USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 312 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 Single : A 22 THR OG1 : rot -161:sc= 0.37 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 THR OG1 : rot 78:sc= 0.404 USER MOD Single : A 35 MET CE :methyl -168:sc= -0.0312 (180deg=-0.26) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -0.448! C(o=-0.45!,f=-4.5!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot -67:sc= 0.353 USER MOD Single : A 46 HIS : no HE2:sc= -5.96! C(o=-6!,f=-9.2!) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.503 USER MOD Single : A 52 GLN : amide:sc= -0.0761 X(o=-0.076,f=-0.016) USER MOD Single : A 55 CYS SG : rot 77:sc= -1.62! USER MOD Single : A 58 HIS : no HE2:sc= -0.0466 X(o=-0.047,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 272 N THR A 22 -3.342 -9.293 -4.059 1.00 0.00 N ATOM 273 CA THR A 22 -3.454 -9.681 -5.459 1.00 0.00 C ATOM 274 C THR A 22 -2.796 -8.651 -6.369 1.00 0.00 C ATOM 275 O THR A 22 -2.827 -7.453 -6.089 1.00 0.00 O ATOM 276 CB THR A 22 -4.926 -9.854 -5.878 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.625 -8.612 -5.739 1.00 0.00 O ATOM 278 CG2 THR A 22 -5.607 -10.922 -5.035 1.00 0.00 C ATOM 0 HA THR A 22 -2.940 -10.636 -5.564 1.00 0.00 H new ATOM 0 HB THR A 22 -4.949 -10.168 -6.922 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.590 -8.781 -5.709 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.645 -11.026 -5.349 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.091 -11.873 -5.166 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.573 -10.633 -3.985 1.00 0.00 H new ATOM 286 N GLU A 23 -2.203 -9.124 -7.460 1.00 0.00 N ATOM 287 CA GLU A 23 -1.537 -8.242 -8.411 1.00 0.00 C ATOM 288 C GLU A 23 -2.304 -6.931 -8.565 1.00 0.00 C ATOM 289 O GLU A 23 -1.711 -5.853 -8.583 1.00 0.00 O ATOM 290 CB GLU A 23 -1.403 -8.930 -9.772 1.00 0.00 C ATOM 291 CG GLU A 23 -0.784 -8.046 -10.842 1.00 0.00 C ATOM 292 CD GLU A 23 0.681 -7.755 -10.582 1.00 0.00 C ATOM 293 OE1 GLU A 23 1.432 -8.707 -10.283 1.00 0.00 O ATOM 294 OE2 GLU A 23 1.077 -6.574 -10.679 1.00 0.00 O ATOM 0 H GLU A 23 -2.170 -10.113 -7.707 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.542 -8.019 -8.026 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.795 -9.828 -9.658 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.389 -9.253 -10.105 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.888 -8.530 -11.813 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.334 -7.106 -10.894 1.00 0.00 H new ATOM 301 N GLN A 24 -3.624 -7.034 -8.677 1.00 0.00 N ATOM 302 CA GLN A 24 -4.471 -5.857 -8.831 1.00 0.00 C ATOM 303 C GLN A 24 -4.493 -5.031 -7.550 1.00 0.00 C ATOM 304 O GLN A 24 -3.967 -3.919 -7.509 1.00 0.00 O ATOM 305 CB GLN A 24 -5.894 -6.273 -9.208 1.00 0.00 C ATOM 306 CG GLN A 24 -6.730 -5.137 -9.775 1.00 0.00 C ATOM 307 CD GLN A 24 -8.107 -5.591 -10.218 1.00 0.00 C ATOM 308 OE1 GLN A 24 -9.082 -5.470 -9.476 1.00 0.00 O ATOM 309 NE2 GLN A 24 -8.194 -6.116 -11.435 1.00 0.00 N ATOM 0 H GLN A 24 -4.130 -7.920 -8.664 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.055 -5.243 -9.630 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.846 -7.078 -9.941 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.392 -6.674 -8.325 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.834 -4.356 -9.022 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.207 -4.694 -10.623 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.360 -6.197 -12.016 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.095 -6.438 -11.788 1.00 0.00 H new ATOM 318 N GLU A 25 -5.105 -5.582 -6.506 1.00 0.00 N ATOM 319 CA GLU A 25 -5.195 -4.894 -5.224 1.00 0.00 C ATOM 320 C GLU A 25 -3.903 -4.142 -4.917 1.00 0.00 C ATOM 321 O GLU A 25 -3.923 -2.950 -4.608 1.00 0.00 O ATOM 322 CB GLU A 25 -5.495 -5.892 -4.104 1.00 0.00 C ATOM 323 CG GLU A 25 -6.974 -6.194 -3.937 1.00 0.00 C ATOM 324 CD GLU A 25 -7.685 -6.381 -5.263 1.00 0.00 C ATOM 325 OE1 GLU A 25 -7.826 -5.387 -6.006 1.00 0.00 O ATOM 326 OE2 GLU A 25 -8.100 -7.521 -5.558 1.00 0.00 O ATOM 0 H GLU A 25 -5.545 -6.502 -6.523 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.009 -4.172 -5.286 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.964 -6.822 -4.306 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.105 -5.499 -3.165 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.091 -7.096 -3.336 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -7.447 -5.381 -3.387 1.00 0.00 H new ATOM 333 N THR A 26 -2.780 -4.847 -5.005 1.00 0.00 N ATOM 334 CA THR A 26 -1.478 -4.249 -4.736 1.00 0.00 C ATOM 335 C THR A 26 -1.325 -2.916 -5.461 1.00 0.00 C ATOM 336 O THR A 26 -0.981 -1.902 -4.852 1.00 0.00 O ATOM 337 CB THR A 26 -0.331 -5.185 -5.158 1.00 0.00 C ATOM 338 OG1 THR A 26 -0.478 -6.459 -4.521 1.00 0.00 O ATOM 339 CG2 THR A 26 1.019 -4.584 -4.797 1.00 0.00 C ATOM 0 H THR A 26 -2.746 -5.834 -5.261 1.00 0.00 H new ATOM 0 HA THR A 26 -1.423 -4.083 -3.660 1.00 0.00 H new ATOM 0 HB THR A 26 -0.376 -5.313 -6.239 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.168 -6.979 -4.984 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.814 -5.263 -5.105 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.140 -3.629 -5.308 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.072 -4.429 -3.719 1.00 0.00 H new ATOM 347 N LEU A 27 -1.584 -2.925 -6.764 1.00 0.00 N ATOM 348 CA LEU A 27 -1.476 -1.715 -7.573 1.00 0.00 C ATOM 349 C LEU A 27 -2.341 -0.597 -7.000 1.00 0.00 C ATOM 350 O LEU A 27 -1.850 0.494 -6.707 1.00 0.00 O ATOM 351 CB LEU A 27 -1.888 -2.006 -9.017 1.00 0.00 C ATOM 352 CG LEU A 27 -0.777 -2.493 -9.947 1.00 0.00 C ATOM 353 CD1 LEU A 27 -1.366 -3.220 -11.146 1.00 0.00 C ATOM 354 CD2 LEU A 27 0.088 -1.326 -10.401 1.00 0.00 C ATOM 0 H LEU A 27 -1.870 -3.755 -7.283 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.436 -1.388 -7.557 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.678 -2.757 -9.004 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.317 -1.098 -9.441 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.148 -3.193 -9.396 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.561 -3.560 -11.797 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.942 -4.079 -10.803 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.018 -2.543 -11.698 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.874 -1.691 -11.062 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.528 -0.602 -10.935 1.00 0.00 H new ATOM 0 HD23 LEU A 27 0.539 -0.847 -9.532 1.00 0.00 H new ATOM 366 N LEU A 28 -3.630 -0.877 -6.839 1.00 0.00 N ATOM 367 CA LEU A 28 -4.564 0.104 -6.299 1.00 0.00 C ATOM 368 C LEU A 28 -4.030 0.709 -5.004 1.00 0.00 C ATOM 369 O LEU A 28 -3.823 1.919 -4.910 1.00 0.00 O ATOM 370 CB LEU A 28 -5.927 -0.544 -6.048 1.00 0.00 C ATOM 371 CG LEU A 28 -6.836 -0.688 -7.269 1.00 0.00 C ATOM 372 CD1 LEU A 28 -7.940 -1.698 -6.996 1.00 0.00 C ATOM 373 CD2 LEU A 28 -7.427 0.659 -7.657 1.00 0.00 C ATOM 0 H LEU A 28 -4.052 -1.775 -7.075 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.678 0.903 -7.032 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.763 -1.534 -5.623 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.453 0.043 -5.295 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.236 -1.052 -8.103 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.577 -1.787 -7.876 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.498 -2.668 -6.768 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.538 -1.364 -6.148 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.071 0.537 -8.528 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.012 1.053 -6.826 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.622 1.354 -7.896 1.00 0.00 H new ATOM 385 N LEU A 29 -3.807 -0.142 -4.008 1.00 0.00 N ATOM 386 CA LEU A 29 -3.294 0.308 -2.719 1.00 0.00 C ATOM 387 C LEU A 29 -2.241 1.396 -2.900 1.00 0.00 C ATOM 388 O LEU A 29 -2.439 2.541 -2.490 1.00 0.00 O ATOM 389 CB LEU A 29 -2.698 -0.870 -1.946 1.00 0.00 C ATOM 390 CG LEU A 29 -1.908 -0.516 -0.685 1.00 0.00 C ATOM 391 CD1 LEU A 29 -0.481 -0.129 -1.040 1.00 0.00 C ATOM 392 CD2 LEU A 29 -2.595 0.610 0.074 1.00 0.00 C ATOM 0 H LEU A 29 -3.973 -1.147 -4.069 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.126 0.725 -2.151 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.509 -1.542 -1.665 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.042 -1.425 -2.617 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.874 -1.395 -0.041 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.066 0.120 -0.130 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.009 -0.964 -1.541 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.493 0.736 -1.704 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.020 0.850 0.968 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.659 1.492 -0.563 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.599 0.296 0.361 1.00 0.00 H new ATOM 404 N LEU A 30 -1.124 1.033 -3.520 1.00 0.00 N ATOM 405 CA LEU A 30 -0.040 1.980 -3.759 1.00 0.00 C ATOM 406 C LEU A 30 -0.557 3.238 -4.450 1.00 0.00 C ATOM 407 O LEU A 30 -0.307 4.354 -3.996 1.00 0.00 O ATOM 408 CB LEU A 30 1.053 1.330 -4.610 1.00 0.00 C ATOM 409 CG LEU A 30 1.853 0.214 -3.937 1.00 0.00 C ATOM 410 CD1 LEU A 30 2.645 -0.572 -4.970 1.00 0.00 C ATOM 411 CD2 LEU A 30 2.779 0.787 -2.874 1.00 0.00 C ATOM 0 H LEU A 30 -0.945 0.090 -3.866 1.00 0.00 H new ATOM 0 HA LEU A 30 0.380 2.264 -2.794 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.592 0.926 -5.511 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.748 2.107 -4.928 1.00 0.00 H new ATOM 0 HG LEU A 30 1.153 -0.466 -3.451 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.208 -1.362 -4.473 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.960 -1.015 -5.694 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.335 0.096 -5.485 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.340 -0.022 -2.406 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.472 1.490 -3.336 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.189 1.304 -2.118 1.00 0.00 H new ATOM 423 N GLU A 31 -1.282 3.048 -5.548 1.00 0.00 N ATOM 424 CA GLU A 31 -1.836 4.168 -6.300 1.00 0.00 C ATOM 425 C GLU A 31 -2.460 5.197 -5.362 1.00 0.00 C ATOM 426 O GLU A 31 -2.145 6.385 -5.429 1.00 0.00 O ATOM 427 CB GLU A 31 -2.883 3.672 -7.299 1.00 0.00 C ATOM 428 CG GLU A 31 -3.385 4.753 -8.242 1.00 0.00 C ATOM 429 CD GLU A 31 -2.332 5.191 -9.241 1.00 0.00 C ATOM 430 OE1 GLU A 31 -1.885 4.343 -10.041 1.00 0.00 O ATOM 431 OE2 GLU A 31 -1.954 6.381 -9.222 1.00 0.00 O ATOM 0 H GLU A 31 -1.499 2.130 -5.936 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.021 4.645 -6.845 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.456 2.859 -7.886 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.729 3.259 -6.750 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -4.259 4.384 -8.779 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.709 5.616 -7.660 1.00 0.00 H new ATOM 438 N ALA A 32 -3.346 4.732 -4.488 1.00 0.00 N ATOM 439 CA ALA A 32 -4.014 5.611 -3.536 1.00 0.00 C ATOM 440 C ALA A 32 -3.023 6.177 -2.524 1.00 0.00 C ATOM 441 O ALA A 32 -3.066 7.363 -2.195 1.00 0.00 O ATOM 442 CB ALA A 32 -5.131 4.864 -2.822 1.00 0.00 C ATOM 0 H ALA A 32 -3.618 3.751 -4.419 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.445 6.445 -4.089 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.621 5.532 -2.114 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.859 4.513 -3.553 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.714 4.011 -2.287 1.00 0.00 H new ATOM 448 N LEU A 33 -2.132 5.322 -2.033 1.00 0.00 N ATOM 449 CA LEU A 33 -1.130 5.738 -1.057 1.00 0.00 C ATOM 450 C LEU A 33 -0.302 6.903 -1.590 1.00 0.00 C ATOM 451 O LEU A 33 0.422 7.556 -0.839 1.00 0.00 O ATOM 452 CB LEU A 33 -0.214 4.564 -0.706 1.00 0.00 C ATOM 453 CG LEU A 33 -0.704 3.641 0.410 1.00 0.00 C ATOM 454 CD1 LEU A 33 0.168 2.398 0.496 1.00 0.00 C ATOM 455 CD2 LEU A 33 -0.722 4.376 1.742 1.00 0.00 C ATOM 0 H LEU A 33 -2.083 4.337 -2.294 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.649 6.067 -0.157 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.063 3.966 -1.605 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.760 4.962 -0.420 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.722 3.330 0.177 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.196 1.753 1.296 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.128 1.860 -0.451 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.197 2.689 0.705 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -1.073 3.703 2.524 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.285 4.718 1.983 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.390 5.235 1.675 1.00 0.00 H new ATOM 467 N GLU A 34 -0.415 7.157 -2.890 1.00 0.00 N ATOM 468 CA GLU A 34 0.323 8.245 -3.521 1.00 0.00 C ATOM 469 C GLU A 34 -0.495 9.533 -3.516 1.00 0.00 C ATOM 470 O GLU A 34 0.053 10.628 -3.395 1.00 0.00 O ATOM 471 CB GLU A 34 0.697 7.871 -4.957 1.00 0.00 C ATOM 472 CG GLU A 34 1.731 6.762 -5.048 1.00 0.00 C ATOM 473 CD GLU A 34 3.128 7.237 -4.697 1.00 0.00 C ATOM 474 OE1 GLU A 34 3.298 7.825 -3.609 1.00 0.00 O ATOM 475 OE2 GLU A 34 4.050 7.021 -5.511 1.00 0.00 O ATOM 0 H GLU A 34 -1.009 6.625 -3.526 1.00 0.00 H new ATOM 0 HA GLU A 34 1.234 8.412 -2.947 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -0.203 7.562 -5.489 1.00 0.00 H new ATOM 0 HB3 GLU A 34 1.080 8.756 -5.466 1.00 0.00 H new ATOM 0 HG2 GLU A 34 1.448 5.951 -4.378 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.733 6.354 -6.059 1.00 0.00 H new ATOM 482 N MET A 35 -1.810 9.392 -3.648 1.00 0.00 N ATOM 483 CA MET A 35 -2.704 10.544 -3.658 1.00 0.00 C ATOM 484 C MET A 35 -3.260 10.813 -2.263 1.00 0.00 C ATOM 485 O MET A 35 -3.056 11.888 -1.699 1.00 0.00 O ATOM 486 CB MET A 35 -3.853 10.317 -4.642 1.00 0.00 C ATOM 487 CG MET A 35 -3.417 10.332 -6.099 1.00 0.00 C ATOM 488 SD MET A 35 -4.811 10.399 -7.240 1.00 0.00 S ATOM 489 CE MET A 35 -5.643 8.862 -6.848 1.00 0.00 C ATOM 0 H MET A 35 -2.280 8.492 -3.749 1.00 0.00 H new ATOM 0 HA MET A 35 -2.130 11.415 -3.976 1.00 0.00 H new ATOM 0 HB2 MET A 35 -4.325 9.359 -4.422 1.00 0.00 H new ATOM 0 HB3 MET A 35 -4.609 11.087 -4.489 1.00 0.00 H new ATOM 0 HG2 MET A 35 -2.769 11.192 -6.272 1.00 0.00 H new ATOM 0 HG3 MET A 35 -2.825 9.440 -6.306 1.00 0.00 H new ATOM 0 HE1 MET A 35 -6.397 8.653 -7.607 1.00 0.00 H new ATOM 0 HE2 MET A 35 -4.916 8.050 -6.826 1.00 0.00 H new ATOM 0 HE3 MET A 35 -6.123 8.946 -5.873 1.00 0.00 H new ATOM 499 N TYR A 36 -3.963 9.829 -1.712 1.00 0.00 N ATOM 500 CA TYR A 36 -4.551 9.961 -0.384 1.00 0.00 C ATOM 501 C TYR A 36 -3.632 9.367 0.679 1.00 0.00 C ATOM 502 O TYR A 36 -4.094 8.810 1.675 1.00 0.00 O ATOM 503 CB TYR A 36 -5.916 9.272 -0.337 1.00 0.00 C ATOM 504 CG TYR A 36 -6.803 9.606 -1.515 1.00 0.00 C ATOM 505 CD1 TYR A 36 -7.026 10.925 -1.890 1.00 0.00 C ATOM 506 CD2 TYR A 36 -7.419 8.602 -2.253 1.00 0.00 C ATOM 507 CE1 TYR A 36 -7.837 11.235 -2.965 1.00 0.00 C ATOM 508 CE2 TYR A 36 -8.230 8.902 -3.330 1.00 0.00 C ATOM 509 CZ TYR A 36 -8.436 10.220 -3.682 1.00 0.00 C ATOM 510 OH TYR A 36 -9.244 10.523 -4.754 1.00 0.00 O ATOM 0 H TYR A 36 -4.139 8.932 -2.164 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.680 11.023 -0.175 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.768 8.193 -0.299 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.426 9.557 0.583 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.557 11.722 -1.332 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -7.261 7.569 -1.979 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -8.001 12.266 -3.242 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -8.700 8.109 -3.893 1.00 0.00 H new ATOM 0 HH TYR A 36 -9.586 9.695 -5.150 1.00 0.00 H new ATOM 520 N LYS A 37 -2.327 9.492 0.461 1.00 0.00 N ATOM 521 CA LYS A 37 -1.341 8.970 1.400 1.00 0.00 C ATOM 522 C LYS A 37 -1.839 9.093 2.836 1.00 0.00 C ATOM 523 O LYS A 37 -1.963 8.096 3.548 1.00 0.00 O ATOM 524 CB LYS A 37 -0.014 9.715 1.243 1.00 0.00 C ATOM 525 CG LYS A 37 -0.157 11.227 1.278 1.00 0.00 C ATOM 526 CD LYS A 37 1.004 11.914 0.579 1.00 0.00 C ATOM 527 CE LYS A 37 2.182 12.113 1.520 1.00 0.00 C ATOM 528 NZ LYS A 37 3.288 12.871 0.872 1.00 0.00 N ATOM 0 H LYS A 37 -1.928 9.950 -0.358 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.187 7.914 1.177 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.664 9.404 2.038 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.447 9.424 0.299 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.093 11.516 0.800 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.211 11.564 2.313 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.318 11.318 -0.278 1.00 0.00 H new ATOM 0 HD3 LYS A 37 0.678 12.880 0.193 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.849 12.646 2.410 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.552 11.142 1.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.072 12.986 1.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.623 12.350 0.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.943 13.808 0.580 1.00 0.00 H new ATOM 542 N ASP A 38 -2.123 10.321 3.256 1.00 0.00 N ATOM 543 CA ASP A 38 -2.610 10.574 4.607 1.00 0.00 C ATOM 544 C ASP A 38 -4.114 10.335 4.696 1.00 0.00 C ATOM 545 O ASP A 38 -4.614 9.831 5.702 1.00 0.00 O ATOM 546 CB ASP A 38 -2.282 12.007 5.031 1.00 0.00 C ATOM 547 CG ASP A 38 -2.751 13.032 4.016 1.00 0.00 C ATOM 548 OD1 ASP A 38 -2.337 12.936 2.842 1.00 0.00 O ATOM 549 OD2 ASP A 38 -3.530 13.930 4.397 1.00 0.00 O ATOM 0 H ASP A 38 -2.024 11.157 2.680 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.110 9.881 5.283 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -2.748 12.214 5.994 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -1.205 12.104 5.171 1.00 0.00 H new ATOM 554 N ASP A 39 -4.830 10.702 3.639 1.00 0.00 N ATOM 555 CA ASP A 39 -6.277 10.529 3.597 1.00 0.00 C ATOM 556 C ASP A 39 -6.644 9.051 3.507 1.00 0.00 C ATOM 557 O ASP A 39 -7.132 8.584 2.478 1.00 0.00 O ATOM 558 CB ASP A 39 -6.869 11.287 2.409 1.00 0.00 C ATOM 559 CG ASP A 39 -7.190 12.730 2.745 1.00 0.00 C ATOM 560 OD1 ASP A 39 -8.076 12.959 3.595 1.00 0.00 O ATOM 561 OD2 ASP A 39 -6.555 13.631 2.159 1.00 0.00 O ATOM 0 H ASP A 39 -4.431 11.122 2.799 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.694 10.934 4.519 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.166 11.259 1.577 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.777 10.784 2.077 1.00 0.00 H new ATOM 566 N TRP A 40 -6.406 8.320 4.591 1.00 0.00 N ATOM 567 CA TRP A 40 -6.711 6.895 4.633 1.00 0.00 C ATOM 568 C TRP A 40 -8.196 6.648 4.394 1.00 0.00 C ATOM 569 O TRP A 40 -8.587 5.597 3.887 1.00 0.00 O ATOM 570 CB TRP A 40 -6.294 6.303 5.981 1.00 0.00 C ATOM 571 CG TRP A 40 -4.815 6.353 6.219 1.00 0.00 C ATOM 572 CD1 TRP A 40 -4.142 7.235 7.015 1.00 0.00 C ATOM 573 CD2 TRP A 40 -3.827 5.484 5.655 1.00 0.00 C ATOM 574 NE1 TRP A 40 -2.795 6.967 6.980 1.00 0.00 N ATOM 575 CE2 TRP A 40 -2.576 5.897 6.153 1.00 0.00 C ATOM 576 CE3 TRP A 40 -3.877 4.396 4.780 1.00 0.00 C ATOM 577 CZ2 TRP A 40 -1.388 5.260 5.803 1.00 0.00 C ATOM 578 CZ3 TRP A 40 -2.697 3.765 4.432 1.00 0.00 C ATOM 579 CH2 TRP A 40 -1.467 4.198 4.944 1.00 0.00 C ATOM 0 H TRP A 40 -6.003 8.691 5.452 1.00 0.00 H new ATOM 0 HA TRP A 40 -6.148 6.405 3.838 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -6.802 6.843 6.780 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -6.629 5.267 6.034 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.601 8.027 7.588 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -2.075 7.481 7.487 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -4.821 4.054 4.382 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.438 5.592 6.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.724 2.925 3.754 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.563 3.683 4.655 1.00 0.00 H new ATOM 590 N ASN A 41 -9.021 7.624 4.761 1.00 0.00 N ATOM 591 CA ASN A 41 -10.464 7.512 4.586 1.00 0.00 C ATOM 592 C ASN A 41 -10.804 6.974 3.200 1.00 0.00 C ATOM 593 O ASN A 41 -11.516 5.978 3.065 1.00 0.00 O ATOM 594 CB ASN A 41 -11.131 8.873 4.795 1.00 0.00 C ATOM 595 CG ASN A 41 -11.123 9.720 3.537 1.00 0.00 C ATOM 596 OD1 ASN A 41 -10.063 10.062 3.012 1.00 0.00 O ATOM 597 ND2 ASN A 41 -12.308 10.063 3.047 1.00 0.00 N ATOM 0 H ASN A 41 -8.714 8.501 5.181 1.00 0.00 H new ATOM 0 HA ASN A 41 -10.842 6.811 5.331 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -12.160 8.724 5.123 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -10.617 9.408 5.593 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -12.365 10.632 2.203 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -13.161 9.757 3.515 1.00 0.00 H new ATOM 604 N LYS A 42 -10.289 7.638 2.171 1.00 0.00 N ATOM 605 CA LYS A 42 -10.535 7.227 0.794 1.00 0.00 C ATOM 606 C LYS A 42 -9.645 6.049 0.410 1.00 0.00 C ATOM 607 O LYS A 42 -10.086 5.118 -0.263 1.00 0.00 O ATOM 608 CB LYS A 42 -10.289 8.398 -0.161 1.00 0.00 C ATOM 609 CG LYS A 42 -11.531 9.227 -0.439 1.00 0.00 C ATOM 610 CD LYS A 42 -12.296 8.699 -1.641 1.00 0.00 C ATOM 611 CE LYS A 42 -13.044 9.813 -2.359 1.00 0.00 C ATOM 612 NZ LYS A 42 -14.415 10.004 -1.810 1.00 0.00 N ATOM 0 H LYS A 42 -9.698 8.464 2.265 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.576 6.914 0.715 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.518 9.044 0.260 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.901 8.012 -1.104 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -12.179 9.219 0.438 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -11.245 10.264 -0.615 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -11.603 8.220 -2.333 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -13.003 7.935 -1.317 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -12.484 10.744 -2.269 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -13.108 9.581 -3.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -14.892 10.771 -2.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -14.958 9.124 -1.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -14.354 10.250 -0.801 1.00 0.00 H new ATOM 626 N VAL A 43 -8.389 6.096 0.845 1.00 0.00 N ATOM 627 CA VAL A 43 -7.438 5.031 0.549 1.00 0.00 C ATOM 628 C VAL A 43 -8.130 3.673 0.504 1.00 0.00 C ATOM 629 O VAL A 43 -7.841 2.847 -0.362 1.00 0.00 O ATOM 630 CB VAL A 43 -6.306 4.984 1.593 1.00 0.00 C ATOM 631 CG1 VAL A 43 -5.501 3.701 1.450 1.00 0.00 C ATOM 632 CG2 VAL A 43 -5.408 6.204 1.460 1.00 0.00 C ATOM 0 H VAL A 43 -8.007 6.860 1.403 1.00 0.00 H new ATOM 0 HA VAL A 43 -7.011 5.250 -0.430 1.00 0.00 H new ATOM 0 HB VAL A 43 -6.752 4.996 2.588 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.706 3.685 2.195 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.155 2.842 1.599 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.064 3.655 0.453 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.614 6.154 2.205 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.969 6.226 0.463 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -5.997 7.108 1.617 1.00 0.00 H new ATOM 642 N SER A 44 -9.045 3.450 1.441 1.00 0.00 N ATOM 643 CA SER A 44 -9.776 2.190 1.511 1.00 0.00 C ATOM 644 C SER A 44 -10.726 2.048 0.325 1.00 0.00 C ATOM 645 O SER A 44 -10.760 1.010 -0.334 1.00 0.00 O ATOM 646 CB SER A 44 -10.561 2.103 2.821 1.00 0.00 C ATOM 647 OG SER A 44 -11.537 3.128 2.900 1.00 0.00 O ATOM 0 H SER A 44 -9.298 4.125 2.162 1.00 0.00 H new ATOM 0 HA SER A 44 -9.052 1.376 1.475 1.00 0.00 H new ATOM 0 HB2 SER A 44 -11.045 1.129 2.894 1.00 0.00 H new ATOM 0 HB3 SER A 44 -9.876 2.183 3.665 1.00 0.00 H new ATOM 0 HG SER A 44 -11.092 3.998 2.975 1.00 0.00 H new ATOM 653 N GLU A 45 -11.496 3.099 0.062 1.00 0.00 N ATOM 654 CA GLU A 45 -12.447 3.091 -1.043 1.00 0.00 C ATOM 655 C GLU A 45 -11.731 2.891 -2.376 1.00 0.00 C ATOM 656 O GLU A 45 -12.162 2.097 -3.212 1.00 0.00 O ATOM 657 CB GLU A 45 -13.243 4.397 -1.069 1.00 0.00 C ATOM 658 CG GLU A 45 -14.339 4.464 -0.019 1.00 0.00 C ATOM 659 CD GLU A 45 -15.169 3.197 0.039 1.00 0.00 C ATOM 660 OE1 GLU A 45 -15.551 2.689 -1.036 1.00 0.00 O ATOM 661 OE2 GLU A 45 -15.438 2.713 1.159 1.00 0.00 O ATOM 0 H GLU A 45 -11.480 3.966 0.599 1.00 0.00 H new ATOM 0 HA GLU A 45 -13.134 2.259 -0.892 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.559 5.232 -0.921 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -13.689 4.521 -2.056 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -13.891 4.645 0.958 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -14.991 5.311 -0.233 1.00 0.00 H new ATOM 668 N HIS A 46 -10.636 3.620 -2.567 1.00 0.00 N ATOM 669 CA HIS A 46 -9.859 3.523 -3.798 1.00 0.00 C ATOM 670 C HIS A 46 -9.687 2.067 -4.219 1.00 0.00 C ATOM 671 O HIS A 46 -9.892 1.718 -5.382 1.00 0.00 O ATOM 672 CB HIS A 46 -8.490 4.179 -3.614 1.00 0.00 C ATOM 673 CG HIS A 46 -7.554 3.941 -4.759 1.00 0.00 C ATOM 674 ND1 HIS A 46 -7.388 4.836 -5.794 1.00 0.00 N ATOM 675 CD2 HIS A 46 -6.729 2.901 -5.027 1.00 0.00 C ATOM 676 CE1 HIS A 46 -6.503 4.357 -6.650 1.00 0.00 C ATOM 677 NE2 HIS A 46 -6.088 3.184 -6.207 1.00 0.00 N ATOM 0 H HIS A 46 -10.267 4.284 -1.886 1.00 0.00 H new ATOM 0 HA HIS A 46 -10.402 4.047 -4.584 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.625 5.253 -3.483 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -8.035 3.801 -2.699 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -7.873 5.729 -5.885 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -6.600 2.014 -4.424 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.175 4.842 -7.557 1.00 0.00 H new ATOM 686 N VAL A 47 -9.309 1.221 -3.266 1.00 0.00 N ATOM 687 CA VAL A 47 -9.109 -0.197 -3.538 1.00 0.00 C ATOM 688 C VAL A 47 -10.443 -0.919 -3.696 1.00 0.00 C ATOM 689 O VAL A 47 -10.729 -1.494 -4.746 1.00 0.00 O ATOM 690 CB VAL A 47 -8.300 -0.876 -2.417 1.00 0.00 C ATOM 691 CG1 VAL A 47 -8.147 -2.363 -2.694 1.00 0.00 C ATOM 692 CG2 VAL A 47 -6.941 -0.211 -2.264 1.00 0.00 C ATOM 0 H VAL A 47 -9.135 1.493 -2.299 1.00 0.00 H new ATOM 0 HA VAL A 47 -8.549 -0.264 -4.471 1.00 0.00 H new ATOM 0 HB VAL A 47 -8.843 -0.760 -1.479 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -7.573 -2.825 -1.891 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -9.132 -2.826 -2.749 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -7.626 -2.505 -3.641 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -6.383 -0.703 -1.468 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -6.388 -0.294 -3.200 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -7.077 0.841 -2.015 1.00 0.00 H new ATOM 702 N GLY A 48 -11.256 -0.885 -2.645 1.00 0.00 N ATOM 703 CA GLY A 48 -12.551 -1.540 -2.688 1.00 0.00 C ATOM 704 C GLY A 48 -12.646 -2.700 -1.717 1.00 0.00 C ATOM 705 O GLY A 48 -13.408 -2.648 -0.751 1.00 0.00 O ATOM 0 H GLY A 48 -11.042 -0.416 -1.765 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.330 -0.813 -2.458 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -12.739 -1.900 -3.699 1.00 0.00 H new ATOM 709 N SER A 49 -11.873 -3.750 -1.973 1.00 0.00 N ATOM 710 CA SER A 49 -11.877 -4.930 -1.117 1.00 0.00 C ATOM 711 C SER A 49 -10.824 -4.809 -0.020 1.00 0.00 C ATOM 712 O SER A 49 -10.133 -5.776 0.301 1.00 0.00 O ATOM 713 CB SER A 49 -11.623 -6.189 -1.948 1.00 0.00 C ATOM 714 OG SER A 49 -12.257 -7.318 -1.371 1.00 0.00 O ATOM 0 H SER A 49 -11.235 -3.808 -2.767 1.00 0.00 H new ATOM 0 HA SER A 49 -12.858 -5.005 -0.647 1.00 0.00 H new ATOM 0 HB2 SER A 49 -11.993 -6.040 -2.962 1.00 0.00 H new ATOM 0 HB3 SER A 49 -10.551 -6.369 -2.023 1.00 0.00 H new ATOM 0 HG SER A 49 -12.081 -8.109 -1.922 1.00 0.00 H new ATOM 720 N ARG A 50 -10.708 -3.615 0.551 1.00 0.00 N ATOM 721 CA ARG A 50 -9.739 -3.366 1.611 1.00 0.00 C ATOM 722 C ARG A 50 -10.204 -2.230 2.518 1.00 0.00 C ATOM 723 O ARG A 50 -10.941 -1.341 2.090 1.00 0.00 O ATOM 724 CB ARG A 50 -8.372 -3.028 1.013 1.00 0.00 C ATOM 725 CG ARG A 50 -7.775 -4.153 0.183 1.00 0.00 C ATOM 726 CD ARG A 50 -7.351 -5.324 1.055 1.00 0.00 C ATOM 727 NE ARG A 50 -7.007 -6.501 0.261 1.00 0.00 N ATOM 728 CZ ARG A 50 -6.888 -7.722 0.771 1.00 0.00 C ATOM 729 NH1 ARG A 50 -7.085 -7.925 2.066 1.00 0.00 N ATOM 730 NH2 ARG A 50 -6.571 -8.742 -0.016 1.00 0.00 N ATOM 0 H ARG A 50 -11.273 -2.805 0.297 1.00 0.00 H new ATOM 0 HA ARG A 50 -9.652 -4.273 2.209 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.467 -2.139 0.389 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -7.683 -2.779 1.820 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.505 -4.491 -0.552 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -6.914 -3.780 -0.371 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.494 -5.033 1.662 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -8.158 -5.574 1.743 1.00 0.00 H new ATOM 0 HE ARG A 50 -6.850 -6.379 -0.739 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -7.329 -7.143 2.674 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -6.993 -8.863 2.455 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -6.419 -8.589 -1.013 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -6.480 -9.679 0.376 1.00 0.00 H new ATOM 744 N THR A 51 -9.769 -2.267 3.774 1.00 0.00 N ATOM 745 CA THR A 51 -10.142 -1.242 4.741 1.00 0.00 C ATOM 746 C THR A 51 -8.945 -0.375 5.113 1.00 0.00 C ATOM 747 O THR A 51 -7.796 -0.784 4.947 1.00 0.00 O ATOM 748 CB THR A 51 -10.728 -1.866 6.022 1.00 0.00 C ATOM 749 OG1 THR A 51 -9.729 -2.648 6.687 1.00 0.00 O ATOM 750 CG2 THR A 51 -11.930 -2.740 5.698 1.00 0.00 C ATOM 0 H THR A 51 -9.159 -2.995 4.145 1.00 0.00 H new ATOM 0 HA THR A 51 -10.902 -0.621 4.267 1.00 0.00 H new ATOM 0 HB THR A 51 -11.053 -1.058 6.677 1.00 0.00 H new ATOM 0 HG1 THR A 51 -10.109 -3.040 7.501 1.00 0.00 H new ATOM 0 HG21 THR A 51 -12.326 -3.169 6.618 1.00 0.00 H new ATOM 0 HG22 THR A 51 -12.700 -2.136 5.218 1.00 0.00 H new ATOM 0 HG23 THR A 51 -11.626 -3.542 5.025 1.00 0.00 H new ATOM 758 N GLN A 52 -9.222 0.823 5.618 1.00 0.00 N ATOM 759 CA GLN A 52 -8.166 1.747 6.013 1.00 0.00 C ATOM 760 C GLN A 52 -7.009 1.003 6.671 1.00 0.00 C ATOM 761 O GLN A 52 -5.859 1.124 6.248 1.00 0.00 O ATOM 762 CB GLN A 52 -8.717 2.805 6.970 1.00 0.00 C ATOM 763 CG GLN A 52 -9.416 3.957 6.267 1.00 0.00 C ATOM 764 CD GLN A 52 -10.317 4.748 7.195 1.00 0.00 C ATOM 765 OE1 GLN A 52 -11.417 4.309 7.534 1.00 0.00 O ATOM 766 NE2 GLN A 52 -9.855 5.921 7.612 1.00 0.00 N ATOM 0 H GLN A 52 -10.168 1.176 5.763 1.00 0.00 H new ATOM 0 HA GLN A 52 -7.793 2.238 5.114 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -9.418 2.331 7.658 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -7.898 3.200 7.571 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.668 4.624 5.838 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -10.007 3.567 5.439 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -8.938 6.246 7.306 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -10.417 6.497 8.238 1.00 0.00 H new ATOM 775 N ASP A 53 -7.321 0.233 7.708 1.00 0.00 N ATOM 776 CA ASP A 53 -6.307 -0.532 8.424 1.00 0.00 C ATOM 777 C ASP A 53 -5.433 -1.320 7.453 1.00 0.00 C ATOM 778 O ASP A 53 -4.248 -1.028 7.294 1.00 0.00 O ATOM 779 CB ASP A 53 -6.967 -1.485 9.423 1.00 0.00 C ATOM 780 CG ASP A 53 -7.577 -0.755 10.603 1.00 0.00 C ATOM 781 OD1 ASP A 53 -8.081 0.371 10.409 1.00 0.00 O ATOM 782 OD2 ASP A 53 -7.550 -1.310 11.721 1.00 0.00 O ATOM 0 H ASP A 53 -8.268 0.122 8.071 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.674 0.170 8.966 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -7.742 -2.060 8.915 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.226 -2.198 9.784 1.00 0.00 H new ATOM 787 N GLU A 54 -6.026 -2.319 6.807 1.00 0.00 N ATOM 788 CA GLU A 54 -5.300 -3.149 5.853 1.00 0.00 C ATOM 789 C GLU A 54 -4.322 -2.309 5.036 1.00 0.00 C ATOM 790 O GLU A 54 -3.106 -2.479 5.138 1.00 0.00 O ATOM 791 CB GLU A 54 -6.278 -3.866 4.920 1.00 0.00 C ATOM 792 CG GLU A 54 -7.263 -4.766 5.645 1.00 0.00 C ATOM 793 CD GLU A 54 -7.805 -5.871 4.760 1.00 0.00 C ATOM 794 OE1 GLU A 54 -7.027 -6.781 4.404 1.00 0.00 O ATOM 795 OE2 GLU A 54 -9.006 -5.825 4.422 1.00 0.00 O ATOM 0 H GLU A 54 -7.007 -2.573 6.927 1.00 0.00 H new ATOM 0 HA GLU A 54 -4.733 -3.892 6.413 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -6.832 -3.122 4.348 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.713 -4.463 4.204 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -6.774 -5.208 6.513 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.092 -4.165 6.018 1.00 0.00 H new ATOM 802 N CYS A 55 -4.861 -1.405 4.227 1.00 0.00 N ATOM 803 CA CYS A 55 -4.037 -0.539 3.390 1.00 0.00 C ATOM 804 C CYS A 55 -2.784 -0.094 4.137 1.00 0.00 C ATOM 805 O CYS A 55 -1.680 -0.123 3.591 1.00 0.00 O ATOM 806 CB CYS A 55 -4.838 0.683 2.940 1.00 0.00 C ATOM 807 SG CYS A 55 -6.208 0.298 1.824 1.00 0.00 S ATOM 0 H CYS A 55 -5.865 -1.252 4.132 1.00 0.00 H new ATOM 0 HA CYS A 55 -3.732 -1.108 2.511 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.232 1.190 3.821 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -4.165 1.383 2.444 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.198 -0.197 2.506 1.00 0.00 H new ATOM 813 N ILE A 56 -2.962 0.319 5.388 1.00 0.00 N ATOM 814 CA ILE A 56 -1.846 0.771 6.209 1.00 0.00 C ATOM 815 C ILE A 56 -0.903 -0.382 6.537 1.00 0.00 C ATOM 816 O ILE A 56 0.319 -0.231 6.490 1.00 0.00 O ATOM 817 CB ILE A 56 -2.336 1.408 7.523 1.00 0.00 C ATOM 818 CG1 ILE A 56 -3.251 2.598 7.228 1.00 0.00 C ATOM 819 CG2 ILE A 56 -1.152 1.841 8.375 1.00 0.00 C ATOM 820 CD1 ILE A 56 -4.184 2.940 8.368 1.00 0.00 C ATOM 0 H ILE A 56 -3.869 0.350 5.855 1.00 0.00 H new ATOM 0 HA ILE A 56 -1.310 1.522 5.628 1.00 0.00 H new ATOM 0 HB ILE A 56 -2.907 0.665 8.080 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.638 3.469 6.997 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.842 2.380 6.339 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -1.514 2.289 9.300 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -0.536 0.973 8.609 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -0.557 2.571 7.827 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -4.803 3.793 8.089 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.823 2.084 8.585 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -3.600 3.190 9.254 1.00 0.00 H new ATOM 832 N LEU A 57 -1.477 -1.533 6.867 1.00 0.00 N ATOM 833 CA LEU A 57 -0.688 -2.714 7.201 1.00 0.00 C ATOM 834 C LEU A 57 0.136 -3.175 6.003 1.00 0.00 C ATOM 835 O LEU A 57 1.367 -3.163 6.041 1.00 0.00 O ATOM 836 CB LEU A 57 -1.602 -3.846 7.672 1.00 0.00 C ATOM 837 CG LEU A 57 -2.060 -3.778 9.129 1.00 0.00 C ATOM 838 CD1 LEU A 57 -3.341 -2.968 9.248 1.00 0.00 C ATOM 839 CD2 LEU A 57 -2.257 -5.177 9.692 1.00 0.00 C ATOM 0 H LEU A 57 -2.486 -1.674 6.911 1.00 0.00 H new ATOM 0 HA LEU A 57 -0.005 -2.448 8.008 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.486 -3.861 7.035 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -1.083 -4.792 7.519 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.284 -3.280 9.711 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.652 -2.930 10.292 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.166 -1.955 8.885 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.125 -3.437 8.653 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.583 -5.109 10.730 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.013 -5.701 9.108 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.316 -5.725 9.642 1.00 0.00 H new ATOM 851 N HIS A 58 -0.550 -3.578 4.938 1.00 0.00 N ATOM 852 CA HIS A 58 0.118 -4.040 3.727 1.00 0.00 C ATOM 853 C HIS A 58 1.286 -3.126 3.369 1.00 0.00 C ATOM 854 O HIS A 58 2.407 -3.588 3.156 1.00 0.00 O ATOM 855 CB HIS A 58 -0.873 -4.101 2.564 1.00 0.00 C ATOM 856 CG HIS A 58 -0.268 -4.598 1.287 1.00 0.00 C ATOM 857 ND1 HIS A 58 0.454 -5.770 1.202 1.00 0.00 N ATOM 858 CD2 HIS A 58 -0.281 -4.074 0.039 1.00 0.00 C ATOM 859 CE1 HIS A 58 0.860 -5.945 -0.043 1.00 0.00 C ATOM 860 NE2 HIS A 58 0.426 -4.930 -0.769 1.00 0.00 N ATOM 0 H HIS A 58 -1.569 -3.594 4.889 1.00 0.00 H new ATOM 0 HA HIS A 58 0.507 -5.041 3.915 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -1.704 -4.750 2.839 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.287 -3.106 2.397 1.00 0.00 H new ATOM 0 HD1 HIS A 58 0.645 -6.403 1.979 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -0.758 -3.154 -0.265 1.00 0.00 H new ATOM 0 HE1 HIS A 58 1.447 -6.776 -0.406 1.00 0.00 H new ATOM 869 N PHE A 59 1.015 -1.826 3.302 1.00 0.00 N ATOM 870 CA PHE A 59 2.042 -0.847 2.967 1.00 0.00 C ATOM 871 C PHE A 59 3.279 -1.038 3.840 1.00 0.00 C ATOM 872 O PHE A 59 4.389 -1.209 3.334 1.00 0.00 O ATOM 873 CB PHE A 59 1.498 0.573 3.137 1.00 0.00 C ATOM 874 CG PHE A 59 2.565 1.630 3.114 1.00 0.00 C ATOM 875 CD1 PHE A 59 3.131 2.036 1.917 1.00 0.00 C ATOM 876 CD2 PHE A 59 3.002 2.217 4.291 1.00 0.00 C ATOM 877 CE1 PHE A 59 4.112 3.009 1.892 1.00 0.00 C ATOM 878 CE2 PHE A 59 3.982 3.191 4.272 1.00 0.00 C ATOM 879 CZ PHE A 59 4.539 3.586 3.072 1.00 0.00 C ATOM 0 H PHE A 59 0.093 -1.427 3.475 1.00 0.00 H new ATOM 0 HA PHE A 59 2.326 -0.997 1.926 1.00 0.00 H new ATOM 0 HB2 PHE A 59 0.780 0.776 2.343 1.00 0.00 H new ATOM 0 HB3 PHE A 59 0.956 0.635 4.081 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.802 1.587 0.992 1.00 0.00 H new ATOM 0 HD2 PHE A 59 2.572 1.910 5.233 1.00 0.00 H new ATOM 0 HE1 PHE A 59 4.544 3.318 0.952 1.00 0.00 H new ATOM 0 HE2 PHE A 59 4.312 3.643 5.196 1.00 0.00 H new ATOM 0 HZ PHE A 59 5.307 4.345 3.056 1.00 0.00 H new ATOM 889 N LEU A 60 3.080 -1.005 5.153 1.00 0.00 N ATOM 890 CA LEU A 60 4.179 -1.173 6.098 1.00 0.00 C ATOM 891 C LEU A 60 4.990 -2.423 5.773 1.00 0.00 C ATOM 892 O LEU A 60 6.212 -2.439 5.922 1.00 0.00 O ATOM 893 CB LEU A 60 3.641 -1.257 7.527 1.00 0.00 C ATOM 894 CG LEU A 60 3.004 0.018 8.081 1.00 0.00 C ATOM 895 CD1 LEU A 60 2.255 -0.276 9.371 1.00 0.00 C ATOM 896 CD2 LEU A 60 4.063 1.087 8.309 1.00 0.00 C ATOM 0 H LEU A 60 2.168 -0.863 5.588 1.00 0.00 H new ATOM 0 HA LEU A 60 4.834 -0.306 6.014 1.00 0.00 H new ATOM 0 HB2 LEU A 60 2.901 -2.056 7.569 1.00 0.00 H new ATOM 0 HB3 LEU A 60 4.460 -1.546 8.186 1.00 0.00 H new ATOM 0 HG LEU A 60 2.290 0.392 7.348 1.00 0.00 H new ATOM 0 HD11 LEU A 60 1.809 0.643 9.750 1.00 0.00 H new ATOM 0 HD12 LEU A 60 1.470 -1.008 9.178 1.00 0.00 H new ATOM 0 HD13 LEU A 60 2.948 -0.675 10.111 1.00 0.00 H new ATOM 0 HD21 LEU A 60 3.592 1.987 8.703 1.00 0.00 H new ATOM 0 HD22 LEU A 60 4.801 0.721 9.023 1.00 0.00 H new ATOM 0 HD23 LEU A 60 4.555 1.319 7.364 1.00 0.00 H new