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=-0.12,f=-0.47) USER MOD Set 1.2: A 84 HIS : no HD1:sc= -0.119 X(o=-0.12,f=0) USER MOD Set 2.1: A 47 THR OG1 : rot 180:sc= -0.912 USER MOD Set 2.2: A 50 THR OG1 : rot -140:sc= 0.681 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0375 X(o=-0.037,f=-0.33) USER MOD Single : A 38 GLN : amide:sc= -3.39! K(o=-3.4!,f=-4) USER MOD Single : A 39 GLN : amide:sc= 0.147 X(o=0.15,f=-0.035) USER MOD Single : A 42 SER OG : rot -9:sc= 0.054 USER MOD Single : A 43 THR OG1 : rot -84:sc= -0.389 USER MOD Single : A 45 ASN : amide:sc= 0.0295 K(o=0.029,f=-3.8!) USER MOD Single : A 54 GLN : amide:sc=-0.00536 X(o=-0.0054,f=-0.0054) USER MOD Single : A 55 GLN : amide:sc= -0.0725 K(o=-0.072,f=-1.2) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 62:sc= 1.08 USER MOD Single : A 66 THR OG1 : rot -83:sc= 0.424 USER MOD Single : A 68 GLN : amide:sc= -0.108 K(o=-0.11,f=-1.8) USER MOD Single : A 70 HIS : no HD1:sc= -0.191 X(o=-0.19,f=-0.43) USER MOD Single : A 71 GLN : amide:sc= -0.171 X(o=-0.17,f=0) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 GLN : amide:sc= 0.116 X(o=0.12,f=-0.03) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD Single : A 93 THR OG1 : rot -33:sc= 0.29 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 -6.914 -6.519 -7.284 1.00 70.13 N ATOM 354 CA LEU A 24 -6.457 -6.309 -5.891 1.00 15.42 C ATOM 355 C LEU A 24 -5.061 -6.964 -5.689 1.00 54.23 C ATOM 356 O LEU A 24 -4.910 -8.152 -5.974 1.00 53.50 O ATOM 357 CB LEU A 24 -7.505 -6.891 -4.899 1.00 23.13 C ATOM 358 CG LEU A 24 -7.277 -6.593 -3.379 1.00 54.24 C ATOM 359 CD1 LEU A 24 -7.467 -5.093 -3.054 1.00 23.24 C ATOM 360 CD2 LEU A 24 -8.182 -7.480 -2.491 1.00 25.41 C ATOM 0 HA LEU A 24 -6.361 -5.241 -5.694 1.00 15.42 H new ATOM 0 HB2 LEU A 24 -8.486 -6.507 -5.177 1.00 23.13 H new ATOM 0 HB3 LEU A 24 -7.536 -7.972 -5.033 1.00 23.13 H new ATOM 0 HG LEU A 24 -6.241 -6.844 -3.152 1.00 54.24 H new ATOM 0 HD11 LEU A 24 -7.300 -4.927 -1.990 1.00 23.24 H new ATOM 0 HD12 LEU A 24 -6.754 -4.503 -3.629 1.00 23.24 H new ATOM 0 HD13 LEU A 24 -8.481 -4.790 -3.314 1.00 23.24 H new ATOM 0 HD21 LEU A 24 -8.000 -7.249 -1.441 1.00 25.41 H new ATOM 0 HD22 LEU A 24 -9.228 -7.286 -2.729 1.00 25.41 H new ATOM 0 HD23 LEU A 24 -7.956 -8.530 -2.676 1.00 25.41 H new ATOM 372 N PRO A 25 -4.029 -6.187 -5.199 1.00 3.20 N ATOM 373 CA PRO A 25 -2.596 -6.617 -5.175 1.00 15.23 C ATOM 374 C PRO A 25 -2.353 -8.008 -4.541 1.00 10.44 C ATOM 375 O PRO A 25 -2.732 -8.262 -3.393 1.00 65.24 O ATOM 376 CB PRO A 25 -1.914 -5.497 -4.357 1.00 54.21 C ATOM 377 CG PRO A 25 -2.761 -4.294 -4.621 1.00 73.12 C ATOM 378 CD PRO A 25 -4.173 -4.819 -4.623 1.00 44.30 C ATOM 0 HA PRO A 25 -2.203 -6.741 -6.184 1.00 15.23 H new ATOM 0 HB2 PRO A 25 -1.884 -5.739 -3.295 1.00 54.21 H new ATOM 0 HB3 PRO A 25 -0.884 -5.339 -4.677 1.00 54.21 H new ATOM 0 HG2 PRO A 25 -2.621 -3.534 -3.852 1.00 73.12 H new ATOM 0 HG3 PRO A 25 -2.508 -3.832 -5.575 1.00 73.12 H new ATOM 0 HD2 PRO A 25 -4.593 -4.848 -3.618 1.00 44.30 H new ATOM 0 HD3 PRO A 25 -4.833 -4.196 -5.226 1.00 44.30 H new ATOM 386 N GLN A 26 -1.715 -8.883 -5.326 1.00 23.25 N ATOM 387 CA GLN A 26 -1.434 -10.281 -4.967 1.00 65.11 C ATOM 388 C GLN A 26 0.089 -10.498 -4.942 1.00 1.14 C ATOM 389 O GLN A 26 0.761 -10.319 -5.967 1.00 24.32 O ATOM 390 CB GLN A 26 -2.111 -11.227 -6.004 1.00 40.32 C ATOM 391 CG GLN A 26 -3.649 -11.185 -6.003 1.00 4.01 C ATOM 392 CD GLN A 26 -4.294 -11.949 -7.160 1.00 1.43 C ATOM 393 OE1 GLN A 26 -4.537 -13.152 -7.067 1.00 43.54 O ATOM 394 NE2 GLN A 26 -4.586 -11.256 -8.253 1.00 74.32 N ATOM 0 H GLN A 26 -1.370 -8.634 -6.253 1.00 23.25 H new ATOM 0 HA GLN A 26 -1.837 -10.505 -3.979 1.00 65.11 H new ATOM 0 HB2 GLN A 26 -1.754 -10.966 -7.000 1.00 40.32 H new ATOM 0 HB3 GLN A 26 -1.789 -12.250 -5.808 1.00 40.32 H new ATOM 0 HG2 GLN A 26 -4.013 -11.597 -5.062 1.00 4.01 H new ATOM 0 HG3 GLN A 26 -3.974 -10.145 -6.042 1.00 4.01 H new ATOM 0 HE21 GLN A 26 -4.371 -10.260 -8.298 1.00 74.32 H new ATOM 0 HE22 GLN A 26 -5.025 -11.719 -9.049 1.00 74.32 H new ATOM 403 N GLY A 27 0.620 -10.864 -3.764 1.00 31.41 N ATOM 404 CA GLY A 27 2.060 -11.066 -3.564 1.00 21.34 C ATOM 405 C GLY A 27 2.566 -10.250 -2.387 1.00 51.41 C ATOM 406 O GLY A 27 1.907 -9.291 -1.987 1.00 3.13 O ATOM 0 H GLY A 27 0.062 -11.027 -2.926 1.00 31.41 H new ATOM 0 HA2 GLY A 27 2.262 -12.123 -3.392 1.00 21.34 H new ATOM 0 HA3 GLY A 27 2.600 -10.781 -4.467 1.00 21.34 H new ATOM 410 N ASP A 28 3.736 -10.629 -1.841 1.00 13.12 N ATOM 411 CA ASP A 28 4.330 -9.978 -0.644 1.00 41.31 C ATOM 412 C ASP A 28 4.691 -8.506 -0.898 1.00 24.25 C ATOM 413 O ASP A 28 4.413 -7.647 -0.055 1.00 13.01 O ATOM 414 CB ASP A 28 5.589 -10.751 -0.152 1.00 22.33 C ATOM 415 CG ASP A 28 5.245 -12.072 0.552 1.00 52.42 C ATOM 416 OD1 ASP A 28 5.405 -12.167 1.790 1.00 1.20 O ATOM 417 OD2 ASP A 28 4.783 -13.012 -0.127 1.00 45.23 O1- ATOM 0 H ASP A 28 4.301 -11.393 -2.212 1.00 13.12 H new ATOM 0 HA ASP A 28 3.566 -10.006 0.133 1.00 41.31 H new ATOM 0 HB2 ASP A 28 6.237 -10.958 -1.003 1.00 22.33 H new ATOM 0 HB3 ASP A 28 6.153 -10.117 0.532 1.00 22.33 H new ATOM 422 N ILE A 29 5.315 -8.233 -2.054 1.00 45.12 N ATOM 423 CA ILE A 29 5.754 -6.875 -2.419 1.00 72.23 C ATOM 424 C ILE A 29 4.527 -5.998 -2.740 1.00 33.44 C ATOM 425 O ILE A 29 4.431 -4.858 -2.286 1.00 40.41 O ATOM 426 CB ILE A 29 6.746 -6.879 -3.644 1.00 73.14 C ATOM 427 CG1 ILE A 29 7.915 -7.894 -3.428 1.00 61.55 C ATOM 428 CG2 ILE A 29 7.304 -5.460 -3.912 1.00 44.52 C ATOM 429 CD1 ILE A 29 8.790 -7.636 -2.209 1.00 22.02 C ATOM 0 H ILE A 29 5.529 -8.940 -2.758 1.00 45.12 H new ATOM 0 HA ILE A 29 6.292 -6.463 -1.565 1.00 72.23 H new ATOM 0 HB ILE A 29 6.181 -7.197 -4.520 1.00 73.14 H new ATOM 0 HG12 ILE A 29 7.493 -8.895 -3.345 1.00 61.55 H new ATOM 0 HG13 ILE A 29 8.548 -7.887 -4.316 1.00 61.55 H new ATOM 0 HG21 ILE A 29 7.986 -5.492 -4.762 1.00 44.52 H new ATOM 0 HG22 ILE A 29 6.480 -4.781 -4.132 1.00 44.52 H new ATOM 0 HG23 ILE A 29 7.840 -5.107 -3.031 1.00 44.52 H new ATOM 0 HD11 ILE A 29 9.569 -8.397 -2.153 1.00 22.02 H new ATOM 0 HD12 ILE A 29 9.250 -6.651 -2.293 1.00 22.02 H new ATOM 0 HD13 ILE A 29 8.179 -7.675 -1.307 1.00 22.02 H new ATOM 441 N GLU A 30 3.572 -6.587 -3.481 1.00 34.21 N ATOM 442 CA GLU A 30 2.366 -5.889 -3.950 1.00 13.43 C ATOM 443 C GLU A 30 1.467 -5.495 -2.764 1.00 61.33 C ATOM 444 O GLU A 30 0.984 -4.364 -2.704 1.00 22.24 O ATOM 445 CB GLU A 30 1.580 -6.767 -4.968 1.00 74.55 C ATOM 446 CG GLU A 30 2.294 -7.031 -6.323 1.00 75.30 C ATOM 447 CD GLU A 30 3.598 -7.847 -6.198 1.00 21.25 C ATOM 448 OE1 GLU A 30 3.547 -8.971 -5.660 1.00 53.31 O ATOM 449 OE2 GLU A 30 4.674 -7.374 -6.622 1.00 11.23 O1- ATOM 0 H GLU A 30 3.617 -7.564 -3.771 1.00 34.21 H new ATOM 0 HA GLU A 30 2.679 -4.977 -4.458 1.00 13.43 H new ATOM 0 HB2 GLU A 30 1.363 -7.727 -4.500 1.00 74.55 H new ATOM 0 HB3 GLU A 30 0.623 -6.287 -5.170 1.00 74.55 H new ATOM 0 HG2 GLU A 30 1.609 -7.560 -6.986 1.00 75.30 H new ATOM 0 HG3 GLU A 30 2.520 -6.075 -6.795 1.00 75.30 H new ATOM 456 N LYS A 31 1.279 -6.438 -1.807 1.00 42.42 N ATOM 457 CA LYS A 31 0.428 -6.209 -0.620 1.00 20.43 C ATOM 458 C LYS A 31 1.087 -5.211 0.351 1.00 72.31 C ATOM 459 O LYS A 31 0.388 -4.523 1.099 1.00 64.23 O ATOM 460 CB LYS A 31 0.114 -7.540 0.131 1.00 51.54 C ATOM 461 CG LYS A 31 1.297 -8.124 0.942 1.00 73.43 C ATOM 462 CD LYS A 31 0.933 -9.394 1.741 1.00 15.44 C ATOM 463 CE LYS A 31 2.102 -9.901 2.604 1.00 1.21 C ATOM 464 NZ LYS A 31 1.733 -11.121 3.371 1.00 24.03 N1+ ATOM 0 H LYS A 31 1.707 -7.363 -1.838 1.00 42.42 H new ATOM 0 HA LYS A 31 -0.510 -5.788 -0.981 1.00 20.43 H new ATOM 0 HB2 LYS A 31 -0.723 -7.370 0.808 1.00 51.54 H new ATOM 0 HB3 LYS A 31 -0.211 -8.283 -0.597 1.00 51.54 H new ATOM 0 HG2 LYS A 31 2.115 -8.356 0.260 1.00 73.43 H new ATOM 0 HG3 LYS A 31 1.664 -7.364 1.632 1.00 73.43 H new ATOM 0 HD2 LYS A 31 0.077 -9.183 2.382 1.00 15.44 H new ATOM 0 HD3 LYS A 31 0.628 -10.180 1.050 1.00 15.44 H new ATOM 0 HE2 LYS A 31 2.958 -10.118 1.965 1.00 1.21 H new ATOM 0 HE3 LYS A 31 2.411 -9.117 3.295 1.00 1.21 H new ATOM 0 HZ1 LYS A 31 2.546 -11.432 3.940 1.00 24.03 H new ATOM 0 HZ2 LYS A 31 0.932 -10.907 3.999 1.00 24.03 H new ATOM 0 HZ3 LYS A 31 1.463 -11.878 2.711 1.00 24.03 H new ATOM 478 N GLN A 32 2.442 -5.172 0.343 1.00 51.34 N ATOM 479 CA GLN A 32 3.228 -4.263 1.183 1.00 62.33 C ATOM 480 C GLN A 32 3.000 -2.817 0.731 1.00 21.14 C ATOM 481 O GLN A 32 2.514 -1.993 1.509 1.00 14.51 O ATOM 482 CB GLN A 32 4.736 -4.640 1.123 1.00 61.30 C ATOM 483 CG GLN A 32 5.646 -3.823 2.064 1.00 31.30 C ATOM 484 CD GLN A 32 5.314 -4.003 3.554 1.00 61.40 C ATOM 485 OE1 GLN A 32 4.849 -5.062 3.984 1.00 73.41 O ATOM 486 NE2 GLN A 32 5.550 -2.975 4.354 1.00 35.14 N ATOM 0 H GLN A 32 3.012 -5.775 -0.250 1.00 51.34 H new ATOM 0 HA GLN A 32 2.903 -4.356 2.219 1.00 62.33 H new ATOM 0 HB2 GLN A 32 4.842 -5.697 1.366 1.00 61.30 H new ATOM 0 HB3 GLN A 32 5.088 -4.512 0.099 1.00 61.30 H new ATOM 0 HG2 GLN A 32 6.683 -4.113 1.894 1.00 31.30 H new ATOM 0 HG3 GLN A 32 5.564 -2.767 1.808 1.00 31.30 H new ATOM 0 HE21 GLN A 32 5.935 -2.110 3.973 1.00 35.14 H new ATOM 0 HE22 GLN A 32 5.347 -3.048 5.351 1.00 35.14 H new ATOM 495 N VAL A 33 3.303 -2.564 -0.559 1.00 55.22 N ATOM 496 CA VAL A 33 3.119 -1.257 -1.212 1.00 63.40 C ATOM 497 C VAL A 33 1.653 -0.790 -1.095 1.00 62.45 C ATOM 498 O VAL A 33 1.386 0.365 -0.753 1.00 21.44 O ATOM 499 CB VAL A 33 3.541 -1.332 -2.728 1.00 20.12 C ATOM 500 CG1 VAL A 33 3.285 -0.002 -3.467 1.00 14.22 C ATOM 501 CG2 VAL A 33 5.020 -1.758 -2.862 1.00 32.25 C ATOM 0 H VAL A 33 3.688 -3.274 -1.183 1.00 55.22 H new ATOM 0 HA VAL A 33 3.757 -0.533 -0.705 1.00 63.40 H new ATOM 0 HB VAL A 33 2.916 -2.089 -3.202 1.00 20.12 H new ATOM 0 HG11 VAL A 33 3.591 -0.100 -4.509 1.00 14.22 H new ATOM 0 HG12 VAL A 33 2.223 0.241 -3.422 1.00 14.22 H new ATOM 0 HG13 VAL A 33 3.860 0.794 -2.993 1.00 14.22 H new ATOM 0 HG21 VAL A 33 5.291 -1.804 -3.917 1.00 32.25 H new ATOM 0 HG22 VAL A 33 5.655 -1.032 -2.355 1.00 32.25 H new ATOM 0 HG23 VAL A 33 5.158 -2.740 -2.409 1.00 32.25 H new ATOM 511 N ALA A 34 0.724 -1.738 -1.318 1.00 42.41 N ATOM 512 CA ALA A 34 -0.721 -1.492 -1.245 1.00 41.32 C ATOM 513 C ALA A 34 -1.140 -0.977 0.132 1.00 23.24 C ATOM 514 O ALA A 34 -1.737 0.098 0.233 1.00 71.30 O ATOM 515 CB ALA A 34 -1.490 -2.766 -1.586 1.00 32.45 C ATOM 0 H ALA A 34 0.961 -2.701 -1.555 1.00 42.41 H new ATOM 0 HA ALA A 34 -0.961 -0.719 -1.975 1.00 41.32 H new ATOM 0 HB1 ALA A 34 -2.561 -2.571 -1.528 1.00 32.45 H new ATOM 0 HB2 ALA A 34 -1.233 -3.087 -2.596 1.00 32.45 H new ATOM 0 HB3 ALA A 34 -1.226 -3.551 -0.878 1.00 32.45 H new ATOM 521 N ALA A 35 -0.760 -1.736 1.185 1.00 65.11 N ATOM 522 CA ALA A 35 -1.105 -1.421 2.583 1.00 53.42 C ATOM 523 C ALA A 35 -0.648 -0.007 2.973 1.00 23.11 C ATOM 524 O ALA A 35 -1.338 0.689 3.718 1.00 22.43 O ATOM 525 CB ALA A 35 -0.493 -2.462 3.529 1.00 13.22 C ATOM 0 H ALA A 35 -0.204 -2.585 1.085 1.00 65.11 H new ATOM 0 HA ALA A 35 -2.191 -1.454 2.674 1.00 53.42 H new ATOM 0 HB1 ALA A 35 -0.756 -2.217 4.558 1.00 13.22 H new ATOM 0 HB2 ALA A 35 -0.879 -3.451 3.281 1.00 13.22 H new ATOM 0 HB3 ALA A 35 0.592 -2.459 3.421 1.00 13.22 H new ATOM 531 N LEU A 36 0.511 0.407 2.421 1.00 15.54 N ATOM 532 CA LEU A 36 1.076 1.750 2.634 1.00 31.03 C ATOM 533 C LEU A 36 0.202 2.822 1.949 1.00 71.02 C ATOM 534 O LEU A 36 -0.084 3.857 2.536 1.00 43.20 O ATOM 535 CB LEU A 36 2.531 1.808 2.094 1.00 61.34 C ATOM 536 CG LEU A 36 3.511 0.741 2.678 1.00 63.04 C ATOM 537 CD1 LEU A 36 4.892 0.817 2.003 1.00 33.13 C ATOM 538 CD2 LEU A 36 3.626 0.841 4.216 1.00 1.31 C ATOM 0 H LEU A 36 1.080 -0.183 1.815 1.00 15.54 H new ATOM 0 HA LEU A 36 1.091 1.956 3.704 1.00 31.03 H new ATOM 0 HB2 LEU A 36 2.502 1.694 1.010 1.00 61.34 H new ATOM 0 HB3 LEU A 36 2.937 2.799 2.300 1.00 61.34 H new ATOM 0 HG LEU A 36 3.088 -0.238 2.454 1.00 63.04 H new ATOM 0 HD11 LEU A 36 5.549 0.061 2.433 1.00 33.13 H new ATOM 0 HD12 LEU A 36 4.784 0.638 0.933 1.00 33.13 H new ATOM 0 HD13 LEU A 36 5.322 1.806 2.164 1.00 33.13 H new ATOM 0 HD21 LEU A 36 4.317 0.081 4.579 1.00 1.31 H new ATOM 0 HD22 LEU A 36 3.996 1.829 4.490 1.00 1.31 H new ATOM 0 HD23 LEU A 36 2.645 0.684 4.665 1.00 1.31 H new ATOM 550 N TRP A 37 -0.246 2.533 0.712 1.00 54.24 N ATOM 551 CA TRP A 37 -1.091 3.456 -0.080 1.00 63.41 C ATOM 552 C TRP A 37 -2.472 3.685 0.583 1.00 52.10 C ATOM 553 O TRP A 37 -3.038 4.774 0.462 1.00 22.01 O ATOM 554 CB TRP A 37 -1.267 2.936 -1.534 1.00 51.25 C ATOM 555 CG TRP A 37 -0.032 3.023 -2.419 1.00 1.21 C ATOM 556 CD1 TRP A 37 1.285 3.093 -2.037 1.00 55.02 C ATOM 557 CD2 TRP A 37 -0.022 3.038 -3.853 1.00 50.52 C ATOM 558 NE1 TRP A 37 2.097 3.134 -3.143 1.00 24.54 N ATOM 559 CE2 TRP A 37 1.319 3.104 -4.269 1.00 12.12 C ATOM 560 CE3 TRP A 37 -1.026 3.016 -4.826 1.00 72.34 C ATOM 561 CZ2 TRP A 37 1.686 3.132 -5.614 1.00 41.23 C ATOM 562 CZ3 TRP A 37 -0.661 3.040 -6.158 1.00 70.12 C ATOM 563 CH2 TRP A 37 0.684 3.094 -6.542 1.00 52.25 C ATOM 0 H TRP A 37 -0.035 1.658 0.233 1.00 54.24 H new ATOM 0 HA TRP A 37 -0.576 4.416 -0.112 1.00 63.41 H new ATOM 0 HB2 TRP A 37 -1.589 1.895 -1.492 1.00 51.25 H new ATOM 0 HB3 TRP A 37 -2.071 3.499 -2.007 1.00 51.25 H new ATOM 0 HD1 TRP A 37 1.632 3.113 -1.014 1.00 55.02 H new ATOM 0 HE1 TRP A 37 3.116 3.179 -3.128 1.00 24.54 H new ATOM 0 HE3 TRP A 37 -2.067 2.981 -4.541 1.00 72.34 H new ATOM 0 HZ2 TRP A 37 2.723 3.182 -5.911 1.00 41.23 H new ATOM 0 HZ3 TRP A 37 -1.428 3.017 -6.918 1.00 70.12 H new ATOM 0 HH2 TRP A 37 0.935 3.106 -7.592 1.00 52.25 H new ATOM 574 N GLN A 38 -2.996 2.660 1.295 1.00 2.33 N ATOM 575 CA GLN A 38 -4.244 2.792 2.086 1.00 0.45 C ATOM 576 C GLN A 38 -4.110 3.888 3.166 1.00 42.50 C ATOM 577 O GLN A 38 -5.047 4.655 3.391 1.00 54.34 O ATOM 578 CB GLN A 38 -4.671 1.431 2.751 1.00 34.22 C ATOM 579 CG GLN A 38 -5.832 0.700 2.035 1.00 0.11 C ATOM 580 CD GLN A 38 -5.447 0.032 0.723 1.00 4.21 C ATOM 581 OE1 GLN A 38 -4.325 -0.423 0.560 1.00 30.10 O ATOM 582 NE2 GLN A 38 -6.377 -0.041 -0.223 1.00 60.33 N ATOM 0 H GLN A 38 -2.574 1.732 1.338 1.00 2.33 H new ATOM 0 HA GLN A 38 -5.026 3.083 1.385 1.00 0.45 H new ATOM 0 HB2 GLN A 38 -3.806 0.769 2.780 1.00 34.22 H new ATOM 0 HB3 GLN A 38 -4.962 1.622 3.784 1.00 34.22 H new ATOM 0 HG2 GLN A 38 -6.237 -0.056 2.707 1.00 0.11 H new ATOM 0 HG3 GLN A 38 -6.631 1.416 1.842 1.00 0.11 H new ATOM 0 HE21 GLN A 38 -7.305 0.348 -0.057 1.00 60.33 H new ATOM 0 HE22 GLN A 38 -6.163 -0.486 -1.115 1.00 60.33 H new ATOM 591 N GLN A 39 -2.930 3.950 3.810 1.00 42.33 N ATOM 592 CA GLN A 39 -2.681 4.853 4.952 1.00 41.25 C ATOM 593 C GLN A 39 -2.305 6.260 4.443 1.00 20.24 C ATOM 594 O GLN A 39 -2.983 7.257 4.736 1.00 61.30 O ATOM 595 CB GLN A 39 -1.540 4.292 5.870 1.00 0.45 C ATOM 596 CG GLN A 39 -1.545 2.759 6.073 1.00 74.12 C ATOM 597 CD GLN A 39 -2.868 2.156 6.584 1.00 64.34 C ATOM 598 OE1 GLN A 39 -3.616 2.774 7.343 1.00 21.00 O ATOM 599 NE2 GLN A 39 -3.173 0.937 6.158 1.00 41.43 N ATOM 0 H GLN A 39 -2.124 3.378 3.556 1.00 42.33 H new ATOM 0 HA GLN A 39 -3.595 4.918 5.542 1.00 41.25 H new ATOM 0 HB2 GLN A 39 -0.579 4.582 5.445 1.00 0.45 H new ATOM 0 HB3 GLN A 39 -1.614 4.771 6.846 1.00 0.45 H new ATOM 0 HG2 GLN A 39 -1.294 2.285 5.124 1.00 74.12 H new ATOM 0 HG3 GLN A 39 -0.754 2.502 6.777 1.00 74.12 H new ATOM 0 HE21 GLN A 39 -2.539 0.443 5.530 1.00 41.43 H new ATOM 0 HE22 GLN A 39 -4.041 0.494 6.459 1.00 41.43 H new ATOM 608 N LEU A 40 -1.221 6.296 3.645 1.00 3.11 N ATOM 609 CA LEU A 40 -0.565 7.527 3.167 1.00 53.24 C ATOM 610 C LEU A 40 -1.457 8.342 2.211 1.00 52.00 C ATOM 611 O LEU A 40 -1.494 9.576 2.305 1.00 33.43 O ATOM 612 CB LEU A 40 0.791 7.160 2.494 1.00 74.24 C ATOM 613 CG LEU A 40 2.002 6.868 3.453 1.00 21.41 C ATOM 614 CD1 LEU A 40 2.385 8.118 4.285 1.00 42.35 C ATOM 615 CD2 LEU A 40 1.762 5.641 4.368 1.00 42.14 C ATOM 0 H LEU A 40 -0.766 5.448 3.307 1.00 3.11 H new ATOM 0 HA LEU A 40 -0.383 8.168 4.030 1.00 53.24 H new ATOM 0 HB2 LEU A 40 0.633 6.281 1.869 1.00 74.24 H new ATOM 0 HB3 LEU A 40 1.073 7.977 1.830 1.00 74.24 H new ATOM 0 HG LEU A 40 2.846 6.619 2.809 1.00 21.41 H new ATOM 0 HD11 LEU A 40 3.226 7.878 4.936 1.00 42.35 H new ATOM 0 HD12 LEU A 40 2.666 8.930 3.614 1.00 42.35 H new ATOM 0 HD13 LEU A 40 1.533 8.427 4.891 1.00 42.35 H new ATOM 0 HD21 LEU A 40 2.631 5.488 5.007 1.00 42.14 H new ATOM 0 HD22 LEU A 40 0.882 5.816 4.987 1.00 42.14 H new ATOM 0 HD23 LEU A 40 1.603 4.755 3.754 1.00 42.14 H new ATOM 627 N LEU A 41 -2.159 7.658 1.282 1.00 35.22 N ATOM 628 CA LEU A 41 -3.100 8.333 0.360 1.00 70.23 C ATOM 629 C LEU A 41 -4.486 8.488 1.028 1.00 33.32 C ATOM 630 O LEU A 41 -5.338 9.229 0.525 1.00 54.24 O ATOM 631 CB LEU A 41 -3.252 7.547 -0.978 1.00 41.42 C ATOM 632 CG LEU A 41 -1.956 7.130 -1.726 1.00 74.03 C ATOM 633 CD1 LEU A 41 -2.270 6.432 -3.071 1.00 24.14 C ATOM 634 CD2 LEU A 41 -1.016 8.325 -1.924 1.00 12.04 C ATOM 0 H LEU A 41 -2.094 6.649 1.150 1.00 35.22 H new ATOM 0 HA LEU A 41 -2.690 9.318 0.135 1.00 70.23 H new ATOM 0 HB2 LEU A 41 -3.825 6.643 -0.772 1.00 41.42 H new ATOM 0 HB3 LEU A 41 -3.850 8.155 -1.657 1.00 41.42 H new ATOM 0 HG LEU A 41 -1.440 6.404 -1.097 1.00 74.03 H new ATOM 0 HD11 LEU A 41 -1.338 6.156 -3.564 1.00 24.14 H new ATOM 0 HD12 LEU A 41 -2.862 5.536 -2.886 1.00 24.14 H new ATOM 0 HD13 LEU A 41 -2.831 7.112 -3.712 1.00 24.14 H new ATOM 0 HD21 LEU A 41 -0.119 7.999 -2.450 1.00 12.04 H new ATOM 0 HD22 LEU A 41 -1.522 9.093 -2.510 1.00 12.04 H new ATOM 0 HD23 LEU A 41 -0.738 8.734 -0.953 1.00 12.04 H new ATOM 646 N SER A 42 -4.687 7.748 2.145 1.00 20.12 N ATOM 647 CA SER A 42 -5.950 7.715 2.911 1.00 20.24 C ATOM 648 C SER A 42 -7.099 7.146 2.045 1.00 22.53 C ATOM 649 O SER A 42 -8.231 7.635 2.075 1.00 31.52 O ATOM 650 CB SER A 42 -6.280 9.117 3.501 1.00 50.24 C ATOM 651 OG SER A 42 -5.206 9.595 4.298 1.00 21.51 O ATOM 0 H SER A 42 -3.963 7.149 2.543 1.00 20.12 H new ATOM 0 HA SER A 42 -5.829 7.041 3.759 1.00 20.24 H new ATOM 0 HB2 SER A 42 -6.479 9.819 2.692 1.00 50.24 H new ATOM 0 HB3 SER A 42 -7.187 9.059 4.102 1.00 50.24 H new ATOM 0 HG SER A 42 -4.547 8.880 4.422 1.00 21.51 H new ATOM 657 N THR A 43 -6.778 6.072 1.312 1.00 74.42 N ATOM 658 CA THR A 43 -7.677 5.428 0.342 1.00 15.14 C ATOM 659 C THR A 43 -8.299 4.158 0.941 1.00 0.14 C ATOM 660 O THR A 43 -7.662 3.466 1.741 1.00 71.40 O ATOM 661 CB THR A 43 -6.874 5.043 -0.940 1.00 13.14 C ATOM 662 OG1 THR A 43 -5.748 4.230 -0.570 1.00 63.00 O ATOM 663 CG2 THR A 43 -6.375 6.280 -1.702 1.00 3.04 C ATOM 0 H THR A 43 -5.868 5.616 1.377 1.00 74.42 H new ATOM 0 HA THR A 43 -8.472 6.130 0.090 1.00 15.14 H new ATOM 0 HB THR A 43 -7.546 4.493 -1.599 1.00 13.14 H new ATOM 0 HG1 THR A 43 -5.003 4.806 -0.298 1.00 63.00 H new ATOM 0 HG21 THR A 43 -5.822 5.964 -2.586 1.00 3.04 H new ATOM 0 HG22 THR A 43 -7.227 6.889 -2.005 1.00 3.04 H new ATOM 0 HG23 THR A 43 -5.722 6.866 -1.056 1.00 3.04 H new ATOM 671 N GLY A 44 -9.557 3.874 0.558 1.00 53.13 N ATOM 672 CA GLY A 44 -10.208 2.614 0.907 1.00 64.52 C ATOM 673 C GLY A 44 -9.724 1.479 0.021 1.00 21.32 C ATOM 674 O GLY A 44 -9.406 0.389 0.503 1.00 0.01 O ATOM 0 H GLY A 44 -10.137 4.506 0.006 1.00 53.13 H new ATOM 0 HA2 GLY A 44 -10.006 2.375 1.951 1.00 64.52 H new ATOM 0 HA3 GLY A 44 -11.288 2.721 0.808 1.00 64.52 H new ATOM 678 N ASN A 45 -9.648 1.756 -1.287 1.00 43.32 N ATOM 679 CA ASN A 45 -9.249 0.767 -2.305 1.00 33.54 C ATOM 680 C ASN A 45 -8.059 1.287 -3.141 1.00 32.40 C ATOM 681 O ASN A 45 -8.078 2.417 -3.644 1.00 42.11 O ATOM 682 CB ASN A 45 -10.456 0.403 -3.224 1.00 62.20 C ATOM 683 CG ASN A 45 -11.050 1.592 -4.006 1.00 2.21 C ATOM 684 OD1 ASN A 45 -11.065 2.732 -3.534 1.00 4.40 O ATOM 685 ND2 ASN A 45 -11.552 1.331 -5.206 1.00 11.40 N ATOM 0 H ASN A 45 -9.862 2.675 -1.674 1.00 43.32 H new ATOM 0 HA ASN A 45 -8.929 -0.139 -1.790 1.00 33.54 H new ATOM 0 HB2 ASN A 45 -10.137 -0.359 -3.935 1.00 62.20 H new ATOM 0 HB3 ASN A 45 -11.241 -0.040 -2.612 1.00 62.20 H new ATOM 0 HD21 ASN A 45 -11.963 2.082 -5.761 1.00 11.40 H new ATOM 0 HD22 ASN A 45 -11.527 0.380 -5.573 1.00 11.40 H new ATOM 692 N VAL A 46 -7.004 0.454 -3.226 1.00 23.21 N ATOM 693 CA VAL A 46 -5.915 0.596 -4.211 1.00 42.32 C ATOM 694 C VAL A 46 -5.659 -0.791 -4.825 1.00 61.44 C ATOM 695 O VAL A 46 -5.717 -1.817 -4.124 1.00 22.00 O ATOM 696 CB VAL A 46 -4.569 1.188 -3.616 1.00 5.41 C ATOM 697 CG1 VAL A 46 -4.762 2.619 -3.082 1.00 5.20 C ATOM 698 CG2 VAL A 46 -3.951 0.272 -2.533 1.00 21.14 C ATOM 0 H VAL A 46 -6.883 -0.346 -2.605 1.00 23.21 H new ATOM 0 HA VAL A 46 -6.236 1.321 -4.958 1.00 42.32 H new ATOM 0 HB VAL A 46 -3.861 1.232 -4.444 1.00 5.41 H new ATOM 0 HG11 VAL A 46 -3.818 2.989 -2.683 1.00 5.20 H new ATOM 0 HG12 VAL A 46 -5.093 3.268 -3.893 1.00 5.20 H new ATOM 0 HG13 VAL A 46 -5.513 2.614 -2.292 1.00 5.20 H new ATOM 0 HG21 VAL A 46 -3.032 0.722 -2.158 1.00 21.14 H new ATOM 0 HG22 VAL A 46 -4.658 0.151 -1.712 1.00 21.14 H new ATOM 0 HG23 VAL A 46 -3.728 -0.703 -2.966 1.00 21.14 H new ATOM 708 N THR A 47 -5.421 -0.816 -6.133 1.00 73.01 N ATOM 709 CA THR A 47 -5.221 -2.045 -6.906 1.00 43.44 C ATOM 710 C THR A 47 -3.940 -1.920 -7.757 1.00 65.32 C ATOM 711 O THR A 47 -3.302 -0.867 -7.764 1.00 75.51 O ATOM 712 CB THR A 47 -6.483 -2.332 -7.791 1.00 32.54 C ATOM 713 OG1 THR A 47 -6.834 -1.162 -8.541 1.00 12.41 O ATOM 714 CG2 THR A 47 -7.700 -2.782 -6.949 1.00 33.43 C ATOM 0 H THR A 47 -5.360 0.031 -6.699 1.00 73.01 H new ATOM 0 HA THR A 47 -5.093 -2.891 -6.230 1.00 43.44 H new ATOM 0 HB THR A 47 -6.222 -3.148 -8.465 1.00 32.54 H new ATOM 0 HG1 THR A 47 -7.622 -1.351 -9.092 1.00 12.41 H new ATOM 0 HG21 THR A 47 -8.549 -2.969 -7.607 1.00 33.43 H new ATOM 0 HG22 THR A 47 -7.451 -3.696 -6.410 1.00 33.43 H new ATOM 0 HG23 THR A 47 -7.959 -1.999 -6.236 1.00 33.43 H new ATOM 722 N ARG A 48 -3.582 -3.008 -8.460 1.00 44.13 N ATOM 723 CA ARG A 48 -2.352 -3.096 -9.285 1.00 34.10 C ATOM 724 C ARG A 48 -2.299 -1.987 -10.369 1.00 73.05 C ATOM 725 O ARG A 48 -1.221 -1.515 -10.730 1.00 4.03 O ATOM 726 CB ARG A 48 -2.266 -4.501 -9.946 1.00 62.33 C ATOM 727 CG ARG A 48 -3.400 -4.804 -10.948 1.00 43.32 C ATOM 728 CD ARG A 48 -3.340 -6.222 -11.536 1.00 52.31 C ATOM 729 NE ARG A 48 -4.518 -6.498 -12.375 1.00 60.02 N ATOM 730 CZ ARG A 48 -4.924 -7.713 -12.779 1.00 75.14 C ATOM 731 NH1 ARG A 48 -4.251 -8.817 -12.452 1.00 61.32 N1+ ATOM 732 NH2 ARG A 48 -6.039 -7.815 -13.490 1.00 4.42 N ATOM 0 H ARG A 48 -4.139 -3.862 -8.476 1.00 44.13 H new ATOM 0 HA ARG A 48 -1.496 -2.946 -8.628 1.00 34.10 H new ATOM 0 HB2 ARG A 48 -1.309 -4.589 -10.461 1.00 62.33 H new ATOM 0 HB3 ARG A 48 -2.277 -5.259 -9.163 1.00 62.33 H new ATOM 0 HG2 ARG A 48 -4.360 -4.667 -10.450 1.00 43.32 H new ATOM 0 HG3 ARG A 48 -3.357 -4.080 -11.762 1.00 43.32 H new ATOM 0 HD2 ARG A 48 -2.433 -6.335 -12.129 1.00 52.31 H new ATOM 0 HD3 ARG A 48 -3.286 -6.952 -10.728 1.00 52.31 H new ATOM 0 HE ARG A 48 -5.074 -5.697 -12.675 1.00 60.02 H new ATOM 0 HH11 ARG A 48 -3.407 -8.750 -11.883 1.00 61.32 H new ATOM 0 HH12 ARG A 48 -4.580 -9.728 -12.771 1.00 61.32 H new ATOM 0 HH21 ARG A 48 -6.574 -6.978 -13.722 1.00 4.42 H new ATOM 0 HH22 ARG A 48 -6.361 -8.730 -13.805 1.00 4.42 H new ATOM 746 N GLU A 49 -3.492 -1.589 -10.851 1.00 22.03 N ATOM 747 CA GLU A 49 -3.677 -0.607 -11.940 1.00 45.22 C ATOM 748 C GLU A 49 -3.565 0.848 -11.429 1.00 23.22 C ATOM 749 O GLU A 49 -3.295 1.764 -12.217 1.00 41.24 O ATOM 750 CB GLU A 49 -5.081 -0.824 -12.557 1.00 62.41 C ATOM 751 CG GLU A 49 -6.212 -0.488 -11.565 1.00 31.43 C ATOM 752 CD GLU A 49 -7.617 -0.805 -12.058 1.00 0.21 C ATOM 753 OE1 GLU A 49 -8.099 -0.092 -12.963 1.00 1.05 O ATOM 754 OE2 GLU A 49 -8.267 -1.727 -11.499 1.00 70.13 O1- ATOM 0 H GLU A 49 -4.374 -1.948 -10.487 1.00 22.03 H new ATOM 0 HA GLU A 49 -2.892 -0.758 -12.681 1.00 45.22 H new ATOM 0 HB2 GLU A 49 -5.185 -0.203 -13.447 1.00 62.41 H new ATOM 0 HB3 GLU A 49 -5.178 -1.861 -12.878 1.00 62.41 H new ATOM 0 HG2 GLU A 49 -6.036 -1.035 -10.639 1.00 31.43 H new ATOM 0 HG3 GLU A 49 -6.159 0.574 -11.323 1.00 31.43 H new ATOM 761 N THR A 50 -3.789 1.032 -10.113 1.00 30.42 N ATOM 762 CA THR A 50 -3.838 2.346 -9.472 1.00 25.33 C ATOM 763 C THR A 50 -2.501 3.082 -9.627 1.00 63.25 C ATOM 764 O THR A 50 -1.444 2.544 -9.287 1.00 33.52 O ATOM 765 CB THR A 50 -4.202 2.199 -7.963 1.00 55.31 C ATOM 766 OG1 THR A 50 -5.480 1.564 -7.844 1.00 31.21 O ATOM 767 CG2 THR A 50 -4.242 3.540 -7.214 1.00 50.50 C ATOM 0 H THR A 50 -3.942 0.259 -9.465 1.00 30.42 H new ATOM 0 HA THR A 50 -4.611 2.936 -9.965 1.00 25.33 H new ATOM 0 HB THR A 50 -3.415 1.598 -7.507 1.00 55.31 H new ATOM 0 HG1 THR A 50 -5.990 1.988 -7.123 1.00 31.21 H new ATOM 0 HG21 THR A 50 -4.501 3.366 -6.170 1.00 50.50 H new ATOM 0 HG22 THR A 50 -3.264 4.018 -7.270 1.00 50.50 H new ATOM 0 HG23 THR A 50 -4.990 4.189 -7.670 1.00 50.50 H new ATOM 775 N ASP A 51 -2.585 4.312 -10.146 1.00 54.25 N ATOM 776 CA ASP A 51 -1.438 5.205 -10.323 1.00 54.15 C ATOM 777 C ASP A 51 -1.336 6.078 -9.070 1.00 2.24 C ATOM 778 O ASP A 51 -2.309 6.767 -8.734 1.00 73.44 O ATOM 779 CB ASP A 51 -1.626 6.102 -11.580 1.00 63.35 C ATOM 780 CG ASP A 51 -2.026 5.329 -12.848 1.00 21.41 C ATOM 781 OD1 ASP A 51 -3.232 5.053 -13.026 1.00 73.24 O ATOM 782 OD2 ASP A 51 -1.155 5.025 -13.690 1.00 14.11 O1- ATOM 0 H ASP A 51 -3.466 4.720 -10.459 1.00 54.25 H new ATOM 0 HA ASP A 51 -0.528 4.622 -10.466 1.00 54.15 H new ATOM 0 HB2 ASP A 51 -2.389 6.851 -11.368 1.00 63.35 H new ATOM 0 HB3 ASP A 51 -0.697 6.639 -11.772 1.00 63.35 H new ATOM 787 N PHE A 52 -0.159 6.039 -8.402 1.00 15.33 N ATOM 788 CA PHE A 52 0.106 6.749 -7.134 1.00 23.21 C ATOM 789 C PHE A 52 -0.359 8.211 -7.181 1.00 74.55 C ATOM 790 O PHE A 52 -1.195 8.639 -6.371 1.00 35.40 O ATOM 791 CB PHE A 52 1.628 6.691 -6.811 1.00 13.50 C ATOM 792 CG PHE A 52 2.017 7.320 -5.477 1.00 55.14 C ATOM 793 CD1 PHE A 52 1.876 6.608 -4.291 1.00 1.13 C ATOM 794 CD2 PHE A 52 2.530 8.619 -5.406 1.00 14.22 C ATOM 795 CE1 PHE A 52 2.228 7.163 -3.083 1.00 74.22 C ATOM 796 CE2 PHE A 52 2.877 9.172 -4.194 1.00 12.12 C ATOM 797 CZ PHE A 52 2.727 8.444 -3.036 1.00 55.42 C ATOM 0 H PHE A 52 0.643 5.505 -8.736 1.00 15.33 H new ATOM 0 HA PHE A 52 -0.463 6.249 -6.350 1.00 23.21 H new ATOM 0 HB2 PHE A 52 1.947 5.649 -6.814 1.00 13.50 H new ATOM 0 HB3 PHE A 52 2.175 7.194 -7.608 1.00 13.50 H new ATOM 0 HD1 PHE A 52 1.483 5.602 -4.319 1.00 1.13 H new ATOM 0 HD2 PHE A 52 2.655 9.194 -6.311 1.00 14.22 H new ATOM 0 HE1 PHE A 52 2.113 6.594 -2.172 1.00 74.22 H new ATOM 0 HE2 PHE A 52 3.267 10.178 -4.152 1.00 12.12 H new ATOM 0 HZ PHE A 52 3.002 8.880 -2.087 1.00 55.42 H new ATOM 807 N PHE A 53 0.172 8.942 -8.175 1.00 45.50 N ATOM 808 CA PHE A 53 -0.054 10.382 -8.328 1.00 72.24 C ATOM 809 C PHE A 53 -1.507 10.702 -8.724 1.00 45.11 C ATOM 810 O PHE A 53 -2.090 11.667 -8.223 1.00 52.24 O ATOM 811 CB PHE A 53 0.945 10.976 -9.347 1.00 3.44 C ATOM 812 CG PHE A 53 2.406 10.805 -8.925 1.00 60.41 C ATOM 813 CD1 PHE A 53 2.977 11.646 -7.968 1.00 22.42 C ATOM 814 CD2 PHE A 53 3.207 9.799 -9.476 1.00 24.44 C ATOM 815 CE1 PHE A 53 4.296 11.490 -7.580 1.00 54.35 C ATOM 816 CE2 PHE A 53 4.522 9.650 -9.084 1.00 64.41 C ATOM 817 CZ PHE A 53 5.067 10.493 -8.138 1.00 3.13 C ATOM 0 H PHE A 53 0.773 8.545 -8.897 1.00 45.50 H new ATOM 0 HA PHE A 53 0.117 10.848 -7.358 1.00 72.24 H new ATOM 0 HB2 PHE A 53 0.794 10.498 -10.315 1.00 3.44 H new ATOM 0 HB3 PHE A 53 0.733 12.037 -9.479 1.00 3.44 H new ATOM 0 HD1 PHE A 53 2.381 12.430 -7.524 1.00 22.42 H new ATOM 0 HD2 PHE A 53 2.792 9.131 -10.216 1.00 24.44 H new ATOM 0 HE1 PHE A 53 4.722 12.150 -6.839 1.00 54.35 H new ATOM 0 HE2 PHE A 53 5.127 8.869 -9.520 1.00 64.41 H new ATOM 0 HZ PHE A 53 6.097 10.372 -7.835 1.00 3.13 H new ATOM 827 N GLN A 54 -2.088 9.852 -9.587 1.00 1.01 N ATOM 828 CA GLN A 54 -3.474 10.019 -10.081 1.00 74.21 C ATOM 829 C GLN A 54 -4.504 9.787 -8.948 1.00 71.10 C ATOM 830 O GLN A 54 -5.569 10.413 -8.923 1.00 22.35 O ATOM 831 CB GLN A 54 -3.728 9.042 -11.258 1.00 70.42 C ATOM 832 CG GLN A 54 -5.108 9.163 -11.945 1.00 2.40 C ATOM 833 CD GLN A 54 -5.327 10.522 -12.621 1.00 13.42 C ATOM 834 OE1 GLN A 54 -5.857 11.462 -12.021 1.00 42.14 O ATOM 835 NE2 GLN A 54 -4.904 10.642 -13.870 1.00 41.44 N ATOM 0 H GLN A 54 -1.615 9.030 -9.964 1.00 1.01 H new ATOM 0 HA GLN A 54 -3.597 11.043 -10.432 1.00 74.21 H new ATOM 0 HB2 GLN A 54 -2.954 9.198 -12.009 1.00 70.42 H new ATOM 0 HB3 GLN A 54 -3.614 8.022 -10.890 1.00 70.42 H new ATOM 0 HG2 GLN A 54 -5.207 8.373 -12.690 1.00 2.40 H new ATOM 0 HG3 GLN A 54 -5.891 9.002 -11.204 1.00 2.40 H new ATOM 0 HE21 GLN A 54 -4.470 9.848 -14.340 1.00 41.44 H new ATOM 0 HE22 GLN A 54 -5.012 11.529 -14.362 1.00 41.44 H new ATOM 844 N GLN A 55 -4.141 8.910 -7.996 1.00 65.50 N ATOM 845 CA GLN A 55 -5.017 8.522 -6.867 1.00 4.31 C ATOM 846 C GLN A 55 -5.076 9.636 -5.791 1.00 22.01 C ATOM 847 O GLN A 55 -5.945 9.619 -4.913 1.00 34.43 O ATOM 848 CB GLN A 55 -4.495 7.185 -6.258 1.00 23.10 C ATOM 849 CG GLN A 55 -5.456 6.501 -5.257 1.00 62.41 C ATOM 850 CD GLN A 55 -6.793 6.066 -5.875 1.00 45.42 C ATOM 851 OE1 GLN A 55 -6.876 5.723 -7.056 1.00 53.43 O ATOM 852 NE2 GLN A 55 -7.852 6.071 -5.082 1.00 21.41 N ATOM 0 H GLN A 55 -3.232 8.448 -7.984 1.00 65.50 H new ATOM 0 HA GLN A 55 -6.033 8.381 -7.236 1.00 4.31 H new ATOM 0 HB2 GLN A 55 -4.287 6.490 -7.071 1.00 23.10 H new ATOM 0 HB3 GLN A 55 -3.548 7.378 -5.754 1.00 23.10 H new ATOM 0 HG2 GLN A 55 -4.961 5.627 -4.833 1.00 62.41 H new ATOM 0 HG3 GLN A 55 -5.654 7.186 -4.433 1.00 62.41 H new ATOM 0 HE21 GLN A 55 -7.758 6.359 -4.108 1.00 21.41 H new ATOM 0 HE22 GLN A 55 -8.762 5.787 -5.445 1.00 21.41 H new ATOM 861 N GLY A 56 -4.152 10.607 -5.882 1.00 32.24 N ATOM 862 CA GLY A 56 -4.059 11.700 -4.912 1.00 41.52 C ATOM 863 C GLY A 56 -2.766 11.658 -4.117 1.00 33.41 C ATOM 864 O GLY A 56 -2.708 12.158 -2.988 1.00 14.03 O ATOM 0 H GLY A 56 -3.455 10.653 -6.626 1.00 32.24 H new ATOM 0 HA2 GLY A 56 -4.130 12.654 -5.435 1.00 41.52 H new ATOM 0 HA3 GLY A 56 -4.906 11.648 -4.227 1.00 41.52 H new ATOM 868 N GLY A 57 -1.728 11.026 -4.700 1.00 3.33 N ATOM 869 CA GLY A 57 -0.384 11.070 -4.143 1.00 61.32 C ATOM 870 C GLY A 57 0.406 12.199 -4.761 1.00 54.21 C ATOM 871 O GLY A 57 0.461 12.318 -5.978 1.00 41.51 O ATOM 0 H GLY A 57 -1.807 10.481 -5.558 1.00 3.33 H new ATOM 0 HA2 GLY A 57 -0.436 11.203 -3.062 1.00 61.32 H new ATOM 0 HA3 GLY A 57 0.123 10.122 -4.324 1.00 61.32 H new ATOM 875 N ASP A 58 1.013 13.035 -3.928 1.00 1.54 N ATOM 876 CA ASP A 58 1.844 14.164 -4.380 1.00 52.00 C ATOM 877 C ASP A 58 3.267 13.670 -4.632 1.00 42.45 C ATOM 878 O ASP A 58 3.612 12.532 -4.291 1.00 2.52 O ATOM 879 CB ASP A 58 1.849 15.273 -3.295 1.00 33.24 C ATOM 880 CG ASP A 58 0.435 15.721 -2.915 1.00 13.43 C ATOM 881 OD1 ASP A 58 -0.021 16.783 -3.383 1.00 33.43 O ATOM 882 OD2 ASP A 58 -0.239 14.985 -2.167 1.00 24.25 O1- ATOM 0 H ASP A 58 0.948 12.956 -2.913 1.00 1.54 H new ATOM 0 HA ASP A 58 1.437 14.576 -5.303 1.00 52.00 H new ATOM 0 HB2 ASP A 58 2.363 14.906 -2.406 1.00 33.24 H new ATOM 0 HB3 ASP A 58 2.414 16.131 -3.658 1.00 33.24 H new ATOM 887 N SER A 59 4.085 14.543 -5.228 1.00 60.21 N ATOM 888 CA SER A 59 5.540 14.340 -5.345 1.00 54.11 C ATOM 889 C SER A 59 6.190 14.349 -3.944 1.00 51.42 C ATOM 890 O SER A 59 7.138 13.607 -3.680 1.00 32.40 O ATOM 891 CB SER A 59 6.143 15.441 -6.247 1.00 62.22 C ATOM 892 OG SER A 59 5.794 16.744 -5.786 1.00 1.02 O ATOM 0 H SER A 59 3.760 15.415 -5.646 1.00 60.21 H new ATOM 0 HA SER A 59 5.740 13.371 -5.801 1.00 54.11 H new ATOM 0 HB2 SER A 59 7.228 15.340 -6.269 1.00 62.22 H new ATOM 0 HB3 SER A 59 5.789 15.309 -7.270 1.00 62.22 H new ATOM 0 HG SER A 59 6.192 17.417 -6.376 1.00 1.02 H new ATOM 898 N LEU A 60 5.627 15.192 -3.057 1.00 4.34 N ATOM 899 CA LEU A 60 6.047 15.322 -1.654 1.00 53.11 C ATOM 900 C LEU A 60 5.570 14.092 -0.838 1.00 0.24 C ATOM 901 O LEU A 60 6.291 13.600 0.034 1.00 11.31 O ATOM 902 CB LEU A 60 5.491 16.674 -1.084 1.00 71.23 C ATOM 903 CG LEU A 60 6.097 17.209 0.272 1.00 73.24 C ATOM 904 CD1 LEU A 60 5.538 16.486 1.518 1.00 73.34 C ATOM 905 CD2 LEU A 60 7.646 17.158 0.245 1.00 2.34 C ATOM 0 H LEU A 60 4.854 15.811 -3.303 1.00 4.34 H new ATOM 0 HA LEU A 60 7.134 15.345 -1.579 1.00 53.11 H new ATOM 0 HB2 LEU A 60 5.639 17.443 -1.843 1.00 71.23 H new ATOM 0 HB3 LEU A 60 4.415 16.563 -0.949 1.00 71.23 H new ATOM 0 HG LEU A 60 5.783 18.249 0.359 1.00 73.24 H new ATOM 0 HD11 LEU A 60 5.996 16.902 2.416 1.00 73.34 H new ATOM 0 HD12 LEU A 60 4.458 16.624 1.564 1.00 73.34 H new ATOM 0 HD13 LEU A 60 5.766 15.422 1.454 1.00 73.34 H new ATOM 0 HD21 LEU A 60 8.039 17.532 1.191 1.00 2.34 H new ATOM 0 HD22 LEU A 60 7.974 16.129 0.097 1.00 2.34 H new ATOM 0 HD23 LEU A 60 8.016 17.777 -0.572 1.00 2.34 H new ATOM 917 N LEU A 61 4.353 13.594 -1.149 1.00 23.13 N ATOM 918 CA LEU A 61 3.791 12.379 -0.515 1.00 75.35 C ATOM 919 C LEU A 61 4.638 11.156 -0.945 1.00 3.34 C ATOM 920 O LEU A 61 4.877 10.248 -0.150 1.00 4.34 O ATOM 921 CB LEU A 61 2.279 12.225 -0.902 1.00 22.23 C ATOM 922 CG LEU A 61 1.341 11.436 0.087 1.00 3.41 C ATOM 923 CD1 LEU A 61 -0.149 11.647 -0.272 1.00 30.44 C ATOM 924 CD2 LEU A 61 1.672 9.932 0.145 1.00 32.52 C ATOM 0 H LEU A 61 3.736 14.019 -1.841 1.00 23.13 H new ATOM 0 HA LEU A 61 3.834 12.456 0.571 1.00 75.35 H new ATOM 0 HB2 LEU A 61 1.864 13.224 -1.031 1.00 22.23 H new ATOM 0 HB3 LEU A 61 2.231 11.732 -1.873 1.00 22.23 H new ATOM 0 HG LEU A 61 1.526 11.845 1.080 1.00 3.41 H new ATOM 0 HD11 LEU A 61 -0.774 11.091 0.427 1.00 30.44 H new ATOM 0 HD12 LEU A 61 -0.391 12.708 -0.211 1.00 30.44 H new ATOM 0 HD13 LEU A 61 -0.333 11.291 -1.286 1.00 30.44 H new ATOM 0 HD21 LEU A 61 0.995 9.437 0.842 1.00 32.52 H new ATOM 0 HD22 LEU A 61 1.555 9.495 -0.847 1.00 32.52 H new ATOM 0 HD23 LEU A 61 2.700 9.798 0.481 1.00 32.52 H new ATOM 936 N ALA A 62 5.115 11.189 -2.205 1.00 33.11 N ATOM 937 CA ALA A 62 6.038 10.184 -2.758 1.00 42.11 C ATOM 938 C ALA A 62 7.373 10.170 -1.997 1.00 72.13 C ATOM 939 O ALA A 62 7.921 9.104 -1.702 1.00 22.43 O ATOM 940 CB ALA A 62 6.265 10.472 -4.250 1.00 71.54 C ATOM 0 H ALA A 62 4.867 11.921 -2.871 1.00 33.11 H new ATOM 0 HA ALA A 62 5.591 9.196 -2.643 1.00 42.11 H new ATOM 0 HB1 ALA A 62 6.948 9.730 -4.664 1.00 71.54 H new ATOM 0 HB2 ALA A 62 5.313 10.424 -4.779 1.00 71.54 H new ATOM 0 HB3 ALA A 62 6.695 11.467 -4.367 1.00 71.54 H new ATOM 946 N THR A 63 7.862 11.389 -1.680 1.00 51.40 N ATOM 947 CA THR A 63 9.108 11.615 -0.919 1.00 42.43 C ATOM 948 C THR A 63 9.033 10.978 0.489 1.00 34.11 C ATOM 949 O THR A 63 10.048 10.540 1.044 1.00 41.22 O ATOM 950 CB THR A 63 9.385 13.160 -0.829 1.00 51.23 C ATOM 951 OG1 THR A 63 9.397 13.722 -2.150 1.00 2.45 O ATOM 952 CG2 THR A 63 10.712 13.505 -0.146 1.00 61.44 C ATOM 0 H THR A 63 7.395 12.255 -1.950 1.00 51.40 H new ATOM 0 HA THR A 63 9.934 11.132 -1.441 1.00 42.43 H new ATOM 0 HB THR A 63 8.584 13.580 -0.220 1.00 51.23 H new ATOM 0 HG1 THR A 63 8.518 13.599 -2.566 1.00 2.45 H new ATOM 0 HG21 THR A 63 10.837 14.588 -0.119 1.00 61.44 H new ATOM 0 HG22 THR A 63 10.710 13.115 0.872 1.00 61.44 H new ATOM 0 HG23 THR A 63 11.535 13.059 -0.704 1.00 61.44 H new ATOM 960 N ARG A 64 7.807 10.907 1.039 1.00 32.53 N ATOM 961 CA ARG A 64 7.545 10.275 2.342 1.00 54.11 C ATOM 962 C ARG A 64 7.354 8.750 2.190 1.00 75.34 C ATOM 963 O ARG A 64 7.873 7.976 2.997 1.00 4.55 O ATOM 964 CB ARG A 64 6.303 10.927 3.011 1.00 3.03 C ATOM 965 CG ARG A 64 6.477 12.438 3.292 1.00 44.35 C ATOM 966 CD ARG A 64 5.310 13.039 4.090 1.00 12.02 C ATOM 967 NE ARG A 64 5.548 14.455 4.438 1.00 13.42 N ATOM 968 CZ ARG A 64 6.183 14.889 5.541 1.00 34.45 C ATOM 969 NH1 ARG A 64 6.651 14.036 6.445 1.00 52.03 N1+ ATOM 970 NH2 ARG A 64 6.356 16.186 5.733 1.00 4.03 N ATOM 0 H ARG A 64 6.972 11.286 0.592 1.00 32.53 H new ATOM 0 HA ARG A 64 8.410 10.436 2.985 1.00 54.11 H new ATOM 0 HB2 ARG A 64 5.435 10.783 2.367 1.00 3.03 H new ATOM 0 HB3 ARG A 64 6.093 10.413 3.949 1.00 3.03 H new ATOM 0 HG2 ARG A 64 7.405 12.595 3.842 1.00 44.35 H new ATOM 0 HG3 ARG A 64 6.574 12.969 2.345 1.00 44.35 H new ATOM 0 HD2 ARG A 64 4.393 12.958 3.507 1.00 12.02 H new ATOM 0 HD3 ARG A 64 5.160 12.462 5.002 1.00 12.02 H new ATOM 0 HE ARG A 64 5.202 15.161 3.788 1.00 13.42 H new ATOM 0 HH11 ARG A 64 6.531 13.032 6.309 1.00 52.03 H new ATOM 0 HH12 ARG A 64 7.130 14.385 7.275 1.00 52.03 H new ATOM 0 HH21 ARG A 64 6.008 16.854 5.045 1.00 4.03 H new ATOM 0 HH22 ARG A 64 6.837 16.518 6.569 1.00 4.03 H new ATOM 984 N LEU A 65 6.660 8.343 1.100 1.00 23.21 N ATOM 985 CA LEU A 65 6.278 6.929 0.825 1.00 72.34 C ATOM 986 C LEU A 65 7.533 6.031 0.725 1.00 54.43 C ATOM 987 O LEU A 65 7.481 4.840 1.085 1.00 25.32 O ATOM 988 CB LEU A 65 5.397 6.875 -0.475 1.00 22.14 C ATOM 989 CG LEU A 65 4.591 5.547 -0.793 1.00 24.14 C ATOM 990 CD1 LEU A 65 5.458 4.435 -1.433 1.00 70.21 C ATOM 991 CD2 LEU A 65 3.845 5.024 0.459 1.00 24.43 C ATOM 0 H LEU A 65 6.345 8.990 0.378 1.00 23.21 H new ATOM 0 HA LEU A 65 5.685 6.539 1.652 1.00 72.34 H new ATOM 0 HB2 LEU A 65 4.679 7.693 -0.422 1.00 22.14 H new ATOM 0 HB3 LEU A 65 6.049 7.078 -1.325 1.00 22.14 H new ATOM 0 HG LEU A 65 3.851 5.822 -1.545 1.00 24.14 H new ATOM 0 HD11 LEU A 65 4.841 3.557 -1.623 1.00 70.21 H new ATOM 0 HD12 LEU A 65 5.876 4.795 -2.373 1.00 70.21 H new ATOM 0 HD13 LEU A 65 6.268 4.169 -0.754 1.00 70.21 H new ATOM 0 HD21 LEU A 65 3.303 4.113 0.205 1.00 24.43 H new ATOM 0 HD22 LEU A 65 4.565 4.810 1.249 1.00 24.43 H new ATOM 0 HD23 LEU A 65 3.141 5.780 0.805 1.00 24.43 H new ATOM 1003 N THR A 66 8.660 6.633 0.274 1.00 13.30 N ATOM 1004 CA THR A 66 9.958 5.951 0.204 1.00 12.21 C ATOM 1005 C THR A 66 10.358 5.388 1.589 1.00 63.33 C ATOM 1006 O THR A 66 10.758 4.231 1.705 1.00 13.30 O ATOM 1007 CB THR A 66 11.093 6.905 -0.307 1.00 64.34 C ATOM 1008 OG1 THR A 66 11.275 7.993 0.614 1.00 64.20 O ATOM 1009 CG2 THR A 66 10.804 7.471 -1.711 1.00 73.01 C ATOM 0 H THR A 66 8.686 7.600 -0.048 1.00 13.30 H new ATOM 0 HA THR A 66 9.845 5.133 -0.507 1.00 12.21 H new ATOM 0 HB THR A 66 12.002 6.307 -0.372 1.00 64.34 H new ATOM 0 HG1 THR A 66 10.619 8.696 0.424 1.00 64.20 H new ATOM 0 HG21 THR A 66 11.622 8.125 -2.015 1.00 73.01 H new ATOM 0 HG22 THR A 66 10.712 6.650 -2.422 1.00 73.01 H new ATOM 0 HG23 THR A 66 9.874 8.039 -1.690 1.00 73.01 H new ATOM 1017 N GLY A 67 10.192 6.234 2.619 1.00 33.30 N ATOM 1018 CA GLY A 67 10.494 5.896 4.016 1.00 10.21 C ATOM 1019 C GLY A 67 9.692 4.719 4.567 1.00 3.13 C ATOM 1020 O GLY A 67 10.215 3.931 5.362 1.00 60.41 O ATOM 0 H GLY A 67 9.840 7.184 2.501 1.00 33.30 H new ATOM 0 HA2 GLY A 67 11.556 5.667 4.100 1.00 10.21 H new ATOM 0 HA3 GLY A 67 10.306 6.771 4.638 1.00 10.21 H new ATOM 1024 N GLN A 68 8.426 4.588 4.119 1.00 64.34 N ATOM 1025 CA GLN A 68 7.563 3.437 4.476 1.00 53.45 C ATOM 1026 C GLN A 68 8.098 2.113 3.889 1.00 62.14 C ATOM 1027 O GLN A 68 7.789 1.022 4.394 1.00 45.22 O ATOM 1028 CB GLN A 68 6.090 3.672 4.025 1.00 60.11 C ATOM 1029 CG GLN A 68 5.214 4.412 5.050 1.00 51.01 C ATOM 1030 CD GLN A 68 5.591 5.874 5.265 1.00 4.24 C ATOM 1031 OE1 GLN A 68 6.016 6.562 4.345 1.00 22.22 O ATOM 1032 NE2 GLN A 68 5.454 6.354 6.481 1.00 65.31 N ATOM 0 H GLN A 68 7.975 5.267 3.506 1.00 64.34 H new ATOM 0 HA GLN A 68 7.583 3.354 5.563 1.00 53.45 H new ATOM 0 HB2 GLN A 68 6.095 4.240 3.095 1.00 60.11 H new ATOM 0 HB3 GLN A 68 5.633 2.707 3.806 1.00 60.11 H new ATOM 0 HG2 GLN A 68 4.175 4.362 4.725 1.00 51.01 H new ATOM 0 HG3 GLN A 68 5.274 3.890 6.005 1.00 51.01 H new ATOM 0 HE21 GLN A 68 5.097 5.757 7.228 1.00 65.31 H new ATOM 0 HE22 GLN A 68 5.704 7.323 6.678 1.00 65.31 H new ATOM 1041 N LEU A 69 8.872 2.216 2.805 1.00 1.33 N ATOM 1042 CA LEU A 69 9.563 1.066 2.206 1.00 1.03 C ATOM 1043 C LEU A 69 10.919 0.826 2.884 1.00 4.23 C ATOM 1044 O LEU A 69 11.350 -0.317 2.984 1.00 74.44 O ATOM 1045 CB LEU A 69 9.719 1.281 0.686 1.00 24.03 C ATOM 1046 CG LEU A 69 8.377 1.257 -0.104 1.00 51.33 C ATOM 1047 CD1 LEU A 69 8.567 1.749 -1.539 1.00 34.13 C ATOM 1048 CD2 LEU A 69 7.741 -0.152 -0.076 1.00 45.31 C ATOM 0 H LEU A 69 9.038 3.096 2.317 1.00 1.33 H new ATOM 0 HA LEU A 69 8.962 0.171 2.365 1.00 1.03 H new ATOM 0 HB2 LEU A 69 10.211 2.238 0.515 1.00 24.03 H new ATOM 0 HB3 LEU A 69 10.376 0.509 0.287 1.00 24.03 H new ATOM 0 HG LEU A 69 7.690 1.944 0.390 1.00 51.33 H new ATOM 0 HD11 LEU A 69 7.612 1.720 -2.063 1.00 34.13 H new ATOM 0 HD12 LEU A 69 8.943 2.772 -1.526 1.00 34.13 H new ATOM 0 HD13 LEU A 69 9.282 1.106 -2.052 1.00 34.13 H new ATOM 0 HD21 LEU A 69 6.805 -0.140 -0.635 1.00 45.31 H new ATOM 0 HD22 LEU A 69 8.425 -0.869 -0.529 1.00 45.31 H new ATOM 0 HD23 LEU A 69 7.543 -0.442 0.956 1.00 45.31 H new ATOM 1060 N HIS A 70 11.570 1.907 3.374 1.00 74.05 N ATOM 1061 CA HIS A 70 12.888 1.809 4.057 1.00 35.14 C ATOM 1062 C HIS A 70 12.789 0.954 5.338 1.00 54.13 C ATOM 1063 O HIS A 70 13.655 0.114 5.611 1.00 71.21 O ATOM 1064 CB HIS A 70 13.463 3.217 4.391 1.00 55.13 C ATOM 1065 CG HIS A 70 13.743 4.101 3.196 1.00 1.41 C ATOM 1066 ND1 HIS A 70 14.094 5.427 3.318 1.00 15.33 N ATOM 1067 CD2 HIS A 70 13.714 3.851 1.862 1.00 4.13 C ATOM 1068 CE1 HIS A 70 14.261 5.951 2.124 1.00 34.32 C ATOM 1069 NE2 HIS A 70 14.038 5.017 1.222 1.00 61.42 N ATOM 0 H HIS A 70 11.207 2.858 3.311 1.00 74.05 H new ATOM 0 HA HIS A 70 13.573 1.318 3.366 1.00 35.14 H new ATOM 0 HB2 HIS A 70 12.761 3.732 5.046 1.00 55.13 H new ATOM 0 HB3 HIS A 70 14.388 3.090 4.953 1.00 55.13 H new ATOM 0 HD2 HIS A 70 13.479 2.907 1.393 1.00 4.13 H new ATOM 0 HE1 HIS A 70 14.535 6.975 1.917 1.00 34.32 H new ATOM 0 HE2 HIS A 70 14.097 5.142 0.211 1.00 61.42 H new ATOM 1078 N GLN A 71 11.694 1.167 6.088 1.00 51.42 N ATOM 1079 CA GLN A 71 11.361 0.370 7.292 1.00 45.22 C ATOM 1080 C GLN A 71 10.906 -1.067 6.916 1.00 10.23 C ATOM 1081 O GLN A 71 11.011 -1.982 7.731 1.00 1.43 O ATOM 1082 CB GLN A 71 10.263 1.093 8.114 1.00 34.14 C ATOM 1083 CG GLN A 71 8.962 1.342 7.334 1.00 42.30 C ATOM 1084 CD GLN A 71 7.866 2.015 8.150 1.00 63.32 C ATOM 1085 OE1 GLN A 71 7.046 1.350 8.785 1.00 55.01 O ATOM 1086 NE2 GLN A 71 7.838 3.334 8.139 1.00 73.24 N ATOM 0 H GLN A 71 11.011 1.896 5.880 1.00 51.42 H new ATOM 0 HA GLN A 71 12.261 0.278 7.900 1.00 45.22 H new ATOM 0 HB2 GLN A 71 10.036 0.499 8.999 1.00 34.14 H new ATOM 0 HB3 GLN A 71 10.654 2.049 8.463 1.00 34.14 H new ATOM 0 HG2 GLN A 71 9.185 1.961 6.465 1.00 42.30 H new ATOM 0 HG3 GLN A 71 8.588 0.389 6.959 1.00 42.30 H new ATOM 0 HE21 GLN A 71 8.532 3.854 7.603 1.00 73.24 H new ATOM 0 HE22 GLN A 71 7.122 3.833 8.667 1.00 73.24 H new ATOM 1095 N ALA A 72 10.392 -1.243 5.674 1.00 23.20 N ATOM 1096 CA ALA A 72 9.980 -2.565 5.135 1.00 10.14 C ATOM 1097 C ALA A 72 11.173 -3.331 4.521 1.00 11.15 C ATOM 1098 O ALA A 72 11.018 -4.473 4.072 1.00 32.53 O ATOM 1099 CB ALA A 72 8.872 -2.379 4.080 1.00 20.04 C ATOM 0 H ALA A 72 10.251 -0.475 5.018 1.00 23.20 H new ATOM 0 HA ALA A 72 9.598 -3.159 5.965 1.00 10.14 H new ATOM 0 HB1 ALA A 72 8.575 -3.352 3.689 1.00 20.04 H new ATOM 0 HB2 ALA A 72 8.011 -1.894 4.539 1.00 20.04 H new ATOM 0 HB3 ALA A 72 9.246 -1.759 3.265 1.00 20.04 H new ATOM 1105 N GLY A 73 12.356 -2.679 4.486 1.00 2.24 N ATOM 1106 CA GLY A 73 13.583 -3.301 3.964 1.00 61.24 C ATOM 1107 C GLY A 73 13.644 -3.333 2.442 1.00 11.31 C ATOM 1108 O GLY A 73 14.243 -4.243 1.859 1.00 43.42 O ATOM 0 H GLY A 73 12.482 -1.722 4.814 1.00 2.24 H new ATOM 0 HA2 GLY A 73 14.448 -2.756 4.344 1.00 61.24 H new ATOM 0 HA3 GLY A 73 13.656 -4.320 4.345 1.00 61.24 H new ATOM 1112 N TYR A 74 12.982 -2.353 1.806 1.00 21.33 N ATOM 1113 CA TYR A 74 13.017 -2.128 0.345 1.00 62.10 C ATOM 1114 C TYR A 74 13.540 -0.721 0.069 1.00 51.04 C ATOM 1115 O TYR A 74 13.111 0.246 0.713 1.00 43.51 O ATOM 1116 CB TYR A 74 11.603 -2.312 -0.277 1.00 12.33 C ATOM 1117 CG TYR A 74 10.949 -3.652 0.082 1.00 53.31 C ATOM 1118 CD1 TYR A 74 11.565 -4.864 -0.247 1.00 12.54 C ATOM 1119 CD2 TYR A 74 9.735 -3.708 0.771 1.00 53.10 C ATOM 1120 CE1 TYR A 74 10.999 -6.072 0.109 1.00 52.55 C ATOM 1121 CE2 TYR A 74 9.166 -4.915 1.118 1.00 32.41 C ATOM 1122 CZ TYR A 74 9.799 -6.090 0.791 1.00 71.23 C ATOM 1123 OH TYR A 74 9.234 -7.298 1.160 1.00 34.40 O ATOM 0 H TYR A 74 12.395 -1.680 2.299 1.00 21.33 H new ATOM 0 HA TYR A 74 13.681 -2.861 -0.113 1.00 62.10 H new ATOM 0 HB2 TYR A 74 10.958 -1.500 0.059 1.00 12.33 H new ATOM 0 HB3 TYR A 74 11.678 -2.232 -1.361 1.00 12.33 H new ATOM 0 HD1 TYR A 74 12.499 -4.855 -0.789 1.00 12.54 H new ATOM 0 HD2 TYR A 74 9.233 -2.789 1.037 1.00 53.10 H new ATOM 0 HE1 TYR A 74 11.493 -6.998 -0.145 1.00 52.55 H new ATOM 0 HE2 TYR A 74 8.224 -4.937 1.646 1.00 32.41 H new ATOM 0 HH TYR A 74 8.392 -7.134 1.633 1.00 34.40 H new ATOM 1133 N GLU A 75 14.485 -0.599 -0.871 1.00 30.25 N ATOM 1134 CA GLU A 75 14.988 0.708 -1.303 1.00 41.40 C ATOM 1135 C GLU A 75 13.949 1.354 -2.253 1.00 12.03 C ATOM 1136 O GLU A 75 13.202 0.643 -2.941 1.00 11.22 O ATOM 1137 CB GLU A 75 16.424 0.582 -1.908 1.00 4.53 C ATOM 1138 CG GLU A 75 16.622 -0.438 -3.060 1.00 64.50 C ATOM 1139 CD GLU A 75 16.037 0.009 -4.417 1.00 52.24 C ATOM 1140 OE1 GLU A 75 16.571 0.969 -5.012 1.00 24.20 O ATOM 1141 OE2 GLU A 75 15.061 -0.601 -4.896 1.00 40.51 O1- ATOM 0 H GLU A 75 14.916 -1.391 -1.347 1.00 30.25 H new ATOM 0 HA GLU A 75 15.103 1.378 -0.451 1.00 41.40 H new ATOM 0 HB2 GLU A 75 16.725 1.565 -2.272 1.00 4.53 H new ATOM 0 HB3 GLU A 75 17.108 0.318 -1.102 1.00 4.53 H new ATOM 0 HG2 GLU A 75 17.689 -0.626 -3.183 1.00 64.50 H new ATOM 0 HG3 GLU A 75 16.162 -1.384 -2.774 1.00 64.50 H new ATOM 1148 N ALA A 76 13.890 2.692 -2.260 1.00 70.33 N ATOM 1149 CA ALA A 76 12.798 3.439 -2.914 1.00 75.30 C ATOM 1150 C ALA A 76 13.246 4.841 -3.345 1.00 43.33 C ATOM 1151 O ALA A 76 13.689 5.634 -2.514 1.00 71.03 O ATOM 1152 CB ALA A 76 11.606 3.529 -1.957 1.00 20.55 C ATOM 0 H ALA A 76 14.590 3.287 -1.817 1.00 70.33 H new ATOM 0 HA ALA A 76 12.507 2.903 -3.817 1.00 75.30 H new ATOM 0 HB1 ALA A 76 10.796 4.080 -2.435 1.00 20.55 H new ATOM 0 HB2 ALA A 76 11.263 2.525 -1.707 1.00 20.55 H new ATOM 0 HB3 ALA A 76 11.909 4.046 -1.047 1.00 20.55 H new ATOM 1158 N GLN A 77 13.125 5.131 -4.652 1.00 34.23 N ATOM 1159 CA GLN A 77 13.389 6.470 -5.228 1.00 51.31 C ATOM 1160 C GLN A 77 12.103 7.064 -5.821 1.00 12.24 C ATOM 1161 O GLN A 77 11.127 6.340 -6.082 1.00 53.11 O ATOM 1162 CB GLN A 77 14.486 6.403 -6.329 1.00 13.23 C ATOM 1163 CG GLN A 77 15.883 5.983 -5.838 1.00 44.22 C ATOM 1164 CD GLN A 77 16.506 6.968 -4.850 1.00 14.22 C ATOM 1165 OE1 GLN A 77 17.189 7.917 -5.241 1.00 54.35 O ATOM 1166 NE2 GLN A 77 16.294 6.748 -3.565 1.00 65.53 N ATOM 0 H GLN A 77 12.840 4.441 -5.347 1.00 34.23 H new ATOM 0 HA GLN A 77 13.744 7.111 -4.421 1.00 51.31 H new ATOM 0 HB2 GLN A 77 14.163 5.702 -7.099 1.00 13.23 H new ATOM 0 HB3 GLN A 77 14.564 7.382 -6.802 1.00 13.23 H new ATOM 0 HG2 GLN A 77 15.814 5.003 -5.366 1.00 44.22 H new ATOM 0 HG3 GLN A 77 16.544 5.877 -6.698 1.00 44.22 H new ATOM 0 HE21 GLN A 77 15.724 5.955 -3.271 1.00 65.53 H new ATOM 0 HE22 GLN A 77 16.700 7.371 -2.867 1.00 65.53 H new ATOM 1175 N LEU A 78 12.128 8.395 -6.029 1.00 44.24 N ATOM 1176 CA LEU A 78 11.043 9.126 -6.704 1.00 21.22 C ATOM 1177 C LEU A 78 10.941 8.710 -8.176 1.00 43.43 C ATOM 1178 O LEU A 78 9.849 8.694 -8.737 1.00 41.43 O ATOM 1179 CB LEU A 78 11.261 10.660 -6.590 1.00 14.23 C ATOM 1180 CG LEU A 78 11.299 11.208 -5.135 1.00 15.05 C ATOM 1181 CD1 LEU A 78 11.534 12.726 -5.104 1.00 34.43 C ATOM 1182 CD2 LEU A 78 10.025 10.821 -4.364 1.00 45.24 C ATOM 0 H LEU A 78 12.901 8.991 -5.733 1.00 44.24 H new ATOM 0 HA LEU A 78 10.106 8.872 -6.209 1.00 21.22 H new ATOM 0 HB2 LEU A 78 12.198 10.917 -7.085 1.00 14.23 H new ATOM 0 HB3 LEU A 78 10.464 11.167 -7.133 1.00 14.23 H new ATOM 0 HG LEU A 78 12.147 10.742 -4.633 1.00 15.05 H new ATOM 0 HD11 LEU A 78 11.554 13.070 -4.070 1.00 34.43 H new ATOM 0 HD12 LEU A 78 12.486 12.957 -5.582 1.00 34.43 H new ATOM 0 HD13 LEU A 78 10.729 13.230 -5.639 1.00 34.43 H new ATOM 0 HD21 LEU A 78 10.079 11.217 -3.350 1.00 45.24 H new ATOM 0 HD22 LEU A 78 9.153 11.236 -4.870 1.00 45.24 H new ATOM 0 HD23 LEU A 78 9.939 9.735 -4.325 1.00 45.24 H new ATOM 1194 N SER A 79 12.101 8.366 -8.774 1.00 25.13 N ATOM 1195 CA SER A 79 12.207 7.893 -10.166 1.00 0.45 C ATOM 1196 C SER A 79 11.351 6.634 -10.411 1.00 13.22 C ATOM 1197 O SER A 79 10.777 6.470 -11.485 1.00 11.33 O ATOM 1198 CB SER A 79 13.688 7.597 -10.503 1.00 20.11 C ATOM 1199 OG SER A 79 14.514 8.723 -10.257 1.00 63.51 O ATOM 0 H SER A 79 13.001 8.410 -8.295 1.00 25.13 H new ATOM 0 HA SER A 79 11.828 8.681 -10.817 1.00 0.45 H new ATOM 0 HB2 SER A 79 14.036 6.753 -9.907 1.00 20.11 H new ATOM 0 HB3 SER A 79 13.772 7.305 -11.550 1.00 20.11 H new ATOM 0 HG SER A 79 15.443 8.502 -10.478 1.00 63.51 H new ATOM 1205 N ASP A 80 11.276 5.764 -9.384 1.00 1.33 N ATOM 1206 CA ASP A 80 10.516 4.502 -9.448 1.00 30.24 C ATOM 1207 C ASP A 80 9.001 4.768 -9.505 1.00 73.44 C ATOM 1208 O ASP A 80 8.295 4.151 -10.287 1.00 53.41 O ATOM 1209 CB ASP A 80 10.859 3.587 -8.244 1.00 53.05 C ATOM 1210 CG ASP A 80 12.312 3.093 -8.262 1.00 53.20 C ATOM 1211 OD1 ASP A 80 12.651 2.269 -9.138 1.00 52.33 O ATOM 1212 OD2 ASP A 80 13.126 3.541 -7.426 1.00 10.01 O1- ATOM 0 H ASP A 80 11.740 5.917 -8.489 1.00 1.33 H new ATOM 0 HA ASP A 80 10.806 3.988 -10.365 1.00 30.24 H new ATOM 0 HB2 ASP A 80 10.678 4.132 -7.317 1.00 53.05 H new ATOM 0 HB3 ASP A 80 10.189 2.728 -8.245 1.00 53.05 H new ATOM 1217 N LEU A 81 8.516 5.695 -8.662 1.00 74.15 N ATOM 1218 CA LEU A 81 7.090 6.109 -8.652 1.00 5.11 C ATOM 1219 C LEU A 81 6.725 6.911 -9.917 1.00 21.15 C ATOM 1220 O LEU A 81 5.611 6.788 -10.448 1.00 13.13 O ATOM 1221 CB LEU A 81 6.779 6.941 -7.363 1.00 54.12 C ATOM 1222 CG LEU A 81 6.444 6.100 -6.094 1.00 51.30 C ATOM 1223 CD1 LEU A 81 6.409 6.963 -4.823 1.00 0.24 C ATOM 1224 CD2 LEU A 81 5.107 5.349 -6.285 1.00 3.20 C ATOM 0 H LEU A 81 9.090 6.179 -7.971 1.00 74.15 H new ATOM 0 HA LEU A 81 6.478 5.207 -8.648 1.00 5.11 H new ATOM 0 HB2 LEU A 81 7.638 7.574 -7.143 1.00 54.12 H new ATOM 0 HB3 LEU A 81 5.939 7.604 -7.572 1.00 54.12 H new ATOM 0 HG LEU A 81 7.243 5.370 -5.963 1.00 51.30 H new ATOM 0 HD11 LEU A 81 6.172 6.336 -3.964 1.00 0.24 H new ATOM 0 HD12 LEU A 81 7.382 7.430 -4.674 1.00 0.24 H new ATOM 0 HD13 LEU A 81 5.648 7.736 -4.929 1.00 0.24 H new ATOM 0 HD21 LEU A 81 4.886 4.766 -5.391 1.00 3.20 H new ATOM 0 HD22 LEU A 81 4.307 6.069 -6.456 1.00 3.20 H new ATOM 0 HD23 LEU A 81 5.184 4.682 -7.143 1.00 3.20 H new ATOM 1236 N PHE A 82 7.682 7.722 -10.385 1.00 24.12 N ATOM 1237 CA PHE A 82 7.473 8.685 -11.481 1.00 60.00 C ATOM 1238 C PHE A 82 7.405 7.961 -12.840 1.00 71.45 C ATOM 1239 O PHE A 82 6.610 8.319 -13.716 1.00 4.01 O ATOM 1240 CB PHE A 82 8.630 9.727 -11.462 1.00 43.43 C ATOM 1241 CG PHE A 82 8.318 11.037 -12.175 1.00 12.01 C ATOM 1242 CD1 PHE A 82 7.612 12.046 -11.514 1.00 13.30 C ATOM 1243 CD2 PHE A 82 8.731 11.270 -13.490 1.00 61.11 C ATOM 1244 CE1 PHE A 82 7.331 13.241 -12.143 1.00 43.04 C ATOM 1245 CE2 PHE A 82 8.446 12.468 -14.117 1.00 71.25 C ATOM 1246 CZ PHE A 82 7.747 13.454 -13.443 1.00 71.24 C ATOM 0 H PHE A 82 8.632 7.731 -10.013 1.00 24.12 H new ATOM 0 HA PHE A 82 6.522 9.198 -11.339 1.00 60.00 H new ATOM 0 HB2 PHE A 82 8.887 9.945 -10.426 1.00 43.43 H new ATOM 0 HB3 PHE A 82 9.511 9.280 -11.922 1.00 43.43 H new ATOM 0 HD1 PHE A 82 7.282 11.888 -10.498 1.00 13.30 H new ATOM 0 HD2 PHE A 82 9.279 10.506 -14.021 1.00 61.11 H new ATOM 0 HE1 PHE A 82 6.785 14.011 -11.618 1.00 43.04 H new ATOM 0 HE2 PHE A 82 8.769 12.635 -15.134 1.00 71.25 H new ATOM 0 HZ PHE A 82 7.527 14.391 -13.934 1.00 71.24 H new ATOM 1256 N ASN A 83 8.263 6.940 -12.986 1.00 71.43 N ATOM 1257 CA ASN A 83 8.368 6.136 -14.218 1.00 50.35 C ATOM 1258 C ASN A 83 7.371 4.965 -14.183 1.00 43.32 C ATOM 1259 O ASN A 83 6.869 4.533 -15.226 1.00 2.43 O ATOM 1260 CB ASN A 83 9.824 5.610 -14.366 1.00 25.24 C ATOM 1261 CG ASN A 83 10.080 4.889 -15.692 1.00 54.41 C ATOM 1262 OD1 ASN A 83 9.880 3.678 -15.809 1.00 3.24 O ATOM 1263 ND2 ASN A 83 10.530 5.623 -16.693 1.00 11.23 N ATOM 0 H ASN A 83 8.907 6.646 -12.252 1.00 71.43 H new ATOM 0 HA ASN A 83 8.124 6.760 -15.077 1.00 50.35 H new ATOM 0 HB2 ASN A 83 10.516 6.448 -14.278 1.00 25.24 H new ATOM 0 HB3 ASN A 83 10.041 4.929 -13.543 1.00 25.24 H new ATOM 0 HD21 ASN A 83 10.723 5.190 -17.596 1.00 11.23 H new ATOM 0 HD22 ASN A 83 10.685 6.623 -16.563 1.00 11.23 H new ATOM 1270 N HIS A 84 7.079 4.455 -12.972 1.00 15.15 N ATOM 1271 CA HIS A 84 6.171 3.309 -12.772 1.00 42.10 C ATOM 1272 C HIS A 84 4.997 3.765 -11.878 1.00 13.12 C ATOM 1273 O HIS A 84 5.082 3.666 -10.642 1.00 54.15 O ATOM 1274 CB HIS A 84 6.921 2.112 -12.126 1.00 72.20 C ATOM 1275 CG HIS A 84 8.210 1.724 -12.801 1.00 43.14 C ATOM 1276 ND1 HIS A 84 8.315 0.693 -13.708 1.00 55.03 N ATOM 1277 CD2 HIS A 84 9.459 2.243 -12.691 1.00 43.43 C ATOM 1278 CE1 HIS A 84 9.562 0.601 -14.121 1.00 31.22 C ATOM 1279 NE2 HIS A 84 10.274 1.526 -13.521 1.00 32.13 N ATOM 0 H HIS A 84 7.466 4.826 -12.104 1.00 15.15 H new ATOM 0 HA HIS A 84 5.792 2.971 -13.736 1.00 42.10 H new ATOM 0 HB2 HIS A 84 7.134 2.356 -11.085 1.00 72.20 H new ATOM 0 HB3 HIS A 84 6.257 1.248 -12.122 1.00 72.20 H new ATOM 0 HD2 HIS A 84 9.755 3.070 -12.063 1.00 43.43 H new ATOM 0 HE1 HIS A 84 9.937 -0.117 -14.835 1.00 31.22 H new ATOM 0 HE2 HIS A 84 11.273 1.684 -13.653 1.00 32.13 H new ATOM 1288 N PRO A 85 3.903 4.328 -12.484 1.00 12.11 N ATOM 1289 CA PRO A 85 2.761 4.882 -11.724 1.00 14.33 C ATOM 1290 C PRO A 85 1.891 3.780 -11.085 1.00 63.32 C ATOM 1291 O PRO A 85 1.491 3.912 -9.918 1.00 54.33 O ATOM 1292 CB PRO A 85 1.975 5.708 -12.787 1.00 72.15 C ATOM 1293 CG PRO A 85 2.849 5.731 -14.015 1.00 11.34 C ATOM 1294 CD PRO A 85 3.681 4.476 -13.943 1.00 63.43 C ATOM 0 HA PRO A 85 3.082 5.488 -10.877 1.00 14.33 H new ATOM 0 HB2 PRO A 85 1.009 5.250 -13.002 1.00 72.15 H new ATOM 0 HB3 PRO A 85 1.776 6.718 -12.429 1.00 72.15 H new ATOM 0 HG2 PRO A 85 2.248 5.751 -14.924 1.00 11.34 H new ATOM 0 HG3 PRO A 85 3.480 6.620 -14.031 1.00 11.34 H new ATOM 0 HD2 PRO A 85 3.159 3.617 -14.364 1.00 63.43 H new ATOM 0 HD3 PRO A 85 4.619 4.578 -14.489 1.00 63.43 H new ATOM 1302 N ARG A 86 1.595 2.709 -11.870 1.00 35.33 N ATOM 1303 CA ARG A 86 0.850 1.525 -11.385 1.00 52.33 C ATOM 1304 C ARG A 86 1.512 0.932 -10.131 1.00 60.22 C ATOM 1305 O ARG A 86 2.739 0.926 -10.010 1.00 45.42 O ATOM 1306 CB ARG A 86 0.730 0.418 -12.477 1.00 5.20 C ATOM 1307 CG ARG A 86 -0.455 0.567 -13.453 1.00 44.40 C ATOM 1308 CD ARG A 86 -0.407 1.835 -14.300 1.00 74.33 C ATOM 1309 NE ARG A 86 0.723 1.814 -15.234 1.00 11.24 N ATOM 1310 CZ ARG A 86 1.080 2.821 -16.034 1.00 15.32 C ATOM 1311 NH1 ARG A 86 0.417 3.973 -16.023 1.00 11.03 N1+ ATOM 1312 NH2 ARG A 86 2.112 2.667 -16.847 1.00 51.52 N ATOM 0 H ARG A 86 1.867 2.646 -12.851 1.00 35.33 H new ATOM 0 HA ARG A 86 -0.153 1.871 -11.137 1.00 52.33 H new ATOM 0 HB2 ARG A 86 1.654 0.403 -13.056 1.00 5.20 H new ATOM 0 HB3 ARG A 86 0.649 -0.549 -11.981 1.00 5.20 H new ATOM 0 HG2 ARG A 86 -0.478 -0.299 -14.115 1.00 44.40 H new ATOM 0 HG3 ARG A 86 -1.384 0.558 -12.884 1.00 44.40 H new ATOM 0 HD2 ARG A 86 -1.339 1.938 -14.856 1.00 74.33 H new ATOM 0 HD3 ARG A 86 -0.327 2.706 -13.649 1.00 74.33 H new ATOM 0 HE ARG A 86 1.281 0.961 -15.276 1.00 11.24 H new ATOM 0 HH11 ARG A 86 -0.378 4.098 -15.396 1.00 11.03 H new ATOM 0 HH12 ARG A 86 0.703 4.732 -16.641 1.00 11.03 H new ATOM 0 HH21 ARG A 86 2.626 1.786 -16.858 1.00 51.52 H new ATOM 0 HH22 ARG A 86 2.394 3.429 -17.463 1.00 51.52 H new ATOM 1326 N LEU A 87 0.665 0.433 -9.221 1.00 52.23 N ATOM 1327 CA LEU A 87 1.093 -0.204 -7.970 1.00 35.35 C ATOM 1328 C LEU A 87 1.965 -1.434 -8.261 1.00 4.43 C ATOM 1329 O LEU A 87 3.005 -1.623 -7.626 1.00 70.10 O ATOM 1330 CB LEU A 87 -0.172 -0.568 -7.143 1.00 71.12 C ATOM 1331 CG LEU A 87 0.006 -0.935 -5.621 1.00 12.14 C ATOM 1332 CD1 LEU A 87 -1.336 -0.774 -4.878 1.00 51.01 C ATOM 1333 CD2 LEU A 87 0.562 -2.367 -5.408 1.00 40.12 C ATOM 0 H LEU A 87 -0.348 0.461 -9.335 1.00 52.23 H new ATOM 0 HA LEU A 87 1.707 0.483 -7.387 1.00 35.35 H new ATOM 0 HB2 LEU A 87 -0.861 0.274 -7.203 1.00 71.12 H new ATOM 0 HB3 LEU A 87 -0.657 -1.412 -7.633 1.00 71.12 H new ATOM 0 HG LEU A 87 0.743 -0.244 -5.212 1.00 12.14 H new ATOM 0 HD11 LEU A 87 -1.203 -1.030 -3.827 1.00 51.01 H new ATOM 0 HD12 LEU A 87 -1.676 0.258 -4.960 1.00 51.01 H new ATOM 0 HD13 LEU A 87 -2.079 -1.437 -5.321 1.00 51.01 H new ATOM 0 HD21 LEU A 87 0.663 -2.563 -4.341 1.00 40.12 H new ATOM 0 HD22 LEU A 87 -0.123 -3.092 -5.847 1.00 40.12 H new ATOM 0 HD23 LEU A 87 1.537 -2.454 -5.887 1.00 40.12 H new ATOM 1345 N ALA A 88 1.536 -2.249 -9.246 1.00 11.20 N ATOM 1346 CA ALA A 88 2.249 -3.472 -9.633 1.00 54.51 C ATOM 1347 C ALA A 88 3.551 -3.151 -10.382 1.00 72.31 C ATOM 1348 O ALA A 88 4.539 -3.853 -10.204 1.00 71.01 O ATOM 1349 CB ALA A 88 1.351 -4.382 -10.468 1.00 4.35 C ATOM 0 H ALA A 88 0.690 -2.075 -9.789 1.00 11.20 H new ATOM 0 HA ALA A 88 2.517 -4.001 -8.719 1.00 54.51 H new ATOM 0 HB1 ALA A 88 1.901 -5.282 -10.743 1.00 4.35 H new ATOM 0 HB2 ALA A 88 0.471 -4.658 -9.887 1.00 4.35 H new ATOM 0 HB3 ALA A 88 1.039 -3.857 -11.371 1.00 4.35 H new ATOM 1355 N ASP A 89 3.540 -2.082 -11.210 1.00 21.05 N ATOM 1356 CA ASP A 89 4.753 -1.611 -11.917 1.00 73.42 C ATOM 1357 C ASP A 89 5.811 -1.118 -10.916 1.00 74.44 C ATOM 1358 O ASP A 89 7.010 -1.396 -11.067 1.00 30.21 O ATOM 1359 CB ASP A 89 4.420 -0.481 -12.947 1.00 52.41 C ATOM 1360 CG ASP A 89 3.831 -0.984 -14.283 1.00 34.03 C ATOM 1361 OD1 ASP A 89 4.313 -2.016 -14.802 1.00 34.35 O ATOM 1362 OD2 ASP A 89 2.929 -0.320 -14.850 1.00 52.34 O1- ATOM 0 H ASP A 89 2.705 -1.529 -11.405 1.00 21.05 H new ATOM 0 HA ASP A 89 5.156 -2.461 -12.468 1.00 73.42 H new ATOM 0 HB2 ASP A 89 3.713 0.212 -12.491 1.00 52.41 H new ATOM 0 HB3 ASP A 89 5.329 0.083 -13.155 1.00 52.41 H new ATOM 1367 N PHE A 90 5.345 -0.387 -9.890 1.00 40.31 N ATOM 1368 CA PHE A 90 6.196 0.137 -8.819 1.00 64.41 C ATOM 1369 C PHE A 90 6.740 -1.019 -7.959 1.00 55.44 C ATOM 1370 O PHE A 90 7.920 -1.043 -7.617 1.00 71.35 O ATOM 1371 CB PHE A 90 5.404 1.157 -7.963 1.00 13.53 C ATOM 1372 CG PHE A 90 6.199 1.762 -6.817 1.00 70.33 C ATOM 1373 CD1 PHE A 90 5.725 1.706 -5.508 1.00 34.25 C ATOM 1374 CD2 PHE A 90 7.428 2.383 -7.049 1.00 61.20 C ATOM 1375 CE1 PHE A 90 6.449 2.249 -4.472 1.00 71.14 C ATOM 1376 CE2 PHE A 90 8.151 2.924 -6.008 1.00 55.13 C ATOM 1377 CZ PHE A 90 7.662 2.858 -4.724 1.00 2.52 C ATOM 0 H PHE A 90 4.360 -0.144 -9.783 1.00 40.31 H new ATOM 0 HA PHE A 90 7.048 0.656 -9.257 1.00 64.41 H new ATOM 0 HB2 PHE A 90 5.052 1.961 -8.610 1.00 13.53 H new ATOM 0 HB3 PHE A 90 4.521 0.664 -7.557 1.00 13.53 H new ATOM 0 HD1 PHE A 90 4.777 1.230 -5.304 1.00 34.25 H new ATOM 0 HD2 PHE A 90 7.816 2.440 -8.055 1.00 61.20 H new ATOM 0 HE1 PHE A 90 6.069 2.199 -3.462 1.00 71.14 H new ATOM 0 HE2 PHE A 90 9.101 3.400 -6.200 1.00 55.13 H new ATOM 0 HZ PHE A 90 8.229 3.284 -3.910 1.00 2.52 H new ATOM 1387 N ALA A 91 5.880 -2.000 -7.670 1.00 44.42 N ATOM 1388 CA ALA A 91 6.259 -3.196 -6.899 1.00 12.33 C ATOM 1389 C ALA A 91 7.270 -4.067 -7.683 1.00 0.10 C ATOM 1390 O ALA A 91 8.152 -4.699 -7.092 1.00 73.13 O ATOM 1391 CB ALA A 91 5.003 -4.002 -6.534 1.00 43.22 C ATOM 0 H ALA A 91 4.903 -1.991 -7.962 1.00 44.42 H new ATOM 0 HA ALA A 91 6.748 -2.877 -5.979 1.00 12.33 H new ATOM 0 HB1 ALA A 91 5.291 -4.885 -5.964 1.00 43.22 H new ATOM 0 HB2 ALA A 91 4.336 -3.384 -5.933 1.00 43.22 H new ATOM 0 HB3 ALA A 91 4.490 -4.310 -7.445 1.00 43.22 H new ATOM 1397 N ALA A 92 7.151 -4.042 -9.025 1.00 44.44 N ATOM 1398 CA ALA A 92 8.001 -4.840 -9.935 1.00 0.22 C ATOM 1399 C ALA A 92 9.398 -4.223 -10.134 1.00 24.23 C ATOM 1400 O ALA A 92 10.296 -4.890 -10.665 1.00 22.24 O ATOM 1401 CB ALA A 92 7.297 -5.012 -11.291 1.00 12.21 C ATOM 0 H ALA A 92 6.462 -3.468 -9.511 1.00 44.44 H new ATOM 0 HA ALA A 92 8.149 -5.814 -9.469 1.00 0.22 H new ATOM 0 HB1 ALA A 92 7.928 -5.601 -11.957 1.00 12.21 H new ATOM 0 HB2 ALA A 92 6.346 -5.525 -11.145 1.00 12.21 H new ATOM 0 HB3 ALA A 92 7.117 -4.033 -11.734 1.00 12.21 H new ATOM 1407 N THR A 93 9.585 -2.954 -9.724 1.00 0.21 N ATOM 1408 CA THR A 93 10.887 -2.256 -9.842 1.00 51.10 C ATOM 1409 C THR A 93 11.585 -2.123 -8.471 1.00 21.53 C ATOM 1410 O THR A 93 12.726 -1.677 -8.408 1.00 35.52 O ATOM 1411 CB THR A 93 10.723 -0.847 -10.531 1.00 63.43 C ATOM 1412 OG1 THR A 93 12.009 -0.250 -10.798 1.00 62.22 O ATOM 1413 CG2 THR A 93 9.886 0.125 -9.690 1.00 1.34 C ATOM 0 H THR A 93 8.849 -2.386 -9.305 1.00 0.21 H new ATOM 0 HA THR A 93 11.525 -2.868 -10.480 1.00 51.10 H new ATOM 0 HB THR A 93 10.196 -1.027 -11.468 1.00 63.43 H new ATOM 0 HG1 THR A 93 12.643 -0.511 -10.097 1.00 62.22 H new ATOM 0 HG21 THR A 93 9.805 1.079 -10.210 1.00 1.34 H new ATOM 0 HG22 THR A 93 8.890 -0.291 -9.537 1.00 1.34 H new ATOM 0 HG23 THR A 93 10.368 0.278 -8.724 1.00 1.34 H new ATOM 1421 N LEU A 94 10.908 -2.537 -7.377 1.00 22.25 N ATOM 1422 CA LEU A 94 11.474 -2.439 -6.010 1.00 5.30 C ATOM 1423 C LEU A 94 12.449 -3.585 -5.714 1.00 63.41 C ATOM 1424 O LEU A 94 12.150 -4.755 -5.975 1.00 51.23 O ATOM 1425 CB LEU A 94 10.354 -2.421 -4.931 1.00 35.43 C ATOM 1426 CG LEU A 94 9.494 -1.128 -4.868 1.00 1.41 C ATOM 1427 CD1 LEU A 94 8.440 -1.221 -3.755 1.00 10.34 C ATOM 1428 CD2 LEU A 94 10.375 0.129 -4.705 1.00 72.11 C ATOM 0 H LEU A 94 9.972 -2.941 -7.412 1.00 22.25 H new ATOM 0 HA LEU A 94 12.021 -1.497 -5.969 1.00 5.30 H new ATOM 0 HB2 LEU A 94 9.691 -3.267 -5.109 1.00 35.43 H new ATOM 0 HB3 LEU A 94 10.814 -2.577 -3.955 1.00 35.43 H new ATOM 0 HG LEU A 94 8.968 -1.034 -5.818 1.00 1.41 H new ATOM 0 HD11 LEU A 94 7.852 -0.303 -3.733 1.00 10.34 H new ATOM 0 HD12 LEU A 94 7.782 -2.069 -3.947 1.00 10.34 H new ATOM 0 HD13 LEU A 94 8.936 -1.357 -2.794 1.00 10.34 H new ATOM 0 HD21 LEU A 94 9.741 1.015 -4.665 1.00 72.11 H new ATOM 0 HD22 LEU A 94 10.951 0.053 -3.783 1.00 72.11 H new ATOM 0 HD23 LEU A 94 11.056 0.209 -5.552 1.00 72.11 H new ATOM 1440 N ARG A 95 13.612 -3.214 -5.173 1.00 33.33 N ATOM 1441 CA ARG A 95 14.631 -4.146 -4.643 1.00 42.55 C ATOM 1442 C ARG A 95 14.635 -4.050 -3.109 1.00 0.13 C ATOM 1443 O ARG A 95 14.062 -3.122 -2.535 1.00 74.40 O ATOM 1444 CB ARG A 95 16.066 -3.804 -5.171 1.00 11.44 C ATOM 1445 CG ARG A 95 16.313 -4.035 -6.681 1.00 3.42 C ATOM 1446 CD ARG A 95 15.568 -3.041 -7.602 1.00 31.42 C ATOM 1447 NE ARG A 95 15.855 -3.289 -9.024 1.00 14.40 N ATOM 1448 CZ ARG A 95 15.668 -2.415 -10.019 1.00 34.01 C ATOM 1449 NH1 ARG A 95 15.172 -1.204 -9.781 1.00 45.31 N1+ ATOM 1450 NH2 ARG A 95 15.997 -2.755 -11.255 1.00 30.53 N ATOM 0 H ARG A 95 13.885 -2.235 -5.086 1.00 33.33 H new ATOM 0 HA ARG A 95 14.377 -5.152 -4.977 1.00 42.55 H new ATOM 0 HB2 ARG A 95 16.273 -2.758 -4.946 1.00 11.44 H new ATOM 0 HB3 ARG A 95 16.788 -4.399 -4.611 1.00 11.44 H new ATOM 0 HG2 ARG A 95 17.383 -3.965 -6.878 1.00 3.42 H new ATOM 0 HG3 ARG A 95 16.008 -5.050 -6.937 1.00 3.42 H new ATOM 0 HD2 ARG A 95 14.495 -3.121 -7.429 1.00 31.42 H new ATOM 0 HD3 ARG A 95 15.857 -2.022 -7.346 1.00 31.42 H new ATOM 0 HE ARG A 95 16.228 -4.205 -9.272 1.00 14.40 H new ATOM 0 HH11 ARG A 95 14.928 -0.931 -8.829 1.00 45.31 H new ATOM 0 HH12 ARG A 95 15.035 -0.549 -10.551 1.00 45.31 H new ATOM 0 HH21 ARG A 95 16.390 -3.677 -11.443 1.00 30.53 H new ATOM 0 HH22 ARG A 95 15.858 -2.095 -12.020 1.00 30.53 H new ATOM 1464 N LYS A 96 15.316 -5.000 -2.459 1.00 73.11 N ATOM 1465 CA LYS A 96 15.552 -4.968 -1.012 1.00 72.24 C ATOM 1466 C LYS A 96 16.721 -4.014 -0.699 1.00 33.53 C ATOM 1467 O LYS A 96 17.487 -3.640 -1.596 1.00 35.13 O ATOM 1468 CB LYS A 96 15.839 -6.395 -0.489 1.00 3.24 C ATOM 1469 CG LYS A 96 14.683 -7.396 -0.715 1.00 43.30 C ATOM 1470 CD LYS A 96 15.041 -8.826 -0.239 1.00 3.25 C ATOM 1471 CE LYS A 96 13.899 -9.830 -0.458 1.00 62.43 C ATOM 1472 NZ LYS A 96 14.286 -11.210 -0.048 1.00 22.24 N1+ ATOM 0 H LYS A 96 15.720 -5.814 -2.923 1.00 73.11 H new ATOM 0 HA LYS A 96 14.661 -4.598 -0.505 1.00 72.24 H new ATOM 0 HB2 LYS A 96 16.736 -6.776 -0.978 1.00 3.24 H new ATOM 0 HB3 LYS A 96 16.056 -6.342 0.578 1.00 3.24 H new ATOM 0 HG2 LYS A 96 13.797 -7.050 -0.183 1.00 43.30 H new ATOM 0 HG3 LYS A 96 14.429 -7.421 -1.775 1.00 43.30 H new ATOM 0 HD2 LYS A 96 15.928 -9.170 -0.771 1.00 3.25 H new ATOM 0 HD3 LYS A 96 15.296 -8.798 0.820 1.00 3.25 H new ATOM 0 HE2 LYS A 96 13.024 -9.514 0.110 1.00 62.43 H new ATOM 0 HE3 LYS A 96 13.613 -9.831 -1.510 1.00 62.43 H new ATOM 0 HZ1 LYS A 96 13.489 -11.857 -0.211 1.00 22.24 H new ATOM 0 HZ2 LYS A 96 15.105 -11.522 -0.608 1.00 22.24 H new ATOM 0 HZ3 LYS A 96 14.535 -11.215 0.962 1.00 22.24 H new ATOM 1486 N THR A 97 16.841 -3.629 0.575 1.00 64.33 N ATOM 1487 CA THR A 97 17.882 -2.707 1.047 1.00 24.42 C ATOM 1488 C THR A 97 19.170 -3.477 1.378 1.00 43.32 C ATOM 1489 O THR A 97 19.109 -4.621 1.855 1.00 4.33 O ATOM 1490 CB THR A 97 17.388 -1.937 2.319 1.00 24.15 C ATOM 1491 OG1 THR A 97 16.080 -1.426 2.066 1.00 55.25 O ATOM 1492 CG2 THR A 97 18.320 -0.764 2.708 1.00 60.14 C ATOM 0 H THR A 97 16.215 -3.950 1.314 1.00 64.33 H new ATOM 0 HA THR A 97 18.091 -1.990 0.253 1.00 24.42 H new ATOM 0 HB THR A 97 17.387 -2.641 3.151 1.00 24.15 H new ATOM 0 HG1 THR A 97 15.759 -0.943 2.856 1.00 55.25 H new ATOM 0 HG21 THR A 97 17.928 -0.267 3.596 1.00 60.14 H new ATOM 0 HG22 THR A 97 19.319 -1.147 2.917 1.00 60.14 H new ATOM 0 HG23 THR A 97 18.370 -0.051 1.885 1.00 60.14 H new