USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 258 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 22 CYS SG : rot -160:sc= -0.393! USER MOD Set 1.2: A 25 CYS SG : rot 111:sc= 0.388 USER MOD Set 1.3: A 36 CYS SG : rot -161:sc= 0.8 USER MOD Set 1.4: A 39 CYS SG : rot 112:sc= -0.0479 USER MOD Single : A 19 LYS NZ :NH3+ 149:sc= -0.341 (180deg=-1.35!) USER MOD Single : A 20 LYS NZ :NH3+ -122:sc= 0.653 (180deg=0.299) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -1.1! C(o=-1.1!,f=-8.2!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0.0106 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 HIS : no HD1:sc= -0.0293 X(o=-0.029,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= -0.282 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.0452 USER MOD Single : A 43 ASN : amide:sc= -1.61! C(o=-1.6!,f=-9.5!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 309 N LYS A 19 -1.616 -0.797 -0.580 1.00 0.00 N ATOM 310 CA LYS A 19 -0.477 0.096 -0.435 1.00 0.00 C ATOM 311 C LYS A 19 -0.809 1.502 -0.918 1.00 0.00 C ATOM 312 O LYS A 19 -1.882 1.745 -1.478 1.00 0.00 O ATOM 313 CB LYS A 19 0.705 -0.453 -1.223 1.00 0.00 C ATOM 314 CG LYS A 19 1.210 -1.785 -0.703 1.00 0.00 C ATOM 315 CD LYS A 19 1.933 -1.627 0.623 1.00 0.00 C ATOM 316 CE LYS A 19 2.891 -2.781 0.860 1.00 0.00 C ATOM 317 NZ LYS A 19 3.829 -2.976 -0.280 1.00 0.00 N ATOM 0 HA LYS A 19 -0.222 0.154 0.623 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.415 -0.566 -2.268 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.519 0.272 -1.195 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.372 -2.471 -0.582 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.884 -2.231 -1.435 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.482 -0.686 0.632 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.207 -1.580 1.434 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.461 -2.596 1.770 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.322 -3.697 1.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.733 -3.349 0.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.417 -3.650 -0.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.993 -2.065 -0.755 1.00 0.00 H new ATOM 331 N LYS A 20 0.123 2.424 -0.704 1.00 0.00 N ATOM 332 CA LYS A 20 -0.052 3.805 -1.124 1.00 0.00 C ATOM 333 C LYS A 20 0.700 4.040 -2.415 1.00 0.00 C ATOM 334 O LYS A 20 1.901 3.782 -2.496 1.00 0.00 O ATOM 335 CB LYS A 20 0.470 4.772 -0.064 1.00 0.00 C ATOM 336 CG LYS A 20 0.081 4.387 1.353 1.00 0.00 C ATOM 337 CD LYS A 20 0.718 5.303 2.379 1.00 0.00 C ATOM 338 CE LYS A 20 2.235 5.224 2.332 1.00 0.00 C ATOM 339 NZ LYS A 20 2.857 6.219 3.241 1.00 0.00 N ATOM 0 H LYS A 20 1.011 2.236 -0.239 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.118 3.984 -1.268 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.557 4.822 -0.133 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.091 5.771 -0.277 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.004 4.425 1.455 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.384 3.358 1.546 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.401 6.330 2.198 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.369 5.033 3.376 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.558 4.221 2.612 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.578 5.396 1.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.484 6.844 2.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.113 6.786 3.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.410 5.725 3.970 1.00 0.00 H new ATOM 353 N VAL A 21 0.010 4.541 -3.414 1.00 0.00 N ATOM 354 CA VAL A 21 0.617 4.737 -4.708 1.00 0.00 C ATOM 355 C VAL A 21 0.924 6.211 -4.946 1.00 0.00 C ATOM 356 O VAL A 21 0.070 7.076 -4.768 1.00 0.00 O ATOM 357 CB VAL A 21 -0.269 4.167 -5.841 1.00 0.00 C ATOM 358 CG1 VAL A 21 -1.684 4.718 -5.769 1.00 0.00 C ATOM 359 CG2 VAL A 21 0.348 4.447 -7.199 1.00 0.00 C ATOM 0 H VAL A 21 -0.970 4.819 -3.355 1.00 0.00 H new ATOM 0 HA VAL A 21 1.558 4.187 -4.718 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.326 3.087 -5.705 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.280 4.297 -6.579 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.131 4.449 -4.812 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.657 5.803 -5.864 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.292 4.037 -7.981 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.447 5.523 -7.338 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.332 3.982 -7.255 1.00 0.00 H new ATOM 369 N CYS A 22 2.172 6.482 -5.278 1.00 0.00 N ATOM 370 CA CYS A 22 2.619 7.816 -5.639 1.00 0.00 C ATOM 371 C CYS A 22 1.833 8.356 -6.826 1.00 0.00 C ATOM 372 O CYS A 22 1.690 7.673 -7.836 1.00 0.00 O ATOM 373 CB CYS A 22 4.107 7.746 -5.978 1.00 0.00 C ATOM 374 SG CYS A 22 4.808 9.202 -6.824 1.00 0.00 S ATOM 0 H CYS A 22 2.910 5.778 -5.305 1.00 0.00 H new ATOM 0 HA CYS A 22 2.452 8.494 -4.802 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.662 7.586 -5.054 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.275 6.871 -6.606 1.00 0.00 H new ATOM 0 HG CYS A 22 5.917 8.869 -7.414 1.00 0.00 H new ATOM 379 N ARG A 23 1.336 9.581 -6.714 1.00 0.00 N ATOM 380 CA ARG A 23 0.580 10.186 -7.806 1.00 0.00 C ATOM 381 C ARG A 23 1.517 10.693 -8.906 1.00 0.00 C ATOM 382 O ARG A 23 1.067 11.132 -9.964 1.00 0.00 O ATOM 383 CB ARG A 23 -0.300 11.332 -7.297 1.00 0.00 C ATOM 384 CG ARG A 23 0.470 12.532 -6.780 1.00 0.00 C ATOM 385 CD ARG A 23 -0.458 13.712 -6.543 1.00 0.00 C ATOM 386 NE ARG A 23 0.273 14.912 -6.148 1.00 0.00 N ATOM 387 CZ ARG A 23 0.262 16.055 -6.831 1.00 0.00 C ATOM 388 NH1 ARG A 23 -0.458 16.171 -7.938 1.00 0.00 N ATOM 389 NH2 ARG A 23 0.973 17.083 -6.395 1.00 0.00 N ATOM 0 H ARG A 23 1.440 10.171 -5.888 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.065 9.414 -8.226 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.955 11.657 -8.105 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.940 10.955 -6.499 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.977 12.271 -5.851 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.242 12.810 -7.497 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.025 13.915 -7.451 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.180 13.456 -5.768 1.00 0.00 H new ATOM 0 HE ARG A 23 0.828 14.872 -5.293 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.009 15.381 -8.273 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.461 17.050 -8.455 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.524 16.996 -5.541 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.970 17.962 -6.913 1.00 0.00 H new ATOM 403 N LYS A 24 2.820 10.610 -8.654 1.00 0.00 N ATOM 404 CA LYS A 24 3.817 11.145 -9.570 1.00 0.00 C ATOM 405 C LYS A 24 4.380 10.034 -10.457 1.00 0.00 C ATOM 406 O LYS A 24 4.347 10.136 -11.683 1.00 0.00 O ATOM 407 CB LYS A 24 4.939 11.837 -8.780 1.00 0.00 C ATOM 408 CG LYS A 24 4.432 12.890 -7.807 1.00 0.00 C ATOM 409 CD LYS A 24 3.721 14.026 -8.524 1.00 0.00 C ATOM 410 CE LYS A 24 4.689 14.855 -9.350 1.00 0.00 C ATOM 411 NZ LYS A 24 3.986 15.836 -10.215 1.00 0.00 N ATOM 0 H LYS A 24 3.210 10.175 -7.818 1.00 0.00 H new ATOM 0 HA LYS A 24 3.343 11.884 -10.216 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.502 11.084 -8.228 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.632 12.304 -9.480 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.750 12.427 -7.094 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.269 13.289 -7.235 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.944 13.619 -9.172 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.225 14.665 -7.793 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.373 15.383 -8.685 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.294 14.194 -9.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.684 16.380 -10.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.353 15.332 -10.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.428 16.484 -9.623 1.00 0.00 H new ATOM 425 N CYS A 25 4.876 8.966 -9.837 1.00 0.00 N ATOM 426 CA CYS A 25 5.376 7.818 -10.588 1.00 0.00 C ATOM 427 C CYS A 25 4.252 6.835 -10.817 1.00 0.00 C ATOM 428 O CYS A 25 4.053 6.314 -11.915 1.00 0.00 O ATOM 429 CB CYS A 25 6.463 7.036 -9.829 1.00 0.00 C ATOM 430 SG CYS A 25 7.737 8.016 -8.991 1.00 0.00 S ATOM 0 H CYS A 25 4.942 8.872 -8.824 1.00 0.00 H new ATOM 0 HA CYS A 25 5.787 8.221 -11.514 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.973 6.408 -9.085 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.957 6.368 -10.535 1.00 0.00 H new ATOM 0 HG CYS A 25 7.588 7.912 -7.704 1.00 0.00 H new ATOM 435 N GLY A 26 3.502 6.620 -9.754 1.00 0.00 N ATOM 436 CA GLY A 26 2.716 5.424 -9.632 1.00 0.00 C ATOM 437 C GLY A 26 3.449 4.421 -8.766 1.00 0.00 C ATOM 438 O GLY A 26 3.150 3.227 -8.776 1.00 0.00 O ATOM 0 H GLY A 26 3.425 7.263 -8.966 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.746 5.658 -9.194 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.527 4.999 -10.618 1.00 0.00 H new ATOM 442 N ALA A 27 4.430 4.933 -8.019 1.00 0.00 N ATOM 443 CA ALA A 27 5.255 4.114 -7.143 1.00 0.00 C ATOM 444 C ALA A 27 4.485 3.740 -5.890 1.00 0.00 C ATOM 445 O ALA A 27 4.156 4.604 -5.075 1.00 0.00 O ATOM 446 CB ALA A 27 6.543 4.852 -6.773 1.00 0.00 C ATOM 0 H ALA A 27 4.670 5.924 -8.008 1.00 0.00 H new ATOM 0 HA ALA A 27 5.521 3.201 -7.676 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.147 4.224 -6.118 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.106 5.078 -7.679 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.295 5.781 -6.259 1.00 0.00 H new ATOM 452 N LEU A 28 4.197 2.464 -5.750 1.00 0.00 N ATOM 453 CA LEU A 28 3.475 1.971 -4.595 1.00 0.00 C ATOM 454 C LEU A 28 4.448 1.724 -3.455 1.00 0.00 C ATOM 455 O LEU A 28 5.279 0.817 -3.518 1.00 0.00 O ATOM 456 CB LEU A 28 2.721 0.689 -4.946 1.00 0.00 C ATOM 457 CG LEU A 28 1.783 0.807 -6.147 1.00 0.00 C ATOM 458 CD1 LEU A 28 2.280 -0.048 -7.303 1.00 0.00 C ATOM 459 CD2 LEU A 28 0.366 0.418 -5.757 1.00 0.00 C ATOM 0 H LEU A 28 4.453 1.744 -6.426 1.00 0.00 H new ATOM 0 HA LEU A 28 2.745 2.718 -4.283 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.446 -0.100 -5.145 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.140 0.376 -4.078 1.00 0.00 H new ATOM 0 HG LEU A 28 1.773 1.846 -6.475 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.598 0.050 -8.148 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.275 0.284 -7.599 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.323 -1.092 -6.991 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.288 0.508 -6.624 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.356 -0.612 -5.401 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.012 1.079 -4.966 1.00 0.00 H new ATOM 471 N ASN A 29 4.348 2.536 -2.420 1.00 0.00 N ATOM 472 CA ASN A 29 5.281 2.470 -1.313 1.00 0.00 C ATOM 473 C ASN A 29 4.672 1.683 -0.170 1.00 0.00 C ATOM 474 O ASN A 29 3.446 1.571 -0.072 1.00 0.00 O ATOM 475 CB ASN A 29 5.666 3.882 -0.862 1.00 0.00 C ATOM 476 CG ASN A 29 6.547 4.585 -1.877 1.00 0.00 C ATOM 477 OD1 ASN A 29 7.770 4.523 -1.804 1.00 0.00 O ATOM 478 ND2 ASN A 29 5.937 5.251 -2.843 1.00 0.00 N ATOM 0 H ASN A 29 3.627 3.251 -2.323 1.00 0.00 H new ATOM 0 HA ASN A 29 6.187 1.959 -1.638 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.762 4.469 -0.699 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.187 3.827 0.094 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.485 5.732 -3.556 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.918 5.283 -2.875 1.00 0.00 H new ATOM 485 N PRO A 30 5.509 1.107 0.706 1.00 0.00 N ATOM 486 CA PRO A 30 5.020 0.327 1.829 1.00 0.00 C ATOM 487 C PRO A 30 4.233 1.192 2.797 1.00 0.00 C ATOM 488 O PRO A 30 4.437 2.404 2.877 1.00 0.00 O ATOM 489 CB PRO A 30 6.288 -0.221 2.492 1.00 0.00 C ATOM 490 CG PRO A 30 7.383 0.677 2.042 1.00 0.00 C ATOM 491 CD PRO A 30 6.982 1.179 0.678 1.00 0.00 C ATOM 0 HA PRO A 30 4.338 -0.464 1.516 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.197 -0.217 3.578 1.00 0.00 H new ATOM 0 HB3 PRO A 30 6.476 -1.252 2.191 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.518 1.505 2.738 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.331 0.142 1.996 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.331 2.197 0.506 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.399 0.560 -0.116 1.00 0.00 H new ATOM 499 N ILE A 31 3.337 0.562 3.532 1.00 0.00 N ATOM 500 CA ILE A 31 2.517 1.254 4.515 1.00 0.00 C ATOM 501 C ILE A 31 3.384 1.824 5.644 1.00 0.00 C ATOM 502 O ILE A 31 2.924 2.632 6.448 1.00 0.00 O ATOM 503 CB ILE A 31 1.438 0.311 5.107 1.00 0.00 C ATOM 504 CG1 ILE A 31 2.053 -0.734 6.057 1.00 0.00 C ATOM 505 CG2 ILE A 31 0.673 -0.383 3.986 1.00 0.00 C ATOM 506 CD1 ILE A 31 2.886 -1.801 5.371 1.00 0.00 C ATOM 0 H ILE A 31 3.155 -0.440 3.467 1.00 0.00 H new ATOM 0 HA ILE A 31 2.017 2.077 4.004 1.00 0.00 H new ATOM 0 HB ILE A 31 0.748 0.922 5.689 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.677 -0.219 6.787 1.00 0.00 H new ATOM 0 HG13 ILE A 31 1.249 -1.220 6.611 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.082 -1.042 4.415 1.00 0.00 H new ATOM 0 HG22 ILE A 31 0.188 0.365 3.359 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.365 -0.969 3.381 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.278 -2.492 6.117 1.00 0.00 H new ATOM 0 HD12 ILE A 31 2.265 -2.347 4.661 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.714 -1.331 4.841 1.00 0.00 H new ATOM 518 N ARG A 32 4.642 1.391 5.693 1.00 0.00 N ATOM 519 CA ARG A 32 5.589 1.875 6.692 1.00 0.00 C ATOM 520 C ARG A 32 6.317 3.125 6.197 1.00 0.00 C ATOM 521 O ARG A 32 6.914 3.861 6.983 1.00 0.00 O ATOM 522 CB ARG A 32 6.628 0.797 7.017 1.00 0.00 C ATOM 523 CG ARG A 32 6.039 -0.559 7.376 1.00 0.00 C ATOM 524 CD ARG A 32 5.072 -0.476 8.549 1.00 0.00 C ATOM 525 NE ARG A 32 5.665 0.175 9.718 1.00 0.00 N ATOM 526 CZ ARG A 32 5.741 -0.382 10.927 1.00 0.00 C ATOM 527 NH1 ARG A 32 5.320 -1.627 11.115 1.00 0.00 N ATOM 528 NH2 ARG A 32 6.244 0.308 11.946 1.00 0.00 N ATOM 0 H ARG A 32 5.030 0.702 5.048 1.00 0.00 H new ATOM 0 HA ARG A 32 5.020 2.120 7.589 1.00 0.00 H new ATOM 0 HB2 ARG A 32 7.288 0.676 6.158 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.244 1.143 7.847 1.00 0.00 H new ATOM 0 HG2 ARG A 32 5.521 -0.969 6.509 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.846 -1.250 7.621 1.00 0.00 H new ATOM 0 HD2 ARG A 32 4.182 0.073 8.244 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.749 -1.481 8.821 1.00 0.00 H new ATOM 0 HE ARG A 32 6.044 1.115 9.600 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.937 -2.159 10.334 1.00 0.00 H new ATOM 0 HH12 ARG A 32 5.379 -2.051 12.041 1.00 0.00 H new ATOM 0 HH21 ARG A 32 6.572 1.263 11.803 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.302 -0.118 12.871 1.00 0.00 H new ATOM 542 N ALA A 33 6.263 3.356 4.890 1.00 0.00 N ATOM 543 CA ALA A 33 6.983 4.468 4.281 1.00 0.00 C ATOM 544 C ALA A 33 6.260 5.779 4.519 1.00 0.00 C ATOM 545 O ALA A 33 5.043 5.805 4.689 1.00 0.00 O ATOM 546 CB ALA A 33 7.169 4.237 2.791 1.00 0.00 C ATOM 0 H ALA A 33 5.728 2.788 4.232 1.00 0.00 H new ATOM 0 HA ALA A 33 7.965 4.526 4.751 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.708 5.079 2.357 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.738 3.321 2.633 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.194 4.145 2.313 1.00 0.00 H new ATOM 552 N THR A 34 7.010 6.862 4.525 1.00 0.00 N ATOM 553 CA THR A 34 6.453 8.176 4.772 1.00 0.00 C ATOM 554 C THR A 34 6.123 8.892 3.470 1.00 0.00 C ATOM 555 O THR A 34 5.169 9.669 3.394 1.00 0.00 O ATOM 556 CB THR A 34 7.442 9.020 5.589 1.00 0.00 C ATOM 557 OG1 THR A 34 8.736 8.965 4.969 1.00 0.00 O ATOM 558 CG2 THR A 34 7.537 8.500 7.014 1.00 0.00 C ATOM 0 H THR A 34 8.017 6.857 4.360 1.00 0.00 H new ATOM 0 HA THR A 34 5.528 8.047 5.335 1.00 0.00 H new ATOM 0 HB THR A 34 7.088 10.050 5.618 1.00 0.00 H new ATOM 0 HG1 THR A 34 9.370 9.504 5.487 1.00 0.00 H new ATOM 0 HG21 THR A 34 8.242 9.110 7.578 1.00 0.00 H new ATOM 0 HG22 THR A 34 6.556 8.550 7.486 1.00 0.00 H new ATOM 0 HG23 THR A 34 7.881 7.466 7.002 1.00 0.00 H new ATOM 566 N LYS A 35 6.909 8.616 2.443 1.00 0.00 N ATOM 567 CA LYS A 35 6.736 9.264 1.161 1.00 0.00 C ATOM 568 C LYS A 35 7.170 8.342 0.038 1.00 0.00 C ATOM 569 O LYS A 35 7.463 7.170 0.266 1.00 0.00 O ATOM 570 CB LYS A 35 7.542 10.563 1.121 1.00 0.00 C ATOM 571 CG LYS A 35 9.035 10.374 1.335 1.00 0.00 C ATOM 572 CD LYS A 35 9.724 11.702 1.577 1.00 0.00 C ATOM 573 CE LYS A 35 10.979 11.546 2.420 1.00 0.00 C ATOM 574 NZ LYS A 35 11.550 12.865 2.796 1.00 0.00 N ATOM 0 H LYS A 35 7.676 7.944 2.476 1.00 0.00 H new ATOM 0 HA LYS A 35 5.680 9.498 1.026 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.382 11.047 0.158 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.159 11.239 1.885 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.203 9.713 2.186 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.472 9.888 0.463 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.984 12.156 0.620 1.00 0.00 H new ATOM 0 HD3 LYS A 35 9.034 12.383 2.076 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.745 10.979 3.321 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.721 10.971 1.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 12.405 12.722 3.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 11.796 13.395 1.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.850 13.403 3.346 1.00 0.00 H new ATOM 588 N CYS A 36 7.209 8.879 -1.171 1.00 0.00 N ATOM 589 CA CYS A 36 7.635 8.116 -2.331 1.00 0.00 C ATOM 590 C CYS A 36 9.113 7.805 -2.213 1.00 0.00 C ATOM 591 O CYS A 36 9.908 8.693 -1.942 1.00 0.00 O ATOM 592 CB CYS A 36 7.391 8.920 -3.600 1.00 0.00 C ATOM 593 SG CYS A 36 7.903 8.091 -5.143 1.00 0.00 S ATOM 0 H CYS A 36 6.949 9.844 -1.374 1.00 0.00 H new ATOM 0 HA CYS A 36 7.064 7.188 -2.378 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.329 9.155 -3.666 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.923 9.868 -3.520 1.00 0.00 H new ATOM 0 HG CYS A 36 8.037 8.975 -6.087 1.00 0.00 H new ATOM 598 N ARG A 37 9.491 6.559 -2.400 1.00 0.00 N ATOM 599 CA ARG A 37 10.901 6.206 -2.352 1.00 0.00 C ATOM 600 C ARG A 37 11.592 6.540 -3.675 1.00 0.00 C ATOM 601 O ARG A 37 12.797 6.361 -3.817 1.00 0.00 O ATOM 602 CB ARG A 37 11.074 4.729 -1.977 1.00 0.00 C ATOM 603 CG ARG A 37 10.498 3.753 -2.989 1.00 0.00 C ATOM 604 CD ARG A 37 10.251 2.385 -2.370 1.00 0.00 C ATOM 605 NE ARG A 37 11.425 1.868 -1.670 1.00 0.00 N ATOM 606 CZ ARG A 37 11.461 0.702 -1.029 1.00 0.00 C ATOM 607 NH1 ARG A 37 10.429 -0.134 -1.093 1.00 0.00 N ATOM 608 NH2 ARG A 37 12.536 0.361 -0.335 1.00 0.00 N ATOM 0 H ARG A 37 8.857 5.782 -2.584 1.00 0.00 H new ATOM 0 HA ARG A 37 11.382 6.802 -1.576 1.00 0.00 H new ATOM 0 HB2 ARG A 37 12.137 4.520 -1.853 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.600 4.554 -1.011 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.562 4.148 -3.385 1.00 0.00 H new ATOM 0 HG3 ARG A 37 11.183 3.654 -3.831 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.416 2.451 -1.673 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.960 1.683 -3.151 1.00 0.00 H new ATOM 0 HE ARG A 37 12.271 2.437 -1.673 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.603 0.117 -1.636 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.464 -1.026 -0.599 1.00 0.00 H new ATOM 0 HH21 ARG A 37 13.336 0.992 -0.292 1.00 0.00 H new ATOM 0 HH22 ARG A 37 12.564 -0.532 0.156 1.00 0.00 H new ATOM 622 N ARG A 38 10.818 7.052 -4.635 1.00 0.00 N ATOM 623 CA ARG A 38 11.356 7.454 -5.937 1.00 0.00 C ATOM 624 C ARG A 38 11.432 8.982 -6.058 1.00 0.00 C ATOM 625 O ARG A 38 12.406 9.518 -6.579 1.00 0.00 O ATOM 626 CB ARG A 38 10.513 6.878 -7.086 1.00 0.00 C ATOM 627 CG ARG A 38 10.860 5.441 -7.477 1.00 0.00 C ATOM 628 CD ARG A 38 10.703 4.479 -6.311 1.00 0.00 C ATOM 629 NE ARG A 38 10.855 3.075 -6.701 1.00 0.00 N ATOM 630 CZ ARG A 38 11.763 2.248 -6.172 1.00 0.00 C ATOM 631 NH1 ARG A 38 12.768 2.732 -5.449 1.00 0.00 N ATOM 632 NH2 ARG A 38 11.704 0.944 -6.425 1.00 0.00 N ATOM 0 H ARG A 38 9.814 7.198 -4.535 1.00 0.00 H new ATOM 0 HA ARG A 38 12.366 7.050 -6.010 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.461 6.919 -6.802 1.00 0.00 H new ATOM 0 HB3 ARG A 38 10.632 7.517 -7.961 1.00 0.00 H new ATOM 0 HG2 ARG A 38 10.217 5.123 -8.298 1.00 0.00 H new ATOM 0 HG3 ARG A 38 11.886 5.403 -7.843 1.00 0.00 H new ATOM 0 HD2 ARG A 38 11.442 4.720 -5.547 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.721 4.621 -5.860 1.00 0.00 H new ATOM 0 HE ARG A 38 10.231 2.706 -7.419 1.00 0.00 H new ATOM 0 HH11 ARG A 38 12.848 3.737 -5.296 1.00 0.00 H new ATOM 0 HH12 ARG A 38 13.459 2.098 -5.047 1.00 0.00 H new ATOM 0 HH21 ARG A 38 10.966 0.573 -7.023 1.00 0.00 H new ATOM 0 HH22 ARG A 38 12.397 0.314 -6.021 1.00 0.00 H new ATOM 646 N CYS A 39 10.409 9.681 -5.568 1.00 0.00 N ATOM 647 CA CYS A 39 10.413 11.149 -5.585 1.00 0.00 C ATOM 648 C CYS A 39 10.943 11.658 -4.271 1.00 0.00 C ATOM 649 O CYS A 39 11.642 12.667 -4.212 1.00 0.00 O ATOM 650 CB CYS A 39 9.008 11.761 -5.738 1.00 0.00 C ATOM 651 SG CYS A 39 8.040 11.246 -7.182 1.00 0.00 S ATOM 0 H CYS A 39 9.574 9.263 -5.158 1.00 0.00 H new ATOM 0 HA CYS A 39 11.026 11.437 -6.439 1.00 0.00 H new ATOM 0 HB2 CYS A 39 8.435 11.521 -4.843 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.112 12.846 -5.769 1.00 0.00 H new ATOM 0 HG CYS A 39 7.025 10.533 -6.792 1.00 0.00 H new ATOM 656 N HIS A 40 10.591 10.930 -3.216 1.00 0.00 N ATOM 657 CA HIS A 40 10.672 11.442 -1.866 1.00 0.00 C ATOM 658 C HIS A 40 9.722 12.614 -1.753 1.00 0.00 C ATOM 659 O HIS A 40 10.103 13.752 -1.499 1.00 0.00 O ATOM 660 CB HIS A 40 12.088 11.816 -1.456 1.00 0.00 C ATOM 661 CG HIS A 40 13.014 10.646 -1.436 1.00 0.00 C ATOM 662 ND1 HIS A 40 14.249 10.636 -2.045 1.00 0.00 N ATOM 663 CD2 HIS A 40 12.860 9.427 -0.882 1.00 0.00 C ATOM 664 CE1 HIS A 40 14.812 9.456 -1.868 1.00 0.00 C ATOM 665 NE2 HIS A 40 13.988 8.705 -1.163 1.00 0.00 N ATOM 0 H HIS A 40 10.244 9.973 -3.279 1.00 0.00 H new ATOM 0 HA HIS A 40 10.380 10.655 -1.170 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.474 12.567 -2.145 1.00 0.00 H new ATOM 0 HB3 HIS A 40 12.066 12.273 -0.467 1.00 0.00 H new ATOM 0 HD2 HIS A 40 12.004 9.083 -0.320 1.00 0.00 H new ATOM 0 HE1 HIS A 40 15.782 9.156 -2.237 1.00 0.00 H new ATOM 0 HE2 HIS A 40 14.163 7.743 -0.874 1.00 0.00 H new ATOM 674 N SER A 41 8.469 12.286 -1.976 1.00 0.00 N ATOM 675 CA SER A 41 7.391 13.236 -2.027 1.00 0.00 C ATOM 676 C SER A 41 6.222 12.612 -1.312 1.00 0.00 C ATOM 677 O SER A 41 5.857 11.469 -1.602 1.00 0.00 O ATOM 678 CB SER A 41 7.031 13.543 -3.485 1.00 0.00 C ATOM 679 OG SER A 41 8.077 14.245 -4.129 1.00 0.00 O ATOM 0 H SER A 41 8.168 11.324 -2.131 1.00 0.00 H new ATOM 0 HA SER A 41 7.672 14.176 -1.553 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.831 12.613 -4.017 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.116 14.134 -3.521 1.00 0.00 H new ATOM 0 HG SER A 41 7.825 14.428 -5.058 1.00 0.00 H new ATOM 685 N THR A 42 5.668 13.324 -0.364 1.00 0.00 N ATOM 686 CA THR A 42 4.609 12.794 0.461 1.00 0.00 C ATOM 687 C THR A 42 3.264 12.902 -0.247 1.00 0.00 C ATOM 688 O THR A 42 2.241 13.239 0.347 1.00 0.00 O ATOM 689 CB THR A 42 4.605 13.538 1.798 1.00 0.00 C ATOM 690 OG1 THR A 42 4.670 14.950 1.555 1.00 0.00 O ATOM 691 CG2 THR A 42 5.803 13.101 2.629 1.00 0.00 C ATOM 0 H THR A 42 5.936 14.283 -0.142 1.00 0.00 H new ATOM 0 HA THR A 42 4.783 11.734 0.647 1.00 0.00 H new ATOM 0 HB THR A 42 3.690 13.307 2.343 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.666 15.430 2.410 1.00 0.00 H new ATOM 0 HG21 THR A 42 5.799 13.632 3.581 1.00 0.00 H new ATOM 0 HG22 THR A 42 5.747 12.028 2.812 1.00 0.00 H new ATOM 0 HG23 THR A 42 6.722 13.330 2.090 1.00 0.00 H new ATOM 699 N ASN A 43 3.288 12.584 -1.534 1.00 0.00 N ATOM 700 CA ASN A 43 2.109 12.648 -2.376 1.00 0.00 C ATOM 701 C ASN A 43 1.726 11.253 -2.834 1.00 0.00 C ATOM 702 O ASN A 43 1.748 10.931 -4.028 1.00 0.00 O ATOM 703 CB ASN A 43 2.357 13.554 -3.582 1.00 0.00 C ATOM 704 CG ASN A 43 2.218 15.035 -3.258 1.00 0.00 C ATOM 705 OD1 ASN A 43 1.897 15.840 -4.126 1.00 0.00 O ATOM 706 ND2 ASN A 43 2.443 15.408 -2.008 1.00 0.00 N ATOM 0 H ASN A 43 4.129 12.274 -2.021 1.00 0.00 H new ATOM 0 HA ASN A 43 1.288 13.069 -1.796 1.00 0.00 H new ATOM 0 HB2 ASN A 43 3.358 13.366 -3.970 1.00 0.00 H new ATOM 0 HB3 ASN A 43 1.654 13.294 -4.374 1.00 0.00 H new ATOM 0 HD21 ASN A 43 2.351 16.389 -1.744 1.00 0.00 H new ATOM 0 HD22 ASN A 43 2.709 14.714 -1.309 1.00 0.00 H new ATOM 713 N LEU A 44 1.416 10.418 -1.865 1.00 0.00 N ATOM 714 CA LEU A 44 0.956 9.071 -2.123 1.00 0.00 C ATOM 715 C LEU A 44 -0.532 9.004 -1.829 1.00 0.00 C ATOM 716 O LEU A 44 -1.075 9.890 -1.168 1.00 0.00 O ATOM 717 CB LEU A 44 1.712 8.087 -1.229 1.00 0.00 C ATOM 718 CG LEU A 44 3.212 8.368 -1.082 1.00 0.00 C ATOM 719 CD1 LEU A 44 3.832 7.447 -0.041 1.00 0.00 C ATOM 720 CD2 LEU A 44 3.923 8.211 -2.413 1.00 0.00 C ATOM 0 H LEU A 44 1.476 10.655 -0.875 1.00 0.00 H new ATOM 0 HA LEU A 44 1.139 8.806 -3.164 1.00 0.00 H new ATOM 0 HB2 LEU A 44 1.257 8.096 -0.239 1.00 0.00 H new ATOM 0 HB3 LEU A 44 1.583 7.082 -1.630 1.00 0.00 H new ATOM 0 HG LEU A 44 3.330 9.399 -0.748 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.897 7.663 0.048 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.348 7.608 0.922 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.696 6.409 -0.346 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.986 8.415 -2.284 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.791 7.193 -2.778 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.504 8.912 -3.134 1.00 0.00 H new ATOM 732 N ARG A 45 -1.202 7.988 -2.331 1.00 0.00 N ATOM 733 CA ARG A 45 -2.591 7.772 -1.982 1.00 0.00 C ATOM 734 C ARG A 45 -2.813 6.322 -1.588 1.00 0.00 C ATOM 735 O ARG A 45 -2.619 5.407 -2.391 1.00 0.00 O ATOM 736 CB ARG A 45 -3.550 8.200 -3.109 1.00 0.00 C ATOM 737 CG ARG A 45 -3.300 7.547 -4.462 1.00 0.00 C ATOM 738 CD ARG A 45 -2.589 8.490 -5.424 1.00 0.00 C ATOM 739 NE ARG A 45 -2.464 7.918 -6.766 1.00 0.00 N ATOM 740 CZ ARG A 45 -2.622 8.618 -7.891 1.00 0.00 C ATOM 741 NH1 ARG A 45 -3.006 9.890 -7.841 1.00 0.00 N ATOM 742 NH2 ARG A 45 -2.430 8.032 -9.066 1.00 0.00 N ATOM 0 H ARG A 45 -0.811 7.303 -2.978 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.820 8.406 -1.125 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.571 7.976 -2.799 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -3.484 9.281 -3.229 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.700 6.647 -4.326 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.250 7.234 -4.895 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -3.138 9.430 -5.481 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.597 8.723 -5.036 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.243 6.925 -6.846 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -3.181 10.335 -6.940 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -3.125 10.421 -8.704 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.162 7.049 -9.108 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.550 8.565 -9.927 1.00 0.00 H new ATOM 756 N LEU A 46 -3.167 6.120 -0.326 1.00 0.00 N ATOM 757 CA LEU A 46 -3.483 4.796 0.179 1.00 0.00 C ATOM 758 C LEU A 46 -4.810 4.362 -0.419 1.00 0.00 C ATOM 759 O LEU A 46 -5.839 5.000 -0.181 1.00 0.00 O ATOM 760 CB LEU A 46 -3.539 4.822 1.720 1.00 0.00 C ATOM 761 CG LEU A 46 -3.625 3.462 2.443 1.00 0.00 C ATOM 762 CD1 LEU A 46 -5.046 2.918 2.449 1.00 0.00 C ATOM 763 CD2 LEU A 46 -2.685 2.454 1.806 1.00 0.00 C ATOM 0 H LEU A 46 -3.242 6.863 0.369 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.712 4.080 -0.108 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -2.652 5.342 2.082 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -4.402 5.418 2.017 1.00 0.00 H new ATOM 0 HG LEU A 46 -3.322 3.625 3.477 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -5.066 1.959 2.967 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -5.703 3.621 2.961 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -5.388 2.783 1.423 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.762 1.502 2.332 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.957 2.314 0.760 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.661 2.821 1.869 1.00 0.00 H new ATOM 775 N LYS A 47 -4.774 3.310 -1.224 1.00 0.00 N ATOM 776 CA LYS A 47 -5.965 2.842 -1.915 1.00 0.00 C ATOM 777 C LYS A 47 -7.055 2.469 -0.919 1.00 0.00 C ATOM 778 O LYS A 47 -6.889 1.557 -0.108 1.00 0.00 O ATOM 779 CB LYS A 47 -5.629 1.662 -2.824 1.00 0.00 C ATOM 780 CG LYS A 47 -4.657 2.024 -3.934 1.00 0.00 C ATOM 781 CD LYS A 47 -4.473 0.880 -4.915 1.00 0.00 C ATOM 782 CE LYS A 47 -3.581 1.289 -6.076 1.00 0.00 C ATOM 783 NZ LYS A 47 -3.516 0.235 -7.120 1.00 0.00 N ATOM 0 H LYS A 47 -3.933 2.765 -1.414 1.00 0.00 H new ATOM 0 HA LYS A 47 -6.342 3.653 -2.538 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -5.203 0.858 -2.224 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -6.548 1.277 -3.265 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -5.022 2.903 -4.465 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.693 2.290 -3.501 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -4.036 0.024 -4.401 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.445 0.563 -5.294 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -3.957 2.213 -6.515 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.577 1.497 -5.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -2.898 0.551 -7.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -3.133 -0.639 -6.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.471 0.054 -7.490 1.00 0.00 H new