USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=12 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 -141:sc= 0.557 USER MOD Set 1.2: A 50 HIS : no HD1:sc= -3.18! C(o=-3.4!,f=-5.5!) USER MOD Set 1.3: A 53 HIS : no HE2:sc= -0.808 K(o=-3.4,f=-8.3!) USER MOD Set 2.1: A 21 CYS SG : rot 154:sc= -0.0928 USER MOD Set 2.2: A 24 HIS : no HE2:sc= -0.247 K(o=0.13,f=-1.7) USER MOD Set 2.3: A 41 CYS SG : rot -50:sc= 0.0779 USER MOD Set 2.4: A 44 CYS SG : rot 180:sc= 0.39 USER MOD Single : A 20 THR OG1 : rot -20:sc= 0.504 USER MOD Single : A 26 ASN : amide:sc= -0.0744 X(o=-0.074,f=-0.074) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -1.8 K(o=-1.8,f=-2.6!) USER MOD Single : A 31 MET CE :methyl 174:sc= -4.1! (180deg=-4.25!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -170:sc= 0.559 USER MOD Single : A 38 GLN : amide:sc= -0.178 X(o=-0.18,f=-0.54) USER MOD Single : A 45 LYS NZ :NH3+ -167:sc= 0.6 (180deg=0.502) USER MOD Single : A 54 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 253 N THR A 20 -9.355 -9.397 -10.562 1.00 0.00 N ATOM 254 CA THR A 20 -9.392 -7.941 -10.604 1.00 0.00 C ATOM 255 C THR A 20 -8.410 -7.337 -9.606 1.00 0.00 C ATOM 256 O THR A 20 -7.675 -8.056 -8.929 1.00 0.00 O ATOM 257 CB THR A 20 -10.805 -7.406 -10.304 1.00 0.00 C ATOM 258 OG1 THR A 20 -11.494 -8.307 -9.429 1.00 0.00 O ATOM 259 CG2 THR A 20 -11.601 -7.231 -11.588 1.00 0.00 C ATOM 0 HA THR A 20 -9.107 -7.647 -11.614 1.00 0.00 H new ATOM 0 HB THR A 20 -10.707 -6.434 -9.821 1.00 0.00 H new ATOM 0 HG1 THR A 20 -11.070 -9.190 -9.468 1.00 0.00 H new ATOM 0 HG21 THR A 20 -12.595 -6.852 -11.351 1.00 0.00 H new ATOM 0 HG22 THR A 20 -11.089 -6.523 -12.240 1.00 0.00 H new ATOM 0 HG23 THR A 20 -11.690 -8.192 -12.095 1.00 0.00 H new ATOM 267 N CYS A 21 -8.403 -6.011 -9.520 1.00 0.00 N ATOM 268 CA CYS A 21 -7.512 -5.308 -8.604 1.00 0.00 C ATOM 269 C CYS A 21 -7.974 -5.476 -7.160 1.00 0.00 C ATOM 270 O CYS A 21 -9.157 -5.692 -6.895 1.00 0.00 O ATOM 271 CB CYS A 21 -7.448 -3.822 -8.962 1.00 0.00 C ATOM 272 SG CYS A 21 -6.814 -2.762 -7.622 1.00 0.00 S ATOM 0 H CYS A 21 -9.005 -5.401 -10.074 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.516 -5.741 -8.701 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.814 -3.698 -9.840 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.446 -3.482 -9.238 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.283 -1.690 -8.131 1.00 0.00 H new ATOM 277 N LEU A 22 -7.032 -5.375 -6.228 1.00 0.00 N ATOM 278 CA LEU A 22 -7.341 -5.515 -4.809 1.00 0.00 C ATOM 279 C LEU A 22 -8.381 -4.488 -4.375 1.00 0.00 C ATOM 280 O LEU A 22 -9.521 -4.836 -4.067 1.00 0.00 O ATOM 281 CB LEU A 22 -6.070 -5.356 -3.972 1.00 0.00 C ATOM 282 CG LEU A 22 -4.924 -6.313 -4.304 1.00 0.00 C ATOM 283 CD1 LEU A 22 -3.651 -5.889 -3.588 1.00 0.00 C ATOM 284 CD2 LEU A 22 -5.297 -7.741 -3.934 1.00 0.00 C ATOM 0 H LEU A 22 -6.048 -5.197 -6.430 1.00 0.00 H new ATOM 0 HA LEU A 22 -7.752 -6.512 -4.648 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.708 -4.334 -4.087 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.332 -5.485 -2.922 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.742 -6.274 -5.378 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.846 -6.581 -3.836 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.374 -4.883 -3.903 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.819 -5.899 -2.511 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.470 -8.408 -4.177 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.506 -7.797 -2.866 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.183 -8.042 -4.494 1.00 0.00 H new ATOM 296 N ASP A 23 -7.981 -3.221 -4.354 1.00 0.00 N ATOM 297 CA ASP A 23 -8.880 -2.142 -3.961 1.00 0.00 C ATOM 298 C ASP A 23 -10.121 -2.118 -4.847 1.00 0.00 C ATOM 299 O ASP A 23 -11.246 -2.015 -4.356 1.00 0.00 O ATOM 300 CB ASP A 23 -8.158 -0.796 -4.036 1.00 0.00 C ATOM 301 CG ASP A 23 -7.137 -0.623 -2.928 1.00 0.00 C ATOM 302 OD1 ASP A 23 -6.337 -1.556 -2.709 1.00 0.00 O ATOM 303 OD2 ASP A 23 -7.139 0.444 -2.280 1.00 0.00 O ATOM 0 H ASP A 23 -7.040 -2.916 -4.604 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.194 -2.320 -2.933 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.660 -0.708 -5.002 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.890 0.009 -3.980 1.00 0.00 H new ATOM 308 N HIS A 24 -9.909 -2.213 -6.156 1.00 0.00 N ATOM 309 CA HIS A 24 -11.011 -2.201 -7.112 1.00 0.00 C ATOM 310 C HIS A 24 -11.227 -3.589 -7.709 1.00 0.00 C ATOM 311 O HIS A 24 -10.479 -4.020 -8.584 1.00 0.00 O ATOM 312 CB HIS A 24 -10.737 -1.191 -8.226 1.00 0.00 C ATOM 313 CG HIS A 24 -10.198 0.116 -7.731 1.00 0.00 C ATOM 314 ND1 HIS A 24 -8.854 0.344 -7.520 1.00 0.00 N ATOM 315 CD2 HIS A 24 -10.829 1.268 -7.406 1.00 0.00 C ATOM 316 CE1 HIS A 24 -8.683 1.579 -7.085 1.00 0.00 C ATOM 317 NE2 HIS A 24 -9.866 2.162 -7.007 1.00 0.00 N ATOM 0 H HIS A 24 -8.985 -2.299 -6.579 1.00 0.00 H new ATOM 0 HA HIS A 24 -11.917 -1.908 -6.581 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.027 -1.624 -8.931 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -11.661 -1.009 -8.775 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -8.109 -0.335 -7.676 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.892 1.450 -7.452 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.736 2.035 -6.835 1.00 0.00 H new ATOM 325 N GLU A 25 -12.255 -4.281 -7.227 1.00 0.00 N ATOM 326 CA GLU A 25 -12.567 -5.620 -7.713 1.00 0.00 C ATOM 327 C GLU A 25 -13.397 -5.556 -8.992 1.00 0.00 C ATOM 328 O GLU A 25 -14.276 -6.387 -9.216 1.00 0.00 O ATOM 329 CB GLU A 25 -13.320 -6.413 -6.642 1.00 0.00 C ATOM 330 CG GLU A 25 -14.781 -6.019 -6.509 1.00 0.00 C ATOM 331 CD GLU A 25 -15.309 -6.205 -5.100 1.00 0.00 C ATOM 332 OE1 GLU A 25 -15.118 -5.292 -4.270 1.00 0.00 O ATOM 333 OE2 GLU A 25 -15.913 -7.264 -4.827 1.00 0.00 O ATOM 0 H GLU A 25 -12.885 -3.937 -6.502 1.00 0.00 H new ATOM 0 HA GLU A 25 -11.627 -6.125 -7.936 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -13.259 -7.475 -6.878 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -12.825 -6.271 -5.681 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -14.901 -4.976 -6.803 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -15.379 -6.615 -7.199 1.00 0.00 H new ATOM 340 N ASN A 26 -13.112 -4.561 -9.825 1.00 0.00 N ATOM 341 CA ASN A 26 -13.833 -4.386 -11.081 1.00 0.00 C ATOM 342 C ASN A 26 -12.865 -4.137 -12.234 1.00 0.00 C ATOM 343 O ASN A 26 -13.024 -4.691 -13.321 1.00 0.00 O ATOM 344 CB ASN A 26 -14.820 -3.222 -10.969 1.00 0.00 C ATOM 345 CG ASN A 26 -15.554 -3.212 -9.642 1.00 0.00 C ATOM 346 OD1 ASN A 26 -15.244 -2.418 -8.754 1.00 0.00 O ATOM 347 ND2 ASN A 26 -16.533 -4.098 -9.501 1.00 0.00 N ATOM 0 H ASN A 26 -12.387 -3.864 -9.654 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.385 -5.304 -11.285 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -14.283 -2.281 -11.091 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -15.544 -3.284 -11.781 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -17.062 -4.139 -8.630 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -16.756 -4.737 -10.264 1.00 0.00 H new ATOM 354 N GLU A 27 -11.862 -3.300 -11.987 1.00 0.00 N ATOM 355 CA GLU A 27 -10.869 -2.978 -13.005 1.00 0.00 C ATOM 356 C GLU A 27 -9.677 -3.927 -12.921 1.00 0.00 C ATOM 357 O GLU A 27 -9.206 -4.256 -11.833 1.00 0.00 O ATOM 358 CB GLU A 27 -10.396 -1.531 -12.848 1.00 0.00 C ATOM 359 CG GLU A 27 -11.511 -0.508 -12.982 1.00 0.00 C ATOM 360 CD GLU A 27 -12.010 -0.372 -14.408 1.00 0.00 C ATOM 361 OE1 GLU A 27 -11.193 -0.525 -15.340 1.00 0.00 O ATOM 362 OE2 GLU A 27 -13.218 -0.113 -14.591 1.00 0.00 O ATOM 0 H GLU A 27 -11.716 -2.833 -11.092 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.336 -3.095 -13.983 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.924 -1.416 -11.872 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.632 -1.324 -13.598 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -12.341 -0.794 -12.336 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.154 0.461 -12.632 1.00 0.00 H new ATOM 369 N LYS A 28 -9.194 -4.364 -14.079 1.00 0.00 N ATOM 370 CA LYS A 28 -8.056 -5.274 -14.140 1.00 0.00 C ATOM 371 C LYS A 28 -6.742 -4.514 -13.989 1.00 0.00 C ATOM 372 O LYS A 28 -6.562 -3.446 -14.573 1.00 0.00 O ATOM 373 CB LYS A 28 -8.064 -6.045 -15.461 1.00 0.00 C ATOM 374 CG LYS A 28 -8.991 -7.249 -15.459 1.00 0.00 C ATOM 375 CD LYS A 28 -8.273 -8.504 -14.991 1.00 0.00 C ATOM 376 CE LYS A 28 -9.248 -9.647 -14.754 1.00 0.00 C ATOM 377 NZ LYS A 28 -8.610 -10.975 -14.973 1.00 0.00 N ATOM 0 H LYS A 28 -9.573 -4.102 -14.989 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.143 -5.980 -13.314 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.361 -5.370 -16.264 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.050 -6.378 -15.683 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.843 -7.052 -14.809 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.386 -7.407 -16.463 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.535 -8.802 -15.736 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -7.729 -8.292 -14.071 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.631 -9.592 -13.735 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.102 -9.540 -15.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.307 -11.728 -14.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.267 -11.038 -15.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.810 -11.088 -14.318 1.00 0.00 H new ATOM 391 N VAL A 29 -5.827 -5.073 -13.204 1.00 0.00 N ATOM 392 CA VAL A 29 -4.529 -4.449 -12.979 1.00 0.00 C ATOM 393 C VAL A 29 -3.717 -4.391 -14.268 1.00 0.00 C ATOM 394 O VAL A 29 -3.335 -5.422 -14.820 1.00 0.00 O ATOM 395 CB VAL A 29 -3.720 -5.206 -11.909 1.00 0.00 C ATOM 396 CG1 VAL A 29 -4.201 -4.835 -10.515 1.00 0.00 C ATOM 397 CG2 VAL A 29 -3.815 -6.707 -12.133 1.00 0.00 C ATOM 0 H VAL A 29 -5.961 -5.957 -12.713 1.00 0.00 H new ATOM 0 HA VAL A 29 -4.722 -3.435 -12.628 1.00 0.00 H new ATOM 0 HB VAL A 29 -2.673 -4.915 -11.996 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.618 -5.379 -9.772 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -4.076 -3.763 -10.360 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.254 -5.096 -10.412 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.238 -7.226 -11.368 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.858 -7.018 -12.074 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.418 -6.954 -13.118 1.00 0.00 H new ATOM 407 N ASN A 30 -3.455 -3.177 -14.743 1.00 0.00 N ATOM 408 CA ASN A 30 -2.688 -2.984 -15.968 1.00 0.00 C ATOM 409 C ASN A 30 -1.387 -2.241 -15.683 1.00 0.00 C ATOM 410 O ASN A 30 -0.844 -1.562 -16.554 1.00 0.00 O ATOM 411 CB ASN A 30 -3.516 -2.211 -16.996 1.00 0.00 C ATOM 412 CG ASN A 30 -4.294 -1.070 -16.372 1.00 0.00 C ATOM 413 OD1 ASN A 30 -5.117 -1.280 -15.480 1.00 0.00 O ATOM 414 ND2 ASN A 30 -4.039 0.146 -16.839 1.00 0.00 N ATOM 0 H ASN A 30 -3.763 -2.312 -14.298 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.443 -3.966 -16.373 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.855 -1.817 -17.768 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.209 -2.894 -17.487 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -4.533 0.953 -16.458 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.349 0.274 -17.579 1.00 0.00 H new ATOM 421 N MET A 31 -0.891 -2.374 -14.457 1.00 0.00 N ATOM 422 CA MET A 31 0.347 -1.716 -14.058 1.00 0.00 C ATOM 423 C MET A 31 1.082 -2.535 -13.001 1.00 0.00 C ATOM 424 O MET A 31 0.494 -3.403 -12.355 1.00 0.00 O ATOM 425 CB MET A 31 0.055 -0.314 -13.521 1.00 0.00 C ATOM 426 CG MET A 31 0.034 0.758 -14.599 1.00 0.00 C ATOM 427 SD MET A 31 -1.602 0.982 -15.323 1.00 0.00 S ATOM 428 CE MET A 31 -2.353 2.085 -14.128 1.00 0.00 C ATOM 0 H MET A 31 -1.328 -2.932 -13.723 1.00 0.00 H new ATOM 0 HA MET A 31 0.985 -1.634 -14.938 1.00 0.00 H new ATOM 0 HB2 MET A 31 -0.908 -0.323 -13.010 1.00 0.00 H new ATOM 0 HB3 MET A 31 0.808 -0.055 -12.777 1.00 0.00 H new ATOM 0 HG2 MET A 31 0.371 1.703 -14.173 1.00 0.00 H new ATOM 0 HG3 MET A 31 0.741 0.492 -15.384 1.00 0.00 H new ATOM 0 HE1 MET A 31 -3.331 2.402 -14.490 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.469 1.566 -13.176 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.717 2.959 -13.990 1.00 0.00 H new ATOM 438 N TYR A 32 2.368 -2.253 -12.830 1.00 0.00 N ATOM 439 CA TYR A 32 3.183 -2.966 -11.853 1.00 0.00 C ATOM 440 C TYR A 32 3.889 -1.990 -10.916 1.00 0.00 C ATOM 441 O TYR A 32 4.958 -1.468 -11.235 1.00 0.00 O ATOM 442 CB TYR A 32 4.214 -3.846 -12.562 1.00 0.00 C ATOM 443 CG TYR A 32 5.372 -4.253 -11.680 1.00 0.00 C ATOM 444 CD1 TYR A 32 5.158 -4.950 -10.497 1.00 0.00 C ATOM 445 CD2 TYR A 32 6.680 -3.940 -12.028 1.00 0.00 C ATOM 446 CE1 TYR A 32 6.213 -5.324 -9.687 1.00 0.00 C ATOM 447 CE2 TYR A 32 7.742 -4.311 -11.225 1.00 0.00 C ATOM 448 CZ TYR A 32 7.503 -5.002 -10.055 1.00 0.00 C ATOM 449 OH TYR A 32 8.557 -5.372 -9.252 1.00 0.00 O ATOM 0 H TYR A 32 2.869 -1.536 -13.355 1.00 0.00 H new ATOM 0 HA TYR A 32 2.523 -3.598 -11.259 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.719 -4.743 -12.934 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.600 -3.311 -13.430 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.149 -5.204 -10.206 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.870 -3.397 -12.942 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.029 -5.865 -8.771 1.00 0.00 H new ATOM 0 HE2 TYR A 32 8.753 -4.061 -11.512 1.00 0.00 H new ATOM 0 HH TYR A 32 9.397 -5.070 -9.655 1.00 0.00 H new ATOM 459 N CYS A 33 3.284 -1.749 -9.758 1.00 0.00 N ATOM 460 CA CYS A 33 3.853 -0.837 -8.773 1.00 0.00 C ATOM 461 C CYS A 33 5.242 -1.298 -8.342 1.00 0.00 C ATOM 462 O CYS A 33 5.385 -2.070 -7.393 1.00 0.00 O ATOM 463 CB CYS A 33 2.935 -0.734 -7.553 1.00 0.00 C ATOM 464 SG CYS A 33 3.641 0.219 -6.171 1.00 0.00 S ATOM 0 H CYS A 33 2.399 -2.173 -9.479 1.00 0.00 H new ATOM 0 HA CYS A 33 3.944 0.146 -9.235 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.995 -0.272 -7.856 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.698 -1.739 -7.204 1.00 0.00 H new ATOM 0 HG CYS A 33 3.333 -0.355 -5.046 1.00 0.00 H new ATOM 469 N VAL A 34 6.263 -0.821 -9.046 1.00 0.00 N ATOM 470 CA VAL A 34 7.641 -1.183 -8.736 1.00 0.00 C ATOM 471 C VAL A 34 7.968 -0.898 -7.274 1.00 0.00 C ATOM 472 O VAL A 34 8.627 -1.696 -6.608 1.00 0.00 O ATOM 473 CB VAL A 34 8.636 -0.421 -9.631 1.00 0.00 C ATOM 474 CG1 VAL A 34 10.068 -0.728 -9.219 1.00 0.00 C ATOM 475 CG2 VAL A 34 8.408 -0.767 -11.095 1.00 0.00 C ATOM 0 H VAL A 34 6.162 -0.183 -9.835 1.00 0.00 H new ATOM 0 HA VAL A 34 7.738 -2.252 -8.926 1.00 0.00 H new ATOM 0 HB VAL A 34 8.468 0.648 -9.503 1.00 0.00 H new ATOM 0 HG11 VAL A 34 10.757 -0.181 -9.862 1.00 0.00 H new ATOM 0 HG12 VAL A 34 10.221 -0.426 -8.183 1.00 0.00 H new ATOM 0 HG13 VAL A 34 10.253 -1.798 -9.316 1.00 0.00 H new ATOM 0 HG21 VAL A 34 9.120 -0.220 -11.713 1.00 0.00 H new ATOM 0 HG22 VAL A 34 8.548 -1.838 -11.242 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.393 -0.491 -11.380 1.00 0.00 H new ATOM 485 N SER A 35 7.503 0.245 -6.781 1.00 0.00 N ATOM 486 CA SER A 35 7.749 0.637 -5.398 1.00 0.00 C ATOM 487 C SER A 35 7.542 -0.543 -4.454 1.00 0.00 C ATOM 488 O SER A 35 8.431 -0.894 -3.677 1.00 0.00 O ATOM 489 CB SER A 35 6.825 1.791 -5.001 1.00 0.00 C ATOM 490 OG SER A 35 7.157 2.975 -5.705 1.00 0.00 O ATOM 0 H SER A 35 6.954 0.916 -7.318 1.00 0.00 H new ATOM 0 HA SER A 35 8.785 0.966 -5.318 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.790 1.520 -5.207 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.900 1.969 -3.928 1.00 0.00 H new ATOM 0 HG SER A 35 6.663 3.731 -5.324 1.00 0.00 H new ATOM 496 N ASP A 36 6.363 -1.151 -4.526 1.00 0.00 N ATOM 497 CA ASP A 36 6.038 -2.293 -3.679 1.00 0.00 C ATOM 498 C ASP A 36 5.903 -3.565 -4.510 1.00 0.00 C ATOM 499 O ASP A 36 5.206 -4.502 -4.120 1.00 0.00 O ATOM 500 CB ASP A 36 4.743 -2.031 -2.909 1.00 0.00 C ATOM 501 CG ASP A 36 4.581 -0.573 -2.527 1.00 0.00 C ATOM 502 OD1 ASP A 36 5.274 -0.125 -1.590 1.00 0.00 O ATOM 503 OD2 ASP A 36 3.759 0.120 -3.164 1.00 0.00 O ATOM 0 H ASP A 36 5.616 -0.872 -5.162 1.00 0.00 H new ATOM 0 HA ASP A 36 6.853 -2.431 -2.968 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.893 -2.341 -3.517 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.730 -2.643 -2.007 1.00 0.00 H new ATOM 508 N ASP A 37 6.572 -3.590 -5.657 1.00 0.00 N ATOM 509 CA ASP A 37 6.527 -4.746 -6.544 1.00 0.00 C ATOM 510 C ASP A 37 5.148 -5.398 -6.517 1.00 0.00 C ATOM 511 O ASP A 37 5.030 -6.619 -6.419 1.00 0.00 O ATOM 512 CB ASP A 37 7.594 -5.766 -6.142 1.00 0.00 C ATOM 513 CG ASP A 37 7.423 -6.251 -4.716 1.00 0.00 C ATOM 514 OD1 ASP A 37 6.479 -7.029 -4.463 1.00 0.00 O ATOM 515 OD2 ASP A 37 8.234 -5.854 -3.854 1.00 0.00 O ATOM 0 H ASP A 37 7.152 -2.822 -5.995 1.00 0.00 H new ATOM 0 HA ASP A 37 6.727 -4.402 -7.559 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.552 -6.618 -6.820 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.581 -5.318 -6.254 1.00 0.00 H new ATOM 520 N GLN A 38 4.108 -4.574 -6.604 1.00 0.00 N ATOM 521 CA GLN A 38 2.737 -5.071 -6.588 1.00 0.00 C ATOM 522 C GLN A 38 1.989 -4.645 -7.847 1.00 0.00 C ATOM 523 O GLN A 38 2.387 -3.699 -8.528 1.00 0.00 O ATOM 524 CB GLN A 38 2.003 -4.562 -5.347 1.00 0.00 C ATOM 525 CG GLN A 38 0.808 -5.416 -4.953 1.00 0.00 C ATOM 526 CD GLN A 38 1.209 -6.806 -4.499 1.00 0.00 C ATOM 527 OE1 GLN A 38 2.192 -6.976 -3.777 1.00 0.00 O ATOM 528 NE2 GLN A 38 0.448 -7.809 -4.921 1.00 0.00 N ATOM 0 H GLN A 38 4.189 -3.561 -6.686 1.00 0.00 H new ATOM 0 HA GLN A 38 2.772 -6.160 -6.560 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.702 -4.523 -4.512 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.666 -3.541 -5.528 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.260 -4.920 -4.152 1.00 0.00 H new ATOM 0 HG3 GLN A 38 0.128 -5.497 -5.801 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -0.357 -7.622 -5.518 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.669 -8.767 -4.648 1.00 0.00 H new ATOM 537 N LEU A 39 0.903 -5.348 -8.150 1.00 0.00 N ATOM 538 CA LEU A 39 0.098 -5.042 -9.328 1.00 0.00 C ATOM 539 C LEU A 39 -1.049 -4.101 -8.974 1.00 0.00 C ATOM 540 O LEU A 39 -1.854 -4.393 -8.089 1.00 0.00 O ATOM 541 CB LEU A 39 -0.454 -6.331 -9.940 1.00 0.00 C ATOM 542 CG LEU A 39 0.582 -7.383 -10.337 1.00 0.00 C ATOM 543 CD1 LEU A 39 -0.102 -8.681 -10.737 1.00 0.00 C ATOM 544 CD2 LEU A 39 1.458 -6.869 -11.470 1.00 0.00 C ATOM 0 H LEU A 39 0.560 -6.133 -7.597 1.00 0.00 H new ATOM 0 HA LEU A 39 0.738 -4.546 -10.057 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.145 -6.781 -9.227 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.035 -6.070 -10.825 1.00 0.00 H new ATOM 0 HG LEU A 39 1.218 -7.582 -9.474 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.651 -9.418 -11.016 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.685 -9.059 -9.897 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.763 -8.498 -11.585 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.189 -7.631 -11.739 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.836 -6.641 -12.336 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.977 -5.966 -11.148 1.00 0.00 H new ATOM 556 N ILE A 40 -1.118 -2.973 -9.673 1.00 0.00 N ATOM 557 CA ILE A 40 -2.169 -1.992 -9.435 1.00 0.00 C ATOM 558 C ILE A 40 -2.889 -1.632 -10.730 1.00 0.00 C ATOM 559 O ILE A 40 -2.386 -1.887 -11.824 1.00 0.00 O ATOM 560 CB ILE A 40 -1.605 -0.706 -8.800 1.00 0.00 C ATOM 561 CG1 ILE A 40 -0.627 -0.025 -9.759 1.00 0.00 C ATOM 562 CG2 ILE A 40 -0.925 -1.023 -7.477 1.00 0.00 C ATOM 563 CD1 ILE A 40 -0.574 1.479 -9.601 1.00 0.00 C ATOM 0 H ILE A 40 -0.459 -2.716 -10.408 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.877 -2.449 -8.744 1.00 0.00 H new ATOM 0 HB ILE A 40 -2.431 -0.021 -8.606 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.370 -0.434 -9.599 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -0.909 -0.265 -10.784 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -0.532 -0.105 -7.041 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -1.648 -1.469 -6.794 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.107 -1.723 -7.647 1.00 0.00 H new ATOM 0 HD11 ILE A 40 0.140 1.895 -10.312 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.562 1.900 -9.790 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.262 1.728 -8.587 1.00 0.00 H new ATOM 575 N CYS A 41 -4.070 -1.037 -10.598 1.00 0.00 N ATOM 576 CA CYS A 41 -4.861 -0.640 -11.757 1.00 0.00 C ATOM 577 C CYS A 41 -4.758 0.863 -11.997 1.00 0.00 C ATOM 578 O CYS A 41 -4.004 1.560 -11.319 1.00 0.00 O ATOM 579 CB CYS A 41 -6.325 -1.038 -11.562 1.00 0.00 C ATOM 580 SG CYS A 41 -7.237 0.030 -10.401 1.00 0.00 S ATOM 0 H CYS A 41 -4.501 -0.819 -9.699 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.464 -1.157 -12.631 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.828 -1.018 -12.529 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.366 -2.066 -11.202 1.00 0.00 H new ATOM 0 HG CYS A 41 -6.560 0.149 -9.298 1.00 0.00 H new ATOM 585 N ALA A 42 -5.522 1.356 -12.966 1.00 0.00 N ATOM 586 CA ALA A 42 -5.519 2.776 -13.294 1.00 0.00 C ATOM 587 C ALA A 42 -6.058 3.608 -12.135 1.00 0.00 C ATOM 588 O ALA A 42 -5.411 4.555 -11.684 1.00 0.00 O ATOM 589 CB ALA A 42 -6.336 3.029 -14.552 1.00 0.00 C ATOM 0 H ALA A 42 -6.151 0.793 -13.538 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.488 3.079 -13.477 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.325 4.094 -14.785 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.906 2.471 -15.384 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.364 2.704 -14.390 1.00 0.00 H new ATOM 595 N LEU A 43 -7.244 3.251 -11.658 1.00 0.00 N ATOM 596 CA LEU A 43 -7.871 3.965 -10.551 1.00 0.00 C ATOM 597 C LEU A 43 -6.929 4.047 -9.353 1.00 0.00 C ATOM 598 O LEU A 43 -6.969 5.007 -8.583 1.00 0.00 O ATOM 599 CB LEU A 43 -9.173 3.274 -10.144 1.00 0.00 C ATOM 600 CG LEU A 43 -10.397 3.587 -11.005 1.00 0.00 C ATOM 601 CD1 LEU A 43 -11.505 2.578 -10.745 1.00 0.00 C ATOM 602 CD2 LEU A 43 -10.888 5.002 -10.739 1.00 0.00 C ATOM 0 H LEU A 43 -7.792 2.471 -12.020 1.00 0.00 H new ATOM 0 HA LEU A 43 -8.094 4.978 -10.885 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -9.009 2.197 -10.159 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -9.399 3.548 -9.113 1.00 0.00 H new ATOM 0 HG LEU A 43 -10.108 3.515 -12.054 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -12.368 2.817 -11.367 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -11.149 1.577 -10.987 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -11.793 2.616 -9.694 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -11.760 5.208 -11.360 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -11.160 5.101 -9.688 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -10.097 5.713 -10.978 1.00 0.00 H new ATOM 614 N CYS A 44 -6.082 3.035 -9.204 1.00 0.00 N ATOM 615 CA CYS A 44 -5.128 2.992 -8.102 1.00 0.00 C ATOM 616 C CYS A 44 -4.144 4.155 -8.189 1.00 0.00 C ATOM 617 O CYS A 44 -3.899 4.852 -7.203 1.00 0.00 O ATOM 618 CB CYS A 44 -4.368 1.664 -8.108 1.00 0.00 C ATOM 619 SG CYS A 44 -5.159 0.350 -7.127 1.00 0.00 S ATOM 0 H CYS A 44 -6.036 2.233 -9.833 1.00 0.00 H new ATOM 0 HA CYS A 44 -5.685 3.079 -7.169 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.265 1.322 -9.138 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -3.361 1.832 -7.725 1.00 0.00 H new ATOM 0 HG CYS A 44 -4.444 -0.733 -7.196 1.00 0.00 H new ATOM 624 N LYS A 45 -3.581 4.359 -9.375 1.00 0.00 N ATOM 625 CA LYS A 45 -2.624 5.437 -9.594 1.00 0.00 C ATOM 626 C LYS A 45 -3.342 6.767 -9.804 1.00 0.00 C ATOM 627 O LYS A 45 -2.788 7.833 -9.533 1.00 0.00 O ATOM 628 CB LYS A 45 -1.741 5.125 -10.803 1.00 0.00 C ATOM 629 CG LYS A 45 -0.865 6.289 -11.233 1.00 0.00 C ATOM 630 CD LYS A 45 0.326 6.463 -10.305 1.00 0.00 C ATOM 631 CE LYS A 45 1.288 7.521 -10.824 1.00 0.00 C ATOM 632 NZ LYS A 45 0.772 8.899 -10.597 1.00 0.00 N ATOM 0 H LYS A 45 -3.771 3.791 -10.201 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.997 5.519 -8.706 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.106 4.271 -10.568 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.375 4.830 -11.639 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -0.513 6.124 -12.251 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -1.455 7.205 -11.244 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -0.024 6.744 -9.312 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.850 5.513 -10.202 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.253 7.408 -10.329 1.00 0.00 H new ATOM 0 HE3 LYS A 45 1.456 7.367 -11.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.335 9.576 -11.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -0.223 8.951 -10.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.843 9.134 -9.586 1.00 0.00 H new ATOM 646 N LEU A 46 -4.577 6.697 -10.287 1.00 0.00 N ATOM 647 CA LEU A 46 -5.372 7.896 -10.532 1.00 0.00 C ATOM 648 C LEU A 46 -5.805 8.540 -9.219 1.00 0.00 C ATOM 649 O LEU A 46 -5.269 9.572 -8.815 1.00 0.00 O ATOM 650 CB LEU A 46 -6.601 7.553 -11.375 1.00 0.00 C ATOM 651 CG LEU A 46 -6.423 7.648 -12.891 1.00 0.00 C ATOM 652 CD1 LEU A 46 -5.289 6.747 -13.352 1.00 0.00 C ATOM 653 CD2 LEU A 46 -7.718 7.285 -13.604 1.00 0.00 C ATOM 0 H LEU A 46 -5.050 5.823 -10.517 1.00 0.00 H new ATOM 0 HA LEU A 46 -4.752 8.608 -11.077 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -6.914 6.538 -11.129 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -7.414 8.217 -11.082 1.00 0.00 H new ATOM 0 HG LEU A 46 -6.168 8.677 -13.144 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -5.177 6.828 -14.433 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -4.362 7.052 -12.867 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -5.514 5.714 -13.087 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -7.573 7.358 -14.682 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.003 6.265 -13.345 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.507 7.971 -13.297 1.00 0.00 H new ATOM 665 N VAL A 47 -6.777 7.923 -8.555 1.00 0.00 N ATOM 666 CA VAL A 47 -7.280 8.434 -7.286 1.00 0.00 C ATOM 667 C VAL A 47 -7.294 7.343 -6.221 1.00 0.00 C ATOM 668 O VAL A 47 -8.202 7.280 -5.393 1.00 0.00 O ATOM 669 CB VAL A 47 -8.702 9.008 -7.436 1.00 0.00 C ATOM 670 CG1 VAL A 47 -8.727 10.102 -8.492 1.00 0.00 C ATOM 671 CG2 VAL A 47 -9.689 7.902 -7.778 1.00 0.00 C ATOM 0 H VAL A 47 -7.232 7.068 -8.875 1.00 0.00 H new ATOM 0 HA VAL A 47 -6.605 9.232 -6.976 1.00 0.00 H new ATOM 0 HB VAL A 47 -9.000 9.448 -6.484 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -9.739 10.496 -8.584 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -8.051 10.905 -8.200 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -8.409 9.690 -9.450 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -10.688 8.325 -7.880 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -9.397 7.431 -8.716 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -9.690 7.157 -6.983 1.00 0.00 H new ATOM 681 N GLY A 48 -6.280 6.483 -6.249 1.00 0.00 N ATOM 682 CA GLY A 48 -6.194 5.405 -5.281 1.00 0.00 C ATOM 683 C GLY A 48 -5.159 5.672 -4.206 1.00 0.00 C ATOM 684 O GLY A 48 -5.096 6.771 -3.655 1.00 0.00 O ATOM 0 H GLY A 48 -5.517 6.514 -6.925 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -7.169 5.261 -4.815 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -5.947 4.477 -5.796 1.00 0.00 H new ATOM 688 N ARG A 49 -4.346 4.665 -3.907 1.00 0.00 N ATOM 689 CA ARG A 49 -3.311 4.795 -2.889 1.00 0.00 C ATOM 690 C ARG A 49 -1.929 4.899 -3.528 1.00 0.00 C ATOM 691 O ARG A 49 -1.032 5.549 -2.992 1.00 0.00 O ATOM 692 CB ARG A 49 -3.353 3.603 -1.932 1.00 0.00 C ATOM 693 CG ARG A 49 -4.640 3.513 -1.127 1.00 0.00 C ATOM 694 CD ARG A 49 -4.909 2.089 -0.665 1.00 0.00 C ATOM 695 NE ARG A 49 -4.314 1.816 0.640 1.00 0.00 N ATOM 696 CZ ARG A 49 -4.909 2.100 1.794 1.00 0.00 C ATOM 697 NH1 ARG A 49 -6.109 2.663 1.803 1.00 0.00 N ATOM 698 NH2 ARG A 49 -4.303 1.821 2.941 1.00 0.00 N ATOM 0 H ARG A 49 -4.384 3.750 -4.355 1.00 0.00 H new ATOM 0 HA ARG A 49 -3.503 5.709 -2.328 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -3.227 2.684 -2.504 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.509 3.669 -1.246 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -4.576 4.172 -0.261 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -5.475 3.864 -1.733 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -5.985 1.921 -0.615 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -4.511 1.388 -1.399 1.00 0.00 H new ATOM 0 HE ARG A 49 -3.391 1.383 0.668 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -6.578 2.879 0.923 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -6.564 2.880 2.690 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -3.379 1.388 2.938 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -4.761 2.039 3.826 1.00 0.00 H new ATOM 712 N HIS A 50 -1.765 4.252 -4.678 1.00 0.00 N ATOM 713 CA HIS A 50 -0.493 4.271 -5.392 1.00 0.00 C ATOM 714 C HIS A 50 -0.396 5.496 -6.297 1.00 0.00 C ATOM 715 O HIS A 50 -0.104 5.378 -7.487 1.00 0.00 O ATOM 716 CB HIS A 50 -0.330 2.996 -6.220 1.00 0.00 C ATOM 717 CG HIS A 50 -0.559 1.740 -5.437 1.00 0.00 C ATOM 718 ND1 HIS A 50 0.437 1.103 -4.728 1.00 0.00 N ATOM 719 CD2 HIS A 50 -1.680 1.005 -5.252 1.00 0.00 C ATOM 720 CE1 HIS A 50 -0.061 0.028 -4.143 1.00 0.00 C ATOM 721 NE2 HIS A 50 -1.344 -0.054 -4.444 1.00 0.00 N ATOM 0 H HIS A 50 -2.497 3.708 -5.135 1.00 0.00 H new ATOM 0 HA HIS A 50 0.309 4.322 -4.655 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.027 3.025 -7.057 1.00 0.00 H new ATOM 0 HB3 HIS A 50 0.675 2.973 -6.643 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.657 1.212 -5.663 1.00 0.00 H new ATOM 0 HE1 HIS A 50 0.488 -0.666 -3.524 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -1.982 -0.785 -4.128 1.00 0.00 H new ATOM 729 N ARG A 51 -0.644 6.670 -5.725 1.00 0.00 N ATOM 730 CA ARG A 51 -0.587 7.915 -6.481 1.00 0.00 C ATOM 731 C ARG A 51 0.853 8.404 -6.615 1.00 0.00 C ATOM 732 O ARG A 51 1.259 8.885 -7.672 1.00 0.00 O ATOM 733 CB ARG A 51 -1.440 8.988 -5.802 1.00 0.00 C ATOM 734 CG ARG A 51 -2.884 9.009 -6.277 1.00 0.00 C ATOM 735 CD ARG A 51 -3.475 10.408 -6.200 1.00 0.00 C ATOM 736 NE ARG A 51 -2.842 11.322 -7.147 1.00 0.00 N ATOM 737 CZ ARG A 51 -3.206 12.591 -7.299 1.00 0.00 C ATOM 738 NH1 ARG A 51 -4.193 13.092 -6.570 1.00 0.00 N ATOM 739 NH2 ARG A 51 -2.582 13.360 -8.182 1.00 0.00 N ATOM 0 H ARG A 51 -0.886 6.785 -4.741 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.982 7.724 -7.479 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -1.423 8.825 -4.724 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -0.992 9.965 -5.984 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -2.936 8.647 -7.304 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -3.478 8.328 -5.668 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -4.545 10.361 -6.401 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -3.358 10.796 -5.188 1.00 0.00 H new ATOM 0 HE ARG A 51 -2.079 10.967 -7.723 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -4.675 12.503 -5.891 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -4.471 14.066 -6.688 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -1.822 12.977 -8.745 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -2.862 14.334 -8.298 1.00 0.00 H new ATOM 753 N ASP A 52 1.618 8.276 -5.537 1.00 0.00 N ATOM 754 CA ASP A 52 3.012 8.704 -5.534 1.00 0.00 C ATOM 755 C ASP A 52 3.950 7.501 -5.569 1.00 0.00 C ATOM 756 O ASP A 52 4.981 7.485 -4.896 1.00 0.00 O ATOM 757 CB ASP A 52 3.303 9.557 -4.298 1.00 0.00 C ATOM 758 CG ASP A 52 2.182 10.530 -3.989 1.00 0.00 C ATOM 759 OD1 ASP A 52 2.050 11.534 -4.719 1.00 0.00 O ATOM 760 OD2 ASP A 52 1.437 10.288 -3.016 1.00 0.00 O ATOM 0 H ASP A 52 1.297 7.879 -4.654 1.00 0.00 H new ATOM 0 HA ASP A 52 3.184 9.303 -6.428 1.00 0.00 H new ATOM 0 HB2 ASP A 52 3.461 8.905 -3.439 1.00 0.00 H new ATOM 0 HB3 ASP A 52 4.229 10.111 -4.452 1.00 0.00 H new ATOM 765 N HIS A 53 3.584 6.495 -6.357 1.00 0.00 N ATOM 766 CA HIS A 53 4.393 5.288 -6.480 1.00 0.00 C ATOM 767 C HIS A 53 4.891 5.110 -7.911 1.00 0.00 C ATOM 768 O HIS A 53 4.369 5.726 -8.839 1.00 0.00 O ATOM 769 CB HIS A 53 3.584 4.062 -6.053 1.00 0.00 C ATOM 770 CG HIS A 53 3.508 3.882 -4.568 1.00 0.00 C ATOM 771 ND1 HIS A 53 3.223 2.672 -3.970 1.00 0.00 N ATOM 772 CD2 HIS A 53 3.684 4.767 -3.559 1.00 0.00 C ATOM 773 CE1 HIS A 53 3.225 2.821 -2.657 1.00 0.00 C ATOM 774 NE2 HIS A 53 3.502 4.083 -2.382 1.00 0.00 N ATOM 0 H HIS A 53 2.733 6.492 -6.919 1.00 0.00 H new ATOM 0 HA HIS A 53 5.257 5.391 -5.824 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.573 4.147 -6.453 1.00 0.00 H new ATOM 0 HB3 HIS A 53 4.029 3.171 -6.496 1.00 0.00 H new ATOM 0 HD1 HIS A 53 3.039 1.799 -4.464 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.923 5.815 -3.661 1.00 0.00 H new ATOM 0 HE1 HIS A 53 3.033 2.044 -1.932 1.00 0.00 H new ATOM 782 N GLN A 54 5.903 4.265 -8.080 1.00 0.00 N ATOM 783 CA GLN A 54 6.471 4.009 -9.397 1.00 0.00 C ATOM 784 C GLN A 54 5.763 2.843 -10.079 1.00 0.00 C ATOM 785 O GLN A 54 5.715 1.735 -9.545 1.00 0.00 O ATOM 786 CB GLN A 54 7.968 3.715 -9.282 1.00 0.00 C ATOM 787 CG GLN A 54 8.683 3.662 -10.622 1.00 0.00 C ATOM 788 CD GLN A 54 9.220 5.014 -11.051 1.00 0.00 C ATOM 789 OE1 GLN A 54 8.511 6.019 -11.007 1.00 0.00 O ATOM 790 NE2 GLN A 54 10.481 5.045 -11.467 1.00 0.00 N ATOM 0 H GLN A 54 6.346 3.747 -7.321 1.00 0.00 H new ATOM 0 HA GLN A 54 6.329 4.902 -10.005 1.00 0.00 H new ATOM 0 HB2 GLN A 54 8.433 4.481 -8.661 1.00 0.00 H new ATOM 0 HB3 GLN A 54 8.104 2.763 -8.769 1.00 0.00 H new ATOM 0 HG2 GLN A 54 9.507 2.951 -10.562 1.00 0.00 H new ATOM 0 HG3 GLN A 54 7.996 3.291 -11.382 1.00 0.00 H new ATOM 0 HE21 GLN A 54 11.033 4.187 -11.487 1.00 0.00 H new ATOM 0 HE22 GLN A 54 10.898 5.927 -11.766 1.00 0.00 H new ATOM 799 N VAL A 55 5.213 3.100 -11.261 1.00 0.00 N ATOM 800 CA VAL A 55 4.507 2.072 -12.016 1.00 0.00 C ATOM 801 C VAL A 55 5.030 1.984 -13.446 1.00 0.00 C ATOM 802 O VAL A 55 5.487 2.975 -14.012 1.00 0.00 O ATOM 803 CB VAL A 55 2.991 2.341 -12.051 1.00 0.00 C ATOM 804 CG1 VAL A 55 2.399 2.244 -10.653 1.00 0.00 C ATOM 805 CG2 VAL A 55 2.707 3.704 -12.665 1.00 0.00 C ATOM 0 H VAL A 55 5.243 4.012 -11.717 1.00 0.00 H new ATOM 0 HA VAL A 55 4.688 1.125 -11.507 1.00 0.00 H new ATOM 0 HB VAL A 55 2.519 1.581 -12.673 1.00 0.00 H new ATOM 0 HG11 VAL A 55 1.327 2.437 -10.698 1.00 0.00 H new ATOM 0 HG12 VAL A 55 2.571 1.245 -10.253 1.00 0.00 H new ATOM 0 HG13 VAL A 55 2.874 2.981 -10.005 1.00 0.00 H new ATOM 0 HG21 VAL A 55 1.631 3.878 -12.682 1.00 0.00 H new ATOM 0 HG22 VAL A 55 3.191 4.479 -12.070 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.095 3.733 -13.683 1.00 0.00 H new ATOM 815 N ALA A 56 4.957 0.789 -14.024 1.00 0.00 N ATOM 816 CA ALA A 56 5.420 0.572 -15.389 1.00 0.00 C ATOM 817 C ALA A 56 4.313 -0.018 -16.257 1.00 0.00 C ATOM 818 O ALA A 56 3.941 -1.180 -16.100 1.00 0.00 O ATOM 819 CB ALA A 56 6.638 -0.339 -15.394 1.00 0.00 C ATOM 0 H ALA A 56 4.582 -0.043 -13.568 1.00 0.00 H new ATOM 0 HA ALA A 56 5.700 1.538 -15.809 1.00 0.00 H new ATOM 0 HB1 ALA A 56 6.973 -0.493 -16.420 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.439 0.121 -14.816 1.00 0.00 H new ATOM 0 HB3 ALA A 56 6.376 -1.299 -14.950 1.00 0.00 H new ATOM 825 N SER A 57 3.790 0.793 -17.171 1.00 0.00 N ATOM 826 CA SER A 57 2.722 0.353 -18.061 1.00 0.00 C ATOM 827 C SER A 57 3.027 -1.028 -18.635 1.00 0.00 C ATOM 828 O SER A 57 4.182 -1.453 -18.679 1.00 0.00 O ATOM 829 CB SER A 57 2.529 1.358 -19.198 1.00 0.00 C ATOM 830 OG SER A 57 3.742 1.577 -19.896 1.00 0.00 O ATOM 0 H SER A 57 4.088 1.758 -17.315 1.00 0.00 H new ATOM 0 HA SER A 57 1.802 0.291 -17.480 1.00 0.00 H new ATOM 0 HB2 SER A 57 1.770 0.990 -19.888 1.00 0.00 H new ATOM 0 HB3 SER A 57 2.162 2.302 -18.795 1.00 0.00 H new ATOM 0 HG SER A 57 3.592 2.222 -20.619 1.00 0.00 H new