USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 284 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 33 CYS SG : rot -130:sc= -1.85 USER MOD Set 1.2: A 50 HIS : no HE2:sc= -2.33! C(o=-6.4!,f=-7.6!) USER MOD Set 1.3: A 53 HIS : no HD1:sc= -2.19! X(o=-6.4!,f=-6.3) USER MOD Set 2.1: A 30 ASN : amide:sc= -0.659 K(o=-1.9,f=-3.3) USER MOD Set 2.2: A 31 MET CE :methyl -163:sc= -1.25 (180deg=-1.57) USER MOD Set 3.1: A 21 CYS SG : rot 159:sc= 0.67 USER MOD Set 3.2: A 24 HIS : no HE2:sc= -1.18 K(o=-1.3,f=-4.7) USER MOD Set 3.3: A 41 CYS SG : rot -45:sc= -1.02 USER MOD Set 3.4: A 44 CYS SG : rot 180:sc= 0.24 USER MOD Single : A 20 THR OG1 : rot -22:sc= 0.393 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0218) USER MOD Single : A 32 TYR OH : rot 180:sc= -0.195 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.411 X(o=-0.41,f=-0.41) USER MOD Single : A 45 LYS NZ :NH3+ 162:sc= -1.31 (180deg=-1.85!) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 253 N THR A 20 -8.604 -9.424 -10.955 1.00 0.00 N ATOM 254 CA THR A 20 -8.874 -7.999 -10.814 1.00 0.00 C ATOM 255 C THR A 20 -7.894 -7.348 -9.844 1.00 0.00 C ATOM 256 O THR A 20 -6.977 -7.998 -9.343 1.00 0.00 O ATOM 257 CB THR A 20 -10.311 -7.745 -10.321 1.00 0.00 C ATOM 258 OG1 THR A 20 -10.665 -8.710 -9.324 1.00 0.00 O ATOM 259 CG2 THR A 20 -11.299 -7.816 -11.476 1.00 0.00 C ATOM 0 HA THR A 20 -8.753 -7.555 -11.802 1.00 0.00 H new ATOM 0 HB THR A 20 -10.352 -6.745 -9.889 1.00 0.00 H new ATOM 0 HG1 THR A 20 -10.092 -9.500 -9.415 1.00 0.00 H new ATOM 0 HG21 THR A 20 -12.307 -7.634 -11.104 1.00 0.00 H new ATOM 0 HG22 THR A 20 -11.044 -7.061 -12.220 1.00 0.00 H new ATOM 0 HG23 THR A 20 -11.254 -8.805 -11.933 1.00 0.00 H new ATOM 267 N CYS A 21 -8.095 -6.060 -9.584 1.00 0.00 N ATOM 268 CA CYS A 21 -7.229 -5.320 -8.673 1.00 0.00 C ATOM 269 C CYS A 21 -7.695 -5.481 -7.229 1.00 0.00 C ATOM 270 O CYS A 21 -8.890 -5.416 -6.939 1.00 0.00 O ATOM 271 CB CYS A 21 -7.206 -3.838 -9.051 1.00 0.00 C ATOM 272 SG CYS A 21 -6.437 -2.763 -7.797 1.00 0.00 S ATOM 0 H CYS A 21 -8.850 -5.507 -9.991 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.221 -5.726 -8.758 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.669 -3.722 -9.992 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.228 -3.502 -9.224 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.060 -1.650 -8.352 1.00 0.00 H new ATOM 277 N LEU A 22 -6.743 -5.691 -6.327 1.00 0.00 N ATOM 278 CA LEU A 22 -7.054 -5.860 -4.912 1.00 0.00 C ATOM 279 C LEU A 22 -8.043 -4.799 -4.440 1.00 0.00 C ATOM 280 O LEU A 22 -9.180 -5.110 -4.085 1.00 0.00 O ATOM 281 CB LEU A 22 -5.775 -5.788 -4.076 1.00 0.00 C ATOM 282 CG LEU A 22 -4.658 -6.755 -4.473 1.00 0.00 C ATOM 283 CD1 LEU A 22 -3.377 -6.428 -3.721 1.00 0.00 C ATOM 284 CD2 LEU A 22 -5.080 -8.193 -4.211 1.00 0.00 C ATOM 0 H LEU A 22 -5.749 -5.748 -6.550 1.00 0.00 H new ATOM 0 HA LEU A 22 -7.512 -6.841 -4.782 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.385 -4.772 -4.132 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.035 -5.973 -3.034 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.468 -6.642 -5.540 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.594 -7.126 -4.016 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.065 -5.411 -3.959 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.553 -6.512 -2.649 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.273 -8.867 -4.499 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.298 -8.321 -3.151 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.971 -8.423 -4.795 1.00 0.00 H new ATOM 296 N ASP A 23 -7.603 -3.546 -4.442 1.00 0.00 N ATOM 297 CA ASP A 23 -8.451 -2.437 -4.018 1.00 0.00 C ATOM 298 C ASP A 23 -9.730 -2.384 -4.847 1.00 0.00 C ATOM 299 O ASP A 23 -10.817 -2.151 -4.317 1.00 0.00 O ATOM 300 CB ASP A 23 -7.694 -1.114 -4.138 1.00 0.00 C ATOM 301 CG ASP A 23 -8.374 0.012 -3.384 1.00 0.00 C ATOM 302 OD1 ASP A 23 -9.302 0.629 -3.948 1.00 0.00 O ATOM 303 OD2 ASP A 23 -7.979 0.276 -2.230 1.00 0.00 O ATOM 0 H ASP A 23 -6.664 -3.272 -4.732 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.723 -2.597 -2.975 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.681 -1.243 -3.757 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.607 -0.842 -5.190 1.00 0.00 H new ATOM 308 N HIS A 24 -9.593 -2.599 -6.152 1.00 0.00 N ATOM 309 CA HIS A 24 -10.738 -2.574 -7.055 1.00 0.00 C ATOM 310 C HIS A 24 -10.933 -3.932 -7.723 1.00 0.00 C ATOM 311 O HIS A 24 -10.182 -4.304 -8.624 1.00 0.00 O ATOM 312 CB HIS A 24 -10.553 -1.492 -8.119 1.00 0.00 C ATOM 313 CG HIS A 24 -9.961 -0.224 -7.586 1.00 0.00 C ATOM 314 ND1 HIS A 24 -8.602 -0.010 -7.489 1.00 0.00 N ATOM 315 CD2 HIS A 24 -10.551 0.902 -7.122 1.00 0.00 C ATOM 316 CE1 HIS A 24 -8.382 1.192 -6.986 1.00 0.00 C ATOM 317 NE2 HIS A 24 -9.549 1.766 -6.755 1.00 0.00 N ATOM 0 H HIS A 24 -8.701 -2.792 -6.607 1.00 0.00 H new ATOM 0 HA HIS A 24 -11.627 -2.346 -6.467 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.911 -1.878 -8.911 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -11.519 -1.270 -8.572 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -7.879 -0.676 -7.763 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.613 1.087 -7.053 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.413 1.630 -6.796 1.00 0.00 H new ATOM 325 N GLU A 25 -11.945 -4.668 -7.273 1.00 0.00 N ATOM 326 CA GLU A 25 -12.236 -5.985 -7.827 1.00 0.00 C ATOM 327 C GLU A 25 -13.087 -5.869 -9.088 1.00 0.00 C ATOM 328 O GLU A 25 -13.884 -6.754 -9.395 1.00 0.00 O ATOM 329 CB GLU A 25 -12.957 -6.850 -6.790 1.00 0.00 C ATOM 330 CG GLU A 25 -14.299 -6.287 -6.354 1.00 0.00 C ATOM 331 CD GLU A 25 -14.182 -5.361 -5.159 1.00 0.00 C ATOM 332 OE1 GLU A 25 -13.337 -5.630 -4.280 1.00 0.00 O ATOM 333 OE2 GLU A 25 -14.936 -4.367 -5.104 1.00 0.00 O ATOM 0 H GLU A 25 -12.576 -4.375 -6.527 1.00 0.00 H new ATOM 0 HA GLU A 25 -11.290 -6.458 -8.090 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -13.108 -7.847 -7.203 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -12.317 -6.961 -5.914 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -14.749 -5.746 -7.186 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -14.971 -7.109 -6.108 1.00 0.00 H new ATOM 340 N ASN A 26 -12.910 -4.771 -9.815 1.00 0.00 N ATOM 341 CA ASN A 26 -13.662 -4.537 -11.043 1.00 0.00 C ATOM 342 C ASN A 26 -12.725 -4.190 -12.196 1.00 0.00 C ATOM 343 O ASN A 26 -12.935 -4.622 -13.330 1.00 0.00 O ATOM 344 CB ASN A 26 -14.676 -3.411 -10.838 1.00 0.00 C ATOM 345 CG ASN A 26 -15.769 -3.788 -9.857 1.00 0.00 C ATOM 346 OD1 ASN A 26 -15.785 -3.320 -8.718 1.00 0.00 O ATOM 347 ND2 ASN A 26 -16.690 -4.638 -10.296 1.00 0.00 N ATOM 0 H ASN A 26 -12.252 -4.029 -9.575 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.195 -5.454 -11.294 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -14.159 -2.522 -10.477 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -15.126 -3.152 -11.797 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -17.450 -4.928 -9.681 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -16.637 -5.001 -11.248 1.00 0.00 H new ATOM 354 N GLU A 27 -11.692 -3.409 -11.898 1.00 0.00 N ATOM 355 CA GLU A 27 -10.724 -3.004 -12.911 1.00 0.00 C ATOM 356 C GLU A 27 -9.560 -3.988 -12.974 1.00 0.00 C ATOM 357 O GLU A 27 -8.900 -4.254 -11.969 1.00 0.00 O ATOM 358 CB GLU A 27 -10.201 -1.597 -12.614 1.00 0.00 C ATOM 359 CG GLU A 27 -11.235 -0.505 -12.830 1.00 0.00 C ATOM 360 CD GLU A 27 -11.612 -0.339 -14.290 1.00 0.00 C ATOM 361 OE1 GLU A 27 -10.704 -0.105 -15.115 1.00 0.00 O ATOM 362 OE2 GLU A 27 -12.816 -0.443 -14.607 1.00 0.00 O ATOM 0 H GLU A 27 -11.504 -3.044 -10.964 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.227 -3.000 -13.878 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.854 -1.558 -11.581 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.337 -1.398 -13.248 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -12.129 -0.737 -12.252 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.846 0.439 -12.449 1.00 0.00 H new ATOM 369 N LYS A 28 -9.313 -4.528 -14.163 1.00 0.00 N ATOM 370 CA LYS A 28 -8.229 -5.482 -14.361 1.00 0.00 C ATOM 371 C LYS A 28 -6.874 -4.785 -14.308 1.00 0.00 C ATOM 372 O LYS A 28 -6.492 -4.076 -15.239 1.00 0.00 O ATOM 373 CB LYS A 28 -8.393 -6.201 -15.703 1.00 0.00 C ATOM 374 CG LYS A 28 -9.723 -6.918 -15.850 1.00 0.00 C ATOM 375 CD LYS A 28 -9.752 -8.210 -15.052 1.00 0.00 C ATOM 376 CE LYS A 28 -11.123 -8.868 -15.105 1.00 0.00 C ATOM 377 NZ LYS A 28 -11.444 -9.370 -16.469 1.00 0.00 N ATOM 0 H LYS A 28 -9.850 -4.320 -15.005 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.272 -6.215 -13.555 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.290 -5.475 -16.510 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.585 -6.924 -15.820 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.528 -6.264 -15.515 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.906 -7.135 -16.902 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.002 -8.897 -15.443 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.486 -8.004 -14.015 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.156 -9.695 -14.396 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.882 -8.151 -14.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.347 -9.885 -16.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.521 -8.567 -17.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.689 -10.009 -16.790 1.00 0.00 H new ATOM 391 N VAL A 29 -6.149 -4.992 -13.212 1.00 0.00 N ATOM 392 CA VAL A 29 -4.835 -4.385 -13.039 1.00 0.00 C ATOM 393 C VAL A 29 -4.097 -4.282 -14.369 1.00 0.00 C ATOM 394 O VAL A 29 -3.683 -5.290 -14.940 1.00 0.00 O ATOM 395 CB VAL A 29 -3.973 -5.188 -12.047 1.00 0.00 C ATOM 396 CG1 VAL A 29 -4.561 -5.113 -10.646 1.00 0.00 C ATOM 397 CG2 VAL A 29 -3.842 -6.633 -12.503 1.00 0.00 C ATOM 0 H VAL A 29 -6.450 -5.575 -12.431 1.00 0.00 H new ATOM 0 HA VAL A 29 -4.999 -3.384 -12.640 1.00 0.00 H new ATOM 0 HB VAL A 29 -2.976 -4.748 -12.020 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.939 -5.686 -9.959 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -4.597 -4.073 -10.322 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.570 -5.526 -10.652 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.230 -7.185 -11.790 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.831 -7.087 -12.561 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.371 -6.663 -13.486 1.00 0.00 H new ATOM 407 N ASN A 30 -3.936 -3.057 -14.857 1.00 0.00 N ATOM 408 CA ASN A 30 -3.248 -2.822 -16.122 1.00 0.00 C ATOM 409 C ASN A 30 -1.844 -2.274 -15.883 1.00 0.00 C ATOM 410 O ASN A 30 -1.030 -2.203 -16.803 1.00 0.00 O ATOM 411 CB ASN A 30 -4.048 -1.846 -16.988 1.00 0.00 C ATOM 412 CG ASN A 30 -3.936 -0.415 -16.500 1.00 0.00 C ATOM 413 OD1 ASN A 30 -3.117 0.360 -16.996 1.00 0.00 O ATOM 414 ND2 ASN A 30 -4.761 -0.057 -15.523 1.00 0.00 N ATOM 0 H ASN A 30 -4.272 -2.211 -14.396 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.163 -3.775 -16.644 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.695 -1.905 -18.018 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -5.096 -2.144 -16.993 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -4.732 0.893 -15.154 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -5.424 -0.732 -15.142 1.00 0.00 H new ATOM 421 N MET A 31 -1.568 -1.890 -14.641 1.00 0.00 N ATOM 422 CA MET A 31 -0.262 -1.351 -14.281 1.00 0.00 C ATOM 423 C MET A 31 0.345 -2.128 -13.117 1.00 0.00 C ATOM 424 O MET A 31 -0.319 -2.962 -12.502 1.00 0.00 O ATOM 425 CB MET A 31 -0.381 0.130 -13.914 1.00 0.00 C ATOM 426 CG MET A 31 -0.272 1.063 -15.109 1.00 0.00 C ATOM 427 SD MET A 31 -0.548 2.789 -14.669 1.00 0.00 S ATOM 428 CE MET A 31 -2.321 2.796 -14.417 1.00 0.00 C ATOM 0 H MET A 31 -2.231 -1.942 -13.868 1.00 0.00 H new ATOM 0 HA MET A 31 0.395 -1.452 -15.144 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.337 0.297 -13.419 1.00 0.00 H new ATOM 0 HB3 MET A 31 0.399 0.381 -13.195 1.00 0.00 H new ATOM 0 HG2 MET A 31 0.716 0.960 -15.557 1.00 0.00 H new ATOM 0 HG3 MET A 31 -0.998 0.764 -15.866 1.00 0.00 H new ATOM 0 HE1 MET A 31 -2.687 3.822 -14.438 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.803 2.222 -15.208 1.00 0.00 H new ATOM 0 HE3 MET A 31 -2.553 2.348 -13.451 1.00 0.00 H new ATOM 438 N TYR A 32 1.610 -1.849 -12.821 1.00 0.00 N ATOM 439 CA TYR A 32 2.307 -2.525 -11.733 1.00 0.00 C ATOM 440 C TYR A 32 3.133 -1.535 -10.918 1.00 0.00 C ATOM 441 O TYR A 32 3.835 -0.688 -11.473 1.00 0.00 O ATOM 442 CB TYR A 32 3.211 -3.628 -12.285 1.00 0.00 C ATOM 443 CG TYR A 32 4.369 -3.973 -11.377 1.00 0.00 C ATOM 444 CD1 TYR A 32 4.237 -4.938 -10.386 1.00 0.00 C ATOM 445 CD2 TYR A 32 5.596 -3.333 -11.509 1.00 0.00 C ATOM 446 CE1 TYR A 32 5.293 -5.256 -9.553 1.00 0.00 C ATOM 447 CE2 TYR A 32 6.657 -3.646 -10.682 1.00 0.00 C ATOM 448 CZ TYR A 32 6.500 -4.607 -9.706 1.00 0.00 C ATOM 449 OH TYR A 32 7.555 -4.921 -8.879 1.00 0.00 O ATOM 0 H TYR A 32 2.173 -1.160 -13.319 1.00 0.00 H new ATOM 0 HA TYR A 32 1.559 -2.972 -11.078 1.00 0.00 H new ATOM 0 HB2 TYR A 32 2.614 -4.524 -12.455 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.601 -3.316 -13.254 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.293 -5.448 -10.265 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.722 -2.578 -12.271 1.00 0.00 H new ATOM 0 HE1 TYR A 32 5.174 -6.008 -8.787 1.00 0.00 H new ATOM 0 HE2 TYR A 32 7.604 -3.141 -10.799 1.00 0.00 H new ATOM 0 HH TYR A 32 8.333 -4.375 -9.119 1.00 0.00 H new ATOM 459 N CYS A 33 3.046 -1.647 -9.597 1.00 0.00 N ATOM 460 CA CYS A 33 3.785 -0.764 -8.703 1.00 0.00 C ATOM 461 C CYS A 33 5.162 -1.339 -8.386 1.00 0.00 C ATOM 462 O CYS A 33 5.288 -2.500 -7.998 1.00 0.00 O ATOM 463 CB CYS A 33 3.001 -0.544 -7.408 1.00 0.00 C ATOM 464 SG CYS A 33 3.351 1.045 -6.588 1.00 0.00 S ATOM 0 H CYS A 33 2.470 -2.342 -9.121 1.00 0.00 H new ATOM 0 HA CYS A 33 3.918 0.194 -9.206 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.935 -0.600 -7.627 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.228 -1.355 -6.716 1.00 0.00 H new ATOM 0 HG CYS A 33 3.615 0.836 -5.332 1.00 0.00 H new ATOM 469 N VAL A 34 6.193 -0.517 -8.554 1.00 0.00 N ATOM 470 CA VAL A 34 7.562 -0.943 -8.285 1.00 0.00 C ATOM 471 C VAL A 34 7.854 -0.939 -6.789 1.00 0.00 C ATOM 472 O VAL A 34 8.247 -1.957 -6.220 1.00 0.00 O ATOM 473 CB VAL A 34 8.582 -0.037 -8.999 1.00 0.00 C ATOM 474 CG1 VAL A 34 9.999 -0.538 -8.763 1.00 0.00 C ATOM 475 CG2 VAL A 34 8.276 0.041 -10.487 1.00 0.00 C ATOM 0 H VAL A 34 6.107 0.447 -8.875 1.00 0.00 H new ATOM 0 HA VAL A 34 7.659 -1.959 -8.668 1.00 0.00 H new ATOM 0 HB VAL A 34 8.503 0.967 -8.582 1.00 0.00 H new ATOM 0 HG11 VAL A 34 10.706 0.115 -9.275 1.00 0.00 H new ATOM 0 HG12 VAL A 34 10.212 -0.536 -7.694 1.00 0.00 H new ATOM 0 HG13 VAL A 34 10.096 -1.552 -9.150 1.00 0.00 H new ATOM 0 HG21 VAL A 34 9.007 0.685 -10.975 1.00 0.00 H new ATOM 0 HG22 VAL A 34 8.325 -0.958 -10.921 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.277 0.451 -10.632 1.00 0.00 H new ATOM 485 N SER A 35 7.659 0.214 -6.157 1.00 0.00 N ATOM 486 CA SER A 35 7.905 0.353 -4.726 1.00 0.00 C ATOM 487 C SER A 35 7.200 -0.752 -3.944 1.00 0.00 C ATOM 488 O SER A 35 7.831 -1.496 -3.193 1.00 0.00 O ATOM 489 CB SER A 35 7.432 1.722 -4.236 1.00 0.00 C ATOM 490 OG SER A 35 8.228 2.761 -4.778 1.00 0.00 O ATOM 0 H SER A 35 7.331 1.065 -6.613 1.00 0.00 H new ATOM 0 HA SER A 35 8.978 0.266 -4.557 1.00 0.00 H new ATOM 0 HB2 SER A 35 6.390 1.873 -4.519 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.475 1.757 -3.147 1.00 0.00 H new ATOM 0 HG SER A 35 7.904 3.626 -4.451 1.00 0.00 H new ATOM 496 N ASP A 36 5.888 -0.852 -4.127 1.00 0.00 N ATOM 497 CA ASP A 36 5.096 -1.865 -3.440 1.00 0.00 C ATOM 498 C ASP A 36 5.349 -3.247 -4.034 1.00 0.00 C ATOM 499 O ASP A 36 5.371 -4.247 -3.316 1.00 0.00 O ATOM 500 CB ASP A 36 3.607 -1.524 -3.527 1.00 0.00 C ATOM 501 CG ASP A 36 3.228 -0.354 -2.641 1.00 0.00 C ATOM 502 OD1 ASP A 36 3.864 -0.185 -1.579 1.00 0.00 O ATOM 503 OD2 ASP A 36 2.296 0.391 -3.008 1.00 0.00 O ATOM 0 H ASP A 36 5.351 -0.244 -4.745 1.00 0.00 H new ATOM 0 HA ASP A 36 5.397 -1.878 -2.393 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.350 -1.291 -4.560 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.020 -2.397 -3.242 1.00 0.00 H new ATOM 508 N ASP A 37 5.539 -3.296 -5.348 1.00 0.00 N ATOM 509 CA ASP A 37 5.791 -4.555 -6.038 1.00 0.00 C ATOM 510 C ASP A 37 4.521 -5.396 -6.115 1.00 0.00 C ATOM 511 O ASP A 37 4.550 -6.604 -5.879 1.00 0.00 O ATOM 512 CB ASP A 37 6.895 -5.339 -5.327 1.00 0.00 C ATOM 513 CG ASP A 37 8.043 -4.453 -4.887 1.00 0.00 C ATOM 514 OD1 ASP A 37 7.938 -3.838 -3.805 1.00 0.00 O ATOM 515 OD2 ASP A 37 9.048 -4.374 -5.625 1.00 0.00 O ATOM 0 H ASP A 37 5.523 -2.478 -5.957 1.00 0.00 H new ATOM 0 HA ASP A 37 6.115 -4.326 -7.053 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.475 -5.844 -4.457 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.273 -6.114 -5.994 1.00 0.00 H new ATOM 520 N GLN A 38 3.407 -4.749 -6.445 1.00 0.00 N ATOM 521 CA GLN A 38 2.127 -5.438 -6.551 1.00 0.00 C ATOM 522 C GLN A 38 1.315 -4.901 -7.724 1.00 0.00 C ATOM 523 O GLN A 38 1.270 -3.693 -7.961 1.00 0.00 O ATOM 524 CB GLN A 38 1.332 -5.285 -5.253 1.00 0.00 C ATOM 525 CG GLN A 38 0.353 -6.419 -5.001 1.00 0.00 C ATOM 526 CD GLN A 38 0.998 -7.786 -5.126 1.00 0.00 C ATOM 527 OE1 GLN A 38 2.070 -8.032 -4.573 1.00 0.00 O ATOM 528 NE2 GLN A 38 0.346 -8.684 -5.855 1.00 0.00 N ATOM 0 H GLN A 38 3.366 -3.749 -6.643 1.00 0.00 H new ATOM 0 HA GLN A 38 2.326 -6.496 -6.724 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.028 -5.224 -4.416 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.784 -4.343 -5.281 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.072 -6.312 -4.003 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -0.473 -6.345 -5.709 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -0.540 -8.437 -6.296 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.731 -9.621 -5.974 1.00 0.00 H new ATOM 537 N LEU A 39 0.674 -5.805 -8.457 1.00 0.00 N ATOM 538 CA LEU A 39 -0.137 -5.422 -9.608 1.00 0.00 C ATOM 539 C LEU A 39 -1.228 -4.437 -9.201 1.00 0.00 C ATOM 540 O LEU A 39 -1.925 -4.643 -8.207 1.00 0.00 O ATOM 541 CB LEU A 39 -0.766 -6.661 -10.248 1.00 0.00 C ATOM 542 CG LEU A 39 0.194 -7.597 -10.983 1.00 0.00 C ATOM 543 CD1 LEU A 39 -0.409 -8.987 -11.111 1.00 0.00 C ATOM 544 CD2 LEU A 39 0.540 -7.035 -12.355 1.00 0.00 C ATOM 0 H LEU A 39 0.700 -6.808 -8.275 1.00 0.00 H new ATOM 0 HA LEU A 39 0.514 -4.936 -10.335 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.272 -7.231 -9.469 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.532 -6.333 -10.951 1.00 0.00 H new ATOM 0 HG LEU A 39 1.113 -7.674 -10.401 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.288 -9.639 -11.637 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.606 -9.391 -10.118 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -1.343 -8.928 -11.670 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.224 -7.714 -12.864 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.371 -6.928 -12.944 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.015 -6.060 -12.240 1.00 0.00 H new ATOM 556 N ILE A 40 -1.371 -3.367 -9.977 1.00 0.00 N ATOM 557 CA ILE A 40 -2.380 -2.352 -9.699 1.00 0.00 C ATOM 558 C ILE A 40 -3.158 -1.991 -10.959 1.00 0.00 C ATOM 559 O ILE A 40 -2.894 -2.522 -12.039 1.00 0.00 O ATOM 560 CB ILE A 40 -1.747 -1.075 -9.116 1.00 0.00 C ATOM 561 CG1 ILE A 40 -0.773 -0.457 -10.122 1.00 0.00 C ATOM 562 CG2 ILE A 40 -1.038 -1.385 -7.807 1.00 0.00 C ATOM 563 CD1 ILE A 40 -0.604 1.037 -9.960 1.00 0.00 C ATOM 0 H ILE A 40 -0.801 -3.181 -10.802 1.00 0.00 H new ATOM 0 HA ILE A 40 -3.062 -2.778 -8.964 1.00 0.00 H new ATOM 0 HB ILE A 40 -2.539 -0.354 -8.915 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.199 -0.938 -10.016 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -1.125 -0.667 -11.132 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -0.596 -0.472 -7.408 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -1.756 -1.784 -7.090 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.254 -2.121 -7.983 1.00 0.00 H new ATOM 0 HD11 ILE A 40 0.100 1.407 -10.706 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.567 1.529 -10.095 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.223 1.254 -8.962 1.00 0.00 H new ATOM 575 N CYS A 41 -4.118 -1.083 -10.816 1.00 0.00 N ATOM 576 CA CYS A 41 -4.935 -0.649 -11.942 1.00 0.00 C ATOM 577 C CYS A 41 -4.856 0.865 -12.119 1.00 0.00 C ATOM 578 O CYS A 41 -4.098 1.542 -11.426 1.00 0.00 O ATOM 579 CB CYS A 41 -6.390 -1.074 -11.738 1.00 0.00 C ATOM 580 SG CYS A 41 -7.305 -0.046 -10.544 1.00 0.00 S ATOM 0 H CYS A 41 -4.349 -0.633 -9.930 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.548 -1.124 -12.844 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.905 -1.042 -12.698 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.411 -2.110 -11.400 1.00 0.00 H new ATOM 0 HG CYS A 41 -6.572 0.150 -9.488 1.00 0.00 H new ATOM 585 N ALA A 42 -5.645 1.387 -13.052 1.00 0.00 N ATOM 586 CA ALA A 42 -5.667 2.820 -13.319 1.00 0.00 C ATOM 587 C ALA A 42 -6.119 3.601 -12.090 1.00 0.00 C ATOM 588 O ALA A 42 -5.434 4.520 -11.639 1.00 0.00 O ATOM 589 CB ALA A 42 -6.575 3.123 -14.502 1.00 0.00 C ATOM 0 H ALA A 42 -6.277 0.839 -13.636 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.652 3.134 -13.564 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.582 4.197 -14.690 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -6.207 2.602 -15.386 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.588 2.787 -14.279 1.00 0.00 H new ATOM 595 N LEU A 43 -7.276 3.231 -11.552 1.00 0.00 N ATOM 596 CA LEU A 43 -7.820 3.898 -10.374 1.00 0.00 C ATOM 597 C LEU A 43 -6.752 4.059 -9.298 1.00 0.00 C ATOM 598 O LEU A 43 -6.750 5.039 -8.552 1.00 0.00 O ATOM 599 CB LEU A 43 -9.006 3.106 -9.818 1.00 0.00 C ATOM 600 CG LEU A 43 -10.362 3.383 -10.469 1.00 0.00 C ATOM 601 CD1 LEU A 43 -11.369 2.313 -10.078 1.00 0.00 C ATOM 602 CD2 LEU A 43 -10.868 4.764 -10.080 1.00 0.00 C ATOM 0 H LEU A 43 -7.855 2.473 -11.913 1.00 0.00 H new ATOM 0 HA LEU A 43 -8.161 4.889 -10.672 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -8.787 2.043 -9.919 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -9.088 3.314 -8.751 1.00 0.00 H new ATOM 0 HG LEU A 43 -10.237 3.357 -11.551 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -12.328 2.526 -10.550 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -11.011 1.338 -10.408 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -11.491 2.307 -8.995 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -11.834 4.944 -10.552 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -10.978 4.820 -8.997 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -10.156 5.519 -10.412 1.00 0.00 H new ATOM 614 N CYS A 44 -5.844 3.092 -9.223 1.00 0.00 N ATOM 615 CA CYS A 44 -4.769 3.127 -8.239 1.00 0.00 C ATOM 616 C CYS A 44 -3.802 4.271 -8.530 1.00 0.00 C ATOM 617 O CYS A 44 -3.225 4.859 -7.615 1.00 0.00 O ATOM 618 CB CYS A 44 -4.013 1.796 -8.232 1.00 0.00 C ATOM 619 SG CYS A 44 -4.913 0.434 -7.423 1.00 0.00 S ATOM 0 H CYS A 44 -5.831 2.274 -9.832 1.00 0.00 H new ATOM 0 HA CYS A 44 -5.214 3.291 -7.257 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -3.792 1.511 -9.260 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -3.057 1.936 -7.727 1.00 0.00 H new ATOM 0 HG CYS A 44 -4.195 -0.649 -7.469 1.00 0.00 H new ATOM 624 N LYS A 45 -3.631 4.583 -9.810 1.00 0.00 N ATOM 625 CA LYS A 45 -2.737 5.658 -10.223 1.00 0.00 C ATOM 626 C LYS A 45 -3.516 6.942 -10.490 1.00 0.00 C ATOM 627 O LYS A 45 -2.976 7.906 -11.035 1.00 0.00 O ATOM 628 CB LYS A 45 -1.961 5.249 -11.478 1.00 0.00 C ATOM 629 CG LYS A 45 -0.605 4.633 -11.180 1.00 0.00 C ATOM 630 CD LYS A 45 0.349 5.649 -10.574 1.00 0.00 C ATOM 631 CE LYS A 45 0.654 6.777 -11.548 1.00 0.00 C ATOM 632 NZ LYS A 45 1.313 6.277 -12.787 1.00 0.00 N ATOM 0 H LYS A 45 -4.100 4.106 -10.580 1.00 0.00 H new ATOM 0 HA LYS A 45 -2.033 5.844 -9.412 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.557 4.536 -12.048 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -1.822 6.126 -12.111 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -0.728 3.794 -10.495 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -0.176 4.233 -12.099 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -0.086 6.061 -9.664 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.277 5.153 -10.288 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -0.271 7.290 -11.810 1.00 0.00 H new ATOM 0 HE3 LYS A 45 1.299 7.510 -11.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.231 6.993 -13.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.318 6.090 -12.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.851 5.398 -13.096 1.00 0.00 H new ATOM 646 N LEU A 46 -4.786 6.949 -10.102 1.00 0.00 N ATOM 647 CA LEU A 46 -5.640 8.115 -10.298 1.00 0.00 C ATOM 648 C LEU A 46 -5.988 8.766 -8.963 1.00 0.00 C ATOM 649 O LEU A 46 -5.712 9.945 -8.744 1.00 0.00 O ATOM 650 CB LEU A 46 -6.920 7.718 -11.034 1.00 0.00 C ATOM 651 CG LEU A 46 -6.872 7.806 -12.560 1.00 0.00 C ATOM 652 CD1 LEU A 46 -5.627 7.117 -13.096 1.00 0.00 C ATOM 653 CD2 LEU A 46 -8.126 7.195 -13.169 1.00 0.00 C ATOM 0 H LEU A 46 -5.248 6.160 -9.650 1.00 0.00 H new ATOM 0 HA LEU A 46 -5.091 8.838 -10.902 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -7.172 6.694 -10.757 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -7.731 8.353 -10.679 1.00 0.00 H new ATOM 0 HG LEU A 46 -6.830 8.858 -12.843 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -5.610 7.190 -14.183 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -4.739 7.599 -12.686 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -5.637 6.067 -12.803 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -8.075 7.266 -14.255 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.199 6.147 -12.877 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -9.004 7.733 -12.811 1.00 0.00 H new ATOM 665 N VAL A 47 -6.595 7.988 -8.072 1.00 0.00 N ATOM 666 CA VAL A 47 -6.978 8.486 -6.757 1.00 0.00 C ATOM 667 C VAL A 47 -6.571 7.510 -5.659 1.00 0.00 C ATOM 668 O VAL A 47 -6.784 7.767 -4.475 1.00 0.00 O ATOM 669 CB VAL A 47 -8.495 8.735 -6.671 1.00 0.00 C ATOM 670 CG1 VAL A 47 -8.905 9.867 -7.601 1.00 0.00 C ATOM 671 CG2 VAL A 47 -9.263 7.462 -6.997 1.00 0.00 C ATOM 0 H VAL A 47 -6.832 7.010 -8.238 1.00 0.00 H new ATOM 0 HA VAL A 47 -6.454 9.430 -6.612 1.00 0.00 H new ATOM 0 HB VAL A 47 -8.740 9.029 -5.650 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -9.980 10.028 -7.526 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -8.381 10.779 -7.317 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -8.648 9.606 -8.628 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -10.334 7.656 -6.931 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -9.015 7.136 -8.007 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -8.992 6.681 -6.286 1.00 0.00 H new ATOM 681 N GLY A 48 -5.983 6.387 -6.061 1.00 0.00 N ATOM 682 CA GLY A 48 -5.555 5.388 -5.099 1.00 0.00 C ATOM 683 C GLY A 48 -4.339 5.829 -4.309 1.00 0.00 C ATOM 684 O GLY A 48 -3.939 6.992 -4.368 1.00 0.00 O ATOM 0 H GLY A 48 -5.796 6.151 -7.036 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -6.374 5.175 -4.412 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -5.328 4.459 -5.621 1.00 0.00 H new ATOM 688 N ARG A 49 -3.749 4.898 -3.565 1.00 0.00 N ATOM 689 CA ARG A 49 -2.573 5.197 -2.757 1.00 0.00 C ATOM 690 C ARG A 49 -1.304 5.141 -3.602 1.00 0.00 C ATOM 691 O ARG A 49 -0.326 5.834 -3.320 1.00 0.00 O ATOM 692 CB ARG A 49 -2.466 4.214 -1.590 1.00 0.00 C ATOM 693 CG ARG A 49 -1.099 4.204 -0.926 1.00 0.00 C ATOM 694 CD ARG A 49 -0.991 5.282 0.141 1.00 0.00 C ATOM 695 NE ARG A 49 -1.505 6.567 -0.326 1.00 0.00 N ATOM 696 CZ ARG A 49 -2.748 6.983 -0.113 1.00 0.00 C ATOM 697 NH1 ARG A 49 -3.600 6.220 0.557 1.00 0.00 N ATOM 698 NH2 ARG A 49 -3.141 8.166 -0.569 1.00 0.00 N ATOM 0 H ARG A 49 -4.067 3.931 -3.505 1.00 0.00 H new ATOM 0 HA ARG A 49 -2.682 6.207 -2.363 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -3.221 4.464 -0.845 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.693 3.210 -1.949 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -0.918 3.227 -0.478 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -0.326 4.357 -1.679 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -1.543 4.971 1.028 1.00 0.00 H new ATOM 0 HD3 ARG A 49 0.052 5.395 0.438 1.00 0.00 H new ATOM 0 HE ARG A 49 -0.874 7.179 -0.844 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -3.301 5.311 0.910 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -4.554 6.542 0.719 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -2.488 8.757 -1.084 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -4.096 8.484 -0.405 1.00 0.00 H new ATOM 712 N HIS A 50 -1.327 4.310 -4.640 1.00 0.00 N ATOM 713 CA HIS A 50 -0.178 4.163 -5.526 1.00 0.00 C ATOM 714 C HIS A 50 -0.119 5.308 -6.534 1.00 0.00 C ATOM 715 O HIS A 50 0.061 5.085 -7.731 1.00 0.00 O ATOM 716 CB HIS A 50 -0.243 2.824 -6.262 1.00 0.00 C ATOM 717 CG HIS A 50 -0.556 1.664 -5.368 1.00 0.00 C ATOM 718 ND1 HIS A 50 0.403 1.000 -4.632 1.00 0.00 N ATOM 719 CD2 HIS A 50 -1.731 1.052 -5.091 1.00 0.00 C ATOM 720 CE1 HIS A 50 -0.168 0.028 -3.943 1.00 0.00 C ATOM 721 NE2 HIS A 50 -1.463 0.038 -4.204 1.00 0.00 N ATOM 0 H HIS A 50 -2.128 3.729 -4.888 1.00 0.00 H new ATOM 0 HA HIS A 50 0.725 4.191 -4.917 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.000 2.885 -7.043 1.00 0.00 H new ATOM 0 HB3 HIS A 50 0.711 2.644 -6.757 1.00 0.00 H new ATOM 0 HD1 HIS A 50 1.398 1.224 -4.621 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.699 1.312 -5.493 1.00 0.00 H new ATOM 0 HE1 HIS A 50 0.338 -0.658 -3.279 1.00 0.00 H new ATOM 729 N ARG A 51 -0.272 6.532 -6.040 1.00 0.00 N ATOM 730 CA ARG A 51 -0.238 7.711 -6.897 1.00 0.00 C ATOM 731 C ARG A 51 1.199 8.157 -7.151 1.00 0.00 C ATOM 732 O ARG A 51 1.631 8.269 -8.298 1.00 0.00 O ATOM 733 CB ARG A 51 -1.034 8.853 -6.262 1.00 0.00 C ATOM 734 CG ARG A 51 -2.499 8.873 -6.666 1.00 0.00 C ATOM 735 CD ARG A 51 -3.137 10.223 -6.380 1.00 0.00 C ATOM 736 NE ARG A 51 -2.481 11.304 -7.109 1.00 0.00 N ATOM 737 CZ ARG A 51 -1.461 12.004 -6.625 1.00 0.00 C ATOM 738 NH1 ARG A 51 -0.984 11.738 -5.417 1.00 0.00 N ATOM 739 NH2 ARG A 51 -0.917 12.974 -7.350 1.00 0.00 N ATOM 0 H ARG A 51 -0.421 6.733 -5.051 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.693 7.448 -7.852 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -0.966 8.772 -5.177 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -0.576 9.802 -6.540 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -2.588 8.645 -7.728 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -3.037 8.093 -6.127 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -4.192 10.190 -6.652 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -3.090 10.427 -5.310 1.00 0.00 H new ATOM 0 HE ARG A 51 -2.825 11.535 -8.041 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -1.400 10.994 -4.857 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -0.201 12.277 -5.048 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -1.282 13.182 -8.279 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -0.134 13.511 -6.978 1.00 0.00 H new ATOM 753 N ASP A 52 1.933 8.412 -6.073 1.00 0.00 N ATOM 754 CA ASP A 52 3.321 8.846 -6.179 1.00 0.00 C ATOM 755 C ASP A 52 4.216 7.697 -6.632 1.00 0.00 C ATOM 756 O ASP A 52 5.085 7.873 -7.487 1.00 0.00 O ATOM 757 CB ASP A 52 3.810 9.392 -4.836 1.00 0.00 C ATOM 758 CG ASP A 52 4.954 10.375 -4.993 1.00 0.00 C ATOM 759 OD1 ASP A 52 4.690 11.539 -5.361 1.00 0.00 O ATOM 760 OD2 ASP A 52 6.112 9.980 -4.747 1.00 0.00 O ATOM 0 H ASP A 52 1.590 8.326 -5.116 1.00 0.00 H new ATOM 0 HA ASP A 52 3.373 9.639 -6.925 1.00 0.00 H new ATOM 0 HB2 ASP A 52 2.982 9.881 -4.323 1.00 0.00 H new ATOM 0 HB3 ASP A 52 4.131 8.563 -4.205 1.00 0.00 H new ATOM 765 N HIS A 53 4.000 6.521 -6.052 1.00 0.00 N ATOM 766 CA HIS A 53 4.788 5.343 -6.396 1.00 0.00 C ATOM 767 C HIS A 53 5.021 5.265 -7.902 1.00 0.00 C ATOM 768 O HIS A 53 4.168 5.667 -8.692 1.00 0.00 O ATOM 769 CB HIS A 53 4.086 4.074 -5.911 1.00 0.00 C ATOM 770 CG HIS A 53 3.609 4.157 -4.494 1.00 0.00 C ATOM 771 ND1 HIS A 53 2.870 3.163 -3.889 1.00 0.00 N ATOM 772 CD2 HIS A 53 3.770 5.125 -3.561 1.00 0.00 C ATOM 773 CE1 HIS A 53 2.596 3.516 -2.645 1.00 0.00 C ATOM 774 NE2 HIS A 53 3.132 4.702 -2.421 1.00 0.00 N ATOM 0 H HIS A 53 3.286 6.358 -5.342 1.00 0.00 H new ATOM 0 HA HIS A 53 5.755 5.427 -5.900 1.00 0.00 H new ATOM 0 HB2 HIS A 53 3.235 3.869 -6.561 1.00 0.00 H new ATOM 0 HB3 HIS A 53 4.770 3.231 -6.006 1.00 0.00 H new ATOM 0 HD2 HIS A 53 4.301 6.056 -3.690 1.00 0.00 H new ATOM 0 HE1 HIS A 53 2.030 2.934 -1.933 1.00 0.00 H new ATOM 0 HE2 HIS A 53 3.080 5.220 -1.544 1.00 0.00 H new ATOM 782 N GLN A 54 6.182 4.748 -8.290 1.00 0.00 N ATOM 783 CA GLN A 54 6.527 4.620 -9.701 1.00 0.00 C ATOM 784 C GLN A 54 6.049 3.284 -10.260 1.00 0.00 C ATOM 785 O GLN A 54 6.633 2.237 -9.979 1.00 0.00 O ATOM 786 CB GLN A 54 8.039 4.755 -9.892 1.00 0.00 C ATOM 787 CG GLN A 54 8.486 4.596 -11.337 1.00 0.00 C ATOM 788 CD GLN A 54 9.911 5.062 -11.561 1.00 0.00 C ATOM 789 OE1 GLN A 54 10.166 6.254 -11.736 1.00 0.00 O ATOM 790 NE2 GLN A 54 10.849 4.123 -11.557 1.00 0.00 N ATOM 0 H GLN A 54 6.899 4.411 -7.648 1.00 0.00 H new ATOM 0 HA GLN A 54 6.026 5.420 -10.246 1.00 0.00 H new ATOM 0 HB2 GLN A 54 8.357 5.732 -9.527 1.00 0.00 H new ATOM 0 HB3 GLN A 54 8.543 4.007 -9.280 1.00 0.00 H new ATOM 0 HG2 GLN A 54 8.400 3.549 -11.627 1.00 0.00 H new ATOM 0 HG3 GLN A 54 7.817 5.162 -11.985 1.00 0.00 H new ATOM 0 HE21 GLN A 54 10.593 3.147 -11.408 1.00 0.00 H new ATOM 0 HE22 GLN A 54 11.826 4.377 -11.703 1.00 0.00 H new ATOM 799 N VAL A 55 4.983 3.327 -11.052 1.00 0.00 N ATOM 800 CA VAL A 55 4.426 2.120 -11.651 1.00 0.00 C ATOM 801 C VAL A 55 4.940 1.925 -13.073 1.00 0.00 C ATOM 802 O VAL A 55 5.443 2.860 -13.696 1.00 0.00 O ATOM 803 CB VAL A 55 2.887 2.163 -11.674 1.00 0.00 C ATOM 804 CG1 VAL A 55 2.338 2.378 -10.272 1.00 0.00 C ATOM 805 CG2 VAL A 55 2.399 3.250 -12.619 1.00 0.00 C ATOM 0 H VAL A 55 4.487 4.185 -11.294 1.00 0.00 H new ATOM 0 HA VAL A 55 4.749 1.282 -11.033 1.00 0.00 H new ATOM 0 HB VAL A 55 2.519 1.204 -12.039 1.00 0.00 H new ATOM 0 HG11 VAL A 55 1.249 2.406 -10.308 1.00 0.00 H new ATOM 0 HG12 VAL A 55 2.659 1.561 -9.626 1.00 0.00 H new ATOM 0 HG13 VAL A 55 2.712 3.322 -9.876 1.00 0.00 H new ATOM 0 HG21 VAL A 55 1.309 3.266 -12.623 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.775 4.217 -12.286 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.762 3.047 -13.626 1.00 0.00 H new ATOM 815 N ALA A 56 4.808 0.704 -13.582 1.00 0.00 N ATOM 816 CA ALA A 56 5.257 0.387 -14.932 1.00 0.00 C ATOM 817 C ALA A 56 4.164 -0.329 -15.719 1.00 0.00 C ATOM 818 O ALA A 56 3.868 -1.497 -15.467 1.00 0.00 O ATOM 819 CB ALA A 56 6.518 -0.463 -14.884 1.00 0.00 C ATOM 0 H ALA A 56 4.394 -0.081 -13.080 1.00 0.00 H new ATOM 0 HA ALA A 56 5.483 1.323 -15.442 1.00 0.00 H new ATOM 0 HB1 ALA A 56 6.841 -0.692 -15.899 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.306 0.084 -14.367 1.00 0.00 H new ATOM 0 HB3 ALA A 56 6.311 -1.391 -14.351 1.00 0.00 H new ATOM 825 N SER A 57 3.568 0.379 -16.673 1.00 0.00 N ATOM 826 CA SER A 57 2.504 -0.188 -17.494 1.00 0.00 C ATOM 827 C SER A 57 2.843 -1.615 -17.912 1.00 0.00 C ATOM 828 O SER A 57 3.991 -1.924 -18.237 1.00 0.00 O ATOM 829 CB SER A 57 2.272 0.677 -18.734 1.00 0.00 C ATOM 830 OG SER A 57 3.458 0.797 -19.501 1.00 0.00 O ATOM 0 H SER A 57 3.804 1.346 -16.897 1.00 0.00 H new ATOM 0 HA SER A 57 1.591 -0.209 -16.899 1.00 0.00 H new ATOM 0 HB2 SER A 57 1.483 0.238 -19.345 1.00 0.00 H new ATOM 0 HB3 SER A 57 1.929 1.666 -18.432 1.00 0.00 H new ATOM 0 HG SER A 57 3.283 1.353 -20.289 1.00 0.00 H new