USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=13 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 180:sc= 0.188 USER MOD Set 1.2: A 34 CYS SG : rot 51:sc= -4.31! USER MOD Single : A 21 LYS NZ :NH3+ -157:sc= -3.33! (180deg=-4.75!) USER MOD Single : A 22 ASN : amide:sc= -2.23! C(o=-2.2!,f=-5.4!) USER MOD Single : A 24 HIS : no HD1:sc= -3.06! C(o=-3.1!,f=-4.6!) USER MOD Single : A 28 TYR OH : rot 30:sc= 0.815 USER MOD Single : A 29 ASN : amide:sc= -1.77 X(o=-1.8,f=-1.7) USER MOD Single : A 30 MET CE :methyl 144:sc= -0.804 (180deg=-1.15) USER MOD Single : A 32 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.0956) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN :FLIP amide:sc= -0.9 F(o=-1.7,f=-0.9) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot -82:sc= 1.25 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 :FLIP no HE2:sc= -1.05 F(o=-2.6!,f=-1.1) USER MOD Single : A 49 HIS : no HD1:sc= -2.67! C(o=-2.7!,f=-5!) 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 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 231 N ARG A 16 -3.930 1.462 -4.704 1.00 0.00 N ATOM 232 CA ARG A 16 -5.316 1.848 -4.450 1.00 0.00 C ATOM 233 C ARG A 16 -5.517 2.110 -2.965 1.00 0.00 C ATOM 234 O ARG A 16 -5.516 3.259 -2.521 1.00 0.00 O ATOM 235 CB ARG A 16 -6.268 0.738 -4.897 1.00 0.00 C ATOM 236 CG ARG A 16 -7.669 1.320 -5.107 1.00 0.00 C ATOM 237 CD ARG A 16 -8.296 1.651 -3.750 1.00 0.00 C ATOM 238 NE ARG A 16 -9.719 1.332 -3.764 1.00 0.00 N ATOM 239 CZ ARG A 16 -10.592 2.104 -4.402 1.00 0.00 C ATOM 240 NH1 ARG A 16 -10.182 3.177 -5.023 1.00 0.00 N ATOM 241 NH2 ARG A 16 -11.859 1.791 -4.406 1.00 0.00 N ATOM 0 HA ARG A 16 -5.531 2.755 -5.015 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.908 0.286 -5.821 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -6.300 -0.052 -4.147 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.612 2.218 -5.722 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -8.294 0.606 -5.643 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.797 1.086 -2.963 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -8.155 2.708 -3.523 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.050 0.501 -3.275 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -9.192 3.422 -5.018 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -10.852 3.770 -5.513 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -12.179 0.954 -3.919 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -12.529 2.384 -4.896 1.00 0.00 H new ATOM 255 N ASP A 17 -5.684 1.036 -2.197 1.00 0.00 N ATOM 256 CA ASP A 17 -5.879 1.169 -0.759 1.00 0.00 C ATOM 257 C ASP A 17 -4.736 1.968 -0.141 1.00 0.00 C ATOM 258 O ASP A 17 -3.565 1.639 -0.327 1.00 0.00 O ATOM 259 CB ASP A 17 -5.950 -0.214 -0.110 1.00 0.00 C ATOM 260 CG ASP A 17 -7.364 -0.773 -0.228 1.00 0.00 C ATOM 261 OD1 ASP A 17 -7.681 -1.312 -1.275 1.00 0.00 O ATOM 262 OD2 ASP A 17 -8.109 -0.651 0.731 1.00 0.00 O ATOM 0 H ASP A 17 -5.688 0.076 -2.542 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.816 1.697 -0.583 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -5.242 -0.888 -0.592 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.663 -0.148 0.939 1.00 0.00 H new ATOM 267 N TRP A 18 -5.082 3.018 0.596 1.00 0.00 N ATOM 268 CA TRP A 18 -4.073 3.852 1.235 1.00 0.00 C ATOM 269 C TRP A 18 -4.523 4.257 2.628 1.00 0.00 C ATOM 270 O TRP A 18 -5.707 4.187 2.957 1.00 0.00 O ATOM 271 CB TRP A 18 -3.801 5.101 0.396 1.00 0.00 C ATOM 272 CG TRP A 18 -5.023 5.959 0.368 1.00 0.00 C ATOM 273 CD1 TRP A 18 -6.083 5.773 -0.450 1.00 0.00 C ATOM 274 CD2 TRP A 18 -5.330 7.129 1.177 1.00 0.00 C ATOM 275 NE1 TRP A 18 -7.022 6.756 -0.196 1.00 0.00 N ATOM 276 CE2 TRP A 18 -6.603 7.617 0.800 1.00 0.00 C ATOM 277 CE3 TRP A 18 -4.633 7.810 2.192 1.00 0.00 C ATOM 278 CZ2 TRP A 18 -7.166 8.739 1.407 1.00 0.00 C ATOM 279 CZ3 TRP A 18 -5.197 8.940 2.806 1.00 0.00 C ATOM 280 CH2 TRP A 18 -6.461 9.403 2.415 1.00 0.00 C ATOM 0 H TRP A 18 -6.045 3.309 0.764 1.00 0.00 H new ATOM 0 HA TRP A 18 -3.153 3.273 1.315 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -2.963 5.658 0.815 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.520 4.817 -0.618 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -6.181 4.985 -1.182 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.914 6.836 -0.684 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -3.658 7.462 2.501 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.139 9.092 1.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -4.654 9.455 3.584 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -6.890 10.272 2.892 1.00 0.00 H new ATOM 291 N ARG A 19 -3.849 4.740 3.605 1.00 0.00 N ATOM 292 CA ARG A 19 -4.140 5.132 4.970 1.00 0.00 C ATOM 293 C ARG A 19 -3.297 6.341 5.363 1.00 0.00 C ATOM 294 O ARG A 19 -2.295 6.642 4.715 1.00 0.00 O ATOM 295 CB ARG A 19 -3.847 3.952 5.890 1.00 0.00 C ATOM 296 CG ARG A 19 -4.387 4.230 7.291 1.00 0.00 C ATOM 297 CD ARG A 19 -4.959 2.936 7.880 1.00 0.00 C ATOM 298 NE ARG A 19 -4.247 1.777 7.349 1.00 0.00 N ATOM 299 CZ ARG A 19 -4.033 0.699 8.096 1.00 0.00 C ATOM 300 NH1 ARG A 19 -4.471 0.659 9.325 1.00 0.00 N ATOM 301 NH2 ARG A 19 -3.387 -0.321 7.601 1.00 0.00 N ATOM 0 H ARG A 19 -2.858 4.911 3.438 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.190 5.411 5.059 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.303 3.047 5.489 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.773 3.774 5.935 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.592 4.613 7.930 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.160 4.997 7.249 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.876 2.956 8.967 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.020 2.859 7.643 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.908 1.795 6.387 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.978 1.455 9.712 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.307 -0.168 9.898 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.046 -0.291 6.640 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.223 -1.148 8.175 1.00 0.00 H new ATOM 315 N VAL A 20 -3.423 6.956 6.256 1.00 0.00 N ATOM 316 CA VAL A 20 -2.691 8.134 6.705 1.00 0.00 C ATOM 317 C VAL A 20 -1.957 7.843 8.005 1.00 0.00 C ATOM 318 O VAL A 20 -2.519 7.265 8.935 1.00 0.00 O ATOM 319 CB VAL A 20 -3.656 9.304 6.911 1.00 0.00 C ATOM 320 CG1 VAL A 20 -5.000 8.776 7.414 1.00 0.00 C ATOM 321 CG2 VAL A 20 -3.074 10.275 7.942 1.00 0.00 C ATOM 0 HA VAL A 20 -1.961 8.398 5.940 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.800 9.823 5.964 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.687 9.610 7.560 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.418 8.087 6.680 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.855 8.255 8.360 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.763 11.107 8.087 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.928 9.756 8.889 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.117 10.654 7.585 1.00 0.00 H new ATOM 331 N LYS A 21 -0.694 8.247 8.057 1.00 0.00 N ATOM 332 CA LYS A 21 0.116 8.024 9.243 1.00 0.00 C ATOM 333 C LYS A 21 0.965 9.254 9.552 1.00 0.00 C ATOM 334 O LYS A 21 1.854 9.616 8.781 1.00 0.00 O ATOM 335 CB LYS A 21 1.025 6.812 9.027 1.00 0.00 C ATOM 336 CG LYS A 21 1.618 6.367 10.366 1.00 0.00 C ATOM 337 CD LYS A 21 1.487 4.848 10.500 1.00 0.00 C ATOM 338 CE LYS A 21 0.037 4.485 10.825 1.00 0.00 C ATOM 339 NZ LYS A 21 -0.419 3.397 9.912 1.00 0.00 N ATOM 0 H LYS A 21 -0.213 8.727 7.296 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.547 7.837 10.087 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.458 5.995 8.580 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.824 7.064 8.330 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.666 6.660 10.427 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.100 6.862 11.188 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.795 4.363 9.574 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.149 4.484 11.286 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.044 4.162 11.863 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.602 5.361 10.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.457 3.411 9.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.010 3.543 8.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.108 2.477 10.285 1.00 0.00 H new ATOM 353 N ASN A 22 0.685 9.889 10.685 1.00 0.00 N ATOM 354 CA ASN A 22 1.429 11.076 11.090 1.00 0.00 C ATOM 355 C ASN A 22 1.535 12.070 9.937 1.00 0.00 C ATOM 356 O ASN A 22 0.528 12.444 9.334 1.00 0.00 O ATOM 357 CB ASN A 22 2.832 10.680 11.555 1.00 0.00 C ATOM 358 CG ASN A 22 3.500 11.858 12.256 1.00 0.00 C ATOM 359 OD1 ASN A 22 2.894 12.919 12.405 1.00 0.00 O ATOM 360 ND2 ASN A 22 4.721 11.732 12.700 1.00 0.00 N ATOM 0 H ASN A 22 -0.047 9.604 11.336 1.00 0.00 H new ATOM 0 HA ASN A 22 0.893 11.551 11.912 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.773 9.829 12.233 1.00 0.00 H new ATOM 0 HB3 ASN A 22 3.432 10.366 10.701 1.00 0.00 H new ATOM 0 HD21 ASN A 22 5.175 12.514 13.172 1.00 0.00 H new ATOM 0 HD22 ASN A 22 5.221 10.852 12.575 1.00 0.00 H new ATOM 367 N ARG A 23 2.758 12.499 9.642 1.00 0.00 N ATOM 368 CA ARG A 23 2.984 13.458 8.566 1.00 0.00 C ATOM 369 C ARG A 23 3.194 12.742 7.235 1.00 0.00 C ATOM 370 O ARG A 23 3.452 13.379 6.214 1.00 0.00 O ATOM 371 CB ARG A 23 4.209 14.317 8.884 1.00 0.00 C ATOM 372 CG ARG A 23 3.872 15.285 10.020 1.00 0.00 C ATOM 373 CD ARG A 23 5.134 16.038 10.442 1.00 0.00 C ATOM 374 NE ARG A 23 5.690 15.452 11.658 1.00 0.00 N ATOM 375 CZ ARG A 23 6.113 16.211 12.666 1.00 0.00 C ATOM 376 NH1 ARG A 23 6.039 17.512 12.590 1.00 0.00 N ATOM 377 NH2 ARG A 23 6.605 15.651 13.738 1.00 0.00 N ATOM 0 H ARG A 23 3.603 12.200 10.129 1.00 0.00 H new ATOM 0 HA ARG A 23 2.102 14.094 8.484 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.048 13.682 9.170 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.517 14.872 7.998 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.107 15.990 9.696 1.00 0.00 H new ATOM 0 HG3 ARG A 23 3.462 14.737 10.869 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.873 16.001 9.641 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.899 17.089 10.611 1.00 0.00 H new ATOM 0 HE ARG A 23 5.756 14.437 11.737 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.655 17.953 11.754 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.365 18.088 13.366 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.664 14.635 13.801 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.930 16.230 14.512 1.00 0.00 H new ATOM 391 N HIS A 24 3.086 11.418 7.252 1.00 0.00 N ATOM 392 CA HIS A 24 3.270 10.636 6.038 1.00 0.00 C ATOM 393 C HIS A 24 1.987 9.911 5.657 1.00 0.00 C ATOM 394 O HIS A 24 1.135 9.639 6.503 1.00 0.00 O ATOM 395 CB HIS A 24 4.377 9.598 6.243 1.00 0.00 C ATOM 396 CG HIS A 24 5.432 10.163 7.151 1.00 0.00 C ATOM 397 ND1 HIS A 24 5.750 11.512 7.170 1.00 0.00 N ATOM 398 CD2 HIS A 24 6.251 9.573 8.082 1.00 0.00 C ATOM 399 CE1 HIS A 24 6.723 11.687 8.082 1.00 0.00 C ATOM 400 NE2 HIS A 24 7.065 10.538 8.668 1.00 0.00 N ATOM 0 H HIS A 24 2.874 10.869 8.085 1.00 0.00 H new ATOM 0 HA HIS A 24 3.545 11.324 5.238 1.00 0.00 H new ATOM 0 HB2 HIS A 24 3.961 8.687 6.674 1.00 0.00 H new ATOM 0 HB3 HIS A 24 4.816 9.325 5.284 1.00 0.00 H new ATOM 0 HD2 HIS A 24 6.262 8.520 8.323 1.00 0.00 H new ATOM 0 HE1 HIS A 24 7.173 12.642 8.312 1.00 0.00 H new ATOM 0 HE2 HIS A 24 7.771 10.397 9.390 1.00 0.00 H new ATOM 409 N LEU A 25 1.879 9.575 4.380 1.00 0.00 N ATOM 410 CA LEU A 25 0.723 8.847 3.881 1.00 0.00 C ATOM 411 C LEU A 25 1.161 7.439 3.534 1.00 0.00 C ATOM 412 O LEU A 25 2.237 7.245 2.977 1.00 0.00 O ATOM 413 CB LEU A 25 0.163 9.525 2.635 1.00 0.00 C ATOM 414 CG LEU A 25 -0.730 10.697 3.045 1.00 0.00 C ATOM 415 CD1 LEU A 25 -1.952 10.175 3.802 1.00 0.00 C ATOM 416 CD2 LEU A 25 0.061 11.646 3.950 1.00 0.00 C ATOM 0 H LEU A 25 2.578 9.795 3.671 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.055 8.830 4.644 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.978 9.879 2.004 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.408 8.809 2.045 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.059 11.229 2.153 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.586 11.013 4.092 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.516 9.499 3.160 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.626 9.640 4.694 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.574 12.482 4.243 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.390 11.110 4.840 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.931 12.022 3.411 1.00 0.00 H new ATOM 428 N ARG A 26 0.411 6.460 3.881 1.00 0.00 N ATOM 429 CA ARG A 26 0.781 5.084 3.598 1.00 0.00 C ATOM 430 C ARG A 26 -0.074 4.504 2.482 1.00 0.00 C ATOM 431 O ARG A 26 -1.296 4.400 2.604 1.00 0.00 O ATOM 432 CB ARG A 26 0.637 4.237 4.862 1.00 0.00 C ATOM 433 CG ARG A 26 1.343 2.893 4.665 1.00 0.00 C ATOM 434 CD ARG A 26 2.383 2.692 5.770 1.00 0.00 C ATOM 435 NE ARG A 26 1.722 2.512 7.059 1.00 0.00 N ATOM 436 CZ ARG A 26 2.123 1.582 7.921 1.00 0.00 C ATOM 437 NH1 ARG A 26 3.140 0.813 7.638 1.00 0.00 N ATOM 438 NH2 ARG A 26 1.500 1.440 9.060 1.00 0.00 N ATOM 0 H ARG A 26 -0.478 6.567 4.369 1.00 0.00 H new ATOM 0 HA ARG A 26 1.820 5.071 3.269 1.00 0.00 H new ATOM 0 HB2 ARG A 26 1.066 4.763 5.715 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.418 4.076 5.085 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.615 2.082 4.685 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.825 2.864 3.688 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.000 1.822 5.545 1.00 0.00 H new ATOM 0 HD3 ARG A 26 3.050 3.553 5.812 1.00 0.00 H new ATOM 0 HE ARG A 26 0.935 3.113 7.304 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.632 0.924 6.751 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.442 0.102 8.304 1.00 0.00 H new ATOM 0 HH21 ARG A 26 0.708 2.042 9.287 1.00 0.00 H new ATOM 0 HH22 ARG A 26 1.805 0.728 9.723 1.00 0.00 H new ATOM 452 N ILE A 27 0.520 4.119 1.385 1.00 0.00 N ATOM 453 CA ILE A 27 -0.170 3.539 0.243 1.00 0.00 C ATOM 454 C ILE A 27 0.157 2.053 0.148 1.00 0.00 C ATOM 455 O ILE A 27 1.185 1.605 0.650 1.00 0.00 O ATOM 456 CB ILE A 27 0.250 4.250 -1.047 1.00 0.00 C ATOM 457 CG1 ILE A 27 -0.666 5.454 -1.282 1.00 0.00 C ATOM 458 CG2 ILE A 27 0.134 3.288 -2.231 1.00 0.00 C ATOM 459 CD1 ILE A 27 0.068 6.500 -2.124 1.00 0.00 C ATOM 0 H ILE A 27 1.528 4.199 1.248 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.245 3.664 0.376 1.00 0.00 H new ATOM 0 HB ILE A 27 1.283 4.584 -0.954 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.577 5.137 -1.790 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -0.967 5.886 -0.328 1.00 0.00 H new ATOM 0 HG21 ILE A 27 0.434 3.799 -3.146 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.783 2.428 -2.066 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.898 2.950 -2.326 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -0.585 7.357 -2.291 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.966 6.825 -1.599 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.347 6.064 -3.083 1.00 0.00 H new ATOM 471 N TYR A 28 -0.807 1.268 -0.510 1.00 0.00 N ATOM 472 CA TYR A 28 -0.593 -0.167 -0.639 1.00 0.00 C ATOM 473 C TYR A 28 -0.344 -0.552 -2.094 1.00 0.00 C ATOM 474 O TYR A 28 -0.675 0.199 -3.008 1.00 0.00 O ATOM 475 CB TYR A 28 -1.808 -0.916 -0.101 1.00 0.00 C ATOM 476 CG TYR A 28 -1.782 -0.886 1.409 1.00 0.00 C ATOM 477 CD1 TYR A 28 -0.713 -1.469 2.100 1.00 0.00 C ATOM 478 CD2 TYR A 28 -2.823 -0.276 2.115 1.00 0.00 C ATOM 479 CE1 TYR A 28 -0.685 -1.438 3.499 1.00 0.00 C ATOM 480 CE2 TYR A 28 -2.797 -0.246 3.514 1.00 0.00 C ATOM 481 CZ TYR A 28 -1.727 -0.827 4.207 1.00 0.00 C ATOM 482 OH TYR A 28 -1.699 -0.798 5.586 1.00 0.00 O ATOM 0 H TYR A 28 -1.672 1.622 -0.919 1.00 0.00 H new ATOM 0 HA TYR A 28 0.289 -0.440 -0.060 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -2.725 -0.457 -0.470 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.801 -1.946 -0.456 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.090 -1.942 1.554 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -3.648 0.172 1.581 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.141 -1.885 4.033 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.602 0.225 4.059 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.769 -0.783 5.894 1.00 0.00 H new ATOM 492 N ASN A 29 0.326 -1.691 -2.290 1.00 0.00 N ATOM 493 CA ASN A 29 0.623 -2.151 -3.644 1.00 0.00 C ATOM 494 C ASN A 29 -0.419 -3.161 -4.109 1.00 0.00 C ATOM 495 O ASN A 29 -0.076 -4.259 -4.542 1.00 0.00 O ATOM 496 CB ASN A 29 2.006 -2.803 -3.677 1.00 0.00 C ATOM 497 CG ASN A 29 3.061 -1.814 -3.195 1.00 0.00 C ATOM 498 OD1 ASN A 29 2.834 -0.604 -3.210 1.00 0.00 O ATOM 499 ND2 ASN A 29 4.211 -2.259 -2.767 1.00 0.00 N ATOM 0 H ASN A 29 0.666 -2.298 -1.544 1.00 0.00 H new ATOM 0 HA ASN A 29 0.604 -1.290 -4.312 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.013 -3.691 -3.046 1.00 0.00 H new ATOM 0 HB3 ASN A 29 2.239 -3.130 -4.690 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.923 -1.604 -2.444 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.397 -3.262 -2.755 1.00 0.00 H new ATOM 506 N MET A 30 -1.691 -2.789 -4.000 1.00 0.00 N ATOM 507 CA MET A 30 -2.776 -3.684 -4.398 1.00 0.00 C ATOM 508 C MET A 30 -4.062 -3.306 -3.695 1.00 0.00 C ATOM 509 O MET A 30 -4.070 -2.930 -2.524 1.00 0.00 O ATOM 510 CB MET A 30 -2.414 -5.132 -4.050 1.00 0.00 C ATOM 511 CG MET A 30 -1.872 -5.856 -5.286 1.00 0.00 C ATOM 512 SD MET A 30 -0.576 -7.016 -4.778 1.00 0.00 S ATOM 513 CE MET A 30 -1.549 -7.936 -3.560 1.00 0.00 C ATOM 0 H MET A 30 -1.995 -1.883 -3.643 1.00 0.00 H new ATOM 0 HA MET A 30 -2.920 -3.592 -5.474 1.00 0.00 H new ATOM 0 HB2 MET A 30 -1.668 -5.147 -3.255 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.293 -5.653 -3.671 1.00 0.00 H new ATOM 0 HG2 MET A 30 -2.677 -6.390 -5.791 1.00 0.00 H new ATOM 0 HG3 MET A 30 -1.472 -5.134 -5.998 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.262 -8.987 -3.584 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.363 -7.532 -2.565 1.00 0.00 H new ATOM 0 HE3 MET A 30 -2.609 -7.844 -3.796 1.00 0.00 H new ATOM 523 N CYS A 31 -5.149 -3.404 -4.436 1.00 0.00 N ATOM 524 CA CYS A 31 -6.456 -3.073 -3.912 1.00 0.00 C ATOM 525 C CYS A 31 -6.872 -4.054 -2.820 1.00 0.00 C ATOM 526 O CYS A 31 -6.366 -5.173 -2.743 1.00 0.00 O ATOM 527 CB CYS A 31 -7.470 -3.080 -5.052 1.00 0.00 C ATOM 528 SG CYS A 31 -6.615 -2.773 -6.620 1.00 0.00 S ATOM 0 H CYS A 31 -5.150 -3.712 -5.408 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.418 -2.079 -3.466 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.986 -4.039 -5.088 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.229 -2.316 -4.883 1.00 0.00 H new ATOM 0 HG CYS A 31 -7.477 -2.781 -7.593 1.00 0.00 H new ATOM 533 N LYS A 32 -7.793 -3.610 -1.976 1.00 0.00 N ATOM 534 CA LYS A 32 -8.288 -4.428 -0.873 1.00 0.00 C ATOM 535 C LYS A 32 -8.583 -5.853 -1.323 1.00 0.00 C ATOM 536 O LYS A 32 -8.366 -6.808 -0.577 1.00 0.00 O ATOM 537 CB LYS A 32 -9.566 -3.804 -0.320 1.00 0.00 C ATOM 538 CG LYS A 32 -9.607 -3.970 1.199 1.00 0.00 C ATOM 539 CD LYS A 32 -10.950 -3.466 1.730 1.00 0.00 C ATOM 540 CE LYS A 32 -11.947 -4.625 1.781 1.00 0.00 C ATOM 541 NZ LYS A 32 -11.654 -5.480 2.966 1.00 0.00 N ATOM 0 H LYS A 32 -8.215 -2.683 -2.033 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.516 -4.466 -0.105 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.608 -2.746 -0.581 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.438 -4.278 -0.771 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.469 -5.018 1.465 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.790 -3.414 1.659 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.822 -3.038 2.724 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -11.332 -2.672 1.088 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -12.965 -4.241 1.839 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.881 -5.216 0.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.476 -6.083 3.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.827 -6.078 2.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.454 -4.876 3.789 1.00 0.00 H new ATOM 555 N THR A 33 -9.090 -5.989 -2.538 1.00 0.00 N ATOM 556 CA THR A 33 -9.424 -7.301 -3.073 1.00 0.00 C ATOM 557 C THR A 33 -8.168 -8.142 -3.255 1.00 0.00 C ATOM 558 O THR A 33 -7.943 -9.111 -2.529 1.00 0.00 O ATOM 559 CB THR A 33 -10.131 -7.152 -4.418 1.00 0.00 C ATOM 560 OG1 THR A 33 -11.467 -6.725 -4.202 1.00 0.00 O ATOM 561 CG2 THR A 33 -10.127 -8.499 -5.141 1.00 0.00 C ATOM 0 H THR A 33 -9.279 -5.211 -3.170 1.00 0.00 H new ATOM 0 HA THR A 33 -10.085 -7.800 -2.365 1.00 0.00 H new ATOM 0 HB THR A 33 -9.612 -6.413 -5.029 1.00 0.00 H new ATOM 0 HG1 THR A 33 -11.923 -6.627 -5.064 1.00 0.00 H new ATOM 0 HG21 THR A 33 -10.631 -8.398 -6.102 1.00 0.00 H new ATOM 0 HG22 THR A 33 -9.099 -8.822 -5.303 1.00 0.00 H new ATOM 0 HG23 THR A 33 -10.649 -9.239 -4.534 1.00 0.00 H new ATOM 569 N CYS A 34 -7.354 -7.761 -4.231 1.00 0.00 N ATOM 570 CA CYS A 34 -6.121 -8.485 -4.505 1.00 0.00 C ATOM 571 C CYS A 34 -5.376 -8.773 -3.214 1.00 0.00 C ATOM 572 O CYS A 34 -4.647 -9.758 -3.117 1.00 0.00 O ATOM 573 CB CYS A 34 -5.224 -7.670 -5.431 1.00 0.00 C ATOM 574 SG CYS A 34 -5.605 -5.913 -5.248 1.00 0.00 S ATOM 0 H CYS A 34 -7.524 -6.961 -4.841 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.381 -9.427 -4.988 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.176 -7.852 -5.193 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -5.374 -7.980 -6.465 1.00 0.00 H new ATOM 0 HG CYS A 34 -5.583 -5.593 -3.988 1.00 0.00 H new ATOM 579 N PHE A 35 -5.561 -7.906 -2.224 1.00 0.00 N ATOM 580 CA PHE A 35 -4.890 -8.082 -0.942 1.00 0.00 C ATOM 581 C PHE A 35 -5.353 -9.374 -0.295 1.00 0.00 C ATOM 582 O PHE A 35 -4.545 -10.171 0.180 1.00 0.00 O ATOM 583 CB PHE A 35 -5.192 -6.907 -0.013 1.00 0.00 C ATOM 584 CG PHE A 35 -4.683 -7.231 1.370 1.00 0.00 C ATOM 585 CD1 PHE A 35 -3.334 -7.554 1.559 1.00 0.00 C ATOM 586 CD2 PHE A 35 -5.559 -7.215 2.462 1.00 0.00 C ATOM 587 CE1 PHE A 35 -2.861 -7.862 2.840 1.00 0.00 C ATOM 588 CE2 PHE A 35 -5.085 -7.520 3.744 1.00 0.00 C ATOM 589 CZ PHE A 35 -3.736 -7.844 3.932 1.00 0.00 C ATOM 0 H PHE A 35 -6.162 -7.084 -2.283 1.00 0.00 H new ATOM 0 HA PHE A 35 -3.815 -8.125 -1.115 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.716 -6.000 -0.386 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.265 -6.716 0.016 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -2.658 -7.566 0.717 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.600 -6.968 2.316 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -1.821 -8.114 2.986 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.760 -7.505 4.587 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.370 -8.080 4.920 1.00 0.00 H new ATOM 599 N ASN A 36 -6.663 -9.578 -0.303 1.00 0.00 N ATOM 600 CA ASN A 36 -7.247 -10.781 0.261 1.00 0.00 C ATOM 601 C ASN A 36 -6.822 -11.979 -0.566 1.00 0.00 C ATOM 602 O ASN A 36 -6.476 -13.036 -0.036 1.00 0.00 O ATOM 603 CB ASN A 36 -8.771 -10.669 0.242 1.00 0.00 C ATOM 604 CG ASN A 36 -9.238 -9.664 1.290 1.00 0.00 C ATOM 605 OD1 ASN A 36 -8.750 -8.454 1.281 1.00 0.00 O flip ATOM 606 ND2 ASN A 36 -10.069 -9.991 2.137 1.00 0.00 N flip ATOM 0 H ASN A 36 -7.340 -8.923 -0.695 1.00 0.00 H new ATOM 0 HA ASN A 36 -6.905 -10.903 1.289 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -9.108 -10.357 -0.747 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -9.217 -11.644 0.438 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -10.448 -10.938 2.141 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -10.379 -9.315 2.835 1.00 0.00 H new ATOM 613 N ASN A 37 -6.845 -11.789 -1.878 1.00 0.00 N ATOM 614 CA ASN A 37 -6.456 -12.839 -2.808 1.00 0.00 C ATOM 615 C ASN A 37 -4.974 -13.134 -2.661 1.00 0.00 C ATOM 616 O ASN A 37 -4.537 -14.276 -2.798 1.00 0.00 O ATOM 617 CB ASN A 37 -6.756 -12.400 -4.241 1.00 0.00 C ATOM 618 CG ASN A 37 -7.381 -13.552 -5.018 1.00 0.00 C ATOM 619 OD1 ASN A 37 -8.600 -13.611 -5.169 1.00 0.00 O ATOM 620 ND2 ASN A 37 -6.611 -14.478 -5.523 1.00 0.00 N ATOM 0 H ASN A 37 -7.129 -10.916 -2.322 1.00 0.00 H new ATOM 0 HA ASN A 37 -7.024 -13.742 -2.584 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.433 -11.545 -4.234 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -5.838 -12.076 -4.731 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.020 -15.253 -6.045 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -5.600 -14.426 -5.396 1.00 0.00 H new ATOM 627 N SER A 38 -4.209 -12.093 -2.366 1.00 0.00 N ATOM 628 CA SER A 38 -2.777 -12.252 -2.184 1.00 0.00 C ATOM 629 C SER A 38 -2.538 -13.247 -1.072 1.00 0.00 C ATOM 630 O SER A 38 -1.548 -13.976 -1.072 1.00 0.00 O ATOM 631 CB SER A 38 -2.120 -10.921 -1.822 1.00 0.00 C ATOM 632 OG SER A 38 -2.054 -10.800 -0.408 1.00 0.00 O ATOM 0 H SER A 38 -4.553 -11.140 -2.249 1.00 0.00 H new ATOM 0 HA SER A 38 -2.339 -12.607 -3.117 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.119 -10.868 -2.250 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.691 -10.094 -2.243 1.00 0.00 H new ATOM 0 HG SER A 38 -2.917 -10.485 -0.066 1.00 0.00 H new ATOM 638 N ILE A 39 -3.472 -13.292 -0.135 1.00 0.00 N ATOM 639 CA ILE A 39 -3.362 -14.228 0.965 1.00 0.00 C ATOM 640 C ILE A 39 -3.484 -15.627 0.407 1.00 0.00 C ATOM 641 O ILE A 39 -2.893 -16.578 0.915 1.00 0.00 O ATOM 642 CB ILE A 39 -4.460 -13.982 1.999 1.00 0.00 C ATOM 643 CG1 ILE A 39 -4.628 -12.477 2.208 1.00 0.00 C ATOM 644 CG2 ILE A 39 -4.073 -14.643 3.321 1.00 0.00 C ATOM 645 CD1 ILE A 39 -5.684 -12.223 3.285 1.00 0.00 C ATOM 0 H ILE A 39 -4.302 -12.699 -0.116 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.401 -14.098 1.462 1.00 0.00 H new ATOM 0 HB ILE A 39 -5.399 -14.408 1.645 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.678 -12.033 2.504 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.925 -12.001 1.274 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.856 -14.467 4.059 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.951 -15.715 3.170 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.135 -14.218 3.679 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.802 -11.150 3.433 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.635 -12.653 2.971 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.368 -12.685 4.220 1.00 0.00 H new ATOM 657 N LYS A 40 -4.249 -15.726 -0.667 1.00 0.00 N ATOM 658 CA LYS A 40 -4.442 -16.996 -1.336 1.00 0.00 C ATOM 659 C LYS A 40 -3.228 -17.302 -2.191 1.00 0.00 C ATOM 660 O LYS A 40 -2.428 -18.187 -1.887 1.00 0.00 O ATOM 661 CB LYS A 40 -5.686 -16.928 -2.225 1.00 0.00 C ATOM 662 CG LYS A 40 -6.661 -18.040 -1.833 1.00 0.00 C ATOM 663 CD LYS A 40 -7.885 -17.998 -2.752 1.00 0.00 C ATOM 664 CE LYS A 40 -7.546 -18.660 -4.089 1.00 0.00 C ATOM 665 NZ LYS A 40 -8.152 -20.023 -4.140 1.00 0.00 N ATOM 0 H LYS A 40 -4.745 -14.942 -1.092 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.574 -17.781 -0.591 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.167 -15.956 -2.120 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.403 -17.032 -3.272 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.171 -19.011 -1.908 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.969 -17.918 -0.795 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.723 -18.513 -2.282 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -8.195 -16.966 -2.914 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -7.922 -18.053 -4.913 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.465 -18.727 -4.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -7.921 -20.472 -5.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.773 -20.601 -3.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -9.185 -19.948 -4.044 1.00 0.00 H new ATOM 679 N SER A 41 -3.111 -16.539 -3.265 1.00 0.00 N ATOM 680 CA SER A 41 -2.010 -16.681 -4.197 1.00 0.00 C ATOM 681 C SER A 41 -0.700 -16.230 -3.567 1.00 0.00 C ATOM 682 O SER A 41 0.297 -16.954 -3.583 1.00 0.00 O ATOM 683 CB SER A 41 -2.284 -15.848 -5.448 1.00 0.00 C ATOM 684 OG SER A 41 -3.444 -16.348 -6.101 1.00 0.00 O ATOM 0 H SER A 41 -3.776 -15.806 -3.513 1.00 0.00 H new ATOM 0 HA SER A 41 -1.922 -17.734 -4.464 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.427 -14.802 -5.178 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.428 -15.889 -6.121 1.00 0.00 H new ATOM 0 HG SER A 41 -3.623 -15.814 -6.903 1.00 0.00 H new ATOM 690 N GLY A 42 -0.713 -15.015 -3.030 1.00 0.00 N ATOM 691 CA GLY A 42 0.475 -14.444 -2.412 1.00 0.00 C ATOM 692 C GLY A 42 0.878 -15.218 -1.170 1.00 0.00 C ATOM 693 O GLY A 42 2.057 -15.498 -0.962 1.00 0.00 O ATOM 0 H GLY A 42 -1.533 -14.408 -3.011 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.297 -14.448 -3.128 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.286 -13.403 -2.149 1.00 0.00 H new ATOM 697 N ASP A 43 -0.106 -15.555 -0.344 1.00 0.00 N ATOM 698 CA ASP A 43 0.166 -16.291 0.884 1.00 0.00 C ATOM 699 C ASP A 43 1.090 -15.480 1.785 1.00 0.00 C ATOM 700 O ASP A 43 0.801 -15.266 2.962 1.00 0.00 O ATOM 701 CB ASP A 43 0.814 -17.629 0.543 1.00 0.00 C ATOM 702 CG ASP A 43 1.136 -18.396 1.821 1.00 0.00 C ATOM 703 OD1 ASP A 43 1.728 -17.807 2.710 1.00 0.00 O ATOM 704 OD2 ASP A 43 0.785 -19.564 1.891 1.00 0.00 O ATOM 0 H ASP A 43 -1.089 -15.333 -0.500 1.00 0.00 H new ATOM 0 HA ASP A 43 -0.771 -16.468 1.411 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.144 -18.217 -0.084 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.726 -17.465 -0.031 1.00 0.00 H new ATOM 756 N HIS A 47 3.196 -8.332 -0.740 1.00 0.00 N ATOM 757 CA HIS A 47 2.823 -7.417 0.329 1.00 0.00 C ATOM 758 C HIS A 47 3.822 -6.269 0.425 1.00 0.00 C ATOM 759 O HIS A 47 4.919 -6.430 0.958 1.00 0.00 O ATOM 760 CB HIS A 47 2.766 -8.159 1.665 1.00 0.00 C ATOM 761 CG HIS A 47 3.931 -9.105 1.770 1.00 0.00 C ATOM 762 ND1 HIS A 47 5.103 -9.201 1.061 1.00 0.00 N flip ATOM 763 CD2 HIS A 47 3.974 -10.121 2.711 1.00 0.00 C flip ATOM 764 CE1 HIS A 47 5.860 -10.260 1.550 1.00 0.00 C flip ATOM 765 NE2 HIS A 47 5.134 -10.781 2.543 1.00 0.00 N flip ATOM 0 HA HIS A 47 1.838 -7.010 0.101 1.00 0.00 H new ATOM 0 HB2 HIS A 47 2.789 -7.446 2.489 1.00 0.00 H new ATOM 0 HB3 HIS A 47 1.829 -8.710 1.746 1.00 0.00 H new ATOM 0 HD1 HIS A 47 5.377 -8.589 0.293 1.00 0.00 H new ATOM 0 HD2 HIS A 47 3.214 -10.343 3.446 1.00 0.00 H new ATOM 0 HE1 HIS A 47 6.827 -10.590 1.202 1.00 0.00 H new ATOM 774 N GLY A 48 3.430 -5.107 -0.092 1.00 0.00 N ATOM 775 CA GLY A 48 4.295 -3.933 -0.053 1.00 0.00 C ATOM 776 C GLY A 48 3.469 -2.657 0.029 1.00 0.00 C ATOM 777 O GLY A 48 2.301 -2.640 -0.360 1.00 0.00 O ATOM 0 H GLY A 48 2.526 -4.954 -0.539 1.00 0.00 H new ATOM 0 HA2 GLY A 48 4.962 -3.996 0.806 1.00 0.00 H new ATOM 0 HA3 GLY A 48 4.923 -3.909 -0.943 1.00 0.00 H new ATOM 781 N HIS A 49 4.072 -1.586 0.537 1.00 0.00 N ATOM 782 CA HIS A 49 3.359 -0.323 0.663 1.00 0.00 C ATOM 783 C HIS A 49 4.260 0.856 0.315 1.00 0.00 C ATOM 784 O HIS A 49 5.485 0.741 0.329 1.00 0.00 O ATOM 785 CB HIS A 49 2.826 -0.163 2.087 1.00 0.00 C ATOM 786 CG HIS A 49 3.929 -0.452 3.070 1.00 0.00 C ATOM 787 ND1 HIS A 49 4.332 -1.742 3.379 1.00 0.00 N ATOM 788 CD2 HIS A 49 4.729 0.380 3.815 1.00 0.00 C ATOM 789 CE1 HIS A 49 5.335 -1.648 4.274 1.00 0.00 C ATOM 790 NE2 HIS A 49 5.614 -0.378 4.574 1.00 0.00 N ATOM 0 H HIS A 49 5.038 -1.568 0.863 1.00 0.00 H new ATOM 0 HA HIS A 49 2.525 -0.335 -0.039 1.00 0.00 H new ATOM 0 HB2 HIS A 49 2.449 0.849 2.234 1.00 0.00 H new ATOM 0 HB3 HIS A 49 1.990 -0.842 2.252 1.00 0.00 H new ATOM 0 HD2 HIS A 49 4.678 1.459 3.812 1.00 0.00 H new ATOM 0 HE1 HIS A 49 5.851 -2.497 4.697 1.00 0.00 H new ATOM 0 HE2 HIS A 49 6.324 -0.036 5.221 1.00 0.00 H new ATOM 799 N VAL A 50 3.637 1.986 0.006 1.00 0.00 N ATOM 800 CA VAL A 50 4.375 3.194 -0.344 1.00 0.00 C ATOM 801 C VAL A 50 4.115 4.283 0.697 1.00 0.00 C ATOM 802 O VAL A 50 2.984 4.460 1.147 1.00 0.00 O ATOM 803 CB VAL A 50 3.939 3.673 -1.735 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.995 5.199 -1.809 1.00 0.00 C ATOM 805 CG2 VAL A 50 4.869 3.079 -2.796 1.00 0.00 C ATOM 0 H VAL A 50 2.623 2.092 -0.010 1.00 0.00 H new ATOM 0 HA VAL A 50 5.443 2.976 -0.360 1.00 0.00 H new ATOM 0 HB VAL A 50 2.916 3.345 -1.917 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.683 5.527 -2.801 1.00 0.00 H new ATOM 0 HG12 VAL A 50 3.327 5.624 -1.060 1.00 0.00 H new ATOM 0 HG13 VAL A 50 5.014 5.535 -1.619 1.00 0.00 H new ATOM 0 HG21 VAL A 50 4.559 3.420 -3.784 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.892 3.403 -2.605 1.00 0.00 H new ATOM 0 HG23 VAL A 50 4.819 1.991 -2.755 1.00 0.00 H new ATOM 815 N ASP A 51 5.165 5.008 1.079 1.00 0.00 N ATOM 816 CA ASP A 51 5.019 6.068 2.071 1.00 0.00 C ATOM 817 C ASP A 51 5.472 7.407 1.509 1.00 0.00 C ATOM 818 O ASP A 51 6.529 7.507 0.886 1.00 0.00 O ATOM 819 CB ASP A 51 5.840 5.746 3.324 1.00 0.00 C ATOM 820 CG ASP A 51 5.797 4.248 3.604 1.00 0.00 C ATOM 821 OD1 ASP A 51 4.779 3.786 4.093 1.00 0.00 O ATOM 822 OD2 ASP A 51 6.782 3.585 3.325 1.00 0.00 O ATOM 0 H ASP A 51 6.112 4.883 0.722 1.00 0.00 H new ATOM 0 HA ASP A 51 3.963 6.132 2.333 1.00 0.00 H new ATOM 0 HB2 ASP A 51 6.872 6.069 3.186 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.446 6.296 4.179 1.00 0.00 H new ATOM 827 N TRP A 52 4.671 8.438 1.745 1.00 0.00 N ATOM 828 CA TRP A 52 5.001 9.774 1.271 1.00 0.00 C ATOM 829 C TRP A 52 5.371 10.655 2.456 1.00 0.00 C ATOM 830 O TRP A 52 4.722 10.602 3.498 1.00 0.00 O ATOM 831 CB TRP A 52 3.813 10.381 0.523 1.00 0.00 C ATOM 832 CG TRP A 52 3.848 9.952 -0.910 1.00 0.00 C ATOM 833 CD1 TRP A 52 4.429 8.819 -1.370 1.00 0.00 C ATOM 834 CD2 TRP A 52 3.290 10.626 -2.075 1.00 0.00 C ATOM 835 NE1 TRP A 52 4.263 8.756 -2.742 1.00 0.00 N ATOM 836 CE2 TRP A 52 3.566 9.846 -3.222 1.00 0.00 C ATOM 837 CE3 TRP A 52 2.576 11.825 -2.245 1.00 0.00 C ATOM 838 CZ2 TRP A 52 3.152 10.243 -4.495 1.00 0.00 C ATOM 839 CZ3 TRP A 52 2.156 12.228 -3.523 1.00 0.00 C ATOM 840 CH2 TRP A 52 2.442 11.438 -4.646 1.00 0.00 C ATOM 0 H TRP A 52 3.792 8.375 2.259 1.00 0.00 H new ATOM 0 HA TRP A 52 5.847 9.710 0.587 1.00 0.00 H new ATOM 0 HB2 TRP A 52 2.879 10.063 0.985 1.00 0.00 H new ATOM 0 HB3 TRP A 52 3.847 11.469 0.588 1.00 0.00 H new ATOM 0 HD1 TRP A 52 4.939 8.084 -0.765 1.00 0.00 H new ATOM 0 HE1 TRP A 52 4.613 7.997 -3.327 1.00 0.00 H new ATOM 0 HE3 TRP A 52 2.349 12.440 -1.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 3.378 9.632 -5.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 1.609 13.152 -3.642 1.00 0.00 H new ATOM 0 HH2 TRP A 52 2.114 11.752 -5.626 1.00 0.00 H new ATOM 851 N LEU A 53 6.416 11.457 2.302 1.00 0.00 N ATOM 852 CA LEU A 53 6.852 12.325 3.385 1.00 0.00 C ATOM 853 C LEU A 53 6.530 13.778 3.067 1.00 0.00 C ATOM 854 O LEU A 53 6.292 14.136 1.914 1.00 0.00 O ATOM 855 CB LEU A 53 8.353 12.160 3.622 1.00 0.00 C ATOM 856 CG LEU A 53 8.683 12.528 5.071 1.00 0.00 C ATOM 857 CD1 LEU A 53 8.974 11.257 5.871 1.00 0.00 C ATOM 858 CD2 LEU A 53 9.913 13.439 5.095 1.00 0.00 C ATOM 0 H LEU A 53 6.971 11.524 1.449 1.00 0.00 H new ATOM 0 HA LEU A 53 6.318 12.041 4.292 1.00 0.00 H new ATOM 0 HB2 LEU A 53 8.653 11.132 3.419 1.00 0.00 H new ATOM 0 HB3 LEU A 53 8.913 12.797 2.937 1.00 0.00 H new ATOM 0 HG LEU A 53 7.834 13.047 5.516 1.00 0.00 H new ATOM 0 HD11 LEU A 53 9.209 11.522 6.902 1.00 0.00 H new ATOM 0 HD12 LEU A 53 8.099 10.608 5.853 1.00 0.00 H new ATOM 0 HD13 LEU A 53 9.822 10.735 5.429 1.00 0.00 H new ATOM 0 HD21 LEU A 53 10.150 13.703 6.126 1.00 0.00 H new ATOM 0 HD22 LEU A 53 10.760 12.918 4.649 1.00 0.00 H new ATOM 0 HD23 LEU A 53 9.705 14.346 4.527 1.00 0.00 H new ATOM 870 N MET A 54 6.517 14.607 4.102 1.00 0.00 N ATOM 871 CA MET A 54 6.216 16.017 3.935 1.00 0.00 C ATOM 872 C MET A 54 7.340 16.703 3.174 1.00 0.00 C ATOM 873 O MET A 54 7.560 17.906 3.324 1.00 0.00 O ATOM 874 CB MET A 54 6.048 16.671 5.308 1.00 0.00 C ATOM 875 CG MET A 54 7.398 16.700 6.028 1.00 0.00 C ATOM 876 SD MET A 54 7.156 17.215 7.747 1.00 0.00 S ATOM 877 CE MET A 54 7.165 19.002 7.459 1.00 0.00 C ATOM 0 H MET A 54 6.711 14.326 5.063 1.00 0.00 H new ATOM 0 HA MET A 54 5.290 16.120 3.369 1.00 0.00 H new ATOM 0 HB2 MET A 54 5.662 17.684 5.195 1.00 0.00 H new ATOM 0 HB3 MET A 54 5.320 16.117 5.900 1.00 0.00 H new ATOM 0 HG2 MET A 54 7.861 15.714 5.995 1.00 0.00 H new ATOM 0 HG3 MET A 54 8.076 17.388 5.523 1.00 0.00 H new ATOM 0 HE1 MET A 54 7.028 19.524 8.406 1.00 0.00 H new ATOM 0 HE2 MET A 54 8.118 19.295 7.018 1.00 0.00 H new ATOM 0 HE3 MET A 54 6.355 19.265 6.779 1.00 0.00 H new ATOM 887 N TYR A 55 8.058 15.931 2.365 1.00 0.00 N ATOM 888 CA TYR A 55 9.165 16.486 1.603 1.00 0.00 C ATOM 889 C TYR A 55 9.705 15.478 0.588 1.00 0.00 C ATOM 890 O TYR A 55 10.142 15.856 -0.500 1.00 0.00 O ATOM 891 CB TYR A 55 10.283 16.895 2.565 1.00 0.00 C ATOM 892 CG TYR A 55 10.558 18.373 2.432 1.00 0.00 C ATOM 893 CD1 TYR A 55 11.367 18.846 1.391 1.00 0.00 C ATOM 894 CD2 TYR A 55 10.001 19.271 3.350 1.00 0.00 C ATOM 895 CE1 TYR A 55 11.619 20.218 1.270 1.00 0.00 C ATOM 896 CE2 TYR A 55 10.253 20.644 3.228 1.00 0.00 C ATOM 897 CZ TYR A 55 11.062 21.116 2.188 1.00 0.00 C ATOM 898 OH TYR A 55 11.310 22.469 2.067 1.00 0.00 O ATOM 0 H TYR A 55 7.895 14.934 2.223 1.00 0.00 H new ATOM 0 HA TYR A 55 8.803 17.355 1.054 1.00 0.00 H new ATOM 0 HB2 TYR A 55 9.997 16.660 3.590 1.00 0.00 H new ATOM 0 HB3 TYR A 55 11.188 16.327 2.348 1.00 0.00 H new ATOM 0 HD1 TYR A 55 11.796 18.153 0.682 1.00 0.00 H new ATOM 0 HD2 TYR A 55 9.377 18.906 4.152 1.00 0.00 H new ATOM 0 HE1 TYR A 55 12.243 20.584 0.468 1.00 0.00 H new ATOM 0 HE2 TYR A 55 9.823 21.337 3.936 1.00 0.00 H new ATOM 0 HH TYR A 55 10.848 22.952 2.784 1.00 0.00 H new ATOM 908 N THR A 56 9.683 14.200 0.951 1.00 0.00 N ATOM 909 CA THR A 56 10.187 13.155 0.063 1.00 0.00 C ATOM 910 C THR A 56 9.284 11.927 0.099 1.00 0.00 C ATOM 911 O THR A 56 8.503 11.744 1.033 1.00 0.00 O ATOM 912 CB THR A 56 11.603 12.752 0.482 1.00 0.00 C ATOM 913 OG1 THR A 56 11.625 12.493 1.879 1.00 0.00 O ATOM 914 CG2 THR A 56 12.579 13.884 0.157 1.00 0.00 C ATOM 0 H THR A 56 9.325 13.863 1.845 1.00 0.00 H new ATOM 0 HA THR A 56 10.201 13.551 -0.952 1.00 0.00 H new ATOM 0 HB THR A 56 11.900 11.855 -0.061 1.00 0.00 H new ATOM 0 HG1 THR A 56 12.530 12.233 2.149 1.00 0.00 H new ATOM 0 HG21 THR A 56 13.586 13.594 0.457 1.00 0.00 H new ATOM 0 HG22 THR A 56 12.562 14.082 -0.915 1.00 0.00 H new ATOM 0 HG23 THR A 56 12.285 14.784 0.697 1.00 0.00 H new ATOM 922 N ASP A 57 9.398 11.088 -0.926 1.00 0.00 N ATOM 923 CA ASP A 57 8.589 9.877 -1.004 1.00 0.00 C ATOM 924 C ASP A 57 9.453 8.638 -0.789 1.00 0.00 C ATOM 925 O ASP A 57 10.640 8.630 -1.117 1.00 0.00 O ATOM 926 CB ASP A 57 7.903 9.792 -2.368 1.00 0.00 C ATOM 927 CG ASP A 57 8.935 9.946 -3.480 1.00 0.00 C ATOM 928 OD1 ASP A 57 9.821 10.771 -3.328 1.00 0.00 O ATOM 929 OD2 ASP A 57 8.823 9.239 -4.467 1.00 0.00 O ATOM 0 H ASP A 57 10.038 11.223 -1.709 1.00 0.00 H new ATOM 0 HA ASP A 57 7.833 9.919 -0.220 1.00 0.00 H new ATOM 0 HB2 ASP A 57 7.389 8.836 -2.467 1.00 0.00 H new ATOM 0 HB3 ASP A 57 7.146 10.571 -2.453 1.00 0.00 H new ATOM 934 N ALA A 58 8.848 7.592 -0.233 1.00 0.00 N ATOM 935 CA ALA A 58 9.569 6.350 0.023 1.00 0.00 C ATOM 936 C ALA A 58 8.730 5.149 -0.399 1.00 0.00 C ATOM 937 O ALA A 58 7.502 5.223 -0.445 1.00 0.00 O ATOM 938 CB ALA A 58 9.907 6.241 1.510 1.00 0.00 C ATOM 0 H ALA A 58 7.867 7.579 0.047 1.00 0.00 H new ATOM 0 HA ALA A 58 10.490 6.359 -0.559 1.00 0.00 H new ATOM 0 HB1 ALA A 58 10.445 5.311 1.694 1.00 0.00 H new ATOM 0 HB2 ALA A 58 10.530 7.085 1.804 1.00 0.00 H new ATOM 0 HB3 ALA A 58 8.987 6.249 2.094 1.00 0.00 H new ATOM 944 N LYS A 59 9.400 4.043 -0.712 1.00 0.00 N ATOM 945 CA LYS A 59 8.698 2.836 -1.133 1.00 0.00 C ATOM 946 C LYS A 59 9.342 1.592 -0.546 1.00 0.00 C ATOM 947 O LYS A 59 10.565 1.510 -0.427 1.00 0.00 O ATOM 948 CB LYS A 59 8.723 2.714 -2.655 1.00 0.00 C ATOM 949 CG LYS A 59 8.300 4.040 -3.283 1.00 0.00 C ATOM 950 CD LYS A 59 7.627 3.778 -4.633 1.00 0.00 C ATOM 951 CE LYS A 59 8.670 3.285 -5.636 1.00 0.00 C ATOM 952 NZ LYS A 59 8.002 2.455 -6.679 1.00 0.00 N ATOM 0 H LYS A 59 10.416 3.958 -0.683 1.00 0.00 H new ATOM 0 HA LYS A 59 7.672 2.915 -0.775 1.00 0.00 H new ATOM 0 HB2 LYS A 59 9.724 2.444 -2.992 1.00 0.00 H new ATOM 0 HB3 LYS A 59 8.052 1.917 -2.977 1.00 0.00 H new ATOM 0 HG2 LYS A 59 7.614 4.566 -2.619 1.00 0.00 H new ATOM 0 HG3 LYS A 59 9.169 4.684 -3.418 1.00 0.00 H new ATOM 0 HD2 LYS A 59 6.837 3.036 -4.519 1.00 0.00 H new ATOM 0 HD3 LYS A 59 7.157 4.690 -5.000 1.00 0.00 H new ATOM 0 HE2 LYS A 59 9.175 4.133 -6.099 1.00 0.00 H new ATOM 0 HE3 LYS A 59 9.434 2.700 -5.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 8.711 2.119 -7.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 7.540 1.639 -6.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 7.289 3.027 -7.174 1.00 0.00 H new ATOM 966 N GLU A 60 8.515 0.611 -0.215 1.00 0.00 N ATOM 967 CA GLU A 60 9.024 -0.639 0.315 1.00 0.00 C ATOM 968 C GLU A 60 8.238 -1.796 -0.281 1.00 0.00 C ATOM 969 O GLU A 60 7.386 -2.392 0.377 1.00 0.00 O ATOM 970 CB GLU A 60 8.905 -0.657 1.841 1.00 0.00 C ATOM 971 CG GLU A 60 7.617 0.050 2.265 1.00 0.00 C ATOM 972 CD GLU A 60 7.717 1.544 1.969 1.00 0.00 C ATOM 973 OE1 GLU A 60 8.781 2.099 2.184 1.00 0.00 O ATOM 974 OE2 GLU A 60 6.729 2.110 1.534 1.00 0.00 O ATOM 0 H GLU A 60 7.500 0.658 -0.304 1.00 0.00 H new ATOM 0 HA GLU A 60 10.076 -0.738 0.049 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.903 -1.685 2.203 1.00 0.00 H new ATOM 0 HB3 GLU A 60 9.767 -0.163 2.289 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.766 -0.378 1.734 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.440 -0.107 3.329 1.00 0.00 H new