USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=14 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 58 LYS NZ :NH3+ -129:sc= 0.0623 (180deg=0) USER MOD Set 1.2: A 62 GLN :FLIP amide:sc= 0.0614 F(o=-0.68,f=0.12) USER MOD Set 2.1: A 25 THR OG1 : rot -89:sc= 0.878 USER MOD Set 2.2: A 28 GLN : amide:sc= 0.384 K(o=1.3,f=-2.2!) USER MOD Single : A 23 THR OG1 : rot -25:sc= 0.0302 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 GLN :FLIP amide:sc= -0.687 F(o=-1.5,f=-0.69) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 5:sc= 1.1 USER MOD Single : A 41 ASN :FLIP amide:sc= -1.95 F(o=-4.2!,f=-2) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.131 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 MET CE :methyl -153:sc= -0.886 (180deg=-1.59) 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= -0.558 F(o=-2!,f=-0.56) USER MOD Single : A 57 LYS NZ :NH3+ 144:sc= -0.0534 (180deg=-0.692) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 ASN : amide:sc= -0.533 X(o=-0.53,f=-0.18) USER MOD Single : A 68 THR OG1 : rot 72:sc= 0.564 USER MOD ----------------------------------------------------------------- ATOM 301 N THR A 23 10.534 -6.738 -9.301 1.00 0.00 N ATOM 302 CA THR A 23 9.694 -5.652 -9.788 1.00 0.00 C ATOM 303 C THR A 23 8.278 -5.762 -9.234 1.00 0.00 C ATOM 304 O THR A 23 7.955 -6.707 -8.514 1.00 0.00 O ATOM 305 CB THR A 23 9.631 -5.636 -11.327 1.00 0.00 C ATOM 306 OG1 THR A 23 9.074 -6.865 -11.807 1.00 0.00 O ATOM 307 CG2 THR A 23 11.015 -5.433 -11.923 1.00 0.00 C ATOM 0 HA THR A 23 10.146 -4.723 -9.441 1.00 0.00 H new ATOM 0 HB THR A 23 8.996 -4.805 -11.634 1.00 0.00 H new ATOM 0 HG1 THR A 23 9.217 -7.571 -11.142 1.00 0.00 H new ATOM 0 HG21 THR A 23 10.945 -5.425 -13.011 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.424 -4.483 -11.579 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.670 -6.245 -11.607 1.00 0.00 H new ATOM 315 N ILE A 24 7.437 -4.790 -9.574 1.00 0.00 N ATOM 316 CA ILE A 24 6.055 -4.780 -9.111 1.00 0.00 C ATOM 317 C ILE A 24 5.085 -4.668 -10.282 1.00 0.00 C ATOM 318 O ILE A 24 5.425 -4.133 -11.337 1.00 0.00 O ATOM 319 CB ILE A 24 5.798 -3.619 -8.133 1.00 0.00 C ATOM 320 CG1 ILE A 24 6.828 -3.638 -7.002 1.00 0.00 C ATOM 321 CG2 ILE A 24 4.386 -3.701 -7.573 1.00 0.00 C ATOM 322 CD1 ILE A 24 6.771 -2.416 -6.112 1.00 0.00 C ATOM 0 H ILE A 24 7.689 -4.000 -10.168 1.00 0.00 H new ATOM 0 HA ILE A 24 5.888 -5.724 -8.593 1.00 0.00 H new ATOM 0 HB ILE A 24 5.899 -2.678 -8.674 1.00 0.00 H new ATOM 0 HG12 ILE A 24 6.671 -4.528 -6.393 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.826 -3.718 -7.432 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.220 -2.874 -6.883 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.667 -3.643 -8.390 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.259 -4.645 -7.044 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.529 -2.498 -5.333 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.958 -1.523 -6.708 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.785 -2.346 -5.653 1.00 0.00 H new ATOM 334 N THR A 25 3.871 -5.176 -10.088 1.00 0.00 N ATOM 335 CA THR A 25 2.850 -5.134 -11.127 1.00 0.00 C ATOM 336 C THR A 25 1.742 -4.150 -10.769 1.00 0.00 C ATOM 337 O THR A 25 1.506 -3.843 -9.600 1.00 0.00 O ATOM 338 CB THR A 25 2.230 -6.524 -11.363 1.00 0.00 C ATOM 339 OG1 THR A 25 1.812 -7.092 -10.116 1.00 0.00 O ATOM 340 CG2 THR A 25 3.226 -7.453 -12.040 1.00 0.00 C ATOM 0 H THR A 25 3.572 -5.621 -9.220 1.00 0.00 H new ATOM 0 HA THR A 25 3.343 -4.805 -12.042 1.00 0.00 H new ATOM 0 HB THR A 25 1.366 -6.406 -12.016 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.552 -7.602 -9.724 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.766 -8.429 -12.196 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.520 -7.032 -13.002 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.107 -7.565 -11.408 1.00 0.00 H new ATOM 348 N PRO A 26 1.045 -3.643 -11.796 1.00 0.00 N ATOM 349 CA PRO A 26 -0.051 -2.686 -11.614 1.00 0.00 C ATOM 350 C PRO A 26 -1.277 -3.325 -10.970 1.00 0.00 C ATOM 351 O PRO A 26 -2.199 -2.630 -10.546 1.00 0.00 O ATOM 352 CB PRO A 26 -0.370 -2.236 -13.042 1.00 0.00 C ATOM 353 CG PRO A 26 0.077 -3.366 -13.904 1.00 0.00 C ATOM 354 CD PRO A 26 1.273 -3.964 -13.215 1.00 0.00 C ATOM 0 HA PRO A 26 0.227 -1.869 -10.948 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.435 -2.040 -13.167 1.00 0.00 H new ATOM 0 HB3 PRO A 26 0.155 -1.315 -13.293 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.716 -4.105 -14.021 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.337 -3.016 -14.903 1.00 0.00 H new ATOM 0 HD2 PRO A 26 1.335 -5.040 -13.379 1.00 0.00 H new ATOM 0 HD3 PRO A 26 2.205 -3.532 -13.580 1.00 0.00 H new ATOM 362 N GLU A 27 -1.279 -4.653 -10.900 1.00 0.00 N ATOM 363 CA GLU A 27 -2.392 -5.384 -10.308 1.00 0.00 C ATOM 364 C GLU A 27 -2.100 -5.734 -8.851 1.00 0.00 C ATOM 365 O GLU A 27 -3.001 -6.107 -8.100 1.00 0.00 O ATOM 366 CB GLU A 27 -2.674 -6.660 -11.104 1.00 0.00 C ATOM 367 CG GLU A 27 -3.579 -6.441 -12.305 1.00 0.00 C ATOM 368 CD GLU A 27 -5.047 -6.624 -11.971 1.00 0.00 C ATOM 369 OE1 GLU A 27 -5.350 -7.371 -11.018 1.00 0.00 O ATOM 370 OE2 GLU A 27 -5.892 -6.019 -12.664 1.00 0.00 O ATOM 0 H GLU A 27 -0.523 -5.243 -11.246 1.00 0.00 H new ATOM 0 HA GLU A 27 -3.273 -4.742 -10.340 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -1.728 -7.082 -11.444 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.132 -7.396 -10.444 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.422 -5.435 -12.695 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -3.301 -7.137 -13.096 1.00 0.00 H new ATOM 377 N GLN A 28 -0.835 -5.612 -8.462 1.00 0.00 N ATOM 378 CA GLN A 28 -0.424 -5.916 -7.096 1.00 0.00 C ATOM 379 C GLN A 28 -0.355 -4.648 -6.253 1.00 0.00 C ATOM 380 O GLN A 28 -0.785 -4.632 -5.099 1.00 0.00 O ATOM 381 CB GLN A 28 0.934 -6.619 -7.095 1.00 0.00 C ATOM 382 CG GLN A 28 0.860 -8.087 -7.481 1.00 0.00 C ATOM 383 CD GLN A 28 2.227 -8.736 -7.573 1.00 0.00 C ATOM 384 OE1 GLN A 28 3.014 -8.429 -8.469 1.00 0.00 O ATOM 385 NE2 GLN A 28 2.518 -9.640 -6.644 1.00 0.00 N ATOM 0 H GLN A 28 -0.078 -5.305 -9.072 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.169 -6.580 -6.658 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.601 -6.104 -7.786 1.00 0.00 H new ATOM 0 HB3 GLN A 28 1.376 -6.535 -6.102 1.00 0.00 H new ATOM 0 HG2 GLN A 28 0.257 -8.622 -6.747 1.00 0.00 H new ATOM 0 HG3 GLN A 28 0.352 -8.181 -8.441 1.00 0.00 H new ATOM 0 HE21 GLN A 28 1.836 -9.864 -5.919 1.00 0.00 H new ATOM 0 HE22 GLN A 28 3.423 -10.110 -6.655 1.00 0.00 H new ATOM 394 N LEU A 29 0.190 -3.585 -6.836 1.00 0.00 N ATOM 395 CA LEU A 29 0.316 -2.311 -6.137 1.00 0.00 C ATOM 396 C LEU A 29 -0.980 -1.953 -5.418 1.00 0.00 C ATOM 397 O LEU A 29 -0.992 -1.755 -4.203 1.00 0.00 O ATOM 398 CB LEU A 29 0.689 -1.201 -7.123 1.00 0.00 C ATOM 399 CG LEU A 29 2.182 -1.028 -7.405 1.00 0.00 C ATOM 400 CD1 LEU A 29 2.397 -0.408 -8.777 1.00 0.00 C ATOM 401 CD2 LEU A 29 2.833 -0.177 -6.325 1.00 0.00 C ATOM 0 H LEU A 29 0.551 -3.580 -7.790 1.00 0.00 H new ATOM 0 HA LEU A 29 1.107 -2.410 -5.393 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.181 -1.396 -8.068 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.300 -0.257 -6.741 1.00 0.00 H new ATOM 0 HG LEU A 29 2.651 -2.012 -7.396 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.465 -0.292 -8.961 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.966 -1.055 -9.540 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.915 0.569 -8.815 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.895 -0.064 -6.542 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.361 0.805 -6.302 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.710 -0.661 -5.356 1.00 0.00 H new ATOM 413 N GLU A 30 -2.069 -1.874 -6.176 1.00 0.00 N ATOM 414 CA GLU A 30 -3.371 -1.541 -5.609 1.00 0.00 C ATOM 415 C GLU A 30 -3.513 -2.110 -4.200 1.00 0.00 C ATOM 416 O GLU A 30 -3.803 -1.381 -3.252 1.00 0.00 O ATOM 417 CB GLU A 30 -4.493 -2.076 -6.502 1.00 0.00 C ATOM 418 CG GLU A 30 -4.182 -1.990 -7.987 1.00 0.00 C ATOM 419 CD GLU A 30 -5.432 -1.903 -8.841 1.00 0.00 C ATOM 420 OE1 GLU A 30 -6.143 -0.881 -8.748 1.00 0.00 O ATOM 421 OE2 GLU A 30 -5.699 -2.857 -9.601 1.00 0.00 O ATOM 0 H GLU A 30 -2.076 -2.036 -7.183 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.447 -0.455 -5.553 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.690 -3.116 -6.240 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.406 -1.517 -6.298 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.558 -1.116 -8.174 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.603 -2.865 -8.284 1.00 0.00 H new ATOM 428 N ILE A 31 -3.306 -3.417 -4.073 1.00 0.00 N ATOM 429 CA ILE A 31 -3.409 -4.083 -2.781 1.00 0.00 C ATOM 430 C ILE A 31 -2.434 -3.485 -1.773 1.00 0.00 C ATOM 431 O ILE A 31 -2.772 -3.291 -0.605 1.00 0.00 O ATOM 432 CB ILE A 31 -3.139 -5.595 -2.904 1.00 0.00 C ATOM 433 CG1 ILE A 31 -4.017 -6.204 -4.000 1.00 0.00 C ATOM 434 CG2 ILE A 31 -3.388 -6.287 -1.573 1.00 0.00 C ATOM 435 CD1 ILE A 31 -3.383 -7.391 -4.691 1.00 0.00 C ATOM 0 H ILE A 31 -3.066 -4.035 -4.849 1.00 0.00 H new ATOM 0 HA ILE A 31 -4.429 -3.931 -2.429 1.00 0.00 H new ATOM 0 HB ILE A 31 -2.094 -5.742 -3.178 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.967 -6.512 -3.564 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.241 -5.438 -4.743 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.193 -7.354 -1.676 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.725 -5.868 -0.816 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -4.425 -6.135 -1.272 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -4.061 -7.772 -5.455 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -2.447 -7.084 -5.157 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.184 -8.174 -3.960 1.00 0.00 H new ATOM 447 N LEU A 32 -1.223 -3.191 -2.233 1.00 0.00 N ATOM 448 CA LEU A 32 -0.198 -2.611 -1.373 1.00 0.00 C ATOM 449 C LEU A 32 -0.608 -1.221 -0.897 1.00 0.00 C ATOM 450 O LEU A 32 -0.509 -0.906 0.289 1.00 0.00 O ATOM 451 CB LEU A 32 1.137 -2.535 -2.116 1.00 0.00 C ATOM 452 CG LEU A 32 1.637 -3.842 -2.733 1.00 0.00 C ATOM 453 CD1 LEU A 32 2.927 -3.609 -3.504 1.00 0.00 C ATOM 454 CD2 LEU A 32 1.842 -4.896 -1.655 1.00 0.00 C ATOM 0 H LEU A 32 -0.927 -3.345 -3.197 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.085 -3.255 -0.501 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.047 -1.793 -2.909 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.895 -2.170 -1.423 1.00 0.00 H new ATOM 0 HG LEU A 32 0.881 -4.205 -3.430 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.268 -4.550 -3.936 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.749 -2.887 -4.301 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.690 -3.223 -2.828 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.198 -5.819 -2.112 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.578 -4.541 -0.934 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.897 -5.084 -1.146 1.00 0.00 H new ATOM 466 N TYR A 33 -1.070 -0.396 -1.829 1.00 0.00 N ATOM 467 CA TYR A 33 -1.496 0.961 -1.505 1.00 0.00 C ATOM 468 C TYR A 33 -2.635 0.947 -0.491 1.00 0.00 C ATOM 469 O TYR A 33 -2.614 1.686 0.493 1.00 0.00 O ATOM 470 CB TYR A 33 -1.935 1.696 -2.772 1.00 0.00 C ATOM 471 CG TYR A 33 -0.785 2.277 -3.565 1.00 0.00 C ATOM 472 CD1 TYR A 33 -0.029 3.328 -3.060 1.00 0.00 C ATOM 473 CD2 TYR A 33 -0.456 1.775 -4.818 1.00 0.00 C ATOM 474 CE1 TYR A 33 1.022 3.861 -3.781 1.00 0.00 C ATOM 475 CE2 TYR A 33 0.594 2.301 -5.545 1.00 0.00 C ATOM 476 CZ TYR A 33 1.330 3.344 -5.022 1.00 0.00 C ATOM 477 OH TYR A 33 2.376 3.872 -5.744 1.00 0.00 O ATOM 0 H TYR A 33 -1.159 -0.642 -2.815 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.648 1.485 -1.064 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.492 1.007 -3.407 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -2.619 2.499 -2.497 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.267 3.735 -2.088 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.031 0.959 -5.231 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.599 4.678 -3.375 1.00 0.00 H new ATOM 0 HE2 TYR A 33 0.837 1.898 -6.517 1.00 0.00 H new ATOM 0 HH TYR A 33 2.460 3.394 -6.595 1.00 0.00 H new ATOM 487 N GLN A 34 -3.629 0.100 -0.739 1.00 0.00 N ATOM 488 CA GLN A 34 -4.778 -0.011 0.152 1.00 0.00 C ATOM 489 C GLN A 34 -4.339 -0.393 1.561 1.00 0.00 C ATOM 490 O GLN A 34 -4.861 0.127 2.548 1.00 0.00 O ATOM 491 CB GLN A 34 -5.769 -1.046 -0.385 1.00 0.00 C ATOM 492 CG GLN A 34 -6.809 -0.461 -1.326 1.00 0.00 C ATOM 493 CD GLN A 34 -7.524 0.737 -0.734 1.00 0.00 C ATOM 494 OE1 GLN A 34 -7.044 1.933 -1.055 1.00 0.00 O flip ATOM 495 NE2 GLN A 34 -8.498 0.591 0.005 1.00 0.00 N flip ATOM 0 H GLN A 34 -3.662 -0.519 -1.549 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.268 0.962 0.195 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -5.218 -1.828 -0.907 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -6.277 -1.520 0.455 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -6.326 -0.167 -2.258 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -7.541 -1.229 -1.575 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -8.834 -0.346 0.226 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -8.968 1.407 0.396 1.00 0.00 H new ATOM 504 N LYS A 35 -3.377 -1.305 1.649 1.00 0.00 N ATOM 505 CA LYS A 35 -2.866 -1.757 2.938 1.00 0.00 C ATOM 506 C LYS A 35 -2.017 -0.675 3.597 1.00 0.00 C ATOM 507 O LYS A 35 -1.947 -0.588 4.823 1.00 0.00 O ATOM 508 CB LYS A 35 -2.039 -3.033 2.762 1.00 0.00 C ATOM 509 CG LYS A 35 -2.838 -4.206 2.223 1.00 0.00 C ATOM 510 CD LYS A 35 -3.535 -4.967 3.339 1.00 0.00 C ATOM 511 CE LYS A 35 -4.573 -5.934 2.791 1.00 0.00 C ATOM 512 NZ LYS A 35 -5.869 -5.257 2.511 1.00 0.00 N ATOM 0 H LYS A 35 -2.935 -1.746 0.842 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.718 -1.969 3.584 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -1.209 -2.828 2.085 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.606 -3.310 3.723 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.579 -3.845 1.510 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.175 -4.880 1.681 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.796 -5.517 3.922 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.016 -4.262 4.017 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.197 -6.390 1.875 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.732 -6.740 3.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.549 -5.950 2.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.241 -4.843 3.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.723 -4.504 1.809 1.00 0.00 H new ATOM 526 N TYR A 36 -1.375 0.148 2.776 1.00 0.00 N ATOM 527 CA TYR A 36 -0.530 1.225 3.279 1.00 0.00 C ATOM 528 C TYR A 36 -1.375 2.349 3.870 1.00 0.00 C ATOM 529 O TYR A 36 -1.150 2.782 5.001 1.00 0.00 O ATOM 530 CB TYR A 36 0.357 1.772 2.159 1.00 0.00 C ATOM 531 CG TYR A 36 1.074 3.052 2.525 1.00 0.00 C ATOM 532 CD1 TYR A 36 2.231 3.027 3.294 1.00 0.00 C ATOM 533 CD2 TYR A 36 0.595 4.285 2.101 1.00 0.00 C ATOM 534 CE1 TYR A 36 2.888 4.194 3.632 1.00 0.00 C ATOM 535 CE2 TYR A 36 1.247 5.457 2.432 1.00 0.00 C ATOM 536 CZ TYR A 36 2.393 5.406 3.198 1.00 0.00 C ATOM 537 OH TYR A 36 3.046 6.571 3.531 1.00 0.00 O ATOM 0 H TYR A 36 -1.423 0.090 1.759 1.00 0.00 H new ATOM 0 HA TYR A 36 0.103 0.818 4.067 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.095 1.016 1.889 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.256 1.949 1.275 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.623 2.079 3.633 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -0.303 4.328 1.502 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.785 4.158 4.233 1.00 0.00 H new ATOM 0 HE2 TYR A 36 0.862 6.407 2.093 1.00 0.00 H new ATOM 0 HH TYR A 36 2.568 7.335 3.146 1.00 0.00 H new ATOM 547 N LEU A 37 -2.348 2.818 3.096 1.00 0.00 N ATOM 548 CA LEU A 37 -3.228 3.893 3.542 1.00 0.00 C ATOM 549 C LEU A 37 -3.767 3.611 4.941 1.00 0.00 C ATOM 550 O LEU A 37 -3.876 4.516 5.769 1.00 0.00 O ATOM 551 CB LEU A 37 -4.389 4.066 2.561 1.00 0.00 C ATOM 552 CG LEU A 37 -4.020 4.573 1.167 1.00 0.00 C ATOM 553 CD1 LEU A 37 -5.106 4.215 0.163 1.00 0.00 C ATOM 554 CD2 LEU A 37 -3.789 6.077 1.190 1.00 0.00 C ATOM 0 H LEU A 37 -2.547 2.471 2.158 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.647 4.815 3.576 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.894 3.106 2.455 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.108 4.758 2.999 1.00 0.00 H new ATOM 0 HG LEU A 37 -3.094 4.087 0.859 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.826 4.584 -0.823 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.224 3.132 0.125 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.048 4.672 0.467 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.527 6.420 0.189 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.698 6.580 1.520 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -2.976 6.310 1.878 1.00 0.00 H new ATOM 566 N LEU A 38 -4.101 2.351 5.198 1.00 0.00 N ATOM 567 CA LEU A 38 -4.626 1.949 6.498 1.00 0.00 C ATOM 568 C LEU A 38 -3.493 1.660 7.477 1.00 0.00 C ATOM 569 O LEU A 38 -3.601 1.947 8.669 1.00 0.00 O ATOM 570 CB LEU A 38 -5.516 0.714 6.350 1.00 0.00 C ATOM 571 CG LEU A 38 -4.801 -0.637 6.389 1.00 0.00 C ATOM 572 CD1 LEU A 38 -4.709 -1.151 7.818 1.00 0.00 C ATOM 573 CD2 LEU A 38 -5.517 -1.646 5.503 1.00 0.00 C ATOM 0 H LEU A 38 -4.018 1.590 4.523 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.221 2.773 6.893 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -6.262 0.731 7.145 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -6.055 0.790 5.406 1.00 0.00 H new ATOM 0 HG LEU A 38 -3.789 -0.502 6.007 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -4.197 -2.113 7.826 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.152 -0.438 8.426 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -5.712 -1.270 8.227 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -4.994 -2.601 5.543 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -6.540 -1.777 5.855 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -5.530 -1.283 4.475 1.00 0.00 H new ATOM 585 N ASP A 39 -2.407 1.091 6.965 1.00 0.00 N ATOM 586 CA ASP A 39 -1.252 0.765 7.794 1.00 0.00 C ATOM 587 C ASP A 39 0.044 1.197 7.114 1.00 0.00 C ATOM 588 O ASP A 39 0.528 0.530 6.199 1.00 0.00 O ATOM 589 CB ASP A 39 -1.214 -0.735 8.086 1.00 0.00 C ATOM 590 CG ASP A 39 -0.556 -1.050 9.416 1.00 0.00 C ATOM 591 OD1 ASP A 39 0.574 -0.570 9.647 1.00 0.00 O ATOM 592 OD2 ASP A 39 -1.170 -1.776 10.225 1.00 0.00 O ATOM 0 H ASP A 39 -2.302 0.846 5.980 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.346 1.308 8.735 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.231 -1.128 8.085 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.674 -1.244 7.287 1.00 0.00 H new ATOM 597 N SER A 40 0.599 2.317 7.566 1.00 0.00 N ATOM 598 CA SER A 40 1.836 2.840 6.998 1.00 0.00 C ATOM 599 C SER A 40 3.022 2.542 7.910 1.00 0.00 C ATOM 600 O SER A 40 4.173 2.778 7.547 1.00 0.00 O ATOM 601 CB SER A 40 1.719 4.348 6.770 1.00 0.00 C ATOM 602 OG SER A 40 0.654 4.650 5.886 1.00 0.00 O ATOM 0 H SER A 40 0.212 2.880 8.324 1.00 0.00 H new ATOM 0 HA SER A 40 2.004 2.347 6.041 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.558 4.851 7.723 1.00 0.00 H new ATOM 0 HB3 SER A 40 2.654 4.731 6.361 1.00 0.00 H new ATOM 0 HG SER A 40 0.168 3.828 5.667 1.00 0.00 H new ATOM 608 N ASN A 41 2.730 2.022 9.098 1.00 0.00 N ATOM 609 CA ASN A 41 3.771 1.691 10.064 1.00 0.00 C ATOM 610 C ASN A 41 3.599 0.268 10.585 1.00 0.00 C ATOM 611 O ASN A 41 3.652 0.009 11.787 1.00 0.00 O ATOM 612 CB ASN A 41 3.745 2.680 11.232 1.00 0.00 C ATOM 613 CG ASN A 41 4.650 3.874 10.999 1.00 0.00 C ATOM 614 OD1 ASN A 41 4.078 5.071 11.065 1.00 0.00 O flip ATOM 615 ND2 ASN A 41 5.849 3.722 10.763 1.00 0.00 N flip ATOM 0 H ASN A 41 1.781 1.821 9.415 1.00 0.00 H new ATOM 0 HA ASN A 41 4.735 1.759 9.559 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.724 3.027 11.388 1.00 0.00 H new ATOM 0 HB3 ASN A 41 4.051 2.168 12.145 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.246 2.783 10.722 1.00 0.00 H new ATOM 0 HD22 ASN A 41 6.445 4.535 10.609 1.00 0.00 H new ATOM 622 N PRO A 42 3.387 -0.679 9.659 1.00 0.00 N ATOM 623 CA PRO A 42 3.204 -2.093 10.000 1.00 0.00 C ATOM 624 C PRO A 42 4.489 -2.738 10.508 1.00 0.00 C ATOM 625 O PRO A 42 5.576 -2.177 10.367 1.00 0.00 O ATOM 626 CB PRO A 42 2.776 -2.725 8.673 1.00 0.00 C ATOM 627 CG PRO A 42 3.342 -1.829 7.626 1.00 0.00 C ATOM 628 CD PRO A 42 3.311 -0.443 8.207 1.00 0.00 C ATOM 0 HA PRO A 42 2.481 -2.228 10.805 1.00 0.00 H new ATOM 0 HB2 PRO A 42 3.161 -3.740 8.576 1.00 0.00 H new ATOM 0 HB3 PRO A 42 1.690 -2.787 8.596 1.00 0.00 H new ATOM 0 HG2 PRO A 42 4.360 -2.122 7.370 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.755 -1.881 6.709 1.00 0.00 H new ATOM 0 HD2 PRO A 42 4.148 0.159 7.854 1.00 0.00 H new ATOM 0 HD3 PRO A 42 2.399 0.087 7.933 1.00 0.00 H new ATOM 636 N THR A 43 4.358 -3.922 11.098 1.00 0.00 N ATOM 637 CA THR A 43 5.508 -4.644 11.628 1.00 0.00 C ATOM 638 C THR A 43 5.902 -5.797 10.712 1.00 0.00 C ATOM 639 O THR A 43 5.099 -6.263 9.903 1.00 0.00 O ATOM 640 CB THR A 43 5.225 -5.196 13.037 1.00 0.00 C ATOM 641 OG1 THR A 43 6.376 -5.888 13.533 1.00 0.00 O ATOM 642 CG2 THR A 43 4.030 -6.137 13.020 1.00 0.00 C ATOM 0 H THR A 43 3.466 -4.402 11.221 1.00 0.00 H new ATOM 0 HA THR A 43 6.330 -3.931 11.685 1.00 0.00 H new ATOM 0 HB THR A 43 4.996 -4.356 13.693 1.00 0.00 H new ATOM 0 HG1 THR A 43 6.188 -6.234 14.430 1.00 0.00 H new ATOM 0 HG21 THR A 43 3.850 -6.514 14.027 1.00 0.00 H new ATOM 0 HG22 THR A 43 3.149 -5.599 12.670 1.00 0.00 H new ATOM 0 HG23 THR A 43 4.234 -6.973 12.351 1.00 0.00 H new ATOM 650 N ARG A 44 7.143 -6.254 10.845 1.00 0.00 N ATOM 651 CA ARG A 44 7.644 -7.354 10.029 1.00 0.00 C ATOM 652 C ARG A 44 6.563 -8.410 9.817 1.00 0.00 C ATOM 653 O ARG A 44 6.374 -8.907 8.707 1.00 0.00 O ATOM 654 CB ARG A 44 8.870 -7.989 10.687 1.00 0.00 C ATOM 655 CG ARG A 44 10.074 -7.063 10.752 1.00 0.00 C ATOM 656 CD ARG A 44 10.718 -6.891 9.385 1.00 0.00 C ATOM 657 NE ARG A 44 12.045 -6.288 9.477 1.00 0.00 N ATOM 658 CZ ARG A 44 13.104 -6.915 9.978 1.00 0.00 C ATOM 659 NH1 ARG A 44 12.992 -8.156 10.429 1.00 0.00 N ATOM 660 NH2 ARG A 44 14.278 -6.299 10.028 1.00 0.00 N ATOM 0 H ARG A 44 7.820 -5.880 11.510 1.00 0.00 H new ATOM 0 HA ARG A 44 7.930 -6.951 9.057 1.00 0.00 H new ATOM 0 HB2 ARG A 44 8.608 -8.302 11.698 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.143 -8.888 10.135 1.00 0.00 H new ATOM 0 HG2 ARG A 44 9.766 -6.090 11.136 1.00 0.00 H new ATOM 0 HG3 ARG A 44 10.806 -7.465 11.453 1.00 0.00 H new ATOM 0 HD2 ARG A 44 10.794 -7.862 8.895 1.00 0.00 H new ATOM 0 HD3 ARG A 44 10.079 -6.268 8.759 1.00 0.00 H new ATOM 0 HE ARG A 44 12.165 -5.333 9.138 1.00 0.00 H new ATOM 0 HH11 ARG A 44 12.091 -8.633 10.392 1.00 0.00 H new ATOM 0 HH12 ARG A 44 13.807 -8.635 10.813 1.00 0.00 H new ATOM 0 HH21 ARG A 44 14.368 -5.344 9.682 1.00 0.00 H new ATOM 0 HH22 ARG A 44 15.091 -6.781 10.413 1.00 0.00 H new ATOM 674 N LYS A 45 5.856 -8.748 10.890 1.00 0.00 N ATOM 675 CA LYS A 45 4.793 -9.744 10.824 1.00 0.00 C ATOM 676 C LYS A 45 3.792 -9.400 9.725 1.00 0.00 C ATOM 677 O LYS A 45 3.451 -10.244 8.897 1.00 0.00 O ATOM 678 CB LYS A 45 4.073 -9.843 12.171 1.00 0.00 C ATOM 679 CG LYS A 45 3.215 -11.088 12.312 1.00 0.00 C ATOM 680 CD LYS A 45 4.065 -12.343 12.417 1.00 0.00 C ATOM 681 CE LYS A 45 3.204 -13.594 12.500 1.00 0.00 C ATOM 682 NZ LYS A 45 4.020 -14.813 12.759 1.00 0.00 N ATOM 0 H LYS A 45 6.000 -8.346 11.816 1.00 0.00 H new ATOM 0 HA LYS A 45 5.247 -10.707 10.590 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.813 -9.830 12.971 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.445 -8.962 12.303 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.586 -10.999 13.198 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.548 -11.170 11.454 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.724 -12.411 11.552 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.702 -12.279 13.299 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.467 -13.475 13.294 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.652 -13.718 11.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.397 -15.644 12.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.707 -14.941 11.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.527 -14.706 13.661 1.00 0.00 H new ATOM 696 N MET A 46 3.327 -8.155 9.723 1.00 0.00 N ATOM 697 CA MET A 46 2.368 -7.699 8.724 1.00 0.00 C ATOM 698 C MET A 46 2.988 -7.711 7.330 1.00 0.00 C ATOM 699 O MET A 46 2.463 -8.341 6.412 1.00 0.00 O ATOM 700 CB MET A 46 1.875 -6.291 9.064 1.00 0.00 C ATOM 701 CG MET A 46 1.208 -6.194 10.427 1.00 0.00 C ATOM 702 SD MET A 46 -0.083 -7.431 10.659 1.00 0.00 S ATOM 703 CE MET A 46 -0.953 -7.309 9.098 1.00 0.00 C ATOM 0 H MET A 46 3.599 -7.444 10.402 1.00 0.00 H new ATOM 0 HA MET A 46 1.520 -8.384 8.731 1.00 0.00 H new ATOM 0 HB2 MET A 46 2.719 -5.602 9.031 1.00 0.00 H new ATOM 0 HB3 MET A 46 1.169 -5.967 8.299 1.00 0.00 H new ATOM 0 HG2 MET A 46 1.962 -6.311 11.205 1.00 0.00 H new ATOM 0 HG3 MET A 46 0.778 -5.199 10.547 1.00 0.00 H new ATOM 0 HE1 MET A 46 -1.992 -7.610 9.236 1.00 0.00 H new ATOM 0 HE2 MET A 46 -0.917 -6.280 8.741 1.00 0.00 H new ATOM 0 HE3 MET A 46 -0.480 -7.963 8.366 1.00 0.00 H new ATOM 713 N LEU A 47 4.106 -7.009 7.179 1.00 0.00 N ATOM 714 CA LEU A 47 4.798 -6.939 5.897 1.00 0.00 C ATOM 715 C LEU A 47 4.915 -8.322 5.265 1.00 0.00 C ATOM 716 O LEU A 47 4.949 -8.455 4.041 1.00 0.00 O ATOM 717 CB LEU A 47 6.188 -6.328 6.078 1.00 0.00 C ATOM 718 CG LEU A 47 6.227 -4.843 6.440 1.00 0.00 C ATOM 719 CD1 LEU A 47 7.647 -4.412 6.774 1.00 0.00 C ATOM 720 CD2 LEU A 47 5.666 -4.002 5.303 1.00 0.00 C ATOM 0 H LEU A 47 4.552 -6.480 7.928 1.00 0.00 H new ATOM 0 HA LEU A 47 4.214 -6.304 5.231 1.00 0.00 H new ATOM 0 HB2 LEU A 47 6.709 -6.885 6.857 1.00 0.00 H new ATOM 0 HB3 LEU A 47 6.749 -6.471 5.154 1.00 0.00 H new ATOM 0 HG LEU A 47 5.605 -4.687 7.322 1.00 0.00 H new ATOM 0 HD11 LEU A 47 7.655 -3.352 7.029 1.00 0.00 H new ATOM 0 HD12 LEU A 47 8.014 -4.992 7.621 1.00 0.00 H new ATOM 0 HD13 LEU A 47 8.291 -4.582 5.912 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.702 -2.948 5.578 1.00 0.00 H new ATOM 0 HD22 LEU A 47 6.261 -4.163 4.404 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.633 -4.292 5.111 1.00 0.00 H new ATOM 732 N ASP A 48 4.976 -9.348 6.106 1.00 0.00 N ATOM 733 CA ASP A 48 5.086 -10.722 5.630 1.00 0.00 C ATOM 734 C ASP A 48 3.756 -11.210 5.065 1.00 0.00 C ATOM 735 O ASP A 48 3.707 -11.799 3.985 1.00 0.00 O ATOM 736 CB ASP A 48 5.541 -11.642 6.764 1.00 0.00 C ATOM 737 CG ASP A 48 5.996 -12.998 6.262 1.00 0.00 C ATOM 738 OD1 ASP A 48 5.383 -13.511 5.302 1.00 0.00 O ATOM 739 OD2 ASP A 48 6.963 -13.548 6.829 1.00 0.00 O ATOM 0 H ASP A 48 4.951 -9.254 7.121 1.00 0.00 H new ATOM 0 HA ASP A 48 5.829 -10.746 4.833 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.357 -11.167 7.308 1.00 0.00 H new ATOM 0 HB3 ASP A 48 4.722 -11.776 7.471 1.00 0.00 H new ATOM 744 N HIS A 49 2.678 -10.961 5.803 1.00 0.00 N ATOM 745 CA HIS A 49 1.347 -11.375 5.375 1.00 0.00 C ATOM 746 C HIS A 49 0.956 -10.686 4.071 1.00 0.00 C ATOM 747 O HIS A 49 0.678 -11.346 3.069 1.00 0.00 O ATOM 748 CB HIS A 49 0.318 -11.058 6.461 1.00 0.00 C ATOM 749 CG HIS A 49 -1.070 -11.505 6.119 1.00 0.00 C ATOM 750 ND1 HIS A 49 -1.524 -12.788 6.343 1.00 0.00 N ATOM 751 CD2 HIS A 49 -2.107 -10.831 5.569 1.00 0.00 C ATOM 752 CE1 HIS A 49 -2.780 -12.884 5.943 1.00 0.00 C ATOM 753 NE2 HIS A 49 -3.157 -11.710 5.470 1.00 0.00 N ATOM 0 H HIS A 49 2.701 -10.475 6.699 1.00 0.00 H new ATOM 0 HA HIS A 49 1.366 -12.451 5.205 1.00 0.00 H new ATOM 0 HB2 HIS A 49 0.626 -11.535 7.392 1.00 0.00 H new ATOM 0 HB3 HIS A 49 0.311 -9.983 6.641 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -2.108 -9.795 5.265 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -3.394 -13.771 5.994 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -4.079 -11.492 5.092 1.00 0.00 H new ATOM 762 N ILE A 50 0.937 -9.358 4.092 1.00 0.00 N ATOM 763 CA ILE A 50 0.580 -8.581 2.911 1.00 0.00 C ATOM 764 C ILE A 50 1.315 -9.090 1.676 1.00 0.00 C ATOM 765 O ILE A 50 0.711 -9.303 0.625 1.00 0.00 O ATOM 766 CB ILE A 50 0.897 -7.086 3.104 1.00 0.00 C ATOM 767 CG1 ILE A 50 0.183 -6.547 4.345 1.00 0.00 C ATOM 768 CG2 ILE A 50 0.493 -6.296 1.869 1.00 0.00 C ATOM 769 CD1 ILE A 50 0.928 -5.423 5.031 1.00 0.00 C ATOM 0 H ILE A 50 1.164 -8.797 4.913 1.00 0.00 H new ATOM 0 HA ILE A 50 -0.494 -8.700 2.767 1.00 0.00 H new ATOM 0 HB ILE A 50 1.971 -6.973 3.249 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -0.808 -6.194 4.059 1.00 0.00 H new ATOM 0 HG13 ILE A 50 0.039 -7.362 5.054 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.723 -5.241 2.020 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.043 -6.667 1.004 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.577 -6.413 1.696 1.00 0.00 H new ATOM 0 HD11 ILE A 50 0.363 -5.091 5.902 1.00 0.00 H new ATOM 0 HD12 ILE A 50 1.909 -5.777 5.348 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.049 -4.591 4.338 1.00 0.00 H new ATOM 781 N ALA A 51 2.623 -9.284 1.810 1.00 0.00 N ATOM 782 CA ALA A 51 3.441 -9.771 0.707 1.00 0.00 C ATOM 783 C ALA A 51 3.019 -11.176 0.290 1.00 0.00 C ATOM 784 O ALA A 51 3.263 -11.599 -0.841 1.00 0.00 O ATOM 785 CB ALA A 51 4.913 -9.752 1.091 1.00 0.00 C ATOM 0 H ALA A 51 3.139 -9.111 2.673 1.00 0.00 H new ATOM 0 HA ALA A 51 3.291 -9.107 -0.144 1.00 0.00 H new ATOM 0 HB1 ALA A 51 5.511 -10.119 0.257 1.00 0.00 H new ATOM 0 HB2 ALA A 51 5.213 -8.732 1.332 1.00 0.00 H new ATOM 0 HB3 ALA A 51 5.071 -10.392 1.959 1.00 0.00 H new ATOM 791 N HIS A 52 2.387 -11.897 1.211 1.00 0.00 N ATOM 792 CA HIS A 52 1.931 -13.255 0.939 1.00 0.00 C ATOM 793 C HIS A 52 0.621 -13.243 0.157 1.00 0.00 C ATOM 794 O HIS A 52 0.418 -14.056 -0.744 1.00 0.00 O ATOM 795 CB HIS A 52 1.752 -14.027 2.246 1.00 0.00 C ATOM 796 CG HIS A 52 1.241 -15.422 2.053 1.00 0.00 C ATOM 797 ND1 HIS A 52 0.111 -15.878 1.463 1.00 0.00 N flip ATOM 798 CD2 HIS A 52 1.918 -16.539 2.495 1.00 0.00 C flip ATOM 799 CE1 HIS A 52 0.127 -17.247 1.557 1.00 0.00 C flip ATOM 800 NE2 HIS A 52 1.228 -17.622 2.183 1.00 0.00 N flip ATOM 0 H HIS A 52 2.179 -11.563 2.152 1.00 0.00 H new ATOM 0 HA HIS A 52 2.689 -13.752 0.334 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.708 -14.068 2.768 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.061 -13.482 2.889 1.00 0.00 H new ATOM 0 HD2 HIS A 52 2.865 -16.530 3.015 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -0.637 -17.911 1.180 1.00 0.00 H new ATOM 0 HE2 HIS A 52 1.499 -18.583 2.390 1.00 0.00 H new ATOM 809 N GLU A 53 -0.264 -12.316 0.510 1.00 0.00 N ATOM 810 CA GLU A 53 -1.555 -12.200 -0.158 1.00 0.00 C ATOM 811 C GLU A 53 -1.400 -11.561 -1.535 1.00 0.00 C ATOM 812 O GLU A 53 -2.101 -11.921 -2.481 1.00 0.00 O ATOM 813 CB GLU A 53 -2.522 -11.374 0.693 1.00 0.00 C ATOM 814 CG GLU A 53 -2.395 -9.875 0.477 1.00 0.00 C ATOM 815 CD GLU A 53 -3.515 -9.094 1.135 1.00 0.00 C ATOM 816 OE1 GLU A 53 -3.702 -9.244 2.361 1.00 0.00 O ATOM 817 OE2 GLU A 53 -4.206 -8.333 0.426 1.00 0.00 O ATOM 0 H GLU A 53 -0.111 -11.635 1.254 1.00 0.00 H new ATOM 0 HA GLU A 53 -1.960 -13.204 -0.286 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.544 -11.680 0.467 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -2.348 -11.597 1.746 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -1.438 -9.534 0.873 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.390 -9.665 -0.593 1.00 0.00 H new ATOM 824 N VAL A 54 -0.476 -10.611 -1.640 1.00 0.00 N ATOM 825 CA VAL A 54 -0.227 -9.922 -2.901 1.00 0.00 C ATOM 826 C VAL A 54 0.611 -10.781 -3.840 1.00 0.00 C ATOM 827 O VAL A 54 0.526 -10.649 -5.061 1.00 0.00 O ATOM 828 CB VAL A 54 0.491 -8.578 -2.674 1.00 0.00 C ATOM 829 CG1 VAL A 54 0.402 -7.708 -3.918 1.00 0.00 C ATOM 830 CG2 VAL A 54 -0.093 -7.859 -1.467 1.00 0.00 C ATOM 0 H VAL A 54 0.113 -10.301 -0.867 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.199 -9.734 -3.356 1.00 0.00 H new ATOM 0 HB VAL A 54 1.544 -8.778 -2.475 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.915 -6.763 -3.739 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.872 -8.222 -4.756 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -0.645 -7.514 -4.152 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.426 -6.912 -1.322 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.153 -7.670 -1.634 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.029 -8.480 -0.579 1.00 0.00 H new ATOM 840 N GLY A 55 1.420 -11.664 -3.263 1.00 0.00 N ATOM 841 CA GLY A 55 2.262 -12.533 -4.064 1.00 0.00 C ATOM 842 C GLY A 55 3.490 -11.821 -4.596 1.00 0.00 C ATOM 843 O GLY A 55 3.907 -12.051 -5.732 1.00 0.00 O ATOM 0 H GLY A 55 1.507 -11.793 -2.255 1.00 0.00 H new ATOM 0 HA2 GLY A 55 2.573 -13.387 -3.463 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.683 -12.925 -4.900 1.00 0.00 H new ATOM 847 N LEU A 56 4.072 -10.954 -3.774 1.00 0.00 N ATOM 848 CA LEU A 56 5.259 -10.204 -4.169 1.00 0.00 C ATOM 849 C LEU A 56 6.388 -10.404 -3.163 1.00 0.00 C ATOM 850 O LEU A 56 6.149 -10.542 -1.963 1.00 0.00 O ATOM 851 CB LEU A 56 4.929 -8.716 -4.293 1.00 0.00 C ATOM 852 CG LEU A 56 5.823 -7.906 -5.233 1.00 0.00 C ATOM 853 CD1 LEU A 56 5.751 -8.460 -6.647 1.00 0.00 C ATOM 854 CD2 LEU A 56 5.427 -6.437 -5.212 1.00 0.00 C ATOM 0 H LEU A 56 3.741 -10.753 -2.830 1.00 0.00 H new ATOM 0 HA LEU A 56 5.589 -10.578 -5.138 1.00 0.00 H new ATOM 0 HB2 LEU A 56 3.898 -8.620 -4.633 1.00 0.00 H new ATOM 0 HB3 LEU A 56 4.980 -8.269 -3.300 1.00 0.00 H new ATOM 0 HG LEU A 56 6.853 -7.988 -4.885 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.393 -7.871 -7.302 1.00 0.00 H new ATOM 0 HD12 LEU A 56 6.085 -9.498 -6.649 1.00 0.00 H new ATOM 0 HD13 LEU A 56 4.723 -8.409 -7.006 1.00 0.00 H new ATOM 0 HD21 LEU A 56 6.074 -5.876 -5.887 1.00 0.00 H new ATOM 0 HD22 LEU A 56 4.391 -6.335 -5.534 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.532 -6.046 -4.200 1.00 0.00 H new ATOM 866 N LYS A 57 7.621 -10.417 -3.660 1.00 0.00 N ATOM 867 CA LYS A 57 8.789 -10.596 -2.806 1.00 0.00 C ATOM 868 C LYS A 57 8.631 -9.825 -1.499 1.00 0.00 C ATOM 869 O LYS A 57 8.540 -8.597 -1.498 1.00 0.00 O ATOM 870 CB LYS A 57 10.054 -10.135 -3.533 1.00 0.00 C ATOM 871 CG LYS A 57 10.711 -11.224 -4.362 1.00 0.00 C ATOM 872 CD LYS A 57 11.746 -11.991 -3.556 1.00 0.00 C ATOM 873 CE LYS A 57 13.122 -11.353 -3.665 1.00 0.00 C ATOM 874 NZ LYS A 57 13.345 -10.332 -2.604 1.00 0.00 N ATOM 0 H LYS A 57 7.837 -10.306 -4.651 1.00 0.00 H new ATOM 0 HA LYS A 57 8.878 -11.657 -2.573 1.00 0.00 H new ATOM 0 HB2 LYS A 57 9.804 -9.296 -4.183 1.00 0.00 H new ATOM 0 HB3 LYS A 57 10.771 -9.767 -2.799 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.950 -11.913 -4.728 1.00 0.00 H new ATOM 0 HG3 LYS A 57 11.186 -10.780 -5.237 1.00 0.00 H new ATOM 0 HD2 LYS A 57 11.442 -12.025 -2.510 1.00 0.00 H new ATOM 0 HD3 LYS A 57 11.793 -13.021 -3.908 1.00 0.00 H new ATOM 0 HE2 LYS A 57 13.887 -12.126 -3.592 1.00 0.00 H new ATOM 0 HE3 LYS A 57 13.230 -10.888 -4.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 14.339 -10.360 -2.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 13.125 -9.387 -2.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 12.727 -10.534 -1.792 1.00 0.00 H new ATOM 888 N LYS A 58 8.600 -10.552 -0.388 1.00 0.00 N ATOM 889 CA LYS A 58 8.456 -9.937 0.926 1.00 0.00 C ATOM 890 C LYS A 58 9.326 -8.690 1.042 1.00 0.00 C ATOM 891 O LYS A 58 8.870 -7.644 1.505 1.00 0.00 O ATOM 892 CB LYS A 58 8.830 -10.936 2.024 1.00 0.00 C ATOM 893 CG LYS A 58 8.076 -10.722 3.325 1.00 0.00 C ATOM 894 CD LYS A 58 8.680 -9.590 4.139 1.00 0.00 C ATOM 895 CE LYS A 58 8.484 -9.810 5.631 1.00 0.00 C ATOM 896 NZ LYS A 58 9.231 -8.810 6.442 1.00 0.00 N ATOM 0 H LYS A 58 8.673 -11.569 -0.371 1.00 0.00 H new ATOM 0 HA LYS A 58 7.413 -9.644 1.049 1.00 0.00 H new ATOM 0 HB2 LYS A 58 8.637 -11.947 1.665 1.00 0.00 H new ATOM 0 HB3 LYS A 58 9.900 -10.865 2.218 1.00 0.00 H new ATOM 0 HG2 LYS A 58 7.031 -10.499 3.109 1.00 0.00 H new ATOM 0 HG3 LYS A 58 8.091 -11.641 3.911 1.00 0.00 H new ATOM 0 HD2 LYS A 58 9.745 -9.510 3.919 1.00 0.00 H new ATOM 0 HD3 LYS A 58 8.222 -8.645 3.846 1.00 0.00 H new ATOM 0 HE2 LYS A 58 7.422 -9.751 5.870 1.00 0.00 H new ATOM 0 HE3 LYS A 58 8.816 -10.814 5.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 9.801 -9.301 7.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 9.857 -8.257 5.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 8.558 -8.172 6.912 1.00 0.00 H new ATOM 910 N ARG A 59 10.580 -8.807 0.616 1.00 0.00 N ATOM 911 CA ARG A 59 11.513 -7.689 0.672 1.00 0.00 C ATOM 912 C ARG A 59 10.957 -6.479 -0.072 1.00 0.00 C ATOM 913 O ARG A 59 10.807 -5.399 0.501 1.00 0.00 O ATOM 914 CB ARG A 59 12.862 -8.092 0.074 1.00 0.00 C ATOM 915 CG ARG A 59 13.972 -7.088 0.341 1.00 0.00 C ATOM 916 CD ARG A 59 14.359 -7.064 1.811 1.00 0.00 C ATOM 917 NE ARG A 59 15.558 -6.265 2.048 1.00 0.00 N ATOM 918 CZ ARG A 59 16.793 -6.726 1.882 1.00 0.00 C ATOM 919 NH1 ARG A 59 16.990 -7.974 1.480 1.00 0.00 N ATOM 920 NH2 ARG A 59 17.834 -5.938 2.118 1.00 0.00 N ATOM 0 H ARG A 59 10.973 -9.665 0.228 1.00 0.00 H new ATOM 0 HA ARG A 59 11.653 -7.418 1.718 1.00 0.00 H new ATOM 0 HB2 ARG A 59 13.155 -9.061 0.479 1.00 0.00 H new ATOM 0 HB3 ARG A 59 12.749 -8.218 -1.003 1.00 0.00 H new ATOM 0 HG2 ARG A 59 14.844 -7.340 -0.262 1.00 0.00 H new ATOM 0 HG3 ARG A 59 13.647 -6.094 0.033 1.00 0.00 H new ATOM 0 HD2 ARG A 59 13.533 -6.661 2.397 1.00 0.00 H new ATOM 0 HD3 ARG A 59 14.528 -8.083 2.158 1.00 0.00 H new ATOM 0 HE ARG A 59 15.441 -5.300 2.358 1.00 0.00 H new ATOM 0 HH11 ARG A 59 16.192 -8.583 1.297 1.00 0.00 H new ATOM 0 HH12 ARG A 59 17.939 -8.325 1.353 1.00 0.00 H new ATOM 0 HH21 ARG A 59 17.687 -4.977 2.427 1.00 0.00 H new ATOM 0 HH22 ARG A 59 18.782 -6.293 1.990 1.00 0.00 H new ATOM 934 N VAL A 60 10.652 -6.666 -1.353 1.00 0.00 N ATOM 935 CA VAL A 60 10.111 -5.591 -2.175 1.00 0.00 C ATOM 936 C VAL A 60 8.909 -4.937 -1.504 1.00 0.00 C ATOM 937 O VAL A 60 8.733 -3.720 -1.569 1.00 0.00 O ATOM 938 CB VAL A 60 9.693 -6.104 -3.566 1.00 0.00 C ATOM 939 CG1 VAL A 60 9.052 -4.988 -4.377 1.00 0.00 C ATOM 940 CG2 VAL A 60 10.891 -6.687 -4.300 1.00 0.00 C ATOM 0 H VAL A 60 10.771 -7.553 -1.843 1.00 0.00 H new ATOM 0 HA VAL A 60 10.904 -4.852 -2.292 1.00 0.00 H new ATOM 0 HB VAL A 60 8.955 -6.895 -3.436 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.763 -5.370 -5.356 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.168 -4.621 -3.856 1.00 0.00 H new ATOM 0 HG13 VAL A 60 9.765 -4.173 -4.501 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.578 -7.045 -5.281 1.00 0.00 H new ATOM 0 HG22 VAL A 60 11.653 -5.917 -4.421 1.00 0.00 H new ATOM 0 HG23 VAL A 60 11.301 -7.517 -3.725 1.00 0.00 H new ATOM 950 N VAL A 61 8.082 -5.753 -0.859 1.00 0.00 N ATOM 951 CA VAL A 61 6.895 -5.255 -0.174 1.00 0.00 C ATOM 952 C VAL A 61 7.269 -4.525 1.112 1.00 0.00 C ATOM 953 O VAL A 61 6.627 -3.546 1.490 1.00 0.00 O ATOM 954 CB VAL A 61 5.919 -6.398 0.163 1.00 0.00 C ATOM 955 CG1 VAL A 61 4.735 -5.872 0.959 1.00 0.00 C ATOM 956 CG2 VAL A 61 5.452 -7.090 -1.108 1.00 0.00 C ATOM 0 H VAL A 61 8.212 -6.763 -0.796 1.00 0.00 H new ATOM 0 HA VAL A 61 6.405 -4.559 -0.855 1.00 0.00 H new ATOM 0 HB VAL A 61 6.442 -7.130 0.778 1.00 0.00 H new ATOM 0 HG11 VAL A 61 4.056 -6.694 1.188 1.00 0.00 H new ATOM 0 HG12 VAL A 61 5.090 -5.426 1.888 1.00 0.00 H new ATOM 0 HG13 VAL A 61 4.208 -5.119 0.373 1.00 0.00 H new ATOM 0 HG21 VAL A 61 4.763 -7.895 -0.852 1.00 0.00 H new ATOM 0 HG22 VAL A 61 4.945 -6.369 -1.750 1.00 0.00 H new ATOM 0 HG23 VAL A 61 6.312 -7.503 -1.635 1.00 0.00 H new ATOM 966 N GLN A 62 8.312 -5.009 1.778 1.00 0.00 N ATOM 967 CA GLN A 62 8.771 -4.402 3.022 1.00 0.00 C ATOM 968 C GLN A 62 9.397 -3.036 2.763 1.00 0.00 C ATOM 969 O GLN A 62 9.119 -2.070 3.474 1.00 0.00 O ATOM 970 CB GLN A 62 9.782 -5.316 3.717 1.00 0.00 C ATOM 971 CG GLN A 62 10.776 -4.569 4.593 1.00 0.00 C ATOM 972 CD GLN A 62 11.846 -5.477 5.166 1.00 0.00 C ATOM 973 OE1 GLN A 62 11.435 -6.638 5.661 1.00 0.00 O flip ATOM 974 NE2 GLN A 62 13.030 -5.138 5.164 1.00 0.00 N flip ATOM 0 H GLN A 62 8.855 -5.819 1.478 1.00 0.00 H new ATOM 0 HA GLN A 62 7.906 -4.267 3.672 1.00 0.00 H new ATOM 0 HB2 GLN A 62 9.244 -6.040 4.329 1.00 0.00 H new ATOM 0 HB3 GLN A 62 10.329 -5.880 2.961 1.00 0.00 H new ATOM 0 HG2 GLN A 62 11.249 -3.780 4.008 1.00 0.00 H new ATOM 0 HG3 GLN A 62 10.242 -4.083 5.409 1.00 0.00 H new ATOM 0 HE21 GLN A 62 13.302 -4.236 4.773 1.00 0.00 H new ATOM 0 HE22 GLN A 62 13.739 -5.759 5.553 1.00 0.00 H new ATOM 983 N VAL A 63 10.242 -2.962 1.740 1.00 0.00 N ATOM 984 CA VAL A 63 10.907 -1.714 1.387 1.00 0.00 C ATOM 985 C VAL A 63 9.935 -0.741 0.728 1.00 0.00 C ATOM 986 O VAL A 63 9.921 0.448 1.045 1.00 0.00 O ATOM 987 CB VAL A 63 12.094 -1.959 0.436 1.00 0.00 C ATOM 988 CG1 VAL A 63 12.735 -0.641 0.030 1.00 0.00 C ATOM 989 CG2 VAL A 63 13.116 -2.880 1.087 1.00 0.00 C ATOM 0 H VAL A 63 10.482 -3.752 1.141 1.00 0.00 H new ATOM 0 HA VAL A 63 11.279 -1.280 2.315 1.00 0.00 H new ATOM 0 HB VAL A 63 11.721 -2.446 -0.465 1.00 0.00 H new ATOM 0 HG11 VAL A 63 13.571 -0.835 -0.642 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.998 -0.019 -0.478 1.00 0.00 H new ATOM 0 HG13 VAL A 63 13.096 -0.123 0.919 1.00 0.00 H new ATOM 0 HG21 VAL A 63 13.948 -3.043 0.402 1.00 0.00 H new ATOM 0 HG22 VAL A 63 13.486 -2.422 2.005 1.00 0.00 H new ATOM 0 HG23 VAL A 63 12.647 -3.836 1.322 1.00 0.00 H new ATOM 999 N TRP A 64 9.125 -1.255 -0.190 1.00 0.00 N ATOM 1000 CA TRP A 64 8.148 -0.431 -0.894 1.00 0.00 C ATOM 1001 C TRP A 64 7.418 0.494 0.073 1.00 0.00 C ATOM 1002 O TRP A 64 7.149 1.653 -0.245 1.00 0.00 O ATOM 1003 CB TRP A 64 7.141 -1.316 -1.631 1.00 0.00 C ATOM 1004 CG TRP A 64 6.119 -0.537 -2.402 1.00 0.00 C ATOM 1005 CD1 TRP A 64 6.182 -0.180 -3.719 1.00 0.00 C ATOM 1006 CD2 TRP A 64 4.882 -0.017 -1.903 1.00 0.00 C ATOM 1007 NE1 TRP A 64 5.059 0.530 -4.068 1.00 0.00 N ATOM 1008 CE2 TRP A 64 4.245 0.643 -2.972 1.00 0.00 C ATOM 1009 CE3 TRP A 64 4.249 -0.047 -0.657 1.00 0.00 C ATOM 1010 CZ2 TRP A 64 3.009 1.267 -2.831 1.00 0.00 C ATOM 1011 CZ3 TRP A 64 3.022 0.573 -0.519 1.00 0.00 C ATOM 1012 CH2 TRP A 64 2.412 1.223 -1.600 1.00 0.00 C ATOM 0 H TRP A 64 9.125 -2.237 -0.465 1.00 0.00 H new ATOM 0 HA TRP A 64 8.682 0.182 -1.620 1.00 0.00 H new ATOM 0 HB2 TRP A 64 7.678 -1.974 -2.315 1.00 0.00 H new ATOM 0 HB3 TRP A 64 6.632 -1.954 -0.909 1.00 0.00 H new ATOM 0 HD1 TRP A 64 6.995 -0.421 -4.388 1.00 0.00 H new ATOM 0 HE1 TRP A 64 4.863 0.911 -4.993 1.00 0.00 H new ATOM 0 HE3 TRP A 64 4.711 -0.546 0.182 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 2.538 1.768 -3.663 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 2.524 0.556 0.439 1.00 0.00 H new ATOM 0 HH2 TRP A 64 1.453 1.698 -1.459 1.00 0.00 H new ATOM 1023 N PHE A 65 7.101 -0.024 1.255 1.00 0.00 N ATOM 1024 CA PHE A 65 6.401 0.757 2.268 1.00 0.00 C ATOM 1025 C PHE A 65 7.272 1.906 2.768 1.00 0.00 C ATOM 1026 O PHE A 65 6.798 3.029 2.938 1.00 0.00 O ATOM 1027 CB PHE A 65 5.995 -0.137 3.442 1.00 0.00 C ATOM 1028 CG PHE A 65 4.631 -0.746 3.288 1.00 0.00 C ATOM 1029 CD1 PHE A 65 4.372 -1.647 2.267 1.00 0.00 C ATOM 1030 CD2 PHE A 65 3.609 -0.419 4.163 1.00 0.00 C ATOM 1031 CE1 PHE A 65 3.117 -2.208 2.122 1.00 0.00 C ATOM 1032 CE2 PHE A 65 2.352 -0.978 4.024 1.00 0.00 C ATOM 1033 CZ PHE A 65 2.107 -1.875 3.003 1.00 0.00 C ATOM 0 H PHE A 65 7.318 -0.981 1.535 1.00 0.00 H new ATOM 0 HA PHE A 65 5.504 1.176 1.811 1.00 0.00 H new ATOM 0 HB2 PHE A 65 6.730 -0.934 3.552 1.00 0.00 H new ATOM 0 HB3 PHE A 65 6.021 0.449 4.361 1.00 0.00 H new ATOM 0 HD1 PHE A 65 5.159 -1.914 1.577 1.00 0.00 H new ATOM 0 HD2 PHE A 65 3.796 0.281 4.964 1.00 0.00 H new ATOM 0 HE1 PHE A 65 2.926 -2.906 1.320 1.00 0.00 H new ATOM 0 HE2 PHE A 65 1.563 -0.714 4.713 1.00 0.00 H new ATOM 0 HZ PHE A 65 1.127 -2.315 2.894 1.00 0.00 H new ATOM 1043 N GLN A 66 8.548 1.615 3.000 1.00 0.00 N ATOM 1044 CA GLN A 66 9.486 2.624 3.481 1.00 0.00 C ATOM 1045 C GLN A 66 9.591 3.783 2.496 1.00 0.00 C ATOM 1046 O GLN A 66 9.562 4.948 2.888 1.00 0.00 O ATOM 1047 CB GLN A 66 10.865 2.002 3.705 1.00 0.00 C ATOM 1048 CG GLN A 66 11.069 1.463 5.111 1.00 0.00 C ATOM 1049 CD GLN A 66 12.378 0.716 5.266 1.00 0.00 C ATOM 1050 OE1 GLN A 66 13.389 1.288 5.676 1.00 0.00 O ATOM 1051 NE2 GLN A 66 12.369 -0.571 4.939 1.00 0.00 N ATOM 0 H GLN A 66 8.956 0.690 2.863 1.00 0.00 H new ATOM 0 HA GLN A 66 9.111 3.010 4.429 1.00 0.00 H new ATOM 0 HB2 GLN A 66 11.009 1.192 2.990 1.00 0.00 H new ATOM 0 HB3 GLN A 66 11.630 2.750 3.497 1.00 0.00 H new ATOM 0 HG2 GLN A 66 11.041 2.290 5.820 1.00 0.00 H new ATOM 0 HG3 GLN A 66 10.243 0.798 5.364 1.00 0.00 H new ATOM 0 HE21 GLN A 66 11.510 -1.006 4.603 1.00 0.00 H new ATOM 0 HE22 GLN A 66 13.222 -1.125 5.023 1.00 0.00 H new ATOM 1060 N ASN A 67 9.713 3.454 1.213 1.00 0.00 N ATOM 1061 CA ASN A 67 9.824 4.469 0.172 1.00 0.00 C ATOM 1062 C ASN A 67 8.618 5.402 0.191 1.00 0.00 C ATOM 1063 O ASN A 67 8.757 6.619 0.061 1.00 0.00 O ATOM 1064 CB ASN A 67 9.949 3.807 -1.202 1.00 0.00 C ATOM 1065 CG ASN A 67 11.338 3.252 -1.453 1.00 0.00 C ATOM 1066 OD1 ASN A 67 12.335 3.961 -1.317 1.00 0.00 O ATOM 1067 ND2 ASN A 67 11.408 1.979 -1.822 1.00 0.00 N ATOM 0 H ASN A 67 9.737 2.494 0.870 1.00 0.00 H new ATOM 0 HA ASN A 67 10.720 5.059 0.368 1.00 0.00 H new ATOM 0 HB2 ASN A 67 9.219 3.001 -1.282 1.00 0.00 H new ATOM 0 HB3 ASN A 67 9.706 4.535 -1.976 1.00 0.00 H new ATOM 0 HD21 ASN A 67 12.315 1.550 -2.006 1.00 0.00 H new ATOM 0 HD22 ASN A 67 10.555 1.429 -1.922 1.00 0.00 H new ATOM 1074 N THR A 68 7.431 4.825 0.356 1.00 0.00 N ATOM 1075 CA THR A 68 6.200 5.604 0.392 1.00 0.00 C ATOM 1076 C THR A 68 6.190 6.561 1.578 1.00 0.00 C ATOM 1077 O THR A 68 5.978 7.763 1.417 1.00 0.00 O ATOM 1078 CB THR A 68 4.961 4.693 0.472 1.00 0.00 C ATOM 1079 OG1 THR A 68 5.109 3.585 -0.423 1.00 0.00 O ATOM 1080 CG2 THR A 68 3.698 5.466 0.124 1.00 0.00 C ATOM 0 H THR A 68 7.297 3.820 0.467 1.00 0.00 H new ATOM 0 HA THR A 68 6.161 6.177 -0.534 1.00 0.00 H new ATOM 0 HB THR A 68 4.873 4.325 1.494 1.00 0.00 H new ATOM 0 HG1 THR A 68 5.786 2.970 -0.072 1.00 0.00 H new ATOM 0 HG21 THR A 68 2.836 4.802 0.187 1.00 0.00 H new ATOM 0 HG22 THR A 68 3.572 6.292 0.824 1.00 0.00 H new ATOM 0 HG23 THR A 68 3.780 5.859 -0.889 1.00 0.00 H new ATOM 1088 N ARG A 69 6.422 6.021 2.770 1.00 0.00 N ATOM 1089 CA ARG A 69 6.439 6.828 3.985 1.00 0.00 C ATOM 1090 C ARG A 69 7.437 7.976 3.861 1.00 0.00 C ATOM 1091 O ARG A 69 7.107 9.130 4.129 1.00 0.00 O ATOM 1092 CB ARG A 69 6.790 5.961 5.194 1.00 0.00 C ATOM 1093 CG ARG A 69 5.578 5.353 5.881 1.00 0.00 C ATOM 1094 CD ARG A 69 5.819 5.162 7.370 1.00 0.00 C ATOM 1095 NE ARG A 69 4.584 5.272 8.143 1.00 0.00 N ATOM 1096 CZ ARG A 69 4.058 6.430 8.526 1.00 0.00 C ATOM 1097 NH1 ARG A 69 4.656 7.571 8.209 1.00 0.00 N ATOM 1098 NH2 ARG A 69 2.932 6.449 9.227 1.00 0.00 N ATOM 0 H ARG A 69 6.601 5.028 2.921 1.00 0.00 H new ATOM 0 HA ARG A 69 5.443 7.249 4.126 1.00 0.00 H new ATOM 0 HB2 ARG A 69 7.456 5.159 4.874 1.00 0.00 H new ATOM 0 HB3 ARG A 69 7.341 6.564 5.915 1.00 0.00 H new ATOM 0 HG2 ARG A 69 4.712 5.998 5.731 1.00 0.00 H new ATOM 0 HG3 ARG A 69 5.343 4.392 5.423 1.00 0.00 H new ATOM 0 HD2 ARG A 69 6.268 4.184 7.542 1.00 0.00 H new ATOM 0 HD3 ARG A 69 6.533 5.907 7.720 1.00 0.00 H new ATOM 0 HE ARG A 69 4.099 4.413 8.403 1.00 0.00 H new ATOM 0 HH11 ARG A 69 5.522 7.560 7.670 1.00 0.00 H new ATOM 0 HH12 ARG A 69 4.250 8.459 8.504 1.00 0.00 H new ATOM 0 HH21 ARG A 69 2.469 5.574 9.472 1.00 0.00 H new ATOM 0 HH22 ARG A 69 2.529 7.339 9.521 1.00 0.00 H new