USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 158 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: B 26 CYS SG : rot -149:sc= 0.392 USER MOD Set 1.2: B 29 CYS SG : rot -160:sc= -0.641 USER MOD Set 1.3: B 34 HIS :FLIP no HD1:sc= -0.846 F(o=-1.8,f=-0.87) USER MOD Set 1.4: B 39 CYS SG : rot -156:sc= 0.229 USER MOD Single : B 25 GLN :FLIP amide:sc= 0 F(o=-0.59,f=0) USER MOD Single : B 28 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 LYS NZ :NH3+ 178:sc= 0.614 (180deg=0.602) USER MOD Single : B 32 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0542) USER MOD Single : B 37 LYS NZ :NH3+ 169:sc= 0.909 (180deg=0.857) USER MOD Single : B 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 311 N ARG B 23 8.993 1.932 1.023 1.00 0.00 N ATOM 312 CA ARG B 23 8.638 3.227 1.579 1.00 0.00 C ATOM 313 C ARG B 23 7.469 3.867 0.827 1.00 0.00 C ATOM 314 O ARG B 23 6.353 3.884 1.334 1.00 0.00 O ATOM 315 CB ARG B 23 9.908 4.098 1.591 1.00 0.00 C ATOM 316 CG ARG B 23 9.667 5.558 1.986 1.00 0.00 C ATOM 317 CD ARG B 23 9.175 5.750 3.417 1.00 0.00 C ATOM 318 NE ARG B 23 10.239 5.625 4.423 1.00 0.00 N ATOM 319 CZ ARG B 23 10.330 4.669 5.361 1.00 0.00 C ATOM 320 NH1 ARG B 23 9.688 3.500 5.232 1.00 0.00 N ATOM 321 NH2 ARG B 23 11.069 4.908 6.451 1.00 0.00 N ATOM 0 HA ARG B 23 8.278 3.117 2.602 1.00 0.00 H new ATOM 0 HB2 ARG B 23 10.628 3.661 2.283 1.00 0.00 H new ATOM 0 HB3 ARG B 23 10.362 4.072 0.600 1.00 0.00 H new ATOM 0 HG2 ARG B 23 10.595 6.115 1.856 1.00 0.00 H new ATOM 0 HG3 ARG B 23 8.937 5.991 1.302 1.00 0.00 H new ATOM 0 HD2 ARG B 23 8.715 6.734 3.506 1.00 0.00 H new ATOM 0 HD3 ARG B 23 8.398 5.015 3.628 1.00 0.00 H new ATOM 0 HE ARG B 23 10.976 6.330 4.407 1.00 0.00 H new ATOM 0 HH11 ARG B 23 9.115 3.321 4.407 1.00 0.00 H new ATOM 0 HH12 ARG B 23 9.773 2.789 5.958 1.00 0.00 H new ATOM 0 HH21 ARG B 23 11.549 5.802 6.556 1.00 0.00 H new ATOM 0 HH22 ARG B 23 11.152 4.196 7.177 1.00 0.00 H new ATOM 335 N ASP B 24 7.738 4.397 -0.366 1.00 0.00 N ATOM 336 CA ASP B 24 6.816 5.169 -1.182 1.00 0.00 C ATOM 337 C ASP B 24 5.579 4.376 -1.611 1.00 0.00 C ATOM 338 O ASP B 24 4.456 4.845 -1.441 1.00 0.00 O ATOM 339 CB ASP B 24 7.572 5.659 -2.425 1.00 0.00 C ATOM 340 CG ASP B 24 8.770 6.529 -2.056 1.00 0.00 C ATOM 341 OD1 ASP B 24 9.842 5.940 -1.790 1.00 0.00 O ATOM 342 OD2 ASP B 24 8.589 7.765 -2.038 1.00 0.00 O ATOM 0 H ASP B 24 8.652 4.291 -0.807 1.00 0.00 H new ATOM 0 HA ASP B 24 6.453 6.001 -0.579 1.00 0.00 H new ATOM 0 HB2 ASP B 24 7.911 4.801 -3.005 1.00 0.00 H new ATOM 0 HB3 ASP B 24 6.894 6.226 -3.062 1.00 0.00 H new ATOM 347 N GLN B 25 5.794 3.199 -2.210 1.00 0.00 N ATOM 348 CA GLN B 25 4.749 2.440 -2.886 1.00 0.00 C ATOM 349 C GLN B 25 3.723 1.802 -1.950 1.00 0.00 C ATOM 350 O GLN B 25 3.990 1.578 -0.770 1.00 0.00 O ATOM 351 CB GLN B 25 5.369 1.346 -3.762 1.00 0.00 C ATOM 352 CG GLN B 25 6.603 1.821 -4.541 1.00 0.00 C ATOM 353 CD GLN B 25 6.896 0.977 -5.784 1.00 0.00 C ATOM 354 OE1 GLN B 25 6.355 -0.241 -5.857 1.00 0.00 O flip ATOM 355 NE2 GLN B 25 7.618 1.426 -6.672 1.00 0.00 N flip ATOM 0 H GLN B 25 6.708 2.747 -2.236 1.00 0.00 H new ATOM 0 HA GLN B 25 4.211 3.171 -3.490 1.00 0.00 H new ATOM 0 HB2 GLN B 25 5.648 0.501 -3.133 1.00 0.00 H new ATOM 0 HB3 GLN B 25 4.619 0.986 -4.466 1.00 0.00 H new ATOM 0 HG2 GLN B 25 6.457 2.859 -4.841 1.00 0.00 H new ATOM 0 HG3 GLN B 25 7.471 1.798 -3.882 1.00 0.00 H new ATOM 0 HE21 GLN B 25 8.014 2.362 -6.583 1.00 0.00 H new ATOM 0 HE22 GLN B 25 7.820 0.863 -7.498 1.00 0.00 H new ATOM 364 N CYS B 26 2.562 1.458 -2.526 1.00 0.00 N ATOM 365 CA CYS B 26 1.544 0.649 -1.876 1.00 0.00 C ATOM 366 C CYS B 26 2.074 -0.765 -1.676 1.00 0.00 C ATOM 367 O CYS B 26 2.425 -1.449 -2.636 1.00 0.00 O ATOM 368 CB CYS B 26 0.253 0.619 -2.700 1.00 0.00 C ATOM 369 SG CYS B 26 -0.957 -0.575 -2.061 1.00 0.00 S ATOM 0 H CYS B 26 2.309 1.743 -3.472 1.00 0.00 H new ATOM 0 HA CYS B 26 1.311 1.093 -0.908 1.00 0.00 H new ATOM 0 HB2 CYS B 26 -0.193 1.614 -2.706 1.00 0.00 H new ATOM 0 HB3 CYS B 26 0.492 0.370 -3.734 1.00 0.00 H new ATOM 0 HG CYS B 26 -1.665 -1.044 -3.045 1.00 0.00 H new ATOM 374 N ALA B 27 2.122 -1.199 -0.417 1.00 0.00 N ATOM 375 CA ALA B 27 2.700 -2.469 -0.024 1.00 0.00 C ATOM 376 C ALA B 27 1.715 -3.629 -0.174 1.00 0.00 C ATOM 377 O ALA B 27 1.545 -4.435 0.739 1.00 0.00 O ATOM 378 CB ALA B 27 3.170 -2.338 1.415 1.00 0.00 C ATOM 0 H ALA B 27 1.752 -0.663 0.368 1.00 0.00 H new ATOM 0 HA ALA B 27 3.537 -2.701 -0.683 1.00 0.00 H new ATOM 0 HB1 ALA B 27 3.611 -3.280 1.741 1.00 0.00 H new ATOM 0 HB2 ALA B 27 3.915 -1.545 1.484 1.00 0.00 H new ATOM 0 HB3 ALA B 27 2.321 -2.094 2.054 1.00 0.00 H new ATOM 384 N TYR B 28 1.055 -3.715 -1.328 1.00 0.00 N ATOM 385 CA TYR B 28 0.011 -4.694 -1.569 1.00 0.00 C ATOM 386 C TYR B 28 -0.127 -4.858 -3.071 1.00 0.00 C ATOM 387 O TYR B 28 -0.045 -5.963 -3.605 1.00 0.00 O ATOM 388 CB TYR B 28 -1.301 -4.195 -0.944 1.00 0.00 C ATOM 389 CG TYR B 28 -2.367 -5.262 -0.797 1.00 0.00 C ATOM 390 CD1 TYR B 28 -2.288 -6.191 0.257 1.00 0.00 C ATOM 391 CD2 TYR B 28 -3.439 -5.329 -1.706 1.00 0.00 C ATOM 392 CE1 TYR B 28 -3.282 -7.174 0.408 1.00 0.00 C ATOM 393 CE2 TYR B 28 -4.432 -6.312 -1.556 1.00 0.00 C ATOM 394 CZ TYR B 28 -4.361 -7.227 -0.493 1.00 0.00 C ATOM 395 OH TYR B 28 -5.343 -8.160 -0.332 1.00 0.00 O ATOM 0 H TYR B 28 1.235 -3.101 -2.123 1.00 0.00 H new ATOM 0 HA TYR B 28 0.254 -5.656 -1.119 1.00 0.00 H new ATOM 0 HB2 TYR B 28 -1.085 -3.776 0.039 1.00 0.00 H new ATOM 0 HB3 TYR B 28 -1.697 -3.385 -1.556 1.00 0.00 H new ATOM 0 HD1 TYR B 28 -1.462 -6.149 0.952 1.00 0.00 H new ATOM 0 HD2 TYR B 28 -3.499 -4.623 -2.521 1.00 0.00 H new ATOM 0 HE1 TYR B 28 -3.217 -7.888 1.216 1.00 0.00 H new ATOM 0 HE2 TYR B 28 -5.250 -6.364 -2.259 1.00 0.00 H new ATOM 0 HH TYR B 28 -6.012 -8.056 -1.040 1.00 0.00 H new ATOM 405 N CYS B 29 -0.322 -3.717 -3.732 1.00 0.00 N ATOM 406 CA CYS B 29 -0.687 -3.612 -5.124 1.00 0.00 C ATOM 407 C CYS B 29 0.227 -2.667 -5.908 1.00 0.00 C ATOM 408 O CYS B 29 0.258 -2.741 -7.135 1.00 0.00 O ATOM 409 CB CYS B 29 -2.151 -3.190 -5.182 1.00 0.00 C ATOM 410 SG CYS B 29 -2.527 -1.433 -5.365 1.00 0.00 S ATOM 0 H CYS B 29 -0.223 -2.807 -3.282 1.00 0.00 H new ATOM 0 HA CYS B 29 -0.557 -4.578 -5.612 1.00 0.00 H new ATOM 0 HB2 CYS B 29 -2.617 -3.718 -6.014 1.00 0.00 H new ATOM 0 HB3 CYS B 29 -2.635 -3.541 -4.270 1.00 0.00 H new ATOM 0 HG CYS B 29 -3.748 -1.208 -4.981 1.00 0.00 H new ATOM 415 N LYS B 30 0.989 -1.814 -5.209 1.00 0.00 N ATOM 416 CA LYS B 30 1.988 -0.929 -5.799 1.00 0.00 C ATOM 417 C LYS B 30 1.357 0.017 -6.836 1.00 0.00 C ATOM 418 O LYS B 30 1.890 0.184 -7.932 1.00 0.00 O ATOM 419 CB LYS B 30 3.167 -1.736 -6.384 1.00 0.00 C ATOM 420 CG LYS B 30 3.951 -2.616 -5.392 1.00 0.00 C ATOM 421 CD LYS B 30 3.269 -3.902 -4.896 1.00 0.00 C ATOM 422 CE LYS B 30 2.885 -4.879 -6.013 1.00 0.00 C ATOM 423 NZ LYS B 30 2.222 -6.079 -5.471 1.00 0.00 N ATOM 0 H LYS B 30 0.922 -1.723 -4.195 1.00 0.00 H new ATOM 0 HA LYS B 30 2.393 -0.300 -5.006 1.00 0.00 H new ATOM 0 HB2 LYS B 30 2.783 -2.375 -7.179 1.00 0.00 H new ATOM 0 HB3 LYS B 30 3.864 -1.037 -6.846 1.00 0.00 H new ATOM 0 HG2 LYS B 30 4.895 -2.894 -5.861 1.00 0.00 H new ATOM 0 HG3 LYS B 30 4.195 -2.007 -4.522 1.00 0.00 H new ATOM 0 HD2 LYS B 30 3.936 -4.409 -4.199 1.00 0.00 H new ATOM 0 HD3 LYS B 30 2.371 -3.633 -4.339 1.00 0.00 H new ATOM 0 HE2 LYS B 30 2.221 -4.383 -6.721 1.00 0.00 H new ATOM 0 HE3 LYS B 30 3.778 -5.172 -6.565 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 1.944 -6.705 -6.253 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 2.878 -6.583 -4.840 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 1.376 -5.797 -4.936 1.00 0.00 H new ATOM 437 N GLU B 31 0.217 0.632 -6.491 1.00 0.00 N ATOM 438 CA GLU B 31 -0.557 1.473 -7.400 1.00 0.00 C ATOM 439 C GLU B 31 0.065 2.854 -7.621 1.00 0.00 C ATOM 440 O GLU B 31 1.021 3.269 -6.967 1.00 0.00 O ATOM 441 CB GLU B 31 -1.992 1.681 -6.868 1.00 0.00 C ATOM 442 CG GLU B 31 -3.099 1.173 -7.809 1.00 0.00 C ATOM 443 CD GLU B 31 -3.257 1.932 -9.122 1.00 0.00 C ATOM 444 OE1 GLU B 31 -2.368 1.780 -9.987 1.00 0.00 O ATOM 445 OE2 GLU B 31 -4.267 2.660 -9.239 1.00 0.00 O ATOM 0 H GLU B 31 -0.194 0.555 -5.561 1.00 0.00 H new ATOM 0 HA GLU B 31 -0.565 0.940 -8.351 1.00 0.00 H new ATOM 0 HB2 GLU B 31 -2.087 1.174 -5.908 1.00 0.00 H new ATOM 0 HB3 GLU B 31 -2.148 2.744 -6.684 1.00 0.00 H new ATOM 0 HG2 GLU B 31 -2.902 0.126 -8.038 1.00 0.00 H new ATOM 0 HG3 GLU B 31 -4.048 1.209 -7.274 1.00 0.00 H new ATOM 452 N LYS B 32 -0.600 3.551 -8.541 1.00 0.00 N ATOM 453 CA LYS B 32 -0.584 4.926 -8.947 1.00 0.00 C ATOM 454 C LYS B 32 -0.160 5.876 -7.828 1.00 0.00 C ATOM 455 O LYS B 32 0.878 6.526 -7.936 1.00 0.00 O ATOM 456 CB LYS B 32 -2.061 5.093 -9.326 1.00 0.00 C ATOM 457 CG LYS B 32 -2.534 6.467 -9.727 1.00 0.00 C ATOM 458 CD LYS B 32 -4.067 6.382 -9.802 1.00 0.00 C ATOM 459 CE LYS B 32 -4.699 7.694 -10.278 1.00 0.00 C ATOM 460 NZ LYS B 32 -4.336 8.007 -11.672 1.00 0.00 N ATOM 0 H LYS B 32 -1.282 3.052 -9.111 1.00 0.00 H new ATOM 0 HA LYS B 32 0.131 5.160 -9.736 1.00 0.00 H new ATOM 0 HB2 LYS B 32 -2.274 4.412 -10.150 1.00 0.00 H new ATOM 0 HB3 LYS B 32 -2.663 4.766 -8.478 1.00 0.00 H new ATOM 0 HG2 LYS B 32 -2.220 7.216 -9.000 1.00 0.00 H new ATOM 0 HG3 LYS B 32 -2.112 6.760 -10.688 1.00 0.00 H new ATOM 0 HD2 LYS B 32 -4.351 5.577 -10.480 1.00 0.00 H new ATOM 0 HD3 LYS B 32 -4.463 6.126 -8.819 1.00 0.00 H new ATOM 0 HE2 LYS B 32 -5.783 7.626 -10.192 1.00 0.00 H new ATOM 0 HE3 LYS B 32 -4.378 8.508 -9.628 1.00 0.00 H new ATOM 0 HZ1 LYS B 32 -4.900 8.815 -12.005 1.00 0.00 H new ATOM 0 HZ2 LYS B 32 -3.325 8.247 -11.722 1.00 0.00 H new ATOM 0 HZ3 LYS B 32 -4.526 7.181 -12.274 1.00 0.00 H new ATOM 474 N GLY B 33 -0.987 5.993 -6.781 1.00 0.00 N ATOM 475 CA GLY B 33 -0.792 7.015 -5.765 1.00 0.00 C ATOM 476 C GLY B 33 -1.695 6.843 -4.548 1.00 0.00 C ATOM 477 O GLY B 33 -2.617 7.627 -4.335 1.00 0.00 O ATOM 0 H GLY B 33 -1.794 5.390 -6.622 1.00 0.00 H new ATOM 0 HA2 GLY B 33 0.248 7.000 -5.441 1.00 0.00 H new ATOM 0 HA3 GLY B 33 -0.974 7.995 -6.207 1.00 0.00 H new ATOM 481 N HIS B 34 -1.388 5.829 -3.738 1.00 0.00 N ATOM 482 CA HIS B 34 -1.948 5.616 -2.408 1.00 0.00 C ATOM 483 C HIS B 34 -0.950 4.754 -1.622 1.00 0.00 C ATOM 484 O HIS B 34 0.230 4.721 -1.973 1.00 0.00 O ATOM 485 CB HIS B 34 -3.387 5.064 -2.459 1.00 0.00 C ATOM 486 CG HIS B 34 -3.547 3.696 -3.074 1.00 0.00 C ATOM 487 ND1 HIS B 34 -2.956 2.499 -2.788 1.00 0.00 N flip ATOM 488 CD2 HIS B 34 -4.419 3.387 -4.095 1.00 0.00 C flip ATOM 489 CE1 HIS B 34 -3.404 1.422 -3.532 1.00 0.00 C flip ATOM 490 NE2 HIS B 34 -4.255 2.075 -4.340 1.00 0.00 N flip ATOM 0 H HIS B 34 -0.717 5.108 -4.003 1.00 0.00 H new ATOM 0 HA HIS B 34 -2.071 6.561 -1.879 1.00 0.00 H new ATOM 0 HB2 HIS B 34 -3.779 5.032 -1.443 1.00 0.00 H new ATOM 0 HB3 HIS B 34 -4.005 5.767 -3.018 1.00 0.00 H new ATOM 0 HD2 HIS B 34 -5.097 4.062 -4.597 1.00 0.00 H new ATOM 0 HE1 HIS B 34 -3.147 0.374 -3.479 1.00 0.00 H new ATOM 0 HE2 HIS B 34 -4.749 1.602 -5.097 1.00 0.00 H new ATOM 498 N TRP B 35 -1.400 4.060 -0.569 1.00 0.00 N ATOM 499 CA TRP B 35 -0.548 3.206 0.245 1.00 0.00 C ATOM 500 C TRP B 35 -1.250 1.907 0.653 1.00 0.00 C ATOM 501 O TRP B 35 -2.440 1.759 0.398 1.00 0.00 O ATOM 502 CB TRP B 35 -0.084 4.029 1.439 1.00 0.00 C ATOM 503 CG TRP B 35 1.382 4.119 1.674 1.00 0.00 C ATOM 504 CD1 TRP B 35 2.390 3.916 0.796 1.00 0.00 C ATOM 505 CD2 TRP B 35 2.010 4.463 2.927 1.00 0.00 C ATOM 506 NE1 TRP B 35 3.595 4.039 1.446 1.00 0.00 N ATOM 507 CE2 TRP B 35 3.418 4.367 2.772 1.00 0.00 C ATOM 508 CE3 TRP B 35 1.512 4.869 4.175 1.00 0.00 C ATOM 509 CZ2 TRP B 35 4.299 4.605 3.831 1.00 0.00 C ATOM 510 CZ3 TRP B 35 2.379 5.135 5.238 1.00 0.00 C ATOM 511 CH2 TRP B 35 3.766 4.962 5.083 1.00 0.00 C ATOM 0 H TRP B 35 -2.372 4.080 -0.262 1.00 0.00 H new ATOM 0 HA TRP B 35 0.318 2.879 -0.331 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -0.470 5.042 1.322 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -0.545 3.614 2.335 1.00 0.00 H new ATOM 0 HD1 TRP B 35 2.267 3.692 -0.253 1.00 0.00 H new ATOM 0 HE1 TRP B 35 4.504 3.905 1.003 1.00 0.00 H new ATOM 0 HE3 TRP B 35 0.447 4.977 4.315 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 5.366 4.517 3.691 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 1.982 5.475 6.183 1.00 0.00 H new ATOM 0 HH2 TRP B 35 4.424 5.104 5.928 1.00 0.00 H new ATOM 522 N ALA B 36 -0.534 0.983 1.316 1.00 0.00 N ATOM 523 CA ALA B 36 -1.140 -0.228 1.888 1.00 0.00 C ATOM 524 C ALA B 36 -2.118 0.176 2.986 1.00 0.00 C ATOM 525 O ALA B 36 -3.145 -0.466 3.195 1.00 0.00 O ATOM 526 CB ALA B 36 -0.074 -1.189 2.431 1.00 0.00 C ATOM 0 H ALA B 36 0.472 1.054 1.469 1.00 0.00 H new ATOM 0 HA ALA B 36 -1.675 -0.759 1.101 1.00 0.00 H new ATOM 0 HB1 ALA B 36 -0.558 -2.073 2.846 1.00 0.00 H new ATOM 0 HB2 ALA B 36 0.593 -1.487 1.622 1.00 0.00 H new ATOM 0 HB3 ALA B 36 0.502 -0.691 3.211 1.00 0.00 H new ATOM 532 N LYS B 37 -1.788 1.292 3.638 1.00 0.00 N ATOM 533 CA LYS B 37 -2.595 2.039 4.571 1.00 0.00 C ATOM 534 C LYS B 37 -3.994 2.287 4.013 1.00 0.00 C ATOM 535 O LYS B 37 -4.998 2.100 4.698 1.00 0.00 O ATOM 536 CB LYS B 37 -1.866 3.376 4.751 1.00 0.00 C ATOM 537 CG LYS B 37 -2.339 4.204 5.934 1.00 0.00 C ATOM 538 CD LYS B 37 -3.530 5.136 5.650 1.00 0.00 C ATOM 539 CE LYS B 37 -3.124 6.370 4.831 1.00 0.00 C ATOM 540 NZ LYS B 37 -4.303 7.124 4.365 1.00 0.00 N ATOM 0 H LYS B 37 -0.872 1.722 3.508 1.00 0.00 H new ATOM 0 HA LYS B 37 -2.719 1.498 5.509 1.00 0.00 H new ATOM 0 HB2 LYS B 37 -0.800 3.180 4.865 1.00 0.00 H new ATOM 0 HB3 LYS B 37 -1.986 3.965 3.842 1.00 0.00 H new ATOM 0 HG2 LYS B 37 -2.613 3.527 6.743 1.00 0.00 H new ATOM 0 HG3 LYS B 37 -1.504 4.807 6.291 1.00 0.00 H new ATOM 0 HD2 LYS B 37 -4.300 4.583 5.112 1.00 0.00 H new ATOM 0 HD3 LYS B 37 -3.969 5.458 6.594 1.00 0.00 H new ATOM 0 HE2 LYS B 37 -2.493 7.019 5.438 1.00 0.00 H new ATOM 0 HE3 LYS B 37 -2.528 6.058 3.973 1.00 0.00 H new ATOM 0 HZ1 LYS B 37 -3.999 8.041 3.980 1.00 0.00 H new ATOM 0 HZ2 LYS B 37 -4.791 6.582 3.624 1.00 0.00 H new ATOM 0 HZ3 LYS B 37 -4.952 7.281 5.162 1.00 0.00 H new ATOM 554 N ASP B 38 -4.017 2.746 2.759 1.00 0.00 N ATOM 555 CA ASP B 38 -5.169 3.294 2.073 1.00 0.00 C ATOM 556 C ASP B 38 -5.673 2.423 0.916 1.00 0.00 C ATOM 557 O ASP B 38 -6.567 2.859 0.195 1.00 0.00 O ATOM 558 CB ASP B 38 -4.712 4.646 1.508 1.00 0.00 C ATOM 559 CG ASP B 38 -5.862 5.636 1.372 1.00 0.00 C ATOM 560 OD1 ASP B 38 -6.177 6.255 2.412 1.00 0.00 O ATOM 561 OD2 ASP B 38 -6.402 5.757 0.252 1.00 0.00 O ATOM 0 H ASP B 38 -3.183 2.741 2.172 1.00 0.00 H new ATOM 0 HA ASP B 38 -5.998 3.365 2.777 1.00 0.00 H new ATOM 0 HB2 ASP B 38 -3.947 5.069 2.159 1.00 0.00 H new ATOM 0 HB3 ASP B 38 -4.251 4.492 0.532 1.00 0.00 H new ATOM 566 N CYS B 39 -5.123 1.220 0.706 1.00 0.00 N ATOM 567 CA CYS B 39 -5.389 0.472 -0.511 1.00 0.00 C ATOM 568 C CYS B 39 -6.876 0.104 -0.636 1.00 0.00 C ATOM 569 O CYS B 39 -7.429 -0.512 0.272 1.00 0.00 O ATOM 570 CB CYS B 39 -4.510 -0.773 -0.571 1.00 0.00 C ATOM 571 SG CYS B 39 -4.513 -1.645 -2.169 1.00 0.00 S ATOM 0 H CYS B 39 -4.497 0.754 1.363 1.00 0.00 H new ATOM 0 HA CYS B 39 -5.143 1.112 -1.359 1.00 0.00 H new ATOM 0 HB2 CYS B 39 -3.485 -0.487 -0.333 1.00 0.00 H new ATOM 0 HB3 CYS B 39 -4.836 -1.466 0.204 1.00 0.00 H new ATOM 0 HG CYS B 39 -4.189 -2.890 -1.984 1.00 0.00 H new ATOM 576 N PRO B 40 -7.533 0.482 -1.743 1.00 0.00 N ATOM 577 CA PRO B 40 -8.931 0.201 -2.016 1.00 0.00 C ATOM 578 C PRO B 40 -9.156 -1.254 -2.450 1.00 0.00 C ATOM 579 O PRO B 40 -10.256 -1.776 -2.280 1.00 0.00 O ATOM 580 CB PRO B 40 -9.306 1.194 -3.107 1.00 0.00 C ATOM 581 CG PRO B 40 -8.025 1.309 -3.927 1.00 0.00 C ATOM 582 CD PRO B 40 -6.952 1.222 -2.847 1.00 0.00 C ATOM 0 HA PRO B 40 -9.554 0.313 -1.129 1.00 0.00 H new ATOM 0 HB2 PRO B 40 -10.140 0.834 -3.710 1.00 0.00 H new ATOM 0 HB3 PRO B 40 -9.606 2.156 -2.691 1.00 0.00 H new ATOM 0 HG2 PRO B 40 -7.935 0.506 -4.658 1.00 0.00 H new ATOM 0 HG3 PRO B 40 -7.975 2.248 -4.478 1.00 0.00 H new ATOM 0 HD2 PRO B 40 -6.062 0.719 -3.225 1.00 0.00 H new ATOM 0 HD3 PRO B 40 -6.643 2.217 -2.527 1.00 0.00 H new ATOM 590 N LYS B 41 -8.127 -1.904 -3.008 1.00 0.00 N ATOM 591 CA LYS B 41 -8.177 -3.292 -3.450 1.00 0.00 C ATOM 592 C LYS B 41 -8.123 -4.211 -2.230 1.00 0.00 C ATOM 593 O LYS B 41 -8.879 -5.174 -2.122 1.00 0.00 O ATOM 594 CB LYS B 41 -7.008 -3.581 -4.406 1.00 0.00 C ATOM 595 CG LYS B 41 -6.829 -2.480 -5.460 1.00 0.00 C ATOM 596 CD LYS B 41 -5.818 -2.919 -6.526 1.00 0.00 C ATOM 597 CE LYS B 41 -5.379 -1.750 -7.416 1.00 0.00 C ATOM 598 NZ LYS B 41 -6.481 -1.221 -8.236 1.00 0.00 N ATOM 0 H LYS B 41 -7.220 -1.465 -3.165 1.00 0.00 H new ATOM 0 HA LYS B 41 -9.107 -3.475 -3.988 1.00 0.00 H new ATOM 0 HB2 LYS B 41 -6.088 -3.682 -3.830 1.00 0.00 H new ATOM 0 HB3 LYS B 41 -7.178 -4.535 -4.906 1.00 0.00 H new ATOM 0 HG2 LYS B 41 -7.788 -2.257 -5.929 1.00 0.00 H new ATOM 0 HG3 LYS B 41 -6.487 -1.562 -4.982 1.00 0.00 H new ATOM 0 HD2 LYS B 41 -4.944 -3.353 -6.040 1.00 0.00 H new ATOM 0 HD3 LYS B 41 -6.260 -3.700 -7.145 1.00 0.00 H new ATOM 0 HE2 LYS B 41 -4.980 -0.951 -6.791 1.00 0.00 H new ATOM 0 HE3 LYS B 41 -4.570 -2.078 -8.069 1.00 0.00 H new ATOM 0 HZ1 LYS B 41 -6.133 -0.433 -8.819 1.00 0.00 H new ATOM 0 HZ2 LYS B 41 -6.846 -1.974 -8.854 1.00 0.00 H new ATOM 0 HZ3 LYS B 41 -7.244 -0.882 -7.616 1.00 0.00 H new ATOM 612 N LYS B 42 -7.221 -3.870 -1.307 1.00 0.00 N ATOM 613 CA LYS B 42 -7.043 -4.484 -0.007 1.00 0.00 C ATOM 614 C LYS B 42 -8.320 -4.303 0.822 1.00 0.00 C ATOM 615 O LYS B 42 -8.979 -3.271 0.692 1.00 0.00 O ATOM 616 CB LYS B 42 -5.862 -3.757 0.647 1.00 0.00 C ATOM 617 CG LYS B 42 -5.328 -4.326 1.960 1.00 0.00 C ATOM 618 CD LYS B 42 -4.260 -3.365 2.495 1.00 0.00 C ATOM 619 CE LYS B 42 -3.225 -4.053 3.384 1.00 0.00 C ATOM 620 NZ LYS B 42 -3.809 -4.712 4.566 1.00 0.00 N ATOM 0 H LYS B 42 -6.559 -3.110 -1.466 1.00 0.00 H new ATOM 0 HA LYS B 42 -6.848 -5.554 -0.081 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -5.041 -3.735 -0.070 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -6.159 -2.723 0.824 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -6.136 -4.438 2.683 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -4.903 -5.317 1.801 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -3.751 -2.892 1.655 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -4.746 -2.570 3.061 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -2.686 -4.794 2.794 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -2.493 -3.315 3.714 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -3.053 -5.158 5.124 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -4.300 -4.005 5.150 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -4.487 -5.439 4.259 1.00 0.00 H new