USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=11 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 -92:sc= -0.333 USER MOD Set 1.2: A 28 GLN : amide:sc= -0.815 K(o=-1.1,f=-3.6!) USER MOD Single : A 23 THR OG1 : rot -27:sc= 0.103 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 GLN :FLIP amide:sc= -0.507 F(o=-1.5,f=-0.51) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= -0.0672 USER MOD Single : A 40 SER OG : rot 7:sc= 1.19 USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.101 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 MET CE :methyl 154:sc= -2.24! (180deg=-3.91!) USER MOD Single : A 49 HIS : no HD1:sc= -0.0139 X(o=-0.014,f=0) USER MOD Single : A 52 HIS :FLIP no HD1:sc= -0.211 F(o=-0.97,f=-0.21) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 179:sc=-0.00207 (180deg=-0.00306) USER MOD Single : A 62 GLN : amide:sc= -0.966 K(o=-0.97,f=-3.5!) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 67 ASN : amide:sc= -0.082 K(o=-0.082,f=-1.3!) USER MOD Single : A 68 THR OG1 : rot 74:sc= 0.338 USER MOD ----------------------------------------------------------------- ATOM 301 N THR A 23 10.494 -6.926 -9.441 1.00 0.00 N ATOM 302 CA THR A 23 9.706 -5.750 -9.788 1.00 0.00 C ATOM 303 C THR A 23 8.287 -5.858 -9.241 1.00 0.00 C ATOM 304 O THR A 23 7.926 -6.857 -8.618 1.00 0.00 O ATOM 305 CB THR A 23 9.642 -5.547 -11.313 1.00 0.00 C ATOM 306 OG1 THR A 23 9.135 -6.729 -11.944 1.00 0.00 O ATOM 307 CG2 THR A 23 11.018 -5.218 -11.874 1.00 0.00 C ATOM 0 HA THR A 23 10.203 -4.892 -9.335 1.00 0.00 H new ATOM 0 HB THR A 23 8.974 -4.711 -11.518 1.00 0.00 H new ATOM 0 HG1 THR A 23 9.340 -7.510 -11.389 1.00 0.00 H new ATOM 0 HG21 THR A 23 10.947 -5.079 -12.953 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.389 -4.302 -11.414 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.704 -6.037 -11.658 1.00 0.00 H new ATOM 315 N ILE A 24 7.487 -4.824 -9.478 1.00 0.00 N ATOM 316 CA ILE A 24 6.107 -4.804 -9.010 1.00 0.00 C ATOM 317 C ILE A 24 5.132 -4.702 -10.178 1.00 0.00 C ATOM 318 O ILE A 24 5.484 -4.222 -11.256 1.00 0.00 O ATOM 319 CB ILE A 24 5.857 -3.631 -8.043 1.00 0.00 C ATOM 320 CG1 ILE A 24 6.904 -3.629 -6.928 1.00 0.00 C ATOM 321 CG2 ILE A 24 4.454 -3.715 -7.461 1.00 0.00 C ATOM 322 CD1 ILE A 24 6.864 -2.388 -6.064 1.00 0.00 C ATOM 0 H ILE A 24 7.771 -3.989 -9.991 1.00 0.00 H new ATOM 0 HA ILE A 24 5.940 -5.742 -8.481 1.00 0.00 H new ATOM 0 HB ILE A 24 5.943 -2.697 -8.598 1.00 0.00 H new ATOM 0 HG12 ILE A 24 6.754 -4.506 -6.298 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.895 -3.721 -7.371 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.292 -2.880 -6.780 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.722 -3.672 -8.268 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.341 -4.653 -6.918 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.633 -2.455 -5.295 1.00 0.00 H new ATOM 0 HD12 ILE A 24 7.045 -1.508 -6.682 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.885 -2.305 -5.592 1.00 0.00 H new ATOM 334 N THR A 25 3.902 -5.156 -9.956 1.00 0.00 N ATOM 335 CA THR A 25 2.875 -5.116 -10.989 1.00 0.00 C ATOM 336 C THR A 25 1.822 -4.059 -10.677 1.00 0.00 C ATOM 337 O THR A 25 1.604 -3.687 -9.524 1.00 0.00 O ATOM 338 CB THR A 25 2.183 -6.483 -11.147 1.00 0.00 C ATOM 339 OG1 THR A 25 1.772 -6.974 -9.867 1.00 0.00 O ATOM 340 CG2 THR A 25 3.115 -7.488 -11.807 1.00 0.00 C ATOM 0 H THR A 25 3.593 -5.556 -9.070 1.00 0.00 H new ATOM 0 HA THR A 25 3.376 -4.861 -11.923 1.00 0.00 H new ATOM 0 HB THR A 25 1.308 -6.352 -11.783 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.480 -7.536 -9.490 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.605 -8.446 -11.908 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.403 -7.124 -12.793 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.007 -7.615 -11.193 1.00 0.00 H new ATOM 348 N PRO A 26 1.151 -3.562 -11.727 1.00 0.00 N ATOM 349 CA PRO A 26 0.108 -2.542 -11.589 1.00 0.00 C ATOM 350 C PRO A 26 -1.149 -3.084 -10.918 1.00 0.00 C ATOM 351 O PRO A 26 -2.017 -2.321 -10.496 1.00 0.00 O ATOM 352 CB PRO A 26 -0.190 -2.140 -13.036 1.00 0.00 C ATOM 353 CG PRO A 26 0.196 -3.330 -13.846 1.00 0.00 C ATOM 354 CD PRO A 26 1.359 -3.960 -13.130 1.00 0.00 C ATOM 0 HA PRO A 26 0.431 -1.713 -10.959 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.244 -1.895 -13.170 1.00 0.00 H new ATOM 0 HB3 PRO A 26 0.382 -1.259 -13.328 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.635 -4.030 -13.931 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.473 -3.039 -14.859 1.00 0.00 H new ATOM 0 HD2 PRO A 26 1.362 -5.044 -13.244 1.00 0.00 H new ATOM 0 HD3 PRO A 26 2.312 -3.596 -13.514 1.00 0.00 H new ATOM 362 N GLU A 27 -1.239 -4.407 -10.822 1.00 0.00 N ATOM 363 CA GLU A 27 -2.391 -5.051 -10.202 1.00 0.00 C ATOM 364 C GLU A 27 -2.107 -5.383 -8.740 1.00 0.00 C ATOM 365 O GLU A 27 -3.027 -5.523 -7.935 1.00 0.00 O ATOM 366 CB GLU A 27 -2.763 -6.325 -10.963 1.00 0.00 C ATOM 367 CG GLU A 27 -3.669 -6.078 -12.158 1.00 0.00 C ATOM 368 CD GLU A 27 -5.141 -6.161 -11.801 1.00 0.00 C ATOM 369 OE1 GLU A 27 -5.608 -7.268 -11.464 1.00 0.00 O ATOM 370 OE2 GLU A 27 -5.824 -5.117 -11.859 1.00 0.00 O ATOM 0 H GLU A 27 -0.528 -5.053 -11.165 1.00 0.00 H new ATOM 0 HA GLU A 27 -3.229 -4.355 -10.243 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -1.850 -6.814 -11.305 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.257 -7.015 -10.279 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.455 -5.094 -12.574 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -3.446 -6.808 -12.936 1.00 0.00 H new ATOM 377 N GLN A 28 -0.827 -5.509 -8.406 1.00 0.00 N ATOM 378 CA GLN A 28 -0.421 -5.827 -7.042 1.00 0.00 C ATOM 379 C GLN A 28 -0.342 -4.564 -6.190 1.00 0.00 C ATOM 380 O GLN A 28 -0.766 -4.555 -5.033 1.00 0.00 O ATOM 381 CB GLN A 28 0.931 -6.542 -7.042 1.00 0.00 C ATOM 382 CG GLN A 28 0.833 -8.028 -7.343 1.00 0.00 C ATOM 383 CD GLN A 28 2.190 -8.700 -7.415 1.00 0.00 C ATOM 384 OE1 GLN A 28 2.957 -8.477 -8.352 1.00 0.00 O ATOM 385 NE2 GLN A 28 2.494 -9.528 -6.422 1.00 0.00 N ATOM 0 H GLN A 28 -0.053 -5.396 -9.061 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.173 -6.488 -6.611 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.581 -6.072 -7.780 1.00 0.00 H new ATOM 0 HB3 GLN A 28 1.404 -6.407 -6.069 1.00 0.00 H new ATOM 0 HG2 GLN A 28 0.233 -8.512 -6.573 1.00 0.00 H new ATOM 0 HG3 GLN A 28 0.311 -8.169 -8.289 1.00 0.00 H new ATOM 0 HE21 GLN A 28 1.828 -9.683 -5.665 1.00 0.00 H new ATOM 0 HE22 GLN A 28 3.394 -10.009 -6.416 1.00 0.00 H new ATOM 394 N LEU A 29 0.204 -3.500 -6.768 1.00 0.00 N ATOM 395 CA LEU A 29 0.339 -2.231 -6.061 1.00 0.00 C ATOM 396 C LEU A 29 -0.930 -1.904 -5.280 1.00 0.00 C ATOM 397 O LEU A 29 -0.890 -1.717 -4.065 1.00 0.00 O ATOM 398 CB LEU A 29 0.648 -1.105 -7.049 1.00 0.00 C ATOM 399 CG LEU A 29 2.124 -0.892 -7.385 1.00 0.00 C ATOM 400 CD1 LEU A 29 2.272 -0.228 -8.745 1.00 0.00 C ATOM 401 CD2 LEU A 29 2.802 -0.060 -6.307 1.00 0.00 C ATOM 0 H LEU A 29 0.560 -3.490 -7.724 1.00 0.00 H new ATOM 0 HA LEU A 29 1.164 -2.323 -5.355 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.110 -1.305 -7.976 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.250 -0.174 -6.644 1.00 0.00 H new ATOM 0 HG LEU A 29 2.611 -1.866 -7.424 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.330 -0.085 -8.967 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.824 -0.862 -9.510 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.769 0.739 -8.734 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.852 0.081 -6.563 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.312 0.911 -6.235 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.728 -0.575 -5.349 1.00 0.00 H new ATOM 413 N GLU A 30 -2.054 -1.839 -5.987 1.00 0.00 N ATOM 414 CA GLU A 30 -3.334 -1.537 -5.359 1.00 0.00 C ATOM 415 C GLU A 30 -3.400 -2.118 -3.949 1.00 0.00 C ATOM 416 O GLU A 30 -3.687 -1.406 -2.986 1.00 0.00 O ATOM 417 CB GLU A 30 -4.485 -2.088 -6.203 1.00 0.00 C ATOM 418 CG GLU A 30 -4.446 -1.637 -7.654 1.00 0.00 C ATOM 419 CD GLU A 30 -4.504 -0.128 -7.797 1.00 0.00 C ATOM 420 OE1 GLU A 30 -3.496 0.537 -7.478 1.00 0.00 O ATOM 421 OE2 GLU A 30 -5.557 0.387 -8.227 1.00 0.00 O ATOM 0 H GLU A 30 -2.104 -1.991 -6.994 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.429 -0.453 -5.292 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.460 -3.177 -6.169 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.431 -1.777 -5.760 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.534 -2.008 -8.122 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.283 -2.082 -8.192 1.00 0.00 H new ATOM 428 N ILE A 31 -3.132 -3.414 -3.837 1.00 0.00 N ATOM 429 CA ILE A 31 -3.160 -4.091 -2.546 1.00 0.00 C ATOM 430 C ILE A 31 -2.218 -3.418 -1.553 1.00 0.00 C ATOM 431 O ILE A 31 -2.577 -3.191 -0.397 1.00 0.00 O ATOM 432 CB ILE A 31 -2.772 -5.575 -2.680 1.00 0.00 C ATOM 433 CG1 ILE A 31 -3.634 -6.256 -3.745 1.00 0.00 C ATOM 434 CG2 ILE A 31 -2.917 -6.283 -1.342 1.00 0.00 C ATOM 435 CD1 ILE A 31 -2.933 -7.396 -4.452 1.00 0.00 C ATOM 0 H ILE A 31 -2.893 -4.017 -4.624 1.00 0.00 H new ATOM 0 HA ILE A 31 -4.183 -4.024 -2.176 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.729 -5.636 -2.990 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.544 -6.633 -3.278 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.939 -5.514 -4.483 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.639 -7.331 -1.453 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.265 -5.810 -0.608 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.951 -6.216 -1.005 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -3.603 -7.832 -5.193 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -2.038 -7.021 -4.948 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -2.652 -8.158 -3.724 1.00 0.00 H new ATOM 447 N LEU A 32 -1.012 -3.101 -2.011 1.00 0.00 N ATOM 448 CA LEU A 32 -0.018 -2.452 -1.164 1.00 0.00 C ATOM 449 C LEU A 32 -0.483 -1.060 -0.746 1.00 0.00 C ATOM 450 O LEU A 32 -0.387 -0.687 0.423 1.00 0.00 O ATOM 451 CB LEU A 32 1.321 -2.355 -1.897 1.00 0.00 C ATOM 452 CG LEU A 32 1.834 -3.649 -2.531 1.00 0.00 C ATOM 453 CD1 LEU A 32 3.078 -3.379 -3.362 1.00 0.00 C ATOM 454 CD2 LEU A 32 2.122 -4.691 -1.459 1.00 0.00 C ATOM 0 H LEU A 32 -0.699 -3.283 -2.965 1.00 0.00 H new ATOM 0 HA LEU A 32 0.109 -3.058 -0.267 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.230 -1.602 -2.679 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.072 -1.996 -1.194 1.00 0.00 H new ATOM 0 HG LEU A 32 1.059 -4.040 -3.190 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.429 -4.311 -3.805 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.840 -2.668 -4.153 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.859 -2.964 -2.724 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.486 -5.605 -1.928 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.879 -4.309 -0.774 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.208 -4.906 -0.906 1.00 0.00 H new ATOM 466 N TYR A 33 -0.990 -0.298 -1.709 1.00 0.00 N ATOM 467 CA TYR A 33 -1.470 1.052 -1.441 1.00 0.00 C ATOM 468 C TYR A 33 -2.632 1.031 -0.453 1.00 0.00 C ATOM 469 O TYR A 33 -2.669 1.816 0.494 1.00 0.00 O ATOM 470 CB TYR A 33 -1.906 1.728 -2.743 1.00 0.00 C ATOM 471 CG TYR A 33 -0.759 2.322 -3.529 1.00 0.00 C ATOM 472 CD1 TYR A 33 0.062 3.294 -2.971 1.00 0.00 C ATOM 473 CD2 TYR A 33 -0.497 1.912 -4.830 1.00 0.00 C ATOM 474 CE1 TYR A 33 1.111 3.841 -3.686 1.00 0.00 C ATOM 475 CE2 TYR A 33 0.550 2.452 -5.552 1.00 0.00 C ATOM 476 CZ TYR A 33 1.351 3.416 -4.976 1.00 0.00 C ATOM 477 OH TYR A 33 2.394 3.956 -5.692 1.00 0.00 O ATOM 0 H TYR A 33 -1.079 -0.592 -2.682 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.651 1.620 -1.000 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.423 0.998 -3.366 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -2.623 2.515 -2.512 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.123 3.628 -1.961 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.122 1.158 -5.285 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.739 4.597 -3.237 1.00 0.00 H new ATOM 0 HE2 TYR A 33 0.740 2.121 -6.562 1.00 0.00 H new ATOM 0 HH TYR A 33 2.426 3.547 -6.582 1.00 0.00 H new ATOM 487 N GLN A 34 -3.579 0.126 -0.681 1.00 0.00 N ATOM 488 CA GLN A 34 -4.742 0.002 0.189 1.00 0.00 C ATOM 489 C GLN A 34 -4.322 -0.349 1.613 1.00 0.00 C ATOM 490 O GLN A 34 -4.834 0.217 2.579 1.00 0.00 O ATOM 491 CB GLN A 34 -5.698 -1.063 -0.351 1.00 0.00 C ATOM 492 CG GLN A 34 -6.730 -0.518 -1.324 1.00 0.00 C ATOM 493 CD GLN A 34 -7.720 0.419 -0.661 1.00 0.00 C ATOM 494 OE1 GLN A 34 -7.357 1.693 -0.565 1.00 0.00 O flip ATOM 495 NE2 GLN A 34 -8.799 0.002 -0.238 1.00 0.00 N flip ATOM 0 H GLN A 34 -3.563 -0.532 -1.461 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.254 0.964 0.208 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -5.118 -1.841 -0.848 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -6.213 -1.534 0.486 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -6.220 0.009 -2.130 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -7.270 -1.349 -1.778 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -9.037 -0.985 -0.333 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -9.455 0.644 0.207 1.00 0.00 H new ATOM 504 N LYS A 35 -3.388 -1.286 1.735 1.00 0.00 N ATOM 505 CA LYS A 35 -2.898 -1.712 3.040 1.00 0.00 C ATOM 506 C LYS A 35 -2.069 -0.613 3.696 1.00 0.00 C ATOM 507 O LYS A 35 -2.009 -0.514 4.922 1.00 0.00 O ATOM 508 CB LYS A 35 -2.060 -2.985 2.902 1.00 0.00 C ATOM 509 CG LYS A 35 -2.833 -4.165 2.340 1.00 0.00 C ATOM 510 CD LYS A 35 -3.499 -4.971 3.442 1.00 0.00 C ATOM 511 CE LYS A 35 -4.450 -6.014 2.874 1.00 0.00 C ATOM 512 NZ LYS A 35 -5.249 -6.676 3.941 1.00 0.00 N ATOM 0 H LYS A 35 -2.955 -1.765 0.945 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.760 -1.919 3.674 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -1.207 -2.780 2.256 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.662 -3.255 3.880 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.590 -3.806 1.642 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.158 -4.808 1.775 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.736 -5.463 4.046 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.046 -4.300 4.104 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.122 -5.541 2.158 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.880 -6.766 2.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.884 -7.379 3.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.609 -7.149 4.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.813 -5.963 4.446 1.00 0.00 H new ATOM 526 N TYR A 36 -1.432 0.212 2.872 1.00 0.00 N ATOM 527 CA TYR A 36 -0.605 1.304 3.373 1.00 0.00 C ATOM 528 C TYR A 36 -1.470 2.439 3.913 1.00 0.00 C ATOM 529 O TYR A 36 -1.270 2.908 5.034 1.00 0.00 O ATOM 530 CB TYR A 36 0.310 1.828 2.264 1.00 0.00 C ATOM 531 CG TYR A 36 1.090 3.062 2.656 1.00 0.00 C ATOM 532 CD1 TYR A 36 2.186 2.975 3.506 1.00 0.00 C ATOM 533 CD2 TYR A 36 0.731 4.316 2.176 1.00 0.00 C ATOM 534 CE1 TYR A 36 2.901 4.100 3.867 1.00 0.00 C ATOM 535 CE2 TYR A 36 1.442 5.447 2.531 1.00 0.00 C ATOM 536 CZ TYR A 36 2.525 5.334 3.377 1.00 0.00 C ATOM 537 OH TYR A 36 3.236 6.457 3.734 1.00 0.00 O ATOM 0 H TYR A 36 -1.472 0.145 1.855 1.00 0.00 H new ATOM 0 HA TYR A 36 0.007 0.919 4.189 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.009 1.042 1.979 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.292 2.053 1.384 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.484 2.011 3.891 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -0.118 4.408 1.515 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.750 4.014 4.529 1.00 0.00 H new ATOM 0 HE2 TYR A 36 1.151 6.414 2.148 1.00 0.00 H new ATOM 0 HH TYR A 36 2.842 7.244 3.303 1.00 0.00 H new ATOM 547 N LEU A 37 -2.433 2.875 3.108 1.00 0.00 N ATOM 548 CA LEU A 37 -3.330 3.954 3.503 1.00 0.00 C ATOM 549 C LEU A 37 -3.934 3.684 4.878 1.00 0.00 C ATOM 550 O LEU A 37 -4.102 4.600 5.685 1.00 0.00 O ATOM 551 CB LEU A 37 -4.444 4.122 2.468 1.00 0.00 C ATOM 552 CG LEU A 37 -4.006 4.589 1.080 1.00 0.00 C ATOM 553 CD1 LEU A 37 -5.026 4.175 0.031 1.00 0.00 C ATOM 554 CD2 LEU A 37 -3.804 6.098 1.064 1.00 0.00 C ATOM 0 H LEU A 37 -2.612 2.497 2.178 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.750 4.875 3.556 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.961 3.168 2.362 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.170 4.836 2.857 1.00 0.00 H new ATOM 0 HG LEU A 37 -3.055 4.113 0.841 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.697 4.516 -0.951 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.121 3.089 0.025 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -5.992 4.623 0.266 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.492 6.413 0.068 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.739 6.593 1.325 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.035 6.370 1.788 1.00 0.00 H new ATOM 566 N LEU A 38 -4.257 2.423 5.139 1.00 0.00 N ATOM 567 CA LEU A 38 -4.840 2.031 6.418 1.00 0.00 C ATOM 568 C LEU A 38 -3.751 1.743 7.447 1.00 0.00 C ATOM 569 O LEU A 38 -3.909 2.040 8.631 1.00 0.00 O ATOM 570 CB LEU A 38 -5.728 0.798 6.239 1.00 0.00 C ATOM 571 CG LEU A 38 -5.015 -0.554 6.275 1.00 0.00 C ATOM 572 CD1 LEU A 38 -4.936 -1.078 7.700 1.00 0.00 C ATOM 573 CD2 LEU A 38 -5.725 -1.555 5.375 1.00 0.00 C ATOM 0 H LEU A 38 -4.125 1.654 4.482 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.448 2.859 6.782 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -6.488 0.806 7.020 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -6.249 0.886 5.286 1.00 0.00 H new ATOM 0 HG LEU A 38 -3.999 -0.418 5.903 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -4.425 -2.041 7.706 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.383 -0.370 8.318 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -5.943 -1.199 8.100 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.204 -2.512 5.413 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -6.752 -1.687 5.717 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -5.729 -1.184 4.350 1.00 0.00 H new ATOM 585 N ASP A 39 -2.647 1.165 6.987 1.00 0.00 N ATOM 586 CA ASP A 39 -1.531 0.840 7.867 1.00 0.00 C ATOM 587 C ASP A 39 -0.205 1.255 7.238 1.00 0.00 C ATOM 588 O ASP A 39 0.303 0.587 6.337 1.00 0.00 O ATOM 589 CB ASP A 39 -1.516 -0.658 8.175 1.00 0.00 C ATOM 590 CG ASP A 39 -0.508 -1.018 9.248 1.00 0.00 C ATOM 591 OD1 ASP A 39 0.422 -0.219 9.481 1.00 0.00 O ATOM 592 OD2 ASP A 39 -0.649 -2.101 9.856 1.00 0.00 O ATOM 0 H ASP A 39 -2.501 0.912 6.010 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.661 1.393 8.797 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.510 -0.970 8.495 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -1.286 -1.211 7.264 1.00 0.00 H new ATOM 597 N SER A 40 0.351 2.363 7.718 1.00 0.00 N ATOM 598 CA SER A 40 1.616 2.871 7.200 1.00 0.00 C ATOM 599 C SER A 40 2.757 2.578 8.169 1.00 0.00 C ATOM 600 O SER A 40 3.918 2.869 7.885 1.00 0.00 O ATOM 601 CB SER A 40 1.520 4.377 6.946 1.00 0.00 C ATOM 602 OG SER A 40 0.514 4.670 5.992 1.00 0.00 O ATOM 0 H SER A 40 -0.055 2.926 8.465 1.00 0.00 H new ATOM 0 HA SER A 40 1.824 2.364 6.258 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.301 4.893 7.881 1.00 0.00 H new ATOM 0 HB3 SER A 40 2.481 4.751 6.593 1.00 0.00 H new ATOM 0 HG SER A 40 0.014 3.854 5.783 1.00 0.00 H new ATOM 608 N ASN A 41 2.416 2.000 9.317 1.00 0.00 N ATOM 609 CA ASN A 41 3.411 1.668 10.330 1.00 0.00 C ATOM 610 C ASN A 41 3.263 0.219 10.783 1.00 0.00 C ATOM 611 O ASN A 41 3.272 -0.088 11.976 1.00 0.00 O ATOM 612 CB ASN A 41 3.279 2.606 11.531 1.00 0.00 C ATOM 613 CG ASN A 41 4.141 3.847 11.394 1.00 0.00 C ATOM 614 OD1 ASN A 41 5.249 3.908 11.928 1.00 0.00 O ATOM 615 ND2 ASN A 41 3.635 4.842 10.676 1.00 0.00 N ATOM 0 H ASN A 41 1.459 1.752 9.568 1.00 0.00 H new ATOM 0 HA ASN A 41 4.399 1.792 9.888 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.236 2.902 11.644 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.559 2.071 12.439 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.169 5.702 10.548 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.712 4.747 10.252 1.00 0.00 H new ATOM 622 N PRO A 42 3.125 -0.694 9.811 1.00 0.00 N ATOM 623 CA PRO A 42 2.973 -2.126 10.085 1.00 0.00 C ATOM 624 C PRO A 42 4.255 -2.752 10.625 1.00 0.00 C ATOM 625 O PRO A 42 5.305 -2.109 10.660 1.00 0.00 O ATOM 626 CB PRO A 42 2.626 -2.715 8.715 1.00 0.00 C ATOM 627 CG PRO A 42 3.208 -1.758 7.733 1.00 0.00 C ATOM 628 CD PRO A 42 3.106 -0.399 8.368 1.00 0.00 C ATOM 0 HA PRO A 42 2.220 -2.317 10.849 1.00 0.00 H new ATOM 0 HB2 PRO A 42 3.049 -3.712 8.594 1.00 0.00 H new ATOM 0 HB3 PRO A 42 1.548 -2.808 8.586 1.00 0.00 H new ATOM 0 HG2 PRO A 42 4.246 -2.008 7.512 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.665 -1.789 6.789 1.00 0.00 H new ATOM 0 HD2 PRO A 42 3.938 0.243 8.078 1.00 0.00 H new ATOM 0 HD3 PRO A 42 2.190 0.114 8.075 1.00 0.00 H new ATOM 636 N THR A 43 4.163 -4.010 11.044 1.00 0.00 N ATOM 637 CA THR A 43 5.315 -4.722 11.582 1.00 0.00 C ATOM 638 C THR A 43 5.718 -5.880 10.676 1.00 0.00 C ATOM 639 O THR A 43 4.909 -6.379 9.894 1.00 0.00 O ATOM 640 CB THR A 43 5.030 -5.266 12.994 1.00 0.00 C ATOM 641 OG1 THR A 43 6.173 -5.973 13.488 1.00 0.00 O ATOM 642 CG2 THR A 43 3.821 -6.190 12.984 1.00 0.00 C ATOM 0 H THR A 43 3.302 -4.557 11.021 1.00 0.00 H new ATOM 0 HA THR A 43 6.133 -4.004 11.635 1.00 0.00 H new ATOM 0 HB THR A 43 4.817 -4.421 13.648 1.00 0.00 H new ATOM 0 HG1 THR A 43 5.983 -6.314 14.387 1.00 0.00 H new ATOM 0 HG21 THR A 43 3.639 -6.562 13.992 1.00 0.00 H new ATOM 0 HG22 THR A 43 2.946 -5.641 12.636 1.00 0.00 H new ATOM 0 HG23 THR A 43 4.011 -7.030 12.316 1.00 0.00 H new ATOM 650 N ARG A 44 6.973 -6.303 10.786 1.00 0.00 N ATOM 651 CA ARG A 44 7.484 -7.402 9.976 1.00 0.00 C ATOM 652 C ARG A 44 6.400 -8.449 9.737 1.00 0.00 C ATOM 653 O ARG A 44 6.265 -8.977 8.633 1.00 0.00 O ATOM 654 CB ARG A 44 8.691 -8.048 10.657 1.00 0.00 C ATOM 655 CG ARG A 44 9.926 -7.161 10.678 1.00 0.00 C ATOM 656 CD ARG A 44 10.608 -7.124 9.320 1.00 0.00 C ATOM 657 NE ARG A 44 11.958 -6.573 9.401 1.00 0.00 N ATOM 658 CZ ARG A 44 12.219 -5.271 9.448 1.00 0.00 C ATOM 659 NH1 ARG A 44 11.226 -4.392 9.422 1.00 0.00 N ATOM 660 NH2 ARG A 44 13.474 -4.846 9.520 1.00 0.00 N ATOM 0 H ARG A 44 7.655 -5.901 11.429 1.00 0.00 H new ATOM 0 HA ARG A 44 7.794 -6.997 9.013 1.00 0.00 H new ATOM 0 HB2 ARG A 44 8.423 -8.308 11.681 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.932 -8.979 10.144 1.00 0.00 H new ATOM 0 HG2 ARG A 44 9.644 -6.150 10.973 1.00 0.00 H new ATOM 0 HG3 ARG A 44 10.626 -7.528 11.428 1.00 0.00 H new ATOM 0 HD2 ARG A 44 10.652 -8.132 8.909 1.00 0.00 H new ATOM 0 HD3 ARG A 44 10.012 -6.525 8.631 1.00 0.00 H new ATOM 0 HE ARG A 44 12.744 -7.223 9.423 1.00 0.00 H new ATOM 0 HH11 ARG A 44 10.260 -4.715 9.366 1.00 0.00 H new ATOM 0 HH12 ARG A 44 11.428 -3.393 9.458 1.00 0.00 H new ATOM 0 HH21 ARG A 44 14.240 -5.519 9.539 1.00 0.00 H new ATOM 0 HH22 ARG A 44 13.673 -3.846 9.556 1.00 0.00 H new ATOM 674 N LYS A 45 5.631 -8.746 10.779 1.00 0.00 N ATOM 675 CA LYS A 45 4.559 -9.730 10.684 1.00 0.00 C ATOM 676 C LYS A 45 3.590 -9.372 9.561 1.00 0.00 C ATOM 677 O LYS A 45 3.318 -10.187 8.681 1.00 0.00 O ATOM 678 CB LYS A 45 3.805 -9.822 12.012 1.00 0.00 C ATOM 679 CG LYS A 45 2.942 -11.066 12.136 1.00 0.00 C ATOM 680 CD LYS A 45 3.785 -12.311 12.356 1.00 0.00 C ATOM 681 CE LYS A 45 2.963 -13.444 12.950 1.00 0.00 C ATOM 682 NZ LYS A 45 3.774 -14.679 13.137 1.00 0.00 N ATOM 0 H LYS A 45 5.730 -8.319 11.700 1.00 0.00 H new ATOM 0 HA LYS A 45 5.007 -10.698 10.459 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.524 -9.806 12.831 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.175 -8.940 12.124 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.246 -10.946 12.966 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.343 -11.186 11.233 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.216 -12.632 11.408 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.616 -12.076 13.021 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.553 -13.130 13.910 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.117 -13.660 12.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.178 -15.428 13.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.145 -14.993 12.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.566 -14.480 13.780 1.00 0.00 H new ATOM 696 N MET A 46 3.075 -8.147 9.598 1.00 0.00 N ATOM 697 CA MET A 46 2.139 -7.681 8.582 1.00 0.00 C ATOM 698 C MET A 46 2.784 -7.700 7.199 1.00 0.00 C ATOM 699 O MET A 46 2.248 -8.293 6.261 1.00 0.00 O ATOM 700 CB MET A 46 1.656 -6.268 8.912 1.00 0.00 C ATOM 701 CG MET A 46 1.010 -6.151 10.283 1.00 0.00 C ATOM 702 SD MET A 46 -0.768 -6.449 10.241 1.00 0.00 S ATOM 703 CE MET A 46 -0.812 -8.162 9.720 1.00 0.00 C ATOM 0 H MET A 46 3.290 -7.460 10.320 1.00 0.00 H new ATOM 0 HA MET A 46 1.284 -8.357 8.575 1.00 0.00 H new ATOM 0 HB2 MET A 46 2.501 -5.582 8.858 1.00 0.00 H new ATOM 0 HB3 MET A 46 0.940 -5.951 8.154 1.00 0.00 H new ATOM 0 HG2 MET A 46 1.478 -6.863 10.963 1.00 0.00 H new ATOM 0 HG3 MET A 46 1.198 -5.156 10.685 1.00 0.00 H new ATOM 0 HE1 MET A 46 -1.732 -8.627 10.075 1.00 0.00 H new ATOM 0 HE2 MET A 46 -0.776 -8.212 8.632 1.00 0.00 H new ATOM 0 HE3 MET A 46 0.045 -8.691 10.136 1.00 0.00 H new ATOM 713 N LEU A 47 3.935 -7.050 7.079 1.00 0.00 N ATOM 714 CA LEU A 47 4.653 -6.992 5.811 1.00 0.00 C ATOM 715 C LEU A 47 4.827 -8.387 5.219 1.00 0.00 C ATOM 716 O LEU A 47 4.758 -8.570 4.004 1.00 0.00 O ATOM 717 CB LEU A 47 6.021 -6.334 6.005 1.00 0.00 C ATOM 718 CG LEU A 47 6.006 -4.893 6.516 1.00 0.00 C ATOM 719 CD1 LEU A 47 7.423 -4.400 6.763 1.00 0.00 C ATOM 720 CD2 LEU A 47 5.287 -3.985 5.529 1.00 0.00 C ATOM 0 H LEU A 47 4.392 -6.555 7.845 1.00 0.00 H new ATOM 0 HA LEU A 47 4.064 -6.393 5.116 1.00 0.00 H new ATOM 0 HB2 LEU A 47 6.598 -6.940 6.704 1.00 0.00 H new ATOM 0 HB3 LEU A 47 6.550 -6.355 5.052 1.00 0.00 H new ATOM 0 HG LEU A 47 5.465 -4.868 7.462 1.00 0.00 H new ATOM 0 HD11 LEU A 47 7.393 -3.373 7.126 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.904 -5.034 7.508 1.00 0.00 H new ATOM 0 HD13 LEU A 47 7.989 -4.439 5.832 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.286 -2.963 5.909 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.800 -4.014 4.568 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.260 -4.326 5.403 1.00 0.00 H new ATOM 732 N ASP A 48 5.051 -9.368 6.087 1.00 0.00 N ATOM 733 CA ASP A 48 5.231 -10.748 5.651 1.00 0.00 C ATOM 734 C ASP A 48 3.936 -11.308 5.072 1.00 0.00 C ATOM 735 O ASP A 48 3.928 -11.883 3.982 1.00 0.00 O ATOM 736 CB ASP A 48 5.699 -11.617 6.819 1.00 0.00 C ATOM 737 CG ASP A 48 6.212 -12.970 6.366 1.00 0.00 C ATOM 738 OD1 ASP A 48 6.838 -13.036 5.287 1.00 0.00 O ATOM 739 OD2 ASP A 48 5.989 -13.962 7.090 1.00 0.00 O ATOM 0 H ASP A 48 5.112 -9.233 7.096 1.00 0.00 H new ATOM 0 HA ASP A 48 5.992 -10.760 4.871 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.488 -11.096 7.362 1.00 0.00 H new ATOM 0 HB3 ASP A 48 4.873 -11.760 7.516 1.00 0.00 H new ATOM 744 N HIS A 49 2.842 -11.139 5.807 1.00 0.00 N ATOM 745 CA HIS A 49 1.540 -11.628 5.367 1.00 0.00 C ATOM 746 C HIS A 49 1.111 -10.941 4.074 1.00 0.00 C ATOM 747 O HIS A 49 0.875 -11.598 3.059 1.00 0.00 O ATOM 748 CB HIS A 49 0.490 -11.397 6.453 1.00 0.00 C ATOM 749 CG HIS A 49 -0.846 -11.992 6.132 1.00 0.00 C ATOM 750 ND1 HIS A 49 -1.224 -13.255 6.537 1.00 0.00 N ATOM 751 CD2 HIS A 49 -1.896 -11.490 5.441 1.00 0.00 C ATOM 752 CE1 HIS A 49 -2.448 -13.504 6.107 1.00 0.00 C ATOM 753 NE2 HIS A 49 -2.879 -12.449 5.440 1.00 0.00 N ATOM 0 H HIS A 49 2.831 -10.667 6.711 1.00 0.00 H new ATOM 0 HA HIS A 49 1.627 -12.698 5.179 1.00 0.00 H new ATOM 0 HB2 HIS A 49 0.851 -11.819 7.391 1.00 0.00 H new ATOM 0 HB3 HIS A 49 0.372 -10.325 6.611 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -1.951 -10.516 4.977 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -3.002 -14.416 6.273 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -3.793 -12.361 4.996 1.00 0.00 H new ATOM 762 N ILE A 50 1.012 -9.617 4.118 1.00 0.00 N ATOM 763 CA ILE A 50 0.612 -8.842 2.950 1.00 0.00 C ATOM 764 C ILE A 50 1.348 -9.312 1.700 1.00 0.00 C ATOM 765 O ILE A 50 0.739 -9.523 0.651 1.00 0.00 O ATOM 766 CB ILE A 50 0.877 -7.339 3.153 1.00 0.00 C ATOM 767 CG1 ILE A 50 0.146 -6.833 4.399 1.00 0.00 C ATOM 768 CG2 ILE A 50 0.446 -6.553 1.924 1.00 0.00 C ATOM 769 CD1 ILE A 50 0.848 -5.684 5.087 1.00 0.00 C ATOM 0 H ILE A 50 1.203 -9.058 4.950 1.00 0.00 H new ATOM 0 HA ILE A 50 -0.459 -8.999 2.819 1.00 0.00 H new ATOM 0 HB ILE A 50 1.947 -7.191 3.297 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -0.859 -6.518 4.118 1.00 0.00 H new ATOM 0 HG13 ILE A 50 0.036 -7.656 5.105 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.640 -5.492 2.084 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.008 -6.898 1.056 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.619 -6.705 1.750 1.00 0.00 H new ATOM 0 HD11 ILE A 50 0.273 -5.378 5.961 1.00 0.00 H new ATOM 0 HD12 ILE A 50 1.843 -6.000 5.400 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.934 -4.845 4.397 1.00 0.00 H new ATOM 781 N ALA A 51 2.661 -9.475 1.819 1.00 0.00 N ATOM 782 CA ALA A 51 3.480 -9.924 0.700 1.00 0.00 C ATOM 783 C ALA A 51 3.088 -11.332 0.263 1.00 0.00 C ATOM 784 O ALA A 51 3.302 -11.718 -0.887 1.00 0.00 O ATOM 785 CB ALA A 51 4.955 -9.877 1.073 1.00 0.00 C ATOM 0 H ALA A 51 3.181 -9.303 2.680 1.00 0.00 H new ATOM 0 HA ALA A 51 3.307 -9.250 -0.139 1.00 0.00 H new ATOM 0 HB1 ALA A 51 5.555 -10.215 0.228 1.00 0.00 H new ATOM 0 HB2 ALA A 51 5.233 -8.855 1.330 1.00 0.00 H new ATOM 0 HB3 ALA A 51 5.135 -10.528 1.929 1.00 0.00 H new ATOM 791 N HIS A 52 2.513 -12.095 1.187 1.00 0.00 N ATOM 792 CA HIS A 52 2.092 -13.461 0.896 1.00 0.00 C ATOM 793 C HIS A 52 0.784 -13.469 0.109 1.00 0.00 C ATOM 794 O HIS A 52 0.615 -14.256 -0.822 1.00 0.00 O ATOM 795 CB HIS A 52 1.925 -14.253 2.193 1.00 0.00 C ATOM 796 CG HIS A 52 1.556 -15.688 1.976 1.00 0.00 C ATOM 797 ND1 HIS A 52 0.456 -16.244 1.416 1.00 0.00 N flip ATOM 798 CD2 HIS A 52 2.365 -16.739 2.354 1.00 0.00 C flip ATOM 799 CE1 HIS A 52 0.620 -17.607 1.465 1.00 0.00 C flip ATOM 800 NE2 HIS A 52 1.780 -17.879 2.035 1.00 0.00 N flip ATOM 0 H HIS A 52 2.328 -11.791 2.143 1.00 0.00 H new ATOM 0 HA HIS A 52 2.865 -13.932 0.289 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.855 -14.207 2.759 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.157 -13.777 2.803 1.00 0.00 H new ATOM 0 HD2 HIS A 52 3.327 -16.644 2.836 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -0.085 -18.338 1.097 1.00 0.00 H new ATOM 0 HE2 HIS A 52 2.159 -18.811 2.201 1.00 0.00 H new ATOM 809 N GLU A 53 -0.137 -12.590 0.491 1.00 0.00 N ATOM 810 CA GLU A 53 -1.429 -12.499 -0.178 1.00 0.00 C ATOM 811 C GLU A 53 -1.292 -11.813 -1.535 1.00 0.00 C ATOM 812 O GLU A 53 -2.012 -12.133 -2.480 1.00 0.00 O ATOM 813 CB GLU A 53 -2.427 -11.734 0.694 1.00 0.00 C ATOM 814 CG GLU A 53 -2.325 -10.224 0.554 1.00 0.00 C ATOM 815 CD GLU A 53 -3.486 -9.499 1.206 1.00 0.00 C ATOM 816 OE1 GLU A 53 -4.599 -9.529 0.640 1.00 0.00 O ATOM 817 OE2 GLU A 53 -3.282 -8.901 2.283 1.00 0.00 O ATOM 0 H GLU A 53 -0.012 -11.931 1.260 1.00 0.00 H new ATOM 0 HA GLU A 53 -1.799 -13.512 -0.338 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.438 -12.047 0.434 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -2.267 -12.005 1.738 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -1.391 -9.883 1.001 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.286 -9.963 -0.503 1.00 0.00 H new ATOM 824 N VAL A 54 -0.362 -10.867 -1.622 1.00 0.00 N ATOM 825 CA VAL A 54 -0.129 -10.136 -2.861 1.00 0.00 C ATOM 826 C VAL A 54 0.699 -10.962 -3.839 1.00 0.00 C ATOM 827 O VAL A 54 0.601 -10.788 -5.053 1.00 0.00 O ATOM 828 CB VAL A 54 0.591 -8.800 -2.598 1.00 0.00 C ATOM 829 CG1 VAL A 54 0.534 -7.910 -3.830 1.00 0.00 C ATOM 830 CG2 VAL A 54 -0.017 -8.096 -1.394 1.00 0.00 C ATOM 0 H VAL A 54 0.242 -10.589 -0.849 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.107 -9.934 -3.297 1.00 0.00 H new ATOM 0 HB VAL A 54 1.638 -9.009 -2.379 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.048 -6.971 -3.625 1.00 0.00 H new ATOM 0 HG12 VAL A 54 1.019 -8.414 -4.666 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -0.506 -7.706 -4.084 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.504 -7.154 -1.222 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.072 -7.898 -1.583 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.082 -8.731 -0.513 1.00 0.00 H new ATOM 840 N GLY A 55 1.515 -11.864 -3.302 1.00 0.00 N ATOM 841 CA GLY A 55 2.348 -12.704 -4.141 1.00 0.00 C ATOM 842 C GLY A 55 3.597 -11.990 -4.619 1.00 0.00 C ATOM 843 O GLY A 55 4.027 -12.171 -5.759 1.00 0.00 O ATOM 0 H GLY A 55 1.614 -12.028 -2.300 1.00 0.00 H new ATOM 0 HA2 GLY A 55 2.634 -13.597 -3.585 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.771 -13.037 -5.004 1.00 0.00 H new ATOM 847 N LEU A 56 4.181 -11.176 -3.747 1.00 0.00 N ATOM 848 CA LEU A 56 5.388 -10.430 -4.086 1.00 0.00 C ATOM 849 C LEU A 56 6.466 -10.628 -3.025 1.00 0.00 C ATOM 850 O LEU A 56 6.168 -10.758 -1.837 1.00 0.00 O ATOM 851 CB LEU A 56 5.067 -8.942 -4.232 1.00 0.00 C ATOM 852 CG LEU A 56 5.951 -8.157 -5.202 1.00 0.00 C ATOM 853 CD1 LEU A 56 5.819 -8.712 -6.612 1.00 0.00 C ATOM 854 CD2 LEU A 56 5.593 -6.679 -5.173 1.00 0.00 C ATOM 0 H LEU A 56 3.838 -11.016 -2.800 1.00 0.00 H new ATOM 0 HA LEU A 56 5.765 -10.809 -5.036 1.00 0.00 H new ATOM 0 HB2 LEU A 56 4.031 -8.844 -4.556 1.00 0.00 H new ATOM 0 HB3 LEU A 56 5.139 -8.477 -3.249 1.00 0.00 H new ATOM 0 HG LEU A 56 6.989 -8.265 -4.887 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.455 -8.141 -7.289 1.00 0.00 H new ATOM 0 HD12 LEU A 56 6.126 -9.758 -6.621 1.00 0.00 H new ATOM 0 HD13 LEU A 56 4.782 -8.635 -6.938 1.00 0.00 H new ATOM 0 HD21 LEU A 56 6.232 -6.136 -5.869 1.00 0.00 H new ATOM 0 HD22 LEU A 56 4.550 -6.552 -5.463 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.740 -6.289 -4.166 1.00 0.00 H new ATOM 866 N LYS A 57 7.721 -10.647 -3.461 1.00 0.00 N ATOM 867 CA LYS A 57 8.846 -10.825 -2.549 1.00 0.00 C ATOM 868 C LYS A 57 8.669 -9.974 -1.296 1.00 0.00 C ATOM 869 O LYS A 57 8.575 -8.749 -1.372 1.00 0.00 O ATOM 870 CB LYS A 57 10.157 -10.458 -3.247 1.00 0.00 C ATOM 871 CG LYS A 57 10.591 -11.468 -4.297 1.00 0.00 C ATOM 872 CD LYS A 57 12.104 -11.567 -4.383 1.00 0.00 C ATOM 873 CE LYS A 57 12.686 -10.465 -5.255 1.00 0.00 C ATOM 874 NZ LYS A 57 14.169 -10.559 -5.351 1.00 0.00 N ATOM 0 H LYS A 57 7.985 -10.541 -4.440 1.00 0.00 H new ATOM 0 HA LYS A 57 8.880 -11.874 -2.253 1.00 0.00 H new ATOM 0 HB2 LYS A 57 10.047 -9.481 -3.718 1.00 0.00 H new ATOM 0 HB3 LYS A 57 10.944 -10.364 -2.498 1.00 0.00 H new ATOM 0 HG2 LYS A 57 10.175 -12.446 -4.056 1.00 0.00 H new ATOM 0 HG3 LYS A 57 10.188 -11.180 -5.268 1.00 0.00 H new ATOM 0 HD2 LYS A 57 12.531 -11.504 -3.382 1.00 0.00 H new ATOM 0 HD3 LYS A 57 12.384 -12.539 -4.789 1.00 0.00 H new ATOM 0 HE2 LYS A 57 12.253 -10.525 -6.253 1.00 0.00 H new ATOM 0 HE3 LYS A 57 12.409 -9.493 -4.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 14.527 -9.791 -5.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 14.584 -10.476 -4.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 14.433 -11.476 -5.765 1.00 0.00 H new ATOM 888 N LYS A 58 8.628 -10.631 -0.141 1.00 0.00 N ATOM 889 CA LYS A 58 8.466 -9.936 1.130 1.00 0.00 C ATOM 890 C LYS A 58 9.278 -8.645 1.151 1.00 0.00 C ATOM 891 O LYS A 58 8.750 -7.573 1.446 1.00 0.00 O ATOM 892 CB LYS A 58 8.895 -10.840 2.288 1.00 0.00 C ATOM 893 CG LYS A 58 8.150 -10.565 3.582 1.00 0.00 C ATOM 894 CD LYS A 58 8.842 -9.495 4.408 1.00 0.00 C ATOM 895 CE LYS A 58 8.608 -9.701 5.897 1.00 0.00 C ATOM 896 NZ LYS A 58 9.137 -8.566 6.704 1.00 0.00 N ATOM 0 H LYS A 58 8.705 -11.645 -0.060 1.00 0.00 H new ATOM 0 HA LYS A 58 7.412 -9.684 1.246 1.00 0.00 H new ATOM 0 HB2 LYS A 58 8.739 -11.880 2.003 1.00 0.00 H new ATOM 0 HB3 LYS A 58 9.964 -10.713 2.460 1.00 0.00 H new ATOM 0 HG2 LYS A 58 7.131 -10.249 3.356 1.00 0.00 H new ATOM 0 HG3 LYS A 58 8.077 -11.484 4.163 1.00 0.00 H new ATOM 0 HD2 LYS A 58 9.912 -9.510 4.201 1.00 0.00 H new ATOM 0 HD3 LYS A 58 8.474 -8.512 4.113 1.00 0.00 H new ATOM 0 HE2 LYS A 58 7.540 -9.813 6.085 1.00 0.00 H new ATOM 0 HE3 LYS A 58 9.087 -10.627 6.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 8.943 -8.736 7.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 10.163 -8.485 6.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 8.674 -7.683 6.407 1.00 0.00 H new ATOM 910 N ARG A 59 10.565 -8.755 0.835 1.00 0.00 N ATOM 911 CA ARG A 59 11.449 -7.597 0.818 1.00 0.00 C ATOM 912 C ARG A 59 10.844 -6.463 -0.005 1.00 0.00 C ATOM 913 O ARG A 59 10.597 -5.372 0.509 1.00 0.00 O ATOM 914 CB ARG A 59 12.816 -7.980 0.249 1.00 0.00 C ATOM 915 CG ARG A 59 13.961 -7.142 0.795 1.00 0.00 C ATOM 916 CD ARG A 59 14.263 -7.489 2.244 1.00 0.00 C ATOM 917 NE ARG A 59 14.786 -8.845 2.385 1.00 0.00 N ATOM 918 CZ ARG A 59 14.018 -9.915 2.560 1.00 0.00 C ATOM 919 NH1 ARG A 59 12.700 -9.786 2.615 1.00 0.00 N ATOM 920 NH2 ARG A 59 14.569 -11.116 2.680 1.00 0.00 N ATOM 0 H ARG A 59 11.018 -9.635 0.587 1.00 0.00 H new ATOM 0 HA ARG A 59 11.574 -7.252 1.844 1.00 0.00 H new ATOM 0 HB2 ARG A 59 13.010 -9.030 0.468 1.00 0.00 H new ATOM 0 HB3 ARG A 59 12.789 -7.880 -0.836 1.00 0.00 H new ATOM 0 HG2 ARG A 59 14.852 -7.302 0.188 1.00 0.00 H new ATOM 0 HG3 ARG A 59 13.708 -6.084 0.718 1.00 0.00 H new ATOM 0 HD2 ARG A 59 14.986 -6.778 2.644 1.00 0.00 H new ATOM 0 HD3 ARG A 59 13.355 -7.387 2.838 1.00 0.00 H new ATOM 0 HE ARG A 59 15.797 -8.978 2.347 1.00 0.00 H new ATOM 0 HH11 ARG A 59 12.274 -8.864 2.523 1.00 0.00 H new ATOM 0 HH12 ARG A 59 12.112 -10.609 2.749 1.00 0.00 H new ATOM 0 HH21 ARG A 59 15.583 -11.218 2.638 1.00 0.00 H new ATOM 0 HH22 ARG A 59 13.979 -11.937 2.814 1.00 0.00 H new ATOM 934 N VAL A 60 10.608 -6.728 -1.286 1.00 0.00 N ATOM 935 CA VAL A 60 10.031 -5.731 -2.180 1.00 0.00 C ATOM 936 C VAL A 60 8.798 -5.084 -1.559 1.00 0.00 C ATOM 937 O VAL A 60 8.573 -3.883 -1.707 1.00 0.00 O ATOM 938 CB VAL A 60 9.645 -6.350 -3.536 1.00 0.00 C ATOM 939 CG1 VAL A 60 9.045 -5.295 -4.453 1.00 0.00 C ATOM 940 CG2 VAL A 60 10.854 -7.007 -4.185 1.00 0.00 C ATOM 0 H VAL A 60 10.808 -7.625 -1.728 1.00 0.00 H new ATOM 0 HA VAL A 60 10.795 -4.970 -2.341 1.00 0.00 H new ATOM 0 HB VAL A 60 8.891 -7.118 -3.364 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.778 -5.751 -5.407 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.152 -4.875 -3.989 1.00 0.00 H new ATOM 0 HG13 VAL A 60 9.774 -4.502 -4.621 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.563 -7.439 -5.142 1.00 0.00 H new ATOM 0 HG22 VAL A 60 11.632 -6.260 -4.345 1.00 0.00 H new ATOM 0 HG23 VAL A 60 11.235 -7.793 -3.533 1.00 0.00 H new ATOM 950 N VAL A 61 8.002 -5.889 -0.862 1.00 0.00 N ATOM 951 CA VAL A 61 6.791 -5.395 -0.217 1.00 0.00 C ATOM 952 C VAL A 61 7.127 -4.552 1.009 1.00 0.00 C ATOM 953 O VAL A 61 6.472 -3.546 1.279 1.00 0.00 O ATOM 954 CB VAL A 61 5.869 -6.553 0.208 1.00 0.00 C ATOM 955 CG1 VAL A 61 4.696 -6.031 1.024 1.00 0.00 C ATOM 956 CG2 VAL A 61 5.380 -7.319 -1.013 1.00 0.00 C ATOM 0 H VAL A 61 8.174 -6.886 -0.730 1.00 0.00 H new ATOM 0 HA VAL A 61 6.272 -4.777 -0.949 1.00 0.00 H new ATOM 0 HB VAL A 61 6.440 -7.238 0.835 1.00 0.00 H new ATOM 0 HG11 VAL A 61 4.056 -6.864 1.315 1.00 0.00 H new ATOM 0 HG12 VAL A 61 5.069 -5.530 1.918 1.00 0.00 H new ATOM 0 HG13 VAL A 61 4.122 -5.324 0.425 1.00 0.00 H new ATOM 0 HG21 VAL A 61 4.730 -8.134 -0.695 1.00 0.00 H new ATOM 0 HG22 VAL A 61 4.825 -6.646 -1.667 1.00 0.00 H new ATOM 0 HG23 VAL A 61 6.235 -7.727 -1.553 1.00 0.00 H new ATOM 966 N GLN A 62 8.151 -4.970 1.745 1.00 0.00 N ATOM 967 CA GLN A 62 8.573 -4.253 2.942 1.00 0.00 C ATOM 968 C GLN A 62 9.171 -2.897 2.582 1.00 0.00 C ATOM 969 O GLN A 62 8.700 -1.857 3.042 1.00 0.00 O ATOM 970 CB GLN A 62 9.593 -5.081 3.726 1.00 0.00 C ATOM 971 CG GLN A 62 10.503 -4.246 4.612 1.00 0.00 C ATOM 972 CD GLN A 62 11.419 -5.095 5.471 1.00 0.00 C ATOM 973 OE1 GLN A 62 11.557 -4.860 6.672 1.00 0.00 O ATOM 974 NE2 GLN A 62 12.053 -6.088 4.859 1.00 0.00 N ATOM 0 H GLN A 62 8.704 -5.801 1.534 1.00 0.00 H new ATOM 0 HA GLN A 62 7.694 -4.088 3.565 1.00 0.00 H new ATOM 0 HB2 GLN A 62 9.062 -5.805 4.344 1.00 0.00 H new ATOM 0 HB3 GLN A 62 10.204 -5.649 3.024 1.00 0.00 H new ATOM 0 HG2 GLN A 62 11.105 -3.585 3.988 1.00 0.00 H new ATOM 0 HG3 GLN A 62 9.894 -3.610 5.255 1.00 0.00 H new ATOM 0 HE21 GLN A 62 11.909 -6.247 3.862 1.00 0.00 H new ATOM 0 HE22 GLN A 62 12.684 -6.692 5.386 1.00 0.00 H new ATOM 983 N VAL A 63 10.213 -2.915 1.757 1.00 0.00 N ATOM 984 CA VAL A 63 10.876 -1.687 1.334 1.00 0.00 C ATOM 985 C VAL A 63 9.890 -0.729 0.676 1.00 0.00 C ATOM 986 O VAL A 63 9.872 0.464 0.979 1.00 0.00 O ATOM 987 CB VAL A 63 12.025 -1.979 0.351 1.00 0.00 C ATOM 988 CG1 VAL A 63 12.657 -0.683 -0.133 1.00 0.00 C ATOM 989 CG2 VAL A 63 13.065 -2.879 1.000 1.00 0.00 C ATOM 0 H VAL A 63 10.617 -3.767 1.368 1.00 0.00 H new ATOM 0 HA VAL A 63 11.285 -1.223 2.232 1.00 0.00 H new ATOM 0 HB VAL A 63 11.616 -2.500 -0.514 1.00 0.00 H new ATOM 0 HG11 VAL A 63 13.467 -0.910 -0.827 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.905 -0.078 -0.639 1.00 0.00 H new ATOM 0 HG13 VAL A 63 13.053 -0.131 0.719 1.00 0.00 H new ATOM 0 HG21 VAL A 63 13.870 -3.075 0.291 1.00 0.00 H new ATOM 0 HG22 VAL A 63 13.472 -2.387 1.884 1.00 0.00 H new ATOM 0 HG23 VAL A 63 12.600 -3.821 1.291 1.00 0.00 H new ATOM 999 N TRP A 64 9.070 -1.259 -0.225 1.00 0.00 N ATOM 1000 CA TRP A 64 8.080 -0.450 -0.926 1.00 0.00 C ATOM 1001 C TRP A 64 7.394 0.520 0.030 1.00 0.00 C ATOM 1002 O TRP A 64 7.183 1.687 -0.301 1.00 0.00 O ATOM 1003 CB TRP A 64 7.038 -1.349 -1.594 1.00 0.00 C ATOM 1004 CG TRP A 64 6.016 -0.589 -2.384 1.00 0.00 C ATOM 1005 CD1 TRP A 64 6.072 -0.280 -3.713 1.00 0.00 C ATOM 1006 CD2 TRP A 64 4.789 -0.039 -1.894 1.00 0.00 C ATOM 1007 NE1 TRP A 64 4.953 0.428 -4.079 1.00 0.00 N ATOM 1008 CE2 TRP A 64 4.149 0.588 -2.981 1.00 0.00 C ATOM 1009 CE3 TRP A 64 4.166 -0.018 -0.643 1.00 0.00 C ATOM 1010 CZ2 TRP A 64 2.920 1.229 -2.853 1.00 0.00 C ATOM 1011 CZ3 TRP A 64 2.946 0.619 -0.517 1.00 0.00 C ATOM 1012 CH2 TRP A 64 2.333 1.234 -1.616 1.00 0.00 C ATOM 0 H TRP A 64 9.071 -2.245 -0.487 1.00 0.00 H new ATOM 0 HA TRP A 64 8.596 0.128 -1.692 1.00 0.00 H new ATOM 0 HB2 TRP A 64 7.546 -2.054 -2.253 1.00 0.00 H new ATOM 0 HB3 TRP A 64 6.531 -1.937 -0.828 1.00 0.00 H new ATOM 0 HD1 TRP A 64 6.878 -0.552 -4.379 1.00 0.00 H new ATOM 0 HE1 TRP A 64 4.753 0.778 -5.016 1.00 0.00 H new ATOM 0 HE3 TRP A 64 4.630 -0.491 0.210 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 2.447 1.705 -3.699 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 2.457 0.643 0.446 1.00 0.00 H new ATOM 0 HH2 TRP A 64 1.378 1.722 -1.485 1.00 0.00 H new ATOM 1023 N PHE A 65 7.048 0.031 1.216 1.00 0.00 N ATOM 1024 CA PHE A 65 6.385 0.855 2.219 1.00 0.00 C ATOM 1025 C PHE A 65 7.293 1.995 2.673 1.00 0.00 C ATOM 1026 O PHE A 65 6.842 3.124 2.859 1.00 0.00 O ATOM 1027 CB PHE A 65 5.978 0.003 3.423 1.00 0.00 C ATOM 1028 CG PHE A 65 4.595 -0.572 3.310 1.00 0.00 C ATOM 1029 CD1 PHE A 65 4.301 -1.518 2.340 1.00 0.00 C ATOM 1030 CD2 PHE A 65 3.590 -0.168 4.173 1.00 0.00 C ATOM 1031 CE1 PHE A 65 3.029 -2.048 2.233 1.00 0.00 C ATOM 1032 CE2 PHE A 65 2.316 -0.695 4.071 1.00 0.00 C ATOM 1033 CZ PHE A 65 2.036 -1.637 3.100 1.00 0.00 C ATOM 0 H PHE A 65 7.216 -0.932 1.506 1.00 0.00 H new ATOM 0 HA PHE A 65 5.491 1.283 1.767 1.00 0.00 H new ATOM 0 HB2 PHE A 65 6.693 -0.811 3.540 1.00 0.00 H new ATOM 0 HB3 PHE A 65 6.037 0.612 4.325 1.00 0.00 H new ATOM 0 HD1 PHE A 65 5.074 -1.844 1.661 1.00 0.00 H new ATOM 0 HD2 PHE A 65 3.804 0.567 4.935 1.00 0.00 H new ATOM 0 HE1 PHE A 65 2.812 -2.783 1.472 1.00 0.00 H new ATOM 0 HE2 PHE A 65 1.541 -0.371 4.749 1.00 0.00 H new ATOM 0 HZ PHE A 65 1.042 -2.051 3.019 1.00 0.00 H new ATOM 1043 N GLN A 66 8.574 1.688 2.850 1.00 0.00 N ATOM 1044 CA GLN A 66 9.545 2.686 3.283 1.00 0.00 C ATOM 1045 C GLN A 66 9.636 3.829 2.278 1.00 0.00 C ATOM 1046 O GLN A 66 9.631 5.001 2.654 1.00 0.00 O ATOM 1047 CB GLN A 66 10.921 2.043 3.467 1.00 0.00 C ATOM 1048 CG GLN A 66 11.158 1.503 4.868 1.00 0.00 C ATOM 1049 CD GLN A 66 12.468 0.750 4.990 1.00 0.00 C ATOM 1050 OE1 GLN A 66 13.494 1.177 4.461 1.00 0.00 O ATOM 1051 NE2 GLN A 66 12.440 -0.378 5.691 1.00 0.00 N ATOM 0 H GLN A 66 8.963 0.757 2.700 1.00 0.00 H new ATOM 0 HA GLN A 66 9.210 3.092 4.238 1.00 0.00 H new ATOM 0 HB2 GLN A 66 11.032 1.230 2.750 1.00 0.00 H new ATOM 0 HB3 GLN A 66 11.691 2.779 3.235 1.00 0.00 H new ATOM 0 HG2 GLN A 66 11.151 2.330 5.578 1.00 0.00 H new ATOM 0 HG3 GLN A 66 10.336 0.841 5.142 1.00 0.00 H new ATOM 0 HE21 GLN A 66 11.567 -0.695 6.113 1.00 0.00 H new ATOM 0 HE22 GLN A 66 13.292 -0.927 5.808 1.00 0.00 H new ATOM 1060 N ASN A 67 9.720 3.481 0.998 1.00 0.00 N ATOM 1061 CA ASN A 67 9.813 4.479 -0.062 1.00 0.00 C ATOM 1062 C ASN A 67 8.617 5.425 -0.023 1.00 0.00 C ATOM 1063 O ASN A 67 8.766 6.639 -0.169 1.00 0.00 O ATOM 1064 CB ASN A 67 9.893 3.796 -1.428 1.00 0.00 C ATOM 1065 CG ASN A 67 11.294 3.316 -1.753 1.00 0.00 C ATOM 1066 OD1 ASN A 67 12.282 3.938 -1.361 1.00 0.00 O ATOM 1067 ND2 ASN A 67 11.387 2.205 -2.474 1.00 0.00 N ATOM 0 H ASN A 67 9.726 2.515 0.669 1.00 0.00 H new ATOM 0 HA ASN A 67 10.720 5.061 0.099 1.00 0.00 H new ATOM 0 HB2 ASN A 67 9.208 2.949 -1.448 1.00 0.00 H new ATOM 0 HB3 ASN A 67 9.562 4.492 -2.199 1.00 0.00 H new ATOM 0 HD21 ASN A 67 12.304 1.835 -2.724 1.00 0.00 H new ATOM 0 HD22 ASN A 67 10.542 1.722 -2.778 1.00 0.00 H new ATOM 1074 N THR A 68 7.429 4.862 0.174 1.00 0.00 N ATOM 1075 CA THR A 68 6.207 5.655 0.231 1.00 0.00 C ATOM 1076 C THR A 68 6.241 6.635 1.398 1.00 0.00 C ATOM 1077 O THR A 68 5.965 7.823 1.232 1.00 0.00 O ATOM 1078 CB THR A 68 4.961 4.758 0.364 1.00 0.00 C ATOM 1079 OG1 THR A 68 4.966 3.757 -0.660 1.00 0.00 O ATOM 1080 CG2 THR A 68 3.688 5.584 0.267 1.00 0.00 C ATOM 0 H THR A 68 7.287 3.859 0.297 1.00 0.00 H new ATOM 0 HA THR A 68 6.147 6.211 -0.705 1.00 0.00 H new ATOM 0 HB THR A 68 4.989 4.276 1.341 1.00 0.00 H new ATOM 0 HG1 THR A 68 5.644 3.080 -0.452 1.00 0.00 H new ATOM 0 HG21 THR A 68 2.822 4.930 0.364 1.00 0.00 H new ATOM 0 HG22 THR A 68 3.674 6.325 1.066 1.00 0.00 H new ATOM 0 HG23 THR A 68 3.655 6.090 -0.698 1.00 0.00 H new ATOM 1088 N ARG A 69 6.582 6.129 2.579 1.00 0.00 N ATOM 1089 CA ARG A 69 6.652 6.961 3.774 1.00 0.00 C ATOM 1090 C ARG A 69 7.695 8.062 3.610 1.00 0.00 C ATOM 1091 O ARG A 69 7.405 9.241 3.813 1.00 0.00 O ATOM 1092 CB ARG A 69 6.986 6.105 4.998 1.00 0.00 C ATOM 1093 CG ARG A 69 5.761 5.543 5.701 1.00 0.00 C ATOM 1094 CD ARG A 69 6.008 5.363 7.191 1.00 0.00 C ATOM 1095 NE ARG A 69 6.051 6.641 7.897 1.00 0.00 N ATOM 1096 CZ ARG A 69 6.679 6.820 9.054 1.00 0.00 C ATOM 1097 NH1 ARG A 69 7.314 5.809 9.631 1.00 0.00 N ATOM 1098 NH2 ARG A 69 6.674 8.013 9.635 1.00 0.00 N ATOM 0 H ARG A 69 6.814 5.148 2.734 1.00 0.00 H new ATOM 0 HA ARG A 69 5.677 7.427 3.920 1.00 0.00 H new ATOM 0 HB2 ARG A 69 7.628 5.280 4.689 1.00 0.00 H new ATOM 0 HB3 ARG A 69 7.557 6.706 5.706 1.00 0.00 H new ATOM 0 HG2 ARG A 69 4.914 6.212 5.550 1.00 0.00 H new ATOM 0 HG3 ARG A 69 5.493 4.584 5.257 1.00 0.00 H new ATOM 0 HD2 ARG A 69 5.221 4.740 7.616 1.00 0.00 H new ATOM 0 HD3 ARG A 69 6.949 4.834 7.341 1.00 0.00 H new ATOM 0 HE ARG A 69 5.573 7.439 7.479 1.00 0.00 H new ATOM 0 HH11 ARG A 69 7.321 4.891 9.187 1.00 0.00 H new ATOM 0 HH12 ARG A 69 7.795 5.949 10.519 1.00 0.00 H new ATOM 0 HH21 ARG A 69 6.188 8.793 9.193 1.00 0.00 H new ATOM 0 HH22 ARG A 69 7.156 8.150 10.523 1.00 0.00 H new