USER MOD reduce.3.24.130724 H: found=0, std=0, add=567, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 568 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 84 HIS : no HE2:sc= -0.169 K(o=0.63,f=-0.23) USER MOD Set 1.2: A 93 THR OG1 : rot 72:sc= 0.801 USER MOD Set 2.1: A 68 GLN :FLIP amide:sc= 0.297 F(o=-3.1!,f=0.92) USER MOD Set 2.2: A 71 GLN :FLIP amide:sc= 0.623 F(o=-4.9!,f=0.92) USER MOD Set 3.1: A 54 GLN : amide:sc= -0.195 K(o=-0.31,f=-1.5) USER MOD Set 3.2: A 55 GLN : amide:sc= -0.111 X(o=-0.31,f=-0.5) USER MOD Set 4.1: A 47 THR OG1 : rot 180:sc= 0.576 USER MOD Set 4.2: A 50 THR OG1 : rot 63:sc= 1.1 USER MOD Set 5.1: A 32 GLN : amide:sc= 0.641 K(o=1.7,f=-1.1) USER MOD Set 5.2: A 74 TYR OH : rot -12:sc= 1.02 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -0.415 X(o=-0.42,f=-0.24) USER MOD Single : A 39 GLN : amide:sc= -0.0172 X(o=-0.017,f=-0.1) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot -114:sc= -2.55! USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 58:sc= 0.146 USER MOD Single : A 66 THR OG1 : rot -77:sc= 0.501 USER MOD Single : A 70 HIS : no HE2:sc= -0.549 K(o=-0.55,f=-3.2!) USER MOD Single : A 77 GLN : amide:sc= -0.0223 X(o=-0.022,f=0.14) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD Single : A 83 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 97 THR OG1 : rot 180:sc= -0.0673 USER MOD ----------------------------------------------------------------- ATOM 353 N LEU A 24 -7.179 -6.641 -7.496 1.00 70.13 N ATOM 354 CA LEU A 24 -6.514 -6.689 -6.166 1.00 15.42 C ATOM 355 C LEU A 24 -5.029 -7.161 -6.291 1.00 54.23 C ATOM 356 O LEU A 24 -4.761 -8.139 -7.010 1.00 53.50 O ATOM 357 CB LEU A 24 -7.312 -7.658 -5.242 1.00 23.13 C ATOM 358 CG LEU A 24 -6.915 -7.684 -3.726 1.00 54.24 C ATOM 359 CD1 LEU A 24 -7.297 -6.363 -3.023 1.00 23.24 C ATOM 360 CD2 LEU A 24 -7.534 -8.903 -3.003 1.00 25.41 C ATOM 0 HA LEU A 24 -6.504 -5.687 -5.737 1.00 15.42 H new ATOM 0 HB2 LEU A 24 -8.368 -7.399 -5.311 1.00 23.13 H new ATOM 0 HB3 LEU A 24 -7.205 -8.668 -5.638 1.00 23.13 H new ATOM 0 HG LEU A 24 -5.831 -7.785 -3.672 1.00 54.24 H new ATOM 0 HD11 LEU A 24 -7.009 -6.413 -1.973 1.00 23.24 H new ATOM 0 HD12 LEU A 24 -6.779 -5.533 -3.503 1.00 23.24 H new ATOM 0 HD13 LEU A 24 -8.374 -6.210 -3.097 1.00 23.24 H new ATOM 0 HD21 LEU A 24 -7.240 -8.892 -1.954 1.00 25.41 H new ATOM 0 HD22 LEU A 24 -8.621 -8.856 -3.076 1.00 25.41 H new ATOM 0 HD23 LEU A 24 -7.179 -9.822 -3.470 1.00 25.41 H new ATOM 372 N PRO A 25 -4.042 -6.464 -5.621 1.00 3.20 N ATOM 373 CA PRO A 25 -2.605 -6.849 -5.665 1.00 15.23 C ATOM 374 C PRO A 25 -2.337 -8.250 -5.069 1.00 10.44 C ATOM 375 O PRO A 25 -3.045 -8.699 -4.157 1.00 65.24 O ATOM 376 CB PRO A 25 -1.891 -5.736 -4.845 1.00 54.21 C ATOM 377 CG PRO A 25 -2.867 -4.599 -4.821 1.00 73.12 C ATOM 378 CD PRO A 25 -4.235 -5.240 -4.792 1.00 44.30 C ATOM 0 HA PRO A 25 -2.242 -6.923 -6.690 1.00 15.23 H new ATOM 0 HB2 PRO A 25 -1.654 -6.076 -3.837 1.00 54.21 H new ATOM 0 HB3 PRO A 25 -0.951 -5.442 -5.311 1.00 54.21 H new ATOM 0 HG2 PRO A 25 -2.711 -3.967 -3.947 1.00 73.12 H new ATOM 0 HG3 PRO A 25 -2.750 -3.963 -5.699 1.00 73.12 H new ATOM 0 HD2 PRO A 25 -4.546 -5.484 -3.776 1.00 44.30 H new ATOM 0 HD3 PRO A 25 -4.998 -4.584 -5.210 1.00 44.30 H new ATOM 386 N GLN A 26 -1.297 -8.916 -5.594 1.00 23.25 N ATOM 387 CA GLN A 26 -0.972 -10.310 -5.268 1.00 65.11 C ATOM 388 C GLN A 26 0.556 -10.514 -5.344 1.00 1.14 C ATOM 389 O GLN A 26 1.151 -10.527 -6.422 1.00 24.32 O ATOM 390 CB GLN A 26 -1.768 -11.270 -6.205 1.00 40.32 C ATOM 391 CG GLN A 26 -1.686 -10.933 -7.715 1.00 4.01 C ATOM 392 CD GLN A 26 -2.621 -11.779 -8.569 1.00 1.43 C ATOM 393 OE1 GLN A 26 -2.256 -12.852 -9.052 1.00 43.54 O ATOM 394 NE2 GLN A 26 -3.849 -11.311 -8.745 1.00 74.32 N ATOM 0 H GLN A 26 -0.652 -8.496 -6.264 1.00 23.25 H new ATOM 0 HA GLN A 26 -1.274 -10.546 -4.248 1.00 65.11 H new ATOM 0 HB2 GLN A 26 -1.401 -12.285 -6.055 1.00 40.32 H new ATOM 0 HB3 GLN A 26 -2.815 -11.261 -5.903 1.00 40.32 H new ATOM 0 HG2 GLN A 26 -1.926 -9.880 -7.859 1.00 4.01 H new ATOM 0 HG3 GLN A 26 -0.661 -11.077 -8.058 1.00 4.01 H new ATOM 0 HE21 GLN A 26 -4.119 -10.419 -8.331 1.00 74.32 H new ATOM 0 HE22 GLN A 26 -4.524 -11.843 -9.294 1.00 74.32 H new ATOM 403 N GLY A 27 1.172 -10.640 -4.162 1.00 31.41 N ATOM 404 CA GLY A 27 2.625 -10.708 -4.006 1.00 21.34 C ATOM 405 C GLY A 27 3.018 -10.032 -2.709 1.00 51.41 C ATOM 406 O GLY A 27 2.331 -9.097 -2.290 1.00 3.13 O ATOM 0 H GLY A 27 0.667 -10.698 -3.278 1.00 31.41 H new ATOM 0 HA2 GLY A 27 2.954 -11.747 -4.003 1.00 21.34 H new ATOM 0 HA3 GLY A 27 3.117 -10.220 -4.848 1.00 21.34 H new ATOM 410 N ASP A 28 4.104 -10.505 -2.066 1.00 13.12 N ATOM 411 CA ASP A 28 4.536 -10.022 -0.731 1.00 41.31 C ATOM 412 C ASP A 28 4.744 -8.499 -0.719 1.00 24.25 C ATOM 413 O ASP A 28 4.199 -7.796 0.144 1.00 13.01 O ATOM 414 CB ASP A 28 5.834 -10.750 -0.282 1.00 22.33 C ATOM 415 CG ASP A 28 6.375 -10.260 1.075 1.00 52.42 C ATOM 416 OD1 ASP A 28 7.308 -9.434 1.099 1.00 1.20 O ATOM 417 OD2 ASP A 28 5.872 -10.703 2.129 1.00 45.23 O1- ATOM 0 H ASP A 28 4.708 -11.231 -2.453 1.00 13.12 H new ATOM 0 HA ASP A 28 3.739 -10.253 -0.024 1.00 41.31 H new ATOM 0 HB2 ASP A 28 5.638 -11.821 -0.221 1.00 22.33 H new ATOM 0 HB3 ASP A 28 6.602 -10.609 -1.043 1.00 22.33 H new ATOM 422 N ILE A 29 5.525 -8.007 -1.693 1.00 45.12 N ATOM 423 CA ILE A 29 5.802 -6.578 -1.829 1.00 72.23 C ATOM 424 C ILE A 29 4.510 -5.843 -2.286 1.00 33.44 C ATOM 425 O ILE A 29 4.133 -4.857 -1.674 1.00 40.41 O ATOM 426 CB ILE A 29 7.019 -6.271 -2.806 1.00 73.14 C ATOM 427 CG1 ILE A 29 8.417 -6.620 -2.183 1.00 61.55 C ATOM 428 CG2 ILE A 29 7.041 -4.787 -3.225 1.00 44.52 C ATOM 429 CD1 ILE A 29 8.634 -8.046 -1.735 1.00 22.02 C ATOM 0 H ILE A 29 5.976 -8.587 -2.400 1.00 45.12 H new ATOM 0 HA ILE A 29 6.108 -6.204 -0.852 1.00 72.23 H new ATOM 0 HB ILE A 29 6.855 -6.912 -3.672 1.00 73.14 H new ATOM 0 HG12 ILE A 29 9.185 -6.375 -2.917 1.00 61.55 H new ATOM 0 HG13 ILE A 29 8.577 -5.968 -1.325 1.00 61.55 H new ATOM 0 HG21 ILE A 29 7.884 -4.610 -3.892 1.00 44.52 H new ATOM 0 HG22 ILE A 29 6.113 -4.541 -3.740 1.00 44.52 H new ATOM 0 HG23 ILE A 29 7.142 -4.160 -2.339 1.00 44.52 H new ATOM 0 HD11 ILE A 29 9.639 -8.150 -1.325 1.00 22.02 H new ATOM 0 HD12 ILE A 29 7.901 -8.302 -0.970 1.00 22.02 H new ATOM 0 HD13 ILE A 29 8.519 -8.716 -2.587 1.00 22.02 H new ATOM 441 N GLU A 30 3.809 -6.378 -3.315 1.00 34.21 N ATOM 442 CA GLU A 30 2.632 -5.709 -3.937 1.00 13.43 C ATOM 443 C GLU A 30 1.498 -5.416 -2.929 1.00 61.33 C ATOM 444 O GLU A 30 0.917 -4.327 -2.948 1.00 22.24 O ATOM 445 CB GLU A 30 2.059 -6.533 -5.133 1.00 74.55 C ATOM 446 CG GLU A 30 3.006 -6.692 -6.351 1.00 75.30 C ATOM 447 CD GLU A 30 3.939 -7.915 -6.267 1.00 21.25 C ATOM 448 OE1 GLU A 30 3.654 -8.931 -6.936 1.00 53.31 O ATOM 449 OE2 GLU A 30 4.940 -7.876 -5.514 1.00 11.23 O1- ATOM 0 H GLU A 30 4.038 -7.278 -3.737 1.00 34.21 H new ATOM 0 HA GLU A 30 3.009 -4.755 -4.305 1.00 13.43 H new ATOM 0 HB2 GLU A 30 1.791 -7.526 -4.772 1.00 74.55 H new ATOM 0 HB3 GLU A 30 1.138 -6.057 -5.471 1.00 74.55 H new ATOM 0 HG2 GLU A 30 2.405 -6.768 -7.257 1.00 75.30 H new ATOM 0 HG3 GLU A 30 3.613 -5.791 -6.446 1.00 75.30 H new ATOM 456 N LYS A 31 1.193 -6.392 -2.054 1.00 42.42 N ATOM 457 CA LYS A 31 0.095 -6.270 -1.073 1.00 20.43 C ATOM 458 C LYS A 31 0.489 -5.315 0.075 1.00 72.31 C ATOM 459 O LYS A 31 -0.372 -4.667 0.680 1.00 64.23 O ATOM 460 CB LYS A 31 -0.307 -7.662 -0.512 1.00 51.54 C ATOM 461 CG LYS A 31 0.749 -8.329 0.410 1.00 73.43 C ATOM 462 CD LYS A 31 0.242 -9.628 1.079 1.00 15.44 C ATOM 463 CE LYS A 31 -1.021 -9.401 1.939 1.00 1.21 C ATOM 464 NZ LYS A 31 -1.424 -10.619 2.696 1.00 24.03 N1+ ATOM 0 H LYS A 31 1.694 -7.279 -2.005 1.00 42.42 H new ATOM 0 HA LYS A 31 -0.769 -5.849 -1.587 1.00 20.43 H new ATOM 0 HB2 LYS A 31 -1.238 -7.557 0.044 1.00 51.54 H new ATOM 0 HB3 LYS A 31 -0.509 -8.330 -1.349 1.00 51.54 H new ATOM 0 HG2 LYS A 31 1.641 -8.554 -0.174 1.00 73.43 H new ATOM 0 HG3 LYS A 31 1.045 -7.621 1.184 1.00 73.43 H new ATOM 0 HD2 LYS A 31 0.024 -10.368 0.309 1.00 15.44 H new ATOM 0 HD3 LYS A 31 1.033 -10.043 1.704 1.00 15.44 H new ATOM 0 HE2 LYS A 31 -0.838 -8.586 2.639 1.00 1.21 H new ATOM 0 HE3 LYS A 31 -1.843 -9.089 1.295 1.00 1.21 H new ATOM 0 HZ1 LYS A 31 -2.276 -10.414 3.256 1.00 24.03 H new ATOM 0 HZ2 LYS A 31 -1.626 -11.391 2.029 1.00 24.03 H new ATOM 0 HZ3 LYS A 31 -0.652 -10.904 3.332 1.00 24.03 H new ATOM 478 N GLN A 32 1.806 -5.246 0.359 1.00 51.34 N ATOM 479 CA GLN A 32 2.368 -4.357 1.386 1.00 62.33 C ATOM 480 C GLN A 32 2.378 -2.903 0.890 1.00 21.14 C ATOM 481 O GLN A 32 2.013 -2.001 1.629 1.00 14.51 O ATOM 482 CB GLN A 32 3.791 -4.831 1.767 1.00 61.30 C ATOM 483 CG GLN A 32 4.512 -3.967 2.828 1.00 31.30 C ATOM 484 CD GLN A 32 5.855 -4.550 3.259 1.00 61.40 C ATOM 485 OE1 GLN A 32 6.519 -5.230 2.487 1.00 73.41 O ATOM 486 NE2 GLN A 32 6.267 -4.304 4.493 1.00 35.14 N ATOM 0 H GLN A 32 2.508 -5.809 -0.121 1.00 51.34 H new ATOM 0 HA GLN A 32 1.743 -4.398 2.278 1.00 62.33 H new ATOM 0 HB2 GLN A 32 3.729 -5.854 2.137 1.00 61.30 H new ATOM 0 HB3 GLN A 32 4.402 -4.855 0.865 1.00 61.30 H new ATOM 0 HG2 GLN A 32 4.669 -2.965 2.428 1.00 31.30 H new ATOM 0 HG3 GLN A 32 3.869 -3.864 3.702 1.00 31.30 H new ATOM 0 HE21 GLN A 32 5.696 -3.735 5.117 1.00 35.14 H new ATOM 0 HE22 GLN A 32 7.156 -4.684 4.819 1.00 35.14 H new ATOM 495 N VAL A 33 2.764 -2.707 -0.383 1.00 55.22 N ATOM 496 CA VAL A 33 2.753 -1.394 -1.053 1.00 63.40 C ATOM 497 C VAL A 33 1.305 -0.884 -1.153 1.00 62.45 C ATOM 498 O VAL A 33 1.044 0.299 -0.947 1.00 21.44 O ATOM 499 CB VAL A 33 3.432 -1.489 -2.477 1.00 20.12 C ATOM 500 CG1 VAL A 33 3.339 -0.168 -3.272 1.00 14.22 C ATOM 501 CG2 VAL A 33 4.909 -1.915 -2.345 1.00 32.25 C ATOM 0 H VAL A 33 3.096 -3.463 -0.982 1.00 55.22 H new ATOM 0 HA VAL A 33 3.332 -0.682 -0.465 1.00 63.40 H new ATOM 0 HB VAL A 33 2.879 -2.245 -3.035 1.00 20.12 H new ATOM 0 HG11 VAL A 33 3.822 -0.292 -4.241 1.00 14.22 H new ATOM 0 HG12 VAL A 33 2.292 0.095 -3.419 1.00 14.22 H new ATOM 0 HG13 VAL A 33 3.838 0.626 -2.717 1.00 14.22 H new ATOM 0 HG21 VAL A 33 5.360 -1.975 -3.335 1.00 32.25 H new ATOM 0 HG22 VAL A 33 5.447 -1.181 -1.745 1.00 32.25 H new ATOM 0 HG23 VAL A 33 4.965 -2.890 -1.861 1.00 32.25 H new ATOM 511 N ALA A 34 0.367 -1.818 -1.404 1.00 42.41 N ATOM 512 CA ALA A 34 -1.074 -1.533 -1.393 1.00 41.32 C ATOM 513 C ALA A 34 -1.521 -1.014 -0.024 1.00 23.24 C ATOM 514 O ALA A 34 -2.175 0.025 0.066 1.00 71.30 O ATOM 515 CB ALA A 34 -1.873 -2.779 -1.783 1.00 32.45 C ATOM 0 H ALA A 34 0.591 -2.790 -1.620 1.00 42.41 H new ATOM 0 HA ALA A 34 -1.269 -0.753 -2.130 1.00 41.32 H new ATOM 0 HB1 ALA A 34 -2.938 -2.547 -1.769 1.00 32.45 H new ATOM 0 HB2 ALA A 34 -1.584 -3.098 -2.785 1.00 32.45 H new ATOM 0 HB3 ALA A 34 -1.667 -3.580 -1.074 1.00 32.45 H new ATOM 521 N ALA A 35 -1.103 -1.729 1.033 1.00 65.11 N ATOM 522 CA ALA A 35 -1.399 -1.369 2.422 1.00 53.42 C ATOM 523 C ALA A 35 -0.866 0.036 2.761 1.00 23.11 C ATOM 524 O ALA A 35 -1.556 0.830 3.400 1.00 22.43 O ATOM 525 CB ALA A 35 -0.794 -2.419 3.360 1.00 13.22 C ATOM 0 H ALA A 35 -0.546 -2.579 0.943 1.00 65.11 H new ATOM 0 HA ALA A 35 -2.481 -1.347 2.555 1.00 53.42 H new ATOM 0 HB1 ALA A 35 -1.013 -2.153 4.394 1.00 13.22 H new ATOM 0 HB2 ALA A 35 -1.224 -3.396 3.138 1.00 13.22 H new ATOM 0 HB3 ALA A 35 0.286 -2.456 3.216 1.00 13.22 H new ATOM 531 N LEU A 36 0.357 0.329 2.281 1.00 15.54 N ATOM 532 CA LEU A 36 1.041 1.600 2.538 1.00 31.03 C ATOM 533 C LEU A 36 0.352 2.772 1.805 1.00 71.02 C ATOM 534 O LEU A 36 0.242 3.851 2.363 1.00 43.20 O ATOM 535 CB LEU A 36 2.545 1.488 2.160 1.00 61.34 C ATOM 536 CG LEU A 36 3.380 0.485 3.025 1.00 63.04 C ATOM 537 CD1 LEU A 36 4.824 0.351 2.516 1.00 33.13 C ATOM 538 CD2 LEU A 36 3.356 0.874 4.519 1.00 1.31 C ATOM 0 H LEU A 36 0.896 -0.315 1.702 1.00 15.54 H new ATOM 0 HA LEU A 36 0.976 1.815 3.605 1.00 31.03 H new ATOM 0 HB2 LEU A 36 2.618 1.189 1.114 1.00 61.34 H new ATOM 0 HB3 LEU A 36 2.998 2.476 2.241 1.00 61.34 H new ATOM 0 HG LEU A 36 2.906 -0.491 2.923 1.00 63.04 H new ATOM 0 HD11 LEU A 36 5.367 -0.354 3.145 1.00 33.13 H new ATOM 0 HD12 LEU A 36 4.815 -0.011 1.488 1.00 33.13 H new ATOM 0 HD13 LEU A 36 5.315 1.324 2.554 1.00 33.13 H new ATOM 0 HD21 LEU A 36 3.945 0.157 5.091 1.00 1.31 H new ATOM 0 HD22 LEU A 36 3.778 1.871 4.642 1.00 1.31 H new ATOM 0 HD23 LEU A 36 2.328 0.868 4.880 1.00 1.31 H new ATOM 550 N TRP A 37 -0.142 2.545 0.572 1.00 54.24 N ATOM 551 CA TRP A 37 -0.871 3.590 -0.200 1.00 63.41 C ATOM 552 C TRP A 37 -2.254 3.877 0.431 1.00 52.10 C ATOM 553 O TRP A 37 -2.761 4.996 0.350 1.00 22.01 O ATOM 554 CB TRP A 37 -1.045 3.182 -1.689 1.00 51.25 C ATOM 555 CG TRP A 37 0.220 3.133 -2.516 1.00 1.21 C ATOM 556 CD1 TRP A 37 1.499 3.020 -2.070 1.00 55.02 C ATOM 557 CD2 TRP A 37 0.310 3.172 -3.947 1.00 50.52 C ATOM 558 NE1 TRP A 37 2.374 2.990 -3.120 1.00 24.54 N ATOM 559 CE2 TRP A 37 1.675 3.081 -4.282 1.00 12.12 C ATOM 560 CE3 TRP A 37 -0.629 3.279 -4.974 1.00 72.34 C ATOM 561 CZ2 TRP A 37 2.125 3.089 -5.591 1.00 41.23 C ATOM 562 CZ3 TRP A 37 -0.182 3.282 -6.278 1.00 70.12 C ATOM 563 CH2 TRP A 37 1.185 3.190 -6.573 1.00 52.25 C ATOM 0 H TRP A 37 -0.054 1.653 0.084 1.00 54.24 H new ATOM 0 HA TRP A 37 -0.269 4.498 -0.162 1.00 63.41 H new ATOM 0 HB2 TRP A 37 -1.516 2.199 -1.723 1.00 51.25 H new ATOM 0 HB3 TRP A 37 -1.735 3.883 -2.159 1.00 51.25 H new ATOM 0 HD1 TRP A 37 1.785 2.962 -1.030 1.00 55.02 H new ATOM 0 HE1 TRP A 37 3.388 2.912 -3.044 1.00 24.54 H new ATOM 0 HE3 TRP A 37 -1.683 3.358 -4.752 1.00 72.34 H new ATOM 0 HZ2 TRP A 37 3.177 3.018 -5.825 1.00 41.23 H new ATOM 0 HZ3 TRP A 37 -0.896 3.356 -7.085 1.00 70.12 H new ATOM 0 HH2 TRP A 37 1.502 3.199 -7.605 1.00 52.25 H new ATOM 574 N GLN A 38 -2.854 2.852 1.061 1.00 2.33 N ATOM 575 CA GLN A 38 -4.152 2.983 1.761 1.00 0.45 C ATOM 576 C GLN A 38 -4.016 3.803 3.057 1.00 42.50 C ATOM 577 O GLN A 38 -4.994 4.391 3.531 1.00 54.34 O ATOM 578 CB GLN A 38 -4.749 1.575 2.021 1.00 34.22 C ATOM 579 CG GLN A 38 -5.168 0.867 0.716 1.00 0.11 C ATOM 580 CD GLN A 38 -5.575 -0.599 0.868 1.00 4.21 C ATOM 581 OE1 GLN A 38 -6.099 -1.013 1.895 1.00 30.10 O ATOM 582 NE2 GLN A 38 -5.339 -1.401 -0.171 1.00 60.33 N ATOM 0 H GLN A 38 -2.459 1.913 1.102 1.00 2.33 H new ATOM 0 HA GLN A 38 -4.842 3.534 1.123 1.00 0.45 H new ATOM 0 HB2 GLN A 38 -4.015 0.963 2.545 1.00 34.22 H new ATOM 0 HB3 GLN A 38 -5.615 1.665 2.677 1.00 34.22 H new ATOM 0 HG2 GLN A 38 -6.002 1.415 0.277 1.00 0.11 H new ATOM 0 HG3 GLN A 38 -4.341 0.926 0.009 1.00 0.11 H new ATOM 0 HE21 GLN A 38 -4.901 -1.029 -1.014 1.00 60.33 H new ATOM 0 HE22 GLN A 38 -5.596 -2.387 -0.123 1.00 60.33 H new ATOM 591 N GLN A 39 -2.784 3.855 3.600 1.00 42.33 N ATOM 592 CA GLN A 39 -2.455 4.667 4.786 1.00 41.25 C ATOM 593 C GLN A 39 -2.048 6.102 4.372 1.00 20.24 C ATOM 594 O GLN A 39 -2.604 7.084 4.878 1.00 61.30 O ATOM 595 CB GLN A 39 -1.320 3.985 5.603 1.00 0.45 C ATOM 596 CG GLN A 39 -1.680 2.572 6.120 1.00 74.12 C ATOM 597 CD GLN A 39 -2.900 2.529 7.069 1.00 64.34 C ATOM 598 OE1 GLN A 39 -3.145 3.450 7.852 1.00 21.00 O ATOM 599 NE2 GLN A 39 -3.688 1.465 6.988 1.00 41.43 N ATOM 0 H GLN A 39 -1.989 3.335 3.228 1.00 42.33 H new ATOM 0 HA GLN A 39 -3.342 4.738 5.416 1.00 41.25 H new ATOM 0 HB2 GLN A 39 -0.428 3.917 4.980 1.00 0.45 H new ATOM 0 HB3 GLN A 39 -1.067 4.618 6.453 1.00 0.45 H new ATOM 0 HG2 GLN A 39 -1.878 1.925 5.265 1.00 74.12 H new ATOM 0 HG3 GLN A 39 -0.816 2.158 6.640 1.00 74.12 H new ATOM 0 HE21 GLN A 39 -3.466 0.715 6.333 1.00 41.43 H new ATOM 0 HE22 GLN A 39 -4.516 1.397 7.580 1.00 41.43 H new ATOM 608 N LEU A 40 -1.086 6.195 3.433 1.00 3.11 N ATOM 609 CA LEU A 40 -0.486 7.460 2.975 1.00 53.24 C ATOM 610 C LEU A 40 -1.487 8.355 2.221 1.00 52.00 C ATOM 611 O LEU A 40 -1.642 9.536 2.558 1.00 33.43 O ATOM 612 CB LEU A 40 0.760 7.157 2.088 1.00 74.24 C ATOM 613 CG LEU A 40 2.118 6.985 2.841 1.00 21.41 C ATOM 614 CD1 LEU A 40 2.540 8.295 3.544 1.00 42.35 C ATOM 615 CD2 LEU A 40 2.102 5.794 3.831 1.00 42.14 C ATOM 0 H LEU A 40 -0.698 5.377 2.964 1.00 3.11 H new ATOM 0 HA LEU A 40 -0.180 8.018 3.860 1.00 53.24 H new ATOM 0 HB2 LEU A 40 0.564 6.246 1.522 1.00 74.24 H new ATOM 0 HB3 LEU A 40 0.870 7.964 1.364 1.00 74.24 H new ATOM 0 HG LEU A 40 2.867 6.752 2.085 1.00 21.41 H new ATOM 0 HD11 LEU A 40 3.489 8.142 4.059 1.00 42.35 H new ATOM 0 HD12 LEU A 40 2.653 9.086 2.802 1.00 42.35 H new ATOM 0 HD13 LEU A 40 1.777 8.582 4.267 1.00 42.35 H new ATOM 0 HD21 LEU A 40 3.070 5.720 4.327 1.00 42.14 H new ATOM 0 HD22 LEU A 40 1.323 5.951 4.577 1.00 42.14 H new ATOM 0 HD23 LEU A 40 1.902 4.871 3.287 1.00 42.14 H new ATOM 627 N LEU A 41 -2.133 7.795 1.183 1.00 35.22 N ATOM 628 CA LEU A 41 -3.152 8.521 0.394 1.00 70.23 C ATOM 629 C LEU A 41 -4.454 8.678 1.215 1.00 33.32 C ATOM 630 O LEU A 41 -5.245 9.599 0.969 1.00 54.24 O ATOM 631 CB LEU A 41 -3.469 7.774 -0.934 1.00 41.42 C ATOM 632 CG LEU A 41 -2.271 7.440 -1.869 1.00 74.03 C ATOM 633 CD1 LEU A 41 -2.722 6.645 -3.118 1.00 24.14 C ATOM 634 CD2 LEU A 41 -1.497 8.708 -2.270 1.00 12.04 C ATOM 0 H LEU A 41 -1.969 6.839 0.868 1.00 35.22 H new ATOM 0 HA LEU A 41 -2.749 9.505 0.155 1.00 70.23 H new ATOM 0 HB2 LEU A 41 -3.972 6.840 -0.684 1.00 41.42 H new ATOM 0 HB3 LEU A 41 -4.180 8.377 -1.499 1.00 41.42 H new ATOM 0 HG LEU A 41 -1.593 6.802 -1.302 1.00 74.03 H new ATOM 0 HD11 LEU A 41 -1.857 6.431 -3.745 1.00 24.14 H new ATOM 0 HD12 LEU A 41 -3.184 5.708 -2.806 1.00 24.14 H new ATOM 0 HD13 LEU A 41 -3.443 7.235 -3.684 1.00 24.14 H new ATOM 0 HD21 LEU A 41 -0.667 8.437 -2.923 1.00 12.04 H new ATOM 0 HD22 LEU A 41 -2.164 9.391 -2.796 1.00 12.04 H new ATOM 0 HD23 LEU A 41 -1.110 9.196 -1.376 1.00 12.04 H new ATOM 646 N SER A 42 -4.627 7.764 2.199 1.00 20.12 N ATOM 647 CA SER A 42 -5.848 7.619 3.012 1.00 20.24 C ATOM 648 C SER A 42 -7.033 7.230 2.103 1.00 22.53 C ATOM 649 O SER A 42 -7.935 8.031 1.836 1.00 31.52 O ATOM 650 CB SER A 42 -6.137 8.890 3.873 1.00 50.24 C ATOM 651 OG SER A 42 -7.258 8.716 4.738 1.00 21.51 O ATOM 0 H SER A 42 -3.901 7.093 2.452 1.00 20.12 H new ATOM 0 HA SER A 42 -5.696 6.814 3.731 1.00 20.24 H new ATOM 0 HB2 SER A 42 -5.256 9.131 4.468 1.00 50.24 H new ATOM 0 HB3 SER A 42 -6.318 9.739 3.214 1.00 50.24 H new ATOM 0 HG SER A 42 -7.400 9.535 5.258 1.00 21.51 H new ATOM 657 N THR A 43 -6.978 5.986 1.599 1.00 74.42 N ATOM 658 CA THR A 43 -7.941 5.446 0.621 1.00 15.14 C ATOM 659 C THR A 43 -8.635 4.194 1.191 1.00 0.14 C ATOM 660 O THR A 43 -8.094 3.539 2.098 1.00 71.40 O ATOM 661 CB THR A 43 -7.216 5.079 -0.714 1.00 13.14 C ATOM 662 OG1 THR A 43 -6.168 4.133 -0.445 1.00 63.00 O ATOM 663 CG2 THR A 43 -6.626 6.315 -1.430 1.00 3.04 C ATOM 0 H THR A 43 -6.254 5.317 1.862 1.00 74.42 H new ATOM 0 HA THR A 43 -8.690 6.212 0.420 1.00 15.14 H new ATOM 0 HB THR A 43 -7.962 4.645 -1.380 1.00 13.14 H new ATOM 0 HG1 THR A 43 -5.299 4.546 -0.631 1.00 63.00 H new ATOM 0 HG21 THR A 43 -6.134 6.002 -2.351 1.00 3.04 H new ATOM 0 HG22 THR A 43 -7.427 7.015 -1.666 1.00 3.04 H new ATOM 0 HG23 THR A 43 -5.900 6.801 -0.778 1.00 3.04 H new ATOM 671 N GLY A 44 -9.826 3.875 0.644 1.00 53.13 N ATOM 672 CA GLY A 44 -10.587 2.694 1.054 1.00 64.52 C ATOM 673 C GLY A 44 -9.905 1.397 0.653 1.00 21.32 C ATOM 674 O GLY A 44 -9.799 0.468 1.459 1.00 0.01 O ATOM 0 H GLY A 44 -10.277 4.427 -0.086 1.00 53.13 H new ATOM 0 HA2 GLY A 44 -10.723 2.710 2.135 1.00 64.52 H new ATOM 0 HA3 GLY A 44 -11.580 2.732 0.607 1.00 64.52 H new ATOM 678 N ASN A 45 -9.447 1.352 -0.611 1.00 43.32 N ATOM 679 CA ASN A 45 -8.693 0.225 -1.168 1.00 33.54 C ATOM 680 C ASN A 45 -8.033 0.666 -2.479 1.00 32.40 C ATOM 681 O ASN A 45 -8.715 1.178 -3.375 1.00 42.11 O ATOM 682 CB ASN A 45 -9.615 -1.002 -1.419 1.00 62.20 C ATOM 683 CG ASN A 45 -8.874 -2.225 -1.992 1.00 2.21 C ATOM 684 OD1 ASN A 45 -8.779 -2.400 -3.208 1.00 4.40 O ATOM 685 ND2 ASN A 45 -8.336 -3.068 -1.125 1.00 11.40 N ATOM 0 H ASN A 45 -9.594 2.109 -1.279 1.00 43.32 H new ATOM 0 HA ASN A 45 -7.930 -0.077 -0.450 1.00 33.54 H new ATOM 0 HB2 ASN A 45 -10.093 -1.284 -0.481 1.00 62.20 H new ATOM 0 HB3 ASN A 45 -10.409 -0.714 -2.108 1.00 62.20 H new ATOM 0 HD21 ASN A 45 -7.827 -3.887 -1.458 1.00 11.40 H new ATOM 0 HD22 ASN A 45 -8.430 -2.899 -0.124 1.00 11.40 H new ATOM 692 N VAL A 46 -6.708 0.495 -2.568 1.00 23.21 N ATOM 693 CA VAL A 46 -5.947 0.679 -3.818 1.00 42.32 C ATOM 694 C VAL A 46 -5.554 -0.698 -4.383 1.00 61.44 C ATOM 695 O VAL A 46 -5.341 -1.659 -3.628 1.00 22.00 O ATOM 696 CB VAL A 46 -4.655 1.553 -3.627 1.00 5.41 C ATOM 697 CG1 VAL A 46 -5.000 2.998 -3.202 1.00 5.20 C ATOM 698 CG2 VAL A 46 -3.670 0.908 -2.638 1.00 21.14 C ATOM 0 H VAL A 46 -6.128 0.224 -1.774 1.00 23.21 H new ATOM 0 HA VAL A 46 -6.595 1.213 -4.513 1.00 42.32 H new ATOM 0 HB VAL A 46 -4.162 1.602 -4.598 1.00 5.41 H new ATOM 0 HG11 VAL A 46 -4.081 3.571 -3.080 1.00 5.20 H new ATOM 0 HG12 VAL A 46 -5.619 3.465 -3.968 1.00 5.20 H new ATOM 0 HG13 VAL A 46 -5.544 2.979 -2.258 1.00 5.20 H new ATOM 0 HG21 VAL A 46 -2.790 1.543 -2.534 1.00 21.14 H new ATOM 0 HG22 VAL A 46 -4.152 0.794 -1.667 1.00 21.14 H new ATOM 0 HG23 VAL A 46 -3.368 -0.071 -3.011 1.00 21.14 H new ATOM 708 N THR A 47 -5.426 -0.768 -5.708 1.00 73.01 N ATOM 709 CA THR A 47 -5.225 -2.022 -6.448 1.00 43.44 C ATOM 710 C THR A 47 -3.940 -1.977 -7.296 1.00 65.32 C ATOM 711 O THR A 47 -3.242 -0.968 -7.306 1.00 75.51 O ATOM 712 CB THR A 47 -6.469 -2.278 -7.330 1.00 32.54 C ATOM 713 OG1 THR A 47 -6.691 -1.152 -8.196 1.00 12.41 O ATOM 714 CG2 THR A 47 -7.721 -2.530 -6.479 1.00 33.43 C ATOM 0 H THR A 47 -5.459 0.055 -6.310 1.00 73.01 H new ATOM 0 HA THR A 47 -5.103 -2.843 -5.741 1.00 43.44 H new ATOM 0 HB THR A 47 -6.280 -3.171 -7.925 1.00 32.54 H new ATOM 0 HG1 THR A 47 -7.479 -1.319 -8.754 1.00 12.41 H new ATOM 0 HG21 THR A 47 -8.576 -2.706 -7.132 1.00 33.43 H new ATOM 0 HG22 THR A 47 -7.561 -3.404 -5.847 1.00 33.43 H new ATOM 0 HG23 THR A 47 -7.916 -1.660 -5.853 1.00 33.43 H new ATOM 722 N ARG A 48 -3.645 -3.076 -8.022 1.00 44.13 N ATOM 723 CA ARG A 48 -2.366 -3.254 -8.754 1.00 34.10 C ATOM 724 C ARG A 48 -2.216 -2.234 -9.915 1.00 73.05 C ATOM 725 O ARG A 48 -1.097 -1.839 -10.271 1.00 4.03 O ATOM 726 CB ARG A 48 -2.272 -4.707 -9.302 1.00 62.33 C ATOM 727 CG ARG A 48 -3.263 -5.001 -10.444 1.00 43.32 C ATOM 728 CD ARG A 48 -3.303 -6.465 -10.879 1.00 52.31 C ATOM 729 NE ARG A 48 -4.265 -6.654 -11.975 1.00 60.02 N ATOM 730 CZ ARG A 48 -4.760 -7.826 -12.390 1.00 75.14 C ATOM 731 NH1 ARG A 48 -4.409 -8.972 -11.810 1.00 61.32 N1+ ATOM 732 NH2 ARG A 48 -5.601 -7.837 -13.411 1.00 4.42 N ATOM 0 H ARG A 48 -4.283 -3.866 -8.119 1.00 44.13 H new ATOM 0 HA ARG A 48 -1.552 -3.072 -8.053 1.00 34.10 H new ATOM 0 HB2 ARG A 48 -1.257 -4.887 -9.657 1.00 62.33 H new ATOM 0 HB3 ARG A 48 -2.453 -5.407 -8.486 1.00 62.33 H new ATOM 0 HG2 ARG A 48 -4.262 -4.700 -10.129 1.00 43.32 H new ATOM 0 HG3 ARG A 48 -3.001 -4.385 -11.304 1.00 43.32 H new ATOM 0 HD2 ARG A 48 -2.311 -6.782 -11.200 1.00 52.31 H new ATOM 0 HD3 ARG A 48 -3.580 -7.094 -10.033 1.00 52.31 H new ATOM 0 HE ARG A 48 -4.584 -5.817 -12.463 1.00 60.02 H new ATOM 0 HH11 ARG A 48 -3.750 -8.969 -11.032 1.00 61.32 H new ATOM 0 HH12 ARG A 48 -4.800 -9.853 -12.144 1.00 61.32 H new ATOM 0 HH21 ARG A 48 -5.861 -6.962 -13.867 1.00 4.42 H new ATOM 0 HH22 ARG A 48 -5.989 -8.720 -13.742 1.00 4.42 H new ATOM 746 N GLU A 49 -3.358 -1.818 -10.489 1.00 22.03 N ATOM 747 CA GLU A 49 -3.404 -0.895 -11.641 1.00 45.22 C ATOM 748 C GLU A 49 -3.795 0.529 -11.180 1.00 23.22 C ATOM 749 O GLU A 49 -3.943 1.446 -11.993 1.00 41.24 O ATOM 750 CB GLU A 49 -4.372 -1.460 -12.723 1.00 62.41 C ATOM 751 CG GLU A 49 -4.359 -0.737 -14.076 1.00 31.43 C ATOM 752 CD GLU A 49 -5.342 -1.345 -15.078 1.00 0.21 C ATOM 753 OE1 GLU A 49 -5.010 -2.395 -15.672 1.00 1.05 O ATOM 754 OE2 GLU A 49 -6.433 -0.771 -15.287 1.00 70.13 O1- ATOM 0 H GLU A 49 -4.280 -2.113 -10.167 1.00 22.03 H new ATOM 0 HA GLU A 49 -2.414 -0.816 -12.091 1.00 45.22 H new ATOM 0 HB2 GLU A 49 -4.126 -2.509 -12.891 1.00 62.41 H new ATOM 0 HB3 GLU A 49 -5.387 -1.430 -12.326 1.00 62.41 H new ATOM 0 HG2 GLU A 49 -4.604 0.314 -13.924 1.00 31.43 H new ATOM 0 HG3 GLU A 49 -3.353 -0.772 -14.493 1.00 31.43 H new ATOM 761 N THR A 50 -3.923 0.708 -9.859 1.00 30.42 N ATOM 762 CA THR A 50 -4.029 2.035 -9.250 1.00 25.33 C ATOM 763 C THR A 50 -2.694 2.788 -9.427 1.00 63.25 C ATOM 764 O THR A 50 -1.624 2.247 -9.113 1.00 33.52 O ATOM 765 CB THR A 50 -4.393 1.933 -7.736 1.00 55.31 C ATOM 766 OG1 THR A 50 -5.766 1.516 -7.592 1.00 31.21 O ATOM 767 CG2 THR A 50 -4.163 3.247 -6.971 1.00 50.50 C ATOM 0 H THR A 50 -3.956 -0.060 -9.188 1.00 30.42 H new ATOM 0 HA THR A 50 -4.828 2.584 -9.749 1.00 25.33 H new ATOM 0 HB THR A 50 -3.724 1.192 -7.298 1.00 55.31 H new ATOM 0 HG1 THR A 50 -5.877 0.620 -7.972 1.00 31.21 H new ATOM 0 HG21 THR A 50 -4.435 3.111 -5.924 1.00 50.50 H new ATOM 0 HG22 THR A 50 -3.112 3.529 -7.040 1.00 50.50 H new ATOM 0 HG23 THR A 50 -4.779 4.034 -7.406 1.00 50.50 H new ATOM 775 N ASP A 51 -2.777 4.013 -9.962 1.00 54.25 N ATOM 776 CA ASP A 51 -1.623 4.918 -10.085 1.00 54.15 C ATOM 777 C ASP A 51 -1.603 5.889 -8.898 1.00 2.24 C ATOM 778 O ASP A 51 -2.643 6.453 -8.537 1.00 73.44 O ATOM 779 CB ASP A 51 -1.653 5.688 -11.431 1.00 63.35 C ATOM 780 CG ASP A 51 -1.491 4.772 -12.651 1.00 21.41 C ATOM 781 OD1 ASP A 51 -2.462 4.093 -13.008 1.00 73.24 O ATOM 782 OD2 ASP A 51 -0.396 4.716 -13.257 1.00 14.11 O1- ATOM 0 H ASP A 51 -3.646 4.406 -10.323 1.00 54.25 H new ATOM 0 HA ASP A 51 -0.710 4.323 -10.073 1.00 54.15 H new ATOM 0 HB2 ASP A 51 -2.596 6.229 -11.513 1.00 63.35 H new ATOM 0 HB3 ASP A 51 -0.857 6.433 -11.435 1.00 63.35 H new ATOM 787 N PHE A 52 -0.400 6.068 -8.311 1.00 15.33 N ATOM 788 CA PHE A 52 -0.174 6.897 -7.113 1.00 23.21 C ATOM 789 C PHE A 52 -0.657 8.339 -7.333 1.00 74.55 C ATOM 790 O PHE A 52 -1.480 8.857 -6.569 1.00 35.40 O ATOM 791 CB PHE A 52 1.344 6.873 -6.769 1.00 13.50 C ATOM 792 CG PHE A 52 1.711 7.533 -5.446 1.00 55.14 C ATOM 793 CD1 PHE A 52 2.202 8.837 -5.400 1.00 1.13 C ATOM 794 CD2 PHE A 52 1.553 6.839 -4.246 1.00 14.22 C ATOM 795 CE1 PHE A 52 2.512 9.425 -4.196 1.00 74.22 C ATOM 796 CE2 PHE A 52 1.871 7.431 -3.043 1.00 12.12 C ATOM 797 CZ PHE A 52 2.348 8.723 -3.020 1.00 55.42 C ATOM 0 H PHE A 52 0.453 5.633 -8.663 1.00 15.33 H new ATOM 0 HA PHE A 52 -0.748 6.489 -6.281 1.00 23.21 H new ATOM 0 HB2 PHE A 52 1.681 5.837 -6.747 1.00 13.50 H new ATOM 0 HB3 PHE A 52 1.891 7.369 -7.570 1.00 13.50 H new ATOM 0 HD1 PHE A 52 2.340 9.390 -6.317 1.00 1.13 H new ATOM 0 HD2 PHE A 52 1.177 5.827 -4.260 1.00 14.22 H new ATOM 0 HE1 PHE A 52 2.885 10.438 -4.171 1.00 74.22 H new ATOM 0 HE2 PHE A 52 1.747 6.883 -2.121 1.00 12.12 H new ATOM 0 HZ PHE A 52 2.595 9.188 -2.077 1.00 55.42 H new ATOM 807 N PHE A 53 -0.158 8.951 -8.417 1.00 45.50 N ATOM 808 CA PHE A 53 -0.429 10.355 -8.757 1.00 72.24 C ATOM 809 C PHE A 53 -1.881 10.552 -9.241 1.00 45.11 C ATOM 810 O PHE A 53 -2.467 11.622 -9.048 1.00 52.24 O ATOM 811 CB PHE A 53 0.594 10.858 -9.808 1.00 3.44 C ATOM 812 CG PHE A 53 2.056 10.738 -9.350 1.00 60.41 C ATOM 813 CD1 PHE A 53 2.830 9.627 -9.695 1.00 22.42 C ATOM 814 CD2 PHE A 53 2.648 11.725 -8.554 1.00 24.44 C ATOM 815 CE1 PHE A 53 4.139 9.512 -9.268 1.00 54.35 C ATOM 816 CE2 PHE A 53 3.963 11.606 -8.129 1.00 64.41 C ATOM 817 CZ PHE A 53 4.706 10.497 -8.486 1.00 3.13 C ATOM 0 H PHE A 53 0.450 8.481 -9.088 1.00 45.50 H new ATOM 0 HA PHE A 53 -0.314 10.953 -7.853 1.00 72.24 H new ATOM 0 HB2 PHE A 53 0.463 10.292 -10.730 1.00 3.44 H new ATOM 0 HB3 PHE A 53 0.380 11.901 -10.041 1.00 3.44 H new ATOM 0 HD1 PHE A 53 2.399 8.847 -10.304 1.00 22.42 H new ATOM 0 HD2 PHE A 53 2.072 12.592 -8.266 1.00 24.44 H new ATOM 0 HE1 PHE A 53 4.721 8.647 -9.548 1.00 54.35 H new ATOM 0 HE2 PHE A 53 4.406 12.380 -7.519 1.00 64.41 H new ATOM 0 HZ PHE A 53 5.729 10.401 -8.153 1.00 3.13 H new ATOM 827 N GLN A 54 -2.462 9.493 -9.839 1.00 1.01 N ATOM 828 CA GLN A 54 -3.867 9.488 -10.306 1.00 74.21 C ATOM 829 C GLN A 54 -4.837 9.559 -9.113 1.00 71.10 C ATOM 830 O GLN A 54 -5.902 10.178 -9.206 1.00 22.35 O ATOM 831 CB GLN A 54 -4.103 8.234 -11.200 1.00 70.42 C ATOM 832 CG GLN A 54 -5.571 7.883 -11.598 1.00 2.40 C ATOM 833 CD GLN A 54 -6.276 6.923 -10.620 1.00 13.42 C ATOM 834 OE1 GLN A 54 -5.638 6.083 -9.978 1.00 42.14 O ATOM 835 NE2 GLN A 54 -7.593 7.036 -10.500 1.00 41.44 N ATOM 0 H GLN A 54 -1.972 8.615 -10.013 1.00 1.01 H new ATOM 0 HA GLN A 54 -4.063 10.373 -10.911 1.00 74.21 H new ATOM 0 HB2 GLN A 54 -3.531 8.366 -12.118 1.00 70.42 H new ATOM 0 HB3 GLN A 54 -3.682 7.372 -10.683 1.00 70.42 H new ATOM 0 HG2 GLN A 54 -6.148 8.805 -11.665 1.00 2.40 H new ATOM 0 HG3 GLN A 54 -5.569 7.435 -12.592 1.00 2.40 H new ATOM 0 HE21 GLN A 54 -8.096 7.739 -11.042 1.00 41.44 H new ATOM 0 HE22 GLN A 54 -8.102 6.420 -9.866 1.00 41.44 H new ATOM 844 N GLN A 55 -4.442 8.950 -7.977 1.00 65.50 N ATOM 845 CA GLN A 55 -5.218 8.998 -6.715 1.00 4.31 C ATOM 846 C GLN A 55 -4.883 10.250 -5.869 1.00 22.01 C ATOM 847 O GLN A 55 -5.151 10.276 -4.661 1.00 34.43 O ATOM 848 CB GLN A 55 -4.951 7.711 -5.896 1.00 23.10 C ATOM 849 CG GLN A 55 -5.460 6.428 -6.552 1.00 62.41 C ATOM 850 CD GLN A 55 -6.986 6.361 -6.688 1.00 45.42 C ATOM 851 OE1 GLN A 55 -7.735 6.931 -5.890 1.00 53.43 O ATOM 852 NE2 GLN A 55 -7.459 5.661 -7.699 1.00 21.41 N ATOM 0 H GLN A 55 -3.579 8.412 -7.905 1.00 65.50 H new ATOM 0 HA GLN A 55 -6.275 9.061 -6.975 1.00 4.31 H new ATOM 0 HB2 GLN A 55 -3.878 7.618 -5.728 1.00 23.10 H new ATOM 0 HB3 GLN A 55 -5.419 7.814 -4.917 1.00 23.10 H new ATOM 0 HG2 GLN A 55 -5.013 6.336 -7.542 1.00 62.41 H new ATOM 0 HG3 GLN A 55 -5.120 5.573 -5.968 1.00 62.41 H new ATOM 0 HE21 GLN A 55 -6.818 5.200 -8.344 1.00 21.41 H new ATOM 0 HE22 GLN A 55 -8.466 5.580 -7.837 1.00 21.41 H new ATOM 861 N GLY A 56 -4.298 11.279 -6.510 1.00 32.24 N ATOM 862 CA GLY A 56 -4.009 12.558 -5.852 1.00 41.52 C ATOM 863 C GLY A 56 -2.698 12.561 -5.072 1.00 33.41 C ATOM 864 O GLY A 56 -2.431 13.504 -4.320 1.00 14.03 O ATOM 0 H GLY A 56 -4.016 11.244 -7.490 1.00 32.24 H new ATOM 0 HA2 GLY A 56 -3.976 13.345 -6.605 1.00 41.52 H new ATOM 0 HA3 GLY A 56 -4.827 12.801 -5.173 1.00 41.52 H new ATOM 868 N GLY A 57 -1.879 11.507 -5.254 1.00 3.33 N ATOM 869 CA GLY A 57 -0.560 11.433 -4.634 1.00 61.32 C ATOM 870 C GLY A 57 0.409 12.418 -5.268 1.00 54.21 C ATOM 871 O GLY A 57 0.463 12.525 -6.491 1.00 41.51 O ATOM 0 H GLY A 57 -2.117 10.698 -5.828 1.00 3.33 H new ATOM 0 HA2 GLY A 57 -0.646 11.641 -3.567 1.00 61.32 H new ATOM 0 HA3 GLY A 57 -0.167 10.421 -4.731 1.00 61.32 H new ATOM 875 N ASP A 58 1.150 13.156 -4.444 1.00 1.54 N ATOM 876 CA ASP A 58 2.116 14.172 -4.914 1.00 52.00 C ATOM 877 C ASP A 58 3.546 13.598 -4.846 1.00 42.45 C ATOM 878 O ASP A 58 3.757 12.516 -4.287 1.00 2.52 O ATOM 879 CB ASP A 58 1.966 15.451 -4.043 1.00 33.24 C ATOM 880 CG ASP A 58 2.809 16.648 -4.528 1.00 13.43 C ATOM 881 OD1 ASP A 58 3.901 16.903 -3.969 1.00 33.43 O ATOM 882 OD2 ASP A 58 2.389 17.326 -5.488 1.00 24.25 O1- ATOM 0 H ASP A 58 1.105 13.073 -3.428 1.00 1.54 H new ATOM 0 HA ASP A 58 1.916 14.438 -5.952 1.00 52.00 H new ATOM 0 HB2 ASP A 58 0.916 15.744 -4.025 1.00 33.24 H new ATOM 0 HB3 ASP A 58 2.248 15.214 -3.017 1.00 33.24 H new ATOM 887 N SER A 59 4.514 14.321 -5.448 1.00 60.21 N ATOM 888 CA SER A 59 5.948 13.984 -5.392 1.00 54.11 C ATOM 889 C SER A 59 6.450 13.893 -3.931 1.00 51.42 C ATOM 890 O SER A 59 7.193 12.976 -3.573 1.00 32.40 O ATOM 891 CB SER A 59 6.751 15.047 -6.185 1.00 62.22 C ATOM 892 OG SER A 59 6.523 16.364 -5.686 1.00 1.02 O ATOM 0 H SER A 59 4.318 15.162 -5.991 1.00 60.21 H new ATOM 0 HA SER A 59 6.097 13.004 -5.844 1.00 54.11 H new ATOM 0 HB2 SER A 59 7.815 14.816 -6.128 1.00 62.22 H new ATOM 0 HB3 SER A 59 6.471 15.004 -7.238 1.00 62.22 H new ATOM 0 HG SER A 59 7.046 17.007 -6.209 1.00 1.02 H new ATOM 898 N LEU A 60 6.009 14.846 -3.092 1.00 4.34 N ATOM 899 CA LEU A 60 6.397 14.928 -1.674 1.00 53.11 C ATOM 900 C LEU A 60 5.710 13.806 -0.856 1.00 0.24 C ATOM 901 O LEU A 60 6.310 13.249 0.071 1.00 11.31 O ATOM 902 CB LEU A 60 6.073 16.362 -1.142 1.00 71.23 C ATOM 903 CG LEU A 60 6.654 16.787 0.260 1.00 73.24 C ATOM 904 CD1 LEU A 60 5.786 16.317 1.442 1.00 73.34 C ATOM 905 CD2 LEU A 60 8.112 16.305 0.426 1.00 2.34 C ATOM 0 H LEU A 60 5.369 15.586 -3.381 1.00 4.34 H new ATOM 0 HA LEU A 60 7.469 14.767 -1.563 1.00 53.11 H new ATOM 0 HB2 LEU A 60 6.430 17.079 -1.881 1.00 71.23 H new ATOM 0 HB3 LEU A 60 4.989 16.463 -1.097 1.00 71.23 H new ATOM 0 HG LEU A 60 6.640 17.877 0.278 1.00 73.24 H new ATOM 0 HD11 LEU A 60 6.240 16.641 2.378 1.00 73.34 H new ATOM 0 HD12 LEU A 60 4.788 16.747 1.354 1.00 73.34 H new ATOM 0 HD13 LEU A 60 5.714 15.229 1.431 1.00 73.34 H new ATOM 0 HD21 LEU A 60 8.488 16.612 1.402 1.00 2.34 H new ATOM 0 HD22 LEU A 60 8.147 15.218 0.349 1.00 2.34 H new ATOM 0 HD23 LEU A 60 8.732 16.744 -0.356 1.00 2.34 H new ATOM 917 N LEU A 61 4.461 13.459 -1.231 1.00 23.13 N ATOM 918 CA LEU A 61 3.728 12.311 -0.639 1.00 75.35 C ATOM 919 C LEU A 61 4.475 11.004 -1.003 1.00 3.34 C ATOM 920 O LEU A 61 4.544 10.063 -0.208 1.00 4.34 O ATOM 921 CB LEU A 61 2.242 12.292 -1.150 1.00 22.23 C ATOM 922 CG LEU A 61 1.149 11.734 -0.164 1.00 3.41 C ATOM 923 CD1 LEU A 61 -0.261 11.863 -0.762 1.00 30.44 C ATOM 924 CD2 LEU A 61 1.406 10.277 0.248 1.00 32.52 C ATOM 0 H LEU A 61 3.933 13.959 -1.946 1.00 23.13 H new ATOM 0 HA LEU A 61 3.694 12.405 0.446 1.00 75.35 H new ATOM 0 HB2 LEU A 61 1.965 13.311 -1.420 1.00 22.23 H new ATOM 0 HB3 LEU A 61 2.207 11.699 -2.064 1.00 22.23 H new ATOM 0 HG LEU A 61 1.216 12.348 0.734 1.00 3.41 H new ATOM 0 HD11 LEU A 61 -0.993 11.469 -0.057 1.00 30.44 H new ATOM 0 HD12 LEU A 61 -0.477 12.913 -0.961 1.00 30.44 H new ATOM 0 HD13 LEU A 61 -0.314 11.299 -1.693 1.00 30.44 H new ATOM 0 HD21 LEU A 61 0.620 9.947 0.928 1.00 32.52 H new ATOM 0 HD22 LEU A 61 1.408 9.643 -0.639 1.00 32.52 H new ATOM 0 HD23 LEU A 61 2.372 10.205 0.748 1.00 32.52 H new ATOM 936 N ALA A 62 5.062 10.992 -2.209 1.00 33.11 N ATOM 937 CA ALA A 62 5.858 9.875 -2.712 1.00 42.11 C ATOM 938 C ALA A 62 7.203 9.754 -1.965 1.00 72.13 C ATOM 939 O ALA A 62 7.755 8.658 -1.884 1.00 22.43 O ATOM 940 CB ALA A 62 6.052 10.033 -4.225 1.00 71.54 C ATOM 0 H ALA A 62 4.993 11.769 -2.866 1.00 33.11 H new ATOM 0 HA ALA A 62 5.323 8.944 -2.525 1.00 42.11 H new ATOM 0 HB1 ALA A 62 6.646 9.201 -4.605 1.00 71.54 H new ATOM 0 HB2 ALA A 62 5.080 10.039 -4.718 1.00 71.54 H new ATOM 0 HB3 ALA A 62 6.569 10.971 -4.430 1.00 71.54 H new ATOM 946 N THR A 63 7.712 10.888 -1.423 1.00 51.40 N ATOM 947 CA THR A 63 8.935 10.915 -0.590 1.00 42.43 C ATOM 948 C THR A 63 8.660 10.229 0.763 1.00 34.11 C ATOM 949 O THR A 63 9.522 9.531 1.320 1.00 41.22 O ATOM 950 CB THR A 63 9.418 12.390 -0.367 1.00 51.23 C ATOM 951 OG1 THR A 63 9.495 13.069 -1.630 1.00 2.45 O ATOM 952 CG2 THR A 63 10.791 12.466 0.324 1.00 61.44 C ATOM 0 H THR A 63 7.286 11.806 -1.552 1.00 51.40 H new ATOM 0 HA THR A 63 9.726 10.373 -1.109 1.00 42.43 H new ATOM 0 HB THR A 63 8.689 12.868 0.287 1.00 51.23 H new ATOM 0 HG1 THR A 63 8.617 13.051 -2.065 1.00 2.45 H new ATOM 0 HG21 THR A 63 11.076 13.510 0.453 1.00 61.44 H new ATOM 0 HG22 THR A 63 10.735 11.982 1.299 1.00 61.44 H new ATOM 0 HG23 THR A 63 11.536 11.960 -0.290 1.00 61.44 H new ATOM 960 N ARG A 64 7.434 10.440 1.269 1.00 32.53 N ATOM 961 CA ARG A 64 6.940 9.784 2.488 1.00 54.11 C ATOM 962 C ARG A 64 6.812 8.267 2.245 1.00 75.34 C ATOM 963 O ARG A 64 7.305 7.456 3.028 1.00 4.55 O ATOM 964 CB ARG A 64 5.565 10.383 2.902 1.00 3.03 C ATOM 965 CG ARG A 64 5.547 11.922 3.026 1.00 44.35 C ATOM 966 CD ARG A 64 4.178 12.478 3.466 1.00 12.02 C ATOM 967 NE ARG A 64 4.183 13.947 3.572 1.00 13.42 N ATOM 968 CZ ARG A 64 4.628 14.652 4.626 1.00 34.45 C ATOM 969 NH1 ARG A 64 5.095 14.054 5.713 1.00 52.03 N1+ ATOM 970 NH2 ARG A 64 4.585 15.972 4.583 1.00 4.03 N ATOM 0 H ARG A 64 6.757 11.072 0.842 1.00 32.53 H new ATOM 0 HA ARG A 64 7.649 9.956 3.298 1.00 54.11 H new ATOM 0 HB2 ARG A 64 4.816 10.082 2.169 1.00 3.03 H new ATOM 0 HB3 ARG A 64 5.268 9.951 3.858 1.00 3.03 H new ATOM 0 HG2 ARG A 64 6.306 12.231 3.745 1.00 44.35 H new ATOM 0 HG3 ARG A 64 5.819 12.361 2.066 1.00 44.35 H new ATOM 0 HD2 ARG A 64 3.415 12.169 2.751 1.00 12.02 H new ATOM 0 HD3 ARG A 64 3.905 12.047 4.429 1.00 12.02 H new ATOM 0 HE ARG A 64 3.818 14.474 2.778 1.00 13.42 H new ATOM 0 HH11 ARG A 64 5.122 13.036 5.763 1.00 52.03 H new ATOM 0 HH12 ARG A 64 5.427 14.612 6.499 1.00 52.03 H new ATOM 0 HH21 ARG A 64 4.217 16.444 3.757 1.00 4.03 H new ATOM 0 HH22 ARG A 64 4.920 16.519 5.376 1.00 4.03 H new ATOM 984 N LEU A 65 6.185 7.925 1.104 1.00 23.21 N ATOM 985 CA LEU A 65 5.848 6.541 0.724 1.00 72.34 C ATOM 986 C LEU A 65 7.118 5.695 0.514 1.00 54.43 C ATOM 987 O LEU A 65 7.192 4.558 0.998 1.00 25.32 O ATOM 988 CB LEU A 65 4.939 6.572 -0.550 1.00 22.14 C ATOM 989 CG LEU A 65 4.199 5.244 -0.958 1.00 24.14 C ATOM 990 CD1 LEU A 65 5.104 4.251 -1.723 1.00 70.21 C ATOM 991 CD2 LEU A 65 3.548 4.567 0.274 1.00 24.43 C ATOM 0 H LEU A 65 5.894 8.613 0.410 1.00 23.21 H new ATOM 0 HA LEU A 65 5.296 6.063 1.533 1.00 72.34 H new ATOM 0 HB2 LEU A 65 4.184 7.344 -0.404 1.00 22.14 H new ATOM 0 HB3 LEU A 65 5.555 6.884 -1.393 1.00 22.14 H new ATOM 0 HG LEU A 65 3.411 5.536 -1.652 1.00 24.14 H new ATOM 0 HD11 LEU A 65 4.533 3.357 -1.974 1.00 70.21 H new ATOM 0 HD12 LEU A 65 5.466 4.720 -2.638 1.00 70.21 H new ATOM 0 HD13 LEU A 65 5.952 3.975 -1.097 1.00 70.21 H new ATOM 0 HD21 LEU A 65 3.044 3.652 -0.038 1.00 24.43 H new ATOM 0 HD22 LEU A 65 4.319 4.325 1.006 1.00 24.43 H new ATOM 0 HD23 LEU A 65 2.823 5.246 0.722 1.00 24.43 H new ATOM 1003 N THR A 66 8.111 6.266 -0.198 1.00 13.30 N ATOM 1004 CA THR A 66 9.412 5.616 -0.412 1.00 12.21 C ATOM 1005 C THR A 66 10.101 5.340 0.939 1.00 63.33 C ATOM 1006 O THR A 66 10.777 4.322 1.100 1.00 13.30 O ATOM 1007 CB THR A 66 10.343 6.482 -1.329 1.00 64.34 C ATOM 1008 OG1 THR A 66 10.373 7.833 -0.856 1.00 64.20 O ATOM 1009 CG2 THR A 66 9.892 6.473 -2.804 1.00 73.01 C ATOM 0 H THR A 66 8.031 7.184 -0.636 1.00 13.30 H new ATOM 0 HA THR A 66 9.231 4.669 -0.920 1.00 12.21 H new ATOM 0 HB THR A 66 11.338 6.039 -1.282 1.00 64.34 H new ATOM 0 HG1 THR A 66 9.546 8.289 -1.116 1.00 64.20 H new ATOM 0 HG21 THR A 66 10.570 7.088 -3.396 1.00 73.01 H new ATOM 0 HG22 THR A 66 9.905 5.451 -3.182 1.00 73.01 H new ATOM 0 HG23 THR A 66 8.881 6.874 -2.878 1.00 73.01 H new ATOM 1017 N GLY A 67 9.901 6.272 1.889 1.00 33.30 N ATOM 1018 CA GLY A 67 10.365 6.127 3.266 1.00 10.21 C ATOM 1019 C GLY A 67 9.782 4.905 3.980 1.00 3.13 C ATOM 1020 O GLY A 67 10.508 4.195 4.674 1.00 60.41 O ATOM 0 H GLY A 67 9.410 7.149 1.714 1.00 33.30 H new ATOM 0 HA2 GLY A 67 11.453 6.055 3.269 1.00 10.21 H new ATOM 0 HA3 GLY A 67 10.103 7.025 3.826 1.00 10.21 H new ATOM 1024 N GLN A 68 8.469 4.650 3.799 1.00 64.34 N ATOM 1025 CA GLN A 68 7.787 3.464 4.378 1.00 53.45 C ATOM 1026 C GLN A 68 8.367 2.158 3.798 1.00 62.14 C ATOM 1027 O GLN A 68 8.524 1.165 4.516 1.00 45.22 O ATOM 1028 CB GLN A 68 6.250 3.539 4.137 1.00 60.11 C ATOM 1029 CG GLN A 68 5.442 4.289 5.220 1.00 51.01 C ATOM 1030 CD GLN A 68 5.871 5.740 5.451 1.00 4.24 C ATOM 1031 OE1 GLN A 68 5.288 6.644 4.698 1.00 22.22 O flip ATOM 1032 NE2 GLN A 68 6.710 6.042 6.302 1.00 65.31 N flip ATOM 0 H GLN A 68 7.853 5.252 3.253 1.00 64.34 H new ATOM 0 HA GLN A 68 7.964 3.464 5.454 1.00 53.45 H new ATOM 0 HB2 GLN A 68 6.074 4.023 3.177 1.00 60.11 H new ATOM 0 HB3 GLN A 68 5.862 2.523 4.058 1.00 60.11 H new ATOM 0 HG2 GLN A 68 4.388 4.276 4.941 1.00 51.01 H new ATOM 0 HG3 GLN A 68 5.529 3.745 6.160 1.00 51.01 H new ATOM 0 HE21 GLN A 68 7.144 5.315 6.871 1.00 65.31 H new ATOM 0 HE22 GLN A 68 6.970 7.019 6.438 1.00 65.31 H new ATOM 1041 N LEU A 69 8.682 2.191 2.493 1.00 1.33 N ATOM 1042 CA LEU A 69 9.313 1.065 1.778 1.00 1.03 C ATOM 1043 C LEU A 69 10.723 0.802 2.321 1.00 4.23 C ATOM 1044 O LEU A 69 11.140 -0.345 2.438 1.00 74.44 O ATOM 1045 CB LEU A 69 9.365 1.376 0.268 1.00 24.03 C ATOM 1046 CG LEU A 69 7.978 1.601 -0.390 1.00 51.33 C ATOM 1047 CD1 LEU A 69 8.117 2.142 -1.810 1.00 34.13 C ATOM 1048 CD2 LEU A 69 7.130 0.317 -0.362 1.00 45.31 C ATOM 0 H LEU A 69 8.506 3.002 1.900 1.00 1.33 H new ATOM 0 HA LEU A 69 8.717 0.166 1.937 1.00 1.03 H new ATOM 0 HB2 LEU A 69 9.975 2.266 0.114 1.00 24.03 H new ATOM 0 HB3 LEU A 69 9.866 0.554 -0.243 1.00 24.03 H new ATOM 0 HG LEU A 69 7.455 2.354 0.199 1.00 51.33 H new ATOM 0 HD11 LEU A 69 7.127 2.288 -2.242 1.00 34.13 H new ATOM 0 HD12 LEU A 69 8.647 3.094 -1.786 1.00 34.13 H new ATOM 0 HD13 LEU A 69 8.676 1.430 -2.417 1.00 34.13 H new ATOM 0 HD21 LEU A 69 6.165 0.508 -0.830 1.00 45.31 H new ATOM 0 HD22 LEU A 69 7.647 -0.473 -0.907 1.00 45.31 H new ATOM 0 HD23 LEU A 69 6.976 0.005 0.671 1.00 45.31 H new ATOM 1060 N HIS A 70 11.421 1.901 2.681 1.00 74.05 N ATOM 1061 CA HIS A 70 12.768 1.855 3.283 1.00 35.14 C ATOM 1062 C HIS A 70 12.737 1.155 4.655 1.00 54.13 C ATOM 1063 O HIS A 70 13.681 0.448 5.026 1.00 71.21 O ATOM 1064 CB HIS A 70 13.365 3.288 3.410 1.00 55.13 C ATOM 1065 CG HIS A 70 13.707 3.932 2.091 1.00 1.41 C ATOM 1066 ND1 HIS A 70 13.556 5.277 1.834 1.00 15.33 N ATOM 1067 CD2 HIS A 70 14.224 3.400 0.966 1.00 4.13 C ATOM 1068 CE1 HIS A 70 13.966 5.534 0.609 1.00 34.32 C ATOM 1069 NE2 HIS A 70 14.378 4.413 0.062 1.00 61.42 N ATOM 0 H HIS A 70 11.063 2.848 2.561 1.00 74.05 H new ATOM 0 HA HIS A 70 13.411 1.273 2.622 1.00 35.14 H new ATOM 0 HB2 HIS A 70 12.652 3.922 3.937 1.00 55.13 H new ATOM 0 HB3 HIS A 70 14.265 3.242 4.024 1.00 55.13 H new ATOM 0 HD1 HIS A 70 13.185 5.965 2.489 1.00 15.33 H new ATOM 0 HD2 HIS A 70 14.472 2.361 0.808 1.00 4.13 H new ATOM 0 HE1 HIS A 70 13.964 6.504 0.134 1.00 34.32 H new ATOM 1078 N GLN A 71 11.630 1.354 5.386 1.00 51.42 N ATOM 1079 CA GLN A 71 11.398 0.741 6.709 1.00 45.22 C ATOM 1080 C GLN A 71 11.029 -0.749 6.568 1.00 10.23 C ATOM 1081 O GLN A 71 11.245 -1.542 7.491 1.00 1.43 O ATOM 1082 CB GLN A 71 10.293 1.528 7.450 1.00 34.14 C ATOM 1083 CG GLN A 71 10.636 3.015 7.633 1.00 42.30 C ATOM 1084 CD GLN A 71 9.576 3.795 8.408 1.00 63.32 C ATOM 1085 OE1 GLN A 71 8.661 4.435 7.697 1.00 55.01 O flip ATOM 1086 NE2 GLN A 71 9.592 3.842 9.640 1.00 73.24 N flip ATOM 0 H GLN A 71 10.862 1.949 5.076 1.00 51.42 H new ATOM 0 HA GLN A 71 12.316 0.790 7.294 1.00 45.22 H new ATOM 0 HB2 GLN A 71 9.359 1.442 6.895 1.00 34.14 H new ATOM 0 HB3 GLN A 71 10.126 1.076 8.428 1.00 34.14 H new ATOM 0 HG2 GLN A 71 11.590 3.098 8.154 1.00 42.30 H new ATOM 0 HG3 GLN A 71 10.768 3.472 6.652 1.00 42.30 H new ATOM 0 HE21 GLN A 71 10.310 3.338 10.160 1.00 73.24 H new ATOM 0 HE22 GLN A 71 8.887 4.385 10.139 1.00 73.24 H new ATOM 1095 N ALA A 72 10.487 -1.120 5.391 1.00 23.20 N ATOM 1096 CA ALA A 72 10.234 -2.531 5.021 1.00 10.14 C ATOM 1097 C ALA A 72 11.513 -3.206 4.468 1.00 11.15 C ATOM 1098 O ALA A 72 11.494 -4.393 4.125 1.00 32.53 O ATOM 1099 CB ALA A 72 9.090 -2.616 3.993 1.00 20.04 C ATOM 0 H ALA A 72 10.212 -0.453 4.670 1.00 23.20 H new ATOM 0 HA ALA A 72 9.938 -3.068 5.922 1.00 10.14 H new ATOM 0 HB1 ALA A 72 8.914 -3.659 3.730 1.00 20.04 H new ATOM 0 HB2 ALA A 72 8.182 -2.192 4.423 1.00 20.04 H new ATOM 0 HB3 ALA A 72 9.363 -2.057 3.098 1.00 20.04 H new ATOM 1105 N GLY A 73 12.615 -2.428 4.382 1.00 2.24 N ATOM 1106 CA GLY A 73 13.905 -2.923 3.893 1.00 61.24 C ATOM 1107 C GLY A 73 13.953 -3.052 2.387 1.00 11.31 C ATOM 1108 O GLY A 73 14.575 -3.973 1.867 1.00 43.42 O ATOM 0 H GLY A 73 12.627 -1.444 4.650 1.00 2.24 H new ATOM 0 HA2 GLY A 73 14.695 -2.247 4.220 1.00 61.24 H new ATOM 0 HA3 GLY A 73 14.110 -3.895 4.343 1.00 61.24 H new ATOM 1112 N TYR A 74 13.258 -2.146 1.685 1.00 21.33 N ATOM 1113 CA TYR A 74 13.311 -2.049 0.213 1.00 62.10 C ATOM 1114 C TYR A 74 13.861 -0.677 -0.158 1.00 51.04 C ATOM 1115 O TYR A 74 13.433 0.329 0.413 1.00 43.51 O ATOM 1116 CB TYR A 74 11.907 -2.203 -0.439 1.00 12.33 C ATOM 1117 CG TYR A 74 11.070 -3.384 0.068 1.00 53.31 C ATOM 1118 CD1 TYR A 74 9.730 -3.209 0.424 1.00 12.54 C ATOM 1119 CD2 TYR A 74 11.622 -4.661 0.204 1.00 53.10 C ATOM 1120 CE1 TYR A 74 8.976 -4.261 0.893 1.00 52.55 C ATOM 1121 CE2 TYR A 74 10.864 -5.717 0.671 1.00 32.41 C ATOM 1122 CZ TYR A 74 9.543 -5.509 1.021 1.00 71.23 C ATOM 1123 OH TYR A 74 8.788 -6.563 1.507 1.00 34.40 O ATOM 0 H TYR A 74 12.642 -1.458 2.118 1.00 21.33 H new ATOM 0 HA TYR A 74 13.945 -2.856 -0.154 1.00 62.10 H new ATOM 0 HB2 TYR A 74 11.345 -1.284 -0.272 1.00 12.33 H new ATOM 0 HB3 TYR A 74 12.035 -2.307 -1.516 1.00 12.33 H new ATOM 0 HD1 TYR A 74 9.279 -2.232 0.330 1.00 12.54 H new ATOM 0 HD2 TYR A 74 12.656 -4.824 -0.060 1.00 53.10 H new ATOM 0 HE1 TYR A 74 7.941 -4.107 1.160 1.00 52.55 H new ATOM 0 HE2 TYR A 74 11.301 -6.700 0.762 1.00 32.41 H new ATOM 0 HH TYR A 74 7.952 -6.219 1.885 1.00 34.40 H new ATOM 1133 N GLU A 75 14.792 -0.629 -1.116 1.00 30.25 N ATOM 1134 CA GLU A 75 15.279 0.644 -1.655 1.00 41.40 C ATOM 1135 C GLU A 75 14.210 1.208 -2.615 1.00 12.03 C ATOM 1136 O GLU A 75 13.624 0.463 -3.412 1.00 11.22 O ATOM 1137 CB GLU A 75 16.647 0.451 -2.350 1.00 4.53 C ATOM 1138 CG GLU A 75 17.269 1.737 -2.951 1.00 64.50 C ATOM 1139 CD GLU A 75 17.514 2.867 -1.928 1.00 52.24 C ATOM 1140 OE1 GLU A 75 16.664 3.776 -1.800 1.00 24.20 O ATOM 1141 OE2 GLU A 75 18.563 2.860 -1.255 1.00 40.51 O1- ATOM 0 H GLU A 75 15.222 -1.455 -1.533 1.00 30.25 H new ATOM 0 HA GLU A 75 15.439 1.362 -0.851 1.00 41.40 H new ATOM 0 HB2 GLU A 75 17.347 0.031 -1.628 1.00 4.53 H new ATOM 0 HB3 GLU A 75 16.531 -0.284 -3.147 1.00 4.53 H new ATOM 0 HG2 GLU A 75 18.217 1.480 -3.424 1.00 64.50 H new ATOM 0 HG3 GLU A 75 16.612 2.111 -3.736 1.00 64.50 H new ATOM 1148 N ALA A 76 13.968 2.517 -2.517 1.00 70.33 N ATOM 1149 CA ALA A 76 12.841 3.195 -3.175 1.00 75.30 C ATOM 1150 C ALA A 76 13.222 4.643 -3.501 1.00 43.33 C ATOM 1151 O ALA A 76 13.692 5.378 -2.628 1.00 71.03 O ATOM 1152 CB ALA A 76 11.615 3.131 -2.262 1.00 20.55 C ATOM 0 H ALA A 76 14.556 3.148 -1.972 1.00 70.33 H new ATOM 0 HA ALA A 76 12.600 2.696 -4.114 1.00 75.30 H new ATOM 0 HB1 ALA A 76 10.776 3.632 -2.744 1.00 20.55 H new ATOM 0 HB2 ALA A 76 11.356 2.089 -2.073 1.00 20.55 H new ATOM 0 HB3 ALA A 76 11.839 3.626 -1.317 1.00 20.55 H new ATOM 1158 N GLN A 77 13.014 5.040 -4.765 1.00 34.23 N ATOM 1159 CA GLN A 77 13.424 6.354 -5.289 1.00 51.31 C ATOM 1160 C GLN A 77 12.223 7.117 -5.865 1.00 12.24 C ATOM 1161 O GLN A 77 11.275 6.515 -6.377 1.00 53.11 O ATOM 1162 CB GLN A 77 14.517 6.169 -6.380 1.00 13.23 C ATOM 1163 CG GLN A 77 15.856 5.592 -5.862 1.00 44.22 C ATOM 1164 CD GLN A 77 16.565 6.516 -4.869 1.00 14.22 C ATOM 1165 OE1 GLN A 77 16.381 6.421 -3.654 1.00 54.35 O ATOM 1166 NE2 GLN A 77 17.380 7.426 -5.379 1.00 65.53 N ATOM 0 H GLN A 77 12.552 4.453 -5.460 1.00 34.23 H new ATOM 0 HA GLN A 77 13.833 6.941 -4.466 1.00 51.31 H new ATOM 0 HB2 GLN A 77 14.129 5.509 -7.156 1.00 13.23 H new ATOM 0 HB3 GLN A 77 14.710 7.134 -6.849 1.00 13.23 H new ATOM 0 HG2 GLN A 77 15.669 4.630 -5.384 1.00 44.22 H new ATOM 0 HG3 GLN A 77 16.516 5.405 -6.709 1.00 44.22 H new ATOM 0 HE21 GLN A 77 17.514 7.482 -6.389 1.00 65.53 H new ATOM 0 HE22 GLN A 77 17.874 8.071 -4.762 1.00 65.53 H new ATOM 1175 N LEU A 78 12.298 8.453 -5.765 1.00 44.24 N ATOM 1176 CA LEU A 78 11.297 9.382 -6.319 1.00 21.22 C ATOM 1177 C LEU A 78 11.290 9.336 -7.844 1.00 43.43 C ATOM 1178 O LEU A 78 10.231 9.426 -8.466 1.00 41.43 O ATOM 1179 CB LEU A 78 11.568 10.836 -5.829 1.00 14.23 C ATOM 1180 CG LEU A 78 11.047 11.178 -4.399 1.00 15.05 C ATOM 1181 CD1 LEU A 78 9.532 10.952 -4.313 1.00 34.43 C ATOM 1182 CD2 LEU A 78 11.801 10.401 -3.283 1.00 45.24 C ATOM 0 H LEU A 78 13.066 8.927 -5.290 1.00 44.24 H new ATOM 0 HA LEU A 78 10.317 9.067 -5.962 1.00 21.22 H new ATOM 0 HB2 LEU A 78 12.643 11.014 -5.856 1.00 14.23 H new ATOM 0 HB3 LEU A 78 11.112 11.529 -6.537 1.00 14.23 H new ATOM 0 HG LEU A 78 11.253 12.234 -4.225 1.00 15.05 H new ATOM 0 HD11 LEU A 78 9.184 11.195 -3.309 1.00 34.43 H new ATOM 0 HD12 LEU A 78 9.027 11.592 -5.037 1.00 34.43 H new ATOM 0 HD13 LEU A 78 9.307 9.908 -4.532 1.00 34.43 H new ATOM 0 HD21 LEU A 78 11.397 10.679 -2.310 1.00 45.24 H new ATOM 0 HD22 LEU A 78 11.674 9.329 -3.436 1.00 45.24 H new ATOM 0 HD23 LEU A 78 12.862 10.650 -3.320 1.00 45.24 H new ATOM 1194 N SER A 79 12.495 9.213 -8.423 1.00 25.13 N ATOM 1195 CA SER A 79 12.688 9.104 -9.871 1.00 0.45 C ATOM 1196 C SER A 79 11.937 7.878 -10.436 1.00 13.22 C ATOM 1197 O SER A 79 11.321 7.957 -11.507 1.00 11.33 O ATOM 1198 CB SER A 79 14.199 9.009 -10.187 1.00 20.11 C ATOM 1199 OG SER A 79 14.443 9.060 -11.583 1.00 63.51 O ATOM 0 H SER A 79 13.366 9.187 -7.893 1.00 25.13 H new ATOM 0 HA SER A 79 12.278 9.994 -10.348 1.00 0.45 H new ATOM 0 HB2 SER A 79 14.727 9.826 -9.694 1.00 20.11 H new ATOM 0 HB3 SER A 79 14.599 8.080 -9.781 1.00 20.11 H new ATOM 0 HG SER A 79 15.407 8.999 -11.749 1.00 63.51 H new ATOM 1205 N ASP A 80 11.979 6.752 -9.682 1.00 1.33 N ATOM 1206 CA ASP A 80 11.349 5.493 -10.102 1.00 30.24 C ATOM 1207 C ASP A 80 9.824 5.560 -9.936 1.00 73.44 C ATOM 1208 O ASP A 80 9.114 5.126 -10.826 1.00 53.41 O ATOM 1209 CB ASP A 80 11.924 4.272 -9.335 1.00 53.05 C ATOM 1210 CG ASP A 80 11.488 2.926 -9.966 1.00 53.20 C ATOM 1211 OD1 ASP A 80 10.637 2.213 -9.409 1.00 52.33 O ATOM 1212 OD2 ASP A 80 12.005 2.593 -11.050 1.00 10.01 O1- ATOM 0 H ASP A 80 12.447 6.699 -8.777 1.00 1.33 H new ATOM 0 HA ASP A 80 11.580 5.357 -11.159 1.00 30.24 H new ATOM 0 HB2 ASP A 80 13.012 4.331 -9.325 1.00 53.05 H new ATOM 0 HB3 ASP A 80 11.593 4.309 -8.297 1.00 53.05 H new ATOM 1217 N LEU A 81 9.334 6.121 -8.805 1.00 74.15 N ATOM 1218 CA LEU A 81 7.887 6.309 -8.551 1.00 5.11 C ATOM 1219 C LEU A 81 7.252 7.273 -9.577 1.00 21.15 C ATOM 1220 O LEU A 81 6.098 7.092 -9.980 1.00 13.13 O ATOM 1221 CB LEU A 81 7.664 6.811 -7.079 1.00 54.12 C ATOM 1222 CG LEU A 81 6.585 6.036 -6.263 1.00 51.30 C ATOM 1223 CD1 LEU A 81 6.571 6.454 -4.786 1.00 0.24 C ATOM 1224 CD2 LEU A 81 5.178 6.171 -6.877 1.00 3.20 C ATOM 0 H LEU A 81 9.929 6.455 -8.046 1.00 74.15 H new ATOM 0 HA LEU A 81 7.388 5.347 -8.670 1.00 5.11 H new ATOM 0 HB2 LEU A 81 8.612 6.750 -6.545 1.00 54.12 H new ATOM 0 HB3 LEU A 81 7.384 7.864 -7.111 1.00 54.12 H new ATOM 0 HG LEU A 81 6.867 4.984 -6.313 1.00 51.30 H new ATOM 0 HD11 LEU A 81 5.805 5.889 -4.255 1.00 0.24 H new ATOM 0 HD12 LEU A 81 7.545 6.251 -4.341 1.00 0.24 H new ATOM 0 HD13 LEU A 81 6.353 7.519 -4.711 1.00 0.24 H new ATOM 0 HD21 LEU A 81 4.462 5.614 -6.273 1.00 3.20 H new ATOM 0 HD22 LEU A 81 4.891 7.222 -6.902 1.00 3.20 H new ATOM 0 HD23 LEU A 81 5.184 5.773 -7.892 1.00 3.20 H new ATOM 1236 N PHE A 82 8.034 8.276 -10.005 1.00 24.12 N ATOM 1237 CA PHE A 82 7.606 9.271 -11.006 1.00 60.00 C ATOM 1238 C PHE A 82 7.356 8.587 -12.372 1.00 71.45 C ATOM 1239 O PHE A 82 6.403 8.919 -13.087 1.00 4.01 O ATOM 1240 CB PHE A 82 8.676 10.391 -11.125 1.00 43.43 C ATOM 1241 CG PHE A 82 8.273 11.559 -12.017 1.00 12.01 C ATOM 1242 CD1 PHE A 82 8.795 11.702 -13.306 1.00 13.30 C ATOM 1243 CD2 PHE A 82 7.358 12.516 -11.565 1.00 61.11 C ATOM 1244 CE1 PHE A 82 8.419 12.763 -14.108 1.00 43.04 C ATOM 1245 CE2 PHE A 82 6.986 13.576 -12.371 1.00 71.25 C ATOM 1246 CZ PHE A 82 7.517 13.698 -13.641 1.00 71.24 C ATOM 0 H PHE A 82 8.985 8.422 -9.666 1.00 24.12 H new ATOM 0 HA PHE A 82 6.668 9.725 -10.685 1.00 60.00 H new ATOM 0 HB2 PHE A 82 8.898 10.772 -10.128 1.00 43.43 H new ATOM 0 HB3 PHE A 82 9.597 9.956 -11.512 1.00 43.43 H new ATOM 0 HD1 PHE A 82 9.501 10.975 -13.680 1.00 13.30 H new ATOM 0 HD2 PHE A 82 6.937 12.426 -10.574 1.00 61.11 H new ATOM 0 HE1 PHE A 82 8.831 12.861 -15.101 1.00 43.04 H new ATOM 0 HE2 PHE A 82 6.280 14.309 -12.008 1.00 71.25 H new ATOM 0 HZ PHE A 82 7.226 14.527 -14.270 1.00 71.24 H new ATOM 1256 N ASN A 83 8.223 7.610 -12.693 1.00 71.43 N ATOM 1257 CA ASN A 83 8.145 6.815 -13.931 1.00 50.35 C ATOM 1258 C ASN A 83 7.148 5.642 -13.781 1.00 43.32 C ATOM 1259 O ASN A 83 6.507 5.241 -14.758 1.00 2.43 O ATOM 1260 CB ASN A 83 9.557 6.282 -14.285 1.00 25.24 C ATOM 1261 CG ASN A 83 9.602 5.424 -15.559 1.00 54.41 C ATOM 1262 OD1 ASN A 83 8.854 5.644 -16.513 1.00 3.24 O ATOM 1263 ND2 ASN A 83 10.485 4.441 -15.582 1.00 11.23 N ATOM 0 H ASN A 83 9.006 7.348 -12.094 1.00 71.43 H new ATOM 0 HA ASN A 83 7.782 7.454 -14.736 1.00 50.35 H new ATOM 0 HB2 ASN A 83 10.233 7.128 -14.406 1.00 25.24 H new ATOM 0 HB3 ASN A 83 9.931 5.692 -13.449 1.00 25.24 H new ATOM 0 HD21 ASN A 83 10.560 3.842 -16.404 1.00 11.23 H new ATOM 0 HD22 ASN A 83 11.092 4.282 -14.778 1.00 11.23 H new ATOM 1270 N HIS A 84 7.005 5.115 -12.546 1.00 15.15 N ATOM 1271 CA HIS A 84 6.136 3.950 -12.246 1.00 42.10 C ATOM 1272 C HIS A 84 5.032 4.377 -11.252 1.00 13.12 C ATOM 1273 O HIS A 84 5.201 4.209 -10.035 1.00 54.15 O ATOM 1274 CB HIS A 84 6.949 2.763 -11.630 1.00 72.20 C ATOM 1275 CG HIS A 84 8.080 2.189 -12.453 1.00 43.14 C ATOM 1276 ND1 HIS A 84 8.152 0.856 -12.820 1.00 55.03 N ATOM 1277 CD2 HIS A 84 9.223 2.749 -12.911 1.00 43.43 C ATOM 1278 CE1 HIS A 84 9.281 0.637 -13.459 1.00 31.22 C ATOM 1279 NE2 HIS A 84 9.949 1.766 -13.521 1.00 32.13 N ATOM 0 H HIS A 84 7.488 5.483 -11.727 1.00 15.15 H new ATOM 0 HA HIS A 84 5.697 3.610 -13.184 1.00 42.10 H new ATOM 0 HB2 HIS A 84 7.362 3.097 -10.678 1.00 72.20 H new ATOM 0 HB3 HIS A 84 6.250 1.956 -11.409 1.00 72.20 H new ATOM 0 HD1 HIS A 84 7.440 0.152 -12.625 1.00 55.03 H new ATOM 0 HD2 HIS A 84 9.510 3.786 -12.812 1.00 43.43 H new ATOM 0 HE1 HIS A 84 9.604 -0.311 -13.864 1.00 31.22 H new ATOM 1288 N PRO A 85 3.906 4.992 -11.728 1.00 12.11 N ATOM 1289 CA PRO A 85 2.767 5.309 -10.853 1.00 14.33 C ATOM 1290 C PRO A 85 1.902 4.052 -10.576 1.00 63.32 C ATOM 1291 O PRO A 85 1.320 3.940 -9.506 1.00 54.33 O ATOM 1292 CB PRO A 85 1.995 6.422 -11.629 1.00 72.15 C ATOM 1293 CG PRO A 85 2.800 6.691 -12.884 1.00 11.34 C ATOM 1294 CD PRO A 85 3.641 5.454 -13.114 1.00 63.43 C ATOM 0 HA PRO A 85 3.069 5.649 -9.862 1.00 14.33 H new ATOM 0 HB2 PRO A 85 0.985 6.096 -11.876 1.00 72.15 H new ATOM 0 HB3 PRO A 85 1.900 7.325 -11.025 1.00 72.15 H new ATOM 0 HG2 PRO A 85 2.145 6.881 -13.734 1.00 11.34 H new ATOM 0 HG3 PRO A 85 3.429 7.573 -12.763 1.00 11.34 H new ATOM 0 HD2 PRO A 85 3.109 4.703 -13.699 1.00 63.43 H new ATOM 0 HD3 PRO A 85 4.562 5.682 -13.650 1.00 63.43 H new ATOM 1302 N ARG A 86 1.817 3.140 -11.570 1.00 35.33 N ATOM 1303 CA ARG A 86 1.175 1.812 -11.463 1.00 52.33 C ATOM 1304 C ARG A 86 1.729 1.023 -10.250 1.00 60.22 C ATOM 1305 O ARG A 86 2.947 0.838 -10.150 1.00 45.42 O ATOM 1306 CB ARG A 86 1.478 1.055 -12.791 1.00 5.20 C ATOM 1307 CG ARG A 86 0.476 -0.033 -13.206 1.00 44.40 C ATOM 1308 CD ARG A 86 -0.909 0.558 -13.535 1.00 74.33 C ATOM 1309 NE ARG A 86 -0.855 1.850 -14.231 1.00 11.24 N ATOM 1310 CZ ARG A 86 -0.886 2.043 -15.551 1.00 15.32 C ATOM 1311 NH1 ARG A 86 -0.979 1.031 -16.400 1.00 11.03 N1+ ATOM 1312 NH2 ARG A 86 -0.859 3.280 -16.002 1.00 51.52 N ATOM 0 H ARG A 86 2.205 3.314 -12.497 1.00 35.33 H new ATOM 0 HA ARG A 86 0.101 1.918 -11.309 1.00 52.33 H new ATOM 0 HB2 ARG A 86 1.537 1.788 -13.595 1.00 5.20 H new ATOM 0 HB3 ARG A 86 2.463 0.596 -12.705 1.00 5.20 H new ATOM 0 HG2 ARG A 86 0.859 -0.567 -14.076 1.00 44.40 H new ATOM 0 HG3 ARG A 86 0.378 -0.762 -12.402 1.00 44.40 H new ATOM 0 HD2 ARG A 86 -1.459 -0.153 -14.151 1.00 74.33 H new ATOM 0 HD3 ARG A 86 -1.471 0.679 -12.609 1.00 74.33 H new ATOM 0 HE ARG A 86 -0.787 2.683 -13.647 1.00 11.24 H new ATOM 0 HH11 ARG A 86 -1.029 0.074 -16.050 1.00 11.03 H new ATOM 0 HH12 ARG A 86 -1.001 1.208 -17.404 1.00 11.03 H new ATOM 0 HH21 ARG A 86 -0.815 4.061 -15.347 1.00 51.52 H new ATOM 0 HH22 ARG A 86 -0.882 3.457 -17.006 1.00 51.52 H new ATOM 1326 N LEU A 87 0.828 0.555 -9.364 1.00 52.23 N ATOM 1327 CA LEU A 87 1.201 -0.052 -8.071 1.00 35.35 C ATOM 1328 C LEU A 87 2.089 -1.289 -8.256 1.00 4.43 C ATOM 1329 O LEU A 87 3.207 -1.319 -7.747 1.00 70.10 O ATOM 1330 CB LEU A 87 -0.077 -0.369 -7.235 1.00 71.12 C ATOM 1331 CG LEU A 87 0.115 -0.700 -5.701 1.00 12.14 C ATOM 1332 CD1 LEU A 87 -1.175 -0.402 -4.917 1.00 51.01 C ATOM 1333 CD2 LEU A 87 0.537 -2.171 -5.464 1.00 40.12 C ATOM 0 H LEU A 87 -0.179 0.587 -9.525 1.00 52.23 H new ATOM 0 HA LEU A 87 1.797 0.671 -7.515 1.00 35.35 H new ATOM 0 HB2 LEU A 87 -0.750 0.485 -7.313 1.00 71.12 H new ATOM 0 HB3 LEU A 87 -0.582 -1.215 -7.701 1.00 71.12 H new ATOM 0 HG LEU A 87 0.920 -0.060 -5.341 1.00 12.14 H new ATOM 0 HD11 LEU A 87 -1.023 -0.636 -3.863 1.00 51.01 H new ATOM 0 HD12 LEU A 87 -1.429 0.653 -5.021 1.00 51.01 H new ATOM 0 HD13 LEU A 87 -1.989 -1.011 -5.310 1.00 51.01 H new ATOM 0 HD21 LEU A 87 0.656 -2.348 -4.395 1.00 40.12 H new ATOM 0 HD22 LEU A 87 -0.230 -2.838 -5.859 1.00 40.12 H new ATOM 0 HD23 LEU A 87 1.482 -2.365 -5.971 1.00 40.12 H new ATOM 1345 N ALA A 88 1.590 -2.294 -8.996 1.00 11.20 N ATOM 1346 CA ALA A 88 2.286 -3.579 -9.168 1.00 54.51 C ATOM 1347 C ALA A 88 3.558 -3.437 -10.019 1.00 72.31 C ATOM 1348 O ALA A 88 4.516 -4.187 -9.831 1.00 71.01 O ATOM 1349 CB ALA A 88 1.347 -4.606 -9.791 1.00 4.35 C ATOM 0 H ALA A 88 0.699 -2.239 -9.489 1.00 11.20 H new ATOM 0 HA ALA A 88 2.592 -3.921 -8.179 1.00 54.51 H new ATOM 0 HB1 ALA A 88 1.873 -5.553 -9.913 1.00 4.35 H new ATOM 0 HB2 ALA A 88 0.484 -4.752 -9.141 1.00 4.35 H new ATOM 0 HB3 ALA A 88 1.011 -4.249 -10.765 1.00 4.35 H new ATOM 1355 N ASP A 89 3.543 -2.478 -10.967 1.00 21.05 N ATOM 1356 CA ASP A 89 4.694 -2.208 -11.855 1.00 73.42 C ATOM 1357 C ASP A 89 5.839 -1.529 -11.081 1.00 74.44 C ATOM 1358 O ASP A 89 7.016 -1.744 -11.383 1.00 30.21 O ATOM 1359 CB ASP A 89 4.254 -1.351 -13.071 1.00 52.41 C ATOM 1360 CG ASP A 89 5.398 -1.039 -14.056 1.00 34.03 C ATOM 1361 OD1 ASP A 89 5.906 -1.984 -14.700 1.00 34.35 O ATOM 1362 OD2 ASP A 89 5.784 0.139 -14.204 1.00 52.34 O1- ATOM 0 H ASP A 89 2.740 -1.873 -11.139 1.00 21.05 H new ATOM 0 HA ASP A 89 5.068 -3.161 -12.230 1.00 73.42 H new ATOM 0 HB2 ASP A 89 3.460 -1.874 -13.604 1.00 52.41 H new ATOM 0 HB3 ASP A 89 3.832 -0.413 -12.710 1.00 52.41 H new ATOM 1367 N PHE A 90 5.472 -0.721 -10.080 1.00 40.31 N ATOM 1368 CA PHE A 90 6.426 -0.084 -9.158 1.00 64.41 C ATOM 1369 C PHE A 90 6.922 -1.100 -8.117 1.00 55.44 C ATOM 1370 O PHE A 90 8.111 -1.149 -7.799 1.00 71.35 O ATOM 1371 CB PHE A 90 5.756 1.141 -8.468 1.00 13.53 C ATOM 1372 CG PHE A 90 6.635 1.832 -7.424 1.00 70.33 C ATOM 1373 CD1 PHE A 90 6.266 1.870 -6.078 1.00 34.25 C ATOM 1374 CD2 PHE A 90 7.858 2.405 -7.787 1.00 61.20 C ATOM 1375 CE1 PHE A 90 7.087 2.456 -5.139 1.00 71.14 C ATOM 1376 CE2 PHE A 90 8.677 2.996 -6.840 1.00 55.13 C ATOM 1377 CZ PHE A 90 8.292 3.018 -5.516 1.00 2.52 C ATOM 0 H PHE A 90 4.499 -0.488 -9.884 1.00 40.31 H new ATOM 0 HA PHE A 90 7.290 0.267 -9.723 1.00 64.41 H new ATOM 0 HB2 PHE A 90 5.480 1.868 -9.232 1.00 13.53 H new ATOM 0 HB3 PHE A 90 4.833 0.814 -7.990 1.00 13.53 H new ATOM 0 HD1 PHE A 90 5.327 1.435 -5.769 1.00 34.25 H new ATOM 0 HD2 PHE A 90 8.168 2.386 -8.821 1.00 61.20 H new ATOM 0 HE1 PHE A 90 6.787 2.476 -4.102 1.00 71.14 H new ATOM 0 HE2 PHE A 90 9.616 3.439 -7.138 1.00 55.13 H new ATOM 0 HZ PHE A 90 8.931 3.474 -4.775 1.00 2.52 H new ATOM 1387 N ALA A 91 5.994 -1.929 -7.622 1.00 44.42 N ATOM 1388 CA ALA A 91 6.261 -2.900 -6.557 1.00 12.33 C ATOM 1389 C ALA A 91 7.205 -4.011 -7.028 1.00 0.10 C ATOM 1390 O ALA A 91 8.090 -4.443 -6.286 1.00 73.13 O ATOM 1391 CB ALA A 91 4.939 -3.470 -6.056 1.00 43.22 C ATOM 0 H ALA A 91 5.029 -1.944 -7.953 1.00 44.42 H new ATOM 0 HA ALA A 91 6.766 -2.391 -5.735 1.00 12.33 H new ATOM 0 HB1 ALA A 91 5.132 -4.193 -5.263 1.00 43.22 H new ATOM 0 HB2 ALA A 91 4.319 -2.662 -5.667 1.00 43.22 H new ATOM 0 HB3 ALA A 91 4.420 -3.963 -6.878 1.00 43.22 H new ATOM 1397 N ALA A 92 7.027 -4.444 -8.284 1.00 44.44 N ATOM 1398 CA ALA A 92 7.886 -5.461 -8.903 1.00 0.22 C ATOM 1399 C ALA A 92 9.316 -4.928 -9.151 1.00 24.23 C ATOM 1400 O ALA A 92 10.252 -5.721 -9.303 1.00 22.24 O ATOM 1401 CB ALA A 92 7.251 -5.961 -10.202 1.00 12.21 C ATOM 0 H ALA A 92 6.287 -4.101 -8.896 1.00 44.44 H new ATOM 0 HA ALA A 92 7.975 -6.298 -8.211 1.00 0.22 H new ATOM 0 HB1 ALA A 92 7.895 -6.715 -10.655 1.00 12.21 H new ATOM 0 HB2 ALA A 92 6.276 -6.398 -9.986 1.00 12.21 H new ATOM 0 HB3 ALA A 92 7.129 -5.126 -10.892 1.00 12.21 H new ATOM 1407 N THR A 93 9.466 -3.587 -9.195 1.00 0.21 N ATOM 1408 CA THR A 93 10.776 -2.922 -9.339 1.00 51.10 C ATOM 1409 C THR A 93 11.515 -2.866 -7.981 1.00 21.53 C ATOM 1410 O THR A 93 12.752 -2.900 -7.937 1.00 35.52 O ATOM 1411 CB THR A 93 10.601 -1.462 -9.889 1.00 63.43 C ATOM 1412 OG1 THR A 93 9.679 -1.463 -10.984 1.00 62.22 O ATOM 1413 CG2 THR A 93 11.929 -0.844 -10.359 1.00 1.34 C ATOM 0 H THR A 93 8.683 -2.937 -9.132 1.00 0.21 H new ATOM 0 HA THR A 93 11.366 -3.505 -10.046 1.00 51.10 H new ATOM 0 HB THR A 93 10.223 -0.857 -9.065 1.00 63.43 H new ATOM 0 HG1 THR A 93 8.770 -1.608 -10.647 1.00 62.22 H new ATOM 0 HG21 THR A 93 11.750 0.165 -10.729 1.00 1.34 H new ATOM 0 HG22 THR A 93 12.628 -0.805 -9.524 1.00 1.34 H new ATOM 0 HG23 THR A 93 12.352 -1.454 -11.158 1.00 1.34 H new ATOM 1421 N LEU A 94 10.738 -2.795 -6.878 1.00 22.25 N ATOM 1422 CA LEU A 94 11.290 -2.643 -5.517 1.00 5.30 C ATOM 1423 C LEU A 94 12.102 -3.884 -5.099 1.00 63.41 C ATOM 1424 O LEU A 94 11.560 -4.986 -4.997 1.00 51.23 O ATOM 1425 CB LEU A 94 10.141 -2.394 -4.509 1.00 35.43 C ATOM 1426 CG LEU A 94 9.385 -1.047 -4.681 1.00 1.41 C ATOM 1427 CD1 LEU A 94 8.172 -0.967 -3.746 1.00 10.34 C ATOM 1428 CD2 LEU A 94 10.334 0.151 -4.469 1.00 72.11 C ATOM 0 H LEU A 94 9.719 -2.841 -6.907 1.00 22.25 H new ATOM 0 HA LEU A 94 11.964 -1.787 -5.517 1.00 5.30 H new ATOM 0 HB2 LEU A 94 9.422 -3.209 -4.595 1.00 35.43 H new ATOM 0 HB3 LEU A 94 10.550 -2.435 -3.500 1.00 35.43 H new ATOM 0 HG LEU A 94 9.014 -1.002 -5.705 1.00 1.41 H new ATOM 0 HD11 LEU A 94 7.664 -0.013 -3.890 1.00 10.34 H new ATOM 0 HD12 LEU A 94 7.484 -1.782 -3.972 1.00 10.34 H new ATOM 0 HD13 LEU A 94 8.504 -1.049 -2.711 1.00 10.34 H new ATOM 0 HD21 LEU A 94 9.780 1.081 -4.595 1.00 72.11 H new ATOM 0 HD22 LEU A 94 10.751 0.111 -3.463 1.00 72.11 H new ATOM 0 HD23 LEU A 94 11.142 0.109 -5.199 1.00 72.11 H new ATOM 1440 N ARG A 95 13.403 -3.669 -4.843 1.00 33.33 N ATOM 1441 CA ARG A 95 14.335 -4.709 -4.377 1.00 42.55 C ATOM 1442 C ARG A 95 14.825 -4.365 -2.978 1.00 0.13 C ATOM 1443 O ARG A 95 14.768 -3.200 -2.557 1.00 74.40 O ATOM 1444 CB ARG A 95 15.528 -4.851 -5.356 1.00 11.44 C ATOM 1445 CG ARG A 95 15.102 -5.302 -6.763 1.00 3.42 C ATOM 1446 CD ARG A 95 16.283 -5.531 -7.719 1.00 31.42 C ATOM 1447 NE ARG A 95 15.811 -6.012 -9.029 1.00 14.40 N ATOM 1448 CZ ARG A 95 15.916 -7.269 -9.486 1.00 34.01 C ATOM 1449 NH1 ARG A 95 16.488 -8.218 -8.751 1.00 45.31 N1+ ATOM 1450 NH2 ARG A 95 15.406 -7.574 -10.671 1.00 30.53 N ATOM 0 H ARG A 95 13.843 -2.756 -4.955 1.00 33.33 H new ATOM 0 HA ARG A 95 13.813 -5.665 -4.344 1.00 42.55 H new ATOM 0 HB2 ARG A 95 16.047 -3.895 -5.429 1.00 11.44 H new ATOM 0 HB3 ARG A 95 16.240 -5.570 -4.950 1.00 11.44 H new ATOM 0 HG2 ARG A 95 14.527 -6.225 -6.681 1.00 3.42 H new ATOM 0 HG3 ARG A 95 14.439 -4.550 -7.191 1.00 3.42 H new ATOM 0 HD2 ARG A 95 16.839 -4.602 -7.847 1.00 31.42 H new ATOM 0 HD3 ARG A 95 16.971 -6.257 -7.286 1.00 31.42 H new ATOM 0 HE ARG A 95 15.365 -5.330 -9.642 1.00 14.40 H new ATOM 0 HH11 ARG A 95 16.855 -7.995 -7.826 1.00 45.31 H new ATOM 0 HH12 ARG A 95 16.560 -9.169 -9.113 1.00 45.31 H new ATOM 0 HH21 ARG A 95 14.940 -6.856 -11.226 1.00 30.53 H new ATOM 0 HH22 ARG A 95 15.480 -8.527 -11.028 1.00 30.53 H new ATOM 1464 N LYS A 96 15.335 -5.380 -2.278 1.00 73.11 N ATOM 1465 CA LYS A 96 15.676 -5.270 -0.863 1.00 72.24 C ATOM 1466 C LYS A 96 17.035 -4.578 -0.665 1.00 33.53 C ATOM 1467 O LYS A 96 17.995 -4.807 -1.420 1.00 35.13 O ATOM 1468 CB LYS A 96 15.664 -6.668 -0.199 1.00 3.24 C ATOM 1469 CG LYS A 96 14.336 -7.431 -0.395 1.00 43.30 C ATOM 1470 CD LYS A 96 14.262 -8.725 0.447 1.00 3.25 C ATOM 1471 CE LYS A 96 12.979 -9.531 0.186 1.00 62.43 C ATOM 1472 NZ LYS A 96 12.705 -10.519 1.261 1.00 22.24 N1+ ATOM 0 H LYS A 96 15.522 -6.300 -2.678 1.00 73.11 H new ATOM 0 HA LYS A 96 14.922 -4.649 -0.380 1.00 72.24 H new ATOM 0 HB2 LYS A 96 16.480 -7.263 -0.609 1.00 3.24 H new ATOM 0 HB3 LYS A 96 15.856 -6.556 0.868 1.00 3.24 H new ATOM 0 HG2 LYS A 96 13.504 -6.780 -0.126 1.00 43.30 H new ATOM 0 HG3 LYS A 96 14.218 -7.681 -1.449 1.00 43.30 H new ATOM 0 HD2 LYS A 96 15.129 -9.348 0.225 1.00 3.25 H new ATOM 0 HD3 LYS A 96 14.316 -8.469 1.505 1.00 3.25 H new ATOM 0 HE2 LYS A 96 12.134 -8.847 0.100 1.00 62.43 H new ATOM 0 HE3 LYS A 96 13.067 -10.051 -0.768 1.00 62.43 H new ATOM 0 HZ1 LYS A 96 11.831 -11.038 1.041 1.00 22.24 H new ATOM 0 HZ2 LYS A 96 13.498 -11.189 1.327 1.00 22.24 H new ATOM 0 HZ3 LYS A 96 12.594 -10.023 2.168 1.00 22.24 H new ATOM 1486 N THR A 97 17.073 -3.723 0.356 1.00 64.33 N ATOM 1487 CA THR A 97 18.260 -2.998 0.785 1.00 24.42 C ATOM 1488 C THR A 97 19.143 -3.910 1.650 1.00 43.32 C ATOM 1489 O THR A 97 18.619 -4.701 2.445 1.00 4.33 O ATOM 1490 CB THR A 97 17.803 -1.747 1.596 1.00 24.15 C ATOM 1491 OG1 THR A 97 16.924 -0.968 0.777 1.00 55.25 O ATOM 1492 CG2 THR A 97 18.962 -0.860 2.065 1.00 60.14 C ATOM 0 H THR A 97 16.251 -3.512 0.922 1.00 64.33 H new ATOM 0 HA THR A 97 18.845 -2.681 -0.079 1.00 24.42 H new ATOM 0 HB THR A 97 17.306 -2.113 2.494 1.00 24.15 H new ATOM 0 HG1 THR A 97 16.627 -0.178 1.275 1.00 55.25 H new ATOM 0 HG21 THR A 97 18.567 -0.010 2.622 1.00 60.14 H new ATOM 0 HG22 THR A 97 19.626 -1.438 2.708 1.00 60.14 H new ATOM 0 HG23 THR A 97 19.518 -0.500 1.199 1.00 60.14 H new