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 111:sc= -0.671 USER MOD Set 1.2: A 77 HIS : no HD1:sc= -4.52! C(o=-5.1!,f=-4.7!) USER MOD Set 1.3: A 94 CYS SG : rot -128:sc= 0.0742 USER MOD Set 2.1: A 47 ASN : amide:sc= -1.6! K(o=-1.3!,f=-0.17) USER MOD Set 2.2: A 57 GLN : amide:sc= 0.343 K(o=-1.3,f=-0.17) USER MOD Set 3.1: A 42 CYS SG : rot 30:sc= 1.77 USER MOD Set 3.2: A 45 CYS SG : rot -66:sc= -1.52! USER MOD Set 3.3: A 53 CYS SG : rot 163:sc= 1.64 USER MOD Set 3.4: A 56 CYS SG : rot 151:sc= -2.73! USER MOD Set 3.5: A 68 CYS SG : rot -166:sc= 1.32 USER MOD Set 3.6: A 69 THR OG1 : rot -71:sc= -0.232 USER MOD Set 3.7: A 80 HIS : no HD1:sc= -1.13 K(o=-1.6,f=-5!) USER MOD Set 3.8: A 82 HIS : no HD1:sc= 0.12 K(o=-1.6,f=-3.7) USER MOD Set 3.9: A 83 CYS SG : rot -169:sc= -0.872! USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 HIS : no HD1:sc=-0.00728 X(o=-0.0073,f=-0.0073) USER MOD Single : A 50 MET CE :methyl 164:sc= -0.0606 (180deg=-0.397) USER MOD Single : A 76 ASN : amide:sc= -0.196 X(o=-0.2,f=-0.1) USER MOD Single : A 85 SER OG : rot 85:sc= 1.24 USER MOD Single : A 89 LYS NZ :NH3+ -168:sc= -0.0211 (180deg=-0.187) USER MOD Single : A 90 THR OG1 : rot 14:sc= 1.19 USER MOD Single : A 92 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 98 ASN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 104 GLN : amide:sc= -0.737 K(o=-0.74,f=0) USER MOD ----------------------------------------------------------------- ATOM 436 N ASP A 40 0.992 -5.276 -6.605 1.00 31.41 N ATOM 437 CA ASP A 40 -0.423 -5.147 -6.962 1.00 41.41 C ATOM 438 C ASP A 40 -1.229 -4.775 -5.741 1.00 22.55 C ATOM 439 O ASP A 40 -2.448 -4.619 -5.797 1.00 24.34 O ATOM 440 CB ASP A 40 -1.022 -6.380 -7.639 1.00 2.10 C ATOM 441 CG ASP A 40 -1.262 -7.549 -6.706 1.00 62.15 C ATOM 442 OD1 ASP A 40 -0.287 -8.203 -6.302 1.00 64.24 O ATOM 443 OD2 ASP A 40 -2.440 -7.845 -6.393 1.00 1.31 O ATOM 0 HA ASP A 40 -0.472 -4.354 -7.708 1.00 41.41 H new ATOM 0 HB2 ASP A 40 -1.968 -6.101 -8.104 1.00 2.10 H new ATOM 0 HB3 ASP A 40 -0.355 -6.700 -8.440 1.00 2.10 H new ATOM 448 N ASN A 41 -0.546 -4.648 -4.632 1.00 14.35 N ATOM 449 CA ASN A 41 -1.135 -4.090 -3.451 1.00 54.41 C ATOM 450 C ASN A 41 -0.285 -2.947 -2.955 1.00 51.12 C ATOM 451 O ASN A 41 0.939 -3.036 -2.927 1.00 1.33 O ATOM 452 CB ASN A 41 -1.387 -5.141 -2.341 1.00 50.22 C ATOM 453 CG ASN A 41 -0.145 -5.886 -1.867 1.00 52.54 C ATOM 454 OD1 ASN A 41 0.206 -6.938 -2.405 1.00 54.11 O ATOM 455 ND2 ASN A 41 0.509 -5.361 -0.843 1.00 41.41 N ATOM 0 H ASN A 41 0.429 -4.928 -4.527 1.00 14.35 H new ATOM 0 HA ASN A 41 -2.122 -3.713 -3.720 1.00 54.41 H new ATOM 0 HB2 ASN A 41 -1.842 -4.642 -1.485 1.00 50.22 H new ATOM 0 HB3 ASN A 41 -2.111 -5.869 -2.708 1.00 50.22 H new ATOM 0 HD21 ASN A 41 1.336 -5.829 -0.472 1.00 41.41 H new ATOM 0 HD22 ASN A 41 0.186 -4.488 -0.425 1.00 41.41 H new ATOM 462 N CYS A 42 -0.934 -1.868 -2.593 1.00 52.44 N ATOM 463 CA CYS A 42 -0.267 -0.721 -2.045 1.00 2.41 C ATOM 464 C CYS A 42 0.159 -1.097 -0.657 1.00 44.25 C ATOM 465 O CYS A 42 -0.680 -1.350 0.179 1.00 42.20 O ATOM 466 CB CYS A 42 -1.264 0.441 -1.971 1.00 11.05 C ATOM 467 SG CYS A 42 -0.569 2.068 -1.519 1.00 22.02 S ATOM 0 H CYS A 42 -1.946 -1.764 -2.672 1.00 52.44 H new ATOM 0 HA CYS A 42 0.587 -0.421 -2.653 1.00 2.41 H new ATOM 0 HB2 CYS A 42 -1.754 0.535 -2.940 1.00 11.05 H new ATOM 0 HB3 CYS A 42 -2.037 0.185 -1.246 1.00 11.05 H new ATOM 0 HG CYS A 42 0.662 2.144 -1.931 1.00 22.02 H new ATOM 472 N ALA A 43 1.441 -1.143 -0.405 1.00 60.41 N ATOM 473 CA ALA A 43 1.918 -1.622 0.885 1.00 1.32 C ATOM 474 C ALA A 43 1.794 -0.537 1.929 1.00 33.15 C ATOM 475 O ALA A 43 1.906 -0.785 3.124 1.00 43.30 O ATOM 476 CB ALA A 43 3.354 -2.106 0.781 1.00 4.13 C ATOM 0 H ALA A 43 2.171 -0.861 -1.059 1.00 60.41 H new ATOM 0 HA ALA A 43 1.298 -2.465 1.190 1.00 1.32 H new ATOM 0 HB1 ALA A 43 3.690 -2.459 1.756 1.00 4.13 H new ATOM 0 HB2 ALA A 43 3.412 -2.921 0.060 1.00 4.13 H new ATOM 0 HB3 ALA A 43 3.992 -1.285 0.453 1.00 4.13 H new ATOM 482 N ILE A 44 1.580 0.675 1.461 1.00 14.34 N ATOM 483 CA ILE A 44 1.523 1.824 2.325 1.00 24.42 C ATOM 484 C ILE A 44 0.241 1.811 3.157 1.00 12.21 C ATOM 485 O ILE A 44 0.259 2.048 4.366 1.00 21.31 O ATOM 486 CB ILE A 44 1.640 3.116 1.506 1.00 35.23 C ATOM 487 CG1 ILE A 44 2.923 3.035 0.675 1.00 32.31 C ATOM 488 CG2 ILE A 44 1.686 4.330 2.432 1.00 12.25 C ATOM 489 CD1 ILE A 44 3.154 4.209 -0.235 1.00 21.02 C ATOM 0 H ILE A 44 1.442 0.886 0.473 1.00 14.34 H new ATOM 0 HA ILE A 44 2.367 1.783 3.014 1.00 24.42 H new ATOM 0 HB ILE A 44 0.774 3.226 0.853 1.00 35.23 H new ATOM 0 HG12 ILE A 44 3.773 2.943 1.351 1.00 32.31 H new ATOM 0 HG13 ILE A 44 2.894 2.126 0.074 1.00 32.31 H new ATOM 0 HG21 ILE A 44 1.769 5.239 1.836 1.00 12.25 H new ATOM 0 HG22 ILE A 44 0.774 4.368 3.027 1.00 12.25 H new ATOM 0 HG23 ILE A 44 2.548 4.250 3.094 1.00 12.25 H new ATOM 0 HD11 ILE A 44 4.085 4.066 -0.784 1.00 21.02 H new ATOM 0 HD12 ILE A 44 2.326 4.292 -0.939 1.00 21.02 H new ATOM 0 HD13 ILE A 44 3.219 5.122 0.358 1.00 21.02 H new ATOM 501 N CYS A 45 -0.864 1.511 2.490 1.00 70.12 N ATOM 502 CA CYS A 45 -2.164 1.438 3.134 1.00 30.14 C ATOM 503 C CYS A 45 -2.570 -0.017 3.297 1.00 22.52 C ATOM 504 O CYS A 45 -3.337 -0.375 4.191 1.00 3.22 O ATOM 505 CB CYS A 45 -3.189 2.167 2.270 1.00 73.01 C ATOM 506 SG CYS A 45 -3.319 1.520 0.575 1.00 23.10 S ATOM 0 H CYS A 45 -0.883 1.312 1.490 1.00 70.12 H new ATOM 0 HA CYS A 45 -2.116 1.906 4.117 1.00 30.14 H new ATOM 0 HB2 CYS A 45 -4.166 2.101 2.749 1.00 73.01 H new ATOM 0 HB3 CYS A 45 -2.926 3.224 2.226 1.00 73.01 H new ATOM 0 HG CYS A 45 -2.207 1.742 -0.061 1.00 23.10 H new ATOM 511 N ARG A 46 -2.040 -0.836 2.399 1.00 13.40 N ATOM 512 CA ARG A 46 -2.289 -2.260 2.326 1.00 52.45 C ATOM 513 C ARG A 46 -3.648 -2.538 1.754 1.00 72.44 C ATOM 514 O ARG A 46 -4.428 -3.337 2.264 1.00 12.01 O ATOM 515 CB ARG A 46 -1.977 -2.977 3.632 1.00 45.02 C ATOM 516 CG ARG A 46 -0.488 -2.990 3.893 1.00 13.12 C ATOM 517 CD ARG A 46 -0.112 -3.624 5.205 1.00 1.12 C ATOM 518 NE ARG A 46 1.343 -3.610 5.366 1.00 52.34 N ATOM 519 CZ ARG A 46 2.026 -2.717 6.088 1.00 33.12 C ATOM 520 NH1 ARG A 46 1.385 -1.747 6.742 1.00 34.25 N ATOM 521 NH2 ARG A 46 3.353 -2.785 6.142 1.00 55.54 N ATOM 0 H ARG A 46 -1.400 -0.509 1.675 1.00 13.40 H new ATOM 0 HA ARG A 46 -1.582 -2.698 1.621 1.00 52.45 H new ATOM 0 HB2 ARG A 46 -2.491 -2.482 4.456 1.00 45.02 H new ATOM 0 HB3 ARG A 46 -2.353 -3.999 3.590 1.00 45.02 H new ATOM 0 HG2 ARG A 46 0.010 -3.526 3.084 1.00 13.12 H new ATOM 0 HG3 ARG A 46 -0.115 -1.966 3.874 1.00 13.12 H new ATOM 0 HD2 ARG A 46 -0.583 -3.085 6.027 1.00 1.12 H new ATOM 0 HD3 ARG A 46 -0.481 -4.649 5.243 1.00 1.12 H new ATOM 0 HE ARG A 46 1.876 -4.338 4.890 1.00 52.34 H new ATOM 0 HH11 ARG A 46 0.368 -1.684 6.692 1.00 34.25 H new ATOM 0 HH12 ARG A 46 1.912 -1.068 7.292 1.00 34.25 H new ATOM 0 HH21 ARG A 46 3.847 -3.518 5.633 1.00 55.54 H new ATOM 0 HH22 ARG A 46 3.877 -2.104 6.692 1.00 55.54 H new ATOM 535 N ASN A 47 -3.919 -1.827 0.677 1.00 74.20 N ATOM 536 CA ASN A 47 -5.118 -1.993 -0.113 1.00 34.42 C ATOM 537 C ASN A 47 -4.722 -2.355 -1.538 1.00 62.31 C ATOM 538 O ASN A 47 -3.534 -2.387 -1.853 1.00 13.21 O ATOM 539 CB ASN A 47 -5.955 -0.710 -0.096 1.00 12.30 C ATOM 540 CG ASN A 47 -6.881 -0.564 1.121 1.00 54.24 C ATOM 541 OD1 ASN A 47 -7.963 0.007 1.019 1.00 43.04 O ATOM 542 ND2 ASN A 47 -6.465 -1.066 2.270 1.00 42.32 N ATOM 0 H ASN A 47 -3.296 -1.102 0.321 1.00 74.20 H new ATOM 0 HA ASN A 47 -5.726 -2.793 0.310 1.00 34.42 H new ATOM 0 HB2 ASN A 47 -5.282 0.147 -0.128 1.00 12.30 H new ATOM 0 HB3 ASN A 47 -6.560 -0.675 -1.002 1.00 12.30 H new ATOM 0 HD21 ASN A 47 -7.048 -0.984 3.103 1.00 42.32 H new ATOM 0 HD22 ASN A 47 -5.561 -1.535 2.324 1.00 42.32 H new ATOM 549 N HIS A 48 -5.687 -2.610 -2.395 1.00 64.12 N ATOM 550 CA HIS A 48 -5.394 -3.068 -3.754 1.00 2.44 C ATOM 551 C HIS A 48 -4.835 -1.926 -4.610 1.00 51.34 C ATOM 552 O HIS A 48 -5.183 -0.761 -4.405 1.00 61.04 O ATOM 553 CB HIS A 48 -6.644 -3.671 -4.398 1.00 52.32 C ATOM 554 CG HIS A 48 -6.397 -4.357 -5.709 1.00 21.20 C ATOM 555 ND1 HIS A 48 -7.135 -4.105 -6.848 1.00 25.31 N ATOM 556 CD2 HIS A 48 -5.506 -5.317 -6.046 1.00 53.42 C ATOM 557 CE1 HIS A 48 -6.706 -4.883 -7.828 1.00 63.34 C ATOM 558 NE2 HIS A 48 -5.719 -5.624 -7.364 1.00 62.02 N ATOM 0 H HIS A 48 -6.680 -2.511 -2.185 1.00 64.12 H new ATOM 0 HA HIS A 48 -4.631 -3.844 -3.694 1.00 2.44 H new ATOM 0 HB2 HIS A 48 -7.085 -4.387 -3.705 1.00 52.32 H new ATOM 0 HB3 HIS A 48 -7.378 -2.879 -4.549 1.00 52.32 H new ATOM 0 HD2 HIS A 48 -4.765 -5.759 -5.397 1.00 53.42 H new ATOM 0 HE1 HIS A 48 -7.097 -4.907 -8.835 1.00 63.34 H new ATOM 0 HE2 HIS A 48 -5.197 -6.316 -7.901 1.00 62.02 H new ATOM 566 N ILE A 49 -3.953 -2.271 -5.547 1.00 10.24 N ATOM 567 CA ILE A 49 -3.337 -1.300 -6.442 1.00 25.23 C ATOM 568 C ILE A 49 -4.393 -0.521 -7.223 1.00 34.44 C ATOM 569 O ILE A 49 -5.400 -1.086 -7.650 1.00 43.34 O ATOM 570 CB ILE A 49 -2.354 -1.972 -7.449 1.00 50.24 C ATOM 571 CG1 ILE A 49 -1.553 -0.917 -8.215 1.00 23.43 C ATOM 572 CG2 ILE A 49 -3.083 -2.893 -8.416 1.00 43.40 C ATOM 573 CD1 ILE A 49 -0.591 -0.155 -7.339 1.00 3.12 C ATOM 0 H ILE A 49 -3.647 -3.231 -5.705 1.00 10.24 H new ATOM 0 HA ILE A 49 -2.773 -0.615 -5.809 1.00 25.23 H new ATOM 0 HB ILE A 49 -1.661 -2.581 -6.869 1.00 50.24 H new ATOM 0 HG12 ILE A 49 -0.998 -1.403 -9.018 1.00 23.43 H new ATOM 0 HG13 ILE A 49 -2.243 -0.215 -8.684 1.00 23.43 H new ATOM 0 HG21 ILE A 49 -2.365 -3.343 -9.102 1.00 43.40 H new ATOM 0 HG22 ILE A 49 -3.592 -3.678 -7.857 1.00 43.40 H new ATOM 0 HG23 ILE A 49 -3.816 -2.319 -8.983 1.00 43.40 H new ATOM 0 HD11 ILE A 49 -0.053 0.578 -7.941 1.00 3.12 H new ATOM 0 HD12 ILE A 49 -1.144 0.357 -6.552 1.00 3.12 H new ATOM 0 HD13 ILE A 49 0.120 -0.849 -6.891 1.00 3.12 H new ATOM 585 N MET A 50 -4.172 0.793 -7.349 1.00 12.21 N ATOM 586 CA MET A 50 -5.019 1.688 -8.156 1.00 30.14 C ATOM 587 C MET A 50 -6.430 1.913 -7.572 1.00 55.22 C ATOM 588 O MET A 50 -7.054 2.924 -7.845 1.00 11.43 O ATOM 589 CB MET A 50 -5.055 1.215 -9.630 1.00 31.23 C ATOM 590 CG MET A 50 -5.936 2.041 -10.555 1.00 72.42 C ATOM 591 SD MET A 50 -5.864 1.488 -12.273 1.00 70.45 S ATOM 592 CE MET A 50 -6.597 -0.146 -12.142 1.00 23.31 C ATOM 0 H MET A 50 -3.396 1.271 -6.892 1.00 12.21 H new ATOM 0 HA MET A 50 -4.554 2.673 -8.123 1.00 30.14 H new ATOM 0 HB2 MET A 50 -4.038 1.222 -10.022 1.00 31.23 H new ATOM 0 HB3 MET A 50 -5.399 0.181 -9.655 1.00 31.23 H new ATOM 0 HG2 MET A 50 -6.967 1.992 -10.206 1.00 72.42 H new ATOM 0 HG3 MET A 50 -5.631 3.086 -10.502 1.00 72.42 H new ATOM 0 HE1 MET A 50 -6.882 -0.497 -13.134 1.00 23.31 H new ATOM 0 HE2 MET A 50 -5.873 -0.836 -11.707 1.00 23.31 H new ATOM 0 HE3 MET A 50 -7.481 -0.098 -11.506 1.00 23.31 H new ATOM 602 N ASP A 51 -6.890 1.002 -6.740 1.00 40.33 N ATOM 603 CA ASP A 51 -8.236 1.041 -6.171 1.00 33.54 C ATOM 604 C ASP A 51 -8.300 2.093 -5.035 1.00 40.42 C ATOM 605 O ASP A 51 -7.457 2.993 -4.961 1.00 74.54 O ATOM 606 CB ASP A 51 -8.564 -0.371 -5.626 1.00 13.51 C ATOM 607 CG ASP A 51 -10.049 -0.661 -5.467 1.00 71.45 C ATOM 608 OD1 ASP A 51 -10.634 -0.320 -4.411 1.00 13.03 O ATOM 609 OD2 ASP A 51 -10.639 -1.252 -6.386 1.00 72.30 O ATOM 0 H ASP A 51 -6.339 0.201 -6.431 1.00 40.33 H new ATOM 0 HA ASP A 51 -8.965 1.324 -6.930 1.00 33.54 H new ATOM 0 HB2 ASP A 51 -8.132 -1.114 -6.297 1.00 13.51 H new ATOM 0 HB3 ASP A 51 -8.078 -0.494 -4.658 1.00 13.51 H new ATOM 614 N LEU A 52 -9.285 1.978 -4.183 1.00 54.23 N ATOM 615 CA LEU A 52 -9.469 2.834 -3.022 1.00 61.34 C ATOM 616 C LEU A 52 -8.425 2.566 -1.947 1.00 5.14 C ATOM 617 O LEU A 52 -7.959 1.438 -1.784 1.00 1.31 O ATOM 618 CB LEU A 52 -10.868 2.585 -2.465 1.00 64.13 C ATOM 619 CG LEU A 52 -12.007 3.134 -3.312 1.00 53.21 C ATOM 620 CD1 LEU A 52 -13.340 2.556 -2.865 1.00 71.40 C ATOM 621 CD2 LEU A 52 -12.024 4.652 -3.204 1.00 2.24 C ATOM 0 H LEU A 52 -10.009 1.265 -4.274 1.00 54.23 H new ATOM 0 HA LEU A 52 -9.352 3.874 -3.328 1.00 61.34 H new ATOM 0 HB2 LEU A 52 -11.009 1.511 -2.346 1.00 64.13 H new ATOM 0 HB3 LEU A 52 -10.930 3.026 -1.470 1.00 64.13 H new ATOM 0 HG LEU A 52 -11.850 2.845 -4.351 1.00 53.21 H new ATOM 0 HD11 LEU A 52 -14.139 2.963 -3.485 1.00 71.40 H new ATOM 0 HD12 LEU A 52 -13.319 1.471 -2.967 1.00 71.40 H new ATOM 0 HD13 LEU A 52 -13.520 2.819 -1.823 1.00 71.40 H new ATOM 0 HD21 LEU A 52 -12.838 5.051 -3.809 1.00 2.24 H new ATOM 0 HD22 LEU A 52 -12.170 4.941 -2.163 1.00 2.24 H new ATOM 0 HD23 LEU A 52 -11.076 5.053 -3.562 1.00 2.24 H new ATOM 633 N CYS A 53 -8.032 3.618 -1.246 1.00 61.32 N ATOM 634 CA CYS A 53 -7.116 3.494 -0.130 1.00 63.12 C ATOM 635 C CYS A 53 -7.891 3.096 1.132 1.00 44.33 C ATOM 636 O CYS A 53 -9.129 2.969 1.105 1.00 13.54 O ATOM 637 CB CYS A 53 -6.399 4.829 0.128 1.00 54.21 C ATOM 638 SG CYS A 53 -5.700 5.643 -1.346 1.00 31.23 S ATOM 0 H CYS A 53 -8.337 4.573 -1.435 1.00 61.32 H new ATOM 0 HA CYS A 53 -6.378 2.730 -0.373 1.00 63.12 H new ATOM 0 HB2 CYS A 53 -7.103 5.514 0.600 1.00 54.21 H new ATOM 0 HB3 CYS A 53 -5.594 4.657 0.842 1.00 54.21 H new ATOM 0 HG CYS A 53 -5.453 6.891 -1.077 1.00 31.23 H new ATOM 643 N ILE A 54 -7.146 2.945 2.229 1.00 52.22 N ATOM 644 CA ILE A 54 -7.661 2.592 3.560 1.00 13.23 C ATOM 645 C ILE A 54 -8.947 3.324 3.931 1.00 42.13 C ATOM 646 O ILE A 54 -10.040 2.759 3.885 1.00 53.34 O ATOM 647 CB ILE A 54 -6.600 2.900 4.644 1.00 51.44 C ATOM 648 CG1 ILE A 54 -5.750 4.134 4.256 1.00 70.13 C ATOM 649 CG2 ILE A 54 -5.756 1.688 4.956 1.00 31.44 C ATOM 650 CD1 ILE A 54 -4.632 4.457 5.211 1.00 23.13 C ATOM 0 H ILE A 54 -6.134 3.068 2.218 1.00 52.22 H new ATOM 0 HA ILE A 54 -7.885 1.526 3.516 1.00 13.23 H new ATOM 0 HB ILE A 54 -7.124 3.153 5.566 1.00 51.44 H new ATOM 0 HG12 ILE A 54 -5.326 3.969 3.265 1.00 70.13 H new ATOM 0 HG13 ILE A 54 -6.407 5.001 4.181 1.00 70.13 H new ATOM 0 HG21 ILE A 54 -5.023 1.943 5.721 1.00 31.44 H new ATOM 0 HG22 ILE A 54 -6.395 0.883 5.319 1.00 31.44 H new ATOM 0 HG23 ILE A 54 -5.240 1.362 4.053 1.00 31.44 H new ATOM 0 HD11 ILE A 54 -4.093 5.336 4.856 1.00 23.13 H new ATOM 0 HD12 ILE A 54 -5.045 4.659 6.199 1.00 23.13 H new ATOM 0 HD13 ILE A 54 -3.948 3.611 5.270 1.00 23.13 H new ATOM 662 N GLU A 55 -8.801 4.555 4.328 1.00 60.10 N ATOM 663 CA GLU A 55 -9.906 5.374 4.716 1.00 34.42 C ATOM 664 C GLU A 55 -10.715 5.729 3.515 1.00 55.14 C ATOM 665 O GLU A 55 -11.912 5.837 3.598 1.00 64.13 O ATOM 666 CB GLU A 55 -9.413 6.626 5.404 1.00 0.24 C ATOM 667 CG GLU A 55 -8.555 6.311 6.613 1.00 64.12 C ATOM 668 CD GLU A 55 -8.134 7.521 7.396 1.00 14.54 C ATOM 669 OE1 GLU A 55 -8.995 8.150 8.043 1.00 54.14 O ATOM 670 OE2 GLU A 55 -6.932 7.841 7.404 1.00 61.42 O ATOM 0 H GLU A 55 -7.897 5.022 4.391 1.00 60.10 H new ATOM 0 HA GLU A 55 -10.532 4.819 5.415 1.00 34.42 H new ATOM 0 HB2 GLU A 55 -8.838 7.225 4.698 1.00 0.24 H new ATOM 0 HB3 GLU A 55 -10.266 7.230 5.713 1.00 0.24 H new ATOM 0 HG2 GLU A 55 -9.106 5.639 7.271 1.00 64.12 H new ATOM 0 HG3 GLU A 55 -7.664 5.776 6.284 1.00 64.12 H new ATOM 677 N CYS A 56 -10.041 5.861 2.382 1.00 70.21 N ATOM 678 CA CYS A 56 -10.659 6.372 1.161 1.00 55.55 C ATOM 679 C CYS A 56 -11.867 5.556 0.715 1.00 43.14 C ATOM 680 O CYS A 56 -12.826 6.109 0.184 1.00 2.25 O ATOM 681 CB CYS A 56 -9.642 6.434 0.050 1.00 44.53 C ATOM 682 SG CYS A 56 -8.283 7.572 0.392 1.00 65.31 S ATOM 0 H CYS A 56 -9.055 5.619 2.280 1.00 70.21 H new ATOM 0 HA CYS A 56 -11.021 7.374 1.391 1.00 55.55 H new ATOM 0 HB2 CYS A 56 -9.238 5.436 -0.120 1.00 44.53 H new ATOM 0 HB3 CYS A 56 -10.138 6.738 -0.872 1.00 44.53 H new ATOM 0 HG CYS A 56 -7.212 7.166 -0.222 1.00 65.31 H new ATOM 687 N GLN A 57 -11.822 4.256 0.905 1.00 23.11 N ATOM 688 CA GLN A 57 -12.983 3.431 0.608 1.00 52.25 C ATOM 689 C GLN A 57 -14.186 3.772 1.496 1.00 54.21 C ATOM 690 O GLN A 57 -15.312 3.837 1.018 1.00 34.54 O ATOM 691 CB GLN A 57 -12.666 1.939 0.661 1.00 12.13 C ATOM 692 CG GLN A 57 -12.030 1.467 1.951 1.00 64.52 C ATOM 693 CD GLN A 57 -11.874 -0.035 1.991 1.00 73.12 C ATOM 694 OE1 GLN A 57 -12.764 -0.745 2.454 1.00 62.12 O ATOM 695 NE2 GLN A 57 -10.754 -0.530 1.514 1.00 54.31 N ATOM 0 H GLN A 57 -11.010 3.749 1.258 1.00 23.11 H new ATOM 0 HA GLN A 57 -13.261 3.667 -0.419 1.00 52.25 H new ATOM 0 HB2 GLN A 57 -13.589 1.381 0.503 1.00 12.13 H new ATOM 0 HB3 GLN A 57 -12.000 1.695 -0.166 1.00 12.13 H new ATOM 0 HG2 GLN A 57 -11.053 1.936 2.066 1.00 64.52 H new ATOM 0 HG3 GLN A 57 -12.640 1.790 2.795 1.00 64.52 H new ATOM 0 HE21 GLN A 57 -10.040 0.094 1.138 1.00 54.31 H new ATOM 0 HE22 GLN A 57 -10.599 -1.538 1.519 1.00 54.31 H new ATOM 816 N GLU A 67 -10.958 4.330 -8.978 1.00 2.32 N ATOM 817 CA GLU A 67 -9.562 4.279 -8.729 1.00 44.13 C ATOM 818 C GLU A 67 -9.248 5.511 -7.910 1.00 32.12 C ATOM 819 O GLU A 67 -9.657 6.590 -8.285 1.00 41.25 O ATOM 820 CB GLU A 67 -8.778 4.284 -10.056 1.00 40.15 C ATOM 821 CG GLU A 67 -9.036 5.499 -10.950 1.00 3.23 C ATOM 822 CD GLU A 67 -8.218 5.457 -12.224 1.00 5.12 C ATOM 823 OE1 GLU A 67 -7.019 5.781 -12.189 1.00 1.31 O ATOM 824 OE2 GLU A 67 -8.778 5.092 -13.291 1.00 45.40 O ATOM 0 HA GLU A 67 -9.277 3.369 -8.201 1.00 44.13 H new ATOM 0 HB2 GLU A 67 -7.712 4.235 -9.832 1.00 40.15 H new ATOM 0 HB3 GLU A 67 -9.028 3.381 -10.613 1.00 40.15 H new ATOM 0 HG2 GLU A 67 -10.096 5.544 -11.202 1.00 3.23 H new ATOM 0 HG3 GLU A 67 -8.801 6.410 -10.399 1.00 3.23 H new ATOM 831 N CYS A 68 -8.609 5.366 -6.774 1.00 72.24 N ATOM 832 CA CYS A 68 -8.284 6.546 -5.990 1.00 45.14 C ATOM 833 C CYS A 68 -7.237 7.379 -6.724 1.00 61.34 C ATOM 834 O CYS A 68 -7.567 8.273 -7.516 1.00 0.40 O ATOM 835 CB CYS A 68 -7.813 6.167 -4.568 1.00 50.14 C ATOM 836 SG CYS A 68 -7.288 7.575 -3.521 1.00 70.34 S ATOM 0 H CYS A 68 -8.309 4.476 -6.376 1.00 72.24 H new ATOM 0 HA CYS A 68 -9.186 7.147 -5.872 1.00 45.14 H new ATOM 0 HB2 CYS A 68 -8.623 5.641 -4.062 1.00 50.14 H new ATOM 0 HB3 CYS A 68 -6.981 5.467 -4.652 1.00 50.14 H new ATOM 0 HG CYS A 68 -6.654 7.128 -2.478 1.00 70.34 H new ATOM 841 N THR A 69 -5.993 7.079 -6.467 1.00 63.32 N ATOM 842 CA THR A 69 -4.880 7.683 -7.154 1.00 43.21 C ATOM 843 C THR A 69 -3.761 6.657 -7.193 1.00 44.44 C ATOM 844 O THR A 69 -3.599 5.887 -6.243 1.00 3.10 O ATOM 845 CB THR A 69 -4.383 8.937 -6.406 1.00 14.44 C ATOM 846 OG1 THR A 69 -4.099 8.579 -5.058 1.00 20.43 O ATOM 847 CG2 THR A 69 -5.406 10.065 -6.418 1.00 73.35 C ATOM 0 H THR A 69 -5.718 6.396 -5.762 1.00 63.32 H new ATOM 0 HA THR A 69 -5.187 7.985 -8.156 1.00 43.21 H new ATOM 0 HB THR A 69 -3.491 9.301 -6.916 1.00 14.44 H new ATOM 0 HG1 THR A 69 -4.938 8.413 -4.580 1.00 20.43 H new ATOM 0 HG21 THR A 69 -5.007 10.924 -5.878 1.00 73.35 H new ATOM 0 HG22 THR A 69 -5.620 10.351 -7.448 1.00 73.35 H new ATOM 0 HG23 THR A 69 -6.324 9.729 -5.936 1.00 73.35 H new ATOM 855 N VAL A 70 -2.986 6.623 -8.240 1.00 44.43 N ATOM 856 CA VAL A 70 -1.933 5.628 -8.323 1.00 22.34 C ATOM 857 C VAL A 70 -0.675 6.173 -8.981 1.00 41.12 C ATOM 858 O VAL A 70 -0.742 6.986 -9.907 1.00 10.03 O ATOM 859 CB VAL A 70 -2.424 4.319 -8.992 1.00 14.03 C ATOM 860 CG1 VAL A 70 -2.827 4.526 -10.437 1.00 62.10 C ATOM 861 CG2 VAL A 70 -1.414 3.198 -8.838 1.00 2.11 C ATOM 0 H VAL A 70 -3.053 7.255 -9.038 1.00 44.43 H new ATOM 0 HA VAL A 70 -1.660 5.375 -7.299 1.00 22.34 H new ATOM 0 HB VAL A 70 -3.326 4.014 -8.462 1.00 14.03 H new ATOM 0 HG11 VAL A 70 -3.163 3.579 -10.860 1.00 62.10 H new ATOM 0 HG12 VAL A 70 -3.636 5.254 -10.488 1.00 62.10 H new ATOM 0 HG13 VAL A 70 -1.972 4.894 -11.004 1.00 62.10 H new ATOM 0 HG21 VAL A 70 -1.794 2.297 -9.320 1.00 2.11 H new ATOM 0 HG22 VAL A 70 -0.473 3.490 -9.304 1.00 2.11 H new ATOM 0 HG23 VAL A 70 -1.248 3.001 -7.779 1.00 2.11 H new ATOM 871 N ALA A 71 0.466 5.750 -8.470 1.00 42.23 N ATOM 872 CA ALA A 71 1.740 6.186 -8.973 1.00 74.24 C ATOM 873 C ALA A 71 2.655 5.007 -9.180 1.00 43.12 C ATOM 874 O ALA A 71 2.723 4.095 -8.349 1.00 4.24 O ATOM 875 CB ALA A 71 2.374 7.179 -8.014 1.00 43.24 C ATOM 0 H ALA A 71 0.528 5.093 -7.692 1.00 42.23 H new ATOM 0 HA ALA A 71 1.583 6.678 -9.933 1.00 74.24 H new ATOM 0 HB1 ALA A 71 3.338 7.500 -8.408 1.00 43.24 H new ATOM 0 HB2 ALA A 71 1.721 8.044 -7.902 1.00 43.24 H new ATOM 0 HB3 ALA A 71 2.518 6.706 -7.043 1.00 43.24 H new ATOM 881 N TRP A 72 3.349 5.024 -10.279 1.00 34.34 N ATOM 882 CA TRP A 72 4.276 3.998 -10.587 1.00 11.12 C ATOM 883 C TRP A 72 5.666 4.509 -10.278 1.00 73.13 C ATOM 884 O TRP A 72 5.991 5.672 -10.542 1.00 30.52 O ATOM 885 CB TRP A 72 4.189 3.662 -12.066 1.00 12.32 C ATOM 886 CG TRP A 72 2.770 3.513 -12.590 1.00 21.25 C ATOM 887 CD1 TRP A 72 2.214 4.193 -13.633 1.00 21.54 C ATOM 888 CD2 TRP A 72 1.731 2.670 -12.074 1.00 43.33 C ATOM 889 NE1 TRP A 72 0.910 3.796 -13.816 1.00 15.34 N ATOM 890 CE2 TRP A 72 0.590 2.868 -12.870 1.00 32.31 C ATOM 891 CE3 TRP A 72 1.659 1.767 -11.029 1.00 14.23 C ATOM 892 CZ2 TRP A 72 -0.611 2.188 -12.646 1.00 32.30 C ATOM 893 CZ3 TRP A 72 0.472 1.092 -10.804 1.00 53.02 C ATOM 894 CH2 TRP A 72 -0.646 1.303 -11.612 1.00 64.54 C ATOM 0 H TRP A 72 3.281 5.757 -10.985 1.00 34.34 H new ATOM 0 HA TRP A 72 4.056 3.105 -10.001 1.00 11.12 H new ATOM 0 HB2 TRP A 72 4.694 4.443 -12.635 1.00 12.32 H new ATOM 0 HB3 TRP A 72 4.731 2.734 -12.249 1.00 12.32 H new ATOM 0 HD1 TRP A 72 2.724 4.936 -14.229 1.00 21.54 H new ATOM 0 HE1 TRP A 72 0.283 4.141 -14.543 1.00 15.34 H new ATOM 0 HE3 TRP A 72 2.517 1.591 -10.397 1.00 14.23 H new ATOM 0 HZ2 TRP A 72 -1.477 2.358 -13.269 1.00 32.30 H new ATOM 0 HZ3 TRP A 72 0.410 0.388 -9.987 1.00 53.02 H new ATOM 0 HH2 TRP A 72 -1.555 0.755 -11.414 1.00 64.54 H new ATOM 905 N GLY A 73 6.472 3.660 -9.734 1.00 31.13 N ATOM 906 CA GLY A 73 7.807 4.019 -9.379 1.00 21.35 C ATOM 907 C GLY A 73 8.783 3.542 -10.410 1.00 45.02 C ATOM 908 O GLY A 73 8.623 2.443 -10.949 1.00 74.01 O ATOM 0 H GLY A 73 6.224 2.694 -9.522 1.00 31.13 H new ATOM 0 HA2 GLY A 73 7.881 5.102 -9.276 1.00 21.35 H new ATOM 0 HA3 GLY A 73 8.057 3.589 -8.409 1.00 21.35 H new ATOM 912 N VAL A 74 9.801 4.351 -10.685 1.00 25.05 N ATOM 913 CA VAL A 74 10.833 4.011 -11.683 1.00 63.34 C ATOM 914 C VAL A 74 11.580 2.774 -11.228 1.00 52.21 C ATOM 915 O VAL A 74 12.126 2.017 -12.023 1.00 21.00 O ATOM 916 CB VAL A 74 11.848 5.167 -11.868 1.00 31.43 C ATOM 917 CG1 VAL A 74 12.909 4.821 -12.913 1.00 24.03 C ATOM 918 CG2 VAL A 74 11.141 6.452 -12.229 1.00 41.11 C ATOM 0 H VAL A 74 9.942 5.254 -10.232 1.00 25.05 H new ATOM 0 HA VAL A 74 10.334 3.833 -12.636 1.00 63.34 H new ATOM 0 HB VAL A 74 12.357 5.311 -10.915 1.00 31.43 H new ATOM 0 HG11 VAL A 74 13.604 5.655 -13.016 1.00 24.03 H new ATOM 0 HG12 VAL A 74 13.454 3.932 -12.597 1.00 24.03 H new ATOM 0 HG13 VAL A 74 12.427 4.630 -13.872 1.00 24.03 H new ATOM 0 HG21 VAL A 74 11.875 7.248 -12.354 1.00 41.11 H new ATOM 0 HG22 VAL A 74 10.592 6.316 -13.161 1.00 41.11 H new ATOM 0 HG23 VAL A 74 10.446 6.720 -11.434 1.00 41.11 H new ATOM 928 N CYS A 75 11.545 2.566 -9.938 1.00 63.22 N ATOM 929 CA CYS A 75 12.187 1.462 -9.285 1.00 21.34 C ATOM 930 C CYS A 75 11.355 0.166 -9.444 1.00 65.15 C ATOM 931 O CYS A 75 11.512 -0.785 -8.674 1.00 14.31 O ATOM 932 CB CYS A 75 12.303 1.847 -7.827 1.00 64.03 C ATOM 933 SG CYS A 75 10.749 2.516 -7.148 1.00 72.11 S ATOM 0 H CYS A 75 11.051 3.183 -9.293 1.00 63.22 H new ATOM 0 HA CYS A 75 13.165 1.260 -9.722 1.00 21.34 H new ATOM 0 HB2 CYS A 75 12.601 0.973 -7.248 1.00 64.03 H new ATOM 0 HB3 CYS A 75 13.093 2.589 -7.714 1.00 64.03 H new ATOM 0 HG CYS A 75 10.254 1.676 -6.288 1.00 72.11 H new ATOM 938 N ASN A 76 10.466 0.159 -10.454 1.00 41.24 N ATOM 939 CA ASN A 76 9.591 -0.967 -10.796 1.00 74.42 C ATOM 940 C ASN A 76 8.673 -1.251 -9.618 1.00 4.04 C ATOM 941 O ASN A 76 8.326 -2.388 -9.310 1.00 13.20 O ATOM 942 CB ASN A 76 10.428 -2.203 -11.187 1.00 21.14 C ATOM 943 CG ASN A 76 9.679 -3.267 -12.019 1.00 32.23 C ATOM 944 OD1 ASN A 76 10.281 -3.929 -12.864 1.00 74.23 O ATOM 945 ND2 ASN A 76 8.394 -3.456 -11.787 1.00 2.35 N ATOM 0 H ASN A 76 10.336 0.962 -11.070 1.00 41.24 H new ATOM 0 HA ASN A 76 8.978 -0.715 -11.661 1.00 74.42 H new ATOM 0 HB2 ASN A 76 11.298 -1.869 -11.752 1.00 21.14 H new ATOM 0 HB3 ASN A 76 10.801 -2.673 -10.277 1.00 21.14 H new ATOM 0 HD21 ASN A 76 7.879 -4.162 -12.313 1.00 2.35 H new ATOM 0 HD22 ASN A 76 7.915 -2.896 -11.082 1.00 2.35 H new ATOM 952 N HIS A 77 8.258 -0.183 -8.982 1.00 64.40 N ATOM 953 CA HIS A 77 7.355 -0.264 -7.867 1.00 52.22 C ATOM 954 C HIS A 77 6.039 0.383 -8.208 1.00 72.20 C ATOM 955 O HIS A 77 5.945 1.114 -9.188 1.00 51.23 O ATOM 956 CB HIS A 77 7.953 0.350 -6.604 1.00 64.10 C ATOM 957 CG HIS A 77 8.874 -0.567 -5.860 1.00 33.23 C ATOM 958 ND1 HIS A 77 9.978 -0.131 -5.143 1.00 31.30 N ATOM 959 CD2 HIS A 77 8.832 -1.909 -5.692 1.00 15.01 C ATOM 960 CE1 HIS A 77 10.555 -1.188 -4.584 1.00 51.34 C ATOM 961 NE2 HIS A 77 9.882 -2.258 -4.903 1.00 51.11 N ATOM 0 H HIS A 77 8.539 0.767 -9.225 1.00 64.40 H new ATOM 0 HA HIS A 77 7.181 -1.320 -7.659 1.00 52.22 H new ATOM 0 HB2 HIS A 77 8.498 1.255 -6.875 1.00 64.10 H new ATOM 0 HB3 HIS A 77 7.143 0.652 -5.940 1.00 64.10 H new ATOM 0 HD2 HIS A 77 8.097 -2.581 -6.109 1.00 15.01 H new ATOM 0 HE1 HIS A 77 11.440 -1.165 -3.965 1.00 51.34 H new ATOM 0 HE2 HIS A 77 10.108 -3.208 -4.607 1.00 51.11 H new ATOM 969 N ALA A 78 5.025 0.090 -7.437 1.00 64.45 N ATOM 970 CA ALA A 78 3.731 0.679 -7.642 1.00 43.22 C ATOM 971 C ALA A 78 3.035 0.875 -6.316 1.00 33.12 C ATOM 972 O ALA A 78 2.959 -0.049 -5.506 1.00 75.23 O ATOM 973 CB ALA A 78 2.898 -0.198 -8.556 1.00 73.55 C ATOM 0 H ALA A 78 5.074 -0.561 -6.653 1.00 64.45 H new ATOM 0 HA ALA A 78 3.855 1.653 -8.116 1.00 43.22 H new ATOM 0 HB1 ALA A 78 1.919 0.258 -8.705 1.00 73.55 H new ATOM 0 HB2 ALA A 78 3.400 -0.301 -9.518 1.00 73.55 H new ATOM 0 HB3 ALA A 78 2.775 -1.182 -8.103 1.00 73.55 H new ATOM 979 N PHE A 79 2.553 2.077 -6.090 1.00 71.43 N ATOM 980 CA PHE A 79 1.841 2.416 -4.874 1.00 11.44 C ATOM 981 C PHE A 79 0.724 3.373 -5.217 1.00 24.45 C ATOM 982 O PHE A 79 0.625 3.839 -6.351 1.00 52.40 O ATOM 983 CB PHE A 79 2.774 3.088 -3.851 1.00 72.32 C ATOM 984 CG PHE A 79 3.975 2.262 -3.440 1.00 61.01 C ATOM 985 CD1 PHE A 79 3.888 1.282 -2.455 1.00 61.25 C ATOM 986 CD2 PHE A 79 5.196 2.470 -4.055 1.00 74.31 C ATOM 987 CE1 PHE A 79 5.006 0.534 -2.106 1.00 75.24 C ATOM 988 CE2 PHE A 79 6.302 1.728 -3.710 1.00 60.30 C ATOM 989 CZ PHE A 79 6.208 0.764 -2.739 1.00 60.54 C ATOM 0 H PHE A 79 2.643 2.852 -6.747 1.00 71.43 H new ATOM 0 HA PHE A 79 1.449 1.499 -4.434 1.00 11.44 H new ATOM 0 HB2 PHE A 79 3.126 4.031 -4.268 1.00 72.32 H new ATOM 0 HB3 PHE A 79 2.196 3.330 -2.959 1.00 72.32 H new ATOM 0 HD1 PHE A 79 2.946 1.102 -1.959 1.00 61.25 H new ATOM 0 HD2 PHE A 79 5.283 3.228 -4.819 1.00 74.31 H new ATOM 0 HE1 PHE A 79 4.933 -0.225 -1.341 1.00 75.24 H new ATOM 0 HE2 PHE A 79 7.246 1.905 -4.205 1.00 60.30 H new ATOM 0 HZ PHE A 79 7.078 0.184 -2.470 1.00 60.54 H new ATOM 999 N HIS A 80 -0.130 3.670 -4.268 1.00 61.22 N ATOM 1000 CA HIS A 80 -1.117 4.680 -4.495 1.00 72.43 C ATOM 1001 C HIS A 80 -0.433 6.001 -4.466 1.00 55.41 C ATOM 1002 O HIS A 80 0.411 6.219 -3.620 1.00 71.34 O ATOM 1003 CB HIS A 80 -2.185 4.666 -3.418 1.00 32.45 C ATOM 1004 CG HIS A 80 -3.282 3.674 -3.620 1.00 75.22 C ATOM 1005 ND1 HIS A 80 -3.817 2.921 -2.597 1.00 32.32 N ATOM 1006 CD2 HIS A 80 -4.004 3.373 -4.720 1.00 65.44 C ATOM 1007 CE1 HIS A 80 -4.831 2.205 -3.080 1.00 2.11 C ATOM 1008 NE2 HIS A 80 -4.952 2.467 -4.356 1.00 64.41 N ATOM 0 H HIS A 80 -0.157 3.231 -3.348 1.00 61.22 H new ATOM 0 HA HIS A 80 -1.599 4.494 -5.455 1.00 72.43 H new ATOM 0 HB2 HIS A 80 -1.708 4.465 -2.459 1.00 32.45 H new ATOM 0 HB3 HIS A 80 -2.625 5.661 -3.353 1.00 32.45 H new ATOM 0 HD2 HIS A 80 -3.856 3.778 -5.710 1.00 65.44 H new ATOM 0 HE1 HIS A 80 -5.449 1.523 -2.514 1.00 2.11 H new ATOM 0 HE2 HIS A 80 -5.647 2.057 -4.980 1.00 64.41 H new ATOM 1016 N PHE A 81 -0.794 6.881 -5.378 1.00 1.11 N ATOM 1017 CA PHE A 81 -0.215 8.204 -5.401 1.00 72.31 C ATOM 1018 C PHE A 81 -0.503 8.902 -4.095 1.00 53.41 C ATOM 1019 O PHE A 81 0.360 9.550 -3.536 1.00 11.12 O ATOM 1020 CB PHE A 81 -0.714 9.017 -6.592 1.00 4.44 C ATOM 1021 CG PHE A 81 -0.188 10.431 -6.636 1.00 30.12 C ATOM 1022 CD1 PHE A 81 1.128 10.689 -6.987 1.00 41.20 C ATOM 1023 CD2 PHE A 81 -1.012 11.499 -6.328 1.00 1.45 C ATOM 1024 CE1 PHE A 81 1.608 11.981 -7.029 1.00 75.40 C ATOM 1025 CE2 PHE A 81 -0.536 12.794 -6.368 1.00 25.35 C ATOM 1026 CZ PHE A 81 0.775 13.035 -6.718 1.00 14.02 C ATOM 0 H PHE A 81 -1.483 6.703 -6.109 1.00 1.11 H new ATOM 0 HA PHE A 81 0.864 8.111 -5.520 1.00 72.31 H new ATOM 0 HB2 PHE A 81 -0.430 8.506 -7.512 1.00 4.44 H new ATOM 0 HB3 PHE A 81 -1.803 9.046 -6.567 1.00 4.44 H new ATOM 0 HD1 PHE A 81 1.786 9.868 -7.231 1.00 41.20 H new ATOM 0 HD2 PHE A 81 -2.040 11.317 -6.053 1.00 1.45 H new ATOM 0 HE1 PHE A 81 2.635 12.167 -7.305 1.00 75.40 H new ATOM 0 HE2 PHE A 81 -1.191 13.618 -6.125 1.00 25.35 H new ATOM 0 HZ PHE A 81 1.149 14.048 -6.749 1.00 14.02 H new ATOM 1036 N HIS A 82 -1.717 8.747 -3.616 1.00 31.32 N ATOM 1037 CA HIS A 82 -2.125 9.329 -2.353 1.00 22.30 C ATOM 1038 C HIS A 82 -1.255 8.800 -1.212 1.00 51.24 C ATOM 1039 O HIS A 82 -0.703 9.575 -0.439 1.00 61.45 O ATOM 1040 CB HIS A 82 -3.602 8.980 -2.101 1.00 60.34 C ATOM 1041 CG HIS A 82 -4.184 9.513 -0.833 1.00 12.31 C ATOM 1042 ND1 HIS A 82 -5.338 9.000 -0.277 1.00 21.31 N ATOM 1043 CD2 HIS A 82 -3.782 10.505 -0.017 1.00 30.00 C ATOM 1044 CE1 HIS A 82 -5.609 9.667 0.839 1.00 2.43 C ATOM 1045 NE2 HIS A 82 -4.681 10.578 1.011 1.00 22.11 N ATOM 0 H HIS A 82 -2.449 8.216 -4.088 1.00 31.32 H new ATOM 0 HA HIS A 82 -2.003 10.411 -2.396 1.00 22.30 H new ATOM 0 HB2 HIS A 82 -4.193 9.355 -2.937 1.00 60.34 H new ATOM 0 HB3 HIS A 82 -3.705 7.895 -2.099 1.00 60.34 H new ATOM 0 HD2 HIS A 82 -2.910 11.128 -0.150 1.00 30.00 H new ATOM 0 HE1 HIS A 82 -6.450 9.490 1.493 1.00 2.43 H new ATOM 0 HE2 HIS A 82 -4.637 11.237 1.789 1.00 22.11 H new ATOM 1053 N CYS A 83 -1.111 7.496 -1.148 1.00 54.45 N ATOM 1054 CA CYS A 83 -0.362 6.870 -0.088 1.00 22.11 C ATOM 1055 C CYS A 83 1.115 7.196 -0.196 1.00 0.32 C ATOM 1056 O CYS A 83 1.753 7.537 0.793 1.00 42.00 O ATOM 1057 CB CYS A 83 -0.571 5.366 -0.119 1.00 62.41 C ATOM 1058 SG CYS A 83 -2.315 4.870 -0.016 1.00 71.22 S ATOM 0 H CYS A 83 -1.508 6.845 -1.826 1.00 54.45 H new ATOM 0 HA CYS A 83 -0.726 7.261 0.862 1.00 22.11 H new ATOM 0 HB2 CYS A 83 -0.143 4.967 -1.039 1.00 62.41 H new ATOM 0 HB3 CYS A 83 -0.024 4.915 0.709 1.00 62.41 H new ATOM 0 HG CYS A 83 -2.390 3.588 0.183 1.00 71.22 H new ATOM 1063 N ILE A 84 1.656 7.106 -1.410 1.00 0.21 N ATOM 1064 CA ILE A 84 3.062 7.390 -1.615 1.00 73.30 C ATOM 1065 C ILE A 84 3.360 8.865 -1.340 1.00 41.04 C ATOM 1066 O ILE A 84 4.382 9.186 -0.790 1.00 22.45 O ATOM 1067 CB ILE A 84 3.593 6.948 -3.020 1.00 2.43 C ATOM 1068 CG1 ILE A 84 5.120 6.996 -3.061 1.00 1.11 C ATOM 1069 CG2 ILE A 84 3.023 7.804 -4.125 1.00 3.00 C ATOM 1070 CD1 ILE A 84 5.806 5.982 -2.166 1.00 23.22 C ATOM 0 H ILE A 84 1.144 6.842 -2.252 1.00 0.21 H new ATOM 0 HA ILE A 84 3.608 6.782 -0.894 1.00 73.30 H new ATOM 0 HB ILE A 84 3.264 5.921 -3.181 1.00 2.43 H new ATOM 0 HG12 ILE A 84 5.448 6.836 -4.088 1.00 1.11 H new ATOM 0 HG13 ILE A 84 5.447 7.995 -2.774 1.00 1.11 H new ATOM 0 HG21 ILE A 84 3.414 7.467 -5.085 1.00 3.00 H new ATOM 0 HG22 ILE A 84 1.936 7.720 -4.127 1.00 3.00 H new ATOM 0 HG23 ILE A 84 3.306 8.844 -3.963 1.00 3.00 H new ATOM 0 HD11 ILE A 84 6.887 6.088 -2.258 1.00 23.22 H new ATOM 0 HD12 ILE A 84 5.512 6.153 -1.130 1.00 23.22 H new ATOM 0 HD13 ILE A 84 5.513 4.976 -2.465 1.00 23.22 H new ATOM 1082 N SER A 85 2.442 9.746 -1.710 1.00 54.31 N ATOM 1083 CA SER A 85 2.590 11.168 -1.422 1.00 21.43 C ATOM 1084 C SER A 85 2.627 11.432 0.092 1.00 64.33 C ATOM 1085 O SER A 85 3.415 12.247 0.568 1.00 75.03 O ATOM 1086 CB SER A 85 1.500 11.989 -2.097 1.00 54.22 C ATOM 1087 OG SER A 85 1.583 11.870 -3.507 1.00 61.43 O ATOM 0 H SER A 85 1.587 9.503 -2.210 1.00 54.31 H new ATOM 0 HA SER A 85 3.546 11.486 -1.837 1.00 21.43 H new ATOM 0 HB2 SER A 85 0.521 11.653 -1.756 1.00 54.22 H new ATOM 0 HB3 SER A 85 1.596 13.036 -1.809 1.00 54.22 H new ATOM 0 HG SER A 85 1.103 11.066 -3.796 1.00 61.43 H new ATOM 1093 N ARG A 86 1.780 10.735 0.841 1.00 31.45 N ATOM 1094 CA ARG A 86 1.801 10.819 2.302 1.00 75.14 C ATOM 1095 C ARG A 86 3.128 10.266 2.815 1.00 10.43 C ATOM 1096 O ARG A 86 3.751 10.818 3.739 1.00 20.11 O ATOM 1097 CB ARG A 86 0.641 10.005 2.887 1.00 43.33 C ATOM 1098 CG ARG A 86 -0.742 10.555 2.563 1.00 40.04 C ATOM 1099 CD ARG A 86 -1.031 11.866 3.287 1.00 53.14 C ATOM 1100 NE ARG A 86 -1.251 11.657 4.723 1.00 1.04 N ATOM 1101 CZ ARG A 86 -2.027 12.420 5.507 1.00 54.40 C ATOM 1102 NH1 ARG A 86 -2.599 13.521 5.026 1.00 42.43 N ATOM 1103 NH2 ARG A 86 -2.207 12.087 6.783 1.00 64.41 N ATOM 0 H ARG A 86 1.071 10.106 0.465 1.00 31.45 H new ATOM 0 HA ARG A 86 1.693 11.859 2.609 1.00 75.14 H new ATOM 0 HB2 ARG A 86 0.708 8.982 2.516 1.00 43.33 H new ATOM 0 HB3 ARG A 86 0.756 9.959 3.970 1.00 43.33 H new ATOM 0 HG2 ARG A 86 -0.825 10.711 1.487 1.00 40.04 H new ATOM 0 HG3 ARG A 86 -1.497 9.818 2.837 1.00 40.04 H new ATOM 0 HD2 ARG A 86 -0.197 12.553 3.143 1.00 53.14 H new ATOM 0 HD3 ARG A 86 -1.911 12.337 2.849 1.00 53.14 H new ATOM 0 HE ARG A 86 -0.775 10.868 5.160 1.00 1.04 H new ATOM 0 HH11 ARG A 86 -2.449 13.791 4.054 1.00 42.43 H new ATOM 0 HH12 ARG A 86 -3.188 14.095 5.629 1.00 42.43 H new ATOM 0 HH21 ARG A 86 -1.756 11.254 7.161 1.00 64.41 H new ATOM 0 HH22 ARG A 86 -2.796 12.665 7.383 1.00 64.41 H new ATOM 1117 N TRP A 87 3.565 9.193 2.188 1.00 2.02 N ATOM 1118 CA TRP A 87 4.819 8.557 2.509 1.00 45.01 C ATOM 1119 C TRP A 87 5.976 9.509 2.249 1.00 20.34 C ATOM 1120 O TRP A 87 6.832 9.690 3.082 1.00 43.54 O ATOM 1121 CB TRP A 87 4.981 7.301 1.654 1.00 12.12 C ATOM 1122 CG TRP A 87 6.298 6.645 1.804 1.00 13.05 C ATOM 1123 CD1 TRP A 87 7.341 6.694 0.928 1.00 45.30 C ATOM 1124 CD2 TRP A 87 6.716 5.836 2.897 1.00 31.41 C ATOM 1125 NE1 TRP A 87 8.385 5.968 1.427 1.00 14.22 N ATOM 1126 CE2 TRP A 87 8.029 5.428 2.632 1.00 52.22 C ATOM 1127 CE3 TRP A 87 6.101 5.425 4.078 1.00 14.34 C ATOM 1128 CZ2 TRP A 87 8.747 4.619 3.509 1.00 11.02 C ATOM 1129 CZ3 TRP A 87 6.810 4.622 4.947 1.00 62.33 C ATOM 1130 CH2 TRP A 87 8.122 4.226 4.659 1.00 40.13 C ATOM 0 H TRP A 87 3.052 8.736 1.434 1.00 2.02 H new ATOM 0 HA TRP A 87 4.822 8.286 3.565 1.00 45.01 H new ATOM 0 HB2 TRP A 87 4.199 6.589 1.918 1.00 12.12 H new ATOM 0 HB3 TRP A 87 4.833 7.564 0.607 1.00 12.12 H new ATOM 0 HD1 TRP A 87 7.342 7.224 -0.013 1.00 45.30 H new ATOM 0 HE1 TRP A 87 9.290 5.847 0.972 1.00 14.22 H new ATOM 0 HE3 TRP A 87 5.090 5.729 4.308 1.00 14.34 H new ATOM 0 HZ2 TRP A 87 9.759 4.314 3.289 1.00 11.02 H new ATOM 0 HZ3 TRP A 87 6.346 4.293 5.865 1.00 62.33 H new ATOM 0 HH2 TRP A 87 8.651 3.597 5.360 1.00 40.13 H new ATOM 1141 N LEU A 88 5.955 10.122 1.098 1.00 2.31 N ATOM 1142 CA LEU A 88 6.994 11.030 0.639 1.00 34.20 C ATOM 1143 C LEU A 88 7.005 12.320 1.422 1.00 2.55 C ATOM 1144 O LEU A 88 8.026 13.011 1.500 1.00 1.05 O ATOM 1145 CB LEU A 88 6.848 11.267 -0.841 1.00 35.35 C ATOM 1146 CG LEU A 88 7.089 10.030 -1.696 1.00 2.35 C ATOM 1147 CD1 LEU A 88 6.680 10.293 -3.117 1.00 31.41 C ATOM 1148 CD2 LEU A 88 8.553 9.599 -1.628 1.00 34.10 C ATOM 0 H LEU A 88 5.196 10.007 0.426 1.00 2.31 H new ATOM 0 HA LEU A 88 7.963 10.563 0.818 1.00 34.20 H new ATOM 0 HB2 LEU A 88 5.845 11.643 -1.040 1.00 35.35 H new ATOM 0 HB3 LEU A 88 7.547 12.047 -1.144 1.00 35.35 H new ATOM 0 HG LEU A 88 6.480 9.216 -1.303 1.00 2.35 H new ATOM 0 HD11 LEU A 88 6.857 9.401 -3.718 1.00 31.41 H new ATOM 0 HD12 LEU A 88 5.621 10.548 -3.150 1.00 31.41 H new ATOM 0 HD13 LEU A 88 7.265 11.122 -3.517 1.00 31.41 H new ATOM 0 HD21 LEU A 88 8.701 8.714 -2.246 1.00 34.10 H new ATOM 0 HD22 LEU A 88 9.187 10.407 -1.993 1.00 34.10 H new ATOM 0 HD23 LEU A 88 8.817 9.369 -0.596 1.00 34.10 H new ATOM 1160 N LYS A 89 5.868 12.653 1.987 1.00 62.52 N ATOM 1161 CA LYS A 89 5.770 13.772 2.889 1.00 1.34 C ATOM 1162 C LYS A 89 6.706 13.516 4.054 1.00 64.34 C ATOM 1163 O LYS A 89 7.424 14.403 4.502 1.00 31.10 O ATOM 1164 CB LYS A 89 4.327 13.900 3.406 1.00 75.03 C ATOM 1165 CG LYS A 89 4.078 15.109 4.294 1.00 11.42 C ATOM 1166 CD LYS A 89 2.643 15.140 4.817 1.00 4.42 C ATOM 1167 CE LYS A 89 1.623 15.351 3.698 1.00 65.13 C ATOM 1168 NZ LYS A 89 1.823 16.632 2.982 1.00 63.41 N ATOM 0 H LYS A 89 4.990 12.157 1.834 1.00 62.52 H new ATOM 0 HA LYS A 89 6.041 14.695 2.377 1.00 1.34 H new ATOM 0 HB2 LYS A 89 3.652 13.948 2.552 1.00 75.03 H new ATOM 0 HB3 LYS A 89 4.073 12.998 3.963 1.00 75.03 H new ATOM 0 HG2 LYS A 89 4.771 15.092 5.135 1.00 11.42 H new ATOM 0 HG3 LYS A 89 4.280 16.021 3.732 1.00 11.42 H new ATOM 0 HD2 LYS A 89 2.426 14.204 5.332 1.00 4.42 H new ATOM 0 HD3 LYS A 89 2.543 15.939 5.552 1.00 4.42 H new ATOM 0 HE2 LYS A 89 1.692 14.527 2.988 1.00 65.13 H new ATOM 0 HE3 LYS A 89 0.617 15.326 4.118 1.00 65.13 H new ATOM 0 HZ1 LYS A 89 0.998 16.825 2.378 1.00 63.41 H new ATOM 0 HZ2 LYS A 89 1.934 17.402 3.672 1.00 63.41 H new ATOM 0 HZ3 LYS A 89 2.677 16.570 2.392 1.00 63.41 H new ATOM 1182 N THR A 90 6.694 12.285 4.530 1.00 22.15 N ATOM 1183 CA THR A 90 7.542 11.889 5.630 1.00 50.13 C ATOM 1184 C THR A 90 8.927 11.334 5.194 1.00 51.40 C ATOM 1185 O THR A 90 9.898 11.439 5.933 1.00 63.14 O ATOM 1186 CB THR A 90 6.813 10.865 6.513 1.00 74.30 C ATOM 1187 OG1 THR A 90 6.391 9.743 5.711 1.00 55.13 O ATOM 1188 CG2 THR A 90 5.585 11.499 7.137 1.00 43.42 C ATOM 0 H THR A 90 6.100 11.540 4.166 1.00 22.15 H new ATOM 0 HA THR A 90 7.749 12.797 6.196 1.00 50.13 H new ATOM 0 HB THR A 90 7.495 10.532 7.295 1.00 74.30 H new ATOM 0 HG1 THR A 90 6.847 9.771 4.844 1.00 55.13 H new ATOM 0 HG21 THR A 90 5.074 10.766 7.761 1.00 43.42 H new ATOM 0 HG22 THR A 90 5.886 12.350 7.749 1.00 43.42 H new ATOM 0 HG23 THR A 90 4.911 11.838 6.350 1.00 43.42 H new ATOM 1196 N ARG A 91 9.007 10.752 3.992 1.00 21.43 N ATOM 1197 CA ARG A 91 10.195 9.995 3.568 1.00 21.21 C ATOM 1198 C ARG A 91 10.668 10.397 2.180 1.00 1.34 C ATOM 1199 O ARG A 91 9.889 10.845 1.349 1.00 45.31 O ATOM 1200 CB ARG A 91 9.883 8.498 3.546 1.00 21.34 C ATOM 1201 CG ARG A 91 9.485 7.902 4.880 1.00 65.04 C ATOM 1202 CD ARG A 91 10.638 7.915 5.859 1.00 61.20 C ATOM 1203 NE ARG A 91 10.281 7.262 7.116 1.00 50.23 N ATOM 1204 CZ ARG A 91 10.952 6.238 7.650 1.00 41.12 C ATOM 1205 NH1 ARG A 91 12.061 5.794 7.065 1.00 13.11 N ATOM 1206 NH2 ARG A 91 10.528 5.677 8.780 1.00 52.04 N ATOM 0 H ARG A 91 8.264 10.790 3.294 1.00 21.43 H new ATOM 0 HA ARG A 91 10.983 10.220 4.287 1.00 21.21 H new ATOM 0 HB2 ARG A 91 9.078 8.322 2.833 1.00 21.34 H new ATOM 0 HB3 ARG A 91 10.759 7.966 3.176 1.00 21.34 H new ATOM 0 HG2 ARG A 91 8.648 8.463 5.295 1.00 65.04 H new ATOM 0 HG3 ARG A 91 9.142 6.878 4.734 1.00 65.04 H new ATOM 0 HD2 ARG A 91 11.497 7.411 5.417 1.00 61.20 H new ATOM 0 HD3 ARG A 91 10.938 8.944 6.055 1.00 61.20 H new ATOM 0 HE ARG A 91 9.465 7.611 7.619 1.00 50.23 H new ATOM 0 HH11 ARG A 91 12.398 6.235 6.210 1.00 13.11 H new ATOM 0 HH12 ARG A 91 12.574 5.012 7.472 1.00 13.11 H new ATOM 0 HH21 ARG A 91 9.689 6.029 9.240 1.00 52.04 H new ATOM 0 HH22 ARG A 91 11.042 4.895 9.186 1.00 52.04 H new ATOM 1220 N GLN A 92 11.950 10.225 1.938 1.00 44.42 N ATOM 1221 CA GLN A 92 12.544 10.499 0.639 1.00 55.54 C ATOM 1222 C GLN A 92 12.769 9.215 -0.154 1.00 43.51 C ATOM 1223 O GLN A 92 13.059 9.254 -1.356 1.00 32.21 O ATOM 1224 CB GLN A 92 13.874 11.207 0.817 1.00 43.42 C ATOM 1225 CG GLN A 92 13.765 12.605 1.385 1.00 61.33 C ATOM 1226 CD GLN A 92 15.116 13.243 1.599 1.00 13.41 C ATOM 1227 OE1 GLN A 92 16.091 12.905 0.928 1.00 44.53 O ATOM 1228 NE2 GLN A 92 15.194 14.148 2.544 1.00 73.15 N ATOM 0 H GLN A 92 12.615 9.891 2.636 1.00 44.42 H new ATOM 0 HA GLN A 92 11.851 11.133 0.086 1.00 55.54 H new ATOM 0 HB2 GLN A 92 14.505 10.609 1.474 1.00 43.42 H new ATOM 0 HB3 GLN A 92 14.377 11.258 -0.149 1.00 43.42 H new ATOM 0 HG2 GLN A 92 13.176 13.225 0.709 1.00 61.33 H new ATOM 0 HG3 GLN A 92 13.228 12.569 2.333 1.00 61.33 H new ATOM 0 HE21 GLN A 92 14.363 14.401 3.078 1.00 73.15 H new ATOM 0 HE22 GLN A 92 16.086 14.600 2.745 1.00 73.15 H new ATOM 1237 N VAL A 93 12.616 8.092 0.505 1.00 53.44 N ATOM 1238 CA VAL A 93 13.001 6.815 -0.076 1.00 23.32 C ATOM 1239 C VAL A 93 11.845 5.840 -0.154 1.00 3.11 C ATOM 1240 O VAL A 93 10.850 5.994 0.534 1.00 62.13 O ATOM 1241 CB VAL A 93 14.149 6.163 0.729 1.00 10.22 C ATOM 1242 CG1 VAL A 93 15.427 6.968 0.577 1.00 35.13 C ATOM 1243 CG2 VAL A 93 13.763 6.072 2.199 1.00 11.44 C ATOM 0 H VAL A 93 12.227 8.030 1.446 1.00 53.44 H new ATOM 0 HA VAL A 93 13.335 7.034 -1.090 1.00 23.32 H new ATOM 0 HB VAL A 93 14.322 5.159 0.341 1.00 10.22 H new ATOM 0 HG11 VAL A 93 16.225 6.495 1.150 1.00 35.13 H new ATOM 0 HG12 VAL A 93 15.710 7.007 -0.475 1.00 35.13 H new ATOM 0 HG13 VAL A 93 15.265 7.980 0.947 1.00 35.13 H new ATOM 0 HG21 VAL A 93 14.576 5.612 2.761 1.00 11.44 H new ATOM 0 HG22 VAL A 93 13.574 7.072 2.588 1.00 11.44 H new ATOM 0 HG23 VAL A 93 12.863 5.466 2.302 1.00 11.44 H new ATOM 1253 N CYS A 94 11.998 4.858 -1.031 1.00 70.41 N ATOM 1254 CA CYS A 94 11.080 3.752 -1.167 1.00 31.45 C ATOM 1255 C CYS A 94 10.894 3.042 0.157 1.00 41.25 C ATOM 1256 O CYS A 94 11.866 2.787 0.869 1.00 50.20 O ATOM 1257 CB CYS A 94 11.640 2.729 -2.158 1.00 54.44 C ATOM 1258 SG CYS A 94 11.695 3.247 -3.897 1.00 71.52 S ATOM 0 H CYS A 94 12.784 4.813 -1.679 1.00 70.41 H new ATOM 0 HA CYS A 94 10.128 4.154 -1.515 1.00 31.45 H new ATOM 0 HB2 CYS A 94 12.651 2.467 -1.846 1.00 54.44 H new ATOM 0 HB3 CYS A 94 11.040 1.821 -2.089 1.00 54.44 H new ATOM 0 HG CYS A 94 11.127 2.342 -4.638 1.00 71.52 H new ATOM 1263 N PRO A 95 9.655 2.678 0.480 1.00 34.00 N ATOM 1264 CA PRO A 95 9.339 1.924 1.699 1.00 50.51 C ATOM 1265 C PRO A 95 10.030 0.575 1.669 1.00 1.03 C ATOM 1266 O PRO A 95 10.397 0.008 2.698 1.00 22.23 O ATOM 1267 CB PRO A 95 7.827 1.689 1.580 1.00 30.25 C ATOM 1268 CG PRO A 95 7.340 2.724 0.636 1.00 70.43 C ATOM 1269 CD PRO A 95 8.453 2.960 -0.325 1.00 44.42 C ATOM 0 HA PRO A 95 9.646 2.442 2.607 1.00 50.51 H new ATOM 0 HB2 PRO A 95 7.613 0.687 1.208 1.00 30.25 H new ATOM 0 HB3 PRO A 95 7.338 1.780 2.550 1.00 30.25 H new ATOM 0 HG2 PRO A 95 6.442 2.388 0.118 1.00 70.43 H new ATOM 0 HG3 PRO A 95 7.079 3.641 1.164 1.00 70.43 H new ATOM 0 HD2 PRO A 95 8.384 2.302 -1.191 1.00 44.42 H new ATOM 0 HD3 PRO A 95 8.451 3.983 -0.701 1.00 44.42 H new ATOM 1277 N LEU A 96 10.204 0.085 0.457 1.00 12.12 N ATOM 1278 CA LEU A 96 10.657 -1.255 0.226 1.00 74.25 C ATOM 1279 C LEU A 96 12.152 -1.246 -0.055 1.00 70.10 C ATOM 1280 O LEU A 96 12.923 -1.950 0.590 1.00 55.44 O ATOM 1281 CB LEU A 96 9.931 -1.819 -1.002 1.00 3.23 C ATOM 1282 CG LEU A 96 8.400 -1.711 -1.027 1.00 55.23 C ATOM 1283 CD1 LEU A 96 7.862 -2.307 -2.307 1.00 33.53 C ATOM 1284 CD2 LEU A 96 7.767 -2.374 0.178 1.00 13.45 C ATOM 0 H LEU A 96 10.031 0.617 -0.396 1.00 12.12 H new ATOM 0 HA LEU A 96 10.451 -1.866 1.105 1.00 74.25 H new ATOM 0 HB2 LEU A 96 10.319 -1.312 -1.885 1.00 3.23 H new ATOM 0 HB3 LEU A 96 10.196 -2.872 -1.096 1.00 3.23 H new ATOM 0 HG LEU A 96 8.139 -0.654 -0.986 1.00 55.23 H new ATOM 0 HD11 LEU A 96 6.775 -2.227 -2.317 1.00 33.53 H new ATOM 0 HD12 LEU A 96 8.274 -1.768 -3.160 1.00 33.53 H new ATOM 0 HD13 LEU A 96 8.149 -3.357 -2.368 1.00 33.53 H new ATOM 0 HD21 LEU A 96 6.683 -2.274 0.121 1.00 13.45 H new ATOM 0 HD22 LEU A 96 8.034 -3.431 0.194 1.00 13.45 H new ATOM 0 HD23 LEU A 96 8.128 -1.895 1.088 1.00 13.45 H new ATOM 1296 N ASP A 97 12.549 -0.410 -1.023 1.00 62.04 N ATOM 1297 CA ASP A 97 13.932 -0.390 -1.516 1.00 74.45 C ATOM 1298 C ASP A 97 14.893 0.255 -0.556 1.00 33.25 C ATOM 1299 O ASP A 97 16.021 -0.207 -0.415 1.00 42.30 O ATOM 1300 CB ASP A 97 14.056 0.336 -2.849 1.00 45.14 C ATOM 1301 CG ASP A 97 13.476 -0.355 -4.016 1.00 72.25 C ATOM 1302 OD1 ASP A 97 13.589 -1.593 -4.100 1.00 21.14 O ATOM 1303 OD2 ASP A 97 12.893 0.349 -4.880 1.00 70.22 O ATOM 0 H ASP A 97 11.932 0.261 -1.480 1.00 62.04 H new ATOM 0 HA ASP A 97 14.193 -1.442 -1.633 1.00 74.45 H new ATOM 0 HB2 ASP A 97 13.579 1.312 -2.755 1.00 45.14 H new ATOM 0 HB3 ASP A 97 15.113 0.516 -3.046 1.00 45.14 H new ATOM 1308 N ASN A 98 14.433 1.329 0.099 1.00 35.04 N ATOM 1309 CA ASN A 98 15.328 2.269 0.823 1.00 30.41 C ATOM 1310 C ASN A 98 16.226 2.963 -0.192 1.00 11.25 C ATOM 1311 O ASN A 98 17.356 3.363 0.093 1.00 72.21 O ATOM 1312 CB ASN A 98 16.183 1.551 1.869 1.00 11.31 C ATOM 1313 CG ASN A 98 15.392 1.030 3.042 1.00 50.22 C ATOM 1314 OD1 ASN A 98 14.397 1.619 3.449 1.00 4.53 O ATOM 1315 ND2 ASN A 98 15.820 -0.088 3.583 1.00 24.22 N ATOM 0 H ASN A 98 13.445 1.577 0.148 1.00 35.04 H new ATOM 0 HA ASN A 98 14.713 2.996 1.352 1.00 30.41 H new ATOM 0 HB2 ASN A 98 16.701 0.719 1.393 1.00 11.31 H new ATOM 0 HB3 ASN A 98 16.948 2.237 2.233 1.00 11.31 H new ATOM 0 HD21 ASN A 98 15.319 -0.497 4.372 1.00 24.22 H new ATOM 0 HD22 ASN A 98 16.653 -0.547 3.214 1.00 24.22 H new ATOM 1322 N ARG A 99 15.660 3.124 -1.363 1.00 42.13 N ATOM 1323 CA ARG A 99 16.231 3.771 -2.501 1.00 44.02 C ATOM 1324 C ARG A 99 15.422 5.024 -2.684 1.00 52.14 C ATOM 1325 O ARG A 99 14.283 5.066 -2.260 1.00 11.41 O ATOM 1326 CB ARG A 99 15.979 2.849 -3.671 1.00 74.13 C ATOM 1327 CG ARG A 99 16.211 3.397 -5.047 1.00 21.34 C ATOM 1328 CD ARG A 99 17.681 3.467 -5.445 1.00 61.45 C ATOM 1329 NE ARG A 99 17.831 4.009 -6.808 1.00 34.35 N ATOM 1330 CZ ARG A 99 18.655 3.530 -7.753 1.00 2.50 C ATOM 1331 NH1 ARG A 99 19.440 2.485 -7.499 1.00 44.24 N ATOM 1332 NH2 ARG A 99 18.683 4.094 -8.965 1.00 34.52 N ATOM 0 H ARG A 99 14.719 2.778 -1.551 1.00 42.13 H new ATOM 0 HA ARG A 99 17.294 3.992 -2.405 1.00 44.02 H new ATOM 0 HB2 ARG A 99 16.611 1.970 -3.548 1.00 74.13 H new ATOM 0 HB3 ARG A 99 14.945 2.509 -3.614 1.00 74.13 H new ATOM 0 HG2 ARG A 99 15.679 2.777 -5.769 1.00 21.34 H new ATOM 0 HG3 ARG A 99 15.781 4.397 -5.106 1.00 21.34 H new ATOM 0 HD2 ARG A 99 18.224 4.094 -4.738 1.00 61.45 H new ATOM 0 HD3 ARG A 99 18.124 2.472 -5.394 1.00 61.45 H new ATOM 0 HE ARG A 99 17.260 4.817 -7.054 1.00 34.35 H new ATOM 0 HH11 ARG A 99 19.418 2.042 -6.580 1.00 44.24 H new ATOM 0 HH12 ARG A 99 20.063 2.127 -8.223 1.00 44.24 H new ATOM 0 HH21 ARG A 99 18.078 4.889 -9.172 1.00 34.52 H new ATOM 0 HH22 ARG A 99 19.309 3.730 -9.683 1.00 34.52 H new ATOM 1346 N GLU A 100 15.974 6.023 -3.289 1.00 51.15 N ATOM 1347 CA GLU A 100 15.240 7.263 -3.461 1.00 32.21 C ATOM 1348 C GLU A 100 14.053 7.029 -4.384 1.00 24.33 C ATOM 1349 O GLU A 100 14.218 6.529 -5.503 1.00 52.10 O ATOM 1350 CB GLU A 100 16.146 8.358 -4.014 1.00 23.43 C ATOM 1351 CG GLU A 100 15.459 9.697 -4.193 1.00 70.34 C ATOM 1352 CD GLU A 100 16.397 10.757 -4.707 1.00 0.12 C ATOM 1353 OE1 GLU A 100 16.700 10.757 -5.921 1.00 73.04 O ATOM 1354 OE2 GLU A 100 16.849 11.591 -3.903 1.00 53.42 O ATOM 0 H GLU A 100 16.919 6.021 -3.674 1.00 51.15 H new ATOM 0 HA GLU A 100 14.875 7.595 -2.489 1.00 32.21 H new ATOM 0 HB2 GLU A 100 16.996 8.485 -3.344 1.00 23.43 H new ATOM 0 HB3 GLU A 100 16.544 8.034 -4.976 1.00 23.43 H new ATOM 0 HG2 GLU A 100 14.626 9.585 -4.887 1.00 70.34 H new ATOM 0 HG3 GLU A 100 15.039 10.018 -3.240 1.00 70.34 H new ATOM 1361 N TRP A 101 12.863 7.372 -3.913 1.00 21.35 N ATOM 1362 CA TRP A 101 11.669 7.132 -4.682 1.00 64.20 C ATOM 1363 C TRP A 101 11.612 8.065 -5.879 1.00 25.11 C ATOM 1364 O TRP A 101 11.831 9.281 -5.751 1.00 43.01 O ATOM 1365 CB TRP A 101 10.406 7.288 -3.812 1.00 42.20 C ATOM 1366 CG TRP A 101 9.167 7.446 -4.634 1.00 31.05 C ATOM 1367 CD1 TRP A 101 8.614 8.616 -5.046 1.00 70.51 C ATOM 1368 CD2 TRP A 101 8.346 6.412 -5.158 1.00 41.32 C ATOM 1369 NE1 TRP A 101 7.509 8.375 -5.803 1.00 62.51 N ATOM 1370 CE2 TRP A 101 7.313 7.034 -5.886 1.00 72.10 C ATOM 1371 CE3 TRP A 101 8.380 5.031 -5.085 1.00 62.32 C ATOM 1372 CZ2 TRP A 101 6.329 6.317 -6.540 1.00 44.12 C ATOM 1373 CZ3 TRP A 101 7.395 4.315 -5.734 1.00 51.24 C ATOM 1374 CH2 TRP A 101 6.383 4.964 -6.453 1.00 2.41 C ATOM 0 H TRP A 101 12.707 7.814 -3.007 1.00 21.35 H new ATOM 0 HA TRP A 101 11.701 6.104 -5.043 1.00 64.20 H new ATOM 0 HB2 TRP A 101 10.302 6.416 -3.166 1.00 42.20 H new ATOM 0 HB3 TRP A 101 10.521 8.155 -3.161 1.00 42.20 H new ATOM 0 HD1 TRP A 101 8.996 9.597 -4.807 1.00 70.51 H new ATOM 0 HE1 TRP A 101 6.922 9.087 -6.238 1.00 62.51 H new ATOM 0 HE3 TRP A 101 9.159 4.525 -4.533 1.00 62.32 H new ATOM 0 HZ2 TRP A 101 5.549 6.813 -7.098 1.00 44.12 H new ATOM 0 HZ3 TRP A 101 7.404 3.236 -5.687 1.00 51.24 H new ATOM 0 HH2 TRP A 101 5.628 4.373 -6.950 1.00 2.41 H new ATOM 1385 N GLU A 102 11.324 7.498 -7.034 1.00 1.21 N ATOM 1386 CA GLU A 102 11.195 8.253 -8.261 1.00 54.12 C ATOM 1387 C GLU A 102 9.869 7.923 -8.939 1.00 24.24 C ATOM 1388 O GLU A 102 9.461 6.752 -8.983 1.00 1.34 O ATOM 1389 CB GLU A 102 12.365 7.925 -9.181 1.00 21.41 C ATOM 1390 CG GLU A 102 13.698 8.396 -8.641 1.00 2.43 C ATOM 1391 CD GLU A 102 14.856 8.001 -9.505 1.00 21.22 C ATOM 1392 OE1 GLU A 102 14.995 6.802 -9.814 1.00 14.55 O ATOM 1393 OE2 GLU A 102 15.651 8.884 -9.872 1.00 23.34 O ATOM 0 H GLU A 102 11.172 6.496 -7.146 1.00 1.21 H new ATOM 0 HA GLU A 102 11.209 9.320 -8.037 1.00 54.12 H new ATOM 0 HB2 GLU A 102 12.404 6.847 -9.338 1.00 21.41 H new ATOM 0 HB3 GLU A 102 12.192 8.383 -10.155 1.00 21.41 H new ATOM 0 HG2 GLU A 102 13.680 9.481 -8.542 1.00 2.43 H new ATOM 0 HG3 GLU A 102 13.843 7.987 -7.641 1.00 2.43 H new ATOM 1400 N PHE A 103 9.206 8.935 -9.476 1.00 51.42 N ATOM 1401 CA PHE A 103 7.922 8.739 -10.141 1.00 64.52 C ATOM 1402 C PHE A 103 8.124 8.387 -11.604 1.00 34.51 C ATOM 1403 O PHE A 103 8.593 9.212 -12.394 1.00 4.30 O ATOM 1404 CB PHE A 103 7.050 10.002 -10.064 1.00 2.43 C ATOM 1405 CG PHE A 103 6.478 10.326 -8.719 1.00 54.45 C ATOM 1406 CD1 PHE A 103 5.361 9.656 -8.256 1.00 63.52 C ATOM 1407 CD2 PHE A 103 7.037 11.312 -7.932 1.00 34.34 C ATOM 1408 CE1 PHE A 103 4.811 9.960 -7.030 1.00 54.42 C ATOM 1409 CE2 PHE A 103 6.490 11.629 -6.701 1.00 32.54 C ATOM 1410 CZ PHE A 103 5.375 10.948 -6.251 1.00 75.34 C ATOM 0 H PHE A 103 9.533 9.901 -9.466 1.00 51.42 H new ATOM 0 HA PHE A 103 7.419 7.921 -9.624 1.00 64.52 H new ATOM 0 HB2 PHE A 103 7.646 10.852 -10.397 1.00 2.43 H new ATOM 0 HB3 PHE A 103 6.227 9.894 -10.770 1.00 2.43 H new ATOM 0 HD1 PHE A 103 4.913 8.884 -8.864 1.00 63.52 H new ATOM 0 HD2 PHE A 103 7.911 11.842 -8.281 1.00 34.34 H new ATOM 0 HE1 PHE A 103 3.940 9.426 -6.680 1.00 54.42 H new ATOM 0 HE2 PHE A 103 6.933 12.405 -6.095 1.00 32.54 H new ATOM 0 HZ PHE A 103 4.946 11.189 -5.290 1.00 75.34 H new ATOM 1420 N GLN A 104 7.784 7.158 -11.952 1.00 33.25 N ATOM 1421 CA GLN A 104 7.844 6.696 -13.327 1.00 40.22 C ATOM 1422 C GLN A 104 6.750 7.358 -14.148 1.00 43.44 C ATOM 1423 O GLN A 104 6.981 7.826 -15.265 1.00 22.10 O ATOM 1424 CB GLN A 104 7.704 5.172 -13.363 1.00 72.32 C ATOM 1425 CG GLN A 104 7.774 4.556 -14.747 1.00 33.24 C ATOM 1426 CD GLN A 104 7.773 3.033 -14.727 1.00 32.32 C ATOM 1427 OE1 GLN A 104 8.338 2.393 -15.606 1.00 61.13 O ATOM 1428 NE2 GLN A 104 7.146 2.444 -13.735 1.00 13.42 N ATOM 0 H GLN A 104 7.459 6.453 -11.290 1.00 33.25 H new ATOM 0 HA GLN A 104 8.807 6.969 -13.760 1.00 40.22 H new ATOM 0 HB2 GLN A 104 8.490 4.735 -12.747 1.00 72.32 H new ATOM 0 HB3 GLN A 104 6.752 4.898 -12.907 1.00 72.32 H new ATOM 0 HG2 GLN A 104 6.926 4.906 -15.336 1.00 33.24 H new ATOM 0 HG3 GLN A 104 8.677 4.906 -15.248 1.00 33.24 H new ATOM 0 HE21 GLN A 104 6.685 3.005 -13.018 1.00 13.42 H new ATOM 0 HE22 GLN A 104 7.120 1.426 -13.681 1.00 13.42 H new