USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=16 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 29 ASN : amide:sc= -6.75! C(o=-6.1!,f=-5.8!) USER MOD Set 1.2: A 30 MET CE :methyl -130:sc= -0.585 (180deg=-0.738) USER MOD Set 1.3: A 38 SER OG : rot -90:sc= 1.25 USER MOD Set 2.1: A 31 CYS SG : rot 180:sc= -2.83! USER MOD Set 2.2: A 34 CYS SG : rot 137:sc= -1.21! USER MOD Single : A 21 LYS NZ :NH3+ 158:sc= -5.48! (180deg=-6.13!) USER MOD Single : A 22 ASN :FLIP amide:sc= -1.01! C(o=-5.8!,f=-1!) USER MOD Single : A 24 HIS : no HD1:sc= -14.3! C(o=-14!,f=-16!) USER MOD Single : A 28 TYR OH : rot -90:sc= -0.592! USER MOD Single : A 32 LYS NZ :NH3+ 136:sc= -0.932 (180deg=-2.9!) USER MOD Single : A 33 THR OG1 : rot 180:sc=0.000974 USER MOD Single : A 36 ASN : amide:sc= -0.756 K(o=-0.76,f=-1.3) USER MOD Single : A 37 ASN : amide:sc= -0.0116 X(o=-0.012,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 148:sc= -0.127 (180deg=-1.11) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HE2:sc= -1.41! C(o=-1.4!,f=-3!) USER MOD Single : A 49 HIS :FLIP no HD1:sc= -2.19! C(o=-4.4!,f=-2.2!) USER MOD Single : A 54 MET CE :methyl 159:sc= 0 (180deg=-0.1) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -77:sc= -1.49! USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 231 N ARG A 16 -5.867 1.474 -4.990 1.00 0.00 N ATOM 232 CA ARG A 16 -6.108 0.469 -3.987 1.00 0.00 C ATOM 233 C ARG A 16 -6.398 1.135 -2.647 1.00 0.00 C ATOM 234 O ARG A 16 -6.941 2.239 -2.595 1.00 0.00 O ATOM 235 CB ARG A 16 -4.888 -0.465 -3.900 1.00 0.00 C ATOM 236 CG ARG A 16 -3.714 0.131 -4.680 1.00 0.00 C ATOM 237 CD ARG A 16 -3.371 1.513 -4.120 1.00 0.00 C ATOM 238 NE ARG A 16 -3.362 2.507 -5.186 1.00 0.00 N ATOM 239 CZ ARG A 16 -2.251 2.781 -5.863 1.00 0.00 C ATOM 240 NH1 ARG A 16 -1.149 2.133 -5.599 1.00 0.00 N ATOM 241 NH2 ARG A 16 -2.264 3.693 -6.796 1.00 0.00 N ATOM 0 HA ARG A 16 -6.979 -0.128 -4.258 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.605 -0.611 -2.857 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.142 -1.446 -4.302 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.847 -0.526 -4.609 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.969 0.209 -5.737 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.098 1.794 -3.358 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.396 1.483 -3.634 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.224 3.001 -5.417 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.140 1.416 -4.873 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.297 2.343 -6.118 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.126 4.196 -7.006 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -1.412 3.903 -7.315 1.00 0.00 H new ATOM 255 N ASP A 17 -6.042 0.460 -1.574 1.00 0.00 N ATOM 256 CA ASP A 17 -6.274 0.988 -0.235 1.00 0.00 C ATOM 257 C ASP A 17 -5.111 1.868 0.213 1.00 0.00 C ATOM 258 O ASP A 17 -3.947 1.550 -0.028 1.00 0.00 O ATOM 259 CB ASP A 17 -6.461 -0.165 0.757 1.00 0.00 C ATOM 260 CG ASP A 17 -5.646 -1.375 0.312 1.00 0.00 C ATOM 261 OD1 ASP A 17 -4.877 -1.236 -0.625 1.00 0.00 O ATOM 262 OD2 ASP A 17 -5.804 -2.424 0.916 1.00 0.00 O ATOM 0 H ASP A 17 -5.591 -0.455 -1.597 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.178 1.596 -0.260 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -6.148 0.148 1.753 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.516 -0.431 0.823 1.00 0.00 H new ATOM 267 N TRP A 18 -5.441 2.972 0.877 1.00 0.00 N ATOM 268 CA TRP A 18 -4.428 3.895 1.370 1.00 0.00 C ATOM 269 C TRP A 18 -4.817 4.404 2.750 1.00 0.00 C ATOM 270 O TRP A 18 -5.988 4.370 3.128 1.00 0.00 O ATOM 271 CB TRP A 18 -4.269 5.079 0.416 1.00 0.00 C ATOM 272 CG TRP A 18 -5.458 5.981 0.536 1.00 0.00 C ATOM 273 CD1 TRP A 18 -5.529 7.064 1.345 1.00 0.00 C ATOM 274 CD2 TRP A 18 -6.738 5.901 -0.156 1.00 0.00 C ATOM 275 NE1 TRP A 18 -6.772 7.653 1.194 1.00 0.00 N ATOM 276 CE2 TRP A 18 -7.553 6.974 0.279 1.00 0.00 C ATOM 277 CE3 TRP A 18 -7.266 5.013 -1.109 1.00 0.00 C ATOM 278 CZ2 TRP A 18 -8.846 7.157 -0.212 1.00 0.00 C ATOM 279 CZ3 TRP A 18 -8.567 5.194 -1.607 1.00 0.00 C ATOM 280 CH2 TRP A 18 -9.355 6.263 -1.160 1.00 0.00 C ATOM 0 H TRP A 18 -6.401 3.247 1.085 1.00 0.00 H new ATOM 0 HA TRP A 18 -3.479 3.363 1.432 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.357 5.629 0.650 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -4.172 4.723 -0.610 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -4.744 7.411 2.001 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.075 8.487 1.697 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -6.667 4.186 -1.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -9.449 7.982 0.137 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -8.962 4.505 -2.339 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -10.354 6.397 -1.547 1.00 0.00 H new ATOM 291 N ARG A 19 -3.830 4.863 3.504 1.00 0.00 N ATOM 292 CA ARG A 19 -4.084 5.360 4.846 1.00 0.00 C ATOM 293 C ARG A 19 -3.221 6.582 5.137 1.00 0.00 C ATOM 294 O ARG A 19 -2.230 6.829 4.449 1.00 0.00 O ATOM 295 CB ARG A 19 -3.795 4.254 5.854 1.00 0.00 C ATOM 296 CG ARG A 19 -4.022 4.776 7.272 1.00 0.00 C ATOM 297 CD ARG A 19 -4.404 3.612 8.190 1.00 0.00 C ATOM 298 NE ARG A 19 -3.936 2.348 7.628 1.00 0.00 N ATOM 299 CZ ARG A 19 -3.468 1.376 8.408 1.00 0.00 C ATOM 300 NH1 ARG A 19 -3.435 1.532 9.703 1.00 0.00 N ATOM 301 NH2 ARG A 19 -3.044 0.263 7.874 1.00 0.00 N ATOM 0 H ARG A 19 -2.853 4.901 3.212 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.129 5.659 4.926 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.442 3.398 5.664 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.767 3.908 5.744 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.119 5.262 7.641 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.812 5.527 7.272 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.969 3.762 9.178 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.486 3.582 8.319 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.968 2.207 6.618 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.768 2.401 10.121 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.076 0.785 10.298 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.072 0.140 6.862 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.685 -0.484 8.469 1.00 0.00 H new ATOM 315 N VAL A 20 -3.604 7.348 6.153 1.00 0.00 N ATOM 316 CA VAL A 20 -2.853 8.546 6.511 1.00 0.00 C ATOM 317 C VAL A 20 -2.090 8.335 7.815 1.00 0.00 C ATOM 318 O VAL A 20 -2.685 8.127 8.872 1.00 0.00 O ATOM 319 CB VAL A 20 -3.805 9.733 6.668 1.00 0.00 C ATOM 320 CG1 VAL A 20 -2.996 11.029 6.717 1.00 0.00 C ATOM 321 CG2 VAL A 20 -4.766 9.777 5.478 1.00 0.00 C ATOM 0 H VAL A 20 -4.420 7.164 6.737 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.139 8.752 5.713 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.375 9.624 7.591 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.673 11.876 6.829 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.310 10.998 7.564 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.427 11.138 5.793 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.445 10.623 5.589 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.197 9.887 4.555 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.342 8.852 5.441 1.00 0.00 H new ATOM 331 N LYS A 21 -0.765 8.390 7.724 1.00 0.00 N ATOM 332 CA LYS A 21 0.086 8.204 8.893 1.00 0.00 C ATOM 333 C LYS A 21 0.931 9.450 9.144 1.00 0.00 C ATOM 334 O LYS A 21 1.843 9.757 8.377 1.00 0.00 O ATOM 335 CB LYS A 21 1.002 7.000 8.676 1.00 0.00 C ATOM 336 CG LYS A 21 1.742 6.676 9.976 1.00 0.00 C ATOM 337 CD LYS A 21 1.966 5.165 10.072 1.00 0.00 C ATOM 338 CE LYS A 21 0.814 4.523 10.851 1.00 0.00 C ATOM 339 NZ LYS A 21 0.877 3.040 10.703 1.00 0.00 N ATOM 0 H LYS A 21 -0.259 8.561 6.855 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.549 8.030 9.762 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.417 6.138 8.355 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.718 7.213 7.882 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.698 7.199 10.003 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.164 7.024 10.832 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.029 4.732 9.073 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.914 4.959 10.569 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.876 4.797 11.904 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.141 4.896 10.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.366 2.591 11.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.439 2.762 9.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.870 2.732 10.715 1.00 0.00 H new ATOM 353 N ASN A 22 0.618 10.167 10.220 1.00 0.00 N ATOM 354 CA ASN A 22 1.356 11.379 10.558 1.00 0.00 C ATOM 355 C ASN A 22 1.374 12.341 9.375 1.00 0.00 C ATOM 356 O ASN A 22 0.337 12.611 8.768 1.00 0.00 O ATOM 357 CB ASN A 22 2.791 11.027 10.955 1.00 0.00 C ATOM 358 CG ASN A 22 2.787 9.915 11.997 1.00 0.00 C ATOM 359 OD1 ASN A 22 1.655 9.382 12.364 1.00 0.00 O flip ATOM 360 ND2 ASN A 22 3.844 9.521 12.489 1.00 0.00 N flip ATOM 0 H ASN A 22 -0.135 9.932 10.867 1.00 0.00 H new ATOM 0 HA ASN A 22 0.857 11.862 11.398 1.00 0.00 H new ATOM 0 HB2 ASN A 22 3.353 10.711 10.076 1.00 0.00 H new ATOM 0 HB3 ASN A 22 3.293 11.908 11.354 1.00 0.00 H new ATOM 0 HD21 ASN A 22 4.728 9.940 12.200 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.836 8.776 13.186 1.00 0.00 H new ATOM 367 N ARG A 23 2.556 12.853 9.050 1.00 0.00 N ATOM 368 CA ARG A 23 2.693 13.784 7.936 1.00 0.00 C ATOM 369 C ARG A 23 2.926 13.027 6.629 1.00 0.00 C ATOM 370 O ARG A 23 3.093 13.634 5.571 1.00 0.00 O ATOM 371 CB ARG A 23 3.863 14.737 8.192 1.00 0.00 C ATOM 372 CG ARG A 23 3.933 15.070 9.685 1.00 0.00 C ATOM 373 CD ARG A 23 2.615 15.704 10.134 1.00 0.00 C ATOM 374 NE ARG A 23 2.815 16.477 11.356 1.00 0.00 N ATOM 375 CZ ARG A 23 2.798 15.894 12.551 1.00 0.00 C ATOM 376 NH1 ARG A 23 2.605 14.606 12.646 1.00 0.00 N ATOM 377 NH2 ARG A 23 2.979 16.608 13.628 1.00 0.00 N ATOM 0 H ARG A 23 3.427 12.641 9.538 1.00 0.00 H new ATOM 0 HA ARG A 23 1.770 14.357 7.851 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.797 14.279 7.867 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.736 15.650 7.610 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.127 14.165 10.261 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.760 15.753 9.877 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.227 16.350 9.346 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.870 14.927 10.305 1.00 0.00 H new ATOM 0 HE ARG A 23 2.971 17.483 11.292 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.467 14.047 11.804 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.592 14.159 13.563 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.134 17.613 13.553 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.966 16.161 14.545 1.00 0.00 H new ATOM 391 N HIS A 24 2.936 11.700 6.713 1.00 0.00 N ATOM 392 CA HIS A 24 3.153 10.868 5.535 1.00 0.00 C ATOM 393 C HIS A 24 1.871 10.145 5.140 1.00 0.00 C ATOM 394 O HIS A 24 0.966 9.969 5.955 1.00 0.00 O ATOM 395 CB HIS A 24 4.241 9.826 5.825 1.00 0.00 C ATOM 396 CG HIS A 24 5.335 10.455 6.643 1.00 0.00 C ATOM 397 ND1 HIS A 24 5.404 11.823 6.853 1.00 0.00 N ATOM 398 CD2 HIS A 24 6.404 9.917 7.316 1.00 0.00 C ATOM 399 CE1 HIS A 24 6.482 12.061 7.623 1.00 0.00 C ATOM 400 NE2 HIS A 24 7.128 10.934 7.934 1.00 0.00 N ATOM 0 H HIS A 24 2.797 11.180 7.580 1.00 0.00 H new ATOM 0 HA HIS A 24 3.465 11.516 4.716 1.00 0.00 H new ATOM 0 HB2 HIS A 24 3.814 8.978 6.361 1.00 0.00 H new ATOM 0 HB3 HIS A 24 4.648 9.440 4.890 1.00 0.00 H new ATOM 0 HD2 HIS A 24 6.647 8.866 7.360 1.00 0.00 H new ATOM 0 HE1 HIS A 24 6.788 13.044 7.950 1.00 0.00 H new ATOM 0 HE2 HIS A 24 7.970 10.839 8.502 1.00 0.00 H new ATOM 409 N LEU A 25 1.816 9.710 3.888 1.00 0.00 N ATOM 410 CA LEU A 25 0.655 8.984 3.391 1.00 0.00 C ATOM 411 C LEU A 25 1.037 7.532 3.185 1.00 0.00 C ATOM 412 O LEU A 25 2.127 7.238 2.700 1.00 0.00 O ATOM 413 CB LEU A 25 0.185 9.573 2.063 1.00 0.00 C ATOM 414 CG LEU A 25 -0.754 10.750 2.327 1.00 0.00 C ATOM 415 CD1 LEU A 25 -2.105 10.228 2.818 1.00 0.00 C ATOM 416 CD2 LEU A 25 -0.141 11.659 3.396 1.00 0.00 C ATOM 0 H LEU A 25 2.558 9.846 3.201 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.154 9.065 4.117 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.042 9.903 1.477 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.328 8.810 1.477 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.897 11.314 1.405 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.773 11.068 3.006 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.542 9.579 2.059 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.964 9.664 3.740 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.809 12.499 3.586 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.001 11.093 4.317 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.822 12.033 3.047 1.00 0.00 H new ATOM 428 N ARG A 26 0.155 6.624 3.566 1.00 0.00 N ATOM 429 CA ARG A 26 0.455 5.213 3.416 1.00 0.00 C ATOM 430 C ARG A 26 -0.387 4.583 2.321 1.00 0.00 C ATOM 431 O ARG A 26 -1.613 4.506 2.419 1.00 0.00 O ATOM 432 CB ARG A 26 0.215 4.475 4.733 1.00 0.00 C ATOM 433 CG ARG A 26 0.519 2.983 4.556 1.00 0.00 C ATOM 434 CD ARG A 26 1.807 2.635 5.299 1.00 0.00 C ATOM 435 NE ARG A 26 1.560 2.570 6.734 1.00 0.00 N ATOM 436 CZ ARG A 26 2.301 1.802 7.521 1.00 0.00 C ATOM 437 NH1 ARG A 26 3.282 1.104 7.016 1.00 0.00 N ATOM 438 NH2 ARG A 26 2.050 1.747 8.799 1.00 0.00 N ATOM 0 H ARG A 26 -0.756 6.833 3.973 1.00 0.00 H new ATOM 0 HA ARG A 26 1.505 5.127 3.137 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.848 4.894 5.516 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.818 4.609 5.053 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.308 2.384 4.939 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.621 2.745 3.497 1.00 0.00 H new ATOM 0 HD2 ARG A 26 2.192 1.678 4.945 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.571 3.384 5.088 1.00 0.00 H new ATOM 0 HE ARG A 26 0.805 3.124 7.139 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.478 1.149 6.016 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.852 0.513 7.621 1.00 0.00 H new ATOM 0 HH21 ARG A 26 1.284 2.294 9.192 1.00 0.00 H new ATOM 0 HH22 ARG A 26 2.619 1.157 9.406 1.00 0.00 H new ATOM 452 N ILE A 27 0.294 4.108 1.291 1.00 0.00 N ATOM 453 CA ILE A 27 -0.371 3.451 0.181 1.00 0.00 C ATOM 454 C ILE A 27 -0.042 1.964 0.217 1.00 0.00 C ATOM 455 O ILE A 27 1.005 1.565 0.728 1.00 0.00 O ATOM 456 CB ILE A 27 0.087 4.056 -1.154 1.00 0.00 C ATOM 457 CG1 ILE A 27 -0.909 5.131 -1.595 1.00 0.00 C ATOM 458 CG2 ILE A 27 0.154 2.967 -2.228 1.00 0.00 C ATOM 459 CD1 ILE A 27 -0.183 6.178 -2.443 1.00 0.00 C ATOM 0 H ILE A 27 1.308 4.166 1.202 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.448 3.594 0.271 1.00 0.00 H new ATOM 0 HB ILE A 27 1.076 4.496 -1.023 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.718 4.679 -2.169 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.362 5.603 -0.723 1.00 0.00 H new ATOM 0 HG21 ILE A 27 0.480 3.406 -3.171 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.863 2.197 -1.922 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.832 2.522 -2.357 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -0.890 6.945 -2.758 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.611 6.637 -1.854 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.248 5.699 -3.322 1.00 0.00 H new ATOM 471 N TYR A 28 -0.933 1.151 -0.322 1.00 0.00 N ATOM 472 CA TYR A 28 -0.718 -0.288 -0.338 1.00 0.00 C ATOM 473 C TYR A 28 -0.450 -0.766 -1.761 1.00 0.00 C ATOM 474 O TYR A 28 -0.927 -0.169 -2.725 1.00 0.00 O ATOM 475 CB TYR A 28 -1.939 -1.002 0.231 1.00 0.00 C ATOM 476 CG TYR A 28 -1.903 -0.919 1.738 1.00 0.00 C ATOM 477 CD1 TYR A 28 -0.835 -1.486 2.443 1.00 0.00 C ATOM 478 CD2 TYR A 28 -2.934 -0.271 2.430 1.00 0.00 C ATOM 479 CE1 TYR A 28 -0.797 -1.406 3.840 1.00 0.00 C ATOM 480 CE2 TYR A 28 -2.895 -0.190 3.827 1.00 0.00 C ATOM 481 CZ TYR A 28 -1.827 -0.758 4.532 1.00 0.00 C ATOM 482 OH TYR A 28 -1.788 -0.678 5.909 1.00 0.00 O ATOM 0 H TYR A 28 -1.806 1.457 -0.752 1.00 0.00 H new ATOM 0 HA TYR A 28 0.150 -0.521 0.279 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -2.853 -0.545 -0.149 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.948 -2.044 -0.088 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.040 -1.985 1.909 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -3.759 0.166 1.886 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.027 -1.844 4.384 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.689 0.311 4.361 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.242 -1.456 6.295 1.00 0.00 H new ATOM 492 N ASN A 29 0.324 -1.839 -1.887 1.00 0.00 N ATOM 493 CA ASN A 29 0.654 -2.374 -3.203 1.00 0.00 C ATOM 494 C ASN A 29 -0.578 -2.999 -3.854 1.00 0.00 C ATOM 495 O ASN A 29 -0.605 -3.216 -5.065 1.00 0.00 O ATOM 496 CB ASN A 29 1.776 -3.414 -3.077 1.00 0.00 C ATOM 497 CG ASN A 29 1.533 -4.581 -4.030 1.00 0.00 C ATOM 498 OD1 ASN A 29 1.505 -5.736 -3.608 1.00 0.00 O ATOM 499 ND2 ASN A 29 1.353 -4.345 -5.299 1.00 0.00 N ATOM 0 H ASN A 29 0.730 -2.350 -1.104 1.00 0.00 H new ATOM 0 HA ASN A 29 0.997 -1.556 -3.837 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.737 -2.950 -3.299 1.00 0.00 H new ATOM 0 HB3 ASN A 29 1.828 -3.779 -2.051 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.189 -5.118 -5.943 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.376 -3.387 -5.648 1.00 0.00 H new ATOM 506 N MET A 30 -1.594 -3.288 -3.047 1.00 0.00 N ATOM 507 CA MET A 30 -2.815 -3.889 -3.570 1.00 0.00 C ATOM 508 C MET A 30 -4.038 -3.390 -2.802 1.00 0.00 C ATOM 509 O MET A 30 -3.921 -2.962 -1.656 1.00 0.00 O ATOM 510 CB MET A 30 -2.732 -5.413 -3.462 1.00 0.00 C ATOM 511 CG MET A 30 -1.309 -5.872 -3.785 1.00 0.00 C ATOM 512 SD MET A 30 -1.208 -7.672 -3.627 1.00 0.00 S ATOM 513 CE MET A 30 -0.480 -7.713 -1.970 1.00 0.00 C ATOM 0 H MET A 30 -1.597 -3.118 -2.041 1.00 0.00 H new ATOM 0 HA MET A 30 -2.917 -3.600 -4.616 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.009 -5.732 -2.457 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.440 -5.876 -4.150 1.00 0.00 H new ATOM 0 HG2 MET A 30 -1.038 -5.569 -4.796 1.00 0.00 H new ATOM 0 HG3 MET A 30 -0.599 -5.396 -3.109 1.00 0.00 H new ATOM 0 HE1 MET A 30 0.391 -8.369 -1.971 1.00 0.00 H new ATOM 0 HE2 MET A 30 -0.176 -6.707 -1.681 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.216 -8.088 -1.259 1.00 0.00 H new ATOM 523 N CYS A 31 -5.212 -3.449 -3.432 1.00 0.00 N ATOM 524 CA CYS A 31 -6.431 -2.998 -2.764 1.00 0.00 C ATOM 525 C CYS A 31 -6.728 -3.904 -1.575 1.00 0.00 C ATOM 526 O CYS A 31 -6.064 -4.922 -1.379 1.00 0.00 O ATOM 527 CB CYS A 31 -7.634 -3.008 -3.720 1.00 0.00 C ATOM 528 SG CYS A 31 -7.139 -2.455 -5.374 1.00 0.00 S ATOM 0 H CYS A 31 -5.343 -3.796 -4.382 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.269 -1.974 -2.427 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.052 -4.013 -3.777 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.419 -2.358 -3.333 1.00 0.00 H new ATOM 0 HG CYS A 31 -8.171 -2.474 -6.165 1.00 0.00 H new ATOM 533 N LYS A 32 -7.723 -3.532 -0.781 1.00 0.00 N ATOM 534 CA LYS A 32 -8.091 -4.325 0.387 1.00 0.00 C ATOM 535 C LYS A 32 -8.508 -5.735 -0.022 1.00 0.00 C ATOM 536 O LYS A 32 -8.107 -6.717 0.603 1.00 0.00 O ATOM 537 CB LYS A 32 -9.242 -3.646 1.126 1.00 0.00 C ATOM 538 CG LYS A 32 -8.958 -3.646 2.629 1.00 0.00 C ATOM 539 CD LYS A 32 -10.274 -3.518 3.397 1.00 0.00 C ATOM 540 CE LYS A 32 -10.971 -2.216 2.996 1.00 0.00 C ATOM 541 NZ LYS A 32 -11.856 -2.467 1.825 1.00 0.00 N ATOM 0 H LYS A 32 -8.286 -2.693 -0.921 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.223 -4.397 1.042 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.364 -2.623 0.769 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.177 -4.168 0.922 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.447 -4.566 2.913 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.294 -2.820 2.884 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.918 -4.370 3.181 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.084 -3.526 4.470 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -11.556 -1.832 3.832 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.230 -1.456 2.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.770 -1.993 1.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.407 -2.093 0.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -12.010 -3.490 1.719 1.00 0.00 H new ATOM 555 N THR A 33 -9.310 -5.826 -1.074 1.00 0.00 N ATOM 556 CA THR A 33 -9.776 -7.118 -1.563 1.00 0.00 C ATOM 557 C THR A 33 -8.606 -7.931 -2.102 1.00 0.00 C ATOM 558 O THR A 33 -8.214 -8.944 -1.521 1.00 0.00 O ATOM 559 CB THR A 33 -10.806 -6.911 -2.676 1.00 0.00 C ATOM 560 OG1 THR A 33 -11.725 -5.901 -2.285 1.00 0.00 O ATOM 561 CG2 THR A 33 -11.558 -8.217 -2.936 1.00 0.00 C ATOM 0 H THR A 33 -9.651 -5.024 -1.604 1.00 0.00 H new ATOM 0 HA THR A 33 -10.236 -7.659 -0.736 1.00 0.00 H new ATOM 0 HB THR A 33 -10.295 -6.606 -3.589 1.00 0.00 H new ATOM 0 HG1 THR A 33 -12.385 -5.765 -2.997 1.00 0.00 H new ATOM 0 HG21 THR A 33 -12.290 -8.064 -3.729 1.00 0.00 H new ATOM 0 HG22 THR A 33 -10.851 -8.990 -3.239 1.00 0.00 H new ATOM 0 HG23 THR A 33 -12.070 -8.530 -2.026 1.00 0.00 H new ATOM 569 N CYS A 34 -8.055 -7.471 -3.218 1.00 0.00 N ATOM 570 CA CYS A 34 -6.926 -8.145 -3.841 1.00 0.00 C ATOM 571 C CYS A 34 -5.856 -8.461 -2.804 1.00 0.00 C ATOM 572 O CYS A 34 -5.108 -9.428 -2.945 1.00 0.00 O ATOM 573 CB CYS A 34 -6.353 -7.255 -4.934 1.00 0.00 C ATOM 574 SG CYS A 34 -7.548 -5.947 -5.279 1.00 0.00 S ATOM 0 H CYS A 34 -8.372 -6.635 -3.709 1.00 0.00 H new ATOM 0 HA CYS A 34 -7.265 -9.085 -4.278 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.402 -6.827 -4.617 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.156 -7.837 -5.834 1.00 0.00 H new ATOM 0 HG CYS A 34 -6.927 -4.811 -5.393 1.00 0.00 H new ATOM 579 N PHE A 35 -5.797 -7.647 -1.755 1.00 0.00 N ATOM 580 CA PHE A 35 -4.819 -7.866 -0.695 1.00 0.00 C ATOM 581 C PHE A 35 -5.103 -9.196 -0.022 1.00 0.00 C ATOM 582 O PHE A 35 -4.205 -10.010 0.189 1.00 0.00 O ATOM 583 CB PHE A 35 -4.886 -6.734 0.333 1.00 0.00 C ATOM 584 CG PHE A 35 -4.042 -7.090 1.535 1.00 0.00 C ATOM 585 CD1 PHE A 35 -2.705 -7.472 1.367 1.00 0.00 C ATOM 586 CD2 PHE A 35 -4.599 -7.036 2.819 1.00 0.00 C ATOM 587 CE1 PHE A 35 -1.926 -7.800 2.484 1.00 0.00 C ATOM 588 CE2 PHE A 35 -3.820 -7.364 3.935 1.00 0.00 C ATOM 589 CZ PHE A 35 -2.484 -7.746 3.767 1.00 0.00 C ATOM 0 H PHE A 35 -6.406 -6.840 -1.616 1.00 0.00 H new ATOM 0 HA PHE A 35 -3.818 -7.881 -1.126 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.530 -5.804 -0.111 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -5.919 -6.567 0.638 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -2.275 -7.514 0.377 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -5.630 -6.741 2.948 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -0.895 -8.095 2.356 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.250 -7.322 4.925 1.00 0.00 H new ATOM 0 HZ PHE A 35 -1.883 -7.999 4.628 1.00 0.00 H new ATOM 599 N ASN A 36 -6.375 -9.419 0.278 1.00 0.00 N ATOM 600 CA ASN A 36 -6.798 -10.665 0.888 1.00 0.00 C ATOM 601 C ASN A 36 -6.564 -11.788 -0.102 1.00 0.00 C ATOM 602 O ASN A 36 -6.130 -12.884 0.254 1.00 0.00 O ATOM 603 CB ASN A 36 -8.282 -10.588 1.236 1.00 0.00 C ATOM 604 CG ASN A 36 -8.488 -9.678 2.440 1.00 0.00 C ATOM 605 OD1 ASN A 36 -8.935 -10.132 3.494 1.00 0.00 O ATOM 606 ND2 ASN A 36 -8.188 -8.411 2.347 1.00 0.00 N ATOM 0 H ASN A 36 -7.128 -8.753 0.108 1.00 0.00 H new ATOM 0 HA ASN A 36 -6.230 -10.847 1.801 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -8.845 -10.209 0.383 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -8.665 -11.585 1.453 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -8.324 -7.795 3.148 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -7.818 -8.037 1.473 1.00 0.00 H new ATOM 613 N ASN A 37 -6.845 -11.478 -1.360 1.00 0.00 N ATOM 614 CA ASN A 37 -6.658 -12.428 -2.444 1.00 0.00 C ATOM 615 C ASN A 37 -5.181 -12.725 -2.606 1.00 0.00 C ATOM 616 O ASN A 37 -4.789 -13.834 -2.971 1.00 0.00 O ATOM 617 CB ASN A 37 -7.209 -11.845 -3.743 1.00 0.00 C ATOM 618 CG ASN A 37 -7.881 -12.940 -4.565 1.00 0.00 C ATOM 619 OD1 ASN A 37 -7.368 -13.335 -5.612 1.00 0.00 O ATOM 620 ND2 ASN A 37 -9.006 -13.455 -4.152 1.00 0.00 N ATOM 0 H ASN A 37 -7.205 -10.570 -1.655 1.00 0.00 H new ATOM 0 HA ASN A 37 -7.191 -13.350 -2.211 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.926 -11.055 -3.521 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -6.402 -11.391 -4.318 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -9.462 -14.187 -4.697 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -9.429 -13.126 -3.284 1.00 0.00 H new ATOM 627 N SER A 38 -4.367 -11.723 -2.308 1.00 0.00 N ATOM 628 CA SER A 38 -2.927 -11.881 -2.399 1.00 0.00 C ATOM 629 C SER A 38 -2.511 -12.985 -1.455 1.00 0.00 C ATOM 630 O SER A 38 -1.552 -13.713 -1.703 1.00 0.00 O ATOM 631 CB SER A 38 -2.220 -10.583 -2.014 1.00 0.00 C ATOM 632 OG SER A 38 -1.775 -10.674 -0.667 1.00 0.00 O ATOM 0 H SER A 38 -4.677 -10.800 -2.004 1.00 0.00 H new ATOM 0 HA SER A 38 -2.650 -12.130 -3.424 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.374 -10.405 -2.678 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.898 -9.738 -2.129 1.00 0.00 H new ATOM 0 HG SER A 38 -2.475 -10.341 -0.068 1.00 0.00 H new ATOM 638 N ILE A 39 -3.275 -13.128 -0.382 1.00 0.00 N ATOM 639 CA ILE A 39 -3.000 -14.177 0.576 1.00 0.00 C ATOM 640 C ILE A 39 -3.242 -15.500 -0.110 1.00 0.00 C ATOM 641 O ILE A 39 -2.590 -16.505 0.172 1.00 0.00 O ATOM 642 CB ILE A 39 -3.909 -14.039 1.797 1.00 0.00 C ATOM 643 CG1 ILE A 39 -3.963 -12.572 2.224 1.00 0.00 C ATOM 644 CG2 ILE A 39 -3.356 -14.885 2.944 1.00 0.00 C ATOM 645 CD1 ILE A 39 -4.860 -12.429 3.455 1.00 0.00 C ATOM 0 H ILE A 39 -4.077 -12.539 -0.159 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.969 -14.110 0.923 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.912 -14.383 1.546 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.959 -12.211 2.449 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.347 -11.959 1.408 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.005 -14.786 3.814 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.316 -15.930 2.638 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.353 -14.542 3.198 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.898 -11.383 3.758 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.866 -12.773 3.214 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.457 -13.029 4.271 1.00 0.00 H new ATOM 657 N LYS A 40 -4.176 -15.466 -1.046 1.00 0.00 N ATOM 658 CA LYS A 40 -4.505 -16.641 -1.829 1.00 0.00 C ATOM 659 C LYS A 40 -3.458 -16.829 -2.911 1.00 0.00 C ATOM 660 O LYS A 40 -2.639 -17.746 -2.868 1.00 0.00 O ATOM 661 CB LYS A 40 -5.879 -16.464 -2.476 1.00 0.00 C ATOM 662 CG LYS A 40 -6.818 -17.579 -2.016 1.00 0.00 C ATOM 663 CD LYS A 40 -8.141 -17.480 -2.777 1.00 0.00 C ATOM 664 CE LYS A 40 -8.636 -18.884 -3.129 1.00 0.00 C ATOM 665 NZ LYS A 40 -8.489 -19.774 -1.943 1.00 0.00 N ATOM 0 H LYS A 40 -4.719 -14.635 -1.281 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.525 -17.516 -1.179 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.295 -15.493 -2.208 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.784 -16.481 -3.562 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.358 -18.551 -2.191 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.996 -17.499 -0.944 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.884 -16.963 -2.170 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -8.007 -16.892 -3.685 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -9.680 -18.846 -3.441 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -8.066 -19.282 -3.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -9.247 -20.486 -1.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.566 -20.251 -1.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -8.551 -19.207 -1.074 1.00 0.00 H new ATOM 679 N SER A 41 -3.507 -15.926 -3.881 1.00 0.00 N ATOM 680 CA SER A 41 -2.581 -15.941 -5.000 1.00 0.00 C ATOM 681 C SER A 41 -1.170 -15.589 -4.548 1.00 0.00 C ATOM 682 O SER A 41 -0.212 -16.304 -4.841 1.00 0.00 O ATOM 683 CB SER A 41 -3.038 -14.945 -6.065 1.00 0.00 C ATOM 684 OG SER A 41 -4.160 -15.479 -6.755 1.00 0.00 O ATOM 0 H SER A 41 -4.187 -15.167 -3.913 1.00 0.00 H new ATOM 0 HA SER A 41 -2.570 -16.948 -5.417 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.300 -13.994 -5.602 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.227 -14.746 -6.765 1.00 0.00 H new ATOM 0 HG SER A 41 -4.457 -14.842 -7.438 1.00 0.00 H new ATOM 690 N GLY A 42 -1.054 -14.468 -3.843 1.00 0.00 N ATOM 691 CA GLY A 42 0.242 -14.007 -3.363 1.00 0.00 C ATOM 692 C GLY A 42 0.819 -14.975 -2.345 1.00 0.00 C ATOM 693 O GLY A 42 1.995 -15.329 -2.411 1.00 0.00 O ATOM 0 H GLY A 42 -1.838 -13.865 -3.593 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.929 -13.904 -4.203 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.137 -13.020 -2.913 1.00 0.00 H new ATOM 697 N ASP A 43 -0.019 -15.403 -1.410 1.00 0.00 N ATOM 698 CA ASP A 43 0.422 -16.337 -0.383 1.00 0.00 C ATOM 699 C ASP A 43 1.556 -15.734 0.437 1.00 0.00 C ATOM 700 O ASP A 43 1.472 -15.641 1.661 1.00 0.00 O ATOM 701 CB ASP A 43 0.898 -17.628 -1.042 1.00 0.00 C ATOM 702 CG ASP A 43 1.376 -18.612 0.019 1.00 0.00 C ATOM 703 OD1 ASP A 43 1.971 -18.166 0.986 1.00 0.00 O ATOM 704 OD2 ASP A 43 1.140 -19.797 -0.150 1.00 0.00 O ATOM 0 H ASP A 43 -0.997 -15.122 -1.341 1.00 0.00 H new ATOM 0 HA ASP A 43 -0.415 -16.549 0.282 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.087 -18.071 -1.621 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.707 -17.412 -1.740 1.00 0.00 H new ATOM 756 N HIS A 47 3.283 -8.378 -0.836 1.00 0.00 N ATOM 757 CA HIS A 47 3.062 -7.728 0.451 1.00 0.00 C ATOM 758 C HIS A 47 4.039 -6.571 0.639 1.00 0.00 C ATOM 759 O HIS A 47 5.202 -6.776 0.986 1.00 0.00 O ATOM 760 CB HIS A 47 3.230 -8.739 1.585 1.00 0.00 C ATOM 761 CG HIS A 47 4.684 -9.088 1.735 1.00 0.00 C ATOM 762 ND1 HIS A 47 5.474 -9.449 0.653 1.00 0.00 N ATOM 763 CD2 HIS A 47 5.506 -9.141 2.833 1.00 0.00 C ATOM 764 CE1 HIS A 47 6.711 -9.699 1.121 1.00 0.00 C ATOM 765 NE2 HIS A 47 6.786 -9.526 2.443 1.00 0.00 N ATOM 0 HA HIS A 47 2.046 -7.335 0.470 1.00 0.00 H new ATOM 0 HB2 HIS A 47 2.847 -8.323 2.517 1.00 0.00 H new ATOM 0 HB3 HIS A 47 2.649 -9.637 1.375 1.00 0.00 H new ATOM 0 HD1 HIS A 47 5.172 -9.513 -0.319 1.00 0.00 H new ATOM 0 HD2 HIS A 47 5.205 -8.918 3.846 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.542 -10.003 0.502 1.00 0.00 H new ATOM 774 N GLY A 48 3.553 -5.356 0.407 1.00 0.00 N ATOM 775 CA GLY A 48 4.385 -4.168 0.552 1.00 0.00 C ATOM 776 C GLY A 48 3.535 -2.905 0.473 1.00 0.00 C ATOM 777 O GLY A 48 2.416 -2.931 -0.037 1.00 0.00 O ATOM 0 H GLY A 48 2.592 -5.169 0.119 1.00 0.00 H new ATOM 0 HA2 GLY A 48 4.911 -4.200 1.506 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.144 -4.151 -0.230 1.00 0.00 H new ATOM 781 N HIS A 49 4.070 -1.799 0.977 1.00 0.00 N ATOM 782 CA HIS A 49 3.340 -0.539 0.952 1.00 0.00 C ATOM 783 C HIS A 49 4.271 0.618 0.614 1.00 0.00 C ATOM 784 O HIS A 49 5.490 0.513 0.751 1.00 0.00 O ATOM 785 CB HIS A 49 2.678 -0.287 2.308 1.00 0.00 C ATOM 786 CG HIS A 49 3.669 -0.561 3.407 1.00 0.00 C ATOM 787 ND1 HIS A 49 4.328 0.273 4.276 1.00 0.00 N flip ATOM 788 CD2 HIS A 49 4.099 -1.842 3.714 1.00 0.00 C flip ATOM 789 CE1 HIS A 49 5.154 -0.475 5.110 1.00 0.00 C flip ATOM 790 NE2 HIS A 49 4.978 -1.744 4.729 1.00 0.00 N flip ATOM 0 H HIS A 49 4.995 -1.749 1.403 1.00 0.00 H new ATOM 0 HA HIS A 49 2.572 -0.606 0.182 1.00 0.00 H new ATOM 0 HB2 HIS A 49 2.327 0.743 2.368 1.00 0.00 H new ATOM 0 HB3 HIS A 49 1.804 -0.928 2.423 1.00 0.00 H new ATOM 0 HD2 HIS A 49 3.786 -2.754 3.227 1.00 0.00 H new ATOM 0 HE1 HIS A 49 5.798 -0.109 5.896 1.00 0.00 H new ATOM 0 HE2 HIS A 49 5.452 -2.541 5.155 1.00 0.00 H new ATOM 799 N VAL A 50 3.681 1.718 0.166 1.00 0.00 N ATOM 800 CA VAL A 50 4.451 2.898 -0.197 1.00 0.00 C ATOM 801 C VAL A 50 4.120 4.054 0.744 1.00 0.00 C ATOM 802 O VAL A 50 2.955 4.289 1.064 1.00 0.00 O ATOM 803 CB VAL A 50 4.133 3.282 -1.650 1.00 0.00 C ATOM 804 CG1 VAL A 50 4.041 4.804 -1.789 1.00 0.00 C ATOM 805 CG2 VAL A 50 5.239 2.754 -2.566 1.00 0.00 C ATOM 0 H VAL A 50 2.673 1.817 0.046 1.00 0.00 H new ATOM 0 HA VAL A 50 5.515 2.679 -0.108 1.00 0.00 H new ATOM 0 HB VAL A 50 3.176 2.843 -1.932 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.815 5.062 -2.824 1.00 0.00 H new ATOM 0 HG12 VAL A 50 3.251 5.181 -1.140 1.00 0.00 H new ATOM 0 HG13 VAL A 50 4.992 5.254 -1.502 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.017 3.025 -3.598 1.00 0.00 H new ATOM 0 HG22 VAL A 50 6.193 3.192 -2.274 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.296 1.669 -2.480 1.00 0.00 H new ATOM 815 N ASP A 51 5.149 4.778 1.181 1.00 0.00 N ATOM 816 CA ASP A 51 4.937 5.908 2.078 1.00 0.00 C ATOM 817 C ASP A 51 5.489 7.187 1.463 1.00 0.00 C ATOM 818 O ASP A 51 6.621 7.218 0.982 1.00 0.00 O ATOM 819 CB ASP A 51 5.610 5.661 3.429 1.00 0.00 C ATOM 820 CG ASP A 51 5.207 4.296 3.975 1.00 0.00 C ATOM 821 OD1 ASP A 51 5.505 3.307 3.325 1.00 0.00 O ATOM 822 OD2 ASP A 51 4.606 4.259 5.036 1.00 0.00 O ATOM 0 H ASP A 51 6.123 4.605 0.932 1.00 0.00 H new ATOM 0 HA ASP A 51 3.863 6.017 2.232 1.00 0.00 H new ATOM 0 HB2 ASP A 51 6.693 5.712 3.319 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.325 6.442 4.134 1.00 0.00 H new ATOM 827 N TRP A 52 4.683 8.240 1.487 1.00 0.00 N ATOM 828 CA TRP A 52 5.105 9.518 0.933 1.00 0.00 C ATOM 829 C TRP A 52 5.338 10.520 2.055 1.00 0.00 C ATOM 830 O TRP A 52 4.565 10.589 3.010 1.00 0.00 O ATOM 831 CB TRP A 52 4.037 10.054 -0.025 1.00 0.00 C ATOM 832 CG TRP A 52 4.480 9.843 -1.439 1.00 0.00 C ATOM 833 CD1 TRP A 52 5.018 8.700 -1.923 1.00 0.00 C ATOM 834 CD2 TRP A 52 4.432 10.778 -2.554 1.00 0.00 C ATOM 835 NE1 TRP A 52 5.305 8.875 -3.265 1.00 0.00 N ATOM 836 CE2 TRP A 52 4.962 10.138 -3.701 1.00 0.00 C ATOM 837 CE3 TRP A 52 3.986 12.105 -2.683 1.00 0.00 C ATOM 838 CZ2 TRP A 52 5.044 10.793 -4.930 1.00 0.00 C ATOM 839 CZ3 TRP A 52 4.069 12.768 -3.918 1.00 0.00 C ATOM 840 CH2 TRP A 52 4.596 12.112 -5.039 1.00 0.00 C ATOM 0 H TRP A 52 3.742 8.235 1.880 1.00 0.00 H new ATOM 0 HA TRP A 52 6.035 9.373 0.384 1.00 0.00 H new ATOM 0 HB2 TRP A 52 3.089 9.545 0.150 1.00 0.00 H new ATOM 0 HB3 TRP A 52 3.868 11.115 0.159 1.00 0.00 H new ATOM 0 HD1 TRP A 52 5.195 7.799 -1.355 1.00 0.00 H new ATOM 0 HE1 TRP A 52 5.720 8.158 -3.860 1.00 0.00 H new ATOM 0 HE3 TRP A 52 3.576 12.618 -1.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 5.451 10.284 -5.791 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 3.725 13.788 -4.005 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.656 12.626 -5.987 1.00 0.00 H new ATOM 851 N LEU A 53 6.256 11.275 2.001 1.00 0.00 N ATOM 852 CA LEU A 53 6.584 12.261 3.021 1.00 0.00 C ATOM 853 C LEU A 53 6.343 13.672 2.496 1.00 0.00 C ATOM 854 O LEU A 53 6.492 13.938 1.303 1.00 0.00 O ATOM 855 CB LEU A 53 8.051 12.106 3.439 1.00 0.00 C ATOM 856 CG LEU A 53 8.145 11.798 4.938 1.00 0.00 C ATOM 857 CD1 LEU A 53 9.477 11.106 5.232 1.00 0.00 C ATOM 858 CD2 LEU A 53 8.068 13.104 5.732 1.00 0.00 C ATOM 0 H LEU A 53 6.903 11.290 1.213 1.00 0.00 H new ATOM 0 HA LEU A 53 5.942 12.096 3.886 1.00 0.00 H new ATOM 0 HB2 LEU A 53 8.517 11.305 2.866 1.00 0.00 H new ATOM 0 HB3 LEU A 53 8.600 13.020 3.213 1.00 0.00 H new ATOM 0 HG LEU A 53 7.321 11.145 5.227 1.00 0.00 H new ATOM 0 HD11 LEU A 53 9.546 10.886 6.297 1.00 0.00 H new ATOM 0 HD12 LEU A 53 9.537 10.177 4.665 1.00 0.00 H new ATOM 0 HD13 LEU A 53 10.299 11.761 4.943 1.00 0.00 H new ATOM 0 HD21 LEU A 53 8.135 12.886 6.798 1.00 0.00 H new ATOM 0 HD22 LEU A 53 8.893 13.755 5.442 1.00 0.00 H new ATOM 0 HD23 LEU A 53 7.122 13.602 5.522 1.00 0.00 H new ATOM 870 N MET A 54 6.123 14.583 3.338 1.00 0.00 N ATOM 871 CA MET A 54 5.855 15.965 2.970 1.00 0.00 C ATOM 872 C MET A 54 6.914 16.481 2.003 1.00 0.00 C ATOM 873 O MET A 54 6.768 17.558 1.427 1.00 0.00 O ATOM 874 CB MET A 54 5.826 16.837 4.227 1.00 0.00 C ATOM 875 CG MET A 54 7.252 17.051 4.739 1.00 0.00 C ATOM 876 SD MET A 54 7.798 18.726 4.324 1.00 0.00 S ATOM 877 CE MET A 54 9.306 18.726 5.322 1.00 0.00 C ATOM 0 H MET A 54 6.116 14.420 4.345 1.00 0.00 H new ATOM 0 HA MET A 54 4.885 16.012 2.474 1.00 0.00 H new ATOM 0 HB2 MET A 54 5.361 17.797 4.004 1.00 0.00 H new ATOM 0 HB3 MET A 54 5.220 16.361 4.998 1.00 0.00 H new ATOM 0 HG2 MET A 54 7.288 16.902 5.818 1.00 0.00 H new ATOM 0 HG3 MET A 54 7.924 16.317 4.293 1.00 0.00 H new ATOM 0 HE1 MET A 54 9.990 19.488 4.948 1.00 0.00 H new ATOM 0 HE2 MET A 54 9.055 18.942 6.361 1.00 0.00 H new ATOM 0 HE3 MET A 54 9.783 17.748 5.260 1.00 0.00 H new ATOM 887 N TYR A 55 7.980 15.706 1.825 1.00 0.00 N ATOM 888 CA TYR A 55 9.047 16.106 0.919 1.00 0.00 C ATOM 889 C TYR A 55 9.982 14.937 0.615 1.00 0.00 C ATOM 890 O TYR A 55 11.044 15.123 0.022 1.00 0.00 O ATOM 891 CB TYR A 55 9.842 17.263 1.533 1.00 0.00 C ATOM 892 CG TYR A 55 11.028 16.722 2.297 1.00 0.00 C ATOM 893 CD1 TYR A 55 10.831 15.806 3.338 1.00 0.00 C ATOM 894 CD2 TYR A 55 12.324 17.134 1.964 1.00 0.00 C ATOM 895 CE1 TYR A 55 11.930 15.303 4.045 1.00 0.00 C ATOM 896 CE2 TYR A 55 13.422 16.630 2.670 1.00 0.00 C ATOM 897 CZ TYR A 55 13.226 15.716 3.711 1.00 0.00 C ATOM 898 OH TYR A 55 14.310 15.219 4.407 1.00 0.00 O ATOM 0 H TYR A 55 8.126 14.810 2.290 1.00 0.00 H new ATOM 0 HA TYR A 55 8.594 16.430 -0.018 1.00 0.00 H new ATOM 0 HB2 TYR A 55 10.181 17.940 0.749 1.00 0.00 H new ATOM 0 HB3 TYR A 55 9.203 17.842 2.199 1.00 0.00 H new ATOM 0 HD1 TYR A 55 9.832 15.488 3.595 1.00 0.00 H new ATOM 0 HD2 TYR A 55 12.476 17.841 1.162 1.00 0.00 H new ATOM 0 HE1 TYR A 55 11.778 14.597 4.848 1.00 0.00 H new ATOM 0 HE2 TYR A 55 14.422 16.947 2.411 1.00 0.00 H new ATOM 0 HH TYR A 55 15.135 15.607 4.048 1.00 0.00 H new ATOM 908 N THR A 56 9.750 13.743 0.976 1.00 0.00 N ATOM 909 CA THR A 56 10.570 12.562 0.723 1.00 0.00 C ATOM 910 C THR A 56 9.707 11.386 0.280 1.00 0.00 C ATOM 911 O THR A 56 8.512 11.333 0.572 1.00 0.00 O ATOM 912 CB THR A 56 11.346 12.183 1.989 1.00 0.00 C ATOM 913 OG1 THR A 56 11.104 13.152 3.000 1.00 0.00 O ATOM 914 CG2 THR A 56 12.844 12.132 1.678 1.00 0.00 C ATOM 0 H THR A 56 8.911 13.510 1.508 1.00 0.00 H new ATOM 0 HA THR A 56 11.271 12.799 -0.077 1.00 0.00 H new ATOM 0 HB THR A 56 11.016 11.204 2.336 1.00 0.00 H new ATOM 0 HG1 THR A 56 11.624 13.960 2.810 1.00 0.00 H new ATOM 0 HG21 THR A 56 13.394 11.862 2.580 1.00 0.00 H new ATOM 0 HG22 THR A 56 13.030 11.388 0.904 1.00 0.00 H new ATOM 0 HG23 THR A 56 13.177 13.110 1.329 1.00 0.00 H new ATOM 922 N ASP A 57 10.167 10.427 -0.360 1.00 0.00 N ATOM 923 CA ASP A 57 9.449 9.248 -0.834 1.00 0.00 C ATOM 924 C ASP A 57 10.067 7.978 -0.256 1.00 0.00 C ATOM 925 O ASP A 57 11.287 7.859 -0.164 1.00 0.00 O ATOM 926 CB ASP A 57 9.496 9.189 -2.363 1.00 0.00 C ATOM 927 CG ASP A 57 9.292 10.584 -2.945 1.00 0.00 C ATOM 928 OD1 ASP A 57 10.025 11.478 -2.558 1.00 0.00 O ATOM 929 OD2 ASP A 57 8.406 10.736 -3.770 1.00 0.00 O ATOM 0 H ASP A 57 11.153 10.395 -0.618 1.00 0.00 H new ATOM 0 HA ASP A 57 8.413 9.318 -0.504 1.00 0.00 H new ATOM 0 HB2 ASP A 57 10.454 8.786 -2.690 1.00 0.00 H new ATOM 0 HB3 ASP A 57 8.724 8.515 -2.733 1.00 0.00 H new ATOM 934 N ALA A 58 9.216 7.031 0.129 1.00 0.00 N ATOM 935 CA ALA A 58 9.698 5.776 0.692 1.00 0.00 C ATOM 936 C ALA A 58 8.991 4.595 0.038 1.00 0.00 C ATOM 937 O ALA A 58 7.878 4.730 -0.470 1.00 0.00 O ATOM 938 CB ALA A 58 9.458 5.750 2.202 1.00 0.00 C ATOM 0 H ALA A 58 8.201 7.108 0.062 1.00 0.00 H new ATOM 0 HA ALA A 58 10.768 5.698 0.499 1.00 0.00 H new ATOM 0 HB1 ALA A 58 9.822 4.808 2.612 1.00 0.00 H new ATOM 0 HB2 ALA A 58 9.990 6.579 2.669 1.00 0.00 H new ATOM 0 HB3 ALA A 58 8.391 5.845 2.402 1.00 0.00 H new ATOM 944 N LYS A 59 9.642 3.438 0.057 1.00 0.00 N ATOM 945 CA LYS A 59 9.066 2.238 -0.534 1.00 0.00 C ATOM 946 C LYS A 59 9.365 1.028 0.337 1.00 0.00 C ATOM 947 O LYS A 59 10.460 0.902 0.885 1.00 0.00 O ATOM 948 CB LYS A 59 9.643 2.005 -1.931 1.00 0.00 C ATOM 949 CG LYS A 59 8.791 2.735 -2.974 1.00 0.00 C ATOM 950 CD LYS A 59 9.538 2.772 -4.310 1.00 0.00 C ATOM 951 CE LYS A 59 8.855 1.830 -5.305 1.00 0.00 C ATOM 952 NZ LYS A 59 9.797 1.509 -6.416 1.00 0.00 N ATOM 0 H LYS A 59 10.564 3.306 0.473 1.00 0.00 H new ATOM 0 HA LYS A 59 7.987 2.376 -0.606 1.00 0.00 H new ATOM 0 HB2 LYS A 59 10.672 2.363 -1.974 1.00 0.00 H new ATOM 0 HB3 LYS A 59 9.667 0.938 -2.151 1.00 0.00 H new ATOM 0 HG2 LYS A 59 7.833 2.229 -3.095 1.00 0.00 H new ATOM 0 HG3 LYS A 59 8.576 3.749 -2.638 1.00 0.00 H new ATOM 0 HD2 LYS A 59 9.549 3.788 -4.704 1.00 0.00 H new ATOM 0 HD3 LYS A 59 10.577 2.475 -4.166 1.00 0.00 H new ATOM 0 HE2 LYS A 59 8.545 0.914 -4.801 1.00 0.00 H new ATOM 0 HE3 LYS A 59 7.953 2.296 -5.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 9.332 0.869 -7.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 10.071 2.386 -6.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 10.645 1.048 -6.030 1.00 0.00 H new ATOM 966 N GLU A 60 8.392 0.138 0.454 1.00 0.00 N ATOM 967 CA GLU A 60 8.570 -1.061 1.253 1.00 0.00 C ATOM 968 C GLU A 60 7.928 -2.250 0.549 1.00 0.00 C ATOM 969 O GLU A 60 6.822 -2.669 0.890 1.00 0.00 O ATOM 970 CB GLU A 60 7.945 -0.858 2.634 1.00 0.00 C ATOM 971 CG GLU A 60 7.873 -2.198 3.369 1.00 0.00 C ATOM 972 CD GLU A 60 9.082 -3.055 3.006 1.00 0.00 C ATOM 973 OE1 GLU A 60 10.108 -2.902 3.649 1.00 0.00 O ATOM 974 OE2 GLU A 60 8.965 -3.851 2.090 1.00 0.00 O ATOM 0 H GLU A 60 7.478 0.223 0.009 1.00 0.00 H new ATOM 0 HA GLU A 60 9.635 -1.260 1.375 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.537 -0.147 3.211 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.946 -0.433 2.533 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.845 -2.031 4.446 1.00 0.00 H new ATOM 0 HG3 GLU A 60 6.954 -2.720 3.103 1.00 0.00 H new