USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=9 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 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.699 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 THR OG1 : 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= -0.181 X(o=-0.18,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 160:sc= 0.0764 (180deg=0.0141) USER MOD Single : A 44 SER OG : rot 180:sc= -0.0845 USER MOD Single : A 46 HIS : no HE2:sc= -2.58 K(o=-2.6,f=-3.6) USER MOD Single : A 49 SER OG : rot -50:sc= 0.596 USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.16 USER MOD Single : A 52 GLN : amide:sc= -1.36 K(o=-1.4,f=-4.3!) USER MOD Single : A 55 CYS SG : rot 120:sc= -1.56 USER MOD Single : A 58 HIS : no HD1:sc= -0.678 X(o=-0.68,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 272 N THR A 22 -4.027 -9.372 -4.193 1.00 0.00 N ATOM 273 CA THR A 22 -3.822 -9.779 -5.577 1.00 0.00 C ATOM 274 C THR A 22 -3.093 -8.697 -6.366 1.00 0.00 C ATOM 275 O THR A 22 -3.027 -7.545 -5.941 1.00 0.00 O ATOM 276 CB THR A 22 -5.159 -10.094 -6.274 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.986 -8.926 -6.300 1.00 0.00 O ATOM 278 CG2 THR A 22 -5.888 -11.222 -5.560 1.00 0.00 C ATOM 0 HA THR A 22 -3.211 -10.682 -5.554 1.00 0.00 H new ATOM 0 HB THR A 22 -4.945 -10.409 -7.295 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.833 -9.135 -6.746 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.829 -11.427 -6.070 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.268 -12.119 -5.568 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.090 -10.930 -4.529 1.00 0.00 H new ATOM 286 N GLU A 23 -2.549 -9.077 -7.518 1.00 0.00 N ATOM 287 CA GLU A 23 -1.825 -8.137 -8.366 1.00 0.00 C ATOM 288 C GLU A 23 -2.534 -6.787 -8.411 1.00 0.00 C ATOM 289 O GLU A 23 -1.901 -5.738 -8.284 1.00 0.00 O ATOM 290 CB GLU A 23 -1.684 -8.698 -9.783 1.00 0.00 C ATOM 291 CG GLU A 23 -0.545 -8.078 -10.573 1.00 0.00 C ATOM 292 CD GLU A 23 -0.631 -8.380 -12.057 1.00 0.00 C ATOM 293 OE1 GLU A 23 -0.526 -9.568 -12.427 1.00 0.00 O ATOM 294 OE2 GLU A 23 -0.803 -7.429 -12.847 1.00 0.00 O ATOM 0 H GLU A 23 -2.596 -10.028 -7.885 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.833 -7.993 -7.939 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -1.530 -9.775 -9.724 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.618 -8.539 -10.322 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.551 -6.998 -10.425 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.404 -8.448 -10.185 1.00 0.00 H new ATOM 301 N GLN A 24 -3.850 -6.821 -8.591 1.00 0.00 N ATOM 302 CA GLN A 24 -4.645 -5.600 -8.653 1.00 0.00 C ATOM 303 C GLN A 24 -4.515 -4.800 -7.361 1.00 0.00 C ATOM 304 O GLN A 24 -3.979 -3.693 -7.358 1.00 0.00 O ATOM 305 CB GLN A 24 -6.114 -5.935 -8.915 1.00 0.00 C ATOM 306 CG GLN A 24 -7.000 -4.709 -9.065 1.00 0.00 C ATOM 307 CD GLN A 24 -8.219 -4.972 -9.927 1.00 0.00 C ATOM 308 OE1 GLN A 24 -9.053 -5.817 -9.602 1.00 0.00 O ATOM 309 NE2 GLN A 24 -8.328 -4.248 -11.035 1.00 0.00 N ATOM 0 H GLN A 24 -4.389 -7.681 -8.697 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.267 -4.992 -9.475 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.185 -6.537 -9.821 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.490 -6.547 -8.095 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.322 -4.375 -8.079 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.419 -3.897 -9.502 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.613 -3.558 -11.266 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.127 -4.382 -11.655 1.00 0.00 H new ATOM 318 N GLU A 25 -5.010 -5.369 -6.267 1.00 0.00 N ATOM 319 CA GLU A 25 -4.951 -4.707 -4.969 1.00 0.00 C ATOM 320 C GLU A 25 -3.607 -4.011 -4.774 1.00 0.00 C ATOM 321 O GLU A 25 -3.541 -2.790 -4.632 1.00 0.00 O ATOM 322 CB GLU A 25 -5.181 -5.719 -3.844 1.00 0.00 C ATOM 323 CG GLU A 25 -6.448 -6.540 -4.014 1.00 0.00 C ATOM 324 CD GLU A 25 -7.695 -5.679 -4.089 1.00 0.00 C ATOM 325 OE1 GLU A 25 -7.878 -4.988 -5.113 1.00 0.00 O ATOM 326 OE2 GLU A 25 -8.487 -5.698 -3.124 1.00 0.00 O ATOM 0 H GLU A 25 -5.456 -6.286 -6.253 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.739 -3.954 -4.938 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.326 -6.393 -3.792 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.227 -5.188 -2.893 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -6.369 -7.139 -4.921 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.541 -7.235 -3.180 1.00 0.00 H new ATOM 333 N THR A 26 -2.535 -4.798 -4.769 1.00 0.00 N ATOM 334 CA THR A 26 -1.192 -4.259 -4.591 1.00 0.00 C ATOM 335 C THR A 26 -1.040 -2.916 -5.296 1.00 0.00 C ATOM 336 O THR A 26 -0.746 -1.901 -4.664 1.00 0.00 O ATOM 337 CB THR A 26 -0.122 -5.230 -5.124 1.00 0.00 C ATOM 338 OG1 THR A 26 -0.228 -6.492 -4.455 1.00 0.00 O ATOM 339 CG2 THR A 26 1.274 -4.660 -4.923 1.00 0.00 C ATOM 0 H THR A 26 -2.571 -5.811 -4.886 1.00 0.00 H new ATOM 0 HA THR A 26 -1.046 -4.122 -3.520 1.00 0.00 H new ATOM 0 HB THR A 26 -0.290 -5.370 -6.192 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.455 -7.104 -4.801 1.00 0.00 H new ATOM 0 HG21 THR A 26 2.013 -5.363 -5.307 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.361 -3.714 -5.458 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.450 -4.494 -3.860 1.00 0.00 H new ATOM 347 N LEU A 27 -1.244 -2.917 -6.609 1.00 0.00 N ATOM 348 CA LEU A 27 -1.130 -1.697 -7.401 1.00 0.00 C ATOM 349 C LEU A 27 -2.056 -0.610 -6.864 1.00 0.00 C ATOM 350 O LEU A 27 -1.633 0.523 -6.632 1.00 0.00 O ATOM 351 CB LEU A 27 -1.459 -1.985 -8.867 1.00 0.00 C ATOM 352 CG LEU A 27 -0.650 -3.101 -9.529 1.00 0.00 C ATOM 353 CD1 LEU A 27 -1.284 -3.505 -10.851 1.00 0.00 C ATOM 354 CD2 LEU A 27 0.792 -2.662 -9.739 1.00 0.00 C ATOM 0 H LEU A 27 -1.489 -3.748 -7.147 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.102 -1.341 -7.329 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.517 -2.239 -8.938 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.312 -1.069 -9.439 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.652 -3.968 -8.868 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.696 -4.300 -11.309 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.299 -3.861 -10.674 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.312 -2.644 -11.519 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.353 -3.469 -10.211 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.814 -1.781 -10.380 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.243 -2.422 -8.776 1.00 0.00 H new ATOM 366 N LEU A 28 -3.321 -0.964 -6.666 1.00 0.00 N ATOM 367 CA LEU A 28 -4.308 -0.020 -6.153 1.00 0.00 C ATOM 368 C LEU A 28 -3.790 0.685 -4.904 1.00 0.00 C ATOM 369 O LEU A 28 -3.844 1.911 -4.802 1.00 0.00 O ATOM 370 CB LEU A 28 -5.619 -0.743 -5.838 1.00 0.00 C ATOM 371 CG LEU A 28 -6.546 -1.000 -7.026 1.00 0.00 C ATOM 372 CD1 LEU A 28 -7.715 -1.880 -6.611 1.00 0.00 C ATOM 373 CD2 LEU A 28 -7.046 0.315 -7.607 1.00 0.00 C ATOM 0 H LEU A 28 -3.687 -1.897 -6.853 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.490 0.731 -6.922 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.380 -1.701 -5.375 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.164 -0.158 -5.097 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.980 -1.523 -7.797 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.364 -2.052 -7.470 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.339 -2.835 -6.243 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.281 -1.385 -5.822 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.704 0.113 -8.452 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.595 0.865 -6.843 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.197 0.910 -7.943 1.00 0.00 H new ATOM 385 N LEU A 29 -3.285 -0.097 -3.956 1.00 0.00 N ATOM 386 CA LEU A 29 -2.754 0.452 -2.713 1.00 0.00 C ATOM 387 C LEU A 29 -1.827 1.631 -2.991 1.00 0.00 C ATOM 388 O LEU A 29 -2.003 2.717 -2.437 1.00 0.00 O ATOM 389 CB LEU A 29 -2.003 -0.630 -1.934 1.00 0.00 C ATOM 390 CG LEU A 29 -1.075 -0.135 -0.825 1.00 0.00 C ATOM 391 CD1 LEU A 29 -1.865 0.164 0.439 1.00 0.00 C ATOM 392 CD2 LEU A 29 0.014 -1.160 -0.545 1.00 0.00 C ATOM 0 H LEU A 29 -3.232 -1.113 -4.024 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.593 0.806 -2.113 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.735 -1.306 -1.493 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.413 -1.215 -2.640 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.601 0.788 -1.159 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.187 0.515 1.217 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.608 0.934 0.230 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.367 -0.742 0.777 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.666 -0.791 0.247 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.442 -2.099 -0.232 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.600 -1.325 -1.449 1.00 0.00 H new ATOM 404 N LEU A 30 -0.841 1.411 -3.854 1.00 0.00 N ATOM 405 CA LEU A 30 0.114 2.455 -4.208 1.00 0.00 C ATOM 406 C LEU A 30 -0.602 3.679 -4.770 1.00 0.00 C ATOM 407 O LEU A 30 -0.512 4.773 -4.212 1.00 0.00 O ATOM 408 CB LEU A 30 1.122 1.927 -5.229 1.00 0.00 C ATOM 409 CG LEU A 30 2.000 0.764 -4.765 1.00 0.00 C ATOM 410 CD1 LEU A 30 2.519 -0.022 -5.960 1.00 0.00 C ATOM 411 CD2 LEU A 30 3.155 1.272 -3.916 1.00 0.00 C ATOM 0 H LEU A 30 -0.682 0.519 -4.322 1.00 0.00 H new ATOM 0 HA LEU A 30 0.644 2.750 -3.303 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.577 1.612 -6.119 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.771 2.750 -5.528 1.00 0.00 H new ATOM 0 HG LEU A 30 1.393 0.097 -4.153 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.142 -0.846 -5.611 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.677 -0.419 -6.528 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.110 0.635 -6.598 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.769 0.430 -3.595 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.763 1.961 -4.503 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.763 1.790 -3.041 1.00 0.00 H new ATOM 423 N GLU A 31 -1.315 3.486 -5.875 1.00 0.00 N ATOM 424 CA GLU A 31 -2.048 4.575 -6.511 1.00 0.00 C ATOM 425 C GLU A 31 -2.718 5.463 -5.466 1.00 0.00 C ATOM 426 O GLU A 31 -2.721 6.687 -5.588 1.00 0.00 O ATOM 427 CB GLU A 31 -3.099 4.018 -7.473 1.00 0.00 C ATOM 428 CG GLU A 31 -2.527 3.085 -8.527 1.00 0.00 C ATOM 429 CD GLU A 31 -1.559 3.784 -9.461 1.00 0.00 C ATOM 430 OE1 GLU A 31 -1.912 4.861 -9.985 1.00 0.00 O ATOM 431 OE2 GLU A 31 -0.447 3.254 -9.668 1.00 0.00 O ATOM 0 H GLU A 31 -1.401 2.587 -6.348 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.336 5.179 -7.073 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -3.857 3.484 -6.900 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.601 4.848 -7.969 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -2.017 2.256 -8.035 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.343 2.657 -9.109 1.00 0.00 H new ATOM 438 N ALA A 32 -3.284 4.836 -4.441 1.00 0.00 N ATOM 439 CA ALA A 32 -3.955 5.568 -3.374 1.00 0.00 C ATOM 440 C ALA A 32 -2.949 6.123 -2.371 1.00 0.00 C ATOM 441 O ALA A 32 -3.145 7.204 -1.814 1.00 0.00 O ATOM 442 CB ALA A 32 -4.963 4.670 -2.671 1.00 0.00 C ATOM 0 H ALA A 32 -3.291 3.822 -4.327 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.484 6.409 -3.822 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.457 5.230 -1.876 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.707 4.326 -3.389 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.448 3.810 -2.243 1.00 0.00 H new ATOM 448 N LEU A 33 -1.873 5.378 -2.146 1.00 0.00 N ATOM 449 CA LEU A 33 -0.836 5.795 -1.209 1.00 0.00 C ATOM 450 C LEU A 33 -0.095 7.023 -1.729 1.00 0.00 C ATOM 451 O LEU A 33 0.580 7.719 -0.972 1.00 0.00 O ATOM 452 CB LEU A 33 0.153 4.653 -0.969 1.00 0.00 C ATOM 453 CG LEU A 33 -0.212 3.673 0.147 1.00 0.00 C ATOM 454 CD1 LEU A 33 0.756 2.500 0.165 1.00 0.00 C ATOM 455 CD2 LEU A 33 -0.221 4.380 1.495 1.00 0.00 C ATOM 0 H LEU A 33 -1.696 4.482 -2.600 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.317 6.055 -0.266 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.261 4.092 -1.897 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.128 5.085 -0.742 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.213 3.288 -0.046 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.481 1.813 0.965 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.714 1.978 -0.791 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.769 2.866 0.334 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.483 3.668 2.278 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.768 4.793 1.696 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.954 5.186 1.478 1.00 0.00 H new ATOM 467 N GLU A 34 -0.228 7.283 -3.026 1.00 0.00 N ATOM 468 CA GLU A 34 0.429 8.428 -3.646 1.00 0.00 C ATOM 469 C GLU A 34 -0.517 9.624 -3.719 1.00 0.00 C ATOM 470 O GLU A 34 -0.081 10.774 -3.709 1.00 0.00 O ATOM 471 CB GLU A 34 0.918 8.065 -5.050 1.00 0.00 C ATOM 472 CG GLU A 34 -0.207 7.810 -6.040 1.00 0.00 C ATOM 473 CD GLU A 34 0.226 8.011 -7.479 1.00 0.00 C ATOM 474 OE1 GLU A 34 1.074 7.229 -7.957 1.00 0.00 O ATOM 475 OE2 GLU A 34 -0.282 8.950 -8.126 1.00 0.00 O ATOM 0 H GLU A 34 -0.784 6.717 -3.667 1.00 0.00 H new ATOM 0 HA GLU A 34 1.286 8.701 -3.030 1.00 0.00 H new ATOM 0 HB2 GLU A 34 1.546 8.872 -5.427 1.00 0.00 H new ATOM 0 HB3 GLU A 34 1.545 7.176 -4.988 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -0.573 6.791 -5.914 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -1.039 8.478 -5.818 1.00 0.00 H new ATOM 482 N MET A 35 -1.814 9.341 -3.792 1.00 0.00 N ATOM 483 CA MET A 35 -2.821 10.393 -3.865 1.00 0.00 C ATOM 484 C MET A 35 -3.439 10.651 -2.495 1.00 0.00 C ATOM 485 O MET A 35 -3.397 11.770 -1.985 1.00 0.00 O ATOM 486 CB MET A 35 -3.913 10.014 -4.867 1.00 0.00 C ATOM 487 CG MET A 35 -3.449 10.048 -6.314 1.00 0.00 C ATOM 488 SD MET A 35 -4.811 10.269 -7.475 1.00 0.00 S ATOM 489 CE MET A 35 -5.526 8.627 -7.475 1.00 0.00 C ATOM 0 H MET A 35 -2.191 8.393 -3.802 1.00 0.00 H new ATOM 0 HA MET A 35 -2.331 11.307 -4.200 1.00 0.00 H new ATOM 0 HB2 MET A 35 -4.277 9.013 -4.634 1.00 0.00 H new ATOM 0 HB3 MET A 35 -4.756 10.695 -4.748 1.00 0.00 H new ATOM 0 HG2 MET A 35 -2.732 10.859 -6.443 1.00 0.00 H new ATOM 0 HG3 MET A 35 -2.926 9.120 -6.546 1.00 0.00 H new ATOM 0 HE1 MET A 35 -6.383 8.603 -8.149 1.00 0.00 H new ATOM 0 HE2 MET A 35 -4.781 7.906 -7.810 1.00 0.00 H new ATOM 0 HE3 MET A 35 -5.851 8.371 -6.466 1.00 0.00 H new ATOM 499 N TYR A 36 -4.013 9.608 -1.905 1.00 0.00 N ATOM 500 CA TYR A 36 -4.643 9.723 -0.594 1.00 0.00 C ATOM 501 C TYR A 36 -3.719 9.200 0.501 1.00 0.00 C ATOM 502 O TYR A 36 -4.173 8.631 1.494 1.00 0.00 O ATOM 503 CB TYR A 36 -5.965 8.955 -0.572 1.00 0.00 C ATOM 504 CG TYR A 36 -6.689 8.956 -1.899 1.00 0.00 C ATOM 505 CD1 TYR A 36 -6.790 10.117 -2.656 1.00 0.00 C ATOM 506 CD2 TYR A 36 -7.273 7.797 -2.396 1.00 0.00 C ATOM 507 CE1 TYR A 36 -7.451 10.123 -3.869 1.00 0.00 C ATOM 508 CE2 TYR A 36 -7.935 7.794 -3.609 1.00 0.00 C ATOM 509 CZ TYR A 36 -8.021 8.959 -4.341 1.00 0.00 C ATOM 510 OH TYR A 36 -8.681 8.960 -5.549 1.00 0.00 O ATOM 0 H TYR A 36 -4.055 8.674 -2.313 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.841 10.778 -0.404 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.772 7.924 -0.274 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.615 9.390 0.187 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.344 11.030 -2.290 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -7.208 6.883 -1.824 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -7.521 11.034 -4.445 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -8.382 6.884 -3.981 1.00 0.00 H new ATOM 0 HH TYR A 36 -9.023 8.061 -5.736 1.00 0.00 H new ATOM 520 N LYS A 37 -2.419 9.397 0.314 1.00 0.00 N ATOM 521 CA LYS A 37 -1.428 8.949 1.285 1.00 0.00 C ATOM 522 C LYS A 37 -1.971 9.060 2.706 1.00 0.00 C ATOM 523 O LYS A 37 -2.294 8.054 3.338 1.00 0.00 O ATOM 524 CB LYS A 37 -0.144 9.771 1.152 1.00 0.00 C ATOM 525 CG LYS A 37 0.915 9.416 2.182 1.00 0.00 C ATOM 526 CD LYS A 37 2.191 10.212 1.965 1.00 0.00 C ATOM 527 CE LYS A 37 2.978 10.366 3.258 1.00 0.00 C ATOM 528 NZ LYS A 37 3.690 9.111 3.626 1.00 0.00 N ATOM 0 H LYS A 37 -2.026 9.865 -0.503 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.203 7.902 1.081 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.269 9.625 0.154 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.389 10.829 1.245 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.530 9.610 3.183 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.136 8.350 2.126 1.00 0.00 H new ATOM 0 HD2 LYS A 37 2.809 9.714 1.218 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.944 11.197 1.569 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.700 11.175 3.149 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.301 10.649 4.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.214 9.256 4.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.999 8.345 3.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.355 8.854 2.869 1.00 0.00 H new ATOM 542 N ASP A 38 -2.069 10.289 3.202 1.00 0.00 N ATOM 543 CA ASP A 38 -2.576 10.531 4.548 1.00 0.00 C ATOM 544 C ASP A 38 -4.076 10.264 4.621 1.00 0.00 C ATOM 545 O ASP A 38 -4.560 9.642 5.567 1.00 0.00 O ATOM 546 CB ASP A 38 -2.280 11.970 4.976 1.00 0.00 C ATOM 547 CG ASP A 38 -1.004 12.507 4.358 1.00 0.00 C ATOM 548 OD1 ASP A 38 0.075 12.295 4.948 1.00 0.00 O ATOM 549 OD2 ASP A 38 -1.086 13.140 3.284 1.00 0.00 O ATOM 0 H ASP A 38 -1.804 11.132 2.693 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.070 9.846 5.228 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -3.115 12.610 4.691 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -2.201 12.014 6.062 1.00 0.00 H new ATOM 554 N ASP A 39 -4.805 10.738 3.618 1.00 0.00 N ATOM 555 CA ASP A 39 -6.251 10.550 3.568 1.00 0.00 C ATOM 556 C ASP A 39 -6.600 9.081 3.348 1.00 0.00 C ATOM 557 O ASP A 39 -6.921 8.670 2.233 1.00 0.00 O ATOM 558 CB ASP A 39 -6.859 11.404 2.455 1.00 0.00 C ATOM 559 CG ASP A 39 -6.263 12.797 2.402 1.00 0.00 C ATOM 560 OD1 ASP A 39 -5.192 12.960 1.780 1.00 0.00 O ATOM 561 OD2 ASP A 39 -6.866 13.724 2.983 1.00 0.00 O ATOM 0 H ASP A 39 -4.419 11.255 2.828 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.668 10.864 4.525 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.705 10.909 1.496 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.936 11.478 2.605 1.00 0.00 H new ATOM 566 N TRP A 40 -6.536 8.297 4.417 1.00 0.00 N ATOM 567 CA TRP A 40 -6.845 6.873 4.340 1.00 0.00 C ATOM 568 C TRP A 40 -8.342 6.650 4.158 1.00 0.00 C ATOM 569 O TRP A 40 -8.761 5.706 3.489 1.00 0.00 O ATOM 570 CB TRP A 40 -6.360 6.157 5.602 1.00 0.00 C ATOM 571 CG TRP A 40 -4.894 6.334 5.860 1.00 0.00 C ATOM 572 CD1 TRP A 40 -4.307 7.314 6.608 1.00 0.00 C ATOM 573 CD2 TRP A 40 -3.831 5.511 5.368 1.00 0.00 C ATOM 574 NE1 TRP A 40 -2.943 7.149 6.612 1.00 0.00 N ATOM 575 CE2 TRP A 40 -2.626 6.050 5.859 1.00 0.00 C ATOM 576 CE3 TRP A 40 -3.780 4.370 4.563 1.00 0.00 C ATOM 577 CZ2 TRP A 40 -1.386 5.486 5.569 1.00 0.00 C ATOM 578 CZ3 TRP A 40 -2.550 3.811 4.276 1.00 0.00 C ATOM 579 CH2 TRP A 40 -1.366 4.369 4.778 1.00 0.00 C ATOM 0 H TRP A 40 -6.273 8.622 5.347 1.00 0.00 H new ATOM 0 HA TRP A 40 -6.327 6.460 3.474 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -6.920 6.529 6.460 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -6.580 5.093 5.515 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.837 8.103 7.121 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -2.275 7.748 7.097 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -4.687 3.933 4.172 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.473 5.915 5.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.500 2.929 3.654 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.420 3.909 4.536 1.00 0.00 H new ATOM 590 N ASN A 41 -9.143 7.526 4.755 1.00 0.00 N ATOM 591 CA ASN A 41 -10.595 7.423 4.658 1.00 0.00 C ATOM 592 C ASN A 41 -11.021 7.067 3.237 1.00 0.00 C ATOM 593 O ASN A 41 -11.985 6.329 3.033 1.00 0.00 O ATOM 594 CB ASN A 41 -11.250 8.739 5.084 1.00 0.00 C ATOM 595 CG ASN A 41 -12.622 8.530 5.696 1.00 0.00 C ATOM 596 OD1 ASN A 41 -12.850 8.856 6.861 1.00 0.00 O ATOM 597 ND2 ASN A 41 -13.543 7.984 4.911 1.00 0.00 N ATOM 0 H ASN A 41 -8.812 8.315 5.311 1.00 0.00 H new ATOM 0 HA ASN A 41 -10.924 6.628 5.327 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -10.607 9.245 5.804 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -11.337 9.395 4.218 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -14.484 7.819 5.268 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -13.309 7.729 3.951 1.00 0.00 H new ATOM 604 N LYS A 42 -10.296 7.596 2.258 1.00 0.00 N ATOM 605 CA LYS A 42 -10.596 7.333 0.855 1.00 0.00 C ATOM 606 C LYS A 42 -9.843 6.102 0.359 1.00 0.00 C ATOM 607 O LYS A 42 -10.405 5.259 -0.341 1.00 0.00 O ATOM 608 CB LYS A 42 -10.230 8.547 -0.002 1.00 0.00 C ATOM 609 CG LYS A 42 -11.367 9.541 -0.164 1.00 0.00 C ATOM 610 CD LYS A 42 -11.275 10.283 -1.487 1.00 0.00 C ATOM 611 CE LYS A 42 -10.448 11.553 -1.357 1.00 0.00 C ATOM 612 NZ LYS A 42 -10.192 12.186 -2.680 1.00 0.00 N ATOM 0 H LYS A 42 -9.496 8.210 2.410 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.666 7.143 0.767 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.376 9.054 0.447 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.915 8.204 -0.988 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -12.321 9.017 -0.105 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -11.346 10.257 0.658 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.829 9.633 -2.240 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -12.277 10.534 -1.835 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -10.968 12.260 -0.711 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -9.498 11.320 -0.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -9.937 13.185 -2.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -9.411 11.692 -3.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -11.049 12.124 -3.266 1.00 0.00 H new ATOM 626 N VAL A 43 -8.569 6.005 0.727 1.00 0.00 N ATOM 627 CA VAL A 43 -7.741 4.876 0.321 1.00 0.00 C ATOM 628 C VAL A 43 -8.537 3.576 0.337 1.00 0.00 C ATOM 629 O VAL A 43 -8.641 2.887 -0.677 1.00 0.00 O ATOM 630 CB VAL A 43 -6.512 4.724 1.237 1.00 0.00 C ATOM 631 CG1 VAL A 43 -5.782 3.423 0.941 1.00 0.00 C ATOM 632 CG2 VAL A 43 -5.580 5.916 1.079 1.00 0.00 C ATOM 0 H VAL A 43 -8.089 6.694 1.305 1.00 0.00 H new ATOM 0 HA VAL A 43 -7.405 5.080 -0.696 1.00 0.00 H new ATOM 0 HB VAL A 43 -6.853 4.693 2.272 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.917 3.334 1.598 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.454 2.582 1.110 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.451 3.420 -0.097 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.717 5.792 1.733 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -5.244 5.981 0.044 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -6.110 6.830 1.346 1.00 0.00 H new ATOM 642 N SER A 44 -9.099 3.247 1.496 1.00 0.00 N ATOM 643 CA SER A 44 -9.884 2.027 1.646 1.00 0.00 C ATOM 644 C SER A 44 -10.851 1.857 0.478 1.00 0.00 C ATOM 645 O SER A 44 -11.002 0.761 -0.061 1.00 0.00 O ATOM 646 CB SER A 44 -10.658 2.053 2.965 1.00 0.00 C ATOM 647 OG SER A 44 -11.686 3.029 2.934 1.00 0.00 O ATOM 0 H SER A 44 -9.025 3.808 2.345 1.00 0.00 H new ATOM 0 HA SER A 44 -9.198 1.180 1.653 1.00 0.00 H new ATOM 0 HB2 SER A 44 -11.090 1.071 3.156 1.00 0.00 H new ATOM 0 HB3 SER A 44 -9.975 2.266 3.787 1.00 0.00 H new ATOM 0 HG SER A 44 -12.167 3.025 3.788 1.00 0.00 H new ATOM 653 N GLU A 45 -11.503 2.950 0.094 1.00 0.00 N ATOM 654 CA GLU A 45 -12.457 2.921 -1.008 1.00 0.00 C ATOM 655 C GLU A 45 -11.741 2.719 -2.341 1.00 0.00 C ATOM 656 O GLU A 45 -12.193 1.951 -3.191 1.00 0.00 O ATOM 657 CB GLU A 45 -13.268 4.218 -1.044 1.00 0.00 C ATOM 658 CG GLU A 45 -14.035 4.491 0.239 1.00 0.00 C ATOM 659 CD GLU A 45 -15.165 5.484 0.043 1.00 0.00 C ATOM 660 OE1 GLU A 45 -16.269 5.056 -0.353 1.00 0.00 O ATOM 661 OE2 GLU A 45 -14.943 6.689 0.285 1.00 0.00 O ATOM 0 H GLU A 45 -11.388 3.865 0.529 1.00 0.00 H new ATOM 0 HA GLU A 45 -13.134 2.082 -0.847 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.595 5.053 -1.240 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -13.971 4.174 -1.876 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -14.441 3.555 0.621 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -13.348 4.872 0.994 1.00 0.00 H new ATOM 668 N HIS A 46 -10.623 3.415 -2.517 1.00 0.00 N ATOM 669 CA HIS A 46 -9.844 3.313 -3.746 1.00 0.00 C ATOM 670 C HIS A 46 -9.627 1.853 -4.132 1.00 0.00 C ATOM 671 O HIS A 46 -9.770 1.480 -5.296 1.00 0.00 O ATOM 672 CB HIS A 46 -8.495 4.015 -3.580 1.00 0.00 C ATOM 673 CG HIS A 46 -7.683 4.055 -4.837 1.00 0.00 C ATOM 674 ND1 HIS A 46 -7.758 5.088 -5.748 1.00 0.00 N ATOM 675 CD2 HIS A 46 -6.773 3.184 -5.332 1.00 0.00 C ATOM 676 CE1 HIS A 46 -6.930 4.848 -6.750 1.00 0.00 C ATOM 677 NE2 HIS A 46 -6.320 3.700 -6.521 1.00 0.00 N ATOM 0 H HIS A 46 -10.236 4.056 -1.824 1.00 0.00 H new ATOM 0 HA HIS A 46 -10.404 3.802 -4.543 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.665 5.035 -3.234 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -7.923 3.507 -2.804 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -8.358 5.908 -5.662 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -6.461 2.256 -4.876 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.778 5.483 -7.610 1.00 0.00 H new ATOM 686 N VAL A 47 -9.280 1.031 -3.147 1.00 0.00 N ATOM 687 CA VAL A 47 -9.043 -0.388 -3.383 1.00 0.00 C ATOM 688 C VAL A 47 -10.336 -1.106 -3.755 1.00 0.00 C ATOM 689 O VAL A 47 -10.502 -1.563 -4.885 1.00 0.00 O ATOM 690 CB VAL A 47 -8.429 -1.069 -2.146 1.00 0.00 C ATOM 691 CG1 VAL A 47 -8.169 -2.542 -2.420 1.00 0.00 C ATOM 692 CG2 VAL A 47 -7.148 -0.361 -1.730 1.00 0.00 C ATOM 0 H VAL A 47 -9.157 1.324 -2.178 1.00 0.00 H new ATOM 0 HA VAL A 47 -8.339 -0.457 -4.213 1.00 0.00 H new ATOM 0 HB VAL A 47 -9.140 -0.998 -1.323 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -7.735 -3.006 -1.534 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -9.108 -3.038 -2.666 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -7.477 -2.640 -3.257 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -6.727 -0.855 -0.854 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -6.429 -0.399 -2.548 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -7.369 0.679 -1.489 1.00 0.00 H new ATOM 702 N GLY A 48 -11.251 -1.202 -2.795 1.00 0.00 N ATOM 703 CA GLY A 48 -12.518 -1.865 -3.041 1.00 0.00 C ATOM 704 C GLY A 48 -12.873 -2.860 -1.954 1.00 0.00 C ATOM 705 O GLY A 48 -13.930 -2.759 -1.331 1.00 0.00 O ATOM 0 H GLY A 48 -11.137 -0.832 -1.851 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.307 -1.117 -3.116 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -12.475 -2.380 -4.001 1.00 0.00 H new ATOM 709 N SER A 49 -11.988 -3.825 -1.725 1.00 0.00 N ATOM 710 CA SER A 49 -12.215 -4.845 -0.708 1.00 0.00 C ATOM 711 C SER A 49 -11.152 -4.771 0.383 1.00 0.00 C ATOM 712 O SER A 49 -10.664 -5.796 0.860 1.00 0.00 O ATOM 713 CB SER A 49 -12.214 -6.237 -1.344 1.00 0.00 C ATOM 714 OG SER A 49 -12.563 -7.231 -0.396 1.00 0.00 O ATOM 0 H SER A 49 -11.107 -3.922 -2.230 1.00 0.00 H new ATOM 0 HA SER A 49 -13.189 -4.661 -0.254 1.00 0.00 H new ATOM 0 HB2 SER A 49 -12.918 -6.261 -2.176 1.00 0.00 H new ATOM 0 HB3 SER A 49 -11.227 -6.452 -1.755 1.00 0.00 H new ATOM 0 HG SER A 49 -12.016 -7.121 0.410 1.00 0.00 H new ATOM 720 N ARG A 50 -10.799 -3.552 0.775 1.00 0.00 N ATOM 721 CA ARG A 50 -9.793 -3.343 1.809 1.00 0.00 C ATOM 722 C ARG A 50 -10.115 -2.103 2.638 1.00 0.00 C ATOM 723 O ARG A 50 -10.410 -1.038 2.095 1.00 0.00 O ATOM 724 CB ARG A 50 -8.405 -3.202 1.180 1.00 0.00 C ATOM 725 CG ARG A 50 -7.885 -4.489 0.560 1.00 0.00 C ATOM 726 CD ARG A 50 -7.214 -5.375 1.597 1.00 0.00 C ATOM 727 NE ARG A 50 -6.648 -6.582 1.001 1.00 0.00 N ATOM 728 CZ ARG A 50 -7.351 -7.684 0.762 1.00 0.00 C ATOM 729 NH1 ARG A 50 -8.641 -7.729 1.067 1.00 0.00 N ATOM 730 NH2 ARG A 50 -6.765 -8.742 0.217 1.00 0.00 N ATOM 0 H ARG A 50 -11.195 -2.693 0.392 1.00 0.00 H new ATOM 0 HA ARG A 50 -9.800 -4.212 2.467 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.439 -2.427 0.414 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -7.702 -2.866 1.942 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.710 -5.030 0.096 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.175 -4.252 -0.232 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.425 -4.814 2.098 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -7.940 -5.654 2.360 1.00 0.00 H new ATOM 0 HE ARG A 50 -5.658 -6.579 0.755 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -9.095 -6.917 1.486 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -9.179 -8.576 0.883 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -5.773 -8.710 -0.019 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -7.306 -9.587 0.034 1.00 0.00 H new ATOM 744 N THR A 51 -10.057 -2.248 3.959 1.00 0.00 N ATOM 745 CA THR A 51 -10.345 -1.142 4.863 1.00 0.00 C ATOM 746 C THR A 51 -9.082 -0.347 5.177 1.00 0.00 C ATOM 747 O THR A 51 -7.969 -0.846 5.017 1.00 0.00 O ATOM 748 CB THR A 51 -10.966 -1.641 6.181 1.00 0.00 C ATOM 749 OG1 THR A 51 -11.191 -0.537 7.065 1.00 0.00 O ATOM 750 CG2 THR A 51 -10.059 -2.659 6.855 1.00 0.00 C ATOM 0 H THR A 51 -9.813 -3.121 4.426 1.00 0.00 H new ATOM 0 HA THR A 51 -11.061 -0.496 4.355 1.00 0.00 H new ATOM 0 HB THR A 51 -11.917 -2.121 5.950 1.00 0.00 H new ATOM 0 HG1 THR A 51 -11.588 -0.862 7.900 1.00 0.00 H new ATOM 0 HG21 THR A 51 -10.518 -2.997 7.784 1.00 0.00 H new ATOM 0 HG22 THR A 51 -9.912 -3.511 6.192 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.095 -2.199 7.073 1.00 0.00 H new ATOM 758 N GLN A 52 -9.264 0.890 5.626 1.00 0.00 N ATOM 759 CA GLN A 52 -8.138 1.753 5.963 1.00 0.00 C ATOM 760 C GLN A 52 -7.036 0.963 6.661 1.00 0.00 C ATOM 761 O GLN A 52 -5.949 0.779 6.113 1.00 0.00 O ATOM 762 CB GLN A 52 -8.601 2.904 6.858 1.00 0.00 C ATOM 763 CG GLN A 52 -9.230 4.056 6.091 1.00 0.00 C ATOM 764 CD GLN A 52 -9.829 5.108 7.005 1.00 0.00 C ATOM 765 OE1 GLN A 52 -9.137 6.023 7.453 1.00 0.00 O ATOM 766 NE2 GLN A 52 -11.121 4.983 7.285 1.00 0.00 N ATOM 0 H GLN A 52 -10.180 1.317 5.765 1.00 0.00 H new ATOM 0 HA GLN A 52 -7.736 2.161 5.036 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -9.322 2.523 7.581 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -7.748 3.278 7.425 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.475 4.519 5.456 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -10.007 3.668 5.432 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -11.656 4.209 6.891 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -11.579 5.661 7.894 1.00 0.00 H new ATOM 775 N ASP A 53 -7.324 0.498 7.871 1.00 0.00 N ATOM 776 CA ASP A 53 -6.357 -0.273 8.644 1.00 0.00 C ATOM 777 C ASP A 53 -5.528 -1.173 7.733 1.00 0.00 C ATOM 778 O ASP A 53 -4.332 -0.952 7.548 1.00 0.00 O ATOM 779 CB ASP A 53 -7.073 -1.116 9.701 1.00 0.00 C ATOM 780 CG ASP A 53 -8.240 -0.384 10.332 1.00 0.00 C ATOM 781 OD1 ASP A 53 -7.996 0.561 11.111 1.00 0.00 O ATOM 782 OD2 ASP A 53 -9.398 -0.756 10.048 1.00 0.00 O ATOM 0 H ASP A 53 -8.219 0.641 8.338 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.686 0.426 9.142 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -7.431 -2.039 9.244 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.363 -1.399 10.478 1.00 0.00 H new ATOM 787 N GLU A 54 -6.172 -2.190 7.168 1.00 0.00 N ATOM 788 CA GLU A 54 -5.493 -3.124 6.278 1.00 0.00 C ATOM 789 C GLU A 54 -4.489 -2.396 5.389 1.00 0.00 C ATOM 790 O GLU A 54 -3.283 -2.627 5.478 1.00 0.00 O ATOM 791 CB GLU A 54 -6.511 -3.870 5.413 1.00 0.00 C ATOM 792 CG GLU A 54 -7.247 -4.974 6.155 1.00 0.00 C ATOM 793 CD GLU A 54 -6.365 -6.174 6.440 1.00 0.00 C ATOM 794 OE1 GLU A 54 -5.629 -6.601 5.527 1.00 0.00 O ATOM 795 OE2 GLU A 54 -6.411 -6.685 7.579 1.00 0.00 O ATOM 0 H GLU A 54 -7.162 -2.388 7.311 1.00 0.00 H new ATOM 0 HA GLU A 54 -4.952 -3.844 6.892 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.238 -3.157 5.026 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.998 -4.301 4.553 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -7.633 -4.580 7.095 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.107 -5.292 5.566 1.00 0.00 H new ATOM 802 N CYS A 55 -4.997 -1.517 4.531 1.00 0.00 N ATOM 803 CA CYS A 55 -4.145 -0.756 3.624 1.00 0.00 C ATOM 804 C CYS A 55 -2.870 -0.302 4.327 1.00 0.00 C ATOM 805 O CYS A 55 -1.763 -0.592 3.874 1.00 0.00 O ATOM 806 CB CYS A 55 -4.902 0.456 3.079 1.00 0.00 C ATOM 807 SG CYS A 55 -5.987 0.083 1.682 1.00 0.00 S ATOM 0 H CYS A 55 -5.993 -1.314 4.445 1.00 0.00 H new ATOM 0 HA CYS A 55 -3.867 -1.406 2.794 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.498 0.890 3.882 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -4.181 1.214 2.773 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.213 0.384 1.992 1.00 0.00 H new ATOM 813 N ILE A 56 -3.035 0.414 5.434 1.00 0.00 N ATOM 814 CA ILE A 56 -1.897 0.909 6.199 1.00 0.00 C ATOM 815 C ILE A 56 -0.923 -0.217 6.526 1.00 0.00 C ATOM 816 O ILE A 56 0.294 -0.048 6.432 1.00 0.00 O ATOM 817 CB ILE A 56 -2.348 1.580 7.510 1.00 0.00 C ATOM 818 CG1 ILE A 56 -3.288 2.750 7.212 1.00 0.00 C ATOM 819 CG2 ILE A 56 -1.141 2.052 8.306 1.00 0.00 C ATOM 820 CD1 ILE A 56 -4.246 3.058 8.342 1.00 0.00 C ATOM 0 H ILE A 56 -3.945 0.664 5.821 1.00 0.00 H new ATOM 0 HA ILE A 56 -1.396 1.650 5.576 1.00 0.00 H new ATOM 0 HB ILE A 56 -2.889 0.847 8.109 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.693 3.638 6.998 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.860 2.526 6.312 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -1.476 2.524 9.230 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -0.506 1.199 8.544 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -0.575 2.772 7.715 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -4.882 3.898 8.061 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.866 2.184 8.541 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -3.681 3.314 9.238 1.00 0.00 H new ATOM 832 N LEU A 57 -1.465 -1.368 6.910 1.00 0.00 N ATOM 833 CA LEU A 57 -0.644 -2.525 7.250 1.00 0.00 C ATOM 834 C LEU A 57 0.104 -3.041 6.025 1.00 0.00 C ATOM 835 O LEU A 57 1.335 -3.053 5.995 1.00 0.00 O ATOM 836 CB LEU A 57 -1.514 -3.637 7.837 1.00 0.00 C ATOM 837 CG LEU A 57 -2.411 -3.240 9.010 1.00 0.00 C ATOM 838 CD1 LEU A 57 -3.354 -4.377 9.370 1.00 0.00 C ATOM 839 CD2 LEU A 57 -1.570 -2.841 10.214 1.00 0.00 C ATOM 0 H LEU A 57 -2.469 -1.525 6.994 1.00 0.00 H new ATOM 0 HA LEU A 57 0.088 -2.214 7.995 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.145 -4.035 7.042 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.862 -4.447 8.163 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.010 -2.380 8.709 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.984 -4.076 10.207 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.981 -4.616 8.511 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.774 -5.256 9.651 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.225 -2.562 11.039 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -0.945 -3.681 10.516 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -0.937 -1.994 9.951 1.00 0.00 H new ATOM 851 N HIS A 58 -0.648 -3.465 5.014 1.00 0.00 N ATOM 852 CA HIS A 58 -0.057 -3.980 3.785 1.00 0.00 C ATOM 853 C HIS A 58 1.112 -3.107 3.337 1.00 0.00 C ATOM 854 O HIS A 58 2.180 -3.612 2.990 1.00 0.00 O ATOM 855 CB HIS A 58 -1.109 -4.050 2.678 1.00 0.00 C ATOM 856 CG HIS A 58 -0.702 -4.904 1.517 1.00 0.00 C ATOM 857 ND1 HIS A 58 -0.091 -6.132 1.664 1.00 0.00 N ATOM 858 CD2 HIS A 58 -0.822 -4.702 0.184 1.00 0.00 C ATOM 859 CE1 HIS A 58 0.148 -6.648 0.471 1.00 0.00 C ATOM 860 NE2 HIS A 58 -0.286 -5.800 -0.444 1.00 0.00 N ATOM 0 H HIS A 58 -1.668 -3.462 5.022 1.00 0.00 H new ATOM 0 HA HIS A 58 0.317 -4.984 3.984 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.038 -4.438 3.095 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.316 -3.041 2.321 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -1.258 -3.839 -0.296 1.00 0.00 H new ATOM 0 HE1 HIS A 58 0.618 -7.601 0.277 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -0.232 -5.938 -1.453 1.00 0.00 H new ATOM 869 N PHE A 59 0.901 -1.795 3.346 1.00 0.00 N ATOM 870 CA PHE A 59 1.936 -0.852 2.940 1.00 0.00 C ATOM 871 C PHE A 59 3.217 -1.070 3.741 1.00 0.00 C ATOM 872 O PHE A 59 4.322 -0.891 3.228 1.00 0.00 O ATOM 873 CB PHE A 59 1.446 0.586 3.122 1.00 0.00 C ATOM 874 CG PHE A 59 2.533 1.613 2.977 1.00 0.00 C ATOM 875 CD1 PHE A 59 3.380 1.594 1.881 1.00 0.00 C ATOM 876 CD2 PHE A 59 2.707 2.596 3.937 1.00 0.00 C ATOM 877 CE1 PHE A 59 4.381 2.538 1.745 1.00 0.00 C ATOM 878 CE2 PHE A 59 3.706 3.543 3.806 1.00 0.00 C ATOM 879 CZ PHE A 59 4.544 3.513 2.709 1.00 0.00 C ATOM 0 H PHE A 59 0.023 -1.361 3.630 1.00 0.00 H new ATOM 0 HA PHE A 59 2.154 -1.024 1.886 1.00 0.00 H new ATOM 0 HB2 PHE A 59 0.664 0.790 2.390 1.00 0.00 H new ATOM 0 HB3 PHE A 59 0.993 0.685 4.108 1.00 0.00 H new ATOM 0 HD1 PHE A 59 3.257 0.833 1.124 1.00 0.00 H new ATOM 0 HD2 PHE A 59 2.055 2.623 4.798 1.00 0.00 H new ATOM 0 HE1 PHE A 59 5.035 2.513 0.886 1.00 0.00 H new ATOM 0 HE2 PHE A 59 3.831 4.305 4.561 1.00 0.00 H new ATOM 0 HZ PHE A 59 5.326 4.251 2.605 1.00 0.00 H new ATOM 889 N LEU A 60 3.059 -1.457 5.002 1.00 0.00 N ATOM 890 CA LEU A 60 4.201 -1.700 5.876 1.00 0.00 C ATOM 891 C LEU A 60 4.647 -3.156 5.798 1.00 0.00 C ATOM 892 O LEU A 60 5.101 -3.731 6.788 1.00 0.00 O ATOM 893 CB LEU A 60 3.849 -1.339 7.320 1.00 0.00 C ATOM 894 CG LEU A 60 3.223 0.040 7.534 1.00 0.00 C ATOM 895 CD1 LEU A 60 2.298 0.025 8.741 1.00 0.00 C ATOM 896 CD2 LEU A 60 4.305 1.097 7.702 1.00 0.00 C ATOM 0 H LEU A 60 2.151 -1.609 5.442 1.00 0.00 H new ATOM 0 HA LEU A 60 5.024 -1.069 5.541 1.00 0.00 H new ATOM 0 HB2 LEU A 60 3.161 -2.092 7.704 1.00 0.00 H new ATOM 0 HB3 LEU A 60 4.757 -1.401 7.920 1.00 0.00 H new ATOM 0 HG LEU A 60 2.632 0.290 6.653 1.00 0.00 H new ATOM 0 HD11 LEU A 60 1.862 1.015 8.878 1.00 0.00 H new ATOM 0 HD12 LEU A 60 1.503 -0.703 8.581 1.00 0.00 H new ATOM 0 HD13 LEU A 60 2.865 -0.247 9.631 1.00 0.00 H new ATOM 0 HD21 LEU A 60 3.841 2.072 7.853 1.00 0.00 H new ATOM 0 HD22 LEU A 60 4.923 0.851 8.566 1.00 0.00 H new ATOM 0 HD23 LEU A 60 4.927 1.126 6.807 1.00 0.00 H new