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 151:sc= 0.473 USER MOD Set 1.2: B 29 CYS SG : rot -50:sc= 0.0503 USER MOD Set 1.3: B 34 HIS : no HE2:sc= -2.01 X(o=0.34,f=0.46) USER MOD Set 1.4: B 39 CYS SG : rot -151:sc= 0.682 USER MOD Set 1.5: B 41 LYS NZ :NH3+ -175:sc= 1.14 (180deg=0.905) USER MOD Single : B 25 GLN : amide:sc= -0.314 X(o=-0.31,f=0) USER MOD Single : B 28 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 LYS NZ :NH3+ 167:sc= 0.493 (180deg=0.214) USER MOD Single : B 32 LYS NZ :NH3+ 165:sc= 0.701 (180deg=0.539) USER MOD Single : B 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 42 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0721) USER MOD ----------------------------------------------------------------- ATOM 311 N ARG B 23 8.947 3.243 -0.055 1.00 0.00 N ATOM 312 CA ARG B 23 8.293 4.109 0.914 1.00 0.00 C ATOM 313 C ARG B 23 7.312 5.033 0.197 1.00 0.00 C ATOM 314 O ARG B 23 6.294 5.398 0.767 1.00 0.00 O ATOM 315 CB ARG B 23 9.368 4.904 1.660 1.00 0.00 C ATOM 316 CG ARG B 23 10.257 3.953 2.476 1.00 0.00 C ATOM 317 CD ARG B 23 9.958 4.074 3.970 1.00 0.00 C ATOM 318 NE ARG B 23 10.560 2.973 4.735 1.00 0.00 N ATOM 319 CZ ARG B 23 10.956 3.022 6.021 1.00 0.00 C ATOM 320 NH1 ARG B 23 11.037 4.178 6.693 1.00 0.00 N ATOM 321 NH2 ARG B 23 11.277 1.882 6.647 1.00 0.00 N ATOM 0 HA ARG B 23 7.727 3.520 1.636 1.00 0.00 H new ATOM 0 HB2 ARG B 23 9.977 5.463 0.949 1.00 0.00 H new ATOM 0 HB3 ARG B 23 8.899 5.633 2.321 1.00 0.00 H new ATOM 0 HG2 ARG B 23 10.093 2.926 2.150 1.00 0.00 H new ATOM 0 HG3 ARG B 23 11.307 4.182 2.291 1.00 0.00 H new ATOM 0 HD2 ARG B 23 10.338 5.026 4.341 1.00 0.00 H new ATOM 0 HD3 ARG B 23 8.879 4.079 4.126 1.00 0.00 H new ATOM 0 HE ARG B 23 10.690 2.088 4.245 1.00 0.00 H new ATOM 0 HH11 ARG B 23 10.795 5.055 6.231 1.00 0.00 H new ATOM 0 HH12 ARG B 23 11.341 4.182 7.667 1.00 0.00 H new ATOM 0 HH21 ARG B 23 11.220 0.993 6.150 1.00 0.00 H new ATOM 0 HH22 ARG B 23 11.579 1.903 7.621 1.00 0.00 H new ATOM 335 N ASP B 24 7.610 5.386 -1.055 1.00 0.00 N ATOM 336 CA ASP B 24 6.733 6.139 -1.941 1.00 0.00 C ATOM 337 C ASP B 24 5.422 5.396 -2.234 1.00 0.00 C ATOM 338 O ASP B 24 4.346 5.890 -1.900 1.00 0.00 O ATOM 339 CB ASP B 24 7.487 6.435 -3.247 1.00 0.00 C ATOM 340 CG ASP B 24 6.581 7.056 -4.309 1.00 0.00 C ATOM 341 OD1 ASP B 24 6.304 8.268 -4.182 1.00 0.00 O ATOM 342 OD2 ASP B 24 6.178 6.306 -5.225 1.00 0.00 O ATOM 0 H ASP B 24 8.500 5.145 -1.491 1.00 0.00 H new ATOM 0 HA ASP B 24 6.458 7.069 -1.444 1.00 0.00 H new ATOM 0 HB2 ASP B 24 8.317 7.110 -3.040 1.00 0.00 H new ATOM 0 HB3 ASP B 24 7.917 5.511 -3.634 1.00 0.00 H new ATOM 347 N GLN B 25 5.518 4.232 -2.891 1.00 0.00 N ATOM 348 CA GLN B 25 4.383 3.511 -3.459 1.00 0.00 C ATOM 349 C GLN B 25 3.779 2.475 -2.508 1.00 0.00 C ATOM 350 O GLN B 25 4.369 2.121 -1.489 1.00 0.00 O ATOM 351 CB GLN B 25 4.816 2.852 -4.778 1.00 0.00 C ATOM 352 CG GLN B 25 6.045 1.956 -4.581 1.00 0.00 C ATOM 353 CD GLN B 25 6.223 0.949 -5.713 1.00 0.00 C ATOM 354 OE1 GLN B 25 7.153 1.068 -6.508 1.00 0.00 O ATOM 355 NE2 GLN B 25 5.358 -0.064 -5.783 1.00 0.00 N ATOM 0 H GLN B 25 6.409 3.759 -3.043 1.00 0.00 H new ATOM 0 HA GLN B 25 3.592 4.239 -3.640 1.00 0.00 H new ATOM 0 HB2 GLN B 25 3.993 2.260 -5.178 1.00 0.00 H new ATOM 0 HB3 GLN B 25 5.041 3.623 -5.515 1.00 0.00 H new ATOM 0 HG2 GLN B 25 6.937 2.579 -4.510 1.00 0.00 H new ATOM 0 HG3 GLN B 25 5.953 1.422 -3.635 1.00 0.00 H new ATOM 0 HE21 GLN B 25 4.597 -0.133 -5.107 1.00 0.00 H new ATOM 0 HE22 GLN B 25 5.457 -0.770 -6.513 1.00 0.00 H new ATOM 364 N CYS B 26 2.591 1.987 -2.890 1.00 0.00 N ATOM 365 CA CYS B 26 1.816 0.960 -2.212 1.00 0.00 C ATOM 366 C CYS B 26 2.602 -0.342 -2.075 1.00 0.00 C ATOM 367 O CYS B 26 3.567 -0.591 -2.798 1.00 0.00 O ATOM 368 CB CYS B 26 0.488 0.751 -2.965 1.00 0.00 C ATOM 369 SG CYS B 26 -0.712 -0.391 -2.227 1.00 0.00 S ATOM 0 H CYS B 26 2.125 2.324 -3.732 1.00 0.00 H new ATOM 0 HA CYS B 26 1.598 1.291 -1.197 1.00 0.00 H new ATOM 0 HB2 CYS B 26 0.006 1.722 -3.076 1.00 0.00 H new ATOM 0 HB3 CYS B 26 0.721 0.394 -3.968 1.00 0.00 H new ATOM 0 HG CYS B 26 -1.916 -0.029 -2.558 1.00 0.00 H new ATOM 374 N ALA B 27 2.171 -1.156 -1.110 1.00 0.00 N ATOM 375 CA ALA B 27 2.744 -2.454 -0.779 1.00 0.00 C ATOM 376 C ALA B 27 1.852 -3.607 -1.242 1.00 0.00 C ATOM 377 O ALA B 27 2.345 -4.673 -1.604 1.00 0.00 O ATOM 378 CB ALA B 27 2.966 -2.524 0.729 1.00 0.00 C ATOM 0 H ALA B 27 1.379 -0.915 -0.514 1.00 0.00 H new ATOM 0 HA ALA B 27 3.694 -2.558 -1.303 1.00 0.00 H new ATOM 0 HB1 ALA B 27 3.395 -3.492 0.989 1.00 0.00 H new ATOM 0 HB2 ALA B 27 3.649 -1.731 1.033 1.00 0.00 H new ATOM 0 HB3 ALA B 27 2.013 -2.400 1.243 1.00 0.00 H new ATOM 384 N TYR B 28 0.536 -3.399 -1.209 1.00 0.00 N ATOM 385 CA TYR B 28 -0.475 -4.404 -1.498 1.00 0.00 C ATOM 386 C TYR B 28 -0.590 -4.684 -2.990 1.00 0.00 C ATOM 387 O TYR B 28 -0.641 -5.838 -3.410 1.00 0.00 O ATOM 388 CB TYR B 28 -1.813 -3.880 -0.990 1.00 0.00 C ATOM 389 CG TYR B 28 -2.926 -4.912 -0.997 1.00 0.00 C ATOM 390 CD1 TYR B 28 -2.991 -5.896 0.006 1.00 0.00 C ATOM 391 CD2 TYR B 28 -3.892 -4.901 -2.020 1.00 0.00 C ATOM 392 CE1 TYR B 28 -4.043 -6.828 0.013 1.00 0.00 C ATOM 393 CE2 TYR B 28 -4.929 -5.847 -2.029 1.00 0.00 C ATOM 394 CZ TYR B 28 -5.015 -6.801 -1.001 1.00 0.00 C ATOM 395 OH TYR B 28 -6.044 -7.696 -0.981 1.00 0.00 O ATOM 0 H TYR B 28 0.135 -2.492 -0.971 1.00 0.00 H new ATOM 0 HA TYR B 28 -0.192 -5.335 -1.008 1.00 0.00 H new ATOM 0 HB2 TYR B 28 -1.683 -3.508 0.026 1.00 0.00 H new ATOM 0 HB3 TYR B 28 -2.115 -3.031 -1.604 1.00 0.00 H new ATOM 0 HD1 TYR B 28 -2.231 -5.935 0.772 1.00 0.00 H new ATOM 0 HD2 TYR B 28 -3.835 -4.160 -2.803 1.00 0.00 H new ATOM 0 HE1 TYR B 28 -4.104 -7.566 0.799 1.00 0.00 H new ATOM 0 HE2 TYR B 28 -5.659 -5.842 -2.825 1.00 0.00 H new ATOM 0 HH TYR B 28 -6.628 -7.541 -1.753 1.00 0.00 H new ATOM 405 N CYS B 29 -0.663 -3.603 -3.767 1.00 0.00 N ATOM 406 CA CYS B 29 -0.941 -3.600 -5.197 1.00 0.00 C ATOM 407 C CYS B 29 0.132 -2.832 -5.968 1.00 0.00 C ATOM 408 O CYS B 29 0.152 -2.885 -7.196 1.00 0.00 O ATOM 409 CB CYS B 29 -2.338 -3.032 -5.464 1.00 0.00 C ATOM 410 SG CYS B 29 -2.470 -1.230 -5.496 1.00 0.00 S ATOM 0 H CYS B 29 -0.523 -2.663 -3.396 1.00 0.00 H new ATOM 0 HA CYS B 29 -0.918 -4.629 -5.555 1.00 0.00 H new ATOM 0 HB2 CYS B 29 -2.689 -3.419 -6.421 1.00 0.00 H new ATOM 0 HB3 CYS B 29 -3.015 -3.412 -4.699 1.00 0.00 H new ATOM 0 HG CYS B 29 -1.913 -0.735 -4.431 1.00 0.00 H new ATOM 415 N LYS B 30 1.048 -2.162 -5.252 1.00 0.00 N ATOM 416 CA LYS B 30 2.254 -1.566 -5.824 1.00 0.00 C ATOM 417 C LYS B 30 1.973 -0.299 -6.649 1.00 0.00 C ATOM 418 O LYS B 30 2.831 0.144 -7.414 1.00 0.00 O ATOM 419 CB LYS B 30 3.074 -2.587 -6.638 1.00 0.00 C ATOM 420 CG LYS B 30 3.079 -4.034 -6.125 1.00 0.00 C ATOM 421 CD LYS B 30 3.575 -4.237 -4.691 1.00 0.00 C ATOM 422 CE LYS B 30 3.516 -5.723 -4.309 1.00 0.00 C ATOM 423 NZ LYS B 30 2.143 -6.179 -4.036 1.00 0.00 N ATOM 0 H LYS B 30 0.966 -2.020 -4.245 1.00 0.00 H new ATOM 0 HA LYS B 30 2.857 -1.254 -4.971 1.00 0.00 H new ATOM 0 HB2 LYS B 30 2.695 -2.590 -7.660 1.00 0.00 H new ATOM 0 HB3 LYS B 30 4.106 -2.238 -6.681 1.00 0.00 H new ATOM 0 HG2 LYS B 30 2.065 -4.427 -6.196 1.00 0.00 H new ATOM 0 HG3 LYS B 30 3.700 -4.632 -6.791 1.00 0.00 H new ATOM 0 HD2 LYS B 30 4.598 -3.872 -4.598 1.00 0.00 H new ATOM 0 HD3 LYS B 30 2.964 -3.653 -4.002 1.00 0.00 H new ATOM 0 HE2 LYS B 30 3.940 -6.320 -5.116 1.00 0.00 H new ATOM 0 HE3 LYS B 30 4.134 -5.893 -3.428 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 2.123 -7.218 -4.000 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 1.825 -5.795 -3.123 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 1.510 -5.846 -4.791 1.00 0.00 H new ATOM 437 N GLU B 31 0.783 0.292 -6.501 1.00 0.00 N ATOM 438 CA GLU B 31 0.404 1.520 -7.176 1.00 0.00 C ATOM 439 C GLU B 31 0.962 2.742 -6.435 1.00 0.00 C ATOM 440 O GLU B 31 1.115 2.731 -5.219 1.00 0.00 O ATOM 441 CB GLU B 31 -1.117 1.587 -7.263 1.00 0.00 C ATOM 442 CG GLU B 31 -1.540 2.566 -8.356 1.00 0.00 C ATOM 443 CD GLU B 31 -3.007 2.937 -8.172 1.00 0.00 C ATOM 444 OE1 GLU B 31 -3.856 2.078 -8.499 1.00 0.00 O ATOM 445 OE2 GLU B 31 -3.252 4.053 -7.664 1.00 0.00 O ATOM 0 H GLU B 31 0.050 -0.082 -5.898 1.00 0.00 H new ATOM 0 HA GLU B 31 0.825 1.526 -8.182 1.00 0.00 H new ATOM 0 HB2 GLU B 31 -1.520 0.597 -7.475 1.00 0.00 H new ATOM 0 HB3 GLU B 31 -1.530 1.900 -6.304 1.00 0.00 H new ATOM 0 HG2 GLU B 31 -0.920 3.462 -8.315 1.00 0.00 H new ATOM 0 HG3 GLU B 31 -1.388 2.118 -9.338 1.00 0.00 H new ATOM 452 N LYS B 32 1.273 3.798 -7.188 1.00 0.00 N ATOM 453 CA LYS B 32 1.953 5.000 -6.729 1.00 0.00 C ATOM 454 C LYS B 32 0.958 6.005 -6.159 1.00 0.00 C ATOM 455 O LYS B 32 1.255 6.683 -5.178 1.00 0.00 O ATOM 456 CB LYS B 32 2.677 5.618 -7.928 1.00 0.00 C ATOM 457 CG LYS B 32 4.012 4.928 -8.232 1.00 0.00 C ATOM 458 CD LYS B 32 3.963 3.409 -8.459 1.00 0.00 C ATOM 459 CE LYS B 32 3.313 2.994 -9.780 1.00 0.00 C ATOM 460 NZ LYS B 32 3.437 1.538 -9.974 1.00 0.00 N ATOM 0 H LYS B 32 1.045 3.836 -8.181 1.00 0.00 H new ATOM 0 HA LYS B 32 2.658 4.742 -5.939 1.00 0.00 H new ATOM 0 HB2 LYS B 32 2.034 5.559 -8.806 1.00 0.00 H new ATOM 0 HB3 LYS B 32 2.855 6.676 -7.734 1.00 0.00 H new ATOM 0 HG2 LYS B 32 4.441 5.392 -9.120 1.00 0.00 H new ATOM 0 HG3 LYS B 32 4.695 5.128 -7.406 1.00 0.00 H new ATOM 0 HD2 LYS B 32 4.979 3.015 -8.427 1.00 0.00 H new ATOM 0 HD3 LYS B 32 3.416 2.947 -7.637 1.00 0.00 H new ATOM 0 HE2 LYS B 32 2.261 3.280 -9.782 1.00 0.00 H new ATOM 0 HE3 LYS B 32 3.788 3.520 -10.608 1.00 0.00 H new ATOM 0 HZ1 LYS B 32 2.787 1.231 -10.726 1.00 0.00 H new ATOM 0 HZ2 LYS B 32 4.414 1.306 -10.245 1.00 0.00 H new ATOM 0 HZ3 LYS B 32 3.198 1.048 -9.088 1.00 0.00 H new ATOM 474 N GLY B 33 -0.212 6.106 -6.801 1.00 0.00 N ATOM 475 CA GLY B 33 -1.269 7.054 -6.478 1.00 0.00 C ATOM 476 C GLY B 33 -1.735 7.016 -5.019 1.00 0.00 C ATOM 477 O GLY B 33 -2.361 7.972 -4.564 1.00 0.00 O ATOM 0 H GLY B 33 -0.451 5.504 -7.589 1.00 0.00 H new ATOM 0 HA2 GLY B 33 -0.919 8.060 -6.708 1.00 0.00 H new ATOM 0 HA3 GLY B 33 -2.125 6.858 -7.124 1.00 0.00 H new ATOM 481 N HIS B 34 -1.446 5.933 -4.288 1.00 0.00 N ATOM 482 CA HIS B 34 -1.812 5.785 -2.885 1.00 0.00 C ATOM 483 C HIS B 34 -0.780 4.875 -2.204 1.00 0.00 C ATOM 484 O HIS B 34 0.287 4.623 -2.765 1.00 0.00 O ATOM 485 CB HIS B 34 -3.252 5.260 -2.810 1.00 0.00 C ATOM 486 CG HIS B 34 -3.369 3.878 -3.380 1.00 0.00 C ATOM 487 ND1 HIS B 34 -3.922 3.567 -4.600 1.00 0.00 N ATOM 488 CD2 HIS B 34 -2.957 2.677 -2.887 1.00 0.00 C ATOM 489 CE1 HIS B 34 -3.753 2.243 -4.750 1.00 0.00 C ATOM 490 NE2 HIS B 34 -3.165 1.601 -3.726 1.00 0.00 N ATOM 0 H HIS B 34 -0.945 5.128 -4.664 1.00 0.00 H new ATOM 0 HA HIS B 34 -1.795 6.734 -2.349 1.00 0.00 H new ATOM 0 HB2 HIS B 34 -3.584 5.255 -1.772 1.00 0.00 H new ATOM 0 HB3 HIS B 34 -3.914 5.935 -3.353 1.00 0.00 H new ATOM 0 HD1 HIS B 34 -4.368 4.209 -5.255 1.00 0.00 H new ATOM 0 HD2 HIS B 34 -2.502 2.574 -1.913 1.00 0.00 H new ATOM 0 HE1 HIS B 34 -4.071 1.724 -5.642 1.00 0.00 H new ATOM 498 N TRP B 35 -1.094 4.384 -0.998 1.00 0.00 N ATOM 499 CA TRP B 35 -0.201 3.567 -0.187 1.00 0.00 C ATOM 500 C TRP B 35 -0.919 2.353 0.392 1.00 0.00 C ATOM 501 O TRP B 35 -2.144 2.316 0.401 1.00 0.00 O ATOM 502 CB TRP B 35 0.355 4.452 0.925 1.00 0.00 C ATOM 503 CG TRP B 35 1.796 4.264 1.237 1.00 0.00 C ATOM 504 CD1 TRP B 35 2.787 4.154 0.327 1.00 0.00 C ATOM 505 CD2 TRP B 35 2.437 4.218 2.537 1.00 0.00 C ATOM 506 NE1 TRP B 35 3.996 4.032 0.968 1.00 0.00 N ATOM 507 CE2 TRP B 35 3.842 4.111 2.332 1.00 0.00 C ATOM 508 CE3 TRP B 35 1.981 4.327 3.866 1.00 0.00 C ATOM 509 CZ2 TRP B 35 4.754 4.106 3.389 1.00 0.00 C ATOM 510 CZ3 TRP B 35 2.889 4.330 4.934 1.00 0.00 C ATOM 511 CH2 TRP B 35 4.268 4.201 4.698 1.00 0.00 C ATOM 0 H TRP B 35 -1.997 4.551 -0.555 1.00 0.00 H new ATOM 0 HA TRP B 35 0.608 3.180 -0.807 1.00 0.00 H new ATOM 0 HB2 TRP B 35 0.195 5.494 0.649 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -0.221 4.270 1.832 1.00 0.00 H new ATOM 0 HD1 TRP B 35 2.650 4.161 -0.744 1.00 0.00 H new ATOM 0 HE1 TRP B 35 4.890 3.900 0.495 1.00 0.00 H new ATOM 0 HE3 TRP B 35 0.922 4.409 4.063 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 5.815 4.030 3.200 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 2.526 4.432 5.946 1.00 0.00 H new ATOM 0 HH2 TRP B 35 4.956 4.175 5.530 1.00 0.00 H new ATOM 522 N ALA B 36 -0.164 1.372 0.903 1.00 0.00 N ATOM 523 CA ALA B 36 -0.725 0.147 1.474 1.00 0.00 C ATOM 524 C ALA B 36 -1.769 0.455 2.551 1.00 0.00 C ATOM 525 O ALA B 36 -2.795 -0.217 2.641 1.00 0.00 O ATOM 526 CB ALA B 36 0.401 -0.713 2.048 1.00 0.00 C ATOM 0 H ALA B 36 0.855 1.408 0.931 1.00 0.00 H new ATOM 0 HA ALA B 36 -1.231 -0.402 0.679 1.00 0.00 H new ATOM 0 HB1 ALA B 36 -0.018 -1.625 2.473 1.00 0.00 H new ATOM 0 HB2 ALA B 36 1.102 -0.971 1.254 1.00 0.00 H new ATOM 0 HB3 ALA B 36 0.923 -0.157 2.826 1.00 0.00 H new ATOM 532 N LYS B 37 -1.503 1.501 3.340 1.00 0.00 N ATOM 533 CA LYS B 37 -2.374 2.008 4.384 1.00 0.00 C ATOM 534 C LYS B 37 -3.710 2.502 3.813 1.00 0.00 C ATOM 535 O LYS B 37 -4.749 2.344 4.451 1.00 0.00 O ATOM 536 CB LYS B 37 -1.650 3.133 5.134 1.00 0.00 C ATOM 537 CG LYS B 37 -0.309 2.681 5.734 1.00 0.00 C ATOM 538 CD LYS B 37 -0.445 1.773 6.963 1.00 0.00 C ATOM 539 CE LYS B 37 -0.504 2.630 8.227 1.00 0.00 C ATOM 540 NZ LYS B 37 -0.962 1.845 9.388 1.00 0.00 N ATOM 0 H LYS B 37 -0.637 2.034 3.258 1.00 0.00 H new ATOM 0 HA LYS B 37 -2.605 1.198 5.075 1.00 0.00 H new ATOM 0 HB2 LYS B 37 -1.476 3.965 4.452 1.00 0.00 H new ATOM 0 HB3 LYS B 37 -2.293 3.504 5.932 1.00 0.00 H new ATOM 0 HG2 LYS B 37 0.260 2.154 4.968 1.00 0.00 H new ATOM 0 HG3 LYS B 37 0.269 3.563 6.010 1.00 0.00 H new ATOM 0 HD2 LYS B 37 -1.346 1.165 6.881 1.00 0.00 H new ATOM 0 HD3 LYS B 37 0.400 1.086 7.016 1.00 0.00 H new ATOM 0 HE2 LYS B 37 0.482 3.046 8.433 1.00 0.00 H new ATOM 0 HE3 LYS B 37 -1.177 3.472 8.067 1.00 0.00 H new ATOM 0 HZ1 LYS B 37 -0.991 2.455 10.230 1.00 0.00 H new ATOM 0 HZ2 LYS B 37 -1.913 1.469 9.200 1.00 0.00 H new ATOM 0 HZ3 LYS B 37 -0.305 1.056 9.555 1.00 0.00 H new ATOM 554 N ASP B 38 -3.663 3.108 2.620 1.00 0.00 N ATOM 555 CA ASP B 38 -4.780 3.749 1.933 1.00 0.00 C ATOM 556 C ASP B 38 -5.299 2.907 0.755 1.00 0.00 C ATOM 557 O ASP B 38 -6.087 3.408 -0.046 1.00 0.00 O ATOM 558 CB ASP B 38 -4.282 5.108 1.410 1.00 0.00 C ATOM 559 CG ASP B 38 -5.414 6.027 0.949 1.00 0.00 C ATOM 560 OD1 ASP B 38 -6.311 6.288 1.780 1.00 0.00 O ATOM 561 OD2 ASP B 38 -5.353 6.463 -0.221 1.00 0.00 O ATOM 0 H ASP B 38 -2.797 3.165 2.084 1.00 0.00 H new ATOM 0 HA ASP B 38 -5.608 3.863 2.633 1.00 0.00 H new ATOM 0 HB2 ASP B 38 -3.715 5.607 2.196 1.00 0.00 H new ATOM 0 HB3 ASP B 38 -3.597 4.941 0.579 1.00 0.00 H new ATOM 566 N CYS B 39 -4.860 1.648 0.608 1.00 0.00 N ATOM 567 CA CYS B 39 -5.126 0.886 -0.603 1.00 0.00 C ATOM 568 C CYS B 39 -6.632 0.654 -0.809 1.00 0.00 C ATOM 569 O CYS B 39 -7.291 0.108 0.074 1.00 0.00 O ATOM 570 CB CYS B 39 -4.336 -0.423 -0.598 1.00 0.00 C ATOM 571 SG CYS B 39 -4.351 -1.323 -2.182 1.00 0.00 S ATOM 0 H CYS B 39 -4.322 1.145 1.314 1.00 0.00 H new ATOM 0 HA CYS B 39 -4.786 1.474 -1.456 1.00 0.00 H new ATOM 0 HB2 CYS B 39 -3.302 -0.207 -0.327 1.00 0.00 H new ATOM 0 HB3 CYS B 39 -4.740 -1.073 0.178 1.00 0.00 H new ATOM 0 HG CYS B 39 -4.237 -2.598 -1.958 1.00 0.00 H new ATOM 576 N PRO B 40 -7.194 1.075 -1.956 1.00 0.00 N ATOM 577 CA PRO B 40 -8.597 0.918 -2.288 1.00 0.00 C ATOM 578 C PRO B 40 -8.880 -0.485 -2.840 1.00 0.00 C ATOM 579 O PRO B 40 -10.024 -0.935 -2.794 1.00 0.00 O ATOM 580 CB PRO B 40 -8.856 2.001 -3.324 1.00 0.00 C ATOM 581 CG PRO B 40 -7.562 2.027 -4.125 1.00 0.00 C ATOM 582 CD PRO B 40 -6.511 1.725 -3.061 1.00 0.00 C ATOM 0 HA PRO B 40 -9.251 1.019 -1.422 1.00 0.00 H new ATOM 0 HB2 PRO B 40 -9.714 1.762 -3.952 1.00 0.00 H new ATOM 0 HB3 PRO B 40 -9.061 2.965 -2.858 1.00 0.00 H new ATOM 0 HG2 PRO B 40 -7.561 1.281 -4.920 1.00 0.00 H new ATOM 0 HG3 PRO B 40 -7.396 2.995 -4.597 1.00 0.00 H new ATOM 0 HD2 PRO B 40 -5.730 1.080 -3.464 1.00 0.00 H new ATOM 0 HD3 PRO B 40 -6.026 2.643 -2.728 1.00 0.00 H new ATOM 590 N LYS B 41 -7.846 -1.166 -3.354 1.00 0.00 N ATOM 591 CA LYS B 41 -7.918 -2.549 -3.812 1.00 0.00 C ATOM 592 C LYS B 41 -8.092 -3.461 -2.594 1.00 0.00 C ATOM 593 O LYS B 41 -8.896 -4.391 -2.598 1.00 0.00 O ATOM 594 CB LYS B 41 -6.639 -2.950 -4.575 1.00 0.00 C ATOM 595 CG LYS B 41 -6.024 -1.891 -5.502 1.00 0.00 C ATOM 596 CD LYS B 41 -6.915 -1.520 -6.690 1.00 0.00 C ATOM 597 CE LYS B 41 -6.390 -0.276 -7.424 1.00 0.00 C ATOM 598 NZ LYS B 41 -5.019 -0.450 -7.937 1.00 0.00 N ATOM 0 H LYS B 41 -6.918 -0.756 -3.463 1.00 0.00 H new ATOM 0 HA LYS B 41 -8.764 -2.651 -4.492 1.00 0.00 H new ATOM 0 HB2 LYS B 41 -5.885 -3.241 -3.844 1.00 0.00 H new ATOM 0 HB3 LYS B 41 -6.863 -3.835 -5.171 1.00 0.00 H new ATOM 0 HG2 LYS B 41 -5.814 -0.992 -4.923 1.00 0.00 H new ATOM 0 HG3 LYS B 41 -5.069 -2.260 -5.877 1.00 0.00 H new ATOM 0 HD2 LYS B 41 -6.965 -2.359 -7.384 1.00 0.00 H new ATOM 0 HD3 LYS B 41 -7.931 -1.335 -6.340 1.00 0.00 H new ATOM 0 HE2 LYS B 41 -7.056 -0.042 -8.254 1.00 0.00 H new ATOM 0 HE3 LYS B 41 -6.413 0.577 -6.746 1.00 0.00 H new ATOM 0 HZ1 LYS B 41 -4.686 0.446 -8.347 1.00 0.00 H new ATOM 0 HZ2 LYS B 41 -4.390 -0.730 -7.158 1.00 0.00 H new ATOM 0 HZ3 LYS B 41 -5.013 -1.189 -8.669 1.00 0.00 H new ATOM 612 N LYS B 42 -7.305 -3.166 -1.556 1.00 0.00 N ATOM 613 CA LYS B 42 -7.242 -3.852 -0.283 1.00 0.00 C ATOM 614 C LYS B 42 -8.568 -3.691 0.470 1.00 0.00 C ATOM 615 O LYS B 42 -9.152 -2.608 0.421 1.00 0.00 O ATOM 616 CB LYS B 42 -6.080 -3.216 0.491 1.00 0.00 C ATOM 617 CG LYS B 42 -5.843 -3.764 1.896 1.00 0.00 C ATOM 618 CD LYS B 42 -4.707 -2.998 2.581 1.00 0.00 C ATOM 619 CE LYS B 42 -4.524 -3.435 4.040 1.00 0.00 C ATOM 620 NZ LYS B 42 -4.197 -4.867 4.153 1.00 0.00 N ATOM 0 H LYS B 42 -6.652 -2.383 -1.596 1.00 0.00 H new ATOM 0 HA LYS B 42 -7.079 -4.923 -0.408 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -5.166 -3.347 -0.089 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -6.260 -2.144 0.565 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -6.756 -3.679 2.486 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -5.596 -4.824 1.843 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -3.778 -3.159 2.034 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -4.916 -1.929 2.545 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -3.730 -2.845 4.498 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -5.437 -3.227 4.597 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -3.982 -5.097 5.144 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -5.008 -5.435 3.834 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -3.369 -5.082 3.561 1.00 0.00 H new