USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=15 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 171:sc= 0.574 USER MOD Set 1.2: A 77 HIS : no HE2:sc= -4.55! X(o=-3.7!,f=-3.6) USER MOD Set 1.3: A 94 CYS SG : rot 174:sc= 0.259 USER MOD Set 2.1: A 42 CYS SG : rot 30:sc= 1.15 USER MOD Set 2.2: A 45 CYS SG : rot -63:sc= -2.34! USER MOD Set 2.3: A 47 ASN : amide:sc= -0.59 X(o=-3.5,f=-3.4) USER MOD Set 2.4: A 53 CYS SG : rot 100:sc= 1.78 USER MOD Set 2.5: A 56 CYS SG : rot -159:sc= -3.42! USER MOD Set 2.6: A 68 CYS SG : rot -71:sc= 1.7 USER MOD Set 2.7: A 69 THR OG1 : rot 48:sc= -0.748 USER MOD Set 2.8: A 80 HIS : no HE2:sc= -0.781 K(o=-3.5,f=-9!) USER MOD Set 2.9: A 82 HIS : no HE2:sc= 0.342 K(o=-3.5,f=-7.6!) USER MOD Set 2.10: A 83 CYS SG : rot -169:sc= -0.601 USER MOD Single : A 41 ASN : amide:sc=-0.00801 K(o=-0.008,f=-1.9!) USER MOD Single : A 48 HIS : no HD1:sc= 0.573 K(o=0.57,f=-3.4!) USER MOD Single : A 50 MET CE :methyl 166:sc= -0.119 (180deg=-0.433) USER MOD Single : A 57 GLN : amide:sc= 0.902 K(o=0.9,f=-1.1) USER MOD Single : A 76 ASN : amide:sc= -0.198 K(o=-0.2,f=-1.1) USER MOD Single : A 85 SER OG : rot 92:sc= 1.25 USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0 USER MOD Single : A 92 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 98 ASN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 104 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 436 N ASP A 40 1.292 -5.228 -6.601 1.00 31.41 N ATOM 437 CA ASP A 40 -0.070 -5.254 -7.143 1.00 41.41 C ATOM 438 C ASP A 40 -1.040 -4.783 -6.078 1.00 22.55 C ATOM 439 O ASP A 40 -2.262 -4.925 -6.188 1.00 24.34 O ATOM 440 CB ASP A 40 -0.448 -6.638 -7.611 1.00 2.10 C ATOM 441 CG ASP A 40 -1.721 -6.681 -8.453 1.00 62.15 C ATOM 442 OD1 ASP A 40 -1.707 -6.169 -9.593 1.00 1.31 O ATOM 443 OD2 ASP A 40 -2.731 -7.258 -7.993 1.00 64.24 O ATOM 0 HA ASP A 40 -0.114 -4.588 -8.005 1.00 41.41 H new ATOM 0 HB2 ASP A 40 0.375 -7.051 -8.194 1.00 2.10 H new ATOM 0 HB3 ASP A 40 -0.578 -7.282 -6.741 1.00 2.10 H new ATOM 448 N ASN A 41 -0.492 -4.241 -5.035 1.00 14.35 N ATOM 449 CA ASN A 41 -1.254 -3.587 -4.034 1.00 54.41 C ATOM 450 C ASN A 41 -0.428 -2.471 -3.467 1.00 51.12 C ATOM 451 O ASN A 41 0.783 -2.428 -3.657 1.00 1.33 O ATOM 452 CB ASN A 41 -1.728 -4.556 -2.922 1.00 50.22 C ATOM 453 CG ASN A 41 -0.617 -5.170 -2.076 1.00 52.54 C ATOM 454 OD1 ASN A 41 0.507 -5.338 -2.519 1.00 54.11 O ATOM 455 ND2 ASN A 41 -0.945 -5.518 -0.848 1.00 41.41 N ATOM 0 H ASN A 41 0.513 -4.244 -4.859 1.00 14.35 H new ATOM 0 HA ASN A 41 -2.162 -3.189 -4.487 1.00 54.41 H new ATOM 0 HB2 ASN A 41 -2.411 -4.020 -2.262 1.00 50.22 H new ATOM 0 HB3 ASN A 41 -2.298 -5.362 -3.384 1.00 50.22 H new ATOM 0 HD21 ASN A 41 -0.249 -5.943 -0.235 1.00 41.41 H new ATOM 0 HD22 ASN A 41 -1.895 -5.363 -0.510 1.00 41.41 H new ATOM 462 N CYS A 42 -1.072 -1.563 -2.809 1.00 52.44 N ATOM 463 CA CYS A 42 -0.395 -0.481 -2.177 1.00 2.41 C ATOM 464 C CYS A 42 0.017 -0.953 -0.814 1.00 44.25 C ATOM 465 O CYS A 42 -0.828 -1.195 0.017 1.00 42.20 O ATOM 466 CB CYS A 42 -1.365 0.681 -2.028 1.00 11.05 C ATOM 467 SG CYS A 42 -0.630 2.245 -1.467 1.00 22.02 S ATOM 0 H CYS A 42 -2.086 -1.552 -2.695 1.00 52.44 H new ATOM 0 HA CYS A 42 0.470 -0.161 -2.758 1.00 2.41 H new ATOM 0 HB2 CYS A 42 -1.851 0.852 -2.989 1.00 11.05 H new ATOM 0 HB3 CYS A 42 -2.145 0.393 -1.323 1.00 11.05 H new ATOM 0 HG CYS A 42 0.603 2.315 -1.873 1.00 22.02 H new ATOM 472 N ALA A 43 1.291 -1.074 -0.583 1.00 60.41 N ATOM 473 CA ALA A 43 1.770 -1.619 0.680 1.00 1.32 C ATOM 474 C ALA A 43 1.634 -0.587 1.775 1.00 33.15 C ATOM 475 O ALA A 43 1.644 -0.908 2.964 1.00 43.30 O ATOM 476 CB ALA A 43 3.220 -2.057 0.546 1.00 4.13 C ATOM 0 H ALA A 43 2.024 -0.808 -1.240 1.00 60.41 H new ATOM 0 HA ALA A 43 1.166 -2.488 0.940 1.00 1.32 H new ATOM 0 HB1 ALA A 43 3.567 -2.463 1.496 1.00 4.13 H new ATOM 0 HB2 ALA A 43 3.299 -2.823 -0.226 1.00 4.13 H new ATOM 0 HB3 ALA A 43 3.835 -1.200 0.271 1.00 4.13 H new ATOM 482 N ILE A 44 1.497 0.660 1.362 1.00 14.34 N ATOM 483 CA ILE A 44 1.466 1.772 2.286 1.00 24.42 C ATOM 484 C ILE A 44 0.172 1.763 3.108 1.00 12.21 C ATOM 485 O ILE A 44 0.193 1.925 4.325 1.00 21.31 O ATOM 486 CB ILE A 44 1.611 3.088 1.520 1.00 35.23 C ATOM 487 CG1 ILE A 44 2.892 3.014 0.688 1.00 32.31 C ATOM 488 CG2 ILE A 44 1.662 4.269 2.480 1.00 12.25 C ATOM 489 CD1 ILE A 44 3.154 4.229 -0.164 1.00 21.02 C ATOM 0 H ILE A 44 1.405 0.926 0.382 1.00 14.34 H new ATOM 0 HA ILE A 44 2.302 1.674 2.979 1.00 24.42 H new ATOM 0 HB ILE A 44 0.750 3.236 0.869 1.00 35.23 H new ATOM 0 HG12 ILE A 44 3.738 2.867 1.359 1.00 32.31 H new ATOM 0 HG13 ILE A 44 2.841 2.137 0.042 1.00 32.31 H new ATOM 0 HG21 ILE A 44 1.765 5.194 1.913 1.00 12.25 H new ATOM 0 HG22 ILE A 44 0.743 4.302 3.065 1.00 12.25 H new ATOM 0 HG23 ILE A 44 2.514 4.157 3.150 1.00 12.25 H new ATOM 0 HD11 ILE A 44 4.082 4.091 -0.719 1.00 21.02 H new ATOM 0 HD12 ILE A 44 2.329 4.368 -0.863 1.00 21.02 H new ATOM 0 HD13 ILE A 44 3.241 5.109 0.474 1.00 21.02 H new ATOM 501 N CYS A 45 -0.942 1.537 2.434 1.00 70.12 N ATOM 502 CA CYS A 45 -2.235 1.436 3.098 1.00 30.14 C ATOM 503 C CYS A 45 -2.621 -0.023 3.247 1.00 22.52 C ATOM 504 O CYS A 45 -3.436 -0.396 4.103 1.00 3.22 O ATOM 505 CB CYS A 45 -3.287 2.165 2.261 1.00 73.01 C ATOM 506 SG CYS A 45 -3.391 1.591 0.546 1.00 23.10 S ATOM 0 H CYS A 45 -0.979 1.419 1.422 1.00 70.12 H new ATOM 0 HA CYS A 45 -2.175 1.891 4.087 1.00 30.14 H new ATOM 0 HB2 CYS A 45 -4.261 2.043 2.734 1.00 73.01 H new ATOM 0 HB3 CYS A 45 -3.063 3.232 2.263 1.00 73.01 H new ATOM 0 HG CYS A 45 -2.265 1.827 -0.060 1.00 23.10 H new ATOM 511 N ARG A 46 -2.036 -0.830 2.377 1.00 13.40 N ATOM 512 CA ARG A 46 -2.269 -2.250 2.279 1.00 52.45 C ATOM 513 C ARG A 46 -3.658 -2.493 1.720 1.00 72.44 C ATOM 514 O ARG A 46 -4.513 -3.164 2.307 1.00 12.01 O ATOM 515 CB ARG A 46 -1.972 -2.980 3.588 1.00 45.02 C ATOM 516 CG ARG A 46 -2.091 -4.487 3.514 1.00 13.12 C ATOM 517 CD ARG A 46 -1.637 -5.120 4.806 1.00 1.12 C ATOM 518 NE ARG A 46 -2.452 -4.688 5.940 1.00 52.34 N ATOM 519 CZ ARG A 46 -2.346 -5.164 7.178 1.00 33.12 C ATOM 520 NH1 ARG A 46 -1.538 -6.188 7.441 1.00 34.25 N ATOM 521 NH2 ARG A 46 -3.080 -4.637 8.148 1.00 55.54 N ATOM 0 H ARG A 46 -1.358 -0.493 1.694 1.00 13.40 H new ATOM 0 HA ARG A 46 -1.561 -2.688 1.576 1.00 52.45 H new ATOM 0 HB2 ARG A 46 -0.962 -2.724 3.909 1.00 45.02 H new ATOM 0 HB3 ARG A 46 -2.653 -2.613 4.355 1.00 45.02 H new ATOM 0 HG2 ARG A 46 -3.125 -4.766 3.310 1.00 13.12 H new ATOM 0 HG3 ARG A 46 -1.490 -4.864 2.687 1.00 13.12 H new ATOM 0 HD2 ARG A 46 -1.686 -6.205 4.716 1.00 1.12 H new ATOM 0 HD3 ARG A 46 -0.594 -4.863 4.990 1.00 1.12 H new ATOM 0 HE ARG A 46 -3.154 -3.968 5.770 1.00 52.34 H new ATOM 0 HH11 ARG A 46 -0.994 -6.614 6.691 1.00 34.25 H new ATOM 0 HH12 ARG A 46 -1.463 -6.547 8.393 1.00 34.25 H new ATOM 0 HH21 ARG A 46 -3.722 -3.871 7.943 1.00 55.54 H new ATOM 0 HH22 ARG A 46 -3.003 -4.998 9.099 1.00 55.54 H new ATOM 535 N ASN A 47 -3.871 -1.855 0.590 1.00 74.20 N ATOM 536 CA ASN A 47 -5.070 -1.967 -0.198 1.00 34.42 C ATOM 537 C ASN A 47 -4.675 -2.285 -1.617 1.00 62.31 C ATOM 538 O ASN A 47 -3.532 -2.075 -1.985 1.00 13.21 O ATOM 539 CB ASN A 47 -5.858 -0.673 -0.129 1.00 12.30 C ATOM 540 CG ASN A 47 -6.634 -0.529 1.165 1.00 54.24 C ATOM 541 OD1 ASN A 47 -7.779 -0.957 1.263 1.00 43.04 O ATOM 542 ND2 ASN A 47 -6.016 0.056 2.171 1.00 42.32 N ATOM 0 H ASN A 47 -3.184 -1.220 0.183 1.00 74.20 H new ATOM 0 HA ASN A 47 -5.707 -2.763 0.188 1.00 34.42 H new ATOM 0 HB2 ASN A 47 -5.175 0.170 -0.234 1.00 12.30 H new ATOM 0 HB3 ASN A 47 -6.550 -0.629 -0.970 1.00 12.30 H new ATOM 0 HD21 ASN A 47 -6.491 0.165 3.067 1.00 42.32 H new ATOM 0 HD22 ASN A 47 -5.063 0.400 2.053 1.00 42.32 H new ATOM 549 N HIS A 48 -5.602 -2.767 -2.419 1.00 64.12 N ATOM 550 CA HIS A 48 -5.249 -3.312 -3.725 1.00 2.44 C ATOM 551 C HIS A 48 -4.763 -2.217 -4.693 1.00 51.34 C ATOM 552 O HIS A 48 -5.081 -1.029 -4.523 1.00 61.04 O ATOM 553 CB HIS A 48 -6.403 -4.120 -4.329 1.00 52.32 C ATOM 554 CG HIS A 48 -5.950 -5.012 -5.446 1.00 21.20 C ATOM 555 ND1 HIS A 48 -6.440 -4.949 -6.725 1.00 25.31 N ATOM 556 CD2 HIS A 48 -5.001 -5.978 -5.458 1.00 53.42 C ATOM 557 CE1 HIS A 48 -5.812 -5.842 -7.476 1.00 63.34 C ATOM 558 NE2 HIS A 48 -4.937 -6.475 -6.731 1.00 62.02 N ATOM 0 H HIS A 48 -6.597 -2.795 -2.198 1.00 64.12 H new ATOM 0 HA HIS A 48 -4.415 -3.996 -3.569 1.00 2.44 H new ATOM 0 HB2 HIS A 48 -6.867 -4.725 -3.550 1.00 52.32 H new ATOM 0 HB3 HIS A 48 -7.167 -3.437 -4.700 1.00 52.32 H new ATOM 0 HD2 HIS A 48 -4.404 -6.298 -4.617 1.00 53.42 H new ATOM 0 HE1 HIS A 48 -5.991 -6.019 -8.526 1.00 63.34 H new ATOM 0 HE2 HIS A 48 -4.312 -7.216 -7.049 1.00 62.02 H new ATOM 566 N ILE A 49 -3.981 -2.622 -5.692 1.00 10.24 N ATOM 567 CA ILE A 49 -3.371 -1.691 -6.612 1.00 25.23 C ATOM 568 C ILE A 49 -4.408 -0.871 -7.369 1.00 34.44 C ATOM 569 O ILE A 49 -5.451 -1.394 -7.781 1.00 43.34 O ATOM 570 CB ILE A 49 -2.423 -2.376 -7.640 1.00 50.24 C ATOM 571 CG1 ILE A 49 -1.531 -1.336 -8.309 1.00 23.43 C ATOM 572 CG2 ILE A 49 -3.198 -3.176 -8.686 1.00 43.40 C ATOM 573 CD1 ILE A 49 -0.617 -0.636 -7.327 1.00 3.12 C ATOM 0 H ILE A 49 -3.759 -3.600 -5.878 1.00 10.24 H new ATOM 0 HA ILE A 49 -2.774 -1.031 -5.983 1.00 25.23 H new ATOM 0 HB ILE A 49 -1.797 -3.082 -7.094 1.00 50.24 H new ATOM 0 HG12 ILE A 49 -0.929 -1.820 -9.079 1.00 23.43 H new ATOM 0 HG13 ILE A 49 -2.155 -0.596 -8.810 1.00 23.43 H new ATOM 0 HG21 ILE A 49 -2.498 -3.637 -9.383 1.00 43.40 H new ATOM 0 HG22 ILE A 49 -3.782 -3.952 -8.191 1.00 43.40 H new ATOM 0 HG23 ILE A 49 -3.867 -2.510 -9.231 1.00 43.40 H new ATOM 0 HD11 ILE A 49 -0.004 0.094 -7.857 1.00 3.12 H new ATOM 0 HD12 ILE A 49 -1.216 -0.127 -6.572 1.00 3.12 H new ATOM 0 HD13 ILE A 49 0.029 -1.370 -6.844 1.00 3.12 H new ATOM 585 N MET A 50 -4.119 0.417 -7.506 1.00 12.21 N ATOM 586 CA MET A 50 -4.908 1.337 -8.322 1.00 30.14 C ATOM 587 C MET A 50 -6.405 1.276 -7.955 1.00 55.22 C ATOM 588 O MET A 50 -7.265 1.479 -8.784 1.00 11.43 O ATOM 589 CB MET A 50 -4.649 1.024 -9.814 1.00 31.23 C ATOM 590 CG MET A 50 -5.256 2.006 -10.815 1.00 72.42 C ATOM 591 SD MET A 50 -4.730 1.681 -12.514 1.00 70.45 S ATOM 592 CE MET A 50 -5.304 0.000 -12.754 1.00 23.31 C ATOM 0 H MET A 50 -3.321 0.859 -7.049 1.00 12.21 H new ATOM 0 HA MET A 50 -4.598 2.363 -8.124 1.00 30.14 H new ATOM 0 HB2 MET A 50 -3.572 0.988 -9.976 1.00 31.23 H new ATOM 0 HB3 MET A 50 -5.037 0.028 -10.030 1.00 31.23 H new ATOM 0 HG2 MET A 50 -6.343 1.951 -10.758 1.00 72.42 H new ATOM 0 HG3 MET A 50 -4.973 3.022 -10.539 1.00 72.42 H new ATOM 0 HE1 MET A 50 -5.276 -0.246 -13.816 1.00 23.31 H new ATOM 0 HE2 MET A 50 -4.659 -0.687 -12.206 1.00 23.31 H new ATOM 0 HE3 MET A 50 -6.326 -0.091 -12.387 1.00 23.31 H new ATOM 602 N ASP A 51 -6.685 1.007 -6.687 1.00 40.33 N ATOM 603 CA ASP A 51 -8.058 0.945 -6.174 1.00 33.54 C ATOM 604 C ASP A 51 -8.209 1.992 -5.037 1.00 40.42 C ATOM 605 O ASP A 51 -7.399 2.927 -4.957 1.00 74.54 O ATOM 606 CB ASP A 51 -8.325 -0.492 -5.663 1.00 13.51 C ATOM 607 CG ASP A 51 -9.774 -0.787 -5.339 1.00 71.45 C ATOM 608 OD1 ASP A 51 -10.544 -1.114 -6.259 1.00 72.30 O ATOM 609 OD2 ASP A 51 -10.145 -0.691 -4.162 1.00 13.03 O ATOM 0 H ASP A 51 -5.972 0.825 -5.981 1.00 40.33 H new ATOM 0 HA ASP A 51 -8.786 1.176 -6.952 1.00 33.54 H new ATOM 0 HB2 ASP A 51 -7.983 -1.201 -6.417 1.00 13.51 H new ATOM 0 HB3 ASP A 51 -7.725 -0.663 -4.770 1.00 13.51 H new ATOM 614 N LEU A 52 -9.226 1.850 -4.190 1.00 54.23 N ATOM 615 CA LEU A 52 -9.466 2.725 -3.031 1.00 61.34 C ATOM 616 C LEU A 52 -8.418 2.468 -1.924 1.00 5.14 C ATOM 617 O LEU A 52 -7.945 1.337 -1.754 1.00 1.31 O ATOM 618 CB LEU A 52 -10.871 2.437 -2.499 1.00 64.13 C ATOM 619 CG LEU A 52 -12.028 2.888 -3.399 1.00 53.21 C ATOM 620 CD1 LEU A 52 -13.339 2.257 -2.966 1.00 71.40 C ATOM 621 CD2 LEU A 52 -12.155 4.406 -3.340 1.00 2.24 C ATOM 0 H LEU A 52 -9.923 1.111 -4.287 1.00 54.23 H new ATOM 0 HA LEU A 52 -9.381 3.768 -3.335 1.00 61.34 H new ATOM 0 HB2 LEU A 52 -10.963 1.364 -2.331 1.00 64.13 H new ATOM 0 HB3 LEU A 52 -10.979 2.922 -1.529 1.00 64.13 H new ATOM 0 HG LEU A 52 -11.813 2.568 -4.418 1.00 53.21 H new ATOM 0 HD11 LEU A 52 -14.140 2.596 -3.623 1.00 71.40 H new ATOM 0 HD12 LEU A 52 -13.257 1.172 -3.024 1.00 71.40 H new ATOM 0 HD13 LEU A 52 -13.562 2.550 -1.940 1.00 71.40 H new ATOM 0 HD21 LEU A 52 -12.977 4.727 -3.979 1.00 2.24 H new ATOM 0 HD22 LEU A 52 -12.352 4.715 -2.313 1.00 2.24 H new ATOM 0 HD23 LEU A 52 -11.227 4.862 -3.685 1.00 2.24 H new ATOM 633 N CYS A 53 -8.029 3.526 -1.212 1.00 61.32 N ATOM 634 CA CYS A 53 -7.045 3.430 -0.128 1.00 63.12 C ATOM 635 C CYS A 53 -7.717 3.037 1.207 1.00 44.33 C ATOM 636 O CYS A 53 -8.880 2.630 1.228 1.00 13.54 O ATOM 637 CB CYS A 53 -6.330 4.780 0.044 1.00 54.21 C ATOM 638 SG CYS A 53 -5.743 5.544 -1.503 1.00 31.23 S ATOM 0 H CYS A 53 -8.383 4.470 -1.367 1.00 61.32 H new ATOM 0 HA CYS A 53 -6.326 2.656 -0.394 1.00 63.12 H new ATOM 0 HB2 CYS A 53 -7.010 5.474 0.539 1.00 54.21 H new ATOM 0 HB3 CYS A 53 -5.478 4.640 0.709 1.00 54.21 H new ATOM 0 HG CYS A 53 -6.579 6.467 -1.876 1.00 31.23 H new ATOM 643 N ILE A 54 -6.958 3.190 2.317 1.00 52.22 N ATOM 644 CA ILE A 54 -7.401 2.862 3.697 1.00 13.23 C ATOM 645 C ILE A 54 -8.773 3.402 4.032 1.00 42.13 C ATOM 646 O ILE A 54 -9.784 2.698 3.967 1.00 53.34 O ATOM 647 CB ILE A 54 -6.414 3.427 4.759 1.00 51.44 C ATOM 648 CG1 ILE A 54 -5.737 4.724 4.260 1.00 70.13 C ATOM 649 CG2 ILE A 54 -5.416 2.388 5.228 1.00 31.44 C ATOM 650 CD1 ILE A 54 -4.786 5.345 5.249 1.00 23.13 C ATOM 0 H ILE A 54 -6.005 3.551 2.281 1.00 52.22 H new ATOM 0 HA ILE A 54 -7.430 1.773 3.725 1.00 13.23 H new ATOM 0 HB ILE A 54 -6.999 3.693 5.639 1.00 51.44 H new ATOM 0 HG12 ILE A 54 -5.195 4.507 3.340 1.00 70.13 H new ATOM 0 HG13 ILE A 54 -6.510 5.451 4.011 1.00 70.13 H new ATOM 0 HG21 ILE A 54 -4.750 2.831 5.968 1.00 31.44 H new ATOM 0 HG22 ILE A 54 -5.948 1.548 5.675 1.00 31.44 H new ATOM 0 HG23 ILE A 54 -4.831 2.036 4.378 1.00 31.44 H new ATOM 0 HD11 ILE A 54 -4.355 6.250 4.820 1.00 23.13 H new ATOM 0 HD12 ILE A 54 -5.325 5.597 6.163 1.00 23.13 H new ATOM 0 HD13 ILE A 54 -3.989 4.638 5.481 1.00 23.13 H new ATOM 662 N GLU A 55 -8.796 4.639 4.430 1.00 60.10 N ATOM 663 CA GLU A 55 -9.990 5.306 4.798 1.00 34.42 C ATOM 664 C GLU A 55 -10.812 5.574 3.589 1.00 55.14 C ATOM 665 O GLU A 55 -12.008 5.527 3.654 1.00 64.13 O ATOM 666 CB GLU A 55 -9.674 6.597 5.514 1.00 0.24 C ATOM 667 CG GLU A 55 -8.911 6.383 6.800 1.00 64.12 C ATOM 668 CD GLU A 55 -8.646 7.676 7.534 1.00 14.54 C ATOM 669 OE1 GLU A 55 -8.052 8.594 6.937 1.00 54.14 O ATOM 670 OE2 GLU A 55 -9.030 7.781 8.719 1.00 61.42 O ATOM 0 H GLU A 55 -7.960 5.218 4.507 1.00 60.10 H new ATOM 0 HA GLU A 55 -10.555 4.667 5.476 1.00 34.42 H new ATOM 0 HB2 GLU A 55 -9.091 7.240 4.854 1.00 0.24 H new ATOM 0 HB3 GLU A 55 -10.604 7.123 5.732 1.00 0.24 H new ATOM 0 HG2 GLU A 55 -9.475 5.710 7.446 1.00 64.12 H new ATOM 0 HG3 GLU A 55 -7.963 5.893 6.579 1.00 64.12 H new ATOM 677 N CYS A 56 -10.146 5.804 2.466 1.00 70.21 N ATOM 678 CA CYS A 56 -10.803 6.308 1.261 1.00 55.55 C ATOM 679 C CYS A 56 -12.033 5.490 0.846 1.00 43.14 C ATOM 680 O CYS A 56 -13.053 6.064 0.462 1.00 2.25 O ATOM 681 CB CYS A 56 -9.805 6.348 0.124 1.00 44.53 C ATOM 682 SG CYS A 56 -8.341 7.363 0.474 1.00 65.31 S ATOM 0 H CYS A 56 -9.143 5.649 2.361 1.00 70.21 H new ATOM 0 HA CYS A 56 -11.164 7.310 1.493 1.00 55.55 H new ATOM 0 HB2 CYS A 56 -9.485 5.331 -0.103 1.00 44.53 H new ATOM 0 HB3 CYS A 56 -10.299 6.734 -0.768 1.00 44.53 H new ATOM 0 HG CYS A 56 -7.775 7.709 -0.644 1.00 65.31 H new ATOM 687 N GLN A 57 -11.949 4.168 0.933 1.00 23.11 N ATOM 688 CA GLN A 57 -13.108 3.334 0.640 1.00 52.25 C ATOM 689 C GLN A 57 -14.279 3.579 1.605 1.00 54.21 C ATOM 690 O GLN A 57 -15.429 3.663 1.183 1.00 34.54 O ATOM 691 CB GLN A 57 -12.727 1.851 0.504 1.00 12.13 C ATOM 692 CG GLN A 57 -11.854 1.282 1.618 1.00 64.52 C ATOM 693 CD GLN A 57 -12.616 0.907 2.871 1.00 73.12 C ATOM 694 OE1 GLN A 57 -13.798 0.562 2.817 1.00 62.12 O ATOM 695 NE2 GLN A 57 -11.948 0.956 3.995 1.00 54.31 N ATOM 0 H GLN A 57 -11.107 3.658 1.199 1.00 23.11 H new ATOM 0 HA GLN A 57 -13.479 3.642 -0.338 1.00 52.25 H new ATOM 0 HB2 GLN A 57 -13.644 1.264 0.452 1.00 12.13 H new ATOM 0 HB3 GLN A 57 -12.207 1.715 -0.444 1.00 12.13 H new ATOM 0 HG2 GLN A 57 -11.335 0.399 1.243 1.00 64.52 H new ATOM 0 HG3 GLN A 57 -11.090 2.015 1.876 1.00 64.52 H new ATOM 0 HE21 GLN A 57 -10.970 1.247 3.995 1.00 54.31 H new ATOM 0 HE22 GLN A 57 -12.405 0.703 4.871 1.00 54.31 H new ATOM 816 N GLU A 67 -10.193 3.840 -8.902 1.00 2.32 N ATOM 817 CA GLU A 67 -8.861 4.165 -8.504 1.00 44.13 C ATOM 818 C GLU A 67 -8.894 5.470 -7.743 1.00 32.12 C ATOM 819 O GLU A 67 -9.284 6.499 -8.285 1.00 41.25 O ATOM 820 CB GLU A 67 -7.932 4.277 -9.724 1.00 40.15 C ATOM 821 CG GLU A 67 -8.416 5.218 -10.818 1.00 3.23 C ATOM 822 CD GLU A 67 -7.394 5.408 -11.910 1.00 5.12 C ATOM 823 OE1 GLU A 67 -7.336 4.572 -12.842 1.00 45.40 O ATOM 824 OE2 GLU A 67 -6.645 6.406 -11.856 1.00 1.31 O ATOM 0 HA GLU A 67 -8.469 3.372 -7.868 1.00 44.13 H new ATOM 0 HB2 GLU A 67 -6.952 4.612 -9.385 1.00 40.15 H new ATOM 0 HB3 GLU A 67 -7.799 3.284 -10.153 1.00 40.15 H new ATOM 0 HG2 GLU A 67 -9.336 4.825 -11.250 1.00 3.23 H new ATOM 0 HG3 GLU A 67 -8.658 6.186 -10.379 1.00 3.23 H new ATOM 831 N CYS A 68 -8.540 5.416 -6.489 1.00 72.24 N ATOM 832 CA CYS A 68 -8.420 6.614 -5.701 1.00 45.14 C ATOM 833 C CYS A 68 -7.345 7.502 -6.314 1.00 61.34 C ATOM 834 O CYS A 68 -7.625 8.590 -6.814 1.00 0.40 O ATOM 835 CB CYS A 68 -8.052 6.248 -4.256 1.00 50.14 C ATOM 836 SG CYS A 68 -7.700 7.675 -3.186 1.00 70.34 S ATOM 0 H CYS A 68 -8.329 4.553 -5.988 1.00 72.24 H new ATOM 0 HA CYS A 68 -9.369 7.151 -5.691 1.00 45.14 H new ATOM 0 HB2 CYS A 68 -8.870 5.675 -3.820 1.00 50.14 H new ATOM 0 HB3 CYS A 68 -7.179 5.596 -4.270 1.00 50.14 H new ATOM 0 HG CYS A 68 -6.572 8.215 -3.540 1.00 70.34 H new ATOM 841 N THR A 69 -6.128 7.011 -6.271 1.00 63.32 N ATOM 842 CA THR A 69 -4.960 7.647 -6.855 1.00 43.21 C ATOM 843 C THR A 69 -3.840 6.607 -6.960 1.00 44.44 C ATOM 844 O THR A 69 -3.610 5.860 -6.011 1.00 3.10 O ATOM 845 CB THR A 69 -4.481 8.807 -5.965 1.00 14.44 C ATOM 846 OG1 THR A 69 -4.812 8.520 -4.604 1.00 20.43 O ATOM 847 CG2 THR A 69 -5.055 10.152 -6.386 1.00 73.35 C ATOM 0 H THR A 69 -5.912 6.126 -5.813 1.00 63.32 H new ATOM 0 HA THR A 69 -5.217 8.038 -7.839 1.00 43.21 H new ATOM 0 HB THR A 69 -3.400 8.890 -6.079 1.00 14.44 H new ATOM 0 HG1 THR A 69 -4.543 7.603 -4.388 1.00 20.43 H new ATOM 0 HG21 THR A 69 -4.681 10.931 -5.721 1.00 73.35 H new ATOM 0 HG22 THR A 69 -4.752 10.372 -7.410 1.00 73.35 H new ATOM 0 HG23 THR A 69 -6.143 10.117 -6.329 1.00 73.35 H new ATOM 855 N VAL A 70 -3.149 6.541 -8.080 1.00 44.43 N ATOM 856 CA VAL A 70 -2.052 5.586 -8.226 1.00 22.34 C ATOM 857 C VAL A 70 -0.850 6.213 -8.939 1.00 41.12 C ATOM 858 O VAL A 70 -1.008 7.099 -9.779 1.00 10.03 O ATOM 859 CB VAL A 70 -2.505 4.286 -8.952 1.00 14.03 C ATOM 860 CG1 VAL A 70 -2.721 4.514 -10.438 1.00 62.10 C ATOM 861 CG2 VAL A 70 -1.532 3.140 -8.697 1.00 2.11 C ATOM 0 H VAL A 70 -3.319 7.127 -8.898 1.00 44.43 H new ATOM 0 HA VAL A 70 -1.741 5.311 -7.218 1.00 22.34 H new ATOM 0 HB VAL A 70 -3.468 4.000 -8.530 1.00 14.03 H new ATOM 0 HG11 VAL A 70 -3.036 3.582 -10.907 1.00 62.10 H new ATOM 0 HG12 VAL A 70 -3.492 5.271 -10.582 1.00 62.10 H new ATOM 0 HG13 VAL A 70 -1.790 4.852 -10.893 1.00 62.10 H new ATOM 0 HG21 VAL A 70 -1.877 2.247 -9.218 1.00 2.11 H new ATOM 0 HG22 VAL A 70 -0.543 3.414 -9.063 1.00 2.11 H new ATOM 0 HG23 VAL A 70 -1.480 2.938 -7.627 1.00 2.11 H new ATOM 871 N ALA A 71 0.341 5.778 -8.559 1.00 42.23 N ATOM 872 CA ALA A 71 1.572 6.230 -9.183 1.00 74.24 C ATOM 873 C ALA A 71 2.547 5.083 -9.276 1.00 43.12 C ATOM 874 O ALA A 71 2.655 4.263 -8.355 1.00 4.24 O ATOM 875 CB ALA A 71 2.185 7.359 -8.381 1.00 43.24 C ATOM 0 H ALA A 71 0.480 5.101 -7.809 1.00 42.23 H new ATOM 0 HA ALA A 71 1.345 6.594 -10.185 1.00 74.24 H new ATOM 0 HB1 ALA A 71 3.107 7.687 -8.861 1.00 43.24 H new ATOM 0 HB2 ALA A 71 1.485 8.193 -8.332 1.00 43.24 H new ATOM 0 HB3 ALA A 71 2.405 7.011 -7.372 1.00 43.24 H new ATOM 881 N TRP A 72 3.266 5.025 -10.377 1.00 34.34 N ATOM 882 CA TRP A 72 4.246 4.000 -10.565 1.00 11.12 C ATOM 883 C TRP A 72 5.617 4.566 -10.240 1.00 73.13 C ATOM 884 O TRP A 72 5.891 5.746 -10.486 1.00 30.52 O ATOM 885 CB TRP A 72 4.255 3.496 -12.008 1.00 12.32 C ATOM 886 CG TRP A 72 2.902 3.199 -12.615 1.00 21.25 C ATOM 887 CD1 TRP A 72 2.436 3.639 -13.819 1.00 21.54 C ATOM 888 CD2 TRP A 72 1.843 2.421 -12.048 1.00 43.33 C ATOM 889 NE1 TRP A 72 1.168 3.174 -14.040 1.00 15.34 N ATOM 890 CE2 TRP A 72 0.775 2.429 -12.969 1.00 32.31 C ATOM 891 CE3 TRP A 72 1.691 1.726 -10.858 1.00 14.23 C ATOM 892 CZ2 TRP A 72 -0.420 1.761 -12.730 1.00 32.30 C ATOM 893 CZ3 TRP A 72 0.501 1.062 -10.625 1.00 53.02 C ATOM 894 CH2 TRP A 72 -0.537 1.083 -11.557 1.00 64.54 C ATOM 0 H TRP A 72 3.183 5.682 -11.152 1.00 34.34 H new ATOM 0 HA TRP A 72 4.000 3.166 -9.908 1.00 11.12 H new ATOM 0 HB2 TRP A 72 4.754 4.240 -12.629 1.00 12.32 H new ATOM 0 HB3 TRP A 72 4.858 2.589 -12.051 1.00 12.32 H new ATOM 0 HD1 TRP A 72 2.990 4.266 -14.502 1.00 21.54 H new ATOM 0 HE1 TRP A 72 0.607 3.356 -14.872 1.00 15.34 H new ATOM 0 HE3 TRP A 72 2.486 1.704 -10.128 1.00 14.23 H new ATOM 0 HZ2 TRP A 72 -1.226 1.780 -13.449 1.00 32.30 H new ATOM 0 HZ3 TRP A 72 0.372 0.516 -9.702 1.00 53.02 H new ATOM 0 HH2 TRP A 72 -1.452 0.550 -11.343 1.00 64.54 H new ATOM 905 N GLY A 73 6.445 3.747 -9.675 1.00 31.13 N ATOM 906 CA GLY A 73 7.780 4.130 -9.356 1.00 21.35 C ATOM 907 C GLY A 73 8.753 3.609 -10.374 1.00 45.02 C ATOM 908 O GLY A 73 8.603 2.483 -10.853 1.00 74.01 O ATOM 0 H GLY A 73 6.211 2.787 -9.421 1.00 31.13 H new ATOM 0 HA2 GLY A 73 7.847 5.217 -9.308 1.00 21.35 H new ATOM 0 HA3 GLY A 73 8.044 3.750 -8.369 1.00 21.35 H new ATOM 912 N VAL A 74 9.767 4.403 -10.689 1.00 25.05 N ATOM 913 CA VAL A 74 10.798 4.020 -11.674 1.00 63.34 C ATOM 914 C VAL A 74 11.570 2.810 -11.153 1.00 52.21 C ATOM 915 O VAL A 74 12.148 2.029 -11.910 1.00 21.00 O ATOM 916 CB VAL A 74 11.792 5.183 -11.913 1.00 31.43 C ATOM 917 CG1 VAL A 74 12.814 4.833 -12.985 1.00 24.03 C ATOM 918 CG2 VAL A 74 11.057 6.456 -12.277 1.00 41.11 C ATOM 0 H VAL A 74 9.908 5.326 -10.279 1.00 25.05 H new ATOM 0 HA VAL A 74 10.303 3.780 -12.615 1.00 63.34 H new ATOM 0 HB VAL A 74 12.330 5.349 -10.980 1.00 31.43 H new ATOM 0 HG11 VAL A 74 13.495 5.672 -13.126 1.00 24.03 H new ATOM 0 HG12 VAL A 74 13.380 3.954 -12.675 1.00 24.03 H new ATOM 0 HG13 VAL A 74 12.300 4.621 -13.923 1.00 24.03 H new ATOM 0 HG21 VAL A 74 11.777 7.258 -12.440 1.00 41.11 H new ATOM 0 HG22 VAL A 74 10.480 6.295 -13.188 1.00 41.11 H new ATOM 0 HG23 VAL A 74 10.384 6.732 -11.465 1.00 41.11 H new ATOM 928 N CYS A 75 11.528 2.659 -9.853 1.00 63.22 N ATOM 929 CA CYS A 75 12.205 1.618 -9.135 1.00 21.34 C ATOM 930 C CYS A 75 11.388 0.313 -9.163 1.00 65.15 C ATOM 931 O CYS A 75 11.555 -0.561 -8.305 1.00 14.31 O ATOM 932 CB CYS A 75 12.371 2.106 -7.709 1.00 64.03 C ATOM 933 SG CYS A 75 10.823 2.774 -7.004 1.00 72.11 S ATOM 0 H CYS A 75 10.999 3.285 -9.245 1.00 63.22 H new ATOM 0 HA CYS A 75 13.171 1.402 -9.591 1.00 21.34 H new ATOM 0 HB2 CYS A 75 12.723 1.283 -7.087 1.00 64.03 H new ATOM 0 HB3 CYS A 75 13.140 2.878 -7.681 1.00 64.03 H new ATOM 0 HG CYS A 75 10.981 2.983 -5.731 1.00 72.11 H new ATOM 938 N ASN A 76 10.503 0.202 -10.166 1.00 41.24 N ATOM 939 CA ASN A 76 9.649 -0.963 -10.380 1.00 74.42 C ATOM 940 C ASN A 76 8.722 -1.149 -9.192 1.00 4.04 C ATOM 941 O ASN A 76 8.505 -2.254 -8.683 1.00 13.20 O ATOM 942 CB ASN A 76 10.486 -2.223 -10.651 1.00 21.14 C ATOM 943 CG ASN A 76 9.647 -3.412 -11.107 1.00 32.23 C ATOM 944 OD1 ASN A 76 8.583 -3.248 -11.703 1.00 74.23 O ATOM 945 ND2 ASN A 76 10.121 -4.603 -10.843 1.00 2.35 N ATOM 0 H ASN A 76 10.363 0.936 -10.860 1.00 41.24 H new ATOM 0 HA ASN A 76 9.038 -0.793 -11.266 1.00 74.42 H new ATOM 0 HB2 ASN A 76 11.232 -1.999 -11.413 1.00 21.14 H new ATOM 0 HB3 ASN A 76 11.027 -2.494 -9.745 1.00 21.14 H new ATOM 0 HD21 ASN A 76 9.605 -5.433 -11.133 1.00 2.35 H new ATOM 0 HD22 ASN A 76 11.007 -4.701 -10.347 1.00 2.35 H new ATOM 952 N HIS A 77 8.192 -0.043 -8.749 1.00 64.40 N ATOM 953 CA HIS A 77 7.269 -0.024 -7.648 1.00 52.22 C ATOM 954 C HIS A 77 5.940 0.520 -8.053 1.00 72.20 C ATOM 955 O HIS A 77 5.834 1.254 -9.015 1.00 51.23 O ATOM 956 CB HIS A 77 7.804 0.751 -6.468 1.00 64.10 C ATOM 957 CG HIS A 77 8.637 -0.047 -5.533 1.00 33.23 C ATOM 958 ND1 HIS A 77 9.557 0.516 -4.680 1.00 31.30 N ATOM 959 CD2 HIS A 77 8.619 -1.368 -5.246 1.00 15.01 C ATOM 960 CE1 HIS A 77 10.054 -0.428 -3.916 1.00 51.34 C ATOM 961 NE2 HIS A 77 9.510 -1.568 -4.237 1.00 51.11 N ATOM 0 H HIS A 77 8.389 0.876 -9.144 1.00 64.40 H new ATOM 0 HA HIS A 77 7.142 -1.062 -7.341 1.00 52.22 H new ATOM 0 HB2 HIS A 77 8.396 1.588 -6.838 1.00 64.10 H new ATOM 0 HB3 HIS A 77 6.964 1.173 -5.916 1.00 64.10 H new ATOM 0 HD1 HIS A 77 9.811 1.503 -4.647 1.00 31.30 H new ATOM 0 HD2 HIS A 77 8.013 -2.122 -5.726 1.00 15.01 H new ATOM 0 HE1 HIS A 77 10.796 -0.283 -3.144 1.00 51.34 H new ATOM 969 N ALA A 78 4.930 0.143 -7.324 1.00 64.45 N ATOM 970 CA ALA A 78 3.610 0.622 -7.569 1.00 43.22 C ATOM 971 C ALA A 78 2.924 0.882 -6.247 1.00 33.12 C ATOM 972 O ALA A 78 2.825 -0.011 -5.408 1.00 75.23 O ATOM 973 CB ALA A 78 2.849 -0.405 -8.376 1.00 73.55 C ATOM 0 H ALA A 78 5.004 -0.507 -6.542 1.00 64.45 H new ATOM 0 HA ALA A 78 3.644 1.553 -8.135 1.00 43.22 H new ATOM 0 HB1 ALA A 78 1.839 -0.043 -8.566 1.00 73.55 H new ATOM 0 HB2 ALA A 78 3.359 -0.573 -9.325 1.00 73.55 H new ATOM 0 HB3 ALA A 78 2.800 -1.341 -7.820 1.00 73.55 H new ATOM 979 N PHE A 79 2.493 2.103 -6.053 1.00 71.43 N ATOM 980 CA PHE A 79 1.802 2.496 -4.841 1.00 11.44 C ATOM 981 C PHE A 79 0.673 3.430 -5.193 1.00 24.45 C ATOM 982 O PHE A 79 0.551 3.864 -6.338 1.00 52.40 O ATOM 983 CB PHE A 79 2.750 3.202 -3.864 1.00 72.32 C ATOM 984 CG PHE A 79 3.915 2.365 -3.406 1.00 61.01 C ATOM 985 CD1 PHE A 79 3.773 1.415 -2.406 1.00 61.25 C ATOM 986 CD2 PHE A 79 5.158 2.533 -3.982 1.00 74.31 C ATOM 987 CE1 PHE A 79 4.854 0.651 -1.999 1.00 75.24 C ATOM 988 CE2 PHE A 79 6.230 1.775 -3.578 1.00 60.30 C ATOM 989 CZ PHE A 79 6.080 0.842 -2.592 1.00 60.54 C ATOM 0 H PHE A 79 2.609 2.857 -6.730 1.00 71.43 H new ATOM 0 HA PHE A 79 1.418 1.597 -4.360 1.00 11.44 H new ATOM 0 HB2 PHE A 79 3.133 4.105 -4.339 1.00 72.32 H new ATOM 0 HB3 PHE A 79 2.181 3.518 -2.990 1.00 72.32 H new ATOM 0 HD1 PHE A 79 2.810 1.269 -1.940 1.00 61.25 H new ATOM 0 HD2 PHE A 79 5.290 3.270 -4.760 1.00 74.31 H new ATOM 0 HE1 PHE A 79 4.735 -0.089 -1.222 1.00 75.24 H new ATOM 0 HE2 PHE A 79 7.195 1.917 -4.042 1.00 60.30 H new ATOM 0 HZ PHE A 79 6.928 0.252 -2.277 1.00 60.54 H new ATOM 999 N HIS A 80 -0.162 3.740 -4.236 1.00 61.22 N ATOM 1000 CA HIS A 80 -1.160 4.730 -4.464 1.00 72.43 C ATOM 1001 C HIS A 80 -0.499 6.071 -4.430 1.00 55.41 C ATOM 1002 O HIS A 80 0.330 6.316 -3.565 1.00 71.34 O ATOM 1003 CB HIS A 80 -2.231 4.693 -3.387 1.00 32.45 C ATOM 1004 CG HIS A 80 -3.292 3.654 -3.560 1.00 75.22 C ATOM 1005 ND1 HIS A 80 -3.899 3.032 -2.492 1.00 32.32 N ATOM 1006 CD2 HIS A 80 -3.922 3.177 -4.667 1.00 65.44 C ATOM 1007 CE1 HIS A 80 -4.856 2.234 -2.935 1.00 2.11 C ATOM 1008 NE2 HIS A 80 -4.889 2.306 -4.241 1.00 64.41 N ATOM 0 H HIS A 80 -0.165 3.323 -3.305 1.00 61.22 H new ATOM 0 HA HIS A 80 -1.633 4.539 -5.427 1.00 72.43 H new ATOM 0 HB2 HIS A 80 -1.746 4.533 -2.424 1.00 32.45 H new ATOM 0 HB3 HIS A 80 -2.710 5.671 -3.344 1.00 32.45 H new ATOM 0 HD1 HIS A 80 -3.649 3.166 -1.512 1.00 32.32 H new ATOM 0 HD2 HIS A 80 -3.701 3.437 -5.692 1.00 65.44 H new ATOM 0 HE1 HIS A 80 -5.503 1.624 -2.321 1.00 2.11 H new ATOM 1016 N PHE A 81 -0.864 6.940 -5.345 1.00 1.11 N ATOM 1017 CA PHE A 81 -0.297 8.271 -5.377 1.00 72.31 C ATOM 1018 C PHE A 81 -0.586 8.982 -4.067 1.00 53.41 C ATOM 1019 O PHE A 81 0.264 9.661 -3.530 1.00 11.12 O ATOM 1020 CB PHE A 81 -0.742 9.068 -6.615 1.00 4.44 C ATOM 1021 CG PHE A 81 -0.176 10.461 -6.696 1.00 30.12 C ATOM 1022 CD1 PHE A 81 1.150 10.658 -7.025 1.00 41.20 C ATOM 1023 CD2 PHE A 81 -0.971 11.565 -6.462 1.00 1.45 C ATOM 1024 CE1 PHE A 81 1.679 11.930 -7.106 1.00 75.40 C ATOM 1025 CE2 PHE A 81 -0.449 12.841 -6.541 1.00 25.35 C ATOM 1026 CZ PHE A 81 0.876 13.022 -6.871 1.00 14.02 C ATOM 0 H PHE A 81 -1.550 6.751 -6.076 1.00 1.11 H new ATOM 0 HA PHE A 81 0.785 8.188 -5.476 1.00 72.31 H new ATOM 0 HB2 PHE A 81 -0.450 8.518 -7.510 1.00 4.44 H new ATOM 0 HB3 PHE A 81 -1.830 9.130 -6.620 1.00 4.44 H new ATOM 0 HD1 PHE A 81 1.782 9.805 -7.222 1.00 41.20 H new ATOM 0 HD2 PHE A 81 -2.013 11.429 -6.214 1.00 1.45 H new ATOM 0 HE1 PHE A 81 2.721 12.068 -7.353 1.00 75.40 H new ATOM 0 HE2 PHE A 81 -1.079 13.696 -6.344 1.00 25.35 H new ATOM 0 HZ PHE A 81 1.284 14.019 -6.945 1.00 14.02 H new ATOM 1036 N HIS A 82 -1.784 8.794 -3.552 1.00 31.32 N ATOM 1037 CA HIS A 82 -2.167 9.357 -2.257 1.00 22.30 C ATOM 1038 C HIS A 82 -1.244 8.854 -1.153 1.00 51.24 C ATOM 1039 O HIS A 82 -0.678 9.648 -0.394 1.00 61.45 O ATOM 1040 CB HIS A 82 -3.618 8.952 -1.949 1.00 60.34 C ATOM 1041 CG HIS A 82 -4.111 9.233 -0.555 1.00 12.31 C ATOM 1042 ND1 HIS A 82 -5.083 8.470 0.063 1.00 21.31 N ATOM 1043 CD2 HIS A 82 -3.767 10.189 0.334 1.00 30.00 C ATOM 1044 CE1 HIS A 82 -5.310 8.961 1.275 1.00 2.43 C ATOM 1045 NE2 HIS A 82 -4.529 10.003 1.459 1.00 22.11 N ATOM 0 H HIS A 82 -2.519 8.253 -4.008 1.00 31.32 H new ATOM 0 HA HIS A 82 -2.082 10.443 -2.301 1.00 22.30 H new ATOM 0 HB2 HIS A 82 -4.273 9.466 -2.653 1.00 60.34 H new ATOM 0 HB3 HIS A 82 -3.722 7.884 -2.139 1.00 60.34 H new ATOM 0 HD1 HIS A 82 -5.550 7.661 -0.346 1.00 21.31 H new ATOM 0 HD2 HIS A 82 -3.026 10.961 0.186 1.00 30.00 H new ATOM 0 HE1 HIS A 82 -6.018 8.570 1.991 1.00 2.43 H new ATOM 1053 N CYS A 83 -1.089 7.554 -1.079 1.00 54.45 N ATOM 1054 CA CYS A 83 -0.323 6.942 -0.026 1.00 22.11 C ATOM 1055 C CYS A 83 1.153 7.267 -0.164 1.00 0.32 C ATOM 1056 O CYS A 83 1.819 7.623 0.815 1.00 42.00 O ATOM 1057 CB CYS A 83 -0.547 5.439 -0.058 1.00 62.41 C ATOM 1058 SG CYS A 83 -2.296 4.968 0.081 1.00 71.22 S ATOM 0 H CYS A 83 -1.490 6.894 -1.746 1.00 54.45 H new ATOM 0 HA CYS A 83 -0.656 7.339 0.933 1.00 22.11 H new ATOM 0 HB2 CYS A 83 -0.143 5.039 -0.988 1.00 62.41 H new ATOM 0 HB3 CYS A 83 0.012 4.978 0.757 1.00 62.41 H new ATOM 0 HG CYS A 83 -2.386 3.687 0.283 1.00 71.22 H new ATOM 1063 N ILE A 84 1.658 7.180 -1.383 1.00 0.21 N ATOM 1064 CA ILE A 84 3.067 7.462 -1.625 1.00 73.30 C ATOM 1065 C ILE A 84 3.377 8.942 -1.361 1.00 41.04 C ATOM 1066 O ILE A 84 4.418 9.269 -0.827 1.00 22.45 O ATOM 1067 CB ILE A 84 3.543 7.025 -3.047 1.00 2.43 C ATOM 1068 CG1 ILE A 84 5.063 7.044 -3.129 1.00 1.11 C ATOM 1069 CG2 ILE A 84 2.964 7.901 -4.130 1.00 3.00 C ATOM 1070 CD1 ILE A 84 5.743 6.011 -2.259 1.00 23.22 C ATOM 0 H ILE A 84 1.124 6.920 -2.212 1.00 0.21 H new ATOM 0 HA ILE A 84 3.635 6.856 -0.919 1.00 73.30 H new ATOM 0 HB ILE A 84 3.182 6.009 -3.208 1.00 2.43 H new ATOM 0 HG12 ILE A 84 5.362 6.884 -4.165 1.00 1.11 H new ATOM 0 HG13 ILE A 84 5.419 8.034 -2.844 1.00 1.11 H new ATOM 0 HG21 ILE A 84 3.321 7.562 -5.102 1.00 3.00 H new ATOM 0 HG22 ILE A 84 1.876 7.842 -4.102 1.00 3.00 H new ATOM 0 HG23 ILE A 84 3.276 8.933 -3.969 1.00 3.00 H new ATOM 0 HD11 ILE A 84 6.824 6.092 -2.376 1.00 23.22 H new ATOM 0 HD12 ILE A 84 5.477 6.182 -1.216 1.00 23.22 H new ATOM 0 HD13 ILE A 84 5.419 5.014 -2.557 1.00 23.22 H new ATOM 1082 N SER A 85 2.448 9.827 -1.710 1.00 54.31 N ATOM 1083 CA SER A 85 2.628 11.253 -1.480 1.00 21.43 C ATOM 1084 C SER A 85 2.783 11.574 0.003 1.00 64.33 C ATOM 1085 O SER A 85 3.655 12.359 0.379 1.00 75.03 O ATOM 1086 CB SER A 85 1.483 12.055 -2.084 1.00 54.22 C ATOM 1087 OG SER A 85 1.467 11.941 -3.502 1.00 61.43 O ATOM 0 H SER A 85 1.563 9.580 -2.153 1.00 54.31 H new ATOM 0 HA SER A 85 3.553 11.543 -1.979 1.00 21.43 H new ATOM 0 HB2 SER A 85 0.535 11.703 -1.678 1.00 54.22 H new ATOM 0 HB3 SER A 85 1.581 13.103 -1.802 1.00 54.22 H new ATOM 0 HG SER A 85 0.885 11.197 -3.764 1.00 61.43 H new ATOM 1093 N ARG A 86 1.954 10.955 0.836 1.00 31.45 N ATOM 1094 CA ARG A 86 2.066 11.107 2.285 1.00 75.14 C ATOM 1095 C ARG A 86 3.389 10.538 2.765 1.00 10.43 C ATOM 1096 O ARG A 86 4.078 11.131 3.615 1.00 20.11 O ATOM 1097 CB ARG A 86 0.931 10.351 2.970 1.00 43.33 C ATOM 1098 CG ARG A 86 -0.446 10.947 2.769 1.00 40.04 C ATOM 1099 CD ARG A 86 -0.582 12.266 3.500 1.00 53.14 C ATOM 1100 NE ARG A 86 -1.870 12.900 3.259 1.00 1.04 N ATOM 1101 CZ ARG A 86 -2.512 13.656 4.148 1.00 54.40 C ATOM 1102 NH1 ARG A 86 -2.018 13.829 5.382 1.00 42.43 N ATOM 1103 NH2 ARG A 86 -3.664 14.223 3.812 1.00 64.41 N ATOM 0 H ARG A 86 1.196 10.343 0.534 1.00 31.45 H new ATOM 0 HA ARG A 86 2.010 12.167 2.532 1.00 75.14 H new ATOM 0 HB2 ARG A 86 0.924 9.325 2.602 1.00 43.33 H new ATOM 0 HB3 ARG A 86 1.138 10.305 4.039 1.00 43.33 H new ATOM 0 HG2 ARG A 86 -0.629 11.097 1.705 1.00 40.04 H new ATOM 0 HG3 ARG A 86 -1.203 10.250 3.127 1.00 40.04 H new ATOM 0 HD2 ARG A 86 -0.455 12.101 4.570 1.00 53.14 H new ATOM 0 HD3 ARG A 86 0.216 12.938 3.184 1.00 53.14 H new ATOM 0 HE ARG A 86 -2.310 12.756 2.350 1.00 1.04 H new ATOM 0 HH11 ARG A 86 -1.142 13.380 5.648 1.00 42.43 H new ATOM 0 HH12 ARG A 86 -2.518 14.410 6.055 1.00 42.43 H new ATOM 0 HH21 ARG A 86 -4.051 14.078 2.879 1.00 64.41 H new ATOM 0 HH22 ARG A 86 -4.163 14.804 4.486 1.00 64.41 H new ATOM 1117 N TRP A 87 3.751 9.406 2.190 1.00 2.02 N ATOM 1118 CA TRP A 87 4.981 8.730 2.514 1.00 45.01 C ATOM 1119 C TRP A 87 6.172 9.614 2.199 1.00 20.34 C ATOM 1120 O TRP A 87 7.035 9.811 3.022 1.00 43.54 O ATOM 1121 CB TRP A 87 5.075 7.424 1.722 1.00 12.12 C ATOM 1122 CG TRP A 87 6.386 6.752 1.854 1.00 13.05 C ATOM 1123 CD1 TRP A 87 7.376 6.705 0.916 1.00 45.30 C ATOM 1124 CD2 TRP A 87 6.870 6.050 2.999 1.00 31.41 C ATOM 1125 NE1 TRP A 87 8.435 6.008 1.413 1.00 14.22 N ATOM 1126 CE2 TRP A 87 8.157 5.597 2.688 1.00 52.22 C ATOM 1127 CE3 TRP A 87 6.336 5.763 4.254 1.00 14.34 C ATOM 1128 CZ2 TRP A 87 8.929 4.868 3.589 1.00 11.02 C ATOM 1129 CZ3 TRP A 87 7.098 5.043 5.154 1.00 62.33 C ATOM 1130 CH2 TRP A 87 8.386 4.601 4.817 1.00 40.13 C ATOM 0 H TRP A 87 3.192 8.931 1.481 1.00 2.02 H new ATOM 0 HA TRP A 87 4.989 8.507 3.581 1.00 45.01 H new ATOM 0 HB2 TRP A 87 4.291 6.746 2.059 1.00 12.12 H new ATOM 0 HB3 TRP A 87 4.885 7.632 0.669 1.00 12.12 H new ATOM 0 HD1 TRP A 87 7.327 7.151 -0.067 1.00 45.30 H new ATOM 0 HE1 TRP A 87 9.303 5.821 0.911 1.00 14.22 H new ATOM 0 HE3 TRP A 87 5.344 6.098 4.518 1.00 14.34 H new ATOM 0 HZ2 TRP A 87 9.920 4.526 3.329 1.00 11.02 H new ATOM 0 HZ3 TRP A 87 6.696 4.817 6.131 1.00 62.33 H new ATOM 0 HH2 TRP A 87 8.960 4.040 5.540 1.00 40.13 H new ATOM 1141 N LEU A 88 6.167 10.168 1.012 1.00 2.31 N ATOM 1142 CA LEU A 88 7.234 11.020 0.502 1.00 34.20 C ATOM 1143 C LEU A 88 7.303 12.333 1.237 1.00 2.55 C ATOM 1144 O LEU A 88 8.356 12.957 1.324 1.00 1.05 O ATOM 1145 CB LEU A 88 7.037 11.225 -0.967 1.00 35.35 C ATOM 1146 CG LEU A 88 7.166 9.953 -1.780 1.00 2.35 C ATOM 1147 CD1 LEU A 88 6.715 10.194 -3.182 1.00 31.41 C ATOM 1148 CD2 LEU A 88 8.597 9.428 -1.749 1.00 34.10 C ATOM 0 H LEU A 88 5.403 10.040 0.349 1.00 2.31 H new ATOM 0 HA LEU A 88 8.190 10.524 0.670 1.00 34.20 H new ATOM 0 HB2 LEU A 88 6.050 11.656 -1.136 1.00 35.35 H new ATOM 0 HB3 LEU A 88 7.767 11.951 -1.325 1.00 35.35 H new ATOM 0 HG LEU A 88 6.526 9.191 -1.336 1.00 2.35 H new ATOM 0 HD11 LEU A 88 6.812 9.274 -3.758 1.00 31.41 H new ATOM 0 HD12 LEU A 88 5.673 10.513 -3.179 1.00 31.41 H new ATOM 0 HD13 LEU A 88 7.331 10.972 -3.634 1.00 31.41 H new ATOM 0 HD21 LEU A 88 8.662 8.515 -2.340 1.00 34.10 H new ATOM 0 HD22 LEU A 88 9.269 10.178 -2.165 1.00 34.10 H new ATOM 0 HD23 LEU A 88 8.884 9.215 -0.719 1.00 34.10 H new ATOM 1160 N LYS A 89 6.171 12.746 1.738 1.00 62.52 N ATOM 1161 CA LYS A 89 6.057 13.963 2.501 1.00 1.34 C ATOM 1162 C LYS A 89 6.943 13.854 3.750 1.00 64.34 C ATOM 1163 O LYS A 89 7.598 14.818 4.158 1.00 31.10 O ATOM 1164 CB LYS A 89 4.583 14.165 2.860 1.00 75.03 C ATOM 1165 CG LYS A 89 4.222 15.465 3.537 1.00 11.42 C ATOM 1166 CD LYS A 89 2.717 15.519 3.741 1.00 4.42 C ATOM 1167 CE LYS A 89 2.274 16.814 4.368 1.00 65.13 C ATOM 1168 NZ LYS A 89 0.796 16.865 4.522 1.00 63.41 N ATOM 0 H LYS A 89 5.291 12.243 1.628 1.00 62.52 H new ATOM 0 HA LYS A 89 6.395 14.827 1.929 1.00 1.34 H new ATOM 0 HB2 LYS A 89 3.996 14.083 1.945 1.00 75.03 H new ATOM 0 HB3 LYS A 89 4.276 13.346 3.510 1.00 75.03 H new ATOM 0 HG2 LYS A 89 4.734 15.544 4.496 1.00 11.42 H new ATOM 0 HG3 LYS A 89 4.550 16.309 2.930 1.00 11.42 H new ATOM 0 HD2 LYS A 89 2.217 15.393 2.781 1.00 4.42 H new ATOM 0 HD3 LYS A 89 2.408 14.687 4.373 1.00 4.42 H new ATOM 0 HE2 LYS A 89 2.747 16.928 5.343 1.00 65.13 H new ATOM 0 HE3 LYS A 89 2.606 17.650 3.753 1.00 65.13 H new ATOM 0 HZ1 LYS A 89 0.523 17.770 4.957 1.00 63.41 H new ATOM 0 HZ2 LYS A 89 0.347 16.780 3.588 1.00 63.41 H new ATOM 0 HZ3 LYS A 89 0.483 16.081 5.129 1.00 63.41 H new ATOM 1182 N THR A 90 6.972 12.658 4.328 1.00 22.15 N ATOM 1183 CA THR A 90 7.815 12.398 5.484 1.00 50.13 C ATOM 1184 C THR A 90 9.158 11.672 5.120 1.00 51.40 C ATOM 1185 O THR A 90 10.180 11.902 5.761 1.00 63.14 O ATOM 1186 CB THR A 90 7.026 11.640 6.606 1.00 74.30 C ATOM 1187 OG1 THR A 90 7.874 11.267 7.706 1.00 55.13 O ATOM 1188 CG2 THR A 90 6.314 10.408 6.061 1.00 43.42 C ATOM 0 H THR A 90 6.423 11.858 4.015 1.00 22.15 H new ATOM 0 HA THR A 90 8.104 13.372 5.879 1.00 50.13 H new ATOM 0 HB THR A 90 6.276 12.340 6.976 1.00 74.30 H new ATOM 0 HG1 THR A 90 7.343 10.799 8.384 1.00 55.13 H new ATOM 0 HG21 THR A 90 5.778 9.910 6.869 1.00 43.42 H new ATOM 0 HG22 THR A 90 5.607 10.709 5.288 1.00 43.42 H new ATOM 0 HG23 THR A 90 7.047 9.723 5.635 1.00 43.42 H new ATOM 1196 N ARG A 91 9.154 10.848 4.065 1.00 21.43 N ATOM 1197 CA ARG A 91 10.319 10.008 3.704 1.00 21.21 C ATOM 1198 C ARG A 91 10.780 10.248 2.257 1.00 1.34 C ATOM 1199 O ARG A 91 9.986 10.558 1.396 1.00 45.31 O ATOM 1200 CB ARG A 91 9.965 8.523 3.859 1.00 21.34 C ATOM 1201 CG ARG A 91 9.589 8.107 5.263 1.00 65.04 C ATOM 1202 CD ARG A 91 10.789 8.190 6.181 1.00 61.20 C ATOM 1203 NE ARG A 91 10.452 7.922 7.575 1.00 50.23 N ATOM 1204 CZ ARG A 91 11.333 7.558 8.498 1.00 41.12 C ATOM 1205 NH1 ARG A 91 12.578 7.240 8.145 1.00 13.11 N ATOM 1206 NH2 ARG A 91 10.958 7.461 9.769 1.00 52.04 N ATOM 0 H ARG A 91 8.356 10.740 3.439 1.00 21.43 H new ATOM 0 HA ARG A 91 11.130 10.284 4.378 1.00 21.21 H new ATOM 0 HB2 ARG A 91 9.136 8.289 3.191 1.00 21.34 H new ATOM 0 HB3 ARG A 91 10.816 7.925 3.533 1.00 21.34 H new ATOM 0 HG2 ARG A 91 8.792 8.750 5.638 1.00 65.04 H new ATOM 0 HG3 ARG A 91 9.200 7.089 5.255 1.00 65.04 H new ATOM 0 HD2 ARG A 91 11.544 7.477 5.851 1.00 61.20 H new ATOM 0 HD3 ARG A 91 11.233 9.183 6.103 1.00 61.20 H new ATOM 0 HE ARG A 91 9.477 8.021 7.858 1.00 50.23 H new ATOM 0 HH11 ARG A 91 12.855 7.276 7.164 1.00 13.11 H new ATOM 0 HH12 ARG A 91 13.254 6.960 8.856 1.00 13.11 H new ATOM 0 HH21 ARG A 91 9.995 7.666 10.034 1.00 52.04 H new ATOM 0 HH22 ARG A 91 11.634 7.181 10.480 1.00 52.04 H new ATOM 1220 N GLN A 92 12.069 10.099 2.017 1.00 44.42 N ATOM 1221 CA GLN A 92 12.631 10.280 0.682 1.00 55.54 C ATOM 1222 C GLN A 92 12.864 8.951 -0.038 1.00 43.51 C ATOM 1223 O GLN A 92 13.171 8.924 -1.231 1.00 32.21 O ATOM 1224 CB GLN A 92 13.950 11.041 0.751 1.00 43.42 C ATOM 1225 CG GLN A 92 13.813 12.488 1.192 1.00 61.33 C ATOM 1226 CD GLN A 92 15.148 13.217 1.252 1.00 13.41 C ATOM 1227 OE1 GLN A 92 16.185 12.626 1.557 1.00 44.53 O ATOM 1228 NE2 GLN A 92 15.129 14.500 0.951 1.00 73.15 N ATOM 0 H GLN A 92 12.754 9.852 2.731 1.00 44.42 H new ATOM 0 HA GLN A 92 11.897 10.853 0.115 1.00 55.54 H new ATOM 0 HB2 GLN A 92 14.618 10.525 1.440 1.00 43.42 H new ATOM 0 HB3 GLN A 92 14.423 11.016 -0.231 1.00 43.42 H new ATOM 0 HG2 GLN A 92 13.149 13.011 0.504 1.00 61.33 H new ATOM 0 HG3 GLN A 92 13.342 12.520 2.175 1.00 61.33 H new ATOM 0 HE21 GLN A 92 14.249 14.953 0.703 1.00 73.15 H new ATOM 0 HE22 GLN A 92 15.994 15.040 0.966 1.00 73.15 H new ATOM 1237 N VAL A 93 12.699 7.867 0.670 1.00 53.44 N ATOM 1238 CA VAL A 93 13.050 6.555 0.155 1.00 23.32 C ATOM 1239 C VAL A 93 11.862 5.631 0.161 1.00 3.11 C ATOM 1240 O VAL A 93 10.955 5.810 0.942 1.00 62.13 O ATOM 1241 CB VAL A 93 14.188 5.914 0.981 1.00 10.22 C ATOM 1242 CG1 VAL A 93 15.506 6.618 0.724 1.00 35.13 C ATOM 1243 CG2 VAL A 93 13.857 5.996 2.460 1.00 11.44 C ATOM 0 H VAL A 93 12.320 7.859 1.617 1.00 53.44 H new ATOM 0 HA VAL A 93 13.388 6.699 -0.871 1.00 23.32 H new ATOM 0 HB VAL A 93 14.283 4.871 0.679 1.00 10.22 H new ATOM 0 HG11 VAL A 93 16.291 6.148 1.317 1.00 35.13 H new ATOM 0 HG12 VAL A 93 15.757 6.545 -0.334 1.00 35.13 H new ATOM 0 HG13 VAL A 93 15.419 7.668 1.004 1.00 35.13 H new ATOM 0 HG21 VAL A 93 14.662 5.543 3.039 1.00 11.44 H new ATOM 0 HG22 VAL A 93 13.745 7.041 2.750 1.00 11.44 H new ATOM 0 HG23 VAL A 93 12.926 5.463 2.655 1.00 11.44 H new ATOM 1253 N CYS A 94 11.886 4.640 -0.721 1.00 70.41 N ATOM 1254 CA CYS A 94 10.854 3.632 -0.816 1.00 31.45 C ATOM 1255 C CYS A 94 10.676 2.916 0.509 1.00 41.25 C ATOM 1256 O CYS A 94 11.659 2.639 1.214 1.00 50.20 O ATOM 1257 CB CYS A 94 11.252 2.591 -1.845 1.00 54.44 C ATOM 1258 SG CYS A 94 11.486 3.205 -3.540 1.00 71.52 S ATOM 0 H CYS A 94 12.638 4.518 -1.399 1.00 70.41 H new ATOM 0 HA CYS A 94 9.926 4.130 -1.098 1.00 31.45 H new ATOM 0 HB2 CYS A 94 12.179 2.120 -1.518 1.00 54.44 H new ATOM 0 HB3 CYS A 94 10.488 1.814 -1.862 1.00 54.44 H new ATOM 0 HG CYS A 94 11.950 2.248 -4.288 1.00 71.52 H new ATOM 1263 N PRO A 95 9.436 2.588 0.855 1.00 34.00 N ATOM 1264 CA PRO A 95 9.140 1.831 2.066 1.00 50.51 C ATOM 1265 C PRO A 95 9.634 0.402 1.936 1.00 1.03 C ATOM 1266 O PRO A 95 9.901 -0.282 2.923 1.00 22.23 O ATOM 1267 CB PRO A 95 7.609 1.876 2.148 1.00 30.25 C ATOM 1268 CG PRO A 95 7.162 2.079 0.737 1.00 70.43 C ATOM 1269 CD PRO A 95 8.225 2.905 0.081 1.00 44.42 C ATOM 0 HA PRO A 95 9.624 2.236 2.955 1.00 50.51 H new ATOM 0 HB2 PRO A 95 7.207 0.951 2.562 1.00 30.25 H new ATOM 0 HB3 PRO A 95 7.270 2.688 2.792 1.00 30.25 H new ATOM 0 HG2 PRO A 95 7.039 1.124 0.226 1.00 70.43 H new ATOM 0 HG3 PRO A 95 6.198 2.586 0.702 1.00 70.43 H new ATOM 0 HD2 PRO A 95 8.342 2.646 -0.971 1.00 44.42 H new ATOM 0 HD3 PRO A 95 7.989 3.968 0.123 1.00 44.42 H new ATOM 1277 N LEU A 96 9.779 -0.034 0.683 1.00 12.12 N ATOM 1278 CA LEU A 96 10.167 -1.392 0.367 1.00 74.25 C ATOM 1279 C LEU A 96 11.638 -1.447 -0.024 1.00 70.10 C ATOM 1280 O LEU A 96 12.412 -2.222 0.530 1.00 55.44 O ATOM 1281 CB LEU A 96 9.322 -1.897 -0.811 1.00 3.23 C ATOM 1282 CG LEU A 96 7.798 -1.810 -0.686 1.00 55.23 C ATOM 1283 CD1 LEU A 96 7.148 -2.330 -1.957 1.00 33.53 C ATOM 1284 CD2 LEU A 96 7.281 -2.556 0.538 1.00 13.45 C ATOM 0 H LEU A 96 9.628 0.554 -0.137 1.00 12.12 H new ATOM 0 HA LEU A 96 10.006 -2.017 1.245 1.00 74.25 H new ATOM 0 HB2 LEU A 96 9.618 -1.338 -1.699 1.00 3.23 H new ATOM 0 HB3 LEU A 96 9.584 -2.940 -0.989 1.00 3.23 H new ATOM 0 HG LEU A 96 7.529 -0.762 -0.551 1.00 55.23 H new ATOM 0 HD11 LEU A 96 6.064 -2.266 -1.864 1.00 33.53 H new ATOM 0 HD12 LEU A 96 7.475 -1.729 -2.805 1.00 33.53 H new ATOM 0 HD13 LEU A 96 7.438 -3.369 -2.115 1.00 33.53 H new ATOM 0 HD21 LEU A 96 6.196 -2.467 0.587 1.00 13.45 H new ATOM 0 HD22 LEU A 96 7.556 -3.608 0.466 1.00 13.45 H new ATOM 0 HD23 LEU A 96 7.721 -2.127 1.438 1.00 13.45 H new ATOM 1296 N ASP A 97 12.006 -0.603 -0.997 1.00 62.04 N ATOM 1297 CA ASP A 97 13.380 -0.571 -1.554 1.00 74.45 C ATOM 1298 C ASP A 97 14.374 -0.031 -0.560 1.00 33.25 C ATOM 1299 O ASP A 97 15.524 -0.475 -0.513 1.00 42.30 O ATOM 1300 CB ASP A 97 13.459 0.306 -2.815 1.00 45.14 C ATOM 1301 CG ASP A 97 13.091 -0.365 -4.106 1.00 72.25 C ATOM 1302 OD1 ASP A 97 13.164 -1.602 -4.202 1.00 21.14 O ATOM 1303 OD2 ASP A 97 12.685 0.364 -5.047 1.00 70.22 O ATOM 0 H ASP A 97 11.372 0.074 -1.422 1.00 62.04 H new ATOM 0 HA ASP A 97 13.625 -1.604 -1.800 1.00 74.45 H new ATOM 0 HB2 ASP A 97 12.805 1.167 -2.676 1.00 45.14 H new ATOM 0 HB3 ASP A 97 14.476 0.689 -2.904 1.00 45.14 H new ATOM 1308 N ASN A 98 13.917 0.952 0.234 1.00 35.04 N ATOM 1309 CA ASN A 98 14.786 1.775 1.081 1.00 30.41 C ATOM 1310 C ASN A 98 15.783 2.524 0.186 1.00 11.25 C ATOM 1311 O ASN A 98 16.912 2.806 0.573 1.00 72.21 O ATOM 1312 CB ASN A 98 15.541 0.909 2.103 1.00 11.31 C ATOM 1313 CG ASN A 98 14.627 0.239 3.113 1.00 50.22 C ATOM 1314 OD1 ASN A 98 13.606 0.795 3.512 1.00 4.53 O ATOM 1315 ND2 ASN A 98 14.976 -0.966 3.518 1.00 24.22 N ATOM 0 H ASN A 98 12.929 1.196 0.304 1.00 35.04 H new ATOM 0 HA ASN A 98 14.174 2.486 1.635 1.00 30.41 H new ATOM 0 HB2 ASN A 98 16.108 0.144 1.572 1.00 11.31 H new ATOM 0 HB3 ASN A 98 16.263 1.530 2.633 1.00 11.31 H new ATOM 0 HD21 ASN A 98 14.391 -1.469 4.185 1.00 24.22 H new ATOM 0 HD22 ASN A 98 15.831 -1.395 3.164 1.00 24.22 H new ATOM 1322 N ARG A 99 15.315 2.863 -1.014 1.00 42.13 N ATOM 1323 CA ARG A 99 16.085 3.586 -2.027 1.00 44.02 C ATOM 1324 C ARG A 99 15.289 4.813 -2.348 1.00 52.14 C ATOM 1325 O ARG A 99 14.089 4.806 -2.136 1.00 11.41 O ATOM 1326 CB ARG A 99 16.187 2.744 -3.302 1.00 74.13 C ATOM 1327 CG ARG A 99 16.785 1.375 -3.097 1.00 21.34 C ATOM 1328 CD ARG A 99 18.269 1.312 -3.429 1.00 61.45 C ATOM 1329 NE ARG A 99 19.097 2.210 -2.624 1.00 34.35 N ATOM 1330 CZ ARG A 99 20.413 2.339 -2.790 1.00 2.50 C ATOM 1331 NH1 ARG A 99 21.039 1.606 -3.706 1.00 44.24 N ATOM 1332 NH2 ARG A 99 21.088 3.189 -2.045 1.00 34.52 N ATOM 0 H ARG A 99 14.367 2.638 -1.317 1.00 42.13 H new ATOM 0 HA ARG A 99 17.089 3.813 -1.668 1.00 44.02 H new ATOM 0 HB2 ARG A 99 15.191 2.632 -3.730 1.00 74.13 H new ATOM 0 HB3 ARG A 99 16.789 3.284 -4.033 1.00 74.13 H new ATOM 0 HG2 ARG A 99 16.638 1.073 -2.060 1.00 21.34 H new ATOM 0 HG3 ARG A 99 16.250 0.656 -3.717 1.00 21.34 H new ATOM 0 HD2 ARG A 99 18.619 0.289 -3.290 1.00 61.45 H new ATOM 0 HD3 ARG A 99 18.406 1.555 -4.483 1.00 61.45 H new ATOM 0 HE ARG A 99 18.644 2.766 -1.899 1.00 34.35 H new ATOM 0 HH11 ARG A 99 20.512 0.947 -4.279 1.00 44.24 H new ATOM 0 HH12 ARG A 99 22.046 1.703 -3.835 1.00 44.24 H new ATOM 0 HH21 ARG A 99 20.604 3.747 -1.342 1.00 34.52 H new ATOM 0 HH22 ARG A 99 22.095 3.289 -2.171 1.00 34.52 H new ATOM 1346 N GLU A 100 15.914 5.851 -2.850 1.00 51.15 N ATOM 1347 CA GLU A 100 15.175 7.075 -3.105 1.00 32.21 C ATOM 1348 C GLU A 100 14.104 6.861 -4.147 1.00 24.33 C ATOM 1349 O GLU A 100 14.363 6.320 -5.231 1.00 52.10 O ATOM 1350 CB GLU A 100 16.080 8.248 -3.456 1.00 23.43 C ATOM 1351 CG GLU A 100 16.948 8.683 -2.290 1.00 70.34 C ATOM 1352 CD GLU A 100 17.848 9.856 -2.607 1.00 0.12 C ATOM 1353 OE1 GLU A 100 18.450 9.889 -3.690 1.00 73.04 O ATOM 1354 OE2 GLU A 100 17.954 10.772 -1.763 1.00 53.42 O ATOM 0 H GLU A 100 16.906 5.880 -3.087 1.00 51.15 H new ATOM 0 HA GLU A 100 14.682 7.343 -2.171 1.00 32.21 H new ATOM 0 HB2 GLU A 100 16.718 7.972 -4.296 1.00 23.43 H new ATOM 0 HB3 GLU A 100 15.469 9.089 -3.783 1.00 23.43 H new ATOM 0 HG2 GLU A 100 16.306 8.946 -1.449 1.00 70.34 H new ATOM 0 HG3 GLU A 100 17.562 7.841 -1.972 1.00 70.34 H new ATOM 1361 N TRP A 101 12.905 7.261 -3.799 1.00 21.35 N ATOM 1362 CA TRP A 101 11.760 7.030 -4.626 1.00 64.20 C ATOM 1363 C TRP A 101 11.736 7.991 -5.808 1.00 25.11 C ATOM 1364 O TRP A 101 12.074 9.169 -5.679 1.00 43.01 O ATOM 1365 CB TRP A 101 10.474 7.151 -3.788 1.00 42.20 C ATOM 1366 CG TRP A 101 9.250 7.345 -4.622 1.00 31.05 C ATOM 1367 CD1 TRP A 101 8.750 8.528 -5.052 1.00 70.51 C ATOM 1368 CD2 TRP A 101 8.388 6.340 -5.137 1.00 41.32 C ATOM 1369 NE1 TRP A 101 7.641 8.327 -5.813 1.00 62.51 N ATOM 1370 CE2 TRP A 101 7.389 6.998 -5.881 1.00 72.10 C ATOM 1371 CE3 TRP A 101 8.362 4.957 -5.041 1.00 62.32 C ATOM 1372 CZ2 TRP A 101 6.372 6.320 -6.530 1.00 44.12 C ATOM 1373 CZ3 TRP A 101 7.351 4.278 -5.689 1.00 51.24 C ATOM 1374 CH2 TRP A 101 6.369 4.958 -6.423 1.00 2.41 C ATOM 0 H TRP A 101 12.702 7.757 -2.931 1.00 21.35 H new ATOM 0 HA TRP A 101 11.819 6.019 -5.028 1.00 64.20 H new ATOM 0 HB2 TRP A 101 10.356 6.252 -3.182 1.00 42.20 H new ATOM 0 HB3 TRP A 101 10.574 7.989 -3.098 1.00 42.20 H new ATOM 0 HD1 TRP A 101 9.173 9.495 -4.823 1.00 70.51 H new ATOM 0 HE1 TRP A 101 7.089 9.059 -6.260 1.00 62.51 H new ATOM 0 HE3 TRP A 101 9.113 4.426 -4.474 1.00 62.32 H new ATOM 0 HZ2 TRP A 101 5.615 6.844 -7.095 1.00 44.12 H new ATOM 0 HZ3 TRP A 101 7.315 3.200 -5.630 1.00 51.24 H new ATOM 0 HH2 TRP A 101 5.592 4.392 -6.915 1.00 2.41 H new ATOM 1385 N GLU A 102 11.340 7.481 -6.959 1.00 1.21 N ATOM 1386 CA GLU A 102 11.251 8.262 -8.174 1.00 54.12 C ATOM 1387 C GLU A 102 9.921 7.952 -8.878 1.00 24.24 C ATOM 1388 O GLU A 102 9.513 6.781 -8.945 1.00 1.34 O ATOM 1389 CB GLU A 102 12.424 7.883 -9.082 1.00 21.41 C ATOM 1390 CG GLU A 102 13.790 8.219 -8.497 1.00 2.43 C ATOM 1391 CD GLU A 102 14.932 7.769 -9.365 1.00 21.22 C ATOM 1392 OE1 GLU A 102 14.954 6.592 -9.779 1.00 14.55 O ATOM 1393 OE2 GLU A 102 15.841 8.583 -9.626 1.00 23.34 O ATOM 0 H GLU A 102 11.069 6.505 -7.076 1.00 1.21 H new ATOM 0 HA GLU A 102 11.292 9.327 -7.946 1.00 54.12 H new ATOM 0 HB2 GLU A 102 12.381 6.813 -9.288 1.00 21.41 H new ATOM 0 HB3 GLU A 102 12.312 8.396 -10.037 1.00 21.41 H new ATOM 0 HG2 GLU A 102 13.859 9.296 -8.347 1.00 2.43 H new ATOM 0 HG3 GLU A 102 13.882 7.754 -7.516 1.00 2.43 H new ATOM 1400 N PHE A 103 9.267 8.975 -9.406 1.00 51.42 N ATOM 1401 CA PHE A 103 7.977 8.799 -10.059 1.00 64.52 C ATOM 1402 C PHE A 103 8.151 8.454 -11.514 1.00 34.51 C ATOM 1403 O PHE A 103 8.734 9.221 -12.281 1.00 4.30 O ATOM 1404 CB PHE A 103 7.122 10.071 -9.971 1.00 2.43 C ATOM 1405 CG PHE A 103 6.553 10.373 -8.634 1.00 54.45 C ATOM 1406 CD1 PHE A 103 5.377 9.768 -8.222 1.00 63.52 C ATOM 1407 CD2 PHE A 103 7.172 11.276 -7.791 1.00 34.34 C ATOM 1408 CE1 PHE A 103 4.831 10.054 -6.985 1.00 54.42 C ATOM 1409 CE2 PHE A 103 6.632 11.573 -6.555 1.00 32.54 C ATOM 1410 CZ PHE A 103 5.459 10.958 -6.153 1.00 75.34 C ATOM 0 H PHE A 103 9.608 9.936 -9.396 1.00 51.42 H new ATOM 0 HA PHE A 103 7.474 7.984 -9.538 1.00 64.52 H new ATOM 0 HB2 PHE A 103 7.731 10.918 -10.286 1.00 2.43 H new ATOM 0 HB3 PHE A 103 6.302 9.985 -10.684 1.00 2.43 H new ATOM 0 HD1 PHE A 103 4.881 9.065 -8.875 1.00 63.52 H new ATOM 0 HD2 PHE A 103 8.089 11.755 -8.102 1.00 34.34 H new ATOM 0 HE1 PHE A 103 3.917 9.572 -6.671 1.00 54.42 H new ATOM 0 HE2 PHE A 103 7.123 12.282 -5.905 1.00 32.54 H new ATOM 0 HZ PHE A 103 5.035 11.186 -5.186 1.00 75.34 H new ATOM 1420 N GLN A 104 7.651 7.306 -11.886 1.00 33.25 N ATOM 1421 CA GLN A 104 7.660 6.873 -13.258 1.00 40.22 C ATOM 1422 C GLN A 104 6.504 7.531 -14.010 1.00 43.44 C ATOM 1423 O GLN A 104 6.694 8.164 -15.046 1.00 22.10 O ATOM 1424 CB GLN A 104 7.531 5.343 -13.308 1.00 72.32 C ATOM 1425 CG GLN A 104 7.539 4.736 -14.692 1.00 33.24 C ATOM 1426 CD GLN A 104 7.421 3.231 -14.637 1.00 32.32 C ATOM 1427 OE1 GLN A 104 6.320 2.686 -14.616 1.00 61.13 O ATOM 1428 NE2 GLN A 104 8.550 2.554 -14.614 1.00 13.42 N ATOM 0 H GLN A 104 7.223 6.641 -11.242 1.00 33.25 H new ATOM 0 HA GLN A 104 8.597 7.165 -13.732 1.00 40.22 H new ATOM 0 HB2 GLN A 104 8.349 4.908 -12.734 1.00 72.32 H new ATOM 0 HB3 GLN A 104 6.605 5.057 -12.810 1.00 72.32 H new ATOM 0 HG2 GLN A 104 6.714 5.146 -15.275 1.00 33.24 H new ATOM 0 HG3 GLN A 104 8.460 5.011 -15.206 1.00 33.24 H new ATOM 0 HE21 GLN A 104 9.442 3.049 -14.633 1.00 13.42 H new ATOM 0 HE22 GLN A 104 8.533 1.535 -14.577 1.00 13.42 H new