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 Set 1.1: A 41 ASN : amide:sc= -0.215 K(o=-0.87,f=-1.9) USER MOD Set 1.2: A 52 GLN : amide:sc= -0.653 X(o=-0.87,f=-0.55) USER MOD Set 2.1: A 26 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 58 HIS : no HD1:sc= -0.784 X(o=-0.78,f=-0.35) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.236 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 35 MET CE :methyl -168:sc= 0 (180deg=-0.156) 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 42 LYS NZ :NH3+ -106:sc= -1.22 (180deg=-2.17) USER MOD Single : A 44 SER OG : rot -53:sc= 0.575 USER MOD Single : A 46 HIS : no HE2:sc= -5.76! C(o=-5.8!,f=-7.2!) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc=-0.000613 USER MOD Single : A 55 CYS SG : rot 73:sc= -1.74 USER MOD ----------------------------------------------------------------- ATOM 272 N THR A 22 -3.983 -9.546 -3.843 1.00 0.00 N ATOM 273 CA THR A 22 -3.676 -9.938 -5.212 1.00 0.00 C ATOM 274 C THR A 22 -2.918 -8.836 -5.943 1.00 0.00 C ATOM 275 O THR A 22 -3.169 -7.651 -5.729 1.00 0.00 O ATOM 276 CB THR A 22 -4.956 -10.274 -6.000 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.938 -9.252 -5.799 1.00 0.00 O ATOM 278 CG2 THR A 22 -5.521 -11.619 -5.567 1.00 0.00 C ATOM 0 HA THR A 22 -3.050 -10.828 -5.153 1.00 0.00 H new ATOM 0 HB THR A 22 -4.700 -10.329 -7.058 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.748 -9.473 -6.304 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.425 -11.835 -6.137 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.782 -12.400 -5.749 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.762 -11.588 -4.504 1.00 0.00 H new ATOM 286 N GLU A 23 -1.989 -9.235 -6.807 1.00 0.00 N ATOM 287 CA GLU A 23 -1.195 -8.279 -7.569 1.00 0.00 C ATOM 288 C GLU A 23 -2.024 -7.052 -7.935 1.00 0.00 C ATOM 289 O GLU A 23 -1.530 -5.925 -7.904 1.00 0.00 O ATOM 290 CB GLU A 23 -0.647 -8.935 -8.838 1.00 0.00 C ATOM 291 CG GLU A 23 0.160 -7.990 -9.712 1.00 0.00 C ATOM 292 CD GLU A 23 -0.697 -7.256 -10.725 1.00 0.00 C ATOM 293 OE1 GLU A 23 -1.016 -7.853 -11.774 1.00 0.00 O ATOM 294 OE2 GLU A 23 -1.049 -6.086 -10.468 1.00 0.00 O ATOM 0 H GLU A 23 -1.768 -10.213 -6.996 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.361 -7.959 -6.944 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.020 -9.782 -8.558 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -1.479 -9.333 -9.419 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.671 -7.264 -9.080 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.931 -8.555 -10.236 1.00 0.00 H new ATOM 301 N GLN A 24 -3.286 -7.280 -8.283 1.00 0.00 N ATOM 302 CA GLN A 24 -4.184 -6.193 -8.657 1.00 0.00 C ATOM 303 C GLN A 24 -4.343 -5.200 -7.510 1.00 0.00 C ATOM 304 O GLN A 24 -4.192 -3.993 -7.698 1.00 0.00 O ATOM 305 CB GLN A 24 -5.551 -6.749 -9.060 1.00 0.00 C ATOM 306 CG GLN A 24 -6.468 -5.711 -9.687 1.00 0.00 C ATOM 307 CD GLN A 24 -7.935 -6.074 -9.557 1.00 0.00 C ATOM 308 OE1 GLN A 24 -8.292 -7.250 -9.495 1.00 0.00 O ATOM 309 NE2 GLN A 24 -8.794 -5.062 -9.515 1.00 0.00 N ATOM 0 H GLN A 24 -3.710 -8.207 -8.314 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.747 -5.670 -9.508 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.408 -7.568 -9.765 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.038 -7.168 -8.179 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.293 -4.744 -9.214 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.217 -5.600 -10.742 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.454 -4.102 -9.570 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.794 -5.245 -9.428 1.00 0.00 H new ATOM 318 N GLU A 25 -4.649 -5.717 -6.324 1.00 0.00 N ATOM 319 CA GLU A 25 -4.830 -4.874 -5.148 1.00 0.00 C ATOM 320 C GLU A 25 -3.555 -4.097 -4.835 1.00 0.00 C ATOM 321 O GLU A 25 -3.576 -2.873 -4.700 1.00 0.00 O ATOM 322 CB GLU A 25 -5.232 -5.724 -3.941 1.00 0.00 C ATOM 323 CG GLU A 25 -6.598 -6.375 -4.083 1.00 0.00 C ATOM 324 CD GLU A 25 -7.059 -7.046 -2.804 1.00 0.00 C ATOM 325 OE1 GLU A 25 -6.732 -8.236 -2.608 1.00 0.00 O ATOM 326 OE2 GLU A 25 -7.748 -6.384 -2.000 1.00 0.00 O ATOM 0 H GLU A 25 -4.777 -6.714 -6.152 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.626 -4.161 -5.362 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.483 -6.501 -3.789 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.228 -5.098 -3.049 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.328 -5.620 -4.376 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.563 -7.113 -4.884 1.00 0.00 H new ATOM 333 N THR A 26 -2.443 -4.817 -4.719 1.00 0.00 N ATOM 334 CA THR A 26 -1.158 -4.197 -4.420 1.00 0.00 C ATOM 335 C THR A 26 -1.004 -2.871 -5.155 1.00 0.00 C ATOM 336 O THR A 26 -0.683 -1.847 -4.549 1.00 0.00 O ATOM 337 CB THR A 26 0.014 -5.122 -4.800 1.00 0.00 C ATOM 338 OG1 THR A 26 -0.092 -6.362 -4.093 1.00 0.00 O ATOM 339 CG2 THR A 26 1.348 -4.463 -4.483 1.00 0.00 C ATOM 0 H THR A 26 -2.407 -5.831 -4.828 1.00 0.00 H new ATOM 0 HA THR A 26 -1.135 -4.018 -3.345 1.00 0.00 H new ATOM 0 HB THR A 26 -0.034 -5.311 -5.872 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.656 -6.945 -4.341 1.00 0.00 H new ATOM 0 HG21 THR A 26 2.161 -5.135 -4.760 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.438 -3.534 -5.046 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.403 -4.248 -3.416 1.00 0.00 H new ATOM 347 N LEU A 27 -1.233 -2.894 -6.463 1.00 0.00 N ATOM 348 CA LEU A 27 -1.120 -1.692 -7.281 1.00 0.00 C ATOM 349 C LEU A 27 -2.055 -0.598 -6.774 1.00 0.00 C ATOM 350 O LEU A 27 -1.617 0.507 -6.449 1.00 0.00 O ATOM 351 CB LEU A 27 -1.438 -2.014 -8.742 1.00 0.00 C ATOM 352 CG LEU A 27 -0.256 -2.461 -9.603 1.00 0.00 C ATOM 353 CD1 LEU A 27 -0.746 -3.062 -10.911 1.00 0.00 C ATOM 354 CD2 LEU A 27 0.682 -1.293 -9.870 1.00 0.00 C ATOM 0 H LEU A 27 -1.498 -3.732 -6.980 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.095 -1.329 -7.210 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.195 -2.798 -8.764 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.882 -1.130 -9.200 1.00 0.00 H new ATOM 0 HG LEU A 27 0.296 -3.227 -9.058 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.109 -3.374 -11.511 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.377 -3.926 -10.701 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.322 -2.317 -11.460 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.517 -1.630 -10.484 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.141 -0.505 -10.394 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.060 -0.907 -8.924 1.00 0.00 H new ATOM 366 N LEU A 28 -3.344 -0.913 -6.707 1.00 0.00 N ATOM 367 CA LEU A 28 -4.341 0.042 -6.237 1.00 0.00 C ATOM 368 C LEU A 28 -3.838 0.795 -5.010 1.00 0.00 C ATOM 369 O LEU A 28 -3.864 2.026 -4.970 1.00 0.00 O ATOM 370 CB LEU A 28 -5.650 -0.678 -5.907 1.00 0.00 C ATOM 371 CG LEU A 28 -6.424 -1.243 -7.098 1.00 0.00 C ATOM 372 CD1 LEU A 28 -7.451 -2.264 -6.632 1.00 0.00 C ATOM 373 CD2 LEU A 28 -7.099 -0.122 -7.876 1.00 0.00 C ATOM 0 H LEU A 28 -3.723 -1.822 -6.972 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.521 0.763 -7.034 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.428 -1.496 -5.222 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.299 0.017 -5.374 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.718 -1.744 -7.760 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.992 -2.655 -7.494 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.944 -3.082 -6.120 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.153 -1.787 -5.948 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.645 -0.543 -8.720 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.792 0.408 -7.223 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.343 0.573 -8.243 1.00 0.00 H new ATOM 385 N LEU A 29 -3.379 0.049 -4.012 1.00 0.00 N ATOM 386 CA LEU A 29 -2.867 0.646 -2.783 1.00 0.00 C ATOM 387 C LEU A 29 -1.895 1.781 -3.093 1.00 0.00 C ATOM 388 O LEU A 29 -1.965 2.854 -2.492 1.00 0.00 O ATOM 389 CB LEU A 29 -2.174 -0.415 -1.927 1.00 0.00 C ATOM 390 CG LEU A 29 -1.530 0.082 -0.632 1.00 0.00 C ATOM 391 CD1 LEU A 29 -2.597 0.471 0.379 1.00 0.00 C ATOM 392 CD2 LEU A 29 -0.606 -0.979 -0.054 1.00 0.00 C ATOM 0 H LEU A 29 -3.351 -0.970 -4.029 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.711 1.056 -2.228 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.905 -1.183 -1.674 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.404 -0.894 -2.531 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.935 0.967 -0.861 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.120 0.822 1.294 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.218 1.266 -0.035 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.219 -0.396 0.603 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.157 -0.608 0.867 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.178 -1.882 0.160 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.180 -1.209 -0.774 1.00 0.00 H new ATOM 404 N LEU A 30 -0.991 1.537 -4.035 1.00 0.00 N ATOM 405 CA LEU A 30 -0.005 2.539 -4.427 1.00 0.00 C ATOM 406 C LEU A 30 -0.679 3.732 -5.097 1.00 0.00 C ATOM 407 O LEU A 30 -0.484 4.876 -4.689 1.00 0.00 O ATOM 408 CB LEU A 30 1.027 1.924 -5.373 1.00 0.00 C ATOM 409 CG LEU A 30 1.780 0.703 -4.843 1.00 0.00 C ATOM 410 CD1 LEU A 30 2.606 0.064 -5.948 1.00 0.00 C ATOM 411 CD2 LEU A 30 2.666 1.091 -3.668 1.00 0.00 C ATOM 0 H LEU A 30 -0.920 0.655 -4.542 1.00 0.00 H new ATOM 0 HA LEU A 30 0.500 2.889 -3.527 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.521 1.641 -6.296 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.756 2.692 -5.631 1.00 0.00 H new ATOM 0 HG LEU A 30 1.050 -0.027 -4.495 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.135 -0.803 -5.552 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.948 -0.251 -6.758 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.328 0.787 -6.327 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.194 0.210 -3.304 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.389 1.840 -3.990 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.050 1.501 -2.868 1.00 0.00 H new ATOM 423 N GLU A 31 -1.474 3.455 -6.126 1.00 0.00 N ATOM 424 CA GLU A 31 -2.177 4.507 -6.851 1.00 0.00 C ATOM 425 C GLU A 31 -2.710 5.567 -5.892 1.00 0.00 C ATOM 426 O GLU A 31 -2.478 6.761 -6.079 1.00 0.00 O ATOM 427 CB GLU A 31 -3.331 3.913 -7.663 1.00 0.00 C ATOM 428 CG GLU A 31 -3.760 4.780 -8.835 1.00 0.00 C ATOM 429 CD GLU A 31 -4.769 4.091 -9.732 1.00 0.00 C ATOM 430 OE1 GLU A 31 -4.657 2.861 -9.917 1.00 0.00 O ATOM 431 OE2 GLU A 31 -5.672 4.782 -10.249 1.00 0.00 O ATOM 0 H GLU A 31 -1.647 2.513 -6.476 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.468 4.980 -7.531 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -3.035 2.933 -8.036 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -4.186 3.758 -7.004 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -4.189 5.708 -8.457 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -2.882 5.050 -9.422 1.00 0.00 H new ATOM 438 N ALA A 32 -3.425 5.121 -4.864 1.00 0.00 N ATOM 439 CA ALA A 32 -3.989 6.031 -3.874 1.00 0.00 C ATOM 440 C ALA A 32 -2.896 6.644 -3.006 1.00 0.00 C ATOM 441 O ALA A 32 -2.939 7.832 -2.683 1.00 0.00 O ATOM 442 CB ALA A 32 -5.007 5.303 -3.008 1.00 0.00 C ATOM 0 H ALA A 32 -3.627 4.136 -4.695 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.491 6.840 -4.405 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.420 5.994 -2.273 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.810 4.918 -3.636 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.521 4.474 -2.493 1.00 0.00 H new ATOM 448 N LEU A 33 -1.917 5.828 -2.632 1.00 0.00 N ATOM 449 CA LEU A 33 -0.811 6.291 -1.800 1.00 0.00 C ATOM 450 C LEU A 33 -0.195 7.564 -2.372 1.00 0.00 C ATOM 451 O LEU A 33 0.511 8.291 -1.674 1.00 0.00 O ATOM 452 CB LEU A 33 0.256 5.202 -1.683 1.00 0.00 C ATOM 453 CG LEU A 33 0.086 4.216 -0.527 1.00 0.00 C ATOM 454 CD1 LEU A 33 1.086 3.076 -0.645 1.00 0.00 C ATOM 455 CD2 LEU A 33 0.241 4.928 0.809 1.00 0.00 C ATOM 0 H LEU A 33 -1.866 4.843 -2.891 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.204 6.514 -0.808 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.274 4.638 -2.615 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.229 5.684 -1.583 1.00 0.00 H new ATOM 0 HG LEU A 33 -0.919 3.797 -0.578 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.949 2.385 0.187 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.927 2.548 -1.585 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.099 3.477 -0.621 1.00 0.00 H new ATOM 0 HD21 LEU A 33 0.117 4.211 1.620 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.233 5.376 0.870 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.515 5.708 0.896 1.00 0.00 H new ATOM 467 N GLU A 34 -0.469 7.827 -3.646 1.00 0.00 N ATOM 468 CA GLU A 34 0.058 9.013 -4.310 1.00 0.00 C ATOM 469 C GLU A 34 -0.862 10.211 -4.096 1.00 0.00 C ATOM 470 O GLU A 34 -0.403 11.319 -3.820 1.00 0.00 O ATOM 471 CB GLU A 34 0.232 8.751 -5.808 1.00 0.00 C ATOM 472 CG GLU A 34 1.512 8.008 -6.151 1.00 0.00 C ATOM 473 CD GLU A 34 1.752 6.812 -5.250 1.00 0.00 C ATOM 474 OE1 GLU A 34 1.968 7.016 -4.037 1.00 0.00 O ATOM 475 OE2 GLU A 34 1.724 5.672 -5.759 1.00 0.00 O ATOM 0 H GLU A 34 -1.052 7.235 -4.238 1.00 0.00 H new ATOM 0 HA GLU A 34 1.030 9.241 -3.873 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -0.620 8.175 -6.169 1.00 0.00 H new ATOM 0 HB3 GLU A 34 0.221 9.703 -6.339 1.00 0.00 H new ATOM 0 HG2 GLU A 34 1.467 7.674 -7.188 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.357 8.692 -6.073 1.00 0.00 H new ATOM 482 N MET A 35 -2.165 9.980 -4.226 1.00 0.00 N ATOM 483 CA MET A 35 -3.150 11.039 -4.046 1.00 0.00 C ATOM 484 C MET A 35 -3.572 11.147 -2.584 1.00 0.00 C ATOM 485 O MET A 35 -3.419 12.197 -1.959 1.00 0.00 O ATOM 486 CB MET A 35 -4.376 10.780 -4.924 1.00 0.00 C ATOM 487 CG MET A 35 -4.072 10.804 -6.414 1.00 0.00 C ATOM 488 SD MET A 35 -5.547 10.591 -7.427 1.00 0.00 S ATOM 489 CE MET A 35 -5.917 8.864 -7.129 1.00 0.00 C ATOM 0 H MET A 35 -2.562 9.069 -4.455 1.00 0.00 H new ATOM 0 HA MET A 35 -2.691 11.981 -4.344 1.00 0.00 H new ATOM 0 HB2 MET A 35 -4.801 9.811 -4.664 1.00 0.00 H new ATOM 0 HB3 MET A 35 -5.135 11.530 -4.704 1.00 0.00 H new ATOM 0 HG2 MET A 35 -3.595 11.750 -6.668 1.00 0.00 H new ATOM 0 HG3 MET A 35 -3.358 10.014 -6.648 1.00 0.00 H new ATOM 0 HE1 MET A 35 -6.668 8.524 -7.843 1.00 0.00 H new ATOM 0 HE2 MET A 35 -5.010 8.272 -7.247 1.00 0.00 H new ATOM 0 HE3 MET A 35 -6.299 8.743 -6.115 1.00 0.00 H new ATOM 499 N TYR A 36 -4.104 10.056 -2.044 1.00 0.00 N ATOM 500 CA TYR A 36 -4.550 10.029 -0.657 1.00 0.00 C ATOM 501 C TYR A 36 -3.467 9.456 0.253 1.00 0.00 C ATOM 502 O TYR A 36 -3.760 8.754 1.222 1.00 0.00 O ATOM 503 CB TYR A 36 -5.831 9.203 -0.527 1.00 0.00 C ATOM 504 CG TYR A 36 -6.839 9.473 -1.620 1.00 0.00 C ATOM 505 CD1 TYR A 36 -7.252 10.769 -1.907 1.00 0.00 C ATOM 506 CD2 TYR A 36 -7.381 8.433 -2.366 1.00 0.00 C ATOM 507 CE1 TYR A 36 -8.173 11.021 -2.905 1.00 0.00 C ATOM 508 CE2 TYR A 36 -8.302 8.676 -3.367 1.00 0.00 C ATOM 509 CZ TYR A 36 -8.695 9.971 -3.632 1.00 0.00 C ATOM 510 OH TYR A 36 -9.613 10.217 -4.627 1.00 0.00 O ATOM 0 H TYR A 36 -4.237 9.178 -2.547 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.754 11.054 -0.348 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.573 8.144 -0.536 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.291 9.411 0.439 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.846 11.593 -1.340 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -7.077 7.417 -2.160 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -8.483 12.034 -3.115 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -8.712 7.856 -3.939 1.00 0.00 H new ATOM 0 HH TYR A 36 -9.880 9.370 -5.042 1.00 0.00 H new ATOM 520 N LYS A 37 -2.214 9.761 -0.066 1.00 0.00 N ATOM 521 CA LYS A 37 -1.085 9.279 0.721 1.00 0.00 C ATOM 522 C LYS A 37 -1.447 9.203 2.201 1.00 0.00 C ATOM 523 O LYS A 37 -1.344 8.145 2.822 1.00 0.00 O ATOM 524 CB LYS A 37 0.126 10.195 0.528 1.00 0.00 C ATOM 525 CG LYS A 37 1.329 9.797 1.364 1.00 0.00 C ATOM 526 CD LYS A 37 2.524 10.694 1.086 1.00 0.00 C ATOM 527 CE LYS A 37 3.697 10.358 1.993 1.00 0.00 C ATOM 528 NZ LYS A 37 4.707 11.452 2.022 1.00 0.00 N ATOM 0 H LYS A 37 -1.954 10.340 -0.865 1.00 0.00 H new ATOM 0 HA LYS A 37 -0.834 8.277 0.374 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.409 10.192 -0.525 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.158 11.217 0.779 1.00 0.00 H new ATOM 0 HG2 LYS A 37 1.072 9.850 2.422 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.594 8.761 1.152 1.00 0.00 H new ATOM 0 HD2 LYS A 37 2.826 10.587 0.044 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.239 11.736 1.229 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.333 10.173 3.004 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.169 9.437 1.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 5.491 11.184 2.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.073 11.612 1.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.264 12.325 2.373 1.00 0.00 H new ATOM 542 N ASP A 38 -1.871 10.331 2.760 1.00 0.00 N ATOM 543 CA ASP A 38 -2.251 10.392 4.167 1.00 0.00 C ATOM 544 C ASP A 38 -3.723 10.034 4.349 1.00 0.00 C ATOM 545 O ASP A 38 -4.074 9.228 5.210 1.00 0.00 O ATOM 546 CB ASP A 38 -1.979 11.787 4.731 1.00 0.00 C ATOM 547 CG ASP A 38 -2.393 12.889 3.776 1.00 0.00 C ATOM 548 OD1 ASP A 38 -1.654 13.136 2.800 1.00 0.00 O ATOM 549 OD2 ASP A 38 -3.456 13.504 4.004 1.00 0.00 O ATOM 0 H ASP A 38 -1.960 11.216 2.260 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.649 9.665 4.712 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -2.515 11.906 5.672 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -0.917 11.884 4.955 1.00 0.00 H new ATOM 554 N ASP A 39 -4.578 10.640 3.533 1.00 0.00 N ATOM 555 CA ASP A 39 -6.013 10.386 3.603 1.00 0.00 C ATOM 556 C ASP A 39 -6.307 8.894 3.479 1.00 0.00 C ATOM 557 O ASP A 39 -6.618 8.401 2.395 1.00 0.00 O ATOM 558 CB ASP A 39 -6.743 11.156 2.502 1.00 0.00 C ATOM 559 CG ASP A 39 -7.117 12.562 2.928 1.00 0.00 C ATOM 560 OD1 ASP A 39 -6.235 13.445 2.895 1.00 0.00 O ATOM 561 OD2 ASP A 39 -8.291 12.778 3.295 1.00 0.00 O ATOM 0 H ASP A 39 -4.303 11.311 2.815 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.371 10.729 4.574 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.110 11.204 1.616 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.645 10.613 2.220 1.00 0.00 H new ATOM 566 N TRP A 40 -6.205 8.182 4.595 1.00 0.00 N ATOM 567 CA TRP A 40 -6.460 6.746 4.611 1.00 0.00 C ATOM 568 C TRP A 40 -7.927 6.450 4.324 1.00 0.00 C ATOM 569 O TRP A 40 -8.248 5.535 3.566 1.00 0.00 O ATOM 570 CB TRP A 40 -6.062 6.152 5.963 1.00 0.00 C ATOM 571 CG TRP A 40 -4.583 6.164 6.206 1.00 0.00 C ATOM 572 CD1 TRP A 40 -3.892 7.018 7.018 1.00 0.00 C ATOM 573 CD2 TRP A 40 -3.613 5.283 5.629 1.00 0.00 C ATOM 574 NE1 TRP A 40 -2.551 6.721 6.981 1.00 0.00 N ATOM 575 CE2 TRP A 40 -2.354 5.660 6.137 1.00 0.00 C ATOM 576 CE3 TRP A 40 -3.685 4.212 4.735 1.00 0.00 C ATOM 577 CZ2 TRP A 40 -1.180 5.003 5.778 1.00 0.00 C ATOM 578 CZ3 TRP A 40 -2.518 3.561 4.380 1.00 0.00 C ATOM 579 CH2 TRP A 40 -1.280 3.958 4.901 1.00 0.00 C ATOM 0 H TRP A 40 -5.948 8.575 5.500 1.00 0.00 H new ATOM 0 HA TRP A 40 -5.857 6.286 3.828 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -6.558 6.710 6.757 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -6.424 5.126 6.021 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.335 7.810 7.603 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.821 7.211 7.498 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -4.635 3.898 4.328 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.224 5.308 6.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.562 2.732 3.689 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.387 3.429 4.604 1.00 0.00 H new ATOM 590 N ASN A 41 -8.814 7.229 4.934 1.00 0.00 N ATOM 591 CA ASN A 41 -10.249 7.049 4.743 1.00 0.00 C ATOM 592 C ASN A 41 -10.571 6.759 3.280 1.00 0.00 C ATOM 593 O ASN A 41 -11.335 5.845 2.970 1.00 0.00 O ATOM 594 CB ASN A 41 -11.007 8.295 5.206 1.00 0.00 C ATOM 595 CG ASN A 41 -12.396 7.969 5.720 1.00 0.00 C ATOM 596 OD1 ASN A 41 -12.927 6.888 5.464 1.00 0.00 O ATOM 597 ND2 ASN A 41 -12.991 8.906 6.449 1.00 0.00 N ATOM 0 H ASN A 41 -8.565 7.991 5.565 1.00 0.00 H new ATOM 0 HA ASN A 41 -10.566 6.196 5.343 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -10.439 8.791 5.993 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -11.085 8.998 4.377 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -13.926 8.744 6.822 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -12.513 9.787 6.636 1.00 0.00 H new ATOM 604 N LYS A 42 -9.982 7.544 2.384 1.00 0.00 N ATOM 605 CA LYS A 42 -10.203 7.372 0.953 1.00 0.00 C ATOM 606 C LYS A 42 -9.453 6.152 0.429 1.00 0.00 C ATOM 607 O LYS A 42 -9.989 5.371 -0.358 1.00 0.00 O ATOM 608 CB LYS A 42 -9.757 8.623 0.193 1.00 0.00 C ATOM 609 CG LYS A 42 -10.858 9.656 0.022 1.00 0.00 C ATOM 610 CD LYS A 42 -11.636 9.434 -1.264 1.00 0.00 C ATOM 611 CE LYS A 42 -12.494 8.180 -1.187 1.00 0.00 C ATOM 612 NZ LYS A 42 -13.405 8.203 -0.010 1.00 0.00 N ATOM 0 H LYS A 42 -9.348 8.306 2.624 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.270 7.217 0.792 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.920 9.080 0.722 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.390 8.329 -0.790 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -11.538 9.608 0.873 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -10.423 10.655 0.017 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -12.270 10.298 -1.461 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -10.942 9.351 -2.101 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -13.082 8.086 -2.100 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -11.850 7.302 -1.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -13.053 7.545 0.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -13.440 9.165 0.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -14.360 7.915 -0.304 1.00 0.00 H new ATOM 626 N VAL A 43 -8.210 5.992 0.872 1.00 0.00 N ATOM 627 CA VAL A 43 -7.387 4.865 0.449 1.00 0.00 C ATOM 628 C VAL A 43 -8.170 3.559 0.512 1.00 0.00 C ATOM 629 O VAL A 43 -8.212 2.801 -0.458 1.00 0.00 O ATOM 630 CB VAL A 43 -6.123 4.735 1.321 1.00 0.00 C ATOM 631 CG1 VAL A 43 -5.436 3.401 1.070 1.00 0.00 C ATOM 632 CG2 VAL A 43 -5.172 5.892 1.056 1.00 0.00 C ATOM 0 H VAL A 43 -7.751 6.628 1.524 1.00 0.00 H new ATOM 0 HA VAL A 43 -7.091 5.059 -0.582 1.00 0.00 H new ATOM 0 HB VAL A 43 -6.420 4.772 2.369 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.546 3.327 1.694 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.119 2.588 1.315 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.150 3.331 0.021 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.285 5.784 1.680 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.879 5.889 0.006 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -5.669 6.833 1.292 1.00 0.00 H new ATOM 642 N SER A 44 -8.791 3.301 1.658 1.00 0.00 N ATOM 643 CA SER A 44 -9.572 2.084 1.849 1.00 0.00 C ATOM 644 C SER A 44 -10.663 1.967 0.789 1.00 0.00 C ATOM 645 O SER A 44 -11.061 0.865 0.413 1.00 0.00 O ATOM 646 CB SER A 44 -10.197 2.068 3.245 1.00 0.00 C ATOM 647 OG SER A 44 -11.135 3.119 3.396 1.00 0.00 O ATOM 0 H SER A 44 -8.769 3.919 2.469 1.00 0.00 H new ATOM 0 HA SER A 44 -8.901 1.231 1.750 1.00 0.00 H new ATOM 0 HB2 SER A 44 -10.689 1.110 3.416 1.00 0.00 H new ATOM 0 HB3 SER A 44 -9.415 2.163 3.998 1.00 0.00 H new ATOM 0 HG SER A 44 -10.713 3.971 3.157 1.00 0.00 H new ATOM 653 N GLU A 45 -11.141 3.112 0.312 1.00 0.00 N ATOM 654 CA GLU A 45 -12.187 3.138 -0.704 1.00 0.00 C ATOM 655 C GLU A 45 -11.599 2.923 -2.096 1.00 0.00 C ATOM 656 O GLU A 45 -12.171 2.211 -2.921 1.00 0.00 O ATOM 657 CB GLU A 45 -12.942 4.468 -0.657 1.00 0.00 C ATOM 658 CG GLU A 45 -13.753 4.663 0.613 1.00 0.00 C ATOM 659 CD GLU A 45 -14.703 3.512 0.881 1.00 0.00 C ATOM 660 OE1 GLU A 45 -15.450 3.133 -0.046 1.00 0.00 O ATOM 661 OE2 GLU A 45 -14.700 2.991 2.015 1.00 0.00 O ATOM 0 H GLU A 45 -10.821 4.033 0.612 1.00 0.00 H new ATOM 0 HA GLU A 45 -12.883 2.326 -0.493 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.227 5.285 -0.751 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -13.609 4.528 -1.517 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -13.075 4.774 1.459 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -14.323 5.589 0.537 1.00 0.00 H new ATOM 668 N HIS A 46 -10.452 3.546 -2.350 1.00 0.00 N ATOM 669 CA HIS A 46 -9.785 3.423 -3.641 1.00 0.00 C ATOM 670 C HIS A 46 -9.606 1.957 -4.024 1.00 0.00 C ATOM 671 O HIS A 46 -9.966 1.544 -5.126 1.00 0.00 O ATOM 672 CB HIS A 46 -8.426 4.122 -3.605 1.00 0.00 C ATOM 673 CG HIS A 46 -7.559 3.808 -4.786 1.00 0.00 C ATOM 674 ND1 HIS A 46 -7.416 4.657 -5.862 1.00 0.00 N ATOM 675 CD2 HIS A 46 -6.786 2.729 -5.054 1.00 0.00 C ATOM 676 CE1 HIS A 46 -6.594 4.115 -6.743 1.00 0.00 C ATOM 677 NE2 HIS A 46 -6.198 2.944 -6.276 1.00 0.00 N ATOM 0 H HIS A 46 -9.966 4.141 -1.679 1.00 0.00 H new ATOM 0 HA HIS A 46 -10.412 3.902 -4.393 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.582 5.200 -3.556 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -7.902 3.834 -2.693 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -7.874 5.563 -5.963 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -6.656 1.861 -4.424 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.297 4.554 -7.684 1.00 0.00 H new ATOM 686 N VAL A 47 -9.048 1.175 -3.105 1.00 0.00 N ATOM 687 CA VAL A 47 -8.822 -0.245 -3.346 1.00 0.00 C ATOM 688 C VAL A 47 -10.116 -0.949 -3.740 1.00 0.00 C ATOM 689 O VAL A 47 -10.238 -1.472 -4.847 1.00 0.00 O ATOM 690 CB VAL A 47 -8.231 -0.938 -2.104 1.00 0.00 C ATOM 691 CG1 VAL A 47 -7.985 -2.414 -2.381 1.00 0.00 C ATOM 692 CG2 VAL A 47 -6.947 -0.248 -1.669 1.00 0.00 C ATOM 0 H VAL A 47 -8.744 1.501 -2.187 1.00 0.00 H new ATOM 0 HA VAL A 47 -8.109 -0.317 -4.167 1.00 0.00 H new ATOM 0 HB VAL A 47 -8.952 -0.861 -1.290 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -7.567 -2.886 -1.492 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -8.927 -2.897 -2.640 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -7.284 -2.517 -3.210 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -6.543 -0.751 -0.790 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -6.218 -0.291 -2.479 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -7.158 0.793 -1.426 1.00 0.00 H new ATOM 702 N GLY A 48 -11.081 -0.957 -2.825 1.00 0.00 N ATOM 703 CA GLY A 48 -12.354 -1.599 -3.096 1.00 0.00 C ATOM 704 C GLY A 48 -12.738 -2.600 -2.024 1.00 0.00 C ATOM 705 O GLY A 48 -13.726 -2.412 -1.315 1.00 0.00 O ATOM 0 H GLY A 48 -11.004 -0.531 -1.902 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.131 -0.839 -3.174 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -12.304 -2.105 -4.060 1.00 0.00 H new ATOM 709 N SER A 49 -11.955 -3.668 -1.906 1.00 0.00 N ATOM 710 CA SER A 49 -12.221 -4.706 -0.917 1.00 0.00 C ATOM 711 C SER A 49 -11.188 -4.665 0.205 1.00 0.00 C ATOM 712 O SER A 49 -10.580 -5.681 0.541 1.00 0.00 O ATOM 713 CB SER A 49 -12.217 -6.084 -1.580 1.00 0.00 C ATOM 714 OG SER A 49 -13.075 -6.111 -2.707 1.00 0.00 O ATOM 0 H SER A 49 -11.131 -3.837 -2.483 1.00 0.00 H new ATOM 0 HA SER A 49 -13.205 -4.521 -0.487 1.00 0.00 H new ATOM 0 HB2 SER A 49 -11.203 -6.341 -1.885 1.00 0.00 H new ATOM 0 HB3 SER A 49 -12.534 -6.838 -0.860 1.00 0.00 H new ATOM 0 HG SER A 49 -13.053 -7.002 -3.114 1.00 0.00 H new ATOM 720 N ARG A 50 -10.996 -3.482 0.781 1.00 0.00 N ATOM 721 CA ARG A 50 -10.036 -3.307 1.864 1.00 0.00 C ATOM 722 C ARG A 50 -10.457 -2.164 2.784 1.00 0.00 C ATOM 723 O ARG A 50 -11.108 -1.213 2.352 1.00 0.00 O ATOM 724 CB ARG A 50 -8.641 -3.035 1.299 1.00 0.00 C ATOM 725 CG ARG A 50 -8.043 -4.218 0.555 1.00 0.00 C ATOM 726 CD ARG A 50 -7.675 -5.345 1.506 1.00 0.00 C ATOM 727 NE ARG A 50 -7.355 -6.580 0.794 1.00 0.00 N ATOM 728 CZ ARG A 50 -7.090 -7.731 1.402 1.00 0.00 C ATOM 729 NH1 ARG A 50 -7.108 -7.805 2.726 1.00 0.00 N ATOM 730 NH2 ARG A 50 -6.808 -8.811 0.685 1.00 0.00 N ATOM 0 H ARG A 50 -11.492 -2.631 0.516 1.00 0.00 H new ATOM 0 HA ARG A 50 -10.011 -4.228 2.446 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.692 -2.181 0.624 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -7.975 -2.757 2.116 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.756 -4.583 -0.184 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.156 -3.896 0.010 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.820 -5.044 2.111 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -8.503 -5.526 2.191 1.00 0.00 H new ATOM 0 HE ARG A 50 -7.334 -6.557 -0.226 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -7.326 -6.977 3.280 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -6.904 -8.690 3.190 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -6.795 -8.758 -0.334 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -6.605 -9.695 1.152 1.00 0.00 H new ATOM 744 N THR A 51 -10.080 -2.265 4.055 1.00 0.00 N ATOM 745 CA THR A 51 -10.419 -1.242 5.035 1.00 0.00 C ATOM 746 C THR A 51 -9.188 -0.439 5.440 1.00 0.00 C ATOM 747 O THR A 51 -8.063 -0.936 5.375 1.00 0.00 O ATOM 748 CB THR A 51 -11.052 -1.860 6.296 1.00 0.00 C ATOM 749 OG1 THR A 51 -11.468 -0.824 7.193 1.00 0.00 O ATOM 750 CG2 THR A 51 -10.068 -2.782 7.000 1.00 0.00 C ATOM 0 H THR A 51 -9.540 -3.045 4.429 1.00 0.00 H new ATOM 0 HA THR A 51 -11.143 -0.579 4.562 1.00 0.00 H new ATOM 0 HB THR A 51 -11.919 -2.446 5.990 1.00 0.00 H new ATOM 0 HG1 THR A 51 -11.871 -1.225 7.991 1.00 0.00 H new ATOM 0 HG21 THR A 51 -10.538 -3.206 7.887 1.00 0.00 H new ATOM 0 HG22 THR A 51 -9.776 -3.586 6.325 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.184 -2.215 7.293 1.00 0.00 H new ATOM 758 N GLN A 52 -9.408 0.803 5.859 1.00 0.00 N ATOM 759 CA GLN A 52 -8.315 1.674 6.274 1.00 0.00 C ATOM 760 C GLN A 52 -7.211 0.874 6.957 1.00 0.00 C ATOM 761 O GLN A 52 -6.072 0.846 6.491 1.00 0.00 O ATOM 762 CB GLN A 52 -8.832 2.761 7.218 1.00 0.00 C ATOM 763 CG GLN A 52 -9.846 3.693 6.575 1.00 0.00 C ATOM 764 CD GLN A 52 -10.581 4.545 7.591 1.00 0.00 C ATOM 765 OE1 GLN A 52 -10.093 4.772 8.698 1.00 0.00 O ATOM 766 NE2 GLN A 52 -11.763 5.023 7.218 1.00 0.00 N ATOM 0 H GLN A 52 -10.333 1.229 5.920 1.00 0.00 H new ATOM 0 HA GLN A 52 -7.900 2.144 5.383 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -9.286 2.288 8.089 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -7.988 3.349 7.579 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -9.337 4.342 5.863 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -10.568 3.104 6.010 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -12.130 4.810 6.290 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -12.304 5.603 7.859 1.00 0.00 H new ATOM 775 N ASP A 53 -7.556 0.224 8.064 1.00 0.00 N ATOM 776 CA ASP A 53 -6.594 -0.577 8.811 1.00 0.00 C ATOM 777 C ASP A 53 -5.809 -1.494 7.878 1.00 0.00 C ATOM 778 O ASP A 53 -4.596 -1.354 7.731 1.00 0.00 O ATOM 779 CB ASP A 53 -7.309 -1.407 9.878 1.00 0.00 C ATOM 780 CG ASP A 53 -8.384 -0.619 10.600 1.00 0.00 C ATOM 781 OD1 ASP A 53 -8.279 0.625 10.644 1.00 0.00 O ATOM 782 OD2 ASP A 53 -9.331 -1.245 11.121 1.00 0.00 O ATOM 0 H ASP A 53 -8.495 0.237 8.463 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.894 0.102 9.298 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -7.757 -2.284 9.412 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.579 -1.769 10.602 1.00 0.00 H new ATOM 787 N GLU A 54 -6.511 -2.433 7.251 1.00 0.00 N ATOM 788 CA GLU A 54 -5.879 -3.374 6.333 1.00 0.00 C ATOM 789 C GLU A 54 -4.874 -2.663 5.432 1.00 0.00 C ATOM 790 O GLU A 54 -3.708 -3.053 5.356 1.00 0.00 O ATOM 791 CB GLU A 54 -6.937 -4.078 5.481 1.00 0.00 C ATOM 792 CG GLU A 54 -7.786 -5.068 6.259 1.00 0.00 C ATOM 793 CD GLU A 54 -9.011 -5.520 5.487 1.00 0.00 C ATOM 794 OE1 GLU A 54 -8.854 -5.947 4.324 1.00 0.00 O ATOM 795 OE2 GLU A 54 -10.125 -5.445 6.045 1.00 0.00 O ATOM 0 H GLU A 54 -7.517 -2.562 7.362 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.346 -4.118 6.925 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.588 -3.328 5.033 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.443 -4.601 4.662 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -7.181 -5.938 6.514 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.101 -4.612 7.198 1.00 0.00 H new ATOM 802 N CYS A 55 -5.334 -1.620 4.751 1.00 0.00 N ATOM 803 CA CYS A 55 -4.476 -0.854 3.853 1.00 0.00 C ATOM 804 C CYS A 55 -3.169 -0.475 4.542 1.00 0.00 C ATOM 805 O CYS A 55 -2.084 -0.795 4.056 1.00 0.00 O ATOM 806 CB CYS A 55 -5.199 0.406 3.374 1.00 0.00 C ATOM 807 SG CYS A 55 -6.633 0.079 2.323 1.00 0.00 S ATOM 0 H CYS A 55 -6.296 -1.285 4.803 1.00 0.00 H new ATOM 0 HA CYS A 55 -4.243 -1.479 2.991 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.522 0.979 4.243 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -4.494 1.030 2.825 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.606 -0.387 3.049 1.00 0.00 H new ATOM 813 N ILE A 56 -3.281 0.211 5.675 1.00 0.00 N ATOM 814 CA ILE A 56 -2.108 0.634 6.430 1.00 0.00 C ATOM 815 C ILE A 56 -1.131 -0.520 6.620 1.00 0.00 C ATOM 816 O ILE A 56 0.072 -0.373 6.400 1.00 0.00 O ATOM 817 CB ILE A 56 -2.499 1.195 7.810 1.00 0.00 C ATOM 818 CG1 ILE A 56 -3.405 2.417 7.650 1.00 0.00 C ATOM 819 CG2 ILE A 56 -1.255 1.551 8.609 1.00 0.00 C ATOM 820 CD1 ILE A 56 -4.326 2.645 8.829 1.00 0.00 C ATOM 0 H ILE A 56 -4.172 0.485 6.090 1.00 0.00 H new ATOM 0 HA ILE A 56 -1.627 1.422 5.850 1.00 0.00 H new ATOM 0 HB ILE A 56 -3.049 0.428 8.355 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.785 3.302 7.507 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -4.005 2.299 6.748 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -1.548 1.946 9.582 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -0.645 0.659 8.749 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -0.679 2.304 8.070 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -4.939 3.528 8.647 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.971 1.776 8.960 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -3.732 2.796 9.731 1.00 0.00 H new ATOM 832 N LEU A 57 -1.655 -1.670 7.030 1.00 0.00 N ATOM 833 CA LEU A 57 -0.829 -2.853 7.248 1.00 0.00 C ATOM 834 C LEU A 57 -0.107 -3.258 5.967 1.00 0.00 C ATOM 835 O LEU A 57 1.123 -3.292 5.919 1.00 0.00 O ATOM 836 CB LEU A 57 -1.689 -4.014 7.752 1.00 0.00 C ATOM 837 CG LEU A 57 -2.592 -3.711 8.947 1.00 0.00 C ATOM 838 CD1 LEU A 57 -3.592 -4.837 9.160 1.00 0.00 C ATOM 839 CD2 LEU A 57 -1.760 -3.491 10.202 1.00 0.00 C ATOM 0 H LEU A 57 -2.648 -1.809 7.218 1.00 0.00 H new ATOM 0 HA LEU A 57 -0.081 -2.609 8.002 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.314 -4.361 6.929 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -1.029 -4.839 8.021 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.145 -2.796 8.736 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.226 -4.603 10.015 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.210 -4.948 8.269 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.057 -5.768 9.349 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.420 -3.276 11.043 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -1.180 -4.389 10.416 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.084 -2.650 10.048 1.00 0.00 H new ATOM 851 N HIS A 58 -0.880 -3.561 4.929 1.00 0.00 N ATOM 852 CA HIS A 58 -0.314 -3.961 3.646 1.00 0.00 C ATOM 853 C HIS A 58 0.851 -3.055 3.260 1.00 0.00 C ATOM 854 O HIS A 58 1.895 -3.527 2.810 1.00 0.00 O ATOM 855 CB HIS A 58 -1.387 -3.922 2.557 1.00 0.00 C ATOM 856 CG HIS A 58 -1.027 -4.707 1.333 1.00 0.00 C ATOM 857 ND1 HIS A 58 -0.277 -5.863 1.374 1.00 0.00 N ATOM 858 CD2 HIS A 58 -1.321 -4.498 0.029 1.00 0.00 C ATOM 859 CE1 HIS A 58 -0.123 -6.330 0.148 1.00 0.00 C ATOM 860 NE2 HIS A 58 -0.748 -5.519 -0.687 1.00 0.00 N ATOM 0 H HIS A 58 -1.899 -3.537 4.951 1.00 0.00 H new ATOM 0 HA HIS A 58 0.058 -4.981 3.743 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.321 -4.308 2.965 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.568 -2.885 2.274 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -1.899 -3.680 -0.374 1.00 0.00 H new ATOM 0 HE1 HIS A 58 0.421 -7.222 -0.125 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -0.797 -5.633 -1.699 1.00 0.00 H new ATOM 869 N PHE A 59 0.665 -1.751 3.438 1.00 0.00 N ATOM 870 CA PHE A 59 1.700 -0.778 3.107 1.00 0.00 C ATOM 871 C PHE A 59 3.020 -1.138 3.782 1.00 0.00 C ATOM 872 O PHE A 59 4.087 -1.049 3.172 1.00 0.00 O ATOM 873 CB PHE A 59 1.264 0.626 3.531 1.00 0.00 C ATOM 874 CG PHE A 59 2.291 1.684 3.244 1.00 0.00 C ATOM 875 CD1 PHE A 59 2.673 1.962 1.941 1.00 0.00 C ATOM 876 CD2 PHE A 59 2.874 2.400 4.277 1.00 0.00 C ATOM 877 CE1 PHE A 59 3.617 2.936 1.674 1.00 0.00 C ATOM 878 CE2 PHE A 59 3.818 3.375 4.015 1.00 0.00 C ATOM 879 CZ PHE A 59 4.191 3.642 2.712 1.00 0.00 C ATOM 0 H PHE A 59 -0.193 -1.344 3.810 1.00 0.00 H new ATOM 0 HA PHE A 59 1.848 -0.795 2.027 1.00 0.00 H new ATOM 0 HB2 PHE A 59 0.337 0.881 3.017 1.00 0.00 H new ATOM 0 HB3 PHE A 59 1.045 0.623 4.599 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.228 1.412 1.125 1.00 0.00 H new ATOM 0 HD2 PHE A 59 2.588 2.194 5.298 1.00 0.00 H new ATOM 0 HE1 PHE A 59 3.905 3.144 0.654 1.00 0.00 H new ATOM 0 HE2 PHE A 59 4.264 3.928 4.829 1.00 0.00 H new ATOM 0 HZ PHE A 59 4.930 4.402 2.506 1.00 0.00 H new ATOM 889 N LEU A 60 2.941 -1.545 5.044 1.00 0.00 N ATOM 890 CA LEU A 60 4.130 -1.919 5.803 1.00 0.00 C ATOM 891 C LEU A 60 4.451 -3.399 5.618 1.00 0.00 C ATOM 892 O LEU A 60 4.886 -4.071 6.553 1.00 0.00 O ATOM 893 CB LEU A 60 3.928 -1.611 7.288 1.00 0.00 C ATOM 894 CG LEU A 60 3.401 -0.214 7.618 1.00 0.00 C ATOM 895 CD1 LEU A 60 2.586 -0.241 8.902 1.00 0.00 C ATOM 896 CD2 LEU A 60 4.551 0.776 7.734 1.00 0.00 C ATOM 0 H LEU A 60 2.067 -1.625 5.563 1.00 0.00 H new ATOM 0 HA LEU A 60 4.970 -1.334 5.427 1.00 0.00 H new ATOM 0 HB2 LEU A 60 3.236 -2.345 7.700 1.00 0.00 H new ATOM 0 HB3 LEU A 60 4.880 -1.749 7.800 1.00 0.00 H new ATOM 0 HG LEU A 60 2.750 0.110 6.806 1.00 0.00 H new ATOM 0 HD11 LEU A 60 2.219 0.762 9.121 1.00 0.00 H new ATOM 0 HD12 LEU A 60 1.741 -0.919 8.782 1.00 0.00 H new ATOM 0 HD13 LEU A 60 3.213 -0.585 9.724 1.00 0.00 H new ATOM 0 HD21 LEU A 60 4.157 1.765 7.969 1.00 0.00 H new ATOM 0 HD22 LEU A 60 5.227 0.457 8.527 1.00 0.00 H new ATOM 0 HD23 LEU A 60 5.093 0.816 6.789 1.00 0.00 H new