USER MOD reduce.3.24.130724 H: found=0, std=0, add=567, rem=0, adj=12 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 47 THR OG1 : rot -6:sc= 0.575 USER MOD Set 1.2: A 50 THR OG1 : rot -140:sc= 1.37 USER MOD Set 2.1: A 38 GLN : amide:sc= -1.18 X(o=-1.4,f=-1.1) USER MOD Set 2.2: A 45 ASN : amide:sc= -0.205 X(o=-1.4,f=-0.95) USER MOD Single : A 26 GLN : amide:sc= -0.216 X(o=-0.22,f=-0.15) USER MOD Single : A 31 LYS NZ :NH3+ -168:sc= -0.0125 (180deg=-0.173) USER MOD Single : A 32 GLN : amide:sc= -0.374 K(o=-0.37,f=-2!) USER MOD Single : A 39 GLN : amide:sc= 0.00862 X(o=0.0086,f=-0.067) USER MOD Single : A 42 SER OG : rot -12:sc= 0.328 USER MOD Single : A 43 THR OG1 : rot 110:sc= -1.52 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 55 GLN : amide:sc= -0.358 X(o=-0.36,f=-0.083) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 68:sc= 0.697 USER MOD Single : A 66 THR OG1 : rot -80:sc= 0.217 USER MOD Single : A 68 GLN : amide:sc= 0.0892 K(o=0.089,f=-1.3) USER MOD Single : A 70 HIS : no HD1:sc= 0.841 K(o=0.84,f=-2.7!) USER MOD Single : A 71 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 GLN : amide:sc= -0.0318 X(o=-0.032,f=-0.34) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD Single : A 83 ASN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 84 HIS : no HD1:sc= -0.241 K(o=-0.24,f=-2) USER MOD Single : A 93 THR OG1 : rot -41:sc= 0.0822 USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 97 THR OG1 : rot -39:sc= -0.504 USER MOD ----------------------------------------------------------------- ATOM 353 N LEU A 24 -7.334 -6.772 -7.827 1.00 70.13 N ATOM 354 CA LEU A 24 -6.876 -7.024 -6.448 1.00 15.42 C ATOM 355 C LEU A 24 -5.364 -7.418 -6.449 1.00 54.23 C ATOM 356 O LEU A 24 -4.995 -8.382 -7.125 1.00 53.50 O ATOM 357 CB LEU A 24 -7.746 -8.145 -5.817 1.00 23.13 C ATOM 358 CG LEU A 24 -7.501 -8.462 -4.307 1.00 54.24 C ATOM 359 CD1 LEU A 24 -7.820 -7.250 -3.401 1.00 23.24 C ATOM 360 CD2 LEU A 24 -8.290 -9.721 -3.874 1.00 25.41 C ATOM 0 HA LEU A 24 -6.985 -6.119 -5.851 1.00 15.42 H new ATOM 0 HB2 LEU A 24 -8.794 -7.872 -5.941 1.00 23.13 H new ATOM 0 HB3 LEU A 24 -7.586 -9.060 -6.387 1.00 23.13 H new ATOM 0 HG LEU A 24 -6.439 -8.673 -4.184 1.00 54.24 H new ATOM 0 HD11 LEU A 24 -7.636 -7.515 -2.360 1.00 23.24 H new ATOM 0 HD12 LEU A 24 -7.184 -6.410 -3.680 1.00 23.24 H new ATOM 0 HD13 LEU A 24 -8.866 -6.969 -3.524 1.00 23.24 H new ATOM 0 HD21 LEU A 24 -8.104 -9.922 -2.819 1.00 25.41 H new ATOM 0 HD22 LEU A 24 -9.356 -9.554 -4.029 1.00 25.41 H new ATOM 0 HD23 LEU A 24 -7.967 -10.575 -4.469 1.00 25.41 H new ATOM 372 N PRO A 25 -4.466 -6.643 -5.738 1.00 3.20 N ATOM 373 CA PRO A 25 -2.996 -6.933 -5.683 1.00 15.23 C ATOM 374 C PRO A 25 -2.675 -8.369 -5.187 1.00 10.44 C ATOM 375 O PRO A 25 -3.082 -8.757 -4.085 1.00 65.24 O ATOM 376 CB PRO A 25 -2.461 -5.856 -4.693 1.00 54.21 C ATOM 377 CG PRO A 25 -3.460 -4.742 -4.768 1.00 73.12 C ATOM 378 CD PRO A 25 -4.800 -5.418 -4.951 1.00 44.30 C ATOM 0 HA PRO A 25 -2.534 -6.890 -6.669 1.00 15.23 H new ATOM 0 HB2 PRO A 25 -2.384 -6.252 -3.680 1.00 54.21 H new ATOM 0 HB3 PRO A 25 -1.466 -5.515 -4.978 1.00 54.21 H new ATOM 0 HG2 PRO A 25 -3.445 -4.139 -3.860 1.00 73.12 H new ATOM 0 HG3 PRO A 25 -3.241 -4.072 -5.600 1.00 73.12 H new ATOM 0 HD2 PRO A 25 -5.258 -5.668 -3.994 1.00 44.30 H new ATOM 0 HD3 PRO A 25 -5.503 -4.778 -5.483 1.00 44.30 H new ATOM 386 N GLN A 26 -1.946 -9.142 -6.014 1.00 23.25 N ATOM 387 CA GLN A 26 -1.625 -10.559 -5.731 1.00 65.11 C ATOM 388 C GLN A 26 -0.114 -10.710 -5.483 1.00 1.14 C ATOM 389 O GLN A 26 0.689 -10.590 -6.417 1.00 24.32 O ATOM 390 CB GLN A 26 -2.077 -11.479 -6.911 1.00 40.32 C ATOM 391 CG GLN A 26 -3.571 -11.377 -7.280 1.00 4.01 C ATOM 392 CD GLN A 26 -4.534 -11.731 -6.141 1.00 1.43 C ATOM 393 OE1 GLN A 26 -4.240 -12.564 -5.279 1.00 43.54 O ATOM 394 NE2 GLN A 26 -5.697 -11.100 -6.136 1.00 74.32 N ATOM 0 H GLN A 26 -1.562 -8.805 -6.897 1.00 23.25 H new ATOM 0 HA GLN A 26 -2.167 -10.867 -4.837 1.00 65.11 H new ATOM 0 HB2 GLN A 26 -1.483 -11.234 -7.791 1.00 40.32 H new ATOM 0 HB3 GLN A 26 -1.852 -12.514 -6.652 1.00 40.32 H new ATOM 0 HG2 GLN A 26 -3.781 -10.361 -7.613 1.00 4.01 H new ATOM 0 HG3 GLN A 26 -3.769 -12.037 -8.125 1.00 4.01 H new ATOM 0 HE21 GLN A 26 -5.910 -10.417 -6.863 1.00 74.32 H new ATOM 0 HE22 GLN A 26 -6.381 -11.297 -5.405 1.00 74.32 H new ATOM 403 N GLY A 27 0.257 -10.947 -4.216 1.00 31.41 N ATOM 404 CA GLY A 27 1.649 -11.140 -3.818 1.00 21.34 C ATOM 405 C GLY A 27 2.001 -10.320 -2.591 1.00 51.41 C ATOM 406 O GLY A 27 1.377 -9.290 -2.335 1.00 3.13 O ATOM 0 H GLY A 27 -0.404 -11.009 -3.442 1.00 31.41 H new ATOM 0 HA2 GLY A 27 1.826 -12.196 -3.613 1.00 21.34 H new ATOM 0 HA3 GLY A 27 2.305 -10.861 -4.642 1.00 21.34 H new ATOM 410 N ASP A 28 3.019 -10.780 -1.845 1.00 13.12 N ATOM 411 CA ASP A 28 3.464 -10.159 -0.577 1.00 41.31 C ATOM 412 C ASP A 28 3.950 -8.714 -0.795 1.00 24.25 C ATOM 413 O ASP A 28 3.705 -7.834 0.032 1.00 13.01 O ATOM 414 CB ASP A 28 4.605 -11.006 0.058 1.00 22.33 C ATOM 415 CG ASP A 28 4.185 -12.448 0.414 1.00 52.42 C ATOM 416 OD1 ASP A 28 3.893 -13.247 -0.509 1.00 1.20 O ATOM 417 OD2 ASP A 28 4.148 -12.791 1.616 1.00 45.23 O1- ATOM 0 H ASP A 28 3.565 -11.602 -2.104 1.00 13.12 H new ATOM 0 HA ASP A 28 2.609 -10.130 0.098 1.00 41.31 H new ATOM 0 HB2 ASP A 28 5.446 -11.043 -0.634 1.00 22.33 H new ATOM 0 HB3 ASP A 28 4.957 -10.506 0.961 1.00 22.33 H new ATOM 422 N ILE A 29 4.638 -8.492 -1.928 1.00 45.12 N ATOM 423 CA ILE A 29 5.192 -7.176 -2.288 1.00 72.23 C ATOM 424 C ILE A 29 4.068 -6.237 -2.737 1.00 33.44 C ATOM 425 O ILE A 29 4.059 -5.077 -2.358 1.00 40.41 O ATOM 426 CB ILE A 29 6.289 -7.279 -3.413 1.00 73.14 C ATOM 427 CG1 ILE A 29 7.354 -8.347 -3.033 1.00 61.55 C ATOM 428 CG2 ILE A 29 6.967 -5.909 -3.684 1.00 44.52 C ATOM 429 CD1 ILE A 29 8.057 -8.098 -1.708 1.00 22.02 C ATOM 0 H ILE A 29 4.825 -9.219 -2.619 1.00 45.12 H new ATOM 0 HA ILE A 29 5.674 -6.772 -1.398 1.00 72.23 H new ATOM 0 HB ILE A 29 5.791 -7.585 -4.333 1.00 73.14 H new ATOM 0 HG12 ILE A 29 6.872 -9.324 -2.995 1.00 61.55 H new ATOM 0 HG13 ILE A 29 8.103 -8.391 -3.824 1.00 61.55 H new ATOM 0 HG21 ILE A 29 7.717 -6.023 -4.466 1.00 44.52 H new ATOM 0 HG22 ILE A 29 6.215 -5.188 -4.005 1.00 44.52 H new ATOM 0 HG23 ILE A 29 7.445 -5.553 -2.772 1.00 44.52 H new ATOM 0 HD11 ILE A 29 8.781 -8.892 -1.526 1.00 22.02 H new ATOM 0 HD12 ILE A 29 8.572 -7.138 -1.744 1.00 22.02 H new ATOM 0 HD13 ILE A 29 7.322 -8.085 -0.903 1.00 22.02 H new ATOM 441 N GLU A 30 3.112 -6.762 -3.523 1.00 34.21 N ATOM 442 CA GLU A 30 1.937 -5.991 -3.975 1.00 13.43 C ATOM 443 C GLU A 30 1.076 -5.549 -2.772 1.00 61.33 C ATOM 444 O GLU A 30 0.514 -4.465 -2.783 1.00 22.24 O ATOM 445 CB GLU A 30 1.083 -6.819 -4.976 1.00 74.55 C ATOM 446 CG GLU A 30 1.677 -6.979 -6.399 1.00 75.30 C ATOM 447 CD GLU A 30 3.022 -7.723 -6.467 1.00 21.25 C ATOM 448 OE1 GLU A 30 3.172 -8.762 -5.788 1.00 53.31 O ATOM 449 OE2 GLU A 30 3.921 -7.299 -7.223 1.00 11.23 O1- ATOM 0 H GLU A 30 3.130 -7.724 -3.861 1.00 34.21 H new ATOM 0 HA GLU A 30 2.298 -5.099 -4.487 1.00 13.43 H new ATOM 0 HB2 GLU A 30 0.925 -7.812 -4.555 1.00 74.55 H new ATOM 0 HB3 GLU A 30 0.103 -6.350 -5.063 1.00 74.55 H new ATOM 0 HG2 GLU A 30 0.955 -7.510 -7.019 1.00 75.30 H new ATOM 0 HG3 GLU A 30 1.805 -5.988 -6.835 1.00 75.30 H new ATOM 456 N LYS A 31 1.005 -6.404 -1.739 1.00 42.42 N ATOM 457 CA LYS A 31 0.250 -6.129 -0.500 1.00 20.43 C ATOM 458 C LYS A 31 1.023 -5.176 0.428 1.00 72.31 C ATOM 459 O LYS A 31 0.411 -4.403 1.162 1.00 64.23 O ATOM 460 CB LYS A 31 -0.074 -7.461 0.227 1.00 51.54 C ATOM 461 CG LYS A 31 -1.101 -8.346 -0.511 1.00 73.43 C ATOM 462 CD LYS A 31 -1.279 -9.719 0.171 1.00 15.44 C ATOM 463 CE LYS A 31 -2.399 -10.547 -0.465 1.00 1.21 C ATOM 464 NZ LYS A 31 -3.730 -9.900 -0.300 1.00 24.03 N1+ ATOM 0 H LYS A 31 1.471 -7.311 -1.737 1.00 42.42 H new ATOM 0 HA LYS A 31 -0.684 -5.636 -0.770 1.00 20.43 H new ATOM 0 HB2 LYS A 31 0.849 -8.026 0.358 1.00 51.54 H new ATOM 0 HB3 LYS A 31 -0.454 -7.236 1.224 1.00 51.54 H new ATOM 0 HG2 LYS A 31 -2.062 -7.832 -0.548 1.00 73.43 H new ATOM 0 HG3 LYS A 31 -0.778 -8.493 -1.542 1.00 73.43 H new ATOM 0 HD2 LYS A 31 -0.343 -10.274 0.113 1.00 15.44 H new ATOM 0 HD3 LYS A 31 -1.497 -9.571 1.229 1.00 15.44 H new ATOM 0 HE2 LYS A 31 -2.191 -10.684 -1.526 1.00 1.21 H new ATOM 0 HE3 LYS A 31 -2.419 -11.539 -0.013 1.00 1.21 H new ATOM 0 HZ1 LYS A 31 -4.478 -10.575 -0.557 1.00 24.03 H new ATOM 0 HZ2 LYS A 31 -3.853 -9.607 0.690 1.00 24.03 H new ATOM 0 HZ3 LYS A 31 -3.789 -9.065 -0.918 1.00 24.03 H new ATOM 478 N GLN A 32 2.367 -5.253 0.396 1.00 51.34 N ATOM 479 CA GLN A 32 3.240 -4.358 1.179 1.00 62.33 C ATOM 480 C GLN A 32 3.098 -2.921 0.655 1.00 21.14 C ATOM 481 O GLN A 32 2.827 -1.988 1.420 1.00 14.51 O ATOM 482 CB GLN A 32 4.718 -4.837 1.085 1.00 61.30 C ATOM 483 CG GLN A 32 5.741 -4.001 1.893 1.00 31.30 C ATOM 484 CD GLN A 32 5.516 -4.001 3.415 1.00 61.40 C ATOM 485 OE1 GLN A 32 5.788 -3.008 4.093 1.00 73.41 O ATOM 486 NE2 GLN A 32 5.064 -5.119 3.975 1.00 35.14 N ATOM 0 H GLN A 32 2.875 -5.933 -0.169 1.00 51.34 H new ATOM 0 HA GLN A 32 2.942 -4.382 2.227 1.00 62.33 H new ATOM 0 HB2 GLN A 32 4.769 -5.871 1.426 1.00 61.30 H new ATOM 0 HB3 GLN A 32 5.018 -4.832 0.037 1.00 61.30 H new ATOM 0 HG2 GLN A 32 6.742 -4.381 1.688 1.00 31.30 H new ATOM 0 HG3 GLN A 32 5.711 -2.972 1.535 1.00 31.30 H new ATOM 0 HE21 GLN A 32 4.845 -5.928 3.394 1.00 35.14 H new ATOM 0 HE22 GLN A 32 4.936 -5.167 4.986 1.00 35.14 H new ATOM 495 N VAL A 33 3.237 -2.783 -0.672 1.00 55.22 N ATOM 496 CA VAL A 33 3.107 -1.504 -1.375 1.00 63.40 C ATOM 497 C VAL A 33 1.664 -0.969 -1.251 1.00 62.45 C ATOM 498 O VAL A 33 1.467 0.213 -0.979 1.00 21.44 O ATOM 499 CB VAL A 33 3.529 -1.663 -2.886 1.00 20.12 C ATOM 500 CG1 VAL A 33 3.331 -0.367 -3.700 1.00 14.22 C ATOM 501 CG2 VAL A 33 4.990 -2.153 -3.000 1.00 32.25 C ATOM 0 H VAL A 33 3.445 -3.566 -1.291 1.00 55.22 H new ATOM 0 HA VAL A 33 3.777 -0.778 -0.914 1.00 63.40 H new ATOM 0 HB VAL A 33 2.867 -2.414 -3.316 1.00 20.12 H new ATOM 0 HG11 VAL A 33 3.638 -0.535 -4.732 1.00 14.22 H new ATOM 0 HG12 VAL A 33 2.280 -0.079 -3.676 1.00 14.22 H new ATOM 0 HG13 VAL A 33 3.935 0.430 -3.267 1.00 14.22 H new ATOM 0 HG21 VAL A 33 5.258 -2.255 -4.051 1.00 32.25 H new ATOM 0 HG22 VAL A 33 5.654 -1.431 -2.524 1.00 32.25 H new ATOM 0 HG23 VAL A 33 5.090 -3.119 -2.505 1.00 32.25 H new ATOM 511 N ALA A 34 0.665 -1.870 -1.393 1.00 42.41 N ATOM 512 CA ALA A 34 -0.765 -1.507 -1.306 1.00 41.32 C ATOM 513 C ALA A 34 -1.105 -0.907 0.061 1.00 23.24 C ATOM 514 O ALA A 34 -1.669 0.183 0.136 1.00 71.30 O ATOM 515 CB ALA A 34 -1.664 -2.719 -1.584 1.00 32.45 C ATOM 0 H ALA A 34 0.827 -2.861 -1.570 1.00 42.41 H new ATOM 0 HA ALA A 34 -0.952 -0.753 -2.071 1.00 41.32 H new ATOM 0 HB1 ALA A 34 -2.710 -2.420 -1.513 1.00 32.45 H new ATOM 0 HB2 ALA A 34 -1.463 -3.099 -2.586 1.00 32.45 H new ATOM 0 HB3 ALA A 34 -1.459 -3.500 -0.852 1.00 32.45 H new ATOM 521 N ALA A 35 -0.710 -1.620 1.129 1.00 65.11 N ATOM 522 CA ALA A 35 -1.013 -1.235 2.520 1.00 53.42 C ATOM 523 C ALA A 35 -0.474 0.162 2.853 1.00 23.11 C ATOM 524 O ALA A 35 -1.195 0.993 3.409 1.00 22.43 O ATOM 525 CB ALA A 35 -0.450 -2.280 3.496 1.00 13.22 C ATOM 0 H ALA A 35 -0.170 -2.482 1.053 1.00 65.11 H new ATOM 0 HA ALA A 35 -2.097 -1.199 2.627 1.00 53.42 H new ATOM 0 HB1 ALA A 35 -0.681 -1.984 4.519 1.00 13.22 H new ATOM 0 HB2 ALA A 35 -0.900 -3.251 3.289 1.00 13.22 H new ATOM 0 HB3 ALA A 35 0.631 -2.348 3.373 1.00 13.22 H new ATOM 531 N LEU A 36 0.784 0.415 2.457 1.00 15.54 N ATOM 532 CA LEU A 36 1.490 1.678 2.747 1.00 31.03 C ATOM 533 C LEU A 36 0.914 2.841 1.917 1.00 71.02 C ATOM 534 O LEU A 36 0.800 3.970 2.418 1.00 43.20 O ATOM 535 CB LEU A 36 3.011 1.489 2.495 1.00 61.34 C ATOM 536 CG LEU A 36 3.700 0.383 3.363 1.00 63.04 C ATOM 537 CD1 LEU A 36 5.184 0.199 2.974 1.00 33.13 C ATOM 538 CD2 LEU A 36 3.527 0.666 4.874 1.00 1.31 C ATOM 0 H LEU A 36 1.344 -0.251 1.925 1.00 15.54 H new ATOM 0 HA LEU A 36 1.342 1.938 3.795 1.00 31.03 H new ATOM 0 HB2 LEU A 36 3.161 1.248 1.443 1.00 61.34 H new ATOM 0 HB3 LEU A 36 3.514 2.438 2.679 1.00 61.34 H new ATOM 0 HG LEU A 36 3.199 -0.562 3.154 1.00 63.04 H new ATOM 0 HD11 LEU A 36 5.630 -0.576 3.597 1.00 33.13 H new ATOM 0 HD12 LEU A 36 5.252 -0.094 1.926 1.00 33.13 H new ATOM 0 HD13 LEU A 36 5.718 1.137 3.124 1.00 33.13 H new ATOM 0 HD21 LEU A 36 4.016 -0.120 5.450 1.00 1.31 H new ATOM 0 HD22 LEU A 36 3.977 1.628 5.118 1.00 1.31 H new ATOM 0 HD23 LEU A 36 2.466 0.689 5.121 1.00 1.31 H new ATOM 550 N TRP A 37 0.531 2.558 0.658 1.00 54.24 N ATOM 551 CA TRP A 37 -0.149 3.548 -0.208 1.00 63.41 C ATOM 552 C TRP A 37 -1.528 3.924 0.388 1.00 52.10 C ATOM 553 O TRP A 37 -1.916 5.079 0.364 1.00 22.01 O ATOM 554 CB TRP A 37 -0.311 3.021 -1.667 1.00 51.25 C ATOM 555 CG TRP A 37 0.950 3.014 -2.521 1.00 1.21 C ATOM 556 CD1 TRP A 37 2.251 2.987 -2.095 1.00 55.02 C ATOM 557 CD2 TRP A 37 1.012 3.011 -3.964 1.00 50.52 C ATOM 558 NE1 TRP A 37 3.104 2.985 -3.169 1.00 24.54 N ATOM 559 CE2 TRP A 37 2.373 2.995 -4.324 1.00 12.12 C ATOM 560 CE3 TRP A 37 0.050 3.030 -4.985 1.00 72.34 C ATOM 561 CZ2 TRP A 37 2.800 2.989 -5.652 1.00 41.23 C ATOM 562 CZ3 TRP A 37 0.477 3.021 -6.305 1.00 70.12 C ATOM 563 CH2 TRP A 37 1.843 3.003 -6.625 1.00 52.25 C ATOM 0 H TRP A 37 0.680 1.652 0.214 1.00 54.24 H new ATOM 0 HA TRP A 37 0.476 4.440 -0.248 1.00 63.41 H new ATOM 0 HB2 TRP A 37 -0.701 2.004 -1.623 1.00 51.25 H new ATOM 0 HB3 TRP A 37 -1.063 3.629 -2.170 1.00 51.25 H new ATOM 0 HD1 TRP A 37 2.561 2.970 -1.061 1.00 55.02 H new ATOM 0 HE1 TRP A 37 4.123 2.977 -3.115 1.00 24.54 H new ATOM 0 HE3 TRP A 37 -1.003 3.051 -4.748 1.00 72.34 H new ATOM 0 HZ2 TRP A 37 3.851 2.974 -5.901 1.00 41.23 H new ATOM 0 HZ3 TRP A 37 -0.254 3.028 -7.100 1.00 70.12 H new ATOM 0 HH2 TRP A 37 2.143 3.000 -7.662 1.00 52.25 H new ATOM 574 N GLN A 38 -2.235 2.939 0.969 1.00 2.33 N ATOM 575 CA GLN A 38 -3.579 3.148 1.573 1.00 0.45 C ATOM 576 C GLN A 38 -3.526 4.040 2.834 1.00 42.50 C ATOM 577 O GLN A 38 -4.555 4.592 3.238 1.00 54.34 O ATOM 578 CB GLN A 38 -4.251 1.774 1.881 1.00 34.22 C ATOM 579 CG GLN A 38 -4.650 0.995 0.609 1.00 0.11 C ATOM 580 CD GLN A 38 -5.126 -0.441 0.842 1.00 4.21 C ATOM 581 OE1 GLN A 38 -5.708 -0.763 1.874 1.00 30.10 O ATOM 582 NE2 GLN A 38 -4.883 -1.315 -0.131 1.00 60.33 N ATOM 0 H GLN A 38 -1.900 1.978 1.037 1.00 2.33 H new ATOM 0 HA GLN A 38 -4.188 3.681 0.843 1.00 0.45 H new ATOM 0 HB2 GLN A 38 -3.566 1.166 2.472 1.00 34.22 H new ATOM 0 HB3 GLN A 38 -5.139 1.939 2.492 1.00 34.22 H new ATOM 0 HG2 GLN A 38 -5.442 1.544 0.100 1.00 0.11 H new ATOM 0 HG3 GLN A 38 -3.794 0.971 -0.066 1.00 0.11 H new ATOM 0 HE21 GLN A 38 -4.397 -1.015 -0.976 1.00 60.33 H new ATOM 0 HE22 GLN A 38 -5.183 -2.285 -0.032 1.00 60.33 H new ATOM 591 N GLN A 39 -2.327 4.179 3.436 1.00 42.33 N ATOM 592 CA GLN A 39 -2.109 5.043 4.616 1.00 41.25 C ATOM 593 C GLN A 39 -1.847 6.500 4.177 1.00 20.24 C ATOM 594 O GLN A 39 -2.598 7.414 4.541 1.00 61.30 O ATOM 595 CB GLN A 39 -0.913 4.518 5.466 1.00 0.45 C ATOM 596 CG GLN A 39 -0.960 3.012 5.804 1.00 74.12 C ATOM 597 CD GLN A 39 -2.257 2.552 6.485 1.00 64.34 C ATOM 598 OE1 GLN A 39 -2.866 3.285 7.265 1.00 21.00 O ATOM 599 NE2 GLN A 39 -2.697 1.336 6.185 1.00 41.43 N ATOM 0 H GLN A 39 -1.485 3.698 3.120 1.00 42.33 H new ATOM 0 HA GLN A 39 -3.010 5.017 5.229 1.00 41.25 H new ATOM 0 HB2 GLN A 39 0.013 4.725 4.929 1.00 0.45 H new ATOM 0 HB3 GLN A 39 -0.874 5.082 6.398 1.00 0.45 H new ATOM 0 HG2 GLN A 39 -0.825 2.442 4.885 1.00 74.12 H new ATOM 0 HG3 GLN A 39 -0.119 2.772 6.454 1.00 74.12 H new ATOM 0 HE21 GLN A 39 -2.173 0.750 5.536 1.00 41.43 H new ATOM 0 HE22 GLN A 39 -3.559 0.988 6.604 1.00 41.43 H new ATOM 608 N LEU A 40 -0.779 6.688 3.373 1.00 3.11 N ATOM 609 CA LEU A 40 -0.302 8.015 2.941 1.00 53.24 C ATOM 610 C LEU A 40 -1.286 8.691 1.950 1.00 52.00 C ATOM 611 O LEU A 40 -1.524 9.904 2.047 1.00 33.43 O ATOM 612 CB LEU A 40 1.122 7.887 2.325 1.00 74.24 C ATOM 613 CG LEU A 40 2.323 7.721 3.320 1.00 21.41 C ATOM 614 CD1 LEU A 40 2.439 8.931 4.274 1.00 42.35 C ATOM 615 CD2 LEU A 40 2.283 6.381 4.097 1.00 42.14 C ATOM 0 H LEU A 40 -0.222 5.917 3.004 1.00 3.11 H new ATOM 0 HA LEU A 40 -0.251 8.661 3.818 1.00 53.24 H new ATOM 0 HB2 LEU A 40 1.122 7.031 1.650 1.00 74.24 H new ATOM 0 HB3 LEU A 40 1.307 8.772 1.717 1.00 74.24 H new ATOM 0 HG LEU A 40 3.226 7.691 2.710 1.00 21.41 H new ATOM 0 HD11 LEU A 40 3.281 8.782 4.949 1.00 42.35 H new ATOM 0 HD12 LEU A 40 2.596 9.839 3.692 1.00 42.35 H new ATOM 0 HD13 LEU A 40 1.521 9.026 4.854 1.00 42.35 H new ATOM 0 HD21 LEU A 40 3.139 6.324 4.769 1.00 42.14 H new ATOM 0 HD22 LEU A 40 1.362 6.324 4.677 1.00 42.14 H new ATOM 0 HD23 LEU A 40 2.320 5.550 3.392 1.00 42.14 H new ATOM 627 N LEU A 41 -1.847 7.906 0.997 1.00 35.22 N ATOM 628 CA LEU A 41 -2.892 8.407 0.062 1.00 70.23 C ATOM 629 C LEU A 41 -4.255 8.503 0.784 1.00 33.32 C ATOM 630 O LEU A 41 -5.136 9.239 0.342 1.00 54.24 O ATOM 631 CB LEU A 41 -3.039 7.492 -1.198 1.00 41.42 C ATOM 632 CG LEU A 41 -1.757 7.211 -2.031 1.00 74.03 C ATOM 633 CD1 LEU A 41 -2.026 6.239 -3.202 1.00 24.14 C ATOM 634 CD2 LEU A 41 -1.113 8.510 -2.525 1.00 12.04 C ATOM 0 H LEU A 41 -1.596 6.928 0.854 1.00 35.22 H new ATOM 0 HA LEU A 41 -2.577 9.396 -0.271 1.00 70.23 H new ATOM 0 HB2 LEU A 41 -3.446 6.535 -0.873 1.00 41.42 H new ATOM 0 HB3 LEU A 41 -3.778 7.945 -1.859 1.00 41.42 H new ATOM 0 HG LEU A 41 -1.048 6.721 -1.364 1.00 74.03 H new ATOM 0 HD11 LEU A 41 -1.102 6.072 -3.756 1.00 24.14 H new ATOM 0 HD12 LEU A 41 -2.391 5.290 -2.810 1.00 24.14 H new ATOM 0 HD13 LEU A 41 -2.775 6.669 -3.867 1.00 24.14 H new ATOM 0 HD21 LEU A 41 -0.219 8.276 -3.104 1.00 12.04 H new ATOM 0 HD22 LEU A 41 -1.821 9.051 -3.153 1.00 12.04 H new ATOM 0 HD23 LEU A 41 -0.840 9.129 -1.670 1.00 12.04 H new ATOM 646 N SER A 42 -4.408 7.726 1.882 1.00 20.12 N ATOM 647 CA SER A 42 -5.635 7.688 2.715 1.00 20.24 C ATOM 648 C SER A 42 -6.848 7.179 1.897 1.00 22.53 C ATOM 649 O SER A 42 -7.903 7.826 1.830 1.00 31.52 O ATOM 650 CB SER A 42 -5.902 9.080 3.367 1.00 50.24 C ATOM 651 OG SER A 42 -4.766 9.533 4.092 1.00 21.51 O ATOM 0 H SER A 42 -3.676 7.101 2.219 1.00 20.12 H new ATOM 0 HA SER A 42 -5.481 6.976 3.526 1.00 20.24 H new ATOM 0 HB2 SER A 42 -6.156 9.805 2.593 1.00 50.24 H new ATOM 0 HB3 SER A 42 -6.761 9.013 4.035 1.00 50.24 H new ATOM 0 HG SER A 42 -4.127 8.797 4.191 1.00 21.51 H new ATOM 657 N THR A 43 -6.669 5.998 1.279 1.00 74.42 N ATOM 658 CA THR A 43 -7.656 5.395 0.352 1.00 15.14 C ATOM 659 C THR A 43 -8.380 4.200 1.005 1.00 0.14 C ATOM 660 O THR A 43 -7.947 3.705 2.057 1.00 71.40 O ATOM 661 CB THR A 43 -6.945 4.910 -0.958 1.00 13.14 C ATOM 662 OG1 THR A 43 -6.025 3.844 -0.656 1.00 63.00 O ATOM 663 CG2 THR A 43 -6.166 6.045 -1.644 1.00 3.04 C ATOM 0 H THR A 43 -5.833 5.428 1.406 1.00 74.42 H new ATOM 0 HA THR A 43 -8.392 6.162 0.111 1.00 15.14 H new ATOM 0 HB THR A 43 -7.726 4.563 -1.635 1.00 13.14 H new ATOM 0 HG1 THR A 43 -6.370 3.002 -1.019 1.00 63.00 H new ATOM 0 HG21 THR A 43 -5.689 5.665 -2.547 1.00 3.04 H new ATOM 0 HG22 THR A 43 -6.852 6.850 -1.907 1.00 3.04 H new ATOM 0 HG23 THR A 43 -5.404 6.426 -0.964 1.00 3.04 H new ATOM 671 N GLY A 44 -9.467 3.730 0.348 1.00 53.13 N ATOM 672 CA GLY A 44 -10.166 2.508 0.757 1.00 64.52 C ATOM 673 C GLY A 44 -9.324 1.267 0.480 1.00 21.32 C ATOM 674 O GLY A 44 -8.995 0.511 1.399 1.00 0.01 O ATOM 0 H GLY A 44 -9.873 4.187 -0.469 1.00 53.13 H new ATOM 0 HA2 GLY A 44 -10.402 2.560 1.820 1.00 64.52 H new ATOM 0 HA3 GLY A 44 -11.114 2.433 0.224 1.00 64.52 H new ATOM 678 N ASN A 45 -8.956 1.088 -0.797 1.00 43.32 N ATOM 679 CA ASN A 45 -8.065 0.006 -1.244 1.00 33.54 C ATOM 680 C ASN A 45 -7.479 0.361 -2.618 1.00 32.40 C ATOM 681 O ASN A 45 -8.198 0.348 -3.626 1.00 42.11 O ATOM 682 CB ASN A 45 -8.815 -1.361 -1.308 1.00 62.20 C ATOM 683 CG ASN A 45 -7.887 -2.558 -1.574 1.00 2.21 C ATOM 684 OD1 ASN A 45 -7.648 -2.948 -2.720 1.00 4.40 O ATOM 685 ND2 ASN A 45 -7.360 -3.154 -0.509 1.00 11.40 N ATOM 0 H ASN A 45 -9.270 1.694 -1.555 1.00 43.32 H new ATOM 0 HA ASN A 45 -7.257 -0.098 -0.519 1.00 33.54 H new ATOM 0 HB2 ASN A 45 -9.342 -1.522 -0.367 1.00 62.20 H new ATOM 0 HB3 ASN A 45 -9.570 -1.316 -2.093 1.00 62.20 H new ATOM 0 HD21 ASN A 45 -6.740 -3.955 -0.628 1.00 11.40 H new ATOM 0 HD22 ASN A 45 -7.575 -2.810 0.427 1.00 11.40 H new ATOM 692 N VAL A 46 -6.183 0.727 -2.652 1.00 23.21 N ATOM 693 CA VAL A 46 -5.443 0.864 -3.913 1.00 42.32 C ATOM 694 C VAL A 46 -5.196 -0.533 -4.525 1.00 61.44 C ATOM 695 O VAL A 46 -4.794 -1.479 -3.824 1.00 22.00 O ATOM 696 CB VAL A 46 -4.081 1.643 -3.754 1.00 5.41 C ATOM 697 CG1 VAL A 46 -4.321 3.114 -3.369 1.00 5.20 C ATOM 698 CG2 VAL A 46 -3.148 0.965 -2.740 1.00 21.14 C ATOM 0 H VAL A 46 -5.631 0.932 -1.819 1.00 23.21 H new ATOM 0 HA VAL A 46 -6.061 1.463 -4.583 1.00 42.32 H new ATOM 0 HB VAL A 46 -3.587 1.619 -4.725 1.00 5.41 H new ATOM 0 HG11 VAL A 46 -3.363 3.624 -3.267 1.00 5.20 H new ATOM 0 HG12 VAL A 46 -4.911 3.602 -4.145 1.00 5.20 H new ATOM 0 HG13 VAL A 46 -4.859 3.159 -2.422 1.00 5.20 H new ATOM 0 HG21 VAL A 46 -2.222 1.534 -2.661 1.00 21.14 H new ATOM 0 HG22 VAL A 46 -3.635 0.928 -1.766 1.00 21.14 H new ATOM 0 HG23 VAL A 46 -2.924 -0.049 -3.073 1.00 21.14 H new ATOM 708 N THR A 47 -5.474 -0.652 -5.824 1.00 73.01 N ATOM 709 CA THR A 47 -5.367 -1.911 -6.577 1.00 43.44 C ATOM 710 C THR A 47 -4.083 -1.936 -7.443 1.00 65.32 C ATOM 711 O THR A 47 -3.393 -0.924 -7.542 1.00 75.51 O ATOM 712 CB THR A 47 -6.644 -2.095 -7.457 1.00 32.54 C ATOM 713 OG1 THR A 47 -6.846 -0.953 -8.303 1.00 12.41 O ATOM 714 CG2 THR A 47 -7.907 -2.340 -6.597 1.00 33.43 C ATOM 0 H THR A 47 -5.785 0.134 -6.395 1.00 73.01 H new ATOM 0 HA THR A 47 -5.296 -2.741 -5.875 1.00 43.44 H new ATOM 0 HB THR A 47 -6.481 -2.977 -8.076 1.00 32.54 H new ATOM 0 HG1 THR A 47 -6.196 -0.256 -8.073 1.00 12.41 H new ATOM 0 HG21 THR A 47 -8.772 -2.463 -7.248 1.00 33.43 H new ATOM 0 HG22 THR A 47 -7.771 -3.242 -6.000 1.00 33.43 H new ATOM 0 HG23 THR A 47 -8.068 -1.488 -5.936 1.00 33.43 H new ATOM 722 N ARG A 48 -3.782 -3.099 -8.064 1.00 44.13 N ATOM 723 CA ARG A 48 -2.553 -3.311 -8.879 1.00 34.10 C ATOM 724 C ARG A 48 -2.377 -2.243 -9.984 1.00 73.05 C ATOM 725 O ARG A 48 -1.262 -1.769 -10.224 1.00 4.03 O ATOM 726 CB ARG A 48 -2.554 -4.730 -9.518 1.00 62.33 C ATOM 727 CG ARG A 48 -3.776 -5.020 -10.412 1.00 43.32 C ATOM 728 CD ARG A 48 -3.607 -6.250 -11.306 1.00 52.31 C ATOM 729 NE ARG A 48 -2.586 -6.030 -12.340 1.00 60.02 N ATOM 730 CZ ARG A 48 -2.361 -6.817 -13.402 1.00 75.14 C ATOM 731 NH1 ARG A 48 -3.065 -7.933 -13.593 1.00 61.32 N1+ ATOM 732 NH2 ARG A 48 -1.439 -6.458 -14.283 1.00 4.42 N ATOM 0 H ARG A 48 -4.383 -3.922 -8.017 1.00 44.13 H new ATOM 0 HA ARG A 48 -1.710 -3.217 -8.194 1.00 34.10 H new ATOM 0 HB2 ARG A 48 -1.647 -4.850 -10.111 1.00 62.33 H new ATOM 0 HB3 ARG A 48 -2.515 -5.474 -8.723 1.00 62.33 H new ATOM 0 HG2 ARG A 48 -4.653 -5.159 -9.779 1.00 43.32 H new ATOM 0 HG3 ARG A 48 -3.971 -4.150 -11.039 1.00 43.32 H new ATOM 0 HD2 ARG A 48 -3.328 -7.109 -10.695 1.00 52.31 H new ATOM 0 HD3 ARG A 48 -4.559 -6.490 -11.779 1.00 52.31 H new ATOM 0 HE ARG A 48 -1.995 -5.204 -12.241 1.00 60.02 H new ATOM 0 HH11 ARG A 48 -3.788 -8.200 -12.925 1.00 61.32 H new ATOM 0 HH12 ARG A 48 -2.880 -8.520 -14.407 1.00 61.32 H new ATOM 0 HH21 ARG A 48 -0.913 -5.595 -14.148 1.00 4.42 H new ATOM 0 HH22 ARG A 48 -1.255 -7.045 -15.097 1.00 4.42 H new ATOM 746 N GLU A 49 -3.495 -1.850 -10.638 1.00 22.03 N ATOM 747 CA GLU A 49 -3.465 -0.899 -11.764 1.00 45.22 C ATOM 748 C GLU A 49 -3.864 0.513 -11.321 1.00 23.22 C ATOM 749 O GLU A 49 -4.235 1.347 -12.146 1.00 41.24 O ATOM 750 CB GLU A 49 -4.342 -1.404 -12.941 1.00 62.41 C ATOM 751 CG GLU A 49 -3.927 -2.781 -13.509 1.00 31.43 C ATOM 752 CD GLU A 49 -2.440 -2.869 -13.909 1.00 0.21 C ATOM 753 OE1 GLU A 49 -1.611 -3.368 -13.103 1.00 1.05 O ATOM 754 OE2 GLU A 49 -2.089 -2.437 -15.029 1.00 70.13 O1- ATOM 0 H GLU A 49 -4.430 -2.181 -10.401 1.00 22.03 H new ATOM 0 HA GLU A 49 -2.437 -0.839 -12.122 1.00 45.22 H new ATOM 0 HB2 GLU A 49 -5.378 -1.461 -12.607 1.00 62.41 H new ATOM 0 HB3 GLU A 49 -4.307 -0.669 -13.745 1.00 62.41 H new ATOM 0 HG2 GLU A 49 -4.139 -3.549 -12.765 1.00 31.43 H new ATOM 0 HG3 GLU A 49 -4.542 -3.004 -14.381 1.00 31.43 H new ATOM 761 N THR A 50 -3.754 0.778 -10.016 1.00 30.42 N ATOM 762 CA THR A 50 -3.869 2.126 -9.466 1.00 25.33 C ATOM 763 C THR A 50 -2.540 2.870 -9.649 1.00 63.25 C ATOM 764 O THR A 50 -1.469 2.354 -9.291 1.00 33.52 O ATOM 765 CB THR A 50 -4.253 2.082 -7.957 1.00 55.31 C ATOM 766 OG1 THR A 50 -5.546 1.475 -7.815 1.00 31.21 O ATOM 767 CG2 THR A 50 -4.268 3.474 -7.302 1.00 50.50 C ATOM 0 H THR A 50 -3.582 0.060 -9.312 1.00 30.42 H new ATOM 0 HA THR A 50 -4.659 2.653 -10.001 1.00 25.33 H new ATOM 0 HB THR A 50 -3.489 1.495 -7.446 1.00 55.31 H new ATOM 0 HG1 THR A 50 -6.058 1.952 -7.129 1.00 31.21 H new ATOM 0 HG21 THR A 50 -4.542 3.379 -6.251 1.00 50.50 H new ATOM 0 HG22 THR A 50 -3.278 3.923 -7.379 1.00 50.50 H new ATOM 0 HG23 THR A 50 -4.995 4.108 -7.811 1.00 50.50 H new ATOM 775 N ASP A 51 -2.625 4.081 -10.218 1.00 54.25 N ATOM 776 CA ASP A 51 -1.472 4.972 -10.379 1.00 54.15 C ATOM 777 C ASP A 51 -1.412 5.940 -9.185 1.00 2.24 C ATOM 778 O ASP A 51 -2.410 6.601 -8.858 1.00 73.44 O ATOM 779 CB ASP A 51 -1.550 5.745 -11.721 1.00 63.35 C ATOM 780 CG ASP A 51 -1.442 4.835 -12.965 1.00 21.41 C ATOM 781 OD1 ASP A 51 -2.375 4.795 -13.787 1.00 73.24 O ATOM 782 OD2 ASP A 51 -0.406 4.168 -13.130 1.00 14.11 O1- ATOM 0 H ASP A 51 -3.497 4.469 -10.579 1.00 54.25 H new ATOM 0 HA ASP A 51 -0.559 4.377 -10.403 1.00 54.15 H new ATOM 0 HB2 ASP A 51 -2.492 6.292 -11.762 1.00 63.35 H new ATOM 0 HB3 ASP A 51 -0.750 6.485 -11.752 1.00 63.35 H new ATOM 787 N PHE A 52 -0.221 5.994 -8.563 1.00 15.33 N ATOM 788 CA PHE A 52 0.047 6.701 -7.300 1.00 23.21 C ATOM 789 C PHE A 52 -0.484 8.146 -7.294 1.00 74.55 C ATOM 790 O PHE A 52 -1.287 8.522 -6.428 1.00 35.40 O ATOM 791 CB PHE A 52 1.582 6.688 -7.044 1.00 13.50 C ATOM 792 CG PHE A 52 2.021 7.337 -5.738 1.00 55.14 C ATOM 793 CD1 PHE A 52 1.888 6.656 -4.536 1.00 1.13 C ATOM 794 CD2 PHE A 52 2.564 8.624 -5.712 1.00 14.22 C ATOM 795 CE1 PHE A 52 2.276 7.235 -3.353 1.00 74.22 C ATOM 796 CE2 PHE A 52 2.952 9.202 -4.526 1.00 12.12 C ATOM 797 CZ PHE A 52 2.806 8.507 -3.348 1.00 55.42 C ATOM 0 H PHE A 52 0.607 5.532 -8.938 1.00 15.33 H new ATOM 0 HA PHE A 52 -0.484 6.181 -6.503 1.00 23.21 H new ATOM 0 HB2 PHE A 52 1.928 5.654 -7.053 1.00 13.50 H new ATOM 0 HB3 PHE A 52 2.078 7.198 -7.870 1.00 13.50 H new ATOM 0 HD1 PHE A 52 1.474 5.658 -4.531 1.00 1.13 H new ATOM 0 HD2 PHE A 52 2.681 9.172 -6.635 1.00 14.22 H new ATOM 0 HE1 PHE A 52 2.166 6.693 -2.425 1.00 74.22 H new ATOM 0 HE2 PHE A 52 3.370 10.198 -4.520 1.00 12.12 H new ATOM 0 HZ PHE A 52 3.108 8.960 -2.415 1.00 55.42 H new ATOM 807 N PHE A 53 -0.047 8.928 -8.293 1.00 45.50 N ATOM 808 CA PHE A 53 -0.272 10.382 -8.340 1.00 72.24 C ATOM 809 C PHE A 53 -1.739 10.730 -8.662 1.00 45.11 C ATOM 810 O PHE A 53 -2.261 11.734 -8.172 1.00 52.24 O ATOM 811 CB PHE A 53 0.698 11.048 -9.345 1.00 3.44 C ATOM 812 CG PHE A 53 2.178 10.815 -9.016 1.00 60.41 C ATOM 813 CD1 PHE A 53 2.898 9.783 -9.626 1.00 22.42 C ATOM 814 CD2 PHE A 53 2.839 11.610 -8.076 1.00 24.44 C ATOM 815 CE1 PHE A 53 4.222 9.557 -9.304 1.00 54.35 C ATOM 816 CE2 PHE A 53 4.171 11.381 -7.761 1.00 64.41 C ATOM 817 CZ PHE A 53 4.859 10.353 -8.374 1.00 3.13 C ATOM 0 H PHE A 53 0.474 8.569 -9.093 1.00 45.50 H new ATOM 0 HA PHE A 53 -0.065 10.781 -7.347 1.00 72.24 H new ATOM 0 HB2 PHE A 53 0.492 10.665 -10.344 1.00 3.44 H new ATOM 0 HB3 PHE A 53 0.504 12.120 -9.368 1.00 3.44 H new ATOM 0 HD1 PHE A 53 2.413 9.155 -10.358 1.00 22.42 H new ATOM 0 HD2 PHE A 53 2.306 12.413 -7.588 1.00 24.44 H new ATOM 0 HE1 PHE A 53 4.762 8.753 -9.783 1.00 54.35 H new ATOM 0 HE2 PHE A 53 4.670 12.007 -7.036 1.00 64.41 H new ATOM 0 HZ PHE A 53 5.894 10.172 -8.126 1.00 3.13 H new ATOM 827 N GLN A 54 -2.398 9.871 -9.458 1.00 1.01 N ATOM 828 CA GLN A 54 -3.828 10.029 -9.811 1.00 74.21 C ATOM 829 C GLN A 54 -4.720 9.739 -8.585 1.00 71.10 C ATOM 830 O GLN A 54 -5.824 10.274 -8.457 1.00 22.35 O ATOM 831 CB GLN A 54 -4.213 9.073 -10.977 1.00 70.42 C ATOM 832 CG GLN A 54 -5.666 9.241 -11.479 1.00 2.40 C ATOM 833 CD GLN A 54 -6.109 8.198 -12.514 1.00 13.42 C ATOM 834 OE1 GLN A 54 -5.660 7.048 -12.502 1.00 42.14 O ATOM 835 NE2 GLN A 54 -6.980 8.598 -13.426 1.00 41.44 N ATOM 0 H GLN A 54 -1.961 9.049 -9.876 1.00 1.01 H new ATOM 0 HA GLN A 54 -3.987 11.059 -10.132 1.00 74.21 H new ATOM 0 HB2 GLN A 54 -3.531 9.241 -11.810 1.00 70.42 H new ATOM 0 HB3 GLN A 54 -4.070 8.043 -10.650 1.00 70.42 H new ATOM 0 HG2 GLN A 54 -6.340 9.194 -10.624 1.00 2.40 H new ATOM 0 HG3 GLN A 54 -5.773 10.234 -11.915 1.00 2.40 H new ATOM 0 HE21 GLN A 54 -7.333 9.555 -13.409 1.00 41.44 H new ATOM 0 HE22 GLN A 54 -7.299 7.949 -14.146 1.00 41.44 H new ATOM 844 N GLN A 55 -4.206 8.899 -7.677 1.00 65.50 N ATOM 845 CA GLN A 55 -4.939 8.415 -6.493 1.00 4.31 C ATOM 846 C GLN A 55 -4.774 9.379 -5.284 1.00 22.01 C ATOM 847 O GLN A 55 -4.924 8.986 -4.120 1.00 34.43 O ATOM 848 CB GLN A 55 -4.439 6.977 -6.172 1.00 23.10 C ATOM 849 CG GLN A 55 -5.348 6.179 -5.215 1.00 62.41 C ATOM 850 CD GLN A 55 -6.786 5.991 -5.706 1.00 45.42 C ATOM 851 OE1 GLN A 55 -7.718 5.979 -4.908 1.00 53.43 O ATOM 852 NE2 GLN A 55 -6.978 5.784 -7.007 1.00 21.41 N ATOM 0 H GLN A 55 -3.257 8.530 -7.742 1.00 65.50 H new ATOM 0 HA GLN A 55 -6.008 8.387 -6.702 1.00 4.31 H new ATOM 0 HB2 GLN A 55 -4.342 6.423 -7.106 1.00 23.10 H new ATOM 0 HB3 GLN A 55 -3.442 7.042 -5.735 1.00 23.10 H new ATOM 0 HG2 GLN A 55 -4.904 5.197 -5.048 1.00 62.41 H new ATOM 0 HG3 GLN A 55 -5.371 6.686 -4.250 1.00 62.41 H new ATOM 0 HE21 GLN A 55 -6.185 5.799 -7.648 1.00 21.41 H new ATOM 0 HE22 GLN A 55 -7.918 5.610 -7.362 1.00 21.41 H new ATOM 861 N GLY A 56 -4.478 10.655 -5.582 1.00 32.24 N ATOM 862 CA GLY A 56 -4.241 11.674 -4.558 1.00 41.52 C ATOM 863 C GLY A 56 -2.792 11.724 -4.121 1.00 33.41 C ATOM 864 O GLY A 56 -2.478 12.248 -3.049 1.00 14.03 O ATOM 0 H GLY A 56 -4.398 11.004 -6.537 1.00 32.24 H new ATOM 0 HA2 GLY A 56 -4.535 12.650 -4.945 1.00 41.52 H new ATOM 0 HA3 GLY A 56 -4.872 11.470 -3.693 1.00 41.52 H new ATOM 868 N GLY A 57 -1.911 11.163 -4.959 1.00 3.33 N ATOM 869 CA GLY A 57 -0.480 11.196 -4.719 1.00 61.32 C ATOM 870 C GLY A 57 0.160 12.465 -5.240 1.00 54.21 C ATOM 871 O GLY A 57 -0.315 13.066 -6.219 1.00 41.51 O ATOM 0 H GLY A 57 -2.178 10.678 -5.816 1.00 3.33 H new ATOM 0 HA2 GLY A 57 -0.291 11.109 -3.649 1.00 61.32 H new ATOM 0 HA3 GLY A 57 -0.014 10.334 -5.196 1.00 61.32 H new ATOM 875 N ASP A 58 1.242 12.866 -4.589 1.00 1.54 N ATOM 876 CA ASP A 58 2.046 14.031 -4.988 1.00 52.00 C ATOM 877 C ASP A 58 3.523 13.642 -4.887 1.00 42.45 C ATOM 878 O ASP A 58 3.841 12.584 -4.351 1.00 2.52 O ATOM 879 CB ASP A 58 1.724 15.256 -4.077 1.00 33.24 C ATOM 880 CG ASP A 58 2.258 16.591 -4.644 1.00 13.43 C ATOM 881 OD1 ASP A 58 3.364 17.018 -4.260 1.00 33.43 O ATOM 882 OD2 ASP A 58 1.589 17.188 -5.515 1.00 24.25 O1- ATOM 0 H ASP A 58 1.597 12.392 -3.759 1.00 1.54 H new ATOM 0 HA ASP A 58 1.811 14.321 -6.012 1.00 52.00 H new ATOM 0 HB2 ASP A 58 0.644 15.330 -3.946 1.00 33.24 H new ATOM 0 HB3 ASP A 58 2.154 15.090 -3.089 1.00 33.24 H new ATOM 887 N SER A 59 4.411 14.479 -5.423 1.00 60.21 N ATOM 888 CA SER A 59 5.867 14.313 -5.274 1.00 54.11 C ATOM 889 C SER A 59 6.286 14.457 -3.790 1.00 51.42 C ATOM 890 O SER A 59 7.166 13.743 -3.312 1.00 32.40 O ATOM 891 CB SER A 59 6.580 15.351 -6.159 1.00 62.22 C ATOM 892 OG SER A 59 6.104 16.659 -5.889 1.00 1.02 O ATOM 0 H SER A 59 4.146 15.295 -5.975 1.00 60.21 H new ATOM 0 HA SER A 59 6.157 13.312 -5.595 1.00 54.11 H new ATOM 0 HB2 SER A 59 7.655 15.307 -5.983 1.00 62.22 H new ATOM 0 HB3 SER A 59 6.419 15.111 -7.210 1.00 62.22 H new ATOM 0 HG SER A 59 6.572 17.302 -6.462 1.00 1.02 H new ATOM 898 N LEU A 60 5.618 15.380 -3.079 1.00 4.34 N ATOM 899 CA LEU A 60 5.820 15.636 -1.640 1.00 53.11 C ATOM 900 C LEU A 60 5.345 14.414 -0.829 1.00 0.24 C ATOM 901 O LEU A 60 6.060 13.919 0.057 1.00 11.31 O ATOM 902 CB LEU A 60 5.044 16.938 -1.257 1.00 71.23 C ATOM 903 CG LEU A 60 5.417 17.668 0.087 1.00 73.24 C ATOM 904 CD1 LEU A 60 4.785 19.075 0.126 1.00 73.34 C ATOM 905 CD2 LEU A 60 5.010 16.867 1.344 1.00 2.34 C ATOM 0 H LEU A 60 4.908 15.982 -3.495 1.00 4.34 H new ATOM 0 HA LEU A 60 6.875 15.785 -1.411 1.00 53.11 H new ATOM 0 HB2 LEU A 60 5.175 17.653 -2.070 1.00 71.23 H new ATOM 0 HB3 LEU A 60 3.983 16.692 -1.217 1.00 71.23 H new ATOM 0 HG LEU A 60 6.504 17.752 0.105 1.00 73.24 H new ATOM 0 HD11 LEU A 60 5.051 19.568 1.061 1.00 73.34 H new ATOM 0 HD12 LEU A 60 5.156 19.664 -0.713 1.00 73.34 H new ATOM 0 HD13 LEU A 60 3.701 18.989 0.058 1.00 73.34 H new ATOM 0 HD21 LEU A 60 5.294 17.423 2.237 1.00 2.34 H new ATOM 0 HD22 LEU A 60 3.931 16.710 1.342 1.00 2.34 H new ATOM 0 HD23 LEU A 60 5.517 15.902 1.341 1.00 2.34 H new ATOM 917 N LEU A 61 4.134 13.942 -1.166 1.00 23.13 N ATOM 918 CA LEU A 61 3.515 12.754 -0.552 1.00 75.35 C ATOM 919 C LEU A 61 4.393 11.513 -0.818 1.00 3.34 C ATOM 920 O LEU A 61 4.555 10.654 0.052 1.00 4.34 O ATOM 921 CB LEU A 61 2.063 12.600 -1.114 1.00 22.23 C ATOM 922 CG LEU A 61 1.074 11.678 -0.314 1.00 3.41 C ATOM 923 CD1 LEU A 61 -0.397 12.005 -0.649 1.00 30.44 C ATOM 924 CD2 LEU A 61 1.353 10.176 -0.531 1.00 32.52 C ATOM 0 H LEU A 61 3.550 14.378 -1.880 1.00 23.13 H new ATOM 0 HA LEU A 61 3.445 12.864 0.530 1.00 75.35 H new ATOM 0 HB2 LEU A 61 1.620 13.594 -1.179 1.00 22.23 H new ATOM 0 HB3 LEU A 61 2.134 12.215 -2.131 1.00 22.23 H new ATOM 0 HG LEU A 61 1.248 11.891 0.741 1.00 3.41 H new ATOM 0 HD11 LEU A 61 -1.055 11.349 -0.079 1.00 30.44 H new ATOM 0 HD12 LEU A 61 -0.607 13.043 -0.391 1.00 30.44 H new ATOM 0 HD13 LEU A 61 -0.570 11.854 -1.715 1.00 30.44 H new ATOM 0 HD21 LEU A 61 0.640 9.587 0.045 1.00 32.52 H new ATOM 0 HD22 LEU A 61 1.251 9.936 -1.589 1.00 32.52 H new ATOM 0 HD23 LEU A 61 2.366 9.943 -0.203 1.00 32.52 H new ATOM 936 N ALA A 62 4.992 11.476 -2.016 1.00 33.11 N ATOM 937 CA ALA A 62 5.883 10.397 -2.456 1.00 42.11 C ATOM 938 C ALA A 62 7.165 10.350 -1.617 1.00 72.13 C ATOM 939 O ALA A 62 7.658 9.277 -1.306 1.00 22.43 O ATOM 940 CB ALA A 62 6.210 10.591 -3.939 1.00 71.54 C ATOM 0 H ALA A 62 4.868 12.207 -2.717 1.00 33.11 H new ATOM 0 HA ALA A 62 5.375 9.443 -2.317 1.00 42.11 H new ATOM 0 HB1 ALA A 62 6.872 9.792 -4.273 1.00 71.54 H new ATOM 0 HB2 ALA A 62 5.289 10.566 -4.521 1.00 71.54 H new ATOM 0 HB3 ALA A 62 6.702 11.553 -4.080 1.00 71.54 H new ATOM 946 N THR A 63 7.685 11.541 -1.259 1.00 51.40 N ATOM 947 CA THR A 63 8.888 11.689 -0.414 1.00 42.43 C ATOM 948 C THR A 63 8.672 11.029 0.970 1.00 34.11 C ATOM 949 O THR A 63 9.556 10.344 1.490 1.00 41.22 O ATOM 950 CB THR A 63 9.266 13.205 -0.260 1.00 51.23 C ATOM 951 OG1 THR A 63 9.379 13.797 -1.562 1.00 2.45 O ATOM 952 CG2 THR A 63 10.592 13.427 0.496 1.00 61.44 C ATOM 0 H THR A 63 7.281 12.432 -1.549 1.00 51.40 H new ATOM 0 HA THR A 63 9.718 11.178 -0.903 1.00 42.43 H new ATOM 0 HB THR A 63 8.473 13.670 0.326 1.00 51.23 H new ATOM 0 HG1 THR A 63 8.494 13.838 -1.981 1.00 2.45 H new ATOM 0 HG21 THR A 63 10.795 14.495 0.568 1.00 61.44 H new ATOM 0 HG22 THR A 63 10.515 13.004 1.498 1.00 61.44 H new ATOM 0 HG23 THR A 63 11.404 12.939 -0.043 1.00 61.44 H new ATOM 960 N ARG A 64 7.459 11.201 1.524 1.00 32.53 N ATOM 961 CA ARG A 64 7.060 10.573 2.800 1.00 54.11 C ATOM 962 C ARG A 64 6.849 9.042 2.634 1.00 75.34 C ATOM 963 O ARG A 64 7.320 8.249 3.455 1.00 4.55 O ATOM 964 CB ARG A 64 5.754 11.229 3.316 1.00 3.03 C ATOM 965 CG ARG A 64 5.837 12.756 3.535 1.00 44.35 C ATOM 966 CD ARG A 64 4.535 13.345 4.098 1.00 12.02 C ATOM 967 NE ARG A 64 4.626 14.803 4.274 1.00 13.42 N ATOM 968 CZ ARG A 64 3.620 15.595 4.685 1.00 34.45 C ATOM 969 NH1 ARG A 64 2.428 15.081 4.982 1.00 52.03 N1+ ATOM 970 NH2 ARG A 64 3.814 16.906 4.780 1.00 4.03 N ATOM 0 H ARG A 64 6.729 11.776 1.104 1.00 32.53 H new ATOM 0 HA ARG A 64 7.862 10.728 3.522 1.00 54.11 H new ATOM 0 HB2 ARG A 64 4.954 11.021 2.605 1.00 3.03 H new ATOM 0 HB3 ARG A 64 5.474 10.756 4.257 1.00 3.03 H new ATOM 0 HG2 ARG A 64 6.657 12.977 4.219 1.00 44.35 H new ATOM 0 HG3 ARG A 64 6.072 13.243 2.588 1.00 44.35 H new ATOM 0 HD2 ARG A 64 3.710 13.111 3.426 1.00 12.02 H new ATOM 0 HD3 ARG A 64 4.309 12.877 5.056 1.00 12.02 H new ATOM 0 HE ARG A 64 5.521 15.247 4.068 1.00 13.42 H new ATOM 0 HH11 ARG A 64 2.271 14.077 4.899 1.00 52.03 H new ATOM 0 HH12 ARG A 64 1.672 15.692 5.293 1.00 52.03 H new ATOM 0 HH21 ARG A 64 4.722 17.306 4.542 1.00 4.03 H new ATOM 0 HH22 ARG A 64 3.055 17.513 5.091 1.00 4.03 H new ATOM 984 N LEU A 65 6.144 8.665 1.548 1.00 23.21 N ATOM 985 CA LEU A 65 5.693 7.276 1.264 1.00 72.34 C ATOM 986 C LEU A 65 6.890 6.324 1.043 1.00 54.43 C ATOM 987 O LEU A 65 6.878 5.173 1.527 1.00 25.32 O ATOM 988 CB LEU A 65 4.712 7.324 0.036 1.00 22.14 C ATOM 989 CG LEU A 65 4.083 5.985 -0.511 1.00 24.14 C ATOM 990 CD1 LEU A 65 5.009 5.268 -1.519 1.00 70.21 C ATOM 991 CD2 LEU A 65 3.637 5.040 0.631 1.00 24.43 C ATOM 0 H LEU A 65 5.863 9.327 0.825 1.00 23.21 H new ATOM 0 HA LEU A 65 5.161 6.868 2.123 1.00 72.34 H new ATOM 0 HB2 LEU A 65 3.888 7.986 0.302 1.00 22.14 H new ATOM 0 HB3 LEU A 65 5.246 7.795 -0.790 1.00 22.14 H new ATOM 0 HG LEU A 65 3.184 6.270 -1.058 1.00 24.14 H new ATOM 0 HD11 LEU A 65 4.530 4.352 -1.865 1.00 70.21 H new ATOM 0 HD12 LEU A 65 5.197 5.923 -2.370 1.00 70.21 H new ATOM 0 HD13 LEU A 65 5.954 5.022 -1.034 1.00 70.21 H new ATOM 0 HD21 LEU A 65 3.210 4.132 0.206 1.00 24.43 H new ATOM 0 HD22 LEU A 65 4.498 4.782 1.247 1.00 24.43 H new ATOM 0 HD23 LEU A 65 2.888 5.540 1.245 1.00 24.43 H new ATOM 1003 N THR A 66 7.914 6.817 0.323 1.00 13.30 N ATOM 1004 CA THR A 66 9.164 6.074 0.079 1.00 12.21 C ATOM 1005 C THR A 66 9.832 5.659 1.407 1.00 63.33 C ATOM 1006 O THR A 66 10.439 4.594 1.496 1.00 13.30 O ATOM 1007 CB THR A 66 10.161 6.926 -0.774 1.00 64.34 C ATOM 1008 OG1 THR A 66 10.317 8.221 -0.184 1.00 64.20 O ATOM 1009 CG2 THR A 66 9.699 7.084 -2.234 1.00 73.01 C ATOM 0 H THR A 66 7.898 7.742 -0.106 1.00 13.30 H new ATOM 0 HA THR A 66 8.907 5.172 -0.477 1.00 12.21 H new ATOM 0 HB THR A 66 11.113 6.395 -0.784 1.00 64.34 H new ATOM 0 HG1 THR A 66 9.561 8.790 -0.440 1.00 64.20 H new ATOM 0 HG21 THR A 66 10.426 7.683 -2.783 1.00 73.01 H new ATOM 0 HG22 THR A 66 9.615 6.101 -2.698 1.00 73.01 H new ATOM 0 HG23 THR A 66 8.729 7.580 -2.257 1.00 73.01 H new ATOM 1017 N GLY A 67 9.664 6.522 2.423 1.00 33.30 N ATOM 1018 CA GLY A 67 10.150 6.289 3.787 1.00 10.21 C ATOM 1019 C GLY A 67 9.687 4.960 4.394 1.00 3.13 C ATOM 1020 O GLY A 67 10.519 4.184 4.857 1.00 60.41 O ATOM 0 H GLY A 67 9.179 7.413 2.315 1.00 33.30 H new ATOM 0 HA2 GLY A 67 11.240 6.315 3.783 1.00 10.21 H new ATOM 0 HA3 GLY A 67 9.814 7.105 4.426 1.00 10.21 H new ATOM 1024 N GLN A 68 8.363 4.687 4.354 1.00 64.34 N ATOM 1025 CA GLN A 68 7.776 3.419 4.878 1.00 53.45 C ATOM 1026 C GLN A 68 8.362 2.191 4.161 1.00 62.14 C ATOM 1027 O GLN A 68 8.582 1.135 4.775 1.00 45.22 O ATOM 1028 CB GLN A 68 6.219 3.404 4.748 1.00 60.11 C ATOM 1029 CG GLN A 68 5.456 4.106 5.888 1.00 51.01 C ATOM 1030 CD GLN A 68 5.700 5.605 5.965 1.00 4.24 C ATOM 1031 OE1 GLN A 68 5.897 6.266 4.945 1.00 22.22 O ATOM 1032 NE2 GLN A 68 5.697 6.150 7.171 1.00 65.31 N ATOM 0 H GLN A 68 7.672 5.328 3.963 1.00 64.34 H new ATOM 0 HA GLN A 68 8.037 3.370 5.935 1.00 53.45 H new ATOM 0 HB2 GLN A 68 5.945 3.877 3.805 1.00 60.11 H new ATOM 0 HB3 GLN A 68 5.885 2.368 4.694 1.00 60.11 H new ATOM 0 HG2 GLN A 68 4.388 3.928 5.760 1.00 51.01 H new ATOM 0 HG3 GLN A 68 5.743 3.652 6.837 1.00 51.01 H new ATOM 0 HE21 GLN A 68 5.530 5.569 7.993 1.00 65.31 H new ATOM 0 HE22 GLN A 68 5.862 7.151 7.279 1.00 65.31 H new ATOM 1041 N LEU A 69 8.605 2.347 2.853 1.00 1.33 N ATOM 1042 CA LEU A 69 9.183 1.290 2.012 1.00 1.03 C ATOM 1043 C LEU A 69 10.662 1.041 2.377 1.00 4.23 C ATOM 1044 O LEU A 69 11.109 -0.105 2.353 1.00 74.44 O ATOM 1045 CB LEU A 69 9.000 1.672 0.526 1.00 24.03 C ATOM 1046 CG LEU A 69 7.515 1.684 0.020 1.00 51.33 C ATOM 1047 CD1 LEU A 69 7.357 2.550 -1.237 1.00 34.13 C ATOM 1048 CD2 LEU A 69 6.999 0.245 -0.230 1.00 45.31 C ATOM 0 H LEU A 69 8.406 3.210 2.347 1.00 1.33 H new ATOM 0 HA LEU A 69 8.662 0.349 2.190 1.00 1.03 H new ATOM 0 HB2 LEU A 69 9.430 2.661 0.365 1.00 24.03 H new ATOM 0 HB3 LEU A 69 9.570 0.973 -0.086 1.00 24.03 H new ATOM 0 HG LEU A 69 6.905 2.129 0.806 1.00 51.33 H new ATOM 0 HD11 LEU A 69 6.316 2.536 -1.560 1.00 34.13 H new ATOM 0 HD12 LEU A 69 7.653 3.575 -1.013 1.00 34.13 H new ATOM 0 HD13 LEU A 69 7.989 2.156 -2.032 1.00 34.13 H new ATOM 0 HD21 LEU A 69 5.967 0.284 -0.580 1.00 45.31 H new ATOM 0 HD22 LEU A 69 7.620 -0.238 -0.984 1.00 45.31 H new ATOM 0 HD23 LEU A 69 7.046 -0.325 0.698 1.00 45.31 H new ATOM 1060 N HIS A 70 11.395 2.113 2.758 1.00 74.05 N ATOM 1061 CA HIS A 70 12.801 2.007 3.249 1.00 35.14 C ATOM 1062 C HIS A 70 12.855 1.123 4.495 1.00 54.13 C ATOM 1063 O HIS A 70 13.689 0.226 4.619 1.00 71.21 O ATOM 1064 CB HIS A 70 13.396 3.402 3.606 1.00 55.13 C ATOM 1065 CG HIS A 70 13.505 4.368 2.462 1.00 1.41 C ATOM 1066 ND1 HIS A 70 13.745 5.715 2.630 1.00 15.33 N ATOM 1067 CD2 HIS A 70 13.422 4.173 1.132 1.00 4.13 C ATOM 1068 CE1 HIS A 70 13.808 6.299 1.453 1.00 34.32 C ATOM 1069 NE2 HIS A 70 13.619 5.385 0.524 1.00 61.42 N ATOM 0 H HIS A 70 11.039 3.069 2.737 1.00 74.05 H new ATOM 0 HA HIS A 70 13.391 1.570 2.444 1.00 35.14 H new ATOM 0 HB2 HIS A 70 12.779 3.853 4.383 1.00 55.13 H new ATOM 0 HB3 HIS A 70 14.389 3.256 4.032 1.00 55.13 H new ATOM 0 HD2 HIS A 70 13.234 3.233 0.635 1.00 4.13 H new ATOM 0 HE1 HIS A 70 13.985 7.350 1.278 1.00 34.32 H new ATOM 0 HE2 HIS A 70 13.619 5.552 -0.482 1.00 61.42 H new ATOM 1078 N GLN A 71 11.909 1.388 5.388 1.00 51.42 N ATOM 1079 CA GLN A 71 11.769 0.687 6.664 1.00 45.22 C ATOM 1080 C GLN A 71 11.320 -0.772 6.434 1.00 10.23 C ATOM 1081 O GLN A 71 11.658 -1.659 7.217 1.00 1.43 O ATOM 1082 CB GLN A 71 10.759 1.476 7.532 1.00 34.14 C ATOM 1083 CG GLN A 71 11.129 2.974 7.695 1.00 42.30 C ATOM 1084 CD GLN A 71 12.355 3.234 8.578 1.00 63.32 C ATOM 1085 OE1 GLN A 71 12.642 2.489 9.518 1.00 55.01 O ATOM 1086 NE2 GLN A 71 13.074 4.308 8.296 1.00 73.24 N ATOM 0 H GLN A 71 11.203 2.110 5.245 1.00 51.42 H new ATOM 0 HA GLN A 71 12.726 0.637 7.184 1.00 45.22 H new ATOM 0 HB2 GLN A 71 9.768 1.400 7.084 1.00 34.14 H new ATOM 0 HB3 GLN A 71 10.699 1.014 8.518 1.00 34.14 H new ATOM 0 HG2 GLN A 71 11.311 3.400 6.708 1.00 42.30 H new ATOM 0 HG3 GLN A 71 10.274 3.502 8.117 1.00 42.30 H new ATOM 0 HE21 GLN A 71 12.812 4.906 7.512 1.00 73.24 H new ATOM 0 HE22 GLN A 71 13.890 4.538 8.863 1.00 73.24 H new ATOM 1095 N ALA A 72 10.575 -1.000 5.327 1.00 23.20 N ATOM 1096 CA ALA A 72 10.162 -2.352 4.874 1.00 10.14 C ATOM 1097 C ALA A 72 11.348 -3.151 4.289 1.00 11.15 C ATOM 1098 O ALA A 72 11.246 -4.367 4.095 1.00 32.53 O ATOM 1099 CB ALA A 72 9.032 -2.240 3.837 1.00 20.04 C ATOM 0 H ALA A 72 10.242 -0.251 4.720 1.00 23.20 H new ATOM 0 HA ALA A 72 9.799 -2.896 5.746 1.00 10.14 H new ATOM 0 HB1 ALA A 72 8.737 -3.237 3.511 1.00 20.04 H new ATOM 0 HB2 ALA A 72 8.176 -1.736 4.285 1.00 20.04 H new ATOM 0 HB3 ALA A 72 9.382 -1.667 2.978 1.00 20.04 H new ATOM 1105 N GLY A 73 12.461 -2.450 3.999 1.00 2.24 N ATOM 1106 CA GLY A 73 13.669 -3.063 3.436 1.00 61.24 C ATOM 1107 C GLY A 73 13.661 -3.073 1.917 1.00 11.31 C ATOM 1108 O GLY A 73 14.237 -3.962 1.291 1.00 43.42 O ATOM 0 H GLY A 73 12.543 -1.445 4.150 1.00 2.24 H new ATOM 0 HA2 GLY A 73 14.546 -2.520 3.788 1.00 61.24 H new ATOM 0 HA3 GLY A 73 13.759 -4.086 3.803 1.00 61.24 H new ATOM 1112 N TYR A 74 12.939 -2.104 1.326 1.00 21.33 N ATOM 1113 CA TYR A 74 12.882 -1.884 -0.134 1.00 62.10 C ATOM 1114 C TYR A 74 13.313 -0.450 -0.456 1.00 51.04 C ATOM 1115 O TYR A 74 12.824 0.511 0.155 1.00 43.51 O ATOM 1116 CB TYR A 74 11.453 -2.176 -0.669 1.00 12.33 C ATOM 1117 CG TYR A 74 11.002 -3.599 -0.336 1.00 53.31 C ATOM 1118 CD1 TYR A 74 11.638 -4.703 -0.913 1.00 12.54 C ATOM 1119 CD2 TYR A 74 9.997 -3.843 0.604 1.00 53.10 C ATOM 1120 CE1 TYR A 74 11.292 -5.990 -0.558 1.00 52.55 C ATOM 1121 CE2 TYR A 74 9.640 -5.130 0.948 1.00 32.41 C ATOM 1122 CZ TYR A 74 10.293 -6.197 0.370 1.00 71.23 C ATOM 1123 OH TYR A 74 9.968 -7.482 0.745 1.00 34.40 O ATOM 0 H TYR A 74 12.371 -1.442 1.854 1.00 21.33 H new ATOM 0 HA TYR A 74 13.569 -2.570 -0.630 1.00 62.10 H new ATOM 0 HB2 TYR A 74 10.751 -1.462 -0.239 1.00 12.33 H new ATOM 0 HB3 TYR A 74 11.433 -2.032 -1.749 1.00 12.33 H new ATOM 0 HD1 TYR A 74 12.413 -4.545 -1.649 1.00 12.54 H new ATOM 0 HD2 TYR A 74 9.491 -3.010 1.069 1.00 53.10 H new ATOM 0 HE1 TYR A 74 11.801 -6.832 -1.004 1.00 52.55 H new ATOM 0 HE2 TYR A 74 8.852 -5.301 1.667 1.00 32.41 H new ATOM 0 HH TYR A 74 9.246 -7.457 1.407 1.00 34.40 H new ATOM 1133 N GLU A 75 14.242 -0.310 -1.402 1.00 30.25 N ATOM 1134 CA GLU A 75 14.700 0.998 -1.866 1.00 41.40 C ATOM 1135 C GLU A 75 13.640 1.625 -2.784 1.00 12.03 C ATOM 1136 O GLU A 75 13.310 1.089 -3.851 1.00 11.22 O ATOM 1137 CB GLU A 75 16.096 0.882 -2.533 1.00 4.53 C ATOM 1138 CG GLU A 75 16.250 -0.260 -3.563 1.00 64.50 C ATOM 1139 CD GLU A 75 17.716 -0.670 -3.764 1.00 52.24 C ATOM 1140 OE1 GLU A 75 18.360 -0.199 -4.729 1.00 24.20 O ATOM 1141 OE2 GLU A 75 18.243 -1.439 -2.923 1.00 40.51 O1- ATOM 0 H GLU A 75 14.696 -1.097 -1.866 1.00 30.25 H new ATOM 0 HA GLU A 75 14.824 1.670 -1.017 1.00 41.40 H new ATOM 0 HB2 GLU A 75 16.322 1.827 -3.028 1.00 4.53 H new ATOM 0 HB3 GLU A 75 16.843 0.745 -1.751 1.00 4.53 H new ATOM 0 HG2 GLU A 75 15.675 -1.125 -3.232 1.00 64.50 H new ATOM 0 HG3 GLU A 75 15.829 0.056 -4.518 1.00 64.50 H new ATOM 1148 N ALA A 76 13.065 2.724 -2.293 1.00 70.33 N ATOM 1149 CA ALA A 76 12.020 3.478 -2.974 1.00 75.30 C ATOM 1150 C ALA A 76 12.503 4.907 -3.183 1.00 43.33 C ATOM 1151 O ALA A 76 12.941 5.561 -2.235 1.00 71.03 O ATOM 1152 CB ALA A 76 10.736 3.438 -2.146 1.00 20.55 C ATOM 0 H ALA A 76 13.322 3.121 -1.389 1.00 70.33 H new ATOM 0 HA ALA A 76 11.803 3.037 -3.947 1.00 75.30 H new ATOM 0 HB1 ALA A 76 9.956 4.002 -2.657 1.00 20.55 H new ATOM 0 HB2 ALA A 76 10.414 2.404 -2.023 1.00 20.55 H new ATOM 0 HB3 ALA A 76 10.921 3.879 -1.167 1.00 20.55 H new ATOM 1158 N GLN A 77 12.449 5.367 -4.431 1.00 34.23 N ATOM 1159 CA GLN A 77 12.867 6.729 -4.815 1.00 51.31 C ATOM 1160 C GLN A 77 11.721 7.440 -5.529 1.00 12.24 C ATOM 1161 O GLN A 77 10.773 6.791 -6.008 1.00 53.11 O ATOM 1162 CB GLN A 77 14.125 6.678 -5.728 1.00 13.23 C ATOM 1163 CG GLN A 77 15.386 6.081 -5.062 1.00 44.22 C ATOM 1164 CD GLN A 77 15.876 6.882 -3.849 1.00 14.22 C ATOM 1165 OE1 GLN A 77 15.719 8.102 -3.779 1.00 54.35 O ATOM 1166 NE2 GLN A 77 16.472 6.210 -2.883 1.00 65.53 N ATOM 0 H GLN A 77 12.113 4.808 -5.215 1.00 34.23 H new ATOM 0 HA GLN A 77 13.123 7.285 -3.913 1.00 51.31 H new ATOM 0 HB2 GLN A 77 13.888 6.092 -6.616 1.00 13.23 H new ATOM 0 HB3 GLN A 77 14.353 7.689 -6.065 1.00 13.23 H new ATOM 0 HG2 GLN A 77 15.173 5.059 -4.750 1.00 44.22 H new ATOM 0 HG3 GLN A 77 16.186 6.029 -5.800 1.00 44.22 H new ATOM 0 HE21 GLN A 77 16.591 5.200 -2.963 1.00 65.53 H new ATOM 0 HE22 GLN A 77 16.814 6.700 -2.056 1.00 65.53 H new ATOM 1175 N LEU A 78 11.824 8.778 -5.595 1.00 44.24 N ATOM 1176 CA LEU A 78 10.874 9.619 -6.339 1.00 21.22 C ATOM 1177 C LEU A 78 10.889 9.199 -7.820 1.00 43.43 C ATOM 1178 O LEU A 78 9.840 9.011 -8.432 1.00 41.43 O ATOM 1179 CB LEU A 78 11.225 11.138 -6.194 1.00 14.23 C ATOM 1180 CG LEU A 78 11.057 11.784 -4.771 1.00 15.05 C ATOM 1181 CD1 LEU A 78 9.647 11.541 -4.214 1.00 34.43 C ATOM 1182 CD2 LEU A 78 12.156 11.337 -3.768 1.00 45.24 C ATOM 0 H LEU A 78 12.566 9.305 -5.135 1.00 44.24 H new ATOM 0 HA LEU A 78 9.875 9.477 -5.926 1.00 21.22 H new ATOM 0 HB2 LEU A 78 12.260 11.276 -6.507 1.00 14.23 H new ATOM 0 HB3 LEU A 78 10.603 11.696 -6.893 1.00 14.23 H new ATOM 0 HG LEU A 78 11.187 12.858 -4.900 1.00 15.05 H new ATOM 0 HD11 LEU A 78 9.561 11.999 -3.229 1.00 34.43 H new ATOM 0 HD12 LEU A 78 8.910 11.982 -4.885 1.00 34.43 H new ATOM 0 HD13 LEU A 78 9.468 10.469 -4.132 1.00 34.43 H new ATOM 0 HD21 LEU A 78 11.986 11.817 -2.804 1.00 45.24 H new ATOM 0 HD22 LEU A 78 12.119 10.254 -3.646 1.00 45.24 H new ATOM 0 HD23 LEU A 78 13.136 11.626 -4.149 1.00 45.24 H new ATOM 1194 N SER A 79 12.113 8.993 -8.346 1.00 25.13 N ATOM 1195 CA SER A 79 12.358 8.564 -9.732 1.00 0.45 C ATOM 1196 C SER A 79 11.638 7.241 -10.078 1.00 13.22 C ATOM 1197 O SER A 79 11.128 7.092 -11.181 1.00 11.33 O ATOM 1198 CB SER A 79 13.878 8.429 -9.968 1.00 20.11 C ATOM 1199 OG SER A 79 14.558 9.655 -9.710 1.00 63.51 O ATOM 0 H SER A 79 12.970 9.123 -7.809 1.00 25.13 H new ATOM 0 HA SER A 79 11.946 9.327 -10.393 1.00 0.45 H new ATOM 0 HB2 SER A 79 14.279 7.647 -9.324 1.00 20.11 H new ATOM 0 HB3 SER A 79 14.061 8.120 -10.997 1.00 20.11 H new ATOM 0 HG SER A 79 15.518 9.536 -9.867 1.00 63.51 H new ATOM 1205 N ASP A 80 11.587 6.306 -9.111 1.00 1.33 N ATOM 1206 CA ASP A 80 10.909 5.002 -9.292 1.00 30.24 C ATOM 1207 C ASP A 80 9.376 5.155 -9.334 1.00 73.44 C ATOM 1208 O ASP A 80 8.706 4.377 -9.990 1.00 53.41 O ATOM 1209 CB ASP A 80 11.306 4.005 -8.172 1.00 53.05 C ATOM 1210 CG ASP A 80 12.747 3.478 -8.292 1.00 53.20 C ATOM 1211 OD1 ASP A 80 12.952 2.392 -8.873 1.00 52.33 O ATOM 1212 OD2 ASP A 80 13.676 4.154 -7.820 1.00 10.01 O1- ATOM 0 H ASP A 80 12.009 6.428 -8.190 1.00 1.33 H new ATOM 0 HA ASP A 80 11.239 4.606 -10.252 1.00 30.24 H new ATOM 0 HB2 ASP A 80 11.187 4.493 -7.205 1.00 53.05 H new ATOM 0 HB3 ASP A 80 10.617 3.160 -8.190 1.00 53.05 H new ATOM 1217 N LEU A 81 8.834 6.144 -8.607 1.00 74.15 N ATOM 1218 CA LEU A 81 7.374 6.419 -8.584 1.00 5.11 C ATOM 1219 C LEU A 81 6.924 7.168 -9.859 1.00 21.15 C ATOM 1220 O LEU A 81 5.818 6.932 -10.359 1.00 13.13 O ATOM 1221 CB LEU A 81 6.993 7.190 -7.282 1.00 54.12 C ATOM 1222 CG LEU A 81 6.970 6.319 -5.980 1.00 51.30 C ATOM 1223 CD1 LEU A 81 6.915 7.191 -4.713 1.00 0.24 C ATOM 1224 CD2 LEU A 81 5.787 5.322 -6.004 1.00 3.20 C ATOM 0 H LEU A 81 9.382 6.774 -8.021 1.00 74.15 H new ATOM 0 HA LEU A 81 6.839 5.469 -8.577 1.00 5.11 H new ATOM 0 HB2 LEU A 81 7.700 8.008 -7.142 1.00 54.12 H new ATOM 0 HB3 LEU A 81 6.009 7.639 -7.418 1.00 54.12 H new ATOM 0 HG LEU A 81 7.901 5.752 -5.952 1.00 51.30 H new ATOM 0 HD11 LEU A 81 6.900 6.551 -3.831 1.00 0.24 H new ATOM 0 HD12 LEU A 81 7.792 7.837 -4.678 1.00 0.24 H new ATOM 0 HD13 LEU A 81 6.014 7.803 -4.732 1.00 0.24 H new ATOM 0 HD21 LEU A 81 5.793 4.729 -5.090 1.00 3.20 H new ATOM 0 HD22 LEU A 81 4.849 5.872 -6.074 1.00 3.20 H new ATOM 0 HD23 LEU A 81 5.885 4.662 -6.866 1.00 3.20 H new ATOM 1236 N PHE A 82 7.784 8.059 -10.388 1.00 24.12 N ATOM 1237 CA PHE A 82 7.518 8.765 -11.666 1.00 60.00 C ATOM 1238 C PHE A 82 7.734 7.820 -12.873 1.00 71.45 C ATOM 1239 O PHE A 82 7.080 7.967 -13.907 1.00 4.01 O ATOM 1240 CB PHE A 82 8.409 10.035 -11.806 1.00 43.43 C ATOM 1241 CG PHE A 82 8.025 11.201 -10.882 1.00 12.01 C ATOM 1242 CD1 PHE A 82 8.775 11.515 -9.747 1.00 13.30 C ATOM 1243 CD2 PHE A 82 6.911 11.990 -11.164 1.00 61.11 C ATOM 1244 CE1 PHE A 82 8.424 12.573 -8.928 1.00 43.04 C ATOM 1245 CE2 PHE A 82 6.560 13.049 -10.345 1.00 71.25 C ATOM 1246 CZ PHE A 82 7.317 13.338 -9.229 1.00 71.24 C ATOM 0 H PHE A 82 8.672 8.311 -9.953 1.00 24.12 H new ATOM 0 HA PHE A 82 6.475 9.082 -11.656 1.00 60.00 H new ATOM 0 HB2 PHE A 82 9.444 9.758 -11.606 1.00 43.43 H new ATOM 0 HB3 PHE A 82 8.365 10.380 -12.839 1.00 43.43 H new ATOM 0 HD1 PHE A 82 9.644 10.922 -9.504 1.00 13.30 H new ATOM 0 HD2 PHE A 82 6.312 11.771 -12.036 1.00 61.11 H new ATOM 0 HE1 PHE A 82 9.016 12.800 -8.054 1.00 43.04 H new ATOM 0 HE2 PHE A 82 5.693 13.649 -10.580 1.00 71.25 H new ATOM 0 HZ PHE A 82 7.042 14.164 -8.590 1.00 71.24 H new ATOM 1256 N ASN A 83 8.664 6.859 -12.728 1.00 71.43 N ATOM 1257 CA ASN A 83 8.971 5.853 -13.777 1.00 50.35 C ATOM 1258 C ASN A 83 7.950 4.698 -13.735 1.00 43.32 C ATOM 1259 O ASN A 83 7.599 4.133 -14.768 1.00 2.43 O ATOM 1260 CB ASN A 83 10.421 5.312 -13.567 1.00 25.24 C ATOM 1261 CG ASN A 83 10.922 4.330 -14.644 1.00 54.41 C ATOM 1262 OD1 ASN A 83 10.507 4.374 -15.800 1.00 3.24 O ATOM 1263 ND2 ASN A 83 11.857 3.461 -14.272 1.00 11.23 N ATOM 0 H ASN A 83 9.227 6.753 -11.884 1.00 71.43 H new ATOM 0 HA ASN A 83 8.904 6.325 -14.757 1.00 50.35 H new ATOM 0 HB2 ASN A 83 11.105 6.160 -13.526 1.00 25.24 H new ATOM 0 HB3 ASN A 83 10.469 4.817 -12.597 1.00 25.24 H new ATOM 0 HD21 ASN A 83 12.248 2.810 -14.953 1.00 11.23 H new ATOM 0 HD22 ASN A 83 12.184 3.446 -13.306 1.00 11.23 H new ATOM 1270 N HIS A 84 7.466 4.377 -12.525 1.00 15.15 N ATOM 1271 CA HIS A 84 6.501 3.285 -12.283 1.00 42.10 C ATOM 1272 C HIS A 84 5.325 3.845 -11.454 1.00 13.12 C ATOM 1273 O HIS A 84 5.369 3.809 -10.214 1.00 54.15 O ATOM 1274 CB HIS A 84 7.164 2.099 -11.521 1.00 72.20 C ATOM 1275 CG HIS A 84 8.364 1.483 -12.193 1.00 43.14 C ATOM 1276 ND1 HIS A 84 8.324 0.277 -12.855 1.00 55.03 N ATOM 1277 CD2 HIS A 84 9.648 1.905 -12.291 1.00 43.43 C ATOM 1278 CE1 HIS A 84 9.514 -0.006 -13.333 1.00 31.22 C ATOM 1279 NE2 HIS A 84 10.337 0.962 -13.009 1.00 32.13 N ATOM 0 H HIS A 84 7.735 4.872 -11.675 1.00 15.15 H new ATOM 0 HA HIS A 84 6.148 2.906 -13.242 1.00 42.10 H new ATOM 0 HB2 HIS A 84 7.463 2.447 -10.532 1.00 72.20 H new ATOM 0 HB3 HIS A 84 6.414 1.322 -11.372 1.00 72.20 H new ATOM 0 HD2 HIS A 84 10.054 2.817 -11.879 1.00 43.43 H new ATOM 0 HE1 HIS A 84 9.772 -0.889 -13.899 1.00 31.22 H new ATOM 0 HE2 HIS A 84 11.327 1.006 -13.251 1.00 32.13 H new ATOM 1288 N PRO A 85 4.287 4.442 -12.114 1.00 12.11 N ATOM 1289 CA PRO A 85 3.110 4.993 -11.405 1.00 14.33 C ATOM 1290 C PRO A 85 2.183 3.873 -10.876 1.00 63.32 C ATOM 1291 O PRO A 85 1.630 3.986 -9.782 1.00 54.33 O ATOM 1292 CB PRO A 85 2.413 5.877 -12.486 1.00 72.15 C ATOM 1293 CG PRO A 85 3.361 5.915 -13.659 1.00 11.34 C ATOM 1294 CD PRO A 85 4.165 4.643 -13.579 1.00 63.43 C ATOM 0 HA PRO A 85 3.379 5.561 -10.515 1.00 14.33 H new ATOM 0 HB2 PRO A 85 1.450 5.455 -12.775 1.00 72.15 H new ATOM 0 HB3 PRO A 85 2.220 6.880 -12.106 1.00 72.15 H new ATOM 0 HG2 PRO A 85 2.815 5.974 -14.601 1.00 11.34 H new ATOM 0 HG3 PRO A 85 4.008 6.790 -13.610 1.00 11.34 H new ATOM 0 HD2 PRO A 85 3.657 3.809 -14.064 1.00 63.43 H new ATOM 0 HD3 PRO A 85 5.138 4.746 -14.059 1.00 63.43 H new ATOM 1302 N ARG A 86 2.017 2.808 -11.687 1.00 35.33 N ATOM 1303 CA ARG A 86 1.209 1.621 -11.352 1.00 52.33 C ATOM 1304 C ARG A 86 1.748 0.914 -10.076 1.00 60.22 C ATOM 1305 O ARG A 86 2.965 0.853 -9.870 1.00 45.42 O ATOM 1306 CB ARG A 86 1.229 0.631 -12.565 1.00 5.20 C ATOM 1307 CG ARG A 86 -0.119 -0.036 -12.892 1.00 44.40 C ATOM 1308 CD ARG A 86 -1.006 0.829 -13.811 1.00 74.33 C ATOM 1309 NE ARG A 86 -0.601 0.700 -15.220 1.00 11.24 N ATOM 1310 CZ ARG A 86 -0.475 1.701 -16.105 1.00 15.32 C ATOM 1311 NH1 ARG A 86 -0.719 2.961 -15.762 1.00 11.03 N1+ ATOM 1312 NH2 ARG A 86 -0.133 1.421 -17.357 1.00 51.52 N ATOM 0 H ARG A 86 2.449 2.749 -12.609 1.00 35.33 H new ATOM 0 HA ARG A 86 0.187 1.939 -11.148 1.00 52.33 H new ATOM 0 HB2 ARG A 86 1.572 1.171 -13.448 1.00 5.20 H new ATOM 0 HB3 ARG A 86 1.963 -0.150 -12.364 1.00 5.20 H new ATOM 0 HG2 ARG A 86 0.063 -0.998 -13.371 1.00 44.40 H new ATOM 0 HG3 ARG A 86 -0.654 -0.238 -11.964 1.00 44.40 H new ATOM 0 HD2 ARG A 86 -2.048 0.530 -13.701 1.00 74.33 H new ATOM 0 HD3 ARG A 86 -0.940 1.873 -13.506 1.00 74.33 H new ATOM 0 HE ARG A 86 -0.396 -0.241 -15.556 1.00 11.24 H new ATOM 0 HH11 ARG A 86 -1.008 3.183 -14.810 1.00 11.03 H new ATOM 0 HH12 ARG A 86 -0.617 3.706 -16.451 1.00 11.03 H new ATOM 0 HH21 ARG A 86 0.031 0.454 -17.637 1.00 51.52 H new ATOM 0 HH22 ARG A 86 -0.034 2.173 -18.039 1.00 51.52 H new ATOM 1326 N LEU A 87 0.833 0.354 -9.260 1.00 52.23 N ATOM 1327 CA LEU A 87 1.182 -0.321 -7.991 1.00 35.35 C ATOM 1328 C LEU A 87 2.058 -1.554 -8.258 1.00 4.43 C ATOM 1329 O LEU A 87 3.179 -1.639 -7.755 1.00 70.10 O ATOM 1330 CB LEU A 87 -0.123 -0.692 -7.220 1.00 71.12 C ATOM 1331 CG LEU A 87 0.001 -1.130 -5.709 1.00 12.14 C ATOM 1332 CD1 LEU A 87 -1.373 -1.097 -5.025 1.00 51.01 C ATOM 1333 CD2 LEU A 87 0.630 -2.530 -5.520 1.00 40.12 C ATOM 0 H LEU A 87 -0.167 0.356 -9.460 1.00 52.23 H new ATOM 0 HA LEU A 87 1.764 0.357 -7.367 1.00 35.35 H new ATOM 0 HB2 LEU A 87 -0.791 0.168 -7.263 1.00 71.12 H new ATOM 0 HB3 LEU A 87 -0.611 -1.502 -7.762 1.00 71.12 H new ATOM 0 HG LEU A 87 0.675 -0.409 -5.246 1.00 12.14 H new ATOM 0 HD11 LEU A 87 -1.269 -1.402 -3.984 1.00 51.01 H new ATOM 0 HD12 LEU A 87 -1.777 -0.085 -5.068 1.00 51.01 H new ATOM 0 HD13 LEU A 87 -2.051 -1.780 -5.537 1.00 51.01 H new ATOM 0 HD21 LEU A 87 0.684 -2.764 -4.457 1.00 40.12 H new ATOM 0 HD22 LEU A 87 0.016 -3.276 -6.025 1.00 40.12 H new ATOM 0 HD23 LEU A 87 1.634 -2.538 -5.944 1.00 40.12 H new ATOM 1345 N ALA A 88 1.528 -2.495 -9.060 1.00 11.20 N ATOM 1346 CA ALA A 88 2.198 -3.778 -9.362 1.00 54.51 C ATOM 1347 C ALA A 88 3.529 -3.563 -10.113 1.00 72.31 C ATOM 1348 O ALA A 88 4.489 -4.315 -9.927 1.00 71.01 O ATOM 1349 CB ALA A 88 1.255 -4.677 -10.179 1.00 4.35 C ATOM 0 H ALA A 88 0.623 -2.390 -9.518 1.00 11.20 H new ATOM 0 HA ALA A 88 2.435 -4.268 -8.418 1.00 54.51 H new ATOM 0 HB1 ALA A 88 1.753 -5.621 -10.399 1.00 4.35 H new ATOM 0 HB2 ALA A 88 0.348 -4.870 -9.605 1.00 4.35 H new ATOM 0 HB3 ALA A 88 0.994 -4.178 -11.112 1.00 4.35 H new ATOM 1355 N ASP A 89 3.563 -2.507 -10.939 1.00 21.05 N ATOM 1356 CA ASP A 89 4.735 -2.148 -11.767 1.00 73.42 C ATOM 1357 C ASP A 89 5.867 -1.567 -10.895 1.00 74.44 C ATOM 1358 O ASP A 89 7.055 -1.773 -11.170 1.00 30.21 O ATOM 1359 CB ASP A 89 4.282 -1.141 -12.850 1.00 52.41 C ATOM 1360 CG ASP A 89 5.349 -0.792 -13.900 1.00 34.03 C ATOM 1361 OD1 ASP A 89 5.695 0.397 -14.054 1.00 34.35 O ATOM 1362 OD2 ASP A 89 5.844 -1.714 -14.583 1.00 52.34 O1- ATOM 0 H ASP A 89 2.775 -1.870 -11.056 1.00 21.05 H new ATOM 0 HA ASP A 89 5.134 -3.040 -12.250 1.00 73.42 H new ATOM 0 HB2 ASP A 89 3.410 -1.549 -13.362 1.00 52.41 H new ATOM 0 HB3 ASP A 89 3.963 -0.222 -12.359 1.00 52.41 H new ATOM 1367 N PHE A 90 5.473 -0.834 -9.840 1.00 40.31 N ATOM 1368 CA PHE A 90 6.402 -0.283 -8.835 1.00 64.41 C ATOM 1369 C PHE A 90 6.883 -1.392 -7.878 1.00 55.44 C ATOM 1370 O PHE A 90 8.047 -1.415 -7.466 1.00 71.35 O ATOM 1371 CB PHE A 90 5.714 0.873 -8.062 1.00 13.53 C ATOM 1372 CG PHE A 90 6.575 1.492 -6.967 1.00 70.33 C ATOM 1373 CD1 PHE A 90 6.292 1.268 -5.619 1.00 34.25 C ATOM 1374 CD2 PHE A 90 7.690 2.270 -7.287 1.00 61.20 C ATOM 1375 CE1 PHE A 90 7.090 1.799 -4.633 1.00 71.14 C ATOM 1376 CE2 PHE A 90 8.486 2.806 -6.288 1.00 55.13 C ATOM 1377 CZ PHE A 90 8.187 2.569 -4.966 1.00 2.52 C ATOM 0 H PHE A 90 4.496 -0.605 -9.658 1.00 40.31 H new ATOM 0 HA PHE A 90 7.281 0.118 -9.340 1.00 64.41 H new ATOM 0 HB2 PHE A 90 5.432 1.652 -8.771 1.00 13.53 H new ATOM 0 HB3 PHE A 90 4.792 0.499 -7.616 1.00 13.53 H new ATOM 0 HD1 PHE A 90 5.435 0.670 -5.347 1.00 34.25 H new ATOM 0 HD2 PHE A 90 7.934 2.455 -8.323 1.00 61.20 H new ATOM 0 HE1 PHE A 90 6.858 1.613 -3.595 1.00 71.14 H new ATOM 0 HE2 PHE A 90 9.342 3.411 -6.547 1.00 55.13 H new ATOM 0 HZ PHE A 90 8.810 2.985 -4.189 1.00 2.52 H new ATOM 1387 N ALA A 91 5.975 -2.317 -7.550 1.00 44.42 N ATOM 1388 CA ALA A 91 6.272 -3.486 -6.708 1.00 12.33 C ATOM 1389 C ALA A 91 7.264 -4.428 -7.427 1.00 0.10 C ATOM 1390 O ALA A 91 8.060 -5.125 -6.785 1.00 73.13 O ATOM 1391 CB ALA A 91 4.963 -4.209 -6.354 1.00 43.22 C ATOM 0 H ALA A 91 5.005 -2.277 -7.863 1.00 44.42 H new ATOM 0 HA ALA A 91 6.744 -3.159 -5.782 1.00 12.33 H new ATOM 0 HB1 ALA A 91 5.183 -5.075 -5.730 1.00 43.22 H new ATOM 0 HB2 ALA A 91 4.307 -3.528 -5.812 1.00 43.22 H new ATOM 0 HB3 ALA A 91 4.469 -4.537 -7.269 1.00 43.22 H new ATOM 1397 N ALA A 92 7.212 -4.399 -8.772 1.00 44.44 N ATOM 1398 CA ALA A 92 8.125 -5.160 -9.641 1.00 0.22 C ATOM 1399 C ALA A 92 9.562 -4.595 -9.609 1.00 24.23 C ATOM 1400 O ALA A 92 10.529 -5.356 -9.712 1.00 22.24 O ATOM 1401 CB ALA A 92 7.587 -5.165 -11.083 1.00 12.21 C ATOM 0 H ALA A 92 6.530 -3.843 -9.288 1.00 44.44 H new ATOM 0 HA ALA A 92 8.171 -6.181 -9.262 1.00 0.22 H new ATOM 0 HB1 ALA A 92 8.266 -5.729 -11.723 1.00 12.21 H new ATOM 0 HB2 ALA A 92 6.601 -5.629 -11.102 1.00 12.21 H new ATOM 0 HB3 ALA A 92 7.513 -4.140 -11.447 1.00 12.21 H new ATOM 1407 N THR A 93 9.698 -3.257 -9.466 1.00 0.21 N ATOM 1408 CA THR A 93 11.015 -2.577 -9.551 1.00 51.10 C ATOM 1409 C THR A 93 11.730 -2.512 -8.182 1.00 21.53 C ATOM 1410 O THR A 93 12.902 -2.134 -8.126 1.00 35.52 O ATOM 1411 CB THR A 93 10.901 -1.133 -10.176 1.00 63.43 C ATOM 1412 OG1 THR A 93 12.186 -0.687 -10.663 1.00 62.22 O ATOM 1413 CG2 THR A 93 10.360 -0.076 -9.194 1.00 1.34 C ATOM 0 H THR A 93 8.915 -2.626 -9.292 1.00 0.21 H new ATOM 0 HA THR A 93 11.622 -3.187 -10.219 1.00 51.10 H new ATOM 0 HB THR A 93 10.185 -1.226 -10.993 1.00 63.43 H new ATOM 0 HG1 THR A 93 12.885 -0.948 -10.028 1.00 62.22 H new ATOM 0 HG21 THR A 93 10.309 0.892 -9.693 1.00 1.34 H new ATOM 0 HG22 THR A 93 9.363 -0.365 -8.861 1.00 1.34 H new ATOM 0 HG23 THR A 93 11.024 -0.006 -8.333 1.00 1.34 H new ATOM 1421 N LEU A 94 11.026 -2.865 -7.085 1.00 22.25 N ATOM 1422 CA LEU A 94 11.607 -2.822 -5.722 1.00 5.30 C ATOM 1423 C LEU A 94 12.710 -3.884 -5.537 1.00 63.41 C ATOM 1424 O LEU A 94 12.516 -5.056 -5.856 1.00 51.23 O ATOM 1425 CB LEU A 94 10.512 -2.991 -4.623 1.00 35.43 C ATOM 1426 CG LEU A 94 9.511 -1.804 -4.449 1.00 1.41 C ATOM 1427 CD1 LEU A 94 8.506 -2.097 -3.317 1.00 10.34 C ATOM 1428 CD2 LEU A 94 10.253 -0.468 -4.207 1.00 72.11 C ATOM 0 H LEU A 94 10.057 -3.182 -7.114 1.00 22.25 H new ATOM 0 HA LEU A 94 12.059 -1.836 -5.608 1.00 5.30 H new ATOM 0 HB2 LEU A 94 9.939 -3.891 -4.848 1.00 35.43 H new ATOM 0 HB3 LEU A 94 11.010 -3.160 -3.668 1.00 35.43 H new ATOM 0 HG LEU A 94 8.952 -1.701 -5.379 1.00 1.41 H new ATOM 0 HD11 LEU A 94 7.819 -1.257 -3.214 1.00 10.34 H new ATOM 0 HD12 LEU A 94 7.943 -2.999 -3.555 1.00 10.34 H new ATOM 0 HD13 LEU A 94 9.045 -2.242 -2.381 1.00 10.34 H new ATOM 0 HD21 LEU A 94 9.526 0.336 -4.090 1.00 72.11 H new ATOM 0 HD22 LEU A 94 10.856 -0.546 -3.303 1.00 72.11 H new ATOM 0 HD23 LEU A 94 10.900 -0.252 -5.057 1.00 72.11 H new ATOM 1440 N ARG A 95 13.869 -3.435 -5.045 1.00 33.33 N ATOM 1441 CA ARG A 95 15.001 -4.305 -4.665 1.00 42.55 C ATOM 1442 C ARG A 95 15.075 -4.391 -3.129 1.00 0.13 C ATOM 1443 O ARG A 95 14.779 -3.404 -2.437 1.00 74.40 O ATOM 1444 CB ARG A 95 16.324 -3.726 -5.255 1.00 11.44 C ATOM 1445 CG ARG A 95 17.610 -4.457 -4.811 1.00 3.42 C ATOM 1446 CD ARG A 95 18.894 -3.836 -5.381 1.00 31.42 C ATOM 1447 NE ARG A 95 20.102 -4.486 -4.835 1.00 14.40 N ATOM 1448 CZ ARG A 95 21.335 -4.407 -5.364 1.00 34.01 C ATOM 1449 NH1 ARG A 95 21.564 -3.693 -6.465 1.00 45.31 N1+ ATOM 1450 NH2 ARG A 95 22.343 -5.035 -4.771 1.00 30.53 N ATOM 0 H ARG A 95 14.056 -2.444 -4.895 1.00 33.33 H new ATOM 0 HA ARG A 95 14.857 -5.308 -5.066 1.00 42.55 H new ATOM 0 HB2 ARG A 95 16.263 -3.757 -6.343 1.00 11.44 H new ATOM 0 HB3 ARG A 95 16.403 -2.677 -4.970 1.00 11.44 H new ATOM 0 HG2 ARG A 95 17.665 -4.451 -3.722 1.00 3.42 H new ATOM 0 HG3 ARG A 95 17.551 -5.500 -5.121 1.00 3.42 H new ATOM 0 HD2 ARG A 95 18.891 -3.926 -6.467 1.00 31.42 H new ATOM 0 HD3 ARG A 95 18.917 -2.771 -5.150 1.00 31.42 H new ATOM 0 HE ARG A 95 19.992 -5.041 -3.986 1.00 14.40 H new ATOM 0 HH11 ARG A 95 20.798 -3.196 -6.919 1.00 45.31 H new ATOM 0 HH12 ARG A 95 22.506 -3.643 -6.854 1.00 45.31 H new ATOM 0 HH21 ARG A 95 22.179 -5.573 -3.920 1.00 30.53 H new ATOM 0 HH22 ARG A 95 23.282 -4.980 -5.166 1.00 30.53 H new ATOM 1464 N LYS A 96 15.454 -5.575 -2.608 1.00 73.11 N ATOM 1465 CA LYS A 96 15.717 -5.763 -1.173 1.00 72.24 C ATOM 1466 C LYS A 96 16.961 -4.955 -0.762 1.00 33.53 C ATOM 1467 O LYS A 96 18.088 -5.300 -1.129 1.00 35.13 O ATOM 1468 CB LYS A 96 15.931 -7.265 -0.831 1.00 3.24 C ATOM 1469 CG LYS A 96 14.669 -8.155 -0.922 1.00 43.30 C ATOM 1470 CD LYS A 96 14.979 -9.619 -0.513 1.00 3.25 C ATOM 1471 CE LYS A 96 13.728 -10.499 -0.420 1.00 62.43 C ATOM 1472 NZ LYS A 96 14.064 -11.889 -0.007 1.00 22.24 N1+ ATOM 0 H LYS A 96 15.585 -6.419 -3.166 1.00 73.11 H new ATOM 0 HA LYS A 96 14.848 -5.408 -0.619 1.00 72.24 H new ATOM 0 HB2 LYS A 96 16.688 -7.668 -1.503 1.00 3.24 H new ATOM 0 HB3 LYS A 96 16.332 -7.336 0.180 1.00 3.24 H new ATOM 0 HG2 LYS A 96 13.890 -7.752 -0.275 1.00 43.30 H new ATOM 0 HG3 LYS A 96 14.280 -8.134 -1.940 1.00 43.30 H new ATOM 0 HD2 LYS A 96 15.668 -10.054 -1.238 1.00 3.25 H new ATOM 0 HD3 LYS A 96 15.488 -9.620 0.451 1.00 3.25 H new ATOM 0 HE2 LYS A 96 13.030 -10.065 0.296 1.00 62.43 H new ATOM 0 HE3 LYS A 96 13.223 -10.518 -1.386 1.00 62.43 H new ATOM 0 HZ1 LYS A 96 13.193 -12.456 0.045 1.00 22.24 H new ATOM 0 HZ2 LYS A 96 14.711 -12.311 -0.703 1.00 22.24 H new ATOM 0 HZ3 LYS A 96 14.523 -11.873 0.926 1.00 22.24 H new ATOM 1486 N THR A 97 16.726 -3.859 -0.044 1.00 64.33 N ATOM 1487 CA THR A 97 17.774 -3.045 0.568 1.00 24.42 C ATOM 1488 C THR A 97 18.326 -3.728 1.827 1.00 43.32 C ATOM 1489 O THR A 97 17.559 -4.299 2.623 1.00 4.33 O ATOM 1490 CB THR A 97 17.207 -1.646 0.955 1.00 24.15 C ATOM 1491 OG1 THR A 97 16.649 -1.046 -0.204 1.00 55.25 O ATOM 1492 CG2 THR A 97 18.269 -0.701 1.551 1.00 60.14 C ATOM 0 H THR A 97 15.786 -3.505 0.132 1.00 64.33 H new ATOM 0 HA THR A 97 18.579 -2.929 -0.157 1.00 24.42 H new ATOM 0 HB THR A 97 16.455 -1.803 1.728 1.00 24.15 H new ATOM 0 HG1 THR A 97 17.214 -1.244 -0.979 1.00 55.25 H new ATOM 0 HG21 THR A 97 17.808 0.255 1.798 1.00 60.14 H new ATOM 0 HG22 THR A 97 18.687 -1.147 2.454 1.00 60.14 H new ATOM 0 HG23 THR A 97 19.065 -0.542 0.823 1.00 60.14 H new