USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 344 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 31 CYS SG : rot 140:sc= -6.1! USER MOD Set 1.2: A 34 CYS SG : rot -55:sc= -1.83! USER MOD Set 2.1: A 29 ASN :FLIP amide:sc= -0.693 F(o=-2.3,f=-0.78) USER MOD Set 2.2: A 30 MET CE :methyl -149:sc= -0.0841 (180deg=-1.6!) USER MOD Single : A 21 LYS NZ :NH3+ 164:sc= -1.94! (180deg=-2.8!) USER MOD Single : A 22 ASN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 24 HIS :FLIP no HD1:sc= -0.373 F(o=-1.9,f=-0.37) USER MOD Single : A 28 TYR OH : rot -5:sc= -2.88! USER MOD Single : A 32 LYS NZ :NH3+ 145:sc= -0.168 (180deg=-1.36!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -2.14! C(o=-2.1!,f=-2.7!) USER MOD Single : A 37 ASN : amide:sc= -0.797 K(o=-0.8,f=-5.7!) USER MOD Single : A 38 SER OG : rot -49:sc= 0.39! USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HD1:sc= -0.34 K(o=-0.34,f=-0.88!) USER MOD Single : A 49 HIS : no HD1:sc= -1.35! C(o=-1.3!,f=-5.3!) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -78:sc= 1.75 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 231 N ARG A 16 -5.674 2.163 -4.217 1.00 0.00 N ATOM 232 CA ARG A 16 -7.016 2.307 -3.663 1.00 0.00 C ATOM 233 C ARG A 16 -7.005 2.274 -2.132 1.00 0.00 C ATOM 234 O ARG A 16 -7.603 3.141 -1.495 1.00 0.00 O ATOM 235 CB ARG A 16 -7.924 1.196 -4.215 1.00 0.00 C ATOM 236 CG ARG A 16 -9.192 1.791 -4.842 1.00 0.00 C ATOM 237 CD ARG A 16 -10.251 2.000 -3.757 1.00 0.00 C ATOM 238 NE ARG A 16 -10.776 0.713 -3.312 1.00 0.00 N ATOM 239 CZ ARG A 16 -11.758 0.106 -3.970 1.00 0.00 C ATOM 240 NH1 ARG A 16 -12.278 0.667 -5.029 1.00 0.00 N ATOM 241 NH2 ARG A 16 -12.205 -1.049 -3.559 1.00 0.00 N ATOM 0 HA ARG A 16 -7.404 3.280 -3.964 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.382 0.614 -4.961 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.197 0.510 -3.413 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -8.960 2.740 -5.326 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -9.575 1.125 -5.615 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -9.817 2.536 -2.913 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -11.062 2.618 -4.144 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.382 0.272 -2.481 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -11.930 1.570 -5.350 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -13.032 0.202 -5.535 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -11.801 -1.487 -2.731 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -12.959 -1.514 -4.065 1.00 0.00 H new ATOM 255 N ASP A 17 -6.329 1.292 -1.529 1.00 0.00 N ATOM 256 CA ASP A 17 -6.289 1.227 -0.069 1.00 0.00 C ATOM 257 C ASP A 17 -5.088 2.004 0.461 1.00 0.00 C ATOM 258 O ASP A 17 -3.943 1.577 0.307 1.00 0.00 O ATOM 259 CB ASP A 17 -6.227 -0.224 0.403 1.00 0.00 C ATOM 260 CG ASP A 17 -6.189 -0.275 1.925 1.00 0.00 C ATOM 261 OD1 ASP A 17 -6.275 0.777 2.536 1.00 0.00 O ATOM 262 OD2 ASP A 17 -6.077 -1.366 2.459 1.00 0.00 O ATOM 0 H ASP A 17 -5.818 0.554 -2.012 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.201 1.679 0.321 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.094 -0.773 0.034 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.343 -0.711 -0.008 1.00 0.00 H new ATOM 267 N TRP A 18 -5.358 3.154 1.074 1.00 0.00 N ATOM 268 CA TRP A 18 -4.295 3.995 1.612 1.00 0.00 C ATOM 269 C TRP A 18 -4.700 4.608 2.942 1.00 0.00 C ATOM 270 O TRP A 18 -5.882 4.668 3.281 1.00 0.00 O ATOM 271 CB TRP A 18 -3.957 5.112 0.627 1.00 0.00 C ATOM 272 CG TRP A 18 -5.059 6.123 0.632 1.00 0.00 C ATOM 273 CD1 TRP A 18 -5.252 7.051 1.597 1.00 0.00 C ATOM 274 CD2 TRP A 18 -6.121 6.325 -0.348 1.00 0.00 C ATOM 275 NE1 TRP A 18 -6.363 7.809 1.274 1.00 0.00 N ATOM 276 CE2 TRP A 18 -6.933 7.401 0.085 1.00 0.00 C ATOM 277 CE3 TRP A 18 -6.457 5.687 -1.557 1.00 0.00 C ATOM 278 CZ2 TRP A 18 -8.037 7.829 -0.654 1.00 0.00 C ATOM 279 CZ3 TRP A 18 -7.568 6.116 -2.303 1.00 0.00 C ATOM 280 CH2 TRP A 18 -8.355 7.185 -1.852 1.00 0.00 C ATOM 0 H TRP A 18 -6.299 3.522 1.210 1.00 0.00 H new ATOM 0 HA TRP A 18 -3.420 3.364 1.769 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.014 5.583 0.903 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.828 4.703 -0.375 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -4.638 7.179 2.477 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -6.718 8.576 1.845 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -5.857 4.863 -1.913 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.641 8.652 -0.302 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -7.817 5.619 -3.229 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -9.207 7.510 -2.431 1.00 0.00 H new ATOM 291 N ARG A 19 -3.703 5.059 3.689 1.00 0.00 N ATOM 292 CA ARG A 19 -3.943 5.669 4.987 1.00 0.00 C ATOM 293 C ARG A 19 -3.024 6.871 5.187 1.00 0.00 C ATOM 294 O ARG A 19 -2.012 7.010 4.500 1.00 0.00 O ATOM 295 CB ARG A 19 -3.702 4.635 6.082 1.00 0.00 C ATOM 296 CG ARG A 19 -4.122 5.209 7.434 1.00 0.00 C ATOM 297 CD ARG A 19 -4.880 4.137 8.218 1.00 0.00 C ATOM 298 NE ARG A 19 -4.297 2.825 7.960 1.00 0.00 N ATOM 299 CZ ARG A 19 -3.482 2.243 8.838 1.00 0.00 C ATOM 300 NH1 ARG A 19 -3.181 2.847 9.958 1.00 0.00 N ATOM 301 NH2 ARG A 19 -2.978 1.068 8.579 1.00 0.00 N ATOM 0 H ARG A 19 -2.721 5.014 3.418 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.976 6.015 5.036 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.268 3.728 5.870 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.649 4.356 6.106 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.245 5.534 7.993 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.752 6.087 7.291 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.840 4.358 9.285 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.931 4.140 7.931 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.518 2.343 7.089 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.571 3.767 10.162 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.556 2.398 10.628 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.208 0.596 7.705 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.354 0.621 9.251 1.00 0.00 H new ATOM 315 N VAL A 20 -3.386 7.743 6.124 1.00 0.00 N ATOM 316 CA VAL A 20 -2.590 8.937 6.393 1.00 0.00 C ATOM 317 C VAL A 20 -1.879 8.824 7.737 1.00 0.00 C ATOM 318 O VAL A 20 -2.518 8.700 8.782 1.00 0.00 O ATOM 319 CB VAL A 20 -3.497 10.169 6.398 1.00 0.00 C ATOM 320 CG1 VAL A 20 -2.696 11.392 6.846 1.00 0.00 C ATOM 321 CG2 VAL A 20 -4.049 10.403 4.989 1.00 0.00 C ATOM 0 H VAL A 20 -4.218 7.647 6.706 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.839 9.034 5.609 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.325 10.008 7.088 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.343 12.269 6.849 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.307 11.224 7.850 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.866 11.555 6.158 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.695 11.281 4.993 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.223 10.564 4.297 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.623 9.531 4.674 1.00 0.00 H new ATOM 331 N LYS A 21 -0.550 8.872 7.700 1.00 0.00 N ATOM 332 CA LYS A 21 0.243 8.777 8.919 1.00 0.00 C ATOM 333 C LYS A 21 1.121 10.012 9.086 1.00 0.00 C ATOM 334 O LYS A 21 1.841 10.404 8.168 1.00 0.00 O ATOM 335 CB LYS A 21 1.124 7.527 8.873 1.00 0.00 C ATOM 336 CG LYS A 21 1.883 7.388 10.196 1.00 0.00 C ATOM 337 CD LYS A 21 1.462 6.094 10.895 1.00 0.00 C ATOM 338 CE LYS A 21 2.092 4.900 10.175 1.00 0.00 C ATOM 339 NZ LYS A 21 1.501 3.635 10.699 1.00 0.00 N ATOM 0 H LYS A 21 -0.004 8.975 6.845 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.438 8.712 9.767 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.511 6.643 8.699 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.828 7.595 8.043 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.957 7.381 10.012 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.675 8.244 10.838 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.778 6.112 11.938 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.376 6.003 10.892 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.920 4.977 9.101 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.172 4.899 10.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.714 2.855 10.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.906 3.424 11.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.470 3.743 10.785 1.00 0.00 H new ATOM 353 N ASN A 22 1.054 10.621 10.265 1.00 0.00 N ATOM 354 CA ASN A 22 1.845 11.813 10.549 1.00 0.00 C ATOM 355 C ASN A 22 1.914 12.722 9.327 1.00 0.00 C ATOM 356 O ASN A 22 0.888 13.176 8.818 1.00 0.00 O ATOM 357 CB ASN A 22 3.262 11.415 10.967 1.00 0.00 C ATOM 358 CG ASN A 22 3.212 10.480 12.171 1.00 0.00 C ATOM 359 OD1 ASN A 22 2.170 10.498 12.957 1.00 0.00 O flip ATOM 360 ND2 ASN A 22 4.146 9.712 12.400 1.00 0.00 N flip ATOM 0 H ASN A 22 0.463 10.311 11.036 1.00 0.00 H new ATOM 0 HA ASN A 22 1.362 12.354 11.363 1.00 0.00 H new ATOM 0 HB2 ASN A 22 3.770 10.924 10.137 1.00 0.00 H new ATOM 0 HB3 ASN A 22 3.840 12.306 11.213 1.00 0.00 H new ATOM 0 HD21 ASN A 22 4.959 9.700 11.784 1.00 0.00 H new ATOM 0 HD22 ASN A 22 4.107 9.088 13.206 1.00 0.00 H new ATOM 367 N ARG A 23 3.131 12.987 8.866 1.00 0.00 N ATOM 368 CA ARG A 23 3.331 13.848 7.706 1.00 0.00 C ATOM 369 C ARG A 23 3.472 13.018 6.432 1.00 0.00 C ATOM 370 O ARG A 23 3.707 13.560 5.353 1.00 0.00 O ATOM 371 CB ARG A 23 4.585 14.704 7.905 1.00 0.00 C ATOM 372 CG ARG A 23 4.293 15.801 8.934 1.00 0.00 C ATOM 373 CD ARG A 23 5.607 16.341 9.506 1.00 0.00 C ATOM 374 NE ARG A 23 5.651 16.133 10.949 1.00 0.00 N ATOM 375 CZ ARG A 23 6.792 16.229 11.623 1.00 0.00 C ATOM 376 NH1 ARG A 23 7.900 16.503 10.991 1.00 0.00 N ATOM 377 NH2 ARG A 23 6.804 16.046 12.915 1.00 0.00 N ATOM 0 H ARG A 23 3.990 12.620 9.275 1.00 0.00 H new ATOM 0 HA ARG A 23 2.460 14.495 7.604 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.413 14.082 8.245 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.889 15.150 6.958 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.730 16.609 8.467 1.00 0.00 H new ATOM 0 HG3 ARG A 23 3.673 15.403 9.737 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.451 15.840 9.033 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.701 17.403 9.281 1.00 0.00 H new ATOM 0 HE ARG A 23 4.791 15.910 11.450 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.890 16.643 9.981 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.777 16.577 11.507 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.937 15.829 13.407 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.680 16.120 13.432 1.00 0.00 H new ATOM 391 N HIS A 24 3.326 11.702 6.564 1.00 0.00 N ATOM 392 CA HIS A 24 3.439 10.814 5.413 1.00 0.00 C ATOM 393 C HIS A 24 2.130 10.077 5.158 1.00 0.00 C ATOM 394 O HIS A 24 1.323 9.881 6.067 1.00 0.00 O ATOM 395 CB HIS A 24 4.544 9.780 5.650 1.00 0.00 C ATOM 396 CG HIS A 24 5.725 10.445 6.303 1.00 0.00 C ATOM 397 ND1 HIS A 24 6.275 11.695 6.154 1.00 0.00 N flip ATOM 398 CD2 HIS A 24 6.494 9.805 7.262 1.00 0.00 C flip ATOM 399 CE1 HIS A 24 7.366 11.830 7.007 1.00 0.00 C flip ATOM 400 NE2 HIS A 24 7.454 10.663 7.651 1.00 0.00 N flip ATOM 0 H HIS A 24 3.131 11.232 7.448 1.00 0.00 H new ATOM 0 HA HIS A 24 3.679 11.428 4.545 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.172 8.974 6.282 1.00 0.00 H new ATOM 0 HB3 HIS A 24 4.844 9.330 4.704 1.00 0.00 H new ATOM 0 HD2 HIS A 24 6.349 8.800 7.630 1.00 0.00 H new ATOM 0 HE1 HIS A 24 8.005 12.693 7.123 1.00 0.00 H new ATOM 0 HE2 HIS A 24 8.163 10.449 8.352 1.00 0.00 H new ATOM 409 N LEU A 25 1.947 9.644 3.919 1.00 0.00 N ATOM 410 CA LEU A 25 0.759 8.893 3.541 1.00 0.00 C ATOM 411 C LEU A 25 1.160 7.456 3.283 1.00 0.00 C ATOM 412 O LEU A 25 2.181 7.208 2.650 1.00 0.00 O ATOM 413 CB LEU A 25 0.139 9.471 2.270 1.00 0.00 C ATOM 414 CG LEU A 25 -0.869 10.562 2.634 1.00 0.00 C ATOM 415 CD1 LEU A 25 -0.166 11.660 3.433 1.00 0.00 C ATOM 416 CD2 LEU A 25 -1.453 11.158 1.353 1.00 0.00 C ATOM 0 H LEU A 25 2.607 9.800 3.157 1.00 0.00 H new ATOM 0 HA LEU A 25 0.027 8.952 4.346 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.919 9.883 1.629 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.355 8.681 1.704 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.670 10.133 3.236 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.884 12.438 3.693 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.254 11.235 4.345 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.635 12.091 2.832 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.172 11.936 1.609 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.651 11.588 0.753 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.953 10.375 0.783 1.00 0.00 H new ATOM 428 N ARG A 26 0.376 6.510 3.772 1.00 0.00 N ATOM 429 CA ARG A 26 0.714 5.110 3.570 1.00 0.00 C ATOM 430 C ARG A 26 -0.240 4.453 2.589 1.00 0.00 C ATOM 431 O ARG A 26 -1.455 4.450 2.785 1.00 0.00 O ATOM 432 CB ARG A 26 0.677 4.357 4.898 1.00 0.00 C ATOM 433 CG ARG A 26 1.195 2.933 4.681 1.00 0.00 C ATOM 434 CD ARG A 26 1.992 2.479 5.907 1.00 0.00 C ATOM 435 NE ARG A 26 1.354 2.941 7.133 1.00 0.00 N ATOM 436 CZ ARG A 26 0.142 2.521 7.476 1.00 0.00 C ATOM 437 NH1 ARG A 26 -0.511 1.700 6.700 1.00 0.00 N ATOM 438 NH2 ARG A 26 -0.395 2.928 8.591 1.00 0.00 N ATOM 0 H ARG A 26 -0.480 6.678 4.300 1.00 0.00 H new ATOM 0 HA ARG A 26 1.722 5.068 3.157 1.00 0.00 H new ATOM 0 HB2 ARG A 26 1.289 4.871 5.639 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.341 4.332 5.288 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.360 2.255 4.507 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.825 2.897 3.792 1.00 0.00 H new ATOM 0 HD2 ARG A 26 2.067 1.392 5.917 1.00 0.00 H new ATOM 0 HD3 ARG A 26 3.009 2.868 5.851 1.00 0.00 H new ATOM 0 HE ARG A 26 1.847 3.598 7.738 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -0.091 1.379 5.828 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -1.442 1.379 6.966 1.00 0.00 H new ATOM 0 HH21 ARG A 26 0.116 3.568 9.199 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.326 2.606 8.856 1.00 0.00 H new ATOM 452 N ILE A 27 0.173 3.871 1.598 1.00 0.00 N ATOM 453 CA ILE A 27 -0.617 3.194 0.585 1.00 0.00 C ATOM 454 C ILE A 27 -0.387 1.690 0.678 1.00 0.00 C ATOM 455 O ILE A 27 0.679 1.242 1.095 1.00 0.00 O ATOM 456 CB ILE A 27 -0.227 3.689 -0.813 1.00 0.00 C ATOM 457 CG1 ILE A 27 -1.080 4.905 -1.183 1.00 0.00 C ATOM 458 CG2 ILE A 27 -0.464 2.578 -1.840 1.00 0.00 C ATOM 459 CD1 ILE A 27 -0.236 5.908 -1.973 1.00 0.00 C ATOM 0 H ILE A 27 1.172 3.816 1.398 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.671 3.413 0.755 1.00 0.00 H new ATOM 0 HB ILE A 27 0.827 3.966 -0.812 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.939 4.591 -1.776 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.470 5.375 -0.280 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.186 2.934 -2.832 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.142 1.709 -1.583 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.518 2.299 -1.837 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -0.847 6.772 -2.234 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.609 6.232 -1.365 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.133 5.436 -2.884 1.00 0.00 H new ATOM 471 N TYR A 28 -1.229 0.930 0.221 1.00 0.00 N ATOM 472 CA TYR A 28 -1.114 -0.522 0.258 1.00 0.00 C ATOM 473 C TYR A 28 -1.026 -1.065 -1.161 1.00 0.00 C ATOM 474 O TYR A 28 -1.851 -0.739 -2.015 1.00 0.00 O ATOM 475 CB TYR A 28 -2.314 -1.128 0.980 1.00 0.00 C ATOM 476 CG TYR A 28 -2.208 -0.836 2.459 1.00 0.00 C ATOM 477 CD1 TYR A 28 -1.177 -1.412 3.211 1.00 0.00 C ATOM 478 CD2 TYR A 28 -3.142 0.002 3.080 1.00 0.00 C ATOM 479 CE1 TYR A 28 -1.080 -1.152 4.583 1.00 0.00 C ATOM 480 CE2 TYR A 28 -3.043 0.265 4.451 1.00 0.00 C ATOM 481 CZ TYR A 28 -2.013 -0.314 5.203 1.00 0.00 C ATOM 482 OH TYR A 28 -1.919 -0.060 6.557 1.00 0.00 O ATOM 0 H TYR A 28 -2.085 1.257 -0.226 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.209 -0.794 0.801 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.240 -0.713 0.581 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -2.348 -2.204 0.812 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.456 -2.058 2.732 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -3.939 0.445 2.501 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -0.285 -1.598 5.163 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.761 0.915 4.929 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.200 -0.603 6.943 1.00 0.00 H new ATOM 492 N ASN A 29 -0.004 -1.870 -1.413 1.00 0.00 N ATOM 493 CA ASN A 29 0.203 -2.427 -2.744 1.00 0.00 C ATOM 494 C ASN A 29 -0.964 -3.306 -3.170 1.00 0.00 C ATOM 495 O ASN A 29 -0.995 -3.802 -4.296 1.00 0.00 O ATOM 496 CB ASN A 29 1.493 -3.249 -2.766 1.00 0.00 C ATOM 497 CG ASN A 29 1.693 -3.868 -4.145 1.00 0.00 C ATOM 498 OD1 ASN A 29 1.832 -5.161 -4.257 1.00 0.00 O flip ATOM 499 ND2 ASN A 29 1.724 -3.154 -5.148 1.00 0.00 N flip ATOM 0 H ASN A 29 0.690 -2.151 -0.721 1.00 0.00 H new ATOM 0 HA ASN A 29 0.277 -1.596 -3.446 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.343 -2.614 -2.517 1.00 0.00 H new ATOM 0 HB3 ASN A 29 1.448 -4.033 -2.010 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.615 -2.144 -5.058 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.858 -3.573 -6.068 1.00 0.00 H new ATOM 506 N MET A 30 -1.921 -3.508 -2.268 1.00 0.00 N ATOM 507 CA MET A 30 -3.073 -4.351 -2.585 1.00 0.00 C ATOM 508 C MET A 30 -4.292 -3.967 -1.756 1.00 0.00 C ATOM 509 O MET A 30 -4.270 -4.044 -0.534 1.00 0.00 O ATOM 510 CB MET A 30 -2.725 -5.809 -2.303 1.00 0.00 C ATOM 511 CG MET A 30 -1.236 -6.044 -2.562 1.00 0.00 C ATOM 512 SD MET A 30 -0.799 -7.741 -2.118 1.00 0.00 S ATOM 513 CE MET A 30 0.853 -7.368 -1.483 1.00 0.00 C ATOM 0 H MET A 30 -1.925 -3.109 -1.329 1.00 0.00 H new ATOM 0 HA MET A 30 -3.313 -4.209 -3.639 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.968 -6.057 -1.270 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.322 -6.464 -2.937 1.00 0.00 H new ATOM 0 HG2 MET A 30 -1.007 -5.862 -3.612 1.00 0.00 H new ATOM 0 HG3 MET A 30 -0.641 -5.341 -1.980 1.00 0.00 H new ATOM 0 HE1 MET A 30 1.510 -8.220 -1.656 1.00 0.00 H new ATOM 0 HE2 MET A 30 1.251 -6.493 -1.996 1.00 0.00 H new ATOM 0 HE3 MET A 30 0.795 -7.166 -0.413 1.00 0.00 H new ATOM 523 N CYS A 31 -5.361 -3.566 -2.427 1.00 0.00 N ATOM 524 CA CYS A 31 -6.582 -3.196 -1.727 1.00 0.00 C ATOM 525 C CYS A 31 -7.209 -4.414 -1.060 1.00 0.00 C ATOM 526 O CYS A 31 -6.848 -5.553 -1.358 1.00 0.00 O ATOM 527 CB CYS A 31 -7.574 -2.571 -2.706 1.00 0.00 C ATOM 528 SG CYS A 31 -6.688 -1.414 -3.770 1.00 0.00 S ATOM 0 H CYS A 31 -5.409 -3.489 -3.443 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.332 -2.469 -0.955 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.052 -3.346 -3.306 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.366 -2.055 -2.163 1.00 0.00 H new ATOM 0 HG CYS A 31 -7.133 -1.516 -4.987 1.00 0.00 H new ATOM 533 N LYS A 32 -8.155 -4.165 -0.165 1.00 0.00 N ATOM 534 CA LYS A 32 -8.836 -5.249 0.531 1.00 0.00 C ATOM 535 C LYS A 32 -9.068 -6.421 -0.415 1.00 0.00 C ATOM 536 O LYS A 32 -8.777 -7.570 -0.085 1.00 0.00 O ATOM 537 CB LYS A 32 -10.180 -4.750 1.059 1.00 0.00 C ATOM 538 CG LYS A 32 -10.590 -5.561 2.290 1.00 0.00 C ATOM 539 CD LYS A 32 -11.983 -5.122 2.749 1.00 0.00 C ATOM 540 CE LYS A 32 -11.940 -4.742 4.231 1.00 0.00 C ATOM 541 NZ LYS A 32 -10.901 -3.692 4.444 1.00 0.00 N ATOM 0 H LYS A 32 -8.467 -3.229 0.095 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.213 -5.582 1.361 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -10.110 -3.693 1.316 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.941 -4.840 0.284 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.592 -6.625 2.054 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.868 -5.414 3.093 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -12.322 -4.273 2.155 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -12.700 -5.928 2.591 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -12.915 -4.375 4.552 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.715 -5.620 4.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.217 -3.036 5.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.009 -4.140 4.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -10.751 -3.167 3.559 1.00 0.00 H new ATOM 555 N THR A 33 -9.596 -6.115 -1.593 1.00 0.00 N ATOM 556 CA THR A 33 -9.873 -7.138 -2.594 1.00 0.00 C ATOM 557 C THR A 33 -8.577 -7.762 -3.100 1.00 0.00 C ATOM 558 O THR A 33 -8.340 -8.956 -2.922 1.00 0.00 O ATOM 559 CB THR A 33 -10.637 -6.521 -3.768 1.00 0.00 C ATOM 560 OG1 THR A 33 -11.703 -5.724 -3.270 1.00 0.00 O ATOM 561 CG2 THR A 33 -11.199 -7.633 -4.653 1.00 0.00 C ATOM 0 H THR A 33 -9.841 -5.167 -1.879 1.00 0.00 H new ATOM 0 HA THR A 33 -10.479 -7.917 -2.132 1.00 0.00 H new ATOM 0 HB THR A 33 -9.962 -5.899 -4.356 1.00 0.00 H new ATOM 0 HG1 THR A 33 -12.192 -5.327 -4.020 1.00 0.00 H new ATOM 0 HG21 THR A 33 -11.743 -7.193 -5.489 1.00 0.00 H new ATOM 0 HG22 THR A 33 -10.380 -8.244 -5.034 1.00 0.00 H new ATOM 0 HG23 THR A 33 -11.875 -8.257 -4.068 1.00 0.00 H new ATOM 569 N CYS A 34 -7.746 -6.945 -3.736 1.00 0.00 N ATOM 570 CA CYS A 34 -6.478 -7.425 -4.272 1.00 0.00 C ATOM 571 C CYS A 34 -5.599 -7.998 -3.165 1.00 0.00 C ATOM 572 O CYS A 34 -4.781 -8.884 -3.411 1.00 0.00 O ATOM 573 CB CYS A 34 -5.748 -6.291 -4.981 1.00 0.00 C ATOM 574 SG CYS A 34 -6.780 -4.811 -4.925 1.00 0.00 S ATOM 0 H CYS A 34 -7.925 -5.953 -3.893 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.689 -8.220 -4.987 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.789 -6.101 -4.500 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -5.537 -6.566 -6.015 1.00 0.00 H new ATOM 0 HG CYS A 34 -7.949 -5.078 -5.428 1.00 0.00 H new ATOM 579 N PHE A 35 -5.772 -7.495 -1.946 1.00 0.00 N ATOM 580 CA PHE A 35 -4.981 -7.984 -0.819 1.00 0.00 C ATOM 581 C PHE A 35 -5.327 -9.440 -0.554 1.00 0.00 C ATOM 582 O PHE A 35 -4.445 -10.282 -0.396 1.00 0.00 O ATOM 583 CB PHE A 35 -5.249 -7.148 0.437 1.00 0.00 C ATOM 584 CG PHE A 35 -4.476 -7.728 1.598 1.00 0.00 C ATOM 585 CD1 PHE A 35 -3.081 -7.611 1.638 1.00 0.00 C ATOM 586 CD2 PHE A 35 -5.151 -8.387 2.634 1.00 0.00 C ATOM 587 CE1 PHE A 35 -2.362 -8.149 2.712 1.00 0.00 C ATOM 588 CE2 PHE A 35 -4.432 -8.925 3.708 1.00 0.00 C ATOM 589 CZ PHE A 35 -3.038 -8.807 3.747 1.00 0.00 C ATOM 0 H PHE A 35 -6.441 -6.761 -1.714 1.00 0.00 H new ATOM 0 HA PHE A 35 -3.924 -7.897 -1.068 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.952 -6.113 0.269 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.315 -7.141 0.662 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -2.559 -7.105 0.839 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.227 -8.480 2.604 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -1.286 -8.057 2.742 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.953 -9.431 4.507 1.00 0.00 H new ATOM 0 HZ PHE A 35 -2.484 -9.223 4.575 1.00 0.00 H new ATOM 599 N ASN A 36 -6.621 -9.730 -0.537 1.00 0.00 N ATOM 600 CA ASN A 36 -7.084 -11.091 -0.328 1.00 0.00 C ATOM 601 C ASN A 36 -6.656 -11.947 -1.505 1.00 0.00 C ATOM 602 O ASN A 36 -6.249 -13.097 -1.350 1.00 0.00 O ATOM 603 CB ASN A 36 -8.607 -11.105 -0.216 1.00 0.00 C ATOM 604 CG ASN A 36 -9.036 -10.531 1.129 1.00 0.00 C ATOM 605 OD1 ASN A 36 -9.613 -11.239 1.954 1.00 0.00 O ATOM 606 ND2 ASN A 36 -8.788 -9.278 1.400 1.00 0.00 N ATOM 0 H ASN A 36 -7.364 -9.043 -0.665 1.00 0.00 H new ATOM 0 HA ASN A 36 -6.653 -11.486 0.592 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -9.045 -10.522 -1.026 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -8.978 -12.124 -0.321 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -9.073 -8.884 2.297 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -8.310 -8.693 0.715 1.00 0.00 H new ATOM 613 N ASN A 37 -6.745 -11.352 -2.685 1.00 0.00 N ATOM 614 CA ASN A 37 -6.360 -12.030 -3.914 1.00 0.00 C ATOM 615 C ASN A 37 -4.868 -12.296 -3.906 1.00 0.00 C ATOM 616 O ASN A 37 -4.392 -13.291 -4.452 1.00 0.00 O ATOM 617 CB ASN A 37 -6.715 -11.163 -5.118 1.00 0.00 C ATOM 618 CG ASN A 37 -7.102 -12.044 -6.299 1.00 0.00 C ATOM 619 OD1 ASN A 37 -7.627 -13.142 -6.112 1.00 0.00 O ATOM 620 ND2 ASN A 37 -6.870 -11.628 -7.514 1.00 0.00 N ATOM 0 H ASN A 37 -7.081 -10.398 -2.818 1.00 0.00 H new ATOM 0 HA ASN A 37 -6.897 -12.976 -3.981 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.539 -10.496 -4.866 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -5.866 -10.534 -5.386 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.124 -12.213 -8.310 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.435 -10.718 -7.667 1.00 0.00 H new ATOM 627 N SER A 38 -4.143 -11.396 -3.265 1.00 0.00 N ATOM 628 CA SER A 38 -2.701 -11.527 -3.163 1.00 0.00 C ATOM 629 C SER A 38 -2.374 -12.768 -2.360 1.00 0.00 C ATOM 630 O SER A 38 -1.345 -13.408 -2.573 1.00 0.00 O ATOM 631 CB SER A 38 -2.102 -10.294 -2.494 1.00 0.00 C ATOM 632 OG SER A 38 -2.341 -10.353 -1.094 1.00 0.00 O ATOM 0 H SER A 38 -4.528 -10.569 -2.809 1.00 0.00 H new ATOM 0 HA SER A 38 -2.273 -11.615 -4.162 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.031 -10.245 -2.689 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.544 -9.389 -2.912 1.00 0.00 H new ATOM 0 HG SER A 38 -3.287 -10.552 -0.932 1.00 0.00 H new ATOM 638 N ILE A 39 -3.278 -13.127 -1.460 1.00 0.00 N ATOM 639 CA ILE A 39 -3.077 -14.323 -0.667 1.00 0.00 C ATOM 640 C ILE A 39 -3.116 -15.496 -1.614 1.00 0.00 C ATOM 641 O ILE A 39 -2.437 -16.505 -1.429 1.00 0.00 O ATOM 642 CB ILE A 39 -4.176 -14.469 0.389 1.00 0.00 C ATOM 643 CG1 ILE A 39 -4.385 -13.132 1.099 1.00 0.00 C ATOM 644 CG2 ILE A 39 -3.767 -15.531 1.412 1.00 0.00 C ATOM 645 CD1 ILE A 39 -3.354 -12.978 2.218 1.00 0.00 C ATOM 0 H ILE A 39 -4.140 -12.617 -1.265 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.123 -14.271 -0.142 1.00 0.00 H new ATOM 0 HB ILE A 39 -5.104 -14.771 -0.096 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -4.289 -12.312 0.387 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -5.393 -13.081 1.510 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.550 -15.634 2.163 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.621 -16.486 0.907 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.838 -15.231 1.896 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -3.505 -12.024 2.723 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -3.471 -13.791 2.935 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -2.350 -13.010 1.795 1.00 0.00 H new ATOM 657 N LYS A 40 -3.911 -15.322 -2.655 1.00 0.00 N ATOM 658 CA LYS A 40 -4.045 -16.330 -3.686 1.00 0.00 C ATOM 659 C LYS A 40 -2.852 -16.253 -4.627 1.00 0.00 C ATOM 660 O LYS A 40 -2.000 -17.142 -4.662 1.00 0.00 O ATOM 661 CB LYS A 40 -5.331 -16.096 -4.472 1.00 0.00 C ATOM 662 CG LYS A 40 -6.389 -17.115 -4.039 1.00 0.00 C ATOM 663 CD LYS A 40 -7.677 -16.882 -4.830 1.00 0.00 C ATOM 664 CE LYS A 40 -8.452 -15.716 -4.213 1.00 0.00 C ATOM 665 NZ LYS A 40 -9.868 -15.763 -4.673 1.00 0.00 N ATOM 0 H LYS A 40 -4.476 -14.486 -2.807 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.082 -17.316 -3.224 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.695 -15.083 -4.300 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.138 -16.188 -5.541 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.024 -18.128 -4.208 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.584 -17.021 -2.971 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -7.442 -16.665 -5.872 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -8.289 -17.784 -4.822 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -8.410 -15.772 -3.125 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -7.996 -14.769 -4.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -10.396 -14.971 -4.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -9.899 -15.690 -5.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -10.300 -16.662 -4.377 1.00 0.00 H new ATOM 679 N SER A 41 -2.812 -15.164 -5.383 1.00 0.00 N ATOM 680 CA SER A 41 -1.739 -14.926 -6.336 1.00 0.00 C ATOM 681 C SER A 41 -0.419 -14.678 -5.620 1.00 0.00 C ATOM 682 O SER A 41 0.597 -15.299 -5.932 1.00 0.00 O ATOM 683 CB SER A 41 -2.077 -13.718 -7.208 1.00 0.00 C ATOM 684 OG SER A 41 -3.058 -14.090 -8.167 1.00 0.00 O ATOM 0 H SER A 41 -3.517 -14.427 -5.353 1.00 0.00 H new ATOM 0 HA SER A 41 -1.636 -15.814 -6.960 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.448 -12.901 -6.589 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.180 -13.355 -7.710 1.00 0.00 H new ATOM 0 HG SER A 41 -3.278 -13.316 -8.727 1.00 0.00 H new ATOM 690 N GLY A 42 -0.442 -13.756 -4.663 1.00 0.00 N ATOM 691 CA GLY A 42 0.761 -13.421 -3.911 1.00 0.00 C ATOM 692 C GLY A 42 1.218 -14.605 -3.075 1.00 0.00 C ATOM 693 O GLY A 42 2.394 -14.967 -3.085 1.00 0.00 O ATOM 0 H GLY A 42 -1.274 -13.231 -4.392 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.555 -13.126 -4.597 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.565 -12.566 -3.264 1.00 0.00 H new ATOM 697 N ASP A 43 0.275 -15.206 -2.363 1.00 0.00 N ATOM 698 CA ASP A 43 0.575 -16.361 -1.522 1.00 0.00 C ATOM 699 C ASP A 43 1.716 -16.054 -0.557 1.00 0.00 C ATOM 700 O ASP A 43 1.517 -15.991 0.656 1.00 0.00 O ATOM 701 CB ASP A 43 0.954 -17.551 -2.403 1.00 0.00 C ATOM 702 CG ASP A 43 1.324 -18.748 -1.534 1.00 0.00 C ATOM 703 OD1 ASP A 43 1.739 -18.533 -0.407 1.00 0.00 O ATOM 704 OD2 ASP A 43 1.186 -19.864 -2.008 1.00 0.00 O ATOM 0 H ASP A 43 -0.703 -14.915 -2.349 1.00 0.00 H new ATOM 0 HA ASP A 43 -0.313 -16.601 -0.938 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.121 -17.810 -3.057 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.793 -17.285 -3.046 1.00 0.00 H new ATOM 756 N HIS A 47 2.489 -8.964 0.733 1.00 0.00 N ATOM 757 CA HIS A 47 2.893 -7.823 1.553 1.00 0.00 C ATOM 758 C HIS A 47 3.633 -6.777 0.719 1.00 0.00 C ATOM 759 O HIS A 47 4.158 -7.080 -0.352 1.00 0.00 O ATOM 760 CB HIS A 47 3.800 -8.299 2.687 1.00 0.00 C ATOM 761 CG HIS A 47 2.959 -8.826 3.816 1.00 0.00 C ATOM 762 ND1 HIS A 47 1.627 -8.477 3.972 1.00 0.00 N ATOM 763 CD2 HIS A 47 3.248 -9.676 4.856 1.00 0.00 C ATOM 764 CE1 HIS A 47 1.167 -9.109 5.067 1.00 0.00 C ATOM 765 NE2 HIS A 47 2.114 -9.853 5.644 1.00 0.00 N ATOM 0 HA HIS A 47 1.993 -7.365 1.962 1.00 0.00 H new ATOM 0 HB2 HIS A 47 4.472 -9.078 2.326 1.00 0.00 H new ATOM 0 HB3 HIS A 47 4.424 -7.477 3.037 1.00 0.00 H new ATOM 0 HD2 HIS A 47 4.208 -10.137 5.035 1.00 0.00 H new ATOM 0 HE1 HIS A 47 0.155 -9.025 5.435 1.00 0.00 H new ATOM 0 HE2 HIS A 47 2.026 -10.428 6.482 1.00 0.00 H new ATOM 774 N GLY A 48 3.675 -5.546 1.228 1.00 0.00 N ATOM 775 CA GLY A 48 4.360 -4.455 0.536 1.00 0.00 C ATOM 776 C GLY A 48 3.484 -3.204 0.466 1.00 0.00 C ATOM 777 O GLY A 48 2.394 -3.233 -0.104 1.00 0.00 O ATOM 0 H GLY A 48 3.245 -5.280 2.114 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.291 -4.221 1.053 1.00 0.00 H new ATOM 0 HA3 GLY A 48 4.626 -4.772 -0.472 1.00 0.00 H new ATOM 781 N HIS A 49 3.968 -2.104 1.045 1.00 0.00 N ATOM 782 CA HIS A 49 3.209 -0.855 1.037 1.00 0.00 C ATOM 783 C HIS A 49 4.080 0.310 0.580 1.00 0.00 C ATOM 784 O HIS A 49 5.309 0.230 0.602 1.00 0.00 O ATOM 785 CB HIS A 49 2.654 -0.559 2.432 1.00 0.00 C ATOM 786 CG HIS A 49 3.746 -0.729 3.452 1.00 0.00 C ATOM 787 ND1 HIS A 49 4.537 -1.866 3.512 1.00 0.00 N ATOM 788 CD2 HIS A 49 4.203 0.096 4.451 1.00 0.00 C ATOM 789 CE1 HIS A 49 5.418 -1.696 4.516 1.00 0.00 C ATOM 790 NE2 HIS A 49 5.256 -0.517 5.120 1.00 0.00 N ATOM 0 H HIS A 49 4.870 -2.053 1.519 1.00 0.00 H new ATOM 0 HA HIS A 49 2.383 -0.972 0.336 1.00 0.00 H new ATOM 0 HB2 HIS A 49 2.261 0.457 2.471 1.00 0.00 H new ATOM 0 HB3 HIS A 49 1.825 -1.231 2.655 1.00 0.00 H new ATOM 0 HD2 HIS A 49 3.804 1.073 4.682 1.00 0.00 H new ATOM 0 HE1 HIS A 49 6.164 -2.424 4.798 1.00 0.00 H new ATOM 0 HE2 HIS A 49 5.791 -0.145 5.905 1.00 0.00 H new ATOM 799 N VAL A 50 3.579 1.405 0.091 1.00 0.00 N ATOM 800 CA VAL A 50 4.287 2.592 -0.372 1.00 0.00 C ATOM 801 C VAL A 50 3.983 3.782 0.540 1.00 0.00 C ATOM 802 O VAL A 50 2.825 4.041 0.867 1.00 0.00 O ATOM 803 CB VAL A 50 3.861 2.908 -1.811 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.849 4.422 -2.035 1.00 0.00 C ATOM 805 CG2 VAL A 50 4.845 2.257 -2.786 1.00 0.00 C ATOM 0 H VAL A 50 2.570 1.514 -0.009 1.00 0.00 H new ATOM 0 HA VAL A 50 5.360 2.403 -0.345 1.00 0.00 H new ATOM 0 HB VAL A 50 2.859 2.515 -1.981 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.545 4.636 -3.060 1.00 0.00 H new ATOM 0 HG12 VAL A 50 3.146 4.887 -1.344 1.00 0.00 H new ATOM 0 HG13 VAL A 50 4.847 4.823 -1.861 1.00 0.00 H new ATOM 0 HG21 VAL A 50 4.544 2.480 -3.810 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.846 2.649 -2.608 1.00 0.00 H new ATOM 0 HG23 VAL A 50 4.846 1.177 -2.635 1.00 0.00 H new ATOM 815 N ASP A 51 4.867 4.500 0.998 1.00 0.00 N ATOM 816 CA ASP A 51 4.678 5.663 1.858 1.00 0.00 C ATOM 817 C ASP A 51 5.129 6.937 1.151 1.00 0.00 C ATOM 818 O ASP A 51 6.181 6.965 0.514 1.00 0.00 O ATOM 819 CB ASP A 51 5.462 5.503 3.163 1.00 0.00 C ATOM 820 CG ASP A 51 5.107 4.176 3.824 1.00 0.00 C ATOM 821 OD1 ASP A 51 5.005 3.190 3.113 1.00 0.00 O ATOM 822 OD2 ASP A 51 4.943 4.166 5.033 1.00 0.00 O ATOM 0 H ASP A 51 5.852 4.325 0.799 1.00 0.00 H new ATOM 0 HA ASP A 51 3.615 5.738 2.086 1.00 0.00 H new ATOM 0 HB2 ASP A 51 6.532 5.544 2.961 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.233 6.328 3.838 1.00 0.00 H new ATOM 827 N TRP A 52 4.326 7.989 1.276 1.00 0.00 N ATOM 828 CA TRP A 52 4.651 9.266 0.652 1.00 0.00 C ATOM 829 C TRP A 52 5.032 10.288 1.713 1.00 0.00 C ATOM 830 O TRP A 52 4.458 10.308 2.798 1.00 0.00 O ATOM 831 CB TRP A 52 3.445 9.784 -0.140 1.00 0.00 C ATOM 832 CG TRP A 52 3.876 10.174 -1.517 1.00 0.00 C ATOM 833 CD1 TRP A 52 4.076 11.444 -1.938 1.00 0.00 C ATOM 834 CD2 TRP A 52 4.163 9.314 -2.657 1.00 0.00 C ATOM 835 NE1 TRP A 52 4.470 11.418 -3.264 1.00 0.00 N ATOM 836 CE2 TRP A 52 4.539 10.129 -3.752 1.00 0.00 C ATOM 837 CE3 TRP A 52 4.137 7.921 -2.845 1.00 0.00 C ATOM 838 CZ2 TRP A 52 4.874 9.580 -4.989 1.00 0.00 C ATOM 839 CZ3 TRP A 52 4.474 7.365 -4.090 1.00 0.00 C ATOM 840 CH2 TRP A 52 4.842 8.194 -5.159 1.00 0.00 C ATOM 0 H TRP A 52 3.451 7.983 1.800 1.00 0.00 H new ATOM 0 HA TRP A 52 5.494 9.118 -0.023 1.00 0.00 H new ATOM 0 HB2 TRP A 52 2.675 9.014 -0.194 1.00 0.00 H new ATOM 0 HB3 TRP A 52 3.004 10.641 0.370 1.00 0.00 H new ATOM 0 HD1 TRP A 52 3.949 12.333 -1.337 1.00 0.00 H new ATOM 0 HE1 TRP A 52 4.683 12.250 -3.814 1.00 0.00 H new ATOM 0 HE3 TRP A 52 3.856 7.274 -2.027 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 5.156 10.222 -5.810 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 4.450 6.294 -4.224 1.00 0.00 H new ATOM 0 HH2 TRP A 52 5.101 7.761 -6.114 1.00 0.00 H new ATOM 851 N LEU A 53 5.818 11.116 1.529 1.00 0.00 N ATOM 852 CA LEU A 53 6.262 12.133 2.471 1.00 0.00 C ATOM 853 C LEU A 53 5.810 13.514 2.016 1.00 0.00 C ATOM 854 O LEU A 53 5.477 13.719 0.849 1.00 0.00 O ATOM 855 CB LEU A 53 7.786 12.106 2.600 1.00 0.00 C ATOM 856 CG LEU A 53 8.211 10.840 3.343 1.00 0.00 C ATOM 857 CD1 LEU A 53 8.347 9.685 2.350 1.00 0.00 C ATOM 858 CD2 LEU A 53 9.558 11.082 4.030 1.00 0.00 C ATOM 0 H LEU A 53 6.292 11.201 0.630 1.00 0.00 H new ATOM 0 HA LEU A 53 5.817 11.918 3.443 1.00 0.00 H new ATOM 0 HB2 LEU A 53 8.246 12.133 1.612 1.00 0.00 H new ATOM 0 HB3 LEU A 53 8.132 12.989 3.137 1.00 0.00 H new ATOM 0 HG LEU A 53 7.459 10.588 4.091 1.00 0.00 H new ATOM 0 HD11 LEU A 53 8.650 8.783 2.881 1.00 0.00 H new ATOM 0 HD12 LEU A 53 7.389 9.513 1.859 1.00 0.00 H new ATOM 0 HD13 LEU A 53 9.099 9.935 1.601 1.00 0.00 H new ATOM 0 HD21 LEU A 53 9.863 10.180 4.561 1.00 0.00 H new ATOM 0 HD22 LEU A 53 10.309 11.334 3.281 1.00 0.00 H new ATOM 0 HD23 LEU A 53 9.463 11.905 4.738 1.00 0.00 H new ATOM 870 N MET A 54 5.974 14.476 2.818 1.00 0.00 N ATOM 871 CA MET A 54 5.551 15.836 2.523 1.00 0.00 C ATOM 872 C MET A 54 6.271 16.384 1.293 1.00 0.00 C ATOM 873 O MET A 54 6.024 17.515 0.876 1.00 0.00 O ATOM 874 CB MET A 54 5.832 16.732 3.731 1.00 0.00 C ATOM 875 CG MET A 54 7.344 16.844 3.942 1.00 0.00 C ATOM 876 SD MET A 54 7.681 17.949 5.336 1.00 0.00 S ATOM 877 CE MET A 54 9.470 17.676 5.420 1.00 0.00 C ATOM 0 H MET A 54 6.415 14.372 3.732 1.00 0.00 H new ATOM 0 HA MET A 54 4.482 15.825 2.312 1.00 0.00 H new ATOM 0 HB2 MET A 54 5.402 17.721 3.572 1.00 0.00 H new ATOM 0 HB3 MET A 54 5.359 16.319 4.622 1.00 0.00 H new ATOM 0 HG2 MET A 54 7.769 15.859 4.135 1.00 0.00 H new ATOM 0 HG3 MET A 54 7.820 17.225 3.039 1.00 0.00 H new ATOM 0 HE1 MET A 54 9.892 18.273 6.228 1.00 0.00 H new ATOM 0 HE2 MET A 54 9.669 16.621 5.607 1.00 0.00 H new ATOM 0 HE3 MET A 54 9.928 17.970 4.475 1.00 0.00 H new ATOM 887 N TYR A 55 7.158 15.580 0.711 1.00 0.00 N ATOM 888 CA TYR A 55 7.891 16.015 -0.474 1.00 0.00 C ATOM 889 C TYR A 55 8.745 14.882 -1.044 1.00 0.00 C ATOM 890 O TYR A 55 9.520 15.090 -1.977 1.00 0.00 O ATOM 891 CB TYR A 55 8.783 17.215 -0.126 1.00 0.00 C ATOM 892 CG TYR A 55 10.188 16.746 0.174 1.00 0.00 C ATOM 893 CD1 TYR A 55 10.487 16.183 1.420 1.00 0.00 C ATOM 894 CD2 TYR A 55 11.187 16.869 -0.798 1.00 0.00 C ATOM 895 CE1 TYR A 55 11.788 15.746 1.696 1.00 0.00 C ATOM 896 CE2 TYR A 55 12.488 16.431 -0.522 1.00 0.00 C ATOM 897 CZ TYR A 55 12.788 15.869 0.724 1.00 0.00 C ATOM 898 OH TYR A 55 14.071 15.436 0.994 1.00 0.00 O ATOM 0 H TYR A 55 7.384 14.639 1.034 1.00 0.00 H new ATOM 0 HA TYR A 55 7.165 16.308 -1.232 1.00 0.00 H new ATOM 0 HB2 TYR A 55 8.796 17.921 -0.956 1.00 0.00 H new ATOM 0 HB3 TYR A 55 8.376 17.743 0.736 1.00 0.00 H new ATOM 0 HD1 TYR A 55 9.714 16.086 2.168 1.00 0.00 H new ATOM 0 HD2 TYR A 55 10.955 17.301 -1.760 1.00 0.00 H new ATOM 0 HE1 TYR A 55 12.020 15.314 2.658 1.00 0.00 H new ATOM 0 HE2 TYR A 55 13.260 16.527 -1.271 1.00 0.00 H new ATOM 0 HH TYR A 55 14.641 15.594 0.212 1.00 0.00 H new ATOM 908 N THR A 56 8.792 13.710 -0.605 1.00 0.00 N ATOM 909 CA THR A 56 9.565 12.565 -1.074 1.00 0.00 C ATOM 910 C THR A 56 8.717 11.298 -1.078 1.00 0.00 C ATOM 911 O THR A 56 7.683 11.230 -0.417 1.00 0.00 O ATOM 912 CB THR A 56 10.792 12.364 -0.180 1.00 0.00 C ATOM 913 OG1 THR A 56 10.667 13.176 0.980 1.00 0.00 O ATOM 914 CG2 THR A 56 12.058 12.758 -0.943 1.00 0.00 C ATOM 0 H THR A 56 8.226 13.451 0.203 1.00 0.00 H new ATOM 0 HA THR A 56 9.887 12.766 -2.096 1.00 0.00 H new ATOM 0 HB THR A 56 10.859 11.316 0.111 1.00 0.00 H new ATOM 0 HG1 THR A 56 10.899 14.102 0.758 1.00 0.00 H new ATOM 0 HG21 THR A 56 12.928 12.613 -0.303 1.00 0.00 H new ATOM 0 HG22 THR A 56 12.155 12.136 -1.833 1.00 0.00 H new ATOM 0 HG23 THR A 56 11.994 13.806 -1.237 1.00 0.00 H new ATOM 922 N ASP A 57 8.980 10.274 -1.691 1.00 0.00 N ATOM 923 CA ASP A 57 8.256 9.011 -1.769 1.00 0.00 C ATOM 924 C ASP A 57 9.062 7.897 -1.106 1.00 0.00 C ATOM 925 O ASP A 57 10.285 7.982 -1.008 1.00 0.00 O ATOM 926 CB ASP A 57 7.987 8.653 -3.232 1.00 0.00 C ATOM 927 CG ASP A 57 7.825 7.145 -3.380 1.00 0.00 C ATOM 928 OD1 ASP A 57 6.856 6.618 -2.858 1.00 0.00 O ATOM 929 OD2 ASP A 57 8.670 6.537 -4.016 1.00 0.00 O ATOM 0 H ASP A 57 9.827 10.232 -2.257 1.00 0.00 H new ATOM 0 HA ASP A 57 7.306 9.120 -1.245 1.00 0.00 H new ATOM 0 HB2 ASP A 57 7.086 9.159 -3.579 1.00 0.00 H new ATOM 0 HB3 ASP A 57 8.809 9.002 -3.857 1.00 0.00 H new ATOM 934 N ALA A 58 8.371 6.857 -0.649 1.00 0.00 N ATOM 935 CA ALA A 58 9.042 5.738 0.004 1.00 0.00 C ATOM 936 C ALA A 58 8.440 4.411 -0.449 1.00 0.00 C ATOM 937 O ALA A 58 7.279 4.351 -0.852 1.00 0.00 O ATOM 938 CB ALA A 58 8.912 5.869 1.523 1.00 0.00 C ATOM 0 H ALA A 58 7.357 6.766 -0.717 1.00 0.00 H new ATOM 0 HA ALA A 58 10.096 5.757 -0.274 1.00 0.00 H new ATOM 0 HB1 ALA A 58 9.415 5.031 2.005 1.00 0.00 H new ATOM 0 HB2 ALA A 58 9.371 6.803 1.848 1.00 0.00 H new ATOM 0 HB3 ALA A 58 7.858 5.867 1.799 1.00 0.00 H new ATOM 944 N LYS A 59 9.235 3.348 -0.371 1.00 0.00 N ATOM 945 CA LYS A 59 8.769 2.027 -0.769 1.00 0.00 C ATOM 946 C LYS A 59 9.302 0.970 0.181 1.00 0.00 C ATOM 947 O LYS A 59 10.486 0.963 0.515 1.00 0.00 O ATOM 948 CB LYS A 59 9.240 1.693 -2.182 1.00 0.00 C ATOM 949 CG LYS A 59 8.291 2.316 -3.206 1.00 0.00 C ATOM 950 CD LYS A 59 8.880 2.157 -4.608 1.00 0.00 C ATOM 951 CE LYS A 59 9.000 0.670 -4.946 1.00 0.00 C ATOM 952 NZ LYS A 59 9.063 0.501 -6.427 1.00 0.00 N ATOM 0 H LYS A 59 10.199 3.376 -0.038 1.00 0.00 H new ATOM 0 HA LYS A 59 7.679 2.036 -0.740 1.00 0.00 H new ATOM 0 HB2 LYS A 59 10.252 2.068 -2.336 1.00 0.00 H new ATOM 0 HB3 LYS A 59 9.276 0.612 -2.317 1.00 0.00 H new ATOM 0 HG2 LYS A 59 7.315 1.834 -3.153 1.00 0.00 H new ATOM 0 HG3 LYS A 59 8.138 3.372 -2.981 1.00 0.00 H new ATOM 0 HD2 LYS A 59 8.245 2.657 -5.339 1.00 0.00 H new ATOM 0 HD3 LYS A 59 9.860 2.632 -4.658 1.00 0.00 H new ATOM 0 HE2 LYS A 59 9.894 0.252 -4.483 1.00 0.00 H new ATOM 0 HE3 LYS A 59 8.147 0.124 -4.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 9.145 -0.510 -6.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 8.198 0.886 -6.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 9.890 1.009 -6.799 1.00 0.00 H new ATOM 966 N GLU A 60 8.431 0.068 0.601 1.00 0.00 N ATOM 967 CA GLU A 60 8.843 -0.994 1.496 1.00 0.00 C ATOM 968 C GLU A 60 8.153 -2.295 1.113 1.00 0.00 C ATOM 969 O GLU A 60 7.181 -2.708 1.746 1.00 0.00 O ATOM 970 CB GLU A 60 8.507 -0.619 2.940 1.00 0.00 C ATOM 971 CG GLU A 60 8.892 -1.769 3.872 1.00 0.00 C ATOM 972 CD GLU A 60 10.362 -2.125 3.679 1.00 0.00 C ATOM 973 OE1 GLU A 60 11.200 -1.374 4.151 1.00 0.00 O ATOM 974 OE2 GLU A 60 10.628 -3.142 3.059 1.00 0.00 O ATOM 0 H GLU A 60 7.445 0.051 0.339 1.00 0.00 H new ATOM 0 HA GLU A 60 9.921 -1.133 1.412 1.00 0.00 H new ATOM 0 HB2 GLU A 60 9.041 0.287 3.225 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.442 -0.404 3.032 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.711 -1.484 4.909 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.268 -2.639 3.667 1.00 0.00 H new