USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 468 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 53 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 57 HIS : no HE2:sc= 0.963 K(o=0.96,f=-3.2!) USER MOD Single : A 51 ASN : amide:sc= -0.374 X(o=-0.37,f=-0.022) USER MOD Single : A 56 GLN : amide:sc= -0.066 X(o=-0.066,f=0) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 SER OG : rot 170:sc= 0 USER MOD Single : A 86 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 87 ASN : amide:sc= 1.1 K(o=1.1,f=-0.0074) USER MOD Single : A 88 TYR OH : rot 180:sc= 0 USER MOD Single : A 92 LYS NZ :NH3+ -160:sc= 0.443 (180deg=0.273) USER MOD Single : A 95 TYR OH : rot -77:sc= 0.601 USER MOD Single : A 100 ASN : amide:sc= 0.91 K(o=0.91,f=-0.089) USER MOD Single : A 101 ASN : amide:sc= -2.42! C(o=-2.4!,f=-3.1!) USER MOD Single : A 104 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 108 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 109 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0405) USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 112 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 115 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 393 N VAL A 50 2.188 10.272 -1.458 1.00 43.44 N ATOM 394 CA VAL A 50 3.469 9.693 -1.080 1.00 32.53 C ATOM 395 C VAL A 50 3.501 8.301 -1.678 1.00 2.43 C ATOM 396 O VAL A 50 4.359 8.020 -2.515 1.00 42.41 O ATOM 397 CB VAL A 50 3.651 9.708 0.451 1.00 2.01 C ATOM 398 CG1 VAL A 50 4.934 9.011 0.913 1.00 11.41 C ATOM 399 CG2 VAL A 50 3.667 11.167 0.935 1.00 75.24 C ATOM 0 HA VAL A 50 4.309 10.272 -1.464 1.00 32.53 H new ATOM 0 HB VAL A 50 2.816 9.154 0.881 1.00 2.01 H new ATOM 0 HG11 VAL A 50 5.002 9.057 2.000 1.00 11.41 H new ATOM 0 HG12 VAL A 50 4.917 7.969 0.594 1.00 11.41 H new ATOM 0 HG13 VAL A 50 5.798 9.511 0.474 1.00 11.41 H new ATOM 0 HG21 VAL A 50 3.795 11.190 2.017 1.00 75.24 H new ATOM 0 HG22 VAL A 50 4.492 11.699 0.460 1.00 75.24 H new ATOM 0 HG23 VAL A 50 2.725 11.648 0.671 1.00 75.24 H new ATOM 409 N ASN A 51 2.574 7.436 -1.263 1.00 74.14 N ATOM 410 CA ASN A 51 2.598 6.049 -1.683 1.00 51.01 C ATOM 411 C ASN A 51 2.379 5.902 -3.180 1.00 4.33 C ATOM 412 O ASN A 51 2.834 4.922 -3.745 1.00 64.34 O ATOM 413 CB ASN A 51 1.620 5.186 -0.892 1.00 40.52 C ATOM 414 CG ASN A 51 0.154 5.346 -1.277 1.00 4.12 C ATOM 415 OD1 ASN A 51 -0.598 6.003 -0.569 1.00 3.35 O ATOM 416 ND2 ASN A 51 -0.281 4.726 -2.362 1.00 4.03 N ATOM 0 H ASN A 51 1.804 7.677 -0.639 1.00 74.14 H new ATOM 0 HA ASN A 51 3.600 5.681 -1.462 1.00 51.01 H new ATOM 0 HB2 ASN A 51 1.900 4.140 -1.018 1.00 40.52 H new ATOM 0 HB3 ASN A 51 1.728 5.420 0.167 1.00 40.52 H new ATOM 0 HD21 ASN A 51 -1.264 4.789 -2.626 1.00 4.03 H new ATOM 0 HD22 ASN A 51 0.367 4.185 -2.935 1.00 4.03 H new ATOM 423 N GLU A 52 1.754 6.874 -3.838 1.00 51.35 N ATOM 424 CA GLU A 52 1.720 6.944 -5.298 1.00 13.43 C ATOM 425 C GLU A 52 3.138 6.850 -5.870 1.00 32.41 C ATOM 426 O GLU A 52 3.414 5.975 -6.698 1.00 74.32 O ATOM 427 CB GLU A 52 1.013 8.227 -5.770 1.00 43.04 C ATOM 428 CG GLU A 52 -0.512 8.074 -5.814 1.00 52.21 C ATOM 429 CD GLU A 52 -1.184 9.171 -6.648 1.00 21.50 C ATOM 430 OE1 GLU A 52 -1.062 10.373 -6.298 1.00 2.14 O1- ATOM 431 OE2 GLU A 52 -1.857 8.788 -7.635 1.00 21.42 O ATOM 0 H GLU A 52 1.257 7.635 -3.376 1.00 51.35 H new ATOM 0 HA GLU A 52 1.147 6.095 -5.671 1.00 13.43 H new ATOM 0 HB2 GLU A 52 1.274 9.048 -5.102 1.00 43.04 H new ATOM 0 HB3 GLU A 52 1.377 8.495 -6.762 1.00 43.04 H new ATOM 0 HG2 GLU A 52 -0.765 7.099 -6.230 1.00 52.21 H new ATOM 0 HG3 GLU A 52 -0.907 8.100 -4.798 1.00 52.21 H new ATOM 438 N TYR A 53 4.026 7.749 -5.438 1.00 63.43 N ATOM 439 CA TYR A 53 5.412 7.778 -5.884 1.00 3.13 C ATOM 440 C TYR A 53 6.123 6.507 -5.414 1.00 4.10 C ATOM 441 O TYR A 53 6.718 5.789 -6.212 1.00 5.20 O ATOM 442 CB TYR A 53 6.108 9.054 -5.372 1.00 14.10 C ATOM 443 CG TYR A 53 7.165 9.579 -6.326 1.00 21.54 C ATOM 444 CD1 TYR A 53 8.459 9.022 -6.356 1.00 0.40 C ATOM 445 CD2 TYR A 53 6.832 10.607 -7.226 1.00 25.40 C ATOM 446 CE1 TYR A 53 9.409 9.480 -7.291 1.00 40.12 C ATOM 447 CE2 TYR A 53 7.777 11.070 -8.156 1.00 54.14 C ATOM 448 CZ TYR A 53 9.066 10.502 -8.208 1.00 63.44 C ATOM 449 OH TYR A 53 9.948 10.949 -9.148 1.00 63.31 O ATOM 0 H TYR A 53 3.797 8.480 -4.764 1.00 63.43 H new ATOM 0 HA TYR A 53 5.453 7.804 -6.973 1.00 3.13 H new ATOM 0 HB2 TYR A 53 5.359 9.828 -5.208 1.00 14.10 H new ATOM 0 HB3 TYR A 53 6.569 8.847 -4.406 1.00 14.10 H new ATOM 0 HD1 TYR A 53 8.724 8.241 -5.659 1.00 0.40 H new ATOM 0 HD2 TYR A 53 5.844 11.043 -7.202 1.00 25.40 H new ATOM 0 HE1 TYR A 53 10.400 9.051 -7.308 1.00 40.12 H new ATOM 0 HE2 TYR A 53 7.514 11.867 -8.836 1.00 54.14 H new ATOM 0 HH TYR A 53 9.526 11.653 -9.684 1.00 63.31 H new ATOM 459 N LEU A 54 6.027 6.190 -4.120 1.00 0.22 N ATOM 460 CA LEU A 54 6.736 5.063 -3.512 1.00 1.44 C ATOM 461 C LEU A 54 6.319 3.712 -4.080 1.00 2.51 C ATOM 462 O LEU A 54 7.048 2.744 -3.869 1.00 55.31 O ATOM 463 CB LEU A 54 6.511 5.037 -1.996 1.00 71.41 C ATOM 464 CG LEU A 54 7.000 6.294 -1.261 1.00 54.33 C ATOM 465 CD1 LEU A 54 7.002 6.026 0.239 1.00 33.52 C ATOM 466 CD2 LEU A 54 8.414 6.653 -1.708 1.00 24.12 C ATOM 0 H LEU A 54 5.450 6.713 -3.461 1.00 0.22 H new ATOM 0 HA LEU A 54 7.789 5.219 -3.746 1.00 1.44 H new ATOM 0 HB2 LEU A 54 5.446 4.908 -1.801 1.00 71.41 H new ATOM 0 HB3 LEU A 54 7.019 4.167 -1.580 1.00 71.41 H new ATOM 0 HG LEU A 54 6.333 7.124 -1.494 1.00 54.33 H new ATOM 0 HD11 LEU A 54 7.348 6.915 0.767 1.00 33.52 H new ATOM 0 HD12 LEU A 54 5.992 5.780 0.566 1.00 33.52 H new ATOM 0 HD13 LEU A 54 7.668 5.191 0.459 1.00 33.52 H new ATOM 0 HD21 LEU A 54 8.747 7.546 -1.179 1.00 24.12 H new ATOM 0 HD22 LEU A 54 9.087 5.826 -1.484 1.00 24.12 H new ATOM 0 HD23 LEU A 54 8.419 6.844 -2.781 1.00 24.12 H new ATOM 478 N ALA A 55 5.155 3.620 -4.722 1.00 21.33 N ATOM 479 CA ALA A 55 4.674 2.427 -5.389 1.00 60.14 C ATOM 480 C ALA A 55 5.175 2.408 -6.832 1.00 2.23 C ATOM 481 O ALA A 55 5.852 1.452 -7.217 1.00 64.22 O ATOM 482 CB ALA A 55 3.148 2.379 -5.299 1.00 54.02 C ATOM 0 H ALA A 55 4.505 4.403 -4.790 1.00 21.33 H new ATOM 0 HA ALA A 55 5.062 1.533 -4.901 1.00 60.14 H new ATOM 0 HB1 ALA A 55 2.782 1.483 -5.800 1.00 54.02 H new ATOM 0 HB2 ALA A 55 2.846 2.359 -4.252 1.00 54.02 H new ATOM 0 HB3 ALA A 55 2.727 3.261 -5.781 1.00 54.02 H new ATOM 488 N GLN A 56 4.894 3.457 -7.622 1.00 21.32 N ATOM 489 CA GLN A 56 5.327 3.541 -9.014 1.00 75.41 C ATOM 490 C GLN A 56 6.850 3.368 -9.121 1.00 33.44 C ATOM 491 O GLN A 56 7.318 2.787 -10.097 1.00 61.51 O ATOM 492 CB GLN A 56 4.838 4.876 -9.613 1.00 21.44 C ATOM 493 CG GLN A 56 5.316 5.106 -11.056 1.00 65.24 C ATOM 494 CD GLN A 56 5.089 6.507 -11.627 1.00 13.01 C ATOM 495 OE1 GLN A 56 5.838 6.956 -12.488 1.00 65.21 O ATOM 496 NE2 GLN A 56 4.088 7.245 -11.181 1.00 74.31 N ATOM 0 H GLN A 56 4.360 4.267 -7.308 1.00 21.32 H new ATOM 0 HA GLN A 56 4.886 2.729 -9.592 1.00 75.41 H new ATOM 0 HB2 GLN A 56 3.748 4.899 -9.590 1.00 21.44 H new ATOM 0 HB3 GLN A 56 5.187 5.697 -8.987 1.00 21.44 H new ATOM 0 HG2 GLN A 56 6.382 4.885 -11.103 1.00 65.24 H new ATOM 0 HG3 GLN A 56 4.813 4.387 -11.702 1.00 65.24 H new ATOM 0 HE21 GLN A 56 3.462 6.876 -10.465 1.00 74.31 H new ATOM 0 HE22 GLN A 56 3.941 8.183 -11.553 1.00 74.31 H new ATOM 505 N HIS A 57 7.608 3.825 -8.120 1.00 72.35 N ATOM 506 CA HIS A 57 9.063 3.823 -8.095 1.00 43.31 C ATOM 507 C HIS A 57 9.615 2.811 -7.068 1.00 34.20 C ATOM 508 O HIS A 57 10.774 2.923 -6.667 1.00 5.01 O ATOM 509 CB HIS A 57 9.566 5.256 -7.828 1.00 13.23 C ATOM 510 CG HIS A 57 9.167 6.295 -8.857 1.00 0.03 C ATOM 511 ND1 HIS A 57 10.012 6.920 -9.748 1.00 25.31 N ATOM 512 CD2 HIS A 57 7.924 6.842 -9.032 1.00 51.31 C ATOM 513 CE1 HIS A 57 9.280 7.785 -10.469 1.00 5.21 C ATOM 514 NE2 HIS A 57 7.996 7.764 -10.078 1.00 11.00 N ATOM 0 H HIS A 57 7.202 4.222 -7.273 1.00 72.35 H new ATOM 0 HA HIS A 57 9.437 3.498 -9.066 1.00 43.31 H new ATOM 0 HB2 HIS A 57 9.196 5.576 -6.854 1.00 13.23 H new ATOM 0 HB3 HIS A 57 10.654 5.234 -7.764 1.00 13.23 H new ATOM 0 HD1 HIS A 57 11.014 6.755 -9.843 1.00 25.31 H new ATOM 0 HD2 HIS A 57 7.040 6.602 -8.460 1.00 51.31 H new ATOM 0 HE1 HIS A 57 9.671 8.412 -11.256 1.00 5.21 H new ATOM 522 N ASP A 58 8.826 1.833 -6.592 1.00 34.33 N ATOM 523 CA ASP A 58 9.302 0.872 -5.577 1.00 60.25 C ATOM 524 C ASP A 58 10.544 0.103 -6.035 1.00 41.23 C ATOM 525 O ASP A 58 11.435 -0.161 -5.231 1.00 33.30 O ATOM 526 CB ASP A 58 8.224 -0.130 -5.145 1.00 61.34 C ATOM 527 CG ASP A 58 8.678 -0.915 -3.905 1.00 54.43 C ATOM 528 OD1 ASP A 58 8.829 -0.303 -2.816 1.00 72.21 O1- ATOM 529 OD2 ASP A 58 8.815 -2.154 -3.964 1.00 63.42 O ATOM 0 H ASP A 58 7.862 1.686 -6.890 1.00 34.33 H new ATOM 0 HA ASP A 58 9.563 1.488 -4.717 1.00 60.25 H new ATOM 0 HB2 ASP A 58 7.296 0.398 -4.927 1.00 61.34 H new ATOM 0 HB3 ASP A 58 8.014 -0.820 -5.962 1.00 61.34 H new ATOM 534 N GLY A 59 10.642 -0.205 -7.330 1.00 22.24 N ATOM 535 CA GLY A 59 11.781 -0.885 -7.926 1.00 33.14 C ATOM 536 C GLY A 59 13.014 0.008 -8.025 1.00 64.11 C ATOM 537 O GLY A 59 14.128 -0.501 -7.904 1.00 32.53 O ATOM 0 H GLY A 59 9.911 0.019 -8.005 1.00 22.24 H new ATOM 0 HA2 GLY A 59 12.023 -1.767 -7.333 1.00 33.14 H new ATOM 0 HA3 GLY A 59 11.510 -1.235 -8.922 1.00 33.14 H new ATOM 541 N GLU A 60 12.845 1.315 -8.223 1.00 52.55 N ATOM 542 CA GLU A 60 13.930 2.292 -8.240 1.00 44.33 C ATOM 543 C GLU A 60 14.546 2.359 -6.850 1.00 54.34 C ATOM 544 O GLU A 60 15.759 2.229 -6.698 1.00 43.12 O ATOM 545 CB GLU A 60 13.373 3.653 -8.678 1.00 1.00 C ATOM 546 CG GLU A 60 14.392 4.795 -8.755 1.00 33.31 C ATOM 547 CD GLU A 60 13.940 5.805 -9.814 1.00 53.04 C ATOM 548 OE1 GLU A 60 12.793 6.311 -9.719 1.00 44.11 O ATOM 549 OE2 GLU A 60 14.685 6.000 -10.803 1.00 53.52 O1- ATOM 0 H GLU A 60 11.928 1.732 -8.380 1.00 52.55 H new ATOM 0 HA GLU A 60 14.706 2.002 -8.948 1.00 44.33 H new ATOM 0 HB2 GLU A 60 12.910 3.537 -9.658 1.00 1.00 H new ATOM 0 HB3 GLU A 60 12.583 3.942 -7.985 1.00 1.00 H new ATOM 0 HG2 GLU A 60 14.482 5.284 -7.785 1.00 33.31 H new ATOM 0 HG3 GLU A 60 15.377 4.403 -9.007 1.00 33.31 H new ATOM 556 N ILE A 61 13.681 2.506 -5.845 1.00 1.54 N ATOM 557 CA ILE A 61 14.014 2.476 -4.434 1.00 34.32 C ATOM 558 C ILE A 61 14.726 1.165 -4.122 1.00 73.44 C ATOM 559 O ILE A 61 15.835 1.207 -3.600 1.00 53.45 O ATOM 560 CB ILE A 61 12.769 2.698 -3.542 1.00 40.14 C ATOM 561 CG1 ILE A 61 12.086 4.056 -3.822 1.00 21.10 C ATOM 562 CG2 ILE A 61 13.161 2.634 -2.052 1.00 2.42 C ATOM 563 CD1 ILE A 61 10.646 4.083 -3.306 1.00 65.12 C ATOM 0 H ILE A 61 12.685 2.656 -6.008 1.00 1.54 H new ATOM 0 HA ILE A 61 14.687 3.302 -4.206 1.00 34.32 H new ATOM 0 HB ILE A 61 12.062 1.903 -3.781 1.00 40.14 H new ATOM 0 HG12 ILE A 61 12.657 4.855 -3.349 1.00 21.10 H new ATOM 0 HG13 ILE A 61 12.092 4.252 -4.894 1.00 21.10 H new ATOM 0 HG21 ILE A 61 12.276 2.792 -1.436 1.00 2.42 H new ATOM 0 HG22 ILE A 61 13.588 1.656 -1.830 1.00 2.42 H new ATOM 0 HG23 ILE A 61 13.896 3.409 -1.836 1.00 2.42 H new ATOM 0 HD11 ILE A 61 10.200 5.054 -3.522 1.00 65.12 H new ATOM 0 HD12 ILE A 61 10.068 3.301 -3.799 1.00 65.12 H new ATOM 0 HD13 ILE A 61 10.642 3.913 -2.229 1.00 65.12 H new ATOM 575 N ARG A 62 14.113 0.008 -4.404 1.00 44.11 N ATOM 576 CA ARG A 62 14.698 -1.294 -4.092 1.00 20.41 C ATOM 577 C ARG A 62 16.077 -1.416 -4.738 1.00 52.34 C ATOM 578 O ARG A 62 16.974 -1.974 -4.114 1.00 43.22 O ATOM 579 CB ARG A 62 13.741 -2.429 -4.516 1.00 60.32 C ATOM 580 CG ARG A 62 14.098 -3.828 -3.962 1.00 20.24 C ATOM 581 CD ARG A 62 13.188 -4.316 -2.819 1.00 52.54 C ATOM 582 NE ARG A 62 13.368 -3.538 -1.585 1.00 21.54 N ATOM 583 CZ ARG A 62 12.732 -3.712 -0.420 1.00 41.04 C ATOM 584 NH1 ARG A 62 11.860 -4.697 -0.224 1.00 14.02 N1+ ATOM 585 NH2 ARG A 62 13.006 -2.892 0.582 1.00 13.53 N ATOM 0 H ARG A 62 13.199 -0.047 -4.854 1.00 44.11 H new ATOM 0 HA ARG A 62 14.837 -1.384 -3.015 1.00 20.41 H new ATOM 0 HB2 ARG A 62 12.732 -2.173 -4.192 1.00 60.32 H new ATOM 0 HB3 ARG A 62 13.722 -2.480 -5.605 1.00 60.32 H new ATOM 0 HG2 ARG A 62 14.053 -4.550 -4.778 1.00 20.24 H new ATOM 0 HG3 ARG A 62 15.128 -3.812 -3.607 1.00 20.24 H new ATOM 0 HD2 ARG A 62 12.147 -4.253 -3.136 1.00 52.54 H new ATOM 0 HD3 ARG A 62 13.397 -5.366 -2.616 1.00 52.54 H new ATOM 0 HE ARG A 62 14.053 -2.783 -1.620 1.00 21.54 H new ATOM 0 HH11 ARG A 62 11.655 -5.354 -0.977 1.00 14.02 H new ATOM 0 HH12 ARG A 62 11.396 -4.795 0.679 1.00 14.02 H new ATOM 0 HH21 ARG A 62 13.690 -2.146 0.458 1.00 13.53 H new ATOM 0 HH22 ARG A 62 12.533 -3.006 1.478 1.00 13.53 H new ATOM 599 N ALA A 63 16.265 -0.913 -5.959 1.00 25.53 N ATOM 600 CA ALA A 63 17.541 -0.999 -6.645 1.00 25.11 C ATOM 601 C ALA A 63 18.587 -0.094 -5.993 1.00 40.41 C ATOM 602 O ALA A 63 19.674 -0.577 -5.681 1.00 14.51 O ATOM 603 CB ALA A 63 17.349 -0.689 -8.130 1.00 61.14 C ATOM 0 H ALA A 63 15.537 -0.438 -6.492 1.00 25.53 H new ATOM 0 HA ALA A 63 17.923 -2.016 -6.559 1.00 25.11 H new ATOM 0 HB1 ALA A 63 18.309 -0.754 -8.642 1.00 61.14 H new ATOM 0 HB2 ALA A 63 16.656 -1.409 -8.565 1.00 61.14 H new ATOM 0 HB3 ALA A 63 16.946 0.317 -8.242 1.00 61.14 H new ATOM 609 N GLU A 64 18.284 1.194 -5.786 1.00 34.34 N ATOM 610 CA GLU A 64 19.241 2.142 -5.211 1.00 3.34 C ATOM 611 C GLU A 64 19.616 1.675 -3.796 1.00 74.42 C ATOM 612 O GLU A 64 20.778 1.667 -3.402 1.00 40.32 O ATOM 613 CB GLU A 64 18.656 3.577 -5.217 1.00 2.03 C ATOM 614 CG GLU A 64 19.771 4.621 -4.957 1.00 1.03 C ATOM 615 CD GLU A 64 19.407 6.104 -5.151 1.00 63.31 C ATOM 616 OE1 GLU A 64 19.314 6.561 -6.311 1.00 4.53 O1- ATOM 617 OE2 GLU A 64 19.369 6.884 -4.168 1.00 34.43 O ATOM 0 H GLU A 64 17.377 1.603 -6.011 1.00 34.34 H new ATOM 0 HA GLU A 64 20.148 2.171 -5.815 1.00 3.34 H new ATOM 0 HB2 GLU A 64 18.179 3.777 -6.177 1.00 2.03 H new ATOM 0 HB3 GLU A 64 17.883 3.664 -4.453 1.00 2.03 H new ATOM 0 HG2 GLU A 64 20.123 4.491 -3.934 1.00 1.03 H new ATOM 0 HG3 GLU A 64 20.609 4.390 -5.614 1.00 1.03 H new ATOM 624 N ALA A 65 18.617 1.226 -3.036 1.00 20.40 N ATOM 625 CA ALA A 65 18.777 0.801 -1.660 1.00 53.12 C ATOM 626 C ALA A 65 19.345 -0.613 -1.514 1.00 43.31 C ATOM 627 O ALA A 65 19.790 -0.958 -0.419 1.00 1.53 O ATOM 628 CB ALA A 65 17.413 0.865 -0.985 1.00 12.25 C ATOM 0 H ALA A 65 17.658 1.149 -3.374 1.00 20.40 H new ATOM 0 HA ALA A 65 19.499 1.470 -1.192 1.00 53.12 H new ATOM 0 HB1 ALA A 65 17.506 0.549 0.054 1.00 12.25 H new ATOM 0 HB2 ALA A 65 17.037 1.887 -1.021 1.00 12.25 H new ATOM 0 HB3 ALA A 65 16.719 0.204 -1.504 1.00 12.25 H new ATOM 634 N ALA A 66 19.286 -1.470 -2.538 1.00 14.41 N ATOM 635 CA ALA A 66 20.025 -2.728 -2.525 1.00 51.22 C ATOM 636 C ALA A 66 21.482 -2.508 -2.926 1.00 24.32 C ATOM 637 O ALA A 66 22.343 -3.281 -2.503 1.00 5.23 O ATOM 638 CB ALA A 66 19.384 -3.742 -3.472 1.00 55.04 C ATOM 0 H ALA A 66 18.735 -1.313 -3.382 1.00 14.41 H new ATOM 0 HA ALA A 66 19.993 -3.119 -1.508 1.00 51.22 H new ATOM 0 HB1 ALA A 66 19.951 -4.673 -3.447 1.00 55.04 H new ATOM 0 HB2 ALA A 66 18.358 -3.934 -3.159 1.00 55.04 H new ATOM 0 HB3 ALA A 66 19.386 -3.344 -4.487 1.00 55.04 H new ATOM 644 N ALA A 67 21.752 -1.505 -3.764 1.00 13.15 N ATOM 645 CA ALA A 67 23.074 -1.221 -4.295 1.00 71.42 C ATOM 646 C ALA A 67 23.956 -0.404 -3.348 1.00 55.54 C ATOM 647 O ALA A 67 25.140 -0.240 -3.658 1.00 25.11 O ATOM 648 CB ALA A 67 22.901 -0.462 -5.604 1.00 42.34 C ATOM 0 H ALA A 67 21.037 -0.857 -4.096 1.00 13.15 H new ATOM 0 HA ALA A 67 23.584 -2.174 -4.437 1.00 71.42 H new ATOM 0 HB1 ALA A 67 23.880 -0.235 -6.025 1.00 42.34 H new ATOM 0 HB2 ALA A 67 22.336 -1.074 -6.307 1.00 42.34 H new ATOM 0 HB3 ALA A 67 22.363 0.467 -5.417 1.00 42.34 H new ATOM 654 N ASP A 68 23.403 0.095 -2.236 1.00 64.13 N ATOM 655 CA ASP A 68 24.074 0.997 -1.310 1.00 64.23 C ATOM 656 C ASP A 68 25.343 0.319 -0.781 1.00 13.11 C ATOM 657 O ASP A 68 25.313 -0.888 -0.522 1.00 20.22 O ATOM 658 CB ASP A 68 23.089 1.326 -0.174 1.00 41.34 C ATOM 659 CG ASP A 68 23.748 1.987 1.038 1.00 33.43 C ATOM 660 OD1 ASP A 68 24.409 1.275 1.820 1.00 41.24 O ATOM 661 OD2 ASP A 68 23.573 3.214 1.245 1.00 34.21 O1- ATOM 0 H ASP A 68 22.449 -0.128 -1.953 1.00 64.13 H new ATOM 0 HA ASP A 68 24.372 1.924 -1.799 1.00 64.23 H new ATOM 0 HB2 ASP A 68 22.311 1.986 -0.559 1.00 41.34 H new ATOM 0 HB3 ASP A 68 22.598 0.407 0.147 1.00 41.34 H new ATOM 666 N PRO A 69 26.439 1.065 -0.555 1.00 21.24 N ATOM 667 CA PRO A 69 27.744 0.485 -0.272 1.00 24.34 C ATOM 668 C PRO A 69 27.739 -0.373 0.998 1.00 5.22 C ATOM 669 O PRO A 69 28.384 -1.431 1.032 1.00 51.05 O ATOM 670 CB PRO A 69 28.723 1.662 -0.188 1.00 12.23 C ATOM 671 CG PRO A 69 27.824 2.865 0.081 1.00 53.11 C ATOM 672 CD PRO A 69 26.555 2.507 -0.677 1.00 74.35 C ATOM 0 HA PRO A 69 28.042 -0.208 -1.059 1.00 24.34 H new ATOM 0 HB2 PRO A 69 29.451 1.520 0.611 1.00 12.23 H new ATOM 0 HB3 PRO A 69 29.285 1.782 -1.114 1.00 12.23 H new ATOM 0 HG2 PRO A 69 27.636 3.000 1.146 1.00 53.11 H new ATOM 0 HG3 PRO A 69 28.267 3.792 -0.284 1.00 53.11 H new ATOM 0 HD2 PRO A 69 25.686 3.010 -0.252 1.00 74.35 H new ATOM 0 HD3 PRO A 69 26.620 2.811 -1.722 1.00 74.35 H new ATOM 680 N ALA A 70 27.021 0.065 2.034 1.00 60.33 N ATOM 681 CA ALA A 70 26.956 -0.657 3.289 1.00 20.32 C ATOM 682 C ALA A 70 26.107 -1.909 3.119 1.00 72.42 C ATOM 683 O ALA A 70 26.465 -2.955 3.658 1.00 4.33 O ATOM 684 CB ALA A 70 26.394 0.247 4.385 1.00 3.14 C ATOM 0 H ALA A 70 26.474 0.926 2.019 1.00 60.33 H new ATOM 0 HA ALA A 70 27.960 -0.962 3.586 1.00 20.32 H new ATOM 0 HB1 ALA A 70 26.349 -0.305 5.324 1.00 3.14 H new ATOM 0 HB2 ALA A 70 27.040 1.117 4.506 1.00 3.14 H new ATOM 0 HB3 ALA A 70 25.392 0.574 4.108 1.00 3.14 H new ATOM 690 N VAL A 71 25.015 -1.832 2.354 1.00 0.41 N ATOM 691 CA VAL A 71 24.146 -2.969 2.111 1.00 22.30 C ATOM 692 C VAL A 71 24.936 -4.034 1.349 1.00 11.11 C ATOM 693 O VAL A 71 24.982 -5.181 1.800 1.00 3.51 O ATOM 694 CB VAL A 71 22.869 -2.500 1.388 1.00 52.43 C ATOM 695 CG1 VAL A 71 21.922 -3.668 1.084 1.00 45.41 C ATOM 696 CG2 VAL A 71 22.102 -1.500 2.272 1.00 34.21 C ATOM 0 H VAL A 71 24.715 -0.975 1.889 1.00 0.41 H new ATOM 0 HA VAL A 71 23.812 -3.425 3.043 1.00 22.30 H new ATOM 0 HB VAL A 71 23.186 -2.039 0.452 1.00 52.43 H new ATOM 0 HG11 VAL A 71 21.034 -3.294 0.574 1.00 45.41 H new ATOM 0 HG12 VAL A 71 22.429 -4.391 0.445 1.00 45.41 H new ATOM 0 HG13 VAL A 71 21.628 -4.150 2.016 1.00 45.41 H new ATOM 0 HG21 VAL A 71 21.201 -1.173 1.754 1.00 34.21 H new ATOM 0 HG22 VAL A 71 21.827 -1.981 3.211 1.00 34.21 H new ATOM 0 HG23 VAL A 71 22.735 -0.637 2.478 1.00 34.21 H new ATOM 706 N VAL A 72 25.588 -3.673 0.238 1.00 4.20 N ATOM 707 CA VAL A 72 26.312 -4.639 -0.582 1.00 32.45 C ATOM 708 C VAL A 72 27.440 -5.289 0.217 1.00 0.23 C ATOM 709 O VAL A 72 27.593 -6.515 0.167 1.00 45.15 O ATOM 710 CB VAL A 72 26.818 -4.026 -1.905 1.00 62.13 C ATOM 711 CG1 VAL A 72 25.645 -3.542 -2.759 1.00 72.33 C ATOM 712 CG2 VAL A 72 27.826 -2.884 -1.781 1.00 0.34 C ATOM 0 H VAL A 72 25.626 -2.715 -0.111 1.00 4.20 H new ATOM 0 HA VAL A 72 25.608 -5.422 -0.863 1.00 32.45 H new ATOM 0 HB VAL A 72 27.356 -4.850 -2.375 1.00 62.13 H new ATOM 0 HG11 VAL A 72 26.023 -3.113 -3.687 1.00 72.33 H new ATOM 0 HG12 VAL A 72 24.990 -4.383 -2.988 1.00 72.33 H new ATOM 0 HG13 VAL A 72 25.084 -2.784 -2.211 1.00 72.33 H new ATOM 0 HG21 VAL A 72 28.107 -2.537 -2.775 1.00 0.34 H new ATOM 0 HG22 VAL A 72 27.378 -2.062 -1.223 1.00 0.34 H new ATOM 0 HG23 VAL A 72 28.714 -3.238 -1.256 1.00 0.34 H new ATOM 722 N ALA A 73 28.212 -4.480 0.955 1.00 15.00 N ATOM 723 CA ALA A 73 29.308 -4.976 1.778 1.00 1.02 C ATOM 724 C ALA A 73 28.780 -5.951 2.830 1.00 20.21 C ATOM 725 O ALA A 73 29.247 -7.090 2.921 1.00 12.50 O ATOM 726 CB ALA A 73 30.052 -3.811 2.440 1.00 23.23 C ATOM 0 H ALA A 73 28.090 -3.468 0.994 1.00 15.00 H new ATOM 0 HA ALA A 73 30.012 -5.508 1.139 1.00 1.02 H new ATOM 0 HB1 ALA A 73 30.867 -4.200 3.051 1.00 23.23 H new ATOM 0 HB2 ALA A 73 30.457 -3.154 1.671 1.00 23.23 H new ATOM 0 HB3 ALA A 73 29.362 -3.250 3.070 1.00 23.23 H new ATOM 732 N ALA A 74 27.804 -5.510 3.626 1.00 51.31 N ATOM 733 CA ALA A 74 27.278 -6.295 4.725 1.00 22.41 C ATOM 734 C ALA A 74 26.629 -7.584 4.222 1.00 71.44 C ATOM 735 O ALA A 74 26.794 -8.605 4.873 1.00 54.42 O ATOM 736 CB ALA A 74 26.312 -5.453 5.558 1.00 12.44 C ATOM 0 H ALA A 74 27.361 -4.597 3.520 1.00 51.31 H new ATOM 0 HA ALA A 74 28.104 -6.592 5.371 1.00 22.41 H new ATOM 0 HB1 ALA A 74 25.923 -6.053 6.381 1.00 12.44 H new ATOM 0 HB2 ALA A 74 26.837 -4.586 5.958 1.00 12.44 H new ATOM 0 HB3 ALA A 74 25.486 -5.119 4.930 1.00 12.44 H new ATOM 742 N LYS A 75 25.948 -7.583 3.069 1.00 65.14 N ATOM 743 CA LYS A 75 25.409 -8.798 2.449 1.00 15.20 C ATOM 744 C LYS A 75 26.546 -9.770 2.143 1.00 12.22 C ATOM 745 O LYS A 75 26.509 -10.926 2.564 1.00 3.32 O ATOM 746 CB LYS A 75 24.623 -8.424 1.175 1.00 61.45 C ATOM 747 CG LYS A 75 23.718 -9.533 0.609 1.00 43.04 C ATOM 748 CD LYS A 75 24.473 -10.775 0.107 1.00 53.12 C ATOM 749 CE LYS A 75 23.790 -11.408 -1.104 1.00 14.31 C ATOM 750 NZ LYS A 75 24.456 -12.662 -1.495 1.00 21.40 N1+ ATOM 0 H LYS A 75 25.755 -6.734 2.538 1.00 65.14 H new ATOM 0 HA LYS A 75 24.722 -9.293 3.136 1.00 15.20 H new ATOM 0 HB2 LYS A 75 24.007 -7.551 1.391 1.00 61.45 H new ATOM 0 HB3 LYS A 75 25.334 -8.129 0.403 1.00 61.45 H new ATOM 0 HG2 LYS A 75 23.013 -9.839 1.382 1.00 43.04 H new ATOM 0 HG3 LYS A 75 23.132 -9.122 -0.213 1.00 43.04 H new ATOM 0 HD2 LYS A 75 25.494 -10.497 -0.156 1.00 53.12 H new ATOM 0 HD3 LYS A 75 24.539 -11.509 0.911 1.00 53.12 H new ATOM 0 HE2 LYS A 75 22.743 -11.606 -0.873 1.00 14.31 H new ATOM 0 HE3 LYS A 75 23.805 -10.709 -1.940 1.00 14.31 H new ATOM 0 HZ1 LYS A 75 23.971 -13.070 -2.320 1.00 21.40 H new ATOM 0 HZ2 LYS A 75 25.448 -12.467 -1.738 1.00 21.40 H new ATOM 0 HZ3 LYS A 75 24.419 -13.336 -0.704 1.00 21.40 H new ATOM 764 N ALA A 76 27.544 -9.308 1.382 1.00 60.21 N ATOM 765 CA ALA A 76 28.628 -10.162 0.914 1.00 35.35 C ATOM 766 C ALA A 76 29.385 -10.787 2.087 1.00 23.44 C ATOM 767 O ALA A 76 29.873 -11.910 1.971 1.00 4.10 O ATOM 768 CB ALA A 76 29.573 -9.363 0.011 1.00 13.11 C ATOM 0 H ALA A 76 27.618 -8.337 1.078 1.00 60.21 H new ATOM 0 HA ALA A 76 28.199 -10.978 0.332 1.00 35.35 H new ATOM 0 HB1 ALA A 76 30.380 -10.010 -0.334 1.00 13.11 H new ATOM 0 HB2 ALA A 76 29.020 -8.983 -0.848 1.00 13.11 H new ATOM 0 HB3 ALA A 76 29.992 -8.527 0.572 1.00 13.11 H new ATOM 774 N ALA A 77 29.484 -10.074 3.215 1.00 73.44 N ATOM 775 CA ALA A 77 30.049 -10.636 4.430 1.00 52.13 C ATOM 776 C ALA A 77 29.059 -11.538 5.171 1.00 31.24 C ATOM 777 O ALA A 77 29.481 -12.560 5.703 1.00 33.34 O ATOM 778 CB ALA A 77 30.548 -9.502 5.332 1.00 11.13 C ATOM 0 H ALA A 77 29.177 -9.105 3.304 1.00 73.44 H new ATOM 0 HA ALA A 77 30.889 -11.272 4.150 1.00 52.13 H new ATOM 0 HB1 ALA A 77 30.972 -9.922 6.244 1.00 11.13 H new ATOM 0 HB2 ALA A 77 31.312 -8.929 4.807 1.00 11.13 H new ATOM 0 HB3 ALA A 77 29.715 -8.847 5.588 1.00 11.13 H new ATOM 784 N LEU A 78 27.771 -11.190 5.230 1.00 74.21 N ATOM 785 CA LEU A 78 26.743 -11.963 5.922 1.00 64.51 C ATOM 786 C LEU A 78 26.746 -13.390 5.399 1.00 34.50 C ATOM 787 O LEU A 78 26.869 -14.313 6.197 1.00 21.41 O ATOM 788 CB LEU A 78 25.357 -11.300 5.784 1.00 64.15 C ATOM 789 CG LEU A 78 24.181 -12.132 6.340 1.00 65.12 C ATOM 790 CD1 LEU A 78 24.340 -12.443 7.833 1.00 52.04 C ATOM 791 CD2 LEU A 78 22.868 -11.358 6.142 1.00 23.32 C ATOM 0 H LEU A 78 27.409 -10.345 4.788 1.00 74.21 H new ATOM 0 HA LEU A 78 26.969 -11.987 6.988 1.00 64.51 H new ATOM 0 HB2 LEU A 78 25.377 -10.338 6.297 1.00 64.15 H new ATOM 0 HB3 LEU A 78 25.172 -11.095 4.730 1.00 64.15 H new ATOM 0 HG LEU A 78 24.169 -13.076 5.795 1.00 65.12 H new ATOM 0 HD11 LEU A 78 23.487 -13.030 8.175 1.00 52.04 H new ATOM 0 HD12 LEU A 78 25.257 -13.010 7.991 1.00 52.04 H new ATOM 0 HD13 LEU A 78 24.388 -11.511 8.396 1.00 52.04 H new ATOM 0 HD21 LEU A 78 22.037 -11.945 6.534 1.00 23.32 H new ATOM 0 HD22 LEU A 78 22.923 -10.407 6.672 1.00 23.32 H new ATOM 0 HD23 LEU A 78 22.712 -11.173 5.079 1.00 23.32 H new ATOM 803 N ASP A 79 26.705 -13.584 4.080 1.00 12.33 N ATOM 804 CA ASP A 79 26.604 -14.928 3.495 1.00 14.05 C ATOM 805 C ASP A 79 27.911 -15.735 3.616 1.00 73.33 C ATOM 806 O ASP A 79 27.997 -16.880 3.161 1.00 51.34 O ATOM 807 CB ASP A 79 26.157 -14.829 2.030 1.00 21.31 C ATOM 808 CG ASP A 79 25.404 -16.076 1.521 1.00 25.42 C ATOM 809 OD1 ASP A 79 24.966 -16.941 2.319 1.00 3.04 O1- ATOM 810 OD2 ASP A 79 25.134 -16.151 0.298 1.00 23.50 O ATOM 0 H ASP A 79 26.740 -12.830 3.394 1.00 12.33 H new ATOM 0 HA ASP A 79 25.854 -15.474 4.068 1.00 14.05 H new ATOM 0 HB2 ASP A 79 25.514 -13.956 1.915 1.00 21.31 H new ATOM 0 HB3 ASP A 79 27.033 -14.665 1.403 1.00 21.31 H new ATOM 815 N ALA A 80 28.945 -15.157 4.233 1.00 22.30 N ATOM 816 CA ALA A 80 30.236 -15.776 4.510 1.00 54.41 C ATOM 817 C ALA A 80 30.520 -15.877 6.018 1.00 54.21 C ATOM 818 O ALA A 80 31.521 -16.472 6.416 1.00 42.34 O ATOM 819 CB ALA A 80 31.309 -14.956 3.786 1.00 11.24 C ATOM 0 H ALA A 80 28.898 -14.195 4.569 1.00 22.30 H new ATOM 0 HA ALA A 80 30.236 -16.803 4.145 1.00 54.41 H new ATOM 0 HB1 ALA A 80 32.290 -15.394 3.973 1.00 11.24 H new ATOM 0 HB2 ALA A 80 31.109 -14.960 2.715 1.00 11.24 H new ATOM 0 HB3 ALA A 80 31.293 -13.930 4.154 1.00 11.24 H new ATOM 825 N VAL A 81 29.668 -15.298 6.870 1.00 11.00 N ATOM 826 CA VAL A 81 29.831 -15.252 8.323 1.00 0.22 C ATOM 827 C VAL A 81 28.472 -15.559 8.989 1.00 23.32 C ATOM 828 O VAL A 81 28.226 -15.218 10.147 1.00 51.04 O ATOM 829 CB VAL A 81 30.511 -13.919 8.748 1.00 53.15 C ATOM 830 CG1 VAL A 81 30.999 -13.954 10.197 1.00 62.31 C ATOM 831 CG2 VAL A 81 31.759 -13.561 7.913 1.00 60.32 C ATOM 0 H VAL A 81 28.817 -14.833 6.554 1.00 11.00 H new ATOM 0 HA VAL A 81 30.514 -16.024 8.679 1.00 0.22 H new ATOM 0 HB VAL A 81 29.724 -13.180 8.596 1.00 53.15 H new ATOM 0 HG11 VAL A 81 31.466 -13.001 10.447 1.00 62.31 H new ATOM 0 HG12 VAL A 81 30.153 -14.128 10.862 1.00 62.31 H new ATOM 0 HG13 VAL A 81 31.726 -14.757 10.317 1.00 62.31 H new ATOM 0 HG21 VAL A 81 32.177 -12.619 8.269 1.00 60.32 H new ATOM 0 HG22 VAL A 81 32.504 -14.350 8.015 1.00 60.32 H new ATOM 0 HG23 VAL A 81 31.479 -13.460 6.864 1.00 60.32 H new ATOM 841 N GLU A 82 27.573 -16.234 8.271 1.00 72.21 N ATOM 842 CA GLU A 82 26.334 -16.772 8.811 1.00 24.10 C ATOM 843 C GLU A 82 26.668 -18.032 9.626 1.00 24.21 C ATOM 844 O GLU A 82 27.825 -18.271 9.990 1.00 35.10 O ATOM 845 CB GLU A 82 25.303 -16.990 7.675 1.00 65.24 C ATOM 846 CG GLU A 82 23.983 -16.316 8.064 1.00 53.44 C ATOM 847 CD GLU A 82 22.870 -16.345 7.005 1.00 25.11 C ATOM 848 OE1 GLU A 82 22.932 -17.112 6.015 1.00 41.43 O1- ATOM 849 OE2 GLU A 82 21.883 -15.602 7.203 1.00 2.11 O ATOM 0 H GLU A 82 27.693 -16.423 7.276 1.00 72.21 H new ATOM 0 HA GLU A 82 25.854 -16.070 9.493 1.00 24.10 H new ATOM 0 HB2 GLU A 82 25.678 -16.572 6.741 1.00 65.24 H new ATOM 0 HB3 GLU A 82 25.147 -18.056 7.508 1.00 65.24 H new ATOM 0 HG2 GLU A 82 23.608 -16.794 8.969 1.00 53.44 H new ATOM 0 HG3 GLU A 82 24.190 -15.276 8.315 1.00 53.44 H new ATOM 856 N GLY A 83 25.683 -18.855 9.972 1.00 55.51 N ATOM 857 CA GLY A 83 25.959 -20.197 10.464 1.00 72.13 C ATOM 858 C GLY A 83 26.061 -20.294 11.975 1.00 0.32 C ATOM 859 O GLY A 83 26.480 -21.335 12.486 1.00 74.25 O ATOM 0 H GLY A 83 24.693 -18.617 9.921 1.00 55.51 H new ATOM 0 HA2 GLY A 83 25.172 -20.868 10.120 1.00 72.13 H new ATOM 0 HA3 GLY A 83 26.892 -20.549 10.024 1.00 72.13 H new ATOM 863 N GLY A 84 25.703 -19.238 12.708 1.00 61.32 N ATOM 864 CA GLY A 84 25.956 -19.181 14.143 1.00 54.01 C ATOM 865 C GLY A 84 27.424 -18.878 14.422 1.00 22.35 C ATOM 866 O GLY A 84 27.940 -19.253 15.477 1.00 40.02 O ATOM 0 H GLY A 84 25.238 -18.413 12.329 1.00 61.32 H new ATOM 0 HA2 GLY A 84 25.329 -18.414 14.597 1.00 54.01 H new ATOM 0 HA3 GLY A 84 25.682 -20.130 14.603 1.00 54.01 H new ATOM 870 N SER A 85 28.113 -18.243 13.470 1.00 74.25 N ATOM 871 CA SER A 85 29.447 -17.708 13.668 1.00 34.42 C ATOM 872 C SER A 85 29.423 -16.688 14.818 1.00 12.43 C ATOM 873 O SER A 85 28.372 -16.134 15.145 1.00 15.03 O ATOM 874 CB SER A 85 29.893 -17.082 12.342 1.00 34.23 C ATOM 875 OG SER A 85 31.295 -16.910 12.342 1.00 43.34 O ATOM 0 H SER A 85 27.748 -18.088 12.530 1.00 74.25 H new ATOM 0 HA SER A 85 30.159 -18.485 13.948 1.00 34.42 H new ATOM 0 HB2 SER A 85 29.596 -17.720 11.510 1.00 34.23 H new ATOM 0 HB3 SER A 85 29.399 -16.121 12.199 1.00 34.23 H new ATOM 0 HG SER A 85 31.594 -16.663 11.442 1.00 43.34 H new ATOM 881 N HIS A 86 30.578 -16.387 15.416 1.00 3.12 N ATOM 882 CA HIS A 86 30.678 -15.399 16.495 1.00 45.01 C ATOM 883 C HIS A 86 30.151 -14.042 16.019 1.00 31.21 C ATOM 884 O HIS A 86 29.311 -13.419 16.668 1.00 53.42 O ATOM 885 CB HIS A 86 32.134 -15.280 16.970 1.00 2.22 C ATOM 886 CG HIS A 86 32.661 -16.543 17.604 1.00 53.24 C ATOM 887 ND1 HIS A 86 32.391 -16.978 18.883 1.00 33.13 N ATOM 888 CD2 HIS A 86 33.486 -17.463 17.013 1.00 1.24 C ATOM 889 CE1 HIS A 86 33.042 -18.141 19.058 1.00 64.25 C ATOM 890 NE2 HIS A 86 33.716 -18.477 17.946 1.00 33.14 N ATOM 0 H HIS A 86 31.468 -16.819 15.168 1.00 3.12 H new ATOM 0 HA HIS A 86 30.068 -15.729 17.335 1.00 45.01 H new ATOM 0 HB2 HIS A 86 32.765 -15.017 16.121 1.00 2.22 H new ATOM 0 HB3 HIS A 86 32.209 -14.463 17.688 1.00 2.22 H new ATOM 0 HD2 HIS A 86 33.885 -17.414 16.011 1.00 1.24 H new ATOM 0 HE1 HIS A 86 33.025 -18.724 19.967 1.00 64.25 H new ATOM 0 HE2 HIS A 86 34.286 -19.312 17.809 1.00 33.14 H new ATOM 898 N ASN A 87 30.620 -13.628 14.845 1.00 54.05 N ATOM 899 CA ASN A 87 30.317 -12.355 14.204 1.00 74.52 C ATOM 900 C ASN A 87 28.955 -12.360 13.496 1.00 42.02 C ATOM 901 O ASN A 87 28.589 -11.351 12.893 1.00 23.13 O ATOM 902 CB ASN A 87 31.436 -12.060 13.197 1.00 71.34 C ATOM 903 CG ASN A 87 32.799 -11.912 13.862 1.00 34.12 C ATOM 904 OD1 ASN A 87 33.544 -12.885 13.929 1.00 21.20 O ATOM 905 ND2 ASN A 87 33.154 -10.756 14.386 1.00 35.23 N ATOM 0 H ASN A 87 31.254 -14.202 14.288 1.00 54.05 H new ATOM 0 HA ASN A 87 30.260 -11.581 14.970 1.00 74.52 H new ATOM 0 HB2 ASN A 87 31.480 -12.864 12.462 1.00 71.34 H new ATOM 0 HB3 ASN A 87 31.199 -11.145 12.654 1.00 71.34 H new ATOM 0 HD21 ASN A 87 34.056 -10.663 14.853 1.00 35.23 H new ATOM 0 HD22 ASN A 87 32.527 -9.954 14.324 1.00 35.23 H new ATOM 912 N TYR A 88 28.201 -13.470 13.526 1.00 23.54 N ATOM 913 CA TYR A 88 26.945 -13.604 12.790 1.00 40.01 C ATOM 914 C TYR A 88 25.948 -12.523 13.221 1.00 15.20 C ATOM 915 O TYR A 88 25.265 -11.952 12.375 1.00 14.22 O ATOM 916 CB TYR A 88 26.367 -15.023 12.957 1.00 24.44 C ATOM 917 CG TYR A 88 24.956 -15.250 12.430 1.00 2.12 C ATOM 918 CD1 TYR A 88 24.501 -14.646 11.242 1.00 33.53 C ATOM 919 CD2 TYR A 88 24.054 -16.006 13.199 1.00 74.24 C ATOM 920 CE1 TYR A 88 23.140 -14.729 10.884 1.00 60.51 C ATOM 921 CE2 TYR A 88 22.697 -16.090 12.849 1.00 54.11 C ATOM 922 CZ TYR A 88 22.226 -15.449 11.685 1.00 52.41 C ATOM 923 OH TYR A 88 20.890 -15.387 11.440 1.00 74.12 O ATOM 0 H TYR A 88 28.451 -14.299 14.065 1.00 23.54 H new ATOM 0 HA TYR A 88 27.143 -13.457 11.728 1.00 40.01 H new ATOM 0 HB2 TYR A 88 27.035 -15.724 12.456 1.00 24.44 H new ATOM 0 HB3 TYR A 88 26.379 -15.273 14.018 1.00 24.44 H new ATOM 0 HD1 TYR A 88 25.195 -14.119 10.605 1.00 33.53 H new ATOM 0 HD2 TYR A 88 24.411 -16.531 14.073 1.00 74.24 H new ATOM 0 HE1 TYR A 88 22.792 -14.237 9.988 1.00 60.51 H new ATOM 0 HE2 TYR A 88 22.013 -16.647 13.472 1.00 54.11 H new ATOM 0 HH TYR A 88 20.412 -15.945 12.088 1.00 74.12 H new ATOM 933 N GLY A 89 25.829 -12.223 14.515 1.00 1.42 N ATOM 934 CA GLY A 89 24.976 -11.137 14.996 1.00 11.10 C ATOM 935 C GLY A 89 25.426 -9.793 14.452 1.00 12.52 C ATOM 936 O GLY A 89 24.602 -9.089 13.872 1.00 22.50 O ATOM 0 H GLY A 89 26.319 -12.724 15.256 1.00 1.42 H new ATOM 0 HA2 GLY A 89 23.944 -11.324 14.698 1.00 11.10 H new ATOM 0 HA3 GLY A 89 24.994 -11.114 16.086 1.00 11.10 H new ATOM 940 N GLU A 90 26.713 -9.466 14.573 1.00 41.22 N ATOM 941 CA GLU A 90 27.271 -8.186 14.149 1.00 22.24 C ATOM 942 C GLU A 90 26.899 -7.910 12.694 1.00 52.42 C ATOM 943 O GLU A 90 26.312 -6.867 12.383 1.00 24.14 O ATOM 944 CB GLU A 90 28.801 -8.188 14.281 1.00 14.23 C ATOM 945 CG GLU A 90 29.333 -8.301 15.715 1.00 23.31 C ATOM 946 CD GLU A 90 30.733 -8.919 15.708 1.00 64.22 C ATOM 947 OE1 GLU A 90 31.548 -8.540 14.836 1.00 53.51 O1- ATOM 948 OE2 GLU A 90 30.966 -9.854 16.502 1.00 22.33 O ATOM 0 H GLU A 90 27.407 -10.096 14.976 1.00 41.22 H new ATOM 0 HA GLU A 90 26.858 -7.408 14.792 1.00 22.24 H new ATOM 0 HB2 GLU A 90 29.199 -9.018 13.697 1.00 14.23 H new ATOM 0 HB3 GLU A 90 29.189 -7.271 13.838 1.00 14.23 H new ATOM 0 HG2 GLU A 90 29.364 -7.315 16.179 1.00 23.31 H new ATOM 0 HG3 GLU A 90 28.659 -8.914 16.314 1.00 23.31 H new ATOM 955 N VAL A 91 27.250 -8.837 11.799 1.00 32.32 N ATOM 956 CA VAL A 91 27.069 -8.665 10.366 1.00 44.51 C ATOM 957 C VAL A 91 25.584 -8.702 9.999 1.00 43.43 C ATOM 958 O VAL A 91 25.134 -7.881 9.197 1.00 3.15 O ATOM 959 CB VAL A 91 27.948 -9.684 9.614 1.00 5.03 C ATOM 960 CG1 VAL A 91 27.437 -11.126 9.684 1.00 71.25 C ATOM 961 CG2 VAL A 91 28.152 -9.270 8.153 1.00 34.35 C ATOM 0 H VAL A 91 27.669 -9.731 12.055 1.00 32.32 H new ATOM 0 HA VAL A 91 27.408 -7.678 10.050 1.00 44.51 H new ATOM 0 HB VAL A 91 28.905 -9.671 10.136 1.00 5.03 H new ATOM 0 HG11 VAL A 91 28.112 -11.778 9.130 1.00 71.25 H new ATOM 0 HG12 VAL A 91 27.395 -11.447 10.725 1.00 71.25 H new ATOM 0 HG13 VAL A 91 26.440 -11.180 9.247 1.00 71.25 H new ATOM 0 HG21 VAL A 91 28.776 -10.008 7.649 1.00 34.35 H new ATOM 0 HG22 VAL A 91 27.185 -9.210 7.653 1.00 34.35 H new ATOM 0 HG23 VAL A 91 28.640 -8.296 8.116 1.00 34.35 H new ATOM 971 N LYS A 92 24.801 -9.599 10.611 1.00 1.34 N ATOM 972 CA LYS A 92 23.366 -9.691 10.357 1.00 25.42 C ATOM 973 C LYS A 92 22.702 -8.380 10.727 1.00 23.54 C ATOM 974 O LYS A 92 21.967 -7.822 9.915 1.00 63.55 O ATOM 975 CB LYS A 92 22.765 -10.909 11.074 1.00 53.01 C ATOM 976 CG LYS A 92 21.314 -11.254 10.696 1.00 34.30 C ATOM 977 CD LYS A 92 20.242 -10.777 11.690 1.00 5.30 C ATOM 978 CE LYS A 92 19.725 -9.365 11.389 1.00 73.25 C ATOM 979 NZ LYS A 92 18.563 -9.006 12.222 1.00 14.13 N1+ ATOM 0 H LYS A 92 25.146 -10.276 11.292 1.00 1.34 H new ATOM 0 HA LYS A 92 23.182 -9.853 9.295 1.00 25.42 H new ATOM 0 HB2 LYS A 92 23.392 -11.776 10.866 1.00 53.01 H new ATOM 0 HB3 LYS A 92 22.810 -10.734 12.149 1.00 53.01 H new ATOM 0 HG2 LYS A 92 21.098 -10.821 9.719 1.00 34.30 H new ATOM 0 HG3 LYS A 92 21.231 -12.336 10.590 1.00 34.30 H new ATOM 0 HD2 LYS A 92 19.405 -11.475 11.674 1.00 5.30 H new ATOM 0 HD3 LYS A 92 20.655 -10.798 12.698 1.00 5.30 H new ATOM 0 HE2 LYS A 92 20.525 -8.644 11.556 1.00 73.25 H new ATOM 0 HE3 LYS A 92 19.450 -9.298 10.337 1.00 73.25 H new ATOM 0 HZ1 LYS A 92 18.045 -8.222 11.776 1.00 14.13 H new ATOM 0 HZ2 LYS A 92 17.934 -9.829 12.313 1.00 14.13 H new ATOM 0 HZ3 LYS A 92 18.889 -8.714 13.165 1.00 14.13 H new ATOM 993 N ALA A 93 22.915 -7.899 11.952 1.00 61.11 N ATOM 994 CA ALA A 93 22.293 -6.680 12.439 1.00 34.41 C ATOM 995 C ALA A 93 22.726 -5.475 11.604 1.00 42.24 C ATOM 996 O ALA A 93 21.904 -4.584 11.365 1.00 20.20 O ATOM 997 CB ALA A 93 22.621 -6.480 13.922 1.00 23.44 C ATOM 0 H ALA A 93 23.527 -8.350 12.632 1.00 61.11 H new ATOM 0 HA ALA A 93 21.212 -6.773 12.338 1.00 34.41 H new ATOM 0 HB1 ALA A 93 22.150 -5.564 14.278 1.00 23.44 H new ATOM 0 HB2 ALA A 93 22.245 -7.328 14.495 1.00 23.44 H new ATOM 0 HB3 ALA A 93 23.701 -6.406 14.049 1.00 23.44 H new ATOM 1003 N ALA A 94 23.990 -5.439 11.166 1.00 33.30 N ATOM 1004 CA ALA A 94 24.521 -4.390 10.309 1.00 12.05 C ATOM 1005 C ALA A 94 23.798 -4.375 8.960 1.00 1.51 C ATOM 1006 O ALA A 94 23.299 -3.318 8.563 1.00 32.20 O ATOM 1007 CB ALA A 94 26.033 -4.574 10.137 1.00 21.13 C ATOM 0 H ALA A 94 24.678 -6.153 11.405 1.00 33.30 H new ATOM 0 HA ALA A 94 24.347 -3.422 10.780 1.00 12.05 H new ATOM 0 HB1 ALA A 94 26.425 -3.786 9.494 1.00 21.13 H new ATOM 0 HB2 ALA A 94 26.519 -4.523 11.111 1.00 21.13 H new ATOM 0 HB3 ALA A 94 26.232 -5.545 9.683 1.00 21.13 H new ATOM 1013 N TYR A 95 23.740 -5.524 8.277 1.00 71.32 N ATOM 1014 CA TYR A 95 23.072 -5.683 6.991 1.00 52.33 C ATOM 1015 C TYR A 95 21.617 -5.253 7.104 1.00 41.31 C ATOM 1016 O TYR A 95 21.188 -4.339 6.412 1.00 71.15 O ATOM 1017 CB TYR A 95 23.163 -7.139 6.498 1.00 3.21 C ATOM 1018 CG TYR A 95 22.285 -7.407 5.288 1.00 13.02 C ATOM 1019 CD1 TYR A 95 22.622 -6.845 4.042 1.00 74.15 C ATOM 1020 CD2 TYR A 95 21.089 -8.145 5.424 1.00 12.52 C ATOM 1021 CE1 TYR A 95 21.781 -7.032 2.933 1.00 61.35 C ATOM 1022 CE2 TYR A 95 20.251 -8.345 4.312 1.00 21.34 C ATOM 1023 CZ TYR A 95 20.602 -7.793 3.061 1.00 71.24 C ATOM 1024 OH TYR A 95 19.813 -7.983 1.972 1.00 41.32 O ATOM 0 H TYR A 95 24.168 -6.386 8.615 1.00 71.32 H new ATOM 0 HA TYR A 95 23.575 -5.048 6.262 1.00 52.33 H new ATOM 0 HB2 TYR A 95 24.199 -7.369 6.248 1.00 3.21 H new ATOM 0 HB3 TYR A 95 22.874 -7.810 7.307 1.00 3.21 H new ATOM 0 HD1 TYR A 95 23.530 -6.269 3.939 1.00 74.15 H new ATOM 0 HD2 TYR A 95 20.817 -8.557 6.384 1.00 12.52 H new ATOM 0 HE1 TYR A 95 22.038 -6.592 1.981 1.00 61.35 H new ATOM 0 HE2 TYR A 95 19.342 -8.919 4.415 1.00 21.34 H new ATOM 0 HH TYR A 95 19.291 -7.172 1.801 1.00 41.32 H new ATOM 1034 N GLU A 96 20.861 -5.911 7.979 1.00 5.03 N ATOM 1035 CA GLU A 96 19.430 -5.772 8.117 1.00 64.14 C ATOM 1036 C GLU A 96 19.073 -4.309 8.400 1.00 11.51 C ATOM 1037 O GLU A 96 18.260 -3.705 7.682 1.00 22.12 O ATOM 1038 CB GLU A 96 19.034 -6.776 9.214 1.00 71.11 C ATOM 1039 CG GLU A 96 17.577 -7.216 9.189 1.00 43.24 C ATOM 1040 CD GLU A 96 16.688 -6.424 10.152 1.00 73.45 C ATOM 1041 OE1 GLU A 96 16.698 -6.748 11.365 1.00 31.10 O1- ATOM 1042 OE2 GLU A 96 15.994 -5.471 9.736 1.00 54.15 O ATOM 0 H GLU A 96 21.255 -6.584 8.637 1.00 5.03 H new ATOM 0 HA GLU A 96 18.866 -6.004 7.214 1.00 64.14 H new ATOM 0 HB2 GLU A 96 19.666 -7.659 9.122 1.00 71.11 H new ATOM 0 HB3 GLU A 96 19.247 -6.331 10.186 1.00 71.11 H new ATOM 0 HG2 GLU A 96 17.190 -7.108 8.176 1.00 43.24 H new ATOM 0 HG3 GLU A 96 17.520 -8.275 9.441 1.00 43.24 H new ATOM 1049 N ALA A 97 19.753 -3.707 9.389 1.00 42.55 N ATOM 1050 CA ALA A 97 19.560 -2.303 9.711 1.00 74.41 C ATOM 1051 C ALA A 97 19.812 -1.412 8.500 1.00 73.12 C ATOM 1052 O ALA A 97 18.995 -0.527 8.236 1.00 40.44 O ATOM 1053 CB ALA A 97 20.477 -1.890 10.855 1.00 55.42 C ATOM 0 H ALA A 97 20.441 -4.181 9.975 1.00 42.55 H new ATOM 0 HA ALA A 97 18.522 -2.176 10.017 1.00 74.41 H new ATOM 0 HB1 ALA A 97 20.321 -0.836 11.084 1.00 55.42 H new ATOM 0 HB2 ALA A 97 20.252 -2.490 11.737 1.00 55.42 H new ATOM 0 HB3 ALA A 97 21.516 -2.048 10.564 1.00 55.42 H new ATOM 1059 N ALA A 98 20.925 -1.623 7.788 1.00 11.13 N ATOM 1060 CA ALA A 98 21.279 -0.802 6.643 1.00 54.15 C ATOM 1061 C ALA A 98 20.325 -1.010 5.471 1.00 12.25 C ATOM 1062 O ALA A 98 20.025 -0.056 4.764 1.00 64.14 O ATOM 1063 CB ALA A 98 22.726 -1.041 6.214 1.00 43.14 C ATOM 0 H ALA A 98 21.596 -2.364 7.994 1.00 11.13 H new ATOM 0 HA ALA A 98 21.185 0.237 6.959 1.00 54.15 H new ATOM 0 HB1 ALA A 98 22.959 -0.412 5.355 1.00 43.14 H new ATOM 0 HB2 ALA A 98 23.395 -0.793 7.038 1.00 43.14 H new ATOM 0 HB3 ALA A 98 22.857 -2.089 5.943 1.00 43.14 H new ATOM 1069 N PHE A 99 19.796 -2.217 5.281 1.00 32.33 N ATOM 1070 CA PHE A 99 18.847 -2.531 4.222 1.00 13.02 C ATOM 1071 C PHE A 99 17.588 -1.686 4.450 1.00 4.32 C ATOM 1072 O PHE A 99 17.104 -1.001 3.535 1.00 22.24 O ATOM 1073 CB PHE A 99 18.594 -4.051 4.237 1.00 42.11 C ATOM 1074 CG PHE A 99 17.771 -4.606 3.091 1.00 74.12 C ATOM 1075 CD1 PHE A 99 18.393 -4.968 1.880 1.00 53.03 C ATOM 1076 CD2 PHE A 99 16.392 -4.840 3.257 1.00 4.01 C ATOM 1077 CE1 PHE A 99 17.639 -5.526 0.832 1.00 54.53 C ATOM 1078 CE2 PHE A 99 15.636 -5.386 2.205 1.00 52.44 C ATOM 1079 CZ PHE A 99 16.258 -5.725 0.990 1.00 15.24 C ATOM 0 H PHE A 99 20.021 -3.018 5.872 1.00 32.33 H new ATOM 0 HA PHE A 99 19.221 -2.285 3.228 1.00 13.02 H new ATOM 0 HB2 PHE A 99 19.559 -4.558 4.243 1.00 42.11 H new ATOM 0 HB3 PHE A 99 18.094 -4.306 5.172 1.00 42.11 H new ATOM 0 HD1 PHE A 99 19.455 -4.816 1.756 1.00 53.03 H new ATOM 0 HD2 PHE A 99 15.914 -4.599 4.195 1.00 4.01 H new ATOM 0 HE1 PHE A 99 18.122 -5.801 -0.094 1.00 54.53 H new ATOM 0 HE2 PHE A 99 14.575 -5.545 2.330 1.00 52.44 H new ATOM 0 HZ PHE A 99 15.675 -6.138 0.180 1.00 15.24 H new ATOM 1089 N ASN A 100 17.088 -1.668 5.696 1.00 71.14 N ATOM 1090 CA ASN A 100 15.988 -0.788 6.059 1.00 0.04 C ATOM 1091 C ASN A 100 16.373 0.660 5.848 1.00 5.15 C ATOM 1092 O ASN A 100 15.572 1.436 5.329 1.00 74.23 O ATOM 1093 CB ASN A 100 15.601 -0.917 7.528 1.00 13.02 C ATOM 1094 CG ASN A 100 15.325 -2.335 7.949 1.00 4.42 C ATOM 1095 OD1 ASN A 100 14.666 -3.085 7.234 1.00 20.12 O ATOM 1096 ND2 ASN A 100 15.883 -2.694 9.085 1.00 74.35 N ATOM 0 H ASN A 100 17.432 -2.252 6.458 1.00 71.14 H new ATOM 0 HA ASN A 100 15.152 -1.083 5.425 1.00 0.04 H new ATOM 0 HB2 ASN A 100 16.403 -0.512 8.145 1.00 13.02 H new ATOM 0 HB3 ASN A 100 14.716 -0.310 7.718 1.00 13.02 H new ATOM 0 HD21 ASN A 100 15.781 -3.651 9.423 1.00 74.35 H new ATOM 0 HD22 ASN A 100 16.418 -2.015 9.627 1.00 74.35 H new ATOM 1103 N ASN A 101 17.568 1.054 6.307 1.00 63.14 N ATOM 1104 CA ASN A 101 17.885 2.463 6.359 1.00 51.24 C ATOM 1105 C ASN A 101 18.025 3.005 4.945 1.00 42.02 C ATOM 1106 O ASN A 101 17.673 4.155 4.708 1.00 41.23 O ATOM 1107 CB ASN A 101 19.098 2.803 7.243 1.00 4.42 C ATOM 1108 CG ASN A 101 20.442 3.090 6.582 1.00 25.23 C ATOM 1109 OD1 ASN A 101 21.443 2.497 6.958 1.00 24.10 O ATOM 1110 ND2 ASN A 101 20.538 4.044 5.680 1.00 33.43 N ATOM 0 H ASN A 101 18.303 0.428 6.636 1.00 63.14 H new ATOM 0 HA ASN A 101 17.052 2.964 6.852 1.00 51.24 H new ATOM 0 HB2 ASN A 101 18.834 3.675 7.842 1.00 4.42 H new ATOM 0 HB3 ASN A 101 19.243 1.973 7.935 1.00 4.42 H new ATOM 0 HD21 ASN A 101 21.449 4.290 5.293 1.00 33.43 H new ATOM 0 HD22 ASN A 101 19.701 4.537 5.368 1.00 33.43 H new ATOM 1117 N ALA A 102 18.578 2.208 4.028 1.00 13.10 N ATOM 1118 CA ALA A 102 18.757 2.563 2.637 1.00 40.34 C ATOM 1119 C ALA A 102 17.381 2.683 1.990 1.00 12.50 C ATOM 1120 O ALA A 102 17.118 3.696 1.346 1.00 51.52 O ATOM 1121 CB ALA A 102 19.643 1.524 1.942 1.00 32.42 C ATOM 0 H ALA A 102 18.920 1.273 4.249 1.00 13.10 H new ATOM 0 HA ALA A 102 19.265 3.522 2.542 1.00 40.34 H new ATOM 0 HB1 ALA A 102 19.773 1.798 0.895 1.00 32.42 H new ATOM 0 HB2 ALA A 102 20.616 1.490 2.432 1.00 32.42 H new ATOM 0 HB3 ALA A 102 19.171 0.543 2.004 1.00 32.42 H new ATOM 1127 N PHE A 103 16.484 1.708 2.211 1.00 4.42 N ATOM 1128 CA PHE A 103 15.101 1.812 1.742 1.00 73.34 C ATOM 1129 C PHE A 103 14.466 3.125 2.210 1.00 21.11 C ATOM 1130 O PHE A 103 13.940 3.895 1.398 1.00 31.43 O ATOM 1131 CB PHE A 103 14.305 0.595 2.225 1.00 52.33 C ATOM 1132 CG PHE A 103 12.800 0.695 2.065 1.00 63.32 C ATOM 1133 CD1 PHE A 103 12.214 0.611 0.789 1.00 20.44 C ATOM 1134 CD2 PHE A 103 11.978 0.828 3.200 1.00 23.20 C ATOM 1135 CE1 PHE A 103 10.817 0.654 0.648 1.00 21.33 C ATOM 1136 CE2 PHE A 103 10.581 0.863 3.058 1.00 61.11 C ATOM 1137 CZ PHE A 103 9.997 0.776 1.782 1.00 33.31 C ATOM 0 H PHE A 103 16.695 0.844 2.710 1.00 4.42 H new ATOM 0 HA PHE A 103 15.089 1.821 0.652 1.00 73.34 H new ATOM 0 HB2 PHE A 103 14.653 -0.284 1.682 1.00 52.33 H new ATOM 0 HB3 PHE A 103 14.531 0.429 3.278 1.00 52.33 H new ATOM 0 HD1 PHE A 103 12.840 0.513 -0.085 1.00 20.44 H new ATOM 0 HD2 PHE A 103 12.422 0.903 4.182 1.00 23.20 H new ATOM 0 HE1 PHE A 103 10.372 0.593 -0.334 1.00 21.33 H new ATOM 0 HE2 PHE A 103 9.953 0.957 3.932 1.00 61.11 H new ATOM 0 HZ PHE A 103 8.923 0.803 1.674 1.00 33.31 H new ATOM 1147 N ASN A 104 14.542 3.405 3.517 1.00 1.04 N ATOM 1148 CA ASN A 104 14.025 4.641 4.087 1.00 44.12 C ATOM 1149 C ASN A 104 14.653 5.858 3.398 1.00 41.44 C ATOM 1150 O ASN A 104 13.930 6.764 2.989 1.00 42.02 O ATOM 1151 CB ASN A 104 14.268 4.735 5.606 1.00 45.22 C ATOM 1152 CG ASN A 104 14.110 6.188 6.057 1.00 63.23 C ATOM 1153 OD1 ASN A 104 15.086 6.875 6.356 1.00 61.45 O ATOM 1154 ND2 ASN A 104 12.904 6.728 5.977 1.00 4.01 N ATOM 0 H ASN A 104 14.964 2.778 4.202 1.00 1.04 H new ATOM 0 HA ASN A 104 12.948 4.634 3.918 1.00 44.12 H new ATOM 0 HB2 ASN A 104 13.561 4.099 6.139 1.00 45.22 H new ATOM 0 HB3 ASN A 104 15.267 4.374 5.849 1.00 45.22 H new ATOM 0 HD21 ASN A 104 12.777 7.723 6.164 1.00 4.01 H new ATOM 0 HD22 ASN A 104 12.102 6.149 5.728 1.00 4.01 H new ATOM 1161 N ALA A 105 15.983 5.908 3.317 1.00 33.20 N ATOM 1162 CA ALA A 105 16.730 7.061 2.845 1.00 1.53 C ATOM 1163 C ALA A 105 16.305 7.431 1.433 1.00 11.52 C ATOM 1164 O ALA A 105 15.934 8.579 1.175 1.00 1.31 O ATOM 1165 CB ALA A 105 18.233 6.766 2.892 1.00 14.01 C ATOM 0 H ALA A 105 16.580 5.126 3.586 1.00 33.20 H new ATOM 0 HA ALA A 105 16.517 7.907 3.498 1.00 1.53 H new ATOM 0 HB1 ALA A 105 18.786 7.636 2.536 1.00 14.01 H new ATOM 0 HB2 ALA A 105 18.528 6.543 3.917 1.00 14.01 H new ATOM 0 HB3 ALA A 105 18.456 5.909 2.256 1.00 14.01 H new ATOM 1171 N VAL A 106 16.339 6.449 0.539 1.00 60.23 N ATOM 1172 CA VAL A 106 15.993 6.621 -0.855 1.00 4.13 C ATOM 1173 C VAL A 106 14.547 7.103 -0.956 1.00 20.51 C ATOM 1174 O VAL A 106 14.295 8.168 -1.531 1.00 24.43 O ATOM 1175 CB VAL A 106 16.306 5.317 -1.611 1.00 25.44 C ATOM 1176 CG1 VAL A 106 15.881 5.405 -3.074 1.00 32.12 C ATOM 1177 CG2 VAL A 106 17.813 5.012 -1.586 1.00 62.14 C ATOM 0 H VAL A 106 16.614 5.495 0.774 1.00 60.23 H new ATOM 0 HA VAL A 106 16.592 7.393 -1.338 1.00 4.13 H new ATOM 0 HB VAL A 106 15.749 4.527 -1.106 1.00 25.44 H new ATOM 0 HG11 VAL A 106 16.116 4.468 -3.578 1.00 32.12 H new ATOM 0 HG12 VAL A 106 14.808 5.588 -3.131 1.00 32.12 H new ATOM 0 HG13 VAL A 106 16.415 6.222 -3.559 1.00 32.12 H new ATOM 0 HG21 VAL A 106 18.006 4.086 -2.127 1.00 62.14 H new ATOM 0 HG22 VAL A 106 18.357 5.829 -2.060 1.00 62.14 H new ATOM 0 HG23 VAL A 106 18.145 4.905 -0.553 1.00 62.14 H new ATOM 1187 N ARG A 107 13.595 6.376 -0.348 1.00 53.04 N ATOM 1188 CA ARG A 107 12.183 6.757 -0.442 1.00 13.11 C ATOM 1189 C ARG A 107 11.989 8.196 0.060 1.00 24.11 C ATOM 1190 O ARG A 107 11.209 8.949 -0.510 1.00 52.12 O ATOM 1191 CB ARG A 107 11.281 5.719 0.261 1.00 32.11 C ATOM 1192 CG ARG A 107 10.915 6.057 1.715 1.00 71.11 C ATOM 1193 CD ARG A 107 10.801 4.870 2.655 1.00 54.54 C ATOM 1194 NE ARG A 107 9.558 4.135 2.534 1.00 11.32 N ATOM 1195 CZ ARG A 107 8.348 4.576 2.910 1.00 24.22 C ATOM 1196 NH1 ARG A 107 8.200 5.777 3.460 1.00 4.31 N1+ ATOM 1197 NH2 ARG A 107 7.256 3.858 2.709 1.00 23.22 N ATOM 0 H ARG A 107 13.776 5.537 0.203 1.00 53.04 H new ATOM 0 HA ARG A 107 11.871 6.751 -1.486 1.00 13.11 H new ATOM 0 HB2 ARG A 107 10.361 5.610 -0.314 1.00 32.11 H new ATOM 0 HB3 ARG A 107 11.784 4.752 0.244 1.00 32.11 H new ATOM 0 HG2 ARG A 107 11.666 6.740 2.111 1.00 71.11 H new ATOM 0 HG3 ARG A 107 9.965 6.592 1.717 1.00 71.11 H new ATOM 0 HD2 ARG A 107 11.632 4.190 2.467 1.00 54.54 H new ATOM 0 HD3 ARG A 107 10.904 5.222 3.681 1.00 54.54 H new ATOM 0 HE ARG A 107 9.607 3.201 2.127 1.00 11.32 H new ATOM 0 HH11 ARG A 107 9.013 6.377 3.601 1.00 4.31 H new ATOM 0 HH12 ARG A 107 7.274 6.099 3.741 1.00 4.31 H new ATOM 0 HH21 ARG A 107 7.322 2.945 2.258 1.00 23.22 H new ATOM 0 HH22 ARG A 107 6.348 4.217 3.005 1.00 23.22 H new ATOM 1211 N ASN A 108 12.689 8.580 1.134 1.00 44.04 N ATOM 1212 CA ASN A 108 12.532 9.870 1.783 1.00 20.11 C ATOM 1213 C ASN A 108 12.947 10.973 0.823 1.00 3.02 C ATOM 1214 O ASN A 108 12.185 11.915 0.607 1.00 33.34 O ATOM 1215 CB ASN A 108 13.352 9.969 3.073 1.00 40.11 C ATOM 1216 CG ASN A 108 13.357 11.417 3.544 1.00 23.24 C ATOM 1217 OD1 ASN A 108 12.305 11.971 3.854 1.00 11.25 O ATOM 1218 ND2 ASN A 108 14.511 12.057 3.593 1.00 32.12 N ATOM 0 H ASN A 108 13.390 7.987 1.578 1.00 44.04 H new ATOM 0 HA ASN A 108 11.482 9.982 2.054 1.00 20.11 H new ATOM 0 HB2 ASN A 108 12.925 9.324 3.841 1.00 40.11 H new ATOM 0 HB3 ASN A 108 14.372 9.626 2.899 1.00 40.11 H new ATOM 0 HD21 ASN A 108 14.541 13.031 3.893 1.00 32.12 H new ATOM 0 HD22 ASN A 108 15.372 11.577 3.331 1.00 32.12 H new ATOM 1225 N LYS A 109 14.163 10.873 0.275 1.00 31.12 N ATOM 1226 CA LYS A 109 14.694 11.910 -0.596 1.00 64.33 C ATOM 1227 C LYS A 109 13.797 12.054 -1.809 1.00 65.14 C ATOM 1228 O LYS A 109 13.379 13.178 -2.081 1.00 4.01 O ATOM 1229 CB LYS A 109 16.162 11.633 -0.964 1.00 60.12 C ATOM 1230 CG LYS A 109 17.055 12.738 -0.381 1.00 20.34 C ATOM 1231 CD LYS A 109 18.535 12.337 -0.410 1.00 21.21 C ATOM 1232 CE LYS A 109 19.445 13.302 0.357 1.00 13.43 C ATOM 1233 NZ LYS A 109 19.218 13.260 1.818 1.00 4.01 N1+ ATOM 0 H LYS A 109 14.792 10.084 0.423 1.00 31.12 H new ATOM 0 HA LYS A 109 14.697 12.864 -0.069 1.00 64.33 H new ATOM 0 HB2 LYS A 109 16.468 10.661 -0.576 1.00 60.12 H new ATOM 0 HB3 LYS A 109 16.275 11.594 -2.047 1.00 60.12 H new ATOM 0 HG2 LYS A 109 16.915 13.658 -0.948 1.00 20.34 H new ATOM 0 HG3 LYS A 109 16.754 12.947 0.645 1.00 20.34 H new ATOM 0 HD2 LYS A 109 18.641 11.338 0.012 1.00 21.21 H new ATOM 0 HD3 LYS A 109 18.868 12.282 -1.446 1.00 21.21 H new ATOM 0 HE2 LYS A 109 20.486 13.057 0.148 1.00 13.43 H new ATOM 0 HE3 LYS A 109 19.278 14.317 -0.004 1.00 13.43 H new ATOM 0 HZ1 LYS A 109 19.925 13.853 2.296 1.00 4.01 H new ATOM 0 HZ2 LYS A 109 18.265 13.617 2.032 1.00 4.01 H new ATOM 0 HZ3 LYS A 109 19.304 12.280 2.155 1.00 4.01 H new ATOM 1247 N TYR A 110 13.431 10.949 -2.464 1.00 12.20 N ATOM 1248 CA TYR A 110 12.540 11.000 -3.614 1.00 53.13 C ATOM 1249 C TYR A 110 11.215 11.702 -3.298 1.00 61.34 C ATOM 1250 O TYR A 110 10.824 12.599 -4.047 1.00 22.33 O ATOM 1251 CB TYR A 110 12.304 9.595 -4.176 1.00 2.13 C ATOM 1252 CG TYR A 110 13.355 9.159 -5.177 1.00 1.02 C ATOM 1253 CD1 TYR A 110 13.396 9.782 -6.435 1.00 42.13 C ATOM 1254 CD2 TYR A 110 14.248 8.108 -4.895 1.00 11.03 C ATOM 1255 CE1 TYR A 110 14.307 9.344 -7.406 1.00 41.23 C ATOM 1256 CE2 TYR A 110 15.169 7.670 -5.865 1.00 4.41 C ATOM 1257 CZ TYR A 110 15.199 8.287 -7.131 1.00 71.31 C ATOM 1258 OH TYR A 110 16.037 7.831 -8.098 1.00 41.05 O ATOM 0 H TYR A 110 13.741 10.010 -2.213 1.00 12.20 H new ATOM 0 HA TYR A 110 13.034 11.600 -4.378 1.00 53.13 H new ATOM 0 HB2 TYR A 110 12.281 8.882 -3.352 1.00 2.13 H new ATOM 0 HB3 TYR A 110 11.324 9.563 -4.653 1.00 2.13 H new ATOM 0 HD1 TYR A 110 12.725 10.599 -6.654 1.00 42.13 H new ATOM 0 HD2 TYR A 110 14.226 7.633 -3.925 1.00 11.03 H new ATOM 0 HE1 TYR A 110 14.326 9.821 -8.375 1.00 41.23 H new ATOM 0 HE2 TYR A 110 15.851 6.863 -5.639 1.00 4.41 H new ATOM 0 HH TYR A 110 16.584 7.101 -7.739 1.00 41.05 H new ATOM 1268 N VAL A 111 10.530 11.338 -2.208 1.00 74.34 N ATOM 1269 CA VAL A 111 9.255 11.944 -1.808 1.00 53.55 C ATOM 1270 C VAL A 111 9.438 13.436 -1.549 1.00 51.44 C ATOM 1271 O VAL A 111 8.641 14.258 -2.010 1.00 44.12 O ATOM 1272 CB VAL A 111 8.700 11.225 -0.559 1.00 43.15 C ATOM 1273 CG1 VAL A 111 7.503 11.932 0.098 1.00 64.11 C ATOM 1274 CG2 VAL A 111 8.254 9.810 -0.925 1.00 42.03 C ATOM 0 H VAL A 111 10.849 10.607 -1.572 1.00 74.34 H new ATOM 0 HA VAL A 111 8.534 11.830 -2.617 1.00 53.55 H new ATOM 0 HB VAL A 111 9.521 11.226 0.158 1.00 43.15 H new ATOM 0 HG11 VAL A 111 7.176 11.361 0.967 1.00 64.11 H new ATOM 0 HG12 VAL A 111 7.799 12.933 0.412 1.00 64.11 H new ATOM 0 HG13 VAL A 111 6.685 12.004 -0.618 1.00 64.11 H new ATOM 0 HG21 VAL A 111 7.864 9.311 -0.038 1.00 42.03 H new ATOM 0 HG22 VAL A 111 7.475 9.859 -1.686 1.00 42.03 H new ATOM 0 HG23 VAL A 111 9.105 9.249 -1.313 1.00 42.03 H new ATOM 1284 N GLN A 112 10.463 13.805 -0.781 1.00 64.22 N ATOM 1285 CA GLN A 112 10.670 15.192 -0.416 1.00 12.12 C ATOM 1286 C GLN A 112 11.029 16.021 -1.658 1.00 13.21 C ATOM 1287 O GLN A 112 10.504 17.122 -1.805 1.00 35.33 O ATOM 1288 CB GLN A 112 11.757 15.295 0.659 1.00 31.24 C ATOM 1289 CG GLN A 112 11.357 14.770 2.050 1.00 21.45 C ATOM 1290 CD GLN A 112 10.438 15.726 2.813 1.00 4.15 C ATOM 1291 OE1 GLN A 112 10.858 16.812 3.214 1.00 0.22 O ATOM 1292 NE2 GLN A 112 9.199 15.338 3.065 1.00 14.34 N ATOM 0 H GLN A 112 11.157 13.159 -0.404 1.00 64.22 H new ATOM 0 HA GLN A 112 9.746 15.596 -0.002 1.00 12.12 H new ATOM 0 HB2 GLN A 112 12.634 14.745 0.319 1.00 31.24 H new ATOM 0 HB3 GLN A 112 12.053 16.340 0.754 1.00 31.24 H new ATOM 0 HG2 GLN A 112 10.857 13.808 1.938 1.00 21.45 H new ATOM 0 HG3 GLN A 112 12.258 14.595 2.638 1.00 21.45 H new ATOM 0 HE21 GLN A 112 8.868 14.435 2.725 1.00 14.34 H new ATOM 0 HE22 GLN A 112 8.574 15.942 3.599 1.00 14.34 H new ATOM 1301 N ARG A 113 11.876 15.520 -2.569 1.00 12.33 N ATOM 1302 CA ARG A 113 12.151 16.174 -3.854 1.00 34.31 C ATOM 1303 C ARG A 113 10.856 16.333 -4.651 1.00 71.13 C ATOM 1304 O ARG A 113 10.573 17.436 -5.119 1.00 71.41 O ATOM 1305 CB ARG A 113 13.187 15.381 -4.679 1.00 73.31 C ATOM 1306 CG ARG A 113 14.618 15.940 -4.678 1.00 34.42 C ATOM 1307 CD ARG A 113 15.436 15.712 -3.401 1.00 23.42 C ATOM 1308 NE ARG A 113 15.370 16.828 -2.441 1.00 0.55 N ATOM 1309 CZ ARG A 113 16.377 17.251 -1.663 1.00 4.00 C ATOM 1310 NH1 ARG A 113 17.532 16.589 -1.630 1.00 53.42 N1+ ATOM 1311 NH2 ARG A 113 16.229 18.354 -0.936 1.00 22.53 N ATOM 0 H ARG A 113 12.389 14.649 -2.434 1.00 12.33 H new ATOM 0 HA ARG A 113 12.569 17.159 -3.646 1.00 34.31 H new ATOM 0 HB2 ARG A 113 13.217 14.359 -4.302 1.00 73.31 H new ATOM 0 HB3 ARG A 113 12.839 15.330 -5.711 1.00 73.31 H new ATOM 0 HG2 ARG A 113 15.159 15.497 -5.514 1.00 34.42 H new ATOM 0 HG3 ARG A 113 14.566 17.013 -4.864 1.00 34.42 H new ATOM 0 HD2 ARG A 113 15.082 14.804 -2.912 1.00 23.42 H new ATOM 0 HD3 ARG A 113 16.477 15.542 -3.674 1.00 23.42 H new ATOM 0 HE ARG A 113 14.481 17.322 -2.361 1.00 0.55 H new ATOM 0 HH11 ARG A 113 17.657 15.752 -2.200 1.00 53.42 H new ATOM 0 HH12 ARG A 113 18.292 16.919 -1.035 1.00 53.42 H new ATOM 0 HH21 ARG A 113 15.352 18.874 -0.972 1.00 22.53 H new ATOM 0 HH22 ARG A 113 16.992 18.680 -0.343 1.00 22.53 H new ATOM 1325 N PHE A 114 10.057 15.268 -4.766 1.00 33.33 N ATOM 1326 CA PHE A 114 8.807 15.250 -5.519 1.00 65.32 C ATOM 1327 C PHE A 114 7.902 16.369 -5.016 1.00 60.32 C ATOM 1328 O PHE A 114 7.599 17.313 -5.749 1.00 1.11 O ATOM 1329 CB PHE A 114 8.151 13.860 -5.413 1.00 20.42 C ATOM 1330 CG PHE A 114 6.724 13.777 -5.919 1.00 61.44 C ATOM 1331 CD1 PHE A 114 6.444 14.036 -7.274 1.00 43.34 C ATOM 1332 CD2 PHE A 114 5.680 13.399 -5.049 1.00 40.51 C ATOM 1333 CE1 PHE A 114 5.132 13.915 -7.763 1.00 21.43 C ATOM 1334 CE2 PHE A 114 4.368 13.281 -5.542 1.00 31.13 C ATOM 1335 CZ PHE A 114 4.095 13.534 -6.896 1.00 55.14 C ATOM 0 H PHE A 114 10.270 14.373 -4.325 1.00 33.33 H new ATOM 0 HA PHE A 114 8.995 15.430 -6.577 1.00 65.32 H new ATOM 0 HB2 PHE A 114 8.759 13.146 -5.969 1.00 20.42 H new ATOM 0 HB3 PHE A 114 8.168 13.547 -4.369 1.00 20.42 H new ATOM 0 HD1 PHE A 114 7.241 14.329 -7.941 1.00 43.34 H new ATOM 0 HD2 PHE A 114 5.887 13.201 -4.008 1.00 40.51 H new ATOM 0 HE1 PHE A 114 4.922 14.115 -8.803 1.00 21.43 H new ATOM 0 HE2 PHE A 114 3.567 12.995 -4.876 1.00 31.13 H new ATOM 0 HZ PHE A 114 3.087 13.436 -7.271 1.00 55.14 H new ATOM 1345 N GLN A 115 7.523 16.321 -3.738 1.00 33.21 N ATOM 1346 CA GLN A 115 6.696 17.362 -3.151 1.00 71.14 C ATOM 1347 C GLN A 115 7.361 18.733 -3.246 1.00 1.12 C ATOM 1348 O GLN A 115 6.648 19.710 -3.440 1.00 42.12 O ATOM 1349 CB GLN A 115 6.350 17.026 -1.699 1.00 14.23 C ATOM 1350 CG GLN A 115 5.145 16.086 -1.638 1.00 72.14 C ATOM 1351 CD GLN A 115 4.779 15.756 -0.195 1.00 5.11 C ATOM 1352 OE1 GLN A 115 4.253 16.588 0.542 1.00 75.33 O ATOM 1353 NE2 GLN A 115 5.046 14.537 0.229 1.00 5.54 N ATOM 0 H GLN A 115 7.778 15.571 -3.095 1.00 33.21 H new ATOM 0 HA GLN A 115 5.771 17.407 -3.725 1.00 71.14 H new ATOM 0 HB2 GLN A 115 7.207 16.560 -1.214 1.00 14.23 H new ATOM 0 HB3 GLN A 115 6.132 17.942 -1.150 1.00 14.23 H new ATOM 0 HG2 GLN A 115 4.293 16.549 -2.136 1.00 72.14 H new ATOM 0 HG3 GLN A 115 5.369 15.167 -2.179 1.00 72.14 H new ATOM 0 HE21 GLN A 115 5.483 13.863 -0.399 1.00 5.54 H new ATOM 0 HE22 GLN A 115 4.816 14.268 1.186 1.00 5.54 H new