USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=13 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 -64:sc= -0.68 USER MOD Set 1.2: A 28 GLN : amide:sc= 0.935 K(o=0.26,f=-1.3) USER MOD Single : A 23 THR OG1 : rot -24:sc= 0.118 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 GLN :FLIP amide:sc= -0.651 F(o=-1.6,f=-0.65) USER MOD Single : A 35 LYS NZ :NH3+ -127:sc= -3.64! (180deg=-6.72!) USER MOD Single : A 36 TYR OH : rot 150:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.107 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 MET CE :methyl -151:sc= -0.399 (180deg=-1.07) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 52 HIS : no HD1:sc= -0.129 X(o=-0.13,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 155:sc= -0.0303 (180deg=-0.767) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 GLN :FLIP amide:sc= 0.00428 F(o=-0.5,f=0.0043) USER MOD Single : A 66 GLN : amide:sc= -0.338 X(o=-0.34,f=0) USER MOD Single : A 67 ASN :FLIP amide:sc= -0.705 F(o=-1.6!,f=-0.7) USER MOD Single : A 68 THR OG1 : rot 77:sc= 0.694 USER MOD ----------------------------------------------------------------- ATOM 301 N THR A 23 10.479 -6.893 -10.062 1.00 0.00 N ATOM 302 CA THR A 23 9.616 -5.783 -10.447 1.00 0.00 C ATOM 303 C THR A 23 8.240 -5.908 -9.803 1.00 0.00 C ATOM 304 O THR A 23 7.943 -6.901 -9.139 1.00 0.00 O ATOM 305 CB THR A 23 9.450 -5.705 -11.976 1.00 0.00 C ATOM 306 OG1 THR A 23 9.006 -6.968 -12.486 1.00 0.00 O ATOM 307 CG2 THR A 23 10.760 -5.315 -12.644 1.00 0.00 C ATOM 0 HA THR A 23 10.097 -4.871 -10.095 1.00 0.00 H new ATOM 0 HB THR A 23 8.705 -4.941 -12.200 1.00 0.00 H new ATOM 0 HG1 THR A 23 9.267 -7.681 -11.867 1.00 0.00 H new ATOM 0 HG21 THR A 23 10.618 -5.266 -13.724 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.080 -4.340 -12.276 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.522 -6.059 -12.412 1.00 0.00 H new ATOM 315 N ILE A 24 7.404 -4.895 -10.005 1.00 0.00 N ATOM 316 CA ILE A 24 6.058 -4.893 -9.445 1.00 0.00 C ATOM 317 C ILE A 24 5.006 -4.789 -10.544 1.00 0.00 C ATOM 318 O ILE A 24 5.276 -4.281 -11.633 1.00 0.00 O ATOM 319 CB ILE A 24 5.863 -3.733 -8.451 1.00 0.00 C ATOM 320 CG1 ILE A 24 6.952 -3.765 -7.377 1.00 0.00 C ATOM 321 CG2 ILE A 24 4.482 -3.805 -7.817 1.00 0.00 C ATOM 322 CD1 ILE A 24 6.715 -2.787 -6.247 1.00 0.00 C ATOM 0 H ILE A 24 7.635 -4.066 -10.552 1.00 0.00 H new ATOM 0 HA ILE A 24 5.935 -5.838 -8.916 1.00 0.00 H new ATOM 0 HB ILE A 24 5.942 -2.791 -8.994 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.017 -4.773 -6.967 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.914 -3.547 -7.840 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.359 -2.979 -7.117 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.721 -3.738 -8.594 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.375 -4.750 -7.285 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.526 -2.864 -5.523 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.680 -1.773 -6.645 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.769 -3.018 -5.758 1.00 0.00 H new ATOM 334 N THR A 25 3.803 -5.273 -10.251 1.00 0.00 N ATOM 335 CA THR A 25 2.708 -5.234 -11.213 1.00 0.00 C ATOM 336 C THR A 25 1.678 -4.177 -10.831 1.00 0.00 C ATOM 337 O THR A 25 1.519 -3.825 -9.662 1.00 0.00 O ATOM 338 CB THR A 25 2.008 -6.601 -11.324 1.00 0.00 C ATOM 339 OG1 THR A 25 1.479 -6.985 -10.050 1.00 0.00 O ATOM 340 CG2 THR A 25 2.976 -7.666 -11.818 1.00 0.00 C ATOM 0 H THR A 25 3.562 -5.697 -9.355 1.00 0.00 H new ATOM 0 HA THR A 25 3.145 -4.979 -12.179 1.00 0.00 H new ATOM 0 HB THR A 25 1.194 -6.510 -12.043 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.214 -7.107 -9.414 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.459 -8.623 -11.888 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.355 -7.385 -12.801 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.808 -7.754 -11.119 1.00 0.00 H new ATOM 348 N PRO A 26 0.959 -3.659 -11.838 1.00 0.00 N ATOM 349 CA PRO A 26 -0.070 -2.636 -11.632 1.00 0.00 C ATOM 350 C PRO A 26 -1.296 -3.185 -10.909 1.00 0.00 C ATOM 351 O PRO A 26 -2.155 -2.425 -10.463 1.00 0.00 O ATOM 352 CB PRO A 26 -0.436 -2.208 -13.055 1.00 0.00 C ATOM 353 CG PRO A 26 -0.097 -3.385 -13.903 1.00 0.00 C ATOM 354 CD PRO A 26 1.095 -4.033 -13.256 1.00 0.00 C ATOM 0 HA PRO A 26 0.288 -1.819 -11.006 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.493 -1.955 -13.133 1.00 0.00 H new ATOM 0 HB3 PRO A 26 0.126 -1.325 -13.360 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.935 -4.079 -13.960 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.132 -3.078 -14.923 1.00 0.00 H new ATOM 0 HD2 PRO A 26 1.086 -5.115 -13.389 1.00 0.00 H new ATOM 0 HD3 PRO A 26 2.030 -3.668 -13.680 1.00 0.00 H new ATOM 362 N GLU A 27 -1.369 -4.507 -10.797 1.00 0.00 N ATOM 363 CA GLU A 27 -2.490 -5.156 -10.129 1.00 0.00 C ATOM 364 C GLU A 27 -2.145 -5.480 -8.678 1.00 0.00 C ATOM 365 O GLU A 27 -3.032 -5.643 -7.840 1.00 0.00 O ATOM 366 CB GLU A 27 -2.884 -6.436 -10.869 1.00 0.00 C ATOM 367 CG GLU A 27 -3.231 -6.211 -12.331 1.00 0.00 C ATOM 368 CD GLU A 27 -4.202 -7.245 -12.866 1.00 0.00 C ATOM 369 OE1 GLU A 27 -5.301 -7.382 -12.287 1.00 0.00 O ATOM 370 OE2 GLU A 27 -3.865 -7.918 -13.862 1.00 0.00 O ATOM 0 H GLU A 27 -0.665 -5.150 -11.160 1.00 0.00 H new ATOM 0 HA GLU A 27 -3.334 -4.466 -10.139 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -2.063 -7.150 -10.805 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.739 -6.888 -10.367 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.663 -5.217 -12.449 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.317 -6.234 -12.925 1.00 0.00 H new ATOM 377 N GLN A 28 -0.851 -5.573 -8.390 1.00 0.00 N ATOM 378 CA GLN A 28 -0.389 -5.879 -7.042 1.00 0.00 C ATOM 379 C GLN A 28 -0.323 -4.616 -6.189 1.00 0.00 C ATOM 380 O GLN A 28 -0.726 -4.618 -5.025 1.00 0.00 O ATOM 381 CB GLN A 28 0.986 -6.548 -7.091 1.00 0.00 C ATOM 382 CG GLN A 28 0.933 -8.022 -7.460 1.00 0.00 C ATOM 383 CD GLN A 28 2.310 -8.646 -7.572 1.00 0.00 C ATOM 384 OE1 GLN A 28 3.077 -8.324 -8.480 1.00 0.00 O ATOM 385 NE2 GLN A 28 2.631 -9.543 -6.648 1.00 0.00 N ATOM 0 H GLN A 28 -0.104 -5.441 -9.072 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.103 -6.565 -6.587 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.610 -6.023 -7.814 1.00 0.00 H new ATOM 0 HB3 GLN A 28 1.467 -6.443 -6.119 1.00 0.00 H new ATOM 0 HG2 GLN A 28 0.355 -8.560 -6.709 1.00 0.00 H new ATOM 0 HG3 GLN A 28 0.408 -8.136 -8.409 1.00 0.00 H new ATOM 0 HE21 GLN A 28 1.964 -9.780 -5.913 1.00 0.00 H new ATOM 0 HE22 GLN A 28 3.545 -9.996 -6.672 1.00 0.00 H new ATOM 394 N LEU A 29 0.189 -3.539 -6.775 1.00 0.00 N ATOM 395 CA LEU A 29 0.308 -2.268 -6.069 1.00 0.00 C ATOM 396 C LEU A 29 -0.987 -1.927 -5.340 1.00 0.00 C ATOM 397 O LEU A 29 -0.989 -1.707 -4.129 1.00 0.00 O ATOM 398 CB LEU A 29 0.666 -1.150 -7.049 1.00 0.00 C ATOM 399 CG LEU A 29 2.155 -0.964 -7.342 1.00 0.00 C ATOM 400 CD1 LEU A 29 2.355 -0.337 -8.713 1.00 0.00 C ATOM 401 CD2 LEU A 29 2.809 -0.114 -6.263 1.00 0.00 C ATOM 0 H LEU A 29 0.528 -3.521 -7.737 1.00 0.00 H new ATOM 0 HA LEU A 29 1.104 -2.363 -5.330 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.152 -1.342 -7.991 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.274 -0.212 -6.657 1.00 0.00 H new ATOM 0 HG LEU A 29 2.631 -1.944 -7.341 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.421 -0.212 -8.904 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.923 -0.985 -9.476 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.865 0.636 -8.743 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.869 0.008 -6.488 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.330 0.865 -6.231 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.698 -0.605 -5.296 1.00 0.00 H new ATOM 413 N GLU A 30 -2.087 -1.885 -6.085 1.00 0.00 N ATOM 414 CA GLU A 30 -3.389 -1.572 -5.508 1.00 0.00 C ATOM 415 C GLU A 30 -3.501 -2.119 -4.088 1.00 0.00 C ATOM 416 O GLU A 30 -3.772 -1.376 -3.145 1.00 0.00 O ATOM 417 CB GLU A 30 -4.509 -2.147 -6.378 1.00 0.00 C ATOM 418 CG GLU A 30 -4.289 -1.942 -7.867 1.00 0.00 C ATOM 419 CD GLU A 30 -5.589 -1.883 -8.646 1.00 0.00 C ATOM 420 OE1 GLU A 30 -6.404 -0.978 -8.371 1.00 0.00 O ATOM 421 OE2 GLU A 30 -5.791 -2.741 -9.530 1.00 0.00 O ATOM 0 H GLU A 30 -2.102 -2.064 -7.089 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.489 -0.487 -5.470 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.603 -3.214 -6.177 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.454 -1.685 -6.092 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.733 -1.018 -8.025 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.674 -2.754 -8.255 1.00 0.00 H new ATOM 428 N ILE A 31 -3.291 -3.424 -3.945 1.00 0.00 N ATOM 429 CA ILE A 31 -3.368 -4.071 -2.641 1.00 0.00 C ATOM 430 C ILE A 31 -2.421 -3.411 -1.644 1.00 0.00 C ATOM 431 O ILE A 31 -2.792 -3.151 -0.498 1.00 0.00 O ATOM 432 CB ILE A 31 -3.031 -5.570 -2.736 1.00 0.00 C ATOM 433 CG1 ILE A 31 -3.900 -6.244 -3.801 1.00 0.00 C ATOM 434 CG2 ILE A 31 -3.223 -6.243 -1.385 1.00 0.00 C ATOM 435 CD1 ILE A 31 -3.226 -7.417 -4.477 1.00 0.00 C ATOM 0 H ILE A 31 -3.066 -4.053 -4.716 1.00 0.00 H new ATOM 0 HA ILE A 31 -4.395 -3.959 -2.293 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.986 -5.674 -3.027 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.827 -6.584 -3.340 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.172 -5.507 -4.556 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.981 -7.302 -1.469 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.566 -5.778 -0.650 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -4.260 -6.132 -1.067 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -3.900 -7.845 -5.219 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -2.313 -7.079 -4.968 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -2.979 -8.173 -3.732 1.00 0.00 H new ATOM 447 N LEU A 32 -1.198 -3.141 -2.087 1.00 0.00 N ATOM 448 CA LEU A 32 -0.198 -2.509 -1.234 1.00 0.00 C ATOM 449 C LEU A 32 -0.654 -1.121 -0.796 1.00 0.00 C ATOM 450 O LEU A 32 -0.604 -0.785 0.388 1.00 0.00 O ATOM 451 CB LEU A 32 1.140 -2.411 -1.969 1.00 0.00 C ATOM 452 CG LEU A 32 1.676 -3.713 -2.565 1.00 0.00 C ATOM 453 CD1 LEU A 32 2.922 -3.447 -3.395 1.00 0.00 C ATOM 454 CD2 LEU A 32 1.972 -4.720 -1.463 1.00 0.00 C ATOM 0 H LEU A 32 -0.875 -3.350 -3.032 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.072 -3.127 -0.345 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.037 -1.682 -2.773 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.884 -2.019 -1.276 1.00 0.00 H new ATOM 0 HG LEU A 32 0.912 -4.133 -3.219 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.289 -4.385 -3.811 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.679 -2.761 -4.206 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.692 -3.004 -2.763 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.353 -5.641 -1.904 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.718 -4.308 -0.784 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.057 -4.934 -0.910 1.00 0.00 H new ATOM 466 N TYR A 33 -1.100 -0.320 -1.757 1.00 0.00 N ATOM 467 CA TYR A 33 -1.565 1.032 -1.471 1.00 0.00 C ATOM 468 C TYR A 33 -2.720 1.011 -0.475 1.00 0.00 C ATOM 469 O TYR A 33 -2.715 1.744 0.513 1.00 0.00 O ATOM 470 CB TYR A 33 -2.001 1.727 -2.762 1.00 0.00 C ATOM 471 CG TYR A 33 -0.853 2.307 -3.556 1.00 0.00 C ATOM 472 CD1 TYR A 33 -0.036 3.293 -3.015 1.00 0.00 C ATOM 473 CD2 TYR A 33 -0.584 1.869 -4.847 1.00 0.00 C ATOM 474 CE1 TYR A 33 1.014 3.826 -3.737 1.00 0.00 C ATOM 475 CE2 TYR A 33 0.465 2.395 -5.575 1.00 0.00 C ATOM 476 CZ TYR A 33 1.261 3.373 -5.016 1.00 0.00 C ATOM 477 OH TYR A 33 2.306 3.901 -5.739 1.00 0.00 O ATOM 0 H TYR A 33 -1.149 -0.584 -2.741 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.738 1.588 -1.029 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.538 1.012 -3.386 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -2.701 2.525 -2.516 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.226 3.648 -2.013 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.206 1.104 -5.289 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.638 4.593 -3.302 1.00 0.00 H new ATOM 0 HE2 TYR A 33 0.661 2.042 -6.577 1.00 0.00 H new ATOM 0 HH TYR A 33 2.344 3.473 -6.620 1.00 0.00 H new ATOM 487 N GLN A 34 -3.710 0.165 -0.744 1.00 0.00 N ATOM 488 CA GLN A 34 -4.872 0.048 0.128 1.00 0.00 C ATOM 489 C GLN A 34 -4.451 -0.280 1.556 1.00 0.00 C ATOM 490 O GLN A 34 -5.037 0.218 2.518 1.00 0.00 O ATOM 491 CB GLN A 34 -5.823 -1.029 -0.396 1.00 0.00 C ATOM 492 CG GLN A 34 -6.863 -0.502 -1.371 1.00 0.00 C ATOM 493 CD GLN A 34 -7.745 0.570 -0.761 1.00 0.00 C ATOM 494 OE1 GLN A 34 -7.344 1.826 -0.917 1.00 0.00 O flip ATOM 495 NE2 GLN A 34 -8.775 0.272 -0.155 1.00 0.00 N flip ATOM 0 H GLN A 34 -3.730 -0.449 -1.558 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.389 1.008 0.133 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -5.240 -1.809 -0.886 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -6.332 -1.494 0.448 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -6.360 -0.097 -2.249 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -7.486 -1.328 -1.713 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -9.045 -0.707 -0.059 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -9.358 1.004 0.251 1.00 0.00 H new ATOM 504 N LYS A 35 -3.431 -1.121 1.689 1.00 0.00 N ATOM 505 CA LYS A 35 -2.929 -1.515 2.999 1.00 0.00 C ATOM 506 C LYS A 35 -2.151 -0.376 3.650 1.00 0.00 C ATOM 507 O LYS A 35 -2.136 -0.241 4.873 1.00 0.00 O ATOM 508 CB LYS A 35 -2.036 -2.752 2.875 1.00 0.00 C ATOM 509 CG LYS A 35 -2.734 -3.946 2.248 1.00 0.00 C ATOM 510 CD LYS A 35 -3.404 -4.815 3.299 1.00 0.00 C ATOM 511 CE LYS A 35 -3.976 -6.086 2.690 1.00 0.00 C ATOM 512 NZ LYS A 35 -2.905 -7.031 2.269 1.00 0.00 N ATOM 0 H LYS A 35 -2.935 -1.543 0.904 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.784 -1.754 3.631 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -1.160 -2.499 2.278 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.676 -3.031 3.865 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.479 -3.599 1.533 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.010 -4.540 1.691 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.681 -5.074 4.073 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.201 -4.252 3.784 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.627 -6.575 3.415 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.593 -5.830 1.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.050 -7.299 1.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.977 -6.573 2.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.939 -7.882 2.866 1.00 0.00 H new ATOM 526 N TYR A 36 -1.506 0.440 2.824 1.00 0.00 N ATOM 527 CA TYR A 36 -0.725 1.568 3.319 1.00 0.00 C ATOM 528 C TYR A 36 -1.636 2.686 3.814 1.00 0.00 C ATOM 529 O TYR A 36 -1.483 3.179 4.933 1.00 0.00 O ATOM 530 CB TYR A 36 0.200 2.096 2.221 1.00 0.00 C ATOM 531 CG TYR A 36 0.904 3.382 2.590 1.00 0.00 C ATOM 532 CD1 TYR A 36 0.233 4.599 2.554 1.00 0.00 C ATOM 533 CD2 TYR A 36 2.239 3.382 2.972 1.00 0.00 C ATOM 534 CE1 TYR A 36 0.872 5.777 2.889 1.00 0.00 C ATOM 535 CE2 TYR A 36 2.886 4.555 3.310 1.00 0.00 C ATOM 536 CZ TYR A 36 2.198 5.750 3.267 1.00 0.00 C ATOM 537 OH TYR A 36 2.839 6.921 3.601 1.00 0.00 O ATOM 0 H TYR A 36 -1.508 0.342 1.809 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.121 1.219 4.157 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.947 1.336 1.990 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.382 2.257 1.314 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.806 4.624 2.259 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.781 2.449 3.005 1.00 0.00 H new ATOM 0 HE1 TYR A 36 0.336 6.714 2.855 1.00 0.00 H new ATOM 0 HE2 TYR A 36 3.924 4.537 3.606 1.00 0.00 H new ATOM 0 HH TYR A 36 3.538 6.734 4.262 1.00 0.00 H new ATOM 547 N LEU A 37 -2.585 3.083 2.973 1.00 0.00 N ATOM 548 CA LEU A 37 -3.523 4.144 3.324 1.00 0.00 C ATOM 549 C LEU A 37 -4.149 3.888 4.691 1.00 0.00 C ATOM 550 O LEU A 37 -4.362 4.816 5.472 1.00 0.00 O ATOM 551 CB LEU A 37 -4.619 4.254 2.262 1.00 0.00 C ATOM 552 CG LEU A 37 -4.152 4.609 0.850 1.00 0.00 C ATOM 553 CD1 LEU A 37 -5.210 4.229 -0.174 1.00 0.00 C ATOM 554 CD2 LEU A 37 -3.822 6.091 0.754 1.00 0.00 C ATOM 0 H LEU A 37 -2.725 2.686 2.044 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.971 5.083 3.368 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -5.152 3.304 2.219 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.337 5.008 2.586 1.00 0.00 H new ATOM 0 HG LEU A 37 -3.247 4.041 0.634 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.860 4.489 -1.173 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.397 3.156 -0.123 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.133 4.769 0.039 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.491 6.325 -0.258 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.710 6.678 0.991 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.028 6.333 1.460 1.00 0.00 H new ATOM 566 N LEU A 38 -4.440 2.623 4.975 1.00 0.00 N ATOM 567 CA LEU A 38 -5.039 2.244 6.250 1.00 0.00 C ATOM 568 C LEU A 38 -3.964 1.958 7.294 1.00 0.00 C ATOM 569 O LEU A 38 -4.152 2.221 8.482 1.00 0.00 O ATOM 570 CB LEU A 38 -5.931 1.014 6.071 1.00 0.00 C ATOM 571 CG LEU A 38 -5.230 -0.342 6.156 1.00 0.00 C ATOM 572 CD1 LEU A 38 -5.174 -0.824 7.598 1.00 0.00 C ATOM 573 CD2 LEU A 38 -5.936 -1.364 5.277 1.00 0.00 C ATOM 0 H LEU A 38 -4.271 1.843 4.340 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.646 3.079 6.600 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -6.713 1.044 6.829 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -6.424 1.086 5.101 1.00 0.00 H new ATOM 0 HG LEU A 38 -4.209 -0.225 5.793 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -4.672 -1.791 7.639 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.623 -0.103 8.202 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.187 -0.925 7.988 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.423 -2.323 5.350 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -6.968 -1.478 5.609 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -5.923 -1.024 4.241 1.00 0.00 H new ATOM 585 N ASP A 39 -2.836 1.421 6.842 1.00 0.00 N ATOM 586 CA ASP A 39 -1.728 1.103 7.736 1.00 0.00 C ATOM 587 C ASP A 39 -0.393 1.204 7.005 1.00 0.00 C ATOM 588 O ASP A 39 -0.044 0.335 6.207 1.00 0.00 O ATOM 589 CB ASP A 39 -1.901 -0.302 8.316 1.00 0.00 C ATOM 590 CG ASP A 39 -0.574 -0.963 8.636 1.00 0.00 C ATOM 591 OD1 ASP A 39 0.032 -1.551 7.716 1.00 0.00 O ATOM 592 OD2 ASP A 39 -0.143 -0.892 9.806 1.00 0.00 O ATOM 0 H ASP A 39 -2.665 1.197 5.862 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.731 1.827 8.550 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.504 -0.246 9.222 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.450 -0.920 7.606 1.00 0.00 H new ATOM 597 N SER A 40 0.348 2.272 7.282 1.00 0.00 N ATOM 598 CA SER A 40 1.642 2.490 6.647 1.00 0.00 C ATOM 599 C SER A 40 2.780 2.236 7.631 1.00 0.00 C ATOM 600 O SER A 40 3.949 2.444 7.312 1.00 0.00 O ATOM 601 CB SER A 40 1.733 3.917 6.103 1.00 0.00 C ATOM 602 OG SER A 40 1.381 4.865 7.095 1.00 0.00 O ATOM 0 H SER A 40 0.074 3.000 7.942 1.00 0.00 H new ATOM 0 HA SER A 40 1.736 1.786 5.820 1.00 0.00 H new ATOM 0 HB2 SER A 40 2.747 4.112 5.753 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.072 4.024 5.243 1.00 0.00 H new ATOM 0 HG SER A 40 1.449 5.769 6.722 1.00 0.00 H new ATOM 608 N ASN A 41 2.427 1.783 8.830 1.00 0.00 N ATOM 609 CA ASN A 41 3.417 1.500 9.862 1.00 0.00 C ATOM 610 C ASN A 41 3.264 0.076 10.387 1.00 0.00 C ATOM 611 O ASN A 41 3.264 -0.171 11.593 1.00 0.00 O ATOM 612 CB ASN A 41 3.282 2.498 11.014 1.00 0.00 C ATOM 613 CG ASN A 41 4.146 3.728 10.817 1.00 0.00 C ATOM 614 OD1 ASN A 41 5.361 3.686 11.014 1.00 0.00 O ATOM 615 ND2 ASN A 41 3.522 4.833 10.427 1.00 0.00 N ATOM 0 H ASN A 41 1.463 1.604 9.110 1.00 0.00 H new ATOM 0 HA ASN A 41 4.407 1.600 9.418 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.239 2.801 11.108 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.558 2.009 11.949 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.051 5.692 10.279 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.513 4.823 10.275 1.00 0.00 H new ATOM 622 N PRO A 42 3.130 -0.885 9.461 1.00 0.00 N ATOM 623 CA PRO A 42 2.974 -2.301 9.806 1.00 0.00 C ATOM 624 C PRO A 42 4.252 -2.900 10.385 1.00 0.00 C ATOM 625 O PRO A 42 5.337 -2.339 10.235 1.00 0.00 O ATOM 626 CB PRO A 42 2.635 -2.958 8.466 1.00 0.00 C ATOM 627 CG PRO A 42 3.225 -2.053 7.440 1.00 0.00 C ATOM 628 CD PRO A 42 3.120 -0.663 8.005 1.00 0.00 C ATOM 0 HA PRO A 42 2.215 -2.452 10.574 1.00 0.00 H new ATOM 0 HB2 PRO A 42 3.057 -3.961 8.399 1.00 0.00 H new ATOM 0 HB3 PRO A 42 1.557 -3.056 8.335 1.00 0.00 H new ATOM 0 HG2 PRO A 42 4.264 -2.315 7.239 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.688 -2.132 6.495 1.00 0.00 H new ATOM 0 HD2 PRO A 42 3.954 -0.036 7.688 1.00 0.00 H new ATOM 0 HD3 PRO A 42 2.206 -0.165 7.681 1.00 0.00 H new ATOM 636 N THR A 43 4.116 -4.045 11.047 1.00 0.00 N ATOM 637 CA THR A 43 5.259 -4.720 11.649 1.00 0.00 C ATOM 638 C THR A 43 5.743 -5.869 10.771 1.00 0.00 C ATOM 639 O THR A 43 4.990 -6.399 9.955 1.00 0.00 O ATOM 640 CB THR A 43 4.916 -5.267 13.047 1.00 0.00 C ATOM 641 OG1 THR A 43 6.049 -5.946 13.599 1.00 0.00 O ATOM 642 CG2 THR A 43 3.731 -6.219 12.981 1.00 0.00 C ATOM 0 H THR A 43 3.225 -4.524 11.180 1.00 0.00 H new ATOM 0 HA THR A 43 6.052 -3.978 11.742 1.00 0.00 H new ATOM 0 HB THR A 43 4.650 -4.425 13.686 1.00 0.00 H new ATOM 0 HG1 THR A 43 5.823 -6.289 14.489 1.00 0.00 H new ATOM 0 HG21 THR A 43 3.508 -6.592 13.981 1.00 0.00 H new ATOM 0 HG22 THR A 43 2.862 -5.691 12.588 1.00 0.00 H new ATOM 0 HG23 THR A 43 3.973 -7.057 12.327 1.00 0.00 H new ATOM 650 N ARG A 44 7.005 -6.249 10.946 1.00 0.00 N ATOM 651 CA ARG A 44 7.589 -7.335 10.168 1.00 0.00 C ATOM 652 C ARG A 44 6.569 -8.445 9.932 1.00 0.00 C ATOM 653 O ARG A 44 6.474 -8.992 8.833 1.00 0.00 O ATOM 654 CB ARG A 44 8.817 -7.901 10.886 1.00 0.00 C ATOM 655 CG ARG A 44 9.964 -6.911 11.002 1.00 0.00 C ATOM 656 CD ARG A 44 10.612 -6.648 9.651 1.00 0.00 C ATOM 657 NE ARG A 44 11.946 -6.070 9.788 1.00 0.00 N ATOM 658 CZ ARG A 44 12.170 -4.771 9.958 1.00 0.00 C ATOM 659 NH1 ARG A 44 11.154 -3.921 10.012 1.00 0.00 N ATOM 660 NH2 ARG A 44 13.413 -4.321 10.074 1.00 0.00 N ATOM 0 H ARG A 44 7.642 -5.821 11.619 1.00 0.00 H new ATOM 0 HA ARG A 44 7.893 -6.933 9.201 1.00 0.00 H new ATOM 0 HB2 ARG A 44 8.526 -8.226 11.885 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.164 -8.786 10.352 1.00 0.00 H new ATOM 0 HG2 ARG A 44 9.596 -5.973 11.419 1.00 0.00 H new ATOM 0 HG3 ARG A 44 10.711 -7.297 11.696 1.00 0.00 H new ATOM 0 HD2 ARG A 44 10.677 -7.582 9.092 1.00 0.00 H new ATOM 0 HD3 ARG A 44 9.982 -5.973 9.072 1.00 0.00 H new ATOM 0 HE ARG A 44 12.750 -6.697 9.751 1.00 0.00 H new ATOM 0 HH11 ARG A 44 10.197 -4.263 9.923 1.00 0.00 H new ATOM 0 HH12 ARG A 44 11.329 -2.925 10.143 1.00 0.00 H new ATOM 0 HH21 ARG A 44 14.197 -4.972 10.033 1.00 0.00 H new ATOM 0 HH22 ARG A 44 13.584 -3.324 10.204 1.00 0.00 H new ATOM 674 N LYS A 45 5.808 -8.773 10.970 1.00 0.00 N ATOM 675 CA LYS A 45 4.794 -9.817 10.877 1.00 0.00 C ATOM 676 C LYS A 45 3.836 -9.543 9.722 1.00 0.00 C ATOM 677 O LYS A 45 3.622 -10.399 8.864 1.00 0.00 O ATOM 678 CB LYS A 45 4.013 -9.916 12.189 1.00 0.00 C ATOM 679 CG LYS A 45 3.220 -11.204 12.328 1.00 0.00 C ATOM 680 CD LYS A 45 4.132 -12.401 12.539 1.00 0.00 C ATOM 681 CE LYS A 45 3.343 -13.640 12.935 1.00 0.00 C ATOM 682 NZ LYS A 45 3.000 -13.638 14.384 1.00 0.00 N ATOM 0 H LYS A 45 5.874 -8.331 11.887 1.00 0.00 H new ATOM 0 HA LYS A 45 5.299 -10.764 10.690 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.709 -9.836 13.024 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.330 -9.069 12.261 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.530 -11.119 13.168 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.616 -11.359 11.434 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.690 -12.601 11.624 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.863 -12.171 13.314 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.428 -13.692 12.345 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.925 -14.532 12.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.463 -14.498 14.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.874 -13.614 14.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.424 -12.801 14.603 1.00 0.00 H new ATOM 696 N MET A 46 3.264 -8.343 9.706 1.00 0.00 N ATOM 697 CA MET A 46 2.331 -7.956 8.654 1.00 0.00 C ATOM 698 C MET A 46 3.000 -8.015 7.285 1.00 0.00 C ATOM 699 O MET A 46 2.547 -8.732 6.391 1.00 0.00 O ATOM 700 CB MET A 46 1.794 -6.547 8.912 1.00 0.00 C ATOM 701 CG MET A 46 1.112 -6.395 10.262 1.00 0.00 C ATOM 702 SD MET A 46 -0.153 -7.648 10.547 1.00 0.00 S ATOM 703 CE MET A 46 -1.068 -7.560 9.010 1.00 0.00 C ATOM 0 H MET A 46 3.430 -7.623 10.409 1.00 0.00 H new ATOM 0 HA MET A 46 1.500 -8.661 8.663 1.00 0.00 H new ATOM 0 HB2 MET A 46 2.617 -5.836 8.848 1.00 0.00 H new ATOM 0 HB3 MET A 46 1.086 -6.287 8.125 1.00 0.00 H new ATOM 0 HG2 MET A 46 1.861 -6.454 11.052 1.00 0.00 H new ATOM 0 HG3 MET A 46 0.659 -5.406 10.326 1.00 0.00 H new ATOM 0 HE1 MET A 46 -2.106 -7.840 9.188 1.00 0.00 H new ATOM 0 HE2 MET A 46 -1.028 -6.543 8.621 1.00 0.00 H new ATOM 0 HE3 MET A 46 -0.627 -8.244 8.284 1.00 0.00 H new ATOM 713 N LEU A 47 4.080 -7.258 7.126 1.00 0.00 N ATOM 714 CA LEU A 47 4.812 -7.223 5.865 1.00 0.00 C ATOM 715 C LEU A 47 4.907 -8.617 5.252 1.00 0.00 C ATOM 716 O LEU A 47 4.928 -8.769 4.031 1.00 0.00 O ATOM 717 CB LEU A 47 6.215 -6.653 6.082 1.00 0.00 C ATOM 718 CG LEU A 47 6.286 -5.173 6.459 1.00 0.00 C ATOM 719 CD1 LEU A 47 7.699 -4.796 6.879 1.00 0.00 C ATOM 720 CD2 LEU A 47 5.823 -4.303 5.299 1.00 0.00 C ATOM 0 H LEU A 47 4.468 -6.660 7.855 1.00 0.00 H new ATOM 0 HA LEU A 47 4.267 -6.578 5.175 1.00 0.00 H new ATOM 0 HB2 LEU A 47 6.703 -7.231 6.866 1.00 0.00 H new ATOM 0 HB3 LEU A 47 6.792 -6.803 5.169 1.00 0.00 H new ATOM 0 HG LEU A 47 5.619 -5.002 7.304 1.00 0.00 H new ATOM 0 HD11 LEU A 47 7.730 -3.739 7.144 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.994 -5.395 7.741 1.00 0.00 H new ATOM 0 HD13 LEU A 47 8.386 -4.984 6.054 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.881 -3.253 5.586 1.00 0.00 H new ATOM 0 HD22 LEU A 47 6.463 -4.478 4.434 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.793 -4.554 5.045 1.00 0.00 H new ATOM 732 N ASP A 48 4.962 -9.631 6.108 1.00 0.00 N ATOM 733 CA ASP A 48 5.051 -11.013 5.652 1.00 0.00 C ATOM 734 C ASP A 48 3.718 -11.483 5.078 1.00 0.00 C ATOM 735 O ASP A 48 3.666 -12.054 3.988 1.00 0.00 O ATOM 736 CB ASP A 48 5.475 -11.927 6.802 1.00 0.00 C ATOM 737 CG ASP A 48 6.006 -13.261 6.317 1.00 0.00 C ATOM 738 OD1 ASP A 48 6.821 -13.267 5.370 1.00 0.00 O ATOM 739 OD2 ASP A 48 5.608 -14.300 6.884 1.00 0.00 O ATOM 0 H ASP A 48 4.947 -9.522 7.122 1.00 0.00 H new ATOM 0 HA ASP A 48 5.803 -11.061 4.864 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.242 -11.428 7.395 1.00 0.00 H new ATOM 0 HB3 ASP A 48 4.623 -12.096 7.460 1.00 0.00 H new ATOM 744 N HIS A 49 2.642 -11.239 5.819 1.00 0.00 N ATOM 745 CA HIS A 49 1.308 -11.638 5.384 1.00 0.00 C ATOM 746 C HIS A 49 0.923 -10.925 4.090 1.00 0.00 C ATOM 747 O HIS A 49 0.617 -11.567 3.085 1.00 0.00 O ATOM 748 CB HIS A 49 0.280 -11.332 6.474 1.00 0.00 C ATOM 749 CG HIS A 49 -1.096 -11.829 6.156 1.00 0.00 C ATOM 750 ND1 HIS A 49 -1.466 -13.152 6.281 1.00 0.00 N ATOM 751 CD2 HIS A 49 -2.196 -11.173 5.717 1.00 0.00 C ATOM 752 CE1 HIS A 49 -2.732 -13.288 5.932 1.00 0.00 C ATOM 753 NE2 HIS A 49 -3.199 -12.102 5.586 1.00 0.00 N ATOM 0 H HIS A 49 2.667 -10.767 6.723 1.00 0.00 H new ATOM 0 HA HIS A 49 1.319 -12.712 5.197 1.00 0.00 H new ATOM 0 HB2 HIS A 49 0.612 -11.780 7.411 1.00 0.00 H new ATOM 0 HB3 HIS A 49 0.241 -10.254 6.632 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -2.271 -10.116 5.509 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -3.291 -14.212 5.930 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -4.150 -11.908 5.272 1.00 0.00 H new ATOM 762 N ILE A 50 0.940 -9.597 4.125 1.00 0.00 N ATOM 763 CA ILE A 50 0.593 -8.799 2.955 1.00 0.00 C ATOM 764 C ILE A 50 1.359 -9.267 1.723 1.00 0.00 C ATOM 765 O ILE A 50 0.774 -9.494 0.665 1.00 0.00 O ATOM 766 CB ILE A 50 0.882 -7.304 3.188 1.00 0.00 C ATOM 767 CG1 ILE A 50 0.038 -6.775 4.350 1.00 0.00 C ATOM 768 CG2 ILE A 50 0.608 -6.508 1.921 1.00 0.00 C ATOM 769 CD1 ILE A 50 0.691 -5.635 5.100 1.00 0.00 C ATOM 0 H ILE A 50 1.190 -9.051 4.950 1.00 0.00 H new ATOM 0 HA ILE A 50 -0.476 -8.933 2.788 1.00 0.00 H new ATOM 0 HB ILE A 50 1.935 -7.188 3.446 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -0.926 -6.442 3.966 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -0.160 -7.591 5.045 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.817 -5.454 2.101 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.248 -6.872 1.117 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.437 -6.627 1.635 1.00 0.00 H new ATOM 0 HD11 ILE A 50 0.037 -5.310 5.910 1.00 0.00 H new ATOM 0 HD12 ILE A 50 1.642 -5.969 5.514 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.865 -4.803 4.418 1.00 0.00 H new ATOM 781 N ALA A 51 2.672 -9.411 1.869 1.00 0.00 N ATOM 782 CA ALA A 51 3.519 -9.857 0.769 1.00 0.00 C ATOM 783 C ALA A 51 3.174 -11.283 0.353 1.00 0.00 C ATOM 784 O ALA A 51 3.457 -11.698 -0.771 1.00 0.00 O ATOM 785 CB ALA A 51 4.986 -9.759 1.159 1.00 0.00 C ATOM 0 H ALA A 51 3.172 -9.225 2.738 1.00 0.00 H new ATOM 0 HA ALA A 51 3.337 -9.204 -0.084 1.00 0.00 H new ATOM 0 HB1 ALA A 51 5.607 -10.095 0.328 1.00 0.00 H new ATOM 0 HB2 ALA A 51 5.230 -8.724 1.399 1.00 0.00 H new ATOM 0 HB3 ALA A 51 5.174 -10.387 2.030 1.00 0.00 H new ATOM 791 N HIS A 52 2.562 -12.029 1.267 1.00 0.00 N ATOM 792 CA HIS A 52 2.179 -13.410 0.995 1.00 0.00 C ATOM 793 C HIS A 52 0.888 -13.465 0.183 1.00 0.00 C ATOM 794 O HIS A 52 0.726 -14.325 -0.682 1.00 0.00 O ATOM 795 CB HIS A 52 2.005 -14.181 2.304 1.00 0.00 C ATOM 796 CG HIS A 52 1.432 -15.552 2.120 1.00 0.00 C ATOM 797 ND1 HIS A 52 2.212 -16.677 1.950 1.00 0.00 N ATOM 798 CD2 HIS A 52 0.148 -15.978 2.081 1.00 0.00 C ATOM 799 CE1 HIS A 52 1.433 -17.734 1.813 1.00 0.00 C ATOM 800 NE2 HIS A 52 0.175 -17.337 1.889 1.00 0.00 N ATOM 0 H HIS A 52 2.321 -11.701 2.202 1.00 0.00 H new ATOM 0 HA HIS A 52 2.975 -13.874 0.412 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.973 -14.264 2.799 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.356 -13.611 2.968 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -0.734 -15.363 2.182 1.00 0.00 H new ATOM 0 HE1 HIS A 52 1.767 -18.750 1.664 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -0.643 -17.942 1.817 1.00 0.00 H new ATOM 809 N GLU A 53 -0.025 -12.543 0.468 1.00 0.00 N ATOM 810 CA GLU A 53 -1.301 -12.489 -0.235 1.00 0.00 C ATOM 811 C GLU A 53 -1.141 -11.834 -1.604 1.00 0.00 C ATOM 812 O GLU A 53 -1.760 -12.254 -2.582 1.00 0.00 O ATOM 813 CB GLU A 53 -2.333 -11.719 0.592 1.00 0.00 C ATOM 814 CG GLU A 53 -2.293 -10.217 0.370 1.00 0.00 C ATOM 815 CD GLU A 53 -3.479 -9.504 0.991 1.00 0.00 C ATOM 816 OE1 GLU A 53 -3.799 -9.796 2.163 1.00 0.00 O ATOM 817 OE2 GLU A 53 -4.086 -8.654 0.307 1.00 0.00 O ATOM 0 H GLU A 53 0.095 -11.823 1.181 1.00 0.00 H new ATOM 0 HA GLU A 53 -1.650 -13.512 -0.378 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.329 -12.087 0.348 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -2.167 -11.926 1.649 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -1.371 -9.816 0.791 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.270 -10.012 -0.700 1.00 0.00 H new ATOM 824 N VAL A 54 -0.305 -10.803 -1.666 1.00 0.00 N ATOM 825 CA VAL A 54 -0.061 -10.089 -2.914 1.00 0.00 C ATOM 826 C VAL A 54 0.806 -10.914 -3.858 1.00 0.00 C ATOM 827 O VAL A 54 0.754 -10.742 -5.075 1.00 0.00 O ATOM 828 CB VAL A 54 0.622 -8.732 -2.661 1.00 0.00 C ATOM 829 CG1 VAL A 54 0.508 -7.840 -3.888 1.00 0.00 C ATOM 830 CG2 VAL A 54 0.020 -8.053 -1.440 1.00 0.00 C ATOM 0 H VAL A 54 0.215 -10.443 -0.866 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.033 -9.917 -3.375 1.00 0.00 H new ATOM 0 HB VAL A 54 1.680 -8.907 -2.466 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.996 -6.886 -3.691 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.990 -8.325 -4.737 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -0.544 -7.669 -4.117 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.514 -7.095 -1.276 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.045 -7.888 -1.603 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.159 -8.688 -0.565 1.00 0.00 H new ATOM 840 N GLY A 55 1.603 -11.813 -3.288 1.00 0.00 N ATOM 841 CA GLY A 55 2.471 -12.652 -4.093 1.00 0.00 C ATOM 842 C GLY A 55 3.669 -11.897 -4.634 1.00 0.00 C ATOM 843 O GLY A 55 4.074 -12.098 -5.780 1.00 0.00 O ATOM 0 H GLY A 55 1.663 -11.975 -2.283 1.00 0.00 H new ATOM 0 HA2 GLY A 55 2.817 -13.493 -3.492 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.901 -13.067 -4.924 1.00 0.00 H new ATOM 847 N LEU A 56 4.237 -11.024 -3.810 1.00 0.00 N ATOM 848 CA LEU A 56 5.396 -10.234 -4.213 1.00 0.00 C ATOM 849 C LEU A 56 6.532 -10.382 -3.206 1.00 0.00 C ATOM 850 O LEU A 56 6.306 -10.406 -1.996 1.00 0.00 O ATOM 851 CB LEU A 56 5.010 -8.760 -4.349 1.00 0.00 C ATOM 852 CG LEU A 56 5.965 -7.889 -5.168 1.00 0.00 C ATOM 853 CD1 LEU A 56 5.946 -8.306 -6.630 1.00 0.00 C ATOM 854 CD2 LEU A 56 5.600 -6.419 -5.026 1.00 0.00 C ATOM 0 H LEU A 56 3.914 -10.845 -2.859 1.00 0.00 H new ATOM 0 HA LEU A 56 5.740 -10.605 -5.179 1.00 0.00 H new ATOM 0 HB2 LEU A 56 4.020 -8.705 -4.802 1.00 0.00 H new ATOM 0 HB3 LEU A 56 4.927 -8.333 -3.350 1.00 0.00 H new ATOM 0 HG LEU A 56 6.975 -8.031 -4.784 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.631 -7.676 -7.197 1.00 0.00 H new ATOM 0 HD12 LEU A 56 6.256 -9.347 -6.715 1.00 0.00 H new ATOM 0 HD13 LEU A 56 4.937 -8.194 -7.027 1.00 0.00 H new ATOM 0 HD21 LEU A 56 6.290 -5.814 -5.615 1.00 0.00 H new ATOM 0 HD22 LEU A 56 4.582 -6.261 -5.383 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.666 -6.127 -3.978 1.00 0.00 H new ATOM 866 N LYS A 57 7.756 -10.481 -3.714 1.00 0.00 N ATOM 867 CA LYS A 57 8.930 -10.623 -2.861 1.00 0.00 C ATOM 868 C LYS A 57 8.760 -9.836 -1.566 1.00 0.00 C ATOM 869 O LYS A 57 8.740 -8.605 -1.573 1.00 0.00 O ATOM 870 CB LYS A 57 10.183 -10.147 -3.599 1.00 0.00 C ATOM 871 CG LYS A 57 10.666 -11.115 -4.666 1.00 0.00 C ATOM 872 CD LYS A 57 11.475 -12.251 -4.062 1.00 0.00 C ATOM 873 CE LYS A 57 12.956 -11.909 -4.000 1.00 0.00 C ATOM 874 NZ LYS A 57 13.320 -11.252 -2.715 1.00 0.00 N ATOM 0 H LYS A 57 7.961 -10.465 -4.713 1.00 0.00 H new ATOM 0 HA LYS A 57 9.042 -11.678 -2.612 1.00 0.00 H new ATOM 0 HB2 LYS A 57 9.977 -9.182 -4.062 1.00 0.00 H new ATOM 0 HB3 LYS A 57 10.983 -9.989 -2.875 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.810 -11.522 -5.204 1.00 0.00 H new ATOM 0 HG3 LYS A 57 11.275 -10.580 -5.395 1.00 0.00 H new ATOM 0 HD2 LYS A 57 11.108 -12.467 -3.059 1.00 0.00 H new ATOM 0 HD3 LYS A 57 11.334 -13.155 -4.655 1.00 0.00 H new ATOM 0 HE2 LYS A 57 13.544 -12.819 -4.122 1.00 0.00 H new ATOM 0 HE3 LYS A 57 13.212 -11.250 -4.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 14.328 -11.412 -2.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 13.138 -10.230 -2.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 12.748 -11.654 -1.945 1.00 0.00 H new ATOM 888 N LYS A 58 8.640 -10.554 -0.454 1.00 0.00 N ATOM 889 CA LYS A 58 8.475 -9.923 0.850 1.00 0.00 C ATOM 890 C LYS A 58 9.324 -8.660 0.955 1.00 0.00 C ATOM 891 O LYS A 58 8.831 -7.600 1.339 1.00 0.00 O ATOM 892 CB LYS A 58 8.856 -10.901 1.964 1.00 0.00 C ATOM 893 CG LYS A 58 8.083 -10.684 3.254 1.00 0.00 C ATOM 894 CD LYS A 58 8.563 -9.445 3.990 1.00 0.00 C ATOM 895 CE LYS A 58 9.686 -9.774 4.962 1.00 0.00 C ATOM 896 NZ LYS A 58 9.164 -10.149 6.306 1.00 0.00 N ATOM 0 H LYS A 58 8.654 -11.574 -0.430 1.00 0.00 H new ATOM 0 HA LYS A 58 7.427 -9.645 0.961 1.00 0.00 H new ATOM 0 HB2 LYS A 58 8.686 -11.920 1.615 1.00 0.00 H new ATOM 0 HB3 LYS A 58 9.922 -10.808 2.169 1.00 0.00 H new ATOM 0 HG2 LYS A 58 7.021 -10.587 3.031 1.00 0.00 H new ATOM 0 HG3 LYS A 58 8.195 -11.557 3.897 1.00 0.00 H new ATOM 0 HD2 LYS A 58 8.909 -8.704 3.270 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.730 -8.997 4.532 1.00 0.00 H new ATOM 0 HE2 LYS A 58 10.283 -10.594 4.563 1.00 0.00 H new ATOM 0 HE3 LYS A 58 10.348 -8.913 5.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 9.960 -10.366 6.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 8.615 -9.358 6.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 8.552 -10.986 6.220 1.00 0.00 H new ATOM 910 N ARG A 59 10.602 -8.781 0.611 1.00 0.00 N ATOM 911 CA ARG A 59 11.519 -7.649 0.667 1.00 0.00 C ATOM 912 C ARG A 59 10.952 -6.453 -0.091 1.00 0.00 C ATOM 913 O ARG A 59 10.847 -5.353 0.452 1.00 0.00 O ATOM 914 CB ARG A 59 12.879 -8.038 0.084 1.00 0.00 C ATOM 915 CG ARG A 59 13.904 -6.917 0.131 1.00 0.00 C ATOM 916 CD ARG A 59 14.295 -6.579 1.561 1.00 0.00 C ATOM 917 NE ARG A 59 15.537 -5.814 1.623 1.00 0.00 N ATOM 918 CZ ARG A 59 15.872 -5.038 2.647 1.00 0.00 C ATOM 919 NH1 ARG A 59 15.061 -4.925 3.690 1.00 0.00 N ATOM 920 NH2 ARG A 59 17.020 -4.372 2.630 1.00 0.00 N ATOM 0 H ARG A 59 11.026 -9.652 0.291 1.00 0.00 H new ATOM 0 HA ARG A 59 11.647 -7.368 1.712 1.00 0.00 H new ATOM 0 HB2 ARG A 59 13.267 -8.897 0.631 1.00 0.00 H new ATOM 0 HB3 ARG A 59 12.745 -8.353 -0.951 1.00 0.00 H new ATOM 0 HG2 ARG A 59 14.791 -7.210 -0.430 1.00 0.00 H new ATOM 0 HG3 ARG A 59 13.498 -6.030 -0.355 1.00 0.00 H new ATOM 0 HD2 ARG A 59 13.494 -6.008 2.030 1.00 0.00 H new ATOM 0 HD3 ARG A 59 14.408 -7.500 2.133 1.00 0.00 H new ATOM 0 HE ARG A 59 16.183 -5.879 0.836 1.00 0.00 H new ATOM 0 HH11 ARG A 59 14.178 -5.435 3.707 1.00 0.00 H new ATOM 0 HH12 ARG A 59 15.320 -4.328 4.475 1.00 0.00 H new ATOM 0 HH21 ARG A 59 17.646 -4.456 1.829 1.00 0.00 H new ATOM 0 HH22 ARG A 59 17.276 -3.776 3.418 1.00 0.00 H new ATOM 934 N VAL A 60 10.588 -6.675 -1.350 1.00 0.00 N ATOM 935 CA VAL A 60 10.031 -5.615 -2.183 1.00 0.00 C ATOM 936 C VAL A 60 8.844 -4.946 -1.500 1.00 0.00 C ATOM 937 O VAL A 60 8.686 -3.726 -1.560 1.00 0.00 O ATOM 938 CB VAL A 60 9.582 -6.156 -3.554 1.00 0.00 C ATOM 939 CG1 VAL A 60 8.968 -5.045 -4.392 1.00 0.00 C ATOM 940 CG2 VAL A 60 10.753 -6.799 -4.282 1.00 0.00 C ATOM 0 H VAL A 60 10.669 -7.579 -1.816 1.00 0.00 H new ATOM 0 HA VAL A 60 10.822 -4.880 -2.332 1.00 0.00 H new ATOM 0 HB VAL A 60 8.821 -6.919 -3.392 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.657 -5.446 -5.357 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.102 -4.634 -3.873 1.00 0.00 H new ATOM 0 HG13 VAL A 60 9.705 -4.257 -4.547 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.418 -7.176 -5.248 1.00 0.00 H new ATOM 0 HG22 VAL A 60 11.538 -6.058 -4.434 1.00 0.00 H new ATOM 0 HG23 VAL A 60 11.143 -7.624 -3.686 1.00 0.00 H new ATOM 950 N VAL A 61 8.010 -5.752 -0.850 1.00 0.00 N ATOM 951 CA VAL A 61 6.837 -5.238 -0.153 1.00 0.00 C ATOM 952 C VAL A 61 7.236 -4.472 1.104 1.00 0.00 C ATOM 953 O VAL A 61 6.619 -3.465 1.450 1.00 0.00 O ATOM 954 CB VAL A 61 5.872 -6.374 0.235 1.00 0.00 C ATOM 955 CG1 VAL A 61 4.683 -5.823 1.008 1.00 0.00 C ATOM 956 CG2 VAL A 61 5.412 -7.128 -1.003 1.00 0.00 C ATOM 0 H VAL A 61 8.125 -6.764 -0.792 1.00 0.00 H new ATOM 0 HA VAL A 61 6.331 -4.561 -0.842 1.00 0.00 H new ATOM 0 HB VAL A 61 6.402 -7.074 0.881 1.00 0.00 H new ATOM 0 HG11 VAL A 61 4.012 -6.640 1.274 1.00 0.00 H new ATOM 0 HG12 VAL A 61 5.035 -5.332 1.916 1.00 0.00 H new ATOM 0 HG13 VAL A 61 4.149 -5.102 0.389 1.00 0.00 H new ATOM 0 HG21 VAL A 61 4.731 -7.927 -0.710 1.00 0.00 H new ATOM 0 HG22 VAL A 61 4.899 -6.442 -1.677 1.00 0.00 H new ATOM 0 HG23 VAL A 61 6.277 -7.556 -1.511 1.00 0.00 H new ATOM 966 N GLN A 62 8.272 -4.957 1.781 1.00 0.00 N ATOM 967 CA GLN A 62 8.753 -4.318 3.000 1.00 0.00 C ATOM 968 C GLN A 62 9.387 -2.966 2.692 1.00 0.00 C ATOM 969 O GLN A 62 9.102 -1.969 3.356 1.00 0.00 O ATOM 970 CB GLN A 62 9.765 -5.220 3.709 1.00 0.00 C ATOM 971 CG GLN A 62 10.723 -4.465 4.615 1.00 0.00 C ATOM 972 CD GLN A 62 11.640 -5.387 5.394 1.00 0.00 C ATOM 973 OE1 GLN A 62 12.237 -6.350 4.702 1.00 0.00 O flip ATOM 974 NE2 GLN A 62 11.810 -5.237 6.604 1.00 0.00 N flip ATOM 0 H GLN A 62 8.794 -5.789 1.506 1.00 0.00 H new ATOM 0 HA GLN A 62 7.898 -4.157 3.657 1.00 0.00 H new ATOM 0 HB2 GLN A 62 9.227 -5.961 4.300 1.00 0.00 H new ATOM 0 HB3 GLN A 62 10.340 -5.766 2.961 1.00 0.00 H new ATOM 0 HG2 GLN A 62 11.325 -3.784 4.014 1.00 0.00 H new ATOM 0 HG3 GLN A 62 10.151 -3.853 5.313 1.00 0.00 H new ATOM 0 HE21 GLN A 62 11.331 -4.483 7.097 1.00 0.00 H new ATOM 0 HE22 GLN A 62 12.430 -5.866 7.114 1.00 0.00 H new ATOM 983 N VAL A 63 10.250 -2.939 1.681 1.00 0.00 N ATOM 984 CA VAL A 63 10.925 -1.709 1.284 1.00 0.00 C ATOM 985 C VAL A 63 9.944 -0.719 0.666 1.00 0.00 C ATOM 986 O VAL A 63 9.956 0.468 0.993 1.00 0.00 O ATOM 987 CB VAL A 63 12.057 -1.990 0.278 1.00 0.00 C ATOM 988 CG1 VAL A 63 12.726 -0.692 -0.148 1.00 0.00 C ATOM 989 CG2 VAL A 63 13.073 -2.952 0.875 1.00 0.00 C ATOM 0 H VAL A 63 10.498 -3.755 1.122 1.00 0.00 H new ATOM 0 HA VAL A 63 11.352 -1.276 2.188 1.00 0.00 H new ATOM 0 HB VAL A 63 11.626 -2.457 -0.608 1.00 0.00 H new ATOM 0 HG11 VAL A 63 13.523 -0.910 -0.859 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.989 -0.040 -0.617 1.00 0.00 H new ATOM 0 HG13 VAL A 63 13.145 -0.195 0.727 1.00 0.00 H new ATOM 0 HG21 VAL A 63 13.866 -3.140 0.151 1.00 0.00 H new ATOM 0 HG22 VAL A 63 13.501 -2.515 1.777 1.00 0.00 H new ATOM 0 HG23 VAL A 63 12.581 -3.892 1.126 1.00 0.00 H new ATOM 999 N TRP A 64 9.097 -1.215 -0.228 1.00 0.00 N ATOM 1000 CA TRP A 64 8.108 -0.373 -0.893 1.00 0.00 C ATOM 1001 C TRP A 64 7.462 0.591 0.096 1.00 0.00 C ATOM 1002 O TRP A 64 7.261 1.767 -0.210 1.00 0.00 O ATOM 1003 CB TRP A 64 7.035 -1.238 -1.556 1.00 0.00 C ATOM 1004 CG TRP A 64 5.975 -0.440 -2.252 1.00 0.00 C ATOM 1005 CD1 TRP A 64 5.933 -0.114 -3.578 1.00 0.00 C ATOM 1006 CD2 TRP A 64 4.806 0.135 -1.658 1.00 0.00 C ATOM 1007 NE1 TRP A 64 4.807 0.629 -3.844 1.00 0.00 N ATOM 1008 CE2 TRP A 64 4.099 0.795 -2.683 1.00 0.00 C ATOM 1009 CE3 TRP A 64 4.286 0.155 -0.361 1.00 0.00 C ATOM 1010 CZ2 TRP A 64 2.903 1.466 -2.448 1.00 0.00 C ATOM 1011 CZ3 TRP A 64 3.099 0.822 -0.130 1.00 0.00 C ATOM 1012 CH2 TRP A 64 2.417 1.470 -1.169 1.00 0.00 C ATOM 0 H TRP A 64 9.075 -2.195 -0.510 1.00 0.00 H new ATOM 0 HA TRP A 64 8.619 0.210 -1.659 1.00 0.00 H new ATOM 0 HB2 TRP A 64 7.510 -1.904 -2.276 1.00 0.00 H new ATOM 0 HB3 TRP A 64 6.567 -1.868 -0.799 1.00 0.00 H new ATOM 0 HD1 TRP A 64 6.675 -0.398 -4.310 1.00 0.00 H new ATOM 0 HE1 TRP A 64 4.542 0.997 -4.758 1.00 0.00 H new ATOM 0 HE3 TRP A 64 4.803 -0.342 0.446 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 2.377 1.966 -3.247 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 2.689 0.845 0.869 1.00 0.00 H new ATOM 0 HH2 TRP A 64 1.490 1.982 -0.956 1.00 0.00 H new ATOM 1023 N PHE A 65 7.138 0.087 1.282 1.00 0.00 N ATOM 1024 CA PHE A 65 6.513 0.905 2.315 1.00 0.00 C ATOM 1025 C PHE A 65 7.462 2.002 2.788 1.00 0.00 C ATOM 1026 O PHE A 65 7.052 3.144 2.994 1.00 0.00 O ATOM 1027 CB PHE A 65 6.092 0.033 3.500 1.00 0.00 C ATOM 1028 CG PHE A 65 4.690 -0.495 3.389 1.00 0.00 C ATOM 1029 CD1 PHE A 65 4.378 -1.480 2.466 1.00 0.00 C ATOM 1030 CD2 PHE A 65 3.685 -0.005 4.207 1.00 0.00 C ATOM 1031 CE1 PHE A 65 3.089 -1.967 2.361 1.00 0.00 C ATOM 1032 CE2 PHE A 65 2.394 -0.488 4.106 1.00 0.00 C ATOM 1033 CZ PHE A 65 2.096 -1.471 3.183 1.00 0.00 C ATOM 0 H PHE A 65 7.298 -0.884 1.552 1.00 0.00 H new ATOM 0 HA PHE A 65 5.628 1.375 1.886 1.00 0.00 H new ATOM 0 HB2 PHE A 65 6.782 -0.807 3.586 1.00 0.00 H new ATOM 0 HB3 PHE A 65 6.181 0.614 4.418 1.00 0.00 H new ATOM 0 HD1 PHE A 65 5.151 -1.872 1.821 1.00 0.00 H new ATOM 0 HD2 PHE A 65 3.913 0.763 4.932 1.00 0.00 H new ATOM 0 HE1 PHE A 65 2.858 -2.735 1.637 1.00 0.00 H new ATOM 0 HE2 PHE A 65 1.619 -0.097 4.748 1.00 0.00 H new ATOM 0 HZ PHE A 65 1.088 -1.851 3.104 1.00 0.00 H new ATOM 1043 N GLN A 66 8.731 1.646 2.959 1.00 0.00 N ATOM 1044 CA GLN A 66 9.738 2.599 3.409 1.00 0.00 C ATOM 1045 C GLN A 66 9.852 3.769 2.437 1.00 0.00 C ATOM 1046 O GLN A 66 9.955 4.924 2.850 1.00 0.00 O ATOM 1047 CB GLN A 66 11.095 1.909 3.556 1.00 0.00 C ATOM 1048 CG GLN A 66 11.340 1.338 4.943 1.00 0.00 C ATOM 1049 CD GLN A 66 12.619 0.528 5.024 1.00 0.00 C ATOM 1050 OE1 GLN A 66 13.635 1.000 5.534 1.00 0.00 O ATOM 1051 NE2 GLN A 66 12.575 -0.699 4.518 1.00 0.00 N ATOM 0 H GLN A 66 9.086 0.704 2.793 1.00 0.00 H new ATOM 0 HA GLN A 66 9.428 2.985 4.380 1.00 0.00 H new ATOM 0 HB2 GLN A 66 11.166 1.105 2.823 1.00 0.00 H new ATOM 0 HB3 GLN A 66 11.884 2.624 3.322 1.00 0.00 H new ATOM 0 HG2 GLN A 66 11.385 2.154 5.665 1.00 0.00 H new ATOM 0 HG3 GLN A 66 10.497 0.708 5.226 1.00 0.00 H new ATOM 0 HE21 GLN A 66 11.711 -1.050 4.105 1.00 0.00 H new ATOM 0 HE22 GLN A 66 13.405 -1.291 4.543 1.00 0.00 H new ATOM 1060 N ASN A 67 9.833 3.462 1.144 1.00 0.00 N ATOM 1061 CA ASN A 67 9.936 4.489 0.113 1.00 0.00 C ATOM 1062 C ASN A 67 8.728 5.421 0.151 1.00 0.00 C ATOM 1063 O ASN A 67 8.870 6.643 0.103 1.00 0.00 O ATOM 1064 CB ASN A 67 10.052 3.844 -1.269 1.00 0.00 C ATOM 1065 CG ASN A 67 11.452 3.336 -1.554 1.00 0.00 C ATOM 1066 OD1 ASN A 67 11.617 2.018 -1.542 1.00 0.00 O flip ATOM 1067 ND2 ASN A 67 12.374 4.119 -1.781 1.00 0.00 N flip ATOM 0 H ASN A 67 9.747 2.511 0.785 1.00 0.00 H new ATOM 0 HA ASN A 67 10.833 5.076 0.309 1.00 0.00 H new ATOM 0 HB2 ASN A 67 9.346 3.016 -1.341 1.00 0.00 H new ATOM 0 HB3 ASN A 67 9.770 4.571 -2.031 1.00 0.00 H new ATOM 0 HD21 ASN A 67 12.201 5.124 -1.780 1.00 0.00 H new ATOM 0 HD22 ASN A 67 13.311 3.763 -1.970 1.00 0.00 H new ATOM 1074 N THR A 68 7.538 4.835 0.240 1.00 0.00 N ATOM 1075 CA THR A 68 6.305 5.611 0.284 1.00 0.00 C ATOM 1076 C THR A 68 6.305 6.575 1.465 1.00 0.00 C ATOM 1077 O THR A 68 6.055 7.770 1.303 1.00 0.00 O ATOM 1078 CB THR A 68 5.069 4.697 0.381 1.00 0.00 C ATOM 1079 OG1 THR A 68 5.128 3.684 -0.628 1.00 0.00 O ATOM 1080 CG2 THR A 68 3.787 5.502 0.225 1.00 0.00 C ATOM 0 H THR A 68 7.402 3.825 0.283 1.00 0.00 H new ATOM 0 HA THR A 68 6.255 6.179 -0.645 1.00 0.00 H new ATOM 0 HB THR A 68 5.068 4.228 1.365 1.00 0.00 H new ATOM 0 HG1 THR A 68 5.768 2.992 -0.360 1.00 0.00 H new ATOM 0 HG21 THR A 68 2.928 4.835 0.297 1.00 0.00 H new ATOM 0 HG22 THR A 68 3.731 6.253 1.013 1.00 0.00 H new ATOM 0 HG23 THR A 68 3.783 5.995 -0.747 1.00 0.00 H new ATOM 1088 N ARG A 69 6.586 6.049 2.653 1.00 0.00 N ATOM 1089 CA ARG A 69 6.618 6.863 3.861 1.00 0.00 C ATOM 1090 C ARG A 69 7.660 7.971 3.743 1.00 0.00 C ATOM 1091 O ARG A 69 7.350 9.150 3.913 1.00 0.00 O ATOM 1092 CB ARG A 69 6.920 5.992 5.082 1.00 0.00 C ATOM 1093 CG ARG A 69 5.677 5.433 5.754 1.00 0.00 C ATOM 1094 CD ARG A 69 6.008 4.789 7.091 1.00 0.00 C ATOM 1095 NE ARG A 69 7.086 3.810 6.975 1.00 0.00 N ATOM 1096 CZ ARG A 69 8.370 4.107 7.138 1.00 0.00 C ATOM 1097 NH1 ARG A 69 8.735 5.350 7.422 1.00 0.00 N ATOM 1098 NH2 ARG A 69 9.292 3.161 7.016 1.00 0.00 N ATOM 0 H ARG A 69 6.795 5.062 2.804 1.00 0.00 H new ATOM 0 HA ARG A 69 5.637 7.322 3.985 1.00 0.00 H new ATOM 0 HB2 ARG A 69 7.561 5.165 4.778 1.00 0.00 H new ATOM 0 HB3 ARG A 69 7.481 6.581 5.808 1.00 0.00 H new ATOM 0 HG2 ARG A 69 4.952 6.233 5.904 1.00 0.00 H new ATOM 0 HG3 ARG A 69 5.209 4.697 5.101 1.00 0.00 H new ATOM 0 HD2 ARG A 69 6.295 5.562 7.804 1.00 0.00 H new ATOM 0 HD3 ARG A 69 5.118 4.302 7.489 1.00 0.00 H new ATOM 0 HE ARG A 69 6.839 2.845 6.757 1.00 0.00 H new ATOM 0 HH11 ARG A 69 8.029 6.080 7.516 1.00 0.00 H new ATOM 0 HH12 ARG A 69 9.722 5.576 7.547 1.00 0.00 H new ATOM 0 HH21 ARG A 69 9.015 2.204 6.797 1.00 0.00 H new ATOM 0 HH22 ARG A 69 10.278 3.391 7.141 1.00 0.00 H new