USER MOD reduce.3.24.130724 H: found=0, std=0, add=567, rem=0, adj=16 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 70 HIS : no HD1:sc= -1.13 K(o=-1.3,f=-4) USER MOD Set 1.2: A 77 GLN : amide:sc= -0.206 X(o=-1.3,f=-1.8) USER MOD Set 2.1: A 47 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 50 THR OG1 : rot -120:sc= 0.634 USER MOD Single : A 26 GLN : amide:sc= -3.08! C(o=-3.1!,f=-5.2!) USER MOD Single : A 31 LYS NZ :NH3+ 167:sc= 0.408 (180deg=0.162) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.139 F(o=-1,f=-0.14) USER MOD Single : A 38 GLN :FLIP amide:sc= -0.163 F(o=-1.2,f=-0.16) USER MOD Single : A 39 GLN : amide:sc= -0.0256 X(o=-0.026,f=-0.026) USER MOD Single : A 42 SER OG : rot -10:sc= 0.41 USER MOD Single : A 43 THR OG1 : rot -140:sc= -0.227 USER MOD Single : A 45 ASN : amide:sc= -0.39 K(o=-0.39,f=-2.2!) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 GLN : amide:sc= -0.0643 X(o=-0.064,f=-0.36) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 67:sc= 0.861 USER MOD Single : A 66 THR OG1 : rot -25:sc= 0.208 USER MOD Single : A 68 GLN :FLIP amide:sc= -0.476 F(o=-1.8,f=-0.48) USER MOD Single : A 71 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 79 SER OG : rot 180:sc=0.000719 USER MOD Single : A 83 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 84 HIS : no HE2:sc= -0.412 K(o=-0.41,f=-1.6!) USER MOD Single : A 93 THR OG1 : rot -30:sc= 0.298 USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 97 THR OG1 : rot 180:sc= -0.305 USER MOD ----------------------------------------------------------------- ATOM 353 N LEU A 24 -6.380 -6.717 -8.144 1.00 70.13 N ATOM 354 CA LEU A 24 -6.019 -6.718 -6.708 1.00 15.42 C ATOM 355 C LEU A 24 -4.571 -7.244 -6.477 1.00 54.23 C ATOM 356 O LEU A 24 -4.172 -8.214 -7.131 1.00 53.50 O ATOM 357 CB LEU A 24 -7.055 -7.544 -5.884 1.00 23.13 C ATOM 358 CG LEU A 24 -8.433 -6.852 -5.586 1.00 54.24 C ATOM 359 CD1 LEU A 24 -9.273 -6.625 -6.863 1.00 23.24 C ATOM 360 CD2 LEU A 24 -9.222 -7.642 -4.518 1.00 25.41 C ATOM 0 HA LEU A 24 -6.045 -5.686 -6.358 1.00 15.42 H new ATOM 0 HB2 LEU A 24 -7.250 -8.474 -6.418 1.00 23.13 H new ATOM 0 HB3 LEU A 24 -6.596 -7.812 -4.932 1.00 23.13 H new ATOM 0 HG LEU A 24 -8.215 -5.862 -5.186 1.00 54.24 H new ATOM 0 HD11 LEU A 24 -10.215 -6.144 -6.598 1.00 23.24 H new ATOM 0 HD12 LEU A 24 -8.721 -5.987 -7.553 1.00 23.24 H new ATOM 0 HD13 LEU A 24 -9.477 -7.584 -7.340 1.00 23.24 H new ATOM 0 HD21 LEU A 24 -10.173 -7.145 -4.327 1.00 25.41 H new ATOM 0 HD22 LEU A 24 -9.407 -8.654 -4.877 1.00 25.41 H new ATOM 0 HD23 LEU A 24 -8.643 -7.685 -3.595 1.00 25.41 H new ATOM 372 N PRO A 25 -3.785 -6.578 -5.555 1.00 3.20 N ATOM 373 CA PRO A 25 -2.336 -6.868 -5.308 1.00 15.23 C ATOM 374 C PRO A 25 -2.010 -8.375 -5.207 1.00 10.44 C ATOM 375 O PRO A 25 -2.554 -9.079 -4.346 1.00 65.24 O ATOM 376 CB PRO A 25 -2.080 -6.161 -3.960 1.00 54.21 C ATOM 377 CG PRO A 25 -2.996 -4.981 -3.980 1.00 73.12 C ATOM 378 CD PRO A 25 -4.259 -5.474 -4.659 1.00 44.30 C ATOM 0 HA PRO A 25 -1.709 -6.524 -6.130 1.00 15.23 H new ATOM 0 HB2 PRO A 25 -2.298 -6.819 -3.119 1.00 54.21 H new ATOM 0 HB3 PRO A 25 -1.039 -5.854 -3.864 1.00 54.21 H new ATOM 0 HG2 PRO A 25 -3.204 -4.626 -2.971 1.00 73.12 H new ATOM 0 HG3 PRO A 25 -2.554 -4.148 -4.526 1.00 73.12 H new ATOM 0 HD2 PRO A 25 -4.987 -5.835 -3.933 1.00 44.30 H new ATOM 0 HD3 PRO A 25 -4.742 -4.679 -5.227 1.00 44.30 H new ATOM 386 N GLN A 26 -1.109 -8.848 -6.086 1.00 23.25 N ATOM 387 CA GLN A 26 -0.833 -10.285 -6.262 1.00 65.11 C ATOM 388 C GLN A 26 0.495 -10.672 -5.586 1.00 1.14 C ATOM 389 O GLN A 26 1.521 -10.809 -6.264 1.00 24.32 O ATOM 390 CB GLN A 26 -0.808 -10.693 -7.787 1.00 40.32 C ATOM 391 CG GLN A 26 -1.772 -9.928 -8.725 1.00 4.01 C ATOM 392 CD GLN A 26 -1.195 -8.609 -9.285 1.00 1.43 C ATOM 393 OE1 GLN A 26 -0.390 -7.926 -8.651 1.00 43.54 O ATOM 394 NE2 GLN A 26 -1.588 -8.256 -10.491 1.00 74.32 N ATOM 0 H GLN A 26 -0.553 -8.246 -6.693 1.00 23.25 H new ATOM 0 HA GLN A 26 -1.645 -10.832 -5.783 1.00 65.11 H new ATOM 0 HB2 GLN A 26 0.208 -10.558 -8.159 1.00 40.32 H new ATOM 0 HB3 GLN A 26 -1.035 -11.757 -7.859 1.00 40.32 H new ATOM 0 HG2 GLN A 26 -2.041 -10.577 -9.558 1.00 4.01 H new ATOM 0 HG3 GLN A 26 -2.691 -9.708 -8.182 1.00 4.01 H new ATOM 0 HE21 GLN A 26 -2.256 -8.835 -11.000 1.00 74.32 H new ATOM 0 HE22 GLN A 26 -1.225 -7.403 -10.916 1.00 74.32 H new ATOM 403 N GLY A 27 0.491 -10.809 -4.246 1.00 31.41 N ATOM 404 CA GLY A 27 1.646 -11.374 -3.537 1.00 21.34 C ATOM 405 C GLY A 27 2.110 -10.570 -2.333 1.00 51.41 C ATOM 406 O GLY A 27 1.344 -9.800 -1.733 1.00 3.13 O ATOM 0 H GLY A 27 -0.287 -10.540 -3.644 1.00 31.41 H new ATOM 0 HA2 GLY A 27 1.395 -12.382 -3.208 1.00 21.34 H new ATOM 0 HA3 GLY A 27 2.476 -11.465 -4.238 1.00 21.34 H new ATOM 410 N ASP A 28 3.395 -10.764 -2.011 1.00 13.12 N ATOM 411 CA ASP A 28 4.025 -10.338 -0.750 1.00 41.31 C ATOM 412 C ASP A 28 4.356 -8.836 -0.762 1.00 24.25 C ATOM 413 O ASP A 28 3.949 -8.101 0.136 1.00 13.01 O ATOM 414 CB ASP A 28 5.313 -11.177 -0.536 1.00 22.33 C ATOM 415 CG ASP A 28 6.059 -10.877 0.778 1.00 52.42 C ATOM 416 OD1 ASP A 28 6.905 -9.960 0.810 1.00 1.20 O ATOM 417 OD2 ASP A 28 5.825 -11.583 1.782 1.00 45.23 O1- ATOM 0 H ASP A 28 4.047 -11.236 -2.638 1.00 13.12 H new ATOM 0 HA ASP A 28 3.327 -10.504 0.071 1.00 41.31 H new ATOM 0 HB2 ASP A 28 5.050 -12.235 -0.557 1.00 22.33 H new ATOM 0 HB3 ASP A 28 5.990 -11.000 -1.372 1.00 22.33 H new ATOM 422 N ILE A 29 5.105 -8.395 -1.789 1.00 45.12 N ATOM 423 CA ILE A 29 5.595 -7.003 -1.898 1.00 72.23 C ATOM 424 C ILE A 29 4.409 -6.060 -2.169 1.00 33.44 C ATOM 425 O ILE A 29 4.344 -4.938 -1.657 1.00 40.41 O ATOM 426 CB ILE A 29 6.660 -6.858 -3.052 1.00 73.14 C ATOM 427 CG1 ILE A 29 7.721 -8.005 -2.998 1.00 61.55 C ATOM 428 CG2 ILE A 29 7.345 -5.474 -3.005 1.00 44.52 C ATOM 429 CD1 ILE A 29 8.542 -8.078 -1.722 1.00 22.02 C ATOM 0 H ILE A 29 5.389 -8.990 -2.567 1.00 45.12 H new ATOM 0 HA ILE A 29 6.076 -6.737 -0.957 1.00 72.23 H new ATOM 0 HB ILE A 29 6.129 -6.942 -4.000 1.00 73.14 H new ATOM 0 HG12 ILE A 29 7.208 -8.957 -3.134 1.00 61.55 H new ATOM 0 HG13 ILE A 29 8.402 -7.886 -3.841 1.00 61.55 H new ATOM 0 HG21 ILE A 29 8.074 -5.401 -3.812 1.00 44.52 H new ATOM 0 HG22 ILE A 29 6.595 -4.692 -3.123 1.00 44.52 H new ATOM 0 HG23 ILE A 29 7.850 -5.350 -2.047 1.00 44.52 H new ATOM 0 HD11 ILE A 29 9.246 -8.907 -1.789 1.00 22.02 H new ATOM 0 HD12 ILE A 29 9.091 -7.146 -1.589 1.00 22.02 H new ATOM 0 HD13 ILE A 29 7.879 -8.233 -0.871 1.00 22.02 H new ATOM 441 N GLU A 30 3.458 -6.596 -2.941 1.00 34.21 N ATOM 442 CA GLU A 30 2.291 -5.882 -3.450 1.00 13.43 C ATOM 443 C GLU A 30 1.368 -5.436 -2.301 1.00 61.33 C ATOM 444 O GLU A 30 0.875 -4.309 -2.314 1.00 22.24 O ATOM 445 CB GLU A 30 1.519 -6.784 -4.455 1.00 74.55 C ATOM 446 CG GLU A 30 2.260 -7.117 -5.784 1.00 75.30 C ATOM 447 CD GLU A 30 3.602 -7.874 -5.628 1.00 21.25 C ATOM 448 OE1 GLU A 30 4.618 -7.446 -6.215 1.00 53.31 O ATOM 449 OE2 GLU A 30 3.653 -8.884 -4.883 1.00 11.23 O1- ATOM 0 H GLU A 30 3.484 -7.572 -3.236 1.00 34.21 H new ATOM 0 HA GLU A 30 2.632 -4.985 -3.967 1.00 13.43 H new ATOM 0 HB2 GLU A 30 1.272 -7.721 -3.956 1.00 74.55 H new ATOM 0 HB3 GLU A 30 0.576 -6.295 -4.701 1.00 74.55 H new ATOM 0 HG2 GLU A 30 1.597 -7.714 -6.410 1.00 75.30 H new ATOM 0 HG3 GLU A 30 2.448 -6.185 -6.318 1.00 75.30 H new ATOM 456 N LYS A 31 1.160 -6.320 -1.296 1.00 42.42 N ATOM 457 CA LYS A 31 0.266 -6.016 -0.161 1.00 20.43 C ATOM 458 C LYS A 31 0.882 -4.957 0.781 1.00 72.31 C ATOM 459 O LYS A 31 0.149 -4.204 1.425 1.00 64.23 O ATOM 460 CB LYS A 31 -0.073 -7.292 0.649 1.00 51.54 C ATOM 461 CG LYS A 31 1.128 -7.920 1.398 1.00 73.43 C ATOM 462 CD LYS A 31 0.716 -8.952 2.459 1.00 15.44 C ATOM 463 CE LYS A 31 0.028 -10.189 1.875 1.00 1.21 C ATOM 464 NZ LYS A 31 0.949 -10.989 1.024 1.00 24.03 N1+ ATOM 0 H LYS A 31 1.597 -7.241 -1.251 1.00 42.42 H new ATOM 0 HA LYS A 31 -0.653 -5.613 -0.587 1.00 20.43 H new ATOM 0 HB2 LYS A 31 -0.850 -7.050 1.374 1.00 51.54 H new ATOM 0 HB3 LYS A 31 -0.491 -8.036 -0.029 1.00 51.54 H new ATOM 0 HG2 LYS A 31 1.788 -8.398 0.674 1.00 73.43 H new ATOM 0 HG3 LYS A 31 1.702 -7.127 1.877 1.00 73.43 H new ATOM 0 HD2 LYS A 31 1.601 -9.266 3.012 1.00 15.44 H new ATOM 0 HD3 LYS A 31 0.045 -8.477 3.175 1.00 15.44 H new ATOM 0 HE2 LYS A 31 -0.348 -10.812 2.687 1.00 1.21 H new ATOM 0 HE3 LYS A 31 -0.834 -9.879 1.284 1.00 1.21 H new ATOM 0 HZ1 LYS A 31 0.523 -11.918 0.830 1.00 24.03 H new ATOM 0 HZ2 LYS A 31 1.115 -10.490 0.127 1.00 24.03 H new ATOM 0 HZ3 LYS A 31 1.854 -11.120 1.520 1.00 24.03 H new ATOM 478 N GLN A 32 2.236 -4.936 0.862 1.00 51.34 N ATOM 479 CA GLN A 32 2.986 -3.953 1.666 1.00 62.33 C ATOM 480 C GLN A 32 2.792 -2.549 1.080 1.00 21.14 C ATOM 481 O GLN A 32 2.316 -1.646 1.769 1.00 14.51 O ATOM 482 CB GLN A 32 4.500 -4.329 1.729 1.00 61.30 C ATOM 483 CG GLN A 32 5.407 -3.288 2.444 1.00 31.30 C ATOM 484 CD GLN A 32 5.031 -3.015 3.910 1.00 61.40 C ATOM 485 OE1 GLN A 32 5.269 -1.794 4.375 1.00 73.41 O flip ATOM 486 NE2 GLN A 32 4.537 -3.889 4.624 1.00 35.14 N flip ATOM 0 H GLN A 32 2.833 -5.601 0.371 1.00 51.34 H new ATOM 0 HA GLN A 32 2.601 -3.962 2.686 1.00 62.33 H new ATOM 0 HB2 GLN A 32 4.600 -5.287 2.240 1.00 61.30 H new ATOM 0 HB3 GLN A 32 4.866 -4.470 0.712 1.00 61.30 H new ATOM 0 HG2 GLN A 32 6.439 -3.637 2.406 1.00 31.30 H new ATOM 0 HG3 GLN A 32 5.367 -2.350 1.891 1.00 31.30 H new ATOM 0 HE21 GLN A 32 4.363 -4.820 4.245 1.00 35.14 H new ATOM 0 HE22 GLN A 32 4.302 -3.682 5.595 1.00 35.14 H new ATOM 495 N VAL A 33 3.119 -2.415 -0.221 1.00 55.22 N ATOM 496 CA VAL A 33 2.955 -1.165 -0.981 1.00 63.40 C ATOM 497 C VAL A 33 1.476 -0.713 -0.959 1.00 62.45 C ATOM 498 O VAL A 33 1.184 0.475 -0.829 1.00 21.44 O ATOM 499 CB VAL A 33 3.465 -1.343 -2.463 1.00 20.12 C ATOM 500 CG1 VAL A 33 3.299 -0.046 -3.287 1.00 14.22 C ATOM 501 CG2 VAL A 33 4.935 -1.822 -2.481 1.00 32.25 C ATOM 0 H VAL A 33 3.507 -3.178 -0.775 1.00 55.22 H new ATOM 0 HA VAL A 33 3.558 -0.390 -0.508 1.00 63.40 H new ATOM 0 HB VAL A 33 2.846 -2.107 -2.933 1.00 20.12 H new ATOM 0 HG11 VAL A 33 3.662 -0.211 -4.302 1.00 14.22 H new ATOM 0 HG12 VAL A 33 2.246 0.232 -3.319 1.00 14.22 H new ATOM 0 HG13 VAL A 33 3.872 0.756 -2.822 1.00 14.22 H new ATOM 0 HG21 VAL A 33 5.267 -1.938 -3.513 1.00 32.25 H new ATOM 0 HG22 VAL A 33 5.563 -1.087 -1.978 1.00 32.25 H new ATOM 0 HG23 VAL A 33 5.012 -2.779 -1.965 1.00 32.25 H new ATOM 511 N ALA A 34 0.559 -1.700 -1.007 1.00 42.41 N ATOM 512 CA ALA A 34 -0.895 -1.464 -0.969 1.00 41.32 C ATOM 513 C ALA A 34 -1.346 -0.824 0.351 1.00 23.24 C ATOM 514 O ALA A 34 -2.082 0.167 0.348 1.00 71.30 O ATOM 515 CB ALA A 34 -1.660 -2.772 -1.203 1.00 32.45 C ATOM 0 H ALA A 34 0.809 -2.687 -1.073 1.00 42.41 H new ATOM 0 HA ALA A 34 -1.123 -0.762 -1.771 1.00 41.32 H new ATOM 0 HB1 ALA A 34 -2.732 -2.577 -1.171 1.00 32.45 H new ATOM 0 HB2 ALA A 34 -1.394 -3.180 -2.178 1.00 32.45 H new ATOM 0 HB3 ALA A 34 -1.399 -3.490 -0.426 1.00 32.45 H new ATOM 521 N ALA A 35 -0.878 -1.395 1.476 1.00 65.11 N ATOM 522 CA ALA A 35 -1.212 -0.905 2.825 1.00 53.42 C ATOM 523 C ALA A 35 -0.656 0.515 3.042 1.00 23.11 C ATOM 524 O ALA A 35 -1.265 1.328 3.745 1.00 22.43 O ATOM 525 CB ALA A 35 -0.670 -1.872 3.889 1.00 13.22 C ATOM 0 H ALA A 35 -0.260 -2.206 1.475 1.00 65.11 H new ATOM 0 HA ALA A 35 -2.297 -0.859 2.920 1.00 53.42 H new ATOM 0 HB1 ALA A 35 -0.923 -1.500 4.882 1.00 13.22 H new ATOM 0 HB2 ALA A 35 -1.115 -2.857 3.747 1.00 13.22 H new ATOM 0 HB3 ALA A 35 0.413 -1.947 3.795 1.00 13.22 H new ATOM 531 N LEU A 36 0.498 0.796 2.401 1.00 15.54 N ATOM 532 CA LEU A 36 1.153 2.110 2.464 1.00 31.03 C ATOM 533 C LEU A 36 0.369 3.168 1.662 1.00 71.02 C ATOM 534 O LEU A 36 0.240 4.299 2.099 1.00 43.20 O ATOM 535 CB LEU A 36 2.613 2.015 1.954 1.00 61.34 C ATOM 536 CG LEU A 36 3.557 1.077 2.764 1.00 63.04 C ATOM 537 CD1 LEU A 36 4.973 1.063 2.166 1.00 33.13 C ATOM 538 CD2 LEU A 36 3.577 1.447 4.259 1.00 1.31 C ATOM 0 H LEU A 36 0.997 0.116 1.827 1.00 15.54 H new ATOM 0 HA LEU A 36 1.167 2.425 3.507 1.00 31.03 H new ATOM 0 HB2 LEU A 36 2.594 1.674 0.919 1.00 61.34 H new ATOM 0 HB3 LEU A 36 3.043 3.017 1.952 1.00 61.34 H new ATOM 0 HG LEU A 36 3.158 0.065 2.689 1.00 63.04 H new ATOM 0 HD11 LEU A 36 5.609 0.400 2.752 1.00 33.13 H new ATOM 0 HD12 LEU A 36 4.930 0.708 1.136 1.00 33.13 H new ATOM 0 HD13 LEU A 36 5.386 2.072 2.185 1.00 33.13 H new ATOM 0 HD21 LEU A 36 4.246 0.771 4.792 1.00 1.31 H new ATOM 0 HD22 LEU A 36 3.928 2.472 4.375 1.00 1.31 H new ATOM 0 HD23 LEU A 36 2.571 1.360 4.669 1.00 1.31 H new ATOM 550 N TRP A 37 -0.156 2.780 0.486 1.00 54.24 N ATOM 551 CA TRP A 37 -0.932 3.696 -0.389 1.00 63.41 C ATOM 552 C TRP A 37 -2.301 4.032 0.235 1.00 52.10 C ATOM 553 O TRP A 37 -2.728 5.189 0.230 1.00 22.01 O ATOM 554 CB TRP A 37 -1.108 3.088 -1.806 1.00 51.25 C ATOM 555 CG TRP A 37 0.132 3.107 -2.670 1.00 1.21 C ATOM 556 CD1 TRP A 37 1.438 3.125 -2.266 1.00 55.02 C ATOM 557 CD2 TRP A 37 0.168 3.110 -4.099 1.00 50.52 C ATOM 558 NE1 TRP A 37 2.272 3.138 -3.349 1.00 24.54 N ATOM 559 CE2 TRP A 37 1.521 3.120 -4.484 1.00 12.12 C ATOM 560 CE3 TRP A 37 -0.811 3.092 -5.089 1.00 72.34 C ATOM 561 CZ2 TRP A 37 1.917 3.126 -5.807 1.00 41.23 C ATOM 562 CZ3 TRP A 37 -0.413 3.100 -6.405 1.00 70.12 C ATOM 563 CH2 TRP A 37 0.942 3.111 -6.752 1.00 52.25 C ATOM 0 H TRP A 37 -0.060 1.836 0.113 1.00 54.24 H new ATOM 0 HA TRP A 37 -0.369 4.625 -0.484 1.00 63.41 H new ATOM 0 HB2 TRP A 37 -1.444 2.056 -1.703 1.00 51.25 H new ATOM 0 HB3 TRP A 37 -1.900 3.631 -2.322 1.00 51.25 H new ATOM 0 HD1 TRP A 37 1.765 3.128 -1.237 1.00 55.02 H new ATOM 0 HE1 TRP A 37 3.291 3.158 -3.312 1.00 24.54 H new ATOM 0 HE3 TRP A 37 -1.859 3.072 -4.829 1.00 72.34 H new ATOM 0 HZ2 TRP A 37 2.962 3.142 -6.080 1.00 41.23 H new ATOM 0 HZ3 TRP A 37 -1.160 3.098 -7.185 1.00 70.12 H new ATOM 0 HH2 TRP A 37 1.219 3.107 -7.796 1.00 52.25 H new ATOM 574 N GLN A 38 -2.958 3.005 0.803 1.00 2.33 N ATOM 575 CA GLN A 38 -4.244 3.164 1.521 1.00 0.45 C ATOM 576 C GLN A 38 -4.080 3.987 2.811 1.00 42.50 C ATOM 577 O GLN A 38 -5.061 4.515 3.332 1.00 54.34 O ATOM 578 CB GLN A 38 -4.867 1.774 1.833 1.00 34.22 C ATOM 579 CG GLN A 38 -5.348 1.021 0.578 1.00 0.11 C ATOM 580 CD GLN A 38 -5.897 -0.384 0.842 1.00 4.21 C ATOM 581 OE1 GLN A 38 -5.714 -1.292 -0.111 1.00 30.10 O flip ATOM 582 NE2 GLN A 38 -6.471 -0.659 1.895 1.00 60.33 N flip ATOM 0 H GLN A 38 -2.618 2.044 0.780 1.00 2.33 H new ATOM 0 HA GLN A 38 -4.921 3.714 0.867 1.00 0.45 H new ATOM 0 HB2 GLN A 38 -4.130 1.163 2.354 1.00 34.22 H new ATOM 0 HB3 GLN A 38 -5.709 1.906 2.513 1.00 34.22 H new ATOM 0 HG2 GLN A 38 -6.123 1.613 0.091 1.00 0.11 H new ATOM 0 HG3 GLN A 38 -4.517 0.945 -0.124 1.00 0.11 H new ATOM 0 HE21 GLN A 38 -6.597 0.058 2.609 1.00 60.33 H new ATOM 0 HE22 GLN A 38 -6.820 -1.604 2.054 1.00 60.33 H new ATOM 591 N GLN A 39 -2.831 4.084 3.315 1.00 42.33 N ATOM 592 CA GLN A 39 -2.503 4.887 4.501 1.00 41.25 C ATOM 593 C GLN A 39 -2.209 6.350 4.108 1.00 20.24 C ATOM 594 O GLN A 39 -2.930 7.267 4.508 1.00 61.30 O ATOM 595 CB GLN A 39 -1.288 4.263 5.245 1.00 0.45 C ATOM 596 CG GLN A 39 -0.853 5.000 6.531 1.00 74.12 C ATOM 597 CD GLN A 39 -1.970 5.099 7.568 1.00 64.34 C ATOM 598 OE1 GLN A 39 -2.734 6.071 7.597 1.00 21.00 O ATOM 599 NE2 GLN A 39 -2.097 4.083 8.407 1.00 41.43 N ATOM 0 H GLN A 39 -2.027 3.607 2.908 1.00 42.33 H new ATOM 0 HA GLN A 39 -3.363 4.887 5.171 1.00 41.25 H new ATOM 0 HB2 GLN A 39 -1.530 3.232 5.501 1.00 0.45 H new ATOM 0 HB3 GLN A 39 -0.441 4.231 4.560 1.00 0.45 H new ATOM 0 HG2 GLN A 39 -0.001 4.481 6.971 1.00 74.12 H new ATOM 0 HG3 GLN A 39 -0.515 6.003 6.272 1.00 74.12 H new ATOM 0 HE21 GLN A 39 -1.450 3.296 8.357 1.00 41.43 H new ATOM 0 HE22 GLN A 39 -2.842 4.087 9.104 1.00 41.43 H new ATOM 608 N LEU A 40 -1.153 6.528 3.292 1.00 3.11 N ATOM 609 CA LEU A 40 -0.607 7.843 2.899 1.00 53.24 C ATOM 610 C LEU A 40 -1.629 8.683 2.110 1.00 52.00 C ATOM 611 O LEU A 40 -1.772 9.886 2.363 1.00 33.43 O ATOM 612 CB LEU A 40 0.709 7.642 2.085 1.00 74.24 C ATOM 613 CG LEU A 40 2.039 7.414 2.906 1.00 21.41 C ATOM 614 CD1 LEU A 40 2.507 8.704 3.623 1.00 42.35 C ATOM 615 CD2 LEU A 40 1.941 6.230 3.909 1.00 42.14 C ATOM 0 H LEU A 40 -0.644 5.746 2.879 1.00 3.11 H new ATOM 0 HA LEU A 40 -0.383 8.403 3.807 1.00 53.24 H new ATOM 0 HB2 LEU A 40 0.570 6.787 1.424 1.00 74.24 H new ATOM 0 HB3 LEU A 40 0.850 8.516 1.450 1.00 74.24 H new ATOM 0 HG LEU A 40 2.795 7.143 2.168 1.00 21.41 H new ATOM 0 HD11 LEU A 40 3.425 8.501 4.175 1.00 42.35 H new ATOM 0 HD12 LEU A 40 2.693 9.484 2.884 1.00 42.35 H new ATOM 0 HD13 LEU A 40 1.733 9.037 4.315 1.00 42.35 H new ATOM 0 HD21 LEU A 40 2.886 6.125 4.442 1.00 42.14 H new ATOM 0 HD22 LEU A 40 1.141 6.424 4.624 1.00 42.14 H new ATOM 0 HD23 LEU A 40 1.727 5.310 3.366 1.00 42.14 H new ATOM 627 N LEU A 41 -2.338 8.046 1.159 1.00 35.22 N ATOM 628 CA LEU A 41 -3.381 8.728 0.366 1.00 70.23 C ATOM 629 C LEU A 41 -4.719 8.725 1.120 1.00 33.32 C ATOM 630 O LEU A 41 -5.585 9.568 0.851 1.00 54.24 O ATOM 631 CB LEU A 41 -3.574 8.044 -1.010 1.00 41.42 C ATOM 632 CG LEU A 41 -2.326 7.892 -1.920 1.00 74.03 C ATOM 633 CD1 LEU A 41 -2.681 7.239 -3.280 1.00 24.14 C ATOM 634 CD2 LEU A 41 -1.621 9.243 -2.105 1.00 12.04 C ATOM 0 H LEU A 41 -2.209 7.063 0.921 1.00 35.22 H new ATOM 0 HA LEU A 41 -3.052 9.755 0.208 1.00 70.23 H new ATOM 0 HB2 LEU A 41 -3.985 7.050 -0.836 1.00 41.42 H new ATOM 0 HB3 LEU A 41 -4.326 8.608 -1.563 1.00 41.42 H new ATOM 0 HG LEU A 41 -1.630 7.217 -1.421 1.00 74.03 H new ATOM 0 HD11 LEU A 41 -1.780 7.151 -3.887 1.00 24.14 H new ATOM 0 HD12 LEU A 41 -3.102 6.248 -3.109 1.00 24.14 H new ATOM 0 HD13 LEU A 41 -3.411 7.858 -3.801 1.00 24.14 H new ATOM 0 HD21 LEU A 41 -0.749 9.114 -2.746 1.00 12.04 H new ATOM 0 HD22 LEU A 41 -2.309 9.952 -2.566 1.00 12.04 H new ATOM 0 HD23 LEU A 41 -1.304 9.624 -1.134 1.00 12.04 H new ATOM 646 N SER A 42 -4.872 7.745 2.035 1.00 20.12 N ATOM 647 CA SER A 42 -6.106 7.520 2.810 1.00 20.24 C ATOM 648 C SER A 42 -7.276 7.157 1.864 1.00 22.53 C ATOM 649 O SER A 42 -8.370 7.727 1.947 1.00 31.52 O ATOM 650 CB SER A 42 -6.436 8.742 3.715 1.00 50.24 C ATOM 651 OG SER A 42 -5.319 9.105 4.508 1.00 21.51 O ATOM 0 H SER A 42 -4.131 7.080 2.258 1.00 20.12 H new ATOM 0 HA SER A 42 -5.948 6.673 3.478 1.00 20.24 H new ATOM 0 HB2 SER A 42 -6.736 9.587 3.095 1.00 50.24 H new ATOM 0 HB3 SER A 42 -7.282 8.503 4.360 1.00 50.24 H new ATOM 0 HG SER A 42 -4.632 8.409 4.443 1.00 21.51 H new ATOM 657 N THR A 43 -7.027 6.170 0.983 1.00 74.42 N ATOM 658 CA THR A 43 -7.980 5.738 -0.055 1.00 15.14 C ATOM 659 C THR A 43 -8.749 4.498 0.413 1.00 0.14 C ATOM 660 O THR A 43 -8.311 3.802 1.345 1.00 71.40 O ATOM 661 CB THR A 43 -7.227 5.405 -1.391 1.00 13.14 C ATOM 662 OG1 THR A 43 -6.198 4.437 -1.129 1.00 63.00 O ATOM 663 CG2 THR A 43 -6.591 6.648 -2.032 1.00 3.04 C ATOM 0 H THR A 43 -6.152 5.646 0.972 1.00 74.42 H new ATOM 0 HA THR A 43 -8.680 6.554 -0.233 1.00 15.14 H new ATOM 0 HB THR A 43 -7.965 5.011 -2.090 1.00 13.14 H new ATOM 0 HG1 THR A 43 -5.397 4.663 -1.647 1.00 63.00 H new ATOM 0 HG21 THR A 43 -6.083 6.363 -2.953 1.00 3.04 H new ATOM 0 HG22 THR A 43 -7.368 7.379 -2.258 1.00 3.04 H new ATOM 0 HG23 THR A 43 -5.871 7.086 -1.341 1.00 3.04 H new ATOM 671 N GLY A 44 -9.907 4.248 -0.228 1.00 53.13 N ATOM 672 CA GLY A 44 -10.732 3.082 0.071 1.00 64.52 C ATOM 673 C GLY A 44 -10.024 1.772 -0.227 1.00 21.32 C ATOM 674 O GLY A 44 -9.960 0.881 0.625 1.00 0.01 O ATOM 0 H GLY A 44 -10.287 4.848 -0.960 1.00 53.13 H new ATOM 0 HA2 GLY A 44 -11.018 3.105 1.122 1.00 64.52 H new ATOM 0 HA3 GLY A 44 -11.652 3.134 -0.511 1.00 64.52 H new ATOM 678 N ASN A 45 -9.463 1.687 -1.442 1.00 43.32 N ATOM 679 CA ASN A 45 -8.657 0.541 -1.892 1.00 33.54 C ATOM 680 C ASN A 45 -7.615 1.009 -2.914 1.00 32.40 C ATOM 681 O ASN A 45 -7.750 2.095 -3.502 1.00 42.11 O ATOM 682 CB ASN A 45 -9.557 -0.593 -2.478 1.00 62.20 C ATOM 683 CG ASN A 45 -10.361 -0.216 -3.730 1.00 2.21 C ATOM 684 OD1 ASN A 45 -9.943 0.572 -4.575 1.00 4.40 O ATOM 685 ND2 ASN A 45 -11.532 -0.789 -3.870 1.00 11.40 N ATOM 0 H ASN A 45 -9.556 2.418 -2.147 1.00 43.32 H new ATOM 0 HA ASN A 45 -8.137 0.122 -1.030 1.00 33.54 H new ATOM 0 HB2 ASN A 45 -8.925 -1.448 -2.717 1.00 62.20 H new ATOM 0 HB3 ASN A 45 -10.253 -0.917 -1.704 1.00 62.20 H new ATOM 0 HD21 ASN A 45 -12.107 -0.582 -4.687 1.00 11.40 H new ATOM 0 HD22 ASN A 45 -11.868 -1.442 -3.162 1.00 11.40 H new ATOM 692 N VAL A 46 -6.554 0.206 -3.080 1.00 23.21 N ATOM 693 CA VAL A 46 -5.567 0.381 -4.155 1.00 42.32 C ATOM 694 C VAL A 46 -5.238 -0.999 -4.778 1.00 61.44 C ATOM 695 O VAL A 46 -4.968 -1.976 -4.062 1.00 22.00 O ATOM 696 CB VAL A 46 -4.254 1.119 -3.663 1.00 5.41 C ATOM 697 CG1 VAL A 46 -4.524 2.593 -3.272 1.00 5.20 C ATOM 698 CG2 VAL A 46 -3.593 0.370 -2.497 1.00 21.14 C ATOM 0 H VAL A 46 -6.356 -0.587 -2.469 1.00 23.21 H new ATOM 0 HA VAL A 46 -6.006 1.027 -4.915 1.00 42.32 H new ATOM 0 HB VAL A 46 -3.565 1.121 -4.507 1.00 5.41 H new ATOM 0 HG11 VAL A 46 -3.595 3.058 -2.941 1.00 5.20 H new ATOM 0 HG12 VAL A 46 -4.913 3.133 -4.135 1.00 5.20 H new ATOM 0 HG13 VAL A 46 -5.255 2.627 -2.464 1.00 5.20 H new ATOM 0 HG21 VAL A 46 -2.695 0.903 -2.184 1.00 21.14 H new ATOM 0 HG22 VAL A 46 -4.290 0.311 -1.661 1.00 21.14 H new ATOM 0 HG23 VAL A 46 -3.324 -0.637 -2.817 1.00 21.14 H new ATOM 708 N THR A 47 -5.312 -1.075 -6.110 1.00 73.01 N ATOM 709 CA THR A 47 -5.012 -2.282 -6.893 1.00 43.44 C ATOM 710 C THR A 47 -3.759 -2.042 -7.748 1.00 65.32 C ATOM 711 O THR A 47 -3.145 -0.970 -7.662 1.00 75.51 O ATOM 712 CB THR A 47 -6.236 -2.632 -7.802 1.00 32.54 C ATOM 713 OG1 THR A 47 -6.524 -1.508 -8.644 1.00 12.41 O ATOM 714 CG2 THR A 47 -7.490 -3.009 -6.981 1.00 33.43 C ATOM 0 H THR A 47 -5.588 -0.282 -6.689 1.00 73.01 H new ATOM 0 HA THR A 47 -4.822 -3.119 -6.221 1.00 43.44 H new ATOM 0 HB THR A 47 -5.974 -3.504 -8.401 1.00 32.54 H new ATOM 0 HG1 THR A 47 -7.289 -1.718 -9.219 1.00 12.41 H new ATOM 0 HG21 THR A 47 -8.311 -3.243 -7.658 1.00 33.43 H new ATOM 0 HG22 THR A 47 -7.271 -3.879 -6.361 1.00 33.43 H new ATOM 0 HG23 THR A 47 -7.773 -2.171 -6.344 1.00 33.43 H new ATOM 722 N ARG A 48 -3.393 -3.057 -8.561 1.00 44.13 N ATOM 723 CA ARG A 48 -2.251 -2.988 -9.509 1.00 34.10 C ATOM 724 C ARG A 48 -2.296 -1.707 -10.351 1.00 73.05 C ATOM 725 O ARG A 48 -1.305 -0.989 -10.442 1.00 4.03 O ATOM 726 CB ARG A 48 -2.241 -4.227 -10.460 1.00 62.33 C ATOM 727 CG ARG A 48 -1.098 -4.256 -11.509 1.00 43.32 C ATOM 728 CD ARG A 48 -1.223 -5.435 -12.491 1.00 52.31 C ATOM 729 NE ARG A 48 -2.385 -5.290 -13.386 1.00 60.02 N ATOM 730 CZ ARG A 48 -2.315 -4.936 -14.677 1.00 75.14 C ATOM 731 NH1 ARG A 48 -1.146 -4.695 -15.254 1.00 61.32 N1+ ATOM 732 NH2 ARG A 48 -3.425 -4.760 -15.375 1.00 4.42 N ATOM 0 H ARG A 48 -3.881 -3.952 -8.581 1.00 44.13 H new ATOM 0 HA ARG A 48 -1.340 -2.983 -8.911 1.00 34.10 H new ATOM 0 HB2 ARG A 48 -2.175 -5.129 -9.852 1.00 62.33 H new ATOM 0 HB3 ARG A 48 -3.195 -4.266 -10.986 1.00 62.33 H new ATOM 0 HG2 ARG A 48 -1.100 -3.321 -12.069 1.00 43.32 H new ATOM 0 HG3 ARG A 48 -0.139 -4.317 -10.994 1.00 43.32 H new ATOM 0 HD2 ARG A 48 -0.313 -5.508 -13.087 1.00 52.31 H new ATOM 0 HD3 ARG A 48 -1.312 -6.365 -11.930 1.00 52.31 H new ATOM 0 HE ARG A 48 -3.309 -5.472 -12.995 1.00 60.02 H new ATOM 0 HH11 ARG A 48 -0.284 -4.778 -14.715 1.00 61.32 H new ATOM 0 HH12 ARG A 48 -1.108 -4.427 -16.237 1.00 61.32 H new ATOM 0 HH21 ARG A 48 -4.333 -4.894 -14.931 1.00 4.42 H new ATOM 0 HH22 ARG A 48 -3.372 -4.491 -16.357 1.00 4.42 H new ATOM 746 N GLU A 49 -3.490 -1.411 -10.891 1.00 22.03 N ATOM 747 CA GLU A 49 -3.705 -0.321 -11.861 1.00 45.22 C ATOM 748 C GLU A 49 -4.204 0.967 -11.207 1.00 23.22 C ATOM 749 O GLU A 49 -4.754 1.846 -11.881 1.00 41.24 O ATOM 750 CB GLU A 49 -4.669 -0.813 -12.954 1.00 62.41 C ATOM 751 CG GLU A 49 -4.097 -1.956 -13.805 1.00 31.43 C ATOM 752 CD GLU A 49 -2.870 -1.532 -14.641 1.00 0.21 C ATOM 753 OE1 GLU A 49 -3.056 -0.950 -15.727 1.00 1.05 O ATOM 754 OE2 GLU A 49 -1.719 -1.786 -14.215 1.00 70.13 O1- ATOM 0 H GLU A 49 -4.341 -1.925 -10.665 1.00 22.03 H new ATOM 0 HA GLU A 49 -2.744 -0.064 -12.307 1.00 45.22 H new ATOM 0 HB2 GLU A 49 -5.596 -1.147 -12.487 1.00 62.41 H new ATOM 0 HB3 GLU A 49 -4.924 0.023 -13.606 1.00 62.41 H new ATOM 0 HG2 GLU A 49 -3.816 -2.782 -13.152 1.00 31.43 H new ATOM 0 HG3 GLU A 49 -4.874 -2.328 -14.473 1.00 31.43 H new ATOM 761 N THR A 50 -3.995 1.084 -9.903 1.00 30.42 N ATOM 762 CA THR A 50 -4.123 2.352 -9.207 1.00 25.33 C ATOM 763 C THR A 50 -2.871 3.195 -9.478 1.00 63.25 C ATOM 764 O THR A 50 -1.750 2.727 -9.269 1.00 33.52 O ATOM 765 CB THR A 50 -4.300 2.121 -7.676 1.00 55.31 C ATOM 766 OG1 THR A 50 -5.571 1.508 -7.430 1.00 31.21 O ATOM 767 CG2 THR A 50 -4.196 3.408 -6.861 1.00 50.50 C ATOM 0 H THR A 50 -3.733 0.303 -9.301 1.00 30.42 H new ATOM 0 HA THR A 50 -5.005 2.878 -9.571 1.00 25.33 H new ATOM 0 HB THR A 50 -3.486 1.471 -7.356 1.00 55.31 H new ATOM 0 HG1 THR A 50 -6.107 2.087 -6.849 1.00 31.21 H new ATOM 0 HG21 THR A 50 -4.328 3.180 -5.803 1.00 50.50 H new ATOM 0 HG22 THR A 50 -3.216 3.858 -7.016 1.00 50.50 H new ATOM 0 HG23 THR A 50 -4.970 4.105 -7.181 1.00 50.50 H new ATOM 775 N ASP A 51 -3.081 4.423 -9.971 1.00 54.25 N ATOM 776 CA ASP A 51 -2.008 5.413 -10.163 1.00 54.15 C ATOM 777 C ASP A 51 -1.957 6.320 -8.931 1.00 2.24 C ATOM 778 O ASP A 51 -2.929 7.037 -8.669 1.00 73.44 O ATOM 779 CB ASP A 51 -2.244 6.263 -11.433 1.00 63.35 C ATOM 780 CG ASP A 51 -2.294 5.441 -12.724 1.00 21.41 C ATOM 781 OD1 ASP A 51 -3.344 4.836 -13.003 1.00 73.24 O ATOM 782 OD2 ASP A 51 -1.295 5.416 -13.474 1.00 14.11 O1- ATOM 0 H ASP A 51 -4.002 4.761 -10.249 1.00 54.25 H new ATOM 0 HA ASP A 51 -1.061 4.888 -10.290 1.00 54.15 H new ATOM 0 HB2 ASP A 51 -3.181 6.810 -11.324 1.00 63.35 H new ATOM 0 HB3 ASP A 51 -1.450 7.005 -11.516 1.00 63.35 H new ATOM 787 N PHE A 52 -0.826 6.280 -8.195 1.00 15.33 N ATOM 788 CA PHE A 52 -0.611 7.035 -6.937 1.00 23.21 C ATOM 789 C PHE A 52 -1.025 8.516 -7.070 1.00 74.55 C ATOM 790 O PHE A 52 -1.803 9.036 -6.263 1.00 35.40 O ATOM 791 CB PHE A 52 0.894 6.935 -6.540 1.00 13.50 C ATOM 792 CG PHE A 52 1.262 7.535 -5.183 1.00 55.14 C ATOM 793 CD1 PHE A 52 1.216 6.756 -4.030 1.00 1.13 C ATOM 794 CD2 PHE A 52 1.657 8.872 -5.058 1.00 14.22 C ATOM 795 CE1 PHE A 52 1.544 7.284 -2.803 1.00 74.22 C ATOM 796 CE2 PHE A 52 1.984 9.399 -3.826 1.00 12.12 C ATOM 797 CZ PHE A 52 1.925 8.605 -2.700 1.00 55.42 C ATOM 0 H PHE A 52 -0.021 5.713 -8.461 1.00 15.33 H new ATOM 0 HA PHE A 52 -1.239 6.595 -6.163 1.00 23.21 H new ATOM 0 HB2 PHE A 52 1.182 5.884 -6.542 1.00 13.50 H new ATOM 0 HB3 PHE A 52 1.487 7.430 -7.309 1.00 13.50 H new ATOM 0 HD1 PHE A 52 0.918 5.720 -4.100 1.00 1.13 H new ATOM 0 HD2 PHE A 52 1.706 9.498 -5.936 1.00 14.22 H new ATOM 0 HE1 PHE A 52 1.503 6.664 -1.920 1.00 74.22 H new ATOM 0 HE2 PHE A 52 2.286 10.433 -3.743 1.00 12.12 H new ATOM 0 HZ PHE A 52 2.178 9.019 -1.735 1.00 55.42 H new ATOM 807 N PHE A 53 -0.521 9.155 -8.134 1.00 45.50 N ATOM 808 CA PHE A 53 -0.668 10.599 -8.363 1.00 72.24 C ATOM 809 C PHE A 53 -2.089 10.954 -8.847 1.00 45.11 C ATOM 810 O PHE A 53 -2.651 11.977 -8.439 1.00 52.24 O ATOM 811 CB PHE A 53 0.401 11.076 -9.378 1.00 3.44 C ATOM 812 CG PHE A 53 1.825 10.713 -8.971 1.00 60.41 C ATOM 813 CD1 PHE A 53 2.563 11.545 -8.133 1.00 22.42 C ATOM 814 CD2 PHE A 53 2.418 9.529 -9.418 1.00 24.44 C ATOM 815 CE1 PHE A 53 3.845 11.201 -7.750 1.00 54.35 C ATOM 816 CE2 PHE A 53 3.698 9.191 -9.034 1.00 64.41 C ATOM 817 CZ PHE A 53 4.413 10.028 -8.203 1.00 3.13 C ATOM 0 H PHE A 53 0.005 8.680 -8.867 1.00 45.50 H new ATOM 0 HA PHE A 53 -0.515 11.117 -7.416 1.00 72.24 H new ATOM 0 HB2 PHE A 53 0.187 10.638 -10.353 1.00 3.44 H new ATOM 0 HB3 PHE A 53 0.328 12.158 -9.491 1.00 3.44 H new ATOM 0 HD1 PHE A 53 2.129 12.468 -7.779 1.00 22.42 H new ATOM 0 HD2 PHE A 53 1.866 8.871 -10.073 1.00 24.44 H new ATOM 0 HE1 PHE A 53 4.404 11.852 -7.094 1.00 54.35 H new ATOM 0 HE2 PHE A 53 4.141 8.270 -9.384 1.00 64.41 H new ATOM 0 HZ PHE A 53 5.418 9.765 -7.907 1.00 3.13 H new ATOM 827 N GLN A 54 -2.656 10.073 -9.694 1.00 1.01 N ATOM 828 CA GLN A 54 -4.025 10.224 -10.241 1.00 74.21 C ATOM 829 C GLN A 54 -5.086 10.209 -9.118 1.00 71.10 C ATOM 830 O GLN A 54 -6.081 10.943 -9.185 1.00 22.35 O ATOM 831 CB GLN A 54 -4.310 9.094 -11.260 1.00 70.42 C ATOM 832 CG GLN A 54 -5.688 9.139 -11.937 1.00 2.40 C ATOM 833 CD GLN A 54 -5.951 7.917 -12.821 1.00 13.42 C ATOM 834 OE1 GLN A 54 -5.617 7.904 -14.010 1.00 42.14 O ATOM 835 NE2 GLN A 54 -6.547 6.874 -12.250 1.00 41.44 N ATOM 0 H GLN A 54 -2.179 9.233 -10.021 1.00 1.01 H new ATOM 0 HA GLN A 54 -4.086 11.190 -10.743 1.00 74.21 H new ATOM 0 HB2 GLN A 54 -3.544 9.127 -12.035 1.00 70.42 H new ATOM 0 HB3 GLN A 54 -4.207 8.136 -10.750 1.00 70.42 H new ATOM 0 HG2 GLN A 54 -6.462 9.203 -11.172 1.00 2.40 H new ATOM 0 HG3 GLN A 54 -5.762 10.043 -12.542 1.00 2.40 H new ATOM 0 HE21 GLN A 54 -6.811 6.914 -11.266 1.00 41.44 H new ATOM 0 HE22 GLN A 54 -6.740 6.035 -12.796 1.00 41.44 H new ATOM 844 N GLN A 55 -4.837 9.393 -8.073 1.00 65.50 N ATOM 845 CA GLN A 55 -5.766 9.238 -6.929 1.00 4.31 C ATOM 846 C GLN A 55 -5.696 10.427 -5.954 1.00 22.01 C ATOM 847 O GLN A 55 -6.477 10.487 -5.000 1.00 34.43 O ATOM 848 CB GLN A 55 -5.494 7.912 -6.168 1.00 23.10 C ATOM 849 CG GLN A 55 -5.654 6.634 -7.015 1.00 62.41 C ATOM 850 CD GLN A 55 -7.018 6.480 -7.700 1.00 45.42 C ATOM 851 OE1 GLN A 55 -8.044 6.961 -7.217 1.00 53.43 O ATOM 852 NE2 GLN A 55 -7.048 5.765 -8.818 1.00 21.41 N ATOM 0 H GLN A 55 -3.993 8.826 -7.996 1.00 65.50 H new ATOM 0 HA GLN A 55 -6.773 9.211 -7.346 1.00 4.31 H new ATOM 0 HB2 GLN A 55 -4.481 7.941 -5.768 1.00 23.10 H new ATOM 0 HB3 GLN A 55 -6.171 7.853 -5.316 1.00 23.10 H new ATOM 0 HG2 GLN A 55 -4.877 6.622 -7.779 1.00 62.41 H new ATOM 0 HG3 GLN A 55 -5.485 5.768 -6.375 1.00 62.41 H new ATOM 0 HE21 GLN A 55 -6.185 5.377 -9.199 1.00 21.41 H new ATOM 0 HE22 GLN A 55 -7.934 5.604 -9.297 1.00 21.41 H new ATOM 861 N GLY A 56 -4.766 11.364 -6.195 1.00 32.24 N ATOM 862 CA GLY A 56 -4.618 12.552 -5.351 1.00 41.52 C ATOM 863 C GLY A 56 -3.238 12.653 -4.709 1.00 33.41 C ATOM 864 O GLY A 56 -2.997 13.555 -3.899 1.00 14.03 O ATOM 0 H GLY A 56 -4.105 11.318 -6.971 1.00 32.24 H new ATOM 0 HA2 GLY A 56 -4.801 13.443 -5.951 1.00 41.52 H new ATOM 0 HA3 GLY A 56 -5.377 12.533 -4.569 1.00 41.52 H new ATOM 868 N GLY A 57 -2.336 11.715 -5.059 1.00 3.33 N ATOM 869 CA GLY A 57 -0.956 11.742 -4.578 1.00 61.32 C ATOM 870 C GLY A 57 -0.121 12.797 -5.274 1.00 54.21 C ATOM 871 O GLY A 57 -0.446 13.228 -6.385 1.00 41.51 O ATOM 0 H GLY A 57 -2.547 10.930 -5.675 1.00 3.33 H new ATOM 0 HA2 GLY A 57 -0.952 11.930 -3.504 1.00 61.32 H new ATOM 0 HA3 GLY A 57 -0.502 10.763 -4.732 1.00 61.32 H new ATOM 875 N ASP A 58 0.956 13.221 -4.615 1.00 1.54 N ATOM 876 CA ASP A 58 1.904 14.214 -5.146 1.00 52.00 C ATOM 877 C ASP A 58 3.316 13.612 -5.095 1.00 42.45 C ATOM 878 O ASP A 58 3.519 12.572 -4.464 1.00 2.52 O ATOM 879 CB ASP A 58 1.807 15.527 -4.318 1.00 33.24 C ATOM 880 CG ASP A 58 2.801 16.618 -4.759 1.00 13.43 C ATOM 881 OD1 ASP A 58 2.683 17.130 -5.886 1.00 33.43 O ATOM 882 OD2 ASP A 58 3.720 16.955 -3.984 1.00 24.25 O1- ATOM 0 H ASP A 58 1.203 12.884 -3.685 1.00 1.54 H new ATOM 0 HA ASP A 58 1.666 14.462 -6.180 1.00 52.00 H new ATOM 0 HB2 ASP A 58 0.793 15.920 -4.396 1.00 33.24 H new ATOM 0 HB3 ASP A 58 1.979 15.296 -3.267 1.00 33.24 H new ATOM 887 N SER A 59 4.271 14.256 -5.787 1.00 60.21 N ATOM 888 CA SER A 59 5.685 13.855 -5.792 1.00 54.11 C ATOM 889 C SER A 59 6.281 13.852 -4.367 1.00 51.42 C ATOM 890 O SER A 59 6.975 12.916 -3.984 1.00 32.40 O ATOM 891 CB SER A 59 6.484 14.785 -6.737 1.00 62.22 C ATOM 892 OG SER A 59 6.238 16.158 -6.446 1.00 1.02 O ATOM 0 H SER A 59 4.080 15.076 -6.363 1.00 60.21 H new ATOM 0 HA SER A 59 5.755 12.832 -6.162 1.00 54.11 H new ATOM 0 HB2 SER A 59 7.549 14.576 -6.640 1.00 62.22 H new ATOM 0 HB3 SER A 59 6.211 14.576 -7.771 1.00 62.22 H new ATOM 0 HG SER A 59 6.758 16.720 -7.058 1.00 1.02 H new ATOM 898 N LEU A 60 5.957 14.884 -3.572 1.00 4.34 N ATOM 899 CA LEU A 60 6.441 15.009 -2.181 1.00 53.11 C ATOM 900 C LEU A 60 5.810 13.905 -1.295 1.00 0.24 C ATOM 901 O LEU A 60 6.489 13.305 -0.452 1.00 11.31 O ATOM 902 CB LEU A 60 6.145 16.447 -1.649 1.00 71.23 C ATOM 903 CG LEU A 60 6.801 16.875 -0.280 1.00 73.24 C ATOM 904 CD1 LEU A 60 6.005 16.387 0.955 1.00 73.34 C ATOM 905 CD2 LEU A 60 8.277 16.412 -0.207 1.00 2.34 C ATOM 0 H LEU A 60 5.356 15.653 -3.869 1.00 4.34 H new ATOM 0 HA LEU A 60 7.521 14.864 -2.147 1.00 53.11 H new ATOM 0 HB2 LEU A 60 6.465 17.158 -2.410 1.00 71.23 H new ATOM 0 HB3 LEU A 60 5.065 16.551 -1.550 1.00 71.23 H new ATOM 0 HG LEU A 60 6.773 17.964 -0.252 1.00 73.24 H new ATOM 0 HD11 LEU A 60 6.508 16.714 1.865 1.00 73.34 H new ATOM 0 HD12 LEU A 60 4.998 16.804 0.927 1.00 73.34 H new ATOM 0 HD13 LEU A 60 5.947 15.299 0.944 1.00 73.34 H new ATOM 0 HD21 LEU A 60 8.708 16.719 0.746 1.00 2.34 H new ATOM 0 HD22 LEU A 60 8.322 15.326 -0.293 1.00 2.34 H new ATOM 0 HD23 LEU A 60 8.841 16.865 -1.023 1.00 2.34 H new ATOM 917 N LEU A 61 4.513 13.634 -1.534 1.00 23.13 N ATOM 918 CA LEU A 61 3.755 12.560 -0.855 1.00 75.35 C ATOM 919 C LEU A 61 4.382 11.182 -1.201 1.00 3.34 C ATOM 920 O LEU A 61 4.469 10.288 -0.349 1.00 4.34 O ATOM 921 CB LEU A 61 2.251 12.638 -1.290 1.00 22.23 C ATOM 922 CG LEU A 61 1.174 12.269 -0.220 1.00 3.41 C ATOM 923 CD1 LEU A 61 -0.240 12.546 -0.763 1.00 30.44 C ATOM 924 CD2 LEU A 61 1.301 10.811 0.264 1.00 32.52 C ATOM 0 H LEU A 61 3.955 14.157 -2.209 1.00 23.13 H new ATOM 0 HA LEU A 61 3.804 12.686 0.227 1.00 75.35 H new ATOM 0 HB2 LEU A 61 2.052 13.653 -1.633 1.00 22.23 H new ATOM 0 HB3 LEU A 61 2.114 11.979 -2.148 1.00 22.23 H new ATOM 0 HG LEU A 61 1.350 12.905 0.648 1.00 3.41 H new ATOM 0 HD11 LEU A 61 -0.979 12.284 -0.005 1.00 30.44 H new ATOM 0 HD12 LEU A 61 -0.334 13.603 -1.011 1.00 30.44 H new ATOM 0 HD13 LEU A 61 -0.410 11.947 -1.658 1.00 30.44 H new ATOM 0 HD21 LEU A 61 0.530 10.606 1.006 1.00 32.52 H new ATOM 0 HD22 LEU A 61 1.179 10.135 -0.582 1.00 32.52 H new ATOM 0 HD23 LEU A 61 2.284 10.660 0.711 1.00 32.52 H new ATOM 936 N ALA A 62 4.849 11.059 -2.455 1.00 33.11 N ATOM 937 CA ALA A 62 5.497 9.845 -2.970 1.00 42.11 C ATOM 938 C ALA A 62 6.893 9.655 -2.358 1.00 72.13 C ATOM 939 O ALA A 62 7.328 8.522 -2.134 1.00 22.43 O ATOM 940 CB ALA A 62 5.570 9.913 -4.501 1.00 71.54 C ATOM 0 H ALA A 62 4.786 11.808 -3.145 1.00 33.11 H new ATOM 0 HA ALA A 62 4.900 8.980 -2.682 1.00 42.11 H new ATOM 0 HB1 ALA A 62 6.051 9.012 -4.883 1.00 71.54 H new ATOM 0 HB2 ALA A 62 4.563 9.988 -4.910 1.00 71.54 H new ATOM 0 HB3 ALA A 62 6.149 10.787 -4.799 1.00 71.54 H new ATOM 946 N THR A 63 7.578 10.778 -2.071 1.00 51.40 N ATOM 947 CA THR A 63 8.893 10.768 -1.408 1.00 42.43 C ATOM 948 C THR A 63 8.757 10.216 0.038 1.00 34.11 C ATOM 949 O THR A 63 9.640 9.506 0.523 1.00 41.22 O ATOM 950 CB THR A 63 9.521 12.204 -1.397 1.00 51.23 C ATOM 951 OG1 THR A 63 9.486 12.756 -2.727 1.00 2.45 O ATOM 952 CG2 THR A 63 10.979 12.199 -0.895 1.00 61.44 C ATOM 0 H THR A 63 7.236 11.713 -2.292 1.00 51.40 H new ATOM 0 HA THR A 63 9.561 10.114 -1.969 1.00 42.43 H new ATOM 0 HB THR A 63 8.931 12.812 -0.711 1.00 51.23 H new ATOM 0 HG1 THR A 63 8.555 12.906 -2.995 1.00 2.45 H new ATOM 0 HG21 THR A 63 11.371 13.216 -0.905 1.00 61.44 H new ATOM 0 HG22 THR A 63 11.012 11.808 0.122 1.00 61.44 H new ATOM 0 HG23 THR A 63 11.586 11.570 -1.546 1.00 61.44 H new ATOM 960 N ARG A 64 7.610 10.520 0.689 1.00 32.53 N ATOM 961 CA ARG A 64 7.265 9.988 2.030 1.00 54.11 C ATOM 962 C ARG A 64 7.038 8.465 1.968 1.00 75.34 C ATOM 963 O ARG A 64 7.553 7.716 2.800 1.00 4.55 O ATOM 964 CB ARG A 64 5.980 10.666 2.582 1.00 3.03 C ATOM 965 CG ARG A 64 6.051 12.200 2.706 1.00 44.35 C ATOM 966 CD ARG A 64 4.724 12.788 3.223 1.00 12.02 C ATOM 967 NE ARG A 64 4.768 14.251 3.332 1.00 13.42 N ATOM 968 CZ ARG A 64 3.706 15.043 3.570 1.00 34.45 C ATOM 969 NH1 ARG A 64 2.483 14.532 3.733 1.00 52.03 N1+ ATOM 970 NH2 ARG A 64 3.871 16.356 3.650 1.00 4.03 N ATOM 0 H ARG A 64 6.899 11.140 0.301 1.00 32.53 H new ATOM 0 HA ARG A 64 8.101 10.206 2.694 1.00 54.11 H new ATOM 0 HB2 ARG A 64 5.144 10.408 1.932 1.00 3.03 H new ATOM 0 HB3 ARG A 64 5.761 10.248 3.564 1.00 3.03 H new ATOM 0 HG2 ARG A 64 6.860 12.474 3.383 1.00 44.35 H new ATOM 0 HG3 ARG A 64 6.288 12.634 1.735 1.00 44.35 H new ATOM 0 HD2 ARG A 64 3.915 12.500 2.551 1.00 12.02 H new ATOM 0 HD3 ARG A 64 4.495 12.360 4.199 1.00 12.02 H new ATOM 0 HE ARG A 64 5.675 14.703 3.218 1.00 13.42 H new ATOM 0 HH11 ARG A 64 2.340 13.524 3.678 1.00 52.03 H new ATOM 0 HH12 ARG A 64 1.692 15.150 3.913 1.00 52.03 H new ATOM 0 HH21 ARG A 64 4.799 16.762 3.531 1.00 4.03 H new ATOM 0 HH22 ARG A 64 3.070 16.961 3.830 1.00 4.03 H new ATOM 984 N LEU A 65 6.272 8.046 0.938 1.00 23.21 N ATOM 985 CA LEU A 65 5.830 6.652 0.713 1.00 72.34 C ATOM 986 C LEU A 65 7.036 5.690 0.691 1.00 54.43 C ATOM 987 O LEU A 65 7.035 4.644 1.362 1.00 25.32 O ATOM 988 CB LEU A 65 5.024 6.599 -0.632 1.00 22.14 C ATOM 989 CG LEU A 65 4.118 5.340 -0.909 1.00 24.14 C ATOM 990 CD1 LEU A 65 4.918 4.042 -1.198 1.00 70.21 C ATOM 991 CD2 LEU A 65 3.111 5.141 0.238 1.00 24.43 C ATOM 0 H LEU A 65 5.934 8.686 0.219 1.00 23.21 H new ATOM 0 HA LEU A 65 5.186 6.328 1.531 1.00 72.34 H new ATOM 0 HB2 LEU A 65 4.387 7.483 -0.673 1.00 22.14 H new ATOM 0 HB3 LEU A 65 5.738 6.682 -1.451 1.00 22.14 H new ATOM 0 HG LEU A 65 3.572 5.549 -1.829 1.00 24.14 H new ATOM 0 HD11 LEU A 65 4.225 3.220 -1.379 1.00 70.21 H new ATOM 0 HD12 LEU A 65 5.544 4.189 -2.078 1.00 70.21 H new ATOM 0 HD13 LEU A 65 5.547 3.804 -0.341 1.00 70.21 H new ATOM 0 HD21 LEU A 65 2.493 4.267 0.032 1.00 24.43 H new ATOM 0 HD22 LEU A 65 3.650 4.991 1.174 1.00 24.43 H new ATOM 0 HD23 LEU A 65 2.476 6.023 0.322 1.00 24.43 H new ATOM 1003 N THR A 66 8.058 6.093 -0.073 1.00 13.30 N ATOM 1004 CA THR A 66 9.255 5.289 -0.337 1.00 12.21 C ATOM 1005 C THR A 66 10.079 5.008 0.942 1.00 63.33 C ATOM 1006 O THR A 66 10.765 3.984 1.037 1.00 13.30 O ATOM 1007 CB THR A 66 10.131 6.012 -1.399 1.00 64.34 C ATOM 1008 OG1 THR A 66 10.505 7.316 -0.937 1.00 64.20 O ATOM 1009 CG2 THR A 66 9.407 6.124 -2.756 1.00 73.01 C ATOM 0 H THR A 66 8.076 7.003 -0.533 1.00 13.30 H new ATOM 0 HA THR A 66 8.929 4.320 -0.714 1.00 12.21 H new ATOM 0 HB THR A 66 11.028 5.410 -1.545 1.00 64.34 H new ATOM 0 HG1 THR A 66 9.844 7.635 -0.288 1.00 64.20 H new ATOM 0 HG21 THR A 66 10.052 6.635 -3.471 1.00 73.01 H new ATOM 0 HG22 THR A 66 9.173 5.126 -3.127 1.00 73.01 H new ATOM 0 HG23 THR A 66 8.484 6.690 -2.630 1.00 73.01 H new ATOM 1017 N GLY A 67 9.984 5.934 1.911 1.00 33.30 N ATOM 1018 CA GLY A 67 10.665 5.815 3.206 1.00 10.21 C ATOM 1019 C GLY A 67 10.228 4.614 4.032 1.00 3.13 C ATOM 1020 O GLY A 67 11.059 3.961 4.664 1.00 60.41 O ATOM 0 H GLY A 67 9.432 6.786 1.816 1.00 33.30 H new ATOM 0 HA2 GLY A 67 11.740 5.752 3.034 1.00 10.21 H new ATOM 0 HA3 GLY A 67 10.487 6.723 3.783 1.00 10.21 H new ATOM 1024 N GLN A 68 8.913 4.310 4.005 1.00 64.34 N ATOM 1025 CA GLN A 68 8.339 3.136 4.712 1.00 53.45 C ATOM 1026 C GLN A 68 8.925 1.830 4.145 1.00 62.14 C ATOM 1027 O GLN A 68 9.213 0.886 4.894 1.00 45.22 O ATOM 1028 CB GLN A 68 6.790 3.097 4.607 1.00 60.11 C ATOM 1029 CG GLN A 68 6.031 4.182 5.396 1.00 51.01 C ATOM 1030 CD GLN A 68 6.174 5.596 4.836 1.00 4.24 C ATOM 1031 OE1 GLN A 68 5.319 5.951 3.897 1.00 22.22 O flip ATOM 1032 NE2 GLN A 68 7.058 6.353 5.227 1.00 65.31 N flip ATOM 0 H GLN A 68 8.222 4.863 3.499 1.00 64.34 H new ATOM 0 HA GLN A 68 8.605 3.232 5.765 1.00 53.45 H new ATOM 0 HB2 GLN A 68 6.515 3.181 3.556 1.00 60.11 H new ATOM 0 HB3 GLN A 68 6.447 2.121 4.949 1.00 60.11 H new ATOM 0 HG2 GLN A 68 4.973 3.921 5.421 1.00 51.01 H new ATOM 0 HG3 GLN A 68 6.385 4.177 6.427 1.00 51.01 H new ATOM 0 HE21 GLN A 68 7.704 6.049 5.955 1.00 65.31 H new ATOM 0 HE22 GLN A 68 7.146 7.286 4.824 1.00 65.31 H new ATOM 1041 N LEU A 69 9.115 1.814 2.814 1.00 1.33 N ATOM 1042 CA LEU A 69 9.695 0.670 2.091 1.00 1.03 C ATOM 1043 C LEU A 69 11.168 0.473 2.457 1.00 4.23 C ATOM 1044 O LEU A 69 11.604 -0.662 2.603 1.00 74.44 O ATOM 1045 CB LEU A 69 9.521 0.856 0.568 1.00 24.03 C ATOM 1046 CG LEU A 69 8.053 0.744 0.077 1.00 51.33 C ATOM 1047 CD1 LEU A 69 7.912 1.246 -1.356 1.00 34.13 C ATOM 1048 CD2 LEU A 69 7.526 -0.704 0.219 1.00 45.31 C ATOM 0 H LEU A 69 8.870 2.597 2.208 1.00 1.33 H new ATOM 0 HA LEU A 69 9.161 -0.231 2.391 1.00 1.03 H new ATOM 0 HB2 LEU A 69 9.913 1.833 0.285 1.00 24.03 H new ATOM 0 HB3 LEU A 69 10.123 0.109 0.051 1.00 24.03 H new ATOM 0 HG LEU A 69 7.440 1.383 0.713 1.00 51.33 H new ATOM 0 HD11 LEU A 69 6.873 1.155 -1.673 1.00 34.13 H new ATOM 0 HD12 LEU A 69 8.217 2.291 -1.407 1.00 34.13 H new ATOM 0 HD13 LEU A 69 8.545 0.651 -2.014 1.00 34.13 H new ATOM 0 HD21 LEU A 69 6.495 -0.752 -0.133 1.00 45.31 H new ATOM 0 HD22 LEU A 69 8.144 -1.376 -0.376 1.00 45.31 H new ATOM 0 HD23 LEU A 69 7.567 -1.005 1.266 1.00 45.31 H new ATOM 1060 N HIS A 70 11.904 1.598 2.637 1.00 74.05 N ATOM 1061 CA HIS A 70 13.317 1.584 3.103 1.00 35.14 C ATOM 1062 C HIS A 70 13.455 0.825 4.437 1.00 54.13 C ATOM 1063 O HIS A 70 14.393 0.046 4.629 1.00 71.21 O ATOM 1064 CB HIS A 70 13.879 3.026 3.275 1.00 55.13 C ATOM 1065 CG HIS A 70 14.066 3.793 2.001 1.00 1.41 C ATOM 1066 ND1 HIS A 70 13.867 5.151 1.921 1.00 15.33 N ATOM 1067 CD2 HIS A 70 14.531 3.411 0.790 1.00 4.13 C ATOM 1068 CE1 HIS A 70 14.185 5.570 0.719 1.00 34.32 C ATOM 1069 NE2 HIS A 70 14.601 4.539 0.011 1.00 61.42 N ATOM 0 H HIS A 70 11.540 2.535 2.465 1.00 74.05 H new ATOM 0 HA HIS A 70 13.895 1.071 2.335 1.00 35.14 H new ATOM 0 HB2 HIS A 70 13.205 3.587 3.923 1.00 55.13 H new ATOM 0 HB3 HIS A 70 14.838 2.966 3.789 1.00 55.13 H new ATOM 0 HD2 HIS A 70 14.797 2.408 0.492 1.00 4.13 H new ATOM 0 HE1 HIS A 70 14.117 6.589 0.368 1.00 34.32 H new ATOM 0 HE2 HIS A 70 14.922 4.574 -0.957 1.00 61.42 H new ATOM 1078 N GLN A 71 12.469 1.047 5.323 1.00 51.42 N ATOM 1079 CA GLN A 71 12.412 0.412 6.654 1.00 45.22 C ATOM 1080 C GLN A 71 11.986 -1.068 6.547 1.00 10.23 C ATOM 1081 O GLN A 71 12.311 -1.877 7.416 1.00 1.43 O ATOM 1082 CB GLN A 71 11.449 1.198 7.576 1.00 34.14 C ATOM 1083 CG GLN A 71 11.777 2.696 7.666 1.00 42.30 C ATOM 1084 CD GLN A 71 10.904 3.434 8.669 1.00 63.32 C ATOM 1085 OE1 GLN A 71 9.829 3.931 8.323 1.00 55.01 O ATOM 1086 NE2 GLN A 71 11.339 3.498 9.922 1.00 73.24 N ATOM 0 H GLN A 71 11.686 1.674 5.137 1.00 51.42 H new ATOM 0 HA GLN A 71 13.411 0.436 7.090 1.00 45.22 H new ATOM 0 HB2 GLN A 71 10.429 1.078 7.210 1.00 34.14 H new ATOM 0 HB3 GLN A 71 11.482 0.766 8.576 1.00 34.14 H new ATOM 0 HG2 GLN A 71 12.824 2.817 7.945 1.00 42.30 H new ATOM 0 HG3 GLN A 71 11.654 3.149 6.682 1.00 42.30 H new ATOM 0 HE21 GLN A 71 12.233 3.076 10.174 1.00 73.24 H new ATOM 0 HE22 GLN A 71 10.779 3.969 10.633 1.00 73.24 H new ATOM 1095 N ALA A 72 11.255 -1.407 5.465 1.00 23.20 N ATOM 1096 CA ALA A 72 10.859 -2.800 5.146 1.00 10.14 C ATOM 1097 C ALA A 72 11.969 -3.539 4.360 1.00 11.15 C ATOM 1098 O ALA A 72 11.804 -4.709 3.993 1.00 32.53 O ATOM 1099 CB ALA A 72 9.533 -2.800 4.360 1.00 20.04 C ATOM 0 H ALA A 72 10.921 -0.724 4.785 1.00 23.20 H new ATOM 0 HA ALA A 72 10.714 -3.339 6.082 1.00 10.14 H new ATOM 0 HB1 ALA A 72 9.247 -3.826 4.129 1.00 20.04 H new ATOM 0 HB2 ALA A 72 8.753 -2.333 4.962 1.00 20.04 H new ATOM 0 HB3 ALA A 72 9.660 -2.241 3.433 1.00 20.04 H new ATOM 1105 N GLY A 73 13.094 -2.835 4.096 1.00 2.24 N ATOM 1106 CA GLY A 73 14.264 -3.422 3.423 1.00 61.24 C ATOM 1107 C GLY A 73 14.139 -3.437 1.902 1.00 11.31 C ATOM 1108 O GLY A 73 14.636 -4.354 1.244 1.00 43.42 O ATOM 0 H GLY A 73 13.211 -1.852 4.343 1.00 2.24 H new ATOM 0 HA2 GLY A 73 15.155 -2.860 3.702 1.00 61.24 H new ATOM 0 HA3 GLY A 73 14.406 -4.442 3.779 1.00 61.24 H new ATOM 1112 N TYR A 74 13.416 -2.445 1.352 1.00 21.33 N ATOM 1113 CA TYR A 74 13.251 -2.246 -0.105 1.00 62.10 C ATOM 1114 C TYR A 74 13.736 -0.839 -0.474 1.00 51.04 C ATOM 1115 O TYR A 74 13.305 0.146 0.143 1.00 43.51 O ATOM 1116 CB TYR A 74 11.763 -2.422 -0.528 1.00 12.33 C ATOM 1117 CG TYR A 74 11.132 -3.731 -0.040 1.00 53.31 C ATOM 1118 CD1 TYR A 74 11.682 -4.966 -0.391 1.00 12.54 C ATOM 1119 CD2 TYR A 74 10.001 -3.731 0.782 1.00 53.10 C ATOM 1120 CE1 TYR A 74 11.129 -6.146 0.067 1.00 52.55 C ATOM 1121 CE2 TYR A 74 9.445 -4.910 1.235 1.00 32.41 C ATOM 1122 CZ TYR A 74 10.012 -6.113 0.878 1.00 71.23 C ATOM 1123 OH TYR A 74 9.466 -7.294 1.339 1.00 34.40 O ATOM 0 H TYR A 74 12.923 -1.749 1.911 1.00 21.33 H new ATOM 0 HA TYR A 74 13.841 -2.995 -0.633 1.00 62.10 H new ATOM 0 HB2 TYR A 74 11.183 -1.584 -0.141 1.00 12.33 H new ATOM 0 HB3 TYR A 74 11.697 -2.381 -1.615 1.00 12.33 H new ATOM 0 HD1 TYR A 74 12.552 -4.999 -1.030 1.00 12.54 H new ATOM 0 HD2 TYR A 74 9.554 -2.790 1.068 1.00 53.10 H new ATOM 0 HE1 TYR A 74 11.570 -7.093 -0.209 1.00 52.55 H new ATOM 0 HE2 TYR A 74 8.569 -4.889 1.867 1.00 32.41 H new ATOM 0 HH TYR A 74 8.685 -7.097 1.898 1.00 34.40 H new ATOM 1133 N GLU A 75 14.629 -0.739 -1.465 1.00 30.25 N ATOM 1134 CA GLU A 75 15.081 0.556 -1.978 1.00 41.40 C ATOM 1135 C GLU A 75 14.003 1.135 -2.915 1.00 12.03 C ATOM 1136 O GLU A 75 13.542 0.463 -3.850 1.00 11.22 O ATOM 1137 CB GLU A 75 16.449 0.442 -2.697 1.00 4.53 C ATOM 1138 CG GLU A 75 16.519 -0.621 -3.802 1.00 64.50 C ATOM 1139 CD GLU A 75 17.875 -0.636 -4.506 1.00 52.24 C ATOM 1140 OE1 GLU A 75 18.008 -0.015 -5.576 1.00 24.20 O ATOM 1141 OE2 GLU A 75 18.826 -1.245 -3.974 1.00 40.51 O1- ATOM 0 H GLU A 75 15.053 -1.543 -1.928 1.00 30.25 H new ATOM 0 HA GLU A 75 15.227 1.234 -1.137 1.00 41.40 H new ATOM 0 HB2 GLU A 75 16.695 1.411 -3.131 1.00 4.53 H new ATOM 0 HB3 GLU A 75 17.215 0.222 -1.954 1.00 4.53 H new ATOM 0 HG2 GLU A 75 16.325 -1.603 -3.371 1.00 64.50 H new ATOM 0 HG3 GLU A 75 15.734 -0.433 -4.534 1.00 64.50 H new ATOM 1148 N ALA A 76 13.600 2.374 -2.625 1.00 70.33 N ATOM 1149 CA ALA A 76 12.543 3.090 -3.337 1.00 75.30 C ATOM 1150 C ALA A 76 12.844 4.584 -3.252 1.00 43.33 C ATOM 1151 O ALA A 76 13.089 5.102 -2.167 1.00 71.03 O ATOM 1152 CB ALA A 76 11.173 2.755 -2.716 1.00 20.55 C ATOM 0 H ALA A 76 14.012 2.920 -1.868 1.00 70.33 H new ATOM 0 HA ALA A 76 12.508 2.789 -4.384 1.00 75.30 H new ATOM 0 HB1 ALA A 76 10.390 3.292 -3.251 1.00 20.55 H new ATOM 0 HB2 ALA A 76 10.993 1.682 -2.789 1.00 20.55 H new ATOM 0 HB3 ALA A 76 11.166 3.053 -1.668 1.00 20.55 H new ATOM 1158 N GLN A 77 12.871 5.259 -4.396 1.00 34.23 N ATOM 1159 CA GLN A 77 13.087 6.713 -4.491 1.00 51.31 C ATOM 1160 C GLN A 77 11.928 7.324 -5.261 1.00 12.24 C ATOM 1161 O GLN A 77 11.129 6.603 -5.877 1.00 53.11 O ATOM 1162 CB GLN A 77 14.454 7.028 -5.174 1.00 13.23 C ATOM 1163 CG GLN A 77 15.684 6.440 -4.448 1.00 44.22 C ATOM 1164 CD GLN A 77 15.835 6.876 -2.981 1.00 14.22 C ATOM 1165 OE1 GLN A 77 16.292 6.098 -2.137 1.00 54.35 O ATOM 1166 NE2 GLN A 77 15.513 8.123 -2.671 1.00 65.53 N ATOM 0 H GLN A 77 12.742 4.811 -5.303 1.00 34.23 H new ATOM 0 HA GLN A 77 13.125 7.148 -3.492 1.00 51.31 H new ATOM 0 HB2 GLN A 77 14.433 6.645 -6.194 1.00 13.23 H new ATOM 0 HB3 GLN A 77 14.571 8.110 -5.242 1.00 13.23 H new ATOM 0 HG2 GLN A 77 15.625 5.352 -4.485 1.00 44.22 H new ATOM 0 HG3 GLN A 77 16.583 6.729 -4.993 1.00 44.22 H new ATOM 0 HE21 GLN A 77 15.137 8.746 -3.386 1.00 65.53 H new ATOM 0 HE22 GLN A 77 15.641 8.461 -1.717 1.00 65.53 H new ATOM 1175 N LEU A 78 11.804 8.651 -5.154 1.00 44.24 N ATOM 1176 CA LEU A 78 10.794 9.435 -5.878 1.00 21.22 C ATOM 1177 C LEU A 78 10.870 9.156 -7.399 1.00 43.43 C ATOM 1178 O LEU A 78 9.838 9.092 -8.058 1.00 41.43 O ATOM 1179 CB LEU A 78 10.950 10.958 -5.541 1.00 14.23 C ATOM 1180 CG LEU A 78 9.873 11.964 -6.131 1.00 15.05 C ATOM 1181 CD1 LEU A 78 10.232 12.479 -7.546 1.00 34.43 C ATOM 1182 CD2 LEU A 78 8.459 11.340 -6.125 1.00 45.24 C ATOM 0 H LEU A 78 12.407 9.218 -4.557 1.00 44.24 H new ATOM 0 HA LEU A 78 9.800 9.129 -5.551 1.00 21.22 H new ATOM 0 HB2 LEU A 78 10.946 11.062 -4.456 1.00 14.23 H new ATOM 0 HB3 LEU A 78 11.932 11.278 -5.888 1.00 14.23 H new ATOM 0 HG LEU A 78 9.879 12.830 -5.469 1.00 15.05 H new ATOM 0 HD11 LEU A 78 9.456 13.162 -7.892 1.00 34.43 H new ATOM 0 HD12 LEU A 78 11.187 13.003 -7.511 1.00 34.43 H new ATOM 0 HD13 LEU A 78 10.305 11.635 -8.232 1.00 34.43 H new ATOM 0 HD21 LEU A 78 7.745 12.054 -6.535 1.00 45.24 H new ATOM 0 HD22 LEU A 78 8.458 10.435 -6.733 1.00 45.24 H new ATOM 0 HD23 LEU A 78 8.176 11.090 -5.103 1.00 45.24 H new ATOM 1194 N SER A 79 12.095 8.954 -7.924 1.00 25.13 N ATOM 1195 CA SER A 79 12.319 8.607 -9.342 1.00 0.45 C ATOM 1196 C SER A 79 11.653 7.266 -9.719 1.00 13.22 C ATOM 1197 O SER A 79 11.177 7.109 -10.843 1.00 11.33 O ATOM 1198 CB SER A 79 13.834 8.566 -9.638 1.00 20.11 C ATOM 1199 OG SER A 79 14.519 7.801 -8.660 1.00 63.51 O ATOM 0 H SER A 79 12.954 9.026 -7.379 1.00 25.13 H new ATOM 0 HA SER A 79 11.854 9.379 -9.955 1.00 0.45 H new ATOM 0 HB2 SER A 79 14.004 8.138 -10.626 1.00 20.11 H new ATOM 0 HB3 SER A 79 14.233 9.580 -9.657 1.00 20.11 H new ATOM 0 HG SER A 79 15.477 7.787 -8.868 1.00 63.51 H new ATOM 1205 N ASP A 80 11.618 6.315 -8.757 1.00 1.33 N ATOM 1206 CA ASP A 80 10.928 5.019 -8.929 1.00 30.24 C ATOM 1207 C ASP A 80 9.410 5.237 -9.060 1.00 73.44 C ATOM 1208 O ASP A 80 8.818 4.860 -10.059 1.00 53.41 O ATOM 1209 CB ASP A 80 11.220 4.059 -7.741 1.00 53.05 C ATOM 1210 CG ASP A 80 12.691 3.639 -7.644 1.00 53.20 C ATOM 1211 OD1 ASP A 80 13.527 4.494 -7.274 1.00 52.33 O ATOM 1212 OD2 ASP A 80 13.020 2.468 -7.934 1.00 10.01 O1- ATOM 0 H ASP A 80 12.064 6.425 -7.846 1.00 1.33 H new ATOM 0 HA ASP A 80 11.308 4.559 -9.841 1.00 30.24 H new ATOM 0 HB2 ASP A 80 10.927 4.545 -6.810 1.00 53.05 H new ATOM 0 HB3 ASP A 80 10.601 3.167 -7.844 1.00 53.05 H new ATOM 1217 N LEU A 81 8.800 5.888 -8.044 1.00 74.15 N ATOM 1218 CA LEU A 81 7.328 6.116 -7.989 1.00 5.11 C ATOM 1219 C LEU A 81 6.828 7.000 -9.148 1.00 21.15 C ATOM 1220 O LEU A 81 5.736 6.783 -9.675 1.00 13.13 O ATOM 1221 CB LEU A 81 6.890 6.702 -6.596 1.00 54.12 C ATOM 1222 CG LEU A 81 6.155 5.697 -5.656 1.00 51.30 C ATOM 1223 CD1 LEU A 81 5.901 6.303 -4.275 1.00 0.24 C ATOM 1224 CD2 LEU A 81 4.836 5.193 -6.289 1.00 3.20 C ATOM 0 H LEU A 81 9.304 6.269 -7.243 1.00 74.15 H new ATOM 0 HA LEU A 81 6.855 5.141 -8.107 1.00 5.11 H new ATOM 0 HB2 LEU A 81 7.776 7.075 -6.082 1.00 54.12 H new ATOM 0 HB3 LEU A 81 6.237 7.558 -6.768 1.00 54.12 H new ATOM 0 HG LEU A 81 6.813 4.838 -5.525 1.00 51.30 H new ATOM 0 HD11 LEU A 81 5.387 5.575 -3.647 1.00 0.24 H new ATOM 0 HD12 LEU A 81 6.852 6.572 -3.815 1.00 0.24 H new ATOM 0 HD13 LEU A 81 5.282 7.195 -4.377 1.00 0.24 H new ATOM 0 HD21 LEU A 81 4.349 4.495 -5.608 1.00 3.20 H new ATOM 0 HD22 LEU A 81 4.175 6.039 -6.475 1.00 3.20 H new ATOM 0 HD23 LEU A 81 5.054 4.689 -7.231 1.00 3.20 H new ATOM 1236 N PHE A 82 7.662 7.965 -9.560 1.00 24.12 N ATOM 1237 CA PHE A 82 7.311 8.933 -10.623 1.00 60.00 C ATOM 1238 C PHE A 82 7.539 8.316 -12.026 1.00 71.45 C ATOM 1239 O PHE A 82 7.101 8.869 -13.034 1.00 4.01 O ATOM 1240 CB PHE A 82 8.113 10.250 -10.423 1.00 43.43 C ATOM 1241 CG PHE A 82 7.535 11.463 -11.158 1.00 12.01 C ATOM 1242 CD1 PHE A 82 6.279 11.975 -10.805 1.00 13.30 C ATOM 1243 CD2 PHE A 82 8.240 12.101 -12.179 1.00 61.11 C ATOM 1244 CE1 PHE A 82 5.752 13.078 -11.454 1.00 43.04 C ATOM 1245 CE2 PHE A 82 7.711 13.202 -12.825 1.00 71.25 C ATOM 1246 CZ PHE A 82 6.468 13.692 -12.461 1.00 71.24 C ATOM 0 H PHE A 82 8.595 8.101 -9.172 1.00 24.12 H new ATOM 0 HA PHE A 82 6.250 9.175 -10.554 1.00 60.00 H new ATOM 0 HB2 PHE A 82 8.159 10.475 -9.357 1.00 43.43 H new ATOM 0 HB3 PHE A 82 9.138 10.091 -10.759 1.00 43.43 H new ATOM 0 HD1 PHE A 82 5.714 11.502 -10.015 1.00 13.30 H new ATOM 0 HD2 PHE A 82 9.212 11.729 -12.468 1.00 61.11 H new ATOM 0 HE1 PHE A 82 4.781 13.458 -11.172 1.00 43.04 H new ATOM 0 HE2 PHE A 82 8.268 13.682 -13.616 1.00 71.25 H new ATOM 0 HZ PHE A 82 6.059 14.555 -12.965 1.00 71.24 H new ATOM 1256 N ASN A 83 8.236 7.163 -12.069 1.00 71.43 N ATOM 1257 CA ASN A 83 8.398 6.337 -13.295 1.00 50.35 C ATOM 1258 C ASN A 83 7.416 5.141 -13.270 1.00 43.32 C ATOM 1259 O ASN A 83 7.095 4.556 -14.312 1.00 2.43 O ATOM 1260 CB ASN A 83 9.863 5.833 -13.403 1.00 25.24 C ATOM 1261 CG ASN A 83 10.176 5.040 -14.682 1.00 54.41 C ATOM 1262 OD1 ASN A 83 9.604 5.282 -15.746 1.00 3.24 O ATOM 1263 ND2 ASN A 83 11.087 4.085 -14.589 1.00 11.23 N ATOM 0 H ASN A 83 8.707 6.772 -11.253 1.00 71.43 H new ATOM 0 HA ASN A 83 8.172 6.950 -14.167 1.00 50.35 H new ATOM 0 HB2 ASN A 83 10.533 6.691 -13.351 1.00 25.24 H new ATOM 0 HB3 ASN A 83 10.081 5.205 -12.539 1.00 25.24 H new ATOM 0 HD21 ASN A 83 11.330 3.530 -15.410 1.00 11.23 H new ATOM 0 HD22 ASN A 83 11.547 3.904 -13.697 1.00 11.23 H new ATOM 1270 N HIS A 84 6.942 4.789 -12.065 1.00 15.15 N ATOM 1271 CA HIS A 84 6.079 3.616 -11.828 1.00 42.10 C ATOM 1272 C HIS A 84 4.860 4.045 -10.989 1.00 13.12 C ATOM 1273 O HIS A 84 4.870 3.898 -9.758 1.00 54.15 O ATOM 1274 CB HIS A 84 6.876 2.488 -11.110 1.00 72.20 C ATOM 1275 CG HIS A 84 8.100 2.019 -11.849 1.00 43.14 C ATOM 1276 ND1 HIS A 84 8.056 1.086 -12.853 1.00 55.03 N ATOM 1277 CD2 HIS A 84 9.404 2.382 -11.745 1.00 43.43 C ATOM 1278 CE1 HIS A 84 9.268 0.890 -13.318 1.00 31.22 C ATOM 1279 NE2 HIS A 84 10.105 1.662 -12.668 1.00 32.13 N ATOM 0 H HIS A 84 7.148 5.316 -11.216 1.00 15.15 H new ATOM 0 HA HIS A 84 5.733 3.222 -12.784 1.00 42.10 H new ATOM 0 HB2 HIS A 84 7.177 2.844 -10.125 1.00 72.20 H new ATOM 0 HB3 HIS A 84 6.214 1.637 -10.953 1.00 72.20 H new ATOM 0 HD1 HIS A 84 7.213 0.618 -13.186 1.00 55.03 H new ATOM 0 HD2 HIS A 84 9.812 3.108 -11.057 1.00 43.43 H new ATOM 0 HE1 HIS A 84 9.533 0.203 -14.109 1.00 31.22 H new ATOM 1288 N PRO A 85 3.804 4.635 -11.634 1.00 12.11 N ATOM 1289 CA PRO A 85 2.618 5.138 -10.908 1.00 14.33 C ATOM 1290 C PRO A 85 1.655 4.012 -10.484 1.00 63.32 C ATOM 1291 O PRO A 85 0.846 4.213 -9.589 1.00 54.33 O ATOM 1292 CB PRO A 85 1.969 6.101 -11.922 1.00 72.15 C ATOM 1293 CG PRO A 85 2.320 5.524 -13.263 1.00 11.34 C ATOM 1294 CD PRO A 85 3.681 4.865 -13.104 1.00 63.43 C ATOM 0 HA PRO A 85 2.881 5.619 -9.966 1.00 14.33 H new ATOM 0 HB2 PRO A 85 0.889 6.155 -11.783 1.00 72.15 H new ATOM 0 HB3 PRO A 85 2.356 7.114 -11.812 1.00 72.15 H new ATOM 0 HG2 PRO A 85 1.572 4.798 -13.581 1.00 11.34 H new ATOM 0 HG3 PRO A 85 2.352 6.303 -14.025 1.00 11.34 H new ATOM 0 HD2 PRO A 85 3.738 3.929 -13.660 1.00 63.43 H new ATOM 0 HD3 PRO A 85 4.480 5.506 -13.476 1.00 63.43 H new ATOM 1302 N ARG A 86 1.751 2.840 -11.149 1.00 35.33 N ATOM 1303 CA ARG A 86 0.974 1.634 -10.803 1.00 52.33 C ATOM 1304 C ARG A 86 1.595 0.916 -9.602 1.00 60.22 C ATOM 1305 O ARG A 86 2.815 0.908 -9.444 1.00 45.42 O ATOM 1306 CB ARG A 86 0.855 0.677 -12.024 1.00 5.20 C ATOM 1307 CG ARG A 86 -0.369 0.942 -12.916 1.00 44.40 C ATOM 1308 CD ARG A 86 -0.296 2.244 -13.707 1.00 74.33 C ATOM 1309 NE ARG A 86 0.731 2.179 -14.754 1.00 11.24 N ATOM 1310 CZ ARG A 86 0.933 3.111 -15.693 1.00 15.32 C ATOM 1311 NH1 ARG A 86 0.192 4.214 -15.734 1.00 11.03 N1+ ATOM 1312 NH2 ARG A 86 1.882 2.931 -16.594 1.00 51.52 N ATOM 0 H ARG A 86 2.374 2.705 -11.945 1.00 35.33 H new ATOM 0 HA ARG A 86 -0.033 1.948 -10.527 1.00 52.33 H new ATOM 0 HB2 ARG A 86 1.757 0.765 -12.629 1.00 5.20 H new ATOM 0 HB3 ARG A 86 0.812 -0.351 -11.663 1.00 5.20 H new ATOM 0 HG2 ARG A 86 -0.483 0.112 -13.613 1.00 44.40 H new ATOM 0 HG3 ARG A 86 -1.263 0.959 -12.292 1.00 44.40 H new ATOM 0 HD2 ARG A 86 -1.266 2.451 -14.159 1.00 74.33 H new ATOM 0 HD3 ARG A 86 -0.076 3.070 -13.031 1.00 74.33 H new ATOM 0 HE ARG A 86 1.338 1.359 -14.767 1.00 11.24 H new ATOM 0 HH11 ARG A 86 -0.544 4.360 -15.043 1.00 11.03 H new ATOM 0 HH12 ARG A 86 0.359 4.914 -16.457 1.00 11.03 H new ATOM 0 HH21 ARG A 86 2.454 2.087 -16.571 1.00 51.52 H new ATOM 0 HH22 ARG A 86 2.043 3.636 -17.313 1.00 51.52 H new ATOM 1326 N LEU A 87 0.723 0.301 -8.786 1.00 52.23 N ATOM 1327 CA LEU A 87 1.095 -0.336 -7.513 1.00 35.35 C ATOM 1328 C LEU A 87 2.066 -1.497 -7.736 1.00 4.43 C ATOM 1329 O LEU A 87 3.206 -1.438 -7.285 1.00 70.10 O ATOM 1330 CB LEU A 87 -0.194 -0.812 -6.791 1.00 71.12 C ATOM 1331 CG LEU A 87 -0.114 -1.219 -5.268 1.00 12.14 C ATOM 1332 CD1 LEU A 87 -1.530 -1.428 -4.711 1.00 51.01 C ATOM 1333 CD2 LEU A 87 0.733 -2.488 -5.005 1.00 40.12 C ATOM 0 H LEU A 87 -0.273 0.232 -8.995 1.00 52.23 H new ATOM 0 HA LEU A 87 1.611 0.391 -6.886 1.00 35.35 H new ATOM 0 HB2 LEU A 87 -0.934 -0.016 -6.880 1.00 71.12 H new ATOM 0 HB3 LEU A 87 -0.581 -1.670 -7.341 1.00 71.12 H new ATOM 0 HG LEU A 87 0.388 -0.396 -4.758 1.00 12.14 H new ATOM 0 HD11 LEU A 87 -1.470 -1.709 -3.660 1.00 51.01 H new ATOM 0 HD12 LEU A 87 -2.099 -0.503 -4.808 1.00 51.01 H new ATOM 0 HD13 LEU A 87 -2.028 -2.220 -5.270 1.00 51.01 H new ATOM 0 HD21 LEU A 87 0.741 -2.705 -3.937 1.00 40.12 H new ATOM 0 HD22 LEU A 87 0.301 -3.332 -5.543 1.00 40.12 H new ATOM 0 HD23 LEU A 87 1.754 -2.322 -5.350 1.00 40.12 H new ATOM 1345 N ALA A 88 1.585 -2.554 -8.423 1.00 11.20 N ATOM 1346 CA ALA A 88 2.338 -3.821 -8.549 1.00 54.51 C ATOM 1347 C ALA A 88 3.507 -3.669 -9.537 1.00 72.31 C ATOM 1348 O ALA A 88 4.446 -4.459 -9.526 1.00 71.01 O ATOM 1349 CB ALA A 88 1.404 -4.970 -8.949 1.00 4.35 C ATOM 0 H ALA A 88 0.682 -2.556 -8.898 1.00 11.20 H new ATOM 0 HA ALA A 88 2.764 -4.066 -7.576 1.00 54.51 H new ATOM 0 HB1 ALA A 88 1.978 -5.892 -9.036 1.00 4.35 H new ATOM 0 HB2 ALA A 88 0.633 -5.093 -8.189 1.00 4.35 H new ATOM 0 HB3 ALA A 88 0.936 -4.742 -9.907 1.00 4.35 H new ATOM 1355 N ASP A 89 3.411 -2.628 -10.381 1.00 21.05 N ATOM 1356 CA ASP A 89 4.473 -2.216 -11.311 1.00 73.42 C ATOM 1357 C ASP A 89 5.649 -1.587 -10.541 1.00 74.44 C ATOM 1358 O ASP A 89 6.826 -1.836 -10.836 1.00 30.21 O ATOM 1359 CB ASP A 89 3.867 -1.237 -12.340 1.00 52.41 C ATOM 1360 CG ASP A 89 4.892 -0.644 -13.311 1.00 34.03 C ATOM 1361 OD1 ASP A 89 5.185 0.564 -13.219 1.00 34.35 O ATOM 1362 OD2 ASP A 89 5.412 -1.387 -14.164 1.00 52.34 O1- ATOM 0 H ASP A 89 2.579 -2.040 -10.436 1.00 21.05 H new ATOM 0 HA ASP A 89 4.872 -3.082 -11.840 1.00 73.42 H new ATOM 0 HB2 ASP A 89 3.098 -1.756 -12.912 1.00 52.41 H new ATOM 0 HB3 ASP A 89 3.374 -0.424 -11.807 1.00 52.41 H new ATOM 1367 N PHE A 90 5.288 -0.785 -9.528 1.00 40.31 N ATOM 1368 CA PHE A 90 6.240 -0.170 -8.594 1.00 64.41 C ATOM 1369 C PHE A 90 6.785 -1.227 -7.612 1.00 55.44 C ATOM 1370 O PHE A 90 7.956 -1.185 -7.241 1.00 71.35 O ATOM 1371 CB PHE A 90 5.559 1.003 -7.840 1.00 13.53 C ATOM 1372 CG PHE A 90 6.394 1.618 -6.724 1.00 70.33 C ATOM 1373 CD1 PHE A 90 7.636 2.204 -6.990 1.00 34.25 C ATOM 1374 CD2 PHE A 90 5.943 1.600 -5.404 1.00 61.20 C ATOM 1375 CE1 PHE A 90 8.390 2.749 -5.970 1.00 71.14 C ATOM 1376 CE2 PHE A 90 6.697 2.150 -4.395 1.00 55.13 C ATOM 1377 CZ PHE A 90 7.923 2.719 -4.674 1.00 2.52 C ATOM 0 H PHE A 90 4.316 -0.543 -9.333 1.00 40.31 H new ATOM 0 HA PHE A 90 7.085 0.231 -9.154 1.00 64.41 H new ATOM 0 HB2 PHE A 90 5.310 1.783 -8.560 1.00 13.53 H new ATOM 0 HB3 PHE A 90 4.619 0.647 -7.417 1.00 13.53 H new ATOM 0 HD1 PHE A 90 8.009 2.230 -8.003 1.00 34.25 H new ATOM 0 HD2 PHE A 90 4.990 1.148 -5.172 1.00 61.20 H new ATOM 0 HE1 PHE A 90 9.347 3.199 -6.188 1.00 71.14 H new ATOM 0 HE2 PHE A 90 6.329 2.137 -3.380 1.00 55.13 H new ATOM 0 HZ PHE A 90 8.516 3.141 -3.876 1.00 2.52 H new ATOM 1387 N ALA A 91 5.931 -2.185 -7.215 1.00 44.42 N ATOM 1388 CA ALA A 91 6.318 -3.262 -6.287 1.00 12.33 C ATOM 1389 C ALA A 91 7.330 -4.213 -6.952 1.00 0.10 C ATOM 1390 O ALA A 91 8.247 -4.725 -6.298 1.00 73.13 O ATOM 1391 CB ALA A 91 5.071 -4.021 -5.810 1.00 43.22 C ATOM 0 H ALA A 91 4.961 -2.236 -7.525 1.00 44.42 H new ATOM 0 HA ALA A 91 6.802 -2.820 -5.416 1.00 12.33 H new ATOM 0 HB1 ALA A 91 5.368 -4.815 -5.125 1.00 43.22 H new ATOM 0 HB2 ALA A 91 4.399 -3.332 -5.298 1.00 43.22 H new ATOM 0 HB3 ALA A 91 4.559 -4.456 -6.669 1.00 43.22 H new ATOM 1397 N ALA A 92 7.168 -4.400 -8.276 1.00 44.44 N ATOM 1398 CA ALA A 92 8.014 -5.298 -9.083 1.00 0.22 C ATOM 1399 C ALA A 92 9.410 -4.708 -9.367 1.00 24.23 C ATOM 1400 O ALA A 92 10.323 -5.450 -9.752 1.00 22.24 O ATOM 1401 CB ALA A 92 7.300 -5.652 -10.393 1.00 12.21 C ATOM 0 H ALA A 92 6.443 -3.930 -8.818 1.00 44.44 H new ATOM 0 HA ALA A 92 8.174 -6.204 -8.498 1.00 0.22 H new ATOM 0 HB1 ALA A 92 7.931 -6.316 -10.984 1.00 12.21 H new ATOM 0 HB2 ALA A 92 6.357 -6.151 -10.170 1.00 12.21 H new ATOM 0 HB3 ALA A 92 7.103 -4.741 -10.958 1.00 12.21 H new ATOM 1407 N THR A 93 9.579 -3.379 -9.199 1.00 0.21 N ATOM 1408 CA THR A 93 10.887 -2.710 -9.416 1.00 51.10 C ATOM 1409 C THR A 93 11.647 -2.520 -8.084 1.00 21.53 C ATOM 1410 O THR A 93 12.792 -2.048 -8.083 1.00 35.52 O ATOM 1411 CB THR A 93 10.726 -1.332 -10.163 1.00 63.43 C ATOM 1412 OG1 THR A 93 12.012 -0.841 -10.597 1.00 62.22 O ATOM 1413 CG2 THR A 93 10.056 -0.255 -9.295 1.00 1.34 C ATOM 0 H THR A 93 8.831 -2.747 -8.915 1.00 0.21 H new ATOM 0 HA THR A 93 11.476 -3.366 -10.057 1.00 51.10 H new ATOM 0 HB THR A 93 10.080 -1.525 -11.019 1.00 63.43 H new ATOM 0 HG1 THR A 93 12.706 -1.149 -9.977 1.00 62.22 H new ATOM 0 HG21 THR A 93 9.973 0.671 -9.864 1.00 1.34 H new ATOM 0 HG22 THR A 93 9.062 -0.591 -9.001 1.00 1.34 H new ATOM 0 HG23 THR A 93 10.658 -0.080 -8.403 1.00 1.34 H new ATOM 1421 N LEU A 94 11.011 -2.895 -6.952 1.00 22.25 N ATOM 1422 CA LEU A 94 11.641 -2.788 -5.619 1.00 5.30 C ATOM 1423 C LEU A 94 12.689 -3.897 -5.426 1.00 63.41 C ATOM 1424 O LEU A 94 12.358 -5.086 -5.482 1.00 51.23 O ATOM 1425 CB LEU A 94 10.578 -2.865 -4.487 1.00 35.43 C ATOM 1426 CG LEU A 94 9.519 -1.726 -4.466 1.00 1.41 C ATOM 1427 CD1 LEU A 94 8.545 -1.888 -3.286 1.00 10.34 C ATOM 1428 CD2 LEU A 94 10.186 -0.335 -4.457 1.00 72.11 C ATOM 0 H LEU A 94 10.064 -3.274 -6.936 1.00 22.25 H new ATOM 0 HA LEU A 94 12.134 -1.818 -5.564 1.00 5.30 H new ATOM 0 HB2 LEU A 94 10.056 -3.818 -4.571 1.00 35.43 H new ATOM 0 HB3 LEU A 94 11.097 -2.869 -3.528 1.00 35.43 H new ATOM 0 HG LEU A 94 8.938 -1.804 -5.385 1.00 1.41 H new ATOM 0 HD11 LEU A 94 7.818 -1.076 -3.300 1.00 10.34 H new ATOM 0 HD12 LEU A 94 8.025 -2.842 -3.372 1.00 10.34 H new ATOM 0 HD13 LEU A 94 9.101 -1.861 -2.349 1.00 10.34 H new ATOM 0 HD21 LEU A 94 9.417 0.437 -4.442 1.00 72.11 H new ATOM 0 HD22 LEU A 94 10.814 -0.238 -3.571 1.00 72.11 H new ATOM 0 HD23 LEU A 94 10.799 -0.220 -5.351 1.00 72.11 H new ATOM 1440 N ARG A 95 13.944 -3.494 -5.197 1.00 33.33 N ATOM 1441 CA ARG A 95 15.054 -4.418 -4.893 1.00 42.55 C ATOM 1442 C ARG A 95 15.333 -4.374 -3.378 1.00 0.13 C ATOM 1443 O ARG A 95 14.994 -3.391 -2.716 1.00 74.40 O ATOM 1444 CB ARG A 95 16.308 -4.015 -5.725 1.00 11.44 C ATOM 1445 CG ARG A 95 17.500 -4.996 -5.642 1.00 3.42 C ATOM 1446 CD ARG A 95 18.683 -4.583 -6.537 1.00 31.42 C ATOM 1447 NE ARG A 95 19.285 -3.312 -6.115 1.00 14.40 N ATOM 1448 CZ ARG A 95 20.129 -2.571 -6.853 1.00 34.01 C ATOM 1449 NH1 ARG A 95 20.494 -2.952 -8.078 1.00 45.31 N1+ ATOM 1450 NH2 ARG A 95 20.614 -1.447 -6.350 1.00 30.53 N ATOM 0 H ARG A 95 14.224 -2.514 -5.216 1.00 33.33 H new ATOM 0 HA ARG A 95 14.792 -5.440 -5.165 1.00 42.55 H new ATOM 0 HB2 ARG A 95 16.013 -3.915 -6.770 1.00 11.44 H new ATOM 0 HB3 ARG A 95 16.644 -3.033 -5.393 1.00 11.44 H new ATOM 0 HG2 ARG A 95 17.839 -5.060 -4.608 1.00 3.42 H new ATOM 0 HG3 ARG A 95 17.164 -5.992 -5.930 1.00 3.42 H new ATOM 0 HD2 ARG A 95 19.441 -5.366 -6.517 1.00 31.42 H new ATOM 0 HD3 ARG A 95 18.342 -4.496 -7.569 1.00 31.42 H new ATOM 0 HE ARG A 95 19.043 -2.964 -5.187 1.00 14.40 H new ATOM 0 HH11 ARG A 95 20.131 -3.820 -8.471 1.00 45.31 H new ATOM 0 HH12 ARG A 95 21.136 -2.375 -8.622 1.00 45.31 H new ATOM 0 HH21 ARG A 95 20.346 -1.151 -5.411 1.00 30.53 H new ATOM 0 HH22 ARG A 95 21.255 -0.877 -6.901 1.00 30.53 H new ATOM 1464 N LYS A 96 15.938 -5.437 -2.834 1.00 73.11 N ATOM 1465 CA LYS A 96 16.214 -5.549 -1.395 1.00 72.24 C ATOM 1466 C LYS A 96 17.449 -4.715 -1.005 1.00 33.53 C ATOM 1467 O LYS A 96 18.533 -4.872 -1.588 1.00 35.13 O ATOM 1468 CB LYS A 96 16.408 -7.036 -1.009 1.00 3.24 C ATOM 1469 CG LYS A 96 15.149 -7.908 -1.226 1.00 43.30 C ATOM 1470 CD LYS A 96 15.395 -9.402 -0.899 1.00 3.25 C ATOM 1471 CE LYS A 96 14.143 -10.266 -1.104 1.00 62.43 C ATOM 1472 NZ LYS A 96 14.418 -11.713 -0.867 1.00 22.24 N1+ ATOM 0 H LYS A 96 16.250 -6.242 -3.377 1.00 73.11 H new ATOM 0 HA LYS A 96 15.360 -5.153 -0.844 1.00 72.24 H new ATOM 0 HB2 LYS A 96 17.230 -7.449 -1.594 1.00 3.24 H new ATOM 0 HB3 LYS A 96 16.702 -7.094 0.039 1.00 3.24 H new ATOM 0 HG2 LYS A 96 14.339 -7.532 -0.601 1.00 43.30 H new ATOM 0 HG3 LYS A 96 14.822 -7.816 -2.262 1.00 43.30 H new ATOM 0 HD2 LYS A 96 16.200 -9.780 -1.529 1.00 3.25 H new ATOM 0 HD3 LYS A 96 15.730 -9.493 0.134 1.00 3.25 H new ATOM 0 HE2 LYS A 96 13.357 -9.931 -0.428 1.00 62.43 H new ATOM 0 HE3 LYS A 96 13.770 -10.129 -2.119 1.00 62.43 H new ATOM 0 HZ1 LYS A 96 13.547 -12.261 -1.016 1.00 22.24 H new ATOM 0 HZ2 LYS A 96 15.150 -12.040 -1.529 1.00 22.24 H new ATOM 0 HZ3 LYS A 96 14.749 -11.848 0.110 1.00 22.24 H new ATOM 1486 N THR A 97 17.248 -3.833 -0.017 1.00 64.33 N ATOM 1487 CA THR A 97 18.295 -2.984 0.564 1.00 24.42 C ATOM 1488 C THR A 97 19.016 -3.746 1.682 1.00 43.32 C ATOM 1489 O THR A 97 18.379 -4.500 2.434 1.00 4.33 O ATOM 1490 CB THR A 97 17.668 -1.675 1.159 1.00 24.15 C ATOM 1491 OG1 THR A 97 16.913 -1.029 0.151 1.00 55.25 O ATOM 1492 CG2 THR A 97 18.718 -0.682 1.687 1.00 60.14 C ATOM 0 H THR A 97 16.333 -3.687 0.409 1.00 64.33 H new ATOM 0 HA THR A 97 19.003 -2.719 -0.221 1.00 24.42 H new ATOM 0 HB THR A 97 17.049 -1.977 2.004 1.00 24.15 H new ATOM 0 HG1 THR A 97 16.516 -0.210 0.514 1.00 55.25 H new ATOM 0 HG21 THR A 97 18.217 0.201 2.084 1.00 60.14 H new ATOM 0 HG22 THR A 97 19.301 -1.155 2.477 1.00 60.14 H new ATOM 0 HG23 THR A 97 19.381 -0.387 0.874 1.00 60.14 H new