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 158:sc= -0.275 USER MOD Set 1.2: B 29 CYS SG : rot 102:sc= 1.04 USER MOD Set 1.3: B 34 HIS : no HE2:sc= -1.02 K(o=0.88,f=0.07) USER MOD Set 1.4: B 39 CYS SG : rot 180:sc= -0.0446 USER MOD Set 1.5: B 41 LYS NZ :NH3+ -121:sc= 1.18 (180deg=0.592) USER MOD Single : B 25 GLN : amide:sc= -0.295 X(o=-0.3,f=-0.35) USER MOD Single : B 28 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 LYS NZ :NH3+ 152:sc= 0.546 (180deg=0.175) USER MOD Single : B 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 37 LYS NZ :NH3+ 162:sc= -0.944 (180deg=-1.32) USER MOD Single : B 42 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0443) USER MOD ----------------------------------------------------------------- ATOM 311 N ARG B 23 7.770 2.264 -0.026 1.00 0.00 N ATOM 312 CA ARG B 23 7.307 3.299 0.891 1.00 0.00 C ATOM 313 C ARG B 23 6.442 4.306 0.146 1.00 0.00 C ATOM 314 O ARG B 23 5.538 4.884 0.733 1.00 0.00 O ATOM 315 CB ARG B 23 8.525 4.010 1.485 1.00 0.00 C ATOM 316 CG ARG B 23 9.209 3.087 2.492 1.00 0.00 C ATOM 317 CD ARG B 23 8.732 3.399 3.913 1.00 0.00 C ATOM 318 NE ARG B 23 8.989 2.277 4.823 1.00 0.00 N ATOM 319 CZ ARG B 23 9.229 2.353 6.144 1.00 0.00 C ATOM 320 NH1 ARG B 23 9.481 3.517 6.757 1.00 0.00 N ATOM 321 NH2 ARG B 23 9.214 1.224 6.865 1.00 0.00 N ATOM 0 HA ARG B 23 6.714 2.846 1.685 1.00 0.00 H new ATOM 0 HB2 ARG B 23 9.222 4.283 0.693 1.00 0.00 H new ATOM 0 HB3 ARG B 23 8.218 4.935 1.973 1.00 0.00 H new ATOM 0 HG2 ARG B 23 8.990 2.047 2.248 1.00 0.00 H new ATOM 0 HG3 ARG B 23 10.290 3.208 2.430 1.00 0.00 H new ATOM 0 HD2 ARG B 23 9.239 4.291 4.281 1.00 0.00 H new ATOM 0 HD3 ARG B 23 7.665 3.621 3.900 1.00 0.00 H new ATOM 0 HE ARG B 23 8.985 1.344 4.411 1.00 0.00 H new ATOM 0 HH11 ARG B 23 9.495 4.384 6.220 1.00 0.00 H new ATOM 0 HH12 ARG B 23 9.659 3.537 7.761 1.00 0.00 H new ATOM 0 HH21 ARG B 23 9.023 0.331 6.410 1.00 0.00 H new ATOM 0 HH22 ARG B 23 9.393 1.257 7.869 1.00 0.00 H new ATOM 335 N ASP B 24 6.729 4.520 -1.137 1.00 0.00 N ATOM 336 CA ASP B 24 5.995 5.415 -2.015 1.00 0.00 C ATOM 337 C ASP B 24 4.684 4.785 -2.507 1.00 0.00 C ATOM 338 O ASP B 24 3.610 5.316 -2.229 1.00 0.00 O ATOM 339 CB ASP B 24 6.907 5.813 -3.180 1.00 0.00 C ATOM 340 CG ASP B 24 8.082 6.665 -2.703 1.00 0.00 C ATOM 341 OD1 ASP B 24 9.057 6.069 -2.197 1.00 0.00 O ATOM 342 OD2 ASP B 24 7.982 7.902 -2.853 1.00 0.00 O ATOM 0 H ASP B 24 7.507 4.056 -1.605 1.00 0.00 H new ATOM 0 HA ASP B 24 5.708 6.308 -1.460 1.00 0.00 H new ATOM 0 HB2 ASP B 24 7.282 4.916 -3.673 1.00 0.00 H new ATOM 0 HB3 ASP B 24 6.331 6.367 -3.922 1.00 0.00 H new ATOM 347 N GLN B 25 4.772 3.683 -3.265 1.00 0.00 N ATOM 348 CA GLN B 25 3.645 3.063 -3.969 1.00 0.00 C ATOM 349 C GLN B 25 2.926 2.009 -3.112 1.00 0.00 C ATOM 350 O GLN B 25 3.461 1.555 -2.101 1.00 0.00 O ATOM 351 CB GLN B 25 4.124 2.476 -5.310 1.00 0.00 C ATOM 352 CG GLN B 25 5.223 1.421 -5.123 1.00 0.00 C ATOM 353 CD GLN B 25 5.600 0.687 -6.406 1.00 0.00 C ATOM 354 OE1 GLN B 25 5.515 1.240 -7.499 1.00 0.00 O ATOM 355 NE2 GLN B 25 6.015 -0.576 -6.269 1.00 0.00 N ATOM 0 H GLN B 25 5.652 3.187 -3.408 1.00 0.00 H new ATOM 0 HA GLN B 25 2.907 3.840 -4.170 1.00 0.00 H new ATOM 0 HB2 GLN B 25 3.278 2.028 -5.831 1.00 0.00 H new ATOM 0 HB3 GLN B 25 4.499 3.280 -5.943 1.00 0.00 H new ATOM 0 HG2 GLN B 25 6.112 1.905 -4.718 1.00 0.00 H new ATOM 0 HG3 GLN B 25 4.891 0.692 -4.383 1.00 0.00 H new ATOM 0 HE21 GLN B 25 6.071 -0.997 -5.341 1.00 0.00 H new ATOM 0 HE22 GLN B 25 6.276 -1.119 -7.092 1.00 0.00 H new ATOM 364 N CYS B 26 1.705 1.627 -3.524 1.00 0.00 N ATOM 365 CA CYS B 26 0.860 0.668 -2.813 1.00 0.00 C ATOM 366 C CYS B 26 1.518 -0.710 -2.706 1.00 0.00 C ATOM 367 O CYS B 26 2.177 -1.177 -3.633 1.00 0.00 O ATOM 368 CB CYS B 26 -0.538 0.577 -3.454 1.00 0.00 C ATOM 369 SG CYS B 26 -1.632 -0.650 -2.669 1.00 0.00 S ATOM 0 H CYS B 26 1.275 1.986 -4.377 1.00 0.00 H new ATOM 0 HA CYS B 26 0.738 1.039 -1.795 1.00 0.00 H new ATOM 0 HB2 CYS B 26 -1.013 1.557 -3.406 1.00 0.00 H new ATOM 0 HB3 CYS B 26 -0.427 0.328 -4.509 1.00 0.00 H new ATOM 0 HG CYS B 26 -2.871 -0.358 -2.932 1.00 0.00 H new ATOM 374 N ALA B 27 1.311 -1.360 -1.556 1.00 0.00 N ATOM 375 CA ALA B 27 1.876 -2.657 -1.200 1.00 0.00 C ATOM 376 C ALA B 27 1.026 -3.828 -1.710 1.00 0.00 C ATOM 377 O ALA B 27 1.098 -4.925 -1.158 1.00 0.00 O ATOM 378 CB ALA B 27 1.958 -2.714 0.325 1.00 0.00 C ATOM 0 H ALA B 27 0.719 -0.976 -0.819 1.00 0.00 H new ATOM 0 HA ALA B 27 2.857 -2.755 -1.666 1.00 0.00 H new ATOM 0 HB1 ALA B 27 2.377 -3.672 0.631 1.00 0.00 H new ATOM 0 HB2 ALA B 27 2.596 -1.907 0.685 1.00 0.00 H new ATOM 0 HB3 ALA B 27 0.959 -2.603 0.747 1.00 0.00 H new ATOM 384 N TYR B 28 0.213 -3.597 -2.745 1.00 0.00 N ATOM 385 CA TYR B 28 -0.817 -4.512 -3.215 1.00 0.00 C ATOM 386 C TYR B 28 -0.925 -4.360 -4.730 1.00 0.00 C ATOM 387 O TYR B 28 -0.755 -5.318 -5.482 1.00 0.00 O ATOM 388 CB TYR B 28 -2.130 -4.123 -2.508 1.00 0.00 C ATOM 389 CG TYR B 28 -3.240 -5.154 -2.488 1.00 0.00 C ATOM 390 CD1 TYR B 28 -3.971 -5.436 -3.657 1.00 0.00 C ATOM 391 CD2 TYR B 28 -3.586 -5.787 -1.279 1.00 0.00 C ATOM 392 CE1 TYR B 28 -5.068 -6.313 -3.607 1.00 0.00 C ATOM 393 CE2 TYR B 28 -4.671 -6.678 -1.233 1.00 0.00 C ATOM 394 CZ TYR B 28 -5.422 -6.930 -2.395 1.00 0.00 C ATOM 395 OH TYR B 28 -6.493 -7.774 -2.350 1.00 0.00 O ATOM 0 H TYR B 28 0.260 -2.738 -3.293 1.00 0.00 H new ATOM 0 HA TYR B 28 -0.588 -5.554 -2.991 1.00 0.00 H new ATOM 0 HB2 TYR B 28 -1.893 -3.862 -1.476 1.00 0.00 H new ATOM 0 HB3 TYR B 28 -2.515 -3.222 -2.984 1.00 0.00 H new ATOM 0 HD1 TYR B 28 -3.689 -4.978 -4.593 1.00 0.00 H new ATOM 0 HD2 TYR B 28 -3.015 -5.587 -0.384 1.00 0.00 H new ATOM 0 HE1 TYR B 28 -5.640 -6.513 -4.501 1.00 0.00 H new ATOM 0 HE2 TYR B 28 -4.928 -7.169 -0.306 1.00 0.00 H new ATOM 0 HH TYR B 28 -6.601 -8.117 -1.438 1.00 0.00 H new ATOM 405 N CYS B 29 -1.184 -3.117 -5.141 1.00 0.00 N ATOM 406 CA CYS B 29 -1.474 -2.675 -6.495 1.00 0.00 C ATOM 407 C CYS B 29 -0.253 -2.028 -7.125 1.00 0.00 C ATOM 408 O CYS B 29 -0.088 -2.101 -8.341 1.00 0.00 O ATOM 409 CB CYS B 29 -2.578 -1.617 -6.452 1.00 0.00 C ATOM 410 SG CYS B 29 -3.994 -2.048 -5.459 1.00 0.00 S ATOM 0 H CYS B 29 -1.196 -2.339 -4.481 1.00 0.00 H new ATOM 0 HA CYS B 29 -1.775 -3.545 -7.078 1.00 0.00 H new ATOM 0 HB2 CYS B 29 -2.155 -0.687 -6.071 1.00 0.00 H new ATOM 0 HB3 CYS B 29 -2.913 -1.421 -7.471 1.00 0.00 H new ATOM 0 HG CYS B 29 -3.923 -1.438 -4.313 1.00 0.00 H new ATOM 415 N LYS B 30 0.581 -1.387 -6.288 1.00 0.00 N ATOM 416 CA LYS B 30 1.678 -0.528 -6.705 1.00 0.00 C ATOM 417 C LYS B 30 1.205 0.361 -7.859 1.00 0.00 C ATOM 418 O LYS B 30 1.757 0.359 -8.958 1.00 0.00 O ATOM 419 CB LYS B 30 2.984 -1.317 -6.926 1.00 0.00 C ATOM 420 CG LYS B 30 2.932 -2.778 -7.406 1.00 0.00 C ATOM 421 CD LYS B 30 2.259 -3.732 -6.404 1.00 0.00 C ATOM 422 CE LYS B 30 2.966 -5.079 -6.258 1.00 0.00 C ATOM 423 NZ LYS B 30 2.213 -5.951 -5.337 1.00 0.00 N ATOM 0 H LYS B 30 0.499 -1.462 -5.274 1.00 0.00 H new ATOM 0 HA LYS B 30 1.961 0.156 -5.905 1.00 0.00 H new ATOM 0 HB2 LYS B 30 3.580 -0.760 -7.649 1.00 0.00 H new ATOM 0 HB3 LYS B 30 3.532 -1.305 -5.984 1.00 0.00 H new ATOM 0 HG2 LYS B 30 2.395 -2.821 -8.353 1.00 0.00 H new ATOM 0 HG3 LYS B 30 3.947 -3.125 -7.599 1.00 0.00 H new ATOM 0 HD2 LYS B 30 2.217 -3.248 -5.428 1.00 0.00 H new ATOM 0 HD3 LYS B 30 1.230 -3.906 -6.718 1.00 0.00 H new ATOM 0 HE2 LYS B 30 3.056 -5.558 -7.233 1.00 0.00 H new ATOM 0 HE3 LYS B 30 3.978 -4.928 -5.882 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 2.382 -6.947 -5.585 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 2.528 -5.779 -4.361 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 1.197 -5.743 -5.415 1.00 0.00 H new ATOM 437 N GLU B 31 0.117 1.086 -7.565 1.00 0.00 N ATOM 438 CA GLU B 31 -0.683 1.843 -8.516 1.00 0.00 C ATOM 439 C GLU B 31 -0.094 3.234 -8.786 1.00 0.00 C ATOM 440 O GLU B 31 1.090 3.473 -8.556 1.00 0.00 O ATOM 441 CB GLU B 31 -2.131 1.919 -7.991 1.00 0.00 C ATOM 442 CG GLU B 31 -3.148 1.742 -9.127 1.00 0.00 C ATOM 443 CD GLU B 31 -4.529 2.277 -8.764 1.00 0.00 C ATOM 444 OE1 GLU B 31 -4.591 3.434 -8.296 1.00 0.00 O ATOM 445 OE2 GLU B 31 -5.502 1.518 -8.969 1.00 0.00 O ATOM 0 H GLU B 31 -0.239 1.159 -6.612 1.00 0.00 H new ATOM 0 HA GLU B 31 -0.677 1.331 -9.478 1.00 0.00 H new ATOM 0 HB2 GLU B 31 -2.287 1.148 -7.237 1.00 0.00 H new ATOM 0 HB3 GLU B 31 -2.293 2.880 -7.502 1.00 0.00 H new ATOM 0 HG2 GLU B 31 -2.786 2.255 -10.018 1.00 0.00 H new ATOM 0 HG3 GLU B 31 -3.226 0.684 -9.378 1.00 0.00 H new ATOM 452 N LYS B 32 -0.934 4.150 -9.285 1.00 0.00 N ATOM 453 CA LYS B 32 -0.551 5.484 -9.709 1.00 0.00 C ATOM 454 C LYS B 32 -0.288 6.370 -8.493 1.00 0.00 C ATOM 455 O LYS B 32 0.788 6.956 -8.389 1.00 0.00 O ATOM 456 CB LYS B 32 -1.663 6.102 -10.571 1.00 0.00 C ATOM 457 CG LYS B 32 -1.793 5.518 -11.987 1.00 0.00 C ATOM 458 CD LYS B 32 -2.356 4.093 -11.992 1.00 0.00 C ATOM 459 CE LYS B 32 -2.757 3.634 -13.395 1.00 0.00 C ATOM 460 NZ LYS B 32 -3.293 2.260 -13.364 1.00 0.00 N ATOM 0 H LYS B 32 -1.930 3.967 -9.405 1.00 0.00 H new ATOM 0 HA LYS B 32 0.362 5.413 -10.300 1.00 0.00 H new ATOM 0 HB2 LYS B 32 -2.614 5.975 -10.054 1.00 0.00 H new ATOM 0 HB3 LYS B 32 -1.485 7.174 -10.652 1.00 0.00 H new ATOM 0 HG2 LYS B 32 -2.440 6.162 -12.583 1.00 0.00 H new ATOM 0 HG3 LYS B 32 -0.814 5.519 -12.467 1.00 0.00 H new ATOM 0 HD2 LYS B 32 -1.611 3.408 -11.587 1.00 0.00 H new ATOM 0 HD3 LYS B 32 -3.224 4.045 -11.334 1.00 0.00 H new ATOM 0 HE2 LYS B 32 -3.506 4.312 -13.804 1.00 0.00 H new ATOM 0 HE3 LYS B 32 -1.892 3.677 -14.057 1.00 0.00 H new ATOM 0 HZ1 LYS B 32 -3.559 1.969 -14.327 1.00 0.00 H new ATOM 0 HZ2 LYS B 32 -2.568 1.613 -12.994 1.00 0.00 H new ATOM 0 HZ3 LYS B 32 -4.131 2.228 -12.749 1.00 0.00 H new ATOM 474 N GLY B 33 -1.280 6.500 -7.600 1.00 0.00 N ATOM 475 CA GLY B 33 -1.223 7.481 -6.528 1.00 0.00 C ATOM 476 C GLY B 33 -2.086 7.138 -5.320 1.00 0.00 C ATOM 477 O GLY B 33 -2.856 7.977 -4.855 1.00 0.00 O ATOM 0 H GLY B 33 -2.128 5.934 -7.606 1.00 0.00 H new ATOM 0 HA2 GLY B 33 -0.188 7.587 -6.203 1.00 0.00 H new ATOM 0 HA3 GLY B 33 -1.535 8.449 -6.920 1.00 0.00 H new ATOM 481 N HIS B 34 -1.933 5.918 -4.802 1.00 0.00 N ATOM 482 CA HIS B 34 -2.483 5.526 -3.510 1.00 0.00 C ATOM 483 C HIS B 34 -1.523 4.538 -2.846 1.00 0.00 C ATOM 484 O HIS B 34 -0.518 4.147 -3.440 1.00 0.00 O ATOM 485 CB HIS B 34 -3.933 5.016 -3.590 1.00 0.00 C ATOM 486 CG HIS B 34 -4.098 3.598 -4.080 1.00 0.00 C ATOM 487 ND1 HIS B 34 -4.590 3.209 -5.306 1.00 0.00 N ATOM 488 CD2 HIS B 34 -3.851 2.417 -3.445 1.00 0.00 C ATOM 489 CE1 HIS B 34 -4.582 1.861 -5.299 1.00 0.00 C ATOM 490 NE2 HIS B 34 -4.101 1.273 -4.191 1.00 0.00 N ATOM 0 H HIS B 34 -1.420 5.172 -5.273 1.00 0.00 H new ATOM 0 HA HIS B 34 -2.562 6.412 -2.880 1.00 0.00 H new ATOM 0 HB2 HIS B 34 -4.382 5.094 -2.600 1.00 0.00 H new ATOM 0 HB3 HIS B 34 -4.496 5.677 -4.249 1.00 0.00 H new ATOM 0 HD1 HIS B 34 -4.898 3.817 -6.065 1.00 0.00 H new ATOM 0 HD2 HIS B 34 -3.485 2.374 -2.430 1.00 0.00 H new ATOM 0 HE1 HIS B 34 -4.943 1.285 -6.138 1.00 0.00 H new ATOM 498 N TRP B 35 -1.828 4.170 -1.598 1.00 0.00 N ATOM 499 CA TRP B 35 -0.948 3.414 -0.722 1.00 0.00 C ATOM 500 C TRP B 35 -1.696 2.240 -0.094 1.00 0.00 C ATOM 501 O TRP B 35 -2.921 2.203 -0.158 1.00 0.00 O ATOM 502 CB TRP B 35 -0.406 4.389 0.321 1.00 0.00 C ATOM 503 CG TRP B 35 0.995 4.172 0.769 1.00 0.00 C ATOM 504 CD1 TRP B 35 2.018 3.730 0.007 1.00 0.00 C ATOM 505 CD2 TRP B 35 1.558 4.428 2.081 1.00 0.00 C ATOM 506 NE1 TRP B 35 3.159 3.648 0.763 1.00 0.00 N ATOM 507 CE2 TRP B 35 2.937 4.080 2.051 1.00 0.00 C ATOM 508 CE3 TRP B 35 1.050 4.964 3.279 1.00 0.00 C ATOM 509 CZ2 TRP B 35 3.764 4.199 3.174 1.00 0.00 C ATOM 510 CZ3 TRP B 35 1.869 5.100 4.408 1.00 0.00 C ATOM 511 CH2 TRP B 35 3.204 4.665 4.372 1.00 0.00 C ATOM 0 H TRP B 35 -2.722 4.400 -1.163 1.00 0.00 H new ATOM 0 HA TRP B 35 -0.116 2.976 -1.274 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -0.482 5.398 -0.084 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -1.054 4.347 1.196 1.00 0.00 H new ATOM 0 HD1 TRP B 35 1.948 3.479 -1.041 1.00 0.00 H new ATOM 0 HE1 TRP B 35 4.057 3.310 0.416 1.00 0.00 H new ATOM 0 HE3 TRP B 35 0.017 5.274 3.329 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 4.810 3.938 3.119 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 1.472 5.541 5.310 1.00 0.00 H new ATOM 0 HH2 TRP B 35 3.802 4.690 5.271 1.00 0.00 H new ATOM 522 N ALA B 36 -0.987 1.292 0.535 1.00 0.00 N ATOM 523 CA ALA B 36 -1.631 0.116 1.131 1.00 0.00 C ATOM 524 C ALA B 36 -2.675 0.547 2.165 1.00 0.00 C ATOM 525 O ALA B 36 -3.732 -0.063 2.311 1.00 0.00 O ATOM 526 CB ALA B 36 -0.582 -0.800 1.758 1.00 0.00 C ATOM 0 H ALA B 36 0.027 1.317 0.643 1.00 0.00 H new ATOM 0 HA ALA B 36 -2.143 -0.442 0.347 1.00 0.00 H new ATOM 0 HB1 ALA B 36 -1.073 -1.669 2.197 1.00 0.00 H new ATOM 0 HB2 ALA B 36 0.119 -1.128 0.991 1.00 0.00 H new ATOM 0 HB3 ALA B 36 -0.043 -0.258 2.534 1.00 0.00 H new ATOM 532 N LYS B 37 -2.353 1.657 2.831 1.00 0.00 N ATOM 533 CA LYS B 37 -3.148 2.438 3.748 1.00 0.00 C ATOM 534 C LYS B 37 -4.513 2.787 3.153 1.00 0.00 C ATOM 535 O LYS B 37 -5.553 2.603 3.781 1.00 0.00 O ATOM 536 CB LYS B 37 -2.320 3.714 3.949 1.00 0.00 C ATOM 537 CG LYS B 37 -2.453 4.353 5.321 1.00 0.00 C ATOM 538 CD LYS B 37 -3.823 4.910 5.739 1.00 0.00 C ATOM 539 CE LYS B 37 -4.229 6.198 5.009 1.00 0.00 C ATOM 540 NZ LYS B 37 -4.840 5.936 3.695 1.00 0.00 N ATOM 0 H LYS B 37 -1.425 2.065 2.721 1.00 0.00 H new ATOM 0 HA LYS B 37 -3.353 1.901 4.674 1.00 0.00 H new ATOM 0 HB2 LYS B 37 -1.270 3.480 3.774 1.00 0.00 H new ATOM 0 HB3 LYS B 37 -2.614 4.443 3.194 1.00 0.00 H new ATOM 0 HG2 LYS B 37 -2.156 3.611 6.063 1.00 0.00 H new ATOM 0 HG3 LYS B 37 -1.732 5.168 5.379 1.00 0.00 H new ATOM 0 HD2 LYS B 37 -4.582 4.149 5.559 1.00 0.00 H new ATOM 0 HD3 LYS B 37 -3.812 5.102 6.812 1.00 0.00 H new ATOM 0 HE2 LYS B 37 -4.932 6.756 5.628 1.00 0.00 H new ATOM 0 HE3 LYS B 37 -3.350 6.829 4.877 1.00 0.00 H new ATOM 0 HZ1 LYS B 37 -5.363 6.778 3.381 1.00 0.00 H new ATOM 0 HZ2 LYS B 37 -4.095 5.714 3.004 1.00 0.00 H new ATOM 0 HZ3 LYS B 37 -5.494 5.130 3.770 1.00 0.00 H new ATOM 554 N ASP B 38 -4.467 3.358 1.947 1.00 0.00 N ATOM 555 CA ASP B 38 -5.573 3.976 1.230 1.00 0.00 C ATOM 556 C ASP B 38 -6.185 3.023 0.199 1.00 0.00 C ATOM 557 O ASP B 38 -7.059 3.422 -0.568 1.00 0.00 O ATOM 558 CB ASP B 38 -4.997 5.184 0.475 1.00 0.00 C ATOM 559 CG ASP B 38 -6.074 6.194 0.098 1.00 0.00 C ATOM 560 OD1 ASP B 38 -6.602 6.815 1.047 1.00 0.00 O ATOM 561 OD2 ASP B 38 -6.328 6.342 -1.116 1.00 0.00 O ATOM 0 H ASP B 38 -3.598 3.401 1.415 1.00 0.00 H new ATOM 0 HA ASP B 38 -6.351 4.252 1.942 1.00 0.00 H new ATOM 0 HB2 ASP B 38 -4.244 5.672 1.094 1.00 0.00 H new ATOM 0 HB3 ASP B 38 -4.493 4.839 -0.428 1.00 0.00 H new ATOM 566 N CYS B 39 -5.711 1.775 0.154 1.00 0.00 N ATOM 567 CA CYS B 39 -6.009 0.866 -0.927 1.00 0.00 C ATOM 568 C CYS B 39 -7.498 0.523 -1.071 1.00 0.00 C ATOM 569 O CYS B 39 -8.113 0.063 -0.110 1.00 0.00 O ATOM 570 CB CYS B 39 -5.191 -0.400 -0.742 1.00 0.00 C ATOM 571 SG CYS B 39 -5.246 -1.459 -2.194 1.00 0.00 S ATOM 0 H CYS B 39 -5.109 1.377 0.875 1.00 0.00 H new ATOM 0 HA CYS B 39 -5.741 1.375 -1.853 1.00 0.00 H new ATOM 0 HB2 CYS B 39 -4.156 -0.134 -0.527 1.00 0.00 H new ATOM 0 HB3 CYS B 39 -5.565 -0.950 0.122 1.00 0.00 H new ATOM 0 HG CYS B 39 -4.530 -2.523 -1.982 1.00 0.00 H new ATOM 576 N PRO B 40 -8.078 0.706 -2.272 1.00 0.00 N ATOM 577 CA PRO B 40 -9.442 0.324 -2.581 1.00 0.00 C ATOM 578 C PRO B 40 -9.578 -1.182 -2.840 1.00 0.00 C ATOM 579 O PRO B 40 -10.631 -1.747 -2.550 1.00 0.00 O ATOM 580 CB PRO B 40 -9.811 1.148 -3.817 1.00 0.00 C ATOM 581 CG PRO B 40 -8.484 1.269 -4.561 1.00 0.00 C ATOM 582 CD PRO B 40 -7.465 1.339 -3.427 1.00 0.00 C ATOM 0 HA PRO B 40 -10.112 0.521 -1.744 1.00 0.00 H new ATOM 0 HB2 PRO B 40 -10.568 0.650 -4.422 1.00 0.00 H new ATOM 0 HB3 PRO B 40 -10.211 2.125 -3.546 1.00 0.00 H new ATOM 0 HG2 PRO B 40 -8.306 0.413 -5.212 1.00 0.00 H new ATOM 0 HG3 PRO B 40 -8.452 2.159 -5.189 1.00 0.00 H new ATOM 0 HD2 PRO B 40 -6.543 0.828 -3.704 1.00 0.00 H new ATOM 0 HD3 PRO B 40 -7.202 2.374 -3.207 1.00 0.00 H new ATOM 590 N LYS B 41 -8.539 -1.822 -3.396 1.00 0.00 N ATOM 591 CA LYS B 41 -8.546 -3.235 -3.762 1.00 0.00 C ATOM 592 C LYS B 41 -8.326 -4.136 -2.544 1.00 0.00 C ATOM 593 O LYS B 41 -8.728 -5.298 -2.549 1.00 0.00 O ATOM 594 CB LYS B 41 -7.486 -3.505 -4.839 1.00 0.00 C ATOM 595 CG LYS B 41 -7.616 -2.519 -6.003 1.00 0.00 C ATOM 596 CD LYS B 41 -6.960 -3.096 -7.260 1.00 0.00 C ATOM 597 CE LYS B 41 -6.841 -2.037 -8.361 1.00 0.00 C ATOM 598 NZ LYS B 41 -5.815 -1.034 -8.028 1.00 0.00 N ATOM 0 H LYS B 41 -7.655 -1.357 -3.606 1.00 0.00 H new ATOM 0 HA LYS B 41 -9.530 -3.474 -4.166 1.00 0.00 H new ATOM 0 HB2 LYS B 41 -6.491 -3.426 -4.401 1.00 0.00 H new ATOM 0 HB3 LYS B 41 -7.591 -4.525 -5.209 1.00 0.00 H new ATOM 0 HG2 LYS B 41 -8.668 -2.310 -6.196 1.00 0.00 H new ATOM 0 HG3 LYS B 41 -7.146 -1.571 -5.741 1.00 0.00 H new ATOM 0 HD2 LYS B 41 -5.970 -3.480 -7.013 1.00 0.00 H new ATOM 0 HD3 LYS B 41 -7.547 -3.939 -7.625 1.00 0.00 H new ATOM 0 HE2 LYS B 41 -6.589 -2.518 -9.306 1.00 0.00 H new ATOM 0 HE3 LYS B 41 -7.803 -1.544 -8.500 1.00 0.00 H new ATOM 0 HZ1 LYS B 41 -6.250 -0.090 -7.997 1.00 0.00 H new ATOM 0 HZ2 LYS B 41 -5.401 -1.256 -7.100 1.00 0.00 H new ATOM 0 HZ3 LYS B 41 -5.068 -1.047 -8.752 1.00 0.00 H new ATOM 612 N LYS B 42 -7.694 -3.593 -1.500 1.00 0.00 N ATOM 613 CA LYS B 42 -7.435 -4.260 -0.241 1.00 0.00 C ATOM 614 C LYS B 42 -8.752 -4.338 0.541 1.00 0.00 C ATOM 615 O LYS B 42 -9.524 -3.381 0.481 1.00 0.00 O ATOM 616 CB LYS B 42 -6.353 -3.458 0.482 1.00 0.00 C ATOM 617 CG LYS B 42 -5.782 -4.091 1.748 1.00 0.00 C ATOM 618 CD LYS B 42 -6.614 -3.812 3.010 1.00 0.00 C ATOM 619 CE LYS B 42 -5.806 -4.056 4.285 1.00 0.00 C ATOM 620 NZ LYS B 42 -5.338 -5.450 4.377 1.00 0.00 N ATOM 0 H LYS B 42 -7.338 -2.637 -1.519 1.00 0.00 H new ATOM 0 HA LYS B 42 -7.075 -5.281 -0.365 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -5.533 -3.283 -0.214 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -6.765 -2.483 0.742 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -5.709 -5.169 1.603 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -4.769 -3.721 1.903 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -6.965 -2.780 2.994 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -7.498 -4.450 3.012 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -4.949 -3.383 4.307 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -6.419 -3.820 5.155 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -4.853 -5.594 5.286 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -6.152 -6.094 4.313 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -4.679 -5.647 3.597 1.00 0.00 H new