USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 423 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 75 CYS SG : rot -124:sc= 0.652 USER MOD Set 1.2: A 77 HIS : no HD1:sc= -5.19! C(o=-4.5!,f=-2.8!) USER MOD Set 1.3: A 94 CYS SG : rot -130:sc= 0.0279 USER MOD Set 2.1: A 48 HIS : no HD1:sc= -0.256 X(o=-0.26,f=-0.21) USER MOD Set 2.2: A 50 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 42 CYS SG : rot 30:sc= 1.03 USER MOD Set 3.2: A 45 CYS SG : rot -62:sc= 0.628 USER MOD Set 3.3: A 53 CYS SG : rot -120:sc= 1.32 USER MOD Set 3.4: A 56 CYS SG : rot 154:sc= -1.82! USER MOD Set 3.5: A 68 CYS SG : rot 150:sc= 0.362 USER MOD Set 3.6: A 80 HIS : no HE2:sc= -0.121 K(o=1.8,f=0.75) USER MOD Set 3.7: A 82 HIS : no HD1:sc= -0.13 K(o=1.8,f=-0.35) USER MOD Set 3.8: A 83 CYS SG : rot -164:sc= 0.539 USER MOD Single : A 41 ASN : amide:sc= 0.0869 X(o=0.087,f=0) USER MOD Single : A 47 ASN : amide:sc= 1.2 K(o=1.2,f=-4.8!) USER MOD Single : A 57 GLN : amide:sc= 1.01 K(o=1,f=-1) USER MOD Single : A 69 THR OG1 : rot 180:sc= -0.185 USER MOD Single : A 76 ASN : amide:sc= -1.11 K(o=-1.1,f=-0.13) USER MOD Single : A 85 SER OG : rot 80:sc= 1.22 USER MOD Single : A 89 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0456) USER MOD Single : A 90 THR OG1 : rot 1:sc= 1.14 USER MOD Single : A 92 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 98 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 104 GLN : amide:sc= -0.143 K(o=-0.14,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 436 N ASP A 40 1.373 -5.295 -6.587 1.00 31.41 N ATOM 437 CA ASP A 40 0.002 -5.422 -7.060 1.00 41.41 C ATOM 438 C ASP A 40 -0.954 -4.860 -6.047 1.00 22.55 C ATOM 439 O ASP A 40 -2.175 -4.916 -6.216 1.00 24.34 O ATOM 440 CB ASP A 40 -0.372 -6.853 -7.375 1.00 2.10 C ATOM 441 CG ASP A 40 0.379 -7.413 -8.555 1.00 62.15 C ATOM 442 OD1 ASP A 40 0.270 -6.838 -9.660 1.00 64.24 O ATOM 443 OD2 ASP A 40 1.067 -8.446 -8.394 1.00 1.31 O ATOM 0 HA ASP A 40 -0.066 -4.853 -7.988 1.00 41.41 H new ATOM 0 HB2 ASP A 40 -0.178 -7.474 -6.500 1.00 2.10 H new ATOM 0 HB3 ASP A 40 -1.442 -6.907 -7.574 1.00 2.10 H new ATOM 448 N ASN A 41 -0.409 -4.345 -4.985 1.00 14.35 N ATOM 449 CA ASN A 41 -1.176 -3.667 -3.999 1.00 54.41 C ATOM 450 C ASN A 41 -0.376 -2.508 -3.481 1.00 51.12 C ATOM 451 O ASN A 41 0.825 -2.417 -3.708 1.00 1.33 O ATOM 452 CB ASN A 41 -1.570 -4.603 -2.834 1.00 50.22 C ATOM 453 CG ASN A 41 -0.389 -5.143 -2.043 1.00 52.54 C ATOM 454 OD1 ASN A 41 0.160 -6.190 -2.368 1.00 54.11 O ATOM 455 ND2 ASN A 41 -0.003 -4.439 -0.991 1.00 41.41 N ATOM 0 H ASN A 41 0.590 -4.387 -4.783 1.00 14.35 H new ATOM 0 HA ASN A 41 -2.101 -3.316 -4.457 1.00 54.41 H new ATOM 0 HB2 ASN A 41 -2.231 -4.063 -2.156 1.00 50.22 H new ATOM 0 HB3 ASN A 41 -2.140 -5.442 -3.233 1.00 50.22 H new ATOM 0 HD21 ASN A 41 0.777 -4.763 -0.419 1.00 41.41 H new ATOM 0 HD22 ASN A 41 -0.485 -3.572 -0.753 1.00 41.41 H new ATOM 462 N CYS A 42 -1.039 -1.619 -2.819 1.00 52.44 N ATOM 463 CA CYS A 42 -0.374 -0.544 -2.155 1.00 2.41 C ATOM 464 C CYS A 42 0.058 -1.080 -0.820 1.00 44.25 C ATOM 465 O CYS A 42 -0.765 -1.578 -0.077 1.00 42.20 O ATOM 466 CB CYS A 42 -1.350 0.610 -1.952 1.00 11.05 C ATOM 467 SG CYS A 42 -0.608 2.158 -1.339 1.00 22.02 S ATOM 0 H CYS A 42 -2.054 -1.616 -2.722 1.00 52.44 H new ATOM 0 HA CYS A 42 0.475 -0.178 -2.733 1.00 2.41 H new ATOM 0 HB2 CYS A 42 -1.847 0.815 -2.900 1.00 11.05 H new ATOM 0 HB3 CYS A 42 -2.121 0.293 -1.250 1.00 11.05 H new ATOM 0 HG CYS A 42 0.620 2.246 -1.756 1.00 22.02 H new ATOM 472 N ALA A 43 1.321 -1.005 -0.516 1.00 60.41 N ATOM 473 CA ALA A 43 1.796 -1.549 0.742 1.00 1.32 C ATOM 474 C ALA A 43 1.578 -0.547 1.853 1.00 33.15 C ATOM 475 O ALA A 43 1.541 -0.899 3.027 1.00 43.30 O ATOM 476 CB ALA A 43 3.266 -1.909 0.632 1.00 4.13 C ATOM 0 H ALA A 43 2.038 -0.581 -1.105 1.00 60.41 H new ATOM 0 HA ALA A 43 1.234 -2.454 0.974 1.00 1.32 H new ATOM 0 HB1 ALA A 43 3.613 -2.316 1.582 1.00 4.13 H new ATOM 0 HB2 ALA A 43 3.401 -2.653 -0.153 1.00 4.13 H new ATOM 0 HB3 ALA A 43 3.842 -1.016 0.388 1.00 4.13 H new ATOM 482 N ILE A 44 1.415 0.702 1.460 1.00 14.34 N ATOM 483 CA ILE A 44 1.340 1.806 2.395 1.00 24.42 C ATOM 484 C ILE A 44 0.045 1.758 3.205 1.00 12.21 C ATOM 485 O ILE A 44 0.055 1.889 4.433 1.00 21.31 O ATOM 486 CB ILE A 44 1.476 3.141 1.638 1.00 35.23 C ATOM 487 CG1 ILE A 44 2.787 3.107 0.841 1.00 32.31 C ATOM 488 CG2 ILE A 44 1.463 4.322 2.608 1.00 12.25 C ATOM 489 CD1 ILE A 44 3.030 4.316 -0.025 1.00 21.02 C ATOM 0 H ILE A 44 1.331 0.979 0.482 1.00 14.34 H new ATOM 0 HA ILE A 44 2.165 1.721 3.102 1.00 24.42 H new ATOM 0 HB ILE A 44 0.631 3.270 0.961 1.00 35.23 H new ATOM 0 HG12 ILE A 44 3.618 3.004 1.539 1.00 32.31 H new ATOM 0 HG13 ILE A 44 2.789 2.219 0.210 1.00 32.31 H new ATOM 0 HG21 ILE A 44 1.560 5.253 2.049 1.00 12.25 H new ATOM 0 HG22 ILE A 44 0.524 4.328 3.162 1.00 12.25 H new ATOM 0 HG23 ILE A 44 2.295 4.229 3.306 1.00 12.25 H new ATOM 0 HD11 ILE A 44 3.979 4.203 -0.550 1.00 21.02 H new ATOM 0 HD12 ILE A 44 2.223 4.411 -0.751 1.00 21.02 H new ATOM 0 HD13 ILE A 44 3.064 5.209 0.599 1.00 21.02 H new ATOM 501 N CYS A 45 -1.055 1.537 2.513 1.00 70.12 N ATOM 502 CA CYS A 45 -2.357 1.385 3.153 1.00 30.14 C ATOM 503 C CYS A 45 -2.706 -0.089 3.242 1.00 22.52 C ATOM 504 O CYS A 45 -3.542 -0.510 4.042 1.00 3.22 O ATOM 505 CB CYS A 45 -3.415 2.106 2.316 1.00 73.01 C ATOM 506 SG CYS A 45 -3.452 1.604 0.568 1.00 23.10 S ATOM 0 H CYS A 45 -1.077 1.457 1.496 1.00 70.12 H new ATOM 0 HA CYS A 45 -2.326 1.813 4.155 1.00 30.14 H new ATOM 0 HB2 CYS A 45 -4.396 1.924 2.755 1.00 73.01 H new ATOM 0 HB3 CYS A 45 -3.235 3.180 2.370 1.00 73.01 H new ATOM 0 HG CYS A 45 -2.311 1.886 0.011 1.00 23.10 H new ATOM 511 N ARG A 46 -2.030 -0.850 2.414 1.00 13.40 N ATOM 512 CA ARG A 46 -2.289 -2.249 2.187 1.00 52.45 C ATOM 513 C ARG A 46 -3.689 -2.479 1.647 1.00 72.44 C ATOM 514 O ARG A 46 -4.560 -3.056 2.301 1.00 12.01 O ATOM 515 CB ARG A 46 -1.941 -3.167 3.362 1.00 45.02 C ATOM 516 CG ARG A 46 -2.121 -4.643 3.019 1.00 13.12 C ATOM 517 CD ARG A 46 -1.680 -5.568 4.133 1.00 1.12 C ATOM 518 NE ARG A 46 -2.472 -5.400 5.349 1.00 52.34 N ATOM 519 CZ ARG A 46 -2.481 -6.267 6.364 1.00 33.12 C ATOM 520 NH1 ARG A 46 -1.866 -7.440 6.250 1.00 34.25 N ATOM 521 NH2 ARG A 46 -3.137 -5.974 7.473 1.00 55.54 N ATOM 0 H ARG A 46 -1.252 -0.495 1.858 1.00 13.40 H new ATOM 0 HA ARG A 46 -1.586 -2.549 1.410 1.00 52.45 H new ATOM 0 HB2 ARG A 46 -0.909 -2.990 3.665 1.00 45.02 H new ATOM 0 HB3 ARG A 46 -2.571 -2.915 4.215 1.00 45.02 H new ATOM 0 HG2 ARG A 46 -3.170 -4.832 2.791 1.00 13.12 H new ATOM 0 HG3 ARG A 46 -1.553 -4.873 2.118 1.00 13.12 H new ATOM 0 HD2 ARG A 46 -1.756 -6.601 3.794 1.00 1.12 H new ATOM 0 HD3 ARG A 46 -0.630 -5.383 4.359 1.00 1.12 H new ATOM 0 HE ARG A 46 -3.055 -4.567 5.427 1.00 52.34 H new ATOM 0 HH11 ARG A 46 -1.384 -7.681 5.384 1.00 34.25 H new ATOM 0 HH12 ARG A 46 -1.876 -8.099 7.029 1.00 34.25 H new ATOM 0 HH21 ARG A 46 -3.635 -5.087 7.552 1.00 55.54 H new ATOM 0 HH22 ARG A 46 -3.146 -6.635 8.250 1.00 55.54 H new ATOM 535 N ASN A 47 -3.913 -1.942 0.478 1.00 74.20 N ATOM 536 CA ASN A 47 -5.090 -2.275 -0.302 1.00 34.42 C ATOM 537 C ASN A 47 -4.648 -2.517 -1.726 1.00 62.31 C ATOM 538 O ASN A 47 -3.503 -2.239 -2.051 1.00 13.21 O ATOM 539 CB ASN A 47 -6.171 -1.184 -0.242 1.00 12.30 C ATOM 540 CG ASN A 47 -7.485 -1.687 -0.819 1.00 54.24 C ATOM 541 OD1 ASN A 47 -7.777 -2.878 -0.774 1.00 43.04 O ATOM 542 ND2 ASN A 47 -8.276 -0.811 -1.351 1.00 42.32 N ATOM 0 H ASN A 47 -3.293 -1.264 0.035 1.00 74.20 H new ATOM 0 HA ASN A 47 -5.550 -3.169 0.118 1.00 34.42 H new ATOM 0 HB2 ASN A 47 -6.320 -0.871 0.791 1.00 12.30 H new ATOM 0 HB3 ASN A 47 -5.838 -0.306 -0.796 1.00 12.30 H new ATOM 0 HD21 ASN A 47 -9.169 -1.104 -1.747 1.00 42.32 H new ATOM 0 HD22 ASN A 47 -8.006 0.172 -1.374 1.00 42.32 H new ATOM 549 N HIS A 48 -5.533 -3.015 -2.570 1.00 64.12 N ATOM 550 CA HIS A 48 -5.160 -3.420 -3.923 1.00 2.44 C ATOM 551 C HIS A 48 -4.589 -2.241 -4.730 1.00 51.34 C ATOM 552 O HIS A 48 -4.833 -1.065 -4.404 1.00 61.04 O ATOM 553 CB HIS A 48 -6.347 -4.063 -4.650 1.00 52.32 C ATOM 554 CG HIS A 48 -5.939 -4.877 -5.842 1.00 21.20 C ATOM 555 ND1 HIS A 48 -6.460 -4.696 -7.105 1.00 25.31 N ATOM 556 CD2 HIS A 48 -5.055 -5.894 -5.946 1.00 53.42 C ATOM 557 CE1 HIS A 48 -5.911 -5.576 -7.931 1.00 63.34 C ATOM 558 NE2 HIS A 48 -5.059 -6.306 -7.251 1.00 62.02 N ATOM 0 H HIS A 48 -6.519 -3.151 -2.346 1.00 64.12 H new ATOM 0 HA HIS A 48 -4.371 -4.168 -3.836 1.00 2.44 H new ATOM 0 HB2 HIS A 48 -6.891 -4.700 -3.952 1.00 52.32 H new ATOM 0 HB3 HIS A 48 -7.035 -3.281 -4.970 1.00 52.32 H new ATOM 0 HD2 HIS A 48 -4.456 -6.305 -5.147 1.00 53.42 H new ATOM 0 HE1 HIS A 48 -6.128 -5.675 -8.984 1.00 63.34 H new ATOM 0 HE2 HIS A 48 -4.490 -7.061 -7.634 1.00 62.02 H new ATOM 566 N ILE A 49 -3.835 -2.563 -5.783 1.00 10.24 N ATOM 567 CA ILE A 49 -3.069 -1.579 -6.527 1.00 25.23 C ATOM 568 C ILE A 49 -3.925 -0.442 -7.080 1.00 34.44 C ATOM 569 O ILE A 49 -3.580 0.727 -6.927 1.00 43.34 O ATOM 570 CB ILE A 49 -2.268 -2.232 -7.693 1.00 50.24 C ATOM 571 CG1 ILE A 49 -1.472 -1.179 -8.441 1.00 23.43 C ATOM 572 CG2 ILE A 49 -3.169 -3.019 -8.638 1.00 43.40 C ATOM 573 CD1 ILE A 49 -0.451 -0.515 -7.563 1.00 3.12 C ATOM 0 H ILE A 49 -3.743 -3.515 -6.138 1.00 10.24 H new ATOM 0 HA ILE A 49 -2.374 -1.153 -5.803 1.00 25.23 H new ATOM 0 HB ILE A 49 -1.572 -2.948 -7.256 1.00 50.24 H new ATOM 0 HG12 ILE A 49 -0.972 -1.640 -9.293 1.00 23.43 H new ATOM 0 HG13 ILE A 49 -2.152 -0.426 -8.839 1.00 23.43 H new ATOM 0 HG21 ILE A 49 -2.567 -3.456 -9.435 1.00 43.40 H new ATOM 0 HG22 ILE A 49 -3.671 -3.813 -8.085 1.00 43.40 H new ATOM 0 HG23 ILE A 49 -3.914 -2.351 -9.071 1.00 43.40 H new ATOM 0 HD11 ILE A 49 0.095 0.231 -8.140 1.00 3.12 H new ATOM 0 HD12 ILE A 49 -0.952 -0.030 -6.725 1.00 3.12 H new ATOM 0 HD13 ILE A 49 0.246 -1.263 -7.186 1.00 3.12 H new ATOM 585 N MET A 50 -5.040 -0.761 -7.665 1.00 12.21 N ATOM 586 CA MET A 50 -5.893 0.265 -8.179 1.00 30.14 C ATOM 587 C MET A 50 -7.260 0.235 -7.516 1.00 55.22 C ATOM 588 O MET A 50 -8.176 -0.458 -7.957 1.00 11.43 O ATOM 589 CB MET A 50 -5.943 0.305 -9.727 1.00 31.23 C ATOM 590 CG MET A 50 -5.823 -1.041 -10.456 1.00 72.42 C ATOM 591 SD MET A 50 -6.926 -2.335 -9.859 1.00 70.45 S ATOM 592 CE MET A 50 -6.568 -3.636 -11.038 1.00 23.31 C ATOM 0 H MET A 50 -5.377 -1.714 -7.797 1.00 12.21 H new ATOM 0 HA MET A 50 -5.443 1.220 -7.906 1.00 30.14 H new ATOM 0 HB2 MET A 50 -6.882 0.771 -10.025 1.00 31.23 H new ATOM 0 HB3 MET A 50 -5.140 0.954 -10.077 1.00 31.23 H new ATOM 0 HG2 MET A 50 -6.017 -0.881 -11.517 1.00 72.42 H new ATOM 0 HG3 MET A 50 -4.795 -1.393 -10.370 1.00 72.42 H new ATOM 0 HE1 MET A 50 -7.173 -4.513 -10.807 1.00 23.31 H new ATOM 0 HE2 MET A 50 -6.802 -3.289 -12.045 1.00 23.31 H new ATOM 0 HE3 MET A 50 -5.512 -3.898 -10.981 1.00 23.31 H new ATOM 602 N ASP A 51 -7.360 0.959 -6.418 1.00 40.33 N ATOM 603 CA ASP A 51 -8.564 1.002 -5.598 1.00 33.54 C ATOM 604 C ASP A 51 -8.444 2.188 -4.635 1.00 40.42 C ATOM 605 O ASP A 51 -7.453 2.935 -4.683 1.00 74.54 O ATOM 606 CB ASP A 51 -8.718 -0.338 -4.815 1.00 13.51 C ATOM 607 CG ASP A 51 -10.043 -0.499 -4.061 1.00 71.45 C ATOM 608 OD1 ASP A 51 -10.983 0.282 -4.301 1.00 72.30 O ATOM 609 OD2 ASP A 51 -10.156 -1.422 -3.214 1.00 13.03 O ATOM 0 H ASP A 51 -6.602 1.542 -6.063 1.00 40.33 H new ATOM 0 HA ASP A 51 -9.449 1.128 -6.222 1.00 33.54 H new ATOM 0 HB2 ASP A 51 -8.614 -1.166 -5.517 1.00 13.51 H new ATOM 0 HB3 ASP A 51 -7.899 -0.420 -4.101 1.00 13.51 H new ATOM 614 N LEU A 52 -9.439 2.368 -3.808 1.00 54.23 N ATOM 615 CA LEU A 52 -9.450 3.358 -2.752 1.00 61.34 C ATOM 616 C LEU A 52 -8.493 2.941 -1.634 1.00 5.14 C ATOM 617 O LEU A 52 -8.289 1.765 -1.412 1.00 1.31 O ATOM 618 CB LEU A 52 -10.871 3.473 -2.217 1.00 64.13 C ATOM 619 CG LEU A 52 -11.881 4.119 -3.165 1.00 53.21 C ATOM 620 CD1 LEU A 52 -13.298 3.899 -2.668 1.00 71.40 C ATOM 621 CD2 LEU A 52 -11.606 5.607 -3.232 1.00 2.24 C ATOM 0 H LEU A 52 -10.294 1.814 -3.848 1.00 54.23 H new ATOM 0 HA LEU A 52 -9.122 4.323 -3.138 1.00 61.34 H new ATOM 0 HB2 LEU A 52 -11.226 2.475 -1.961 1.00 64.13 H new ATOM 0 HB3 LEU A 52 -10.847 4.049 -1.292 1.00 64.13 H new ATOM 0 HG LEU A 52 -11.781 3.666 -4.151 1.00 53.21 H new ATOM 0 HD11 LEU A 52 -14.002 4.366 -3.357 1.00 71.40 H new ATOM 0 HD12 LEU A 52 -13.502 2.830 -2.611 1.00 71.40 H new ATOM 0 HD13 LEU A 52 -13.410 4.343 -1.679 1.00 71.40 H new ATOM 0 HD21 LEU A 52 -12.321 6.079 -3.906 1.00 2.24 H new ATOM 0 HD22 LEU A 52 -11.705 6.040 -2.237 1.00 2.24 H new ATOM 0 HD23 LEU A 52 -10.594 5.774 -3.602 1.00 2.24 H new ATOM 633 N CYS A 53 -7.885 3.896 -0.967 1.00 61.32 N ATOM 634 CA CYS A 53 -6.965 3.592 0.131 1.00 63.12 C ATOM 635 C CYS A 53 -7.750 3.214 1.405 1.00 44.33 C ATOM 636 O CYS A 53 -8.982 3.108 1.379 1.00 13.54 O ATOM 637 CB CYS A 53 -6.093 4.818 0.421 1.00 54.21 C ATOM 638 SG CYS A 53 -5.454 5.664 -1.063 1.00 31.23 S ATOM 0 H CYS A 53 -8.004 4.891 -1.157 1.00 61.32 H new ATOM 0 HA CYS A 53 -6.338 2.750 -0.162 1.00 63.12 H new ATOM 0 HB2 CYS A 53 -6.674 5.530 1.007 1.00 54.21 H new ATOM 0 HB3 CYS A 53 -5.250 4.510 1.039 1.00 54.21 H new ATOM 0 HG CYS A 53 -4.154 5.666 -1.035 1.00 31.23 H new ATOM 643 N ILE A 54 -7.007 3.054 2.513 1.00 52.22 N ATOM 644 CA ILE A 54 -7.535 2.706 3.856 1.00 13.23 C ATOM 645 C ILE A 54 -8.852 3.380 4.190 1.00 42.13 C ATOM 646 O ILE A 54 -9.917 2.783 4.068 1.00 53.34 O ATOM 647 CB ILE A 54 -6.517 3.067 4.958 1.00 51.44 C ATOM 648 CG1 ILE A 54 -5.678 4.299 4.554 1.00 70.13 C ATOM 649 CG2 ILE A 54 -5.658 1.885 5.331 1.00 31.44 C ATOM 650 CD1 ILE A 54 -4.588 4.661 5.530 1.00 23.13 C ATOM 0 H ILE A 54 -5.993 3.165 2.506 1.00 52.22 H new ATOM 0 HA ILE A 54 -7.708 1.630 3.821 1.00 13.23 H new ATOM 0 HB ILE A 54 -7.075 3.338 5.855 1.00 51.44 H new ATOM 0 HG12 ILE A 54 -5.228 4.112 3.579 1.00 70.13 H new ATOM 0 HG13 ILE A 54 -6.344 5.154 4.439 1.00 70.13 H new ATOM 0 HG21 ILE A 54 -4.954 2.178 6.110 1.00 31.44 H new ATOM 0 HG22 ILE A 54 -6.291 1.077 5.699 1.00 31.44 H new ATOM 0 HG23 ILE A 54 -5.108 1.544 4.454 1.00 31.44 H new ATOM 0 HD11 ILE A 54 -4.050 5.537 5.167 1.00 23.13 H new ATOM 0 HD12 ILE A 54 -5.029 4.883 6.502 1.00 23.13 H new ATOM 0 HD13 ILE A 54 -3.895 3.825 5.628 1.00 23.13 H new ATOM 662 N GLU A 55 -8.772 4.606 4.645 1.00 60.10 N ATOM 663 CA GLU A 55 -9.942 5.370 4.951 1.00 34.42 C ATOM 664 C GLU A 55 -10.653 5.749 3.695 1.00 55.14 C ATOM 665 O GLU A 55 -11.853 5.871 3.686 1.00 64.13 O ATOM 666 CB GLU A 55 -9.595 6.618 5.718 1.00 0.24 C ATOM 667 CG GLU A 55 -8.946 6.350 7.054 1.00 64.12 C ATOM 668 CD GLU A 55 -8.726 7.635 7.819 1.00 14.54 C ATOM 669 OE1 GLU A 55 -8.027 8.528 7.293 1.00 61.42 O ATOM 670 OE2 GLU A 55 -9.288 7.786 8.925 1.00 54.14 O ATOM 0 H GLU A 55 -7.893 5.096 4.811 1.00 60.10 H new ATOM 0 HA GLU A 55 -10.590 4.748 5.569 1.00 34.42 H new ATOM 0 HB2 GLU A 55 -8.924 7.230 5.115 1.00 0.24 H new ATOM 0 HB3 GLU A 55 -10.503 7.201 5.876 1.00 0.24 H new ATOM 0 HG2 GLU A 55 -9.574 5.678 7.639 1.00 64.12 H new ATOM 0 HG3 GLU A 55 -7.992 5.845 6.904 1.00 64.12 H new ATOM 677 N CYS A 56 -9.891 5.909 2.626 1.00 70.21 N ATOM 678 CA CYS A 56 -10.404 6.465 1.382 1.00 55.55 C ATOM 679 C CYS A 56 -11.610 5.701 0.828 1.00 43.14 C ATOM 680 O CYS A 56 -12.501 6.306 0.245 1.00 2.25 O ATOM 681 CB CYS A 56 -9.306 6.532 0.352 1.00 44.53 C ATOM 682 SG CYS A 56 -7.923 7.595 0.848 1.00 65.31 S ATOM 0 H CYS A 56 -8.903 5.659 2.594 1.00 70.21 H new ATOM 0 HA CYS A 56 -10.757 7.470 1.611 1.00 55.55 H new ATOM 0 HB2 CYS A 56 -8.932 5.526 0.163 1.00 44.53 H new ATOM 0 HB3 CYS A 56 -9.720 6.900 -0.587 1.00 44.53 H new ATOM 0 HG CYS A 56 -6.840 7.209 0.241 1.00 65.31 H new ATOM 687 N GLN A 57 -11.632 4.391 0.992 1.00 23.11 N ATOM 688 CA GLN A 57 -12.809 3.618 0.615 1.00 52.25 C ATOM 689 C GLN A 57 -14.060 3.999 1.409 1.00 54.21 C ATOM 690 O GLN A 57 -15.149 4.094 0.850 1.00 34.54 O ATOM 691 CB GLN A 57 -12.532 2.115 0.612 1.00 12.13 C ATOM 692 CG GLN A 57 -11.871 1.568 1.859 1.00 64.52 C ATOM 693 CD GLN A 57 -12.835 1.293 2.996 1.00 73.12 C ATOM 694 OE1 GLN A 57 -14.003 0.954 2.781 1.00 62.12 O ATOM 695 NE2 GLN A 57 -12.359 1.449 4.212 1.00 54.31 N ATOM 0 H GLN A 57 -10.863 3.843 1.377 1.00 23.11 H new ATOM 0 HA GLN A 57 -13.036 3.889 -0.416 1.00 52.25 H new ATOM 0 HB2 GLN A 57 -13.476 1.590 0.463 1.00 12.13 H new ATOM 0 HB3 GLN A 57 -11.899 1.882 -0.245 1.00 12.13 H new ATOM 0 HG2 GLN A 57 -11.350 0.645 1.607 1.00 64.52 H new ATOM 0 HG3 GLN A 57 -11.116 2.277 2.199 1.00 64.52 H new ATOM 0 HE21 GLN A 57 -11.388 1.730 4.347 1.00 54.31 H new ATOM 0 HE22 GLN A 57 -12.961 1.289 5.020 1.00 54.31 H new ATOM 816 N GLU A 67 -9.633 4.150 -8.618 1.00 2.32 N ATOM 817 CA GLU A 67 -8.336 4.253 -8.050 1.00 44.13 C ATOM 818 C GLU A 67 -8.334 5.574 -7.313 1.00 32.12 C ATOM 819 O GLU A 67 -8.694 6.594 -7.892 1.00 41.25 O ATOM 820 CB GLU A 67 -7.234 4.236 -9.146 1.00 40.15 C ATOM 821 CG GLU A 67 -7.344 5.362 -10.182 1.00 3.23 C ATOM 822 CD GLU A 67 -6.210 5.387 -11.188 1.00 5.12 C ATOM 823 OE1 GLU A 67 -5.078 5.774 -10.821 1.00 1.31 O ATOM 824 OE2 GLU A 67 -6.440 5.032 -12.366 1.00 45.40 O ATOM 0 HA GLU A 67 -8.119 3.412 -7.392 1.00 44.13 H new ATOM 0 HB2 GLU A 67 -6.259 4.299 -8.663 1.00 40.15 H new ATOM 0 HB3 GLU A 67 -7.271 3.278 -9.665 1.00 40.15 H new ATOM 0 HG2 GLU A 67 -8.288 5.259 -10.717 1.00 3.23 H new ATOM 0 HG3 GLU A 67 -7.375 6.319 -9.661 1.00 3.23 H new ATOM 831 N CYS A 68 -8.007 5.558 -6.039 1.00 72.24 N ATOM 832 CA CYS A 68 -7.911 6.800 -5.280 1.00 45.14 C ATOM 833 C CYS A 68 -6.932 7.708 -6.002 1.00 61.34 C ATOM 834 O CYS A 68 -7.214 8.877 -6.238 1.00 0.40 O ATOM 835 CB CYS A 68 -7.422 6.517 -3.855 1.00 50.14 C ATOM 836 SG CYS A 68 -7.404 7.969 -2.754 1.00 70.34 S ATOM 0 H CYS A 68 -7.804 4.712 -5.506 1.00 72.24 H new ATOM 0 HA CYS A 68 -8.889 7.277 -5.208 1.00 45.14 H new ATOM 0 HB2 CYS A 68 -8.058 5.750 -3.413 1.00 50.14 H new ATOM 0 HB3 CYS A 68 -6.414 6.104 -3.906 1.00 50.14 H new ATOM 0 HG CYS A 68 -7.611 7.587 -1.529 1.00 70.34 H new ATOM 841 N THR A 69 -5.797 7.110 -6.327 1.00 63.32 N ATOM 842 CA THR A 69 -4.774 7.579 -7.250 1.00 43.21 C ATOM 843 C THR A 69 -3.633 6.577 -7.178 1.00 44.44 C ATOM 844 O THR A 69 -3.333 6.056 -6.096 1.00 3.10 O ATOM 845 CB THR A 69 -4.207 8.999 -6.952 1.00 14.44 C ATOM 846 OG1 THR A 69 -4.016 9.211 -5.546 1.00 20.43 O ATOM 847 CG2 THR A 69 -5.028 10.124 -7.574 1.00 73.35 C ATOM 0 H THR A 69 -5.546 6.210 -5.918 1.00 63.32 H new ATOM 0 HA THR A 69 -5.238 7.658 -8.233 1.00 43.21 H new ATOM 0 HB THR A 69 -3.231 9.032 -7.436 1.00 14.44 H new ATOM 0 HG1 THR A 69 -3.658 10.111 -5.397 1.00 20.43 H new ATOM 0 HG21 THR A 69 -4.576 11.084 -7.326 1.00 73.35 H new ATOM 0 HG22 THR A 69 -5.050 10.002 -8.657 1.00 73.35 H new ATOM 0 HG23 THR A 69 -6.045 10.090 -7.184 1.00 73.35 H new ATOM 855 N VAL A 70 -3.013 6.280 -8.287 1.00 44.43 N ATOM 856 CA VAL A 70 -1.879 5.381 -8.284 1.00 22.34 C ATOM 857 C VAL A 70 -0.741 5.995 -9.081 1.00 41.12 C ATOM 858 O VAL A 70 -0.976 6.780 -9.999 1.00 10.03 O ATOM 859 CB VAL A 70 -2.253 3.961 -8.815 1.00 14.03 C ATOM 860 CG1 VAL A 70 -2.483 3.953 -10.309 1.00 62.10 C ATOM 861 CG2 VAL A 70 -1.209 2.930 -8.424 1.00 2.11 C ATOM 0 H VAL A 70 -3.269 6.643 -9.205 1.00 44.43 H new ATOM 0 HA VAL A 70 -1.553 5.243 -7.253 1.00 22.34 H new ATOM 0 HB VAL A 70 -3.195 3.687 -8.340 1.00 14.03 H new ATOM 0 HG11 VAL A 70 -2.740 2.944 -10.632 1.00 62.10 H new ATOM 0 HG12 VAL A 70 -3.299 4.632 -10.555 1.00 62.10 H new ATOM 0 HG13 VAL A 70 -1.575 4.277 -10.819 1.00 62.10 H new ATOM 0 HG21 VAL A 70 -1.500 1.953 -8.809 1.00 2.11 H new ATOM 0 HG22 VAL A 70 -0.244 3.213 -8.844 1.00 2.11 H new ATOM 0 HG23 VAL A 70 -1.133 2.883 -7.338 1.00 2.11 H new ATOM 871 N ALA A 71 0.474 5.700 -8.687 1.00 42.23 N ATOM 872 CA ALA A 71 1.636 6.193 -9.380 1.00 74.24 C ATOM 873 C ALA A 71 2.663 5.102 -9.474 1.00 43.12 C ATOM 874 O ALA A 71 2.826 4.303 -8.544 1.00 4.24 O ATOM 875 CB ALA A 71 2.215 7.404 -8.667 1.00 43.24 C ATOM 0 H ALA A 71 0.683 5.113 -7.879 1.00 42.23 H new ATOM 0 HA ALA A 71 1.344 6.501 -10.384 1.00 74.24 H new ATOM 0 HB1 ALA A 71 3.092 7.760 -9.208 1.00 43.24 H new ATOM 0 HB2 ALA A 71 1.467 8.196 -8.628 1.00 43.24 H new ATOM 0 HB3 ALA A 71 2.502 7.126 -7.653 1.00 43.24 H new ATOM 881 N TRP A 72 3.345 5.053 -10.582 1.00 34.34 N ATOM 882 CA TRP A 72 4.345 4.059 -10.783 1.00 11.12 C ATOM 883 C TRP A 72 5.688 4.648 -10.429 1.00 73.13 C ATOM 884 O TRP A 72 5.935 5.835 -10.660 1.00 30.52 O ATOM 885 CB TRP A 72 4.362 3.616 -12.236 1.00 12.32 C ATOM 886 CG TRP A 72 2.999 3.330 -12.824 1.00 21.25 C ATOM 887 CD1 TRP A 72 2.480 3.853 -13.970 1.00 21.54 C ATOM 888 CD2 TRP A 72 1.972 2.490 -12.279 1.00 43.33 C ATOM 889 NE1 TRP A 72 1.221 3.369 -14.188 1.00 15.34 N ATOM 890 CE2 TRP A 72 0.879 2.538 -13.163 1.00 32.31 C ATOM 891 CE3 TRP A 72 1.874 1.703 -11.142 1.00 14.23 C ATOM 892 CZ2 TRP A 72 -0.297 1.824 -12.941 1.00 32.30 C ATOM 893 CZ3 TRP A 72 0.706 0.995 -10.917 1.00 53.02 C ATOM 894 CH2 TRP A 72 -0.363 1.059 -11.814 1.00 64.54 C ATOM 0 H TRP A 72 3.221 5.698 -11.362 1.00 34.34 H new ATOM 0 HA TRP A 72 4.129 3.196 -10.154 1.00 11.12 H new ATOM 0 HB2 TRP A 72 4.845 4.390 -12.832 1.00 12.32 H new ATOM 0 HB3 TRP A 72 4.975 2.719 -12.321 1.00 12.32 H new ATOM 0 HD1 TRP A 72 2.992 4.552 -14.615 1.00 21.54 H new ATOM 0 HE1 TRP A 72 0.631 3.594 -14.989 1.00 15.34 H new ATOM 0 HE3 TRP A 72 2.695 1.643 -10.443 1.00 14.23 H new ATOM 0 HZ2 TRP A 72 -1.124 1.875 -13.634 1.00 32.30 H new ATOM 0 HZ3 TRP A 72 0.620 0.382 -10.032 1.00 53.02 H new ATOM 0 HH2 TRP A 72 -1.259 0.492 -11.611 1.00 64.54 H new ATOM 905 N GLY A 73 6.530 3.843 -9.856 1.00 31.13 N ATOM 906 CA GLY A 73 7.839 4.269 -9.492 1.00 21.35 C ATOM 907 C GLY A 73 8.858 3.817 -10.496 1.00 45.02 C ATOM 908 O GLY A 73 8.748 2.706 -11.027 1.00 74.01 O ATOM 0 H GLY A 73 6.324 2.870 -9.629 1.00 31.13 H new ATOM 0 HA2 GLY A 73 7.861 5.356 -9.412 1.00 21.35 H new ATOM 0 HA3 GLY A 73 8.093 3.872 -8.509 1.00 21.35 H new ATOM 912 N VAL A 74 9.859 4.653 -10.745 1.00 25.05 N ATOM 913 CA VAL A 74 10.918 4.338 -11.708 1.00 63.34 C ATOM 914 C VAL A 74 11.714 3.134 -11.210 1.00 52.21 C ATOM 915 O VAL A 74 12.312 2.389 -11.984 1.00 21.00 O ATOM 916 CB VAL A 74 11.880 5.544 -11.924 1.00 31.43 C ATOM 917 CG1 VAL A 74 12.973 5.214 -12.933 1.00 24.03 C ATOM 918 CG2 VAL A 74 11.110 6.770 -12.373 1.00 41.11 C ATOM 0 H VAL A 74 9.963 5.561 -10.292 1.00 25.05 H new ATOM 0 HA VAL A 74 10.447 4.111 -12.664 1.00 63.34 H new ATOM 0 HB VAL A 74 12.357 5.756 -10.967 1.00 31.43 H new ATOM 0 HG11 VAL A 74 13.625 6.078 -13.059 1.00 24.03 H new ATOM 0 HG12 VAL A 74 13.558 4.368 -12.572 1.00 24.03 H new ATOM 0 HG13 VAL A 74 12.519 4.960 -13.891 1.00 24.03 H new ATOM 0 HG21 VAL A 74 11.801 7.601 -12.518 1.00 41.11 H new ATOM 0 HG22 VAL A 74 10.599 6.555 -13.311 1.00 41.11 H new ATOM 0 HG23 VAL A 74 10.376 7.037 -11.613 1.00 41.11 H new ATOM 928 N CYS A 75 11.667 2.932 -9.906 1.00 63.22 N ATOM 929 CA CYS A 75 12.368 1.856 -9.245 1.00 21.34 C ATOM 930 C CYS A 75 11.563 0.541 -9.360 1.00 65.15 C ATOM 931 O CYS A 75 11.689 -0.358 -8.524 1.00 14.31 O ATOM 932 CB CYS A 75 12.580 2.262 -7.778 1.00 64.03 C ATOM 933 SG CYS A 75 13.615 1.150 -6.788 1.00 72.11 S ATOM 0 H CYS A 75 11.131 3.522 -9.270 1.00 63.22 H new ATOM 0 HA CYS A 75 13.335 1.679 -9.716 1.00 21.34 H new ATOM 0 HB2 CYS A 75 13.026 3.256 -7.758 1.00 64.03 H new ATOM 0 HB3 CYS A 75 11.604 2.341 -7.299 1.00 64.03 H new ATOM 0 HG CYS A 75 12.951 0.755 -5.743 1.00 72.11 H new ATOM 938 N ASN A 76 10.737 0.453 -10.418 1.00 41.24 N ATOM 939 CA ASN A 76 9.937 -0.732 -10.736 1.00 74.42 C ATOM 940 C ASN A 76 9.004 -1.030 -9.579 1.00 4.04 C ATOM 941 O ASN A 76 8.817 -2.171 -9.157 1.00 13.20 O ATOM 942 CB ASN A 76 10.844 -1.931 -11.079 1.00 21.14 C ATOM 943 CG ASN A 76 10.092 -3.139 -11.647 1.00 32.23 C ATOM 944 OD1 ASN A 76 10.497 -4.288 -11.445 1.00 74.23 O ATOM 945 ND2 ASN A 76 9.020 -2.899 -12.380 1.00 2.35 N ATOM 0 H ASN A 76 10.608 1.216 -11.082 1.00 41.24 H new ATOM 0 HA ASN A 76 9.331 -0.539 -11.621 1.00 74.42 H new ATOM 0 HB2 ASN A 76 11.595 -1.611 -11.802 1.00 21.14 H new ATOM 0 HB3 ASN A 76 11.378 -2.238 -10.180 1.00 21.14 H new ATOM 0 HD21 ASN A 76 8.503 -3.673 -12.796 1.00 2.35 H new ATOM 0 HD22 ASN A 76 8.709 -1.939 -12.530 1.00 2.35 H new ATOM 952 N HIS A 77 8.428 0.027 -9.068 1.00 64.40 N ATOM 953 CA HIS A 77 7.529 -0.060 -7.954 1.00 52.22 C ATOM 954 C HIS A 77 6.184 0.531 -8.273 1.00 72.20 C ATOM 955 O HIS A 77 6.050 1.308 -9.215 1.00 51.23 O ATOM 956 CB HIS A 77 8.121 0.570 -6.696 1.00 64.10 C ATOM 957 CG HIS A 77 8.958 -0.375 -5.897 1.00 33.23 C ATOM 958 ND1 HIS A 77 10.097 -0.003 -5.192 1.00 31.30 N ATOM 959 CD2 HIS A 77 8.775 -1.692 -5.635 1.00 15.01 C ATOM 960 CE1 HIS A 77 10.545 -1.071 -4.540 1.00 51.34 C ATOM 961 NE2 HIS A 77 9.770 -2.085 -4.795 1.00 51.11 N ATOM 0 H HIS A 77 8.572 0.975 -9.416 1.00 64.40 H new ATOM 0 HA HIS A 77 7.382 -1.121 -7.752 1.00 52.22 H new ATOM 0 HB2 HIS A 77 8.728 1.430 -6.980 1.00 64.10 H new ATOM 0 HB3 HIS A 77 7.311 0.944 -6.070 1.00 64.10 H new ATOM 0 HD2 HIS A 77 7.983 -2.316 -6.023 1.00 15.01 H new ATOM 0 HE1 HIS A 77 11.415 -1.094 -3.900 1.00 51.34 H new ATOM 0 HE2 HIS A 77 9.890 -3.027 -4.423 1.00 51.11 H new ATOM 969 N ALA A 78 5.191 0.149 -7.509 1.00 64.45 N ATOM 970 CA ALA A 78 3.856 0.656 -7.683 1.00 43.22 C ATOM 971 C ALA A 78 3.219 0.901 -6.330 1.00 33.12 C ATOM 972 O ALA A 78 3.186 0.008 -5.486 1.00 75.23 O ATOM 973 CB ALA A 78 3.036 -0.335 -8.484 1.00 73.55 C ATOM 0 H ALA A 78 5.288 -0.523 -6.748 1.00 64.45 H new ATOM 0 HA ALA A 78 3.893 1.601 -8.226 1.00 43.22 H new ATOM 0 HB1 ALA A 78 2.025 0.051 -8.615 1.00 73.55 H new ATOM 0 HB2 ALA A 78 3.497 -0.483 -9.461 1.00 73.55 H new ATOM 0 HB3 ALA A 78 2.995 -1.286 -7.954 1.00 73.55 H new ATOM 979 N PHE A 79 2.753 2.114 -6.115 1.00 71.43 N ATOM 980 CA PHE A 79 2.061 2.485 -4.889 1.00 11.44 C ATOM 981 C PHE A 79 0.949 3.431 -5.241 1.00 24.45 C ATOM 982 O PHE A 79 0.904 3.949 -6.356 1.00 52.40 O ATOM 983 CB PHE A 79 2.999 3.187 -3.897 1.00 72.32 C ATOM 984 CG PHE A 79 4.181 2.365 -3.458 1.00 61.01 C ATOM 985 CD1 PHE A 79 4.091 1.467 -2.401 1.00 61.25 C ATOM 986 CD2 PHE A 79 5.385 2.489 -4.116 1.00 74.31 C ATOM 987 CE1 PHE A 79 5.197 0.717 -2.021 1.00 75.24 C ATOM 988 CE2 PHE A 79 6.482 1.748 -3.746 1.00 60.30 C ATOM 989 CZ PHE A 79 6.390 0.864 -2.701 1.00 60.54 C ATOM 0 H PHE A 79 2.842 2.877 -6.786 1.00 71.43 H new ATOM 0 HA PHE A 79 1.684 1.577 -4.419 1.00 11.44 H new ATOM 0 HB2 PHE A 79 3.363 4.108 -4.352 1.00 72.32 H new ATOM 0 HB3 PHE A 79 2.425 3.473 -3.015 1.00 72.32 H new ATOM 0 HD1 PHE A 79 3.156 1.352 -1.872 1.00 61.25 H new ATOM 0 HD2 PHE A 79 5.469 3.183 -4.940 1.00 74.31 H new ATOM 0 HE1 PHE A 79 5.124 0.022 -1.197 1.00 75.24 H new ATOM 0 HE2 PHE A 79 7.415 1.862 -4.277 1.00 60.30 H new ATOM 0 HZ PHE A 79 7.252 0.282 -2.410 1.00 60.54 H new ATOM 999 N HIS A 80 0.054 3.675 -4.315 1.00 61.22 N ATOM 1000 CA HIS A 80 -0.954 4.653 -4.557 1.00 72.43 C ATOM 1001 C HIS A 80 -0.308 5.993 -4.526 1.00 55.41 C ATOM 1002 O HIS A 80 0.505 6.247 -3.658 1.00 71.34 O ATOM 1003 CB HIS A 80 -2.040 4.606 -3.495 1.00 32.45 C ATOM 1004 CG HIS A 80 -3.036 3.507 -3.658 1.00 75.22 C ATOM 1005 ND1 HIS A 80 -3.777 3.011 -2.604 1.00 32.32 N ATOM 1006 CD2 HIS A 80 -3.446 2.825 -4.752 1.00 65.44 C ATOM 1007 CE1 HIS A 80 -4.602 2.072 -3.050 1.00 2.11 C ATOM 1008 NE2 HIS A 80 -4.417 1.940 -4.345 1.00 64.41 N ATOM 0 H HIS A 80 0.010 3.215 -3.406 1.00 61.22 H new ATOM 0 HA HIS A 80 -1.418 4.454 -5.523 1.00 72.43 H new ATOM 0 HB2 HIS A 80 -1.567 4.505 -2.518 1.00 32.45 H new ATOM 0 HB3 HIS A 80 -2.570 5.559 -3.496 1.00 32.45 H new ATOM 0 HD1 HIS A 80 -3.702 3.318 -1.634 1.00 32.32 H new ATOM 0 HD2 HIS A 80 -3.078 2.952 -5.760 1.00 65.44 H new ATOM 0 HE1 HIS A 80 -5.305 1.512 -2.451 1.00 2.11 H new ATOM 1016 N PHE A 81 -0.666 6.845 -5.456 1.00 1.11 N ATOM 1017 CA PHE A 81 -0.114 8.180 -5.509 1.00 72.31 C ATOM 1018 C PHE A 81 -0.431 8.890 -4.218 1.00 53.41 C ATOM 1019 O PHE A 81 0.415 9.559 -3.649 1.00 11.12 O ATOM 1020 CB PHE A 81 -0.668 8.953 -6.701 1.00 4.44 C ATOM 1021 CG PHE A 81 -0.178 10.376 -6.807 1.00 30.12 C ATOM 1022 CD1 PHE A 81 1.104 10.653 -7.246 1.00 41.20 C ATOM 1023 CD2 PHE A 81 -1.010 11.433 -6.472 1.00 1.45 C ATOM 1024 CE1 PHE A 81 1.549 11.957 -7.349 1.00 75.40 C ATOM 1025 CE2 PHE A 81 -0.570 12.739 -6.571 1.00 25.35 C ATOM 1026 CZ PHE A 81 0.712 13.000 -7.009 1.00 14.02 C ATOM 0 H PHE A 81 -1.341 6.637 -6.191 1.00 1.11 H new ATOM 0 HA PHE A 81 0.967 8.118 -5.635 1.00 72.31 H new ATOM 0 HB2 PHE A 81 -0.405 8.422 -7.616 1.00 4.44 H new ATOM 0 HB3 PHE A 81 -1.756 8.961 -6.639 1.00 4.44 H new ATOM 0 HD1 PHE A 81 1.765 9.841 -7.511 1.00 41.20 H new ATOM 0 HD2 PHE A 81 -2.015 11.233 -6.129 1.00 1.45 H new ATOM 0 HE1 PHE A 81 2.552 12.160 -7.696 1.00 75.40 H new ATOM 0 HE2 PHE A 81 -1.228 13.553 -6.306 1.00 25.35 H new ATOM 0 HZ PHE A 81 1.060 14.020 -7.086 1.00 14.02 H new ATOM 1036 N HIS A 82 -1.647 8.717 -3.753 1.00 31.32 N ATOM 1037 CA HIS A 82 -2.076 9.336 -2.518 1.00 22.30 C ATOM 1038 C HIS A 82 -1.228 8.851 -1.339 1.00 51.24 C ATOM 1039 O HIS A 82 -0.721 9.652 -0.556 1.00 61.45 O ATOM 1040 CB HIS A 82 -3.555 9.029 -2.262 1.00 60.34 C ATOM 1041 CG HIS A 82 -4.097 9.682 -1.034 1.00 12.31 C ATOM 1042 ND1 HIS A 82 -5.165 9.184 -0.319 1.00 21.31 N ATOM 1043 CD2 HIS A 82 -3.711 10.806 -0.401 1.00 30.00 C ATOM 1044 CE1 HIS A 82 -5.412 9.998 0.705 1.00 2.43 C ATOM 1045 NE2 HIS A 82 -4.545 10.982 0.671 1.00 22.11 N ATOM 0 H HIS A 82 -2.360 8.151 -4.213 1.00 31.32 H new ATOM 0 HA HIS A 82 -1.945 10.414 -2.613 1.00 22.30 H new ATOM 0 HB2 HIS A 82 -4.139 9.353 -3.123 1.00 60.34 H new ATOM 0 HB3 HIS A 82 -3.684 7.950 -2.177 1.00 60.34 H new ATOM 0 HD2 HIS A 82 -2.893 11.451 -0.686 1.00 30.00 H new ATOM 0 HE1 HIS A 82 -6.194 9.870 1.439 1.00 2.43 H new ATOM 0 HE2 HIS A 82 -4.499 11.754 1.336 1.00 22.11 H new ATOM 1053 N CYS A 83 -1.072 7.548 -1.234 1.00 54.45 N ATOM 1054 CA CYS A 83 -0.343 6.959 -0.144 1.00 22.11 C ATOM 1055 C CYS A 83 1.134 7.276 -0.241 1.00 0.32 C ATOM 1056 O CYS A 83 1.759 7.634 0.751 1.00 42.00 O ATOM 1057 CB CYS A 83 -0.558 5.460 -0.128 1.00 62.41 C ATOM 1058 SG CYS A 83 -2.300 4.973 -0.012 1.00 71.22 S ATOM 0 H CYS A 83 -1.447 6.875 -1.902 1.00 54.45 H new ATOM 0 HA CYS A 83 -0.718 7.384 0.787 1.00 22.11 H new ATOM 0 HB2 CYS A 83 -0.130 5.031 -1.034 1.00 62.41 H new ATOM 0 HB3 CYS A 83 -0.014 5.033 0.715 1.00 62.41 H new ATOM 0 HG CYS A 83 -2.379 3.720 0.324 1.00 71.22 H new ATOM 1063 N ILE A 84 1.685 7.161 -1.444 1.00 0.21 N ATOM 1064 CA ILE A 84 3.094 7.428 -1.632 1.00 73.30 C ATOM 1065 C ILE A 84 3.393 8.901 -1.366 1.00 41.04 C ATOM 1066 O ILE A 84 4.405 9.224 -0.798 1.00 22.45 O ATOM 1067 CB ILE A 84 3.641 6.976 -3.026 1.00 2.43 C ATOM 1068 CG1 ILE A 84 5.168 6.988 -3.034 1.00 1.11 C ATOM 1069 CG2 ILE A 84 3.115 7.847 -4.148 1.00 3.00 C ATOM 1070 CD1 ILE A 84 5.801 5.947 -2.138 1.00 23.22 C ATOM 0 H ILE A 84 1.181 6.889 -2.288 1.00 0.21 H new ATOM 0 HA ILE A 84 3.626 6.817 -0.903 1.00 73.30 H new ATOM 0 HB ILE A 84 3.288 5.959 -3.195 1.00 2.43 H new ATOM 0 HG12 ILE A 84 5.516 6.832 -4.055 1.00 1.11 H new ATOM 0 HG13 ILE A 84 5.514 7.975 -2.726 1.00 1.11 H new ATOM 0 HG21 ILE A 84 3.519 7.499 -5.099 1.00 3.00 H new ATOM 0 HG22 ILE A 84 2.027 7.790 -4.174 1.00 3.00 H new ATOM 0 HG23 ILE A 84 3.420 8.880 -3.980 1.00 3.00 H new ATOM 0 HD11 ILE A 84 6.886 6.023 -2.202 1.00 23.22 H new ATOM 0 HD12 ILE A 84 5.486 6.113 -1.108 1.00 23.22 H new ATOM 0 HD13 ILE A 84 5.488 4.953 -2.457 1.00 23.22 H new ATOM 1082 N SER A 85 2.486 9.786 -1.761 1.00 54.31 N ATOM 1083 CA SER A 85 2.646 11.212 -1.485 1.00 21.43 C ATOM 1084 C SER A 85 2.685 11.483 0.022 1.00 64.33 C ATOM 1085 O SER A 85 3.503 12.276 0.498 1.00 75.03 O ATOM 1086 CB SER A 85 1.548 12.030 -2.155 1.00 54.22 C ATOM 1087 OG SER A 85 1.607 11.893 -3.568 1.00 61.43 O ATOM 0 H SER A 85 1.636 9.545 -2.271 1.00 54.31 H new ATOM 0 HA SER A 85 3.601 11.524 -1.907 1.00 21.43 H new ATOM 0 HB2 SER A 85 0.573 11.703 -1.794 1.00 54.22 H new ATOM 0 HB3 SER A 85 1.653 13.080 -1.882 1.00 54.22 H new ATOM 0 HG SER A 85 1.182 11.051 -3.833 1.00 61.43 H new ATOM 1093 N ARG A 86 1.805 10.814 0.765 1.00 31.45 N ATOM 1094 CA ARG A 86 1.796 10.908 2.226 1.00 75.14 C ATOM 1095 C ARG A 86 3.108 10.352 2.779 1.00 10.43 C ATOM 1096 O ARG A 86 3.732 10.928 3.694 1.00 20.11 O ATOM 1097 CB ARG A 86 0.604 10.116 2.785 1.00 43.33 C ATOM 1098 CG ARG A 86 -0.744 10.728 2.442 1.00 40.04 C ATOM 1099 CD ARG A 86 -1.914 9.874 2.925 1.00 53.14 C ATOM 1100 NE ARG A 86 -1.969 9.742 4.383 1.00 1.04 N ATOM 1101 CZ ARG A 86 -2.889 9.028 5.049 1.00 54.40 C ATOM 1102 NH1 ARG A 86 -3.866 8.414 4.386 1.00 42.43 N ATOM 1103 NH2 ARG A 86 -2.840 8.948 6.376 1.00 64.41 N ATOM 0 H ARG A 86 1.088 10.200 0.380 1.00 31.45 H new ATOM 0 HA ARG A 86 1.698 11.951 2.527 1.00 75.14 H new ATOM 0 HB2 ARG A 86 0.641 9.098 2.398 1.00 43.33 H new ATOM 0 HB3 ARG A 86 0.699 10.049 3.869 1.00 43.33 H new ATOM 0 HG2 ARG A 86 -0.813 11.720 2.889 1.00 40.04 H new ATOM 0 HG3 ARG A 86 -0.816 10.859 1.362 1.00 40.04 H new ATOM 0 HD2 ARG A 86 -2.847 10.313 2.571 1.00 53.14 H new ATOM 0 HD3 ARG A 86 -1.840 8.882 2.479 1.00 53.14 H new ATOM 0 HE ARG A 86 -1.258 10.227 4.930 1.00 1.04 H new ATOM 0 HH11 ARG A 86 -3.916 8.486 3.370 1.00 42.43 H new ATOM 0 HH12 ARG A 86 -4.565 7.872 4.894 1.00 42.43 H new ATOM 0 HH21 ARG A 86 -2.102 9.430 6.889 1.00 64.41 H new ATOM 0 HH22 ARG A 86 -3.541 8.405 6.880 1.00 64.41 H new ATOM 1117 N TRP A 87 3.540 9.256 2.180 1.00 2.02 N ATOM 1118 CA TRP A 87 4.781 8.612 2.530 1.00 45.01 C ATOM 1119 C TRP A 87 5.942 9.553 2.293 1.00 20.34 C ATOM 1120 O TRP A 87 6.789 9.723 3.143 1.00 43.54 O ATOM 1121 CB TRP A 87 4.950 7.360 1.674 1.00 12.12 C ATOM 1122 CG TRP A 87 6.264 6.704 1.837 1.00 13.05 C ATOM 1123 CD1 TRP A 87 7.305 6.729 0.954 1.00 45.30 C ATOM 1124 CD2 TRP A 87 6.688 5.927 2.951 1.00 31.41 C ATOM 1125 NE1 TRP A 87 8.344 6.009 1.463 1.00 14.22 N ATOM 1126 CE2 TRP A 87 7.993 5.505 2.687 1.00 52.22 C ATOM 1127 CE3 TRP A 87 6.081 5.549 4.147 1.00 14.34 C ATOM 1128 CZ2 TRP A 87 8.715 4.716 3.579 1.00 11.02 C ATOM 1129 CZ3 TRP A 87 6.794 4.768 5.034 1.00 62.33 C ATOM 1130 CH2 TRP A 87 8.099 4.358 4.746 1.00 40.13 C ATOM 0 H TRP A 87 3.030 8.788 1.431 1.00 2.02 H new ATOM 0 HA TRP A 87 4.762 8.339 3.585 1.00 45.01 H new ATOM 0 HB2 TRP A 87 4.164 6.648 1.927 1.00 12.12 H new ATOM 0 HB3 TRP A 87 4.814 7.626 0.626 1.00 12.12 H new ATOM 0 HD1 TRP A 87 7.305 7.239 0.002 1.00 45.30 H new ATOM 0 HE1 TRP A 87 9.244 5.867 1.004 1.00 14.22 H new ATOM 0 HE3 TRP A 87 5.073 5.861 4.375 1.00 14.34 H new ATOM 0 HZ2 TRP A 87 9.723 4.399 3.357 1.00 11.02 H new ATOM 0 HZ3 TRP A 87 6.336 4.469 5.965 1.00 62.33 H new ATOM 0 HH2 TRP A 87 8.631 3.746 5.459 1.00 40.13 H new ATOM 1141 N LEU A 88 5.932 10.176 1.148 1.00 2.31 N ATOM 1142 CA LEU A 88 6.976 11.072 0.699 1.00 34.20 C ATOM 1143 C LEU A 88 7.051 12.345 1.513 1.00 2.55 C ATOM 1144 O LEU A 88 8.098 12.999 1.564 1.00 1.05 O ATOM 1145 CB LEU A 88 6.828 11.334 -0.778 1.00 35.35 C ATOM 1146 CG LEU A 88 7.070 10.105 -1.645 1.00 2.35 C ATOM 1147 CD1 LEU A 88 6.650 10.363 -3.062 1.00 31.41 C ATOM 1148 CD2 LEU A 88 8.532 9.674 -1.578 1.00 34.10 C ATOM 0 H LEU A 88 5.173 10.075 0.474 1.00 2.31 H new ATOM 0 HA LEU A 88 7.934 10.579 0.863 1.00 34.20 H new ATOM 0 HB2 LEU A 88 5.825 11.713 -0.972 1.00 35.35 H new ATOM 0 HB3 LEU A 88 7.527 12.118 -1.071 1.00 35.35 H new ATOM 0 HG LEU A 88 6.461 9.289 -1.256 1.00 2.35 H new ATOM 0 HD11 LEU A 88 6.832 9.472 -3.663 1.00 31.41 H new ATOM 0 HD12 LEU A 88 5.588 10.608 -3.088 1.00 31.41 H new ATOM 0 HD13 LEU A 88 7.225 11.197 -3.466 1.00 31.41 H new ATOM 0 HD21 LEU A 88 8.681 8.795 -2.205 1.00 34.10 H new ATOM 0 HD22 LEU A 88 9.167 10.485 -1.934 1.00 34.10 H new ATOM 0 HD23 LEU A 88 8.794 9.434 -0.548 1.00 34.10 H new ATOM 1160 N LYS A 89 5.948 12.719 2.128 1.00 62.52 N ATOM 1161 CA LYS A 89 5.970 13.819 3.067 1.00 1.34 C ATOM 1162 C LYS A 89 6.863 13.456 4.233 1.00 64.34 C ATOM 1163 O LYS A 89 7.686 14.260 4.681 1.00 31.10 O ATOM 1164 CB LYS A 89 4.568 14.127 3.593 1.00 75.03 C ATOM 1165 CG LYS A 89 3.627 14.759 2.586 1.00 11.42 C ATOM 1166 CD LYS A 89 2.234 14.964 3.174 1.00 4.42 C ATOM 1167 CE LYS A 89 2.266 15.828 4.436 1.00 65.13 C ATOM 1168 NZ LYS A 89 2.871 17.164 4.211 1.00 63.41 N ATOM 0 H LYS A 89 5.035 12.283 1.996 1.00 62.52 H new ATOM 0 HA LYS A 89 6.348 14.702 2.552 1.00 1.34 H new ATOM 0 HB2 LYS A 89 4.121 13.201 3.953 1.00 75.03 H new ATOM 0 HB3 LYS A 89 4.657 14.793 4.451 1.00 75.03 H new ATOM 0 HG2 LYS A 89 4.031 15.718 2.261 1.00 11.42 H new ATOM 0 HG3 LYS A 89 3.560 14.125 1.702 1.00 11.42 H new ATOM 0 HD2 LYS A 89 1.592 15.434 2.429 1.00 4.42 H new ATOM 0 HD3 LYS A 89 1.794 13.995 3.409 1.00 4.42 H new ATOM 0 HE2 LYS A 89 1.250 15.954 4.809 1.00 65.13 H new ATOM 0 HE3 LYS A 89 2.828 15.307 5.212 1.00 65.13 H new ATOM 0 HZ1 LYS A 89 2.788 17.733 5.078 1.00 63.41 H new ATOM 0 HZ2 LYS A 89 3.875 17.053 3.964 1.00 63.41 H new ATOM 0 HZ3 LYS A 89 2.374 17.644 3.433 1.00 63.41 H new ATOM 1182 N THR A 90 6.727 12.228 4.692 1.00 22.15 N ATOM 1183 CA THR A 90 7.506 11.763 5.817 1.00 50.13 C ATOM 1184 C THR A 90 8.880 11.198 5.403 1.00 51.40 C ATOM 1185 O THR A 90 9.861 11.315 6.134 1.00 63.14 O ATOM 1186 CB THR A 90 6.722 10.712 6.643 1.00 74.30 C ATOM 1187 OG1 THR A 90 6.359 9.591 5.808 1.00 55.13 O ATOM 1188 CG2 THR A 90 5.454 11.328 7.210 1.00 43.42 C ATOM 0 H THR A 90 6.085 11.537 4.303 1.00 22.15 H new ATOM 0 HA THR A 90 7.692 12.638 6.439 1.00 50.13 H new ATOM 0 HB THR A 90 7.362 10.373 7.457 1.00 74.30 H new ATOM 0 HG1 THR A 90 6.704 9.733 4.902 1.00 55.13 H new ATOM 0 HG21 THR A 90 4.913 10.579 7.788 1.00 43.42 H new ATOM 0 HG22 THR A 90 5.714 12.167 7.856 1.00 43.42 H new ATOM 0 HG23 THR A 90 4.824 11.681 6.393 1.00 43.42 H new ATOM 1196 N ARG A 91 8.949 10.601 4.222 1.00 21.43 N ATOM 1197 CA ARG A 91 10.125 9.852 3.806 1.00 21.21 C ATOM 1198 C ARG A 91 10.546 10.234 2.403 1.00 1.34 C ATOM 1199 O ARG A 91 9.738 10.650 1.598 1.00 45.31 O ATOM 1200 CB ARG A 91 9.836 8.349 3.866 1.00 21.34 C ATOM 1201 CG ARG A 91 9.415 7.870 5.242 1.00 65.04 C ATOM 1202 CD ARG A 91 10.531 8.055 6.251 1.00 61.20 C ATOM 1203 NE ARG A 91 10.084 7.780 7.615 1.00 50.23 N ATOM 1204 CZ ARG A 91 10.154 8.649 8.634 1.00 41.12 C ATOM 1205 NH1 ARG A 91 10.581 9.892 8.433 1.00 13.11 N ATOM 1206 NH2 ARG A 91 9.763 8.280 9.843 1.00 52.04 N ATOM 0 H ARG A 91 8.199 10.622 3.531 1.00 21.43 H new ATOM 0 HA ARG A 91 10.940 10.095 4.488 1.00 21.21 H new ATOM 0 HB2 ARG A 91 9.050 8.109 3.150 1.00 21.34 H new ATOM 0 HB3 ARG A 91 10.727 7.803 3.556 1.00 21.34 H new ATOM 0 HG2 ARG A 91 8.532 8.420 5.567 1.00 65.04 H new ATOM 0 HG3 ARG A 91 9.135 6.818 5.194 1.00 65.04 H new ATOM 0 HD2 ARG A 91 11.360 7.393 6.000 1.00 61.20 H new ATOM 0 HD3 ARG A 91 10.909 9.076 6.192 1.00 61.20 H new ATOM 0 HE ARG A 91 9.690 6.859 7.806 1.00 50.23 H new ATOM 0 HH11 ARG A 91 10.858 10.191 7.498 1.00 13.11 H new ATOM 0 HH12 ARG A 91 10.631 10.547 9.214 1.00 13.11 H new ATOM 0 HH21 ARG A 91 9.409 7.336 9.999 1.00 52.04 H new ATOM 0 HH22 ARG A 91 9.815 8.939 10.619 1.00 52.04 H new ATOM 1220 N GLN A 92 11.816 10.096 2.131 1.00 44.42 N ATOM 1221 CA GLN A 92 12.376 10.449 0.841 1.00 55.54 C ATOM 1222 C GLN A 92 12.640 9.223 -0.012 1.00 43.51 C ATOM 1223 O GLN A 92 12.979 9.332 -1.195 1.00 32.21 O ATOM 1224 CB GLN A 92 13.672 11.211 1.048 1.00 43.42 C ATOM 1225 CG GLN A 92 13.485 12.603 1.621 1.00 61.33 C ATOM 1226 CD GLN A 92 14.796 13.293 1.915 1.00 13.41 C ATOM 1227 OE1 GLN A 92 15.831 12.964 1.339 1.00 44.53 O ATOM 1228 NE2 GLN A 92 14.758 14.268 2.798 1.00 73.15 N ATOM 0 H GLN A 92 12.499 9.735 2.796 1.00 44.42 H new ATOM 0 HA GLN A 92 11.650 11.071 0.317 1.00 55.54 H new ATOM 0 HB2 GLN A 92 14.316 10.638 1.715 1.00 43.42 H new ATOM 0 HB3 GLN A 92 14.192 11.289 0.093 1.00 43.42 H new ATOM 0 HG2 GLN A 92 12.911 13.207 0.918 1.00 61.33 H new ATOM 0 HG3 GLN A 92 12.899 12.538 2.538 1.00 61.33 H new ATOM 0 HE21 GLN A 92 13.878 14.510 3.254 1.00 73.15 H new ATOM 0 HE22 GLN A 92 15.609 14.782 3.027 1.00 73.15 H new ATOM 1237 N VAL A 93 12.464 8.070 0.571 1.00 53.44 N ATOM 1238 CA VAL A 93 12.896 6.835 -0.053 1.00 23.32 C ATOM 1239 C VAL A 93 11.766 5.831 -0.168 1.00 3.11 C ATOM 1240 O VAL A 93 10.756 5.970 0.500 1.00 62.13 O ATOM 1241 CB VAL A 93 14.053 6.208 0.755 1.00 10.22 C ATOM 1242 CG1 VAL A 93 15.287 7.096 0.693 1.00 35.13 C ATOM 1243 CG2 VAL A 93 13.634 6.014 2.201 1.00 11.44 C ATOM 0 H VAL A 93 12.022 7.952 1.483 1.00 53.44 H new ATOM 0 HA VAL A 93 13.233 7.083 -1.059 1.00 23.32 H new ATOM 0 HB VAL A 93 14.294 5.239 0.318 1.00 10.22 H new ATOM 0 HG11 VAL A 93 16.093 6.640 1.268 1.00 35.13 H new ATOM 0 HG12 VAL A 93 15.601 7.211 -0.344 1.00 35.13 H new ATOM 0 HG13 VAL A 93 15.052 8.075 1.111 1.00 35.13 H new ATOM 0 HG21 VAL A 93 14.457 5.571 2.762 1.00 11.44 H new ATOM 0 HG22 VAL A 93 13.375 6.979 2.637 1.00 11.44 H new ATOM 0 HG23 VAL A 93 12.769 5.352 2.243 1.00 11.44 H new ATOM 1253 N CYS A 94 11.946 4.837 -1.045 1.00 70.41 N ATOM 1254 CA CYS A 94 11.011 3.732 -1.195 1.00 31.45 C ATOM 1255 C CYS A 94 10.759 3.089 0.155 1.00 41.25 C ATOM 1256 O CYS A 94 11.695 2.857 0.906 1.00 50.20 O ATOM 1257 CB CYS A 94 11.594 2.641 -2.109 1.00 54.44 C ATOM 1258 SG CYS A 94 11.770 3.043 -3.880 1.00 71.52 S ATOM 0 H CYS A 94 12.750 4.782 -1.670 1.00 70.41 H new ATOM 0 HA CYS A 94 10.093 4.134 -1.623 1.00 31.45 H new ATOM 0 HB2 CYS A 94 12.577 2.369 -1.725 1.00 54.44 H new ATOM 0 HB3 CYS A 94 10.963 1.757 -2.024 1.00 54.44 H new ATOM 0 HG CYS A 94 11.243 2.093 -4.595 1.00 71.52 H new ATOM 1263 N PRO A 95 9.509 2.791 0.478 1.00 34.00 N ATOM 1264 CA PRO A 95 9.174 2.084 1.717 1.00 50.51 C ATOM 1265 C PRO A 95 9.887 0.745 1.767 1.00 1.03 C ATOM 1266 O PRO A 95 10.398 0.314 2.795 1.00 22.23 O ATOM 1267 CB PRO A 95 7.671 1.841 1.578 1.00 30.25 C ATOM 1268 CG PRO A 95 7.199 2.884 0.632 1.00 70.43 C ATOM 1269 CD PRO A 95 8.318 3.099 -0.331 1.00 44.42 C ATOM 0 HA PRO A 95 9.456 2.638 2.612 1.00 50.51 H new ATOM 0 HB2 PRO A 95 7.467 0.841 1.197 1.00 30.25 H new ATOM 0 HB3 PRO A 95 7.167 1.924 2.541 1.00 30.25 H new ATOM 0 HG2 PRO A 95 6.295 2.562 0.115 1.00 70.43 H new ATOM 0 HG3 PRO A 95 6.954 3.807 1.158 1.00 70.43 H new ATOM 0 HD2 PRO A 95 8.237 2.443 -1.198 1.00 44.42 H new ATOM 0 HD3 PRO A 95 8.338 4.122 -0.706 1.00 44.42 H new ATOM 1277 N LEU A 96 9.911 0.114 0.616 1.00 12.12 N ATOM 1278 CA LEU A 96 10.390 -1.232 0.465 1.00 74.25 C ATOM 1279 C LEU A 96 11.902 -1.256 0.346 1.00 70.10 C ATOM 1280 O LEU A 96 12.575 -2.055 0.981 1.00 55.44 O ATOM 1281 CB LEU A 96 9.770 -1.838 -0.790 1.00 3.23 C ATOM 1282 CG LEU A 96 8.251 -1.725 -0.907 1.00 55.23 C ATOM 1283 CD1 LEU A 96 7.770 -2.350 -2.196 1.00 33.53 C ATOM 1284 CD2 LEU A 96 7.547 -2.332 0.292 1.00 13.45 C ATOM 0 H LEU A 96 9.591 0.534 -0.256 1.00 12.12 H new ATOM 0 HA LEU A 96 10.106 -1.810 1.344 1.00 74.25 H new ATOM 0 HB2 LEU A 96 10.218 -1.359 -1.660 1.00 3.23 H new ATOM 0 HB3 LEU A 96 10.040 -2.893 -0.832 1.00 3.23 H new ATOM 0 HG LEU A 96 7.998 -0.665 -0.924 1.00 55.23 H new ATOM 0 HD11 LEU A 96 6.686 -2.260 -2.262 1.00 33.53 H new ATOM 0 HD12 LEU A 96 8.229 -1.838 -3.042 1.00 33.53 H new ATOM 0 HD13 LEU A 96 8.048 -3.404 -2.216 1.00 33.53 H new ATOM 0 HD21 LEU A 96 6.469 -2.231 0.170 1.00 13.45 H new ATOM 0 HD22 LEU A 96 7.806 -3.388 0.370 1.00 13.45 H new ATOM 0 HD23 LEU A 96 7.860 -1.814 1.198 1.00 13.45 H new ATOM 1296 N ASP A 97 12.425 -0.361 -0.487 1.00 62.04 N ATOM 1297 CA ASP A 97 13.858 -0.373 -0.829 1.00 74.45 C ATOM 1298 C ASP A 97 14.669 0.507 0.075 1.00 33.25 C ATOM 1299 O ASP A 97 15.865 0.274 0.262 1.00 42.30 O ATOM 1300 CB ASP A 97 14.099 0.118 -2.251 1.00 45.14 C ATOM 1301 CG ASP A 97 13.591 -0.757 -3.324 1.00 72.25 C ATOM 1302 OD1 ASP A 97 13.714 -1.995 -3.224 1.00 70.22 O ATOM 1303 OD2 ASP A 97 13.071 -0.203 -4.299 1.00 21.14 O ATOM 0 H ASP A 97 11.889 0.380 -0.939 1.00 62.04 H new ATOM 0 HA ASP A 97 14.168 -1.412 -0.717 1.00 74.45 H new ATOM 0 HB2 ASP A 97 13.639 1.100 -2.360 1.00 45.14 H new ATOM 0 HB3 ASP A 97 15.171 0.251 -2.393 1.00 45.14 H new ATOM 1308 N ASN A 98 14.027 1.528 0.625 1.00 35.04 N ATOM 1309 CA ASN A 98 14.739 2.597 1.340 1.00 30.41 C ATOM 1310 C ASN A 98 15.750 3.307 0.438 1.00 11.25 C ATOM 1311 O ASN A 98 16.821 3.719 0.875 1.00 72.21 O ATOM 1312 CB ASN A 98 15.383 2.097 2.632 1.00 11.31 C ATOM 1313 CG ASN A 98 14.363 1.908 3.733 1.00 50.22 C ATOM 1314 OD1 ASN A 98 13.769 0.842 3.875 1.00 4.53 O ATOM 1315 ND2 ASN A 98 14.170 2.938 4.535 1.00 24.22 N ATOM 0 H ASN A 98 13.014 1.646 0.594 1.00 35.04 H new ATOM 0 HA ASN A 98 13.991 3.335 1.628 1.00 30.41 H new ATOM 0 HB2 ASN A 98 15.892 1.152 2.442 1.00 11.31 H new ATOM 0 HB3 ASN A 98 16.142 2.808 2.958 1.00 11.31 H new ATOM 0 HD21 ASN A 98 13.507 2.866 5.307 1.00 24.22 H new ATOM 0 HD22 ASN A 98 14.684 3.806 4.383 1.00 24.22 H new ATOM 1322 N ARG A 99 15.374 3.459 -0.825 1.00 42.13 N ATOM 1323 CA ARG A 99 16.166 4.189 -1.813 1.00 44.02 C ATOM 1324 C ARG A 99 15.310 5.293 -2.367 1.00 52.14 C ATOM 1325 O ARG A 99 14.108 5.121 -2.444 1.00 11.41 O ATOM 1326 CB ARG A 99 16.599 3.255 -2.929 1.00 74.13 C ATOM 1327 CG ARG A 99 17.540 2.179 -2.456 1.00 21.34 C ATOM 1328 CD ARG A 99 17.891 1.214 -3.568 1.00 61.45 C ATOM 1329 NE ARG A 99 18.539 1.886 -4.695 1.00 34.35 N ATOM 1330 CZ ARG A 99 18.920 1.282 -5.819 1.00 2.50 C ATOM 1331 NH1 ARG A 99 18.815 -0.037 -5.937 1.00 44.24 N ATOM 1332 NH2 ARG A 99 19.416 2.004 -6.818 1.00 34.52 N ATOM 0 H ARG A 99 14.505 3.077 -1.198 1.00 42.13 H new ATOM 0 HA ARG A 99 17.062 4.601 -1.349 1.00 44.02 H new ATOM 0 HB2 ARG A 99 15.717 2.792 -3.372 1.00 74.13 H new ATOM 0 HB3 ARG A 99 17.083 3.835 -3.715 1.00 74.13 H new ATOM 0 HG2 ARG A 99 18.451 2.636 -2.070 1.00 21.34 H new ATOM 0 HG3 ARG A 99 17.083 1.633 -1.631 1.00 21.34 H new ATOM 0 HD2 ARG A 99 18.552 0.439 -3.180 1.00 61.45 H new ATOM 0 HD3 ARG A 99 16.985 0.716 -3.915 1.00 61.45 H new ATOM 0 HE ARG A 99 18.711 2.888 -4.614 1.00 34.35 H new ATOM 0 HH11 ARG A 99 18.442 -0.590 -5.165 1.00 44.24 H new ATOM 0 HH12 ARG A 99 19.108 -0.497 -6.799 1.00 44.24 H new ATOM 0 HH21 ARG A 99 19.503 3.016 -6.722 1.00 34.52 H new ATOM 0 HH22 ARG A 99 19.709 1.547 -7.681 1.00 34.52 H new ATOM 1346 N GLU A 100 15.909 6.414 -2.751 1.00 51.15 N ATOM 1347 CA GLU A 100 15.141 7.617 -3.072 1.00 32.21 C ATOM 1348 C GLU A 100 14.081 7.340 -4.131 1.00 24.33 C ATOM 1349 O GLU A 100 14.382 6.831 -5.221 1.00 52.10 O ATOM 1350 CB GLU A 100 16.060 8.771 -3.488 1.00 23.43 C ATOM 1351 CG GLU A 100 15.330 10.087 -3.711 1.00 70.34 C ATOM 1352 CD GLU A 100 16.262 11.228 -4.035 1.00 0.12 C ATOM 1353 OE1 GLU A 100 16.646 11.386 -5.207 1.00 53.42 O ATOM 1354 OE2 GLU A 100 16.615 11.988 -3.115 1.00 73.04 O ATOM 0 H GLU A 100 16.919 6.518 -2.848 1.00 51.15 H new ATOM 0 HA GLU A 100 14.620 7.922 -2.165 1.00 32.21 H new ATOM 0 HB2 GLU A 100 16.820 8.913 -2.719 1.00 23.43 H new ATOM 0 HB3 GLU A 100 16.582 8.496 -4.405 1.00 23.43 H new ATOM 0 HG2 GLU A 100 14.615 9.967 -4.525 1.00 70.34 H new ATOM 0 HG3 GLU A 100 14.757 10.335 -2.817 1.00 70.34 H new ATOM 1361 N TRP A 101 12.845 7.670 -3.789 1.00 21.35 N ATOM 1362 CA TRP A 101 11.708 7.370 -4.623 1.00 64.20 C ATOM 1363 C TRP A 101 11.625 8.321 -5.816 1.00 25.11 C ATOM 1364 O TRP A 101 11.749 9.543 -5.669 1.00 43.01 O ATOM 1365 CB TRP A 101 10.411 7.423 -3.787 1.00 42.20 C ATOM 1366 CG TRP A 101 9.178 7.576 -4.620 1.00 31.05 C ATOM 1367 CD1 TRP A 101 8.609 8.744 -5.020 1.00 70.51 C ATOM 1368 CD2 TRP A 101 8.373 6.539 -5.160 1.00 41.32 C ATOM 1369 NE1 TRP A 101 7.508 8.498 -5.785 1.00 62.51 N ATOM 1370 CE2 TRP A 101 7.336 7.153 -5.887 1.00 72.10 C ATOM 1371 CE3 TRP A 101 8.428 5.155 -5.102 1.00 62.32 C ATOM 1372 CZ2 TRP A 101 6.366 6.432 -6.553 1.00 44.12 C ATOM 1373 CZ3 TRP A 101 7.459 4.433 -5.764 1.00 51.24 C ATOM 1374 CH2 TRP A 101 6.440 5.076 -6.482 1.00 2.41 C ATOM 0 H TRP A 101 12.609 8.154 -2.923 1.00 21.35 H new ATOM 0 HA TRP A 101 11.831 6.362 -5.018 1.00 64.20 H new ATOM 0 HB2 TRP A 101 10.331 6.511 -3.195 1.00 42.20 H new ATOM 0 HB3 TRP A 101 10.473 8.255 -3.085 1.00 42.20 H new ATOM 0 HD1 TRP A 101 8.977 9.727 -4.767 1.00 70.51 H new ATOM 0 HE1 TRP A 101 6.911 9.207 -6.211 1.00 62.51 H new ATOM 0 HE3 TRP A 101 9.211 4.655 -4.551 1.00 62.32 H new ATOM 0 HZ2 TRP A 101 5.581 6.924 -7.108 1.00 44.12 H new ATOM 0 HZ3 TRP A 101 7.485 3.354 -5.729 1.00 51.24 H new ATOM 0 HH2 TRP A 101 5.697 4.480 -6.990 1.00 2.41 H new ATOM 1385 N GLU A 102 11.425 7.751 -6.986 1.00 1.21 N ATOM 1386 CA GLU A 102 11.237 8.510 -8.200 1.00 54.12 C ATOM 1387 C GLU A 102 9.890 8.160 -8.829 1.00 24.24 C ATOM 1388 O GLU A 102 9.462 7.000 -8.790 1.00 1.34 O ATOM 1389 CB GLU A 102 12.366 8.205 -9.179 1.00 21.41 C ATOM 1390 CG GLU A 102 13.734 8.639 -8.688 1.00 2.43 C ATOM 1391 CD GLU A 102 14.832 8.314 -9.667 1.00 21.22 C ATOM 1392 OE1 GLU A 102 15.111 9.143 -10.556 1.00 23.34 O ATOM 1393 OE2 GLU A 102 15.432 7.220 -9.558 1.00 14.55 O ATOM 0 H GLU A 102 11.388 6.740 -7.120 1.00 1.21 H new ATOM 0 HA GLU A 102 11.250 9.574 -7.963 1.00 54.12 H new ATOM 0 HB2 GLU A 102 12.384 7.133 -9.376 1.00 21.41 H new ATOM 0 HB3 GLU A 102 12.156 8.700 -10.127 1.00 21.41 H new ATOM 0 HG2 GLU A 102 13.725 9.713 -8.502 1.00 2.43 H new ATOM 0 HG3 GLU A 102 13.945 8.152 -7.736 1.00 2.43 H new ATOM 1400 N PHE A 103 9.236 9.147 -9.413 1.00 51.42 N ATOM 1401 CA PHE A 103 7.949 8.937 -10.066 1.00 64.52 C ATOM 1402 C PHE A 103 8.156 8.595 -11.531 1.00 34.51 C ATOM 1403 O PHE A 103 8.753 9.365 -12.279 1.00 4.30 O ATOM 1404 CB PHE A 103 7.080 10.197 -9.989 1.00 2.43 C ATOM 1405 CG PHE A 103 6.520 10.524 -8.641 1.00 54.45 C ATOM 1406 CD1 PHE A 103 5.352 9.931 -8.206 1.00 63.52 C ATOM 1407 CD2 PHE A 103 7.147 11.440 -7.824 1.00 34.34 C ATOM 1408 CE1 PHE A 103 4.816 10.242 -6.973 1.00 54.42 C ATOM 1409 CE2 PHE A 103 6.619 11.762 -6.589 1.00 32.54 C ATOM 1410 CZ PHE A 103 5.451 11.162 -6.164 1.00 75.34 C ATOM 0 H PHE A 103 9.574 10.109 -9.451 1.00 51.42 H new ATOM 0 HA PHE A 103 7.449 8.117 -9.550 1.00 64.52 H new ATOM 0 HB2 PHE A 103 7.673 11.045 -10.330 1.00 2.43 H new ATOM 0 HB3 PHE A 103 6.251 10.086 -10.688 1.00 2.43 H new ATOM 0 HD1 PHE A 103 4.851 9.214 -8.839 1.00 63.52 H new ATOM 0 HD2 PHE A 103 8.061 11.911 -8.153 1.00 34.34 H new ATOM 0 HE1 PHE A 103 3.904 9.768 -6.643 1.00 54.42 H new ATOM 0 HE2 PHE A 103 7.119 12.481 -5.957 1.00 32.54 H new ATOM 0 HZ PHE A 103 5.035 11.412 -5.199 1.00 75.34 H new ATOM 1420 N GLN A 104 7.676 7.438 -11.930 1.00 33.25 N ATOM 1421 CA GLN A 104 7.778 7.010 -13.308 1.00 40.22 C ATOM 1422 C GLN A 104 6.670 7.628 -14.146 1.00 43.44 C ATOM 1423 O GLN A 104 6.923 8.200 -15.208 1.00 22.10 O ATOM 1424 CB GLN A 104 7.720 5.483 -13.398 1.00 72.32 C ATOM 1425 CG GLN A 104 7.890 4.936 -14.799 1.00 33.24 C ATOM 1426 CD GLN A 104 9.236 5.287 -15.384 1.00 32.32 C ATOM 1427 OE1 GLN A 104 10.231 4.603 -15.141 1.00 61.13 O ATOM 1428 NE2 GLN A 104 9.283 6.357 -16.154 1.00 13.42 N ATOM 0 H GLN A 104 7.208 6.772 -11.315 1.00 33.25 H new ATOM 0 HA GLN A 104 8.737 7.348 -13.701 1.00 40.22 H new ATOM 0 HB2 GLN A 104 8.497 5.063 -12.760 1.00 72.32 H new ATOM 0 HB3 GLN A 104 6.763 5.143 -13.001 1.00 72.32 H new ATOM 0 HG2 GLN A 104 7.774 3.852 -14.782 1.00 33.24 H new ATOM 0 HG3 GLN A 104 7.102 5.331 -15.440 1.00 33.24 H new ATOM 0 HE21 GLN A 104 8.435 6.896 -16.330 1.00 13.42 H new ATOM 0 HE22 GLN A 104 10.167 6.645 -16.573 1.00 13.42 H new