USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 413 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 25 THR OG1 : rot -90:sc= 0.631 USER MOD Set 1.2: A 28 GLN : amide:sc= 1.78 K(o=2.4,f=-0.035) USER MOD Single : A 23 THR OG1 : rot -27:sc= 0.0384 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.422 X(o=-0.42,f=-0.42) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= -0.364 USER MOD Single : A 40 SER OG : rot -72:sc= 2.57 USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.231 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 MET CE :methyl -157:sc= -1.01 (180deg=-1.66) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 52 HIS :FLIP no HD1:sc= -0.0916 F(o=-0.81,f=-0.092) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 152:sc= -0.724 (180deg=-1.93!) USER MOD Single : A 62 GLN : amide:sc= -0.287 X(o=-0.29,f=-0.16) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 ASN : amide:sc= -2.1! C(o=-2.1!,f=-2.3!) USER MOD Single : A 68 THR OG1 : rot 72:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 301 N THR A 23 10.437 -6.962 -9.927 1.00 0.00 N ATOM 302 CA THR A 23 9.611 -5.820 -10.298 1.00 0.00 C ATOM 303 C THR A 23 8.215 -5.934 -9.696 1.00 0.00 C ATOM 304 O THR A 23 7.889 -6.926 -9.044 1.00 0.00 O ATOM 305 CB THR A 23 9.489 -5.687 -11.827 1.00 0.00 C ATOM 306 OG1 THR A 23 8.859 -6.852 -12.372 1.00 0.00 O ATOM 307 CG2 THR A 23 10.858 -5.500 -12.465 1.00 0.00 C ATOM 0 HA THR A 23 10.104 -4.932 -9.903 1.00 0.00 H new ATOM 0 HB THR A 23 8.880 -4.810 -12.045 1.00 0.00 H new ATOM 0 HG1 THR A 23 9.027 -7.619 -11.786 1.00 0.00 H new ATOM 0 HG21 THR A 23 10.746 -5.408 -13.545 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.323 -4.597 -12.070 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.486 -6.361 -12.237 1.00 0.00 H new ATOM 315 N ILE A 24 7.394 -4.913 -9.920 1.00 0.00 N ATOM 316 CA ILE A 24 6.032 -4.901 -9.401 1.00 0.00 C ATOM 317 C ILE A 24 5.017 -4.727 -10.526 1.00 0.00 C ATOM 318 O ILE A 24 5.341 -4.214 -11.597 1.00 0.00 O ATOM 319 CB ILE A 24 5.833 -3.776 -8.368 1.00 0.00 C ATOM 320 CG1 ILE A 24 6.884 -3.880 -7.260 1.00 0.00 C ATOM 321 CG2 ILE A 24 4.431 -3.837 -7.782 1.00 0.00 C ATOM 322 CD1 ILE A 24 6.793 -2.773 -6.234 1.00 0.00 C ATOM 0 H ILE A 24 7.648 -4.084 -10.457 1.00 0.00 H new ATOM 0 HA ILE A 24 5.871 -5.863 -8.914 1.00 0.00 H new ATOM 0 HB ILE A 24 5.954 -2.816 -8.870 1.00 0.00 H new ATOM 0 HG12 ILE A 24 6.775 -4.841 -6.756 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.877 -3.866 -7.710 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.306 -3.036 -7.054 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.698 -3.720 -8.580 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.283 -4.799 -7.292 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.568 -2.911 -5.480 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.932 -1.810 -6.725 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.813 -2.799 -5.757 1.00 0.00 H new ATOM 334 N THR A 25 3.784 -5.157 -10.275 1.00 0.00 N ATOM 335 CA THR A 25 2.720 -5.049 -11.265 1.00 0.00 C ATOM 336 C THR A 25 1.688 -4.007 -10.851 1.00 0.00 C ATOM 337 O THR A 25 1.518 -3.700 -9.671 1.00 0.00 O ATOM 338 CB THR A 25 2.012 -6.400 -11.478 1.00 0.00 C ATOM 339 OG1 THR A 25 1.698 -6.994 -10.214 1.00 0.00 O ATOM 340 CG2 THR A 25 2.886 -7.348 -12.286 1.00 0.00 C ATOM 0 H THR A 25 3.498 -5.584 -9.394 1.00 0.00 H new ATOM 0 HA THR A 25 3.188 -4.741 -12.200 1.00 0.00 H new ATOM 0 HB THR A 25 1.091 -6.218 -12.032 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.445 -7.558 -9.923 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.365 -8.295 -12.423 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.099 -6.906 -13.260 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.822 -7.522 -11.755 1.00 0.00 H new ATOM 348 N PRO A 26 0.980 -3.447 -11.844 1.00 0.00 N ATOM 349 CA PRO A 26 -0.050 -2.431 -11.607 1.00 0.00 C ATOM 350 C PRO A 26 -1.283 -3.005 -10.918 1.00 0.00 C ATOM 351 O PRO A 26 -2.137 -2.263 -10.435 1.00 0.00 O ATOM 352 CB PRO A 26 -0.400 -1.946 -13.015 1.00 0.00 C ATOM 353 CG PRO A 26 -0.056 -3.089 -13.906 1.00 0.00 C ATOM 354 CD PRO A 26 1.130 -3.764 -13.274 1.00 0.00 C ATOM 0 HA PRO A 26 0.302 -1.640 -10.945 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.456 -1.687 -13.093 1.00 0.00 H new ATOM 0 HB3 PRO A 26 0.168 -1.054 -13.279 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.895 -3.779 -13.997 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.182 -2.742 -14.911 1.00 0.00 H new ATOM 0 HD2 PRO A 26 1.121 -4.840 -13.450 1.00 0.00 H new ATOM 0 HD3 PRO A 26 2.070 -3.383 -13.674 1.00 0.00 H new ATOM 362 N GLU A 27 -1.370 -4.331 -10.878 1.00 0.00 N ATOM 363 CA GLU A 27 -2.500 -5.004 -10.249 1.00 0.00 C ATOM 364 C GLU A 27 -2.168 -5.396 -8.812 1.00 0.00 C ATOM 365 O GLU A 27 -3.063 -5.588 -7.989 1.00 0.00 O ATOM 366 CB GLU A 27 -2.894 -6.246 -11.050 1.00 0.00 C ATOM 367 CG GLU A 27 -3.213 -5.955 -12.507 1.00 0.00 C ATOM 368 CD GLU A 27 -3.836 -7.141 -13.216 1.00 0.00 C ATOM 369 OE1 GLU A 27 -5.067 -7.321 -13.102 1.00 0.00 O ATOM 370 OE2 GLU A 27 -3.094 -7.890 -13.886 1.00 0.00 O ATOM 0 H GLU A 27 -0.671 -4.960 -11.274 1.00 0.00 H new ATOM 0 HA GLU A 27 -3.340 -4.310 -10.234 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -2.082 -6.971 -11.003 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.763 -6.709 -10.582 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.893 -5.105 -12.563 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.298 -5.667 -13.025 1.00 0.00 H new ATOM 377 N GLN A 28 -0.877 -5.513 -8.520 1.00 0.00 N ATOM 378 CA GLN A 28 -0.428 -5.884 -7.183 1.00 0.00 C ATOM 379 C GLN A 28 -0.334 -4.658 -6.281 1.00 0.00 C ATOM 380 O GLN A 28 -0.694 -4.712 -5.104 1.00 0.00 O ATOM 381 CB GLN A 28 0.931 -6.584 -7.255 1.00 0.00 C ATOM 382 CG GLN A 28 0.834 -8.069 -7.567 1.00 0.00 C ATOM 383 CD GLN A 28 2.193 -8.722 -7.722 1.00 0.00 C ATOM 384 OE1 GLN A 28 2.927 -8.439 -8.670 1.00 0.00 O ATOM 385 NE2 GLN A 28 2.538 -9.602 -6.789 1.00 0.00 N ATOM 0 H GLN A 28 -0.124 -5.357 -9.190 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.161 -6.570 -6.758 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.540 -6.100 -8.018 1.00 0.00 H new ATOM 0 HB3 GLN A 28 1.448 -6.454 -6.305 1.00 0.00 H new ATOM 0 HG2 GLN A 28 0.284 -8.569 -6.770 1.00 0.00 H new ATOM 0 HG3 GLN A 28 0.262 -8.207 -8.484 1.00 0.00 H new ATOM 0 HE21 GLN A 28 1.900 -9.807 -6.020 1.00 0.00 H new ATOM 0 HE22 GLN A 28 3.441 -10.073 -6.841 1.00 0.00 H new ATOM 394 N LEU A 29 0.151 -3.555 -6.839 1.00 0.00 N ATOM 395 CA LEU A 29 0.293 -2.314 -6.084 1.00 0.00 C ATOM 396 C LEU A 29 -1.002 -1.970 -5.354 1.00 0.00 C ATOM 397 O LEU A 29 -1.004 -1.759 -4.142 1.00 0.00 O ATOM 398 CB LEU A 29 0.685 -1.168 -7.018 1.00 0.00 C ATOM 399 CG LEU A 29 2.183 -0.990 -7.270 1.00 0.00 C ATOM 400 CD1 LEU A 29 2.422 -0.329 -8.618 1.00 0.00 C ATOM 401 CD2 LEU A 29 2.818 -0.174 -6.153 1.00 0.00 C ATOM 0 H LEU A 29 0.453 -3.494 -7.811 1.00 0.00 H new ATOM 0 HA LEU A 29 1.080 -2.456 -5.343 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.191 -1.323 -7.977 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.294 -0.239 -6.604 1.00 0.00 H new ATOM 0 HG LEU A 29 2.650 -1.975 -7.284 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.493 -0.210 -8.780 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.002 -0.952 -9.408 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.942 0.650 -8.634 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.884 -0.057 -6.349 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.348 0.808 -6.107 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.678 -0.688 -5.202 1.00 0.00 H new ATOM 413 N GLU A 30 -2.100 -1.918 -6.101 1.00 0.00 N ATOM 414 CA GLU A 30 -3.401 -1.602 -5.523 1.00 0.00 C ATOM 415 C GLU A 30 -3.522 -2.166 -4.111 1.00 0.00 C ATOM 416 O GLU A 30 -3.802 -1.434 -3.161 1.00 0.00 O ATOM 417 CB GLU A 30 -4.523 -2.157 -6.403 1.00 0.00 C ATOM 418 CG GLU A 30 -4.244 -2.040 -7.892 1.00 0.00 C ATOM 419 CD GLU A 30 -5.511 -2.024 -8.724 1.00 0.00 C ATOM 420 OE1 GLU A 30 -6.389 -1.178 -8.451 1.00 0.00 O ATOM 421 OE2 GLU A 30 -5.626 -2.856 -9.648 1.00 0.00 O ATOM 0 H GLU A 30 -2.115 -2.090 -7.106 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.492 -0.517 -5.471 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.684 -3.206 -6.153 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.448 -1.629 -6.173 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.678 -1.128 -8.081 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.618 -2.875 -8.207 1.00 0.00 H new ATOM 428 N ILE A 31 -3.307 -3.471 -3.981 1.00 0.00 N ATOM 429 CA ILE A 31 -3.391 -4.133 -2.685 1.00 0.00 C ATOM 430 C ILE A 31 -2.431 -3.502 -1.682 1.00 0.00 C ATOM 431 O ILE A 31 -2.778 -3.296 -0.519 1.00 0.00 O ATOM 432 CB ILE A 31 -3.081 -5.637 -2.800 1.00 0.00 C ATOM 433 CG1 ILE A 31 -3.980 -6.286 -3.854 1.00 0.00 C ATOM 434 CG2 ILE A 31 -3.258 -6.319 -1.452 1.00 0.00 C ATOM 435 CD1 ILE A 31 -3.440 -7.596 -4.385 1.00 0.00 C ATOM 0 H ILE A 31 -3.073 -4.090 -4.757 1.00 0.00 H new ATOM 0 HA ILE A 31 -4.415 -4.008 -2.332 1.00 0.00 H new ATOM 0 HB ILE A 31 -2.043 -5.756 -3.112 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.966 -6.457 -3.423 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.111 -5.593 -4.685 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.035 -7.382 -1.550 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.579 -5.871 -0.726 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -4.286 -6.194 -1.113 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -4.128 -7.999 -5.128 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -2.467 -7.428 -4.846 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.335 -8.306 -3.564 1.00 0.00 H new ATOM 447 N LEU A 32 -1.222 -3.197 -2.141 1.00 0.00 N ATOM 448 CA LEU A 32 -0.210 -2.587 -1.285 1.00 0.00 C ATOM 449 C LEU A 32 -0.650 -1.201 -0.825 1.00 0.00 C ATOM 450 O LEU A 32 -0.553 -0.868 0.357 1.00 0.00 O ATOM 451 CB LEU A 32 1.124 -2.491 -2.028 1.00 0.00 C ATOM 452 CG LEU A 32 1.647 -3.792 -2.639 1.00 0.00 C ATOM 453 CD1 LEU A 32 2.909 -3.532 -3.446 1.00 0.00 C ATOM 454 CD2 LEU A 32 1.910 -4.824 -1.552 1.00 0.00 C ATOM 0 H LEU A 32 -0.919 -3.362 -3.101 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.084 -3.219 -0.406 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.021 -1.754 -2.825 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.876 -2.110 -1.337 1.00 0.00 H new ATOM 0 HG LEU A 32 0.885 -4.188 -3.311 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.267 -4.469 -3.873 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.689 -2.828 -4.248 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.677 -3.113 -2.796 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.282 -5.743 -2.005 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.653 -4.437 -0.855 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.984 -5.032 -1.016 1.00 0.00 H new ATOM 466 N TYR A 33 -1.134 -0.397 -1.765 1.00 0.00 N ATOM 467 CA TYR A 33 -1.589 0.953 -1.456 1.00 0.00 C ATOM 468 C TYR A 33 -2.718 0.927 -0.431 1.00 0.00 C ATOM 469 O TYR A 33 -2.699 1.672 0.548 1.00 0.00 O ATOM 470 CB TYR A 33 -2.057 1.660 -2.730 1.00 0.00 C ATOM 471 CG TYR A 33 -0.932 2.278 -3.528 1.00 0.00 C ATOM 472 CD1 TYR A 33 -0.143 3.286 -2.987 1.00 0.00 C ATOM 473 CD2 TYR A 33 -0.658 1.855 -4.823 1.00 0.00 C ATOM 474 CE1 TYR A 33 0.886 3.855 -3.713 1.00 0.00 C ATOM 475 CE2 TYR A 33 0.370 2.417 -5.555 1.00 0.00 C ATOM 476 CZ TYR A 33 1.139 3.416 -4.996 1.00 0.00 C ATOM 477 OH TYR A 33 2.163 3.979 -5.723 1.00 0.00 O ATOM 0 H TYR A 33 -1.221 -0.657 -2.747 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.750 1.503 -1.030 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.587 0.944 -3.359 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -2.771 2.439 -2.462 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.337 3.631 -1.982 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.259 1.074 -5.265 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.489 4.639 -3.278 1.00 0.00 H new ATOM 0 HE2 TYR A 33 0.570 2.076 -6.560 1.00 0.00 H new ATOM 0 HH TYR A 33 2.208 3.556 -6.606 1.00 0.00 H new ATOM 487 N GLN A 34 -3.701 0.062 -0.665 1.00 0.00 N ATOM 488 CA GLN A 34 -4.839 -0.062 0.238 1.00 0.00 C ATOM 489 C GLN A 34 -4.383 -0.463 1.637 1.00 0.00 C ATOM 490 O GLN A 34 -4.949 -0.020 2.637 1.00 0.00 O ATOM 491 CB GLN A 34 -5.835 -1.090 -0.302 1.00 0.00 C ATOM 492 CG GLN A 34 -6.865 -0.500 -1.251 1.00 0.00 C ATOM 493 CD GLN A 34 -7.621 0.664 -0.641 1.00 0.00 C ATOM 494 OE1 GLN A 34 -7.647 1.763 -1.197 1.00 0.00 O ATOM 495 NE2 GLN A 34 -8.242 0.430 0.509 1.00 0.00 N ATOM 0 H GLN A 34 -3.732 -0.562 -1.471 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.329 0.910 0.301 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -5.287 -1.878 -0.819 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -6.352 -1.558 0.536 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -6.366 -0.167 -2.161 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -7.573 -1.276 -1.541 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -8.195 -0.496 0.935 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -8.767 1.176 0.966 1.00 0.00 H new ATOM 504 N LYS A 35 -3.358 -1.306 1.700 1.00 0.00 N ATOM 505 CA LYS A 35 -2.824 -1.767 2.976 1.00 0.00 C ATOM 506 C LYS A 35 -1.947 -0.697 3.618 1.00 0.00 C ATOM 507 O LYS A 35 -1.766 -0.677 4.836 1.00 0.00 O ATOM 508 CB LYS A 35 -2.018 -3.053 2.780 1.00 0.00 C ATOM 509 CG LYS A 35 -2.860 -4.238 2.341 1.00 0.00 C ATOM 510 CD LYS A 35 -3.620 -4.845 3.509 1.00 0.00 C ATOM 511 CE LYS A 35 -4.719 -5.783 3.032 1.00 0.00 C ATOM 512 NZ LYS A 35 -5.700 -6.082 4.111 1.00 0.00 N ATOM 0 H LYS A 35 -2.880 -1.684 0.882 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.664 -1.970 3.641 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -1.241 -2.875 2.037 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.514 -3.302 3.714 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.565 -3.920 1.573 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.218 -4.995 1.891 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.928 -5.390 4.151 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.056 -4.050 4.114 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.237 -5.334 2.184 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.274 -6.713 2.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.432 -6.724 3.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.211 -6.534 4.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.143 -5.198 4.432 1.00 0.00 H new ATOM 526 N TYR A 36 -1.405 0.191 2.792 1.00 0.00 N ATOM 527 CA TYR A 36 -0.546 1.263 3.280 1.00 0.00 C ATOM 528 C TYR A 36 -1.376 2.421 3.826 1.00 0.00 C ATOM 529 O TYR A 36 -1.163 2.877 4.950 1.00 0.00 O ATOM 530 CB TYR A 36 0.369 1.761 2.159 1.00 0.00 C ATOM 531 CG TYR A 36 1.218 2.948 2.554 1.00 0.00 C ATOM 532 CD1 TYR A 36 2.402 2.777 3.260 1.00 0.00 C ATOM 533 CD2 TYR A 36 0.836 4.242 2.219 1.00 0.00 C ATOM 534 CE1 TYR A 36 3.180 3.859 3.623 1.00 0.00 C ATOM 535 CE2 TYR A 36 1.609 5.330 2.577 1.00 0.00 C ATOM 536 CZ TYR A 36 2.780 5.133 3.279 1.00 0.00 C ATOM 537 OH TYR A 36 3.553 6.214 3.637 1.00 0.00 O ATOM 0 H TYR A 36 -1.545 0.190 1.782 1.00 0.00 H new ATOM 0 HA TYR A 36 0.065 0.865 4.090 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.022 0.946 1.845 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.241 2.032 1.297 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.720 1.781 3.530 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -0.080 4.400 1.670 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.097 3.708 4.173 1.00 0.00 H new ATOM 0 HE2 TYR A 36 1.298 6.329 2.309 1.00 0.00 H new ATOM 0 HH TYR A 36 3.130 7.038 3.317 1.00 0.00 H new ATOM 547 N LEU A 37 -2.324 2.891 3.023 1.00 0.00 N ATOM 548 CA LEU A 37 -3.189 3.995 3.424 1.00 0.00 C ATOM 549 C LEU A 37 -3.762 3.759 4.818 1.00 0.00 C ATOM 550 O LEU A 37 -3.879 4.687 5.618 1.00 0.00 O ATOM 551 CB LEU A 37 -4.325 4.171 2.416 1.00 0.00 C ATOM 552 CG LEU A 37 -3.907 4.530 0.989 1.00 0.00 C ATOM 553 CD1 LEU A 37 -4.990 4.131 -0.001 1.00 0.00 C ATOM 554 CD2 LEU A 37 -3.604 6.017 0.880 1.00 0.00 C ATOM 0 H LEU A 37 -2.513 2.525 2.090 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.589 4.905 3.447 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.901 3.246 2.383 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -4.993 4.949 2.784 1.00 0.00 H new ATOM 0 HG LEU A 37 -3.000 3.976 0.747 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.675 4.394 -1.011 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.158 3.056 0.058 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -5.914 4.657 0.239 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.308 6.254 -0.142 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.493 6.590 1.143 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -2.793 6.274 1.561 1.00 0.00 H new ATOM 566 N LEU A 38 -4.117 2.510 5.102 1.00 0.00 N ATOM 567 CA LEU A 38 -4.676 2.151 6.401 1.00 0.00 C ATOM 568 C LEU A 38 -3.570 1.806 7.393 1.00 0.00 C ATOM 569 O LEU A 38 -3.671 2.113 8.581 1.00 0.00 O ATOM 570 CB LEU A 38 -5.634 0.967 6.255 1.00 0.00 C ATOM 571 CG LEU A 38 -5.000 -0.423 6.330 1.00 0.00 C ATOM 572 CD1 LEU A 38 -4.926 -0.898 7.773 1.00 0.00 C ATOM 573 CD2 LEU A 38 -5.783 -1.413 5.480 1.00 0.00 C ATOM 0 H LEU A 38 -4.028 1.730 4.451 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.226 3.011 6.783 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -6.392 1.041 7.034 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -6.149 1.058 5.299 1.00 0.00 H new ATOM 0 HG LEU A 38 -3.985 -0.361 5.937 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -4.472 -1.889 7.807 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.322 -0.202 8.355 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -5.931 -0.945 8.193 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.318 -2.396 5.545 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -6.809 -1.472 5.843 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -5.784 -1.080 4.442 1.00 0.00 H new ATOM 585 N ASP A 39 -2.516 1.168 6.898 1.00 0.00 N ATOM 586 CA ASP A 39 -1.389 0.784 7.740 1.00 0.00 C ATOM 587 C ASP A 39 -0.065 1.151 7.077 1.00 0.00 C ATOM 588 O ASP A 39 0.424 0.433 6.205 1.00 0.00 O ATOM 589 CB ASP A 39 -1.430 -0.717 8.031 1.00 0.00 C ATOM 590 CG ASP A 39 -0.819 -1.064 9.374 1.00 0.00 C ATOM 591 OD1 ASP A 39 -0.758 -0.172 10.246 1.00 0.00 O ATOM 592 OD2 ASP A 39 -0.401 -2.227 9.554 1.00 0.00 O ATOM 0 H ASP A 39 -2.418 0.905 5.917 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.467 1.330 8.680 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.464 -1.061 8.006 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.898 -1.251 7.244 1.00 0.00 H new ATOM 597 N SER A 40 0.510 2.274 7.496 1.00 0.00 N ATOM 598 CA SER A 40 1.775 2.739 6.940 1.00 0.00 C ATOM 599 C SER A 40 2.927 2.454 7.898 1.00 0.00 C ATOM 600 O SER A 40 4.086 2.736 7.594 1.00 0.00 O ATOM 601 CB SER A 40 1.705 4.237 6.640 1.00 0.00 C ATOM 602 OG SER A 40 0.926 4.490 5.484 1.00 0.00 O ATOM 0 H SER A 40 0.120 2.879 8.219 1.00 0.00 H new ATOM 0 HA SER A 40 1.956 2.198 6.011 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.276 4.762 7.493 1.00 0.00 H new ATOM 0 HB3 SER A 40 2.712 4.630 6.497 1.00 0.00 H new ATOM 0 HG SER A 40 1.417 4.197 4.688 1.00 0.00 H new ATOM 608 N ASN A 41 2.600 1.892 9.057 1.00 0.00 N ATOM 609 CA ASN A 41 3.607 1.569 10.061 1.00 0.00 C ATOM 610 C ASN A 41 3.442 0.135 10.555 1.00 0.00 C ATOM 611 O ASN A 41 3.497 -0.146 11.752 1.00 0.00 O ATOM 612 CB ASN A 41 3.511 2.540 11.240 1.00 0.00 C ATOM 613 CG ASN A 41 4.392 3.761 11.057 1.00 0.00 C ATOM 614 OD1 ASN A 41 5.518 3.807 11.552 1.00 0.00 O ATOM 615 ND2 ASN A 41 3.882 4.756 10.342 1.00 0.00 N ATOM 0 H ASN A 41 1.646 1.651 9.324 1.00 0.00 H new ATOM 0 HA ASN A 41 4.589 1.665 9.598 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.475 2.858 11.362 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.796 2.024 12.157 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.428 5.603 10.184 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.944 4.674 9.951 1.00 0.00 H new ATOM 622 N PRO A 42 3.236 -0.796 9.611 1.00 0.00 N ATOM 623 CA PRO A 42 3.060 -2.217 9.925 1.00 0.00 C ATOM 624 C PRO A 42 4.348 -2.864 10.421 1.00 0.00 C ATOM 625 O PRO A 42 5.447 -2.387 10.133 1.00 0.00 O ATOM 626 CB PRO A 42 2.636 -2.826 8.587 1.00 0.00 C ATOM 627 CG PRO A 42 3.197 -1.907 7.557 1.00 0.00 C ATOM 628 CD PRO A 42 3.159 -0.532 8.164 1.00 0.00 C ATOM 0 HA PRO A 42 2.338 -2.371 10.727 1.00 0.00 H new ATOM 0 HB2 PRO A 42 3.027 -3.837 8.471 1.00 0.00 H new ATOM 0 HB3 PRO A 42 1.551 -2.893 8.509 1.00 0.00 H new ATOM 0 HG2 PRO A 42 4.217 -2.190 7.295 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.610 -1.945 6.639 1.00 0.00 H new ATOM 0 HD2 PRO A 42 3.993 0.081 7.822 1.00 0.00 H new ATOM 0 HD3 PRO A 42 2.244 -0.001 7.900 1.00 0.00 H new ATOM 636 N THR A 43 4.208 -3.955 11.168 1.00 0.00 N ATOM 637 CA THR A 43 5.360 -4.668 11.704 1.00 0.00 C ATOM 638 C THR A 43 5.790 -5.797 10.774 1.00 0.00 C ATOM 639 O THR A 43 5.024 -6.231 9.914 1.00 0.00 O ATOM 640 CB THR A 43 5.061 -5.252 13.098 1.00 0.00 C ATOM 641 OG1 THR A 43 6.206 -5.957 13.590 1.00 0.00 O ATOM 642 CG2 THR A 43 3.865 -6.191 13.045 1.00 0.00 C ATOM 0 H THR A 43 3.307 -4.364 11.415 1.00 0.00 H new ATOM 0 HA THR A 43 6.169 -3.942 11.788 1.00 0.00 H new ATOM 0 HB THR A 43 4.827 -4.427 13.771 1.00 0.00 H new ATOM 0 HG1 THR A 43 6.008 -6.324 14.477 1.00 0.00 H new ATOM 0 HG21 THR A 43 3.672 -6.591 14.040 1.00 0.00 H new ATOM 0 HG22 THR A 43 2.988 -5.644 12.698 1.00 0.00 H new ATOM 0 HG23 THR A 43 4.076 -7.011 12.359 1.00 0.00 H new ATOM 650 N ARG A 44 7.020 -6.268 10.953 1.00 0.00 N ATOM 651 CA ARG A 44 7.551 -7.347 10.128 1.00 0.00 C ATOM 652 C ARG A 44 6.494 -8.420 9.888 1.00 0.00 C ATOM 653 O ARG A 44 6.336 -8.913 8.771 1.00 0.00 O ATOM 654 CB ARG A 44 8.781 -7.968 10.794 1.00 0.00 C ATOM 655 CG ARG A 44 10.063 -7.188 10.553 1.00 0.00 C ATOM 656 CD ARG A 44 10.742 -7.618 9.262 1.00 0.00 C ATOM 657 NE ARG A 44 11.315 -8.958 9.364 1.00 0.00 N ATOM 658 CZ ARG A 44 12.232 -9.431 8.528 1.00 0.00 C ATOM 659 NH1 ARG A 44 12.678 -8.677 7.532 1.00 0.00 N ATOM 660 NH2 ARG A 44 12.705 -10.660 8.686 1.00 0.00 N ATOM 0 H ARG A 44 7.667 -5.920 11.661 1.00 0.00 H new ATOM 0 HA ARG A 44 7.840 -6.925 9.165 1.00 0.00 H new ATOM 0 HB2 ARG A 44 8.605 -8.039 11.867 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.909 -8.985 10.424 1.00 0.00 H new ATOM 0 HG2 ARG A 44 9.839 -6.122 10.510 1.00 0.00 H new ATOM 0 HG3 ARG A 44 10.744 -7.337 11.391 1.00 0.00 H new ATOM 0 HD2 ARG A 44 10.019 -7.594 8.447 1.00 0.00 H new ATOM 0 HD3 ARG A 44 11.528 -6.906 9.011 1.00 0.00 H new ATOM 0 HE ARG A 44 10.993 -9.564 10.119 1.00 0.00 H new ATOM 0 HH11 ARG A 44 12.317 -7.731 7.407 1.00 0.00 H new ATOM 0 HH12 ARG A 44 13.382 -9.043 6.891 1.00 0.00 H new ATOM 0 HH21 ARG A 44 12.364 -11.243 9.450 1.00 0.00 H new ATOM 0 HH22 ARG A 44 13.409 -11.022 8.043 1.00 0.00 H new ATOM 674 N LYS A 45 5.771 -8.778 10.945 1.00 0.00 N ATOM 675 CA LYS A 45 4.727 -9.791 10.850 1.00 0.00 C ATOM 676 C LYS A 45 3.755 -9.468 9.721 1.00 0.00 C ATOM 677 O LYS A 45 3.503 -10.299 8.849 1.00 0.00 O ATOM 678 CB LYS A 45 3.969 -9.897 12.176 1.00 0.00 C ATOM 679 CG LYS A 45 3.121 -11.152 12.293 1.00 0.00 C ATOM 680 CD LYS A 45 3.978 -12.384 12.532 1.00 0.00 C ATOM 681 CE LYS A 45 4.504 -12.429 13.958 1.00 0.00 C ATOM 682 NZ LYS A 45 5.433 -13.572 14.171 1.00 0.00 N ATOM 0 H LYS A 45 5.890 -8.381 11.877 1.00 0.00 H new ATOM 0 HA LYS A 45 5.203 -10.747 10.632 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.685 -9.875 12.997 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.327 -9.023 12.289 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.411 -11.037 13.112 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.538 -11.284 11.382 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.392 -13.281 12.331 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.815 -12.387 11.834 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.019 -11.495 14.185 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.667 -12.508 14.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.769 -13.567 15.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.935 -14.465 13.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.245 -13.484 13.527 1.00 0.00 H new ATOM 696 N MET A 46 3.212 -8.255 9.743 1.00 0.00 N ATOM 697 CA MET A 46 2.269 -7.821 8.718 1.00 0.00 C ATOM 698 C MET A 46 2.910 -7.870 7.334 1.00 0.00 C ATOM 699 O MET A 46 2.414 -8.548 6.434 1.00 0.00 O ATOM 700 CB MET A 46 1.777 -6.404 9.015 1.00 0.00 C ATOM 701 CG MET A 46 1.094 -6.268 10.367 1.00 0.00 C ATOM 702 SD MET A 46 -0.185 -7.512 10.626 1.00 0.00 S ATOM 703 CE MET A 46 -1.043 -7.449 9.055 1.00 0.00 C ATOM 0 H MET A 46 3.409 -7.555 10.459 1.00 0.00 H new ATOM 0 HA MET A 46 1.419 -8.503 8.730 1.00 0.00 H new ATOM 0 HB2 MET A 46 2.623 -5.718 8.974 1.00 0.00 H new ATOM 0 HB3 MET A 46 1.081 -6.099 8.233 1.00 0.00 H new ATOM 0 HG2 MET A 46 1.841 -6.350 11.157 1.00 0.00 H new ATOM 0 HG3 MET A 46 0.652 -5.275 10.448 1.00 0.00 H new ATOM 0 HE1 MET A 46 -2.059 -7.825 9.180 1.00 0.00 H new ATOM 0 HE2 MET A 46 -1.078 -6.419 8.701 1.00 0.00 H new ATOM 0 HE3 MET A 46 -0.515 -8.065 8.327 1.00 0.00 H new ATOM 713 N LEU A 47 4.012 -7.147 7.172 1.00 0.00 N ATOM 714 CA LEU A 47 4.720 -7.107 5.897 1.00 0.00 C ATOM 715 C LEU A 47 4.861 -8.508 5.309 1.00 0.00 C ATOM 716 O LEU A 47 4.928 -8.677 4.092 1.00 0.00 O ATOM 717 CB LEU A 47 6.102 -6.476 6.078 1.00 0.00 C ATOM 718 CG LEU A 47 6.118 -5.005 6.496 1.00 0.00 C ATOM 719 CD1 LEU A 47 7.517 -4.586 6.918 1.00 0.00 C ATOM 720 CD2 LEU A 47 5.614 -4.123 5.363 1.00 0.00 C ATOM 0 H LEU A 47 4.435 -6.580 7.907 1.00 0.00 H new ATOM 0 HA LEU A 47 4.138 -6.499 5.205 1.00 0.00 H new ATOM 0 HB2 LEU A 47 6.647 -7.052 6.826 1.00 0.00 H new ATOM 0 HB3 LEU A 47 6.649 -6.573 5.140 1.00 0.00 H new ATOM 0 HG LEU A 47 5.451 -4.882 7.349 1.00 0.00 H new ATOM 0 HD11 LEU A 47 7.509 -3.536 7.212 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.841 -5.197 7.761 1.00 0.00 H new ATOM 0 HD13 LEU A 47 8.205 -4.724 6.084 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.632 -3.080 5.678 1.00 0.00 H new ATOM 0 HD22 LEU A 47 6.255 -4.250 4.491 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.593 -4.407 5.107 1.00 0.00 H new ATOM 732 N ASP A 48 4.904 -9.508 6.182 1.00 0.00 N ATOM 733 CA ASP A 48 5.034 -10.895 5.749 1.00 0.00 C ATOM 734 C ASP A 48 3.732 -11.396 5.132 1.00 0.00 C ATOM 735 O ASP A 48 3.731 -11.980 4.048 1.00 0.00 O ATOM 736 CB ASP A 48 5.429 -11.785 6.929 1.00 0.00 C ATOM 737 CG ASP A 48 5.998 -13.118 6.484 1.00 0.00 C ATOM 738 OD1 ASP A 48 7.139 -13.137 5.976 1.00 0.00 O ATOM 739 OD2 ASP A 48 5.302 -14.142 6.644 1.00 0.00 O ATOM 0 H ASP A 48 4.851 -9.385 7.193 1.00 0.00 H new ATOM 0 HA ASP A 48 5.816 -10.941 4.991 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.166 -11.265 7.542 1.00 0.00 H new ATOM 0 HB3 ASP A 48 4.556 -11.958 7.558 1.00 0.00 H new ATOM 744 N HIS A 49 2.625 -11.165 5.831 1.00 0.00 N ATOM 745 CA HIS A 49 1.315 -11.593 5.351 1.00 0.00 C ATOM 746 C HIS A 49 0.960 -10.894 4.043 1.00 0.00 C ATOM 747 O HIS A 49 0.722 -11.544 3.025 1.00 0.00 O ATOM 748 CB HIS A 49 0.244 -11.305 6.404 1.00 0.00 C ATOM 749 CG HIS A 49 -1.107 -11.843 6.046 1.00 0.00 C ATOM 750 ND1 HIS A 49 -1.414 -13.187 6.077 1.00 0.00 N ATOM 751 CD2 HIS A 49 -2.236 -11.210 5.650 1.00 0.00 C ATOM 752 CE1 HIS A 49 -2.672 -13.357 5.714 1.00 0.00 C ATOM 753 NE2 HIS A 49 -3.194 -12.173 5.450 1.00 0.00 N ATOM 0 H HIS A 49 2.609 -10.684 6.731 1.00 0.00 H new ATOM 0 HA HIS A 49 1.355 -12.667 5.169 1.00 0.00 H new ATOM 0 HB2 HIS A 49 0.557 -11.735 7.356 1.00 0.00 H new ATOM 0 HB3 HIS A 49 0.170 -10.227 6.550 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -2.360 -10.146 5.516 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -3.187 -14.304 5.645 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -4.153 -12.002 5.147 1.00 0.00 H new ATOM 762 N ILE A 50 0.926 -9.566 4.078 1.00 0.00 N ATOM 763 CA ILE A 50 0.600 -8.779 2.895 1.00 0.00 C ATOM 764 C ILE A 50 1.384 -9.263 1.680 1.00 0.00 C ATOM 765 O ILE A 50 0.819 -9.470 0.606 1.00 0.00 O ATOM 766 CB ILE A 50 0.890 -7.283 3.116 1.00 0.00 C ATOM 767 CG1 ILE A 50 0.120 -6.766 4.333 1.00 0.00 C ATOM 768 CG2 ILE A 50 0.527 -6.484 1.873 1.00 0.00 C ATOM 769 CD1 ILE A 50 0.815 -5.630 5.050 1.00 0.00 C ATOM 0 H ILE A 50 1.120 -9.013 4.913 1.00 0.00 H new ATOM 0 HA ILE A 50 -0.467 -8.911 2.713 1.00 0.00 H new ATOM 0 HB ILE A 50 1.956 -7.159 3.305 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -0.867 -6.433 4.013 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -0.032 -7.588 5.033 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.738 -5.428 2.045 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.116 -6.839 1.027 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.533 -6.612 1.655 1.00 0.00 H new ATOM 0 HD11 ILE A 50 0.212 -5.314 5.902 1.00 0.00 H new ATOM 0 HD12 ILE A 50 1.792 -5.964 5.400 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.943 -4.792 4.365 1.00 0.00 H new ATOM 781 N ALA A 51 2.688 -9.444 1.858 1.00 0.00 N ATOM 782 CA ALA A 51 3.550 -9.908 0.777 1.00 0.00 C ATOM 783 C ALA A 51 3.181 -11.325 0.351 1.00 0.00 C ATOM 784 O ALA A 51 3.514 -11.759 -0.753 1.00 0.00 O ATOM 785 CB ALA A 51 5.010 -9.845 1.202 1.00 0.00 C ATOM 0 H ALA A 51 3.171 -9.277 2.740 1.00 0.00 H new ATOM 0 HA ALA A 51 3.404 -9.250 -0.079 1.00 0.00 H new ATOM 0 HB1 ALA A 51 5.642 -10.194 0.385 1.00 0.00 H new ATOM 0 HB2 ALA A 51 5.273 -8.817 1.450 1.00 0.00 H new ATOM 0 HB3 ALA A 51 5.162 -10.479 2.075 1.00 0.00 H new ATOM 791 N HIS A 52 2.494 -12.043 1.233 1.00 0.00 N ATOM 792 CA HIS A 52 2.080 -13.413 0.948 1.00 0.00 C ATOM 793 C HIS A 52 0.768 -13.433 0.169 1.00 0.00 C ATOM 794 O HIS A 52 0.543 -14.312 -0.662 1.00 0.00 O ATOM 795 CB HIS A 52 1.927 -14.203 2.247 1.00 0.00 C ATOM 796 CG HIS A 52 1.503 -15.624 2.038 1.00 0.00 C ATOM 797 ND1 HIS A 52 0.317 -16.146 1.648 1.00 0.00 N flip ATOM 798 CD2 HIS A 52 2.346 -16.698 2.235 1.00 0.00 C flip ATOM 799 CE1 HIS A 52 0.463 -17.511 1.616 1.00 0.00 C flip ATOM 800 NE2 HIS A 52 1.697 -17.818 1.973 1.00 0.00 N flip ATOM 0 H HIS A 52 2.212 -11.700 2.151 1.00 0.00 H new ATOM 0 HA HIS A 52 2.852 -13.880 0.337 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.876 -14.191 2.784 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.195 -13.704 2.882 1.00 0.00 H new ATOM 0 HD2 HIS A 52 3.376 -16.633 2.554 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -0.306 -18.218 1.343 1.00 0.00 H new ATOM 0 HE2 HIS A 52 2.083 -18.760 2.036 1.00 0.00 H new ATOM 809 N GLU A 53 -0.094 -12.459 0.445 1.00 0.00 N ATOM 810 CA GLU A 53 -1.383 -12.367 -0.229 1.00 0.00 C ATOM 811 C GLU A 53 -1.234 -11.721 -1.604 1.00 0.00 C ATOM 812 O GLU A 53 -1.897 -12.115 -2.563 1.00 0.00 O ATOM 813 CB GLU A 53 -2.371 -11.564 0.619 1.00 0.00 C ATOM 814 CG GLU A 53 -2.293 -10.064 0.389 1.00 0.00 C ATOM 815 CD GLU A 53 -3.426 -9.311 1.060 1.00 0.00 C ATOM 816 OE1 GLU A 53 -4.489 -9.923 1.295 1.00 0.00 O ATOM 817 OE2 GLU A 53 -3.248 -8.110 1.350 1.00 0.00 O ATOM 0 H GLU A 53 0.077 -11.723 1.130 1.00 0.00 H new ATOM 0 HA GLU A 53 -1.767 -13.378 -0.362 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.383 -11.904 0.401 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -2.185 -11.772 1.673 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -1.341 -9.691 0.766 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.312 -9.863 -0.682 1.00 0.00 H new ATOM 824 N VAL A 54 -0.358 -10.724 -1.690 1.00 0.00 N ATOM 825 CA VAL A 54 -0.121 -10.023 -2.946 1.00 0.00 C ATOM 826 C VAL A 54 0.721 -10.867 -3.896 1.00 0.00 C ATOM 827 O VAL A 54 0.675 -10.685 -5.112 1.00 0.00 O ATOM 828 CB VAL A 54 0.587 -8.675 -2.711 1.00 0.00 C ATOM 829 CG1 VAL A 54 0.468 -7.788 -3.941 1.00 0.00 C ATOM 830 CG2 VAL A 54 0.014 -7.980 -1.485 1.00 0.00 C ATOM 0 H VAL A 54 0.198 -10.384 -0.905 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.097 -9.840 -3.395 1.00 0.00 H new ATOM 0 HB VAL A 54 1.645 -8.866 -2.531 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.974 -6.840 -3.756 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.929 -8.285 -4.794 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -0.584 -7.602 -4.155 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.525 -7.029 -1.333 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.051 -7.800 -1.633 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.156 -8.612 -0.609 1.00 0.00 H new ATOM 840 N GLY A 55 1.491 -11.793 -3.333 1.00 0.00 N ATOM 841 CA GLY A 55 2.332 -12.653 -4.145 1.00 0.00 C ATOM 842 C GLY A 55 3.558 -11.934 -4.672 1.00 0.00 C ATOM 843 O GLY A 55 3.991 -12.174 -5.800 1.00 0.00 O ATOM 0 H GLY A 55 1.547 -11.963 -2.329 1.00 0.00 H new ATOM 0 HA2 GLY A 55 2.645 -13.513 -3.553 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.751 -13.037 -4.984 1.00 0.00 H new ATOM 847 N LEU A 56 4.119 -11.048 -3.856 1.00 0.00 N ATOM 848 CA LEU A 56 5.302 -10.290 -4.246 1.00 0.00 C ATOM 849 C LEU A 56 6.429 -10.481 -3.237 1.00 0.00 C ATOM 850 O LEU A 56 6.185 -10.742 -2.058 1.00 0.00 O ATOM 851 CB LEU A 56 4.961 -8.804 -4.372 1.00 0.00 C ATOM 852 CG LEU A 56 5.922 -7.964 -5.214 1.00 0.00 C ATOM 853 CD1 LEU A 56 5.980 -8.487 -6.641 1.00 0.00 C ATOM 854 CD2 LEU A 56 5.506 -6.500 -5.197 1.00 0.00 C ATOM 0 H LEU A 56 3.773 -10.837 -2.920 1.00 0.00 H new ATOM 0 HA LEU A 56 5.639 -10.663 -5.213 1.00 0.00 H new ATOM 0 HB2 LEU A 56 3.962 -8.716 -4.800 1.00 0.00 H new ATOM 0 HB3 LEU A 56 4.917 -8.376 -3.371 1.00 0.00 H new ATOM 0 HG LEU A 56 6.919 -8.043 -4.780 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.669 -7.876 -7.225 1.00 0.00 H new ATOM 0 HD12 LEU A 56 6.326 -9.521 -6.636 1.00 0.00 H new ATOM 0 HD13 LEU A 56 4.986 -8.439 -7.087 1.00 0.00 H new ATOM 0 HD21 LEU A 56 6.201 -5.917 -5.801 1.00 0.00 H new ATOM 0 HD22 LEU A 56 4.500 -6.403 -5.606 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.518 -6.130 -4.172 1.00 0.00 H new ATOM 866 N LYS A 57 7.666 -10.347 -3.705 1.00 0.00 N ATOM 867 CA LYS A 57 8.832 -10.501 -2.843 1.00 0.00 C ATOM 868 C LYS A 57 8.644 -9.741 -1.534 1.00 0.00 C ATOM 869 O LYS A 57 8.421 -8.531 -1.532 1.00 0.00 O ATOM 870 CB LYS A 57 10.089 -10.002 -3.559 1.00 0.00 C ATOM 871 CG LYS A 57 10.470 -10.835 -4.771 1.00 0.00 C ATOM 872 CD LYS A 57 11.361 -12.004 -4.386 1.00 0.00 C ATOM 873 CE LYS A 57 12.760 -11.539 -4.012 1.00 0.00 C ATOM 874 NZ LYS A 57 13.788 -12.573 -4.317 1.00 0.00 N ATOM 0 H LYS A 57 7.887 -10.132 -4.677 1.00 0.00 H new ATOM 0 HA LYS A 57 8.948 -11.560 -2.614 1.00 0.00 H new ATOM 0 HB2 LYS A 57 9.933 -8.970 -3.873 1.00 0.00 H new ATOM 0 HB3 LYS A 57 10.921 -9.999 -2.855 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.568 -11.208 -5.255 1.00 0.00 H new ATOM 0 HG3 LYS A 57 10.986 -10.207 -5.498 1.00 0.00 H new ATOM 0 HD2 LYS A 57 10.918 -12.539 -3.546 1.00 0.00 H new ATOM 0 HD3 LYS A 57 11.420 -12.707 -5.217 1.00 0.00 H new ATOM 0 HE2 LYS A 57 12.995 -10.623 -4.553 1.00 0.00 H new ATOM 0 HE3 LYS A 57 12.791 -11.298 -2.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 14.728 -12.218 -4.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 13.579 -13.439 -3.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 13.776 -12.784 -5.335 1.00 0.00 H new ATOM 888 N LYS A 58 8.738 -10.460 -0.420 1.00 0.00 N ATOM 889 CA LYS A 58 8.582 -9.855 0.897 1.00 0.00 C ATOM 890 C LYS A 58 9.402 -8.574 1.008 1.00 0.00 C ATOM 891 O LYS A 58 8.879 -7.520 1.369 1.00 0.00 O ATOM 892 CB LYS A 58 9.007 -10.841 1.988 1.00 0.00 C ATOM 893 CG LYS A 58 8.264 -10.654 3.299 1.00 0.00 C ATOM 894 CD LYS A 58 8.780 -9.448 4.066 1.00 0.00 C ATOM 895 CE LYS A 58 9.944 -9.820 4.972 1.00 0.00 C ATOM 896 NZ LYS A 58 11.205 -10.015 4.205 1.00 0.00 N ATOM 0 H LYS A 58 8.922 -11.463 -0.404 1.00 0.00 H new ATOM 0 HA LYS A 58 7.530 -9.605 1.032 1.00 0.00 H new ATOM 0 HB2 LYS A 58 8.845 -11.858 1.630 1.00 0.00 H new ATOM 0 HB3 LYS A 58 10.077 -10.733 2.167 1.00 0.00 H new ATOM 0 HG2 LYS A 58 7.199 -10.532 3.100 1.00 0.00 H new ATOM 0 HG3 LYS A 58 8.373 -11.549 3.911 1.00 0.00 H new ATOM 0 HD2 LYS A 58 9.096 -8.677 3.364 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.974 -9.023 4.664 1.00 0.00 H new ATOM 0 HE2 LYS A 58 10.089 -9.037 5.716 1.00 0.00 H new ATOM 0 HE3 LYS A 58 9.704 -10.735 5.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 12.019 -9.797 4.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 11.267 -11.002 3.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 11.211 -9.382 3.380 1.00 0.00 H new ATOM 910 N ARG A 59 10.690 -8.672 0.693 1.00 0.00 N ATOM 911 CA ARG A 59 11.582 -7.520 0.757 1.00 0.00 C ATOM 912 C ARG A 59 11.004 -6.341 -0.019 1.00 0.00 C ATOM 913 O ARG A 59 10.914 -5.227 0.498 1.00 0.00 O ATOM 914 CB ARG A 59 12.960 -7.884 0.202 1.00 0.00 C ATOM 915 CG ARG A 59 14.027 -6.840 0.487 1.00 0.00 C ATOM 916 CD ARG A 59 14.483 -6.892 1.936 1.00 0.00 C ATOM 917 NE ARG A 59 15.832 -6.358 2.105 1.00 0.00 N ATOM 918 CZ ARG A 59 16.634 -6.689 3.111 1.00 0.00 C ATOM 919 NH1 ARG A 59 16.224 -7.550 4.033 1.00 0.00 N ATOM 920 NH2 ARG A 59 17.848 -6.161 3.196 1.00 0.00 N ATOM 0 H ARG A 59 11.139 -9.537 0.391 1.00 0.00 H new ATOM 0 HA ARG A 59 11.684 -7.229 1.802 1.00 0.00 H new ATOM 0 HB2 ARG A 59 13.274 -8.837 0.628 1.00 0.00 H new ATOM 0 HB3 ARG A 59 12.882 -8.027 -0.876 1.00 0.00 H new ATOM 0 HG2 ARG A 59 14.881 -7.002 -0.171 1.00 0.00 H new ATOM 0 HG3 ARG A 59 13.636 -5.848 0.263 1.00 0.00 H new ATOM 0 HD2 ARG A 59 13.788 -6.324 2.555 1.00 0.00 H new ATOM 0 HD3 ARG A 59 14.455 -7.923 2.288 1.00 0.00 H new ATOM 0 HE ARG A 59 16.177 -5.694 1.412 1.00 0.00 H new ATOM 0 HH11 ARG A 59 15.292 -7.959 3.970 1.00 0.00 H new ATOM 0 HH12 ARG A 59 16.841 -7.803 4.805 1.00 0.00 H new ATOM 0 HH21 ARG A 59 18.167 -5.500 2.488 1.00 0.00 H new ATOM 0 HH22 ARG A 59 18.462 -6.416 3.969 1.00 0.00 H new ATOM 934 N VAL A 60 10.613 -6.593 -1.264 1.00 0.00 N ATOM 935 CA VAL A 60 10.043 -5.553 -2.112 1.00 0.00 C ATOM 936 C VAL A 60 8.843 -4.894 -1.443 1.00 0.00 C ATOM 937 O VAL A 60 8.674 -3.677 -1.505 1.00 0.00 O ATOM 938 CB VAL A 60 9.610 -6.117 -3.478 1.00 0.00 C ATOM 939 CG1 VAL A 60 8.967 -5.030 -4.326 1.00 0.00 C ATOM 940 CG2 VAL A 60 10.798 -6.736 -4.200 1.00 0.00 C ATOM 0 H VAL A 60 10.681 -7.509 -1.708 1.00 0.00 H new ATOM 0 HA VAL A 60 10.823 -4.808 -2.266 1.00 0.00 H new ATOM 0 HB VAL A 60 8.869 -6.898 -3.310 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.668 -5.448 -5.287 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.089 -4.639 -3.811 1.00 0.00 H new ATOM 0 HG13 VAL A 60 9.682 -4.224 -4.488 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.474 -7.129 -5.163 1.00 0.00 H new ATOM 0 HG22 VAL A 60 11.564 -5.977 -4.357 1.00 0.00 H new ATOM 0 HG23 VAL A 60 11.209 -7.546 -3.597 1.00 0.00 H new ATOM 950 N VAL A 61 8.010 -5.708 -0.801 1.00 0.00 N ATOM 951 CA VAL A 61 6.825 -5.205 -0.117 1.00 0.00 C ATOM 952 C VAL A 61 7.202 -4.447 1.151 1.00 0.00 C ATOM 953 O VAL A 61 6.574 -3.447 1.497 1.00 0.00 O ATOM 954 CB VAL A 61 5.860 -6.348 0.249 1.00 0.00 C ATOM 955 CG1 VAL A 61 4.650 -5.808 0.995 1.00 0.00 C ATOM 956 CG2 VAL A 61 5.432 -7.104 -1.000 1.00 0.00 C ATOM 0 H VAL A 61 8.135 -6.719 -0.741 1.00 0.00 H new ATOM 0 HA VAL A 61 6.326 -4.526 -0.808 1.00 0.00 H new ATOM 0 HB VAL A 61 6.382 -7.043 0.907 1.00 0.00 H new ATOM 0 HG11 VAL A 61 3.980 -6.630 1.245 1.00 0.00 H new ATOM 0 HG12 VAL A 61 4.977 -5.315 1.911 1.00 0.00 H new ATOM 0 HG13 VAL A 61 4.124 -5.091 0.365 1.00 0.00 H new ATOM 0 HG21 VAL A 61 4.750 -7.908 -0.723 1.00 0.00 H new ATOM 0 HG22 VAL A 61 4.928 -6.421 -1.684 1.00 0.00 H new ATOM 0 HG23 VAL A 61 6.310 -7.525 -1.489 1.00 0.00 H new ATOM 966 N GLN A 62 8.231 -4.931 1.838 1.00 0.00 N ATOM 967 CA GLN A 62 8.692 -4.299 3.069 1.00 0.00 C ATOM 968 C GLN A 62 9.313 -2.936 2.781 1.00 0.00 C ATOM 969 O GLN A 62 9.104 -1.977 3.524 1.00 0.00 O ATOM 970 CB GLN A 62 9.707 -5.196 3.779 1.00 0.00 C ATOM 971 CG GLN A 62 10.653 -4.437 4.695 1.00 0.00 C ATOM 972 CD GLN A 62 11.586 -5.356 5.461 1.00 0.00 C ATOM 973 OE1 GLN A 62 11.695 -5.268 6.684 1.00 0.00 O ATOM 974 NE2 GLN A 62 12.264 -6.243 4.743 1.00 0.00 N ATOM 0 H GLN A 62 8.761 -5.758 1.564 1.00 0.00 H new ATOM 0 HA GLN A 62 7.829 -4.155 3.719 1.00 0.00 H new ATOM 0 HB2 GLN A 62 9.172 -5.945 4.363 1.00 0.00 H new ATOM 0 HB3 GLN A 62 10.291 -5.733 3.031 1.00 0.00 H new ATOM 0 HG2 GLN A 62 11.243 -3.738 4.103 1.00 0.00 H new ATOM 0 HG3 GLN A 62 10.072 -3.845 5.402 1.00 0.00 H new ATOM 0 HE21 GLN A 62 12.142 -6.280 3.731 1.00 0.00 H new ATOM 0 HE22 GLN A 62 12.907 -6.887 5.203 1.00 0.00 H new ATOM 983 N VAL A 63 10.080 -2.858 1.698 1.00 0.00 N ATOM 984 CA VAL A 63 10.732 -1.612 1.312 1.00 0.00 C ATOM 985 C VAL A 63 9.750 -0.667 0.629 1.00 0.00 C ATOM 986 O VAL A 63 9.779 0.543 0.853 1.00 0.00 O ATOM 987 CB VAL A 63 11.920 -1.870 0.367 1.00 0.00 C ATOM 988 CG1 VAL A 63 12.598 -0.562 -0.009 1.00 0.00 C ATOM 989 CG2 VAL A 63 12.912 -2.829 1.009 1.00 0.00 C ATOM 0 H VAL A 63 10.265 -3.642 1.073 1.00 0.00 H new ATOM 0 HA VAL A 63 11.100 -1.150 2.228 1.00 0.00 H new ATOM 0 HB VAL A 63 11.542 -2.330 -0.546 1.00 0.00 H new ATOM 0 HG11 VAL A 63 13.435 -0.765 -0.677 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.882 0.088 -0.512 1.00 0.00 H new ATOM 0 HG13 VAL A 63 12.964 -0.070 0.892 1.00 0.00 H new ATOM 0 HG21 VAL A 63 13.745 -3.000 0.328 1.00 0.00 H new ATOM 0 HG22 VAL A 63 13.285 -2.398 1.938 1.00 0.00 H new ATOM 0 HG23 VAL A 63 12.417 -3.776 1.222 1.00 0.00 H new ATOM 999 N TRP A 64 8.881 -1.227 -0.205 1.00 0.00 N ATOM 1000 CA TRP A 64 7.888 -0.434 -0.921 1.00 0.00 C ATOM 1001 C TRP A 64 7.119 0.470 0.037 1.00 0.00 C ATOM 1002 O TRP A 64 6.553 1.484 -0.371 1.00 0.00 O ATOM 1003 CB TRP A 64 6.917 -1.348 -1.669 1.00 0.00 C ATOM 1004 CG TRP A 64 5.901 -0.601 -2.479 1.00 0.00 C ATOM 1005 CD1 TRP A 64 5.969 -0.309 -3.811 1.00 0.00 C ATOM 1006 CD2 TRP A 64 4.667 -0.049 -2.007 1.00 0.00 C ATOM 1007 NE1 TRP A 64 4.851 0.391 -4.196 1.00 0.00 N ATOM 1008 CE2 TRP A 64 4.036 0.563 -3.108 1.00 0.00 C ATOM 1009 CE3 TRP A 64 4.032 -0.014 -0.762 1.00 0.00 C ATOM 1010 CZ2 TRP A 64 2.804 1.201 -2.999 1.00 0.00 C ATOM 1011 CZ3 TRP A 64 2.810 0.620 -0.656 1.00 0.00 C ATOM 1012 CH2 TRP A 64 2.205 1.221 -1.769 1.00 0.00 C ATOM 0 H TRP A 64 8.844 -2.227 -0.402 1.00 0.00 H new ATOM 0 HA TRP A 64 8.412 0.194 -1.641 1.00 0.00 H new ATOM 0 HB2 TRP A 64 7.483 -2.006 -2.328 1.00 0.00 H new ATOM 0 HB3 TRP A 64 6.401 -1.984 -0.950 1.00 0.00 H new ATOM 0 HD1 TRP A 64 6.782 -0.587 -4.466 1.00 0.00 H new ATOM 0 HE1 TRP A 64 4.659 0.728 -5.139 1.00 0.00 H new ATOM 0 HE3 TRP A 64 4.489 -0.475 0.101 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 2.337 1.664 -3.856 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 2.311 0.654 0.301 1.00 0.00 H new ATOM 0 HH2 TRP A 64 1.248 1.709 -1.653 1.00 0.00 H new ATOM 1023 N PHE A 65 7.104 0.096 1.312 1.00 0.00 N ATOM 1024 CA PHE A 65 6.403 0.873 2.328 1.00 0.00 C ATOM 1025 C PHE A 65 7.286 2.000 2.855 1.00 0.00 C ATOM 1026 O PHE A 65 6.851 3.147 2.957 1.00 0.00 O ATOM 1027 CB PHE A 65 5.968 -0.032 3.482 1.00 0.00 C ATOM 1028 CG PHE A 65 4.613 -0.648 3.283 1.00 0.00 C ATOM 1029 CD1 PHE A 65 4.376 -1.503 2.219 1.00 0.00 C ATOM 1030 CD2 PHE A 65 3.576 -0.373 4.161 1.00 0.00 C ATOM 1031 CE1 PHE A 65 3.129 -2.070 2.033 1.00 0.00 C ATOM 1032 CE2 PHE A 65 2.328 -0.938 3.980 1.00 0.00 C ATOM 1033 CZ PHE A 65 2.105 -1.789 2.915 1.00 0.00 C ATOM 0 H PHE A 65 7.569 -0.740 1.666 1.00 0.00 H new ATOM 0 HA PHE A 65 5.518 1.313 1.868 1.00 0.00 H new ATOM 0 HB2 PHE A 65 6.704 -0.826 3.608 1.00 0.00 H new ATOM 0 HB3 PHE A 65 5.963 0.547 4.405 1.00 0.00 H new ATOM 0 HD1 PHE A 65 5.174 -1.729 1.527 1.00 0.00 H new ATOM 0 HD2 PHE A 65 3.745 0.291 4.996 1.00 0.00 H new ATOM 0 HE1 PHE A 65 2.956 -2.733 1.198 1.00 0.00 H new ATOM 0 HE2 PHE A 65 1.528 -0.715 4.670 1.00 0.00 H new ATOM 0 HZ PHE A 65 1.131 -2.234 2.773 1.00 0.00 H new ATOM 1043 N GLN A 66 8.528 1.665 3.189 1.00 0.00 N ATOM 1044 CA GLN A 66 9.472 2.648 3.707 1.00 0.00 C ATOM 1045 C GLN A 66 9.765 3.722 2.665 1.00 0.00 C ATOM 1046 O GLN A 66 10.013 4.878 3.004 1.00 0.00 O ATOM 1047 CB GLN A 66 10.772 1.964 4.132 1.00 0.00 C ATOM 1048 CG GLN A 66 11.714 1.675 2.974 1.00 0.00 C ATOM 1049 CD GLN A 66 13.110 1.305 3.436 1.00 0.00 C ATOM 1050 OE1 GLN A 66 14.059 2.066 3.252 1.00 0.00 O ATOM 1051 NE2 GLN A 66 13.241 0.129 4.040 1.00 0.00 N ATOM 0 H GLN A 66 8.904 0.720 3.110 1.00 0.00 H new ATOM 0 HA GLN A 66 9.021 3.125 4.577 1.00 0.00 H new ATOM 0 HB2 GLN A 66 11.285 2.595 4.858 1.00 0.00 H new ATOM 0 HB3 GLN A 66 10.532 1.028 4.637 1.00 0.00 H new ATOM 0 HG2 GLN A 66 11.307 0.862 2.373 1.00 0.00 H new ATOM 0 HG3 GLN A 66 11.769 2.551 2.328 1.00 0.00 H new ATOM 0 HE21 GLN A 66 12.426 -0.470 4.171 1.00 0.00 H new ATOM 0 HE22 GLN A 66 14.156 -0.174 4.372 1.00 0.00 H new ATOM 1060 N ASN A 67 9.737 3.331 1.395 1.00 0.00 N ATOM 1061 CA ASN A 67 10.002 4.261 0.303 1.00 0.00 C ATOM 1062 C ASN A 67 8.831 5.220 0.109 1.00 0.00 C ATOM 1063 O ASN A 67 9.023 6.415 -0.115 1.00 0.00 O ATOM 1064 CB ASN A 67 10.267 3.494 -0.994 1.00 0.00 C ATOM 1065 CG ASN A 67 11.720 3.082 -1.135 1.00 0.00 C ATOM 1066 OD1 ASN A 67 12.623 3.784 -0.680 1.00 0.00 O ATOM 1067 ND2 ASN A 67 11.952 1.938 -1.769 1.00 0.00 N ATOM 0 H ASN A 67 9.534 2.377 1.097 1.00 0.00 H new ATOM 0 HA ASN A 67 10.887 4.843 0.561 1.00 0.00 H new ATOM 0 HB2 ASN A 67 9.636 2.606 -1.023 1.00 0.00 H new ATOM 0 HB3 ASN A 67 9.984 4.114 -1.844 1.00 0.00 H new ATOM 0 HD21 ASN A 67 12.909 1.610 -1.895 1.00 0.00 H new ATOM 0 HD22 ASN A 67 11.173 1.388 -2.130 1.00 0.00 H new ATOM 1074 N THR A 68 7.616 4.687 0.198 1.00 0.00 N ATOM 1075 CA THR A 68 6.414 5.494 0.033 1.00 0.00 C ATOM 1076 C THR A 68 6.313 6.560 1.118 1.00 0.00 C ATOM 1077 O THR A 68 5.858 7.676 0.866 1.00 0.00 O ATOM 1078 CB THR A 68 5.144 4.624 0.065 1.00 0.00 C ATOM 1079 OG1 THR A 68 5.186 3.657 -0.991 1.00 0.00 O ATOM 1080 CG2 THR A 68 3.896 5.482 -0.076 1.00 0.00 C ATOM 0 H THR A 68 7.439 3.700 0.383 1.00 0.00 H new ATOM 0 HA THR A 68 6.490 5.977 -0.941 1.00 0.00 H new ATOM 0 HB THR A 68 5.106 4.111 1.026 1.00 0.00 H new ATOM 0 HG1 THR A 68 5.855 2.972 -0.781 1.00 0.00 H new ATOM 0 HG21 THR A 68 3.012 4.845 -0.051 1.00 0.00 H new ATOM 0 HG22 THR A 68 3.852 6.197 0.745 1.00 0.00 H new ATOM 0 HG23 THR A 68 3.929 6.019 -1.024 1.00 0.00 H new ATOM 1088 N ARG A 69 6.741 6.209 2.327 1.00 0.00 N ATOM 1089 CA ARG A 69 6.698 7.136 3.451 1.00 0.00 C ATOM 1090 C ARG A 69 7.664 8.298 3.235 1.00 0.00 C ATOM 1091 O ARG A 69 7.364 9.440 3.583 1.00 0.00 O ATOM 1092 CB ARG A 69 7.041 6.409 4.752 1.00 0.00 C ATOM 1093 CG ARG A 69 5.829 5.832 5.466 1.00 0.00 C ATOM 1094 CD ARG A 69 6.204 5.251 6.820 1.00 0.00 C ATOM 1095 NE ARG A 69 6.787 6.257 7.704 1.00 0.00 N ATOM 1096 CZ ARG A 69 8.077 6.577 7.703 1.00 0.00 C ATOM 1097 NH1 ARG A 69 8.912 5.975 6.867 1.00 0.00 N ATOM 1098 NH2 ARG A 69 8.532 7.503 8.537 1.00 0.00 N ATOM 0 H ARG A 69 7.121 5.290 2.552 1.00 0.00 H new ATOM 0 HA ARG A 69 5.686 7.536 3.522 1.00 0.00 H new ATOM 0 HB2 ARG A 69 7.741 5.603 4.534 1.00 0.00 H new ATOM 0 HB3 ARG A 69 7.551 7.102 5.422 1.00 0.00 H new ATOM 0 HG2 ARG A 69 5.078 6.611 5.599 1.00 0.00 H new ATOM 0 HG3 ARG A 69 5.377 5.056 4.848 1.00 0.00 H new ATOM 0 HD2 ARG A 69 5.317 4.825 7.290 1.00 0.00 H new ATOM 0 HD3 ARG A 69 6.914 4.436 6.681 1.00 0.00 H new ATOM 0 HE ARG A 69 6.171 6.740 8.358 1.00 0.00 H new ATOM 0 HH11 ARG A 69 8.565 5.265 6.223 1.00 0.00 H new ATOM 0 HH12 ARG A 69 9.902 6.222 6.868 1.00 0.00 H new ATOM 0 HH21 ARG A 69 7.892 7.970 9.179 1.00 0.00 H new ATOM 0 HH22 ARG A 69 9.522 7.748 8.536 1.00 0.00 H new