USER MOD reduce.3.24.130724 H: found=0, std=0, add=567, rem=0, adj=11 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 83 ASN : amide:sc= 0 X(o=-1.6,f=-1.9) USER MOD Set 1.2: A 84 HIS : no HD1:sc= -1.61! C(o=-1.6!,f=-3.1!) USER MOD Set 2.1: A 68 GLN : amide:sc= -0.377 K(o=-0.38,f=-2.2) USER MOD Set 2.2: A 71 GLN : amide:sc= 0 K(o=-0.38,f=-1) USER MOD Set 3.1: A 47 THR OG1 : rot -18:sc= 0.932 USER MOD Set 3.2: A 50 THR OG1 : rot -140:sc= 1.54 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.657 X(o=-0.66,f=-0.32) USER MOD Single : A 38 GLN : amide:sc= -4.22! K(o=-4.2!,f=-2.4) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 SER OG : rot -9:sc= 0.363 USER MOD Single : A 43 THR OG1 : rot -129:sc= -1.35 USER MOD Single : A 45 ASN : amide:sc=-0.00271 K(o=-0.0027,f=-3.7!) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 55 GLN : amide:sc= -0.266 X(o=-0.27,f=-0.036) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 64:sc= 1.24 USER MOD Single : A 66 THR OG1 : rot -81:sc= 0.221 USER MOD Single : A 70 HIS : no HD1:sc= -0.16 K(o=-0.16,f=-7.9!) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 GLN : amide:sc= -0.11 X(o=-0.11,f=-0.45) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD Single : A 93 THR OG1 : rot 9:sc= 0.342 USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 97 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 353 N LEU A 24 -7.381 -6.496 -7.111 1.00 70.13 N ATOM 354 CA LEU A 24 -6.589 -6.377 -5.865 1.00 15.42 C ATOM 355 C LEU A 24 -5.165 -6.969 -6.029 1.00 54.23 C ATOM 356 O LEU A 24 -4.996 -7.993 -6.711 1.00 53.50 O ATOM 357 CB LEU A 24 -7.318 -7.040 -4.654 1.00 23.13 C ATOM 358 CG LEU A 24 -8.415 -6.168 -3.955 1.00 54.24 C ATOM 359 CD1 LEU A 24 -9.638 -5.944 -4.862 1.00 23.24 C ATOM 360 CD2 LEU A 24 -8.806 -6.756 -2.577 1.00 25.41 C ATOM 0 HA LEU A 24 -6.489 -5.311 -5.659 1.00 15.42 H new ATOM 0 HB2 LEU A 24 -7.781 -7.966 -4.996 1.00 23.13 H new ATOM 0 HB3 LEU A 24 -6.570 -7.313 -3.910 1.00 23.13 H new ATOM 0 HG LEU A 24 -7.984 -5.184 -3.774 1.00 54.24 H new ATOM 0 HD11 LEU A 24 -10.374 -5.334 -4.337 1.00 23.24 H new ATOM 0 HD12 LEU A 24 -9.327 -5.433 -5.773 1.00 23.24 H new ATOM 0 HD13 LEU A 24 -10.081 -6.906 -5.119 1.00 23.24 H new ATOM 0 HD21 LEU A 24 -9.569 -6.128 -2.117 1.00 25.41 H new ATOM 0 HD22 LEU A 24 -9.197 -7.765 -2.710 1.00 25.41 H new ATOM 0 HD23 LEU A 24 -7.927 -6.789 -1.933 1.00 25.41 H new ATOM 372 N PRO A 25 -4.121 -6.308 -5.428 1.00 3.20 N ATOM 373 CA PRO A 25 -2.721 -6.780 -5.502 1.00 15.23 C ATOM 374 C PRO A 25 -2.575 -8.179 -4.860 1.00 10.44 C ATOM 375 O PRO A 25 -2.873 -8.368 -3.674 1.00 65.24 O ATOM 376 CB PRO A 25 -1.930 -5.694 -4.724 1.00 54.21 C ATOM 377 CG PRO A 25 -2.831 -4.496 -4.713 1.00 73.12 C ATOM 378 CD PRO A 25 -4.224 -5.057 -4.624 1.00 44.30 C ATOM 0 HA PRO A 25 -2.359 -6.900 -6.523 1.00 15.23 H new ATOM 0 HB2 PRO A 25 -1.698 -6.023 -3.711 1.00 54.21 H new ATOM 0 HB3 PRO A 25 -0.981 -5.471 -5.212 1.00 54.21 H new ATOM 0 HG2 PRO A 25 -2.613 -3.846 -3.866 1.00 73.12 H new ATOM 0 HG3 PRO A 25 -2.703 -3.898 -5.615 1.00 73.12 H new ATOM 0 HD2 PRO A 25 -4.514 -5.260 -3.593 1.00 44.30 H new ATOM 0 HD3 PRO A 25 -4.965 -4.371 -5.035 1.00 44.30 H new ATOM 386 N GLN A 26 -2.097 -9.145 -5.654 1.00 23.25 N ATOM 387 CA GLN A 26 -2.144 -10.578 -5.304 1.00 65.11 C ATOM 388 C GLN A 26 -0.721 -11.144 -5.274 1.00 1.14 C ATOM 389 O GLN A 26 -0.388 -12.147 -5.924 1.00 24.32 O ATOM 390 CB GLN A 26 -3.068 -11.321 -6.312 1.00 40.32 C ATOM 391 CG GLN A 26 -2.769 -11.038 -7.805 1.00 4.01 C ATOM 392 CD GLN A 26 -3.703 -11.781 -8.765 1.00 1.43 C ATOM 393 OE1 GLN A 26 -4.197 -12.864 -8.458 1.00 43.54 O ATOM 394 NE2 GLN A 26 -3.932 -11.225 -9.942 1.00 74.32 N ATOM 0 H GLN A 26 -1.665 -8.959 -6.559 1.00 23.25 H new ATOM 0 HA GLN A 26 -2.566 -10.721 -4.309 1.00 65.11 H new ATOM 0 HB2 GLN A 26 -2.983 -12.394 -6.137 1.00 40.32 H new ATOM 0 HB3 GLN A 26 -4.102 -11.045 -6.105 1.00 40.32 H new ATOM 0 HG2 GLN A 26 -2.851 -9.966 -7.987 1.00 4.01 H new ATOM 0 HG3 GLN A 26 -1.739 -11.320 -8.021 1.00 4.01 H new ATOM 0 HE21 GLN A 26 -3.510 -10.325 -10.172 1.00 74.32 H new ATOM 0 HE22 GLN A 26 -4.531 -11.696 -10.620 1.00 74.32 H new ATOM 403 N GLY A 27 0.105 -10.475 -4.475 1.00 31.41 N ATOM 404 CA GLY A 27 1.510 -10.819 -4.313 1.00 21.34 C ATOM 405 C GLY A 27 2.050 -10.243 -3.027 1.00 51.41 C ATOM 406 O GLY A 27 1.477 -9.284 -2.496 1.00 3.13 O ATOM 0 H GLY A 27 -0.187 -9.672 -3.918 1.00 31.41 H new ATOM 0 HA2 GLY A 27 1.627 -11.903 -4.311 1.00 21.34 H new ATOM 0 HA3 GLY A 27 2.084 -10.438 -5.158 1.00 21.34 H new ATOM 410 N ASP A 28 3.166 -10.815 -2.553 1.00 13.12 N ATOM 411 CA ASP A 28 3.792 -10.456 -1.277 1.00 41.31 C ATOM 412 C ASP A 28 4.181 -8.967 -1.236 1.00 24.25 C ATOM 413 O ASP A 28 3.835 -8.240 -0.298 1.00 13.01 O ATOM 414 CB ASP A 28 5.038 -11.343 -1.057 1.00 22.33 C ATOM 415 CG ASP A 28 5.762 -11.057 0.274 1.00 52.42 C ATOM 416 OD1 ASP A 28 6.754 -10.289 0.286 1.00 1.20 O ATOM 417 OD2 ASP A 28 5.346 -11.602 1.314 1.00 45.23 O1- ATOM 0 H ASP A 28 3.665 -11.550 -3.054 1.00 13.12 H new ATOM 0 HA ASP A 28 3.071 -10.625 -0.477 1.00 41.31 H new ATOM 0 HB2 ASP A 28 4.739 -12.391 -1.082 1.00 22.33 H new ATOM 0 HB3 ASP A 28 5.734 -11.191 -1.882 1.00 22.33 H new ATOM 422 N ILE A 29 4.909 -8.537 -2.267 1.00 45.12 N ATOM 423 CA ILE A 29 5.406 -7.164 -2.388 1.00 72.23 C ATOM 424 C ILE A 29 4.252 -6.199 -2.716 1.00 33.44 C ATOM 425 O ILE A 29 4.156 -5.131 -2.114 1.00 40.41 O ATOM 426 CB ILE A 29 6.544 -7.073 -3.473 1.00 73.14 C ATOM 427 CG1 ILE A 29 7.715 -8.050 -3.127 1.00 61.55 C ATOM 428 CG2 ILE A 29 7.064 -5.628 -3.656 1.00 44.52 C ATOM 429 CD1 ILE A 29 8.401 -7.814 -1.780 1.00 22.02 C ATOM 0 H ILE A 29 5.173 -9.136 -3.049 1.00 45.12 H new ATOM 0 HA ILE A 29 5.834 -6.869 -1.430 1.00 72.23 H new ATOM 0 HB ILE A 29 6.108 -7.376 -4.425 1.00 73.14 H new ATOM 0 HG12 ILE A 29 7.330 -9.070 -3.144 1.00 61.55 H new ATOM 0 HG13 ILE A 29 8.466 -7.980 -3.914 1.00 61.55 H new ATOM 0 HG21 ILE A 29 7.847 -5.616 -4.414 1.00 44.52 H new ATOM 0 HG22 ILE A 29 6.244 -4.983 -3.972 1.00 44.52 H new ATOM 0 HG23 ILE A 29 7.468 -5.264 -2.711 1.00 44.52 H new ATOM 0 HD11 ILE A 29 9.196 -8.547 -1.643 1.00 22.02 H new ATOM 0 HD12 ILE A 29 8.825 -6.810 -1.759 1.00 22.02 H new ATOM 0 HD13 ILE A 29 7.671 -7.917 -0.977 1.00 22.02 H new ATOM 441 N GLU A 30 3.347 -6.618 -3.623 1.00 34.21 N ATOM 442 CA GLU A 30 2.266 -5.755 -4.131 1.00 13.43 C ATOM 443 C GLU A 30 1.263 -5.377 -3.015 1.00 61.33 C ATOM 444 O GLU A 30 0.767 -4.248 -2.988 1.00 22.24 O ATOM 445 CB GLU A 30 1.534 -6.437 -5.325 1.00 74.55 C ATOM 446 CG GLU A 30 2.361 -6.579 -6.630 1.00 75.30 C ATOM 447 CD GLU A 30 3.532 -7.572 -6.510 1.00 21.25 C ATOM 448 OE1 GLU A 30 3.274 -8.797 -6.519 1.00 53.31 O ATOM 449 OE2 GLU A 30 4.696 -7.150 -6.410 1.00 11.23 O1- ATOM 0 H GLU A 30 3.346 -7.557 -4.020 1.00 34.21 H new ATOM 0 HA GLU A 30 2.722 -4.831 -4.486 1.00 13.43 H new ATOM 0 HB2 GLU A 30 1.213 -7.430 -5.011 1.00 74.55 H new ATOM 0 HB3 GLU A 30 0.633 -5.866 -5.548 1.00 74.55 H new ATOM 0 HG2 GLU A 30 1.702 -6.903 -7.435 1.00 75.30 H new ATOM 0 HG3 GLU A 30 2.752 -5.601 -6.911 1.00 75.30 H new ATOM 456 N LYS A 31 0.979 -6.321 -2.092 1.00 42.42 N ATOM 457 CA LYS A 31 0.038 -6.077 -0.970 1.00 20.43 C ATOM 458 C LYS A 31 0.663 -5.112 0.070 1.00 72.31 C ATOM 459 O LYS A 31 -0.053 -4.371 0.740 1.00 64.23 O ATOM 460 CB LYS A 31 -0.380 -7.408 -0.282 1.00 51.54 C ATOM 461 CG LYS A 31 0.770 -8.109 0.470 1.00 73.43 C ATOM 462 CD LYS A 31 0.360 -9.418 1.173 1.00 15.44 C ATOM 463 CE LYS A 31 1.561 -10.105 1.848 1.00 1.21 C ATOM 464 NZ LYS A 31 1.175 -11.396 2.469 1.00 24.03 N1+ ATOM 0 H LYS A 31 1.385 -7.257 -2.099 1.00 42.42 H new ATOM 0 HA LYS A 31 -0.857 -5.614 -1.386 1.00 20.43 H new ATOM 0 HB2 LYS A 31 -1.189 -7.205 0.419 1.00 51.54 H new ATOM 0 HB3 LYS A 31 -0.775 -8.088 -1.037 1.00 51.54 H new ATOM 0 HG2 LYS A 31 1.572 -8.325 -0.236 1.00 73.43 H new ATOM 0 HG3 LYS A 31 1.175 -7.422 1.213 1.00 73.43 H new ATOM 0 HD2 LYS A 31 -0.404 -9.205 1.920 1.00 15.44 H new ATOM 0 HD3 LYS A 31 -0.086 -10.097 0.446 1.00 15.44 H new ATOM 0 HE2 LYS A 31 2.345 -10.276 1.110 1.00 1.21 H new ATOM 0 HE3 LYS A 31 1.978 -9.445 2.609 1.00 1.21 H new ATOM 0 HZ1 LYS A 31 2.009 -11.830 2.914 1.00 24.03 H new ATOM 0 HZ2 LYS A 31 0.445 -11.230 3.191 1.00 24.03 H new ATOM 0 HZ3 LYS A 31 0.801 -12.034 1.738 1.00 24.03 H new ATOM 478 N GLN A 32 2.012 -5.148 0.185 1.00 51.34 N ATOM 479 CA GLN A 32 2.785 -4.285 1.104 1.00 62.33 C ATOM 480 C GLN A 32 2.774 -2.838 0.599 1.00 21.14 C ATOM 481 O GLN A 32 2.498 -1.904 1.363 1.00 14.51 O ATOM 482 CB GLN A 32 4.239 -4.812 1.213 1.00 61.30 C ATOM 483 CG GLN A 32 5.201 -3.971 2.096 1.00 31.30 C ATOM 484 CD GLN A 32 4.823 -3.932 3.582 1.00 61.40 C ATOM 485 OE1 GLN A 32 4.248 -4.880 4.124 1.00 73.41 O ATOM 486 NE2 GLN A 32 5.150 -2.842 4.255 1.00 35.14 N ATOM 0 H GLN A 32 2.596 -5.781 -0.361 1.00 51.34 H new ATOM 0 HA GLN A 32 2.327 -4.308 2.093 1.00 62.33 H new ATOM 0 HB2 GLN A 32 4.208 -5.827 1.608 1.00 61.30 H new ATOM 0 HB3 GLN A 32 4.659 -4.874 0.209 1.00 61.30 H new ATOM 0 HG2 GLN A 32 6.209 -4.374 2.000 1.00 31.30 H new ATOM 0 HG3 GLN A 32 5.228 -2.951 1.713 1.00 31.30 H new ATOM 0 HE21 GLN A 32 5.625 -2.074 3.781 1.00 35.14 H new ATOM 0 HE22 GLN A 32 4.927 -2.770 5.248 1.00 35.14 H new ATOM 495 N VAL A 33 3.074 -2.682 -0.703 1.00 55.22 N ATOM 496 CA VAL A 33 3.020 -1.384 -1.393 1.00 63.40 C ATOM 497 C VAL A 33 1.583 -0.823 -1.321 1.00 62.45 C ATOM 498 O VAL A 33 1.390 0.360 -1.041 1.00 21.44 O ATOM 499 CB VAL A 33 3.501 -1.511 -2.892 1.00 20.12 C ATOM 500 CG1 VAL A 33 3.451 -0.163 -3.655 1.00 14.22 C ATOM 501 CG2 VAL A 33 4.915 -2.136 -2.968 1.00 32.25 C ATOM 0 H VAL A 33 3.361 -3.454 -1.305 1.00 55.22 H new ATOM 0 HA VAL A 33 3.699 -0.693 -0.894 1.00 63.40 H new ATOM 0 HB VAL A 33 2.797 -2.178 -3.390 1.00 20.12 H new ATOM 0 HG11 VAL A 33 3.793 -0.312 -4.679 1.00 14.22 H new ATOM 0 HG12 VAL A 33 2.428 0.212 -3.665 1.00 14.22 H new ATOM 0 HG13 VAL A 33 4.098 0.560 -3.158 1.00 14.22 H new ATOM 0 HG21 VAL A 33 5.223 -2.213 -4.011 1.00 32.25 H new ATOM 0 HG22 VAL A 33 5.621 -1.506 -2.426 1.00 32.25 H new ATOM 0 HG23 VAL A 33 4.898 -3.130 -2.521 1.00 32.25 H new ATOM 511 N ALA A 34 0.583 -1.718 -1.497 1.00 42.41 N ATOM 512 CA ALA A 34 -0.845 -1.369 -1.383 1.00 41.32 C ATOM 513 C ALA A 34 -1.181 -0.830 0.011 1.00 23.24 C ATOM 514 O ALA A 34 -1.812 0.219 0.132 1.00 71.30 O ATOM 515 CB ALA A 34 -1.716 -2.584 -1.706 1.00 32.45 C ATOM 0 H ALA A 34 0.747 -2.699 -1.721 1.00 42.41 H new ATOM 0 HA ALA A 34 -1.054 -0.580 -2.105 1.00 41.32 H new ATOM 0 HB1 ALA A 34 -2.768 -2.312 -1.618 1.00 32.45 H new ATOM 0 HB2 ALA A 34 -1.512 -2.918 -2.723 1.00 32.45 H new ATOM 0 HB3 ALA A 34 -1.490 -3.390 -1.007 1.00 32.45 H new ATOM 521 N ALA A 35 -0.705 -1.543 1.050 1.00 65.11 N ATOM 522 CA ALA A 35 -0.976 -1.208 2.462 1.00 53.42 C ATOM 523 C ALA A 35 -0.463 0.198 2.813 1.00 23.11 C ATOM 524 O ALA A 35 -1.159 0.984 3.473 1.00 22.43 O ATOM 525 CB ALA A 35 -0.346 -2.263 3.391 1.00 13.22 C ATOM 0 H ALA A 35 -0.120 -2.370 0.934 1.00 65.11 H new ATOM 0 HA ALA A 35 -2.056 -1.211 2.608 1.00 53.42 H new ATOM 0 HB1 ALA A 35 -0.553 -2.004 4.429 1.00 13.22 H new ATOM 0 HB2 ALA A 35 -0.770 -3.242 3.170 1.00 13.22 H new ATOM 0 HB3 ALA A 35 0.732 -2.290 3.232 1.00 13.22 H new ATOM 531 N LEU A 36 0.743 0.513 2.322 1.00 15.54 N ATOM 532 CA LEU A 36 1.408 1.799 2.583 1.00 31.03 C ATOM 533 C LEU A 36 0.747 2.939 1.772 1.00 71.02 C ATOM 534 O LEU A 36 0.639 4.061 2.265 1.00 43.20 O ATOM 535 CB LEU A 36 2.931 1.662 2.289 1.00 61.34 C ATOM 536 CG LEU A 36 3.698 0.612 3.170 1.00 63.04 C ATOM 537 CD1 LEU A 36 5.184 0.495 2.761 1.00 33.13 C ATOM 538 CD2 LEU A 36 3.546 0.925 4.678 1.00 1.31 C ATOM 0 H LEU A 36 1.287 -0.117 1.732 1.00 15.54 H new ATOM 0 HA LEU A 36 1.291 2.065 3.634 1.00 31.03 H new ATOM 0 HB2 LEU A 36 3.058 1.393 1.241 1.00 61.34 H new ATOM 0 HB3 LEU A 36 3.399 2.637 2.427 1.00 61.34 H new ATOM 0 HG LEU A 36 3.240 -0.360 2.988 1.00 63.04 H new ATOM 0 HD11 LEU A 36 5.679 -0.241 3.394 1.00 33.13 H new ATOM 0 HD12 LEU A 36 5.251 0.181 1.719 1.00 33.13 H new ATOM 0 HD13 LEU A 36 5.672 1.463 2.880 1.00 33.13 H new ATOM 0 HD21 LEU A 36 4.088 0.180 5.261 1.00 1.31 H new ATOM 0 HD22 LEU A 36 3.952 1.915 4.887 1.00 1.31 H new ATOM 0 HD23 LEU A 36 2.491 0.901 4.950 1.00 1.31 H new ATOM 550 N TRP A 37 0.275 2.644 0.548 1.00 54.24 N ATOM 551 CA TRP A 37 -0.483 3.625 -0.273 1.00 63.41 C ATOM 552 C TRP A 37 -1.841 3.953 0.392 1.00 52.10 C ATOM 553 O TRP A 37 -2.294 5.101 0.377 1.00 22.01 O ATOM 554 CB TRP A 37 -0.708 3.093 -1.717 1.00 51.25 C ATOM 555 CG TRP A 37 0.518 3.114 -2.611 1.00 1.21 C ATOM 556 CD1 TRP A 37 1.833 3.084 -2.233 1.00 55.02 C ATOM 557 CD2 TRP A 37 0.525 3.159 -4.044 1.00 50.52 C ATOM 558 NE1 TRP A 37 2.643 3.112 -3.335 1.00 24.54 N ATOM 559 CE2 TRP A 37 1.869 3.159 -4.456 1.00 12.12 C ATOM 560 CE3 TRP A 37 -0.477 3.206 -5.016 1.00 72.34 C ATOM 561 CZ2 TRP A 37 2.241 3.196 -5.793 1.00 41.23 C ATOM 562 CZ3 TRP A 37 -0.106 3.241 -6.344 1.00 70.12 C ATOM 563 CH2 TRP A 37 1.243 3.243 -6.722 1.00 52.25 C ATOM 0 H TRP A 37 0.401 1.737 0.099 1.00 54.24 H new ATOM 0 HA TRP A 37 0.109 4.538 -0.335 1.00 63.41 H new ATOM 0 HB2 TRP A 37 -1.077 2.069 -1.657 1.00 51.25 H new ATOM 0 HB3 TRP A 37 -1.492 3.687 -2.188 1.00 51.25 H new ATOM 0 HD1 TRP A 37 2.181 3.044 -1.211 1.00 55.02 H new ATOM 0 HE1 TRP A 37 3.663 3.100 -3.320 1.00 24.54 H new ATOM 0 HE3 TRP A 37 -1.519 3.215 -4.734 1.00 72.34 H new ATOM 0 HZ2 TRP A 37 3.280 3.188 -6.086 1.00 41.23 H new ATOM 0 HZ3 TRP A 37 -0.870 3.267 -7.107 1.00 70.12 H new ATOM 0 HH2 TRP A 37 1.498 3.283 -7.771 1.00 52.25 H new ATOM 574 N GLN A 38 -2.460 2.930 0.998 1.00 2.33 N ATOM 575 CA GLN A 38 -3.754 3.052 1.705 1.00 0.45 C ATOM 576 C GLN A 38 -3.602 3.800 3.041 1.00 42.50 C ATOM 577 O GLN A 38 -4.589 4.332 3.565 1.00 54.34 O ATOM 578 CB GLN A 38 -4.358 1.632 1.912 1.00 34.22 C ATOM 579 CG GLN A 38 -4.844 0.963 0.605 1.00 0.11 C ATOM 580 CD GLN A 38 -5.058 -0.551 0.702 1.00 4.21 C ATOM 581 OE1 GLN A 38 -4.393 -1.252 1.469 1.00 30.10 O ATOM 582 NE2 GLN A 38 -5.971 -1.066 -0.098 1.00 60.33 N ATOM 0 H GLN A 38 -2.078 1.984 1.014 1.00 2.33 H new ATOM 0 HA GLN A 38 -4.436 3.644 1.095 1.00 0.45 H new ATOM 0 HB2 GLN A 38 -3.608 0.993 2.379 1.00 34.22 H new ATOM 0 HB3 GLN A 38 -5.195 1.701 2.607 1.00 34.22 H new ATOM 0 HG2 GLN A 38 -5.781 1.430 0.300 1.00 0.11 H new ATOM 0 HG3 GLN A 38 -4.117 1.164 -0.182 1.00 0.11 H new ATOM 0 HE21 GLN A 38 -6.504 -0.459 -0.721 1.00 60.33 H new ATOM 0 HE22 GLN A 38 -6.144 -2.071 -0.094 1.00 60.33 H new ATOM 591 N GLN A 39 -2.374 3.822 3.585 1.00 42.33 N ATOM 592 CA GLN A 39 -2.052 4.556 4.822 1.00 41.25 C ATOM 593 C GLN A 39 -1.780 6.044 4.506 1.00 20.24 C ATOM 594 O GLN A 39 -2.484 6.932 5.007 1.00 61.30 O ATOM 595 CB GLN A 39 -0.817 3.906 5.517 1.00 0.45 C ATOM 596 CG GLN A 39 -0.358 4.587 6.830 1.00 74.12 C ATOM 597 CD GLN A 39 -1.394 4.528 7.959 1.00 64.34 C ATOM 598 OE1 GLN A 39 -1.412 3.588 8.759 1.00 21.00 O ATOM 599 NE2 GLN A 39 -2.256 5.528 8.044 1.00 41.43 N ATOM 0 H GLN A 39 -1.576 3.332 3.180 1.00 42.33 H new ATOM 0 HA GLN A 39 -2.903 4.501 5.501 1.00 41.25 H new ATOM 0 HB2 GLN A 39 -1.049 2.863 5.731 1.00 0.45 H new ATOM 0 HB3 GLN A 39 0.017 3.909 4.815 1.00 0.45 H new ATOM 0 HG2 GLN A 39 0.563 4.113 7.170 1.00 74.12 H new ATOM 0 HG3 GLN A 39 -0.121 5.631 6.622 1.00 74.12 H new ATOM 0 HE21 GLN A 39 -2.219 6.292 7.369 1.00 41.43 H new ATOM 0 HE22 GLN A 39 -2.958 5.535 8.784 1.00 41.43 H new ATOM 608 N LEU A 40 -0.775 6.292 3.644 1.00 3.11 N ATOM 609 CA LEU A 40 -0.268 7.639 3.335 1.00 53.24 C ATOM 610 C LEU A 40 -1.298 8.497 2.567 1.00 52.00 C ATOM 611 O LEU A 40 -1.480 9.681 2.882 1.00 33.43 O ATOM 612 CB LEU A 40 1.070 7.523 2.542 1.00 74.24 C ATOM 613 CG LEU A 40 2.356 7.274 3.392 1.00 21.41 C ATOM 614 CD1 LEU A 40 2.612 8.448 4.359 1.00 42.35 C ATOM 615 CD2 LEU A 40 2.323 5.922 4.145 1.00 42.14 C ATOM 0 H LEU A 40 -0.288 5.552 3.138 1.00 3.11 H new ATOM 0 HA LEU A 40 -0.086 8.154 4.278 1.00 53.24 H new ATOM 0 HB2 LEU A 40 0.972 6.710 1.822 1.00 74.24 H new ATOM 0 HB3 LEU A 40 1.210 8.440 1.970 1.00 74.24 H new ATOM 0 HG LEU A 40 3.190 7.216 2.693 1.00 21.41 H new ATOM 0 HD11 LEU A 40 3.513 8.251 4.940 1.00 42.35 H new ATOM 0 HD12 LEU A 40 2.742 9.368 3.788 1.00 42.35 H new ATOM 0 HD13 LEU A 40 1.762 8.556 5.033 1.00 42.35 H new ATOM 0 HD21 LEU A 40 3.242 5.803 4.719 1.00 42.14 H new ATOM 0 HD22 LEU A 40 1.468 5.903 4.821 1.00 42.14 H new ATOM 0 HD23 LEU A 40 2.236 5.107 3.426 1.00 42.14 H new ATOM 627 N LEU A 41 -1.953 7.901 1.553 1.00 35.22 N ATOM 628 CA LEU A 41 -3.017 8.588 0.785 1.00 70.23 C ATOM 629 C LEU A 41 -4.337 8.579 1.578 1.00 33.32 C ATOM 630 O LEU A 41 -5.201 9.429 1.354 1.00 54.24 O ATOM 631 CB LEU A 41 -3.228 7.928 -0.614 1.00 41.42 C ATOM 632 CG LEU A 41 -1.980 7.817 -1.532 1.00 74.03 C ATOM 633 CD1 LEU A 41 -2.320 7.105 -2.866 1.00 24.14 C ATOM 634 CD2 LEU A 41 -1.341 9.199 -1.758 1.00 12.04 C ATOM 0 H LEU A 41 -1.767 6.947 1.244 1.00 35.22 H new ATOM 0 HA LEU A 41 -2.700 9.619 0.626 1.00 70.23 H new ATOM 0 HB2 LEU A 41 -3.626 6.925 -0.460 1.00 41.42 H new ATOM 0 HB3 LEU A 41 -3.991 8.496 -1.146 1.00 41.42 H new ATOM 0 HG LEU A 41 -1.241 7.197 -1.025 1.00 74.03 H new ATOM 0 HD11 LEU A 41 -1.425 7.044 -3.485 1.00 24.14 H new ATOM 0 HD12 LEU A 41 -2.687 6.100 -2.659 1.00 24.14 H new ATOM 0 HD13 LEU A 41 -3.088 7.670 -3.394 1.00 24.14 H new ATOM 0 HD21 LEU A 41 -0.469 9.095 -2.404 1.00 12.04 H new ATOM 0 HD22 LEU A 41 -2.066 9.862 -2.230 1.00 12.04 H new ATOM 0 HD23 LEU A 41 -1.035 9.619 -0.800 1.00 12.04 H new ATOM 646 N SER A 42 -4.456 7.598 2.509 1.00 20.12 N ATOM 647 CA SER A 42 -5.658 7.367 3.329 1.00 20.24 C ATOM 648 C SER A 42 -6.847 7.001 2.420 1.00 22.53 C ATOM 649 O SER A 42 -7.844 7.730 2.319 1.00 31.52 O ATOM 650 CB SER A 42 -5.948 8.581 4.261 1.00 50.24 C ATOM 651 OG SER A 42 -4.812 8.880 5.053 1.00 21.51 O ATOM 0 H SER A 42 -3.704 6.939 2.709 1.00 20.12 H new ATOM 0 HA SER A 42 -5.486 6.520 3.993 1.00 20.24 H new ATOM 0 HB2 SER A 42 -6.220 9.450 3.662 1.00 50.24 H new ATOM 0 HB3 SER A 42 -6.799 8.358 4.905 1.00 50.24 H new ATOM 0 HG SER A 42 -4.143 8.172 4.945 1.00 21.51 H new ATOM 657 N THR A 43 -6.688 5.865 1.715 1.00 74.42 N ATOM 658 CA THR A 43 -7.659 5.379 0.720 1.00 15.14 C ATOM 659 C THR A 43 -8.392 4.146 1.252 1.00 0.14 C ATOM 660 O THR A 43 -7.893 3.460 2.157 1.00 71.40 O ATOM 661 CB THR A 43 -6.951 5.023 -0.638 1.00 13.14 C ATOM 662 OG1 THR A 43 -6.024 3.936 -0.454 1.00 63.00 O ATOM 663 CG2 THR A 43 -6.194 6.224 -1.221 1.00 3.04 C ATOM 0 H THR A 43 -5.877 5.256 1.821 1.00 74.42 H new ATOM 0 HA THR A 43 -8.377 6.179 0.538 1.00 15.14 H new ATOM 0 HB THR A 43 -7.735 4.732 -1.337 1.00 13.14 H new ATOM 0 HG1 THR A 43 -5.153 4.182 -0.829 1.00 63.00 H new ATOM 0 HG21 THR A 43 -5.720 5.935 -2.159 1.00 3.04 H new ATOM 0 HG22 THR A 43 -6.893 7.040 -1.404 1.00 3.04 H new ATOM 0 HG23 THR A 43 -5.431 6.551 -0.514 1.00 3.04 H new ATOM 671 N GLY A 44 -9.583 3.885 0.687 1.00 53.13 N ATOM 672 CA GLY A 44 -10.363 2.689 1.001 1.00 64.52 C ATOM 673 C GLY A 44 -9.728 1.435 0.420 1.00 21.32 C ATOM 674 O GLY A 44 -9.611 0.417 1.107 1.00 0.01 O ATOM 0 H GLY A 44 -10.026 4.499 0.003 1.00 53.13 H new ATOM 0 HA2 GLY A 44 -10.450 2.585 2.083 1.00 64.52 H new ATOM 0 HA3 GLY A 44 -11.374 2.800 0.609 1.00 64.52 H new ATOM 678 N ASN A 45 -9.282 1.540 -0.850 1.00 43.32 N ATOM 679 CA ASN A 45 -8.653 0.427 -1.588 1.00 33.54 C ATOM 680 C ASN A 45 -7.861 0.971 -2.795 1.00 32.40 C ATOM 681 O ASN A 45 -8.357 1.819 -3.545 1.00 42.11 O ATOM 682 CB ASN A 45 -9.721 -0.616 -2.065 1.00 62.20 C ATOM 683 CG ASN A 45 -9.149 -1.991 -2.502 1.00 2.21 C ATOM 684 OD1 ASN A 45 -8.008 -2.118 -2.950 1.00 4.40 O ATOM 685 ND2 ASN A 45 -9.966 -3.027 -2.399 1.00 11.40 N ATOM 0 H ASN A 45 -9.349 2.401 -1.392 1.00 43.32 H new ATOM 0 HA ASN A 45 -7.967 -0.082 -0.911 1.00 33.54 H new ATOM 0 HB2 ASN A 45 -10.435 -0.777 -1.257 1.00 62.20 H new ATOM 0 HB3 ASN A 45 -10.276 -0.189 -2.900 1.00 62.20 H new ATOM 0 HD21 ASN A 45 -9.655 -3.953 -2.693 1.00 11.40 H new ATOM 0 HD22 ASN A 45 -10.906 -2.900 -2.025 1.00 11.40 H new ATOM 692 N VAL A 46 -6.624 0.472 -2.956 1.00 23.21 N ATOM 693 CA VAL A 46 -5.789 0.690 -4.152 1.00 42.32 C ATOM 694 C VAL A 46 -5.418 -0.694 -4.720 1.00 61.44 C ATOM 695 O VAL A 46 -5.075 -1.615 -3.967 1.00 22.00 O ATOM 696 CB VAL A 46 -4.487 1.538 -3.860 1.00 5.41 C ATOM 697 CG1 VAL A 46 -4.841 2.985 -3.431 1.00 5.20 C ATOM 698 CG2 VAL A 46 -3.579 0.852 -2.819 1.00 21.14 C ATOM 0 H VAL A 46 -6.168 -0.104 -2.248 1.00 23.21 H new ATOM 0 HA VAL A 46 -6.361 1.275 -4.872 1.00 42.32 H new ATOM 0 HB VAL A 46 -3.924 1.596 -4.792 1.00 5.41 H new ATOM 0 HG11 VAL A 46 -3.924 3.542 -3.238 1.00 5.20 H new ATOM 0 HG12 VAL A 46 -5.401 3.474 -4.228 1.00 5.20 H new ATOM 0 HG13 VAL A 46 -5.447 2.958 -2.525 1.00 5.20 H new ATOM 0 HG21 VAL A 46 -2.695 1.466 -2.646 1.00 21.14 H new ATOM 0 HG22 VAL A 46 -4.125 0.731 -1.884 1.00 21.14 H new ATOM 0 HG23 VAL A 46 -3.274 -0.126 -3.191 1.00 21.14 H new ATOM 708 N THR A 47 -5.521 -0.836 -6.041 1.00 73.01 N ATOM 709 CA THR A 47 -5.355 -2.125 -6.738 1.00 43.44 C ATOM 710 C THR A 47 -4.035 -2.172 -7.538 1.00 65.32 C ATOM 711 O THR A 47 -3.295 -1.183 -7.575 1.00 75.51 O ATOM 712 CB THR A 47 -6.579 -2.393 -7.667 1.00 32.54 C ATOM 713 OG1 THR A 47 -6.747 -1.326 -8.624 1.00 12.41 O ATOM 714 CG2 THR A 47 -7.870 -2.599 -6.845 1.00 33.43 C ATOM 0 H THR A 47 -5.723 -0.058 -6.668 1.00 73.01 H new ATOM 0 HA THR A 47 -5.305 -2.913 -5.986 1.00 43.44 H new ATOM 0 HB THR A 47 -6.381 -3.313 -8.217 1.00 32.54 H new ATOM 0 HG1 THR A 47 -6.255 -0.535 -8.321 1.00 12.41 H new ATOM 0 HG21 THR A 47 -8.706 -2.784 -7.520 1.00 33.43 H new ATOM 0 HG22 THR A 47 -7.745 -3.453 -6.180 1.00 33.43 H new ATOM 0 HG23 THR A 47 -8.072 -1.705 -6.254 1.00 33.43 H new ATOM 722 N ARG A 48 -3.774 -3.332 -8.190 1.00 44.13 N ATOM 723 CA ARG A 48 -2.497 -3.643 -8.886 1.00 34.10 C ATOM 724 C ARG A 48 -1.995 -2.535 -9.837 1.00 73.05 C ATOM 725 O ARG A 48 -0.794 -2.262 -9.893 1.00 4.03 O ATOM 726 CB ARG A 48 -2.632 -4.977 -9.675 1.00 62.33 C ATOM 727 CG ARG A 48 -3.787 -5.013 -10.705 1.00 43.32 C ATOM 728 CD ARG A 48 -3.740 -6.239 -11.632 1.00 52.31 C ATOM 729 NE ARG A 48 -2.757 -6.066 -12.717 1.00 60.02 N ATOM 730 CZ ARG A 48 -1.526 -6.589 -12.764 1.00 75.14 C ATOM 731 NH1 ARG A 48 -1.062 -7.356 -11.783 1.00 61.32 N1+ ATOM 732 NH2 ARG A 48 -0.764 -6.314 -13.806 1.00 4.42 N ATOM 0 H ARG A 48 -4.454 -4.090 -8.249 1.00 44.13 H new ATOM 0 HA ARG A 48 -1.750 -3.726 -8.097 1.00 34.10 H new ATOM 0 HB2 ARG A 48 -1.694 -5.170 -10.196 1.00 62.33 H new ATOM 0 HB3 ARG A 48 -2.774 -5.790 -8.963 1.00 62.33 H new ATOM 0 HG2 ARG A 48 -4.739 -5.005 -10.173 1.00 43.32 H new ATOM 0 HG3 ARG A 48 -3.752 -4.107 -11.310 1.00 43.32 H new ATOM 0 HD2 ARG A 48 -3.487 -7.125 -11.050 1.00 52.31 H new ATOM 0 HD3 ARG A 48 -4.728 -6.410 -12.060 1.00 52.31 H new ATOM 0 HE ARG A 48 -3.043 -5.491 -13.510 1.00 60.02 H new ATOM 0 HH11 ARG A 48 -1.648 -7.557 -10.972 1.00 61.32 H new ATOM 0 HH12 ARG A 48 -0.120 -7.744 -11.841 1.00 61.32 H new ATOM 0 HH21 ARG A 48 -1.117 -5.715 -14.552 1.00 4.42 H new ATOM 0 HH22 ARG A 48 0.178 -6.701 -13.865 1.00 4.42 H new ATOM 746 N GLU A 49 -2.909 -1.909 -10.593 1.00 22.03 N ATOM 747 CA GLU A 49 -2.541 -0.909 -11.608 1.00 45.22 C ATOM 748 C GLU A 49 -3.251 0.423 -11.327 1.00 23.22 C ATOM 749 O GLU A 49 -3.542 1.194 -12.245 1.00 41.24 O ATOM 750 CB GLU A 49 -2.830 -1.459 -13.035 1.00 62.41 C ATOM 751 CG GLU A 49 -1.945 -2.664 -13.454 1.00 31.43 C ATOM 752 CD GLU A 49 -2.179 -3.141 -14.898 1.00 0.21 C ATOM 753 OE1 GLU A 49 -2.726 -4.244 -15.107 1.00 1.05 O ATOM 754 OE2 GLU A 49 -1.822 -2.399 -15.833 1.00 70.13 O1- ATOM 0 H GLU A 49 -3.912 -2.078 -10.521 1.00 22.03 H new ATOM 0 HA GLU A 49 -1.470 -0.712 -11.555 1.00 45.22 H new ATOM 0 HB2 GLU A 49 -3.877 -1.757 -13.090 1.00 62.41 H new ATOM 0 HB3 GLU A 49 -2.690 -0.654 -13.756 1.00 62.41 H new ATOM 0 HG2 GLU A 49 -0.897 -2.389 -13.339 1.00 31.43 H new ATOM 0 HG3 GLU A 49 -2.134 -3.494 -12.773 1.00 31.43 H new ATOM 761 N THR A 50 -3.514 0.679 -10.030 1.00 30.42 N ATOM 762 CA THR A 50 -3.888 2.007 -9.536 1.00 25.33 C ATOM 763 C THR A 50 -2.626 2.877 -9.471 1.00 63.25 C ATOM 764 O THR A 50 -1.548 2.396 -9.089 1.00 33.52 O ATOM 765 CB THR A 50 -4.559 1.922 -8.123 1.00 55.31 C ATOM 766 OG1 THR A 50 -5.774 1.161 -8.222 1.00 31.21 O ATOM 767 CG2 THR A 50 -4.888 3.310 -7.516 1.00 50.50 C ATOM 0 H THR A 50 -3.471 -0.033 -9.301 1.00 30.42 H new ATOM 0 HA THR A 50 -4.616 2.448 -10.217 1.00 25.33 H new ATOM 0 HB THR A 50 -3.839 1.442 -7.460 1.00 55.31 H new ATOM 0 HG1 THR A 50 -6.465 1.575 -7.664 1.00 31.21 H new ATOM 0 HG21 THR A 50 -5.351 3.179 -6.538 1.00 50.50 H new ATOM 0 HG22 THR A 50 -3.970 3.887 -7.409 1.00 50.50 H new ATOM 0 HG23 THR A 50 -5.576 3.841 -8.174 1.00 50.50 H new ATOM 775 N ASP A 51 -2.774 4.143 -9.867 1.00 54.25 N ATOM 776 CA ASP A 51 -1.678 5.113 -9.873 1.00 54.15 C ATOM 777 C ASP A 51 -1.703 5.924 -8.580 1.00 2.24 C ATOM 778 O ASP A 51 -2.775 6.348 -8.142 1.00 73.44 O ATOM 779 CB ASP A 51 -1.799 6.059 -11.088 1.00 63.35 C ATOM 780 CG ASP A 51 -1.663 5.343 -12.441 1.00 21.41 C ATOM 781 OD1 ASP A 51 -0.698 5.623 -13.173 1.00 73.24 O ATOM 782 OD2 ASP A 51 -2.533 4.518 -12.789 1.00 14.11 O1- ATOM 0 H ASP A 51 -3.661 4.525 -10.194 1.00 54.25 H new ATOM 0 HA ASP A 51 -0.733 4.574 -9.945 1.00 54.15 H new ATOM 0 HB2 ASP A 51 -2.764 6.565 -11.049 1.00 63.35 H new ATOM 0 HB3 ASP A 51 -1.032 6.830 -11.016 1.00 63.35 H new ATOM 787 N PHE A 52 -0.515 6.124 -7.990 1.00 15.33 N ATOM 788 CA PHE A 52 -0.326 6.936 -6.774 1.00 23.21 C ATOM 789 C PHE A 52 -0.818 8.369 -7.018 1.00 74.55 C ATOM 790 O PHE A 52 -1.578 8.935 -6.220 1.00 35.40 O ATOM 791 CB PHE A 52 1.186 6.941 -6.390 1.00 13.50 C ATOM 792 CG PHE A 52 1.507 7.582 -5.041 1.00 55.14 C ATOM 793 CD1 PHE A 52 1.493 6.818 -3.878 1.00 1.13 C ATOM 794 CD2 PHE A 52 1.822 8.941 -4.935 1.00 14.22 C ATOM 795 CE1 PHE A 52 1.779 7.385 -2.655 1.00 74.22 C ATOM 796 CE2 PHE A 52 2.105 9.504 -3.707 1.00 12.12 C ATOM 797 CZ PHE A 52 2.086 8.725 -2.570 1.00 55.42 C ATOM 0 H PHE A 52 0.353 5.723 -8.346 1.00 15.33 H new ATOM 0 HA PHE A 52 -0.904 6.507 -5.955 1.00 23.21 H new ATOM 0 HB2 PHE A 52 1.547 5.912 -6.382 1.00 13.50 H new ATOM 0 HB3 PHE A 52 1.741 7.467 -7.167 1.00 13.50 H new ATOM 0 HD1 PHE A 52 1.255 5.766 -3.935 1.00 1.13 H new ATOM 0 HD2 PHE A 52 1.844 9.556 -5.823 1.00 14.22 H new ATOM 0 HE1 PHE A 52 1.762 6.778 -1.762 1.00 74.22 H new ATOM 0 HE2 PHE A 52 2.341 10.555 -3.637 1.00 12.12 H new ATOM 0 HZ PHE A 52 2.312 9.166 -1.611 1.00 55.42 H new ATOM 807 N PHE A 53 -0.388 8.913 -8.163 1.00 45.50 N ATOM 808 CA PHE A 53 -0.633 10.305 -8.554 1.00 72.24 C ATOM 809 C PHE A 53 -2.105 10.550 -8.915 1.00 45.11 C ATOM 810 O PHE A 53 -2.702 11.547 -8.487 1.00 52.24 O ATOM 811 CB PHE A 53 0.283 10.686 -9.736 1.00 3.44 C ATOM 812 CG PHE A 53 1.771 10.572 -9.411 1.00 60.41 C ATOM 813 CD1 PHE A 53 2.473 11.646 -8.863 1.00 22.42 C ATOM 814 CD2 PHE A 53 2.457 9.377 -9.621 1.00 24.44 C ATOM 815 CE1 PHE A 53 3.816 11.526 -8.549 1.00 54.35 C ATOM 816 CE2 PHE A 53 3.795 9.263 -9.310 1.00 64.41 C ATOM 817 CZ PHE A 53 4.475 10.335 -8.768 1.00 3.13 C ATOM 0 H PHE A 53 0.149 8.389 -8.854 1.00 45.50 H new ATOM 0 HA PHE A 53 -0.402 10.938 -7.697 1.00 72.24 H new ATOM 0 HB2 PHE A 53 0.054 10.043 -10.586 1.00 3.44 H new ATOM 0 HB3 PHE A 53 0.063 11.709 -10.042 1.00 3.44 H new ATOM 0 HD1 PHE A 53 1.963 12.581 -8.682 1.00 22.42 H new ATOM 0 HD2 PHE A 53 1.932 8.528 -10.033 1.00 24.44 H new ATOM 0 HE1 PHE A 53 4.349 12.368 -8.131 1.00 54.35 H new ATOM 0 HE2 PHE A 53 4.313 8.333 -9.491 1.00 64.41 H new ATOM 0 HZ PHE A 53 5.521 10.241 -8.516 1.00 3.13 H new ATOM 827 N GLN A 54 -2.676 9.633 -9.712 1.00 1.01 N ATOM 828 CA GLN A 54 -4.089 9.694 -10.130 1.00 74.21 C ATOM 829 C GLN A 54 -5.033 9.528 -8.923 1.00 71.10 C ATOM 830 O GLN A 54 -6.097 10.149 -8.872 1.00 22.35 O ATOM 831 CB GLN A 54 -4.377 8.611 -11.196 1.00 70.42 C ATOM 832 CG GLN A 54 -5.852 8.533 -11.653 1.00 2.40 C ATOM 833 CD GLN A 54 -6.121 7.470 -12.716 1.00 13.42 C ATOM 834 OE1 GLN A 54 -5.272 7.169 -13.558 1.00 42.14 O ATOM 835 NE2 GLN A 54 -7.300 6.879 -12.679 1.00 41.44 N ATOM 0 H GLN A 54 -2.173 8.828 -10.086 1.00 1.01 H new ATOM 0 HA GLN A 54 -4.273 10.676 -10.566 1.00 74.21 H new ATOM 0 HB2 GLN A 54 -3.750 8.802 -12.067 1.00 70.42 H new ATOM 0 HB3 GLN A 54 -4.082 7.640 -10.797 1.00 70.42 H new ATOM 0 HG2 GLN A 54 -6.480 8.330 -10.785 1.00 2.40 H new ATOM 0 HG3 GLN A 54 -6.152 9.506 -12.043 1.00 2.40 H new ATOM 0 HE21 GLN A 54 -7.983 7.148 -11.971 1.00 41.44 H new ATOM 0 HE22 GLN A 54 -7.528 6.153 -13.358 1.00 41.44 H new ATOM 844 N GLN A 55 -4.618 8.706 -7.943 1.00 65.50 N ATOM 845 CA GLN A 55 -5.399 8.449 -6.708 1.00 4.31 C ATOM 846 C GLN A 55 -5.463 9.712 -5.799 1.00 22.01 C ATOM 847 O GLN A 55 -6.280 9.781 -4.872 1.00 34.43 O ATOM 848 CB GLN A 55 -4.781 7.237 -5.951 1.00 23.10 C ATOM 849 CG GLN A 55 -5.612 6.700 -4.762 1.00 62.41 C ATOM 850 CD GLN A 55 -7.031 6.225 -5.124 1.00 45.42 C ATOM 851 OE1 GLN A 55 -7.946 6.314 -4.309 1.00 53.43 O ATOM 852 NE2 GLN A 55 -7.224 5.698 -6.331 1.00 21.41 N ATOM 0 H GLN A 55 -3.734 8.199 -7.979 1.00 65.50 H new ATOM 0 HA GLN A 55 -6.426 8.210 -6.984 1.00 4.31 H new ATOM 0 HB2 GLN A 55 -4.631 6.425 -6.662 1.00 23.10 H new ATOM 0 HB3 GLN A 55 -3.796 7.525 -5.583 1.00 23.10 H new ATOM 0 HG2 GLN A 55 -5.072 5.870 -4.306 1.00 62.41 H new ATOM 0 HG3 GLN A 55 -5.688 7.483 -4.008 1.00 62.41 H new ATOM 0 HE21 GLN A 55 -6.448 5.635 -6.990 1.00 21.41 H new ATOM 0 HE22 GLN A 55 -8.148 5.357 -6.597 1.00 21.41 H new ATOM 861 N GLY A 56 -4.600 10.713 -6.095 1.00 32.24 N ATOM 862 CA GLY A 56 -4.605 12.009 -5.395 1.00 41.52 C ATOM 863 C GLY A 56 -3.280 12.354 -4.732 1.00 33.41 C ATOM 864 O GLY A 56 -3.146 13.433 -4.139 1.00 14.03 O ATOM 0 H GLY A 56 -3.888 10.641 -6.821 1.00 32.24 H new ATOM 0 HA2 GLY A 56 -4.860 12.795 -6.106 1.00 41.52 H new ATOM 0 HA3 GLY A 56 -5.388 11.999 -4.637 1.00 41.52 H new ATOM 868 N GLY A 57 -2.303 11.436 -4.814 1.00 3.33 N ATOM 869 CA GLY A 57 -0.949 11.684 -4.309 1.00 61.32 C ATOM 870 C GLY A 57 -0.101 12.484 -5.295 1.00 54.21 C ATOM 871 O GLY A 57 -0.524 12.726 -6.431 1.00 41.51 O ATOM 0 H GLY A 57 -2.430 10.512 -5.228 1.00 3.33 H new ATOM 0 HA2 GLY A 57 -1.009 12.223 -3.364 1.00 61.32 H new ATOM 0 HA3 GLY A 57 -0.461 10.732 -4.102 1.00 61.32 H new ATOM 875 N ASP A 58 1.092 12.902 -4.861 1.00 1.54 N ATOM 876 CA ASP A 58 2.045 13.658 -5.702 1.00 52.00 C ATOM 877 C ASP A 58 3.471 13.184 -5.376 1.00 42.45 C ATOM 878 O ASP A 58 3.634 12.274 -4.563 1.00 2.52 O ATOM 879 CB ASP A 58 1.882 15.199 -5.475 1.00 33.24 C ATOM 880 CG ASP A 58 2.542 15.722 -4.181 1.00 13.43 C ATOM 881 OD1 ASP A 58 3.404 16.620 -4.256 1.00 33.43 O ATOM 882 OD2 ASP A 58 2.239 15.199 -3.095 1.00 24.25 O1- ATOM 0 H ASP A 58 1.432 12.729 -3.915 1.00 1.54 H new ATOM 0 HA ASP A 58 1.841 13.471 -6.756 1.00 52.00 H new ATOM 0 HB2 ASP A 58 2.310 15.728 -6.327 1.00 33.24 H new ATOM 0 HB3 ASP A 58 0.819 15.441 -5.451 1.00 33.24 H new ATOM 887 N SER A 59 4.487 13.811 -5.984 1.00 60.21 N ATOM 888 CA SER A 59 5.892 13.419 -5.805 1.00 54.11 C ATOM 889 C SER A 59 6.398 13.699 -4.372 1.00 51.42 C ATOM 890 O SER A 59 7.234 12.961 -3.865 1.00 32.40 O ATOM 891 CB SER A 59 6.772 14.144 -6.831 1.00 62.22 C ATOM 892 OG SER A 59 6.624 15.551 -6.724 1.00 1.02 O ATOM 0 H SER A 59 4.359 14.603 -6.613 1.00 60.21 H new ATOM 0 HA SER A 59 5.956 12.343 -5.965 1.00 54.11 H new ATOM 0 HB2 SER A 59 7.816 13.872 -6.677 1.00 62.22 H new ATOM 0 HB3 SER A 59 6.504 13.822 -7.837 1.00 62.22 H new ATOM 0 HG SER A 59 7.196 15.991 -7.387 1.00 1.02 H new ATOM 898 N LEU A 60 5.881 14.760 -3.725 1.00 4.34 N ATOM 899 CA LEU A 60 6.283 15.122 -2.346 1.00 53.11 C ATOM 900 C LEU A 60 5.760 14.059 -1.353 1.00 0.24 C ATOM 901 O LEU A 60 6.495 13.614 -0.458 1.00 11.31 O ATOM 902 CB LEU A 60 5.777 16.566 -1.996 1.00 71.23 C ATOM 903 CG LEU A 60 6.287 17.237 -0.662 1.00 73.24 C ATOM 904 CD1 LEU A 60 5.536 16.742 0.594 1.00 73.34 C ATOM 905 CD2 LEU A 60 7.818 17.074 -0.509 1.00 2.34 C ATOM 0 H LEU A 60 5.184 15.384 -4.132 1.00 4.34 H new ATOM 0 HA LEU A 60 7.370 15.136 -2.270 1.00 53.11 H new ATOM 0 HB2 LEU A 60 6.049 17.222 -2.823 1.00 71.23 H new ATOM 0 HB3 LEU A 60 4.688 16.536 -1.957 1.00 71.23 H new ATOM 0 HG LEU A 60 6.062 18.300 -0.745 1.00 73.24 H new ATOM 0 HD11 LEU A 60 5.935 17.242 1.477 1.00 73.34 H new ATOM 0 HD12 LEU A 60 4.474 16.969 0.496 1.00 73.34 H new ATOM 0 HD13 LEU A 60 5.668 15.665 0.696 1.00 73.34 H new ATOM 0 HD21 LEU A 60 8.143 17.545 0.418 1.00 2.34 H new ATOM 0 HD22 LEU A 60 8.070 16.014 -0.485 1.00 2.34 H new ATOM 0 HD23 LEU A 60 8.320 17.548 -1.352 1.00 2.34 H new ATOM 917 N LEU A 61 4.490 13.655 -1.536 1.00 23.13 N ATOM 918 CA LEU A 61 3.851 12.593 -0.727 1.00 75.35 C ATOM 919 C LEU A 61 4.532 11.238 -1.037 1.00 3.34 C ATOM 920 O LEU A 61 4.686 10.387 -0.158 1.00 4.34 O ATOM 921 CB LEU A 61 2.306 12.560 -1.013 1.00 22.23 C ATOM 922 CG LEU A 61 1.362 12.147 0.176 1.00 3.41 C ATOM 923 CD1 LEU A 61 -0.123 12.416 -0.171 1.00 30.44 C ATOM 924 CD2 LEU A 61 1.573 10.683 0.621 1.00 32.52 C ATOM 0 H LEU A 61 3.876 14.053 -2.247 1.00 23.13 H new ATOM 0 HA LEU A 61 3.978 12.798 0.336 1.00 75.35 H new ATOM 0 HB2 LEU A 61 2.005 13.550 -1.355 1.00 22.23 H new ATOM 0 HB3 LEU A 61 2.130 11.871 -1.839 1.00 22.23 H new ATOM 0 HG LEU A 61 1.635 12.775 1.024 1.00 3.41 H new ATOM 0 HD11 LEU A 61 -0.752 12.121 0.669 1.00 30.44 H new ATOM 0 HD12 LEU A 61 -0.263 13.478 -0.374 1.00 30.44 H new ATOM 0 HD13 LEU A 61 -0.401 11.839 -1.053 1.00 30.44 H new ATOM 0 HD21 LEU A 61 0.896 10.452 1.444 1.00 32.52 H new ATOM 0 HD22 LEU A 61 1.368 10.015 -0.216 1.00 32.52 H new ATOM 0 HD23 LEU A 61 2.603 10.548 0.950 1.00 32.52 H new ATOM 936 N ALA A 62 4.963 11.077 -2.298 1.00 33.11 N ATOM 937 CA ALA A 62 5.661 9.876 -2.780 1.00 42.11 C ATOM 938 C ALA A 62 7.087 9.776 -2.201 1.00 72.13 C ATOM 939 O ALA A 62 7.597 8.677 -2.010 1.00 22.43 O ATOM 940 CB ALA A 62 5.683 9.890 -4.308 1.00 71.54 C ATOM 0 H ALA A 62 4.835 11.786 -3.020 1.00 33.11 H new ATOM 0 HA ALA A 62 5.122 8.993 -2.436 1.00 42.11 H new ATOM 0 HB1 ALA A 62 6.199 9.002 -4.673 1.00 71.54 H new ATOM 0 HB2 ALA A 62 4.661 9.897 -4.687 1.00 71.54 H new ATOM 0 HB3 ALA A 62 6.205 10.782 -4.656 1.00 71.54 H new ATOM 946 N THR A 63 7.714 10.942 -1.921 1.00 51.40 N ATOM 947 CA THR A 63 9.039 11.021 -1.256 1.00 42.43 C ATOM 948 C THR A 63 8.948 10.455 0.181 1.00 34.11 C ATOM 949 O THR A 63 9.871 9.799 0.673 1.00 41.22 O ATOM 950 CB THR A 63 9.565 12.503 -1.235 1.00 51.23 C ATOM 951 OG1 THR A 63 9.634 13.014 -2.573 1.00 2.45 O ATOM 952 CG2 THR A 63 10.961 12.642 -0.593 1.00 61.44 C ATOM 0 H THR A 63 7.318 11.854 -2.149 1.00 51.40 H new ATOM 0 HA THR A 63 9.748 10.419 -1.824 1.00 42.43 H new ATOM 0 HB THR A 63 8.858 13.070 -0.629 1.00 51.23 H new ATOM 0 HG1 THR A 63 8.732 13.058 -2.953 1.00 2.45 H new ATOM 0 HG21 THR A 63 11.267 13.688 -0.609 1.00 61.44 H new ATOM 0 HG22 THR A 63 10.924 12.291 0.438 1.00 61.44 H new ATOM 0 HG23 THR A 63 11.680 12.045 -1.154 1.00 61.44 H new ATOM 960 N ARG A 64 7.797 10.688 0.824 1.00 32.53 N ATOM 961 CA ARG A 64 7.505 10.177 2.168 1.00 54.11 C ATOM 962 C ARG A 64 7.200 8.666 2.105 1.00 75.34 C ATOM 963 O ARG A 64 7.760 7.883 2.880 1.00 4.55 O ATOM 964 CB ARG A 64 6.310 10.965 2.765 1.00 3.03 C ATOM 965 CG ARG A 64 6.541 12.489 2.825 1.00 44.35 C ATOM 966 CD ARG A 64 5.385 13.269 3.464 1.00 12.02 C ATOM 967 NE ARG A 64 5.659 14.722 3.443 1.00 13.42 N ATOM 968 CZ ARG A 64 4.945 15.664 4.088 1.00 34.45 C ATOM 969 NH1 ARG A 64 3.893 15.340 4.823 1.00 52.03 N1+ ATOM 970 NH2 ARG A 64 5.293 16.942 3.986 1.00 4.03 N ATOM 0 H ARG A 64 7.038 11.240 0.424 1.00 32.53 H new ATOM 0 HA ARG A 64 8.373 10.316 2.813 1.00 54.11 H new ATOM 0 HB2 ARG A 64 5.420 10.764 2.169 1.00 3.03 H new ATOM 0 HB3 ARG A 64 6.110 10.597 3.771 1.00 3.03 H new ATOM 0 HG2 ARG A 64 7.454 12.686 3.387 1.00 44.35 H new ATOM 0 HG3 ARG A 64 6.703 12.862 1.814 1.00 44.35 H new ATOM 0 HD2 ARG A 64 4.459 13.061 2.928 1.00 12.02 H new ATOM 0 HD3 ARG A 64 5.240 12.936 4.492 1.00 12.02 H new ATOM 0 HE ARG A 64 6.458 15.038 2.893 1.00 13.42 H new ATOM 0 HH11 ARG A 64 3.611 14.363 4.908 1.00 52.03 H new ATOM 0 HH12 ARG A 64 3.364 16.067 5.305 1.00 52.03 H new ATOM 0 HH21 ARG A 64 6.099 17.207 3.420 1.00 4.03 H new ATOM 0 HH22 ARG A 64 4.754 17.658 4.473 1.00 4.03 H new ATOM 984 N LEU A 65 6.341 8.290 1.125 1.00 23.21 N ATOM 985 CA LEU A 65 5.851 6.905 0.909 1.00 72.34 C ATOM 986 C LEU A 65 7.022 5.919 0.721 1.00 54.43 C ATOM 987 O LEU A 65 7.045 4.834 1.333 1.00 25.32 O ATOM 988 CB LEU A 65 4.891 6.888 -0.334 1.00 22.14 C ATOM 989 CG LEU A 65 4.168 5.536 -0.712 1.00 24.14 C ATOM 990 CD1 LEU A 65 5.066 4.557 -1.516 1.00 70.21 C ATOM 991 CD2 LEU A 65 3.567 4.858 0.536 1.00 24.43 C ATOM 0 H LEU A 65 5.962 8.954 0.450 1.00 23.21 H new ATOM 0 HA LEU A 65 5.301 6.580 1.792 1.00 72.34 H new ATOM 0 HB2 LEU A 65 4.120 7.640 -0.167 1.00 22.14 H new ATOM 0 HB3 LEU A 65 5.467 7.209 -1.202 1.00 22.14 H new ATOM 0 HG LEU A 65 3.352 5.806 -1.382 1.00 24.14 H new ATOM 0 HD11 LEU A 65 4.505 3.650 -1.741 1.00 70.21 H new ATOM 0 HD12 LEU A 65 5.378 5.031 -2.447 1.00 70.21 H new ATOM 0 HD13 LEU A 65 5.946 4.302 -0.925 1.00 70.21 H new ATOM 0 HD21 LEU A 65 3.076 3.930 0.245 1.00 24.43 H new ATOM 0 HD22 LEU A 65 4.361 4.640 1.250 1.00 24.43 H new ATOM 0 HD23 LEU A 65 2.838 5.525 0.997 1.00 24.43 H new ATOM 1003 N THR A 66 7.976 6.313 -0.144 1.00 13.30 N ATOM 1004 CA THR A 66 9.181 5.523 -0.454 1.00 12.21 C ATOM 1005 C THR A 66 9.996 5.217 0.822 1.00 63.33 C ATOM 1006 O THR A 66 10.615 4.149 0.940 1.00 13.30 O ATOM 1007 CB THR A 66 10.081 6.269 -1.495 1.00 64.34 C ATOM 1008 OG1 THR A 66 10.324 7.613 -1.060 1.00 64.20 O ATOM 1009 CG2 THR A 66 9.456 6.293 -2.902 1.00 73.01 C ATOM 0 H THR A 66 7.931 7.197 -0.651 1.00 13.30 H new ATOM 0 HA THR A 66 8.850 4.578 -0.885 1.00 12.21 H new ATOM 0 HB THR A 66 11.019 5.718 -1.558 1.00 64.34 H new ATOM 0 HG1 THR A 66 9.553 8.174 -1.285 1.00 64.20 H new ATOM 0 HG21 THR A 66 10.120 6.822 -3.586 1.00 73.01 H new ATOM 0 HG22 THR A 66 9.312 5.271 -3.254 1.00 73.01 H new ATOM 0 HG23 THR A 66 8.493 6.803 -2.864 1.00 73.01 H new ATOM 1017 N GLY A 67 9.951 6.167 1.772 1.00 33.30 N ATOM 1018 CA GLY A 67 10.577 6.024 3.084 1.00 10.21 C ATOM 1019 C GLY A 67 10.025 4.863 3.901 1.00 3.13 C ATOM 1020 O GLY A 67 10.792 4.141 4.535 1.00 60.41 O ATOM 0 H GLY A 67 9.474 7.059 1.643 1.00 33.30 H new ATOM 0 HA2 GLY A 67 11.650 5.886 2.952 1.00 10.21 H new ATOM 0 HA3 GLY A 67 10.441 6.949 3.645 1.00 10.21 H new ATOM 1024 N GLN A 68 8.696 4.672 3.860 1.00 64.34 N ATOM 1025 CA GLN A 68 8.018 3.572 4.581 1.00 53.45 C ATOM 1026 C GLN A 68 8.430 2.206 4.000 1.00 62.14 C ATOM 1027 O GLN A 68 8.608 1.228 4.745 1.00 45.22 O ATOM 1028 CB GLN A 68 6.468 3.740 4.548 1.00 60.11 C ATOM 1029 CG GLN A 68 5.895 4.827 5.490 1.00 51.01 C ATOM 1030 CD GLN A 68 6.306 6.248 5.123 1.00 4.24 C ATOM 1031 OE1 GLN A 68 5.608 6.936 4.383 1.00 22.22 O ATOM 1032 NE2 GLN A 68 7.451 6.687 5.625 1.00 65.31 N ATOM 0 H GLN A 68 8.061 5.270 3.331 1.00 64.34 H new ATOM 0 HA GLN A 68 8.334 3.614 5.623 1.00 53.45 H new ATOM 0 HB2 GLN A 68 6.167 3.974 3.527 1.00 60.11 H new ATOM 0 HB3 GLN A 68 6.011 2.784 4.804 1.00 60.11 H new ATOM 0 HG2 GLN A 68 4.807 4.762 5.483 1.00 51.01 H new ATOM 0 HG3 GLN A 68 6.220 4.618 6.509 1.00 51.01 H new ATOM 0 HE21 GLN A 68 8.004 6.086 6.236 1.00 65.31 H new ATOM 0 HE22 GLN A 68 7.780 7.626 5.400 1.00 65.31 H new ATOM 1041 N LEU A 69 8.605 2.157 2.667 1.00 1.33 N ATOM 1042 CA LEU A 69 9.114 0.966 1.970 1.00 1.03 C ATOM 1043 C LEU A 69 10.551 0.644 2.424 1.00 4.23 C ATOM 1044 O LEU A 69 10.871 -0.517 2.645 1.00 74.44 O ATOM 1045 CB LEU A 69 9.009 1.165 0.430 1.00 24.03 C ATOM 1046 CG LEU A 69 7.571 0.993 -0.164 1.00 51.33 C ATOM 1047 CD1 LEU A 69 7.479 1.556 -1.593 1.00 34.13 C ATOM 1048 CD2 LEU A 69 7.137 -0.495 -0.115 1.00 45.31 C ATOM 0 H LEU A 69 8.398 2.940 2.046 1.00 1.33 H new ATOM 0 HA LEU A 69 8.500 0.104 2.231 1.00 1.03 H new ATOM 0 HB2 LEU A 69 9.371 2.163 0.183 1.00 24.03 H new ATOM 0 HB3 LEU A 69 9.675 0.454 -0.059 1.00 24.03 H new ATOM 0 HG LEU A 69 6.881 1.569 0.453 1.00 51.33 H new ATOM 0 HD11 LEU A 69 6.467 1.419 -1.973 1.00 34.13 H new ATOM 0 HD12 LEU A 69 7.722 2.618 -1.582 1.00 34.13 H new ATOM 0 HD13 LEU A 69 8.183 1.030 -2.238 1.00 34.13 H new ATOM 0 HD21 LEU A 69 6.135 -0.596 -0.532 1.00 45.31 H new ATOM 0 HD22 LEU A 69 7.835 -1.097 -0.698 1.00 45.31 H new ATOM 0 HD23 LEU A 69 7.136 -0.840 0.919 1.00 45.31 H new ATOM 1060 N HIS A 70 11.389 1.688 2.626 1.00 74.05 N ATOM 1061 CA HIS A 70 12.779 1.530 3.152 1.00 35.14 C ATOM 1062 C HIS A 70 12.788 0.905 4.552 1.00 54.13 C ATOM 1063 O HIS A 70 13.650 0.081 4.879 1.00 71.21 O ATOM 1064 CB HIS A 70 13.515 2.889 3.198 1.00 55.13 C ATOM 1065 CG HIS A 70 13.832 3.438 1.843 1.00 1.41 C ATOM 1066 ND1 HIS A 70 13.348 4.630 1.363 1.00 15.33 N ATOM 1067 CD2 HIS A 70 14.608 2.938 0.866 1.00 4.13 C ATOM 1068 CE1 HIS A 70 13.803 4.828 0.148 1.00 34.32 C ATOM 1069 NE2 HIS A 70 14.574 3.821 -0.178 1.00 61.42 N ATOM 0 H HIS A 70 11.131 2.656 2.434 1.00 74.05 H new ATOM 0 HA HIS A 70 13.299 0.861 2.467 1.00 35.14 H new ATOM 0 HB2 HIS A 70 12.901 3.609 3.739 1.00 55.13 H new ATOM 0 HB3 HIS A 70 14.441 2.774 3.761 1.00 55.13 H new ATOM 0 HD2 HIS A 70 15.158 2.009 0.899 1.00 4.13 H new ATOM 0 HE1 HIS A 70 13.579 5.679 -0.478 1.00 34.32 H new ATOM 0 HE2 HIS A 70 15.068 3.713 -1.064 1.00 61.42 H new ATOM 1078 N GLN A 71 11.806 1.311 5.358 1.00 51.42 N ATOM 1079 CA GLN A 71 11.611 0.811 6.725 1.00 45.22 C ATOM 1080 C GLN A 71 10.981 -0.601 6.723 1.00 10.23 C ATOM 1081 O GLN A 71 10.948 -1.267 7.759 1.00 1.43 O ATOM 1082 CB GLN A 71 10.742 1.837 7.490 1.00 34.14 C ATOM 1083 CG GLN A 71 11.376 3.247 7.558 1.00 42.30 C ATOM 1084 CD GLN A 71 10.469 4.296 8.204 1.00 63.32 C ATOM 1085 OE1 GLN A 71 9.696 4.972 7.517 1.00 55.01 O ATOM 1086 NE2 GLN A 71 10.538 4.418 9.523 1.00 73.24 N ATOM 0 H GLN A 71 11.113 2.005 5.079 1.00 51.42 H new ATOM 0 HA GLN A 71 12.572 0.707 7.228 1.00 45.22 H new ATOM 0 HB2 GLN A 71 9.767 1.908 7.008 1.00 34.14 H new ATOM 0 HB3 GLN A 71 10.571 1.474 8.503 1.00 34.14 H new ATOM 0 HG2 GLN A 71 12.309 3.190 8.119 1.00 42.30 H new ATOM 0 HG3 GLN A 71 11.630 3.571 6.549 1.00 42.30 H new ATOM 0 HE21 GLN A 71 11.190 3.841 10.055 1.00 73.24 H new ATOM 0 HE22 GLN A 71 9.939 5.089 10.005 1.00 73.24 H new ATOM 1095 N ALA A 72 10.468 -1.037 5.550 1.00 23.20 N ATOM 1096 CA ALA A 72 10.011 -2.429 5.314 1.00 10.14 C ATOM 1097 C ALA A 72 11.129 -3.284 4.656 1.00 11.15 C ATOM 1098 O ALA A 72 10.947 -4.490 4.441 1.00 32.53 O ATOM 1099 CB ALA A 72 8.737 -2.425 4.441 1.00 20.04 C ATOM 0 H ALA A 72 10.358 -0.432 4.736 1.00 23.20 H new ATOM 0 HA ALA A 72 9.776 -2.882 6.277 1.00 10.14 H new ATOM 0 HB1 ALA A 72 8.408 -3.450 4.272 1.00 20.04 H new ATOM 0 HB2 ALA A 72 7.949 -1.870 4.950 1.00 20.04 H new ATOM 0 HB3 ALA A 72 8.954 -1.951 3.483 1.00 20.04 H new ATOM 1105 N GLY A 73 12.272 -2.634 4.330 1.00 2.24 N ATOM 1106 CA GLY A 73 13.443 -3.302 3.732 1.00 61.24 C ATOM 1107 C GLY A 73 13.400 -3.333 2.207 1.00 11.31 C ATOM 1108 O GLY A 73 13.946 -4.243 1.581 1.00 43.42 O ATOM 0 H GLY A 73 12.404 -1.633 4.476 1.00 2.24 H new ATOM 0 HA2 GLY A 73 14.350 -2.790 4.054 1.00 61.24 H new ATOM 0 HA3 GLY A 73 13.503 -4.323 4.109 1.00 61.24 H new ATOM 1112 N TYR A 74 12.710 -2.343 1.613 1.00 21.33 N ATOM 1113 CA TYR A 74 12.568 -2.194 0.143 1.00 62.10 C ATOM 1114 C TYR A 74 13.094 -0.816 -0.291 1.00 51.04 C ATOM 1115 O TYR A 74 12.669 0.211 0.239 1.00 43.51 O ATOM 1116 CB TYR A 74 11.082 -2.381 -0.286 1.00 12.33 C ATOM 1117 CG TYR A 74 10.467 -3.680 0.247 1.00 53.31 C ATOM 1118 CD1 TYR A 74 9.363 -3.669 1.103 1.00 12.54 C ATOM 1119 CD2 TYR A 74 11.044 -4.918 -0.051 1.00 53.10 C ATOM 1120 CE1 TYR A 74 8.867 -4.845 1.642 1.00 52.55 C ATOM 1121 CE2 TYR A 74 10.541 -6.086 0.477 1.00 32.41 C ATOM 1122 CZ TYR A 74 9.460 -6.047 1.324 1.00 71.23 C ATOM 1123 OH TYR A 74 8.993 -7.221 1.878 1.00 34.40 O ATOM 0 H TYR A 74 12.229 -1.614 2.140 1.00 21.33 H new ATOM 0 HA TYR A 74 13.158 -2.966 -0.351 1.00 62.10 H new ATOM 0 HB2 TYR A 74 10.496 -1.534 0.072 1.00 12.33 H new ATOM 0 HB3 TYR A 74 11.020 -2.375 -1.374 1.00 12.33 H new ATOM 0 HD1 TYR A 74 8.889 -2.730 1.348 1.00 12.54 H new ATOM 0 HD2 TYR A 74 11.900 -4.959 -0.708 1.00 53.10 H new ATOM 0 HE1 TYR A 74 8.018 -4.819 2.309 1.00 52.55 H new ATOM 0 HE2 TYR A 74 10.996 -7.033 0.225 1.00 32.41 H new ATOM 0 HH TYR A 74 9.525 -7.974 1.545 1.00 34.40 H new ATOM 1133 N GLU A 75 13.999 -0.805 -1.275 1.00 30.25 N ATOM 1134 CA GLU A 75 14.641 0.415 -1.744 1.00 41.40 C ATOM 1135 C GLU A 75 13.726 1.009 -2.813 1.00 12.03 C ATOM 1136 O GLU A 75 13.429 0.365 -3.829 1.00 11.22 O ATOM 1137 CB GLU A 75 16.091 0.125 -2.252 1.00 4.53 C ATOM 1138 CG GLU A 75 17.049 1.344 -2.249 1.00 64.50 C ATOM 1139 CD GLU A 75 16.624 2.476 -3.189 1.00 52.24 C ATOM 1140 OE1 GLU A 75 16.155 3.534 -2.715 1.00 24.20 O ATOM 1141 OE2 GLU A 75 16.758 2.305 -4.416 1.00 40.51 O1- ATOM 0 H GLU A 75 14.304 -1.646 -1.766 1.00 30.25 H new ATOM 0 HA GLU A 75 14.770 1.140 -0.941 1.00 41.40 H new ATOM 0 HB2 GLU A 75 16.525 -0.659 -1.632 1.00 4.53 H new ATOM 0 HB3 GLU A 75 16.031 -0.267 -3.267 1.00 4.53 H new ATOM 0 HG2 GLU A 75 17.118 1.736 -1.234 1.00 64.50 H new ATOM 0 HG3 GLU A 75 18.047 1.009 -2.530 1.00 64.50 H new ATOM 1148 N ALA A 76 13.277 2.228 -2.546 1.00 70.33 N ATOM 1149 CA ALA A 76 12.222 2.879 -3.291 1.00 75.30 C ATOM 1150 C ALA A 76 12.683 4.281 -3.663 1.00 43.33 C ATOM 1151 O ALA A 76 12.882 5.123 -2.788 1.00 71.03 O ATOM 1152 CB ALA A 76 10.955 2.889 -2.423 1.00 20.55 C ATOM 0 H ALA A 76 13.648 2.800 -1.787 1.00 70.33 H new ATOM 0 HA ALA A 76 11.992 2.350 -4.216 1.00 75.30 H new ATOM 0 HB1 ALA A 76 10.145 3.376 -2.966 1.00 20.55 H new ATOM 0 HB2 ALA A 76 10.668 1.864 -2.186 1.00 20.55 H new ATOM 0 HB3 ALA A 76 11.151 3.433 -1.499 1.00 20.55 H new ATOM 1158 N GLN A 77 12.896 4.507 -4.955 1.00 34.23 N ATOM 1159 CA GLN A 77 13.298 5.818 -5.476 1.00 51.31 C ATOM 1160 C GLN A 77 12.053 6.640 -5.848 1.00 12.24 C ATOM 1161 O GLN A 77 11.068 6.086 -6.364 1.00 53.11 O ATOM 1162 CB GLN A 77 14.226 5.646 -6.712 1.00 13.23 C ATOM 1163 CG GLN A 77 15.616 5.044 -6.401 1.00 44.22 C ATOM 1164 CD GLN A 77 16.483 5.950 -5.512 1.00 14.22 C ATOM 1165 OE1 GLN A 77 16.376 7.179 -5.548 1.00 54.35 O ATOM 1166 NE2 GLN A 77 17.348 5.361 -4.718 1.00 65.53 N ATOM 0 H GLN A 77 12.796 3.790 -5.674 1.00 34.23 H new ATOM 0 HA GLN A 77 13.851 6.351 -4.702 1.00 51.31 H new ATOM 0 HB2 GLN A 77 13.724 5.008 -7.440 1.00 13.23 H new ATOM 0 HB3 GLN A 77 14.364 6.619 -7.183 1.00 13.23 H new ATOM 0 HG2 GLN A 77 15.486 4.080 -5.909 1.00 44.22 H new ATOM 0 HG3 GLN A 77 16.141 4.855 -7.337 1.00 44.22 H new ATOM 0 HE21 GLN A 77 17.418 4.344 -4.706 1.00 65.53 H new ATOM 0 HE22 GLN A 77 17.949 5.921 -4.114 1.00 65.53 H new ATOM 1175 N LEU A 78 12.105 7.955 -5.578 1.00 44.24 N ATOM 1176 CA LEU A 78 11.057 8.900 -5.995 1.00 21.22 C ATOM 1177 C LEU A 78 10.964 8.928 -7.530 1.00 43.43 C ATOM 1178 O LEU A 78 9.861 8.966 -8.095 1.00 41.43 O ATOM 1179 CB LEU A 78 11.368 10.310 -5.397 1.00 14.23 C ATOM 1180 CG LEU A 78 10.294 11.441 -5.598 1.00 15.05 C ATOM 1181 CD1 LEU A 78 10.413 12.181 -6.954 1.00 34.43 C ATOM 1182 CD2 LEU A 78 8.880 10.872 -5.412 1.00 45.24 C ATOM 0 H LEU A 78 12.872 8.391 -5.066 1.00 44.24 H new ATOM 0 HA LEU A 78 10.086 8.582 -5.616 1.00 21.22 H new ATOM 0 HB2 LEU A 78 11.534 10.191 -4.326 1.00 14.23 H new ATOM 0 HB3 LEU A 78 12.307 10.658 -5.828 1.00 14.23 H new ATOM 0 HG LEU A 78 10.491 12.190 -4.831 1.00 15.05 H new ATOM 0 HD11 LEU A 78 9.639 12.946 -7.020 1.00 34.43 H new ATOM 0 HD12 LEU A 78 11.394 12.650 -7.028 1.00 34.43 H new ATOM 0 HD13 LEU A 78 10.289 11.468 -7.769 1.00 34.43 H new ATOM 0 HD21 LEU A 78 8.147 11.666 -5.554 1.00 45.24 H new ATOM 0 HD22 LEU A 78 8.706 10.083 -6.143 1.00 45.24 H new ATOM 0 HD23 LEU A 78 8.782 10.463 -4.406 1.00 45.24 H new ATOM 1194 N SER A 79 12.137 8.892 -8.176 1.00 25.13 N ATOM 1195 CA SER A 79 12.257 8.855 -9.631 1.00 0.45 C ATOM 1196 C SER A 79 11.540 7.619 -10.226 1.00 13.22 C ATOM 1197 O SER A 79 10.920 7.721 -11.290 1.00 11.33 O ATOM 1198 CB SER A 79 13.744 8.869 -10.038 1.00 20.11 C ATOM 1199 OG SER A 79 14.424 10.005 -9.523 1.00 63.51 O ATOM 0 H SER A 79 13.036 8.888 -7.694 1.00 25.13 H new ATOM 0 HA SER A 79 11.770 9.743 -10.035 1.00 0.45 H new ATOM 0 HB2 SER A 79 14.228 7.962 -9.676 1.00 20.11 H new ATOM 0 HB3 SER A 79 13.823 8.861 -11.125 1.00 20.11 H new ATOM 0 HG SER A 79 15.363 9.978 -9.801 1.00 63.51 H new ATOM 1205 N ASP A 80 11.619 6.466 -9.517 1.00 1.33 N ATOM 1206 CA ASP A 80 10.931 5.225 -9.932 1.00 30.24 C ATOM 1207 C ASP A 80 9.420 5.299 -9.682 1.00 73.44 C ATOM 1208 O ASP A 80 8.672 4.648 -10.394 1.00 53.41 O ATOM 1209 CB ASP A 80 11.537 3.963 -9.242 1.00 53.05 C ATOM 1210 CG ASP A 80 12.783 3.407 -9.967 1.00 53.20 C ATOM 1211 OD1 ASP A 80 12.641 2.891 -11.104 1.00 52.33 O ATOM 1212 OD2 ASP A 80 13.912 3.508 -9.429 1.00 10.01 O1- ATOM 0 H ASP A 80 12.154 6.373 -8.654 1.00 1.33 H new ATOM 0 HA ASP A 80 11.091 5.129 -11.006 1.00 30.24 H new ATOM 0 HB2 ASP A 80 11.804 4.212 -8.215 1.00 53.05 H new ATOM 0 HB3 ASP A 80 10.776 3.184 -9.193 1.00 53.05 H new ATOM 1217 N LEU A 81 8.962 6.045 -8.664 1.00 74.15 N ATOM 1218 CA LEU A 81 7.514 6.232 -8.442 1.00 5.11 C ATOM 1219 C LEU A 81 6.902 7.123 -9.538 1.00 21.15 C ATOM 1220 O LEU A 81 5.774 6.887 -9.974 1.00 13.13 O ATOM 1221 CB LEU A 81 7.215 6.779 -7.002 1.00 54.12 C ATOM 1222 CG LEU A 81 6.263 5.877 -6.156 1.00 51.30 C ATOM 1223 CD1 LEU A 81 6.130 6.378 -4.715 1.00 0.24 C ATOM 1224 CD2 LEU A 81 4.872 5.694 -6.822 1.00 3.20 C ATOM 0 H LEU A 81 9.560 6.523 -7.990 1.00 74.15 H new ATOM 0 HA LEU A 81 7.035 5.255 -8.510 1.00 5.11 H new ATOM 0 HB2 LEU A 81 8.158 6.894 -6.467 1.00 54.12 H new ATOM 0 HB3 LEU A 81 6.774 7.772 -7.088 1.00 54.12 H new ATOM 0 HG LEU A 81 6.729 4.892 -6.119 1.00 51.30 H new ATOM 0 HD11 LEU A 81 5.459 5.721 -4.162 1.00 0.24 H new ATOM 0 HD12 LEU A 81 7.110 6.379 -4.238 1.00 0.24 H new ATOM 0 HD13 LEU A 81 5.726 7.391 -4.718 1.00 0.24 H new ATOM 0 HD21 LEU A 81 4.248 5.059 -6.193 1.00 3.20 H new ATOM 0 HD22 LEU A 81 4.395 6.667 -6.941 1.00 3.20 H new ATOM 0 HD23 LEU A 81 4.995 5.228 -7.800 1.00 3.20 H new ATOM 1236 N PHE A 82 7.675 8.117 -10.001 1.00 24.12 N ATOM 1237 CA PHE A 82 7.245 9.018 -11.083 1.00 60.00 C ATOM 1238 C PHE A 82 7.317 8.281 -12.444 1.00 71.45 C ATOM 1239 O PHE A 82 6.494 8.519 -13.333 1.00 4.01 O ATOM 1240 CB PHE A 82 8.106 10.316 -11.079 1.00 43.43 C ATOM 1241 CG PHE A 82 7.569 11.423 -11.993 1.00 12.01 C ATOM 1242 CD1 PHE A 82 6.343 12.036 -11.717 1.00 13.30 C ATOM 1243 CD2 PHE A 82 8.273 11.846 -13.125 1.00 61.11 C ATOM 1244 CE1 PHE A 82 5.842 13.028 -12.545 1.00 43.04 C ATOM 1245 CE2 PHE A 82 7.769 12.839 -13.949 1.00 71.25 C ATOM 1246 CZ PHE A 82 6.554 13.428 -13.658 1.00 71.24 C ATOM 0 H PHE A 82 8.608 8.319 -9.640 1.00 24.12 H new ATOM 0 HA PHE A 82 6.209 9.314 -10.919 1.00 60.00 H new ATOM 0 HB2 PHE A 82 8.165 10.697 -10.060 1.00 43.43 H new ATOM 0 HB3 PHE A 82 9.122 10.067 -11.385 1.00 43.43 H new ATOM 0 HD1 PHE A 82 5.779 11.733 -10.847 1.00 13.30 H new ATOM 0 HD2 PHE A 82 9.224 11.392 -13.360 1.00 61.11 H new ATOM 0 HE1 PHE A 82 4.892 13.489 -12.319 1.00 43.04 H new ATOM 0 HE2 PHE A 82 8.326 13.153 -14.819 1.00 71.25 H new ATOM 0 HZ PHE A 82 6.161 14.201 -14.301 1.00 71.24 H new ATOM 1256 N ASN A 83 8.301 7.369 -12.575 1.00 71.43 N ATOM 1257 CA ASN A 83 8.505 6.545 -13.793 1.00 50.35 C ATOM 1258 C ASN A 83 7.524 5.351 -13.826 1.00 43.32 C ATOM 1259 O ASN A 83 7.135 4.870 -14.900 1.00 2.43 O ATOM 1260 CB ASN A 83 9.978 6.039 -13.836 1.00 25.24 C ATOM 1261 CG ASN A 83 10.338 5.262 -15.107 1.00 54.41 C ATOM 1262 OD1 ASN A 83 9.821 5.537 -16.191 1.00 3.24 O ATOM 1263 ND2 ASN A 83 11.226 4.290 -14.989 1.00 11.23 N ATOM 0 H ASN A 83 8.981 7.179 -11.839 1.00 71.43 H new ATOM 0 HA ASN A 83 8.308 7.161 -14.670 1.00 50.35 H new ATOM 0 HB2 ASN A 83 10.647 6.895 -13.745 1.00 25.24 H new ATOM 0 HB3 ASN A 83 10.157 5.401 -12.971 1.00 25.24 H new ATOM 0 HD21 ASN A 83 11.499 3.746 -15.808 1.00 11.23 H new ATOM 0 HD22 ASN A 83 11.638 4.084 -14.079 1.00 11.23 H new ATOM 1270 N HIS A 84 7.132 4.879 -12.635 1.00 15.15 N ATOM 1271 CA HIS A 84 6.218 3.739 -12.458 1.00 42.10 C ATOM 1272 C HIS A 84 5.090 4.187 -11.513 1.00 13.12 C ATOM 1273 O HIS A 84 5.148 3.921 -10.302 1.00 54.15 O ATOM 1274 CB HIS A 84 6.958 2.496 -11.883 1.00 72.20 C ATOM 1275 CG HIS A 84 8.201 2.089 -12.632 1.00 43.14 C ATOM 1276 ND1 HIS A 84 8.188 1.274 -13.744 1.00 55.03 N ATOM 1277 CD2 HIS A 84 9.505 2.422 -12.438 1.00 43.43 C ATOM 1278 CE1 HIS A 84 9.419 1.125 -14.192 1.00 31.22 C ATOM 1279 NE2 HIS A 84 10.234 1.808 -13.420 1.00 32.13 N ATOM 0 H HIS A 84 7.445 5.284 -11.753 1.00 15.15 H new ATOM 0 HA HIS A 84 5.812 3.440 -13.424 1.00 42.10 H new ATOM 0 HB2 HIS A 84 7.227 2.700 -10.847 1.00 72.20 H new ATOM 0 HB3 HIS A 84 6.267 1.653 -11.873 1.00 72.20 H new ATOM 0 HD2 HIS A 84 9.894 3.054 -11.654 1.00 43.43 H new ATOM 0 HE1 HIS A 84 9.709 0.539 -15.051 1.00 31.22 H new ATOM 0 HE2 HIS A 84 11.246 1.870 -13.534 1.00 32.13 H new ATOM 1288 N PRO A 85 4.073 4.943 -12.036 1.00 12.11 N ATOM 1289 CA PRO A 85 2.970 5.465 -11.209 1.00 14.33 C ATOM 1290 C PRO A 85 2.024 4.336 -10.758 1.00 63.32 C ATOM 1291 O PRO A 85 1.404 4.441 -9.698 1.00 54.33 O ATOM 1292 CB PRO A 85 2.269 6.504 -12.136 1.00 72.15 C ATOM 1293 CG PRO A 85 3.203 6.685 -13.305 1.00 11.34 C ATOM 1294 CD PRO A 85 3.912 5.364 -13.451 1.00 63.43 C ATOM 0 HA PRO A 85 3.310 5.919 -10.278 1.00 14.33 H new ATOM 0 HB2 PRO A 85 1.294 6.144 -12.463 1.00 72.15 H new ATOM 0 HB3 PRO A 85 2.103 7.447 -11.615 1.00 72.15 H new ATOM 0 HG2 PRO A 85 2.654 6.940 -14.212 1.00 11.34 H new ATOM 0 HG3 PRO A 85 3.911 7.494 -13.122 1.00 11.34 H new ATOM 0 HD2 PRO A 85 3.325 4.647 -14.026 1.00 63.43 H new ATOM 0 HD3 PRO A 85 4.872 5.470 -13.957 1.00 63.43 H new ATOM 1302 N ARG A 86 1.945 3.254 -11.570 1.00 35.33 N ATOM 1303 CA ARG A 86 1.193 2.033 -11.215 1.00 52.33 C ATOM 1304 C ARG A 86 1.856 1.318 -10.011 1.00 60.22 C ATOM 1305 O ARG A 86 3.085 1.349 -9.842 1.00 45.42 O ATOM 1306 CB ARG A 86 1.090 1.035 -12.412 1.00 5.20 C ATOM 1307 CG ARG A 86 -0.037 1.278 -13.441 1.00 44.40 C ATOM 1308 CD ARG A 86 0.124 2.563 -14.260 1.00 74.33 C ATOM 1309 NE ARG A 86 -0.863 2.630 -15.344 1.00 11.24 N ATOM 1310 CZ ARG A 86 -1.134 3.705 -16.089 1.00 15.32 C ATOM 1311 NH1 ARG A 86 -0.508 4.855 -15.901 1.00 11.03 N1+ ATOM 1312 NH2 ARG A 86 -2.078 3.619 -17.017 1.00 51.52 N ATOM 0 H ARG A 86 2.398 3.206 -12.482 1.00 35.33 H new ATOM 0 HA ARG A 86 0.185 2.350 -10.949 1.00 52.33 H new ATOM 0 HB2 ARG A 86 2.041 1.047 -12.944 1.00 5.20 H new ATOM 0 HB3 ARG A 86 0.965 0.032 -12.005 1.00 5.20 H new ATOM 0 HG2 ARG A 86 -0.079 0.429 -14.123 1.00 44.40 H new ATOM 0 HG3 ARG A 86 -0.991 1.313 -12.916 1.00 44.40 H new ATOM 0 HD2 ARG A 86 0.011 3.429 -13.608 1.00 74.33 H new ATOM 0 HD3 ARG A 86 1.130 2.607 -14.678 1.00 74.33 H new ATOM 0 HE ARG A 86 -1.389 1.780 -15.547 1.00 11.24 H new ATOM 0 HH11 ARG A 86 0.201 4.936 -15.173 1.00 11.03 H new ATOM 0 HH12 ARG A 86 -0.735 5.660 -16.485 1.00 11.03 H new ATOM 0 HH21 ARG A 86 -2.583 2.743 -17.152 1.00 51.52 H new ATOM 0 HH22 ARG A 86 -2.299 4.429 -17.596 1.00 51.52 H new ATOM 1326 N LEU A 87 1.011 0.633 -9.233 1.00 52.23 N ATOM 1327 CA LEU A 87 1.388 -0.028 -7.980 1.00 35.35 C ATOM 1328 C LEU A 87 2.369 -1.192 -8.231 1.00 4.43 C ATOM 1329 O LEU A 87 3.465 -1.218 -7.664 1.00 70.10 O ATOM 1330 CB LEU A 87 0.081 -0.483 -7.269 1.00 71.12 C ATOM 1331 CG LEU A 87 0.196 -0.996 -5.792 1.00 12.14 C ATOM 1332 CD1 LEU A 87 -1.143 -0.837 -5.054 1.00 51.01 C ATOM 1333 CD2 LEU A 87 0.677 -2.463 -5.713 1.00 40.12 C ATOM 0 H LEU A 87 0.024 0.521 -9.463 1.00 52.23 H new ATOM 0 HA LEU A 87 1.923 0.664 -7.330 1.00 35.35 H new ATOM 0 HB2 LEU A 87 -0.616 0.355 -7.280 1.00 71.12 H new ATOM 0 HB3 LEU A 87 -0.367 -1.277 -7.866 1.00 71.12 H new ATOM 0 HG LEU A 87 0.950 -0.379 -5.303 1.00 12.14 H new ATOM 0 HD11 LEU A 87 -1.040 -1.199 -4.031 1.00 51.01 H new ATOM 0 HD12 LEU A 87 -1.428 0.215 -5.039 1.00 51.01 H new ATOM 0 HD13 LEU A 87 -1.912 -1.414 -5.567 1.00 51.01 H new ATOM 0 HD21 LEU A 87 0.740 -2.770 -4.669 1.00 40.12 H new ATOM 0 HD22 LEU A 87 -0.029 -3.106 -6.238 1.00 40.12 H new ATOM 0 HD23 LEU A 87 1.660 -2.549 -6.176 1.00 40.12 H new ATOM 1345 N ALA A 88 1.970 -2.121 -9.120 1.00 11.20 N ATOM 1346 CA ALA A 88 2.706 -3.375 -9.383 1.00 54.51 C ATOM 1347 C ALA A 88 4.014 -3.117 -10.157 1.00 72.31 C ATOM 1348 O ALA A 88 4.985 -3.878 -10.024 1.00 71.01 O ATOM 1349 CB ALA A 88 1.805 -4.364 -10.146 1.00 4.35 C ATOM 0 H ALA A 88 1.123 -2.023 -9.680 1.00 11.20 H new ATOM 0 HA ALA A 88 2.981 -3.813 -8.423 1.00 54.51 H new ATOM 0 HB1 ALA A 88 2.355 -5.286 -10.336 1.00 4.35 H new ATOM 0 HB2 ALA A 88 0.921 -4.586 -9.549 1.00 4.35 H new ATOM 0 HB3 ALA A 88 1.500 -3.921 -11.094 1.00 4.35 H new ATOM 1355 N ASP A 89 4.014 -2.041 -10.961 1.00 21.05 N ATOM 1356 CA ASP A 89 5.181 -1.620 -11.768 1.00 73.42 C ATOM 1357 C ASP A 89 6.309 -1.104 -10.856 1.00 74.44 C ATOM 1358 O ASP A 89 7.492 -1.409 -11.067 1.00 30.21 O ATOM 1359 CB ASP A 89 4.762 -0.512 -12.777 1.00 52.41 C ATOM 1360 CG ASP A 89 3.751 -0.966 -13.851 1.00 34.03 C ATOM 1361 OD1 ASP A 89 3.944 -0.646 -15.050 1.00 34.35 O ATOM 1362 OD2 ASP A 89 2.753 -1.627 -13.503 1.00 52.34 O1- ATOM 0 H ASP A 89 3.203 -1.433 -11.073 1.00 21.05 H new ATOM 0 HA ASP A 89 5.549 -2.484 -12.322 1.00 73.42 H new ATOM 0 HB2 ASP A 89 4.332 0.322 -12.222 1.00 52.41 H new ATOM 0 HB3 ASP A 89 5.656 -0.136 -13.275 1.00 52.41 H new ATOM 1367 N PHE A 90 5.917 -0.310 -9.841 1.00 40.31 N ATOM 1368 CA PHE A 90 6.848 0.231 -8.835 1.00 64.41 C ATOM 1369 C PHE A 90 7.273 -0.862 -7.840 1.00 55.44 C ATOM 1370 O PHE A 90 8.424 -0.884 -7.378 1.00 71.35 O ATOM 1371 CB PHE A 90 6.204 1.431 -8.098 1.00 13.53 C ATOM 1372 CG PHE A 90 7.123 2.098 -7.081 1.00 70.33 C ATOM 1373 CD1 PHE A 90 6.763 2.196 -5.739 1.00 34.25 C ATOM 1374 CD2 PHE A 90 8.373 2.591 -7.468 1.00 61.20 C ATOM 1375 CE1 PHE A 90 7.608 2.791 -4.828 1.00 71.14 C ATOM 1376 CE2 PHE A 90 9.213 3.188 -6.548 1.00 55.13 C ATOM 1377 CZ PHE A 90 8.835 3.274 -5.230 1.00 2.52 C ATOM 0 H PHE A 90 4.948 -0.027 -9.697 1.00 40.31 H new ATOM 0 HA PHE A 90 7.744 0.583 -9.346 1.00 64.41 H new ATOM 0 HB2 PHE A 90 5.894 2.173 -8.834 1.00 13.53 H new ATOM 0 HB3 PHE A 90 5.302 1.091 -7.589 1.00 13.53 H new ATOM 0 HD1 PHE A 90 5.813 1.802 -5.410 1.00 34.25 H new ATOM 0 HD2 PHE A 90 8.685 2.504 -8.498 1.00 61.20 H new ATOM 0 HE1 PHE A 90 7.308 2.879 -3.794 1.00 71.14 H new ATOM 0 HE2 PHE A 90 10.166 3.587 -6.864 1.00 55.13 H new ATOM 0 HZ PHE A 90 9.501 3.721 -4.507 1.00 2.52 H new ATOM 1387 N ALA A 91 6.334 -1.779 -7.543 1.00 44.42 N ATOM 1388 CA ALA A 91 6.571 -2.926 -6.648 1.00 12.33 C ATOM 1389 C ALA A 91 7.701 -3.824 -7.195 1.00 0.10 C ATOM 1390 O ALA A 91 8.488 -4.386 -6.426 1.00 73.13 O ATOM 1391 CB ALA A 91 5.275 -3.725 -6.456 1.00 43.22 C ATOM 0 H ALA A 91 5.386 -1.745 -7.919 1.00 44.42 H new ATOM 0 HA ALA A 91 6.889 -2.549 -5.676 1.00 12.33 H new ATOM 0 HB1 ALA A 91 5.463 -4.570 -5.793 1.00 43.22 H new ATOM 0 HB2 ALA A 91 4.513 -3.082 -6.017 1.00 43.22 H new ATOM 0 HB3 ALA A 91 4.927 -4.092 -7.422 1.00 43.22 H new ATOM 1397 N ALA A 92 7.779 -3.914 -8.540 1.00 44.44 N ATOM 1398 CA ALA A 92 8.814 -4.686 -9.253 1.00 0.22 C ATOM 1399 C ALA A 92 10.200 -4.013 -9.150 1.00 24.23 C ATOM 1400 O ALA A 92 11.223 -4.701 -9.059 1.00 22.24 O ATOM 1401 CB ALA A 92 8.414 -4.850 -10.728 1.00 12.21 C ATOM 0 H ALA A 92 7.120 -3.449 -9.164 1.00 44.44 H new ATOM 0 HA ALA A 92 8.888 -5.666 -8.782 1.00 0.22 H new ATOM 0 HB1 ALA A 92 9.181 -5.421 -11.252 1.00 12.21 H new ATOM 0 HB2 ALA A 92 7.463 -5.378 -10.790 1.00 12.21 H new ATOM 0 HB3 ALA A 92 8.315 -3.868 -11.189 1.00 12.21 H new ATOM 1407 N THR A 93 10.219 -2.660 -9.169 1.00 0.21 N ATOM 1408 CA THR A 93 11.467 -1.862 -9.157 1.00 51.10 C ATOM 1409 C THR A 93 12.010 -1.623 -7.732 1.00 21.53 C ATOM 1410 O THR A 93 12.997 -0.896 -7.556 1.00 35.52 O ATOM 1411 CB THR A 93 11.278 -0.505 -9.934 1.00 63.43 C ATOM 1412 OG1 THR A 93 10.113 0.207 -9.473 1.00 62.22 O ATOM 1413 CG2 THR A 93 11.139 -0.742 -11.444 1.00 1.34 C ATOM 0 H THR A 93 9.372 -2.092 -9.193 1.00 0.21 H new ATOM 0 HA THR A 93 12.221 -2.452 -9.678 1.00 51.10 H new ATOM 0 HB THR A 93 12.169 0.092 -9.739 1.00 63.43 H new ATOM 0 HG1 THR A 93 9.752 -0.236 -8.677 1.00 62.22 H new ATOM 0 HG21 THR A 93 11.010 0.214 -11.952 1.00 1.34 H new ATOM 0 HG22 THR A 93 12.036 -1.234 -11.819 1.00 1.34 H new ATOM 0 HG23 THR A 93 10.272 -1.374 -11.635 1.00 1.34 H new ATOM 1421 N LEU A 94 11.387 -2.261 -6.721 1.00 22.25 N ATOM 1422 CA LEU A 94 11.918 -2.270 -5.340 1.00 5.30 C ATOM 1423 C LEU A 94 13.139 -3.213 -5.243 1.00 63.41 C ATOM 1424 O LEU A 94 13.264 -4.176 -6.015 1.00 51.23 O ATOM 1425 CB LEU A 94 10.821 -2.688 -4.328 1.00 35.43 C ATOM 1426 CG LEU A 94 9.573 -1.750 -4.239 1.00 1.41 C ATOM 1427 CD1 LEU A 94 8.578 -2.252 -3.175 1.00 10.34 C ATOM 1428 CD2 LEU A 94 9.976 -0.277 -3.997 1.00 72.11 C ATOM 0 H LEU A 94 10.515 -2.778 -6.834 1.00 22.25 H new ATOM 0 HA LEU A 94 12.238 -1.259 -5.088 1.00 5.30 H new ATOM 0 HB2 LEU A 94 10.479 -3.690 -4.587 1.00 35.43 H new ATOM 0 HB3 LEU A 94 11.274 -2.752 -3.338 1.00 35.43 H new ATOM 0 HG LEU A 94 9.068 -1.783 -5.205 1.00 1.41 H new ATOM 0 HD11 LEU A 94 7.720 -1.581 -3.134 1.00 10.34 H new ATOM 0 HD12 LEU A 94 8.242 -3.256 -3.436 1.00 10.34 H new ATOM 0 HD13 LEU A 94 9.067 -2.275 -2.201 1.00 10.34 H new ATOM 0 HD21 LEU A 94 9.080 0.341 -3.942 1.00 72.11 H new ATOM 0 HD22 LEU A 94 10.528 -0.200 -3.060 1.00 72.11 H new ATOM 0 HD23 LEU A 94 10.604 0.068 -4.818 1.00 72.11 H new ATOM 1440 N ARG A 95 14.051 -2.910 -4.309 1.00 33.33 N ATOM 1441 CA ARG A 95 15.296 -3.687 -4.093 1.00 42.55 C ATOM 1442 C ARG A 95 15.419 -4.046 -2.599 1.00 0.13 C ATOM 1443 O ARG A 95 15.297 -3.162 -1.759 1.00 74.40 O ATOM 1444 CB ARG A 95 16.528 -2.832 -4.523 1.00 11.44 C ATOM 1445 CG ARG A 95 16.471 -2.259 -5.960 1.00 3.42 C ATOM 1446 CD ARG A 95 17.558 -1.198 -6.216 1.00 31.42 C ATOM 1447 NE ARG A 95 17.531 -0.682 -7.606 1.00 14.40 N ATOM 1448 CZ ARG A 95 17.240 0.582 -7.976 1.00 34.01 C ATOM 1449 NH1 ARG A 95 16.916 1.509 -7.082 1.00 45.31 N1+ ATOM 1450 NH2 ARG A 95 17.325 0.925 -9.250 1.00 30.53 N ATOM 0 H ARG A 95 13.953 -2.117 -3.675 1.00 33.33 H new ATOM 0 HA ARG A 95 15.263 -4.599 -4.689 1.00 42.55 H new ATOM 0 HB2 ARG A 95 16.635 -2.003 -3.824 1.00 11.44 H new ATOM 0 HB3 ARG A 95 17.424 -3.445 -4.430 1.00 11.44 H new ATOM 0 HG2 ARG A 95 16.586 -3.072 -6.677 1.00 3.42 H new ATOM 0 HG3 ARG A 95 15.489 -1.818 -6.133 1.00 3.42 H new ATOM 0 HD2 ARG A 95 17.423 -0.369 -5.521 1.00 31.42 H new ATOM 0 HD3 ARG A 95 18.538 -1.629 -6.011 1.00 31.42 H new ATOM 0 HE ARG A 95 17.753 -1.343 -8.350 1.00 14.40 H new ATOM 0 HH11 ARG A 95 16.883 1.272 -6.090 1.00 45.31 H new ATOM 0 HH12 ARG A 95 16.700 2.458 -7.387 1.00 45.31 H new ATOM 0 HH21 ARG A 95 17.609 0.236 -9.946 1.00 30.53 H new ATOM 0 HH22 ARG A 95 17.106 1.879 -9.537 1.00 30.53 H new ATOM 1464 N LYS A 96 15.680 -5.319 -2.262 1.00 73.11 N ATOM 1465 CA LYS A 96 15.878 -5.734 -0.857 1.00 72.24 C ATOM 1466 C LYS A 96 17.076 -4.981 -0.242 1.00 33.53 C ATOM 1467 O LYS A 96 18.236 -5.240 -0.576 1.00 35.13 O ATOM 1468 CB LYS A 96 16.036 -7.281 -0.732 1.00 3.24 C ATOM 1469 CG LYS A 96 16.292 -7.820 0.707 1.00 43.30 C ATOM 1470 CD LYS A 96 15.295 -7.309 1.789 1.00 3.25 C ATOM 1471 CE LYS A 96 13.824 -7.665 1.505 1.00 62.43 C ATOM 1472 NZ LYS A 96 13.594 -9.131 1.484 1.00 22.24 N1+ ATOM 0 H LYS A 96 15.759 -6.079 -2.938 1.00 73.11 H new ATOM 0 HA LYS A 96 14.986 -5.467 -0.291 1.00 72.24 H new ATOM 0 HB2 LYS A 96 15.134 -7.752 -1.122 1.00 3.24 H new ATOM 0 HB3 LYS A 96 16.861 -7.596 -1.370 1.00 3.24 H new ATOM 0 HG2 LYS A 96 16.252 -8.909 0.683 1.00 43.30 H new ATOM 0 HG3 LYS A 96 17.303 -7.545 1.007 1.00 43.30 H new ATOM 0 HD2 LYS A 96 15.579 -7.726 2.755 1.00 3.25 H new ATOM 0 HD3 LYS A 96 15.387 -6.226 1.870 1.00 3.25 H new ATOM 0 HE2 LYS A 96 13.189 -7.211 2.266 1.00 62.43 H new ATOM 0 HE3 LYS A 96 13.528 -7.239 0.546 1.00 62.43 H new ATOM 0 HZ1 LYS A 96 12.590 -9.322 1.289 1.00 22.24 H new ATOM 0 HZ2 LYS A 96 14.179 -9.564 0.741 1.00 22.24 H new ATOM 0 HZ3 LYS A 96 13.851 -9.536 2.407 1.00 22.24 H new ATOM 1486 N THR A 97 16.735 -4.025 0.634 1.00 64.33 N ATOM 1487 CA THR A 97 17.673 -3.100 1.265 1.00 24.42 C ATOM 1488 C THR A 97 18.439 -3.802 2.398 1.00 43.32 C ATOM 1489 O THR A 97 17.834 -4.515 3.213 1.00 4.33 O ATOM 1490 CB THR A 97 16.895 -1.851 1.820 1.00 24.15 C ATOM 1491 OG1 THR A 97 16.011 -1.342 0.810 1.00 55.25 O ATOM 1492 CG2 THR A 97 17.829 -0.714 2.270 1.00 60.14 C ATOM 0 H THR A 97 15.770 -3.874 0.928 1.00 64.33 H new ATOM 0 HA THR A 97 18.396 -2.765 0.521 1.00 24.42 H new ATOM 0 HB THR A 97 16.340 -2.193 2.693 1.00 24.15 H new ATOM 0 HG1 THR A 97 15.527 -0.565 1.160 1.00 55.25 H new ATOM 0 HG21 THR A 97 17.234 0.120 2.643 1.00 60.14 H new ATOM 0 HG22 THR A 97 18.485 -1.074 3.062 1.00 60.14 H new ATOM 0 HG23 THR A 97 18.430 -0.381 1.424 1.00 60.14 H new