USER MOD reduce.3.24.130724 H: found=0, std=0, add=567, rem=0, adj=14 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= -0.199 K(o=-2,f=-2.7) USER MOD Set 1.2: A 84 HIS : no HD1:sc= -1.79! C(o=-2!,f=-5.4!) USER MOD Set 1.3: A 93 THR OG1 : rot -40:sc= 0.00238 USER MOD Set 2.1: A 47 THR OG1 : rot 180:sc= 0.473 USER MOD Set 2.2: A 50 THR OG1 : rot 74:sc= 0.688 USER MOD Set 3.1: A 38 GLN :FLIP amide:sc= 0.189 F(o=-0.85,f=0.22) USER MOD Set 3.2: A 45 ASN :FLIP amide:sc= 0.0334 X(o=-0.23,f=0.22) USER MOD Single : A 26 GLN : amide:sc= 0.0975 X(o=0.098,f=0) USER MOD Single : A 31 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0384) USER MOD Single : A 32 GLN : amide:sc= -0.452 X(o=-0.45,f=-0.33) USER MOD Single : A 39 GLN : amide:sc= -0.101 X(o=-0.1,f=-0.22) USER MOD Single : A 42 SER OG : rot -2:sc= 0.0103 USER MOD Single : A 43 THR OG1 : rot 97:sc= -2.4 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 GLN : amide:sc= -0.024 X(o=-0.024,f=-0.0085) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 69:sc= 0.887 USER MOD Single : A 66 THR OG1 : rot 180:sc= -0.186 USER MOD Single : A 68 GLN : amide:sc= -0.0217 X(o=-0.022,f=-0.15) USER MOD Single : A 70 HIS : no HD1:sc= -0.398 K(o=-0.4,f=-5.5!) USER MOD Single : A 71 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 GLN : amide:sc= -0.167 X(o=-0.17,f=-0.25) USER MOD Single : A 79 SER OG : rot 180:sc= 0.00594 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 -6.110 -6.534 -8.685 1.00 70.13 N ATOM 354 CA LEU A 24 -5.925 -6.527 -7.222 1.00 15.42 C ATOM 355 C LEU A 24 -4.484 -6.962 -6.856 1.00 54.23 C ATOM 356 O LEU A 24 -3.903 -7.791 -7.564 1.00 53.50 O ATOM 357 CB LEU A 24 -6.992 -7.439 -6.539 1.00 23.13 C ATOM 358 CG LEU A 24 -8.437 -6.842 -6.429 1.00 54.24 C ATOM 359 CD1 LEU A 24 -9.067 -6.573 -7.817 1.00 23.24 C ATOM 360 CD2 LEU A 24 -9.345 -7.732 -5.539 1.00 25.41 C ATOM 0 HA LEU A 24 -6.066 -5.512 -6.851 1.00 15.42 H new ATOM 0 HB2 LEU A 24 -7.049 -8.376 -7.093 1.00 23.13 H new ATOM 0 HB3 LEU A 24 -6.644 -7.683 -5.535 1.00 23.13 H new ATOM 0 HG LEU A 24 -8.350 -5.872 -5.940 1.00 54.24 H new ATOM 0 HD11 LEU A 24 -10.068 -6.160 -7.689 1.00 23.24 H new ATOM 0 HD12 LEU A 24 -8.449 -5.862 -8.366 1.00 23.24 H new ATOM 0 HD13 LEU A 24 -9.129 -7.507 -8.376 1.00 23.24 H new ATOM 0 HD21 LEU A 24 -10.341 -7.293 -5.481 1.00 25.41 H new ATOM 0 HD22 LEU A 24 -9.413 -8.730 -5.972 1.00 25.41 H new ATOM 0 HD23 LEU A 24 -8.920 -7.799 -4.538 1.00 25.41 H new ATOM 372 N PRO A 25 -3.865 -6.373 -5.773 1.00 3.20 N ATOM 373 CA PRO A 25 -2.463 -6.689 -5.390 1.00 15.23 C ATOM 374 C PRO A 25 -2.297 -8.191 -5.064 1.00 10.44 C ATOM 375 O PRO A 25 -2.912 -8.700 -4.124 1.00 65.24 O ATOM 376 CB PRO A 25 -2.218 -5.787 -4.142 1.00 54.21 C ATOM 377 CG PRO A 25 -3.252 -4.700 -4.250 1.00 73.12 C ATOM 378 CD PRO A 25 -4.465 -5.365 -4.861 1.00 44.30 C ATOM 0 HA PRO A 25 -1.745 -6.498 -6.188 1.00 15.23 H new ATOM 0 HB2 PRO A 25 -2.332 -6.352 -3.217 1.00 54.21 H new ATOM 0 HB3 PRO A 25 -1.209 -5.375 -4.142 1.00 54.21 H new ATOM 0 HG2 PRO A 25 -3.485 -4.279 -3.272 1.00 73.12 H new ATOM 0 HG3 PRO A 25 -2.897 -3.879 -4.874 1.00 73.12 H new ATOM 0 HD2 PRO A 25 -5.096 -5.830 -4.103 1.00 44.30 H new ATOM 0 HD3 PRO A 25 -5.088 -4.652 -5.401 1.00 44.30 H new ATOM 386 N GLN A 26 -1.457 -8.877 -5.853 1.00 23.25 N ATOM 387 CA GLN A 26 -1.287 -10.342 -5.791 1.00 65.11 C ATOM 388 C GLN A 26 0.210 -10.662 -5.739 1.00 1.14 C ATOM 389 O GLN A 26 0.845 -10.897 -6.772 1.00 24.32 O ATOM 390 CB GLN A 26 -1.963 -11.029 -7.020 1.00 40.32 C ATOM 391 CG GLN A 26 -3.495 -10.882 -7.077 1.00 4.01 C ATOM 392 CD GLN A 26 -4.097 -11.297 -8.421 1.00 1.43 C ATOM 393 OE1 GLN A 26 -4.432 -12.462 -8.632 1.00 43.54 O ATOM 394 NE2 GLN A 26 -4.248 -10.338 -9.333 1.00 74.32 N ATOM 0 H GLN A 26 -0.871 -8.430 -6.558 1.00 23.25 H new ATOM 0 HA GLN A 26 -1.771 -10.730 -4.895 1.00 65.11 H new ATOM 0 HB2 GLN A 26 -1.537 -10.611 -7.932 1.00 40.32 H new ATOM 0 HB3 GLN A 26 -1.714 -12.090 -7.009 1.00 40.32 H new ATOM 0 HG2 GLN A 26 -3.940 -11.486 -6.286 1.00 4.01 H new ATOM 0 HG3 GLN A 26 -3.761 -9.845 -6.873 1.00 4.01 H new ATOM 0 HE21 GLN A 26 -3.958 -9.383 -9.122 1.00 74.32 H new ATOM 0 HE22 GLN A 26 -4.653 -10.559 -10.243 1.00 74.32 H new ATOM 403 N GLY A 27 0.756 -10.622 -4.527 1.00 31.41 N ATOM 404 CA GLY A 27 2.185 -10.806 -4.281 1.00 21.34 C ATOM 405 C GLY A 27 2.546 -10.227 -2.934 1.00 51.41 C ATOM 406 O GLY A 27 1.847 -9.330 -2.451 1.00 3.13 O ATOM 0 H GLY A 27 0.214 -10.459 -3.678 1.00 31.41 H new ATOM 0 HA2 GLY A 27 2.436 -11.866 -4.311 1.00 21.34 H new ATOM 0 HA3 GLY A 27 2.765 -10.319 -5.065 1.00 21.34 H new ATOM 410 N ASP A 28 3.633 -10.732 -2.333 1.00 13.12 N ATOM 411 CA ASP A 28 4.082 -10.322 -0.985 1.00 41.31 C ATOM 412 C ASP A 28 4.368 -8.811 -0.926 1.00 24.25 C ATOM 413 O ASP A 28 3.951 -8.122 0.015 1.00 13.01 O ATOM 414 CB ASP A 28 5.350 -11.123 -0.593 1.00 22.33 C ATOM 415 CG ASP A 28 5.912 -10.742 0.790 1.00 52.42 C ATOM 416 OD1 ASP A 28 6.810 -9.878 0.866 1.00 1.20 O ATOM 417 OD2 ASP A 28 5.468 -11.316 1.804 1.00 45.23 O1- ATOM 0 H ASP A 28 4.230 -11.438 -2.765 1.00 13.12 H new ATOM 0 HA ASP A 28 3.282 -10.537 -0.276 1.00 41.31 H new ATOM 0 HB2 ASP A 28 5.115 -12.187 -0.601 1.00 22.33 H new ATOM 0 HB3 ASP A 28 6.120 -10.961 -1.347 1.00 22.33 H new ATOM 422 N ILE A 29 5.080 -8.317 -1.951 1.00 45.12 N ATOM 423 CA ILE A 29 5.506 -6.914 -2.022 1.00 72.23 C ATOM 424 C ILE A 29 4.304 -6.014 -2.360 1.00 33.44 C ATOM 425 O ILE A 29 4.135 -4.974 -1.744 1.00 40.41 O ATOM 426 CB ILE A 29 6.671 -6.697 -3.059 1.00 73.14 C ATOM 427 CG1 ILE A 29 7.822 -7.728 -2.831 1.00 61.55 C ATOM 428 CG2 ILE A 29 7.220 -5.251 -2.985 1.00 44.52 C ATOM 429 CD1 ILE A 29 8.472 -7.686 -1.448 1.00 22.02 C ATOM 0 H ILE A 29 5.375 -8.878 -2.750 1.00 45.12 H new ATOM 0 HA ILE A 29 5.897 -6.639 -1.043 1.00 72.23 H new ATOM 0 HB ILE A 29 6.260 -6.856 -4.056 1.00 73.14 H new ATOM 0 HG12 ILE A 29 7.428 -8.730 -2.999 1.00 61.55 H new ATOM 0 HG13 ILE A 29 8.593 -7.559 -3.582 1.00 61.55 H new ATOM 0 HG21 ILE A 29 8.023 -5.129 -3.712 1.00 44.52 H new ATOM 0 HG22 ILE A 29 6.419 -4.546 -3.208 1.00 44.52 H new ATOM 0 HG23 ILE A 29 7.605 -5.059 -1.983 1.00 44.52 H new ATOM 0 HD11 ILE A 29 9.258 -8.439 -1.392 1.00 22.02 H new ATOM 0 HD12 ILE A 29 8.903 -6.699 -1.278 1.00 22.02 H new ATOM 0 HD13 ILE A 29 7.720 -7.889 -0.686 1.00 22.02 H new ATOM 441 N GLU A 30 3.455 -6.447 -3.310 1.00 34.21 N ATOM 442 CA GLU A 30 2.243 -5.696 -3.711 1.00 13.43 C ATOM 443 C GLU A 30 1.275 -5.515 -2.521 1.00 61.33 C ATOM 444 O GLU A 30 0.632 -4.483 -2.392 1.00 22.24 O ATOM 445 CB GLU A 30 1.510 -6.405 -4.883 1.00 74.55 C ATOM 446 CG GLU A 30 2.266 -6.422 -6.230 1.00 75.30 C ATOM 447 CD GLU A 30 3.405 -7.454 -6.314 1.00 21.25 C ATOM 448 OE1 GLU A 30 3.170 -8.567 -6.833 1.00 53.31 O ATOM 449 OE2 GLU A 30 4.530 -7.165 -5.860 1.00 11.23 O1- ATOM 0 H GLU A 30 3.585 -7.321 -3.820 1.00 34.21 H new ATOM 0 HA GLU A 30 2.569 -4.711 -4.045 1.00 13.43 H new ATOM 0 HB2 GLU A 30 1.304 -7.434 -4.589 1.00 74.55 H new ATOM 0 HB3 GLU A 30 0.547 -5.918 -5.034 1.00 74.55 H new ATOM 0 HG2 GLU A 30 1.553 -6.622 -7.029 1.00 75.30 H new ATOM 0 HG3 GLU A 30 2.679 -5.430 -6.412 1.00 75.30 H new ATOM 456 N LYS A 31 1.216 -6.550 -1.674 1.00 42.42 N ATOM 457 CA LYS A 31 0.430 -6.574 -0.424 1.00 20.43 C ATOM 458 C LYS A 31 0.984 -5.537 0.571 1.00 72.31 C ATOM 459 O LYS A 31 0.229 -4.766 1.182 1.00 64.23 O ATOM 460 CB LYS A 31 0.473 -8.038 0.136 1.00 51.54 C ATOM 461 CG LYS A 31 -0.051 -8.295 1.580 1.00 73.43 C ATOM 462 CD LYS A 31 1.059 -8.188 2.660 1.00 15.44 C ATOM 463 CE LYS A 31 0.587 -8.642 4.049 1.00 1.21 C ATOM 464 NZ LYS A 31 -0.611 -7.894 4.500 1.00 24.03 N1+ ATOM 0 H LYS A 31 1.725 -7.418 -1.839 1.00 42.42 H new ATOM 0 HA LYS A 31 -0.609 -6.298 -0.601 1.00 20.43 H new ATOM 0 HB2 LYS A 31 -0.100 -8.670 -0.542 1.00 51.54 H new ATOM 0 HB3 LYS A 31 1.507 -8.380 0.092 1.00 51.54 H new ATOM 0 HG2 LYS A 31 -0.840 -7.578 1.807 1.00 73.43 H new ATOM 0 HG3 LYS A 31 -0.499 -9.287 1.626 1.00 73.43 H new ATOM 0 HD2 LYS A 31 1.914 -8.793 2.357 1.00 15.44 H new ATOM 0 HD3 LYS A 31 1.404 -7.156 2.718 1.00 15.44 H new ATOM 0 HE2 LYS A 31 0.361 -9.708 4.025 1.00 1.21 H new ATOM 0 HE3 LYS A 31 1.393 -8.504 4.769 1.00 1.21 H new ATOM 0 HZ1 LYS A 31 -0.836 -8.158 5.480 1.00 24.03 H new ATOM 0 HZ2 LYS A 31 -0.421 -6.873 4.451 1.00 24.03 H new ATOM 0 HZ3 LYS A 31 -1.417 -8.126 3.885 1.00 24.03 H new ATOM 478 N GLN A 32 2.320 -5.526 0.689 1.00 51.34 N ATOM 479 CA GLN A 32 3.063 -4.644 1.602 1.00 62.33 C ATOM 480 C GLN A 32 2.901 -3.158 1.194 1.00 21.14 C ATOM 481 O GLN A 32 2.667 -2.290 2.040 1.00 14.51 O ATOM 482 CB GLN A 32 4.557 -5.065 1.592 1.00 61.30 C ATOM 483 CG GLN A 32 5.445 -4.329 2.608 1.00 31.30 C ATOM 484 CD GLN A 32 6.923 -4.735 2.528 1.00 61.40 C ATOM 485 OE1 GLN A 32 7.444 -5.054 1.457 1.00 73.41 O ATOM 486 NE2 GLN A 32 7.597 -4.765 3.664 1.00 35.14 N ATOM 0 H GLN A 32 2.925 -6.140 0.144 1.00 51.34 H new ATOM 0 HA GLN A 32 2.663 -4.744 2.611 1.00 62.33 H new ATOM 0 HB2 GLN A 32 4.619 -6.136 1.786 1.00 61.30 H new ATOM 0 HB3 GLN A 32 4.959 -4.899 0.593 1.00 61.30 H new ATOM 0 HG2 GLN A 32 5.361 -3.255 2.443 1.00 31.30 H new ATOM 0 HG3 GLN A 32 5.075 -4.527 3.614 1.00 31.30 H new ATOM 0 HE21 GLN A 32 7.140 -4.496 4.535 1.00 35.14 H new ATOM 0 HE22 GLN A 32 8.574 -5.058 3.670 1.00 35.14 H new ATOM 495 N VAL A 33 2.990 -2.907 -0.121 1.00 55.22 N ATOM 496 CA VAL A 33 2.916 -1.561 -0.714 1.00 63.40 C ATOM 497 C VAL A 33 1.450 -1.060 -0.733 1.00 62.45 C ATOM 498 O VAL A 33 1.198 0.134 -0.572 1.00 21.44 O ATOM 499 CB VAL A 33 3.546 -1.571 -2.165 1.00 20.12 C ATOM 500 CG1 VAL A 33 3.430 -0.210 -2.883 1.00 14.22 C ATOM 501 CG2 VAL A 33 5.024 -2.027 -2.122 1.00 32.25 C ATOM 0 H VAL A 33 3.117 -3.645 -0.814 1.00 55.22 H new ATOM 0 HA VAL A 33 3.494 -0.868 -0.102 1.00 63.40 H new ATOM 0 HB VAL A 33 2.964 -2.288 -2.744 1.00 20.12 H new ATOM 0 HG11 VAL A 33 3.880 -0.281 -3.873 1.00 14.22 H new ATOM 0 HG12 VAL A 33 2.379 0.061 -2.981 1.00 14.22 H new ATOM 0 HG13 VAL A 33 3.949 0.553 -2.303 1.00 14.22 H new ATOM 0 HG21 VAL A 33 5.435 -2.026 -3.132 1.00 32.25 H new ATOM 0 HG22 VAL A 33 5.598 -1.344 -1.496 1.00 32.25 H new ATOM 0 HG23 VAL A 33 5.082 -3.034 -1.708 1.00 32.25 H new ATOM 511 N ALA A 34 0.487 -2.001 -0.873 1.00 42.41 N ATOM 512 CA ALA A 34 -0.958 -1.679 -0.925 1.00 41.32 C ATOM 513 C ALA A 34 -1.440 -1.028 0.380 1.00 23.24 C ATOM 514 O ALA A 34 -2.062 0.040 0.355 1.00 71.30 O ATOM 515 CB ALA A 34 -1.785 -2.937 -1.227 1.00 32.45 C ATOM 0 H ALA A 34 0.688 -2.998 -0.953 1.00 42.41 H new ATOM 0 HA ALA A 34 -1.102 -0.960 -1.732 1.00 41.32 H new ATOM 0 HB1 ALA A 34 -2.843 -2.677 -1.261 1.00 32.45 H new ATOM 0 HB2 ALA A 34 -1.482 -3.349 -2.189 1.00 32.45 H new ATOM 0 HB3 ALA A 34 -1.618 -3.678 -0.446 1.00 32.45 H new ATOM 521 N ALA A 35 -1.110 -1.672 1.516 1.00 65.11 N ATOM 522 CA ALA A 35 -1.501 -1.191 2.860 1.00 53.42 C ATOM 523 C ALA A 35 -0.929 0.206 3.156 1.00 23.11 C ATOM 524 O ALA A 35 -1.527 0.990 3.905 1.00 22.43 O ATOM 525 CB ALA A 35 -1.054 -2.194 3.930 1.00 13.22 C ATOM 0 H ALA A 35 -0.568 -2.536 1.531 1.00 65.11 H new ATOM 0 HA ALA A 35 -2.588 -1.108 2.881 1.00 53.42 H new ATOM 0 HB1 ALA A 35 -1.347 -1.830 4.915 1.00 13.22 H new ATOM 0 HB2 ALA A 35 -1.526 -3.159 3.744 1.00 13.22 H new ATOM 0 HB3 ALA A 35 0.029 -2.307 3.892 1.00 13.22 H new ATOM 531 N LEU A 36 0.235 0.502 2.549 1.00 15.54 N ATOM 532 CA LEU A 36 0.873 1.821 2.638 1.00 31.03 C ATOM 533 C LEU A 36 0.052 2.867 1.852 1.00 71.02 C ATOM 534 O LEU A 36 -0.379 3.855 2.424 1.00 43.20 O ATOM 535 CB LEU A 36 2.340 1.745 2.121 1.00 61.34 C ATOM 536 CG LEU A 36 3.295 0.802 2.921 1.00 63.04 C ATOM 537 CD1 LEU A 36 4.693 0.736 2.266 1.00 33.13 C ATOM 538 CD2 LEU A 36 3.383 1.217 4.407 1.00 1.31 C ATOM 0 H LEU A 36 0.756 -0.168 1.984 1.00 15.54 H new ATOM 0 HA LEU A 36 0.901 2.134 3.682 1.00 31.03 H new ATOM 0 HB2 LEU A 36 2.322 1.416 1.082 1.00 61.34 H new ATOM 0 HB3 LEU A 36 2.761 2.750 2.130 1.00 61.34 H new ATOM 0 HG LEU A 36 2.871 -0.202 2.890 1.00 63.04 H new ATOM 0 HD11 LEU A 36 5.335 0.072 2.845 1.00 33.13 H new ATOM 0 HD12 LEU A 36 4.601 0.355 1.249 1.00 33.13 H new ATOM 0 HD13 LEU A 36 5.131 1.734 2.241 1.00 33.13 H new ATOM 0 HD21 LEU A 36 4.055 0.540 4.935 1.00 1.31 H new ATOM 0 HD22 LEU A 36 3.764 2.236 4.478 1.00 1.31 H new ATOM 0 HD23 LEU A 36 2.392 1.168 4.858 1.00 1.31 H new ATOM 550 N TRP A 37 -0.220 2.590 0.560 1.00 54.24 N ATOM 551 CA TRP A 37 -0.970 3.519 -0.335 1.00 63.41 C ATOM 552 C TRP A 37 -2.384 3.843 0.210 1.00 52.10 C ATOM 553 O TRP A 37 -2.881 4.952 0.029 1.00 22.01 O ATOM 554 CB TRP A 37 -1.084 2.936 -1.774 1.00 51.25 C ATOM 555 CG TRP A 37 0.192 2.936 -2.590 1.00 1.21 C ATOM 556 CD1 TRP A 37 1.469 2.799 -2.139 1.00 55.02 C ATOM 557 CD2 TRP A 37 0.294 3.056 -4.017 1.00 50.52 C ATOM 558 NE1 TRP A 37 2.350 2.844 -3.185 1.00 24.54 N ATOM 559 CE2 TRP A 37 1.658 2.997 -4.347 1.00 12.12 C ATOM 560 CE3 TRP A 37 -0.634 3.220 -5.046 1.00 72.34 C ATOM 561 CZ2 TRP A 37 2.123 3.077 -5.656 1.00 41.23 C ATOM 562 CZ3 TRP A 37 -0.176 3.301 -6.348 1.00 70.12 C ATOM 563 CH2 TRP A 37 1.192 3.235 -6.642 1.00 52.25 C ATOM 0 H TRP A 37 0.068 1.725 0.103 1.00 54.24 H new ATOM 0 HA TRP A 37 -0.401 4.448 -0.367 1.00 63.41 H new ATOM 0 HB2 TRP A 37 -1.447 1.911 -1.702 1.00 51.25 H new ATOM 0 HB3 TRP A 37 -1.840 3.504 -2.317 1.00 51.25 H new ATOM 0 HD1 TRP A 37 1.747 2.673 -1.103 1.00 55.02 H new ATOM 0 HE1 TRP A 37 3.365 2.774 -3.106 1.00 24.54 H new ATOM 0 HE3 TRP A 37 -1.690 3.282 -4.829 1.00 72.34 H new ATOM 0 HZ2 TRP A 37 3.177 3.017 -5.883 1.00 41.23 H new ATOM 0 HZ3 TRP A 37 -0.886 3.417 -7.153 1.00 70.12 H new ATOM 0 HH2 TRP A 37 1.517 3.311 -7.669 1.00 52.25 H new ATOM 574 N GLN A 38 -3.006 2.863 0.888 1.00 2.33 N ATOM 575 CA GLN A 38 -4.372 3.007 1.444 1.00 0.45 C ATOM 576 C GLN A 38 -4.432 3.991 2.620 1.00 42.50 C ATOM 577 O GLN A 38 -5.463 4.628 2.837 1.00 54.34 O ATOM 578 CB GLN A 38 -4.947 1.620 1.848 1.00 34.22 C ATOM 579 CG GLN A 38 -5.238 0.728 0.632 1.00 0.11 C ATOM 580 CD GLN A 38 -5.706 -0.692 0.953 1.00 4.21 C ATOM 581 OE1 GLN A 38 -5.377 -1.638 0.075 1.00 30.10 O flip ATOM 582 NE2 GLN A 38 -6.348 -0.940 1.969 1.00 60.33 N flip ATOM 0 H GLN A 38 -2.583 1.952 1.068 1.00 2.33 H new ATOM 0 HA GLN A 38 -4.994 3.429 0.655 1.00 0.45 H new ATOM 0 HB2 GLN A 38 -4.239 1.114 2.505 1.00 34.22 H new ATOM 0 HB3 GLN A 38 -5.865 1.763 2.418 1.00 34.22 H new ATOM 0 HG2 GLN A 38 -5.999 1.213 0.021 1.00 0.11 H new ATOM 0 HG3 GLN A 38 -4.335 0.666 0.025 1.00 0.11 H new ATOM 0 HE21 GLN A 38 -6.582 -0.190 2.620 1.00 60.33 H new ATOM 0 HE22 GLN A 38 -6.647 -1.896 2.163 1.00 60.33 H new ATOM 591 N GLN A 39 -3.342 4.081 3.392 1.00 42.33 N ATOM 592 CA GLN A 39 -3.253 4.984 4.558 1.00 41.25 C ATOM 593 C GLN A 39 -2.636 6.339 4.165 1.00 20.24 C ATOM 594 O GLN A 39 -3.211 7.391 4.463 1.00 61.30 O ATOM 595 CB GLN A 39 -2.470 4.290 5.702 1.00 0.45 C ATOM 596 CG GLN A 39 -3.111 2.945 6.119 1.00 74.12 C ATOM 597 CD GLN A 39 -4.593 3.066 6.540 1.00 64.34 C ATOM 598 OE1 GLN A 39 -5.009 4.045 7.155 1.00 21.00 O ATOM 599 NE2 GLN A 39 -5.416 2.098 6.161 1.00 41.43 N ATOM 0 H GLN A 39 -2.496 3.534 3.231 1.00 42.33 H new ATOM 0 HA GLN A 39 -4.258 5.197 4.922 1.00 41.25 H new ATOM 0 HB2 GLN A 39 -1.442 4.117 5.383 1.00 0.45 H new ATOM 0 HB3 GLN A 39 -2.428 4.954 6.566 1.00 0.45 H new ATOM 0 HG2 GLN A 39 -3.035 2.244 5.288 1.00 74.12 H new ATOM 0 HG3 GLN A 39 -2.541 2.522 6.946 1.00 74.12 H new ATOM 0 HE21 GLN A 39 -5.055 1.292 5.651 1.00 41.43 H new ATOM 0 HE22 GLN A 39 -6.410 2.159 6.379 1.00 41.43 H new ATOM 608 N LEU A 40 -1.481 6.287 3.474 1.00 3.11 N ATOM 609 CA LEU A 40 -0.737 7.478 2.995 1.00 53.24 C ATOM 610 C LEU A 40 -1.602 8.394 2.088 1.00 52.00 C ATOM 611 O LEU A 40 -1.460 9.623 2.136 1.00 33.43 O ATOM 612 CB LEU A 40 0.563 7.030 2.246 1.00 74.24 C ATOM 613 CG LEU A 40 1.824 6.718 3.128 1.00 21.41 C ATOM 614 CD1 LEU A 40 2.362 7.997 3.808 1.00 42.35 C ATOM 615 CD2 LEU A 40 1.575 5.597 4.170 1.00 42.14 C ATOM 0 H LEU A 40 -1.029 5.407 3.227 1.00 3.11 H new ATOM 0 HA LEU A 40 -0.467 8.068 3.871 1.00 53.24 H new ATOM 0 HB2 LEU A 40 0.328 6.139 1.664 1.00 74.24 H new ATOM 0 HB3 LEU A 40 0.832 7.813 1.536 1.00 74.24 H new ATOM 0 HG LEU A 40 2.587 6.342 2.446 1.00 21.41 H new ATOM 0 HD11 LEU A 40 3.235 7.748 4.412 1.00 42.35 H new ATOM 0 HD12 LEU A 40 2.643 8.724 3.046 1.00 42.35 H new ATOM 0 HD13 LEU A 40 1.588 8.422 4.447 1.00 42.35 H new ATOM 0 HD21 LEU A 40 2.484 5.429 4.748 1.00 42.14 H new ATOM 0 HD22 LEU A 40 0.769 5.896 4.840 1.00 42.14 H new ATOM 0 HD23 LEU A 40 1.297 4.677 3.655 1.00 42.14 H new ATOM 627 N LEU A 41 -2.486 7.791 1.268 1.00 35.22 N ATOM 628 CA LEU A 41 -3.400 8.549 0.370 1.00 70.23 C ATOM 629 C LEU A 41 -4.812 8.659 0.970 1.00 33.32 C ATOM 630 O LEU A 41 -5.617 9.468 0.500 1.00 54.24 O ATOM 631 CB LEU A 41 -3.481 7.880 -1.029 1.00 41.42 C ATOM 632 CG LEU A 41 -2.130 7.685 -1.769 1.00 74.03 C ATOM 633 CD1 LEU A 41 -2.314 6.932 -3.103 1.00 24.14 C ATOM 634 CD2 LEU A 41 -1.412 9.038 -1.961 1.00 12.04 C ATOM 0 H LEU A 41 -2.591 6.778 1.204 1.00 35.22 H new ATOM 0 HA LEU A 41 -2.988 9.553 0.263 1.00 70.23 H new ATOM 0 HB2 LEU A 41 -3.955 6.905 -0.917 1.00 41.42 H new ATOM 0 HB3 LEU A 41 -4.135 8.482 -1.660 1.00 41.42 H new ATOM 0 HG LEU A 41 -1.492 7.059 -1.145 1.00 74.03 H new ATOM 0 HD11 LEU A 41 -1.347 6.815 -3.591 1.00 24.14 H new ATOM 0 HD12 LEU A 41 -2.744 5.949 -2.910 1.00 24.14 H new ATOM 0 HD13 LEU A 41 -2.982 7.499 -3.752 1.00 24.14 H new ATOM 0 HD21 LEU A 41 -0.468 8.878 -2.481 1.00 12.04 H new ATOM 0 HD22 LEU A 41 -2.043 9.704 -2.550 1.00 12.04 H new ATOM 0 HD23 LEU A 41 -1.218 9.488 -0.988 1.00 12.04 H new ATOM 646 N SER A 42 -5.086 7.832 2.002 1.00 20.12 N ATOM 647 CA SER A 42 -6.403 7.743 2.669 1.00 20.24 C ATOM 648 C SER A 42 -7.490 7.258 1.686 1.00 22.53 C ATOM 649 O SER A 42 -8.531 7.910 1.499 1.00 31.52 O ATOM 650 CB SER A 42 -6.788 9.083 3.356 1.00 50.24 C ATOM 651 OG SER A 42 -5.789 9.482 4.279 1.00 21.51 O ATOM 0 H SER A 42 -4.391 7.200 2.400 1.00 20.12 H new ATOM 0 HA SER A 42 -6.328 6.997 3.461 1.00 20.24 H new ATOM 0 HB2 SER A 42 -6.922 9.858 2.601 1.00 50.24 H new ATOM 0 HB3 SER A 42 -7.742 8.971 3.872 1.00 50.24 H new ATOM 0 HG SER A 42 -5.080 8.806 4.306 1.00 21.51 H new ATOM 657 N THR A 43 -7.214 6.107 1.054 1.00 74.42 N ATOM 658 CA THR A 43 -8.134 5.459 0.097 1.00 15.14 C ATOM 659 C THR A 43 -8.864 4.291 0.786 1.00 0.14 C ATOM 660 O THR A 43 -8.391 3.777 1.811 1.00 71.40 O ATOM 661 CB THR A 43 -7.357 4.905 -1.155 1.00 13.14 C ATOM 662 OG1 THR A 43 -6.560 3.773 -0.786 1.00 63.00 O ATOM 663 CG2 THR A 43 -6.430 5.959 -1.792 1.00 3.04 C ATOM 0 H THR A 43 -6.343 5.594 1.191 1.00 74.42 H new ATOM 0 HA THR A 43 -8.851 6.209 -0.238 1.00 15.14 H new ATOM 0 HB THR A 43 -8.116 4.624 -1.886 1.00 13.14 H new ATOM 0 HG1 THR A 43 -7.046 2.948 -0.996 1.00 63.00 H new ATOM 0 HG21 THR A 43 -5.919 5.523 -2.651 1.00 3.04 H new ATOM 0 HG22 THR A 43 -7.022 6.815 -2.118 1.00 3.04 H new ATOM 0 HG23 THR A 43 -5.693 6.286 -1.059 1.00 3.04 H new ATOM 671 N GLY A 44 -9.998 3.868 0.201 1.00 53.13 N ATOM 672 CA GLY A 44 -10.687 2.654 0.643 1.00 64.52 C ATOM 673 C GLY A 44 -9.856 1.408 0.353 1.00 21.32 C ATOM 674 O GLY A 44 -9.527 0.642 1.263 1.00 0.01 O ATOM 0 H GLY A 44 -10.451 4.350 -0.575 1.00 53.13 H new ATOM 0 HA2 GLY A 44 -10.890 2.717 1.712 1.00 64.52 H new ATOM 0 HA3 GLY A 44 -11.651 2.576 0.139 1.00 64.52 H new ATOM 678 N ASN A 45 -9.495 1.242 -0.930 1.00 43.32 N ATOM 679 CA ASN A 45 -8.626 0.150 -1.399 1.00 33.54 C ATOM 680 C ASN A 45 -7.855 0.611 -2.649 1.00 32.40 C ATOM 681 O ASN A 45 -8.382 1.369 -3.469 1.00 42.11 O ATOM 682 CB ASN A 45 -9.456 -1.126 -1.730 1.00 62.20 C ATOM 683 CG ASN A 45 -8.586 -2.339 -2.137 1.00 2.21 C ATOM 684 OD1 ASN A 45 -9.069 -3.155 -3.057 1.00 4.40 O flip ATOM 685 ND2 ASN A 45 -7.478 -2.525 -1.633 1.00 11.40 N flip ATOM 0 H ASN A 45 -9.800 1.866 -1.676 1.00 43.32 H new ATOM 0 HA ASN A 45 -7.925 -0.100 -0.603 1.00 33.54 H new ATOM 0 HB2 ASN A 45 -10.057 -1.395 -0.861 1.00 62.20 H new ATOM 0 HB3 ASN A 45 -10.150 -0.899 -2.539 1.00 62.20 H new ATOM 0 HD21 ASN A 45 -7.126 -1.882 -0.924 1.00 11.40 H new ATOM 0 HD22 ASN A 45 -6.913 -3.322 -1.924 1.00 11.40 H new ATOM 692 N VAL A 46 -6.611 0.132 -2.780 1.00 23.21 N ATOM 693 CA VAL A 46 -5.754 0.388 -3.954 1.00 42.32 C ATOM 694 C VAL A 46 -5.434 -0.943 -4.666 1.00 61.44 C ATOM 695 O VAL A 46 -5.326 -2.002 -4.029 1.00 22.00 O ATOM 696 CB VAL A 46 -4.416 1.122 -3.563 1.00 5.41 C ATOM 697 CG1 VAL A 46 -4.679 2.561 -3.066 1.00 5.20 C ATOM 698 CG2 VAL A 46 -3.628 0.310 -2.519 1.00 21.14 C ATOM 0 H VAL A 46 -6.164 -0.449 -2.071 1.00 23.21 H new ATOM 0 HA VAL A 46 -6.304 1.047 -4.626 1.00 42.32 H new ATOM 0 HB VAL A 46 -3.807 1.196 -4.464 1.00 5.41 H new ATOM 0 HG11 VAL A 46 -3.732 3.035 -2.806 1.00 5.20 H new ATOM 0 HG12 VAL A 46 -5.167 3.134 -3.854 1.00 5.20 H new ATOM 0 HG13 VAL A 46 -5.323 2.530 -2.187 1.00 5.20 H new ATOM 0 HG21 VAL A 46 -2.709 0.838 -2.266 1.00 21.14 H new ATOM 0 HG22 VAL A 46 -4.234 0.186 -1.622 1.00 21.14 H new ATOM 0 HG23 VAL A 46 -3.383 -0.669 -2.929 1.00 21.14 H new ATOM 708 N THR A 47 -5.311 -0.858 -5.989 1.00 73.01 N ATOM 709 CA THR A 47 -5.007 -1.978 -6.891 1.00 43.44 C ATOM 710 C THR A 47 -3.821 -1.595 -7.795 1.00 65.32 C ATOM 711 O THR A 47 -3.171 -0.573 -7.552 1.00 75.51 O ATOM 712 CB THR A 47 -6.287 -2.326 -7.720 1.00 32.54 C ATOM 713 OG1 THR A 47 -6.826 -1.128 -8.313 1.00 12.41 O ATOM 714 CG2 THR A 47 -7.365 -3.004 -6.854 1.00 33.43 C ATOM 0 H THR A 47 -5.424 0.026 -6.486 1.00 73.01 H new ATOM 0 HA THR A 47 -4.720 -2.864 -6.325 1.00 43.44 H new ATOM 0 HB THR A 47 -5.994 -3.029 -8.500 1.00 32.54 H new ATOM 0 HG1 THR A 47 -7.626 -1.352 -8.832 1.00 12.41 H new ATOM 0 HG21 THR A 47 -8.237 -3.229 -7.468 1.00 33.43 H new ATOM 0 HG22 THR A 47 -6.967 -3.929 -6.436 1.00 33.43 H new ATOM 0 HG23 THR A 47 -7.655 -2.335 -6.044 1.00 33.43 H new ATOM 722 N ARG A 48 -3.544 -2.404 -8.835 1.00 44.13 N ATOM 723 CA ARG A 48 -2.360 -2.221 -9.694 1.00 34.10 C ATOM 724 C ARG A 48 -2.523 -0.989 -10.583 1.00 73.05 C ATOM 725 O ARG A 48 -1.645 -0.135 -10.605 1.00 4.03 O ATOM 726 CB ARG A 48 -2.107 -3.475 -10.572 1.00 62.33 C ATOM 727 CG ARG A 48 -0.949 -3.329 -11.593 1.00 43.32 C ATOM 728 CD ARG A 48 -0.747 -4.571 -12.478 1.00 52.31 C ATOM 729 NE ARG A 48 0.285 -4.329 -13.502 1.00 60.02 N ATOM 730 CZ ARG A 48 0.129 -4.466 -14.829 1.00 75.14 C ATOM 731 NH1 ARG A 48 -1.030 -4.885 -15.326 1.00 61.32 N1+ ATOM 732 NH2 ARG A 48 1.121 -4.130 -15.653 1.00 4.42 N ATOM 0 H ARG A 48 -4.129 -3.196 -9.101 1.00 44.13 H new ATOM 0 HA ARG A 48 -1.499 -2.076 -9.042 1.00 34.10 H new ATOM 0 HB2 ARG A 48 -1.893 -4.321 -9.919 1.00 62.33 H new ATOM 0 HB3 ARG A 48 -3.023 -3.713 -11.113 1.00 62.33 H new ATOM 0 HG2 ARG A 48 -1.145 -2.467 -12.231 1.00 43.32 H new ATOM 0 HG3 ARG A 48 -0.024 -3.123 -11.054 1.00 43.32 H new ATOM 0 HD2 ARG A 48 -0.457 -5.420 -11.859 1.00 52.31 H new ATOM 0 HD3 ARG A 48 -1.688 -4.835 -12.961 1.00 52.31 H new ATOM 0 HE ARG A 48 1.203 -4.030 -13.172 1.00 60.02 H new ATOM 0 HH11 ARG A 48 -1.804 -5.104 -14.699 1.00 61.32 H new ATOM 0 HH12 ARG A 48 -1.145 -4.988 -16.334 1.00 61.32 H new ATOM 0 HH21 ARG A 48 1.997 -3.769 -15.276 1.00 4.42 H new ATOM 0 HH22 ARG A 48 1.004 -4.234 -16.661 1.00 4.42 H new ATOM 746 N GLU A 49 -3.678 -0.881 -11.269 1.00 22.03 N ATOM 747 CA GLU A 49 -3.952 0.243 -12.199 1.00 45.22 C ATOM 748 C GLU A 49 -4.299 1.534 -11.424 1.00 23.22 C ATOM 749 O GLU A 49 -4.543 2.585 -12.032 1.00 41.24 O ATOM 750 CB GLU A 49 -5.075 -0.127 -13.203 1.00 62.41 C ATOM 751 CG GLU A 49 -4.892 -1.467 -13.947 1.00 31.43 C ATOM 752 CD GLU A 49 -3.559 -1.592 -14.702 1.00 0.21 C ATOM 753 OE1 GLU A 49 -3.438 -1.026 -15.800 1.00 1.05 O ATOM 754 OE2 GLU A 49 -2.640 -2.273 -14.214 1.00 70.13 O1- ATOM 0 H GLU A 49 -4.439 -1.557 -11.199 1.00 22.03 H new ATOM 0 HA GLU A 49 -3.044 0.434 -12.771 1.00 45.22 H new ATOM 0 HB2 GLU A 49 -6.023 -0.158 -12.665 1.00 62.41 H new ATOM 0 HB3 GLU A 49 -5.154 0.670 -13.942 1.00 62.41 H new ATOM 0 HG2 GLU A 49 -4.967 -2.282 -13.227 1.00 31.43 H new ATOM 0 HG3 GLU A 49 -5.711 -1.591 -14.656 1.00 31.43 H new ATOM 761 N THR A 50 -4.350 1.426 -10.081 1.00 30.42 N ATOM 762 CA THR A 50 -4.372 2.587 -9.184 1.00 25.33 C ATOM 763 C THR A 50 -2.983 3.254 -9.186 1.00 63.25 C ATOM 764 O THR A 50 -1.968 2.596 -8.910 1.00 33.52 O ATOM 765 CB THR A 50 -4.774 2.191 -7.724 1.00 55.31 C ATOM 766 OG1 THR A 50 -6.089 1.614 -7.727 1.00 31.21 O ATOM 767 CG2 THR A 50 -4.740 3.386 -6.748 1.00 50.50 C ATOM 0 H THR A 50 -4.377 0.530 -9.593 1.00 30.42 H new ATOM 0 HA THR A 50 -5.125 3.285 -9.550 1.00 25.33 H new ATOM 0 HB THR A 50 -4.037 1.468 -7.374 1.00 55.31 H new ATOM 0 HG1 THR A 50 -6.048 0.709 -8.101 1.00 31.21 H new ATOM 0 HG21 THR A 50 -5.028 3.050 -5.752 1.00 50.50 H new ATOM 0 HG22 THR A 50 -3.732 3.800 -6.714 1.00 50.50 H new ATOM 0 HG23 THR A 50 -5.436 4.153 -7.088 1.00 50.50 H new ATOM 775 N ASP A 51 -2.954 4.555 -9.516 1.00 54.25 N ATOM 776 CA ASP A 51 -1.718 5.348 -9.619 1.00 54.15 C ATOM 777 C ASP A 51 -1.624 6.284 -8.424 1.00 2.24 C ATOM 778 O ASP A 51 -2.588 7.001 -8.139 1.00 73.44 O ATOM 779 CB ASP A 51 -1.699 6.178 -10.929 1.00 63.35 C ATOM 780 CG ASP A 51 -2.008 5.336 -12.174 1.00 21.41 C ATOM 781 OD1 ASP A 51 -3.174 5.350 -12.637 1.00 73.24 O ATOM 782 OD2 ASP A 51 -1.093 4.666 -12.698 1.00 14.11 O1- ATOM 0 H ASP A 51 -3.797 5.092 -9.721 1.00 54.25 H new ATOM 0 HA ASP A 51 -0.867 4.667 -9.631 1.00 54.15 H new ATOM 0 HB2 ASP A 51 -2.428 6.985 -10.852 1.00 63.35 H new ATOM 0 HB3 ASP A 51 -0.720 6.643 -11.045 1.00 63.35 H new ATOM 787 N PHE A 52 -0.453 6.295 -7.762 1.00 15.33 N ATOM 788 CA PHE A 52 -0.197 7.114 -6.560 1.00 23.21 C ATOM 789 C PHE A 52 -0.567 8.592 -6.804 1.00 74.55 C ATOM 790 O PHE A 52 -1.221 9.241 -5.974 1.00 35.40 O ATOM 791 CB PHE A 52 1.302 6.991 -6.152 1.00 13.50 C ATOM 792 CG PHE A 52 1.631 7.589 -4.795 1.00 55.14 C ATOM 793 CD1 PHE A 52 2.016 8.926 -4.664 1.00 1.13 C ATOM 794 CD2 PHE A 52 1.537 6.814 -3.644 1.00 14.22 C ATOM 795 CE1 PHE A 52 2.293 9.458 -3.428 1.00 74.22 C ATOM 796 CE2 PHE A 52 1.817 7.349 -2.410 1.00 12.12 C ATOM 797 CZ PHE A 52 2.194 8.669 -2.301 1.00 55.42 C ATOM 0 H PHE A 52 0.349 5.732 -8.047 1.00 15.33 H new ATOM 0 HA PHE A 52 -0.824 6.744 -5.749 1.00 23.21 H new ATOM 0 HB2 PHE A 52 1.580 5.937 -6.149 1.00 13.50 H new ATOM 0 HB3 PHE A 52 1.914 7.480 -6.910 1.00 13.50 H new ATOM 0 HD1 PHE A 52 2.097 9.548 -5.544 1.00 1.13 H new ATOM 0 HD2 PHE A 52 1.240 5.778 -3.721 1.00 14.22 H new ATOM 0 HE1 PHE A 52 2.588 10.493 -3.339 1.00 74.22 H new ATOM 0 HE2 PHE A 52 1.741 6.734 -1.525 1.00 12.12 H new ATOM 0 HZ PHE A 52 2.413 9.088 -1.330 1.00 55.42 H new ATOM 807 N PHE A 53 -0.170 9.077 -7.988 1.00 45.50 N ATOM 808 CA PHE A 53 -0.325 10.479 -8.389 1.00 72.24 C ATOM 809 C PHE A 53 -1.764 10.814 -8.802 1.00 45.11 C ATOM 810 O PHE A 53 -2.237 11.925 -8.550 1.00 52.24 O ATOM 811 CB PHE A 53 0.673 10.815 -9.519 1.00 3.44 C ATOM 812 CG PHE A 53 2.128 10.604 -9.099 1.00 60.41 C ATOM 813 CD1 PHE A 53 2.799 11.560 -8.330 1.00 22.42 C ATOM 814 CD2 PHE A 53 2.816 9.442 -9.447 1.00 24.44 C ATOM 815 CE1 PHE A 53 4.105 11.355 -7.923 1.00 54.35 C ATOM 816 CE2 PHE A 53 4.118 9.249 -9.043 1.00 64.41 C ATOM 817 CZ PHE A 53 4.763 10.200 -8.284 1.00 3.13 C ATOM 0 H PHE A 53 0.273 8.499 -8.702 1.00 45.50 H new ATOM 0 HA PHE A 53 -0.103 11.100 -7.521 1.00 72.24 H new ATOM 0 HB2 PHE A 53 0.456 10.194 -10.388 1.00 3.44 H new ATOM 0 HB3 PHE A 53 0.534 11.852 -9.826 1.00 3.44 H new ATOM 0 HD1 PHE A 53 2.291 12.471 -8.050 1.00 22.42 H new ATOM 0 HD2 PHE A 53 2.323 8.686 -10.039 1.00 24.44 H new ATOM 0 HE1 PHE A 53 4.608 12.099 -7.323 1.00 54.35 H new ATOM 0 HE2 PHE A 53 4.638 8.345 -9.324 1.00 64.41 H new ATOM 0 HZ PHE A 53 5.785 10.040 -7.972 1.00 3.13 H new ATOM 827 N GLN A 54 -2.465 9.838 -9.401 1.00 1.01 N ATOM 828 CA GLN A 54 -3.866 10.017 -9.854 1.00 74.21 C ATOM 829 C GLN A 54 -4.843 9.953 -8.656 1.00 71.10 C ATOM 830 O GLN A 54 -6.020 10.306 -8.777 1.00 22.35 O ATOM 831 CB GLN A 54 -4.216 8.959 -10.949 1.00 70.42 C ATOM 832 CG GLN A 54 -5.546 9.204 -11.699 1.00 2.40 C ATOM 833 CD GLN A 54 -5.712 8.328 -12.947 1.00 13.42 C ATOM 834 OE1 GLN A 54 -5.282 8.700 -14.040 1.00 42.14 O ATOM 835 NE2 GLN A 54 -6.341 7.172 -12.804 1.00 41.44 N ATOM 0 H GLN A 54 -2.087 8.909 -9.587 1.00 1.01 H new ATOM 0 HA GLN A 54 -3.971 11.006 -10.300 1.00 74.21 H new ATOM 0 HB2 GLN A 54 -3.406 8.932 -11.678 1.00 70.42 H new ATOM 0 HB3 GLN A 54 -4.257 7.975 -10.481 1.00 70.42 H new ATOM 0 HG2 GLN A 54 -6.377 9.017 -11.020 1.00 2.40 H new ATOM 0 HG3 GLN A 54 -5.602 10.253 -11.990 1.00 2.40 H new ATOM 0 HE21 GLN A 54 -6.686 6.889 -11.887 1.00 41.44 H new ATOM 0 HE22 GLN A 54 -6.480 6.564 -13.611 1.00 41.44 H new ATOM 844 N GLN A 55 -4.331 9.510 -7.491 1.00 65.50 N ATOM 845 CA GLN A 55 -5.105 9.434 -6.231 1.00 4.31 C ATOM 846 C GLN A 55 -4.777 10.623 -5.296 1.00 22.01 C ATOM 847 O GLN A 55 -4.991 10.548 -4.079 1.00 34.43 O ATOM 848 CB GLN A 55 -4.816 8.077 -5.535 1.00 23.10 C ATOM 849 CG GLN A 55 -5.147 6.841 -6.380 1.00 62.41 C ATOM 850 CD GLN A 55 -6.621 6.719 -6.744 1.00 45.42 C ATOM 851 OE1 GLN A 55 -7.400 6.119 -6.005 1.00 53.43 O ATOM 852 NE2 GLN A 55 -7.016 7.276 -7.883 1.00 21.41 N ATOM 0 H GLN A 55 -3.366 9.193 -7.394 1.00 65.50 H new ATOM 0 HA GLN A 55 -6.168 9.497 -6.464 1.00 4.31 H new ATOM 0 HB2 GLN A 55 -3.761 8.042 -5.261 1.00 23.10 H new ATOM 0 HB3 GLN A 55 -5.388 8.030 -4.608 1.00 23.10 H new ATOM 0 HG2 GLN A 55 -4.558 6.871 -7.297 1.00 62.41 H new ATOM 0 HG3 GLN A 55 -4.842 5.948 -5.835 1.00 62.41 H new ATOM 0 HE21 GLN A 55 -6.342 7.766 -8.472 1.00 21.41 H new ATOM 0 HE22 GLN A 55 -7.993 7.214 -8.169 1.00 21.41 H new ATOM 861 N GLY A 56 -4.256 11.719 -5.885 1.00 32.24 N ATOM 862 CA GLY A 56 -4.046 12.985 -5.164 1.00 41.52 C ATOM 863 C GLY A 56 -2.671 13.114 -4.520 1.00 33.41 C ATOM 864 O GLY A 56 -2.285 14.219 -4.109 1.00 14.03 O ATOM 0 H GLY A 56 -3.972 11.749 -6.864 1.00 32.24 H new ATOM 0 HA2 GLY A 56 -4.190 13.814 -5.857 1.00 41.52 H new ATOM 0 HA3 GLY A 56 -4.808 13.081 -4.391 1.00 41.52 H new ATOM 868 N GLY A 57 -1.940 11.987 -4.423 1.00 3.33 N ATOM 869 CA GLY A 57 -0.580 11.985 -3.880 1.00 61.32 C ATOM 870 C GLY A 57 0.415 12.620 -4.842 1.00 54.21 C ATOM 871 O GLY A 57 0.306 12.434 -6.052 1.00 41.51 O ATOM 0 H GLY A 57 -2.274 11.069 -4.715 1.00 3.33 H new ATOM 0 HA2 GLY A 57 -0.566 12.526 -2.934 1.00 61.32 H new ATOM 0 HA3 GLY A 57 -0.276 10.960 -3.666 1.00 61.32 H new ATOM 875 N ASP A 58 1.383 13.379 -4.314 1.00 1.54 N ATOM 876 CA ASP A 58 2.377 14.108 -5.139 1.00 52.00 C ATOM 877 C ASP A 58 3.780 13.521 -4.893 1.00 42.45 C ATOM 878 O ASP A 58 3.909 12.486 -4.234 1.00 2.52 O ATOM 879 CB ASP A 58 2.331 15.623 -4.785 1.00 33.24 C ATOM 880 CG ASP A 58 2.952 15.942 -3.415 1.00 13.43 C ATOM 881 OD1 ASP A 58 2.487 15.387 -2.394 1.00 33.43 O ATOM 882 OD2 ASP A 58 3.917 16.727 -3.354 1.00 24.25 O1- ATOM 0 H ASP A 58 1.506 13.510 -3.310 1.00 1.54 H new ATOM 0 HA ASP A 58 2.140 13.995 -6.197 1.00 52.00 H new ATOM 0 HB2 ASP A 58 2.857 16.186 -5.556 1.00 33.24 H new ATOM 0 HB3 ASP A 58 1.295 15.961 -4.795 1.00 33.24 H new ATOM 887 N SER A 59 4.816 14.206 -5.409 1.00 60.21 N ATOM 888 CA SER A 59 6.222 13.776 -5.306 1.00 54.11 C ATOM 889 C SER A 59 6.748 13.791 -3.849 1.00 51.42 C ATOM 890 O SER A 59 7.601 12.973 -3.490 1.00 32.40 O ATOM 891 CB SER A 59 7.099 14.672 -6.207 1.00 62.22 C ATOM 892 OG SER A 59 6.890 16.046 -5.913 1.00 1.02 O ATOM 0 H SER A 59 4.699 15.084 -5.915 1.00 60.21 H new ATOM 0 HA SER A 59 6.276 12.741 -5.643 1.00 54.11 H new ATOM 0 HB2 SER A 59 8.150 14.421 -6.063 1.00 62.22 H new ATOM 0 HB3 SER A 59 6.866 14.481 -7.254 1.00 62.22 H new ATOM 0 HG SER A 59 7.457 16.595 -6.494 1.00 1.02 H new ATOM 898 N LEU A 60 6.231 14.719 -3.022 1.00 4.34 N ATOM 899 CA LEU A 60 6.649 14.873 -1.607 1.00 53.11 C ATOM 900 C LEU A 60 6.022 13.751 -0.749 1.00 0.24 C ATOM 901 O LEU A 60 6.713 13.124 0.070 1.00 11.31 O ATOM 902 CB LEU A 60 6.262 16.307 -1.093 1.00 71.23 C ATOM 903 CG LEU A 60 6.938 16.840 0.228 1.00 73.24 C ATOM 904 CD1 LEU A 60 6.355 16.194 1.509 1.00 73.34 C ATOM 905 CD2 LEU A 60 8.479 16.687 0.166 1.00 2.34 C ATOM 0 H LEU A 60 5.513 15.384 -3.311 1.00 4.34 H new ATOM 0 HA LEU A 60 7.732 14.777 -1.524 1.00 53.11 H new ATOM 0 HB2 LEU A 60 6.486 17.016 -1.890 1.00 71.23 H new ATOM 0 HB3 LEU A 60 5.182 16.326 -0.944 1.00 71.23 H new ATOM 0 HG LEU A 60 6.703 17.902 0.291 1.00 73.24 H new ATOM 0 HD11 LEU A 60 6.861 16.601 2.384 1.00 73.34 H new ATOM 0 HD12 LEU A 60 5.289 16.410 1.573 1.00 73.34 H new ATOM 0 HD13 LEU A 60 6.505 15.115 1.473 1.00 73.34 H new ATOM 0 HD21 LEU A 60 8.919 17.062 1.090 1.00 2.34 H new ATOM 0 HD22 LEU A 60 8.736 15.635 0.043 1.00 2.34 H new ATOM 0 HD23 LEU A 60 8.867 17.256 -0.679 1.00 2.34 H new ATOM 917 N LEU A 61 4.711 13.498 -0.965 1.00 23.13 N ATOM 918 CA LEU A 61 3.975 12.381 -0.317 1.00 75.35 C ATOM 919 C LEU A 61 4.584 11.028 -0.784 1.00 3.34 C ATOM 920 O LEU A 61 4.628 10.053 -0.030 1.00 4.34 O ATOM 921 CB LEU A 61 2.437 12.479 -0.652 1.00 22.23 C ATOM 922 CG LEU A 61 1.415 12.008 0.449 1.00 3.41 C ATOM 923 CD1 LEU A 61 -0.040 12.327 0.028 1.00 30.44 C ATOM 924 CD2 LEU A 61 1.563 10.509 0.798 1.00 32.52 C ATOM 0 H LEU A 61 4.132 14.059 -1.591 1.00 23.13 H new ATOM 0 HA LEU A 61 4.076 12.445 0.766 1.00 75.35 H new ATOM 0 HB2 LEU A 61 2.213 13.518 -0.895 1.00 22.23 H new ATOM 0 HB3 LEU A 61 2.252 11.894 -1.553 1.00 22.23 H new ATOM 0 HG LEU A 61 1.651 12.570 1.352 1.00 3.41 H new ATOM 0 HD11 LEU A 61 -0.726 11.991 0.806 1.00 30.44 H new ATOM 0 HD12 LEU A 61 -0.150 13.402 -0.114 1.00 30.44 H new ATOM 0 HD13 LEU A 61 -0.270 11.812 -0.905 1.00 30.44 H new ATOM 0 HD21 LEU A 61 0.834 10.240 1.562 1.00 32.52 H new ATOM 0 HD22 LEU A 61 1.391 9.909 -0.095 1.00 32.52 H new ATOM 0 HD23 LEU A 61 2.569 10.320 1.174 1.00 32.52 H new ATOM 936 N ALA A 62 5.084 11.019 -2.028 1.00 33.11 N ATOM 937 CA ALA A 62 5.746 9.860 -2.643 1.00 42.11 C ATOM 938 C ALA A 62 7.097 9.556 -1.979 1.00 72.13 C ATOM 939 O ALA A 62 7.466 8.398 -1.836 1.00 22.43 O ATOM 940 CB ALA A 62 5.916 10.122 -4.141 1.00 71.54 C ATOM 0 H ALA A 62 5.039 11.830 -2.645 1.00 33.11 H new ATOM 0 HA ALA A 62 5.121 8.979 -2.495 1.00 42.11 H new ATOM 0 HB1 ALA A 62 6.407 9.267 -4.606 1.00 71.54 H new ATOM 0 HB2 ALA A 62 4.938 10.272 -4.598 1.00 71.54 H new ATOM 0 HB3 ALA A 62 6.525 11.014 -4.288 1.00 71.54 H new ATOM 946 N THR A 63 7.825 10.616 -1.575 1.00 51.40 N ATOM 947 CA THR A 63 9.112 10.486 -0.843 1.00 42.43 C ATOM 948 C THR A 63 8.884 9.937 0.593 1.00 34.11 C ATOM 949 O THR A 63 9.759 9.282 1.177 1.00 41.22 O ATOM 950 CB THR A 63 9.866 11.862 -0.827 1.00 51.23 C ATOM 951 OG1 THR A 63 10.047 12.293 -2.185 1.00 2.45 O ATOM 952 CG2 THR A 63 11.251 11.798 -0.142 1.00 61.44 C ATOM 0 H THR A 63 7.545 11.582 -1.743 1.00 51.40 H new ATOM 0 HA THR A 63 9.740 9.764 -1.365 1.00 42.43 H new ATOM 0 HB THR A 63 9.257 12.558 -0.250 1.00 51.23 H new ATOM 0 HG1 THR A 63 9.178 12.525 -2.573 1.00 2.45 H new ATOM 0 HG21 THR A 63 11.715 12.784 -0.167 1.00 61.44 H new ATOM 0 HG22 THR A 63 11.130 11.480 0.894 1.00 61.44 H new ATOM 0 HG23 THR A 63 11.885 11.085 -0.669 1.00 61.44 H new ATOM 960 N ARG A 64 7.677 10.182 1.133 1.00 32.53 N ATOM 961 CA ARG A 64 7.239 9.596 2.415 1.00 54.11 C ATOM 962 C ARG A 64 6.898 8.100 2.233 1.00 75.34 C ATOM 963 O ARG A 64 7.157 7.293 3.123 1.00 4.55 O ATOM 964 CB ARG A 64 6.003 10.353 2.960 1.00 3.03 C ATOM 965 CG ARG A 64 6.219 11.865 3.218 1.00 44.35 C ATOM 966 CD ARG A 64 4.929 12.565 3.679 1.00 12.02 C ATOM 967 NE ARG A 64 5.122 14.000 3.939 1.00 13.42 N ATOM 968 CZ ARG A 64 4.129 14.905 4.035 1.00 34.45 C ATOM 969 NH1 ARG A 64 2.852 14.536 3.892 1.00 52.03 N1+ ATOM 970 NH2 ARG A 64 4.419 16.182 4.271 1.00 4.03 N ATOM 0 H ARG A 64 6.981 10.787 0.698 1.00 32.53 H new ATOM 0 HA ARG A 64 8.055 9.689 3.132 1.00 54.11 H new ATOM 0 HB2 ARG A 64 5.183 10.235 2.252 1.00 3.03 H new ATOM 0 HB3 ARG A 64 5.690 9.882 3.892 1.00 3.03 H new ATOM 0 HG2 ARG A 64 6.992 11.996 3.975 1.00 44.35 H new ATOM 0 HG3 ARG A 64 6.582 12.339 2.306 1.00 44.35 H new ATOM 0 HD2 ARG A 64 4.160 12.439 2.917 1.00 12.02 H new ATOM 0 HD3 ARG A 64 4.563 12.082 4.585 1.00 12.02 H new ATOM 0 HE ARG A 64 6.079 14.334 4.055 1.00 13.42 H new ATOM 0 HH11 ARG A 64 2.621 13.560 3.708 1.00 52.03 H new ATOM 0 HH12 ARG A 64 2.109 15.231 3.967 1.00 52.03 H new ATOM 0 HH21 ARG A 64 5.391 16.473 4.379 1.00 4.03 H new ATOM 0 HH22 ARG A 64 3.670 16.870 4.344 1.00 4.03 H new ATOM 984 N LEU A 65 6.313 7.764 1.059 1.00 23.21 N ATOM 985 CA LEU A 65 5.901 6.386 0.697 1.00 72.34 C ATOM 986 C LEU A 65 7.143 5.495 0.527 1.00 54.43 C ATOM 987 O LEU A 65 7.196 4.371 1.048 1.00 25.32 O ATOM 988 CB LEU A 65 5.033 6.410 -0.612 1.00 22.14 C ATOM 989 CG LEU A 65 4.180 5.126 -0.952 1.00 24.14 C ATOM 990 CD1 LEU A 65 5.023 3.926 -1.456 1.00 70.21 C ATOM 991 CD2 LEU A 65 3.293 4.729 0.252 1.00 24.43 C ATOM 0 H LEU A 65 6.112 8.448 0.330 1.00 23.21 H new ATOM 0 HA LEU A 65 5.291 5.968 1.498 1.00 72.34 H new ATOM 0 HB2 LEU A 65 4.351 7.258 -0.546 1.00 22.14 H new ATOM 0 HB3 LEU A 65 5.700 6.602 -1.453 1.00 22.14 H new ATOM 0 HG LEU A 65 3.539 5.398 -1.791 1.00 24.14 H new ATOM 0 HD11 LEU A 65 4.365 3.083 -1.668 1.00 70.21 H new ATOM 0 HD12 LEU A 65 5.553 4.210 -2.365 1.00 70.21 H new ATOM 0 HD13 LEU A 65 5.744 3.640 -0.690 1.00 70.21 H new ATOM 0 HD21 LEU A 65 2.712 3.842 -0.001 1.00 24.43 H new ATOM 0 HD22 LEU A 65 3.924 4.516 1.114 1.00 24.43 H new ATOM 0 HD23 LEU A 65 2.617 5.549 0.492 1.00 24.43 H new ATOM 1003 N THR A 66 8.127 6.022 -0.209 1.00 13.30 N ATOM 1004 CA THR A 66 9.423 5.369 -0.408 1.00 12.21 C ATOM 1005 C THR A 66 10.138 5.210 0.941 1.00 63.33 C ATOM 1006 O THR A 66 10.773 4.186 1.199 1.00 13.30 O ATOM 1007 CB THR A 66 10.318 6.191 -1.392 1.00 64.34 C ATOM 1008 OG1 THR A 66 10.516 7.511 -0.886 1.00 64.20 O ATOM 1009 CG2 THR A 66 9.697 6.274 -2.796 1.00 73.01 C ATOM 0 H THR A 66 8.045 6.920 -0.686 1.00 13.30 H new ATOM 0 HA THR A 66 9.249 4.386 -0.845 1.00 12.21 H new ATOM 0 HB THR A 66 11.274 5.674 -1.473 1.00 64.34 H new ATOM 0 HG1 THR A 66 11.079 8.019 -1.507 1.00 64.20 H new ATOM 0 HG21 THR A 66 10.350 6.853 -3.449 1.00 73.01 H new ATOM 0 HG22 THR A 66 9.578 5.269 -3.201 1.00 73.01 H new ATOM 0 HG23 THR A 66 8.723 6.759 -2.735 1.00 73.01 H new ATOM 1017 N GLY A 67 9.989 6.250 1.785 1.00 33.30 N ATOM 1018 CA GLY A 67 10.464 6.251 3.170 1.00 10.21 C ATOM 1019 C GLY A 67 9.905 5.103 4.010 1.00 3.13 C ATOM 1020 O GLY A 67 10.633 4.522 4.816 1.00 60.41 O ATOM 0 H GLY A 67 9.529 7.120 1.515 1.00 33.30 H new ATOM 0 HA2 GLY A 67 11.553 6.195 3.172 1.00 10.21 H new ATOM 0 HA3 GLY A 67 10.193 7.198 3.637 1.00 10.21 H new ATOM 1024 N GLN A 68 8.610 4.764 3.795 1.00 64.34 N ATOM 1025 CA GLN A 68 7.949 3.618 4.479 1.00 53.45 C ATOM 1026 C GLN A 68 8.687 2.314 4.130 1.00 62.14 C ATOM 1027 O GLN A 68 9.064 1.526 5.006 1.00 45.22 O ATOM 1028 CB GLN A 68 6.451 3.470 4.061 1.00 60.11 C ATOM 1029 CG GLN A 68 5.591 4.747 4.150 1.00 51.01 C ATOM 1030 CD GLN A 68 5.521 5.376 5.548 1.00 4.24 C ATOM 1031 OE1 GLN A 68 5.584 4.685 6.564 1.00 22.22 O ATOM 1032 NE2 GLN A 68 5.384 6.695 5.608 1.00 65.31 N ATOM 0 H GLN A 68 7.999 5.268 3.152 1.00 64.34 H new ATOM 0 HA GLN A 68 7.989 3.812 5.551 1.00 53.45 H new ATOM 0 HB2 GLN A 68 6.416 3.104 3.035 1.00 60.11 H new ATOM 0 HB3 GLN A 68 5.994 2.705 4.688 1.00 60.11 H new ATOM 0 HG2 GLN A 68 5.988 5.485 3.454 1.00 51.01 H new ATOM 0 HG3 GLN A 68 4.579 4.511 3.821 1.00 51.01 H new ATOM 0 HE21 GLN A 68 5.335 7.242 4.749 1.00 65.31 H new ATOM 0 HE22 GLN A 68 5.328 7.161 6.513 1.00 65.31 H new ATOM 1041 N LEU A 69 8.915 2.143 2.817 1.00 1.33 N ATOM 1042 CA LEU A 69 9.598 0.974 2.238 1.00 1.03 C ATOM 1043 C LEU A 69 11.050 0.867 2.727 1.00 4.23 C ATOM 1044 O LEU A 69 11.553 -0.239 2.926 1.00 74.44 O ATOM 1045 CB LEU A 69 9.531 1.068 0.691 1.00 24.03 C ATOM 1046 CG LEU A 69 8.091 0.991 0.098 1.00 51.33 C ATOM 1047 CD1 LEU A 69 8.058 1.447 -1.370 1.00 34.13 C ATOM 1048 CD2 LEU A 69 7.512 -0.432 0.266 1.00 45.31 C ATOM 0 H LEU A 69 8.625 2.825 2.116 1.00 1.33 H new ATOM 0 HA LEU A 69 9.091 0.067 2.568 1.00 1.03 H new ATOM 0 HB2 LEU A 69 9.989 2.006 0.377 1.00 24.03 H new ATOM 0 HB3 LEU A 69 10.129 0.262 0.265 1.00 24.03 H new ATOM 0 HG LEU A 69 7.458 1.681 0.657 1.00 51.33 H new ATOM 0 HD11 LEU A 69 7.038 1.380 -1.749 1.00 34.13 H new ATOM 0 HD12 LEU A 69 8.403 2.479 -1.438 1.00 34.13 H new ATOM 0 HD13 LEU A 69 8.709 0.806 -1.965 1.00 34.13 H new ATOM 0 HD21 LEU A 69 6.507 -0.468 -0.153 1.00 45.31 H new ATOM 0 HD22 LEU A 69 8.148 -1.147 -0.255 1.00 45.31 H new ATOM 0 HD23 LEU A 69 7.472 -0.686 1.325 1.00 45.31 H new ATOM 1060 N HIS A 70 11.699 2.032 2.950 1.00 74.05 N ATOM 1061 CA HIS A 70 13.093 2.103 3.448 1.00 35.14 C ATOM 1062 C HIS A 70 13.220 1.476 4.842 1.00 54.13 C ATOM 1063 O HIS A 70 14.202 0.785 5.138 1.00 71.21 O ATOM 1064 CB HIS A 70 13.605 3.571 3.489 1.00 55.13 C ATOM 1065 CG HIS A 70 13.717 4.231 2.144 1.00 1.41 C ATOM 1066 ND1 HIS A 70 13.603 5.593 1.964 1.00 15.33 N ATOM 1067 CD2 HIS A 70 13.951 3.713 0.923 1.00 4.13 C ATOM 1068 CE1 HIS A 70 13.759 5.877 0.690 1.00 34.32 C ATOM 1069 NE2 HIS A 70 13.974 4.758 0.037 1.00 61.42 N ATOM 0 H HIS A 70 11.274 2.946 2.791 1.00 74.05 H new ATOM 0 HA HIS A 70 13.709 1.536 2.750 1.00 35.14 H new ATOM 0 HB2 HIS A 70 12.932 4.159 4.113 1.00 55.13 H new ATOM 0 HB3 HIS A 70 14.583 3.588 3.970 1.00 55.13 H new ATOM 0 HD2 HIS A 70 14.094 2.669 0.686 1.00 4.13 H new ATOM 0 HE1 HIS A 70 13.717 6.864 0.254 1.00 34.32 H new ATOM 0 HE2 HIS A 70 14.133 4.679 -0.968 1.00 61.42 H new ATOM 1078 N GLN A 71 12.202 1.711 5.674 1.00 51.42 N ATOM 1079 CA GLN A 71 12.125 1.150 7.032 1.00 45.22 C ATOM 1080 C GLN A 71 11.908 -0.374 6.964 1.00 10.23 C ATOM 1081 O GLN A 71 12.406 -1.112 7.806 1.00 1.43 O ATOM 1082 CB GLN A 71 10.987 1.843 7.818 1.00 34.14 C ATOM 1083 CG GLN A 71 11.096 3.378 7.813 1.00 42.30 C ATOM 1084 CD GLN A 71 9.985 4.070 8.603 1.00 63.32 C ATOM 1085 OE1 GLN A 71 8.932 4.402 8.053 1.00 55.01 O ATOM 1086 NE2 GLN A 71 10.194 4.270 9.897 1.00 73.24 N ATOM 0 H GLN A 71 11.404 2.297 5.427 1.00 51.42 H new ATOM 0 HA GLN A 71 13.064 1.332 7.555 1.00 45.22 H new ATOM 0 HB2 GLN A 71 10.028 1.552 7.389 1.00 34.14 H new ATOM 0 HB3 GLN A 71 10.997 1.488 8.848 1.00 34.14 H new ATOM 0 HG2 GLN A 71 12.061 3.667 8.229 1.00 42.30 H new ATOM 0 HG3 GLN A 71 11.074 3.733 6.783 1.00 42.30 H new ATOM 0 HE21 GLN A 71 11.076 3.984 10.321 1.00 73.24 H new ATOM 0 HE22 GLN A 71 9.473 4.710 10.468 1.00 73.24 H new ATOM 1095 N ALA A 72 11.188 -0.825 5.916 1.00 23.20 N ATOM 1096 CA ALA A 72 10.949 -2.263 5.647 1.00 10.14 C ATOM 1097 C ALA A 72 12.216 -2.970 5.090 1.00 11.15 C ATOM 1098 O ALA A 72 12.258 -4.205 5.020 1.00 32.53 O ATOM 1099 CB ALA A 72 9.767 -2.425 4.673 1.00 20.04 C ATOM 0 H ALA A 72 10.755 -0.205 5.231 1.00 23.20 H new ATOM 0 HA ALA A 72 10.704 -2.743 6.595 1.00 10.14 H new ATOM 0 HB1 ALA A 72 9.597 -3.484 4.480 1.00 20.04 H new ATOM 0 HB2 ALA A 72 8.871 -1.988 5.113 1.00 20.04 H new ATOM 0 HB3 ALA A 72 9.996 -1.917 3.736 1.00 20.04 H new ATOM 1105 N GLY A 73 13.234 -2.171 4.699 1.00 2.24 N ATOM 1106 CA GLY A 73 14.486 -2.698 4.127 1.00 61.24 C ATOM 1107 C GLY A 73 14.388 -2.918 2.621 1.00 11.31 C ATOM 1108 O GLY A 73 14.999 -3.841 2.074 1.00 43.42 O ATOM 0 H GLY A 73 13.209 -1.154 4.771 1.00 2.24 H new ATOM 0 HA2 GLY A 73 15.299 -2.004 4.338 1.00 61.24 H new ATOM 0 HA3 GLY A 73 14.737 -3.640 4.614 1.00 61.24 H new ATOM 1112 N TYR A 74 13.564 -2.084 1.967 1.00 21.33 N ATOM 1113 CA TYR A 74 13.421 -2.022 0.498 1.00 62.10 C ATOM 1114 C TYR A 74 13.762 -0.607 0.017 1.00 51.04 C ATOM 1115 O TYR A 74 13.220 0.373 0.539 1.00 43.51 O ATOM 1116 CB TYR A 74 11.976 -2.421 0.074 1.00 12.33 C ATOM 1117 CG TYR A 74 11.681 -3.911 0.296 1.00 53.31 C ATOM 1118 CD1 TYR A 74 11.177 -4.384 1.513 1.00 12.54 C ATOM 1119 CD2 TYR A 74 11.945 -4.857 -0.703 1.00 53.10 C ATOM 1120 CE1 TYR A 74 10.961 -5.736 1.726 1.00 52.55 C ATOM 1121 CE2 TYR A 74 11.722 -6.203 -0.494 1.00 32.41 C ATOM 1122 CZ TYR A 74 11.232 -6.640 0.715 1.00 71.23 C ATOM 1123 OH TYR A 74 11.029 -7.994 0.913 1.00 34.40 O ATOM 0 H TYR A 74 12.964 -1.418 2.453 1.00 21.33 H new ATOM 0 HA TYR A 74 14.109 -2.729 0.036 1.00 62.10 H new ATOM 0 HB2 TYR A 74 11.259 -1.825 0.639 1.00 12.33 H new ATOM 0 HB3 TYR A 74 11.832 -2.180 -0.979 1.00 12.33 H new ATOM 0 HD1 TYR A 74 10.952 -3.681 2.302 1.00 12.54 H new ATOM 0 HD2 TYR A 74 12.331 -4.526 -1.656 1.00 53.10 H new ATOM 0 HE1 TYR A 74 10.583 -6.082 2.677 1.00 52.55 H new ATOM 0 HE2 TYR A 74 11.932 -6.913 -1.280 1.00 32.41 H new ATOM 0 HH TYR A 74 11.270 -8.483 0.099 1.00 34.40 H new ATOM 1133 N GLU A 75 14.669 -0.505 -0.962 1.00 30.25 N ATOM 1134 CA GLU A 75 15.074 0.785 -1.523 1.00 41.40 C ATOM 1135 C GLU A 75 14.023 1.221 -2.563 1.00 12.03 C ATOM 1136 O GLU A 75 13.572 0.404 -3.380 1.00 11.22 O ATOM 1137 CB GLU A 75 16.508 0.707 -2.141 1.00 4.53 C ATOM 1138 CG GLU A 75 17.382 1.977 -1.957 1.00 64.50 C ATOM 1139 CD GLU A 75 16.744 3.291 -2.464 1.00 52.24 C ATOM 1140 OE1 GLU A 75 16.158 4.036 -1.649 1.00 24.20 O ATOM 1141 OE2 GLU A 75 16.828 3.591 -3.670 1.00 40.51 O1- ATOM 0 H GLU A 75 15.138 -1.307 -1.383 1.00 30.25 H new ATOM 0 HA GLU A 75 15.122 1.533 -0.731 1.00 41.40 H new ATOM 0 HB2 GLU A 75 17.031 -0.141 -1.698 1.00 4.53 H new ATOM 0 HB3 GLU A 75 16.415 0.502 -3.207 1.00 4.53 H new ATOM 0 HG2 GLU A 75 17.614 2.089 -0.898 1.00 64.50 H new ATOM 0 HG3 GLU A 75 18.328 1.826 -2.477 1.00 64.50 H new ATOM 1148 N ALA A 76 13.642 2.502 -2.502 1.00 70.33 N ATOM 1149 CA ALA A 76 12.582 3.079 -3.324 1.00 75.30 C ATOM 1150 C ALA A 76 12.852 4.572 -3.538 1.00 43.33 C ATOM 1151 O ALA A 76 13.294 5.260 -2.613 1.00 71.03 O ATOM 1152 CB ALA A 76 11.222 2.849 -2.652 1.00 20.55 C ATOM 0 H ALA A 76 14.072 3.175 -1.868 1.00 70.33 H new ATOM 0 HA ALA A 76 12.564 2.593 -4.299 1.00 75.30 H new ATOM 0 HB1 ALA A 76 10.434 3.281 -3.269 1.00 20.55 H new ATOM 0 HB2 ALA A 76 11.049 1.779 -2.539 1.00 20.55 H new ATOM 0 HB3 ALA A 76 11.216 3.323 -1.671 1.00 20.55 H new ATOM 1158 N GLN A 77 12.591 5.068 -4.758 1.00 34.23 N ATOM 1159 CA GLN A 77 12.763 6.496 -5.112 1.00 51.31 C ATOM 1160 C GLN A 77 11.541 7.012 -5.892 1.00 12.24 C ATOM 1161 O GLN A 77 10.769 6.222 -6.457 1.00 53.11 O ATOM 1162 CB GLN A 77 14.058 6.702 -5.955 1.00 13.23 C ATOM 1163 CG GLN A 77 15.376 6.384 -5.219 1.00 44.22 C ATOM 1164 CD GLN A 77 15.630 7.277 -3.997 1.00 14.22 C ATOM 1165 OE1 GLN A 77 15.257 8.453 -3.969 1.00 54.35 O ATOM 1166 NE2 GLN A 77 16.233 6.716 -2.967 1.00 65.53 N ATOM 0 H GLN A 77 12.254 4.494 -5.531 1.00 34.23 H new ATOM 0 HA GLN A 77 12.854 7.064 -4.186 1.00 51.31 H new ATOM 0 HB2 GLN A 77 13.997 6.076 -6.845 1.00 13.23 H new ATOM 0 HB3 GLN A 77 14.091 7.737 -6.295 1.00 13.23 H new ATOM 0 HG2 GLN A 77 15.362 5.342 -4.900 1.00 44.22 H new ATOM 0 HG3 GLN A 77 16.207 6.492 -5.916 1.00 44.22 H new ATOM 0 HE21 GLN A 77 16.530 5.742 -3.019 1.00 65.53 H new ATOM 0 HE22 GLN A 77 16.402 7.256 -2.119 1.00 65.53 H new ATOM 1175 N LEU A 78 11.395 8.353 -5.904 1.00 44.24 N ATOM 1176 CA LEU A 78 10.389 9.074 -6.712 1.00 21.22 C ATOM 1177 C LEU A 78 10.566 8.735 -8.205 1.00 43.43 C ATOM 1178 O LEU A 78 9.590 8.704 -8.963 1.00 41.43 O ATOM 1179 CB LEU A 78 10.526 10.613 -6.443 1.00 14.23 C ATOM 1180 CG LEU A 78 9.444 11.588 -7.056 1.00 15.05 C ATOM 1181 CD1 LEU A 78 9.742 11.995 -8.526 1.00 34.43 C ATOM 1182 CD2 LEU A 78 8.028 10.991 -6.924 1.00 45.24 C ATOM 0 H LEU A 78 11.980 8.974 -5.345 1.00 44.24 H new ATOM 0 HA LEU A 78 9.384 8.763 -6.427 1.00 21.22 H new ATOM 0 HB2 LEU A 78 10.531 10.761 -5.363 1.00 14.23 H new ATOM 0 HB3 LEU A 78 11.502 10.928 -6.812 1.00 14.23 H new ATOM 0 HG LEU A 78 9.496 12.507 -6.471 1.00 15.05 H new ATOM 0 HD11 LEU A 78 8.960 12.665 -8.884 1.00 34.43 H new ATOM 0 HD12 LEU A 78 10.705 12.503 -8.575 1.00 34.43 H new ATOM 0 HD13 LEU A 78 9.770 11.103 -9.152 1.00 34.43 H new ATOM 0 HD21 LEU A 78 7.301 11.681 -7.353 1.00 45.24 H new ATOM 0 HD22 LEU A 78 7.983 10.040 -7.455 1.00 45.24 H new ATOM 0 HD23 LEU A 78 7.798 10.830 -5.871 1.00 45.24 H new ATOM 1194 N SER A 79 11.829 8.470 -8.578 1.00 25.13 N ATOM 1195 CA SER A 79 12.237 8.055 -9.923 1.00 0.45 C ATOM 1196 C SER A 79 11.344 6.927 -10.483 1.00 13.22 C ATOM 1197 O SER A 79 10.786 7.056 -11.573 1.00 11.33 O ATOM 1198 CB SER A 79 13.706 7.592 -9.866 1.00 20.11 C ATOM 1199 OG SER A 79 14.523 8.589 -9.278 1.00 63.51 O ATOM 0 H SER A 79 12.614 8.542 -7.931 1.00 25.13 H new ATOM 0 HA SER A 79 12.128 8.905 -10.596 1.00 0.45 H new ATOM 0 HB2 SER A 79 13.779 6.669 -9.291 1.00 20.11 H new ATOM 0 HB3 SER A 79 14.062 7.370 -10.872 1.00 20.11 H new ATOM 0 HG SER A 79 15.451 8.276 -9.249 1.00 63.51 H new ATOM 1205 N ASP A 80 11.180 5.855 -9.684 1.00 1.33 N ATOM 1206 CA ASP A 80 10.416 4.651 -10.081 1.00 30.24 C ATOM 1207 C ASP A 80 8.917 4.793 -9.796 1.00 73.44 C ATOM 1208 O ASP A 80 8.132 4.015 -10.315 1.00 53.41 O ATOM 1209 CB ASP A 80 10.967 3.393 -9.368 1.00 53.05 C ATOM 1210 CG ASP A 80 12.372 3.004 -9.843 1.00 53.20 C ATOM 1211 OD1 ASP A 80 12.478 2.190 -10.777 1.00 52.33 O ATOM 1212 OD2 ASP A 80 13.368 3.521 -9.297 1.00 10.01 O1- ATOM 0 H ASP A 80 11.573 5.797 -8.744 1.00 1.33 H new ATOM 0 HA ASP A 80 10.541 4.541 -11.158 1.00 30.24 H new ATOM 0 HB2 ASP A 80 10.989 3.572 -8.293 1.00 53.05 H new ATOM 0 HB3 ASP A 80 10.287 2.558 -9.539 1.00 53.05 H new ATOM 1217 N LEU A 81 8.526 5.747 -8.937 1.00 74.15 N ATOM 1218 CA LEU A 81 7.092 6.044 -8.688 1.00 5.11 C ATOM 1219 C LEU A 81 6.475 6.776 -9.883 1.00 21.15 C ATOM 1220 O LEU A 81 5.343 6.488 -10.285 1.00 13.13 O ATOM 1221 CB LEU A 81 6.898 6.844 -7.356 1.00 54.12 C ATOM 1222 CG LEU A 81 6.594 5.966 -6.110 1.00 51.30 C ATOM 1223 CD1 LEU A 81 6.735 6.763 -4.813 1.00 0.24 C ATOM 1224 CD2 LEU A 81 5.183 5.333 -6.212 1.00 3.20 C ATOM 0 H LEU A 81 9.172 6.327 -8.402 1.00 74.15 H new ATOM 0 HA LEU A 81 6.566 5.097 -8.571 1.00 5.11 H new ATOM 0 HB2 LEU A 81 7.799 7.426 -7.163 1.00 54.12 H new ATOM 0 HB3 LEU A 81 6.083 7.555 -7.490 1.00 54.12 H new ATOM 0 HG LEU A 81 7.331 5.163 -6.087 1.00 51.30 H new ATOM 0 HD11 LEU A 81 6.515 6.117 -3.963 1.00 0.24 H new ATOM 0 HD12 LEU A 81 7.754 7.141 -4.727 1.00 0.24 H new ATOM 0 HD13 LEU A 81 6.037 7.600 -4.823 1.00 0.24 H new ATOM 0 HD21 LEU A 81 4.993 4.723 -5.329 1.00 3.20 H new ATOM 0 HD22 LEU A 81 4.434 6.122 -6.276 1.00 3.20 H new ATOM 0 HD23 LEU A 81 5.128 4.708 -7.103 1.00 3.20 H new ATOM 1236 N PHE A 82 7.232 7.717 -10.449 1.00 24.12 N ATOM 1237 CA PHE A 82 6.784 8.521 -11.590 1.00 60.00 C ATOM 1238 C PHE A 82 6.932 7.711 -12.897 1.00 71.45 C ATOM 1239 O PHE A 82 6.102 7.826 -13.805 1.00 4.01 O ATOM 1240 CB PHE A 82 7.583 9.853 -11.647 1.00 43.43 C ATOM 1241 CG PHE A 82 6.933 10.915 -12.534 1.00 12.01 C ATOM 1242 CD1 PHE A 82 7.355 11.129 -13.848 1.00 13.30 C ATOM 1243 CD2 PHE A 82 5.879 11.698 -12.048 1.00 61.11 C ATOM 1244 CE1 PHE A 82 6.743 12.080 -14.647 1.00 43.04 C ATOM 1245 CE2 PHE A 82 5.269 12.649 -12.847 1.00 71.25 C ATOM 1246 CZ PHE A 82 5.706 12.845 -14.143 1.00 71.24 C ATOM 0 H PHE A 82 8.174 7.944 -10.130 1.00 24.12 H new ATOM 0 HA PHE A 82 5.730 8.770 -11.470 1.00 60.00 H new ATOM 0 HB2 PHE A 82 7.687 10.249 -10.637 1.00 43.43 H new ATOM 0 HB3 PHE A 82 8.589 9.649 -12.015 1.00 43.43 H new ATOM 0 HD1 PHE A 82 8.171 10.544 -14.247 1.00 13.30 H new ATOM 0 HD2 PHE A 82 5.537 11.558 -11.033 1.00 61.11 H new ATOM 0 HE1 PHE A 82 7.075 12.225 -15.664 1.00 43.04 H new ATOM 0 HE2 PHE A 82 4.452 13.238 -12.458 1.00 71.25 H new ATOM 0 HZ PHE A 82 5.238 13.596 -14.763 1.00 71.24 H new ATOM 1256 N ASN A 83 7.998 6.883 -12.967 1.00 71.43 N ATOM 1257 CA ASN A 83 8.275 5.997 -14.126 1.00 50.35 C ATOM 1258 C ASN A 83 7.327 4.768 -14.128 1.00 43.32 C ATOM 1259 O ASN A 83 6.968 4.245 -15.191 1.00 2.43 O ATOM 1260 CB ASN A 83 9.765 5.553 -14.093 1.00 25.24 C ATOM 1261 CG ASN A 83 10.211 4.764 -15.332 1.00 54.41 C ATOM 1262 OD1 ASN A 83 10.174 3.542 -15.352 1.00 3.24 O ATOM 1263 ND2 ASN A 83 10.623 5.456 -16.384 1.00 11.23 N ATOM 0 H ASN A 83 8.692 6.808 -12.223 1.00 71.43 H new ATOM 0 HA ASN A 83 8.090 6.550 -15.047 1.00 50.35 H new ATOM 0 HB2 ASN A 83 10.394 6.437 -13.993 1.00 25.24 H new ATOM 0 HB3 ASN A 83 9.931 4.941 -13.206 1.00 25.24 H new ATOM 0 HD21 ASN A 83 10.917 4.970 -17.231 1.00 11.23 H new ATOM 0 HD22 ASN A 83 10.646 6.475 -16.347 1.00 11.23 H new ATOM 1270 N HIS A 84 6.928 4.318 -12.918 1.00 15.15 N ATOM 1271 CA HIS A 84 5.979 3.194 -12.718 1.00 42.10 C ATOM 1272 C HIS A 84 4.882 3.661 -11.725 1.00 13.12 C ATOM 1273 O HIS A 84 4.997 3.411 -10.517 1.00 54.15 O ATOM 1274 CB HIS A 84 6.711 1.929 -12.155 1.00 72.20 C ATOM 1275 CG HIS A 84 8.032 1.606 -12.811 1.00 43.14 C ATOM 1276 ND1 HIS A 84 9.241 1.633 -12.143 1.00 55.03 N ATOM 1277 CD2 HIS A 84 8.328 1.239 -14.073 1.00 43.43 C ATOM 1278 CE1 HIS A 84 10.207 1.289 -12.971 1.00 31.22 C ATOM 1279 NE2 HIS A 84 9.682 1.048 -14.147 1.00 32.13 N ATOM 0 H HIS A 84 7.257 4.727 -12.043 1.00 15.15 H new ATOM 0 HA HIS A 84 5.537 2.917 -13.675 1.00 42.10 H new ATOM 0 HB2 HIS A 84 6.879 2.071 -11.087 1.00 72.20 H new ATOM 0 HB3 HIS A 84 6.050 1.069 -12.262 1.00 72.20 H new ATOM 0 HD2 HIS A 84 7.623 1.117 -14.882 1.00 43.43 H new ATOM 0 HE1 HIS A 84 11.255 1.218 -12.722 1.00 31.22 H new ATOM 0 HE2 HIS A 84 10.197 0.765 -14.981 1.00 32.13 H new ATOM 1288 N PRO A 85 3.841 4.425 -12.198 1.00 12.11 N ATOM 1289 CA PRO A 85 2.743 4.921 -11.326 1.00 14.33 C ATOM 1290 C PRO A 85 1.812 3.780 -10.859 1.00 63.32 C ATOM 1291 O PRO A 85 1.167 3.883 -9.813 1.00 54.33 O ATOM 1292 CB PRO A 85 2.000 5.960 -12.223 1.00 72.15 C ATOM 1293 CG PRO A 85 2.891 6.168 -13.422 1.00 11.34 C ATOM 1294 CD PRO A 85 3.641 4.872 -13.596 1.00 63.43 C ATOM 0 HA PRO A 85 3.111 5.360 -10.398 1.00 14.33 H new ATOM 0 HB2 PRO A 85 1.019 5.590 -12.522 1.00 72.15 H new ATOM 0 HB3 PRO A 85 1.838 6.896 -11.688 1.00 72.15 H new ATOM 0 HG2 PRO A 85 2.305 6.405 -14.310 1.00 11.34 H new ATOM 0 HG3 PRO A 85 3.577 7.000 -13.262 1.00 11.34 H new ATOM 0 HD2 PRO A 85 3.069 4.147 -14.176 1.00 63.43 H new ATOM 0 HD3 PRO A 85 4.589 5.018 -14.114 1.00 63.43 H new ATOM 1302 N ARG A 86 1.757 2.711 -11.674 1.00 35.33 N ATOM 1303 CA ARG A 86 1.059 1.453 -11.353 1.00 52.33 C ATOM 1304 C ARG A 86 1.686 0.802 -10.093 1.00 60.22 C ATOM 1305 O ARG A 86 2.917 0.695 -9.998 1.00 45.42 O ATOM 1306 CB ARG A 86 1.139 0.480 -12.583 1.00 5.20 C ATOM 1307 CG ARG A 86 -0.159 0.298 -13.405 1.00 44.40 C ATOM 1308 CD ARG A 86 -0.718 1.604 -13.989 1.00 74.33 C ATOM 1309 NE ARG A 86 -1.855 1.339 -14.884 1.00 11.24 N ATOM 1310 CZ ARG A 86 -2.767 2.240 -15.285 1.00 15.32 C ATOM 1311 NH1 ARG A 86 -2.718 3.512 -14.881 1.00 11.03 N1+ ATOM 1312 NH2 ARG A 86 -3.756 1.845 -16.077 1.00 51.52 N ATOM 0 H ARG A 86 2.204 2.697 -12.591 1.00 35.33 H new ATOM 0 HA ARG A 86 0.011 1.663 -11.140 1.00 52.33 H new ATOM 0 HB2 ARG A 86 1.919 0.841 -13.253 1.00 5.20 H new ATOM 0 HB3 ARG A 86 1.455 -0.499 -12.223 1.00 5.20 H new ATOM 0 HG2 ARG A 86 0.034 -0.399 -14.220 1.00 44.40 H new ATOM 0 HG3 ARG A 86 -0.918 -0.158 -12.769 1.00 44.40 H new ATOM 0 HD2 ARG A 86 -1.034 2.262 -13.180 1.00 74.33 H new ATOM 0 HD3 ARG A 86 0.066 2.126 -14.537 1.00 74.33 H new ATOM 0 HE ARG A 86 -1.960 0.386 -15.231 1.00 11.24 H new ATOM 0 HH11 ARG A 86 -1.975 3.819 -14.253 1.00 11.03 H new ATOM 0 HH12 ARG A 86 -3.423 4.176 -15.201 1.00 11.03 H new ATOM 0 HH21 ARG A 86 -3.815 0.870 -16.372 1.00 51.52 H new ATOM 0 HH22 ARG A 86 -4.457 2.516 -16.391 1.00 51.52 H new ATOM 1326 N LEU A 87 0.822 0.357 -9.157 1.00 52.23 N ATOM 1327 CA LEU A 87 1.230 -0.221 -7.862 1.00 35.35 C ATOM 1328 C LEU A 87 2.131 -1.450 -8.043 1.00 4.43 C ATOM 1329 O LEU A 87 3.251 -1.456 -7.550 1.00 70.10 O ATOM 1330 CB LEU A 87 -0.033 -0.570 -7.018 1.00 71.12 C ATOM 1331 CG LEU A 87 0.160 -0.892 -5.482 1.00 12.14 C ATOM 1332 CD1 LEU A 87 -1.175 -0.741 -4.736 1.00 51.01 C ATOM 1333 CD2 LEU A 87 0.742 -2.304 -5.211 1.00 40.12 C ATOM 0 H LEU A 87 -0.190 0.390 -9.282 1.00 52.23 H new ATOM 0 HA LEU A 87 1.818 0.525 -7.327 1.00 35.35 H new ATOM 0 HB2 LEU A 87 -0.728 0.266 -7.098 1.00 71.12 H new ATOM 0 HB3 LEU A 87 -0.515 -1.431 -7.481 1.00 71.12 H new ATOM 0 HG LEU A 87 0.889 -0.171 -5.113 1.00 12.14 H new ATOM 0 HD11 LEU A 87 -1.029 -0.965 -3.679 1.00 51.01 H new ATOM 0 HD12 LEU A 87 -1.538 0.281 -4.843 1.00 51.01 H new ATOM 0 HD13 LEU A 87 -1.906 -1.432 -5.156 1.00 51.01 H new ATOM 0 HD21 LEU A 87 0.847 -2.454 -4.137 1.00 40.12 H new ATOM 0 HD22 LEU A 87 0.070 -3.059 -5.619 1.00 40.12 H new ATOM 0 HD23 LEU A 87 1.719 -2.392 -5.687 1.00 40.12 H new ATOM 1345 N ALA A 88 1.623 -2.482 -8.749 1.00 11.20 N ATOM 1346 CA ALA A 88 2.325 -3.780 -8.874 1.00 54.51 C ATOM 1347 C ALA A 88 3.590 -3.677 -9.733 1.00 72.31 C ATOM 1348 O ALA A 88 4.485 -4.501 -9.605 1.00 71.01 O ATOM 1349 CB ALA A 88 1.391 -4.871 -9.416 1.00 4.35 C ATOM 0 H ALA A 88 0.730 -2.443 -9.241 1.00 11.20 H new ATOM 0 HA ALA A 88 2.637 -4.062 -7.868 1.00 54.51 H new ATOM 0 HB1 ALA A 88 1.937 -5.811 -9.496 1.00 4.35 H new ATOM 0 HB2 ALA A 88 0.547 -4.998 -8.737 1.00 4.35 H new ATOM 0 HB3 ALA A 88 1.024 -4.580 -10.400 1.00 4.35 H new ATOM 1355 N ASP A 89 3.644 -2.662 -10.606 1.00 21.05 N ATOM 1356 CA ASP A 89 4.838 -2.371 -11.422 1.00 73.42 C ATOM 1357 C ASP A 89 5.945 -1.755 -10.555 1.00 74.44 C ATOM 1358 O ASP A 89 7.119 -2.122 -10.675 1.00 30.21 O ATOM 1359 CB ASP A 89 4.469 -1.431 -12.595 1.00 52.41 C ATOM 1360 CG ASP A 89 3.606 -2.128 -13.654 1.00 34.03 C ATOM 1361 OD1 ASP A 89 2.435 -2.430 -13.363 1.00 34.35 O ATOM 1362 OD2 ASP A 89 4.102 -2.403 -14.764 1.00 52.34 O1- ATOM 0 H ASP A 89 2.868 -2.021 -10.768 1.00 21.05 H new ATOM 0 HA ASP A 89 5.214 -3.306 -11.837 1.00 73.42 H new ATOM 0 HB2 ASP A 89 3.934 -0.564 -12.208 1.00 52.41 H new ATOM 0 HB3 ASP A 89 5.382 -1.060 -13.061 1.00 52.41 H new ATOM 1367 N PHE A 90 5.547 -0.814 -9.686 1.00 40.31 N ATOM 1368 CA PHE A 90 6.449 -0.187 -8.713 1.00 64.41 C ATOM 1369 C PHE A 90 6.924 -1.228 -7.675 1.00 55.44 C ATOM 1370 O PHE A 90 8.108 -1.287 -7.349 1.00 71.35 O ATOM 1371 CB PHE A 90 5.752 1.020 -8.027 1.00 13.53 C ATOM 1372 CG PHE A 90 6.597 1.702 -6.953 1.00 70.33 C ATOM 1373 CD1 PHE A 90 7.824 2.290 -7.275 1.00 34.25 C ATOM 1374 CD2 PHE A 90 6.190 1.718 -5.617 1.00 61.20 C ATOM 1375 CE1 PHE A 90 8.600 2.892 -6.302 1.00 71.14 C ATOM 1376 CE2 PHE A 90 6.962 2.325 -4.649 1.00 55.13 C ATOM 1377 CZ PHE A 90 8.176 2.897 -4.987 1.00 2.52 C ATOM 0 H PHE A 90 4.589 -0.467 -9.639 1.00 40.31 H new ATOM 0 HA PHE A 90 7.328 0.190 -9.237 1.00 64.41 H new ATOM 0 HB2 PHE A 90 5.490 1.755 -8.788 1.00 13.53 H new ATOM 0 HB3 PHE A 90 4.819 0.679 -7.578 1.00 13.53 H new ATOM 0 HD1 PHE A 90 8.170 2.274 -8.298 1.00 34.25 H new ATOM 0 HD2 PHE A 90 5.258 1.249 -5.338 1.00 61.20 H new ATOM 0 HE1 PHE A 90 9.537 3.358 -6.570 1.00 71.14 H new ATOM 0 HE2 PHE A 90 6.619 2.354 -3.625 1.00 55.13 H new ATOM 0 HZ PHE A 90 8.792 3.347 -4.223 1.00 2.52 H new ATOM 1387 N ALA A 91 5.994 -2.073 -7.217 1.00 44.42 N ATOM 1388 CA ALA A 91 6.266 -3.112 -6.212 1.00 12.33 C ATOM 1389 C ALA A 91 7.183 -4.205 -6.791 1.00 0.10 C ATOM 1390 O ALA A 91 8.022 -4.767 -6.079 1.00 73.13 O ATOM 1391 CB ALA A 91 4.941 -3.700 -5.707 1.00 43.22 C ATOM 0 H ALA A 91 5.025 -2.057 -7.534 1.00 44.42 H new ATOM 0 HA ALA A 91 6.790 -2.665 -5.367 1.00 12.33 H new ATOM 0 HB1 ALA A 91 5.145 -4.470 -4.963 1.00 43.22 H new ATOM 0 HB2 ALA A 91 4.340 -2.910 -5.257 1.00 43.22 H new ATOM 0 HB3 ALA A 91 4.396 -4.139 -6.543 1.00 43.22 H new ATOM 1397 N ALA A 92 7.027 -4.472 -8.094 1.00 44.44 N ATOM 1398 CA ALA A 92 7.880 -5.426 -8.818 1.00 0.22 C ATOM 1399 C ALA A 92 9.295 -4.868 -9.013 1.00 24.23 C ATOM 1400 O ALA A 92 10.281 -5.601 -8.879 1.00 22.24 O ATOM 1401 CB ALA A 92 7.253 -5.789 -10.164 1.00 12.21 C ATOM 0 H ALA A 92 6.310 -4.036 -8.674 1.00 44.44 H new ATOM 0 HA ALA A 92 7.959 -6.331 -8.216 1.00 0.22 H new ATOM 0 HB1 ALA A 92 7.897 -6.496 -10.687 1.00 12.21 H new ATOM 0 HB2 ALA A 92 6.275 -6.242 -10.000 1.00 12.21 H new ATOM 0 HB3 ALA A 92 7.139 -4.888 -10.767 1.00 12.21 H new ATOM 1407 N THR A 93 9.385 -3.553 -9.298 1.00 0.21 N ATOM 1408 CA THR A 93 10.674 -2.885 -9.587 1.00 51.10 C ATOM 1409 C THR A 93 11.453 -2.576 -8.285 1.00 21.53 C ATOM 1410 O THR A 93 12.621 -2.177 -8.346 1.00 35.52 O ATOM 1411 CB THR A 93 10.485 -1.582 -10.459 1.00 63.43 C ATOM 1412 OG1 THR A 93 11.694 -1.296 -11.184 1.00 62.22 O ATOM 1413 CG2 THR A 93 10.110 -0.343 -9.627 1.00 1.34 C ATOM 0 H THR A 93 8.579 -2.930 -9.335 1.00 0.21 H new ATOM 0 HA THR A 93 11.268 -3.584 -10.177 1.00 51.10 H new ATOM 0 HB THR A 93 9.658 -1.788 -11.139 1.00 63.43 H new ATOM 0 HG1 THR A 93 12.469 -1.465 -10.608 1.00 62.22 H new ATOM 0 HG21 THR A 93 9.995 0.517 -10.287 1.00 1.34 H new ATOM 0 HG22 THR A 93 9.172 -0.527 -9.103 1.00 1.34 H new ATOM 0 HG23 THR A 93 10.897 -0.141 -8.901 1.00 1.34 H new ATOM 1421 N LEU A 94 10.798 -2.755 -7.110 1.00 22.25 N ATOM 1422 CA LEU A 94 11.467 -2.622 -5.797 1.00 5.30 C ATOM 1423 C LEU A 94 12.541 -3.701 -5.606 1.00 63.41 C ATOM 1424 O LEU A 94 12.407 -4.832 -6.098 1.00 51.23 O ATOM 1425 CB LEU A 94 10.458 -2.686 -4.612 1.00 35.43 C ATOM 1426 CG LEU A 94 9.455 -1.503 -4.505 1.00 1.41 C ATOM 1427 CD1 LEU A 94 8.522 -1.672 -3.294 1.00 10.34 C ATOM 1428 CD2 LEU A 94 10.193 -0.151 -4.463 1.00 72.11 C ATOM 0 H LEU A 94 9.808 -2.992 -7.048 1.00 22.25 H new ATOM 0 HA LEU A 94 11.938 -1.639 -5.794 1.00 5.30 H new ATOM 0 HB2 LEU A 94 9.889 -3.612 -4.695 1.00 35.43 H new ATOM 0 HB3 LEU A 94 11.024 -2.742 -3.682 1.00 35.43 H new ATOM 0 HG LEU A 94 8.834 -1.511 -5.401 1.00 1.41 H new ATOM 0 HD11 LEU A 94 7.832 -0.829 -3.246 1.00 10.34 H new ATOM 0 HD12 LEU A 94 7.957 -2.598 -3.397 1.00 10.34 H new ATOM 0 HD13 LEU A 94 9.115 -1.708 -2.380 1.00 10.34 H new ATOM 0 HD21 LEU A 94 9.466 0.658 -4.388 1.00 72.11 H new ATOM 0 HD22 LEU A 94 10.856 -0.125 -3.598 1.00 72.11 H new ATOM 0 HD23 LEU A 94 10.780 -0.028 -5.373 1.00 72.11 H new ATOM 1440 N ARG A 95 13.592 -3.330 -4.872 1.00 33.33 N ATOM 1441 CA ARG A 95 14.725 -4.210 -4.581 1.00 42.55 C ATOM 1442 C ARG A 95 15.186 -3.945 -3.140 1.00 0.13 C ATOM 1443 O ARG A 95 15.127 -2.800 -2.676 1.00 74.40 O ATOM 1444 CB ARG A 95 15.866 -3.954 -5.605 1.00 11.44 C ATOM 1445 CG ARG A 95 16.955 -5.044 -5.631 1.00 3.42 C ATOM 1446 CD ARG A 95 18.031 -4.777 -6.694 1.00 31.42 C ATOM 1447 NE ARG A 95 18.996 -5.884 -6.814 1.00 14.40 N ATOM 1448 CZ ARG A 95 20.334 -5.775 -6.738 1.00 34.01 C ATOM 1449 NH1 ARG A 95 20.916 -4.597 -6.516 1.00 45.31 N1+ ATOM 1450 NH2 ARG A 95 21.085 -6.850 -6.901 1.00 30.53 N ATOM 0 H ARG A 95 13.681 -2.402 -4.459 1.00 33.33 H new ATOM 0 HA ARG A 95 14.435 -5.257 -4.671 1.00 42.55 H new ATOM 0 HB2 ARG A 95 15.431 -3.868 -6.601 1.00 11.44 H new ATOM 0 HB3 ARG A 95 16.333 -2.996 -5.378 1.00 11.44 H new ATOM 0 HG2 ARG A 95 17.426 -5.106 -4.650 1.00 3.42 H new ATOM 0 HG3 ARG A 95 16.491 -6.011 -5.823 1.00 3.42 H new ATOM 0 HD2 ARG A 95 17.551 -4.613 -7.659 1.00 31.42 H new ATOM 0 HD3 ARG A 95 18.565 -3.860 -6.443 1.00 31.42 H new ATOM 0 HE ARG A 95 18.615 -6.817 -6.969 1.00 14.40 H new ATOM 0 HH11 ARG A 95 20.345 -3.760 -6.401 1.00 45.31 H new ATOM 0 HH12 ARG A 95 21.932 -4.533 -6.461 1.00 45.31 H new ATOM 0 HH21 ARG A 95 20.649 -7.754 -7.083 1.00 30.53 H new ATOM 0 HH22 ARG A 95 22.101 -6.776 -6.845 1.00 30.53 H new ATOM 1464 N LYS A 96 15.636 -5.004 -2.445 1.00 73.11 N ATOM 1465 CA LYS A 96 16.053 -4.927 -1.038 1.00 72.24 C ATOM 1466 C LYS A 96 17.308 -4.068 -0.868 1.00 33.53 C ATOM 1467 O LYS A 96 18.179 -4.014 -1.742 1.00 35.13 O ATOM 1468 CB LYS A 96 16.323 -6.336 -0.457 1.00 3.24 C ATOM 1469 CG LYS A 96 15.110 -7.279 -0.465 1.00 43.30 C ATOM 1470 CD LYS A 96 15.431 -8.639 0.187 1.00 3.25 C ATOM 1471 CE LYS A 96 14.248 -9.603 0.139 1.00 62.43 C ATOM 1472 NZ LYS A 96 14.568 -10.909 0.775 1.00 22.24 N1+ ATOM 0 H LYS A 96 15.720 -5.938 -2.846 1.00 73.11 H new ATOM 0 HA LYS A 96 15.231 -4.463 -0.493 1.00 72.24 H new ATOM 0 HB2 LYS A 96 17.130 -6.799 -1.025 1.00 3.24 H new ATOM 0 HB3 LYS A 96 16.676 -6.229 0.569 1.00 3.24 H new ATOM 0 HG2 LYS A 96 14.282 -6.809 0.066 1.00 43.30 H new ATOM 0 HG3 LYS A 96 14.781 -7.438 -1.492 1.00 43.30 H new ATOM 0 HD2 LYS A 96 16.284 -9.090 -0.321 1.00 3.25 H new ATOM 0 HD3 LYS A 96 15.725 -8.481 1.225 1.00 3.25 H new ATOM 0 HE2 LYS A 96 13.393 -9.153 0.644 1.00 62.43 H new ATOM 0 HE3 LYS A 96 13.955 -9.767 -0.898 1.00 62.43 H new ATOM 0 HZ1 LYS A 96 13.738 -11.534 0.721 1.00 22.24 H new ATOM 0 HZ2 LYS A 96 15.367 -11.351 0.277 1.00 22.24 H new ATOM 0 HZ3 LYS A 96 14.822 -10.757 1.772 1.00 22.24 H new ATOM 1486 N THR A 97 17.369 -3.415 0.280 1.00 64.33 N ATOM 1487 CA THR A 97 18.516 -2.637 0.726 1.00 24.42 C ATOM 1488 C THR A 97 19.447 -3.561 1.549 1.00 43.32 C ATOM 1489 O THR A 97 18.968 -4.558 2.109 1.00 4.33 O ATOM 1490 CB THR A 97 18.001 -1.460 1.615 1.00 24.15 C ATOM 1491 OG1 THR A 97 16.887 -0.827 0.969 1.00 55.25 O ATOM 1492 CG2 THR A 97 19.073 -0.402 1.884 1.00 60.14 C ATOM 0 H THR A 97 16.599 -3.410 0.949 1.00 64.33 H new ATOM 0 HA THR A 97 19.068 -2.233 -0.123 1.00 24.42 H new ATOM 0 HB THR A 97 17.712 -1.891 2.574 1.00 24.15 H new ATOM 0 HG1 THR A 97 16.562 -0.089 1.526 1.00 55.25 H new ATOM 0 HG21 THR A 97 18.655 0.389 2.506 1.00 60.14 H new ATOM 0 HG22 THR A 97 19.917 -0.862 2.399 1.00 60.14 H new ATOM 0 HG23 THR A 97 19.412 0.021 0.938 1.00 60.14 H new