ATOM 1000 CA HIS A 80 -1.042 4.680 -4.577 1.00 72.43 C ATOM 1001 C HIS A 80 -0.397 6.023 -4.542 1.00 55.41 C ATOM 1002 O HIS A 80 0.419 6.271 -3.669 1.00 71.34 O ATOM 1003 CB HIS A 80 -2.113 4.630 -3.500 1.00 32.45 C ATOM 1004 CG HIS A 80 -3.112 3.522 -3.632 1.00 75.22 C ATOM 1005 ND1 HIS A 80 -3.710 2.924 -2.542 1.00 32.32 N ATOM 1006 CD2 HIS A 80 -3.644 2.915 -4.723 1.00 65.44 C ATOM 1007 CE1 HIS A 80 -4.568 2.008 -2.955 1.00 2.11 C ATOM 1008 NE2 HIS A 80 -4.538 1.975 -4.271 1.00 64.41 N ATOM 0 H HIS A 80 -0.055 3.249 -3.437 1.00 61.22 H new ATOM 0 HA HIS A 80 -1.516 4.482 -5.538 1.00 72.43 H new ATOM 0 HB2 HIS A 80 -1.624 4.540 -2.530 1.00 32.45 H new ATOM 0 HB3 HIS A 80 -2.648 5.580 -3.501 1.00 32.45 H new ATOM 0 HD2 HIS A 80 -3.408 3.131 -5.755 1.00 65.44 H new ATOM 0 HE1 HIS A 80 -5.188 1.391 -2.321 1.00 2.11 H new ATOM 0 HE2 HIS A 80 -5.090 1.352 -4.860 1.00 64.41 H new ATOM 1016 N PHE A 81 -0.753 6.885 -5.468 1.00 1.11 N ATOM 1017 CA PHE A 81 -0.192 8.225 -5.491 1.00 72.31 C ATOM 1018 C PHE A 81 -0.500 8.918 -4.182 1.00 53.41 C ATOM 1019 O PHE A 81 0.350 9.592 -3.622 1.00 11.12 O ATOM 1020 CB PHE A 81 -0.705 9.037 -6.668 1.00 4.44 C ATOM 1021 CG PHE A 81 -0.138 10.427 -6.740 1.00 30.12 C ATOM 1022 CD1 PHE A 81 1.151 10.640 -7.197 1.00 41.20 C ATOM 1023 CD2 PHE A 81 -0.894 11.520 -6.345 1.00 1.45 C ATOM 1024 CE1 PHE A 81 1.676 11.913 -7.263 1.00 75.40 C ATOM 1025 CE2 PHE A 81 -0.375 12.795 -6.410 1.00 25.35 C ATOM 1026 CZ PHE A 81 0.910 12.991 -6.873 1.00 14.02 C ATOM 0 H PHE A 81 -1.423 6.688 -6.212 1.00 1.11 H new ATOM 0 HA PHE A 81 0.888 8.143 -5.615 1.00 72.31 H new ATOM 0 HB2 PHE A 81 -0.468 8.510 -7.592 1.00 4.44 H new ATOM 0 HB3 PHE A 81 -1.791 9.101 -6.607 1.00 4.44 H new ATOM 0 HD1 PHE A 81 1.753 9.798 -7.506 1.00 41.20 H new ATOM 0 HD2 PHE A 81 -1.900 11.371 -5.983 1.00 1.45 H new ATOM 0 HE1 PHE A 81 2.684 12.065 -7.619 1.00 75.40 H new ATOM 0 HE2 PHE A 81 -0.973 13.639 -6.099 1.00 25.35 H new ATOM 0 HZ PHE A 81 1.316 13.990 -6.930 1.00 14.02 H new ATOM 1036 N HIS A 82 -1.715 8.736 -3.701 1.00 31.32 N ATOM 1037 CA HIS A 82 -2.127 9.307 -2.422 1.00 22.30 C ATOM 1038 C HIS A 82 -1.203 8.834 -1.298 1.00 51.24 C ATOM 1039 O HIS A 82 -0.659 9.646 -0.552 1.00 61.45 O ATOM 1040 CB HIS A 82 -3.581 8.885 -2.114 1.00 60.34 C ATOM 1041 CG HIS A 82 -4.048 9.185 -0.707 1.00 12.31 C ATOM 1042 ND1 HIS A 82 -4.981 8.405 -0.035 1.00 21.31 N ATOM 1043 CD2 HIS A 82 -3.689 10.163 0.169 1.00 30.00 C ATOM 1044 CE1 HIS A 82 -5.155 8.902 1.192 1.00 2.43 C ATOM 1045 NE2 HIS A 82 -4.387 9.955 1.333 1.00 22.11 N ATOM 0 H HIS A 82 -2.440 8.196 -4.174 1.00 31.32 H new ATOM 0 HA HIS A 82 -2.066 10.393 -2.487 1.00 22.30 H new ATOM 0 HB2 HIS A 82 -4.246 9.387 -2.817 1.00 60.34 H new ATOM 0 HB3 HIS A 82 -3.678 7.814 -2.293 1.00 60.34 H new ATOM 0 HD1 HIS A 82 -5.455 7.587 -0.417 1.00 21.31 H new ATOM 0 HD2 HIS A 82 -2.983 10.959 -0.018 1.00 30.00 H new ATOM 0 HE1 HIS A 82 -5.819 8.502 1.944 1.00 2.43 H new ATOM 1053 N CYS A 83 -1.022 7.540 -1.200 1.00 54.45 N ATOM 1054 CA CYS A 83 -0.254 6.959 -0.136 1.00 22.11 C ATOM 1055 C CYS A 83 1.207 7.302 -0.274 1.00 0.32 C ATOM 1056 O CYS A 83 1.842 7.714 0.698 1.00 42.00 O ATOM 1057 CB CYS A 83 -0.452 5.455 -0.134 1.00 62.41 C ATOM 1058 SG CYS A 83 -2.197 4.957 -0.004 1.00 71.22 S ATOM 0 H CYS A 83 -1.405 6.862 -1.859 1.00 54.45 H new ATOM 0 HA CYS A 83 -0.601 7.369 0.813 1.00 22.11 H new ATOM 0 HB2 CYS A 83 -0.030 5.039 -1.049 1.00 62.41 H new ATOM 0 HB3 CYS A 83 0.104 5.024 0.698 1.00 62.41 H new ATOM 0 HG CYS A 83 -2.267 3.699 0.315 1.00 71.22 H new ATOM 1063 N ILE A 84 1.739 7.165 -1.481 1.00 0.21 N ATOM 1064 CA ILE A 84 3.145 7.429 -1.682 1.00 73.30 C ATOM 1065 C ILE A 84 3.465 8.899 -1.440 1.00 41.04 C ATOM 1066 O ILE A 84 4.476 9.215 -0.860 1.00 22.45 O ATOM 1067 CB ILE A 84 3.680 6.954 -3.063 1.00 2.43 C ATOM 1068 CG1 ILE A 84 5.208 6.999 -3.083 1.00 1.11 C ATOM 1069 CG2 ILE A 84 3.132 7.803 -4.191 1.00 3.00 C ATOM 1070 CD1 ILE A 84 5.876 6.016 -2.141 1.00 23.22 C ATOM 0 H ILE A 84 1.226 6.879 -2.315 1.00 0.21 H new ATOM 0 HA ILE A 84 3.672 6.830 -0.940 1.00 73.30 H new ATOM 0 HB ILE A 84 3.344 5.928 -3.212 1.00 2.43 H new ATOM 0 HG12 ILE A 84 5.552 6.802 -4.098 1.00 1.11 H new ATOM 0 HG13 ILE A 84 5.533 8.007 -2.827 1.00 1.11 H new ATOM 0 HG21 ILE A 84 3.526 7.444 -5.142 1.00 3.00 H new ATOM 0 HG22 ILE A 84 2.044 7.737 -4.201 1.00 3.00 H new ATOM 0 HG23 ILE A 84 3.431 8.841 -4.044 1.00 3.00 H new ATOM 0 HD11 ILE A 84 6.959 6.115 -2.219 1.00 23.22 H new ATOM 0 HD12 ILE A 84 5.565 6.225 -1.117 1.00 23.22 H new ATOM 0 HD13 ILE A 84 5.585 5.000 -2.409 1.00 23.22 H new ATOM 1082 N SER A 85 2.579 9.793 -1.854 1.00 54.31 N ATOM 1083 CA SER A 85 2.802 11.217 -1.657 1.00 21.43 C ATOM 1084 C SER A 85 2.887 11.574 -0.172 1.00 64.33 C ATOM 1085 O SER A 85 3.768 12.330 0.241 1.00 75.03 O ATOM 1086 CB SER A 85 1.725 12.042 -2.352 1.00 54.22 C ATOM 1087 OG SER A 85 1.752 11.829 -3.752 1.00 61.43 O ATOM 0 H SER A 85 1.705 9.560 -2.325 1.00 54.31 H new ATOM 0 HA SER A 85 3.763 11.461 -2.110 1.00 21.43 H new ATOM 0 HB2 SER A 85 0.745 11.774 -1.958 1.00 54.22 H new ATOM 0 HB3 SER A 85 1.876 13.100 -2.138 1.00 54.22 H new ATOM 0 HG SER A 85 1.240 11.022 -3.970 1.00 61.43 H new ATOM 1093 N ARG A 86 1.979 11.010 0.627 1.00 31.45 N ATOM 1094 CA ARG A 86 1.981 11.249 2.068 1.00 75.14 C ATOM 1095 C ARG A 86 3.239 10.629 2.675 1.00 10.43 C ATOM 1096 O ARG A 86 3.895 11.211 3.568 1.00 20.11 O ATOM 1097 CB ARG A 86 0.752 10.618 2.715 1.00 43.33 C ATOM 1098 CG ARG A 86 -0.582 11.120 2.179 1.00 40.04 C ATOM 1099 CD ARG A 86 -0.790 12.612 2.387 1.00 53.14 C ATOM 1100 NE ARG A 86 -2.135 13.021 1.950 1.00 1.04 N ATOM 1101 CZ ARG A 86 -2.429 13.614 0.782 1.00 54.40 C ATOM 1102 NH1 ARG A 86 -1.479 13.918 -0.091 1.00 42.43 N ATOM 1103 NH2 ARG A 86 -3.690 13.929 0.508 1.00 64.41 N ATOM 0 H ARG A 86 1.238 10.389 0.302 1.00 31.45 H new ATOM 0 HA ARG A 86 1.963 12.324 2.249 1.00 75.14 H new ATOM 0 HB2 ARG A 86 0.800 9.538 2.576 1.00 43.33 H new ATOM 0 HB3 ARG A 86 0.789 10.803 3.789 1.00 43.33 H new ATOM 0 HG2 ARG A 86 -0.645 10.896 1.114 1.00 40.04 H new ATOM 0 HG3 ARG A 86 -1.390 10.576 2.668 1.00 40.04 H new ATOM 0 HD2 ARG A 86 -0.655 12.859 3.440 1.00 53.14 H new ATOM 0 HD3 ARG A 86 -0.037 13.169 1.830 1.00 53.14 H new ATOM 0 HE ARG A 86 -2.909 12.838 2.589 1.00 1.04 H new ATOM 0 HH11 ARG A 86 -0.505 13.701 0.119 1.00 42.43 H new ATOM 0 HH12 ARG A 86 -1.722 14.368 -0.973 1.00 42.43 H new ATOM 0 HH21 ARG A 86 -4.426 13.720 1.183 1.00 64.41 H new ATOM 0 HH22 ARG A 86 -3.922 14.380 -0.377 1.00 64.41 H new ATOM 1117 N TRP A 87 3.580 9.457 2.151 1.00 2.02 N ATOM 1118 CA TRP A 87 4.764 8.728 2.541 1.00 45.01 C ATOM 1119 C TRP A 87 5.975 9.601 2.312 1.00 20.34 C ATOM 1120 O TRP A 87 6.786 9.788 3.186 1.00 43.54 O ATOM 1121 CB TRP A 87 4.869 7.476 1.666 1.00 12.12 C ATOM 1122 CG TRP A 87 6.118 6.703 1.840 1.00 13.05 C ATOM 1123 CD1 TRP A 87 7.230 6.758 1.045 1.00 45.30 C ATOM 1124 CD2 TRP A 87 6.386 5.744 2.856 1.00 31.41 C ATOM 1125 NE1 TRP A 87 8.171 5.900 1.530 1.00 14.22 N ATOM 1126 CE2 TRP A 87 7.682 5.268 2.642 1.00 52.22 C ATOM 1127 CE3 TRP A 87 5.657 5.249 3.934 1.00 14.34 C ATOM 1128 CZ2 TRP A 87 8.270 4.311 3.464 1.00 11.02 C ATOM 1129 CZ3 TRP A 87 6.241 4.302 4.752 1.00 62.33 C ATOM 1130 CH2 TRP A 87 7.535 3.844 4.512 1.00 40.13 C ATOM 0 H TRP A 87 3.028 8.986 1.433 1.00 2.02 H new ATOM 0 HA TRP A 87 4.711 8.447 3.593 1.00 45.01 H new ATOM 0 HB2 TRP A 87 4.022 6.825 1.883 1.00 12.12 H new ATOM 0 HB3 TRP A 87 4.784 7.772 0.620 1.00 12.12 H new ATOM 0 HD1 TRP A 87 7.344 7.383 0.171 1.00 45.30 H new ATOM 0 HE1 TRP A 87 9.096 5.752 1.127 1.00 14.22 H new ATOM 0 HE3 TRP A 87 4.654 5.599 4.127 1.00 14.34 H new ATOM 0 HZ2 TRP A 87 9.271 3.952 3.278 1.00 11.02 H new ATOM 0 HZ3 TRP A 87 5.686 3.910 5.591 1.00 62.33 H new ATOM 0 HH2 TRP A 87 7.964 3.103 5.170 1.00 40.13 H new ATOM 1141 N LEU A 88 6.031 10.168 1.136 1.00 2.31 N ATOM 1142 CA LEU A 88 7.106 11.037 0.694 1.00 34.20 C ATOM 1143 C LEU A 88 7.162 12.339 1.456 1.00 2.55 C ATOM 1144 O LEU A 88 8.211 12.990 1.517 1.00 1.05 O ATOM 1145 CB LEU A 88 6.988 11.263 -0.782 1.00 35.35 C ATOM 1146 CG LEU A 88 7.214 10.021 -1.611 1.00 2.35 C ATOM 1147 CD1 LEU A 88 6.843 10.280 -3.031 1.00 31.41 C ATOM 1148 CD2 LEU A 88 8.663 9.565 -1.497 1.00 34.10 C ATOM 0 H LEU A 88 5.307 10.037 0.430 1.00 2.31 H new ATOM 0 HA LEU A 88 8.051 10.536 0.907 1.00 34.20 H new ATOM 0 HB2 LEU A 88 5.996 11.659 -1.001 1.00 35.35 H new ATOM 0 HB3 LEU A 88 7.708 12.024 -1.082 1.00 35.35 H new ATOM 0 HG LEU A 88 6.579 9.220 -1.233 1.00 2.35 H new ATOM 0 HD11 LEU A 88 7.009 9.379 -3.621 1.00 31.41 H new ATOM 0 HD12 LEU A 88 5.791 10.561 -3.087 1.00 31.41 H new ATOM 0 HD13 LEU A 88 7.456 11.090 -3.425 1.00 31.41 H new ATOM 0 HD21 LEU A 88 8.811 8.669 -2.100 1.00 34.10 H new ATOM 0 HD22 LEU A 88 9.322 10.356 -1.855 1.00 34.10 H new ATOM 0 HD23 LEU A 88 8.894 9.344 -0.455 1.00 34.10 H new ATOM 1160 N LYS A 89 6.045 12.742 2.005 1.00 62.52 N ATOM 1161 CA LYS A 89 6.013 13.917 2.833 1.00 1.34 C ATOM 1162 C LYS A 89 6.920 13.722 4.040 1.00 64.34 C ATOM 1163 O LYS A 89 7.614 14.646 4.462 1.00 31.10 O ATOM 1164 CB LYS A 89 4.587 14.252 3.261 1.00 75.03 C ATOM 1165 CG LYS A 89 4.463 15.552 4.038 1.00 11.42 C ATOM 1166 CD LYS A 89 3.016 15.873 4.367 1.00 4.42 C ATOM 1167 CE LYS A 89 2.236 16.291 3.127 1.00 65.13 C ATOM 1168 NZ LYS A 89 2.780 17.531 2.513 1.00 63.41 N ATOM 0 H LYS A 89 5.146 12.273 1.893 1.00 62.52 H new ATOM 0 HA LYS A 89 6.382 14.763 2.253 1.00 1.34 H new ATOM 0 HB2 LYS A 89 3.957 14.310 2.374 1.00 75.03 H new ATOM 0 HB3 LYS A 89 4.202 13.437 3.873 1.00 75.03 H new ATOM 0 HG2 LYS A 89 5.039 15.481 4.961 1.00 11.42 H new ATOM 0 HG3 LYS A 89 4.893 16.367 3.456 1.00 11.42 H new ATOM 0 HD2 LYS A 89 2.543 15.000 4.818 1.00 4.42 H new ATOM 0 HD3 LYS A 89 2.980 16.673 5.107 1.00 4.42 H new ATOM 0 HE2 LYS A 89 2.261 15.484 2.395 1.00 65.13 H new ATOM 0 HE3 LYS A 89 1.191 16.448 3.393 1.00 65.13 H new ATOM 0 HZ1 LYS A 89 2.061 17.956 1.893 1.00 63.41 H new ATOM 0 HZ2 LYS A 89 3.034 18.207 3.262 1.00 63.41 H new ATOM 0 HZ3 LYS A 89 3.626 17.299 1.954 1.00 63.41 H new ATOM 1182 N THR A 90 6.914 12.519 4.602 1.00 22.15 N ATOM 1183 CA THR A 90 7.777 12.249 5.750 1.00 50.13 C ATOM 1184 C THR A 90 8.983 11.320 5.423 1.00 51.40 C ATOM 1185 O THR A 90 9.944 11.234 6.202 1.00 63.14 O ATOM 1186 CB THR A 90 6.969 11.723 6.971 1.00 74.30 C ATOM 1187 OG1 THR A 90 7.821 11.562 8.109 1.00 55.13 O ATOM 1188 CG2 THR A 90 6.281 10.407 6.664 1.00 43.42 C ATOM 0 H THR A 90 6.340 11.734 4.294 1.00 22.15 H new ATOM 0 HA THR A 90 8.208 13.213 6.021 1.00 50.13 H new ATOM 0 HB THR A 90 6.204 12.467 7.193 1.00 74.30 H new ATOM 0 HG1 THR A 90 8.749 11.458 7.811 1.00 55.13 H new ATOM 0 HG21 THR A 90 5.727 10.073 7.541 1.00 43.42 H new ATOM 0 HG22 THR A 90 5.592 10.542 5.830 1.00 43.42 H new ATOM 0 HG23 THR A 90 7.028 9.659 6.400 1.00 43.42 H new ATOM 1196 N ARG A 91 8.945 10.641 4.286 1.00 21.43 N ATOM 1197 CA ARG A 91 10.033 9.745 3.886 1.00 21.21 C ATOM 1198 C ARG A 91 10.538 10.090 2.499 1.00 1.34 C ATOM 1199 O ARG A 91 9.772 10.462 1.628 1.00 45.31 O ATOM 1200 CB ARG A 91 9.576 8.280 3.884 1.00 21.34 C ATOM 1201 CG ARG A 91 9.094 7.764 5.221 1.00 65.04 C ATOM 1202 CD ARG A 91 10.206 7.776 6.243 1.00 61.20 C ATOM 1203 NE ARG A 91 9.754 7.262 7.526 1.00 50.23 N ATOM 1204 CZ ARG A 91 9.615 7.985 8.642 1.00 41.12 C ATOM 1205 NH1 ARG A 91 9.873 9.291 8.639 1.00 13.11 N ATOM 1206 NH2 ARG A 91 9.195 7.399 9.756 1.00 52.04 N ATOM 0 H ARG A 91 8.174 10.690 3.620 1.00 21.43 H new ATOM 0 HA ARG A 91 10.834 9.876 4.614 1.00 21.21 H new ATOM 0 HB2 ARG A 91 8.773 8.166 3.155 1.00 21.34 H new ATOM 0 HB3 ARG A 91 10.404 7.656 3.547 1.00 21.34 H new ATOM 0 HG2 ARG A 91 8.265 8.378 5.574 1.00 65.04 H new ATOM 0 HG3 ARG A 91 8.713 6.749 5.106 1.00 65.04 H new ATOM 0 HD2 ARG A 91 11.040 7.175 5.882 1.00 61.20 H new ATOM 0 HD3 ARG A 91 10.577 8.793 6.367 1.00 61.20 H new ATOM 0 HE ARG A 91 9.524 6.270 7.579 1.00 50.23 H new ATOM 0 HH11 ARG A 91 10.180 9.748 7.780 1.00 13.11 H new ATOM 0 HH12 ARG A 91 9.764 9.834 9.495 1.00 13.11 H new ATOM 0 HH21 ARG A 91 8.980 6.402 9.758 1.00 52.04 H new ATOM 0 HH22 ARG A 91 9.087 7.946 10.610 1.00 52.04 H new ATOM 1220 N GLN A 92 11.826 9.972 2.296 1.00 44.42 N ATOM 1221 CA GLN A 92 12.406 10.211 0.989 1.00 55.54 C ATOM 1222 C GLN A 92 12.624 8.924 0.227 1.00 43.51 C ATOM 1223 O GLN A 92 12.929 8.936 -0.966 1.00 32.21 O ATOM 1224 CB GLN A 92 13.720 10.961 1.099 1.00 43.42 C ATOM 1225 CG GLN A 92 13.583 12.402 1.552 1.00 61.33 C ATOM 1226 CD GLN A 92 14.912 13.115 1.581 1.00 13.41 C ATOM 1227 OE1 GLN A 92 15.648 13.055 2.559 1.00 44.53 O ATOM 1228 NE2 GLN A 92 15.233 13.786 0.500 1.00 73.15 N ATOM 0 H GLN A 92 12.498 9.712 3.018 1.00 44.42 H new ATOM 0 HA GLN A 92 11.691 10.822 0.439 1.00 55.54 H new ATOM 0 HB2 GLN A 92 14.368 10.433 1.798 1.00 43.42 H new ATOM 0 HB3 GLN A 92 14.217 10.944 0.129 1.00 43.42 H new ATOM 0 HG2 GLN A 92 12.903 12.929 0.882 1.00 61.33 H new ATOM 0 HG3 GLN A 92 13.136 12.429 2.546 1.00 61.33 H new ATOM 0 HE21 GLN A 92 14.593 13.812 -0.293 1.00 73.15 H new ATOM 0 HE22 GLN A 92 16.123 14.282 0.453 1.00 73.15 H new ATOM 1237 N VAL A 93 12.445 7.824 0.898 1.00 53.44 N ATOM 1238 CA VAL A 93 12.825 6.546 0.348 1.00 23.32 C ATOM 1239 C VAL A 93 11.638 5.629 0.172 1.00 3.11 C ATOM 1240 O VAL A 93 10.650 5.770 0.853 1.00 62.13 O ATOM 1241 CB VAL A 93 13.876 5.848 1.245 1.00 10.22 C ATOM 1242 CG1 VAL A 93 15.190 6.605 1.211 1.00 35.13 C ATOM 1243 CG2 VAL A 93 13.370 5.777 2.677 1.00 11.44 C ATOM 0 H VAL A 93 12.037 7.781 1.832 1.00 53.44 H new ATOM 0 HA VAL A 93 13.256 6.746 -0.633 1.00 23.32 H new ATOM 0 HB VAL A 93 14.038 4.839 0.865 1.00 10.22 H new ATOM 0 HG11 VAL A 93 15.917 6.100 1.847 1.00 35.13 H new ATOM 0 HG12 VAL A 93 15.564 6.638 0.188 1.00 35.13 H new ATOM 0 HG13 VAL A 93 15.034 7.621 1.574 1.00 35.13 H new ATOM 0 HG21 VAL A 93 14.115 5.285 3.302 1.00 11.44 H new ATOM 0 HG22 VAL A 93 13.192 6.785 3.050 1.00 11.44 H new ATOM 0 HG23 VAL A 93 12.440 5.210 2.706 1.00 11.44 H new ATOM 1253 N CYS A 94 11.768 4.699 -0.759 1.00 70.41 N ATOM 1254 CA CYS A 94 10.772 3.678 -1.011 1.00 31.45 C ATOM 1255 C CYS A 94 10.504 2.859 0.243 1.00 41.25 C ATOM 1256 O CYS A 94 11.436 2.514 0.964 1.00 50.20 O ATOM 1257 CB CYS A 94 11.293 2.717 -2.068 1.00 54.44 C ATOM 1258 SG CYS A 94 11.577 3.406 -3.721 1.00 71.52 S ATOM 0 H CYS A 94 12.583 4.633 -1.369 1.00 70.41 H new ATOM 0 HA CYS A 94 9.858 4.176 -1.335 1.00 31.45 H new ATOM 0 HB2 CYS A 94 12.231 2.292 -1.710 1.00 54.44 H new ATOM 0 HB3 CYS A 94 10.585 1.894 -2.159 1.00 54.44 H new ATOM 0 HG CYS A 94 12.768 3.080 -4.129 1.00 71.52 H new ATOM 1263 N PRO A 95 9.237 2.505 0.495 1.00 34.00 N ATOM 1264 CA PRO A 95 8.861 1.632 1.618 1.00 50.51 C ATOM 1265 C PRO A 95 9.579 0.292 1.531 1.00 1.03 C ATOM 1266 O PRO A 95 9.963 -0.298 2.540 1.00 22.23 O ATOM 1267 CB PRO A 95 7.363 1.410 1.400 1.00 30.25 C ATOM 1268 CG PRO A 95 6.918 2.578 0.599 1.00 70.43 C ATOM 1269 CD PRO A 95 8.063 2.922 -0.293 1.00 44.42 C ATOM 0 HA PRO A 95 9.114 2.066 2.585 1.00 50.51 H new ATOM 0 HB2 PRO A 95 7.174 0.474 0.873 1.00 30.25 H new ATOM 0 HB3 PRO A 95 6.829 1.355 2.349 1.00 30.25 H new ATOM 0 HG2 PRO A 95 6.028 2.337 0.017 1.00 70.43 H new ATOM 0 HG3 PRO A 95 6.659 3.418 1.244 1.00 70.43 H new ATOM 0 HD2 PRO A 95 8.007 2.392 -1.244 1.00 44.42 H new ATOM 0 HD3 PRO A 95 8.089 3.987 -0.523 1.00 44.42 H new ATOM 1277 N LEU A 96 9.753 -0.162 0.297 1.00 12.12 N ATOM 1278 CA LEU A 96 10.270 -1.477 0.008 1.00 74.25 C ATOM 1279 C LEU A 96 11.752 -1.400 -0.323 1.00 70.10 C ATOM 1280 O LEU A 96 12.561 -2.121 0.245 1.00 55.44 O ATOM 1281 CB LEU A 96 9.513 -2.052 -1.188 1.00 3.23 C ATOM 1282 CG LEU A 96 7.983 -2.069 -1.096 1.00 55.23 C ATOM 1283 CD1 LEU A 96 7.392 -2.624 -2.374 1.00 33.53 C ATOM 1284 CD2 LEU A 96 7.519 -2.873 0.100 1.00 13.45 C ATOM 0 H LEU A 96 9.534 0.385 -0.536 1.00 12.12 H new ATOM 0 HA LEU A 96 10.138 -2.116 0.881 1.00 74.25 H new ATOM 0 HB2 LEU A 96 9.793 -1.481 -2.073 1.00 3.23 H new ATOM 0 HB3 LEU A 96 9.855 -3.075 -1.346 1.00 3.23 H new ATOM 0 HG LEU A 96 7.635 -1.045 -0.964 1.00 55.23 H new ATOM 0 HD11 LEU A 96 6.305 -2.632 -2.299 1.00 33.53 H new ATOM 0 HD12 LEU A 96 7.693 -2.000 -3.215 1.00 33.53 H new ATOM 0 HD13 LEU A 96 7.752 -3.641 -2.530 1.00 33.53 H new ATOM 0 HD21 LEU A 96 6.430 -2.868 0.141 1.00 13.45 H new ATOM 0 HD22 LEU A 96 7.874 -3.899 0.008 1.00 13.45 H new ATOM 0 HD23 LEU A 96 7.918 -2.431 1.013 1.00 13.45 H new ATOM 1296 N ASP A 97 12.096 -0.497 -1.247 1.00 62.04 N ATOM 1297 CA ASP A 97 13.496 -0.331 -1.697 1.00 74.45 C ATOM 1298 C ASP A 97 14.381 0.216 -0.615 1.00 33.25 C ATOM 1299 O ASP A 97 15.539 -0.174 -0.502 1.00 42.30 O ATOM 1300 CB ASP A 97 13.630 0.560 -2.938 1.00 45.14 C ATOM 1301 CG ASP A 97 13.468 -0.127 -4.262 1.00 72.25 C ATOM 1302 OD1 ASP A 97 14.004 -1.228 -4.443 1.00 70.22 O ATOM 1303 OD2 ASP A 97 12.801 0.459 -5.141 1.00 21.14 O ATOM 0 H ASP A 97 11.433 0.131 -1.701 1.00 62.04 H new ATOM 0 HA ASP A 97 13.821 -1.338 -1.958 1.00 74.45 H new ATOM 0 HB2 ASP A 97 12.888 1.356 -2.871 1.00 45.14 H new ATOM 0 HB3 ASP A 97 14.611 1.035 -2.915 1.00 45.14 H new ATOM 1308 N ASN A 98 13.825 1.128 0.184 1.00 35.04 N ATOM 1309 CA ASN A 98 14.596 1.915 1.152 1.00 30.41 C ATOM 1310 C ASN A 98 15.665 2.726 0.412 1.00 11.25 C ATOM 1311 O ASN A 98 16.754 2.992 0.931 1.00 72.21 O ATOM 1312 CB ASN A 98 15.237 1.010 2.212 1.00 11.31 C ATOM 1313 CG ASN A 98 14.223 0.354 3.128 1.00 50.22 C ATOM 1314 OD1 ASN A 98 13.791 0.944 4.120 1.00 4.53 O ATOM 1315 ND2 ASN A 98 13.839 -0.870 2.805 1.00 24.22 N ATOM 0 H ASN A 98 12.828 1.343 0.180 1.00 35.04 H new ATOM 0 HA ASN A 98 13.922 2.598 1.669 1.00 30.41 H new ATOM 0 HB2 ASN A 98 15.822 0.236 1.715 1.00 11.31 H new ATOM 0 HB3 ASN A 98 15.931 1.599 2.811 1.00 11.31 H new ATOM 0 HD21 ASN A 98 13.160 -1.362 3.386 1.00 24.22 H new ATOM 0 HD22 ASN A 98 14.222 -1.322 1.975 1.00 24.22 H new ATOM 1322 N ARG A 99 15.305 3.138 -0.799 1.00 42.13 N ATOM 1323 CA ARG A 99 16.151 3.931 -1.684 1.00 44.02 C ATOM 1324 C ARG A 99 15.345 5.149 -2.008 1.00 52.14 C ATOM 1325 O ARG A 99 14.129 5.089 -1.893 1.00 11.41 O ATOM 1326 CB ARG A 99 16.372 3.190 -3.005 1.00 74.13 C ATOM 1327 CG ARG A 99 16.945 1.801 -2.881 1.00 21.34 C ATOM 1328 CD ARG A 99 18.366 1.774 -2.371 1.00 61.45 C ATOM 1329 NE ARG A 99 18.893 0.405 -2.333 1.00 34.35 N ATOM 1330 CZ ARG A 99 19.770 -0.057 -1.440 1.00 2.50 C ATOM 1331 NH1 ARG A 99 20.300 0.753 -0.537 1.00 44.24 N ATOM 1332 NH2 ARG A 99 20.137 -1.331 -1.469 1.00 34.52 N ATOM 0 H ARG A 99 14.393 2.924 -1.203 1.00 42.13 H new ATOM 0 HA ARG A 99 17.113 4.142 -1.217 1.00 44.02 H new ATOM 0 HB2 ARG A 99 15.419 3.126 -3.529 1.00 74.13 H new ATOM 0 HB3 ARG A 99 17.039 3.785 -3.628 1.00 74.13 H new ATOM 0 HG2 ARG A 99 16.316 1.217 -2.209 1.00 21.34 H new ATOM 0 HG3 ARG A 99 16.909 1.314 -3.856 1.00 21.34 H new ATOM 0 HD2 ARG A 99 18.996 2.391 -3.012 1.00 61.45 H new ATOM 0 HD3 ARG A 99 18.404 2.209 -1.372 1.00 61.45 H new ATOM 0 HE ARG A 99 18.563 -0.245 -3.046 1.00 34.35 H new ATOM 0 HH11 ARG A 99 20.039 1.739 -0.520 1.00 44.24 H new ATOM 0 HH12 ARG A 99 20.970 0.391 0.142 1.00 44.24 H new ATOM 0 HH21 ARG A 99 19.749 -1.958 -2.174 1.00 34.52 H new ATOM 0 HH22 ARG A 99 20.807 -1.684 -0.786 1.00 34.52 H new ATOM 1346 N GLU A 100 15.976 6.236 -2.402 1.00 51.15 N ATOM 1347 CA GLU A 100 15.226 7.456 -2.701 1.00 32.21 C ATOM 1348 C GLU A 100 14.203 7.183 -3.811 1.00 24.33 C ATOM 1349 O GLU A 100 14.562 6.727 -4.900 1.00 52.10 O ATOM 1350 CB GLU A 100 16.158 8.606 -3.110 1.00 23.43 C ATOM 1351 CG GLU A 100 15.421 9.923 -3.316 1.00 70.34 C ATOM 1352 CD GLU A 100 16.314 11.036 -3.803 1.00 0.12 C ATOM 1353 OE1 GLU A 100 16.548 11.120 -5.031 1.00 53.42 O ATOM 1354 OE2 GLU A 100 16.782 11.850 -2.973 1.00 73.04 O ATOM 0 H GLU A 100 16.986 6.309 -2.523 1.00 51.15 H new ATOM 0 HA GLU A 100 14.703 7.760 -1.794 1.00 32.21 H new ATOM 0 HB2 GLU A 100 16.921 8.739 -2.343 1.00 23.43 H new ATOM 0 HB3 GLU A 100 16.675 8.337 -4.031 1.00 23.43 H new ATOM 0 HG2 GLU A 100 14.615 9.772 -4.035 1.00 70.34 H new ATOM 0 HG3 GLU A 100 14.958 10.223 -2.376 1.00 70.34 H new ATOM 1361 N TRP A 101 12.947 7.472 -3.519 1.00 21.35 N ATOM 1362 CA TRP A 101 11.844 7.180 -4.419 1.00 64.20 C ATOM 1363 C TRP A 101 11.833 8.141 -5.612 1.00 25.11 C ATOM 1364 O TRP A 101 12.078 9.352 -5.465 1.00 43.01 O ATOM 1365 CB TRP A 101 10.504 7.252 -3.643 1.00 42.20 C ATOM 1366 CG TRP A 101 9.304 7.432 -4.515 1.00 31.05 C ATOM 1367 CD1 TRP A 101 8.796 8.615 -4.943 1.00 70.51 C ATOM 1368 CD2 TRP A 101 8.463 6.422 -5.060 1.00 41.32 C ATOM 1369 NE1 TRP A 101 7.705 8.413 -5.728 1.00 62.51 N ATOM 1370 CE2 TRP A 101 7.472 7.075 -5.819 1.00 72.10 C ATOM 1371 CE3 TRP A 101 8.457 5.039 -4.992 1.00 62.32 C ATOM 1372 CZ2 TRP A 101 6.484 6.393 -6.502 1.00 44.12 C ATOM 1373 CZ3 TRP A 101 7.463 4.357 -5.668 1.00 51.24 C ATOM 1374 CH2 TRP A 101 6.492 5.040 -6.414 1.00 2.41 C ATOM 0 H TRP A 101 12.662 7.918 -2.647 1.00 21.35 H new ATOM 0 HA TRP A 101 11.974 6.172 -4.812 1.00 64.20 H new ATOM 0 HB2 TRP A 101 10.384 6.338 -3.061 1.00 42.20 H new ATOM 0 HB3 TRP A 101 10.551 8.078 -2.933 1.00 42.20 H new ATOM 0 HD1 TRP A 101 9.203 9.584 -4.694 1.00 70.51 H new ATOM 0 HE1 TRP A 101 7.152 9.144 -6.175 1.00 62.51 H new ATOM 0 HE3 TRP A 101 9.208 4.508 -4.426 1.00 62.32 H new ATOM 0 HZ2 TRP A 101 5.737 6.915 -7.081 1.00 44.12 H new ATOM 0 HZ3 TRP A 101 7.434 3.278 -5.621 1.00 51.24 H new ATOM 0 HH2 TRP A 101 5.731 4.474 -6.931 1.00 2.41 H new ATOM 1385 N GLU A 102 11.563 7.598 -6.796 1.00 1.21 N ATOM 1386 CA GLU A 102 11.459 8.392 -8.004 1.00 54.12 C ATOM 1387 C GLU A 102 10.111 8.155 -8.677 1.00 24.24 C ATOM 1388 O GLU A 102 9.716 7.002 -8.904 1.00 1.34 O ATOM 1389 CB GLU A 102 12.587 8.039 -8.975 1.00 21.41 C ATOM 1390 CG GLU A 102 13.974 8.400 -8.477 1.00 2.43 C ATOM 1391 CD GLU A 102 15.049 8.042 -9.474 1.00 21.22 C ATOM 1392 OE1 GLU A 102 15.114 8.683 -10.545 1.00 14.55 O ATOM 1393 OE2 GLU A 102 15.855 7.124 -9.197 1.00 23.34 O ATOM 0 H GLU A 102 11.412 6.599 -6.939 1.00 1.21 H new ATOM 0 HA GLU A 102 11.543 9.444 -7.731 1.00 54.12 H new ATOM 0 HB2 GLU A 102 12.554 6.969 -9.179 1.00 21.41 H new ATOM 0 HB3 GLU A 102 12.409 8.549 -9.922 1.00 21.41 H new ATOM 0 HG2 GLU A 102 14.016 9.469 -8.268 1.00 2.43 H new ATOM 0 HG3 GLU A 102 14.166 7.883 -7.537 1.00 2.43 H new ATOM 1400 N PHE A 103 9.410 9.237 -9.006 1.00 51.42 N ATOM 1401 CA PHE A 103 8.125 9.137 -9.691 1.00 64.52 C ATOM 1402 C PHE A 103 8.323 8.781 -11.151 1.00 34.51 C ATOM 1403 O PHE A 103 9.165 9.368 -11.835 1.00 4.30 O ATOM 1404 CB PHE A 103 7.345 10.455 -9.616 1.00 2.43 C ATOM 1405 CG PHE A 103 6.705 10.760 -8.297 1.00 54.45 C ATOM 1406 CD1 PHE A 103 5.482 10.207 -7.975 1.00 63.52 C ATOM 1407 CD2 PHE A 103 7.301 11.619 -7.401 1.00 34.34 C ATOM 1408 CE1 PHE A 103 4.870 10.496 -6.778 1.00 54.42 C ATOM 1409 CE2 PHE A 103 6.694 11.920 -6.201 1.00 32.54 C ATOM 1410 CZ PHE A 103 5.476 11.354 -5.888 1.00 75.34 C ATOM 0 H PHE A 103 9.710 10.192 -8.809 1.00 51.42 H new ATOM 0 HA PHE A 103 7.558 8.354 -9.188 1.00 64.52 H new ATOM 0 HB2 PHE A 103 8.023 11.271 -9.867 1.00 2.43 H new ATOM 0 HB3 PHE A 103 6.568 10.439 -10.380 1.00 2.43 H new ATOM 0 HD1 PHE A 103 4.999 9.538 -8.672 1.00 63.52 H new ATOM 0 HD2 PHE A 103 8.256 12.062 -7.642 1.00 34.34 H new ATOM 0 HE1 PHE A 103 3.916 10.051 -6.537 1.00 54.42 H new ATOM 0 HE2 PHE A 103 7.171 12.597 -5.508 1.00 32.54 H new ATOM 0 HZ PHE A 103 4.999 11.583 -4.947 1.00 75.34 H new ATOM 1420 N GLN A 104 7.538 7.850 -11.630 1.00 33.25 N ATOM 1421 CA GLN A 104 7.597 7.452 -13.010 1.00 40.22 C ATOM 1422 C GLN A 104 6.442 8.116 -13.754 1.00 43.44 C ATOM 1423 O GLN A 104 6.624 9.145 -14.406 1.00 22.10 O ATOM 1424 CB GLN A 104 7.533 5.914 -13.105 1.00 72.32 C ATOM 1425 CG GLN A 104 8.041 5.292 -14.396 1.00 33.24 C ATOM 1426 CD GLN A 104 7.155 5.543 -15.592 1.00 32.32 C ATOM 1427 OE1 GLN A 104 7.328 6.526 -16.309 1.00 61.13 O ATOM 1428 NE2 GLN A 104 6.220 4.651 -15.829 1.00 13.42 N ATOM 0 H GLN A 104 6.843 7.349 -11.076 1.00 33.25 H new ATOM 0 HA GLN A 104 8.533 7.770 -13.468 1.00 40.22 H new ATOM 0 HB2 GLN A 104 8.106 5.497 -12.277 1.00 72.32 H new ATOM 0 HB3 GLN A 104 6.497 5.606 -12.963 1.00 72.32 H new ATOM 0 HG2 GLN A 104 9.037 5.682 -14.607 1.00 33.24 H new ATOM 0 HG3 GLN A 104 8.143 4.216 -14.253 1.00 33.24 H new ATOM 0 HE21 GLN A 104 6.111 3.849 -15.208 1.00 13.42 H new ATOM 0 HE22 GLN A 104 5.603 4.760 -16.634 1.00 13.42 H new