USER MOD reduce.3.24.130724 H: found=0, std=0, add=567, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 568 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 83 ASN : amide:sc= -0.0781 K(o=-0.79,f=-1.8!) USER MOD Set 1.2: A 84 HIS : no HD1:sc= -0.713 K(o=-0.79,f=-3.5!) USER MOD Set 2.1: A 77 GLN : amide:sc= 0.342 K(o=-0.3,f=-4.2!) USER MOD Set 2.2: A 79 SER OG : rot 180:sc= -0.642 USER MOD Set 3.1: A 32 GLN : amide:sc= 0.162 X(o=0.62,f=0.4) USER MOD Set 3.2: A 74 TYR OH : rot 41:sc= 0.463 USER MOD Set 4.1: A 68 GLN : amide:sc= -2.67! K(o=-2.7!,f=-0.11) USER MOD Set 4.2: A 71 GLN : amide:sc= 0 K(o=-2.7,f=-0.3) USER MOD Set 5.1: A 47 THR OG1 : rot -25:sc= 0.658 USER MOD Set 5.2: A 50 THR OG1 : rot -150:sc= 1.4 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ -123:sc= -0.0237 (180deg=-0.3) USER MOD Single : A 38 GLN : amide:sc= -0.0309 X(o=-0.031,f=-0.26) USER MOD Single : A 39 GLN : amide:sc=-0.00712 X(o=-0.0071,f=-0.15) USER MOD Single : A 42 SER OG : rot -17:sc= 0.205 USER MOD Single : A 43 THR OG1 : rot -130:sc= -1.52 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 GLN : amide:sc= -0.248 X(o=-0.25,f=0) USER MOD Single : A 55 GLN : amide:sc= -0.162 X(o=-0.16,f=-0.32) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 69:sc= 1.02 USER MOD Single : A 66 THR OG1 : rot -78:sc= 1.12 USER MOD Single : A 70 HIS : no HD1:sc= -0.945 K(o=-0.95,f=-4.5!) USER MOD Single : A 93 THR OG1 : rot -35:sc= 0.144 USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 97 THR OG1 : rot 180:sc= -0.422 USER MOD ----------------------------------------------------------------- ATOM 353 N LEU A 24 -7.197 -6.178 -7.750 1.00 70.13 N ATOM 354 CA LEU A 24 -6.766 -6.062 -6.335 1.00 15.42 C ATOM 355 C LEU A 24 -5.364 -6.686 -6.112 1.00 54.23 C ATOM 356 O LEU A 24 -5.061 -7.752 -6.667 1.00 53.50 O ATOM 357 CB LEU A 24 -7.822 -6.667 -5.356 1.00 23.13 C ATOM 358 CG LEU A 24 -9.120 -5.811 -5.139 1.00 54.24 C ATOM 359 CD1 LEU A 24 -9.997 -5.749 -6.406 1.00 23.24 C ATOM 360 CD2 LEU A 24 -9.917 -6.308 -3.912 1.00 25.41 C ATOM 0 HA LEU A 24 -6.689 -4.998 -6.111 1.00 15.42 H new ATOM 0 HB2 LEU A 24 -8.115 -7.649 -5.728 1.00 23.13 H new ATOM 0 HB3 LEU A 24 -7.346 -6.822 -4.388 1.00 23.13 H new ATOM 0 HG LEU A 24 -8.801 -4.789 -4.934 1.00 54.24 H new ATOM 0 HD11 LEU A 24 -10.883 -5.146 -6.206 1.00 23.24 H new ATOM 0 HD12 LEU A 24 -9.428 -5.300 -7.220 1.00 23.24 H new ATOM 0 HD13 LEU A 24 -10.300 -6.757 -6.688 1.00 23.24 H new ATOM 0 HD21 LEU A 24 -10.810 -5.696 -3.786 1.00 25.41 H new ATOM 0 HD22 LEU A 24 -10.207 -7.348 -4.063 1.00 25.41 H new ATOM 0 HD23 LEU A 24 -9.296 -6.231 -3.019 1.00 25.41 H new ATOM 372 N PRO A 25 -4.487 -5.998 -5.311 1.00 3.20 N ATOM 373 CA PRO A 25 -3.055 -6.356 -5.198 1.00 15.23 C ATOM 374 C PRO A 25 -2.861 -7.696 -4.456 1.00 10.44 C ATOM 375 O PRO A 25 -3.253 -7.850 -3.288 1.00 65.24 O ATOM 376 CB PRO A 25 -2.455 -5.152 -4.427 1.00 54.21 C ATOM 377 CG PRO A 25 -3.591 -4.620 -3.606 1.00 73.12 C ATOM 378 CD PRO A 25 -4.838 -4.844 -4.429 1.00 44.30 C ATOM 0 HA PRO A 25 -2.570 -6.517 -6.161 1.00 15.23 H new ATOM 0 HB2 PRO A 25 -1.622 -5.462 -3.796 1.00 54.21 H new ATOM 0 HB3 PRO A 25 -2.073 -4.395 -5.111 1.00 54.21 H new ATOM 0 HG2 PRO A 25 -3.657 -5.137 -2.649 1.00 73.12 H new ATOM 0 HG3 PRO A 25 -3.452 -3.561 -3.387 1.00 73.12 H new ATOM 0 HD2 PRO A 25 -5.697 -5.071 -3.798 1.00 44.30 H new ATOM 0 HD3 PRO A 25 -5.095 -3.960 -5.012 1.00 44.30 H new ATOM 386 N GLN A 26 -2.248 -8.660 -5.159 1.00 23.25 N ATOM 387 CA GLN A 26 -2.104 -10.049 -4.697 1.00 65.11 C ATOM 388 C GLN A 26 -0.622 -10.447 -4.768 1.00 1.14 C ATOM 389 O GLN A 26 -0.070 -10.647 -5.856 1.00 24.32 O ATOM 390 CB GLN A 26 -3.003 -10.995 -5.561 1.00 40.32 C ATOM 391 CG GLN A 26 -4.518 -10.728 -5.412 1.00 4.01 C ATOM 392 CD GLN A 26 -5.405 -11.553 -6.348 1.00 1.43 C ATOM 393 OE1 GLN A 26 -5.831 -12.666 -6.018 1.00 43.54 O ATOM 394 NE2 GLN A 26 -5.692 -11.010 -7.527 1.00 74.32 N ATOM 0 H GLN A 26 -1.833 -8.495 -6.076 1.00 23.25 H new ATOM 0 HA GLN A 26 -2.436 -10.141 -3.663 1.00 65.11 H new ATOM 0 HB2 GLN A 26 -2.726 -10.885 -6.610 1.00 40.32 H new ATOM 0 HB3 GLN A 26 -2.797 -12.029 -5.284 1.00 40.32 H new ATOM 0 HG2 GLN A 26 -4.810 -10.932 -4.382 1.00 4.01 H new ATOM 0 HG3 GLN A 26 -4.707 -9.670 -5.593 1.00 4.01 H new ATOM 0 HE21 GLN A 26 -5.324 -10.090 -7.768 1.00 74.32 H new ATOM 0 HE22 GLN A 26 -6.280 -11.514 -8.191 1.00 74.32 H new ATOM 403 N GLY A 27 0.010 -10.511 -3.590 1.00 31.41 N ATOM 404 CA GLY A 27 1.440 -10.796 -3.453 1.00 21.34 C ATOM 405 C GLY A 27 2.002 -10.134 -2.204 1.00 51.41 C ATOM 406 O GLY A 27 1.320 -9.298 -1.596 1.00 3.13 O ATOM 0 H GLY A 27 -0.463 -10.365 -2.698 1.00 31.41 H new ATOM 0 HA2 GLY A 27 1.598 -11.873 -3.402 1.00 21.34 H new ATOM 0 HA3 GLY A 27 1.974 -10.437 -4.333 1.00 21.34 H new ATOM 410 N ASP A 28 3.241 -10.489 -1.820 1.00 13.12 N ATOM 411 CA ASP A 28 3.876 -9.950 -0.597 1.00 41.31 C ATOM 412 C ASP A 28 4.130 -8.447 -0.746 1.00 24.25 C ATOM 413 O ASP A 28 3.679 -7.647 0.075 1.00 13.01 O ATOM 414 CB ASP A 28 5.206 -10.683 -0.287 1.00 22.33 C ATOM 415 CG ASP A 28 5.018 -12.186 -0.032 1.00 52.42 C ATOM 416 OD1 ASP A 28 4.579 -12.555 1.073 1.00 1.20 O ATOM 417 OD2 ASP A 28 5.309 -13.005 -0.930 1.00 45.23 O1- ATOM 0 H ASP A 28 3.825 -11.147 -2.337 1.00 13.12 H new ATOM 0 HA ASP A 28 3.192 -10.116 0.235 1.00 41.31 H new ATOM 0 HB2 ASP A 28 5.894 -10.545 -1.121 1.00 22.33 H new ATOM 0 HB3 ASP A 28 5.670 -10.227 0.587 1.00 22.33 H new ATOM 422 N ILE A 29 4.828 -8.088 -1.832 1.00 45.12 N ATOM 423 CA ILE A 29 5.227 -6.704 -2.114 1.00 72.23 C ATOM 424 C ILE A 29 3.998 -5.872 -2.549 1.00 33.44 C ATOM 425 O ILE A 29 3.870 -4.714 -2.166 1.00 40.41 O ATOM 426 CB ILE A 29 6.353 -6.647 -3.220 1.00 73.14 C ATOM 427 CG1 ILE A 29 7.510 -7.663 -2.931 1.00 61.55 C ATOM 428 CG2 ILE A 29 6.923 -5.221 -3.376 1.00 44.52 C ATOM 429 CD1 ILE A 29 8.243 -7.480 -1.609 1.00 22.02 C ATOM 0 H ILE A 29 5.133 -8.753 -2.542 1.00 45.12 H new ATOM 0 HA ILE A 29 5.637 -6.276 -1.199 1.00 72.23 H new ATOM 0 HB ILE A 29 5.880 -6.934 -4.159 1.00 73.14 H new ATOM 0 HG12 ILE A 29 7.097 -8.671 -2.958 1.00 61.55 H new ATOM 0 HG13 ILE A 29 8.238 -7.595 -3.740 1.00 61.55 H new ATOM 0 HG21 ILE A 29 7.695 -5.220 -4.145 1.00 44.52 H new ATOM 0 HG22 ILE A 29 6.123 -4.539 -3.664 1.00 44.52 H new ATOM 0 HG23 ILE A 29 7.354 -4.896 -2.429 1.00 44.52 H new ATOM 0 HD11 ILE A 29 9.021 -8.238 -1.517 1.00 22.02 H new ATOM 0 HD12 ILE A 29 8.696 -6.489 -1.578 1.00 22.02 H new ATOM 0 HD13 ILE A 29 7.537 -7.582 -0.785 1.00 22.02 H new ATOM 441 N GLU A 30 3.080 -6.501 -3.309 1.00 34.21 N ATOM 442 CA GLU A 30 1.875 -5.835 -3.835 1.00 13.43 C ATOM 443 C GLU A 30 0.953 -5.379 -2.685 1.00 61.33 C ATOM 444 O GLU A 30 0.542 -4.223 -2.643 1.00 22.24 O ATOM 445 CB GLU A 30 1.111 -6.776 -4.808 1.00 74.55 C ATOM 446 CG GLU A 30 1.831 -7.072 -6.150 1.00 75.30 C ATOM 447 CD GLU A 30 3.130 -7.900 -6.013 1.00 21.25 C ATOM 448 OE1 GLU A 30 4.234 -7.316 -5.967 1.00 53.31 O ATOM 449 OE2 GLU A 30 3.049 -9.140 -5.936 1.00 11.23 O1- ATOM 0 H GLU A 30 3.154 -7.483 -3.574 1.00 34.21 H new ATOM 0 HA GLU A 30 2.190 -4.950 -4.388 1.00 13.43 H new ATOM 0 HB2 GLU A 30 0.923 -7.722 -4.300 1.00 74.55 H new ATOM 0 HB3 GLU A 30 0.139 -6.333 -5.026 1.00 74.55 H new ATOM 0 HG2 GLU A 30 1.143 -7.605 -6.807 1.00 75.30 H new ATOM 0 HG3 GLU A 30 2.068 -6.126 -6.637 1.00 75.30 H new ATOM 456 N LYS A 31 0.669 -6.302 -1.751 1.00 42.42 N ATOM 457 CA LYS A 31 -0.184 -6.036 -0.569 1.00 20.43 C ATOM 458 C LYS A 31 0.490 -5.039 0.399 1.00 72.31 C ATOM 459 O LYS A 31 -0.194 -4.259 1.073 1.00 64.23 O ATOM 460 CB LYS A 31 -0.537 -7.400 0.125 1.00 51.54 C ATOM 461 CG LYS A 31 -1.063 -7.331 1.593 1.00 73.43 C ATOM 462 CD LYS A 31 0.070 -7.497 2.645 1.00 15.44 C ATOM 463 CE LYS A 31 -0.354 -7.073 4.058 1.00 1.21 C ATOM 464 NZ LYS A 31 -0.660 -5.615 4.113 1.00 24.03 N1+ ATOM 0 H LYS A 31 1.023 -7.258 -1.790 1.00 42.42 H new ATOM 0 HA LYS A 31 -1.112 -5.562 -0.888 1.00 20.43 H new ATOM 0 HB2 LYS A 31 -1.289 -7.904 -0.481 1.00 51.54 H new ATOM 0 HB3 LYS A 31 0.354 -8.027 0.113 1.00 51.54 H new ATOM 0 HG2 LYS A 31 -1.563 -6.375 1.751 1.00 73.43 H new ATOM 0 HG3 LYS A 31 -1.810 -8.110 1.744 1.00 73.43 H new ATOM 0 HD2 LYS A 31 0.389 -8.539 2.665 1.00 15.44 H new ATOM 0 HD3 LYS A 31 0.932 -6.905 2.338 1.00 15.44 H new ATOM 0 HE2 LYS A 31 -1.231 -7.643 4.364 1.00 1.21 H new ATOM 0 HE3 LYS A 31 0.442 -7.307 4.765 1.00 1.21 H new ATOM 0 HZ1 LYS A 31 -0.062 -5.162 4.833 1.00 24.03 H new ATOM 0 HZ2 LYS A 31 -0.470 -5.185 3.185 1.00 24.03 H new ATOM 0 HZ3 LYS A 31 -1.661 -5.479 4.359 1.00 24.03 H new ATOM 478 N GLN A 32 1.830 -5.081 0.458 1.00 51.34 N ATOM 479 CA GLN A 32 2.630 -4.222 1.352 1.00 62.33 C ATOM 480 C GLN A 32 2.621 -2.756 0.883 1.00 21.14 C ATOM 481 O GLN A 32 2.299 -1.844 1.659 1.00 14.51 O ATOM 482 CB GLN A 32 4.068 -4.776 1.437 1.00 61.30 C ATOM 483 CG GLN A 32 5.037 -3.953 2.302 1.00 31.30 C ATOM 484 CD GLN A 32 6.366 -4.662 2.550 1.00 61.40 C ATOM 485 OE1 GLN A 32 6.822 -5.460 1.728 1.00 73.41 O ATOM 486 NE2 GLN A 32 6.997 -4.389 3.683 1.00 35.14 N ATOM 0 H GLN A 32 2.393 -5.712 -0.113 1.00 51.34 H new ATOM 0 HA GLN A 32 2.184 -4.235 2.346 1.00 62.33 H new ATOM 0 HB2 GLN A 32 4.026 -5.791 1.832 1.00 61.30 H new ATOM 0 HB3 GLN A 32 4.475 -4.843 0.428 1.00 61.30 H new ATOM 0 HG2 GLN A 32 5.227 -2.997 1.815 1.00 31.30 H new ATOM 0 HG3 GLN A 32 4.564 -3.734 3.259 1.00 31.30 H new ATOM 0 HE21 GLN A 32 6.594 -3.724 4.343 1.00 35.14 H new ATOM 0 HE22 GLN A 32 7.885 -4.844 3.894 1.00 35.14 H new ATOM 495 N VAL A 33 2.970 -2.548 -0.397 1.00 55.22 N ATOM 496 CA VAL A 33 2.936 -1.221 -1.036 1.00 63.40 C ATOM 497 C VAL A 33 1.492 -0.671 -1.042 1.00 62.45 C ATOM 498 O VAL A 33 1.275 0.519 -0.807 1.00 21.44 O ATOM 499 CB VAL A 33 3.522 -1.293 -2.496 1.00 20.12 C ATOM 500 CG1 VAL A 33 3.408 0.051 -3.246 1.00 14.22 C ATOM 501 CG2 VAL A 33 4.991 -1.775 -2.473 1.00 32.25 C ATOM 0 H VAL A 33 3.284 -3.294 -1.018 1.00 55.22 H new ATOM 0 HA VAL A 33 3.560 -0.537 -0.460 1.00 63.40 H new ATOM 0 HB VAL A 33 2.918 -2.018 -3.042 1.00 20.12 H new ATOM 0 HG11 VAL A 33 3.827 -0.054 -4.247 1.00 14.22 H new ATOM 0 HG12 VAL A 33 2.359 0.339 -3.320 1.00 14.22 H new ATOM 0 HG13 VAL A 33 3.958 0.819 -2.702 1.00 14.22 H new ATOM 0 HG21 VAL A 33 5.376 -1.817 -3.492 1.00 32.25 H new ATOM 0 HG22 VAL A 33 5.593 -1.081 -1.886 1.00 32.25 H new ATOM 0 HG23 VAL A 33 5.041 -2.767 -2.024 1.00 32.25 H new ATOM 511 N ALA A 34 0.513 -1.577 -1.248 1.00 42.41 N ATOM 512 CA ALA A 34 -0.917 -1.239 -1.208 1.00 41.32 C ATOM 513 C ALA A 34 -1.339 -0.720 0.163 1.00 23.24 C ATOM 514 O ALA A 34 -2.075 0.264 0.251 1.00 71.30 O ATOM 515 CB ALA A 34 -1.761 -2.451 -1.576 1.00 32.45 C ATOM 0 H ALA A 34 0.696 -2.561 -1.446 1.00 42.41 H new ATOM 0 HA ALA A 34 -1.081 -0.445 -1.937 1.00 41.32 H new ATOM 0 HB1 ALA A 34 -2.817 -2.183 -1.541 1.00 32.45 H new ATOM 0 HB2 ALA A 34 -1.503 -2.782 -2.582 1.00 32.45 H new ATOM 0 HB3 ALA A 34 -1.568 -3.257 -0.868 1.00 32.45 H new ATOM 521 N ALA A 35 -0.846 -1.387 1.225 1.00 65.11 N ATOM 522 CA ALA A 35 -1.128 -0.994 2.608 1.00 53.42 C ATOM 523 C ALA A 35 -0.659 0.444 2.856 1.00 23.11 C ATOM 524 O ALA A 35 -1.419 1.259 3.368 1.00 22.43 O ATOM 525 CB ALA A 35 -0.469 -1.968 3.594 1.00 13.22 C ATOM 0 H ALA A 35 -0.245 -2.207 1.143 1.00 65.11 H new ATOM 0 HA ALA A 35 -2.205 -1.035 2.770 1.00 53.42 H new ATOM 0 HB1 ALA A 35 -0.691 -1.658 4.615 1.00 13.22 H new ATOM 0 HB2 ALA A 35 -0.857 -2.973 3.427 1.00 13.22 H new ATOM 0 HB3 ALA A 35 0.610 -1.966 3.441 1.00 13.22 H new ATOM 531 N LEU A 36 0.573 0.744 2.391 1.00 15.54 N ATOM 532 CA LEU A 36 1.205 2.066 2.547 1.00 31.03 C ATOM 533 C LEU A 36 0.432 3.158 1.778 1.00 71.02 C ATOM 534 O LEU A 36 0.199 4.240 2.312 1.00 43.20 O ATOM 535 CB LEU A 36 2.687 2.013 2.081 1.00 61.34 C ATOM 536 CG LEU A 36 3.626 1.058 2.882 1.00 63.04 C ATOM 537 CD1 LEU A 36 5.054 1.056 2.298 1.00 33.13 C ATOM 538 CD2 LEU A 36 3.638 1.417 4.384 1.00 1.31 C ATOM 0 H LEU A 36 1.157 0.071 1.895 1.00 15.54 H new ATOM 0 HA LEU A 36 1.177 2.328 3.605 1.00 31.03 H new ATOM 0 HB2 LEU A 36 2.706 1.713 1.033 1.00 61.34 H new ATOM 0 HB3 LEU A 36 3.099 3.021 2.132 1.00 61.34 H new ATOM 0 HG LEU A 36 3.229 0.048 2.785 1.00 63.04 H new ATOM 0 HD11 LEU A 36 5.683 0.381 2.878 1.00 33.13 H new ATOM 0 HD12 LEU A 36 5.023 0.721 1.261 1.00 33.13 H new ATOM 0 HD13 LEU A 36 5.466 2.064 2.342 1.00 33.13 H new ATOM 0 HD21 LEU A 36 4.301 0.735 4.916 1.00 1.31 H new ATOM 0 HD22 LEU A 36 3.993 2.440 4.511 1.00 1.31 H new ATOM 0 HD23 LEU A 36 2.629 1.330 4.787 1.00 1.31 H new ATOM 550 N TRP A 37 0.017 2.855 0.530 1.00 54.24 N ATOM 551 CA TRP A 37 -0.792 3.792 -0.288 1.00 63.41 C ATOM 552 C TRP A 37 -2.161 4.055 0.386 1.00 52.10 C ATOM 553 O TRP A 37 -2.689 5.163 0.325 1.00 22.01 O ATOM 554 CB TRP A 37 -1.016 3.253 -1.728 1.00 51.25 C ATOM 555 CG TRP A 37 0.188 3.218 -2.649 1.00 1.21 C ATOM 556 CD1 TRP A 37 1.503 3.168 -2.308 1.00 55.02 C ATOM 557 CD2 TRP A 37 0.161 3.199 -4.090 1.00 50.52 C ATOM 558 NE1 TRP A 37 2.290 3.137 -3.431 1.00 24.54 N ATOM 559 CE2 TRP A 37 1.493 3.148 -4.535 1.00 12.12 C ATOM 560 CE3 TRP A 37 -0.862 3.224 -5.044 1.00 72.34 C ATOM 561 CZ2 TRP A 37 1.832 3.120 -5.886 1.00 41.23 C ATOM 562 CZ3 TRP A 37 -0.527 3.195 -6.383 1.00 70.12 C ATOM 563 CH2 TRP A 37 0.811 3.143 -6.795 1.00 52.25 C ATOM 0 H TRP A 37 0.227 1.972 0.065 1.00 54.24 H new ATOM 0 HA TRP A 37 -0.234 4.726 -0.357 1.00 63.41 H new ATOM 0 HB2 TRP A 37 -1.413 2.241 -1.652 1.00 51.25 H new ATOM 0 HB3 TRP A 37 -1.786 3.863 -2.201 1.00 51.25 H new ATOM 0 HD1 TRP A 37 1.876 3.155 -1.295 1.00 55.02 H new ATOM 0 HE1 TRP A 37 3.310 3.110 -3.438 1.00 24.54 H new ATOM 0 HE3 TRP A 37 -1.897 3.265 -4.738 1.00 72.34 H new ATOM 0 HZ2 TRP A 37 2.864 3.082 -6.204 1.00 41.23 H new ATOM 0 HZ3 TRP A 37 -1.310 3.213 -7.126 1.00 70.12 H new ATOM 0 HH2 TRP A 37 1.040 3.121 -7.850 1.00 52.25 H new ATOM 574 N GLN A 38 -2.719 3.023 1.045 1.00 2.33 N ATOM 575 CA GLN A 38 -4.006 3.134 1.764 1.00 0.45 C ATOM 576 C GLN A 38 -3.859 3.894 3.092 1.00 42.50 C ATOM 577 O GLN A 38 -4.861 4.356 3.637 1.00 54.34 O ATOM 578 CB GLN A 38 -4.656 1.738 1.964 1.00 34.22 C ATOM 579 CG GLN A 38 -5.146 1.104 0.642 1.00 0.11 C ATOM 580 CD GLN A 38 -5.805 -0.268 0.785 1.00 4.21 C ATOM 581 OE1 GLN A 38 -6.424 -0.577 1.802 1.00 30.10 O ATOM 582 NE2 GLN A 38 -5.680 -1.107 -0.238 1.00 60.33 N ATOM 0 H GLN A 38 -2.297 2.096 1.096 1.00 2.33 H new ATOM 0 HA GLN A 38 -4.679 3.724 1.142 1.00 0.45 H new ATOM 0 HB2 GLN A 38 -3.933 1.071 2.434 1.00 34.22 H new ATOM 0 HB3 GLN A 38 -5.498 1.830 2.650 1.00 34.22 H new ATOM 0 HG2 GLN A 38 -5.857 1.784 0.173 1.00 0.11 H new ATOM 0 HG3 GLN A 38 -4.297 1.013 -0.036 1.00 0.11 H new ATOM 0 HE21 GLN A 38 -5.161 -0.824 -1.069 1.00 60.33 H new ATOM 0 HE22 GLN A 38 -6.103 -2.034 -0.192 1.00 60.33 H new ATOM 591 N GLN A 39 -2.621 4.027 3.616 1.00 42.33 N ATOM 592 CA GLN A 39 -2.355 4.865 4.807 1.00 41.25 C ATOM 593 C GLN A 39 -2.165 6.333 4.368 1.00 20.24 C ATOM 594 O GLN A 39 -2.999 7.193 4.674 1.00 61.30 O ATOM 595 CB GLN A 39 -1.097 4.384 5.601 1.00 0.45 C ATOM 596 CG GLN A 39 -1.066 2.881 5.947 1.00 74.12 C ATOM 597 CD GLN A 39 -2.336 2.345 6.628 1.00 64.34 C ATOM 598 OE1 GLN A 39 -2.991 3.035 7.412 1.00 21.00 O ATOM 599 NE2 GLN A 39 -2.711 1.113 6.308 1.00 41.43 N ATOM 0 H GLN A 39 -1.794 3.568 3.236 1.00 42.33 H new ATOM 0 HA GLN A 39 -3.213 4.777 5.473 1.00 41.25 H new ATOM 0 HB2 GLN A 39 -0.207 4.623 5.018 1.00 0.45 H new ATOM 0 HB3 GLN A 39 -1.034 4.954 6.528 1.00 0.45 H new ATOM 0 HG2 GLN A 39 -0.897 2.316 5.030 1.00 74.12 H new ATOM 0 HG3 GLN A 39 -0.214 2.691 6.600 1.00 74.12 H new ATOM 0 HE21 GLN A 39 -2.151 0.563 5.657 1.00 41.43 H new ATOM 0 HE22 GLN A 39 -3.559 0.716 6.713 1.00 41.43 H new ATOM 608 N LEU A 40 -1.101 6.572 3.566 1.00 3.11 N ATOM 609 CA LEU A 40 -0.654 7.920 3.168 1.00 53.24 C ATOM 610 C LEU A 40 -1.726 8.669 2.351 1.00 52.00 C ATOM 611 O LEU A 40 -1.943 9.864 2.562 1.00 33.43 O ATOM 612 CB LEU A 40 0.688 7.839 2.374 1.00 74.24 C ATOM 613 CG LEU A 40 2.000 7.610 3.208 1.00 21.41 C ATOM 614 CD1 LEU A 40 2.245 8.765 4.206 1.00 42.35 C ATOM 615 CD2 LEU A 40 2.029 6.238 3.922 1.00 42.14 C ATOM 0 H LEU A 40 -0.526 5.825 3.176 1.00 3.11 H new ATOM 0 HA LEU A 40 -0.489 8.491 4.082 1.00 53.24 H new ATOM 0 HB2 LEU A 40 0.603 7.031 1.648 1.00 74.24 H new ATOM 0 HB3 LEU A 40 0.803 8.764 1.809 1.00 74.24 H new ATOM 0 HG LEU A 40 2.820 7.603 2.490 1.00 21.41 H new ATOM 0 HD11 LEU A 40 3.160 8.574 4.766 1.00 42.35 H new ATOM 0 HD12 LEU A 40 2.343 9.703 3.660 1.00 42.35 H new ATOM 0 HD13 LEU A 40 1.405 8.833 4.897 1.00 42.35 H new ATOM 0 HD21 LEU A 40 2.959 6.138 4.481 1.00 42.14 H new ATOM 0 HD22 LEU A 40 1.184 6.166 4.607 1.00 42.14 H new ATOM 0 HD23 LEU A 40 1.964 5.441 3.181 1.00 42.14 H new ATOM 627 N LEU A 41 -2.390 7.960 1.412 1.00 35.22 N ATOM 628 CA LEU A 41 -3.452 8.562 0.570 1.00 70.23 C ATOM 629 C LEU A 41 -4.835 8.401 1.235 1.00 33.32 C ATOM 630 O LEU A 41 -5.791 9.083 0.842 1.00 54.24 O ATOM 631 CB LEU A 41 -3.466 7.927 -0.853 1.00 41.42 C ATOM 632 CG LEU A 41 -2.103 7.803 -1.585 1.00 74.03 C ATOM 633 CD1 LEU A 41 -2.275 7.238 -3.015 1.00 24.14 C ATOM 634 CD2 LEU A 41 -1.340 9.139 -1.576 1.00 12.04 C ATOM 0 H LEU A 41 -2.212 6.975 1.217 1.00 35.22 H new ATOM 0 HA LEU A 41 -3.233 9.625 0.471 1.00 70.23 H new ATOM 0 HB2 LEU A 41 -3.900 6.930 -0.774 1.00 41.42 H new ATOM 0 HB3 LEU A 41 -4.134 8.517 -1.480 1.00 41.42 H new ATOM 0 HG LEU A 41 -1.495 7.085 -1.035 1.00 74.03 H new ATOM 0 HD11 LEU A 41 -1.300 7.165 -3.497 1.00 24.14 H new ATOM 0 HD12 LEU A 41 -2.729 6.248 -2.963 1.00 24.14 H new ATOM 0 HD13 LEU A 41 -2.917 7.902 -3.594 1.00 24.14 H new ATOM 0 HD21 LEU A 41 -0.390 9.019 -2.096 1.00 12.04 H new ATOM 0 HD22 LEU A 41 -1.935 9.901 -2.079 1.00 12.04 H new ATOM 0 HD23 LEU A 41 -1.154 9.445 -0.546 1.00 12.04 H new ATOM 646 N SER A 42 -4.921 7.475 2.221 1.00 20.12 N ATOM 647 CA SER A 42 -6.144 7.218 3.023 1.00 20.24 C ATOM 648 C SER A 42 -7.277 6.646 2.136 1.00 22.53 C ATOM 649 O SER A 42 -8.451 7.014 2.270 1.00 31.52 O ATOM 650 CB SER A 42 -6.579 8.506 3.780 1.00 50.24 C ATOM 651 OG SER A 42 -5.481 9.084 4.471 1.00 21.51 O ATOM 0 H SER A 42 -4.136 6.879 2.485 1.00 20.12 H new ATOM 0 HA SER A 42 -5.919 6.461 3.774 1.00 20.24 H new ATOM 0 HB2 SER A 42 -6.989 9.227 3.073 1.00 50.24 H new ATOM 0 HB3 SER A 42 -7.373 8.266 4.487 1.00 50.24 H new ATOM 0 HG SER A 42 -4.764 8.422 4.557 1.00 21.51 H new ATOM 657 N THR A 43 -6.901 5.681 1.277 1.00 74.42 N ATOM 658 CA THR A 43 -7.756 5.155 0.197 1.00 15.14 C ATOM 659 C THR A 43 -8.403 3.807 0.571 1.00 0.14 C ATOM 660 O THR A 43 -7.917 3.099 1.462 1.00 71.40 O ATOM 661 CB THR A 43 -6.898 4.982 -1.096 1.00 13.14 C ATOM 662 OG1 THR A 43 -5.751 4.163 -0.815 1.00 63.00 O ATOM 663 CG2 THR A 43 -6.424 6.331 -1.649 1.00 3.04 C ATOM 0 H THR A 43 -5.983 5.239 1.314 1.00 74.42 H new ATOM 0 HA THR A 43 -8.562 5.869 0.030 1.00 15.14 H new ATOM 0 HB THR A 43 -7.529 4.506 -1.846 1.00 13.14 H new ATOM 0 HG1 THR A 43 -4.943 4.606 -1.148 1.00 63.00 H new ATOM 0 HG21 THR A 43 -5.830 6.167 -2.548 1.00 3.04 H new ATOM 0 HG22 THR A 43 -7.289 6.949 -1.892 1.00 3.04 H new ATOM 0 HG23 THR A 43 -5.815 6.838 -0.900 1.00 3.04 H new ATOM 671 N GLY A 44 -9.514 3.478 -0.126 1.00 53.13 N ATOM 672 CA GLY A 44 -10.221 2.212 0.059 1.00 64.52 C ATOM 673 C GLY A 44 -9.473 1.052 -0.580 1.00 21.32 C ATOM 674 O GLY A 44 -9.041 0.126 0.109 1.00 0.01 O ATOM 0 H GLY A 44 -9.936 4.087 -0.827 1.00 53.13 H new ATOM 0 HA2 GLY A 44 -10.350 2.019 1.124 1.00 64.52 H new ATOM 0 HA3 GLY A 44 -11.218 2.285 -0.375 1.00 64.52 H new ATOM 678 N ASN A 45 -9.316 1.116 -1.914 1.00 43.32 N ATOM 679 CA ASN A 45 -8.608 0.089 -2.698 1.00 33.54 C ATOM 680 C ASN A 45 -7.709 0.743 -3.748 1.00 32.40 C ATOM 681 O ASN A 45 -8.181 1.205 -4.792 1.00 42.11 O ATOM 682 CB ASN A 45 -9.593 -0.897 -3.394 1.00 62.20 C ATOM 683 CG ASN A 45 -10.246 -1.888 -2.438 1.00 2.21 C ATOM 684 OD1 ASN A 45 -9.706 -2.967 -2.179 1.00 4.40 O ATOM 685 ND2 ASN A 45 -11.405 -1.535 -1.905 1.00 11.40 N ATOM 0 H ASN A 45 -9.678 1.884 -2.480 1.00 43.32 H new ATOM 0 HA ASN A 45 -7.998 -0.483 -1.999 1.00 33.54 H new ATOM 0 HB2 ASN A 45 -10.372 -0.324 -3.897 1.00 62.20 H new ATOM 0 HB3 ASN A 45 -9.056 -1.450 -4.165 1.00 62.20 H new ATOM 0 HD21 ASN A 45 -11.881 -2.163 -1.257 1.00 11.40 H new ATOM 0 HD22 ASN A 45 -11.822 -0.635 -2.142 1.00 11.40 H new ATOM 692 N VAL A 46 -6.421 0.838 -3.434 1.00 23.21 N ATOM 693 CA VAL A 46 -5.377 0.993 -4.448 1.00 42.32 C ATOM 694 C VAL A 46 -5.052 -0.412 -4.992 1.00 61.44 C ATOM 695 O VAL A 46 -4.811 -1.352 -4.219 1.00 22.00 O ATOM 696 CB VAL A 46 -4.091 1.691 -3.879 1.00 5.41 C ATOM 697 CG1 VAL A 46 -4.365 3.179 -3.560 1.00 5.20 C ATOM 698 CG2 VAL A 46 -3.556 0.949 -2.640 1.00 21.14 C ATOM 0 H VAL A 46 -6.070 0.810 -2.477 1.00 23.21 H new ATOM 0 HA VAL A 46 -5.737 1.643 -5.245 1.00 42.32 H new ATOM 0 HB VAL A 46 -3.320 1.648 -4.649 1.00 5.41 H new ATOM 0 HG11 VAL A 46 -3.459 3.640 -3.167 1.00 5.20 H new ATOM 0 HG12 VAL A 46 -4.670 3.696 -4.470 1.00 5.20 H new ATOM 0 HG13 VAL A 46 -5.160 3.252 -2.818 1.00 5.20 H new ATOM 0 HG21 VAL A 46 -2.665 1.456 -2.269 1.00 21.14 H new ATOM 0 HG22 VAL A 46 -4.320 0.941 -1.862 1.00 21.14 H new ATOM 0 HG23 VAL A 46 -3.304 -0.076 -2.911 1.00 21.14 H new ATOM 708 N THR A 47 -5.118 -0.572 -6.308 1.00 73.01 N ATOM 709 CA THR A 47 -4.959 -1.873 -6.965 1.00 43.44 C ATOM 710 C THR A 47 -3.712 -1.890 -7.849 1.00 65.32 C ATOM 711 O THR A 47 -3.014 -0.878 -7.950 1.00 75.51 O ATOM 712 CB THR A 47 -6.236 -2.191 -7.800 1.00 32.54 C ATOM 713 OG1 THR A 47 -6.507 -1.132 -8.730 1.00 12.41 O ATOM 714 CG2 THR A 47 -7.456 -2.428 -6.895 1.00 33.43 C ATOM 0 H THR A 47 -5.284 0.198 -6.957 1.00 73.01 H new ATOM 0 HA THR A 47 -4.831 -2.642 -6.203 1.00 43.44 H new ATOM 0 HB THR A 47 -6.046 -3.109 -8.355 1.00 32.54 H new ATOM 0 HG1 THR A 47 -6.112 -0.298 -8.400 1.00 12.41 H new ATOM 0 HG21 THR A 47 -8.329 -2.647 -7.510 1.00 33.43 H new ATOM 0 HG22 THR A 47 -7.259 -3.270 -6.232 1.00 33.43 H new ATOM 0 HG23 THR A 47 -7.647 -1.535 -6.300 1.00 33.43 H new ATOM 722 N ARG A 48 -3.477 -3.051 -8.490 1.00 44.13 N ATOM 723 CA ARG A 48 -2.337 -3.319 -9.398 1.00 34.10 C ATOM 724 C ARG A 48 -2.058 -2.160 -10.375 1.00 73.05 C ATOM 725 O ARG A 48 -0.913 -1.709 -10.509 1.00 4.03 O ATOM 726 CB ARG A 48 -2.669 -4.621 -10.195 1.00 62.33 C ATOM 727 CG ARG A 48 -1.692 -4.979 -11.331 1.00 43.32 C ATOM 728 CD ARG A 48 -2.107 -6.209 -12.153 1.00 52.31 C ATOM 729 NE ARG A 48 -1.163 -6.435 -13.268 1.00 60.02 N ATOM 730 CZ ARG A 48 -1.157 -7.501 -14.091 1.00 75.14 C ATOM 731 NH1 ARG A 48 -2.051 -8.491 -13.948 1.00 61.32 N1+ ATOM 732 NH2 ARG A 48 -0.264 -7.563 -15.079 1.00 4.42 N ATOM 0 H ARG A 48 -4.094 -3.857 -8.389 1.00 44.13 H new ATOM 0 HA ARG A 48 -1.434 -3.431 -8.799 1.00 34.10 H new ATOM 0 HB2 ARG A 48 -2.703 -5.455 -9.494 1.00 62.33 H new ATOM 0 HB3 ARG A 48 -3.668 -4.520 -10.619 1.00 62.33 H new ATOM 0 HG2 ARG A 48 -1.600 -4.123 -12.000 1.00 43.32 H new ATOM 0 HG3 ARG A 48 -0.705 -5.157 -10.904 1.00 43.32 H new ATOM 0 HD2 ARG A 48 -2.136 -7.089 -11.511 1.00 52.31 H new ATOM 0 HD3 ARG A 48 -3.114 -6.067 -12.545 1.00 52.31 H new ATOM 0 HE ARG A 48 -0.453 -5.720 -13.428 1.00 60.02 H new ATOM 0 HH11 ARG A 48 -2.750 -8.444 -13.207 1.00 61.32 H new ATOM 0 HH12 ARG A 48 -2.032 -9.291 -14.581 1.00 61.32 H new ATOM 0 HH21 ARG A 48 0.408 -6.807 -15.207 1.00 4.42 H new ATOM 0 HH22 ARG A 48 -0.253 -8.367 -15.707 1.00 4.42 H new ATOM 746 N GLU A 49 -3.129 -1.669 -11.018 1.00 22.03 N ATOM 747 CA GLU A 49 -3.029 -0.676 -12.095 1.00 45.22 C ATOM 748 C GLU A 49 -3.626 0.679 -11.679 1.00 23.22 C ATOM 749 O GLU A 49 -4.061 1.465 -12.523 1.00 41.24 O ATOM 750 CB GLU A 49 -3.683 -1.238 -13.379 1.00 62.41 C ATOM 751 CG GLU A 49 -2.993 -2.498 -13.951 1.00 31.43 C ATOM 752 CD GLU A 49 -1.522 -2.275 -14.370 1.00 0.21 C ATOM 753 OE1 GLU A 49 -0.605 -2.561 -13.565 1.00 1.05 O ATOM 754 OE2 GLU A 49 -1.278 -1.818 -15.511 1.00 70.13 O1- ATOM 0 H GLU A 49 -4.086 -1.950 -10.805 1.00 22.03 H new ATOM 0 HA GLU A 49 -1.976 -0.486 -12.303 1.00 45.22 H new ATOM 0 HB2 GLU A 49 -4.726 -1.475 -13.167 1.00 62.41 H new ATOM 0 HB3 GLU A 49 -3.682 -0.460 -14.143 1.00 62.41 H new ATOM 0 HG2 GLU A 49 -3.031 -3.291 -13.204 1.00 31.43 H new ATOM 0 HG3 GLU A 49 -3.557 -2.847 -14.816 1.00 31.43 H new ATOM 761 N THR A 50 -3.636 0.939 -10.365 1.00 30.42 N ATOM 762 CA THR A 50 -3.874 2.278 -9.817 1.00 25.33 C ATOM 763 C THR A 50 -2.531 3.034 -9.751 1.00 63.25 C ATOM 764 O THR A 50 -1.505 2.453 -9.367 1.00 33.52 O ATOM 765 CB THR A 50 -4.520 2.185 -8.395 1.00 55.31 C ATOM 766 OG1 THR A 50 -5.766 1.459 -8.483 1.00 31.21 O ATOM 767 CG2 THR A 50 -4.778 3.567 -7.763 1.00 50.50 C ATOM 0 H THR A 50 -3.479 0.226 -9.653 1.00 30.42 H new ATOM 0 HA THR A 50 -4.567 2.817 -10.463 1.00 25.33 H new ATOM 0 HB THR A 50 -3.811 1.664 -7.752 1.00 55.31 H new ATOM 0 HG1 THR A 50 -6.381 1.780 -7.791 1.00 31.21 H new ATOM 0 HG21 THR A 50 -5.227 3.439 -6.778 1.00 50.50 H new ATOM 0 HG22 THR A 50 -3.835 4.104 -7.665 1.00 50.50 H new ATOM 0 HG23 THR A 50 -5.455 4.137 -8.399 1.00 50.50 H new ATOM 775 N ASP A 51 -2.552 4.316 -10.141 1.00 54.25 N ATOM 776 CA ASP A 51 -1.389 5.218 -10.039 1.00 54.15 C ATOM 777 C ASP A 51 -1.457 5.988 -8.716 1.00 2.24 C ATOM 778 O ASP A 51 -2.539 6.399 -8.289 1.00 73.44 O ATOM 779 CB ASP A 51 -1.359 6.200 -11.248 1.00 63.35 C ATOM 780 CG ASP A 51 -0.422 7.428 -11.096 1.00 21.41 C ATOM 781 OD1 ASP A 51 -0.840 8.558 -11.443 1.00 73.24 O ATOM 782 OD2 ASP A 51 0.722 7.281 -10.618 1.00 14.11 O1- ATOM 0 H ASP A 51 -3.379 4.762 -10.539 1.00 54.25 H new ATOM 0 HA ASP A 51 -0.472 4.630 -10.060 1.00 54.15 H new ATOM 0 HB2 ASP A 51 -1.058 5.644 -12.136 1.00 63.35 H new ATOM 0 HB3 ASP A 51 -2.373 6.560 -11.425 1.00 63.35 H new ATOM 787 N PHE A 52 -0.277 6.165 -8.092 1.00 15.33 N ATOM 788 CA PHE A 52 -0.111 6.886 -6.818 1.00 23.21 C ATOM 789 C PHE A 52 -0.630 8.329 -6.928 1.00 74.55 C ATOM 790 O PHE A 52 -1.467 8.762 -6.129 1.00 35.40 O ATOM 791 CB PHE A 52 1.392 6.885 -6.418 1.00 13.50 C ATOM 792 CG PHE A 52 1.693 7.495 -5.051 1.00 55.14 C ATOM 793 CD1 PHE A 52 2.260 8.769 -4.924 1.00 1.13 C ATOM 794 CD2 PHE A 52 1.392 6.793 -3.887 1.00 14.22 C ATOM 795 CE1 PHE A 52 2.508 9.308 -3.675 1.00 74.22 C ATOM 796 CE2 PHE A 52 1.645 7.334 -2.646 1.00 12.12 C ATOM 797 CZ PHE A 52 2.200 8.590 -2.539 1.00 55.42 C ATOM 0 H PHE A 52 0.601 5.805 -8.466 1.00 15.33 H new ATOM 0 HA PHE A 52 -0.695 6.379 -6.050 1.00 23.21 H new ATOM 0 HB2 PHE A 52 1.755 5.857 -6.429 1.00 13.50 H new ATOM 0 HB3 PHE A 52 1.955 7.431 -7.175 1.00 13.50 H new ATOM 0 HD1 PHE A 52 2.506 9.336 -5.810 1.00 1.13 H new ATOM 0 HD2 PHE A 52 0.953 5.809 -3.958 1.00 14.22 H new ATOM 0 HE1 PHE A 52 2.943 10.293 -3.589 1.00 74.22 H new ATOM 0 HE2 PHE A 52 1.408 6.772 -1.755 1.00 12.12 H new ATOM 0 HZ PHE A 52 2.394 9.013 -1.564 1.00 55.42 H new ATOM 807 N PHE A 53 -0.148 9.033 -7.966 1.00 45.50 N ATOM 808 CA PHE A 53 -0.388 10.471 -8.154 1.00 72.24 C ATOM 809 C PHE A 53 -1.876 10.759 -8.428 1.00 45.11 C ATOM 810 O PHE A 53 -2.471 11.647 -7.803 1.00 52.24 O ATOM 811 CB PHE A 53 0.501 11.011 -9.301 1.00 3.44 C ATOM 812 CG PHE A 53 2.007 10.867 -9.037 1.00 60.41 C ATOM 813 CD1 PHE A 53 2.722 9.752 -9.491 1.00 22.42 C ATOM 814 CD2 PHE A 53 2.708 11.848 -8.328 1.00 24.44 C ATOM 815 CE1 PHE A 53 4.077 9.624 -9.246 1.00 54.35 C ATOM 816 CE2 PHE A 53 4.065 11.715 -8.085 1.00 64.41 C ATOM 817 CZ PHE A 53 4.747 10.604 -8.545 1.00 3.13 C ATOM 0 H PHE A 53 0.422 8.616 -8.702 1.00 45.50 H new ATOM 0 HA PHE A 53 -0.121 10.987 -7.232 1.00 72.24 H new ATOM 0 HB2 PHE A 53 0.251 10.484 -10.221 1.00 3.44 H new ATOM 0 HB3 PHE A 53 0.269 12.064 -9.464 1.00 3.44 H new ATOM 0 HD1 PHE A 53 2.207 8.979 -10.042 1.00 22.42 H new ATOM 0 HD2 PHE A 53 2.184 12.720 -7.965 1.00 24.44 H new ATOM 0 HE1 PHE A 53 4.611 8.756 -9.604 1.00 54.35 H new ATOM 0 HE2 PHE A 53 4.592 12.481 -7.535 1.00 64.41 H new ATOM 0 HZ PHE A 53 5.805 10.504 -8.355 1.00 3.13 H new ATOM 827 N GLN A 54 -2.465 9.964 -9.336 1.00 1.01 N ATOM 828 CA GLN A 54 -3.891 10.071 -9.721 1.00 74.21 C ATOM 829 C GLN A 54 -4.815 9.801 -8.515 1.00 71.10 C ATOM 830 O GLN A 54 -5.885 10.410 -8.385 1.00 22.35 O ATOM 831 CB GLN A 54 -4.201 9.066 -10.866 1.00 70.42 C ATOM 832 CG GLN A 54 -5.687 9.009 -11.299 1.00 2.40 C ATOM 833 CD GLN A 54 -6.016 7.940 -12.346 1.00 13.42 C ATOM 834 OE1 GLN A 54 -7.118 7.377 -12.346 1.00 42.14 O ATOM 835 NE2 GLN A 54 -5.107 7.678 -13.275 1.00 41.44 N ATOM 0 H GLN A 54 -1.967 9.223 -9.829 1.00 1.01 H new ATOM 0 HA GLN A 54 -4.078 11.087 -10.068 1.00 74.21 H new ATOM 0 HB2 GLN A 54 -3.595 9.327 -11.733 1.00 70.42 H new ATOM 0 HB3 GLN A 54 -3.891 8.070 -10.549 1.00 70.42 H new ATOM 0 HG2 GLN A 54 -6.301 8.832 -10.416 1.00 2.40 H new ATOM 0 HG3 GLN A 54 -5.972 9.984 -11.695 1.00 2.40 H new ATOM 0 HE21 GLN A 54 -4.205 8.154 -13.255 1.00 41.44 H new ATOM 0 HE22 GLN A 54 -5.309 7.000 -14.010 1.00 41.44 H new ATOM 844 N GLN A 55 -4.362 8.909 -7.619 1.00 65.50 N ATOM 845 CA GLN A 55 -5.145 8.454 -6.447 1.00 4.31 C ATOM 846 C GLN A 55 -4.926 9.396 -5.223 1.00 22.01 C ATOM 847 O GLN A 55 -5.105 8.991 -4.065 1.00 34.43 O ATOM 848 CB GLN A 55 -4.787 6.965 -6.140 1.00 23.10 C ATOM 849 CG GLN A 55 -5.824 6.199 -5.283 1.00 62.41 C ATOM 850 CD GLN A 55 -7.227 6.135 -5.905 1.00 45.42 C ATOM 851 OE1 GLN A 55 -7.390 6.100 -7.123 1.00 53.43 O ATOM 852 NE2 GLN A 55 -8.254 6.124 -5.072 1.00 21.41 N ATOM 0 H GLN A 55 -3.439 8.479 -7.683 1.00 65.50 H new ATOM 0 HA GLN A 55 -6.210 8.504 -6.672 1.00 4.31 H new ATOM 0 HB2 GLN A 55 -4.660 6.437 -7.085 1.00 23.10 H new ATOM 0 HB3 GLN A 55 -3.825 6.938 -5.628 1.00 23.10 H new ATOM 0 HG2 GLN A 55 -5.464 5.183 -5.119 1.00 62.41 H new ATOM 0 HG3 GLN A 55 -5.893 6.675 -4.305 1.00 62.41 H new ATOM 0 HE21 GLN A 55 -8.094 6.154 -4.065 1.00 21.41 H new ATOM 0 HE22 GLN A 55 -9.206 6.086 -5.436 1.00 21.41 H new ATOM 861 N GLY A 56 -4.540 10.664 -5.496 1.00 32.24 N ATOM 862 CA GLY A 56 -4.384 11.692 -4.455 1.00 41.52 C ATOM 863 C GLY A 56 -2.975 11.756 -3.889 1.00 33.41 C ATOM 864 O GLY A 56 -2.764 12.253 -2.775 1.00 14.03 O ATOM 0 H GLY A 56 -4.331 10.996 -6.438 1.00 32.24 H new ATOM 0 HA2 GLY A 56 -4.647 12.665 -4.871 1.00 41.52 H new ATOM 0 HA3 GLY A 56 -5.086 11.491 -3.646 1.00 41.52 H new ATOM 868 N GLY A 57 -2.016 11.232 -4.666 1.00 3.33 N ATOM 869 CA GLY A 57 -0.603 11.265 -4.316 1.00 61.32 C ATOM 870 C GLY A 57 0.138 12.412 -4.979 1.00 54.21 C ATOM 871 O GLY A 57 -0.308 12.961 -5.995 1.00 41.51 O ATOM 0 H GLY A 57 -2.207 10.773 -5.557 1.00 3.33 H new ATOM 0 HA2 GLY A 57 -0.503 11.350 -3.234 1.00 61.32 H new ATOM 0 HA3 GLY A 57 -0.139 10.322 -4.606 1.00 61.32 H new ATOM 875 N ASP A 58 1.279 12.762 -4.398 1.00 1.54 N ATOM 876 CA ASP A 58 2.183 13.804 -4.916 1.00 52.00 C ATOM 877 C ASP A 58 3.628 13.412 -4.563 1.00 42.45 C ATOM 878 O ASP A 58 3.829 12.510 -3.743 1.00 2.52 O ATOM 879 CB ASP A 58 1.793 15.189 -4.317 1.00 33.24 C ATOM 880 CG ASP A 58 2.733 16.345 -4.720 1.00 13.43 C ATOM 881 OD1 ASP A 58 2.851 16.641 -5.929 1.00 33.43 O ATOM 882 OD2 ASP A 58 3.363 16.959 -3.835 1.00 24.25 O1- ATOM 0 H ASP A 58 1.616 12.328 -3.539 1.00 1.54 H new ATOM 0 HA ASP A 58 2.098 13.886 -6.000 1.00 52.00 H new ATOM 0 HB2 ASP A 58 0.779 15.435 -4.632 1.00 33.24 H new ATOM 0 HB3 ASP A 58 1.779 15.110 -3.230 1.00 33.24 H new ATOM 887 N SER A 59 4.618 14.086 -5.181 1.00 60.21 N ATOM 888 CA SER A 59 6.048 13.875 -4.906 1.00 54.11 C ATOM 889 C SER A 59 6.392 14.044 -3.402 1.00 51.42 C ATOM 890 O SER A 59 7.306 13.386 -2.896 1.00 32.40 O ATOM 891 CB SER A 59 6.876 14.847 -5.766 1.00 62.22 C ATOM 892 OG SER A 59 6.504 16.191 -5.510 1.00 1.02 O ATOM 0 H SER A 59 4.443 14.798 -5.891 1.00 60.21 H new ATOM 0 HA SER A 59 6.295 12.846 -5.166 1.00 54.11 H new ATOM 0 HB2 SER A 59 7.937 14.712 -5.555 1.00 62.22 H new ATOM 0 HB3 SER A 59 6.730 14.620 -6.822 1.00 62.22 H new ATOM 0 HG SER A 59 7.044 16.791 -6.066 1.00 1.02 H new ATOM 898 N LEU A 60 5.637 14.921 -2.705 1.00 4.34 N ATOM 899 CA LEU A 60 5.755 15.149 -1.245 1.00 53.11 C ATOM 900 C LEU A 60 5.381 13.852 -0.482 1.00 0.24 C ATOM 901 O LEU A 60 6.164 13.342 0.329 1.00 11.31 O ATOM 902 CB LEU A 60 4.829 16.356 -0.847 1.00 71.23 C ATOM 903 CG LEU A 60 4.971 17.003 0.586 1.00 73.24 C ATOM 904 CD1 LEU A 60 4.408 16.117 1.714 1.00 73.34 C ATOM 905 CD2 LEU A 60 6.428 17.421 0.879 1.00 2.34 C ATOM 0 H LEU A 60 4.920 15.498 -3.144 1.00 4.34 H new ATOM 0 HA LEU A 60 6.781 15.400 -0.975 1.00 53.11 H new ATOM 0 HB2 LEU A 60 4.989 17.147 -1.580 1.00 71.23 H new ATOM 0 HB3 LEU A 60 3.796 16.025 -0.956 1.00 71.23 H new ATOM 0 HG LEU A 60 4.356 17.903 0.568 1.00 73.24 H new ATOM 0 HD11 LEU A 60 4.538 16.621 2.672 1.00 73.34 H new ATOM 0 HD12 LEU A 60 3.347 15.936 1.540 1.00 73.34 H new ATOM 0 HD13 LEU A 60 4.940 15.166 1.730 1.00 73.34 H new ATOM 0 HD21 LEU A 60 6.487 17.862 1.874 1.00 2.34 H new ATOM 0 HD22 LEU A 60 7.074 16.545 0.832 1.00 2.34 H new ATOM 0 HD23 LEU A 60 6.753 18.152 0.138 1.00 2.34 H new ATOM 917 N LEU A 61 4.180 13.319 -0.792 1.00 23.13 N ATOM 918 CA LEU A 61 3.652 12.077 -0.184 1.00 75.35 C ATOM 919 C LEU A 61 4.486 10.855 -0.627 1.00 3.34 C ATOM 920 O LEU A 61 4.569 9.855 0.091 1.00 4.34 O ATOM 921 CB LEU A 61 2.160 11.878 -0.586 1.00 22.23 C ATOM 922 CG LEU A 61 1.179 13.035 -0.208 1.00 3.41 C ATOM 923 CD1 LEU A 61 -0.251 12.737 -0.711 1.00 30.44 C ATOM 924 CD2 LEU A 61 1.187 13.314 1.311 1.00 32.52 C ATOM 0 H LEU A 61 3.547 13.738 -1.473 1.00 23.13 H new ATOM 0 HA LEU A 61 3.721 12.168 0.900 1.00 75.35 H new ATOM 0 HB2 LEU A 61 2.114 11.729 -1.665 1.00 22.23 H new ATOM 0 HB3 LEU A 61 1.800 10.960 -0.122 1.00 22.23 H new ATOM 0 HG LEU A 61 1.531 13.938 -0.707 1.00 3.41 H new ATOM 0 HD11 LEU A 61 -0.912 13.558 -0.434 1.00 30.44 H new ATOM 0 HD12 LEU A 61 -0.240 12.629 -1.796 1.00 30.44 H new ATOM 0 HD13 LEU A 61 -0.611 11.813 -0.258 1.00 30.44 H new ATOM 0 HD21 LEU A 61 0.493 14.124 1.536 1.00 32.52 H new ATOM 0 HD22 LEU A 61 0.882 12.416 1.848 1.00 32.52 H new ATOM 0 HD23 LEU A 61 2.192 13.599 1.623 1.00 32.52 H new ATOM 936 N ALA A 62 5.107 10.977 -1.815 1.00 33.11 N ATOM 937 CA ALA A 62 5.896 9.913 -2.451 1.00 42.11 C ATOM 938 C ALA A 62 7.249 9.736 -1.770 1.00 72.13 C ATOM 939 O ALA A 62 7.749 8.622 -1.674 1.00 22.43 O ATOM 940 CB ALA A 62 6.073 10.233 -3.935 1.00 71.54 C ATOM 0 H ALA A 62 5.072 11.834 -2.367 1.00 33.11 H new ATOM 0 HA ALA A 62 5.359 8.971 -2.345 1.00 42.11 H new ATOM 0 HB1 ALA A 62 6.658 9.445 -4.410 1.00 71.54 H new ATOM 0 HB2 ALA A 62 5.095 10.297 -4.413 1.00 71.54 H new ATOM 0 HB3 ALA A 62 6.592 11.185 -4.042 1.00 71.54 H new ATOM 946 N THR A 63 7.832 10.859 -1.318 1.00 51.40 N ATOM 947 CA THR A 63 9.079 10.874 -0.522 1.00 42.43 C ATOM 948 C THR A 63 8.888 10.105 0.809 1.00 34.11 C ATOM 949 O THR A 63 9.795 9.419 1.293 1.00 41.22 O ATOM 950 CB THR A 63 9.518 12.357 -0.250 1.00 51.23 C ATOM 951 OG1 THR A 63 9.730 13.017 -1.506 1.00 2.45 O ATOM 952 CG2 THR A 63 10.801 12.476 0.598 1.00 61.44 C ATOM 0 H THR A 63 7.452 11.789 -1.494 1.00 51.40 H new ATOM 0 HA THR A 63 9.865 10.373 -1.088 1.00 42.43 H new ATOM 0 HB THR A 63 8.716 12.824 0.322 1.00 51.23 H new ATOM 0 HG1 THR A 63 8.872 13.129 -1.966 1.00 2.45 H new ATOM 0 HG21 THR A 63 11.043 13.528 0.745 1.00 61.44 H new ATOM 0 HG22 THR A 63 10.643 12.001 1.566 1.00 61.44 H new ATOM 0 HG23 THR A 63 11.625 11.983 0.082 1.00 61.44 H new ATOM 960 N ARG A 64 7.668 10.208 1.364 1.00 32.53 N ATOM 961 CA ARG A 64 7.288 9.546 2.621 1.00 54.11 C ATOM 962 C ARG A 64 6.890 8.080 2.373 1.00 75.34 C ATOM 963 O ARG A 64 7.120 7.225 3.223 1.00 4.55 O ATOM 964 CB ARG A 64 6.127 10.329 3.279 1.00 3.03 C ATOM 965 CG ARG A 64 6.459 11.816 3.516 1.00 44.35 C ATOM 966 CD ARG A 64 5.336 12.602 4.204 1.00 12.02 C ATOM 967 NE ARG A 64 5.731 14.002 4.429 1.00 13.42 N ATOM 968 CZ ARG A 64 4.940 14.960 4.935 1.00 34.45 C ATOM 969 NH1 ARG A 64 3.683 14.694 5.303 1.00 52.03 N1+ ATOM 970 NH2 ARG A 64 5.401 16.205 5.036 1.00 4.03 N ATOM 0 H ARG A 64 6.914 10.756 0.949 1.00 32.53 H new ATOM 0 HA ARG A 64 8.145 9.542 3.295 1.00 54.11 H new ATOM 0 HB2 ARG A 64 5.243 10.257 2.646 1.00 3.03 H new ATOM 0 HB3 ARG A 64 5.876 9.863 4.232 1.00 3.03 H new ATOM 0 HG2 ARG A 64 7.362 11.884 4.123 1.00 44.35 H new ATOM 0 HG3 ARG A 64 6.683 12.285 2.558 1.00 44.35 H new ATOM 0 HD2 ARG A 64 4.436 12.569 3.590 1.00 12.02 H new ATOM 0 HD3 ARG A 64 5.090 12.133 5.156 1.00 12.02 H new ATOM 0 HE ARG A 64 6.684 14.265 4.180 1.00 13.42 H new ATOM 0 HH11 ARG A 64 3.311 13.750 5.201 1.00 52.03 H new ATOM 0 HH12 ARG A 64 3.096 15.435 5.686 1.00 52.03 H new ATOM 0 HH21 ARG A 64 6.349 16.424 4.730 1.00 4.03 H new ATOM 0 HH22 ARG A 64 4.806 16.940 5.420 1.00 4.03 H new ATOM 984 N LEU A 65 6.303 7.814 1.193 1.00 23.21 N ATOM 985 CA LEU A 65 5.856 6.467 0.780 1.00 72.34 C ATOM 986 C LEU A 65 7.087 5.561 0.603 1.00 54.43 C ATOM 987 O LEU A 65 7.176 4.469 1.185 1.00 25.32 O ATOM 988 CB LEU A 65 5.038 6.580 -0.555 1.00 22.14 C ATOM 989 CG LEU A 65 4.089 5.389 -0.930 1.00 24.14 C ATOM 990 CD1 LEU A 65 4.839 4.089 -1.314 1.00 70.21 C ATOM 991 CD2 LEU A 65 3.070 5.148 0.202 1.00 24.43 C ATOM 0 H LEU A 65 6.123 8.532 0.491 1.00 23.21 H new ATOM 0 HA LEU A 65 5.211 6.029 1.542 1.00 72.34 H new ATOM 0 HB2 LEU A 65 4.435 7.486 -0.503 1.00 22.14 H new ATOM 0 HB3 LEU A 65 5.746 6.715 -1.372 1.00 22.14 H new ATOM 0 HG LEU A 65 3.555 5.683 -1.834 1.00 24.14 H new ATOM 0 HD11 LEU A 65 4.116 3.311 -1.560 1.00 70.21 H new ATOM 0 HD12 LEU A 65 5.477 4.278 -2.177 1.00 70.21 H new ATOM 0 HD13 LEU A 65 5.453 3.761 -0.475 1.00 70.21 H new ATOM 0 HD21 LEU A 65 2.416 4.319 -0.068 1.00 24.43 H new ATOM 0 HD22 LEU A 65 3.600 4.907 1.123 1.00 24.43 H new ATOM 0 HD23 LEU A 65 2.473 6.048 0.352 1.00 24.43 H new ATOM 1003 N THR A 66 8.031 6.059 -0.199 1.00 13.30 N ATOM 1004 CA THR A 66 9.302 5.389 -0.471 1.00 12.21 C ATOM 1005 C THR A 66 10.174 5.340 0.803 1.00 63.33 C ATOM 1006 O THR A 66 10.940 4.395 1.015 1.00 13.30 O ATOM 1007 CB THR A 66 10.041 6.121 -1.626 1.00 64.34 C ATOM 1008 OG1 THR A 66 10.268 7.500 -1.281 1.00 64.20 O ATOM 1009 CG2 THR A 66 9.246 6.044 -2.951 1.00 73.01 C ATOM 0 H THR A 66 7.931 6.951 -0.684 1.00 13.30 H new ATOM 0 HA THR A 66 9.106 4.361 -0.778 1.00 12.21 H new ATOM 0 HB THR A 66 10.997 5.618 -1.771 1.00 64.34 H new ATOM 0 HG1 THR A 66 9.438 8.008 -1.400 1.00 64.20 H new ATOM 0 HG21 THR A 66 9.794 6.567 -3.735 1.00 73.01 H new ATOM 0 HG22 THR A 66 9.113 5.000 -3.235 1.00 73.01 H new ATOM 0 HG23 THR A 66 8.270 6.511 -2.817 1.00 73.01 H new ATOM 1017 N GLY A 67 10.023 6.385 1.639 1.00 33.30 N ATOM 1018 CA GLY A 67 10.601 6.436 2.985 1.00 10.21 C ATOM 1019 C GLY A 67 10.118 5.311 3.905 1.00 3.13 C ATOM 1020 O GLY A 67 10.911 4.760 4.668 1.00 60.41 O ATOM 0 H GLY A 67 9.492 7.220 1.393 1.00 33.30 H new ATOM 0 HA2 GLY A 67 11.687 6.388 2.907 1.00 10.21 H new ATOM 0 HA3 GLY A 67 10.356 7.396 3.440 1.00 10.21 H new ATOM 1024 N GLN A 68 8.815 4.973 3.817 1.00 64.34 N ATOM 1025 CA GLN A 68 8.215 3.832 4.548 1.00 53.45 C ATOM 1026 C GLN A 68 8.845 2.507 4.068 1.00 62.14 C ATOM 1027 O GLN A 68 9.139 1.615 4.874 1.00 45.22 O ATOM 1028 CB GLN A 68 6.654 3.803 4.372 1.00 60.11 C ATOM 1029 CG GLN A 68 5.828 4.343 5.563 1.00 51.01 C ATOM 1030 CD GLN A 68 6.037 5.831 5.866 1.00 4.24 C ATOM 1031 OE1 GLN A 68 6.900 6.206 6.662 1.00 22.22 O ATOM 1032 NE2 GLN A 68 5.240 6.686 5.239 1.00 65.31 N ATOM 0 H GLN A 68 8.147 5.482 3.238 1.00 64.34 H new ATOM 0 HA GLN A 68 8.424 3.956 5.610 1.00 53.45 H new ATOM 0 HB2 GLN A 68 6.397 4.382 3.485 1.00 60.11 H new ATOM 0 HB3 GLN A 68 6.349 2.774 4.180 1.00 60.11 H new ATOM 0 HG2 GLN A 68 4.771 4.172 5.361 1.00 51.01 H new ATOM 0 HG3 GLN A 68 6.080 3.766 6.453 1.00 51.01 H new ATOM 0 HE21 GLN A 68 4.536 6.342 4.586 1.00 65.31 H new ATOM 0 HE22 GLN A 68 5.331 7.687 5.410 1.00 65.31 H new ATOM 1041 N LEU A 69 9.067 2.409 2.743 1.00 1.33 N ATOM 1042 CA LEU A 69 9.709 1.241 2.115 1.00 1.03 C ATOM 1043 C LEU A 69 11.178 1.091 2.563 1.00 4.23 C ATOM 1044 O LEU A 69 11.644 -0.031 2.712 1.00 74.44 O ATOM 1045 CB LEU A 69 9.584 1.329 0.571 1.00 24.03 C ATOM 1046 CG LEU A 69 8.146 1.082 0.011 1.00 51.33 C ATOM 1047 CD1 LEU A 69 8.042 1.476 -1.470 1.00 34.13 C ATOM 1048 CD2 LEU A 69 7.709 -0.385 0.229 1.00 45.31 C ATOM 0 H LEU A 69 8.806 3.138 2.079 1.00 1.33 H new ATOM 0 HA LEU A 69 9.189 0.343 2.448 1.00 1.03 H new ATOM 0 HB2 LEU A 69 9.918 2.315 0.250 1.00 24.03 H new ATOM 0 HB3 LEU A 69 10.262 0.602 0.124 1.00 24.03 H new ATOM 0 HG LEU A 69 7.463 1.723 0.568 1.00 51.33 H new ATOM 0 HD11 LEU A 69 7.028 1.291 -1.825 1.00 34.13 H new ATOM 0 HD12 LEU A 69 8.278 2.534 -1.582 1.00 34.13 H new ATOM 0 HD13 LEU A 69 8.746 0.883 -2.054 1.00 34.13 H new ATOM 0 HD21 LEU A 69 6.705 -0.529 -0.170 1.00 45.31 H new ATOM 0 HD22 LEU A 69 8.402 -1.051 -0.284 1.00 45.31 H new ATOM 0 HD23 LEU A 69 7.711 -0.611 1.295 1.00 45.31 H new ATOM 1060 N HIS A 70 11.873 2.226 2.825 1.00 74.05 N ATOM 1061 CA HIS A 70 13.266 2.214 3.365 1.00 35.14 C ATOM 1062 C HIS A 70 13.317 1.491 4.723 1.00 54.13 C ATOM 1063 O HIS A 70 14.242 0.721 5.008 1.00 71.21 O ATOM 1064 CB HIS A 70 13.829 3.654 3.542 1.00 55.13 C ATOM 1065 CG HIS A 70 13.944 4.468 2.279 1.00 1.41 C ATOM 1066 ND1 HIS A 70 13.854 5.846 2.269 1.00 15.33 N ATOM 1067 CD2 HIS A 70 14.170 4.105 0.992 1.00 4.13 C ATOM 1068 CE1 HIS A 70 14.013 6.292 1.042 1.00 34.32 C ATOM 1069 NE2 HIS A 70 14.207 5.258 0.251 1.00 61.42 N ATOM 0 H HIS A 70 11.497 3.162 2.673 1.00 74.05 H new ATOM 0 HA HIS A 70 13.881 1.683 2.639 1.00 35.14 H new ATOM 0 HB2 HIS A 70 13.189 4.191 4.242 1.00 55.13 H new ATOM 0 HB3 HIS A 70 14.816 3.585 4.000 1.00 55.13 H new ATOM 0 HD2 HIS A 70 14.297 3.099 0.621 1.00 4.13 H new ATOM 0 HE1 HIS A 70 13.989 7.328 0.736 1.00 34.32 H new ATOM 0 HE2 HIS A 70 14.361 5.307 -0.756 1.00 61.42 H new ATOM 1078 N GLN A 71 12.278 1.749 5.532 1.00 51.42 N ATOM 1079 CA GLN A 71 12.118 1.159 6.875 1.00 45.22 C ATOM 1080 C GLN A 71 11.707 -0.327 6.767 1.00 10.23 C ATOM 1081 O GLN A 71 11.923 -1.107 7.694 1.00 1.43 O ATOM 1082 CB GLN A 71 11.057 1.969 7.668 1.00 34.14 C ATOM 1083 CG GLN A 71 11.282 3.498 7.635 1.00 42.30 C ATOM 1084 CD GLN A 71 10.234 4.311 8.402 1.00 63.32 C ATOM 1085 OE1 GLN A 71 9.691 3.868 9.414 1.00 55.01 O ATOM 1086 NE2 GLN A 71 9.922 5.500 7.906 1.00 73.24 N ATOM 0 H GLN A 71 11.518 2.378 5.273 1.00 51.42 H new ATOM 0 HA GLN A 71 13.069 1.204 7.406 1.00 45.22 H new ATOM 0 HB2 GLN A 71 10.069 1.748 7.264 1.00 34.14 H new ATOM 0 HB3 GLN A 71 11.059 1.634 8.705 1.00 34.14 H new ATOM 0 HG2 GLN A 71 12.267 3.717 8.048 1.00 42.30 H new ATOM 0 HG3 GLN A 71 11.291 3.829 6.596 1.00 42.30 H new ATOM 0 HE21 GLN A 71 10.389 5.841 7.066 1.00 73.24 H new ATOM 0 HE22 GLN A 71 9.215 6.074 8.365 1.00 73.24 H new ATOM 1095 N ALA A 72 11.105 -0.692 5.618 1.00 23.20 N ATOM 1096 CA ALA A 72 10.722 -2.083 5.297 1.00 10.14 C ATOM 1097 C ALA A 72 11.870 -2.851 4.602 1.00 11.15 C ATOM 1098 O ALA A 72 11.721 -4.037 4.278 1.00 32.53 O ATOM 1099 CB ALA A 72 9.452 -2.083 4.426 1.00 20.04 C ATOM 0 H ALA A 72 10.869 -0.027 4.882 1.00 23.20 H new ATOM 0 HA ALA A 72 10.515 -2.604 6.232 1.00 10.14 H new ATOM 0 HB1 ALA A 72 9.172 -3.110 4.191 1.00 20.04 H new ATOM 0 HB2 ALA A 72 8.639 -1.600 4.968 1.00 20.04 H new ATOM 0 HB3 ALA A 72 9.645 -1.539 3.501 1.00 20.04 H new ATOM 1105 N GLY A 73 13.016 -2.177 4.388 1.00 2.24 N ATOM 1106 CA GLY A 73 14.193 -2.804 3.770 1.00 61.24 C ATOM 1107 C GLY A 73 14.104 -2.884 2.249 1.00 11.31 C ATOM 1108 O GLY A 73 14.550 -3.863 1.642 1.00 43.42 O ATOM 0 H GLY A 73 13.149 -1.196 4.636 1.00 2.24 H new ATOM 0 HA2 GLY A 73 15.084 -2.240 4.046 1.00 61.24 H new ATOM 0 HA3 GLY A 73 14.315 -3.809 4.173 1.00 61.24 H new ATOM 1112 N TYR A 74 13.461 -1.876 1.647 1.00 21.33 N ATOM 1113 CA TYR A 74 13.382 -1.696 0.183 1.00 62.10 C ATOM 1114 C TYR A 74 13.956 -0.331 -0.191 1.00 51.04 C ATOM 1115 O TYR A 74 13.653 0.679 0.463 1.00 43.51 O ATOM 1116 CB TYR A 74 11.916 -1.791 -0.321 1.00 12.33 C ATOM 1117 CG TYR A 74 11.234 -3.096 0.070 1.00 53.31 C ATOM 1118 CD1 TYR A 74 10.342 -3.143 1.134 1.00 12.54 C ATOM 1119 CD2 TYR A 74 11.522 -4.289 -0.593 1.00 53.10 C ATOM 1120 CE1 TYR A 74 9.758 -4.326 1.527 1.00 52.55 C ATOM 1121 CE2 TYR A 74 10.928 -5.472 -0.207 1.00 32.41 C ATOM 1122 CZ TYR A 74 10.053 -5.486 0.857 1.00 71.23 C ATOM 1123 OH TYR A 74 9.476 -6.674 1.257 1.00 34.40 O ATOM 0 H TYR A 74 12.971 -1.148 2.167 1.00 21.33 H new ATOM 0 HA TYR A 74 13.958 -2.492 -0.289 1.00 62.10 H new ATOM 0 HB2 TYR A 74 11.345 -0.954 0.081 1.00 12.33 H new ATOM 0 HB3 TYR A 74 11.904 -1.692 -1.406 1.00 12.33 H new ATOM 0 HD1 TYR A 74 10.102 -2.233 1.664 1.00 12.54 H new ATOM 0 HD2 TYR A 74 12.218 -4.286 -1.418 1.00 53.10 H new ATOM 0 HE1 TYR A 74 9.070 -4.341 2.360 1.00 52.55 H new ATOM 0 HE2 TYR A 74 11.148 -6.386 -0.738 1.00 32.41 H new ATOM 0 HH TYR A 74 8.535 -6.521 1.482 1.00 34.40 H new ATOM 1133 N GLU A 75 14.773 -0.301 -1.239 1.00 30.25 N ATOM 1134 CA GLU A 75 15.298 0.939 -1.792 1.00 41.40 C ATOM 1135 C GLU A 75 14.297 1.427 -2.854 1.00 12.03 C ATOM 1136 O GLU A 75 14.054 0.737 -3.855 1.00 11.22 O ATOM 1137 CB GLU A 75 16.718 0.695 -2.369 1.00 4.53 C ATOM 1138 CG GLU A 75 17.574 1.962 -2.636 1.00 64.50 C ATOM 1139 CD GLU A 75 17.066 2.854 -3.784 1.00 52.24 C ATOM 1140 OE1 GLU A 75 16.579 3.980 -3.530 1.00 24.20 O ATOM 1141 OE2 GLU A 75 17.145 2.420 -4.952 1.00 40.51 O1- ATOM 0 H GLU A 75 15.089 -1.138 -1.728 1.00 30.25 H new ATOM 0 HA GLU A 75 15.405 1.712 -1.031 1.00 41.40 H new ATOM 0 HB2 GLU A 75 17.263 0.052 -1.678 1.00 4.53 H new ATOM 0 HB3 GLU A 75 16.618 0.145 -3.305 1.00 4.53 H new ATOM 0 HG2 GLU A 75 17.613 2.556 -1.723 1.00 64.50 H new ATOM 0 HG3 GLU A 75 18.595 1.653 -2.859 1.00 64.50 H new ATOM 1148 N ALA A 76 13.712 2.600 -2.593 1.00 70.33 N ATOM 1149 CA ALA A 76 12.663 3.202 -3.418 1.00 75.30 C ATOM 1150 C ALA A 76 12.823 4.725 -3.394 1.00 43.33 C ATOM 1151 O ALA A 76 13.102 5.303 -2.338 1.00 71.03 O ATOM 1152 CB ALA A 76 11.275 2.782 -2.899 1.00 20.55 C ATOM 0 H ALA A 76 13.961 3.169 -1.784 1.00 70.33 H new ATOM 0 HA ALA A 76 12.753 2.853 -4.447 1.00 75.30 H new ATOM 0 HB1 ALA A 76 10.502 3.235 -3.520 1.00 20.55 H new ATOM 0 HB2 ALA A 76 11.184 1.697 -2.941 1.00 20.55 H new ATOM 0 HB3 ALA A 76 11.155 3.117 -1.869 1.00 20.55 H new ATOM 1158 N GLN A 77 12.642 5.360 -4.550 1.00 34.23 N ATOM 1159 CA GLN A 77 12.767 6.825 -4.720 1.00 51.31 C ATOM 1160 C GLN A 77 11.581 7.309 -5.587 1.00 12.24 C ATOM 1161 O GLN A 77 10.884 6.486 -6.196 1.00 53.11 O ATOM 1162 CB GLN A 77 14.170 7.165 -5.349 1.00 13.23 C ATOM 1163 CG GLN A 77 14.842 8.468 -4.832 1.00 44.22 C ATOM 1164 CD GLN A 77 14.296 9.771 -5.438 1.00 14.22 C ATOM 1165 OE1 GLN A 77 13.876 9.813 -6.595 1.00 54.35 O ATOM 1166 NE2 GLN A 77 14.281 10.837 -4.657 1.00 65.53 N ATOM 0 H GLN A 77 12.401 4.874 -5.414 1.00 34.23 H new ATOM 0 HA GLN A 77 12.722 7.347 -3.764 1.00 51.31 H new ATOM 0 HB2 GLN A 77 14.845 6.330 -5.159 1.00 13.23 H new ATOM 0 HB3 GLN A 77 14.054 7.242 -6.430 1.00 13.23 H new ATOM 0 HG2 GLN A 77 14.725 8.513 -3.749 1.00 44.22 H new ATOM 0 HG3 GLN A 77 15.911 8.412 -5.035 1.00 44.22 H new ATOM 0 HE21 GLN A 77 14.635 10.775 -3.702 1.00 65.53 H new ATOM 0 HE22 GLN A 77 13.915 11.722 -5.009 1.00 65.53 H new ATOM 1175 N LEU A 78 11.318 8.628 -5.586 1.00 44.24 N ATOM 1176 CA LEU A 78 10.323 9.276 -6.475 1.00 21.22 C ATOM 1177 C LEU A 78 10.543 8.873 -7.960 1.00 43.43 C ATOM 1178 O LEU A 78 9.577 8.766 -8.731 1.00 41.43 O ATOM 1179 CB LEU A 78 10.411 10.824 -6.254 1.00 14.23 C ATOM 1180 CG LEU A 78 9.365 11.769 -6.961 1.00 15.05 C ATOM 1181 CD1 LEU A 78 9.750 12.110 -8.414 1.00 34.43 C ATOM 1182 CD2 LEU A 78 7.942 11.189 -6.887 1.00 45.24 C ATOM 0 H LEU A 78 11.791 9.284 -4.965 1.00 44.24 H new ATOM 0 HA LEU A 78 9.317 8.938 -6.226 1.00 21.22 H new ATOM 0 HB2 LEU A 78 10.343 11.005 -5.181 1.00 14.23 H new ATOM 0 HB3 LEU A 78 11.405 11.143 -6.569 1.00 14.23 H new ATOM 0 HG LEU A 78 9.380 12.707 -6.406 1.00 15.05 H new ATOM 0 HD11 LEU A 78 8.992 12.763 -8.847 1.00 34.43 H new ATOM 0 HD12 LEU A 78 10.715 12.617 -8.425 1.00 34.43 H new ATOM 0 HD13 LEU A 78 9.815 11.192 -8.998 1.00 34.43 H new ATOM 0 HD21 LEU A 78 7.247 11.866 -7.384 1.00 45.24 H new ATOM 0 HD22 LEU A 78 7.919 10.218 -7.381 1.00 45.24 H new ATOM 0 HD23 LEU A 78 7.651 11.072 -5.843 1.00 45.24 H new ATOM 1194 N SER A 79 11.815 8.612 -8.319 1.00 25.13 N ATOM 1195 CA SER A 79 12.212 8.150 -9.655 1.00 0.45 C ATOM 1196 C SER A 79 11.489 6.844 -10.042 1.00 13.22 C ATOM 1197 O SER A 79 11.046 6.698 -11.179 1.00 11.33 O ATOM 1198 CB SER A 79 13.740 7.947 -9.700 1.00 20.11 C ATOM 1199 OG SER A 79 14.165 7.011 -8.718 1.00 63.51 O ATOM 0 H SER A 79 12.602 8.719 -7.679 1.00 25.13 H new ATOM 0 HA SER A 79 11.923 8.912 -10.378 1.00 0.45 H new ATOM 0 HB2 SER A 79 14.034 7.598 -10.690 1.00 20.11 H new ATOM 0 HB3 SER A 79 14.241 8.901 -9.537 1.00 20.11 H new ATOM 0 HG SER A 79 15.137 6.901 -8.770 1.00 63.51 H new ATOM 1205 N ASP A 80 11.356 5.921 -9.067 1.00 1.33 N ATOM 1206 CA ASP A 80 10.634 4.647 -9.252 1.00 30.24 C ATOM 1207 C ASP A 80 9.118 4.882 -9.431 1.00 73.44 C ATOM 1208 O ASP A 80 8.507 4.329 -10.340 1.00 53.41 O ATOM 1209 CB ASP A 80 10.857 3.711 -8.036 1.00 53.05 C ATOM 1210 CG ASP A 80 12.313 3.278 -7.841 1.00 53.20 C ATOM 1211 OD1 ASP A 80 13.060 3.963 -7.121 1.00 52.33 O ATOM 1212 OD2 ASP A 80 12.721 2.254 -8.417 1.00 10.01 O1- ATOM 0 H ASP A 80 11.746 6.038 -8.132 1.00 1.33 H new ATOM 0 HA ASP A 80 11.030 4.179 -10.153 1.00 30.24 H new ATOM 0 HB2 ASP A 80 10.516 4.218 -7.133 1.00 53.05 H new ATOM 0 HB3 ASP A 80 10.238 2.822 -8.156 1.00 53.05 H new ATOM 1217 N LEU A 81 8.532 5.709 -8.538 1.00 74.15 N ATOM 1218 CA LEU A 81 7.069 5.982 -8.512 1.00 5.11 C ATOM 1219 C LEU A 81 6.573 6.691 -9.784 1.00 21.15 C ATOM 1220 O LEU A 81 5.416 6.513 -10.182 1.00 13.13 O ATOM 1221 CB LEU A 81 6.672 6.798 -7.230 1.00 54.12 C ATOM 1222 CG LEU A 81 6.136 5.948 -6.036 1.00 51.30 C ATOM 1223 CD1 LEU A 81 5.916 6.808 -4.783 1.00 0.24 C ATOM 1224 CD2 LEU A 81 4.837 5.213 -6.436 1.00 3.20 C ATOM 0 H LEU A 81 9.053 6.207 -7.816 1.00 74.15 H new ATOM 0 HA LEU A 81 6.573 5.012 -8.478 1.00 5.11 H new ATOM 0 HB2 LEU A 81 7.544 7.359 -6.892 1.00 54.12 H new ATOM 0 HB3 LEU A 81 5.910 7.528 -7.506 1.00 54.12 H new ATOM 0 HG LEU A 81 6.894 5.204 -5.790 1.00 51.30 H new ATOM 0 HD11 LEU A 81 5.543 6.182 -3.973 1.00 0.24 H new ATOM 0 HD12 LEU A 81 6.860 7.264 -4.484 1.00 0.24 H new ATOM 0 HD13 LEU A 81 5.189 7.590 -5.002 1.00 0.24 H new ATOM 0 HD21 LEU A 81 4.477 4.625 -5.592 1.00 3.20 H new ATOM 0 HD22 LEU A 81 4.079 5.943 -6.720 1.00 3.20 H new ATOM 0 HD23 LEU A 81 5.038 4.552 -7.279 1.00 3.20 H new ATOM 1236 N PHE A 82 7.440 7.501 -10.404 1.00 24.12 N ATOM 1237 CA PHE A 82 7.083 8.231 -11.622 1.00 60.00 C ATOM 1238 C PHE A 82 7.360 7.367 -12.866 1.00 71.45 C ATOM 1239 O PHE A 82 6.533 7.308 -13.775 1.00 4.01 O ATOM 1240 CB PHE A 82 7.838 9.579 -11.697 1.00 43.43 C ATOM 1241 CG PHE A 82 7.298 10.492 -12.793 1.00 12.01 C ATOM 1242 CD1 PHE A 82 6.053 11.106 -12.639 1.00 13.30 C ATOM 1243 CD2 PHE A 82 8.004 10.715 -13.977 1.00 61.11 C ATOM 1244 CE1 PHE A 82 5.532 11.913 -13.630 1.00 43.04 C ATOM 1245 CE2 PHE A 82 7.484 11.527 -14.965 1.00 71.25 C ATOM 1246 CZ PHE A 82 6.248 12.124 -14.795 1.00 71.24 C ATOM 0 H PHE A 82 8.393 7.666 -10.081 1.00 24.12 H new ATOM 0 HA PHE A 82 6.016 8.451 -11.593 1.00 60.00 H new ATOM 0 HB2 PHE A 82 7.763 10.087 -10.736 1.00 43.43 H new ATOM 0 HB3 PHE A 82 8.896 9.389 -11.876 1.00 43.43 H new ATOM 0 HD1 PHE A 82 5.490 10.947 -11.731 1.00 13.30 H new ATOM 0 HD2 PHE A 82 8.967 10.247 -14.121 1.00 61.11 H new ATOM 0 HE1 PHE A 82 4.567 12.379 -13.496 1.00 43.04 H new ATOM 0 HE2 PHE A 82 8.044 11.696 -15.873 1.00 71.25 H new ATOM 0 HZ PHE A 82 5.842 12.755 -15.572 1.00 71.24 H new ATOM 1256 N ASN A 83 8.530 6.693 -12.892 1.00 71.43 N ATOM 1257 CA ASN A 83 8.919 5.786 -14.005 1.00 50.35 C ATOM 1258 C ASN A 83 8.006 4.542 -14.055 1.00 43.32 C ATOM 1259 O ASN A 83 7.883 3.895 -15.094 1.00 2.43 O ATOM 1260 CB ASN A 83 10.409 5.369 -13.872 1.00 25.24 C ATOM 1261 CG ASN A 83 10.950 4.556 -15.062 1.00 54.41 C ATOM 1262 OD1 ASN A 83 10.897 3.327 -15.076 1.00 3.24 O ATOM 1263 ND2 ASN A 83 11.471 5.234 -16.071 1.00 11.23 N ATOM 0 H ASN A 83 9.229 6.758 -12.152 1.00 71.43 H new ATOM 0 HA ASN A 83 8.794 6.329 -14.942 1.00 50.35 H new ATOM 0 HB2 ASN A 83 11.016 6.267 -13.755 1.00 25.24 H new ATOM 0 HB3 ASN A 83 10.530 4.782 -12.962 1.00 25.24 H new ATOM 0 HD21 ASN A 83 11.839 4.738 -16.883 1.00 11.23 H new ATOM 0 HD22 ASN A 83 11.504 6.253 -16.038 1.00 11.23 H new ATOM 1270 N HIS A 84 7.387 4.218 -12.903 1.00 15.15 N ATOM 1271 CA HIS A 84 6.453 3.091 -12.744 1.00 42.10 C ATOM 1272 C HIS A 84 5.226 3.587 -11.924 1.00 13.12 C ATOM 1273 O HIS A 84 5.173 3.378 -10.707 1.00 54.15 O ATOM 1274 CB HIS A 84 7.156 1.893 -12.030 1.00 72.20 C ATOM 1275 CG HIS A 84 8.477 1.460 -12.633 1.00 43.14 C ATOM 1276 ND1 HIS A 84 8.596 0.455 -13.569 1.00 55.03 N ATOM 1277 CD2 HIS A 84 9.741 1.906 -12.420 1.00 43.43 C ATOM 1278 CE1 HIS A 84 9.860 0.304 -13.900 1.00 31.22 C ATOM 1279 NE2 HIS A 84 10.577 1.171 -13.219 1.00 32.13 N ATOM 0 H HIS A 84 7.527 4.744 -12.041 1.00 15.15 H new ATOM 0 HA HIS A 84 6.122 2.738 -13.721 1.00 42.10 H new ATOM 0 HB2 HIS A 84 7.323 2.161 -10.987 1.00 72.20 H new ATOM 0 HB3 HIS A 84 6.477 1.040 -12.035 1.00 72.20 H new ATOM 0 HD2 HIS A 84 10.034 2.696 -11.744 1.00 43.43 H new ATOM 0 HE1 HIS A 84 10.244 -0.412 -14.612 1.00 31.22 H new ATOM 0 HE2 HIS A 84 11.590 1.279 -13.276 1.00 32.13 H new ATOM 1288 N PRO A 85 4.262 4.334 -12.574 1.00 12.11 N ATOM 1289 CA PRO A 85 3.057 4.898 -11.892 1.00 14.33 C ATOM 1290 C PRO A 85 2.165 3.825 -11.236 1.00 63.32 C ATOM 1291 O PRO A 85 1.698 4.013 -10.106 1.00 54.33 O ATOM 1292 CB PRO A 85 2.304 5.644 -13.033 1.00 72.15 C ATOM 1293 CG PRO A 85 2.860 5.075 -14.298 1.00 11.34 C ATOM 1294 CD PRO A 85 4.298 4.744 -13.999 1.00 63.43 C ATOM 0 HA PRO A 85 3.336 5.545 -11.060 1.00 14.33 H new ATOM 0 HB2 PRO A 85 1.228 5.483 -12.967 1.00 72.15 H new ATOM 0 HB3 PRO A 85 2.469 6.720 -12.978 1.00 72.15 H new ATOM 0 HG2 PRO A 85 2.309 4.185 -14.603 1.00 11.34 H new ATOM 0 HG3 PRO A 85 2.785 5.792 -15.116 1.00 11.34 H new ATOM 0 HD2 PRO A 85 4.668 3.943 -14.639 1.00 63.43 H new ATOM 0 HD3 PRO A 85 4.950 5.604 -14.154 1.00 63.43 H new ATOM 1302 N ARG A 86 1.933 2.702 -11.954 1.00 35.33 N ATOM 1303 CA ARG A 86 1.070 1.610 -11.457 1.00 52.33 C ATOM 1304 C ARG A 86 1.730 0.876 -10.267 1.00 60.22 C ATOM 1305 O ARG A 86 2.954 0.718 -10.233 1.00 45.42 O ATOM 1306 CB ARG A 86 0.707 0.596 -12.582 1.00 5.20 C ATOM 1307 CG ARG A 86 -0.298 1.112 -13.654 1.00 44.40 C ATOM 1308 CD ARG A 86 0.358 1.809 -14.861 1.00 74.33 C ATOM 1309 NE ARG A 86 1.172 0.861 -15.665 1.00 11.24 N ATOM 1310 CZ ARG A 86 2.513 0.857 -15.753 1.00 15.32 C ATOM 1311 NH1 ARG A 86 3.242 1.749 -15.097 1.00 11.03 N1+ ATOM 1312 NH2 ARG A 86 3.129 -0.059 -16.487 1.00 51.52 N ATOM 0 H ARG A 86 2.331 2.530 -12.877 1.00 35.33 H new ATOM 0 HA ARG A 86 0.144 2.071 -11.113 1.00 52.33 H new ATOM 0 HB2 ARG A 86 1.626 0.296 -13.086 1.00 5.20 H new ATOM 0 HB3 ARG A 86 0.290 -0.299 -12.119 1.00 5.20 H new ATOM 0 HG2 ARG A 86 -0.890 0.270 -14.014 1.00 44.40 H new ATOM 0 HG3 ARG A 86 -0.990 1.808 -13.180 1.00 44.40 H new ATOM 0 HD2 ARG A 86 -0.414 2.251 -15.491 1.00 74.33 H new ATOM 0 HD3 ARG A 86 0.990 2.626 -14.511 1.00 74.33 H new ATOM 0 HE ARG A 86 0.669 0.151 -16.197 1.00 11.24 H new ATOM 0 HH11 ARG A 86 2.786 2.452 -14.515 1.00 11.03 H new ATOM 0 HH12 ARG A 86 4.259 1.733 -15.174 1.00 11.03 H new ATOM 0 HH21 ARG A 86 2.585 -0.763 -16.986 1.00 51.52 H new ATOM 0 HH22 ARG A 86 4.147 -0.060 -16.552 1.00 51.52 H new ATOM 1326 N LEU A 87 0.883 0.404 -9.333 1.00 52.23 N ATOM 1327 CA LEU A 87 1.309 -0.190 -8.052 1.00 35.35 C ATOM 1328 C LEU A 87 2.205 -1.415 -8.266 1.00 4.43 C ATOM 1329 O LEU A 87 3.261 -1.517 -7.642 1.00 70.10 O ATOM 1330 CB LEU A 87 0.042 -0.546 -7.221 1.00 71.12 C ATOM 1331 CG LEU A 87 0.212 -0.877 -5.687 1.00 12.14 C ATOM 1332 CD1 LEU A 87 -1.140 -0.742 -4.960 1.00 51.01 C ATOM 1333 CD2 LEU A 87 0.801 -2.286 -5.425 1.00 40.12 C ATOM 0 H LEU A 87 -0.130 0.425 -9.449 1.00 52.23 H new ATOM 0 HA LEU A 87 1.910 0.535 -7.502 1.00 35.35 H new ATOM 0 HB2 LEU A 87 -0.654 0.289 -7.304 1.00 71.12 H new ATOM 0 HB3 LEU A 87 -0.433 -1.405 -7.694 1.00 71.12 H new ATOM 0 HG LEU A 87 0.927 -0.153 -5.296 1.00 12.14 H new ATOM 0 HD11 LEU A 87 -1.009 -0.973 -3.903 1.00 51.01 H new ATOM 0 HD12 LEU A 87 -1.510 0.278 -5.066 1.00 51.01 H new ATOM 0 HD13 LEU A 87 -1.859 -1.435 -5.397 1.00 51.01 H new ATOM 0 HD21 LEU A 87 0.891 -2.449 -4.351 1.00 40.12 H new ATOM 0 HD22 LEU A 87 0.141 -3.041 -5.852 1.00 40.12 H new ATOM 0 HD23 LEU A 87 1.785 -2.361 -5.887 1.00 40.12 H new ATOM 1345 N ALA A 88 1.783 -2.324 -9.162 1.00 11.20 N ATOM 1346 CA ALA A 88 2.474 -3.615 -9.358 1.00 54.51 C ATOM 1347 C ALA A 88 3.764 -3.431 -10.153 1.00 72.31 C ATOM 1348 O ALA A 88 4.714 -4.184 -9.972 1.00 71.01 O ATOM 1349 CB ALA A 88 1.561 -4.623 -10.056 1.00 4.35 C ATOM 0 H ALA A 88 0.969 -2.191 -9.762 1.00 11.20 H new ATOM 0 HA ALA A 88 2.730 -4.006 -8.373 1.00 54.51 H new ATOM 0 HB1 ALA A 88 2.093 -5.565 -10.189 1.00 4.35 H new ATOM 0 HB2 ALA A 88 0.672 -4.791 -9.448 1.00 4.35 H new ATOM 0 HB3 ALA A 88 1.266 -4.233 -11.030 1.00 4.35 H new ATOM 1355 N ASP A 89 3.775 -2.422 -11.037 1.00 21.05 N ATOM 1356 CA ASP A 89 4.958 -2.086 -11.849 1.00 73.42 C ATOM 1357 C ASP A 89 6.042 -1.437 -10.961 1.00 74.44 C ATOM 1358 O ASP A 89 7.251 -1.630 -11.168 1.00 30.21 O ATOM 1359 CB ASP A 89 4.543 -1.153 -13.024 1.00 52.41 C ATOM 1360 CG ASP A 89 5.656 -0.900 -14.064 1.00 34.03 C ATOM 1361 OD1 ASP A 89 5.702 0.197 -14.663 1.00 34.35 O ATOM 1362 OD2 ASP A 89 6.501 -1.789 -14.292 1.00 52.34 O1- ATOM 0 H ASP A 89 2.971 -1.819 -11.210 1.00 21.05 H new ATOM 0 HA ASP A 89 5.380 -2.996 -12.276 1.00 73.42 H new ATOM 0 HB2 ASP A 89 3.682 -1.589 -13.531 1.00 52.41 H new ATOM 0 HB3 ASP A 89 4.221 -0.195 -12.615 1.00 52.41 H new ATOM 1367 N PHE A 90 5.574 -0.675 -9.958 1.00 40.31 N ATOM 1368 CA PHE A 90 6.416 -0.076 -8.906 1.00 64.41 C ATOM 1369 C PHE A 90 6.908 -1.168 -7.934 1.00 55.44 C ATOM 1370 O PHE A 90 8.071 -1.172 -7.531 1.00 71.35 O ATOM 1371 CB PHE A 90 5.604 1.024 -8.162 1.00 13.53 C ATOM 1372 CG PHE A 90 6.294 1.641 -6.946 1.00 70.33 C ATOM 1373 CD1 PHE A 90 7.508 2.318 -7.073 1.00 34.25 C ATOM 1374 CD2 PHE A 90 5.725 1.548 -5.673 1.00 61.20 C ATOM 1375 CE1 PHE A 90 8.126 2.875 -5.966 1.00 71.14 C ATOM 1376 CE2 PHE A 90 6.346 2.106 -4.574 1.00 55.13 C ATOM 1377 CZ PHE A 90 7.547 2.768 -4.722 1.00 2.52 C ATOM 0 H PHE A 90 4.584 -0.454 -9.853 1.00 40.31 H new ATOM 0 HA PHE A 90 7.295 0.387 -9.354 1.00 64.41 H new ATOM 0 HB2 PHE A 90 5.372 1.820 -8.869 1.00 13.53 H new ATOM 0 HB3 PHE A 90 4.655 0.596 -7.841 1.00 13.53 H new ATOM 0 HD1 PHE A 90 7.970 2.408 -8.045 1.00 34.25 H new ATOM 0 HD2 PHE A 90 4.785 1.032 -5.547 1.00 61.20 H new ATOM 0 HE1 PHE A 90 9.066 3.395 -6.079 1.00 71.14 H new ATOM 0 HE2 PHE A 90 5.891 2.024 -3.598 1.00 55.13 H new ATOM 0 HZ PHE A 90 8.033 3.203 -3.861 1.00 2.52 H new ATOM 1387 N ALA A 91 6.017 -2.112 -7.604 1.00 44.42 N ATOM 1388 CA ALA A 91 6.318 -3.238 -6.701 1.00 12.33 C ATOM 1389 C ALA A 91 7.315 -4.211 -7.357 1.00 0.10 C ATOM 1390 O ALA A 91 8.084 -4.894 -6.673 1.00 73.13 O ATOM 1391 CB ALA A 91 5.011 -3.957 -6.320 1.00 43.22 C ATOM 0 H ALA A 91 5.060 -2.119 -7.957 1.00 44.42 H new ATOM 0 HA ALA A 91 6.783 -2.853 -5.793 1.00 12.33 H new ATOM 0 HB1 ALA A 91 5.235 -4.789 -5.653 1.00 43.22 H new ATOM 0 HB2 ALA A 91 4.344 -3.257 -5.816 1.00 43.22 H new ATOM 0 HB3 ALA A 91 4.527 -4.335 -7.221 1.00 43.22 H new ATOM 1397 N ALA A 92 7.283 -4.247 -8.700 1.00 44.44 N ATOM 1398 CA ALA A 92 8.177 -5.080 -9.520 1.00 0.22 C ATOM 1399 C ALA A 92 9.614 -4.535 -9.530 1.00 24.23 C ATOM 1400 O ALA A 92 10.581 -5.310 -9.578 1.00 22.24 O ATOM 1401 CB ALA A 92 7.630 -5.159 -10.952 1.00 12.21 C ATOM 0 H ALA A 92 6.629 -3.692 -9.252 1.00 44.44 H new ATOM 0 HA ALA A 92 8.210 -6.077 -9.081 1.00 0.22 H new ATOM 0 HB1 ALA A 92 8.291 -5.776 -11.561 1.00 12.21 H new ATOM 0 HB2 ALA A 92 6.634 -5.601 -10.937 1.00 12.21 H new ATOM 0 HB3 ALA A 92 7.576 -4.157 -11.377 1.00 12.21 H new ATOM 1407 N THR A 93 9.744 -3.191 -9.506 1.00 0.21 N ATOM 1408 CA THR A 93 11.053 -2.512 -9.614 1.00 51.10 C ATOM 1409 C THR A 93 11.726 -2.320 -8.236 1.00 21.53 C ATOM 1410 O THR A 93 12.879 -1.874 -8.173 1.00 35.52 O ATOM 1411 CB THR A 93 10.921 -1.132 -10.358 1.00 63.43 C ATOM 1412 OG1 THR A 93 12.213 -0.646 -10.782 1.00 62.22 O ATOM 1413 CG2 THR A 93 10.250 -0.054 -9.497 1.00 1.34 C ATOM 0 H THR A 93 8.954 -2.552 -9.412 1.00 0.21 H new ATOM 0 HA THR A 93 11.695 -3.164 -10.206 1.00 51.10 H new ATOM 0 HB THR A 93 10.288 -1.322 -11.225 1.00 63.43 H new ATOM 0 HG1 THR A 93 12.889 -0.891 -10.116 1.00 62.22 H new ATOM 0 HG21 THR A 93 10.186 0.876 -10.062 1.00 1.34 H new ATOM 0 HG22 THR A 93 9.247 -0.380 -9.221 1.00 1.34 H new ATOM 0 HG23 THR A 93 10.839 0.110 -8.595 1.00 1.34 H new ATOM 1421 N LEU A 94 11.009 -2.646 -7.138 1.00 22.25 N ATOM 1422 CA LEU A 94 11.560 -2.514 -5.772 1.00 5.30 C ATOM 1423 C LEU A 94 12.715 -3.501 -5.539 1.00 63.41 C ATOM 1424 O LEU A 94 12.557 -4.715 -5.682 1.00 51.23 O ATOM 1425 CB LEU A 94 10.465 -2.694 -4.683 1.00 35.43 C ATOM 1426 CG LEU A 94 9.376 -1.581 -4.623 1.00 1.41 C ATOM 1427 CD1 LEU A 94 8.450 -1.775 -3.411 1.00 10.34 C ATOM 1428 CD2 LEU A 94 10.005 -0.173 -4.630 1.00 72.11 C ATOM 0 H LEU A 94 10.053 -3.000 -7.171 1.00 22.25 H new ATOM 0 HA LEU A 94 11.950 -1.500 -5.686 1.00 5.30 H new ATOM 0 HB2 LEU A 94 9.970 -3.651 -4.847 1.00 35.43 H new ATOM 0 HB3 LEU A 94 10.953 -2.751 -3.710 1.00 35.43 H new ATOM 0 HG LEU A 94 8.767 -1.669 -5.523 1.00 1.41 H new ATOM 0 HD11 LEU A 94 7.701 -0.984 -3.395 1.00 10.34 H new ATOM 0 HD12 LEU A 94 7.954 -2.743 -3.483 1.00 10.34 H new ATOM 0 HD13 LEU A 94 9.038 -1.736 -2.494 1.00 10.34 H new ATOM 0 HD21 LEU A 94 9.216 0.578 -4.587 1.00 72.11 H new ATOM 0 HD22 LEU A 94 10.659 -0.062 -3.765 1.00 72.11 H new ATOM 0 HD23 LEU A 94 10.585 -0.038 -5.543 1.00 72.11 H new ATOM 1440 N ARG A 95 13.878 -2.944 -5.199 1.00 33.33 N ATOM 1441 CA ARG A 95 15.090 -3.703 -4.873 1.00 42.55 C ATOM 1442 C ARG A 95 15.185 -3.841 -3.345 1.00 0.13 C ATOM 1443 O ARG A 95 15.038 -2.845 -2.632 1.00 74.40 O ATOM 1444 CB ARG A 95 16.316 -2.944 -5.441 1.00 11.44 C ATOM 1445 CG ARG A 95 16.245 -2.694 -6.974 1.00 3.42 C ATOM 1446 CD ARG A 95 16.975 -1.407 -7.400 1.00 31.42 C ATOM 1447 NE ARG A 95 16.397 -0.205 -6.754 1.00 14.40 N ATOM 1448 CZ ARG A 95 15.368 0.522 -7.232 1.00 34.01 C ATOM 1449 NH1 ARG A 95 14.780 0.212 -8.385 1.00 45.31 N1+ ATOM 1450 NH2 ARG A 95 14.916 1.555 -6.538 1.00 30.53 N ATOM 0 H ARG A 95 14.008 -1.934 -5.141 1.00 33.33 H new ATOM 0 HA ARG A 95 15.061 -4.700 -5.313 1.00 42.55 H new ATOM 0 HB2 ARG A 95 16.407 -1.986 -4.930 1.00 11.44 H new ATOM 0 HB3 ARG A 95 17.219 -3.512 -5.216 1.00 11.44 H new ATOM 0 HG2 ARG A 95 16.681 -3.545 -7.497 1.00 3.42 H new ATOM 0 HG3 ARG A 95 15.201 -2.633 -7.280 1.00 3.42 H new ATOM 0 HD2 ARG A 95 18.031 -1.486 -7.141 1.00 31.42 H new ATOM 0 HD3 ARG A 95 16.919 -1.299 -8.483 1.00 31.42 H new ATOM 0 HE ARG A 95 16.813 0.098 -5.873 1.00 14.40 H new ATOM 0 HH11 ARG A 95 15.107 -0.589 -8.925 1.00 45.31 H new ATOM 0 HH12 ARG A 95 14.002 0.776 -8.729 1.00 45.31 H new ATOM 0 HH21 ARG A 95 15.346 1.798 -5.646 1.00 30.53 H new ATOM 0 HH22 ARG A 95 14.137 2.108 -6.896 1.00 30.53 H new ATOM 1464 N LYS A 96 15.400 -5.067 -2.844 1.00 73.11 N ATOM 1465 CA LYS A 96 15.529 -5.311 -1.401 1.00 72.24 C ATOM 1466 C LYS A 96 16.895 -4.816 -0.901 1.00 33.53 C ATOM 1467 O LYS A 96 17.944 -5.290 -1.355 1.00 35.13 O ATOM 1468 CB LYS A 96 15.313 -6.813 -1.059 1.00 3.24 C ATOM 1469 CG LYS A 96 13.859 -7.289 -1.276 1.00 43.30 C ATOM 1470 CD LYS A 96 13.580 -8.679 -0.657 1.00 3.25 C ATOM 1471 CE LYS A 96 12.084 -9.046 -0.686 1.00 62.43 C ATOM 1472 NZ LYS A 96 11.807 -10.317 0.039 1.00 22.24 N1+ ATOM 0 H LYS A 96 15.488 -5.905 -3.419 1.00 73.11 H new ATOM 0 HA LYS A 96 14.749 -4.749 -0.887 1.00 72.24 H new ATOM 0 HB2 LYS A 96 15.981 -7.417 -1.673 1.00 3.24 H new ATOM 0 HB3 LYS A 96 15.593 -6.985 -0.020 1.00 3.24 H new ATOM 0 HG2 LYS A 96 13.175 -6.560 -0.842 1.00 43.30 H new ATOM 0 HG3 LYS A 96 13.650 -7.325 -2.345 1.00 43.30 H new ATOM 0 HD2 LYS A 96 14.147 -9.436 -1.199 1.00 3.25 H new ATOM 0 HD3 LYS A 96 13.935 -8.692 0.374 1.00 3.25 H new ATOM 0 HE2 LYS A 96 11.504 -8.239 -0.238 1.00 62.43 H new ATOM 0 HE3 LYS A 96 11.754 -9.139 -1.721 1.00 62.43 H new ATOM 0 HZ1 LYS A 96 10.789 -10.527 -0.005 1.00 22.24 H new ATOM 0 HZ2 LYS A 96 12.340 -11.093 -0.404 1.00 22.24 H new ATOM 0 HZ3 LYS A 96 12.098 -10.220 1.033 1.00 22.24 H new ATOM 1486 N THR A 97 16.853 -3.832 0.005 1.00 64.33 N ATOM 1487 CA THR A 97 18.035 -3.249 0.634 1.00 24.42 C ATOM 1488 C THR A 97 18.643 -4.230 1.650 1.00 43.32 C ATOM 1489 O THR A 97 17.928 -4.803 2.485 1.00 4.33 O ATOM 1490 CB THR A 97 17.668 -1.903 1.343 1.00 24.15 C ATOM 1491 OG1 THR A 97 17.006 -1.047 0.406 1.00 55.25 O ATOM 1492 CG2 THR A 97 18.898 -1.169 1.905 1.00 60.14 C ATOM 0 H THR A 97 15.979 -3.414 0.324 1.00 64.33 H new ATOM 0 HA THR A 97 18.773 -3.048 -0.143 1.00 24.42 H new ATOM 0 HB THR A 97 17.020 -2.147 2.185 1.00 24.15 H new ATOM 0 HG1 THR A 97 16.771 -0.202 0.844 1.00 55.25 H new ATOM 0 HG21 THR A 97 18.581 -0.243 2.385 1.00 60.14 H new ATOM 0 HG22 THR A 97 19.398 -1.804 2.636 1.00 60.14 H new ATOM 0 HG23 THR A 97 19.587 -0.939 1.092 1.00 60.14 H new