USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=16 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 154:sc= 0.475 USER MOD Set 1.2: A 77 HIS : no HE2:sc= -0.789 K(o=0.96,f=-0.67) USER MOD Set 1.3: A 94 CYS SG : rot 59:sc= 1.28 USER MOD Set 2.1: A 42 CYS SG : rot 40:sc= 0.772 USER MOD Set 2.2: A 45 CYS SG : rot -57:sc= 0.384 USER MOD Set 2.3: A 53 CYS SG : rot -81:sc= 1.3 USER MOD Set 2.4: A 56 CYS SG : rot -155:sc= -0.529 USER MOD Set 2.5: A 68 CYS SG : rot -158:sc= 0.954 USER MOD Set 2.6: A 69 THR OG1 : rot -65:sc= 0.0206 USER MOD Set 2.7: A 80 HIS : no HE2:sc= 0.17 K(o=3.5,f=-1.5) USER MOD Set 2.8: A 82 HIS : no HE2:sc= -0.206 K(o=3.5,f=0.093) USER MOD Set 2.9: A 83 CYS SG : rot -168:sc= 0.617 USER MOD Set 3.1: A 41 ASN : amide:sc= -1.38 K(o=-1.5,f=-5.2!) USER MOD Set 3.2: A 48 HIS : no HD1:sc= -0.171 X(o=-1.5,f=-1.2) USER MOD Single : A 47 ASN : amide:sc= -0.896 K(o=-0.9,f=-3!) USER MOD Single : A 50 MET CE :methyl 160:sc= -0.164 (180deg=-0.752) USER MOD Single : A 57 GLN :FLIP amide:sc= -0.023 F(o=-1.7!,f=-0.023) USER MOD Single : A 76 ASN : amide:sc= -0.0306 K(o=-0.031,f=-1.5) USER MOD Single : A 85 SER OG : rot 89:sc= 1.28 USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot 3:sc= 1.12 USER MOD Single : A 92 GLN : amide:sc= -0.415 K(o=-0.41,f=-6!) USER MOD Single : A 98 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 104 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD ----------------------------------------------------------------- ATOM 436 N ASP A 40 1.788 -5.026 -6.513 1.00 31.41 N ATOM 437 CA ASP A 40 0.384 -4.806 -6.902 1.00 41.41 C ATOM 438 C ASP A 40 -0.546 -4.506 -5.718 1.00 22.55 C ATOM 439 O ASP A 40 -1.769 -4.497 -5.866 1.00 24.34 O ATOM 440 CB ASP A 40 -0.193 -5.921 -7.807 1.00 2.10 C ATOM 441 CG ASP A 40 -0.121 -7.324 -7.233 1.00 62.15 C ATOM 442 OD1 ASP A 40 -1.014 -7.703 -6.444 1.00 64.24 O ATOM 443 OD2 ASP A 40 0.813 -8.072 -7.601 1.00 1.31 O ATOM 0 HA ASP A 40 0.419 -3.900 -7.507 1.00 41.41 H new ATOM 0 HB2 ASP A 40 -1.236 -5.688 -8.023 1.00 2.10 H new ATOM 0 HB3 ASP A 40 0.340 -5.907 -8.757 1.00 2.10 H new ATOM 448 N ASN A 41 0.028 -4.267 -4.561 1.00 14.35 N ATOM 449 CA ASN A 41 -0.724 -3.747 -3.418 1.00 54.41 C ATOM 450 C ASN A 41 -0.019 -2.548 -2.846 1.00 51.12 C ATOM 451 O ASN A 41 1.202 -2.476 -2.860 1.00 1.33 O ATOM 452 CB ASN A 41 -0.949 -4.794 -2.308 1.00 50.22 C ATOM 453 CG ASN A 41 -2.015 -5.822 -2.634 1.00 52.54 C ATOM 454 OD1 ASN A 41 -2.981 -5.535 -3.337 1.00 54.11 O ATOM 455 ND2 ASN A 41 -1.861 -7.017 -2.105 1.00 41.41 N ATOM 0 H ASN A 41 1.019 -4.422 -4.376 1.00 14.35 H new ATOM 0 HA ASN A 41 -1.709 -3.468 -3.794 1.00 54.41 H new ATOM 0 HB2 ASN A 41 -0.009 -5.310 -2.114 1.00 50.22 H new ATOM 0 HB3 ASN A 41 -1.225 -4.279 -1.388 1.00 50.22 H new ATOM 0 HD21 ASN A 41 -2.557 -7.743 -2.273 1.00 41.41 H new ATOM 0 HD22 ASN A 41 -1.045 -7.217 -1.527 1.00 41.41 H new ATOM 462 N CYS A 42 -0.778 -1.607 -2.349 1.00 52.44 N ATOM 463 CA CYS A 42 -0.211 -0.465 -1.689 1.00 2.41 C ATOM 464 C CYS A 42 0.062 -0.875 -0.275 1.00 44.25 C ATOM 465 O CYS A 42 -0.866 -1.109 0.479 1.00 42.20 O ATOM 466 CB CYS A 42 -1.219 0.682 -1.680 1.00 11.05 C ATOM 467 SG CYS A 42 -0.548 2.319 -1.223 1.00 22.02 S ATOM 0 H CYS A 42 -1.797 -1.611 -2.390 1.00 52.44 H new ATOM 0 HA CYS A 42 0.695 -0.135 -2.198 1.00 2.41 H new ATOM 0 HB2 CYS A 42 -1.666 0.756 -2.671 1.00 11.05 H new ATOM 0 HB3 CYS A 42 -2.021 0.431 -0.986 1.00 11.05 H new ATOM 0 HG CYS A 42 0.624 2.474 -1.764 1.00 22.02 H new ATOM 472 N ALA A 43 1.305 -0.956 0.091 1.00 60.41 N ATOM 473 CA ALA A 43 1.657 -1.438 1.413 1.00 1.32 C ATOM 474 C ALA A 43 1.498 -0.329 2.431 1.00 33.15 C ATOM 475 O ALA A 43 1.448 -0.570 3.636 1.00 43.30 O ATOM 476 CB ALA A 43 3.085 -1.962 1.416 1.00 4.13 C ATOM 0 H ALA A 43 2.098 -0.698 -0.497 1.00 60.41 H new ATOM 0 HA ALA A 43 0.987 -2.255 1.682 1.00 1.32 H new ATOM 0 HB1 ALA A 43 3.339 -2.321 2.413 1.00 4.13 H new ATOM 0 HB2 ALA A 43 3.174 -2.781 0.702 1.00 4.13 H new ATOM 0 HB3 ALA A 43 3.767 -1.160 1.135 1.00 4.13 H new ATOM 482 N ILE A 44 1.406 0.886 1.931 1.00 14.34 N ATOM 483 CA ILE A 44 1.349 2.057 2.764 1.00 24.42 C ATOM 484 C ILE A 44 0.034 2.089 3.541 1.00 12.21 C ATOM 485 O ILE A 44 -0.001 2.400 4.732 1.00 21.31 O ATOM 486 CB ILE A 44 1.522 3.322 1.914 1.00 35.23 C ATOM 487 CG1 ILE A 44 2.820 3.198 1.111 1.00 32.31 C ATOM 488 CG2 ILE A 44 1.574 4.557 2.811 1.00 12.25 C ATOM 489 CD1 ILE A 44 3.084 4.341 0.164 1.00 21.02 C ATOM 0 H ILE A 44 1.369 1.084 0.931 1.00 14.34 H new ATOM 0 HA ILE A 44 2.166 2.021 3.485 1.00 24.42 H new ATOM 0 HB ILE A 44 0.676 3.429 1.235 1.00 35.23 H new ATOM 0 HG12 ILE A 44 3.656 3.119 1.806 1.00 32.31 H new ATOM 0 HG13 ILE A 44 2.791 2.270 0.540 1.00 32.31 H new ATOM 0 HG21 ILE A 44 1.697 5.448 2.196 1.00 12.25 H new ATOM 0 HG22 ILE A 44 0.647 4.633 3.379 1.00 12.25 H new ATOM 0 HG23 ILE A 44 2.415 4.472 3.499 1.00 12.25 H new ATOM 0 HD11 ILE A 44 4.023 4.169 -0.362 1.00 21.02 H new ATOM 0 HD12 ILE A 44 2.271 4.410 -0.559 1.00 21.02 H new ATOM 0 HD13 ILE A 44 3.149 5.272 0.727 1.00 21.02 H new ATOM 501 N CYS A 45 -1.042 1.781 2.854 1.00 70.12 N ATOM 502 CA CYS A 45 -2.342 1.672 3.486 1.00 30.14 C ATOM 503 C CYS A 45 -2.680 0.209 3.711 1.00 22.52 C ATOM 504 O CYS A 45 -3.409 -0.146 4.640 1.00 3.22 O ATOM 505 CB CYS A 45 -3.394 2.295 2.575 1.00 73.01 C ATOM 506 SG CYS A 45 -3.308 1.719 0.855 1.00 23.10 S ATOM 0 H CYS A 45 -1.045 1.600 1.850 1.00 70.12 H new ATOM 0 HA CYS A 45 -2.325 2.191 4.444 1.00 30.14 H new ATOM 0 HB2 CYS A 45 -4.384 2.073 2.974 1.00 73.01 H new ATOM 0 HB3 CYS A 45 -3.280 3.379 2.592 1.00 73.01 H new ATOM 0 HG CYS A 45 -2.122 1.953 0.378 1.00 23.10 H new ATOM 511 N ARG A 46 -2.114 -0.618 2.845 1.00 13.40 N ATOM 512 CA ARG A 46 -2.415 -2.028 2.724 1.00 52.45 C ATOM 513 C ARG A 46 -3.778 -2.200 2.080 1.00 72.44 C ATOM 514 O ARG A 46 -4.742 -2.680 2.689 1.00 12.01 O ATOM 515 CB ARG A 46 -2.240 -2.809 4.032 1.00 45.02 C ATOM 516 CG ARG A 46 -1.847 -4.283 3.857 1.00 13.12 C ATOM 517 CD ARG A 46 -2.982 -5.114 3.291 1.00 1.12 C ATOM 518 NE ARG A 46 -2.678 -6.547 3.259 1.00 52.34 N ATOM 519 CZ ARG A 46 -3.527 -7.482 2.821 1.00 33.12 C ATOM 520 NH1 ARG A 46 -4.718 -7.129 2.358 1.00 34.25 N ATOM 521 NH2 ARG A 46 -3.186 -8.767 2.853 1.00 55.54 N ATOM 0 H ARG A 46 -1.404 -0.308 2.182 1.00 13.40 H new ATOM 0 HA ARG A 46 -1.674 -2.481 2.065 1.00 52.45 H new ATOM 0 HB2 ARG A 46 -1.478 -2.314 4.635 1.00 45.02 H new ATOM 0 HB3 ARG A 46 -3.172 -2.761 4.594 1.00 45.02 H new ATOM 0 HG2 ARG A 46 -0.984 -4.351 3.195 1.00 13.12 H new ATOM 0 HG3 ARG A 46 -1.543 -4.693 4.820 1.00 13.12 H new ATOM 0 HD2 ARG A 46 -3.878 -4.951 3.889 1.00 1.12 H new ATOM 0 HD3 ARG A 46 -3.207 -4.773 2.281 1.00 1.12 H new ATOM 0 HE ARG A 46 -1.762 -6.850 3.591 1.00 52.34 H new ATOM 0 HH11 ARG A 46 -4.986 -6.145 2.336 1.00 34.25 H new ATOM 0 HH12 ARG A 46 -5.367 -7.841 2.023 1.00 34.25 H new ATOM 0 HH21 ARG A 46 -2.273 -9.043 3.213 1.00 55.54 H new ATOM 0 HH22 ARG A 46 -3.838 -9.476 2.517 1.00 55.54 H new ATOM 535 N ASN A 47 -3.850 -1.717 0.867 1.00 74.20 N ATOM 536 CA ASN A 47 -5.002 -1.871 0.004 1.00 34.42 C ATOM 537 C ASN A 47 -4.493 -2.204 -1.402 1.00 62.31 C ATOM 538 O ASN A 47 -3.290 -2.167 -1.636 1.00 13.21 O ATOM 539 CB ASN A 47 -5.832 -0.578 0.001 1.00 12.30 C ATOM 540 CG ASN A 47 -7.163 -0.719 -0.704 1.00 54.24 C ATOM 541 OD1 ASN A 47 -7.251 -0.558 -1.919 1.00 43.04 O ATOM 542 ND2 ASN A 47 -8.205 -1.011 0.051 1.00 42.32 N ATOM 0 H ASN A 47 -3.090 -1.190 0.436 1.00 74.20 H new ATOM 0 HA ASN A 47 -5.648 -2.674 0.360 1.00 34.42 H new ATOM 0 HB2 ASN A 47 -6.006 -0.265 1.030 1.00 12.30 H new ATOM 0 HB3 ASN A 47 -5.257 0.213 -0.480 1.00 12.30 H new ATOM 0 HD21 ASN A 47 -9.128 -1.111 -0.371 1.00 42.32 H new ATOM 0 HD22 ASN A 47 -8.087 -1.136 1.056 1.00 42.32 H new ATOM 549 N HIS A 48 -5.380 -2.513 -2.324 1.00 64.12 N ATOM 550 CA HIS A 48 -4.991 -2.964 -3.660 1.00 2.44 C ATOM 551 C HIS A 48 -4.371 -1.807 -4.473 1.00 51.34 C ATOM 552 O HIS A 48 -4.653 -0.635 -4.210 1.00 61.04 O ATOM 553 CB HIS A 48 -6.205 -3.560 -4.381 1.00 52.32 C ATOM 554 CG HIS A 48 -5.874 -4.312 -5.629 1.00 21.20 C ATOM 555 ND1 HIS A 48 -6.469 -4.060 -6.842 1.00 25.31 N ATOM 556 CD2 HIS A 48 -5.019 -5.336 -5.840 1.00 53.42 C ATOM 557 CE1 HIS A 48 -5.995 -4.903 -7.744 1.00 63.34 C ATOM 558 NE2 HIS A 48 -5.117 -5.684 -7.157 1.00 62.02 N ATOM 0 H HIS A 48 -6.388 -2.462 -2.178 1.00 64.12 H new ATOM 0 HA HIS A 48 -4.230 -3.739 -3.563 1.00 2.44 H new ATOM 0 HB2 HIS A 48 -6.727 -4.228 -3.696 1.00 52.32 H new ATOM 0 HB3 HIS A 48 -6.896 -2.755 -4.629 1.00 52.32 H new ATOM 0 HD2 HIS A 48 -4.376 -5.795 -5.103 1.00 53.42 H new ATOM 0 HE1 HIS A 48 -6.281 -4.943 -8.785 1.00 63.34 H new ATOM 0 HE2 HIS A 48 -4.592 -6.431 -7.612 1.00 62.02 H new ATOM 566 N ILE A 49 -3.537 -2.152 -5.467 1.00 10.24 N ATOM 567 CA ILE A 49 -2.757 -1.163 -6.218 1.00 25.23 C ATOM 568 C ILE A 49 -3.597 -0.040 -6.829 1.00 34.44 C ATOM 569 O ILE A 49 -3.328 1.136 -6.594 1.00 43.34 O ATOM 570 CB ILE A 49 -1.895 -1.825 -7.345 1.00 50.24 C ATOM 571 CG1 ILE A 49 -1.202 -0.757 -8.185 1.00 23.43 C ATOM 572 CG2 ILE A 49 -2.727 -2.748 -8.238 1.00 43.40 C ATOM 573 CD1 ILE A 49 -0.294 0.129 -7.380 1.00 3.12 C ATOM 0 H ILE A 49 -3.387 -3.115 -5.768 1.00 10.24 H new ATOM 0 HA ILE A 49 -2.103 -0.715 -5.470 1.00 25.23 H new ATOM 0 HB ILE A 49 -1.139 -2.439 -6.855 1.00 50.24 H new ATOM 0 HG12 ILE A 49 -0.623 -1.241 -8.972 1.00 23.43 H new ATOM 0 HG13 ILE A 49 -1.957 -0.143 -8.676 1.00 23.43 H new ATOM 0 HG21 ILE A 49 -2.088 -3.185 -9.005 1.00 43.40 H new ATOM 0 HG22 ILE A 49 -3.163 -3.543 -7.633 1.00 43.40 H new ATOM 0 HG23 ILE A 49 -3.523 -2.174 -8.712 1.00 43.40 H new ATOM 0 HD11 ILE A 49 0.169 0.867 -8.035 1.00 3.12 H new ATOM 0 HD12 ILE A 49 -0.873 0.639 -6.610 1.00 3.12 H new ATOM 0 HD13 ILE A 49 0.482 -0.476 -6.910 1.00 3.12 H new ATOM 585 N MET A 50 -4.601 -0.379 -7.561 1.00 12.21 N ATOM 586 CA MET A 50 -5.364 0.616 -8.238 1.00 30.14 C ATOM 587 C MET A 50 -6.825 0.477 -7.872 1.00 55.22 C ATOM 588 O MET A 50 -7.606 -0.198 -8.547 1.00 11.43 O ATOM 589 CB MET A 50 -5.084 0.551 -9.746 1.00 31.23 C ATOM 590 CG MET A 50 -5.856 1.530 -10.607 1.00 72.42 C ATOM 591 SD MET A 50 -5.369 1.455 -12.347 1.00 70.45 S ATOM 592 CE MET A 50 -5.702 -0.272 -12.721 1.00 23.31 C ATOM 0 H MET A 50 -4.915 -1.338 -7.707 1.00 12.21 H new ATOM 0 HA MET A 50 -5.066 1.615 -7.920 1.00 30.14 H new ATOM 0 HB2 MET A 50 -4.019 0.719 -9.905 1.00 31.23 H new ATOM 0 HB3 MET A 50 -5.303 -0.459 -10.093 1.00 31.23 H new ATOM 0 HG2 MET A 50 -6.922 1.321 -10.522 1.00 72.42 H new ATOM 0 HG3 MET A 50 -5.698 2.541 -10.232 1.00 72.42 H new ATOM 0 HE1 MET A 50 -5.798 -0.399 -13.799 1.00 23.31 H new ATOM 0 HE2 MET A 50 -4.881 -0.888 -12.354 1.00 23.31 H new ATOM 0 HE3 MET A 50 -6.629 -0.577 -12.236 1.00 23.31 H new ATOM 602 N ASP A 51 -7.156 1.091 -6.758 1.00 40.33 N ATOM 603 CA ASP A 51 -8.455 0.992 -6.127 1.00 33.54 C ATOM 604 C ASP A 51 -8.529 2.100 -5.073 1.00 40.42 C ATOM 605 O ASP A 51 -7.566 2.862 -4.916 1.00 74.54 O ATOM 606 CB ASP A 51 -8.592 -0.399 -5.459 1.00 13.51 C ATOM 607 CG ASP A 51 -9.965 -0.688 -4.873 1.00 71.45 C ATOM 608 OD1 ASP A 51 -10.933 0.039 -5.184 1.00 13.03 O ATOM 609 OD2 ASP A 51 -10.093 -1.659 -4.102 1.00 72.30 O ATOM 0 H ASP A 51 -6.508 1.693 -6.249 1.00 40.33 H new ATOM 0 HA ASP A 51 -9.261 1.104 -6.852 1.00 33.54 H new ATOM 0 HB2 ASP A 51 -8.358 -1.166 -6.197 1.00 13.51 H new ATOM 0 HB3 ASP A 51 -7.849 -0.481 -4.666 1.00 13.51 H new ATOM 614 N LEU A 52 -9.643 2.205 -4.394 1.00 54.23 N ATOM 615 CA LEU A 52 -9.804 3.130 -3.293 1.00 61.34 C ATOM 616 C LEU A 52 -9.008 2.639 -2.088 1.00 5.14 C ATOM 617 O LEU A 52 -9.083 1.471 -1.741 1.00 1.31 O ATOM 618 CB LEU A 52 -11.271 3.189 -2.908 1.00 64.13 C ATOM 619 CG LEU A 52 -12.223 3.880 -3.870 1.00 53.21 C ATOM 620 CD1 LEU A 52 -13.655 3.593 -3.456 1.00 71.40 C ATOM 621 CD2 LEU A 52 -11.980 5.376 -3.819 1.00 2.24 C ATOM 0 H LEU A 52 -10.474 1.647 -4.589 1.00 54.23 H new ATOM 0 HA LEU A 52 -9.448 4.115 -3.595 1.00 61.34 H new ATOM 0 HB2 LEU A 52 -11.622 2.167 -2.764 1.00 64.13 H new ATOM 0 HB3 LEU A 52 -11.345 3.691 -1.943 1.00 64.13 H new ATOM 0 HG LEU A 52 -12.054 3.511 -4.882 1.00 53.21 H new ATOM 0 HD11 LEU A 52 -14.339 4.088 -4.145 1.00 71.40 H new ATOM 0 HD12 LEU A 52 -13.832 2.518 -3.479 1.00 71.40 H new ATOM 0 HD13 LEU A 52 -13.824 3.967 -2.446 1.00 71.40 H new ATOM 0 HD21 LEU A 52 -12.660 5.879 -4.507 1.00 2.24 H new ATOM 0 HD22 LEU A 52 -12.155 5.739 -2.806 1.00 2.24 H new ATOM 0 HD23 LEU A 52 -10.950 5.587 -4.107 1.00 2.24 H new ATOM 633 N CYS A 53 -8.276 3.540 -1.445 1.00 61.32 N ATOM 634 CA CYS A 53 -7.448 3.203 -0.284 1.00 63.12 C ATOM 635 C CYS A 53 -8.318 2.882 0.937 1.00 44.33 C ATOM 636 O CYS A 53 -9.542 2.873 0.857 1.00 13.54 O ATOM 637 CB CYS A 53 -6.559 4.399 0.071 1.00 54.21 C ATOM 638 SG CYS A 53 -5.733 5.189 -1.344 1.00 31.23 S ATOM 0 H CYS A 53 -8.237 4.524 -1.710 1.00 61.32 H new ATOM 0 HA CYS A 53 -6.847 2.331 -0.541 1.00 63.12 H new ATOM 0 HB2 CYS A 53 -7.167 5.146 0.581 1.00 54.21 H new ATOM 0 HB3 CYS A 53 -5.798 4.070 0.779 1.00 54.21 H new ATOM 0 HG CYS A 53 -4.673 4.508 -1.663 1.00 31.23 H new ATOM 643 N ILE A 54 -7.645 2.672 2.063 1.00 52.22 N ATOM 644 CA ILE A 54 -8.246 2.384 3.378 1.00 13.23 C ATOM 645 C ILE A 54 -9.527 3.168 3.666 1.00 42.13 C ATOM 646 O ILE A 54 -10.641 2.646 3.552 1.00 53.34 O ATOM 647 CB ILE A 54 -7.218 2.688 4.492 1.00 51.44 C ATOM 648 CG1 ILE A 54 -6.348 3.916 4.110 1.00 70.13 C ATOM 649 CG2 ILE A 54 -6.372 1.473 4.790 1.00 31.44 C ATOM 650 CD1 ILE A 54 -5.326 4.307 5.143 1.00 23.13 C ATOM 0 H ILE A 54 -6.626 2.697 2.095 1.00 52.22 H new ATOM 0 HA ILE A 54 -8.520 1.329 3.358 1.00 13.23 H new ATOM 0 HB ILE A 54 -7.759 2.938 5.405 1.00 51.44 H new ATOM 0 HG12 ILE A 54 -5.834 3.703 3.173 1.00 70.13 H new ATOM 0 HG13 ILE A 54 -7.004 4.767 3.928 1.00 70.13 H new ATOM 0 HG21 ILE A 54 -5.657 1.712 5.577 1.00 31.44 H new ATOM 0 HG22 ILE A 54 -7.013 0.655 5.119 1.00 31.44 H new ATOM 0 HG23 ILE A 54 -5.835 1.174 3.890 1.00 31.44 H new ATOM 0 HD11 ILE A 54 -4.766 5.173 4.791 1.00 23.13 H new ATOM 0 HD12 ILE A 54 -5.830 4.556 6.077 1.00 23.13 H new ATOM 0 HD13 ILE A 54 -4.641 3.476 5.310 1.00 23.13 H new ATOM 662 N GLU A 55 -9.361 4.400 4.058 1.00 60.10 N ATOM 663 CA GLU A 55 -10.450 5.272 4.379 1.00 34.42 C ATOM 664 C GLU A 55 -11.176 5.621 3.114 1.00 55.14 C ATOM 665 O GLU A 55 -12.374 5.811 3.111 1.00 64.13 O ATOM 666 CB GLU A 55 -9.908 6.535 5.000 1.00 0.24 C ATOM 667 CG GLU A 55 -9.003 6.266 6.187 1.00 64.12 C ATOM 668 CD GLU A 55 -8.477 7.529 6.821 1.00 14.54 C ATOM 669 OE1 GLU A 55 -8.019 8.431 6.086 1.00 61.42 O ATOM 670 OE2 GLU A 55 -8.498 7.637 8.059 1.00 54.14 O ATOM 0 H GLU A 55 -8.444 4.833 4.165 1.00 60.10 H new ATOM 0 HA GLU A 55 -11.127 4.781 5.078 1.00 34.42 H new ATOM 0 HB2 GLU A 55 -9.354 7.096 4.247 1.00 0.24 H new ATOM 0 HB3 GLU A 55 -10.740 7.164 5.318 1.00 0.24 H new ATOM 0 HG2 GLU A 55 -9.552 5.692 6.933 1.00 64.12 H new ATOM 0 HG3 GLU A 55 -8.163 5.650 5.865 1.00 64.12 H new ATOM 677 N CYS A 56 -10.429 5.679 2.031 1.00 70.21 N ATOM 678 CA CYS A 56 -10.947 6.161 0.767 1.00 55.55 C ATOM 679 C CYS A 56 -12.104 5.313 0.241 1.00 43.14 C ATOM 680 O CYS A 56 -13.073 5.854 -0.266 1.00 2.25 O ATOM 681 CB CYS A 56 -9.831 6.216 -0.250 1.00 44.53 C ATOM 682 SG CYS A 56 -8.483 7.334 0.222 1.00 65.31 S ATOM 0 H CYS A 56 -9.450 5.395 2.002 1.00 70.21 H new ATOM 0 HA CYS A 56 -11.345 7.161 0.937 1.00 55.55 H new ATOM 0 HB2 CYS A 56 -9.429 5.213 -0.392 1.00 44.53 H new ATOM 0 HB3 CYS A 56 -10.239 6.535 -1.209 1.00 44.53 H new ATOM 0 HG CYS A 56 -7.865 7.744 -0.846 1.00 65.31 H new ATOM 687 N GLN A 57 -12.004 3.996 0.349 1.00 23.11 N ATOM 688 CA GLN A 57 -13.116 3.137 -0.029 1.00 52.25 C ATOM 689 C GLN A 57 -14.293 3.284 0.906 1.00 54.21 C ATOM 690 O GLN A 57 -15.443 3.260 0.474 1.00 34.54 O ATOM 691 CB GLN A 57 -12.696 1.679 -0.223 1.00 12.13 C ATOM 692 CG GLN A 57 -11.982 1.033 0.939 1.00 64.52 C ATOM 693 CD GLN A 57 -12.910 0.409 1.966 1.00 73.12 C ATOM 694 OE1 GLN A 57 -14.052 -0.080 1.529 1.00 62.12 O flip ATOM 695 NE2 GLN A 57 -12.585 0.351 3.151 1.00 54.31 N flip ATOM 0 H GLN A 57 -11.178 3.505 0.690 1.00 23.11 H new ATOM 0 HA GLN A 57 -13.453 3.482 -1.006 1.00 52.25 H new ATOM 0 HB2 GLN A 57 -13.587 1.092 -0.447 1.00 12.13 H new ATOM 0 HB3 GLN A 57 -12.048 1.622 -1.098 1.00 12.13 H new ATOM 0 HG2 GLN A 57 -11.310 0.264 0.557 1.00 64.52 H new ATOM 0 HG3 GLN A 57 -11.362 1.781 1.432 1.00 64.52 H new ATOM 0 HE21 GLN A 57 -11.692 0.740 3.455 1.00 54.31 H new ATOM 0 HE22 GLN A 57 -13.208 -0.086 3.830 1.00 54.31 H new ATOM 816 N GLU A 67 -9.830 3.963 -8.873 1.00 2.32 N ATOM 817 CA GLU A 67 -8.652 4.053 -8.103 1.00 44.13 C ATOM 818 C GLU A 67 -8.878 5.268 -7.253 1.00 32.12 C ATOM 819 O GLU A 67 -9.564 6.168 -7.686 1.00 41.25 O ATOM 820 CB GLU A 67 -7.435 4.306 -9.008 1.00 40.15 C ATOM 821 CG GLU A 67 -7.506 5.629 -9.768 1.00 3.23 C ATOM 822 CD GLU A 67 -6.279 5.941 -10.582 1.00 5.12 C ATOM 823 OE1 GLU A 67 -6.190 5.482 -11.736 1.00 45.40 O ATOM 824 OE2 GLU A 67 -5.405 6.690 -10.088 1.00 1.31 O ATOM 0 HA GLU A 67 -8.458 3.143 -7.535 1.00 44.13 H new ATOM 0 HB2 GLU A 67 -6.531 4.294 -8.399 1.00 40.15 H new ATOM 0 HB3 GLU A 67 -7.348 3.489 -9.724 1.00 40.15 H new ATOM 0 HG2 GLU A 67 -8.372 5.608 -10.430 1.00 3.23 H new ATOM 0 HG3 GLU A 67 -7.670 6.436 -9.054 1.00 3.23 H new ATOM 831 N CYS A 68 -8.396 5.278 -6.057 1.00 72.24 N ATOM 832 CA CYS A 68 -8.317 6.526 -5.336 1.00 45.14 C ATOM 833 C CYS A 68 -7.397 7.444 -6.125 1.00 61.34 C ATOM 834 O CYS A 68 -7.838 8.378 -6.796 1.00 0.40 O ATOM 835 CB CYS A 68 -7.766 6.282 -3.921 1.00 50.14 C ATOM 836 SG CYS A 68 -7.218 7.783 -3.031 1.00 70.34 S ATOM 0 H CYS A 68 -8.054 4.459 -5.555 1.00 72.24 H new ATOM 0 HA CYS A 68 -9.302 6.981 -5.229 1.00 45.14 H new ATOM 0 HB2 CYS A 68 -8.536 5.788 -3.328 1.00 50.14 H new ATOM 0 HB3 CYS A 68 -6.925 5.592 -3.990 1.00 50.14 H new ATOM 0 HG CYS A 68 -6.380 7.451 -2.095 1.00 70.34 H new ATOM 841 N THR A 69 -6.126 7.126 -6.057 1.00 63.32 N ATOM 842 CA THR A 69 -5.095 7.714 -6.868 1.00 43.21 C ATOM 843 C THR A 69 -3.946 6.719 -6.928 1.00 44.44 C ATOM 844 O THR A 69 -3.565 6.143 -5.899 1.00 3.10 O ATOM 845 CB THR A 69 -4.577 9.039 -6.260 1.00 14.44 C ATOM 846 OG1 THR A 69 -4.380 8.881 -4.850 1.00 20.43 O ATOM 847 CG2 THR A 69 -5.513 10.214 -6.525 1.00 73.35 C ATOM 0 H THR A 69 -5.772 6.423 -5.409 1.00 63.32 H new ATOM 0 HA THR A 69 -5.497 7.937 -7.856 1.00 43.21 H new ATOM 0 HB THR A 69 -3.630 9.269 -6.748 1.00 14.44 H new ATOM 0 HG1 THR A 69 -5.243 8.719 -4.415 1.00 20.43 H new ATOM 0 HG21 THR A 69 -5.100 11.117 -6.076 1.00 73.35 H new ATOM 0 HG22 THR A 69 -5.619 10.359 -7.600 1.00 73.35 H new ATOM 0 HG23 THR A 69 -6.490 10.006 -6.089 1.00 73.35 H new ATOM 855 N VAL A 70 -3.408 6.486 -8.093 1.00 44.43 N ATOM 856 CA VAL A 70 -2.278 5.588 -8.223 1.00 22.34 C ATOM 857 C VAL A 70 -1.177 6.227 -9.052 1.00 41.12 C ATOM 858 O VAL A 70 -1.449 6.956 -10.013 1.00 10.03 O ATOM 859 CB VAL A 70 -2.688 4.215 -8.833 1.00 14.03 C ATOM 860 CG1 VAL A 70 -3.016 4.336 -10.306 1.00 62.10 C ATOM 861 CG2 VAL A 70 -1.605 3.179 -8.610 1.00 2.11 C ATOM 0 H VAL A 70 -3.728 6.901 -8.968 1.00 44.43 H new ATOM 0 HA VAL A 70 -1.901 5.400 -7.218 1.00 22.34 H new ATOM 0 HB VAL A 70 -3.591 3.886 -8.318 1.00 14.03 H new ATOM 0 HG11 VAL A 70 -3.298 3.359 -10.698 1.00 62.10 H new ATOM 0 HG12 VAL A 70 -3.844 5.032 -10.438 1.00 62.10 H new ATOM 0 HG13 VAL A 70 -2.143 4.704 -10.844 1.00 62.10 H new ATOM 0 HG21 VAL A 70 -1.915 2.229 -9.045 1.00 2.11 H new ATOM 0 HG22 VAL A 70 -0.681 3.511 -9.084 1.00 2.11 H new ATOM 0 HG23 VAL A 70 -1.439 3.051 -7.540 1.00 2.11 H new ATOM 871 N ALA A 71 0.051 5.990 -8.650 1.00 42.23 N ATOM 872 CA ALA A 71 1.193 6.451 -9.387 1.00 74.24 C ATOM 873 C ALA A 71 2.255 5.385 -9.371 1.00 43.12 C ATOM 874 O ALA A 71 2.377 4.630 -8.401 1.00 4.24 O ATOM 875 CB ALA A 71 1.720 7.754 -8.819 1.00 43.24 C ATOM 0 H ALA A 71 0.280 5.472 -7.802 1.00 42.23 H new ATOM 0 HA ALA A 71 0.897 6.646 -10.418 1.00 74.24 H new ATOM 0 HB1 ALA A 71 2.585 8.079 -9.397 1.00 43.24 H new ATOM 0 HB2 ALA A 71 0.941 8.515 -8.871 1.00 43.24 H new ATOM 0 HB3 ALA A 71 2.013 7.606 -7.780 1.00 43.24 H new ATOM 881 N TRP A 72 3.012 5.317 -10.423 1.00 34.34 N ATOM 882 CA TRP A 72 3.992 4.300 -10.574 1.00 11.12 C ATOM 883 C TRP A 72 5.342 4.851 -10.174 1.00 73.13 C ATOM 884 O TRP A 72 5.571 6.052 -10.228 1.00 30.52 O ATOM 885 CB TRP A 72 4.037 3.839 -12.028 1.00 12.32 C ATOM 886 CG TRP A 72 2.688 3.567 -12.649 1.00 21.25 C ATOM 887 CD1 TRP A 72 2.186 4.118 -13.793 1.00 21.54 C ATOM 888 CD2 TRP A 72 1.663 2.705 -12.142 1.00 43.33 C ATOM 889 NE1 TRP A 72 0.928 3.624 -14.042 1.00 15.34 N ATOM 890 CE2 TRP A 72 0.582 2.763 -13.041 1.00 32.31 C ATOM 891 CE3 TRP A 72 1.559 1.892 -11.029 1.00 14.23 C ATOM 892 CZ2 TRP A 72 -0.587 2.028 -12.852 1.00 32.30 C ATOM 893 CZ3 TRP A 72 0.400 1.165 -10.839 1.00 53.02 C ATOM 894 CH2 TRP A 72 -0.657 1.238 -11.746 1.00 64.54 C ATOM 0 H TRP A 72 2.962 5.973 -11.203 1.00 34.34 H new ATOM 0 HA TRP A 72 3.738 3.451 -9.939 1.00 11.12 H new ATOM 0 HB2 TRP A 72 4.547 4.599 -12.620 1.00 12.32 H new ATOM 0 HB3 TRP A 72 4.638 2.932 -12.088 1.00 12.32 H new ATOM 0 HD1 TRP A 72 2.702 4.837 -14.412 1.00 21.54 H new ATOM 0 HE1 TRP A 72 0.347 3.862 -14.845 1.00 15.34 H new ATOM 0 HE3 TRP A 72 2.371 1.826 -10.320 1.00 14.23 H new ATOM 0 HZ2 TRP A 72 -1.405 2.083 -13.555 1.00 32.30 H new ATOM 0 HZ3 TRP A 72 0.311 0.528 -9.972 1.00 53.02 H new ATOM 0 HH2 TRP A 72 -1.549 0.656 -11.567 1.00 64.54 H new ATOM 905 N GLY A 73 6.201 3.992 -9.715 1.00 31.13 N ATOM 906 CA GLY A 73 7.525 4.376 -9.379 1.00 21.35 C ATOM 907 C GLY A 73 8.479 3.981 -10.460 1.00 45.02 C ATOM 908 O GLY A 73 8.413 2.849 -10.962 1.00 74.01 O ATOM 0 H GLY A 73 5.996 3.004 -9.565 1.00 31.13 H new ATOM 0 HA2 GLY A 73 7.568 5.454 -9.225 1.00 21.35 H new ATOM 0 HA3 GLY A 73 7.818 3.907 -8.439 1.00 21.35 H new ATOM 912 N VAL A 74 9.385 4.886 -10.809 1.00 25.05 N ATOM 913 CA VAL A 74 10.424 4.609 -11.804 1.00 63.34 C ATOM 914 C VAL A 74 11.313 3.493 -11.271 1.00 52.21 C ATOM 915 O VAL A 74 11.930 2.735 -12.014 1.00 21.00 O ATOM 916 CB VAL A 74 11.294 5.865 -12.049 1.00 31.43 C ATOM 917 CG1 VAL A 74 12.378 5.594 -13.085 1.00 24.03 C ATOM 918 CG2 VAL A 74 10.433 7.035 -12.471 1.00 41.11 C ATOM 0 H VAL A 74 9.424 5.827 -10.416 1.00 25.05 H new ATOM 0 HA VAL A 74 9.953 4.320 -12.743 1.00 63.34 H new ATOM 0 HB VAL A 74 11.787 6.118 -11.110 1.00 31.43 H new ATOM 0 HG11 VAL A 74 12.972 6.496 -13.235 1.00 24.03 H new ATOM 0 HG12 VAL A 74 13.023 4.789 -12.734 1.00 24.03 H new ATOM 0 HG13 VAL A 74 11.915 5.304 -14.028 1.00 24.03 H new ATOM 0 HG21 VAL A 74 11.063 7.909 -12.638 1.00 41.11 H new ATOM 0 HG22 VAL A 74 9.906 6.786 -13.392 1.00 41.11 H new ATOM 0 HG23 VAL A 74 9.709 7.255 -11.687 1.00 41.11 H new ATOM 928 N CYS A 75 11.313 3.386 -9.963 1.00 63.22 N ATOM 929 CA CYS A 75 12.079 2.425 -9.223 1.00 21.34 C ATOM 930 C CYS A 75 11.364 1.059 -9.183 1.00 65.15 C ATOM 931 O CYS A 75 11.485 0.314 -8.197 1.00 14.31 O ATOM 932 CB CYS A 75 12.234 2.971 -7.822 1.00 64.03 C ATOM 933 SG CYS A 75 10.650 3.505 -7.097 1.00 72.11 S ATOM 0 H CYS A 75 10.754 3.995 -9.365 1.00 63.22 H new ATOM 0 HA CYS A 75 13.048 2.268 -9.696 1.00 21.34 H new ATOM 0 HB2 CYS A 75 12.681 2.207 -7.186 1.00 64.03 H new ATOM 0 HB3 CYS A 75 12.924 3.815 -7.839 1.00 64.03 H new ATOM 0 HG CYS A 75 10.722 3.439 -5.801 1.00 72.11 H new ATOM 938 N ASN A 76 10.589 0.770 -10.241 1.00 41.24 N ATOM 939 CA ASN A 76 9.947 -0.531 -10.451 1.00 74.42 C ATOM 940 C ASN A 76 9.018 -0.817 -9.285 1.00 4.04 C ATOM 941 O ASN A 76 8.996 -1.911 -8.712 1.00 13.20 O ATOM 942 CB ASN A 76 11.012 -1.628 -10.587 1.00 21.14 C ATOM 943 CG ASN A 76 10.485 -2.932 -11.183 1.00 32.23 C ATOM 944 OD1 ASN A 76 9.285 -3.224 -11.152 1.00 74.23 O ATOM 945 ND2 ASN A 76 11.382 -3.728 -11.717 1.00 2.35 N ATOM 0 H ASN A 76 10.390 1.443 -10.981 1.00 41.24 H new ATOM 0 HA ASN A 76 9.365 -0.514 -11.372 1.00 74.42 H new ATOM 0 HB2 ASN A 76 11.824 -1.257 -11.212 1.00 21.14 H new ATOM 0 HB3 ASN A 76 11.435 -1.834 -9.604 1.00 21.14 H new ATOM 0 HD21 ASN A 76 11.096 -4.619 -12.123 1.00 2.35 H new ATOM 0 HD22 ASN A 76 12.365 -3.456 -11.726 1.00 2.35 H new ATOM 952 N HIS A 77 8.271 0.188 -8.921 1.00 64.40 N ATOM 953 CA HIS A 77 7.361 0.088 -7.816 1.00 52.22 C ATOM 954 C HIS A 77 6.036 0.691 -8.172 1.00 72.20 C ATOM 955 O HIS A 77 5.939 1.442 -9.123 1.00 51.23 O ATOM 956 CB HIS A 77 7.927 0.749 -6.565 1.00 64.10 C ATOM 957 CG HIS A 77 8.855 -0.117 -5.773 1.00 33.23 C ATOM 958 ND1 HIS A 77 9.954 0.374 -5.076 1.00 31.30 N ATOM 959 CD2 HIS A 77 8.814 -1.448 -5.515 1.00 15.01 C ATOM 960 CE1 HIS A 77 10.530 -0.640 -4.425 1.00 51.34 C ATOM 961 NE2 HIS A 77 9.855 -1.733 -4.680 1.00 51.11 N ATOM 0 H HIS A 77 8.276 1.098 -9.382 1.00 64.40 H new ATOM 0 HA HIS A 77 7.219 -0.970 -7.598 1.00 52.22 H new ATOM 0 HB2 HIS A 77 8.456 1.656 -6.856 1.00 64.10 H new ATOM 0 HB3 HIS A 77 7.100 1.054 -5.925 1.00 64.10 H new ATOM 0 HD1 HIS A 77 10.267 1.345 -5.064 1.00 31.30 H new ATOM 0 HD2 HIS A 77 8.091 -2.152 -5.899 1.00 15.01 H new ATOM 0 HE1 HIS A 77 11.404 -0.570 -3.795 1.00 51.34 H new ATOM 969 N ALA A 78 5.022 0.351 -7.421 1.00 64.45 N ATOM 970 CA ALA A 78 3.707 0.883 -7.648 1.00 43.22 C ATOM 971 C ALA A 78 3.012 1.081 -6.315 1.00 33.12 C ATOM 972 O ALA A 78 2.987 0.174 -5.491 1.00 75.23 O ATOM 973 CB ALA A 78 2.927 -0.070 -8.526 1.00 73.55 C ATOM 0 H ALA A 78 5.085 -0.300 -6.638 1.00 64.45 H new ATOM 0 HA ALA A 78 3.772 1.846 -8.154 1.00 43.22 H new ATOM 0 HB1 ALA A 78 1.928 0.331 -8.700 1.00 73.55 H new ATOM 0 HB2 ALA A 78 3.441 -0.190 -9.479 1.00 73.55 H new ATOM 0 HB3 ALA A 78 2.848 -1.038 -8.032 1.00 73.55 H new ATOM 979 N PHE A 79 2.482 2.273 -6.097 1.00 71.43 N ATOM 980 CA PHE A 79 1.786 2.604 -4.860 1.00 11.44 C ATOM 981 C PHE A 79 0.653 3.545 -5.166 1.00 24.45 C ATOM 982 O PHE A 79 0.533 4.045 -6.287 1.00 52.40 O ATOM 983 CB PHE A 79 2.719 3.279 -3.838 1.00 72.32 C ATOM 984 CG PHE A 79 3.885 2.442 -3.390 1.00 61.01 C ATOM 985 CD1 PHE A 79 3.772 1.539 -2.340 1.00 61.25 C ATOM 986 CD2 PHE A 79 5.096 2.557 -4.031 1.00 74.31 C ATOM 987 CE1 PHE A 79 4.865 0.780 -1.948 1.00 75.24 C ATOM 988 CE2 PHE A 79 6.178 1.807 -3.647 1.00 60.30 C ATOM 989 CZ PHE A 79 6.064 0.917 -2.612 1.00 60.54 C ATOM 0 H PHE A 79 2.521 3.039 -6.770 1.00 71.43 H new ATOM 0 HA PHE A 79 1.419 1.673 -4.428 1.00 11.44 H new ATOM 0 HB2 PHE A 79 3.100 4.203 -4.272 1.00 72.32 H new ATOM 0 HB3 PHE A 79 2.133 3.557 -2.962 1.00 72.32 H new ATOM 0 HD1 PHE A 79 2.828 1.427 -1.826 1.00 61.25 H new ATOM 0 HD2 PHE A 79 5.197 3.251 -4.852 1.00 74.31 H new ATOM 0 HE1 PHE A 79 4.776 0.085 -1.126 1.00 75.24 H new ATOM 0 HE2 PHE A 79 7.121 1.918 -4.161 1.00 60.30 H new ATOM 0 HZ PHE A 79 6.915 0.322 -2.316 1.00 60.54 H new ATOM 999 N HIS A 80 -0.178 3.804 -4.188 1.00 61.22 N ATOM 1000 CA HIS A 80 -1.190 4.796 -4.359 1.00 72.43 C ATOM 1001 C HIS A 80 -0.533 6.128 -4.294 1.00 55.41 C ATOM 1002 O HIS A 80 0.295 6.350 -3.425 1.00 71.34 O ATOM 1003 CB HIS A 80 -2.231 4.720 -3.254 1.00 32.45 C ATOM 1004 CG HIS A 80 -3.239 3.634 -3.404 1.00 75.22 C ATOM 1005 ND1 HIS A 80 -3.793 2.978 -2.328 1.00 32.32 N ATOM 1006 CD2 HIS A 80 -3.826 3.112 -4.500 1.00 65.44 C ATOM 1007 CE1 HIS A 80 -4.690 2.103 -2.767 1.00 2.11 C ATOM 1008 NE2 HIS A 80 -4.722 2.162 -4.076 1.00 64.41 N ATOM 0 H HIS A 80 -0.169 3.344 -3.278 1.00 61.22 H new ATOM 0 HA HIS A 80 -1.690 4.634 -5.314 1.00 72.43 H new ATOM 0 HB2 HIS A 80 -1.717 4.588 -2.302 1.00 32.45 H new ATOM 0 HB3 HIS A 80 -2.754 5.675 -3.204 1.00 32.45 H new ATOM 0 HD1 HIS A 80 -3.553 3.138 -1.350 1.00 32.32 H new ATOM 0 HD2 HIS A 80 -3.628 3.390 -5.524 1.00 65.44 H new ATOM 0 HE1 HIS A 80 -5.292 1.452 -2.150 1.00 2.11 H new ATOM 1016 N PHE A 81 -0.903 7.019 -5.189 1.00 1.11 N ATOM 1017 CA PHE A 81 -0.335 8.354 -5.199 1.00 72.31 C ATOM 1018 C PHE A 81 -0.609 9.015 -3.856 1.00 53.41 C ATOM 1019 O PHE A 81 0.258 9.640 -3.282 1.00 11.12 O ATOM 1020 CB PHE A 81 -0.905 9.183 -6.347 1.00 4.44 C ATOM 1021 CG PHE A 81 -0.307 10.559 -6.475 1.00 30.12 C ATOM 1022 CD1 PHE A 81 0.939 10.735 -7.059 1.00 41.20 C ATOM 1023 CD2 PHE A 81 -0.987 11.676 -6.026 1.00 1.45 C ATOM 1024 CE1 PHE A 81 1.492 11.992 -7.188 1.00 75.40 C ATOM 1025 CE2 PHE A 81 -0.436 12.937 -6.152 1.00 25.35 C ATOM 1026 CZ PHE A 81 0.804 13.096 -6.733 1.00 14.02 C ATOM 0 H PHE A 81 -1.594 6.845 -5.919 1.00 1.11 H new ATOM 0 HA PHE A 81 0.742 8.289 -5.356 1.00 72.31 H new ATOM 0 HB2 PHE A 81 -0.749 8.644 -7.281 1.00 4.44 H new ATOM 0 HB3 PHE A 81 -1.982 9.279 -6.210 1.00 4.44 H new ATOM 0 HD1 PHE A 81 1.484 9.875 -7.418 1.00 41.20 H new ATOM 0 HD2 PHE A 81 -1.960 11.562 -5.572 1.00 1.45 H new ATOM 0 HE1 PHE A 81 2.463 12.111 -7.645 1.00 75.40 H new ATOM 0 HE2 PHE A 81 -0.978 13.800 -5.794 1.00 25.35 H new ATOM 0 HZ PHE A 81 1.234 14.082 -6.831 1.00 14.02 H new ATOM 1036 N HIS A 82 -1.817 8.831 -3.366 1.00 31.32 N ATOM 1037 CA HIS A 82 -2.239 9.360 -2.070 1.00 22.30 C ATOM 1038 C HIS A 82 -1.333 8.857 -0.938 1.00 51.24 C ATOM 1039 O HIS A 82 -0.826 9.644 -0.129 1.00 61.45 O ATOM 1040 CB HIS A 82 -3.702 8.925 -1.830 1.00 60.34 C ATOM 1041 CG HIS A 82 -4.252 9.120 -0.442 1.00 12.31 C ATOM 1042 ND1 HIS A 82 -5.240 8.307 0.074 1.00 21.31 N ATOM 1043 CD2 HIS A 82 -3.960 10.018 0.531 1.00 30.00 C ATOM 1044 CE1 HIS A 82 -5.535 8.702 1.302 1.00 2.43 C ATOM 1045 NE2 HIS A 82 -4.784 9.735 1.604 1.00 22.11 N ATOM 0 H HIS A 82 -2.544 8.308 -3.853 1.00 31.32 H new ATOM 0 HA HIS A 82 -2.163 10.447 -2.077 1.00 22.30 H new ATOM 0 HB2 HIS A 82 -4.337 9.472 -2.526 1.00 60.34 H new ATOM 0 HB3 HIS A 82 -3.788 7.868 -2.083 1.00 60.34 H new ATOM 0 HD1 HIS A 82 -5.675 7.524 -0.414 1.00 21.31 H new ATOM 0 HD2 HIS A 82 -3.223 10.806 0.478 1.00 30.00 H new ATOM 0 HE1 HIS A 82 -6.272 8.249 1.949 1.00 2.43 H new ATOM 1053 N CYS A 83 -1.134 7.565 -0.892 1.00 54.45 N ATOM 1054 CA CYS A 83 -0.358 6.961 0.149 1.00 22.11 C ATOM 1055 C CYS A 83 1.119 7.281 -0.001 1.00 0.32 C ATOM 1056 O CYS A 83 1.781 7.631 0.973 1.00 42.00 O ATOM 1057 CB CYS A 83 -0.593 5.469 0.157 1.00 62.41 C ATOM 1058 SG CYS A 83 -2.345 5.021 0.308 1.00 71.22 S ATOM 0 H CYS A 83 -1.507 6.907 -1.576 1.00 54.45 H new ATOM 0 HA CYS A 83 -0.679 7.375 1.105 1.00 22.11 H new ATOM 0 HB2 CYS A 83 -0.193 5.040 -0.762 1.00 62.41 H new ATOM 0 HB3 CYS A 83 -0.039 5.025 0.984 1.00 62.41 H new ATOM 0 HG CYS A 83 -2.447 3.751 0.568 1.00 71.22 H new ATOM 1063 N ILE A 84 1.624 7.183 -1.231 1.00 0.21 N ATOM 1064 CA ILE A 84 3.032 7.450 -1.481 1.00 73.30 C ATOM 1065 C ILE A 84 3.354 8.921 -1.197 1.00 41.04 C ATOM 1066 O ILE A 84 4.432 9.239 -0.724 1.00 22.45 O ATOM 1067 CB ILE A 84 3.495 7.030 -2.915 1.00 2.43 C ATOM 1068 CG1 ILE A 84 5.018 7.031 -3.013 1.00 1.11 C ATOM 1069 CG2 ILE A 84 2.914 7.940 -3.976 1.00 3.00 C ATOM 1070 CD1 ILE A 84 5.695 5.973 -2.170 1.00 23.22 C ATOM 0 H ILE A 84 1.084 6.924 -2.057 1.00 0.21 H new ATOM 0 HA ILE A 84 3.600 6.825 -0.792 1.00 73.30 H new ATOM 0 HB ILE A 84 3.126 6.020 -3.091 1.00 2.43 H new ATOM 0 HG12 ILE A 84 5.304 6.887 -4.055 1.00 1.11 H new ATOM 0 HG13 ILE A 84 5.389 8.011 -2.713 1.00 1.11 H new ATOM 0 HG21 ILE A 84 3.257 7.618 -4.959 1.00 3.00 H new ATOM 0 HG22 ILE A 84 1.826 7.894 -3.939 1.00 3.00 H new ATOM 0 HG23 ILE A 84 3.240 8.964 -3.795 1.00 3.00 H new ATOM 0 HD11 ILE A 84 6.775 6.043 -2.297 1.00 23.22 H new ATOM 0 HD12 ILE A 84 5.443 6.127 -1.121 1.00 23.22 H new ATOM 0 HD13 ILE A 84 5.356 4.986 -2.484 1.00 23.22 H new ATOM 1082 N SER A 85 2.395 9.808 -1.464 1.00 54.31 N ATOM 1083 CA SER A 85 2.559 11.220 -1.143 1.00 21.43 C ATOM 1084 C SER A 85 2.781 11.428 0.351 1.00 64.33 C ATOM 1085 O SER A 85 3.656 12.196 0.738 1.00 75.03 O ATOM 1086 CB SER A 85 1.369 12.052 -1.623 1.00 54.22 C ATOM 1087 OG SER A 85 1.269 12.038 -3.040 1.00 61.43 O ATOM 0 H SER A 85 1.503 9.573 -1.899 1.00 54.31 H new ATOM 0 HA SER A 85 3.447 11.564 -1.674 1.00 21.43 H new ATOM 0 HB2 SER A 85 0.450 11.661 -1.187 1.00 54.22 H new ATOM 0 HB3 SER A 85 1.476 13.079 -1.274 1.00 54.22 H new ATOM 0 HG SER A 85 0.726 11.272 -3.322 1.00 61.43 H new ATOM 1093 N ARG A 86 2.005 10.726 1.194 1.00 31.45 N ATOM 1094 CA ARG A 86 2.238 10.807 2.649 1.00 75.14 C ATOM 1095 C ARG A 86 3.643 10.302 2.981 1.00 10.43 C ATOM 1096 O ARG A 86 4.387 10.916 3.778 1.00 20.11 O ATOM 1097 CB ARG A 86 1.240 9.946 3.436 1.00 43.33 C ATOM 1098 CG ARG A 86 -0.205 10.403 3.441 1.00 40.04 C ATOM 1099 CD ARG A 86 -1.004 9.563 4.435 1.00 53.14 C ATOM 1100 NE ARG A 86 -1.013 8.131 4.090 1.00 1.04 N ATOM 1101 CZ ARG A 86 -1.234 7.136 4.969 1.00 54.40 C ATOM 1102 NH1 ARG A 86 -1.415 7.402 6.263 1.00 42.43 N ATOM 1103 NH2 ARG A 86 -1.259 5.870 4.551 1.00 64.41 N ATOM 0 H ARG A 86 1.238 10.117 0.910 1.00 31.45 H new ATOM 0 HA ARG A 86 2.116 11.852 2.932 1.00 75.14 H new ATOM 0 HB2 ARG A 86 1.274 8.934 3.034 1.00 43.33 H new ATOM 0 HB3 ARG A 86 1.582 9.890 4.470 1.00 43.33 H new ATOM 0 HG2 ARG A 86 -0.263 11.457 3.711 1.00 40.04 H new ATOM 0 HG3 ARG A 86 -0.631 10.306 2.442 1.00 40.04 H new ATOM 0 HD2 ARG A 86 -0.583 9.690 5.432 1.00 53.14 H new ATOM 0 HD3 ARG A 86 -2.030 9.930 4.473 1.00 53.14 H new ATOM 0 HE ARG A 86 -0.840 7.876 3.118 1.00 1.04 H new ATOM 0 HH11 ARG A 86 -1.387 8.366 6.594 1.00 42.43 H new ATOM 0 HH12 ARG A 86 -1.582 6.641 6.922 1.00 42.43 H new ATOM 0 HH21 ARG A 86 -1.111 5.655 3.565 1.00 64.41 H new ATOM 0 HH22 ARG A 86 -1.426 5.116 5.217 1.00 64.41 H new ATOM 1117 N TRP A 87 4.009 9.206 2.334 1.00 2.02 N ATOM 1118 CA TRP A 87 5.274 8.554 2.560 1.00 45.01 C ATOM 1119 C TRP A 87 6.415 9.477 2.206 1.00 20.34 C ATOM 1120 O TRP A 87 7.351 9.641 2.963 1.00 43.54 O ATOM 1121 CB TRP A 87 5.351 7.282 1.715 1.00 12.12 C ATOM 1122 CG TRP A 87 6.677 6.630 1.774 1.00 13.05 C ATOM 1123 CD1 TRP A 87 7.618 6.586 0.785 1.00 45.30 C ATOM 1124 CD2 TRP A 87 7.227 5.943 2.894 1.00 31.41 C ATOM 1125 NE1 TRP A 87 8.710 5.907 1.231 1.00 14.22 N ATOM 1126 CE2 TRP A 87 8.497 5.500 2.523 1.00 52.22 C ATOM 1127 CE3 TRP A 87 6.759 5.658 4.176 1.00 14.34 C ATOM 1128 CZ2 TRP A 87 9.323 4.785 3.391 1.00 11.02 C ATOM 1129 CZ3 TRP A 87 7.570 4.952 5.037 1.00 62.33 C ATOM 1130 CH2 TRP A 87 8.840 4.520 4.645 1.00 40.13 C ATOM 0 H TRP A 87 3.427 8.747 1.634 1.00 2.02 H new ATOM 0 HA TRP A 87 5.354 8.295 3.616 1.00 45.01 H new ATOM 0 HB2 TRP A 87 4.591 6.579 2.056 1.00 12.12 H new ATOM 0 HB3 TRP A 87 5.118 7.526 0.679 1.00 12.12 H new ATOM 0 HD1 TRP A 87 7.512 7.022 -0.197 1.00 45.30 H new ATOM 0 HE1 TRP A 87 9.555 5.729 0.689 1.00 14.22 H new ATOM 0 HE3 TRP A 87 5.778 5.985 4.488 1.00 14.34 H new ATOM 0 HZ2 TRP A 87 10.305 4.454 3.086 1.00 11.02 H new ATOM 0 HZ3 TRP A 87 7.218 4.728 6.033 1.00 62.33 H new ATOM 0 HH2 TRP A 87 9.451 3.967 5.343 1.00 40.13 H new ATOM 1141 N LEU A 88 6.297 10.098 1.072 1.00 2.31 N ATOM 1142 CA LEU A 88 7.318 10.962 0.537 1.00 34.20 C ATOM 1143 C LEU A 88 7.434 12.267 1.288 1.00 2.55 C ATOM 1144 O LEU A 88 8.456 12.946 1.213 1.00 1.05 O ATOM 1145 CB LEU A 88 7.109 11.159 -0.934 1.00 35.35 C ATOM 1146 CG LEU A 88 7.296 9.897 -1.756 1.00 2.35 C ATOM 1147 CD1 LEU A 88 6.795 10.120 -3.141 1.00 31.41 C ATOM 1148 CD2 LEU A 88 8.769 9.456 -1.774 1.00 34.10 C ATOM 0 H LEU A 88 5.473 10.020 0.476 1.00 2.31 H new ATOM 0 HA LEU A 88 8.280 10.469 0.678 1.00 34.20 H new ATOM 0 HB2 LEU A 88 6.102 11.543 -1.100 1.00 35.35 H new ATOM 0 HB3 LEU A 88 7.803 11.920 -1.291 1.00 35.35 H new ATOM 0 HG LEU A 88 6.720 9.095 -1.294 1.00 2.35 H new ATOM 0 HD11 LEU A 88 6.931 9.212 -3.728 1.00 31.41 H new ATOM 0 HD12 LEU A 88 5.736 10.375 -3.108 1.00 31.41 H new ATOM 0 HD13 LEU A 88 7.351 10.936 -3.602 1.00 31.41 H new ATOM 0 HD21 LEU A 88 8.870 8.549 -2.371 1.00 34.10 H new ATOM 0 HD22 LEU A 88 9.380 10.247 -2.209 1.00 34.10 H new ATOM 0 HD23 LEU A 88 9.102 9.259 -0.755 1.00 34.10 H new ATOM 1160 N LYS A 89 6.390 12.637 2.003 1.00 62.52 N ATOM 1161 CA LYS A 89 6.491 13.769 2.894 1.00 1.34 C ATOM 1162 C LYS A 89 7.513 13.440 3.965 1.00 64.34 C ATOM 1163 O LYS A 89 8.344 14.268 4.325 1.00 31.10 O ATOM 1164 CB LYS A 89 5.149 14.079 3.556 1.00 75.03 C ATOM 1165 CG LYS A 89 4.054 14.531 2.610 1.00 11.42 C ATOM 1166 CD LYS A 89 4.399 15.836 1.918 1.00 4.42 C ATOM 1167 CE LYS A 89 3.274 16.287 1.000 1.00 65.13 C ATOM 1168 NZ LYS A 89 3.589 17.562 0.316 1.00 63.41 N ATOM 0 H LYS A 89 5.479 12.178 1.984 1.00 62.52 H new ATOM 0 HA LYS A 89 6.792 14.645 2.320 1.00 1.34 H new ATOM 0 HB2 LYS A 89 4.807 13.188 4.083 1.00 75.03 H new ATOM 0 HB3 LYS A 89 5.302 14.855 4.306 1.00 75.03 H new ATOM 0 HG2 LYS A 89 3.882 13.759 1.861 1.00 11.42 H new ATOM 0 HG3 LYS A 89 3.123 14.650 3.165 1.00 11.42 H new ATOM 0 HD2 LYS A 89 4.593 16.606 2.665 1.00 4.42 H new ATOM 0 HD3 LYS A 89 5.315 15.713 1.341 1.00 4.42 H new ATOM 0 HE2 LYS A 89 3.083 15.514 0.255 1.00 65.13 H new ATOM 0 HE3 LYS A 89 2.359 16.404 1.580 1.00 65.13 H new ATOM 0 HZ1 LYS A 89 2.795 17.831 -0.299 1.00 63.41 H new ATOM 0 HZ2 LYS A 89 3.746 18.307 1.025 1.00 63.41 H new ATOM 0 HZ3 LYS A 89 4.448 17.445 -0.259 1.00 63.41 H new ATOM 1182 N THR A 90 7.460 12.209 4.448 1.00 22.15 N ATOM 1183 CA THR A 90 8.385 11.762 5.469 1.00 50.13 C ATOM 1184 C THR A 90 9.711 11.195 4.896 1.00 51.40 C ATOM 1185 O THR A 90 10.757 11.270 5.544 1.00 63.14 O ATOM 1186 CB THR A 90 7.722 10.717 6.401 1.00 74.30 C ATOM 1187 OG1 THR A 90 7.248 9.596 5.633 1.00 55.13 O ATOM 1188 CG2 THR A 90 6.544 11.336 7.132 1.00 43.42 C ATOM 0 H THR A 90 6.786 11.505 4.148 1.00 22.15 H new ATOM 0 HA THR A 90 8.643 12.651 6.044 1.00 50.13 H new ATOM 0 HB THR A 90 8.468 10.383 7.122 1.00 74.30 H new ATOM 0 HG1 THR A 90 7.489 9.719 4.691 1.00 55.13 H new ATOM 0 HG21 THR A 90 6.088 10.591 7.783 1.00 43.42 H new ATOM 0 HG22 THR A 90 6.890 12.179 7.731 1.00 43.42 H new ATOM 0 HG23 THR A 90 5.808 11.684 6.407 1.00 43.42 H new ATOM 1196 N ARG A 91 9.667 10.647 3.685 1.00 21.43 N ATOM 1197 CA ARG A 91 10.787 9.872 3.150 1.00 21.21 C ATOM 1198 C ARG A 91 11.117 10.234 1.715 1.00 1.34 C ATOM 1199 O ARG A 91 10.273 10.716 0.974 1.00 45.31 O ATOM 1200 CB ARG A 91 10.462 8.385 3.208 1.00 21.34 C ATOM 1201 CG ARG A 91 10.222 7.847 4.601 1.00 65.04 C ATOM 1202 CD ARG A 91 11.497 7.876 5.411 1.00 61.20 C ATOM 1203 NE ARG A 91 11.289 7.438 6.780 1.00 50.23 N ATOM 1204 CZ ARG A 91 12.256 7.010 7.586 1.00 41.12 C ATOM 1205 NH1 ARG A 91 13.513 6.958 7.149 1.00 13.11 N ATOM 1206 NH2 ARG A 91 11.962 6.631 8.821 1.00 52.04 N ATOM 0 H ARG A 91 8.869 10.724 3.054 1.00 21.43 H new ATOM 0 HA ARG A 91 11.653 10.109 3.768 1.00 21.21 H new ATOM 0 HB2 ARG A 91 9.576 8.196 2.602 1.00 21.34 H new ATOM 0 HB3 ARG A 91 11.283 7.829 2.754 1.00 21.34 H new ATOM 0 HG2 ARG A 91 9.455 8.441 5.099 1.00 65.04 H new ATOM 0 HG3 ARG A 91 9.846 6.826 4.542 1.00 65.04 H new ATOM 0 HD2 ARG A 91 12.241 7.237 4.936 1.00 61.20 H new ATOM 0 HD3 ARG A 91 11.901 8.888 5.413 1.00 61.20 H new ATOM 0 HE ARG A 91 10.338 7.460 7.148 1.00 50.23 H new ATOM 0 HH11 ARG A 91 13.734 7.247 6.196 1.00 13.11 H new ATOM 0 HH12 ARG A 91 14.255 6.630 7.767 1.00 13.11 H new ATOM 0 HH21 ARG A 91 10.997 6.668 9.150 1.00 52.04 H new ATOM 0 HH22 ARG A 91 12.700 6.302 9.443 1.00 52.04 H new ATOM 1220 N GLN A 92 12.359 10.003 1.338 1.00 44.42 N ATOM 1221 CA GLN A 92 12.821 10.211 -0.028 1.00 55.54 C ATOM 1222 C GLN A 92 12.975 8.881 -0.761 1.00 43.51 C ATOM 1223 O GLN A 92 13.192 8.842 -1.976 1.00 32.21 O ATOM 1224 CB GLN A 92 14.176 10.925 -0.030 1.00 43.42 C ATOM 1225 CG GLN A 92 14.168 12.352 0.506 1.00 61.33 C ATOM 1226 CD GLN A 92 14.444 12.444 1.999 1.00 13.41 C ATOM 1227 OE1 GLN A 92 14.103 11.552 2.776 1.00 44.53 O ATOM 1228 NE2 GLN A 92 15.077 13.520 2.408 1.00 73.15 N ATOM 0 H GLN A 92 13.083 9.664 1.971 1.00 44.42 H new ATOM 0 HA GLN A 92 12.075 10.822 -0.537 1.00 55.54 H new ATOM 0 HB2 GLN A 92 14.877 10.337 0.562 1.00 43.42 H new ATOM 0 HB3 GLN A 92 14.557 10.941 -1.051 1.00 43.42 H new ATOM 0 HG2 GLN A 92 14.916 12.937 -0.030 1.00 61.33 H new ATOM 0 HG3 GLN A 92 13.199 12.805 0.296 1.00 61.33 H new ATOM 0 HE21 GLN A 92 15.345 14.240 1.737 1.00 73.15 H new ATOM 0 HE22 GLN A 92 15.300 13.635 3.397 1.00 73.15 H new ATOM 1237 N VAL A 93 12.853 7.798 -0.027 1.00 53.44 N ATOM 1238 CA VAL A 93 13.181 6.483 -0.544 1.00 23.32 C ATOM 1239 C VAL A 93 12.024 5.515 -0.409 1.00 3.11 C ATOM 1240 O VAL A 93 11.140 5.725 0.397 1.00 62.13 O ATOM 1241 CB VAL A 93 14.414 5.901 0.178 1.00 10.22 C ATOM 1242 CG1 VAL A 93 15.665 6.673 -0.203 1.00 35.13 C ATOM 1243 CG2 VAL A 93 14.213 5.954 1.686 1.00 11.44 C ATOM 0 H VAL A 93 12.526 7.800 0.939 1.00 53.44 H new ATOM 0 HA VAL A 93 13.402 6.610 -1.604 1.00 23.32 H new ATOM 0 HB VAL A 93 14.535 4.862 -0.129 1.00 10.22 H new ATOM 0 HG11 VAL A 93 16.526 6.250 0.315 1.00 35.13 H new ATOM 0 HG12 VAL A 93 15.820 6.606 -1.280 1.00 35.13 H new ATOM 0 HG13 VAL A 93 15.548 7.719 0.082 1.00 35.13 H new ATOM 0 HG21 VAL A 93 15.090 5.541 2.185 1.00 11.44 H new ATOM 0 HG22 VAL A 93 14.072 6.989 1.998 1.00 11.44 H new ATOM 0 HG23 VAL A 93 13.333 5.371 1.956 1.00 11.44 H new ATOM 1253 N CYS A 94 12.049 4.456 -1.221 1.00 70.41 N ATOM 1254 CA CYS A 94 11.044 3.411 -1.224 1.00 31.45 C ATOM 1255 C CYS A 94 10.906 2.781 0.155 1.00 41.25 C ATOM 1256 O CYS A 94 11.896 2.496 0.803 1.00 50.20 O ATOM 1257 CB CYS A 94 11.457 2.312 -2.204 1.00 54.44 C ATOM 1258 SG CYS A 94 11.935 2.894 -3.854 1.00 71.52 S ATOM 0 H CYS A 94 12.789 4.305 -1.907 1.00 70.41 H new ATOM 0 HA CYS A 94 10.094 3.859 -1.515 1.00 31.45 H new ATOM 0 HB2 CYS A 94 12.292 1.759 -1.775 1.00 54.44 H new ATOM 0 HB3 CYS A 94 10.630 1.610 -2.309 1.00 54.44 H new ATOM 0 HG CYS A 94 12.930 3.725 -3.750 1.00 71.52 H new ATOM 1263 N PRO A 95 9.687 2.540 0.609 1.00 34.00 N ATOM 1264 CA PRO A 95 9.462 1.871 1.887 1.00 50.51 C ATOM 1265 C PRO A 95 9.915 0.422 1.826 1.00 1.03 C ATOM 1266 O PRO A 95 10.373 -0.150 2.810 1.00 22.23 O ATOM 1267 CB PRO A 95 7.943 1.956 2.067 1.00 30.25 C ATOM 1268 CG PRO A 95 7.401 2.114 0.688 1.00 70.43 C ATOM 1269 CD PRO A 95 8.435 2.883 -0.079 1.00 44.42 C ATOM 0 HA PRO A 95 10.017 2.324 2.708 1.00 50.51 H new ATOM 0 HB2 PRO A 95 7.551 1.058 2.545 1.00 30.25 H new ATOM 0 HB3 PRO A 95 7.667 2.800 2.699 1.00 30.25 H new ATOM 0 HG2 PRO A 95 7.217 1.143 0.228 1.00 70.43 H new ATOM 0 HG3 PRO A 95 6.450 2.646 0.702 1.00 70.43 H new ATOM 0 HD2 PRO A 95 8.459 2.590 -1.128 1.00 44.42 H new ATOM 0 HD3 PRO A 95 8.241 3.955 -0.052 1.00 44.42 H new ATOM 1277 N LEU A 96 9.777 -0.146 0.651 1.00 12.12 N ATOM 1278 CA LEU A 96 10.072 -1.540 0.425 1.00 74.25 C ATOM 1279 C LEU A 96 11.566 -1.764 0.328 1.00 70.10 C ATOM 1280 O LEU A 96 12.104 -2.731 0.868 1.00 55.44 O ATOM 1281 CB LEU A 96 9.380 -2.029 -0.852 1.00 3.23 C ATOM 1282 CG LEU A 96 7.875 -1.778 -0.939 1.00 55.23 C ATOM 1283 CD1 LEU A 96 7.310 -2.305 -2.249 1.00 33.53 C ATOM 1284 CD2 LEU A 96 7.138 -2.369 0.251 1.00 13.45 C ATOM 0 H LEU A 96 9.455 0.350 -0.180 1.00 12.12 H new ATOM 0 HA LEU A 96 9.693 -2.111 1.273 1.00 74.25 H new ATOM 0 HB2 LEU A 96 9.858 -1.550 -1.706 1.00 3.23 H new ATOM 0 HB3 LEU A 96 9.555 -3.100 -0.949 1.00 3.23 H new ATOM 0 HG LEU A 96 7.721 -0.699 -0.914 1.00 55.23 H new ATOM 0 HD11 LEU A 96 6.238 -2.114 -2.286 1.00 33.53 H new ATOM 0 HD12 LEU A 96 7.797 -1.802 -3.084 1.00 33.53 H new ATOM 0 HD13 LEU A 96 7.490 -3.378 -2.317 1.00 33.53 H new ATOM 0 HD21 LEU A 96 6.071 -2.170 0.153 1.00 13.45 H new ATOM 0 HD22 LEU A 96 7.305 -3.446 0.284 1.00 13.45 H new ATOM 0 HD23 LEU A 96 7.509 -1.916 1.170 1.00 13.45 H new ATOM 1296 N ASP A 97 12.235 -0.851 -0.368 1.00 62.04 N ATOM 1297 CA ASP A 97 13.629 -1.063 -0.742 1.00 74.45 C ATOM 1298 C ASP A 97 14.590 -0.023 -0.230 1.00 33.25 C ATOM 1299 O ASP A 97 15.797 -0.220 -0.309 1.00 42.30 O ATOM 1300 CB ASP A 97 13.777 -1.174 -2.247 1.00 45.14 C ATOM 1301 CG ASP A 97 13.335 -2.509 -2.777 1.00 72.25 C ATOM 1302 OD1 ASP A 97 12.140 -2.679 -3.041 1.00 70.22 O ATOM 1303 OD2 ASP A 97 14.188 -3.409 -2.914 1.00 21.14 O ATOM 0 H ASP A 97 11.839 0.035 -0.682 1.00 62.04 H new ATOM 0 HA ASP A 97 13.899 -2.000 -0.255 1.00 74.45 H new ATOM 0 HB2 ASP A 97 13.193 -0.387 -2.724 1.00 45.14 H new ATOM 0 HB3 ASP A 97 14.819 -1.007 -2.519 1.00 45.14 H new ATOM 1308 N ASN A 98 14.074 1.083 0.267 1.00 35.04 N ATOM 1309 CA ASN A 98 14.928 2.211 0.711 1.00 30.41 C ATOM 1310 C ASN A 98 15.822 2.724 -0.428 1.00 11.25 C ATOM 1311 O ASN A 98 16.958 3.148 -0.212 1.00 72.21 O ATOM 1312 CB ASN A 98 15.772 1.847 1.949 1.00 11.31 C ATOM 1313 CG ASN A 98 14.949 1.724 3.223 1.00 50.22 C ATOM 1314 OD1 ASN A 98 14.654 2.722 3.888 1.00 4.53 O ATOM 1315 ND2 ASN A 98 14.586 0.511 3.584 1.00 24.22 N ATOM 0 H ASN A 98 13.073 1.243 0.381 1.00 35.04 H new ATOM 0 HA ASN A 98 14.255 3.018 1.001 1.00 30.41 H new ATOM 0 HB2 ASN A 98 16.287 0.904 1.765 1.00 11.31 H new ATOM 0 HB3 ASN A 98 16.540 2.607 2.093 1.00 11.31 H new ATOM 0 HD21 ASN A 98 14.044 0.374 4.437 1.00 24.22 H new ATOM 0 HD22 ASN A 98 14.847 -0.291 3.011 1.00 24.22 H new ATOM 1322 N ARG A 99 15.286 2.681 -1.637 1.00 42.13 N ATOM 1323 CA ARG A 99 15.945 3.203 -2.837 1.00 44.02 C ATOM 1324 C ARG A 99 15.288 4.529 -3.133 1.00 52.14 C ATOM 1325 O ARG A 99 14.178 4.735 -2.701 1.00 11.41 O ATOM 1326 CB ARG A 99 15.685 2.270 -4.023 1.00 74.13 C ATOM 1327 CG ARG A 99 16.257 0.877 -3.875 1.00 21.34 C ATOM 1328 CD ARG A 99 15.888 0.009 -5.074 1.00 61.45 C ATOM 1329 NE ARG A 99 16.343 -1.382 -4.929 1.00 34.35 N ATOM 1330 CZ ARG A 99 15.975 -2.398 -5.737 1.00 2.50 C ATOM 1331 NH1 ARG A 99 15.211 -2.174 -6.799 1.00 44.24 N ATOM 1332 NH2 ARG A 99 16.388 -3.629 -5.484 1.00 34.52 N ATOM 0 H ARG A 99 14.367 2.278 -1.822 1.00 42.13 H new ATOM 0 HA ARG A 99 17.020 3.292 -2.682 1.00 44.02 H new ATOM 0 HB2 ARG A 99 14.609 2.191 -4.175 1.00 74.13 H new ATOM 0 HB3 ARG A 99 16.101 2.724 -4.922 1.00 74.13 H new ATOM 0 HG2 ARG A 99 17.341 0.933 -3.781 1.00 21.34 H new ATOM 0 HG3 ARG A 99 15.881 0.420 -2.960 1.00 21.34 H new ATOM 0 HD2 ARG A 99 14.806 0.021 -5.207 1.00 61.45 H new ATOM 0 HD3 ARG A 99 16.325 0.438 -5.976 1.00 61.45 H new ATOM 0 HE ARG A 99 16.982 -1.594 -4.163 1.00 34.35 H new ATOM 0 HH11 ARG A 99 14.897 -1.227 -7.011 1.00 44.24 H new ATOM 0 HH12 ARG A 99 14.938 -2.949 -7.404 1.00 44.24 H new ATOM 0 HH21 ARG A 99 16.985 -3.811 -4.677 1.00 34.52 H new ATOM 0 HH22 ARG A 99 16.109 -4.396 -6.095 1.00 34.52 H new ATOM 1346 N GLU A 100 15.940 5.418 -3.846 1.00 51.15 N ATOM 1347 CA GLU A 100 15.329 6.711 -4.132 1.00 32.21 C ATOM 1348 C GLU A 100 14.039 6.524 -4.923 1.00 24.33 C ATOM 1349 O GLU A 100 14.041 5.920 -6.006 1.00 52.10 O ATOM 1350 CB GLU A 100 16.285 7.616 -4.913 1.00 23.43 C ATOM 1351 CG GLU A 100 15.698 8.988 -5.232 1.00 70.34 C ATOM 1352 CD GLU A 100 16.643 9.871 -6.007 1.00 0.12 C ATOM 1353 OE1 GLU A 100 16.766 9.691 -7.226 1.00 53.42 O ATOM 1354 OE2 GLU A 100 17.257 10.771 -5.397 1.00 73.04 O ATOM 0 H GLU A 100 16.873 5.282 -4.235 1.00 51.15 H new ATOM 0 HA GLU A 100 15.103 7.189 -3.179 1.00 32.21 H new ATOM 0 HB2 GLU A 100 17.201 7.746 -4.337 1.00 23.43 H new ATOM 0 HB3 GLU A 100 16.561 7.122 -5.845 1.00 23.43 H new ATOM 0 HG2 GLU A 100 14.779 8.859 -5.804 1.00 70.34 H new ATOM 0 HG3 GLU A 100 15.427 9.486 -4.301 1.00 70.34 H new ATOM 1361 N TRP A 101 12.941 7.032 -4.389 1.00 21.35 N ATOM 1362 CA TRP A 101 11.697 6.960 -5.087 1.00 64.20 C ATOM 1363 C TRP A 101 11.622 8.093 -6.093 1.00 25.11 C ATOM 1364 O TRP A 101 11.816 9.259 -5.739 1.00 43.01 O ATOM 1365 CB TRP A 101 10.492 7.037 -4.113 1.00 42.20 C ATOM 1366 CG TRP A 101 9.197 7.299 -4.827 1.00 31.05 C ATOM 1367 CD1 TRP A 101 8.690 8.515 -5.173 1.00 70.51 C ATOM 1368 CD2 TRP A 101 8.262 6.337 -5.296 1.00 41.32 C ATOM 1369 NE1 TRP A 101 7.506 8.366 -5.838 1.00 62.51 N ATOM 1370 CE2 TRP A 101 7.216 7.040 -5.924 1.00 72.10 C ATOM 1371 CE3 TRP A 101 8.208 4.955 -5.246 1.00 62.32 C ATOM 1372 CZ2 TRP A 101 6.130 6.404 -6.501 1.00 44.12 C ATOM 1373 CZ3 TRP A 101 7.127 4.317 -5.820 1.00 51.24 C ATOM 1374 CH2 TRP A 101 6.101 5.043 -6.441 1.00 2.41 C ATOM 0 H TRP A 101 12.899 7.493 -3.480 1.00 21.35 H new ATOM 0 HA TRP A 101 11.646 6.000 -5.601 1.00 64.20 H new ATOM 0 HB2 TRP A 101 10.416 6.102 -3.559 1.00 42.20 H new ATOM 0 HB3 TRP A 101 10.668 7.827 -3.383 1.00 42.20 H new ATOM 0 HD1 TRP A 101 9.158 9.463 -4.953 1.00 70.51 H new ATOM 0 HE1 TRP A 101 6.934 9.124 -6.209 1.00 62.51 H new ATOM 0 HE3 TRP A 101 8.994 4.389 -4.769 1.00 62.32 H new ATOM 0 HZ2 TRP A 101 5.339 6.963 -6.979 1.00 44.12 H new ATOM 0 HZ3 TRP A 101 7.071 3.239 -5.790 1.00 51.24 H new ATOM 0 HH2 TRP A 101 5.270 4.512 -6.881 1.00 2.41 H new ATOM 1385 N GLU A 102 11.368 7.757 -7.334 1.00 1.21 N ATOM 1386 CA GLU A 102 11.050 8.747 -8.329 1.00 54.12 C ATOM 1387 C GLU A 102 9.701 8.449 -8.932 1.00 24.24 C ATOM 1388 O GLU A 102 9.367 7.283 -9.182 1.00 1.34 O ATOM 1389 CB GLU A 102 12.121 8.867 -9.415 1.00 21.41 C ATOM 1390 CG GLU A 102 13.441 9.424 -8.925 1.00 2.43 C ATOM 1391 CD GLU A 102 14.409 9.669 -10.053 1.00 21.22 C ATOM 1392 OE1 GLU A 102 14.355 10.760 -10.659 1.00 23.34 O ATOM 1393 OE2 GLU A 102 15.221 8.783 -10.362 1.00 14.55 O ATOM 0 H GLU A 102 11.376 6.797 -7.679 1.00 1.21 H new ATOM 0 HA GLU A 102 11.019 9.714 -7.828 1.00 54.12 H new ATOM 0 HB2 GLU A 102 12.294 7.883 -9.850 1.00 21.41 H new ATOM 0 HB3 GLU A 102 11.743 9.506 -10.213 1.00 21.41 H new ATOM 0 HG2 GLU A 102 13.264 10.358 -8.391 1.00 2.43 H new ATOM 0 HG3 GLU A 102 13.885 8.729 -8.212 1.00 2.43 H new ATOM 1400 N PHE A 103 8.930 9.489 -9.158 1.00 51.42 N ATOM 1401 CA PHE A 103 7.601 9.339 -9.686 1.00 64.52 C ATOM 1402 C PHE A 103 7.645 8.978 -11.144 1.00 34.51 C ATOM 1403 O PHE A 103 8.338 9.619 -11.939 1.00 4.30 O ATOM 1404 CB PHE A 103 6.803 10.641 -9.560 1.00 2.43 C ATOM 1405 CG PHE A 103 6.360 11.012 -8.185 1.00 54.45 C ATOM 1406 CD1 PHE A 103 5.181 10.510 -7.672 1.00 63.52 C ATOM 1407 CD2 PHE A 103 7.105 11.881 -7.419 1.00 34.34 C ATOM 1408 CE1 PHE A 103 4.751 10.867 -6.411 1.00 54.42 C ATOM 1409 CE2 PHE A 103 6.684 12.247 -6.156 1.00 32.54 C ATOM 1410 CZ PHE A 103 5.502 11.739 -5.654 1.00 75.34 C ATOM 0 H PHE A 103 9.208 10.454 -8.981 1.00 51.42 H new ATOM 0 HA PHE A 103 7.122 8.548 -9.109 1.00 64.52 H new ATOM 0 HB2 PHE A 103 7.411 11.455 -9.955 1.00 2.43 H new ATOM 0 HB3 PHE A 103 5.921 10.565 -10.195 1.00 2.43 H new ATOM 0 HD1 PHE A 103 4.588 9.830 -8.265 1.00 63.52 H new ATOM 0 HD2 PHE A 103 8.029 12.281 -7.811 1.00 34.34 H new ATOM 0 HE1 PHE A 103 3.829 10.464 -6.019 1.00 54.42 H new ATOM 0 HE2 PHE A 103 7.277 12.928 -5.563 1.00 32.54 H new ATOM 0 HZ PHE A 103 5.167 12.025 -4.668 1.00 75.34 H new ATOM 1420 N GLN A 104 6.916 7.966 -11.489 1.00 33.25 N ATOM 1421 CA GLN A 104 6.623 7.667 -12.852 1.00 40.22 C ATOM 1422 C GLN A 104 5.181 8.082 -13.058 1.00 43.44 C ATOM 1423 O GLN A 104 4.264 7.434 -12.542 1.00 22.10 O ATOM 1424 CB GLN A 104 6.790 6.169 -13.115 1.00 72.32 C ATOM 1425 CG GLN A 104 6.566 5.764 -14.559 1.00 33.24 C ATOM 1426 CD GLN A 104 6.734 4.280 -14.775 1.00 32.32 C ATOM 1427 OE1 GLN A 104 5.790 3.512 -14.639 1.00 61.13 O ATOM 1428 NE2 GLN A 104 7.929 3.874 -15.124 1.00 13.42 N ATOM 0 H GLN A 104 6.502 7.315 -10.822 1.00 33.25 H new ATOM 0 HA GLN A 104 7.294 8.189 -13.534 1.00 40.22 H new ATOM 0 HB2 GLN A 104 7.794 5.869 -12.816 1.00 72.32 H new ATOM 0 HB3 GLN A 104 6.092 5.620 -12.483 1.00 72.32 H new ATOM 0 HG2 GLN A 104 5.563 6.061 -14.865 1.00 33.24 H new ATOM 0 HG3 GLN A 104 7.267 6.303 -15.197 1.00 33.24 H new ATOM 0 HE21 GLN A 104 8.687 4.549 -15.226 1.00 13.42 H new ATOM 0 HE22 GLN A 104 8.102 2.883 -15.294 1.00 13.42 H new