USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=11 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 Set 1.1: A 36 TYR OH : rot 180:sc= 0.401 USER MOD Set 1.2: A 42 LYS NZ :NH3+ 163:sc= 0.869 (180deg=-0.191) USER MOD Set 2.1: A 26 THR OG1 : rot 180:sc= 0.00909 USER MOD Set 2.2: A 58 HIS :FLIP no HD1:sc= -0.625 F(o=-2.7!,f=-0.62) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 35 MET CE :methyl -165:sc= -0.0204 (180deg=-0.295) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -2.88! C(o=-2.9!,f=-3.3!) USER MOD Single : A 44 SER OG : rot -64:sc= 0.323 USER MOD Single : A 46 HIS : no HE2:sc= -5.62! C(o=-5.6!,f=-7.2!) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 CYS SG : rot 72:sc= -1.05 USER MOD ----------------------------------------------------------------- ATOM 272 N THR A 22 -3.684 -9.373 -3.882 1.00 0.00 N ATOM 273 CA THR A 22 -3.332 -9.747 -5.246 1.00 0.00 C ATOM 274 C THR A 22 -2.718 -8.571 -5.997 1.00 0.00 C ATOM 275 O THR A 22 -2.927 -7.414 -5.634 1.00 0.00 O ATOM 276 CB THR A 22 -4.561 -10.253 -6.024 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.539 -9.212 -6.128 1.00 0.00 O ATOM 278 CG2 THR A 22 -5.174 -11.465 -5.339 1.00 0.00 C ATOM 0 HA THR A 22 -2.600 -10.551 -5.175 1.00 0.00 H new ATOM 0 HB THR A 22 -4.236 -10.546 -7.022 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.316 -9.542 -6.625 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.040 -11.804 -5.907 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.437 -12.266 -5.289 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.485 -11.194 -4.330 1.00 0.00 H new ATOM 286 N GLU A 23 -1.961 -8.876 -7.047 1.00 0.00 N ATOM 287 CA GLU A 23 -1.317 -7.842 -7.849 1.00 0.00 C ATOM 288 C GLU A 23 -2.277 -6.689 -8.123 1.00 0.00 C ATOM 289 O GLU A 23 -1.868 -5.530 -8.188 1.00 0.00 O ATOM 290 CB GLU A 23 -0.816 -8.429 -9.170 1.00 0.00 C ATOM 291 CG GLU A 23 -1.901 -9.121 -9.979 1.00 0.00 C ATOM 292 CD GLU A 23 -1.458 -9.448 -11.391 1.00 0.00 C ATOM 293 OE1 GLU A 23 -0.451 -10.170 -11.545 1.00 0.00 O ATOM 294 OE2 GLU A 23 -2.118 -8.981 -12.343 1.00 0.00 O ATOM 0 H GLU A 23 -1.779 -9.829 -7.361 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.467 -7.457 -7.285 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.380 -7.631 -9.771 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.019 -9.143 -8.962 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.196 -10.040 -9.473 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.783 -8.482 -10.018 1.00 0.00 H new ATOM 301 N GLN A 24 -3.555 -7.016 -8.283 1.00 0.00 N ATOM 302 CA GLN A 24 -4.574 -6.008 -8.552 1.00 0.00 C ATOM 303 C GLN A 24 -4.671 -5.012 -7.401 1.00 0.00 C ATOM 304 O GLN A 24 -4.628 -3.800 -7.611 1.00 0.00 O ATOM 305 CB GLN A 24 -5.932 -6.673 -8.782 1.00 0.00 C ATOM 306 CG GLN A 24 -6.984 -5.730 -9.343 1.00 0.00 C ATOM 307 CD GLN A 24 -6.954 -5.654 -10.856 1.00 0.00 C ATOM 308 OE1 GLN A 24 -5.934 -5.944 -11.484 1.00 0.00 O ATOM 309 NE2 GLN A 24 -8.074 -5.264 -11.453 1.00 0.00 N ATOM 0 H GLN A 24 -3.910 -7.971 -8.231 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.285 -5.467 -9.453 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.805 -7.511 -9.467 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.291 -7.084 -7.838 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.971 -6.060 -9.019 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.830 -4.733 -8.930 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.896 -5.033 -10.895 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.113 -5.195 -12.470 1.00 0.00 H new ATOM 318 N GLU A 25 -4.802 -5.532 -6.185 1.00 0.00 N ATOM 319 CA GLU A 25 -4.907 -4.687 -5.001 1.00 0.00 C ATOM 320 C GLU A 25 -3.614 -3.910 -4.771 1.00 0.00 C ATOM 321 O GLU A 25 -3.626 -2.686 -4.638 1.00 0.00 O ATOM 322 CB GLU A 25 -5.231 -5.535 -3.769 1.00 0.00 C ATOM 323 CG GLU A 25 -6.537 -6.302 -3.885 1.00 0.00 C ATOM 324 CD GLU A 25 -7.743 -5.389 -3.985 1.00 0.00 C ATOM 325 OE1 GLU A 25 -7.977 -4.832 -5.077 1.00 0.00 O ATOM 326 OE2 GLU A 25 -8.454 -5.233 -2.970 1.00 0.00 O ATOM 0 H GLU A 25 -4.838 -6.533 -5.994 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.715 -3.974 -5.165 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.418 -6.241 -3.601 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.276 -4.887 -2.894 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -6.499 -6.945 -4.764 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.650 -6.953 -3.018 1.00 0.00 H new ATOM 333 N THR A 26 -2.497 -4.631 -4.725 1.00 0.00 N ATOM 334 CA THR A 26 -1.196 -4.011 -4.510 1.00 0.00 C ATOM 335 C THR A 26 -1.065 -2.717 -5.305 1.00 0.00 C ATOM 336 O THR A 26 -0.747 -1.664 -4.749 1.00 0.00 O ATOM 337 CB THR A 26 -0.049 -4.961 -4.905 1.00 0.00 C ATOM 338 OG1 THR A 26 -0.287 -6.266 -4.367 1.00 0.00 O ATOM 339 CG2 THR A 26 1.286 -4.435 -4.401 1.00 0.00 C ATOM 0 H THR A 26 -2.468 -5.645 -4.834 1.00 0.00 H new ATOM 0 HA THR A 26 -1.124 -3.789 -3.445 1.00 0.00 H new ATOM 0 HB THR A 26 -0.012 -5.018 -5.993 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.445 -6.864 -4.624 1.00 0.00 H new ATOM 0 HG21 THR A 26 2.081 -5.122 -4.692 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.478 -3.454 -4.835 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.258 -4.352 -3.315 1.00 0.00 H new ATOM 347 N LEU A 27 -1.312 -2.801 -6.607 1.00 0.00 N ATOM 348 CA LEU A 27 -1.223 -1.635 -7.480 1.00 0.00 C ATOM 349 C LEU A 27 -2.158 -0.527 -7.006 1.00 0.00 C ATOM 350 O LEU A 27 -1.764 0.637 -6.916 1.00 0.00 O ATOM 351 CB LEU A 27 -1.563 -2.023 -8.920 1.00 0.00 C ATOM 352 CG LEU A 27 -0.677 -3.098 -9.552 1.00 0.00 C ATOM 353 CD1 LEU A 27 -1.414 -3.801 -10.681 1.00 0.00 C ATOM 354 CD2 LEU A 27 0.622 -2.487 -10.059 1.00 0.00 C ATOM 0 H LEU A 27 -1.576 -3.664 -7.082 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.199 -1.262 -7.443 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.596 -2.369 -8.948 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.511 -1.127 -9.539 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.434 -3.837 -8.789 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.768 -4.562 -11.119 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.316 -4.272 -10.289 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.687 -3.074 -11.446 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.240 -3.266 -10.506 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.399 -1.727 -10.808 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.158 -2.030 -9.227 1.00 0.00 H new ATOM 366 N LEU A 28 -3.397 -0.896 -6.701 1.00 0.00 N ATOM 367 CA LEU A 28 -4.389 0.066 -6.233 1.00 0.00 C ATOM 368 C LEU A 28 -3.882 0.818 -5.006 1.00 0.00 C ATOM 369 O LEU A 28 -3.904 2.048 -4.966 1.00 0.00 O ATOM 370 CB LEU A 28 -5.702 -0.645 -5.903 1.00 0.00 C ATOM 371 CG LEU A 28 -6.568 -1.044 -7.099 1.00 0.00 C ATOM 372 CD1 LEU A 28 -7.712 -1.941 -6.653 1.00 0.00 C ATOM 373 CD2 LEU A 28 -7.102 0.193 -7.807 1.00 0.00 C ATOM 0 H LEU A 28 -3.739 -1.855 -6.769 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.564 0.787 -7.031 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.472 -1.544 -5.331 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.290 0.004 -5.254 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.949 -1.601 -7.802 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.318 -2.215 -7.517 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.309 -2.843 -6.192 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.331 -1.409 -5.930 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.716 -0.110 -8.655 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.706 0.778 -7.113 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.268 0.798 -8.161 1.00 0.00 H new ATOM 385 N LEU A 29 -3.424 0.070 -4.009 1.00 0.00 N ATOM 386 CA LEU A 29 -2.908 0.665 -2.780 1.00 0.00 C ATOM 387 C LEU A 29 -1.877 1.745 -3.090 1.00 0.00 C ATOM 388 O LEU A 29 -1.941 2.852 -2.553 1.00 0.00 O ATOM 389 CB LEU A 29 -2.285 -0.412 -1.891 1.00 0.00 C ATOM 390 CG LEU A 29 -1.546 0.088 -0.649 1.00 0.00 C ATOM 391 CD1 LEU A 29 -2.534 0.533 0.417 1.00 0.00 C ATOM 392 CD2 LEU A 29 -0.624 -0.994 -0.106 1.00 0.00 C ATOM 0 H LEU A 29 -3.399 -0.950 -4.027 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.742 1.126 -2.250 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.075 -1.092 -1.570 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.588 -0.994 -2.494 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.938 0.947 -0.933 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.990 0.885 1.293 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.153 1.340 0.025 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.169 -0.307 0.698 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.106 -0.621 0.778 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.212 -1.872 0.161 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.107 -1.265 -0.868 1.00 0.00 H new ATOM 404 N LEU A 30 -0.927 1.417 -3.959 1.00 0.00 N ATOM 405 CA LEU A 30 0.118 2.360 -4.343 1.00 0.00 C ATOM 406 C LEU A 30 -0.473 3.559 -5.077 1.00 0.00 C ATOM 407 O LEU A 30 -0.043 4.694 -4.877 1.00 0.00 O ATOM 408 CB LEU A 30 1.157 1.668 -5.226 1.00 0.00 C ATOM 409 CG LEU A 30 2.316 0.990 -4.494 1.00 0.00 C ATOM 410 CD1 LEU A 30 3.138 0.150 -5.460 1.00 0.00 C ATOM 411 CD2 LEU A 30 3.192 2.026 -3.806 1.00 0.00 C ATOM 0 H LEU A 30 -0.859 0.505 -4.411 1.00 0.00 H new ATOM 0 HA LEU A 30 0.603 2.717 -3.434 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.648 0.918 -5.832 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.570 2.406 -5.913 1.00 0.00 H new ATOM 0 HG LEU A 30 1.903 0.330 -3.731 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.958 -0.325 -4.922 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.504 -0.617 -5.906 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.541 0.789 -6.246 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.011 1.525 -3.290 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.597 2.712 -4.550 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.596 2.584 -3.084 1.00 0.00 H new ATOM 423 N GLU A 31 -1.463 3.298 -5.925 1.00 0.00 N ATOM 424 CA GLU A 31 -2.114 4.357 -6.687 1.00 0.00 C ATOM 425 C GLU A 31 -2.679 5.428 -5.759 1.00 0.00 C ATOM 426 O GLU A 31 -2.416 6.617 -5.933 1.00 0.00 O ATOM 427 CB GLU A 31 -3.233 3.777 -7.555 1.00 0.00 C ATOM 428 CG GLU A 31 -2.730 3.048 -8.790 1.00 0.00 C ATOM 429 CD GLU A 31 -2.102 3.984 -9.805 1.00 0.00 C ATOM 430 OE1 GLU A 31 -2.844 4.526 -10.651 1.00 0.00 O ATOM 431 OE2 GLU A 31 -0.869 4.176 -9.751 1.00 0.00 O ATOM 0 H GLU A 31 -1.831 2.363 -6.101 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.365 4.818 -7.331 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -3.828 3.089 -6.954 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.896 4.584 -7.865 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -1.998 2.298 -8.491 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.559 2.516 -9.256 1.00 0.00 H new ATOM 438 N ALA A 32 -3.458 4.996 -4.772 1.00 0.00 N ATOM 439 CA ALA A 32 -4.059 5.916 -3.814 1.00 0.00 C ATOM 440 C ALA A 32 -3.000 6.531 -2.905 1.00 0.00 C ATOM 441 O ALA A 32 -3.139 7.670 -2.456 1.00 0.00 O ATOM 442 CB ALA A 32 -5.117 5.201 -2.988 1.00 0.00 C ATOM 0 H ALA A 32 -3.687 4.015 -4.615 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.534 6.723 -4.371 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.557 5.900 -2.277 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.895 4.816 -3.648 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.658 4.374 -2.447 1.00 0.00 H new ATOM 448 N LEU A 33 -1.944 5.771 -2.636 1.00 0.00 N ATOM 449 CA LEU A 33 -0.862 6.242 -1.779 1.00 0.00 C ATOM 450 C LEU A 33 -0.201 7.484 -2.368 1.00 0.00 C ATOM 451 O LEU A 33 0.583 8.157 -1.700 1.00 0.00 O ATOM 452 CB LEU A 33 0.180 5.138 -1.587 1.00 0.00 C ATOM 453 CG LEU A 33 -0.051 4.195 -0.405 1.00 0.00 C ATOM 454 CD1 LEU A 33 0.936 3.039 -0.444 1.00 0.00 C ATOM 455 CD2 LEU A 33 0.062 4.952 0.910 1.00 0.00 C ATOM 0 H LEU A 33 -1.814 4.827 -2.999 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.287 6.505 -0.810 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.221 4.542 -2.499 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.157 5.605 -1.468 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.059 3.787 -0.481 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.757 2.379 0.404 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.807 2.481 -1.372 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.953 3.427 -0.393 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.105 4.266 1.740 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.057 5.388 0.994 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.685 5.745 0.939 1.00 0.00 H new ATOM 467 N GLU A 34 -0.524 7.781 -3.623 1.00 0.00 N ATOM 468 CA GLU A 34 0.038 8.943 -4.301 1.00 0.00 C ATOM 469 C GLU A 34 -0.900 10.142 -4.193 1.00 0.00 C ATOM 470 O GLU A 34 -0.454 11.287 -4.122 1.00 0.00 O ATOM 471 CB GLU A 34 0.305 8.622 -5.773 1.00 0.00 C ATOM 472 CG GLU A 34 1.603 7.866 -6.006 1.00 0.00 C ATOM 473 CD GLU A 34 1.929 7.705 -7.478 1.00 0.00 C ATOM 474 OE1 GLU A 34 1.004 7.401 -8.260 1.00 0.00 O ATOM 475 OE2 GLU A 34 3.109 7.882 -7.847 1.00 0.00 O ATOM 0 H GLU A 34 -1.171 7.233 -4.190 1.00 0.00 H new ATOM 0 HA GLU A 34 0.980 9.195 -3.815 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -0.524 8.032 -6.164 1.00 0.00 H new ATOM 0 HB3 GLU A 34 0.329 9.552 -6.340 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.420 8.393 -5.513 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.534 6.881 -5.543 1.00 0.00 H new ATOM 482 N MET A 35 -2.200 9.870 -4.182 1.00 0.00 N ATOM 483 CA MET A 35 -3.201 10.926 -4.082 1.00 0.00 C ATOM 484 C MET A 35 -3.678 11.088 -2.642 1.00 0.00 C ATOM 485 O MET A 35 -3.603 12.177 -2.072 1.00 0.00 O ATOM 486 CB MET A 35 -4.390 10.619 -4.994 1.00 0.00 C ATOM 487 CG MET A 35 -4.025 10.558 -6.468 1.00 0.00 C ATOM 488 SD MET A 35 -5.444 10.196 -7.520 1.00 0.00 S ATOM 489 CE MET A 35 -5.759 8.487 -7.089 1.00 0.00 C ATOM 0 H MET A 35 -2.586 8.928 -4.241 1.00 0.00 H new ATOM 0 HA MET A 35 -2.740 11.861 -4.401 1.00 0.00 H new ATOM 0 HB2 MET A 35 -4.829 9.666 -4.697 1.00 0.00 H new ATOM 0 HB3 MET A 35 -5.155 11.382 -4.849 1.00 0.00 H new ATOM 0 HG2 MET A 35 -3.587 11.510 -6.770 1.00 0.00 H new ATOM 0 HG3 MET A 35 -3.262 9.794 -6.618 1.00 0.00 H new ATOM 0 HE1 MET A 35 -6.421 8.041 -7.831 1.00 0.00 H new ATOM 0 HE2 MET A 35 -4.818 7.938 -7.065 1.00 0.00 H new ATOM 0 HE3 MET A 35 -6.231 8.440 -6.108 1.00 0.00 H new ATOM 499 N TYR A 36 -4.168 10.000 -2.060 1.00 0.00 N ATOM 500 CA TYR A 36 -4.660 10.022 -0.687 1.00 0.00 C ATOM 501 C TYR A 36 -3.612 9.472 0.276 1.00 0.00 C ATOM 502 O TYR A 36 -3.944 8.829 1.272 1.00 0.00 O ATOM 503 CB TYR A 36 -5.951 9.210 -0.572 1.00 0.00 C ATOM 504 CG TYR A 36 -6.907 9.428 -1.723 1.00 0.00 C ATOM 505 CD1 TYR A 36 -7.227 10.710 -2.154 1.00 0.00 C ATOM 506 CD2 TYR A 36 -7.492 8.352 -2.379 1.00 0.00 C ATOM 507 CE1 TYR A 36 -8.100 10.913 -3.205 1.00 0.00 C ATOM 508 CE2 TYR A 36 -8.366 8.546 -3.432 1.00 0.00 C ATOM 509 CZ TYR A 36 -8.667 9.828 -3.840 1.00 0.00 C ATOM 510 OH TYR A 36 -9.538 10.026 -4.887 1.00 0.00 O ATOM 0 H TYR A 36 -4.235 9.091 -2.517 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.866 11.058 -0.418 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.700 8.151 -0.514 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.452 9.470 0.360 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.785 11.562 -1.659 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -7.260 7.346 -2.061 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -8.337 11.916 -3.528 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -8.811 7.698 -3.932 1.00 0.00 H new ATOM 0 HH TYR A 36 -9.847 9.159 -5.224 1.00 0.00 H new ATOM 520 N LYS A 37 -2.345 9.731 -0.028 1.00 0.00 N ATOM 521 CA LYS A 37 -1.246 9.264 0.810 1.00 0.00 C ATOM 522 C LYS A 37 -1.642 9.278 2.283 1.00 0.00 C ATOM 523 O LYS A 37 -1.597 8.248 2.957 1.00 0.00 O ATOM 524 CB LYS A 37 -0.008 10.138 0.596 1.00 0.00 C ATOM 525 CG LYS A 37 -0.301 11.628 0.631 1.00 0.00 C ATOM 526 CD LYS A 37 0.766 12.424 -0.102 1.00 0.00 C ATOM 527 CE LYS A 37 0.442 12.561 -1.581 1.00 0.00 C ATOM 528 NZ LYS A 37 1.330 13.548 -2.255 1.00 0.00 N ATOM 0 H LYS A 37 -2.053 10.262 -0.849 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.014 8.238 0.524 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.729 9.903 1.364 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.442 9.887 -0.365 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.274 11.819 0.178 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.360 11.964 1.666 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.854 13.414 0.345 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.732 11.934 0.016 1.00 0.00 H new ATOM 0 HE2 LYS A 37 0.544 11.590 -2.066 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.597 12.868 -1.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.077 13.612 -3.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 1.214 14.480 -1.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.320 13.242 -2.166 1.00 0.00 H new ATOM 542 N ASP A 38 -2.030 10.448 2.776 1.00 0.00 N ATOM 543 CA ASP A 38 -2.436 10.595 4.169 1.00 0.00 C ATOM 544 C ASP A 38 -3.921 10.290 4.337 1.00 0.00 C ATOM 545 O ASP A 38 -4.326 9.634 5.297 1.00 0.00 O ATOM 546 CB ASP A 38 -2.134 12.010 4.665 1.00 0.00 C ATOM 547 CG ASP A 38 -2.933 13.065 3.926 1.00 0.00 C ATOM 548 OD1 ASP A 38 -4.134 13.221 4.229 1.00 0.00 O ATOM 549 OD2 ASP A 38 -2.357 13.735 3.044 1.00 0.00 O ATOM 0 H ASP A 38 -2.072 11.310 2.232 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.867 9.881 4.764 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -2.353 12.073 5.731 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -1.070 12.214 4.546 1.00 0.00 H new ATOM 554 N ASP A 39 -4.729 10.771 3.398 1.00 0.00 N ATOM 555 CA ASP A 39 -6.169 10.550 3.441 1.00 0.00 C ATOM 556 C ASP A 39 -6.493 9.060 3.375 1.00 0.00 C ATOM 557 O ASP A 39 -6.926 8.555 2.339 1.00 0.00 O ATOM 558 CB ASP A 39 -6.855 11.285 2.289 1.00 0.00 C ATOM 559 CG ASP A 39 -7.199 12.719 2.640 1.00 0.00 C ATOM 560 OD1 ASP A 39 -7.811 12.938 3.707 1.00 0.00 O ATOM 561 OD2 ASP A 39 -6.856 13.622 1.850 1.00 0.00 O ATOM 0 H ASP A 39 -4.410 11.317 2.597 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.543 10.943 4.386 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.203 11.274 1.416 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.766 10.753 2.014 1.00 0.00 H new ATOM 566 N TRP A 40 -6.279 8.364 4.485 1.00 0.00 N ATOM 567 CA TRP A 40 -6.547 6.932 4.552 1.00 0.00 C ATOM 568 C TRP A 40 -8.034 6.647 4.375 1.00 0.00 C ATOM 569 O TRP A 40 -8.420 5.564 3.938 1.00 0.00 O ATOM 570 CB TRP A 40 -6.062 6.363 5.886 1.00 0.00 C ATOM 571 CG TRP A 40 -4.569 6.355 6.021 1.00 0.00 C ATOM 572 CD1 TRP A 40 -3.800 7.276 6.674 1.00 0.00 C ATOM 573 CD2 TRP A 40 -3.666 5.380 5.488 1.00 0.00 C ATOM 574 NE1 TRP A 40 -2.473 6.932 6.579 1.00 0.00 N ATOM 575 CE2 TRP A 40 -2.364 5.772 5.857 1.00 0.00 C ATOM 576 CE3 TRP A 40 -3.830 4.213 4.737 1.00 0.00 C ATOM 577 CZ2 TRP A 40 -1.236 5.039 5.499 1.00 0.00 C ATOM 578 CZ3 TRP A 40 -2.709 3.486 4.382 1.00 0.00 C ATOM 579 CH2 TRP A 40 -1.426 3.901 4.764 1.00 0.00 C ATOM 0 H TRP A 40 -5.921 8.767 5.351 1.00 0.00 H new ATOM 0 HA TRP A 40 -6.004 6.448 3.740 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -6.490 6.949 6.700 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -6.435 5.345 5.996 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.179 8.146 7.189 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.695 7.455 6.981 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -4.815 3.885 4.439 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.246 5.357 5.791 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.824 2.583 3.801 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.570 3.310 4.472 1.00 0.00 H new ATOM 590 N ASN A 41 -8.864 7.627 4.716 1.00 0.00 N ATOM 591 CA ASN A 41 -10.310 7.481 4.595 1.00 0.00 C ATOM 592 C ASN A 41 -10.688 6.927 3.224 1.00 0.00 C ATOM 593 O ASN A 41 -11.389 5.921 3.120 1.00 0.00 O ATOM 594 CB ASN A 41 -11.001 8.827 4.821 1.00 0.00 C ATOM 595 CG ASN A 41 -10.959 9.713 3.591 1.00 0.00 C ATOM 596 OD1 ASN A 41 -9.923 10.293 3.264 1.00 0.00 O ATOM 597 ND2 ASN A 41 -12.089 9.821 2.901 1.00 0.00 N ATOM 0 H ASN A 41 -8.560 8.531 5.078 1.00 0.00 H new ATOM 0 HA ASN A 41 -10.644 6.777 5.357 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -12.039 8.656 5.107 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -10.522 9.343 5.653 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -12.122 10.403 2.064 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -12.924 9.322 3.209 1.00 0.00 H new ATOM 604 N LYS A 42 -10.218 7.592 2.174 1.00 0.00 N ATOM 605 CA LYS A 42 -10.503 7.167 0.809 1.00 0.00 C ATOM 606 C LYS A 42 -9.617 5.991 0.408 1.00 0.00 C ATOM 607 O LYS A 42 -10.060 5.074 -0.284 1.00 0.00 O ATOM 608 CB LYS A 42 -10.295 8.330 -0.164 1.00 0.00 C ATOM 609 CG LYS A 42 -11.552 9.145 -0.415 1.00 0.00 C ATOM 610 CD LYS A 42 -11.550 9.759 -1.805 1.00 0.00 C ATOM 611 CE LYS A 42 -10.894 11.131 -1.807 1.00 0.00 C ATOM 612 NZ LYS A 42 -11.086 11.836 -3.105 1.00 0.00 N ATOM 0 H LYS A 42 -9.638 8.428 2.243 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.544 6.847 0.766 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.519 8.987 0.228 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.931 7.938 -1.113 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -12.429 8.508 -0.299 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -11.630 9.935 0.332 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -11.021 9.101 -2.494 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -12.574 9.844 -2.168 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -11.311 11.734 -1.001 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -9.828 11.024 -1.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -10.889 12.850 -2.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -10.436 11.441 -3.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -12.067 11.710 -3.426 1.00 0.00 H new ATOM 626 N VAL A 43 -8.364 6.024 0.849 1.00 0.00 N ATOM 627 CA VAL A 43 -7.416 4.960 0.538 1.00 0.00 C ATOM 628 C VAL A 43 -8.095 3.595 0.563 1.00 0.00 C ATOM 629 O VAL A 43 -7.937 2.795 -0.358 1.00 0.00 O ATOM 630 CB VAL A 43 -6.236 4.952 1.528 1.00 0.00 C ATOM 631 CG1 VAL A 43 -5.440 3.663 1.401 1.00 0.00 C ATOM 632 CG2 VAL A 43 -5.344 6.164 1.303 1.00 0.00 C ATOM 0 H VAL A 43 -7.981 6.776 1.423 1.00 0.00 H new ATOM 0 HA VAL A 43 -7.037 5.157 -0.465 1.00 0.00 H new ATOM 0 HB VAL A 43 -6.634 5.005 2.541 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.611 3.676 2.108 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.087 2.813 1.617 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.050 3.574 0.387 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.515 6.142 2.011 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.953 6.144 0.286 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -5.924 7.075 1.451 1.00 0.00 H new ATOM 642 N SER A 44 -8.852 3.336 1.624 1.00 0.00 N ATOM 643 CA SER A 44 -9.554 2.067 1.772 1.00 0.00 C ATOM 644 C SER A 44 -10.550 1.861 0.634 1.00 0.00 C ATOM 645 O SER A 44 -10.744 0.742 0.161 1.00 0.00 O ATOM 646 CB SER A 44 -10.281 2.014 3.117 1.00 0.00 C ATOM 647 OG SER A 44 -11.303 2.993 3.183 1.00 0.00 O ATOM 0 H SER A 44 -8.995 3.989 2.395 1.00 0.00 H new ATOM 0 HA SER A 44 -8.816 1.266 1.735 1.00 0.00 H new ATOM 0 HB2 SER A 44 -10.712 1.023 3.262 1.00 0.00 H new ATOM 0 HB3 SER A 44 -9.568 2.173 3.926 1.00 0.00 H new ATOM 0 HG SER A 44 -10.903 3.887 3.144 1.00 0.00 H new ATOM 653 N GLU A 45 -11.178 2.950 0.202 1.00 0.00 N ATOM 654 CA GLU A 45 -12.155 2.889 -0.879 1.00 0.00 C ATOM 655 C GLU A 45 -11.464 2.691 -2.225 1.00 0.00 C ATOM 656 O GLU A 45 -11.801 1.778 -2.980 1.00 0.00 O ATOM 657 CB GLU A 45 -12.996 4.166 -0.908 1.00 0.00 C ATOM 658 CG GLU A 45 -14.218 4.111 -0.006 1.00 0.00 C ATOM 659 CD GLU A 45 -15.419 3.486 -0.688 1.00 0.00 C ATOM 660 OE1 GLU A 45 -16.082 4.188 -1.481 1.00 0.00 O ATOM 661 OE2 GLU A 45 -15.697 2.297 -0.429 1.00 0.00 O ATOM 0 H GLU A 45 -11.028 3.884 0.583 1.00 0.00 H new ATOM 0 HA GLU A 45 -12.809 2.036 -0.697 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.372 5.009 -0.610 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -13.319 4.355 -1.932 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -13.977 3.541 0.891 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -14.473 5.121 0.316 1.00 0.00 H new ATOM 668 N HIS A 46 -10.496 3.553 -2.520 1.00 0.00 N ATOM 669 CA HIS A 46 -9.758 3.473 -3.775 1.00 0.00 C ATOM 670 C HIS A 46 -9.490 2.020 -4.157 1.00 0.00 C ATOM 671 O HIS A 46 -9.638 1.635 -5.317 1.00 0.00 O ATOM 672 CB HIS A 46 -8.437 4.235 -3.663 1.00 0.00 C ATOM 673 CG HIS A 46 -7.683 4.321 -4.955 1.00 0.00 C ATOM 674 ND1 HIS A 46 -8.117 5.067 -6.031 1.00 0.00 N ATOM 675 CD2 HIS A 46 -6.518 3.750 -5.340 1.00 0.00 C ATOM 676 CE1 HIS A 46 -7.252 4.950 -7.022 1.00 0.00 C ATOM 677 NE2 HIS A 46 -6.271 4.157 -6.628 1.00 0.00 N ATOM 0 H HIS A 46 -10.205 4.315 -1.907 1.00 0.00 H new ATOM 0 HA HIS A 46 -10.367 3.929 -4.556 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.638 5.243 -3.302 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -7.809 3.749 -2.917 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -8.972 5.622 -6.057 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -5.898 3.096 -4.745 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -7.333 5.422 -7.990 1.00 0.00 H new ATOM 686 N VAL A 47 -9.095 1.218 -3.174 1.00 0.00 N ATOM 687 CA VAL A 47 -8.808 -0.192 -3.406 1.00 0.00 C ATOM 688 C VAL A 47 -10.080 -0.966 -3.732 1.00 0.00 C ATOM 689 O VAL A 47 -10.223 -1.514 -4.824 1.00 0.00 O ATOM 690 CB VAL A 47 -8.127 -0.836 -2.183 1.00 0.00 C ATOM 691 CG1 VAL A 47 -7.893 -2.320 -2.422 1.00 0.00 C ATOM 692 CG2 VAL A 47 -6.820 -0.125 -1.867 1.00 0.00 C ATOM 0 H VAL A 47 -8.966 1.521 -2.209 1.00 0.00 H new ATOM 0 HA VAL A 47 -8.129 -0.240 -4.257 1.00 0.00 H new ATOM 0 HB VAL A 47 -8.788 -0.732 -1.323 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -7.411 -2.758 -1.548 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -8.848 -2.815 -2.596 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -7.252 -2.451 -3.294 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -6.352 -0.592 -1.001 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -6.150 -0.197 -2.724 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -7.020 0.924 -1.650 1.00 0.00 H new ATOM 702 N GLY A 48 -11.003 -1.007 -2.776 1.00 0.00 N ATOM 703 CA GLY A 48 -12.252 -1.716 -2.980 1.00 0.00 C ATOM 704 C GLY A 48 -12.640 -2.565 -1.786 1.00 0.00 C ATOM 705 O GLY A 48 -13.411 -2.129 -0.931 1.00 0.00 O ATOM 0 H GLY A 48 -10.908 -0.561 -1.863 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.045 -0.997 -3.183 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -12.165 -2.352 -3.861 1.00 0.00 H new ATOM 709 N SER A 49 -12.105 -3.780 -1.726 1.00 0.00 N ATOM 710 CA SER A 49 -12.403 -4.694 -0.630 1.00 0.00 C ATOM 711 C SER A 49 -11.310 -4.643 0.432 1.00 0.00 C ATOM 712 O SER A 49 -10.763 -5.674 0.825 1.00 0.00 O ATOM 713 CB SER A 49 -12.554 -6.123 -1.156 1.00 0.00 C ATOM 714 OG SER A 49 -13.852 -6.339 -1.682 1.00 0.00 O ATOM 0 H SER A 49 -11.462 -4.154 -2.424 1.00 0.00 H new ATOM 0 HA SER A 49 -13.343 -4.382 -0.174 1.00 0.00 H new ATOM 0 HB2 SER A 49 -11.809 -6.310 -1.930 1.00 0.00 H new ATOM 0 HB3 SER A 49 -12.362 -6.832 -0.351 1.00 0.00 H new ATOM 0 HG SER A 49 -13.922 -7.259 -2.013 1.00 0.00 H new ATOM 720 N ARG A 50 -10.997 -3.437 0.893 1.00 0.00 N ATOM 721 CA ARG A 50 -9.968 -3.250 1.909 1.00 0.00 C ATOM 722 C ARG A 50 -10.304 -2.066 2.812 1.00 0.00 C ATOM 723 O ARG A 50 -10.762 -1.024 2.343 1.00 0.00 O ATOM 724 CB ARG A 50 -8.604 -3.033 1.251 1.00 0.00 C ATOM 725 CG ARG A 50 -8.151 -4.201 0.391 1.00 0.00 C ATOM 726 CD ARG A 50 -7.701 -5.379 1.242 1.00 0.00 C ATOM 727 NE ARG A 50 -7.901 -6.655 0.560 1.00 0.00 N ATOM 728 CZ ARG A 50 -7.813 -7.833 1.166 1.00 0.00 C ATOM 729 NH1 ARG A 50 -7.532 -7.898 2.460 1.00 0.00 N ATOM 730 NH2 ARG A 50 -8.008 -8.951 0.478 1.00 0.00 N ATOM 0 H ARG A 50 -11.441 -2.574 0.579 1.00 0.00 H new ATOM 0 HA ARG A 50 -9.929 -4.151 2.520 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.646 -2.134 0.636 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -7.860 -2.854 2.027 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.967 -4.512 -0.261 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.332 -3.883 -0.254 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.647 -5.263 1.493 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -8.254 -5.380 2.181 1.00 0.00 H new ATOM 0 HE ARG A 50 -8.120 -6.640 -0.436 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -7.383 -7.041 2.993 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.465 -8.805 2.922 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -8.226 -8.906 -0.517 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -7.940 -9.855 0.945 1.00 0.00 H new ATOM 744 N THR A 51 -10.073 -2.234 4.110 1.00 0.00 N ATOM 745 CA THR A 51 -10.352 -1.181 5.078 1.00 0.00 C ATOM 746 C THR A 51 -9.093 -0.385 5.403 1.00 0.00 C ATOM 747 O THR A 51 -7.977 -0.864 5.205 1.00 0.00 O ATOM 748 CB THR A 51 -10.931 -1.758 6.384 1.00 0.00 C ATOM 749 OG1 THR A 51 -11.652 -0.742 7.091 1.00 0.00 O ATOM 750 CG2 THR A 51 -9.825 -2.311 7.270 1.00 0.00 C ATOM 0 H THR A 51 -9.693 -3.090 4.515 1.00 0.00 H new ATOM 0 HA THR A 51 -11.089 -0.520 4.622 1.00 0.00 H new ATOM 0 HB THR A 51 -11.609 -2.572 6.126 1.00 0.00 H new ATOM 0 HG1 THR A 51 -12.018 -1.117 7.919 1.00 0.00 H new ATOM 0 HG21 THR A 51 -10.259 -2.713 8.186 1.00 0.00 H new ATOM 0 HG22 THR A 51 -9.297 -3.104 6.741 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.125 -1.513 7.519 1.00 0.00 H new ATOM 758 N GLN A 52 -9.281 0.832 5.902 1.00 0.00 N ATOM 759 CA GLN A 52 -8.159 1.695 6.254 1.00 0.00 C ATOM 760 C GLN A 52 -7.057 0.899 6.946 1.00 0.00 C ATOM 761 O GLN A 52 -5.934 0.812 6.448 1.00 0.00 O ATOM 762 CB GLN A 52 -8.628 2.834 7.160 1.00 0.00 C ATOM 763 CG GLN A 52 -9.439 3.895 6.434 1.00 0.00 C ATOM 764 CD GLN A 52 -10.407 4.618 7.350 1.00 0.00 C ATOM 765 OE1 GLN A 52 -10.027 5.542 8.069 1.00 0.00 O ATOM 766 NE2 GLN A 52 -11.668 4.200 7.328 1.00 0.00 N ATOM 0 H GLN A 52 -10.199 1.243 6.072 1.00 0.00 H new ATOM 0 HA GLN A 52 -7.755 2.116 5.334 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -9.229 2.419 7.969 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -7.758 3.304 7.618 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.761 4.620 5.983 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -9.994 3.429 5.620 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -11.940 3.430 6.716 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -12.365 4.649 7.923 1.00 0.00 H new ATOM 775 N ASP A 53 -7.385 0.321 8.096 1.00 0.00 N ATOM 776 CA ASP A 53 -6.423 -0.469 8.856 1.00 0.00 C ATOM 777 C ASP A 53 -5.679 -1.442 7.947 1.00 0.00 C ATOM 778 O ASP A 53 -4.465 -1.343 7.778 1.00 0.00 O ATOM 779 CB ASP A 53 -7.131 -1.235 9.974 1.00 0.00 C ATOM 780 CG ASP A 53 -8.197 -0.405 10.661 1.00 0.00 C ATOM 781 OD1 ASP A 53 -9.201 -0.063 10.000 1.00 0.00 O ATOM 782 OD2 ASP A 53 -8.029 -0.096 11.859 1.00 0.00 O ATOM 0 H ASP A 53 -8.309 0.384 8.523 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.697 0.214 9.297 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -7.586 -2.136 9.561 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.396 -1.558 10.711 1.00 0.00 H new ATOM 787 N GLU A 54 -6.417 -2.383 7.366 1.00 0.00 N ATOM 788 CA GLU A 54 -5.826 -3.376 6.476 1.00 0.00 C ATOM 789 C GLU A 54 -4.841 -2.723 5.511 1.00 0.00 C ATOM 790 O GLU A 54 -3.662 -3.076 5.477 1.00 0.00 O ATOM 791 CB GLU A 54 -6.919 -4.104 5.691 1.00 0.00 C ATOM 792 CG GLU A 54 -7.676 -5.133 6.514 1.00 0.00 C ATOM 793 CD GLU A 54 -6.767 -6.196 7.099 1.00 0.00 C ATOM 794 OE1 GLU A 54 -5.945 -6.755 6.345 1.00 0.00 O ATOM 795 OE2 GLU A 54 -6.878 -6.468 8.313 1.00 0.00 O ATOM 0 H GLU A 54 -7.424 -2.479 7.495 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.285 -4.098 7.087 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.626 -3.371 5.303 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.468 -4.599 4.831 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -8.205 -4.628 7.322 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.430 -5.610 5.888 1.00 0.00 H new ATOM 802 N CYS A 55 -5.333 -1.769 4.728 1.00 0.00 N ATOM 803 CA CYS A 55 -4.497 -1.067 3.760 1.00 0.00 C ATOM 804 C CYS A 55 -3.160 -0.675 4.381 1.00 0.00 C ATOM 805 O CYS A 55 -2.099 -1.028 3.866 1.00 0.00 O ATOM 806 CB CYS A 55 -5.218 0.178 3.242 1.00 0.00 C ATOM 807 SG CYS A 55 -6.742 -0.174 2.336 1.00 0.00 S ATOM 0 H CYS A 55 -6.306 -1.464 4.744 1.00 0.00 H new ATOM 0 HA CYS A 55 -4.305 -1.740 2.925 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.452 0.827 4.086 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -4.541 0.732 2.592 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.661 -0.566 3.168 1.00 0.00 H new ATOM 813 N ILE A 56 -3.220 0.059 5.487 1.00 0.00 N ATOM 814 CA ILE A 56 -2.014 0.500 6.176 1.00 0.00 C ATOM 815 C ILE A 56 -1.039 -0.656 6.374 1.00 0.00 C ATOM 816 O ILE A 56 0.127 -0.574 5.986 1.00 0.00 O ATOM 817 CB ILE A 56 -2.343 1.119 7.548 1.00 0.00 C ATOM 818 CG1 ILE A 56 -3.086 2.444 7.368 1.00 0.00 C ATOM 819 CG2 ILE A 56 -1.071 1.324 8.356 1.00 0.00 C ATOM 820 CD1 ILE A 56 -3.818 2.900 8.611 1.00 0.00 C ATOM 0 H ILE A 56 -4.091 0.361 5.925 1.00 0.00 H new ATOM 0 HA ILE A 56 -1.551 1.259 5.545 1.00 0.00 H new ATOM 0 HB ILE A 56 -2.990 0.432 8.094 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.373 3.214 7.073 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.801 2.342 6.552 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -1.320 1.762 9.322 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -0.578 0.364 8.509 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -0.401 1.993 7.816 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -4.322 3.846 8.410 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.555 2.149 8.895 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -3.105 3.034 9.424 1.00 0.00 H new ATOM 832 N LEU A 57 -1.525 -1.735 6.978 1.00 0.00 N ATOM 833 CA LEU A 57 -0.698 -2.911 7.226 1.00 0.00 C ATOM 834 C LEU A 57 -0.020 -3.380 5.943 1.00 0.00 C ATOM 835 O LEU A 57 1.208 -3.418 5.856 1.00 0.00 O ATOM 836 CB LEU A 57 -1.547 -4.042 7.810 1.00 0.00 C ATOM 837 CG LEU A 57 -2.446 -3.667 8.989 1.00 0.00 C ATOM 838 CD1 LEU A 57 -3.345 -4.833 9.366 1.00 0.00 C ATOM 839 CD2 LEU A 57 -1.607 -3.230 10.181 1.00 0.00 C ATOM 0 H LEU A 57 -2.487 -1.820 7.305 1.00 0.00 H new ATOM 0 HA LEU A 57 0.075 -2.636 7.944 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.174 -4.446 7.015 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.880 -4.843 8.128 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.077 -2.831 8.689 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.977 -4.548 10.207 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.971 -5.100 8.515 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.732 -5.689 9.647 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.263 -2.967 11.011 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -0.950 -4.046 10.482 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.006 -2.364 9.905 1.00 0.00 H new ATOM 851 N HIS A 58 -0.827 -3.733 4.947 1.00 0.00 N ATOM 852 CA HIS A 58 -0.304 -4.196 3.667 1.00 0.00 C ATOM 853 C HIS A 58 0.923 -3.388 3.256 1.00 0.00 C ATOM 854 O HIS A 58 1.921 -3.944 2.797 1.00 0.00 O ATOM 855 CB HIS A 58 -1.381 -4.095 2.586 1.00 0.00 C ATOM 856 CG HIS A 58 -1.012 -4.782 1.307 1.00 0.00 C ATOM 857 ND1 HIS A 58 -1.036 -4.343 0.027 1.00 0.00 N flip ATOM 858 CD2 HIS A 58 -0.555 -6.082 1.256 1.00 0.00 C flip ATOM 859 CE1 HIS A 58 -0.597 -5.375 -0.766 1.00 0.00 C flip ATOM 860 NE2 HIS A 58 -0.312 -6.412 0.000 1.00 0.00 N flip ATOM 0 H HIS A 58 -1.845 -3.707 5.002 1.00 0.00 H new ATOM 0 HA HIS A 58 -0.009 -5.239 3.779 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.307 -4.526 2.966 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.580 -3.043 2.380 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -0.417 -6.729 2.109 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -0.501 -5.343 -1.841 1.00 0.00 H new ATOM 0 HE2 HIS A 58 0.037 -7.315 -0.323 1.00 0.00 H new ATOM 869 N PHE A 59 0.842 -2.072 3.425 1.00 0.00 N ATOM 870 CA PHE A 59 1.946 -1.187 3.070 1.00 0.00 C ATOM 871 C PHE A 59 3.179 -1.489 3.917 1.00 0.00 C ATOM 872 O PHE A 59 4.284 -1.637 3.394 1.00 0.00 O ATOM 873 CB PHE A 59 1.533 0.275 3.253 1.00 0.00 C ATOM 874 CG PHE A 59 2.673 1.242 3.110 1.00 0.00 C ATOM 875 CD1 PHE A 59 3.141 1.602 1.856 1.00 0.00 C ATOM 876 CD2 PHE A 59 3.278 1.791 4.229 1.00 0.00 C ATOM 877 CE1 PHE A 59 4.190 2.491 1.720 1.00 0.00 C ATOM 878 CE2 PHE A 59 4.327 2.682 4.100 1.00 0.00 C ATOM 879 CZ PHE A 59 4.785 3.031 2.844 1.00 0.00 C ATOM 0 H PHE A 59 0.024 -1.595 3.805 1.00 0.00 H new ATOM 0 HA PHE A 59 2.195 -1.359 2.023 1.00 0.00 H new ATOM 0 HB2 PHE A 59 0.764 0.521 2.521 1.00 0.00 H new ATOM 0 HB3 PHE A 59 1.085 0.397 4.239 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.680 1.182 0.974 1.00 0.00 H new ATOM 0 HD2 PHE A 59 2.926 1.520 5.213 1.00 0.00 H new ATOM 0 HE1 PHE A 59 4.544 2.763 0.737 1.00 0.00 H new ATOM 0 HE2 PHE A 59 4.788 3.105 4.980 1.00 0.00 H new ATOM 0 HZ PHE A 59 5.606 3.725 2.741 1.00 0.00 H new ATOM 889 N LEU A 60 2.982 -1.578 5.227 1.00 0.00 N ATOM 890 CA LEU A 60 4.077 -1.862 6.148 1.00 0.00 C ATOM 891 C LEU A 60 4.853 -3.098 5.707 1.00 0.00 C ATOM 892 O LEU A 60 6.067 -3.182 5.896 1.00 0.00 O ATOM 893 CB LEU A 60 3.539 -2.063 7.566 1.00 0.00 C ATOM 894 CG LEU A 60 3.368 -0.796 8.405 1.00 0.00 C ATOM 895 CD1 LEU A 60 4.679 -0.029 8.487 1.00 0.00 C ATOM 896 CD2 LEU A 60 2.269 0.083 7.826 1.00 0.00 C ATOM 0 H LEU A 60 2.074 -1.458 5.676 1.00 0.00 H new ATOM 0 HA LEU A 60 4.755 -1.008 6.141 1.00 0.00 H new ATOM 0 HB2 LEU A 60 2.573 -2.563 7.499 1.00 0.00 H new ATOM 0 HB3 LEU A 60 4.211 -2.738 8.096 1.00 0.00 H new ATOM 0 HG LEU A 60 3.078 -1.088 9.414 1.00 0.00 H new ATOM 0 HD11 LEU A 60 4.538 0.869 9.088 1.00 0.00 H new ATOM 0 HD12 LEU A 60 5.440 -0.658 8.948 1.00 0.00 H new ATOM 0 HD13 LEU A 60 4.999 0.252 7.484 1.00 0.00 H new ATOM 0 HD21 LEU A 60 2.161 0.980 8.436 1.00 0.00 H new ATOM 0 HD22 LEU A 60 2.529 0.367 6.806 1.00 0.00 H new ATOM 0 HD23 LEU A 60 1.328 -0.467 7.821 1.00 0.00 H new