USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 423 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 75 CYS SG : rot -118:sc= -0.629 USER MOD Set 1.2: A 77 HIS : no HD1:sc= -5.07! C(o=-5.6!,f=-4.1!) USER MOD Set 1.3: A 94 CYS SG : rot -127:sc= 0.108 USER MOD Set 2.1: A 42 CYS SG : rot 20:sc= 1.24 USER MOD Set 2.2: A 45 CYS SG : rot -70:sc= -0.456! USER MOD Set 2.3: A 47 ASN : amide:sc= -0.401 K(o=-2.3,f=-3.1) USER MOD Set 2.4: A 53 CYS SG : rot 105:sc= 1.32 USER MOD Set 2.5: A 56 CYS SG : rot -104:sc= -3.6! USER MOD Set 2.6: A 68 CYS SG : rot 144:sc= 1.87 USER MOD Set 2.7: A 69 THR OG1 : rot -178:sc= -0.451 USER MOD Set 2.8: A 80 HIS : no HE2:sc= -0.74 K(o=-2.3,f=-8.6!) USER MOD Set 2.9: A 82 HIS : no HE2:sc= -0.0772 K(o=-2.3,f=-2.9) USER MOD Set 2.10: A 83 CYS SG : rot -170:sc= -1.03 USER MOD Single : A 41 ASN : amide:sc= 0 K(o=0,f=-2.1!) USER MOD Single : A 48 HIS : no HD1:sc= -0.0642 X(o=-0.064,f=-0.2) USER MOD Single : A 50 MET CE :methyl 163:sc= -0.0618 (180deg=-0.412) USER MOD Single : A 57 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 76 ASN : amide:sc= -0.225 X(o=-0.22,f=-0.61) USER MOD Single : A 85 SER OG : rot 94:sc= 1.25 USER MOD Single : A 89 LYS NZ :NH3+ 160:sc= -0.0471 (180deg=-0.363) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0 USER MOD Single : A 92 GLN : amide:sc= -0.121 K(o=-0.12,f=-0.75) USER MOD Single : A 98 ASN : amide:sc= -0.274 K(o=-0.27,f=-2.9!) USER MOD Single : A 104 GLN : amide:sc= -0.0992 X(o=-0.099,f=-0.077) USER MOD ----------------------------------------------------------------- ATOM 436 N ASP A 40 1.745 -5.256 -6.410 1.00 31.41 N ATOM 437 CA ASP A 40 0.384 -4.964 -6.854 1.00 41.41 C ATOM 438 C ASP A 40 -0.460 -4.497 -5.683 1.00 22.55 C ATOM 439 O ASP A 40 -1.654 -4.249 -5.822 1.00 24.34 O ATOM 440 CB ASP A 40 -0.289 -6.177 -7.489 1.00 2.10 C ATOM 441 CG ASP A 40 0.410 -6.696 -8.725 1.00 62.15 C ATOM 442 OD1 ASP A 40 0.623 -5.918 -9.671 1.00 1.31 O ATOM 443 OD2 ASP A 40 0.745 -7.901 -8.766 1.00 64.24 O ATOM 0 HA ASP A 40 0.459 -4.179 -7.607 1.00 41.41 H new ATOM 0 HB2 ASP A 40 -0.341 -6.978 -6.751 1.00 2.10 H new ATOM 0 HB3 ASP A 40 -1.315 -5.915 -7.748 1.00 2.10 H new ATOM 448 N ASN A 41 0.140 -4.440 -4.526 1.00 14.35 N ATOM 449 CA ASN A 41 -0.512 -3.892 -3.363 1.00 54.41 C ATOM 450 C ASN A 41 0.162 -2.609 -2.959 1.00 51.12 C ATOM 451 O ASN A 41 1.380 -2.474 -3.068 1.00 1.33 O ATOM 452 CB ASN A 41 -0.482 -4.874 -2.185 1.00 50.22 C ATOM 453 CG ASN A 41 -1.376 -6.082 -2.371 1.00 52.54 C ATOM 454 OD1 ASN A 41 -2.446 -5.998 -2.978 1.00 54.11 O ATOM 455 ND2 ASN A 41 -0.949 -7.215 -1.850 1.00 41.41 N ATOM 0 H ASN A 41 1.091 -4.770 -4.360 1.00 14.35 H new ATOM 0 HA ASN A 41 -1.553 -3.702 -3.623 1.00 54.41 H new ATOM 0 HB2 ASN A 41 0.543 -5.213 -2.033 1.00 50.22 H new ATOM 0 HB3 ASN A 41 -0.782 -4.348 -1.279 1.00 50.22 H new ATOM 0 HD21 ASN A 41 -1.510 -8.062 -1.942 1.00 41.41 H new ATOM 0 HD22 ASN A 41 -0.058 -7.245 -1.355 1.00 41.41 H new ATOM 462 N CYS A 42 -0.621 -1.669 -2.503 1.00 52.44 N ATOM 463 CA CYS A 42 -0.079 -0.489 -1.918 1.00 2.41 C ATOM 464 C CYS A 42 0.291 -0.862 -0.519 1.00 44.25 C ATOM 465 O CYS A 42 -0.579 -1.050 0.314 1.00 42.20 O ATOM 466 CB CYS A 42 -1.136 0.611 -1.875 1.00 11.05 C ATOM 467 SG CYS A 42 -0.519 2.260 -1.411 1.00 22.02 S ATOM 0 H CYS A 42 -1.640 -1.705 -2.529 1.00 52.44 H new ATOM 0 HA CYS A 42 0.773 -0.120 -2.489 1.00 2.41 H new ATOM 0 HB2 CYS A 42 -1.607 0.679 -2.856 1.00 11.05 H new ATOM 0 HB3 CYS A 42 -1.913 0.319 -1.168 1.00 11.05 H new ATOM 0 HG CYS A 42 0.766 2.312 -1.600 1.00 22.02 H new ATOM 472 N ALA A 43 1.558 -0.968 -0.255 1.00 60.41 N ATOM 473 CA ALA A 43 2.005 -1.460 1.033 1.00 1.32 C ATOM 474 C ALA A 43 1.836 -0.392 2.082 1.00 33.15 C ATOM 475 O ALA A 43 1.873 -0.659 3.274 1.00 43.30 O ATOM 476 CB ALA A 43 3.451 -1.908 0.950 1.00 4.13 C ATOM 0 H ALA A 43 2.306 -0.724 -0.905 1.00 60.41 H new ATOM 0 HA ALA A 43 1.396 -2.319 1.315 1.00 1.32 H new ATOM 0 HB1 ALA A 43 3.775 -2.275 1.924 1.00 4.13 H new ATOM 0 HB2 ALA A 43 3.543 -2.705 0.213 1.00 4.13 H new ATOM 0 HB3 ALA A 43 4.076 -1.066 0.654 1.00 4.13 H new ATOM 482 N ILE A 44 1.651 0.821 1.610 1.00 14.34 N ATOM 483 CA ILE A 44 1.552 1.971 2.458 1.00 24.42 C ATOM 484 C ILE A 44 0.237 1.954 3.237 1.00 12.21 C ATOM 485 O ILE A 44 0.200 2.263 4.426 1.00 21.31 O ATOM 486 CB ILE A 44 1.696 3.252 1.629 1.00 35.23 C ATOM 487 CG1 ILE A 44 3.005 3.171 0.837 1.00 32.31 C ATOM 488 CG2 ILE A 44 1.709 4.475 2.547 1.00 12.25 C ATOM 489 CD1 ILE A 44 3.251 4.333 -0.092 1.00 21.02 C ATOM 0 H ILE A 44 1.565 1.031 0.615 1.00 14.34 H new ATOM 0 HA ILE A 44 2.364 1.946 3.184 1.00 24.42 H new ATOM 0 HB ILE A 44 0.853 3.350 0.945 1.00 35.23 H new ATOM 0 HG12 ILE A 44 3.836 3.103 1.540 1.00 32.31 H new ATOM 0 HG13 ILE A 44 3.005 2.250 0.253 1.00 32.31 H new ATOM 0 HG21 ILE A 44 1.812 5.379 1.947 1.00 12.25 H new ATOM 0 HG22 ILE A 44 0.777 4.517 3.110 1.00 12.25 H new ATOM 0 HG23 ILE A 44 2.548 4.402 3.239 1.00 12.25 H new ATOM 0 HD11 ILE A 44 4.199 4.190 -0.610 1.00 21.02 H new ATOM 0 HD12 ILE A 44 2.444 4.392 -0.822 1.00 21.02 H new ATOM 0 HD13 ILE A 44 3.288 5.258 0.484 1.00 21.02 H new ATOM 501 N CYS A 45 -0.841 1.603 2.546 1.00 70.12 N ATOM 502 CA CYS A 45 -2.155 1.537 3.173 1.00 30.14 C ATOM 503 C CYS A 45 -2.633 0.091 3.305 1.00 22.52 C ATOM 504 O CYS A 45 -3.592 -0.181 4.032 1.00 3.22 O ATOM 505 CB CYS A 45 -3.157 2.324 2.346 1.00 73.01 C ATOM 506 SG CYS A 45 -3.382 1.670 0.672 1.00 23.10 S ATOM 0 H CYS A 45 -0.831 1.361 1.555 1.00 70.12 H new ATOM 0 HA CYS A 45 -2.075 1.967 4.171 1.00 30.14 H new ATOM 0 HB2 CYS A 45 -4.119 2.326 2.859 1.00 73.01 H new ATOM 0 HB3 CYS A 45 -2.828 3.361 2.281 1.00 73.01 H new ATOM 0 HG CYS A 45 -2.310 1.894 -0.029 1.00 23.10 H new ATOM 511 N ARG A 46 -1.990 -0.811 2.549 1.00 13.40 N ATOM 512 CA ARG A 46 -2.246 -2.264 2.565 1.00 52.45 C ATOM 513 C ARG A 46 -3.441 -2.604 1.667 1.00 72.44 C ATOM 514 O ARG A 46 -4.100 -3.638 1.816 1.00 12.01 O ATOM 515 CB ARG A 46 -2.456 -2.774 3.995 1.00 45.02 C ATOM 516 CG ARG A 46 -2.397 -4.274 4.142 1.00 13.12 C ATOM 517 CD ARG A 46 -0.980 -4.784 4.043 1.00 1.12 C ATOM 518 NE ARG A 46 -0.910 -6.237 4.171 1.00 52.34 N ATOM 519 CZ ARG A 46 0.110 -6.899 4.718 1.00 33.12 C ATOM 520 NH1 ARG A 46 1.128 -6.235 5.244 1.00 34.25 N ATOM 521 NH2 ARG A 46 0.104 -8.221 4.749 1.00 55.54 N ATOM 0 H ARG A 46 -1.257 -0.546 1.891 1.00 13.40 H new ATOM 0 HA ARG A 46 -1.368 -2.773 2.167 1.00 52.45 H new ATOM 0 HB2 ARG A 46 -1.699 -2.329 4.640 1.00 45.02 H new ATOM 0 HB3 ARG A 46 -3.425 -2.425 4.353 1.00 45.02 H new ATOM 0 HG2 ARG A 46 -2.823 -4.564 5.103 1.00 13.12 H new ATOM 0 HG3 ARG A 46 -3.008 -4.741 3.369 1.00 13.12 H new ATOM 0 HD2 ARG A 46 -0.553 -4.484 3.086 1.00 1.12 H new ATOM 0 HD3 ARG A 46 -0.373 -4.322 4.822 1.00 1.12 H new ATOM 0 HE ARG A 46 -1.696 -6.783 3.818 1.00 52.34 H new ATOM 0 HH11 ARG A 46 1.133 -5.215 5.231 1.00 34.25 H new ATOM 0 HH12 ARG A 46 1.907 -6.744 5.662 1.00 34.25 H new ATOM 0 HH21 ARG A 46 -0.682 -8.737 4.354 1.00 55.54 H new ATOM 0 HH22 ARG A 46 0.886 -8.725 5.168 1.00 55.54 H new ATOM 535 N ASN A 47 -3.697 -1.736 0.721 1.00 74.20 N ATOM 536 CA ASN A 47 -4.811 -1.898 -0.194 1.00 34.42 C ATOM 537 C ASN A 47 -4.324 -2.239 -1.580 1.00 62.31 C ATOM 538 O ASN A 47 -3.176 -1.988 -1.908 1.00 13.21 O ATOM 539 CB ASN A 47 -5.655 -0.642 -0.226 1.00 12.30 C ATOM 540 CG ASN A 47 -6.469 -0.450 1.032 1.00 54.24 C ATOM 541 OD1 ASN A 47 -7.592 -0.929 1.144 1.00 43.04 O ATOM 542 ND2 ASN A 47 -5.913 0.243 1.991 1.00 42.32 N ATOM 0 H ASN A 47 -3.142 -0.895 0.559 1.00 74.20 H new ATOM 0 HA ASN A 47 -5.426 -2.724 0.163 1.00 34.42 H new ATOM 0 HB2 ASN A 47 -5.006 0.222 -0.369 1.00 12.30 H new ATOM 0 HB3 ASN A 47 -6.326 -0.682 -1.084 1.00 12.30 H new ATOM 0 HD21 ASN A 47 -6.415 0.399 2.865 1.00 42.32 H new ATOM 0 HD22 ASN A 47 -4.977 0.628 1.865 1.00 42.32 H new ATOM 549 N HIS A 48 -5.192 -2.809 -2.387 1.00 64.12 N ATOM 550 CA HIS A 48 -4.818 -3.250 -3.727 1.00 2.44 C ATOM 551 C HIS A 48 -4.487 -2.059 -4.642 1.00 51.34 C ATOM 552 O HIS A 48 -5.035 -0.954 -4.486 1.00 61.04 O ATOM 553 CB HIS A 48 -5.930 -4.120 -4.345 1.00 52.32 C ATOM 554 CG HIS A 48 -5.568 -4.733 -5.670 1.00 21.20 C ATOM 555 ND1 HIS A 48 -6.297 -4.528 -6.824 1.00 25.31 N ATOM 556 CD2 HIS A 48 -4.552 -5.559 -6.017 1.00 53.42 C ATOM 557 CE1 HIS A 48 -5.741 -5.203 -7.820 1.00 63.34 C ATOM 558 NE2 HIS A 48 -4.684 -5.833 -7.355 1.00 62.02 N ATOM 0 H HIS A 48 -6.167 -2.982 -2.144 1.00 64.12 H new ATOM 0 HA HIS A 48 -3.916 -3.856 -3.635 1.00 2.44 H new ATOM 0 HB2 HIS A 48 -6.183 -4.917 -3.646 1.00 52.32 H new ATOM 0 HB3 HIS A 48 -6.825 -3.510 -4.472 1.00 52.32 H new ATOM 0 HD2 HIS A 48 -3.780 -5.933 -5.361 1.00 53.42 H new ATOM 0 HE1 HIS A 48 -6.095 -5.231 -8.840 1.00 63.34 H new ATOM 0 HE2 HIS A 48 -4.062 -6.429 -7.901 1.00 62.02 H new ATOM 566 N ILE A 49 -3.568 -2.295 -5.572 1.00 10.24 N ATOM 567 CA ILE A 49 -3.123 -1.295 -6.525 1.00 25.23 C ATOM 568 C ILE A 49 -4.281 -0.740 -7.352 1.00 34.44 C ATOM 569 O ILE A 49 -5.215 -1.468 -7.711 1.00 43.34 O ATOM 570 CB ILE A 49 -2.028 -1.851 -7.490 1.00 50.24 C ATOM 571 CG1 ILE A 49 -1.348 -0.713 -8.238 1.00 23.43 C ATOM 572 CG2 ILE A 49 -2.603 -2.867 -8.481 1.00 43.40 C ATOM 573 CD1 ILE A 49 -0.568 0.190 -7.322 1.00 3.12 C ATOM 0 H ILE A 49 -3.108 -3.199 -5.683 1.00 10.24 H new ATOM 0 HA ILE A 49 -2.693 -0.489 -5.931 1.00 25.23 H new ATOM 0 HB ILE A 49 -1.288 -2.368 -6.879 1.00 50.24 H new ATOM 0 HG12 ILE A 49 -0.679 -1.126 -8.992 1.00 23.43 H new ATOM 0 HG13 ILE A 49 -2.101 -0.128 -8.766 1.00 23.43 H new ATOM 0 HG21 ILE A 49 -1.808 -3.229 -9.133 1.00 43.40 H new ATOM 0 HG22 ILE A 49 -3.033 -3.706 -7.934 1.00 43.40 H new ATOM 0 HG23 ILE A 49 -3.377 -2.391 -9.082 1.00 43.40 H new ATOM 0 HD11 ILE A 49 -0.102 0.985 -7.905 1.00 3.12 H new ATOM 0 HD12 ILE A 49 -1.240 0.627 -6.583 1.00 3.12 H new ATOM 0 HD13 ILE A 49 0.204 -0.387 -6.813 1.00 3.12 H new ATOM 585 N MET A 50 -4.202 0.562 -7.628 1.00 12.21 N ATOM 586 CA MET A 50 -5.143 1.273 -8.488 1.00 30.14 C ATOM 587 C MET A 50 -6.596 1.011 -8.064 1.00 55.22 C ATOM 588 O MET A 50 -7.446 0.668 -8.871 1.00 11.43 O ATOM 589 CB MET A 50 -4.897 0.889 -9.966 1.00 31.23 C ATOM 590 CG MET A 50 -5.684 1.703 -10.987 1.00 72.42 C ATOM 591 SD MET A 50 -5.307 1.246 -12.690 1.00 70.45 S ATOM 592 CE MET A 50 -5.948 -0.428 -12.746 1.00 23.31 C ATOM 0 H MET A 50 -3.468 1.162 -7.252 1.00 12.21 H new ATOM 0 HA MET A 50 -4.975 2.345 -8.381 1.00 30.14 H new ATOM 0 HB2 MET A 50 -3.834 0.997 -10.181 1.00 31.23 H new ATOM 0 HB3 MET A 50 -5.144 -0.165 -10.097 1.00 31.23 H new ATOM 0 HG2 MET A 50 -6.751 1.568 -10.808 1.00 72.42 H new ATOM 0 HG3 MET A 50 -5.468 2.762 -10.844 1.00 72.42 H new ATOM 0 HE1 MET A 50 -6.068 -0.737 -13.784 1.00 23.31 H new ATOM 0 HE2 MET A 50 -5.252 -1.101 -12.245 1.00 23.31 H new ATOM 0 HE3 MET A 50 -6.914 -0.465 -12.243 1.00 23.31 H new ATOM 602 N ASP A 51 -6.849 1.166 -6.777 1.00 40.33 N ATOM 603 CA ASP A 51 -8.183 1.013 -6.211 1.00 33.54 C ATOM 604 C ASP A 51 -8.339 2.032 -5.069 1.00 40.42 C ATOM 605 O ASP A 51 -7.494 2.931 -4.930 1.00 74.54 O ATOM 606 CB ASP A 51 -8.378 -0.437 -5.706 1.00 13.51 C ATOM 607 CG ASP A 51 -9.824 -0.775 -5.375 1.00 71.45 C ATOM 608 OD1 ASP A 51 -10.623 -0.988 -6.306 1.00 13.03 O ATOM 609 OD2 ASP A 51 -10.171 -0.823 -4.184 1.00 72.30 O ATOM 0 H ASP A 51 -6.134 1.403 -6.089 1.00 40.33 H new ATOM 0 HA ASP A 51 -8.947 1.201 -6.966 1.00 33.54 H new ATOM 0 HB2 ASP A 51 -8.016 -1.130 -6.466 1.00 13.51 H new ATOM 0 HB3 ASP A 51 -7.765 -0.589 -4.818 1.00 13.51 H new ATOM 614 N LEU A 52 -9.385 1.919 -4.285 1.00 54.23 N ATOM 615 CA LEU A 52 -9.625 2.797 -3.143 1.00 61.34 C ATOM 616 C LEU A 52 -8.643 2.508 -2.009 1.00 5.14 C ATOM 617 O LEU A 52 -8.265 1.357 -1.787 1.00 1.31 O ATOM 618 CB LEU A 52 -11.059 2.604 -2.662 1.00 64.13 C ATOM 619 CG LEU A 52 -12.138 3.145 -3.598 1.00 53.21 C ATOM 620 CD1 LEU A 52 -13.505 2.635 -3.191 1.00 71.40 C ATOM 621 CD2 LEU A 52 -12.119 4.665 -3.557 1.00 2.24 C ATOM 0 H LEU A 52 -10.107 1.210 -4.416 1.00 54.23 H new ATOM 0 HA LEU A 52 -9.475 3.831 -3.454 1.00 61.34 H new ATOM 0 HB2 LEU A 52 -11.234 1.539 -2.510 1.00 64.13 H new ATOM 0 HB3 LEU A 52 -11.168 3.087 -1.691 1.00 64.13 H new ATOM 0 HG LEU A 52 -11.933 2.801 -4.612 1.00 53.21 H new ATOM 0 HD11 LEU A 52 -14.259 3.032 -3.871 1.00 71.40 H new ATOM 0 HD12 LEU A 52 -13.515 1.546 -3.235 1.00 71.40 H new ATOM 0 HD13 LEU A 52 -13.726 2.959 -2.174 1.00 71.40 H new ATOM 0 HD21 LEU A 52 -12.887 5.057 -4.224 1.00 2.24 H new ATOM 0 HD22 LEU A 52 -12.314 5.004 -2.540 1.00 2.24 H new ATOM 0 HD23 LEU A 52 -11.142 5.025 -3.878 1.00 2.24 H new ATOM 633 N CYS A 53 -8.214 3.552 -1.311 1.00 61.32 N ATOM 634 CA CYS A 53 -7.310 3.396 -0.178 1.00 63.12 C ATOM 635 C CYS A 53 -8.093 2.950 1.066 1.00 44.33 C ATOM 636 O CYS A 53 -9.299 2.695 0.991 1.00 13.54 O ATOM 637 CB CYS A 53 -6.600 4.721 0.126 1.00 54.21 C ATOM 638 SG CYS A 53 -5.791 5.519 -1.299 1.00 31.23 S ATOM 0 H CYS A 53 -8.478 4.517 -1.510 1.00 61.32 H new ATOM 0 HA CYS A 53 -6.569 2.639 -0.435 1.00 63.12 H new ATOM 0 HB2 CYS A 53 -7.328 5.416 0.545 1.00 54.21 H new ATOM 0 HB3 CYS A 53 -5.849 4.543 0.896 1.00 54.21 H new ATOM 0 HG CYS A 53 -6.507 6.530 -1.694 1.00 31.23 H new ATOM 643 N ILE A 54 -7.385 2.896 2.196 1.00 52.22 N ATOM 644 CA ILE A 54 -7.929 2.503 3.507 1.00 13.23 C ATOM 645 C ILE A 54 -9.259 3.153 3.825 1.00 42.13 C ATOM 646 O ILE A 54 -10.321 2.575 3.600 1.00 53.34 O ATOM 647 CB ILE A 54 -6.933 2.850 4.641 1.00 51.44 C ATOM 648 CG1 ILE A 54 -6.138 4.134 4.307 1.00 70.13 C ATOM 649 CG2 ILE A 54 -6.027 1.687 4.963 1.00 31.44 C ATOM 650 CD1 ILE A 54 -5.125 4.532 5.349 1.00 23.13 C ATOM 0 H ILE A 54 -6.393 3.129 2.231 1.00 52.22 H new ATOM 0 HA ILE A 54 -8.086 1.426 3.446 1.00 13.23 H new ATOM 0 HB ILE A 54 -7.511 3.052 5.543 1.00 51.44 H new ATOM 0 HG12 ILE A 54 -5.625 3.991 3.356 1.00 70.13 H new ATOM 0 HG13 ILE A 54 -6.841 4.956 4.170 1.00 70.13 H new ATOM 0 HG21 ILE A 54 -5.343 1.969 5.763 1.00 31.44 H new ATOM 0 HG22 ILE A 54 -6.628 0.836 5.283 1.00 31.44 H new ATOM 0 HG23 ILE A 54 -5.455 1.415 4.076 1.00 31.44 H new ATOM 0 HD11 ILE A 54 -4.615 5.442 5.032 1.00 23.13 H new ATOM 0 HD12 ILE A 54 -5.630 4.711 6.298 1.00 23.13 H new ATOM 0 HD13 ILE A 54 -4.395 3.731 5.472 1.00 23.13 H new ATOM 662 N GLU A 55 -9.190 4.342 4.358 1.00 60.10 N ATOM 663 CA GLU A 55 -10.344 5.083 4.744 1.00 34.42 C ATOM 664 C GLU A 55 -11.081 5.568 3.532 1.00 55.14 C ATOM 665 O GLU A 55 -12.265 5.760 3.586 1.00 64.13 O ATOM 666 CB GLU A 55 -9.947 6.267 5.587 1.00 0.24 C ATOM 667 CG GLU A 55 -9.153 5.896 6.821 1.00 64.12 C ATOM 668 CD GLU A 55 -8.867 7.096 7.687 1.00 14.54 C ATOM 669 OE1 GLU A 55 -9.623 8.091 7.596 1.00 61.42 O ATOM 670 OE2 GLU A 55 -7.896 7.058 8.474 1.00 54.14 O ATOM 0 H GLU A 55 -8.310 4.826 4.537 1.00 60.10 H new ATOM 0 HA GLU A 55 -10.993 4.426 5.324 1.00 34.42 H new ATOM 0 HB2 GLU A 55 -9.357 6.953 4.979 1.00 0.24 H new ATOM 0 HB3 GLU A 55 -10.846 6.803 5.892 1.00 0.24 H new ATOM 0 HG2 GLU A 55 -9.705 5.155 7.399 1.00 64.12 H new ATOM 0 HG3 GLU A 55 -8.213 5.432 6.522 1.00 64.12 H new ATOM 677 N CYS A 56 -10.360 5.739 2.426 1.00 70.21 N ATOM 678 CA CYS A 56 -10.917 6.402 1.234 1.00 55.55 C ATOM 679 C CYS A 56 -12.193 5.725 0.720 1.00 43.14 C ATOM 680 O CYS A 56 -13.139 6.401 0.317 1.00 2.25 O ATOM 681 CB CYS A 56 -9.875 6.453 0.125 1.00 44.53 C ATOM 682 SG CYS A 56 -8.387 7.407 0.553 1.00 65.31 S ATOM 0 H CYS A 56 -9.393 5.432 2.324 1.00 70.21 H new ATOM 0 HA CYS A 56 -11.188 7.414 1.534 1.00 55.55 H new ATOM 0 HB2 CYS A 56 -9.581 5.435 -0.130 1.00 44.53 H new ATOM 0 HB3 CYS A 56 -10.329 6.887 -0.766 1.00 44.53 H new ATOM 0 HG CYS A 56 -8.428 8.563 -0.039 1.00 65.31 H new ATOM 687 N GLN A 57 -12.221 4.404 0.744 1.00 23.11 N ATOM 688 CA GLN A 57 -13.431 3.680 0.373 1.00 52.25 C ATOM 689 C GLN A 57 -14.606 4.001 1.309 1.00 54.21 C ATOM 690 O GLN A 57 -15.724 4.237 0.848 1.00 34.54 O ATOM 691 CB GLN A 57 -13.179 2.174 0.288 1.00 12.13 C ATOM 692 CG GLN A 57 -12.542 1.569 1.522 1.00 64.52 C ATOM 693 CD GLN A 57 -12.348 0.075 1.402 1.00 73.12 C ATOM 694 OE1 GLN A 57 -13.126 -0.626 0.739 1.00 62.12 O ATOM 695 NE2 GLN A 57 -11.304 -0.421 2.023 1.00 54.31 N ATOM 0 H GLN A 57 -11.433 3.814 1.012 1.00 23.11 H new ATOM 0 HA GLN A 57 -13.714 4.024 -0.622 1.00 52.25 H new ATOM 0 HB2 GLN A 57 -14.128 1.670 0.101 1.00 12.13 H new ATOM 0 HB3 GLN A 57 -12.538 1.974 -0.570 1.00 12.13 H new ATOM 0 HG2 GLN A 57 -11.577 2.044 1.698 1.00 64.52 H new ATOM 0 HG3 GLN A 57 -13.166 1.782 2.390 1.00 64.52 H new ATOM 0 HE21 GLN A 57 -10.690 0.193 2.558 1.00 54.31 H new ATOM 0 HE22 GLN A 57 -11.107 -1.420 1.971 1.00 54.31 H new ATOM 816 N GLU A 67 -10.075 3.934 -8.780 1.00 2.32 N ATOM 817 CA GLU A 67 -8.830 4.125 -8.137 1.00 44.13 C ATOM 818 C GLU A 67 -8.948 5.407 -7.359 1.00 32.12 C ATOM 819 O GLU A 67 -9.527 6.368 -7.853 1.00 41.25 O ATOM 820 CB GLU A 67 -7.704 4.269 -9.165 1.00 40.15 C ATOM 821 CG GLU A 67 -7.903 5.416 -10.145 1.00 3.23 C ATOM 822 CD GLU A 67 -6.695 5.670 -10.996 1.00 5.12 C ATOM 823 OE1 GLU A 67 -6.427 4.874 -11.901 1.00 1.31 O ATOM 824 OE2 GLU A 67 -6.002 6.682 -10.756 1.00 45.40 O ATOM 0 HA GLU A 67 -8.595 3.274 -7.498 1.00 44.13 H new ATOM 0 HB2 GLU A 67 -6.761 4.415 -8.638 1.00 40.15 H new ATOM 0 HB3 GLU A 67 -7.616 3.338 -9.725 1.00 40.15 H new ATOM 0 HG2 GLU A 67 -8.755 5.195 -10.788 1.00 3.23 H new ATOM 0 HG3 GLU A 67 -8.149 6.322 -9.591 1.00 3.23 H new ATOM 831 N CYS A 68 -8.484 5.414 -6.146 1.00 72.24 N ATOM 832 CA CYS A 68 -8.341 6.662 -5.439 1.00 45.14 C ATOM 833 C CYS A 68 -7.343 7.522 -6.226 1.00 61.34 C ATOM 834 O CYS A 68 -7.741 8.382 -7.018 1.00 0.40 O ATOM 835 CB CYS A 68 -7.868 6.406 -3.992 1.00 50.14 C ATOM 836 SG CYS A 68 -7.611 7.905 -2.977 1.00 70.34 S ATOM 0 H CYS A 68 -8.200 4.584 -5.626 1.00 72.24 H new ATOM 0 HA CYS A 68 -9.294 7.186 -5.366 1.00 45.14 H new ATOM 0 HB2 CYS A 68 -8.602 5.772 -3.494 1.00 50.14 H new ATOM 0 HB3 CYS A 68 -6.934 5.846 -4.026 1.00 50.14 H new ATOM 0 HG CYS A 68 -7.970 7.666 -1.751 1.00 70.34 H new ATOM 841 N THR A 69 -6.067 7.263 -6.027 1.00 63.32 N ATOM 842 CA THR A 69 -5.009 7.786 -6.874 1.00 43.21 C ATOM 843 C THR A 69 -3.893 6.744 -6.939 1.00 44.44 C ATOM 844 O THR A 69 -3.698 5.989 -5.977 1.00 3.10 O ATOM 845 CB THR A 69 -4.443 9.115 -6.329 1.00 14.44 C ATOM 846 OG1 THR A 69 -4.085 8.955 -4.955 1.00 20.43 O ATOM 847 CG2 THR A 69 -5.439 10.257 -6.463 1.00 73.35 C ATOM 0 H THR A 69 -5.729 6.677 -5.264 1.00 63.32 H new ATOM 0 HA THR A 69 -5.418 7.987 -7.864 1.00 43.21 H new ATOM 0 HB THR A 69 -3.564 9.368 -6.922 1.00 14.44 H new ATOM 0 HG1 THR A 69 -3.754 9.807 -4.602 1.00 20.43 H new ATOM 0 HG21 THR A 69 -4.999 11.172 -6.067 1.00 73.35 H new ATOM 0 HG22 THR A 69 -5.689 10.400 -7.514 1.00 73.35 H new ATOM 0 HG23 THR A 69 -6.344 10.018 -5.904 1.00 73.35 H new ATOM 855 N VAL A 70 -3.164 6.680 -8.030 1.00 44.43 N ATOM 856 CA VAL A 70 -2.101 5.692 -8.159 1.00 22.34 C ATOM 857 C VAL A 70 -0.887 6.271 -8.887 1.00 41.12 C ATOM 858 O VAL A 70 -1.027 7.065 -9.815 1.00 10.03 O ATOM 859 CB VAL A 70 -2.603 4.397 -8.860 1.00 14.03 C ATOM 860 CG1 VAL A 70 -3.014 4.661 -10.296 1.00 62.10 C ATOM 861 CG2 VAL A 70 -1.572 3.292 -8.780 1.00 2.11 C ATOM 0 H VAL A 70 -3.281 7.292 -8.838 1.00 44.43 H new ATOM 0 HA VAL A 70 -1.790 5.422 -7.150 1.00 22.34 H new ATOM 0 HB VAL A 70 -3.491 4.062 -8.323 1.00 14.03 H new ATOM 0 HG11 VAL A 70 -3.359 3.733 -10.752 1.00 62.10 H new ATOM 0 HG12 VAL A 70 -3.819 5.396 -10.315 1.00 62.10 H new ATOM 0 HG13 VAL A 70 -2.160 5.044 -10.854 1.00 62.10 H new ATOM 0 HG21 VAL A 70 -1.954 2.401 -9.279 1.00 2.11 H new ATOM 0 HG22 VAL A 70 -0.653 3.616 -9.268 1.00 2.11 H new ATOM 0 HG23 VAL A 70 -1.366 3.062 -7.735 1.00 2.11 H new ATOM 871 N ALA A 71 0.292 5.893 -8.437 1.00 42.23 N ATOM 872 CA ALA A 71 1.520 6.345 -9.044 1.00 74.24 C ATOM 873 C ALA A 71 2.467 5.186 -9.239 1.00 43.12 C ATOM 874 O ALA A 71 2.557 4.286 -8.389 1.00 4.24 O ATOM 875 CB ALA A 71 2.166 7.417 -8.189 1.00 43.24 C ATOM 0 H ALA A 71 0.422 5.266 -7.643 1.00 42.23 H new ATOM 0 HA ALA A 71 1.289 6.772 -10.020 1.00 74.24 H new ATOM 0 HB1 ALA A 71 3.092 7.749 -8.659 1.00 43.24 H new ATOM 0 HB2 ALA A 71 1.486 8.263 -8.091 1.00 43.24 H new ATOM 0 HB3 ALA A 71 2.386 7.011 -7.201 1.00 43.24 H new ATOM 881 N TRP A 72 3.165 5.197 -10.345 1.00 34.34 N ATOM 882 CA TRP A 72 4.103 4.165 -10.644 1.00 11.12 C ATOM 883 C TRP A 72 5.500 4.667 -10.339 1.00 73.13 C ATOM 884 O TRP A 72 5.825 5.831 -10.586 1.00 30.52 O ATOM 885 CB TRP A 72 4.036 3.792 -12.116 1.00 12.32 C ATOM 886 CG TRP A 72 2.646 3.581 -12.673 1.00 21.25 C ATOM 887 CD1 TRP A 72 2.120 4.164 -13.788 1.00 21.54 C ATOM 888 CD2 TRP A 72 1.611 2.749 -12.139 1.00 43.33 C ATOM 889 NE1 TRP A 72 0.835 3.734 -13.986 1.00 15.34 N ATOM 890 CE2 TRP A 72 0.496 2.866 -12.990 1.00 32.31 C ATOM 891 CE3 TRP A 72 1.521 1.922 -11.036 1.00 14.23 C ATOM 892 CZ2 TRP A 72 -0.693 2.177 -12.760 1.00 32.30 C ATOM 893 CZ3 TRP A 72 0.343 1.236 -10.809 1.00 53.02 C ATOM 894 CH2 TRP A 72 -0.748 1.367 -11.668 1.00 64.54 C ATOM 0 H TRP A 72 3.094 5.923 -11.058 1.00 34.34 H new ATOM 0 HA TRP A 72 3.865 3.289 -10.041 1.00 11.12 H new ATOM 0 HB2 TRP A 72 4.525 4.576 -12.694 1.00 12.32 H new ATOM 0 HB3 TRP A 72 4.612 2.879 -12.268 1.00 12.32 H new ATOM 0 HD1 TRP A 72 2.642 4.864 -14.423 1.00 21.54 H new ATOM 0 HE1 TRP A 72 0.228 4.018 -14.755 1.00 15.34 H new ATOM 0 HE3 TRP A 72 2.358 1.813 -10.362 1.00 14.23 H new ATOM 0 HZ2 TRP A 72 -1.539 2.282 -13.423 1.00 32.30 H new ATOM 0 HZ3 TRP A 72 0.266 0.586 -9.950 1.00 53.02 H new ATOM 0 HH2 TRP A 72 -1.653 0.815 -11.463 1.00 64.54 H new ATOM 905 N GLY A 73 6.306 3.807 -9.798 1.00 31.13 N ATOM 906 CA GLY A 73 7.659 4.137 -9.480 1.00 21.35 C ATOM 907 C GLY A 73 8.613 3.610 -10.513 1.00 45.02 C ATOM 908 O GLY A 73 8.481 2.462 -10.944 1.00 74.01 O ATOM 0 H GLY A 73 6.041 2.850 -9.563 1.00 31.13 H new ATOM 0 HA2 GLY A 73 7.763 5.220 -9.407 1.00 21.35 H new ATOM 0 HA3 GLY A 73 7.915 3.725 -8.504 1.00 21.35 H new ATOM 912 N VAL A 74 9.599 4.423 -10.884 1.00 25.05 N ATOM 913 CA VAL A 74 10.612 4.039 -11.880 1.00 63.34 C ATOM 914 C VAL A 74 11.411 2.838 -11.355 1.00 52.21 C ATOM 915 O VAL A 74 11.993 2.061 -12.110 1.00 21.00 O ATOM 916 CB VAL A 74 11.585 5.216 -12.188 1.00 31.43 C ATOM 917 CG1 VAL A 74 12.616 4.821 -13.235 1.00 24.03 C ATOM 918 CG2 VAL A 74 10.822 6.440 -12.647 1.00 41.11 C ATOM 0 H VAL A 74 9.723 5.363 -10.509 1.00 25.05 H new ATOM 0 HA VAL A 74 10.098 3.775 -12.804 1.00 63.34 H new ATOM 0 HB VAL A 74 12.110 5.456 -11.264 1.00 31.43 H new ATOM 0 HG11 VAL A 74 13.280 5.664 -13.428 1.00 24.03 H new ATOM 0 HG12 VAL A 74 13.199 3.975 -12.870 1.00 24.03 H new ATOM 0 HG13 VAL A 74 12.108 4.541 -14.158 1.00 24.03 H new ATOM 0 HG21 VAL A 74 11.523 7.248 -12.856 1.00 41.11 H new ATOM 0 HG22 VAL A 74 10.262 6.202 -13.552 1.00 41.11 H new ATOM 0 HG23 VAL A 74 10.131 6.752 -11.864 1.00 41.11 H new ATOM 928 N CYS A 75 11.383 2.687 -10.048 1.00 63.22 N ATOM 929 CA CYS A 75 12.065 1.620 -9.351 1.00 21.34 C ATOM 930 C CYS A 75 11.277 0.288 -9.481 1.00 65.15 C ATOM 931 O CYS A 75 11.525 -0.671 -8.742 1.00 14.31 O ATOM 932 CB CYS A 75 12.214 2.031 -7.877 1.00 64.03 C ATOM 933 SG CYS A 75 13.220 0.919 -6.851 1.00 72.11 S ATOM 0 H CYS A 75 10.874 3.317 -9.428 1.00 63.22 H new ATOM 0 HA CYS A 75 13.049 1.455 -9.789 1.00 21.34 H new ATOM 0 HB2 CYS A 75 12.653 3.028 -7.839 1.00 64.03 H new ATOM 0 HB3 CYS A 75 11.220 2.103 -7.436 1.00 64.03 H new ATOM 0 HG CYS A 75 12.485 0.421 -5.902 1.00 72.11 H new ATOM 938 N ASN A 76 10.342 0.242 -10.443 1.00 41.24 N ATOM 939 CA ASN A 76 9.509 -0.936 -10.712 1.00 74.42 C ATOM 940 C ASN A 76 8.633 -1.222 -9.498 1.00 4.04 C ATOM 941 O ASN A 76 8.407 -2.355 -9.086 1.00 13.20 O ATOM 942 CB ASN A 76 10.379 -2.146 -11.119 1.00 21.14 C ATOM 943 CG ASN A 76 9.578 -3.356 -11.595 1.00 32.23 C ATOM 944 OD1 ASN A 76 9.261 -4.254 -10.818 1.00 74.23 O ATOM 945 ND2 ASN A 76 9.239 -3.385 -12.866 1.00 2.35 N ATOM 0 H ASN A 76 10.143 1.029 -11.060 1.00 41.24 H new ATOM 0 HA ASN A 76 8.852 -0.737 -11.559 1.00 74.42 H new ATOM 0 HB2 ASN A 76 11.061 -1.840 -11.913 1.00 21.14 H new ATOM 0 HB3 ASN A 76 10.993 -2.442 -10.268 1.00 21.14 H new ATOM 0 HD21 ASN A 76 8.698 -4.168 -13.232 1.00 2.35 H new ATOM 0 HD22 ASN A 76 9.517 -2.624 -13.486 1.00 2.35 H new ATOM 952 N HIS A 77 8.136 -0.153 -8.934 1.00 64.40 N ATOM 953 CA HIS A 77 7.245 -0.220 -7.810 1.00 52.22 C ATOM 954 C HIS A 77 5.945 0.468 -8.127 1.00 72.20 C ATOM 955 O HIS A 77 5.884 1.287 -9.035 1.00 51.23 O ATOM 956 CB HIS A 77 7.873 0.359 -6.546 1.00 64.10 C ATOM 957 CG HIS A 77 8.643 -0.633 -5.731 1.00 33.23 C ATOM 958 ND1 HIS A 77 9.829 -0.338 -5.067 1.00 31.30 N ATOM 959 CD2 HIS A 77 8.346 -1.915 -5.407 1.00 15.01 C ATOM 960 CE1 HIS A 77 10.195 -1.413 -4.373 1.00 51.34 C ATOM 961 NE2 HIS A 77 9.322 -2.361 -4.568 1.00 51.11 N ATOM 0 H HIS A 77 8.341 0.796 -9.246 1.00 64.40 H new ATOM 0 HA HIS A 77 7.045 -1.273 -7.613 1.00 52.22 H new ATOM 0 HB2 HIS A 77 8.538 1.176 -6.826 1.00 64.10 H new ATOM 0 HB3 HIS A 77 7.085 0.787 -5.926 1.00 64.10 H new ATOM 0 HD2 HIS A 77 7.492 -2.480 -5.751 1.00 15.01 H new ATOM 0 HE1 HIS A 77 11.073 -1.488 -3.749 1.00 51.34 H new ATOM 0 HE2 HIS A 77 9.363 -3.293 -4.156 1.00 51.11 H new ATOM 969 N ALA A 78 4.910 0.120 -7.411 1.00 64.45 N ATOM 970 CA ALA A 78 3.615 0.719 -7.618 1.00 43.22 C ATOM 971 C ALA A 78 2.936 0.942 -6.287 1.00 33.12 C ATOM 972 O ALA A 78 2.871 0.038 -5.461 1.00 75.23 O ATOM 973 CB ALA A 78 2.772 -0.175 -8.503 1.00 73.55 C ATOM 0 H ALA A 78 4.938 -0.582 -6.672 1.00 64.45 H new ATOM 0 HA ALA A 78 3.736 1.683 -8.112 1.00 43.22 H new ATOM 0 HB1 ALA A 78 1.794 0.282 -8.656 1.00 73.55 H new ATOM 0 HB2 ALA A 78 3.267 -0.305 -9.466 1.00 73.55 H new ATOM 0 HB3 ALA A 78 2.647 -1.147 -8.025 1.00 73.55 H new ATOM 979 N PHE A 79 2.464 2.151 -6.072 1.00 71.43 N ATOM 980 CA PHE A 79 1.776 2.508 -4.845 1.00 11.44 C ATOM 981 C PHE A 79 0.646 3.456 -5.163 1.00 24.45 C ATOM 982 O PHE A 79 0.520 3.921 -6.297 1.00 52.40 O ATOM 983 CB PHE A 79 2.735 3.176 -3.842 1.00 72.32 C ATOM 984 CG PHE A 79 3.897 2.308 -3.426 1.00 61.01 C ATOM 985 CD1 PHE A 79 3.765 1.344 -2.429 1.00 61.25 C ATOM 986 CD2 PHE A 79 5.124 2.445 -4.051 1.00 74.31 C ATOM 987 CE1 PHE A 79 4.844 0.545 -2.074 1.00 75.24 C ATOM 988 CE2 PHE A 79 6.193 1.651 -3.702 1.00 60.30 C ATOM 989 CZ PHE A 79 6.055 0.705 -2.715 1.00 60.54 C ATOM 0 H PHE A 79 2.545 2.916 -6.742 1.00 71.43 H new ATOM 0 HA PHE A 79 1.387 1.596 -4.392 1.00 11.44 H new ATOM 0 HB2 PHE A 79 3.122 4.095 -4.283 1.00 72.32 H new ATOM 0 HB3 PHE A 79 2.172 3.461 -2.953 1.00 72.32 H new ATOM 0 HD1 PHE A 79 2.816 1.217 -1.928 1.00 61.25 H new ATOM 0 HD2 PHE A 79 5.245 3.188 -4.826 1.00 74.31 H new ATOM 0 HE1 PHE A 79 4.735 -0.199 -1.299 1.00 75.24 H new ATOM 0 HE2 PHE A 79 7.141 1.772 -4.205 1.00 60.30 H new ATOM 0 HZ PHE A 79 6.896 0.086 -2.441 1.00 60.54 H new ATOM 999 N HIS A 80 -0.187 3.746 -4.193 1.00 61.22 N ATOM 1000 CA HIS A 80 -1.183 4.752 -4.389 1.00 72.43 C ATOM 1001 C HIS A 80 -0.501 6.070 -4.363 1.00 55.41 C ATOM 1002 O HIS A 80 0.379 6.276 -3.542 1.00 71.34 O ATOM 1003 CB HIS A 80 -2.219 4.741 -3.279 1.00 32.45 C ATOM 1004 CG HIS A 80 -3.316 3.744 -3.425 1.00 75.22 C ATOM 1005 ND1 HIS A 80 -3.787 2.999 -2.371 1.00 32.32 N ATOM 1006 CD2 HIS A 80 -4.091 3.422 -4.483 1.00 65.44 C ATOM 1007 CE1 HIS A 80 -4.813 2.267 -2.780 1.00 2.11 C ATOM 1008 NE2 HIS A 80 -5.014 2.508 -4.053 1.00 64.41 N ATOM 0 H HIS A 80 -0.190 3.302 -3.274 1.00 61.22 H new ATOM 0 HA HIS A 80 -1.690 4.563 -5.335 1.00 72.43 H new ATOM 0 HB2 HIS A 80 -1.709 4.556 -2.334 1.00 32.45 H new ATOM 0 HB3 HIS A 80 -2.663 5.734 -3.212 1.00 32.45 H new ATOM 0 HD1 HIS A 80 -3.407 3.008 -1.424 1.00 32.32 H new ATOM 0 HD2 HIS A 80 -3.999 3.814 -5.485 1.00 65.44 H new ATOM 0 HE1 HIS A 80 -5.387 1.587 -2.168 1.00 2.11 H new ATOM 1016 N PHE A 81 -0.896 6.960 -5.238 1.00 1.11 N ATOM 1017 CA PHE A 81 -0.327 8.283 -5.258 1.00 72.31 C ATOM 1018 C PHE A 81 -0.584 8.953 -3.923 1.00 53.41 C ATOM 1019 O PHE A 81 0.294 9.570 -3.359 1.00 11.12 O ATOM 1020 CB PHE A 81 -0.866 9.104 -6.423 1.00 4.44 C ATOM 1021 CG PHE A 81 -0.334 10.511 -6.483 1.00 30.12 C ATOM 1022 CD1 PHE A 81 0.982 10.757 -6.846 1.00 41.20 C ATOM 1023 CD2 PHE A 81 -1.152 11.584 -6.183 1.00 1.45 C ATOM 1024 CE1 PHE A 81 1.469 12.047 -6.906 1.00 75.40 C ATOM 1025 CE2 PHE A 81 -0.669 12.876 -6.243 1.00 25.35 C ATOM 1026 CZ PHE A 81 0.643 13.108 -6.605 1.00 14.02 C ATOM 0 H PHE A 81 -1.610 6.792 -5.947 1.00 1.11 H new ATOM 0 HA PHE A 81 0.750 8.210 -5.411 1.00 72.31 H new ATOM 0 HB2 PHE A 81 -0.622 8.595 -7.355 1.00 4.44 H new ATOM 0 HB3 PHE A 81 -1.953 9.141 -6.355 1.00 4.44 H new ATOM 0 HD1 PHE A 81 1.633 9.929 -7.085 1.00 41.20 H new ATOM 0 HD2 PHE A 81 -2.179 11.410 -5.899 1.00 1.45 H new ATOM 0 HE1 PHE A 81 2.496 12.225 -7.189 1.00 75.40 H new ATOM 0 HE2 PHE A 81 -1.318 13.706 -6.007 1.00 25.35 H new ATOM 0 HZ PHE A 81 1.021 14.119 -6.652 1.00 14.02 H new ATOM 1036 N HIS A 82 -1.789 8.783 -3.414 1.00 31.32 N ATOM 1037 CA HIS A 82 -2.191 9.347 -2.131 1.00 22.30 C ATOM 1038 C HIS A 82 -1.270 8.848 -1.018 1.00 51.24 C ATOM 1039 O HIS A 82 -0.746 9.631 -0.227 1.00 61.45 O ATOM 1040 CB HIS A 82 -3.641 8.909 -1.837 1.00 60.34 C ATOM 1041 CG HIS A 82 -4.231 9.433 -0.558 1.00 12.31 C ATOM 1042 ND1 HIS A 82 -5.402 8.929 -0.009 1.00 21.31 N ATOM 1043 CD2 HIS A 82 -3.818 10.417 0.279 1.00 30.00 C ATOM 1044 CE1 HIS A 82 -5.673 9.598 1.113 1.00 2.43 C ATOM 1045 NE2 HIS A 82 -4.730 10.496 1.301 1.00 22.11 N ATOM 0 H HIS A 82 -2.523 8.248 -3.878 1.00 31.32 H new ATOM 0 HA HIS A 82 -2.124 10.434 -2.173 1.00 22.30 H new ATOM 0 HB2 HIS A 82 -4.273 9.229 -2.665 1.00 60.34 H new ATOM 0 HB3 HIS A 82 -3.675 7.820 -1.812 1.00 60.34 H new ATOM 0 HD1 HIS A 82 -5.963 8.172 -0.399 1.00 21.31 H new ATOM 0 HD2 HIS A 82 -2.934 11.026 0.162 1.00 30.00 H new ATOM 0 HE1 HIS A 82 -6.523 9.431 1.758 1.00 2.43 H new ATOM 1053 N CYS A 83 -1.074 7.554 -0.985 1.00 54.45 N ATOM 1054 CA CYS A 83 -0.280 6.929 0.034 1.00 22.11 C ATOM 1055 C CYS A 83 1.196 7.247 -0.141 1.00 0.32 C ATOM 1056 O CYS A 83 1.890 7.546 0.825 1.00 42.00 O ATOM 1057 CB CYS A 83 -0.522 5.437 0.010 1.00 62.41 C ATOM 1058 SG CYS A 83 -2.279 4.990 0.163 1.00 71.22 S ATOM 0 H CYS A 83 -1.464 6.905 -1.668 1.00 54.45 H new ATOM 0 HA CYS A 83 -0.578 7.324 1.005 1.00 22.11 H new ATOM 0 HB2 CYS A 83 -0.130 5.027 -0.921 1.00 62.41 H new ATOM 0 HB3 CYS A 83 0.036 4.972 0.823 1.00 62.41 H new ATOM 0 HG CYS A 83 -2.386 3.707 0.341 1.00 71.22 H new ATOM 1063 N ILE A 84 1.676 7.190 -1.376 1.00 0.21 N ATOM 1064 CA ILE A 84 3.069 7.490 -1.639 1.00 73.30 C ATOM 1065 C ILE A 84 3.370 8.973 -1.359 1.00 41.04 C ATOM 1066 O ILE A 84 4.439 9.303 -0.896 1.00 22.45 O ATOM 1067 CB ILE A 84 3.546 7.056 -3.062 1.00 2.43 C ATOM 1068 CG1 ILE A 84 5.067 7.094 -3.159 1.00 1.11 C ATOM 1069 CG2 ILE A 84 2.949 7.933 -4.131 1.00 3.00 C ATOM 1070 CD1 ILE A 84 5.772 6.053 -2.312 1.00 23.22 C ATOM 0 H ILE A 84 1.127 6.942 -2.199 1.00 0.21 H new ATOM 0 HA ILE A 84 3.652 6.884 -0.946 1.00 73.30 H new ATOM 0 HB ILE A 84 3.204 6.033 -3.221 1.00 2.43 H new ATOM 0 HG12 ILE A 84 5.357 6.955 -4.201 1.00 1.11 H new ATOM 0 HG13 ILE A 84 5.414 8.083 -2.861 1.00 1.11 H new ATOM 0 HG21 ILE A 84 3.301 7.605 -5.109 1.00 3.00 H new ATOM 0 HG22 ILE A 84 1.862 7.863 -4.094 1.00 3.00 H new ATOM 0 HG23 ILE A 84 3.252 8.967 -3.965 1.00 3.00 H new ATOM 0 HD11 ILE A 84 6.850 6.150 -2.439 1.00 23.22 H new ATOM 0 HD12 ILE A 84 5.516 6.203 -1.263 1.00 23.22 H new ATOM 0 HD13 ILE A 84 5.458 5.057 -2.623 1.00 23.22 H new ATOM 1082 N SER A 85 2.395 9.855 -1.624 1.00 54.31 N ATOM 1083 CA SER A 85 2.545 11.286 -1.307 1.00 21.43 C ATOM 1084 C SER A 85 2.777 11.453 0.176 1.00 64.33 C ATOM 1085 O SER A 85 3.682 12.152 0.604 1.00 75.03 O ATOM 1086 CB SER A 85 1.269 12.046 -1.655 1.00 54.22 C ATOM 1087 OG SER A 85 0.997 12.015 -3.049 1.00 61.43 O ATOM 0 H SER A 85 1.503 9.608 -2.052 1.00 54.31 H new ATOM 0 HA SER A 85 3.385 11.674 -1.883 1.00 21.43 H new ATOM 0 HB2 SER A 85 0.429 11.613 -1.112 1.00 54.22 H new ATOM 0 HB3 SER A 85 1.362 13.081 -1.326 1.00 54.22 H new ATOM 0 HG SER A 85 0.386 11.274 -3.247 1.00 61.43 H new ATOM 1093 N ARG A 86 1.971 10.751 0.936 1.00 31.45 N ATOM 1094 CA ARG A 86 2.027 10.717 2.361 1.00 75.14 C ATOM 1095 C ARG A 86 3.387 10.185 2.826 1.00 10.43 C ATOM 1096 O ARG A 86 4.050 10.776 3.710 1.00 20.11 O ATOM 1097 CB ARG A 86 0.882 9.786 2.747 1.00 43.33 C ATOM 1098 CG ARG A 86 0.967 9.107 4.069 1.00 40.04 C ATOM 1099 CD ARG A 86 0.924 10.051 5.253 1.00 53.14 C ATOM 1100 NE ARG A 86 1.080 9.308 6.508 1.00 1.04 N ATOM 1101 CZ ARG A 86 1.740 9.748 7.573 1.00 54.40 C ATOM 1102 NH1 ARG A 86 2.274 10.953 7.566 1.00 42.43 N ATOM 1103 NH2 ARG A 86 1.860 8.980 8.646 1.00 64.41 N ATOM 0 H ARG A 86 1.229 10.166 0.552 1.00 31.45 H new ATOM 0 HA ARG A 86 1.925 11.698 2.826 1.00 75.14 H new ATOM 0 HB2 ARG A 86 -0.043 10.362 2.723 1.00 43.33 H new ATOM 0 HB3 ARG A 86 0.799 9.018 1.978 1.00 43.33 H new ATOM 0 HG2 ARG A 86 0.145 8.397 4.154 1.00 40.04 H new ATOM 0 HG3 ARG A 86 1.891 8.531 4.111 1.00 40.04 H new ATOM 0 HD2 ARG A 86 1.716 10.794 5.162 1.00 53.14 H new ATOM 0 HD3 ARG A 86 -0.022 10.593 5.259 1.00 53.14 H new ATOM 0 HE ARG A 86 0.650 8.385 6.567 1.00 1.04 H new ATOM 0 HH11 ARG A 86 2.180 11.548 6.743 1.00 42.43 H new ATOM 0 HH12 ARG A 86 2.781 11.291 8.384 1.00 42.43 H new ATOM 0 HH21 ARG A 86 1.445 8.048 8.655 1.00 64.41 H new ATOM 0 HH22 ARG A 86 2.367 9.320 9.463 1.00 64.41 H new ATOM 1117 N TRP A 87 3.816 9.124 2.191 1.00 2.02 N ATOM 1118 CA TRP A 87 5.077 8.508 2.482 1.00 45.01 C ATOM 1119 C TRP A 87 6.208 9.469 2.181 1.00 20.34 C ATOM 1120 O TRP A 87 7.087 9.670 2.991 1.00 43.54 O ATOM 1121 CB TRP A 87 5.217 7.244 1.644 1.00 12.12 C ATOM 1122 CG TRP A 87 6.540 6.611 1.769 1.00 13.05 C ATOM 1123 CD1 TRP A 87 7.521 6.572 0.826 1.00 45.30 C ATOM 1124 CD2 TRP A 87 7.043 5.941 2.918 1.00 31.41 C ATOM 1125 NE1 TRP A 87 8.595 5.905 1.324 1.00 14.22 N ATOM 1126 CE2 TRP A 87 8.333 5.509 2.608 1.00 52.22 C ATOM 1127 CE3 TRP A 87 6.517 5.666 4.179 1.00 14.34 C ATOM 1128 CZ2 TRP A 87 9.122 4.808 3.520 1.00 11.02 C ATOM 1129 CZ3 TRP A 87 7.295 4.974 5.087 1.00 62.33 C ATOM 1130 CH2 TRP A 87 8.588 4.552 4.753 1.00 40.13 C ATOM 0 H TRP A 87 3.290 8.661 1.449 1.00 2.02 H new ATOM 0 HA TRP A 87 5.123 8.248 3.539 1.00 45.01 H new ATOM 0 HB2 TRP A 87 4.450 6.530 1.943 1.00 12.12 H new ATOM 0 HB3 TRP A 87 5.035 7.487 0.597 1.00 12.12 H new ATOM 0 HD1 TRP A 87 7.456 7.003 -0.162 1.00 45.30 H new ATOM 0 HE1 TRP A 87 9.463 5.727 0.819 1.00 14.22 H new ATOM 0 HE3 TRP A 87 5.520 5.988 4.441 1.00 14.34 H new ATOM 0 HZ2 TRP A 87 10.118 4.479 3.262 1.00 11.02 H new ATOM 0 HZ3 TRP A 87 6.901 4.755 6.068 1.00 62.33 H new ATOM 0 HH2 TRP A 87 9.175 4.014 5.483 1.00 40.13 H new ATOM 1141 N LEU A 88 6.138 10.078 1.032 1.00 2.31 N ATOM 1142 CA LEU A 88 7.154 10.986 0.554 1.00 34.20 C ATOM 1143 C LEU A 88 7.191 12.287 1.330 1.00 2.55 C ATOM 1144 O LEU A 88 8.204 12.991 1.333 1.00 1.05 O ATOM 1145 CB LEU A 88 7.005 11.199 -0.926 1.00 35.35 C ATOM 1146 CG LEU A 88 7.265 9.952 -1.761 1.00 2.35 C ATOM 1147 CD1 LEU A 88 6.829 10.183 -3.173 1.00 31.41 C ATOM 1148 CD2 LEU A 88 8.746 9.553 -1.710 1.00 34.10 C ATOM 0 H LEU A 88 5.359 9.958 0.384 1.00 2.31 H new ATOM 0 HA LEU A 88 8.125 10.523 0.731 1.00 34.20 H new ATOM 0 HB2 LEU A 88 5.996 11.557 -1.131 1.00 35.35 H new ATOM 0 HB3 LEU A 88 7.692 11.984 -1.241 1.00 35.35 H new ATOM 0 HG LEU A 88 6.685 9.129 -1.343 1.00 2.35 H new ATOM 0 HD11 LEU A 88 7.018 9.287 -3.764 1.00 31.41 H new ATOM 0 HD12 LEU A 88 5.763 10.412 -3.192 1.00 31.41 H new ATOM 0 HD13 LEU A 88 7.387 11.019 -3.594 1.00 31.41 H new ATOM 0 HD21 LEU A 88 8.903 8.660 -2.315 1.00 34.10 H new ATOM 0 HD22 LEU A 88 9.356 10.368 -2.101 1.00 34.10 H new ATOM 0 HD23 LEU A 88 9.032 9.348 -0.678 1.00 34.10 H new ATOM 1160 N LYS A 89 6.090 12.623 1.979 1.00 62.52 N ATOM 1161 CA LYS A 89 6.065 13.776 2.853 1.00 1.34 C ATOM 1162 C LYS A 89 7.045 13.554 3.985 1.00 64.34 C ATOM 1163 O LYS A 89 7.767 14.468 4.374 1.00 31.10 O ATOM 1164 CB LYS A 89 4.658 14.045 3.419 1.00 75.03 C ATOM 1165 CG LYS A 89 3.636 14.485 2.384 1.00 11.42 C ATOM 1166 CD LYS A 89 2.257 14.695 2.996 1.00 4.42 C ATOM 1167 CE LYS A 89 2.169 16.013 3.752 1.00 65.13 C ATOM 1168 NZ LYS A 89 2.280 17.179 2.838 1.00 63.41 N ATOM 0 H LYS A 89 5.208 12.115 1.916 1.00 62.52 H new ATOM 0 HA LYS A 89 6.349 14.652 2.270 1.00 1.34 H new ATOM 0 HB2 LYS A 89 4.297 13.139 3.906 1.00 75.03 H new ATOM 0 HB3 LYS A 89 4.731 14.813 4.189 1.00 75.03 H new ATOM 0 HG2 LYS A 89 3.970 15.411 1.916 1.00 11.42 H new ATOM 0 HG3 LYS A 89 3.572 13.735 1.596 1.00 11.42 H new ATOM 0 HD2 LYS A 89 1.503 14.676 2.209 1.00 4.42 H new ATOM 0 HD3 LYS A 89 2.031 13.872 3.673 1.00 4.42 H new ATOM 0 HE2 LYS A 89 1.222 16.061 4.290 1.00 65.13 H new ATOM 0 HE3 LYS A 89 2.963 16.058 4.498 1.00 65.13 H new ATOM 0 HZ1 LYS A 89 1.888 18.023 3.303 1.00 63.41 H new ATOM 0 HZ2 LYS A 89 3.280 17.344 2.606 1.00 63.41 H new ATOM 0 HZ3 LYS A 89 1.749 16.987 1.964 1.00 63.41 H new ATOM 1182 N THR A 90 7.092 12.326 4.487 1.00 22.15 N ATOM 1183 CA THR A 90 7.981 12.016 5.596 1.00 50.13 C ATOM 1184 C THR A 90 9.276 11.246 5.171 1.00 51.40 C ATOM 1185 O THR A 90 10.250 11.191 5.931 1.00 63.14 O ATOM 1186 CB THR A 90 7.220 11.271 6.731 1.00 74.30 C ATOM 1187 OG1 THR A 90 8.078 11.008 7.855 1.00 55.13 O ATOM 1188 CG2 THR A 90 6.595 9.974 6.233 1.00 43.42 C ATOM 0 H THR A 90 6.534 11.541 4.150 1.00 22.15 H new ATOM 0 HA THR A 90 8.326 12.975 5.982 1.00 50.13 H new ATOM 0 HB THR A 90 6.417 11.932 7.058 1.00 74.30 H new ATOM 0 HG1 THR A 90 7.571 10.541 8.551 1.00 55.13 H new ATOM 0 HG21 THR A 90 6.073 9.483 7.054 1.00 43.42 H new ATOM 0 HG22 THR A 90 5.888 10.194 5.433 1.00 43.42 H new ATOM 0 HG23 THR A 90 7.377 9.315 5.855 1.00 43.42 H new ATOM 1196 N ARG A 91 9.302 10.696 3.960 1.00 21.43 N ATOM 1197 CA ARG A 91 10.408 9.857 3.494 1.00 21.21 C ATOM 1198 C ARG A 91 10.710 10.146 2.046 1.00 1.34 C ATOM 1199 O ARG A 91 9.865 10.624 1.321 1.00 45.31 O ATOM 1200 CB ARG A 91 10.092 8.366 3.648 1.00 21.34 C ATOM 1201 CG ARG A 91 9.870 7.915 5.076 1.00 65.04 C ATOM 1202 CD ARG A 91 11.153 8.035 5.880 1.00 61.20 C ATOM 1203 NE ARG A 91 10.961 7.738 7.300 1.00 50.23 N ATOM 1204 CZ ARG A 91 11.638 8.325 8.292 1.00 41.12 C ATOM 1205 NH1 ARG A 91 12.574 9.231 8.022 1.00 13.11 N ATOM 1206 NH2 ARG A 91 11.388 7.994 9.553 1.00 52.04 N ATOM 0 H ARG A 91 8.558 10.818 3.273 1.00 21.43 H new ATOM 0 HA ARG A 91 11.275 10.094 4.111 1.00 21.21 H new ATOM 0 HB2 ARG A 91 9.201 8.134 3.065 1.00 21.34 H new ATOM 0 HB3 ARG A 91 10.912 7.788 3.221 1.00 21.34 H new ATOM 0 HG2 ARG A 91 9.088 8.519 5.536 1.00 65.04 H new ATOM 0 HG3 ARG A 91 9.523 6.882 5.087 1.00 65.04 H new ATOM 0 HD2 ARG A 91 11.899 7.355 5.469 1.00 61.20 H new ATOM 0 HD3 ARG A 91 11.549 9.045 5.775 1.00 61.20 H new ATOM 0 HE ARG A 91 10.264 7.036 7.549 1.00 50.23 H new ATOM 0 HH11 ARG A 91 12.778 9.481 7.054 1.00 13.11 H new ATOM 0 HH12 ARG A 91 13.088 9.676 8.783 1.00 13.11 H new ATOM 0 HH21 ARG A 91 10.679 7.292 9.765 1.00 52.04 H new ATOM 0 HH22 ARG A 91 11.905 8.442 10.310 1.00 52.04 H new ATOM 1220 N GLN A 92 11.914 9.869 1.636 1.00 44.42 N ATOM 1221 CA GLN A 92 12.345 10.162 0.284 1.00 55.54 C ATOM 1222 C GLN A 92 12.763 8.916 -0.480 1.00 43.51 C ATOM 1223 O GLN A 92 13.197 8.982 -1.637 1.00 32.21 O ATOM 1224 CB GLN A 92 13.456 11.172 0.358 1.00 43.42 C ATOM 1225 CG GLN A 92 12.956 12.517 0.853 1.00 61.33 C ATOM 1226 CD GLN A 92 12.044 13.210 -0.139 1.00 13.41 C ATOM 1227 OE1 GLN A 92 12.206 13.077 -1.361 1.00 44.53 O ATOM 1228 NE2 GLN A 92 11.078 13.938 0.364 1.00 73.15 N ATOM 0 H GLN A 92 12.628 9.435 2.221 1.00 44.42 H new ATOM 0 HA GLN A 92 11.506 10.572 -0.278 1.00 55.54 H new ATOM 0 HB2 GLN A 92 14.237 10.806 1.024 1.00 43.42 H new ATOM 0 HB3 GLN A 92 13.907 11.291 -0.627 1.00 43.42 H new ATOM 0 HG2 GLN A 92 12.422 12.377 1.793 1.00 61.33 H new ATOM 0 HG3 GLN A 92 13.810 13.161 1.065 1.00 61.33 H new ATOM 0 HE21 GLN A 92 10.977 14.023 1.375 1.00 73.15 H new ATOM 0 HE22 GLN A 92 10.427 14.420 -0.256 1.00 73.15 H new ATOM 1237 N VAL A 93 12.600 7.789 0.155 1.00 53.44 N ATOM 1238 CA VAL A 93 13.019 6.512 -0.400 1.00 23.32 C ATOM 1239 C VAL A 93 11.877 5.518 -0.375 1.00 3.11 C ATOM 1240 O VAL A 93 10.954 5.690 0.381 1.00 62.13 O ATOM 1241 CB VAL A 93 14.217 5.936 0.389 1.00 10.22 C ATOM 1242 CG1 VAL A 93 15.469 6.743 0.106 1.00 35.13 C ATOM 1243 CG2 VAL A 93 13.911 5.990 1.878 1.00 11.44 C ATOM 0 H VAL A 93 12.171 7.720 1.078 1.00 53.44 H new ATOM 0 HA VAL A 93 13.323 6.683 -1.433 1.00 23.32 H new ATOM 0 HB VAL A 93 14.382 4.904 0.080 1.00 10.22 H new ATOM 0 HG11 VAL A 93 16.305 6.327 0.668 1.00 35.13 H new ATOM 0 HG12 VAL A 93 15.693 6.705 -0.960 1.00 35.13 H new ATOM 0 HG13 VAL A 93 15.310 7.779 0.406 1.00 35.13 H new ATOM 0 HG21 VAL A 93 14.754 5.584 2.438 1.00 11.44 H new ATOM 0 HG22 VAL A 93 13.741 7.024 2.177 1.00 11.44 H new ATOM 0 HG23 VAL A 93 13.019 5.400 2.088 1.00 11.44 H new ATOM 1253 N CYS A 94 11.954 4.499 -1.226 1.00 70.41 N ATOM 1254 CA CYS A 94 10.985 3.417 -1.281 1.00 31.45 C ATOM 1255 C CYS A 94 10.711 2.866 0.108 1.00 41.25 C ATOM 1256 O CYS A 94 11.641 2.605 0.873 1.00 50.20 O ATOM 1257 CB CYS A 94 11.513 2.251 -2.130 1.00 54.44 C ATOM 1258 SG CYS A 94 11.709 2.547 -3.922 1.00 71.52 S ATOM 0 H CYS A 94 12.707 4.403 -1.908 1.00 70.41 H new ATOM 0 HA CYS A 94 10.076 3.830 -1.718 1.00 31.45 H new ATOM 0 HB2 CYS A 94 12.481 1.952 -1.729 1.00 54.44 H new ATOM 0 HB3 CYS A 94 10.839 1.405 -1.999 1.00 54.44 H new ATOM 0 HG CYS A 94 11.083 1.621 -4.586 1.00 71.52 H new ATOM 1263 N PRO A 95 9.439 2.644 0.429 1.00 34.00 N ATOM 1264 CA PRO A 95 9.036 2.070 1.712 1.00 50.51 C ATOM 1265 C PRO A 95 9.465 0.621 1.821 1.00 1.03 C ATOM 1266 O PRO A 95 9.483 0.039 2.897 1.00 22.23 O ATOM 1267 CB PRO A 95 7.508 2.185 1.692 1.00 30.25 C ATOM 1268 CG PRO A 95 7.151 2.231 0.252 1.00 70.43 C ATOM 1269 CD PRO A 95 8.282 2.933 -0.437 1.00 44.42 C ATOM 0 HA PRO A 95 9.491 2.578 2.562 1.00 50.51 H new ATOM 0 HB2 PRO A 95 7.041 1.335 2.189 1.00 30.25 H new ATOM 0 HB3 PRO A 95 7.172 3.082 2.212 1.00 30.25 H new ATOM 0 HG2 PRO A 95 7.015 1.226 -0.148 1.00 70.43 H new ATOM 0 HG3 PRO A 95 6.212 2.764 0.101 1.00 70.43 H new ATOM 0 HD2 PRO A 95 8.433 2.556 -1.449 1.00 44.42 H new ATOM 0 HD3 PRO A 95 8.099 4.004 -0.520 1.00 44.42 H new ATOM 1277 N LEU A 96 9.786 0.045 0.682 1.00 12.12 N ATOM 1278 CA LEU A 96 10.155 -1.344 0.615 1.00 74.25 C ATOM 1279 C LEU A 96 11.666 -1.474 0.454 1.00 70.10 C ATOM 1280 O LEU A 96 12.312 -2.283 1.116 1.00 55.44 O ATOM 1281 CB LEU A 96 9.462 -1.989 -0.590 1.00 3.23 C ATOM 1282 CG LEU A 96 7.944 -1.828 -0.667 1.00 55.23 C ATOM 1283 CD1 LEU A 96 7.404 -2.502 -1.915 1.00 33.53 C ATOM 1284 CD2 LEU A 96 7.263 -2.365 0.582 1.00 13.45 C ATOM 0 H LEU A 96 9.797 0.528 -0.217 1.00 12.12 H new ATOM 0 HA LEU A 96 9.848 -1.843 1.534 1.00 74.25 H new ATOM 0 HB2 LEU A 96 9.896 -1.571 -1.498 1.00 3.23 H new ATOM 0 HB3 LEU A 96 9.693 -3.054 -0.587 1.00 3.23 H new ATOM 0 HG LEU A 96 7.720 -0.763 -0.725 1.00 55.23 H new ATOM 0 HD11 LEU A 96 6.322 -2.379 -1.956 1.00 33.53 H new ATOM 0 HD12 LEU A 96 7.854 -2.048 -2.798 1.00 33.53 H new ATOM 0 HD13 LEU A 96 7.647 -3.564 -1.889 1.00 33.53 H new ATOM 0 HD21 LEU A 96 6.185 -2.234 0.493 1.00 13.45 H new ATOM 0 HD22 LEU A 96 7.492 -3.425 0.694 1.00 13.45 H new ATOM 0 HD23 LEU A 96 7.624 -1.821 1.455 1.00 13.45 H new ATOM 1296 N ASP A 97 12.222 -0.654 -0.432 1.00 62.04 N ATOM 1297 CA ASP A 97 13.625 -0.798 -0.837 1.00 74.45 C ATOM 1298 C ASP A 97 14.592 0.013 -0.006 1.00 33.25 C ATOM 1299 O ASP A 97 15.741 -0.400 0.176 1.00 42.30 O ATOM 1300 CB ASP A 97 13.820 -0.403 -2.293 1.00 45.14 C ATOM 1301 CG ASP A 97 13.205 -1.316 -3.281 1.00 72.25 C ATOM 1302 OD1 ASP A 97 13.003 -2.497 -2.974 1.00 70.22 O ATOM 1303 OD2 ASP A 97 12.909 -0.834 -4.394 1.00 21.14 O ATOM 0 H ASP A 97 11.729 0.116 -0.884 1.00 62.04 H new ATOM 0 HA ASP A 97 13.847 -1.854 -0.682 1.00 74.45 H new ATOM 0 HB2 ASP A 97 13.409 0.596 -2.440 1.00 45.14 H new ATOM 0 HB3 ASP A 97 14.889 -0.341 -2.496 1.00 45.14 H new ATOM 1308 N ASN A 98 14.135 1.171 0.496 1.00 35.04 N ATOM 1309 CA ASN A 98 15.052 2.185 1.088 1.00 30.41 C ATOM 1310 C ASN A 98 16.013 2.663 -0.016 1.00 11.25 C ATOM 1311 O ASN A 98 17.206 2.894 0.186 1.00 72.21 O ATOM 1312 CB ASN A 98 15.814 1.602 2.293 1.00 11.31 C ATOM 1313 CG ASN A 98 16.632 2.629 3.072 1.00 50.22 C ATOM 1314 OD1 ASN A 98 16.305 3.815 3.109 1.00 4.53 O ATOM 1315 ND2 ASN A 98 17.702 2.174 3.702 1.00 24.22 N ATOM 0 H ASN A 98 13.150 1.436 0.509 1.00 35.04 H new ATOM 0 HA ASN A 98 14.481 3.034 1.465 1.00 30.41 H new ATOM 0 HB2 ASN A 98 15.098 1.135 2.970 1.00 11.31 H new ATOM 0 HB3 ASN A 98 16.480 0.815 1.941 1.00 11.31 H new ATOM 0 HD21 ASN A 98 18.287 2.813 4.241 1.00 24.22 H new ATOM 0 HD22 ASN A 98 17.943 1.184 3.649 1.00 24.22 H new ATOM 1322 N ARG A 99 15.429 2.793 -1.183 1.00 42.13 N ATOM 1323 CA ARG A 99 16.034 3.225 -2.412 1.00 44.02 C ATOM 1324 C ARG A 99 15.294 4.471 -2.810 1.00 52.14 C ATOM 1325 O ARG A 99 14.128 4.560 -2.534 1.00 11.41 O ATOM 1326 CB ARG A 99 15.731 2.135 -3.403 1.00 74.13 C ATOM 1327 CG ARG A 99 15.928 2.449 -4.849 1.00 21.34 C ATOM 1328 CD ARG A 99 17.380 2.499 -5.272 1.00 61.45 C ATOM 1329 NE ARG A 99 17.469 2.692 -6.714 1.00 34.35 N ATOM 1330 CZ ARG A 99 17.818 3.824 -7.321 1.00 2.50 C ATOM 1331 NH1 ARG A 99 18.249 4.862 -6.612 1.00 44.24 N ATOM 1332 NH2 ARG A 99 17.757 3.904 -8.640 1.00 34.52 N ATOM 0 H ARG A 99 14.438 2.581 -1.303 1.00 42.13 H new ATOM 0 HA ARG A 99 17.106 3.414 -2.347 1.00 44.02 H new ATOM 0 HB2 ARG A 99 16.352 1.274 -3.157 1.00 74.13 H new ATOM 0 HB3 ARG A 99 14.694 1.830 -3.262 1.00 74.13 H new ATOM 0 HG2 ARG A 99 15.411 1.699 -5.448 1.00 21.34 H new ATOM 0 HG3 ARG A 99 15.462 3.409 -5.069 1.00 21.34 H new ATOM 0 HD2 ARG A 99 17.891 3.311 -4.755 1.00 61.45 H new ATOM 0 HD3 ARG A 99 17.883 1.575 -4.988 1.00 61.45 H new ATOM 0 HE ARG A 99 17.245 1.893 -7.307 1.00 34.35 H new ATOM 0 HH11 ARG A 99 18.314 4.794 -5.596 1.00 44.24 H new ATOM 0 HH12 ARG A 99 18.515 5.727 -7.083 1.00 44.24 H new ATOM 0 HH21 ARG A 99 17.444 3.101 -9.186 1.00 34.52 H new ATOM 0 HH22 ARG A 99 18.023 4.769 -9.111 1.00 34.52 H new ATOM 1346 N GLU A 100 15.935 5.407 -3.443 1.00 51.15 N ATOM 1347 CA GLU A 100 15.276 6.685 -3.718 1.00 32.21 C ATOM 1348 C GLU A 100 14.061 6.497 -4.611 1.00 24.33 C ATOM 1349 O GLU A 100 14.156 5.917 -5.700 1.00 52.10 O ATOM 1350 CB GLU A 100 16.228 7.723 -4.325 1.00 23.43 C ATOM 1351 CG GLU A 100 15.548 9.070 -4.559 1.00 70.34 C ATOM 1352 CD GLU A 100 16.459 10.140 -5.107 1.00 0.12 C ATOM 1353 OE1 GLU A 100 17.441 10.488 -4.434 1.00 53.42 O ATOM 1354 OE2 GLU A 100 16.181 10.665 -6.210 1.00 73.04 O ATOM 0 H GLU A 100 16.895 5.331 -3.780 1.00 51.15 H new ATOM 0 HA GLU A 100 14.947 7.073 -2.754 1.00 32.21 H new ATOM 0 HB2 GLU A 100 17.082 7.861 -3.662 1.00 23.43 H new ATOM 0 HB3 GLU A 100 16.617 7.346 -5.271 1.00 23.43 H new ATOM 0 HG2 GLU A 100 14.717 8.929 -5.250 1.00 70.34 H new ATOM 0 HG3 GLU A 100 15.124 9.418 -3.617 1.00 70.34 H new ATOM 1361 N TRP A 101 12.920 6.990 -4.146 1.00 21.35 N ATOM 1362 CA TRP A 101 11.706 6.857 -4.884 1.00 64.20 C ATOM 1363 C TRP A 101 11.673 7.860 -6.031 1.00 25.11 C ATOM 1364 O TRP A 101 11.871 9.068 -5.825 1.00 43.01 O ATOM 1365 CB TRP A 101 10.480 7.055 -3.971 1.00 42.20 C ATOM 1366 CG TRP A 101 9.224 7.282 -4.752 1.00 31.05 C ATOM 1367 CD1 TRP A 101 8.710 8.479 -5.127 1.00 70.51 C ATOM 1368 CD2 TRP A 101 8.348 6.294 -5.266 1.00 41.32 C ATOM 1369 NE1 TRP A 101 7.571 8.300 -5.853 1.00 62.51 N ATOM 1370 CE2 TRP A 101 7.318 6.968 -5.955 1.00 72.10 C ATOM 1371 CE3 TRP A 101 8.326 4.910 -5.215 1.00 62.32 C ATOM 1372 CZ2 TRP A 101 6.286 6.303 -6.587 1.00 44.12 C ATOM 1373 CZ3 TRP A 101 7.296 4.244 -5.843 1.00 51.24 C ATOM 1374 CH2 TRP A 101 6.287 4.946 -6.525 1.00 2.41 C ATOM 0 H TRP A 101 12.827 7.483 -3.258 1.00 21.35 H new ATOM 0 HA TRP A 101 11.667 5.848 -5.294 1.00 64.20 H new ATOM 0 HB2 TRP A 101 10.357 6.178 -3.335 1.00 42.20 H new ATOM 0 HB3 TRP A 101 10.654 7.905 -3.311 1.00 42.20 H new ATOM 0 HD1 TRP A 101 9.142 9.439 -4.885 1.00 70.51 H new ATOM 0 HE1 TRP A 101 7.001 9.044 -6.255 1.00 62.51 H new ATOM 0 HE3 TRP A 101 9.099 4.365 -4.694 1.00 62.32 H new ATOM 0 HZ2 TRP A 101 5.509 6.840 -7.110 1.00 44.12 H new ATOM 0 HZ3 TRP A 101 7.263 3.165 -5.811 1.00 51.24 H new ATOM 0 HH2 TRP A 101 5.495 4.394 -7.010 1.00 2.41 H new ATOM 1385 N GLU A 102 11.436 7.364 -7.225 1.00 1.21 N ATOM 1386 CA GLU A 102 11.282 8.211 -8.383 1.00 54.12 C ATOM 1387 C GLU A 102 9.946 7.910 -9.058 1.00 24.24 C ATOM 1388 O GLU A 102 9.563 6.739 -9.201 1.00 1.34 O ATOM 1389 CB GLU A 102 12.458 8.010 -9.348 1.00 21.41 C ATOM 1390 CG GLU A 102 13.795 8.458 -8.764 1.00 2.43 C ATOM 1391 CD GLU A 102 14.975 8.233 -9.685 1.00 21.22 C ATOM 1392 OE1 GLU A 102 15.129 7.108 -10.210 1.00 14.55 O ATOM 1393 OE2 GLU A 102 15.779 9.170 -9.871 1.00 23.34 O ATOM 0 H GLU A 102 11.345 6.367 -7.419 1.00 1.21 H new ATOM 0 HA GLU A 102 11.284 9.257 -8.076 1.00 54.12 H new ATOM 0 HB2 GLU A 102 12.522 6.956 -9.619 1.00 21.41 H new ATOM 0 HB3 GLU A 102 12.265 8.564 -10.266 1.00 21.41 H new ATOM 0 HG2 GLU A 102 13.736 9.518 -8.519 1.00 2.43 H new ATOM 0 HG3 GLU A 102 13.969 7.924 -7.830 1.00 2.43 H new ATOM 1400 N PHE A 103 9.243 8.952 -9.475 1.00 51.42 N ATOM 1401 CA PHE A 103 7.941 8.795 -10.108 1.00 64.52 C ATOM 1402 C PHE A 103 8.086 8.499 -11.576 1.00 34.51 C ATOM 1403 O PHE A 103 8.654 9.292 -12.325 1.00 4.30 O ATOM 1404 CB PHE A 103 7.088 10.066 -9.974 1.00 2.43 C ATOM 1405 CG PHE A 103 6.485 10.324 -8.637 1.00 54.45 C ATOM 1406 CD1 PHE A 103 5.308 9.704 -8.277 1.00 63.52 C ATOM 1407 CD2 PHE A 103 7.075 11.201 -7.753 1.00 34.34 C ATOM 1408 CE1 PHE A 103 4.723 9.950 -7.054 1.00 54.42 C ATOM 1409 CE2 PHE A 103 6.496 11.461 -6.525 1.00 32.54 C ATOM 1410 CZ PHE A 103 5.317 10.832 -6.176 1.00 75.34 C ATOM 0 H PHE A 103 9.553 9.920 -9.386 1.00 51.42 H new ATOM 0 HA PHE A 103 7.452 7.965 -9.598 1.00 64.52 H new ATOM 0 HB2 PHE A 103 7.708 10.922 -10.240 1.00 2.43 H new ATOM 0 HB3 PHE A 103 6.283 10.015 -10.707 1.00 2.43 H new ATOM 0 HD1 PHE A 103 4.837 9.016 -8.963 1.00 63.52 H new ATOM 0 HD2 PHE A 103 7.999 11.690 -8.022 1.00 34.34 H new ATOM 0 HE1 PHE A 103 3.803 9.454 -6.784 1.00 54.42 H new ATOM 0 HE2 PHE A 103 6.964 12.153 -5.841 1.00 32.54 H new ATOM 0 HZ PHE A 103 4.861 11.031 -5.217 1.00 75.34 H new ATOM 1420 N GLN A 104 7.587 7.354 -11.983 1.00 33.25 N ATOM 1421 CA GLN A 104 7.502 7.037 -13.387 1.00 40.22 C ATOM 1422 C GLN A 104 6.329 7.802 -13.965 1.00 43.44 C ATOM 1423 O GLN A 104 6.440 8.478 -14.978 1.00 22.10 O ATOM 1424 CB GLN A 104 7.295 5.530 -13.577 1.00 72.32 C ATOM 1425 CG GLN A 104 7.302 5.079 -15.025 1.00 33.24 C ATOM 1426 CD GLN A 104 8.644 5.308 -15.685 1.00 32.32 C ATOM 1427 OE1 GLN A 104 9.555 4.485 -15.567 1.00 61.13 O ATOM 1428 NE2 GLN A 104 8.781 6.416 -16.381 1.00 13.42 N ATOM 0 H GLN A 104 7.234 6.628 -11.360 1.00 33.25 H new ATOM 0 HA GLN A 104 8.425 7.317 -13.895 1.00 40.22 H new ATOM 0 HB2 GLN A 104 8.078 4.996 -13.038 1.00 72.32 H new ATOM 0 HB3 GLN A 104 6.345 5.245 -13.124 1.00 72.32 H new ATOM 0 HG2 GLN A 104 7.049 4.020 -15.076 1.00 33.24 H new ATOM 0 HG3 GLN A 104 6.531 5.617 -15.576 1.00 33.24 H new ATOM 0 HE21 GLN A 104 8.003 7.072 -16.454 1.00 13.42 H new ATOM 0 HE22 GLN A 104 9.665 6.619 -16.847 1.00 13.42 H new