USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=10 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 -155:sc= -1.25! USER MOD Set 1.2: A 25 CYS SG : rot 115:sc= 0.399 USER MOD Set 1.3: A 36 CYS SG : rot -160:sc= 1.23 USER MOD Set 1.4: A 39 CYS SG : rot 111:sc= 0.0305 USER MOD Single : A 19 LYS NZ :NH3+ 158:sc= -0.384 (180deg=-1.28!) USER MOD Single : A 20 LYS NZ :NH3+ -175:sc= 1.13 (180deg=1.08) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -1.76 K(o=-1.8,f=-9.8!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 HIS : no HD1:sc= -0.0303 X(o=-0.03,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= -0.508 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.00475 USER MOD Single : A 43 ASN : amide:sc= -0.272 K(o=-0.27,f=-1.7) USER MOD Single : A 47 LYS NZ :NH3+ -155:sc= -1.53! (180deg=-2.92!) USER MOD ----------------------------------------------------------------- ATOM 309 N LYS A 19 -1.842 -0.718 -0.301 1.00 0.00 N ATOM 310 CA LYS A 19 -0.704 0.163 -0.112 1.00 0.00 C ATOM 311 C LYS A 19 -0.976 1.535 -0.724 1.00 0.00 C ATOM 312 O LYS A 19 -2.026 1.759 -1.331 1.00 0.00 O ATOM 313 CB LYS A 19 0.534 -0.462 -0.750 1.00 0.00 C ATOM 314 CG LYS A 19 0.925 -1.805 -0.151 1.00 0.00 C ATOM 315 CD LYS A 19 1.624 -1.646 1.190 1.00 0.00 C ATOM 316 CE LYS A 19 2.437 -2.886 1.530 1.00 0.00 C ATOM 317 NZ LYS A 19 3.373 -3.261 0.433 1.00 0.00 N ATOM 0 HA LYS A 19 -0.534 0.296 0.956 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.355 -0.590 -1.818 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.371 0.228 -0.647 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.034 -2.420 -0.025 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.582 -2.333 -0.842 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.278 -0.774 1.163 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.885 -1.466 1.971 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.003 -2.708 2.444 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.762 -3.718 1.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.144 -3.844 0.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.859 -3.802 -0.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.770 -2.400 0.006 1.00 0.00 H new ATOM 331 N LYS A 20 -0.031 2.453 -0.566 1.00 0.00 N ATOM 332 CA LYS A 20 -0.185 3.797 -1.099 1.00 0.00 C ATOM 333 C LYS A 20 0.566 3.923 -2.404 1.00 0.00 C ATOM 334 O LYS A 20 1.697 3.461 -2.522 1.00 0.00 O ATOM 335 CB LYS A 20 0.350 4.841 -0.125 1.00 0.00 C ATOM 336 CG LYS A 20 -0.168 4.674 1.290 1.00 0.00 C ATOM 337 CD LYS A 20 0.509 5.634 2.244 1.00 0.00 C ATOM 338 CE LYS A 20 2.010 5.409 2.280 1.00 0.00 C ATOM 339 NZ LYS A 20 2.674 6.359 3.206 1.00 0.00 N ATOM 0 H LYS A 20 0.848 2.290 -0.074 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.249 3.971 -1.257 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.439 4.790 -0.113 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.082 5.834 -0.486 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.245 4.841 1.307 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.001 3.650 1.622 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.300 6.660 1.940 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.096 5.507 3.245 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.219 4.386 2.593 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.422 5.526 1.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.705 6.239 3.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.423 7.333 2.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.359 6.172 4.180 1.00 0.00 H new ATOM 353 N VAL A 21 -0.047 4.558 -3.374 1.00 0.00 N ATOM 354 CA VAL A 21 0.593 4.747 -4.653 1.00 0.00 C ATOM 355 C VAL A 21 0.865 6.232 -4.908 1.00 0.00 C ATOM 356 O VAL A 21 -0.014 7.076 -4.763 1.00 0.00 O ATOM 357 CB VAL A 21 -0.239 4.116 -5.794 1.00 0.00 C ATOM 358 CG1 VAL A 21 -1.659 4.654 -5.816 1.00 0.00 C ATOM 359 CG2 VAL A 21 0.439 4.325 -7.131 1.00 0.00 C ATOM 0 H VAL A 21 -0.985 4.951 -3.302 1.00 0.00 H new ATOM 0 HA VAL A 21 1.554 4.232 -4.632 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.299 3.044 -5.603 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.212 4.187 -6.631 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.149 4.428 -4.869 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.637 5.734 -5.964 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.163 3.873 -7.919 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.545 5.393 -7.322 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.425 3.860 -7.116 1.00 0.00 H new ATOM 369 N CYS A 22 2.117 6.536 -5.213 1.00 0.00 N ATOM 370 CA CYS A 22 2.557 7.888 -5.537 1.00 0.00 C ATOM 371 C CYS A 22 1.759 8.465 -6.697 1.00 0.00 C ATOM 372 O CYS A 22 1.623 7.823 -7.731 1.00 0.00 O ATOM 373 CB CYS A 22 4.041 7.825 -5.895 1.00 0.00 C ATOM 374 SG CYS A 22 4.739 9.302 -6.701 1.00 0.00 S ATOM 0 H CYS A 22 2.866 5.844 -5.243 1.00 0.00 H new ATOM 0 HA CYS A 22 2.396 8.541 -4.679 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.606 7.634 -4.982 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.199 6.970 -6.552 1.00 0.00 H new ATOM 0 HG CYS A 22 5.783 8.964 -7.397 1.00 0.00 H new ATOM 379 N ARG A 23 1.240 9.677 -6.531 1.00 0.00 N ATOM 380 CA ARG A 23 0.482 10.318 -7.599 1.00 0.00 C ATOM 381 C ARG A 23 1.418 10.960 -8.630 1.00 0.00 C ATOM 382 O ARG A 23 0.970 11.572 -9.597 1.00 0.00 O ATOM 383 CB ARG A 23 -0.480 11.365 -7.030 1.00 0.00 C ATOM 384 CG ARG A 23 0.200 12.586 -6.439 1.00 0.00 C ATOM 385 CD ARG A 23 -0.814 13.653 -6.056 1.00 0.00 C ATOM 386 NE ARG A 23 -1.574 13.307 -4.853 1.00 0.00 N ATOM 387 CZ ARG A 23 -2.880 13.542 -4.702 1.00 0.00 C ATOM 388 NH1 ARG A 23 -3.593 14.023 -5.712 1.00 0.00 N ATOM 389 NH2 ARG A 23 -3.473 13.290 -3.540 1.00 0.00 N ATOM 0 H ARG A 23 1.329 10.229 -5.678 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.102 9.547 -8.101 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.156 11.688 -7.822 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.093 10.897 -6.260 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.774 12.295 -5.560 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.907 12.996 -7.160 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.296 14.598 -5.894 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.505 13.806 -6.885 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.076 12.859 -4.084 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.144 14.215 -6.608 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.590 14.201 -5.593 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.931 12.916 -2.761 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.471 13.470 -3.427 1.00 0.00 H new ATOM 403 N LYS A 24 2.721 10.810 -8.417 1.00 0.00 N ATOM 404 CA LYS A 24 3.718 11.366 -9.321 1.00 0.00 C ATOM 405 C LYS A 24 4.221 10.282 -10.279 1.00 0.00 C ATOM 406 O LYS A 24 4.175 10.450 -11.495 1.00 0.00 O ATOM 407 CB LYS A 24 4.882 11.958 -8.518 1.00 0.00 C ATOM 408 CG LYS A 24 4.453 13.002 -7.502 1.00 0.00 C ATOM 409 CD LYS A 24 4.149 14.341 -8.151 1.00 0.00 C ATOM 410 CE LYS A 24 5.411 14.970 -8.719 1.00 0.00 C ATOM 411 NZ LYS A 24 5.162 16.321 -9.284 1.00 0.00 N ATOM 0 H LYS A 24 3.112 10.305 -7.621 1.00 0.00 H new ATOM 0 HA LYS A 24 3.262 12.162 -9.909 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.402 11.152 -8.000 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.597 12.407 -9.208 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.569 12.648 -6.971 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.241 13.130 -6.760 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.416 14.206 -8.946 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.703 15.012 -7.417 1.00 0.00 H new ATOM 0 HE2 LYS A 24 6.164 15.040 -7.934 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.819 14.323 -9.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.051 16.710 -9.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.463 16.253 -10.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.798 16.948 -8.538 1.00 0.00 H new ATOM 425 N CYS A 25 4.682 9.163 -9.721 1.00 0.00 N ATOM 426 CA CYS A 25 5.148 8.042 -10.536 1.00 0.00 C ATOM 427 C CYS A 25 4.020 7.065 -10.767 1.00 0.00 C ATOM 428 O CYS A 25 3.787 6.588 -11.877 1.00 0.00 O ATOM 429 CB CYS A 25 6.260 7.235 -9.845 1.00 0.00 C ATOM 430 SG CYS A 25 7.567 8.188 -9.029 1.00 0.00 S ATOM 0 H CYS A 25 4.743 9.009 -8.715 1.00 0.00 H new ATOM 0 HA CYS A 25 5.520 8.481 -11.462 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.798 6.585 -9.102 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.724 6.588 -10.589 1.00 0.00 H new ATOM 0 HG CYS A 25 7.525 7.974 -7.747 1.00 0.00 H new ATOM 435 N GLY A 26 3.306 6.799 -9.693 1.00 0.00 N ATOM 436 CA GLY A 26 2.543 5.586 -9.599 1.00 0.00 C ATOM 437 C GLY A 26 3.328 4.557 -8.814 1.00 0.00 C ATOM 438 O GLY A 26 3.093 3.352 -8.919 1.00 0.00 O ATOM 0 H GLY A 26 3.242 7.409 -8.878 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.588 5.781 -9.111 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.319 5.206 -10.596 1.00 0.00 H new ATOM 442 N ALA A 27 4.284 5.058 -8.034 1.00 0.00 N ATOM 443 CA ALA A 27 5.146 4.225 -7.209 1.00 0.00 C ATOM 444 C ALA A 27 4.433 3.810 -5.937 1.00 0.00 C ATOM 445 O ALA A 27 4.074 4.653 -5.115 1.00 0.00 O ATOM 446 CB ALA A 27 6.432 4.974 -6.863 1.00 0.00 C ATOM 0 H ALA A 27 4.480 6.056 -7.959 1.00 0.00 H new ATOM 0 HA ALA A 27 5.397 3.328 -7.776 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.068 4.339 -6.246 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.960 5.233 -7.781 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.187 5.884 -6.316 1.00 0.00 H new ATOM 452 N LEU A 28 4.236 2.519 -5.779 1.00 0.00 N ATOM 453 CA LEU A 28 3.544 1.999 -4.619 1.00 0.00 C ATOM 454 C LEU A 28 4.520 1.831 -3.465 1.00 0.00 C ATOM 455 O LEU A 28 5.534 1.140 -3.588 1.00 0.00 O ATOM 456 CB LEU A 28 2.860 0.672 -4.949 1.00 0.00 C ATOM 457 CG LEU A 28 1.974 0.703 -6.196 1.00 0.00 C ATOM 458 CD1 LEU A 28 2.712 0.130 -7.396 1.00 0.00 C ATOM 459 CD2 LEU A 28 0.672 -0.044 -5.950 1.00 0.00 C ATOM 0 H LEU A 28 4.546 1.808 -6.441 1.00 0.00 H new ATOM 0 HA LEU A 28 2.772 2.709 -4.322 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.625 -0.092 -5.083 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.253 0.370 -4.096 1.00 0.00 H new ATOM 0 HG LEU A 28 1.730 1.742 -6.416 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.063 0.162 -8.271 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.609 0.720 -7.587 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.994 -0.903 -7.191 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.057 -0.009 -6.849 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.890 -1.082 -5.699 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.135 0.424 -5.125 1.00 0.00 H new ATOM 471 N ASN A 29 4.224 2.483 -2.354 1.00 0.00 N ATOM 472 CA ASN A 29 5.095 2.448 -1.200 1.00 0.00 C ATOM 473 C ASN A 29 4.396 1.748 -0.052 1.00 0.00 C ATOM 474 O ASN A 29 3.162 1.734 0.015 1.00 0.00 O ATOM 475 CB ASN A 29 5.492 3.867 -0.789 1.00 0.00 C ATOM 476 CG ASN A 29 6.417 4.522 -1.793 1.00 0.00 C ATOM 477 OD1 ASN A 29 7.632 4.462 -1.659 1.00 0.00 O ATOM 478 ND2 ASN A 29 5.856 5.146 -2.817 1.00 0.00 N ATOM 0 H ASN A 29 3.382 3.045 -2.230 1.00 0.00 H new ATOM 0 HA ASN A 29 6.000 1.897 -1.457 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.594 4.474 -0.677 1.00 0.00 H new ATOM 0 HB3 ASN A 29 5.980 3.837 0.185 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.440 5.595 -3.523 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.840 5.178 -2.900 1.00 0.00 H new ATOM 485 N PRO A 30 5.163 1.143 0.859 1.00 0.00 N ATOM 486 CA PRO A 30 4.595 0.469 2.018 1.00 0.00 C ATOM 487 C PRO A 30 3.877 1.451 2.934 1.00 0.00 C ATOM 488 O PRO A 30 4.179 2.644 2.934 1.00 0.00 O ATOM 489 CB PRO A 30 5.806 -0.152 2.720 1.00 0.00 C ATOM 490 CG PRO A 30 6.984 0.612 2.224 1.00 0.00 C ATOM 491 CD PRO A 30 6.636 1.073 0.834 1.00 0.00 C ATOM 0 HA PRO A 30 3.846 -0.272 1.739 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.715 -0.074 3.803 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.897 -1.212 2.483 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.197 1.461 2.873 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.877 -0.014 2.214 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.081 2.042 0.608 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.993 0.374 0.077 1.00 0.00 H new ATOM 499 N ILE A 31 2.932 0.946 3.712 1.00 0.00 N ATOM 500 CA ILE A 31 2.148 1.780 4.622 1.00 0.00 C ATOM 501 C ILE A 31 3.043 2.428 5.688 1.00 0.00 C ATOM 502 O ILE A 31 2.632 3.360 6.376 1.00 0.00 O ATOM 503 CB ILE A 31 1.023 0.969 5.314 1.00 0.00 C ATOM 504 CG1 ILE A 31 1.582 -0.015 6.364 1.00 0.00 C ATOM 505 CG2 ILE A 31 0.194 0.224 4.275 1.00 0.00 C ATOM 506 CD1 ILE A 31 2.331 -1.201 5.790 1.00 0.00 C ATOM 0 H ILE A 31 2.685 -0.043 3.734 1.00 0.00 H new ATOM 0 HA ILE A 31 1.690 2.563 4.018 1.00 0.00 H new ATOM 0 HB ILE A 31 0.384 1.678 5.841 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.250 0.529 7.032 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.755 -0.385 6.971 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.593 -0.342 4.775 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.255 0.940 3.586 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.836 -0.460 3.720 1.00 0.00 H new ATOM 0 HD11 ILE A 31 2.686 -1.835 6.602 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.665 -1.775 5.146 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.182 -0.847 5.208 1.00 0.00 H new ATOM 518 N ARG A 32 4.268 1.920 5.811 1.00 0.00 N ATOM 519 CA ARG A 32 5.232 2.445 6.771 1.00 0.00 C ATOM 520 C ARG A 32 6.017 3.608 6.169 1.00 0.00 C ATOM 521 O ARG A 32 6.413 4.534 6.879 1.00 0.00 O ATOM 522 CB ARG A 32 6.214 1.351 7.197 1.00 0.00 C ATOM 523 CG ARG A 32 5.555 0.068 7.671 1.00 0.00 C ATOM 524 CD ARG A 32 4.740 0.280 8.939 1.00 0.00 C ATOM 525 NE ARG A 32 4.223 -0.984 9.459 1.00 0.00 N ATOM 526 CZ ARG A 32 3.472 -1.100 10.552 1.00 0.00 C ATOM 527 NH1 ARG A 32 3.099 -0.025 11.234 1.00 0.00 N ATOM 528 NH2 ARG A 32 3.086 -2.303 10.953 1.00 0.00 N ATOM 0 H ARG A 32 4.616 1.140 5.253 1.00 0.00 H new ATOM 0 HA ARG A 32 4.677 2.797 7.640 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.869 1.120 6.357 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.846 1.738 7.997 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.907 -0.319 6.884 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.320 -0.686 7.854 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.360 0.760 9.696 1.00 0.00 H new ATOM 0 HD3 ARG A 32 3.911 0.956 8.731 1.00 0.00 H new ATOM 0 HE ARG A 32 4.454 -1.837 8.949 1.00 0.00 H new ATOM 0 HH11 ARG A 32 3.388 0.902 10.922 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.523 -0.126 12.070 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.365 -3.130 10.425 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.510 -2.401 11.789 1.00 0.00 H new ATOM 542 N ALA A 33 6.244 3.547 4.858 1.00 0.00 N ATOM 543 CA ALA A 33 7.016 4.568 4.163 1.00 0.00 C ATOM 544 C ALA A 33 6.312 5.904 4.231 1.00 0.00 C ATOM 545 O ALA A 33 5.135 6.008 3.907 1.00 0.00 O ATOM 546 CB ALA A 33 7.241 4.187 2.714 1.00 0.00 C ATOM 0 H ALA A 33 5.902 2.798 4.257 1.00 0.00 H new ATOM 0 HA ALA A 33 7.983 4.646 4.659 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.820 4.966 2.218 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.786 3.244 2.666 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.279 4.076 2.213 1.00 0.00 H new ATOM 552 N THR A 34 7.032 6.924 4.643 1.00 0.00 N ATOM 553 CA THR A 34 6.443 8.235 4.796 1.00 0.00 C ATOM 554 C THR A 34 6.302 8.948 3.453 1.00 0.00 C ATOM 555 O THR A 34 5.471 9.845 3.309 1.00 0.00 O ATOM 556 CB THR A 34 7.260 9.102 5.777 1.00 0.00 C ATOM 557 OG1 THR A 34 6.716 10.427 5.847 1.00 0.00 O ATOM 558 CG2 THR A 34 8.725 9.161 5.361 1.00 0.00 C ATOM 0 H THR A 34 8.023 6.871 4.877 1.00 0.00 H new ATOM 0 HA THR A 34 5.445 8.091 5.209 1.00 0.00 H new ATOM 0 HB THR A 34 7.200 8.642 6.763 1.00 0.00 H new ATOM 0 HG1 THR A 34 7.244 10.965 6.474 1.00 0.00 H new ATOM 0 HG21 THR A 34 9.279 9.778 6.068 1.00 0.00 H new ATOM 0 HG22 THR A 34 9.142 8.154 5.353 1.00 0.00 H new ATOM 0 HG23 THR A 34 8.803 9.593 4.363 1.00 0.00 H new ATOM 566 N LYS A 35 7.086 8.535 2.464 1.00 0.00 N ATOM 567 CA LYS A 35 7.064 9.192 1.170 1.00 0.00 C ATOM 568 C LYS A 35 7.450 8.235 0.053 1.00 0.00 C ATOM 569 O LYS A 35 7.781 7.077 0.296 1.00 0.00 O ATOM 570 CB LYS A 35 7.995 10.406 1.174 1.00 0.00 C ATOM 571 CG LYS A 35 9.459 10.072 1.378 1.00 0.00 C ATOM 572 CD LYS A 35 10.278 11.326 1.640 1.00 0.00 C ATOM 573 CE LYS A 35 11.639 11.001 2.230 1.00 0.00 C ATOM 574 NZ LYS A 35 12.427 12.229 2.524 1.00 0.00 N ATOM 0 H LYS A 35 7.739 7.754 2.535 1.00 0.00 H new ATOM 0 HA LYS A 35 6.044 9.527 0.984 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.884 10.936 0.228 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.678 11.089 1.962 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.564 9.384 2.217 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.844 9.561 0.496 1.00 0.00 H new ATOM 0 HD2 LYS A 35 10.408 11.876 0.708 1.00 0.00 H new ATOM 0 HD3 LYS A 35 9.733 11.979 2.322 1.00 0.00 H new ATOM 0 HE2 LYS A 35 11.509 10.426 3.147 1.00 0.00 H new ATOM 0 HE3 LYS A 35 12.195 10.372 1.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 13.349 11.962 2.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 12.574 12.766 1.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 11.910 12.818 3.207 1.00 0.00 H new ATOM 588 N CYS A 36 7.399 8.742 -1.168 1.00 0.00 N ATOM 589 CA CYS A 36 7.715 7.963 -2.354 1.00 0.00 C ATOM 590 C CYS A 36 9.178 7.541 -2.344 1.00 0.00 C ATOM 591 O CYS A 36 10.059 8.353 -2.086 1.00 0.00 O ATOM 592 CB CYS A 36 7.433 8.806 -3.589 1.00 0.00 C ATOM 593 SG CYS A 36 7.861 8.034 -5.185 1.00 0.00 S ATOM 0 H CYS A 36 7.137 9.708 -1.365 1.00 0.00 H new ATOM 0 HA CYS A 36 7.098 7.065 -2.366 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.373 9.058 -3.600 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.982 9.743 -3.500 1.00 0.00 H new ATOM 0 HG CYS A 36 7.986 8.956 -6.093 1.00 0.00 H new ATOM 598 N ARG A 37 9.435 6.276 -2.625 1.00 0.00 N ATOM 599 CA ARG A 37 10.803 5.782 -2.714 1.00 0.00 C ATOM 600 C ARG A 37 11.440 6.142 -4.058 1.00 0.00 C ATOM 601 O ARG A 37 12.566 5.746 -4.346 1.00 0.00 O ATOM 602 CB ARG A 37 10.835 4.266 -2.468 1.00 0.00 C ATOM 603 CG ARG A 37 9.892 3.473 -3.366 1.00 0.00 C ATOM 604 CD ARG A 37 9.571 2.100 -2.785 1.00 0.00 C ATOM 605 NE ARG A 37 10.753 1.241 -2.700 1.00 0.00 N ATOM 606 CZ ARG A 37 10.709 -0.065 -2.435 1.00 0.00 C ATOM 607 NH1 ARG A 37 9.543 -0.670 -2.242 1.00 0.00 N ATOM 608 NH2 ARG A 37 11.837 -0.761 -2.371 1.00 0.00 N ATOM 0 H ARG A 37 8.718 5.571 -2.796 1.00 0.00 H new ATOM 0 HA ARG A 37 11.395 6.269 -1.939 1.00 0.00 H new ATOM 0 HB2 ARG A 37 11.853 3.905 -2.618 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.578 4.072 -1.427 1.00 0.00 H new ATOM 0 HG2 ARG A 37 8.967 4.033 -3.505 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.344 3.354 -4.351 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.140 2.221 -1.791 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.816 1.614 -3.403 1.00 0.00 H new ATOM 0 HE ARG A 37 11.667 1.668 -2.853 1.00 0.00 H new ATOM 0 HH11 ARG A 37 8.676 -0.135 -2.296 1.00 0.00 H new ATOM 0 HH12 ARG A 37 9.514 -1.669 -2.040 1.00 0.00 H new ATOM 0 HH21 ARG A 37 12.732 -0.297 -2.524 1.00 0.00 H new ATOM 0 HH22 ARG A 37 11.809 -1.760 -2.169 1.00 0.00 H new ATOM 622 N ARG A 38 10.714 6.902 -4.871 1.00 0.00 N ATOM 623 CA ARG A 38 11.244 7.376 -6.153 1.00 0.00 C ATOM 624 C ARG A 38 11.366 8.901 -6.176 1.00 0.00 C ATOM 625 O ARG A 38 12.342 9.439 -6.690 1.00 0.00 O ATOM 626 CB ARG A 38 10.385 6.899 -7.334 1.00 0.00 C ATOM 627 CG ARG A 38 10.691 5.480 -7.800 1.00 0.00 C ATOM 628 CD ARG A 38 10.242 4.443 -6.788 1.00 0.00 C ATOM 629 NE ARG A 38 10.591 3.081 -7.192 1.00 0.00 N ATOM 630 CZ ARG A 38 9.703 2.093 -7.310 1.00 0.00 C ATOM 631 NH1 ARG A 38 8.409 2.345 -7.170 1.00 0.00 N ATOM 632 NH2 ARG A 38 10.104 0.863 -7.603 1.00 0.00 N ATOM 0 H ARG A 38 9.761 7.204 -4.670 1.00 0.00 H new ATOM 0 HA ARG A 38 12.240 6.946 -6.260 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.334 6.957 -7.050 1.00 0.00 H new ATOM 0 HB3 ARG A 38 10.528 7.582 -8.171 1.00 0.00 H new ATOM 0 HG2 ARG A 38 10.195 5.296 -8.753 1.00 0.00 H new ATOM 0 HG3 ARG A 38 11.762 5.378 -7.973 1.00 0.00 H new ATOM 0 HD2 ARG A 38 10.698 4.661 -5.822 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.163 4.514 -6.654 1.00 0.00 H new ATOM 0 HE ARG A 38 11.569 2.875 -7.395 1.00 0.00 H new ATOM 0 HH11 ARG A 38 8.093 3.294 -6.972 1.00 0.00 H new ATOM 0 HH12 ARG A 38 7.730 1.590 -7.260 1.00 0.00 H new ATOM 0 HH21 ARG A 38 11.096 0.669 -7.739 1.00 0.00 H new ATOM 0 HH22 ARG A 38 9.420 0.111 -7.692 1.00 0.00 H new ATOM 646 N CYS A 39 10.384 9.597 -5.609 1.00 0.00 N ATOM 647 CA CYS A 39 10.432 11.059 -5.548 1.00 0.00 C ATOM 648 C CYS A 39 11.032 11.479 -4.230 1.00 0.00 C ATOM 649 O CYS A 39 11.778 12.454 -4.150 1.00 0.00 O ATOM 650 CB CYS A 39 9.041 11.714 -5.617 1.00 0.00 C ATOM 651 SG CYS A 39 8.004 11.300 -7.048 1.00 0.00 S ATOM 0 H CYS A 39 9.553 9.180 -5.189 1.00 0.00 H new ATOM 0 HA CYS A 39 11.020 11.380 -6.408 1.00 0.00 H new ATOM 0 HB2 CYS A 39 8.494 11.444 -4.713 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.175 12.796 -5.597 1.00 0.00 H new ATOM 0 HG CYS A 39 6.990 10.586 -6.657 1.00 0.00 H new ATOM 656 N HIS A 40 10.699 10.705 -3.199 1.00 0.00 N ATOM 657 CA HIS A 40 10.849 11.139 -1.831 1.00 0.00 C ATOM 658 C HIS A 40 9.939 12.332 -1.620 1.00 0.00 C ATOM 659 O HIS A 40 10.325 13.380 -1.109 1.00 0.00 O ATOM 660 CB HIS A 40 12.298 11.441 -1.475 1.00 0.00 C ATOM 661 CG HIS A 40 13.165 10.225 -1.513 1.00 0.00 C ATOM 662 ND1 HIS A 40 14.366 10.165 -2.179 1.00 0.00 N ATOM 663 CD2 HIS A 40 12.991 9.012 -0.945 1.00 0.00 C ATOM 664 CE1 HIS A 40 14.897 8.968 -2.014 1.00 0.00 C ATOM 665 NE2 HIS A 40 14.081 8.248 -1.268 1.00 0.00 N ATOM 0 H HIS A 40 10.319 9.763 -3.299 1.00 0.00 H new ATOM 0 HA HIS A 40 10.558 10.334 -1.156 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.691 12.185 -2.168 1.00 0.00 H new ATOM 0 HB3 HIS A 40 12.339 11.881 -0.479 1.00 0.00 H new ATOM 0 HD2 HIS A 40 12.148 8.702 -0.346 1.00 0.00 H new ATOM 0 HE1 HIS A 40 15.840 8.634 -2.421 1.00 0.00 H new ATOM 0 HE2 HIS A 40 14.236 7.282 -0.979 1.00 0.00 H new ATOM 674 N SER A 41 8.705 12.109 -2.026 1.00 0.00 N ATOM 675 CA SER A 41 7.653 13.085 -1.981 1.00 0.00 C ATOM 676 C SER A 41 6.475 12.410 -1.327 1.00 0.00 C ATOM 677 O SER A 41 6.147 11.268 -1.665 1.00 0.00 O ATOM 678 CB SER A 41 7.296 13.556 -3.394 1.00 0.00 C ATOM 679 OG SER A 41 8.372 14.268 -3.978 1.00 0.00 O ATOM 0 H SER A 41 8.405 11.212 -2.407 1.00 0.00 H new ATOM 0 HA SER A 41 7.957 13.969 -1.421 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.044 12.696 -4.015 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.412 14.192 -3.357 1.00 0.00 H new ATOM 0 HG SER A 41 8.122 14.557 -4.880 1.00 0.00 H new ATOM 685 N THR A 42 5.869 13.077 -0.382 1.00 0.00 N ATOM 686 CA THR A 42 4.858 12.461 0.439 1.00 0.00 C ATOM 687 C THR A 42 3.484 12.536 -0.222 1.00 0.00 C ATOM 688 O THR A 42 2.448 12.499 0.443 1.00 0.00 O ATOM 689 CB THR A 42 4.854 13.129 1.821 1.00 0.00 C ATOM 690 OG1 THR A 42 4.669 14.544 1.681 1.00 0.00 O ATOM 691 CG2 THR A 42 6.179 12.854 2.520 1.00 0.00 C ATOM 0 H THR A 42 6.059 14.054 -0.159 1.00 0.00 H new ATOM 0 HA THR A 42 5.091 11.403 0.558 1.00 0.00 H new ATOM 0 HB THR A 42 4.036 12.721 2.414 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.666 14.963 2.567 1.00 0.00 H new ATOM 0 HG21 THR A 42 6.178 13.328 3.502 1.00 0.00 H new ATOM 0 HG22 THR A 42 6.313 11.778 2.636 1.00 0.00 H new ATOM 0 HG23 THR A 42 6.996 13.259 1.923 1.00 0.00 H new ATOM 699 N ASN A 43 3.491 12.586 -1.549 1.00 0.00 N ATOM 700 CA ASN A 43 2.266 12.686 -2.322 1.00 0.00 C ATOM 701 C ASN A 43 1.810 11.301 -2.748 1.00 0.00 C ATOM 702 O ASN A 43 1.714 10.989 -3.940 1.00 0.00 O ATOM 703 CB ASN A 43 2.482 13.569 -3.553 1.00 0.00 C ATOM 704 CG ASN A 43 1.478 14.699 -3.628 1.00 0.00 C ATOM 705 OD1 ASN A 43 0.342 14.565 -3.174 1.00 0.00 O ATOM 706 ND2 ASN A 43 1.888 15.819 -4.196 1.00 0.00 N ATOM 0 H ASN A 43 4.341 12.558 -2.113 1.00 0.00 H new ATOM 0 HA ASN A 43 1.495 13.140 -1.700 1.00 0.00 H new ATOM 0 HB2 ASN A 43 3.490 13.982 -3.530 1.00 0.00 H new ATOM 0 HB3 ASN A 43 2.408 12.959 -4.453 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.254 16.615 -4.271 1.00 0.00 H new ATOM 0 HD22 ASN A 43 2.838 15.888 -4.560 1.00 0.00 H new ATOM 713 N LEU A 44 1.549 10.463 -1.760 1.00 0.00 N ATOM 714 CA LEU A 44 1.079 9.113 -2.005 1.00 0.00 C ATOM 715 C LEU A 44 -0.403 9.027 -1.695 1.00 0.00 C ATOM 716 O LEU A 44 -0.901 9.732 -0.820 1.00 0.00 O ATOM 717 CB LEU A 44 1.840 8.117 -1.134 1.00 0.00 C ATOM 718 CG LEU A 44 3.342 8.361 -1.030 1.00 0.00 C ATOM 719 CD1 LEU A 44 3.977 7.324 -0.125 1.00 0.00 C ATOM 720 CD2 LEU A 44 3.998 8.347 -2.400 1.00 0.00 C ATOM 0 H LEU A 44 1.656 10.698 -0.773 1.00 0.00 H new ATOM 0 HA LEU A 44 1.251 8.867 -3.053 1.00 0.00 H new ATOM 0 HB2 LEU A 44 1.414 8.137 -0.131 1.00 0.00 H new ATOM 0 HB3 LEU A 44 1.677 7.114 -1.529 1.00 0.00 H new ATOM 0 HG LEU A 44 3.497 9.350 -0.598 1.00 0.00 H new ATOM 0 HD11 LEU A 44 5.049 7.507 -0.058 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.535 7.389 0.869 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.804 6.329 -0.535 1.00 0.00 H new ATOM 0 HD21 LEU A 44 5.068 8.524 -2.293 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.836 7.378 -2.871 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.561 9.130 -3.020 1.00 0.00 H new ATOM 732 N ARG A 45 -1.102 8.167 -2.406 1.00 0.00 N ATOM 733 CA ARG A 45 -2.523 7.984 -2.176 1.00 0.00 C ATOM 734 C ARG A 45 -2.794 6.551 -1.734 1.00 0.00 C ATOM 735 O ARG A 45 -2.509 5.598 -2.460 1.00 0.00 O ATOM 736 CB ARG A 45 -3.339 8.362 -3.426 1.00 0.00 C ATOM 737 CG ARG A 45 -3.033 7.534 -4.665 1.00 0.00 C ATOM 738 CD ARG A 45 -2.741 8.414 -5.872 1.00 0.00 C ATOM 739 NE ARG A 45 -2.498 7.621 -7.082 1.00 0.00 N ATOM 740 CZ ARG A 45 -2.451 8.124 -8.319 1.00 0.00 C ATOM 741 NH1 ARG A 45 -2.673 9.414 -8.528 1.00 0.00 N ATOM 742 NH2 ARG A 45 -2.194 7.332 -9.352 1.00 0.00 N ATOM 0 H ARG A 45 -0.712 7.584 -3.147 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.842 8.653 -1.376 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.399 8.263 -3.193 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -3.160 9.412 -3.655 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.176 6.889 -4.469 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -3.879 6.883 -4.886 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -3.581 9.087 -6.042 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.870 9.037 -5.665 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.355 6.617 -6.971 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -2.881 10.030 -7.742 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -2.635 9.791 -9.475 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.032 6.336 -9.203 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.159 7.719 -10.295 1.00 0.00 H new ATOM 756 N LEU A 46 -3.291 6.402 -0.514 1.00 0.00 N ATOM 757 CA LEU A 46 -3.598 5.087 0.030 1.00 0.00 C ATOM 758 C LEU A 46 -4.825 4.537 -0.674 1.00 0.00 C ATOM 759 O LEU A 46 -5.897 5.145 -0.636 1.00 0.00 O ATOM 760 CB LEU A 46 -3.806 5.178 1.556 1.00 0.00 C ATOM 761 CG LEU A 46 -3.945 3.845 2.322 1.00 0.00 C ATOM 762 CD1 LEU A 46 -5.371 3.317 2.269 1.00 0.00 C ATOM 763 CD2 LEU A 46 -2.986 2.801 1.777 1.00 0.00 C ATOM 0 H LEU A 46 -3.490 7.177 0.119 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.765 4.405 -0.142 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -2.966 5.728 1.981 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -4.701 5.771 1.742 1.00 0.00 H new ATOM 0 HG LEU A 46 -3.693 4.045 3.363 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -5.432 2.378 2.818 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.046 4.045 2.719 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -5.659 3.149 1.231 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -3.105 1.872 2.334 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -3.203 2.623 0.724 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.962 3.158 1.881 1.00 0.00 H new ATOM 775 N LYS A 47 -4.652 3.412 -1.346 1.00 0.00 N ATOM 776 CA LYS A 47 -5.732 2.808 -2.100 1.00 0.00 C ATOM 777 C LYS A 47 -6.795 2.279 -1.153 1.00 0.00 C ATOM 778 O LYS A 47 -6.546 1.352 -0.382 1.00 0.00 O ATOM 779 CB LYS A 47 -5.205 1.685 -2.991 1.00 0.00 C ATOM 780 CG LYS A 47 -4.073 2.123 -3.909 1.00 0.00 C ATOM 781 CD LYS A 47 -3.673 1.024 -4.882 1.00 0.00 C ATOM 782 CE LYS A 47 -4.575 0.988 -6.110 1.00 0.00 C ATOM 783 NZ LYS A 47 -5.982 0.609 -5.794 1.00 0.00 N ATOM 0 H LYS A 47 -3.771 2.899 -1.384 1.00 0.00 H new ATOM 0 HA LYS A 47 -6.178 3.569 -2.740 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -4.857 0.866 -2.362 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -6.024 1.297 -3.596 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.380 3.008 -4.467 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.209 2.409 -3.309 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -2.640 1.177 -5.196 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -3.713 0.060 -4.375 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.568 1.968 -6.587 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -4.168 0.279 -6.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.428 0.195 -6.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.989 -0.088 -5.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.512 1.455 -5.502 1.00 0.00 H new