USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=10 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 -154:sc= 0.281 USER MOD Set 1.2: B 29 CYS SG : rot -109:sc= -0.441 USER MOD Set 1.3: B 34 HIS : no HE2:sc= -2.89! K(o=-3!,f=-1.8) USER MOD Set 1.4: B 39 CYS SG : rot -148:sc= 0.0238 USER MOD Single : B 25 GLN : amide:sc= -0.213 X(o=-0.21,f=0) USER MOD Single : B 28 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.00996) USER MOD Single : B 32 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00935) USER MOD Single : B 37 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00479) USER MOD Single : B 41 LYS NZ :NH3+ -140:sc= 1.15 (180deg=-0.000789) USER MOD Single : B 42 LYS NZ :NH3+ 173:sc= 0.633 (180deg=0.628) USER MOD ----------------------------------------------------------------- ATOM 311 N ARG B 23 8.716 3.015 0.119 1.00 0.00 N ATOM 312 CA ARG B 23 8.053 3.795 1.156 1.00 0.00 C ATOM 313 C ARG B 23 7.095 4.799 0.523 1.00 0.00 C ATOM 314 O ARG B 23 6.162 5.244 1.173 1.00 0.00 O ATOM 315 CB ARG B 23 9.064 4.552 2.017 1.00 0.00 C ATOM 316 CG ARG B 23 10.241 3.705 2.497 1.00 0.00 C ATOM 317 CD ARG B 23 9.845 2.403 3.207 1.00 0.00 C ATOM 318 NE ARG B 23 9.760 1.276 2.265 1.00 0.00 N ATOM 319 CZ ARG B 23 10.808 0.598 1.766 1.00 0.00 C ATOM 320 NH1 ARG B 23 12.062 0.902 2.130 1.00 0.00 N ATOM 321 NH2 ARG B 23 10.603 -0.392 0.887 1.00 0.00 N ATOM 0 HA ARG B 23 7.503 3.099 1.790 1.00 0.00 H new ATOM 0 HB2 ARG B 23 9.449 5.397 1.446 1.00 0.00 H new ATOM 0 HB3 ARG B 23 8.549 4.962 2.886 1.00 0.00 H new ATOM 0 HG2 ARG B 23 10.868 3.460 1.640 1.00 0.00 H new ATOM 0 HG3 ARG B 23 10.849 4.303 3.176 1.00 0.00 H new ATOM 0 HD2 ARG B 23 10.575 2.175 3.983 1.00 0.00 H new ATOM 0 HD3 ARG B 23 8.884 2.536 3.703 1.00 0.00 H new ATOM 0 HE ARG B 23 8.829 0.985 1.966 1.00 0.00 H new ATOM 0 HH11 ARG B 23 12.231 1.657 2.795 1.00 0.00 H new ATOM 0 HH12 ARG B 23 12.847 0.378 1.742 1.00 0.00 H new ATOM 0 HH21 ARG B 23 9.654 -0.629 0.598 1.00 0.00 H new ATOM 0 HH22 ARG B 23 11.396 -0.908 0.506 1.00 0.00 H new ATOM 335 N ASP B 24 7.338 5.165 -0.735 1.00 0.00 N ATOM 336 CA ASP B 24 6.467 6.012 -1.532 1.00 0.00 C ATOM 337 C ASP B 24 5.155 5.284 -1.859 1.00 0.00 C ATOM 338 O ASP B 24 4.083 5.736 -1.462 1.00 0.00 O ATOM 339 CB ASP B 24 7.245 6.414 -2.791 1.00 0.00 C ATOM 340 CG ASP B 24 6.569 7.485 -3.645 1.00 0.00 C ATOM 341 OD1 ASP B 24 5.321 7.514 -3.685 1.00 0.00 O ATOM 342 OD2 ASP B 24 7.332 8.246 -4.280 1.00 0.00 O ATOM 0 H ASP B 24 8.174 4.868 -1.238 1.00 0.00 H new ATOM 0 HA ASP B 24 6.182 6.910 -0.984 1.00 0.00 H new ATOM 0 HB2 ASP B 24 8.230 6.774 -2.493 1.00 0.00 H new ATOM 0 HB3 ASP B 24 7.402 5.526 -3.403 1.00 0.00 H new ATOM 347 N GLN B 25 5.247 4.170 -2.598 1.00 0.00 N ATOM 348 CA GLN B 25 4.110 3.467 -3.188 1.00 0.00 C ATOM 349 C GLN B 25 3.652 2.261 -2.357 1.00 0.00 C ATOM 350 O GLN B 25 4.343 1.820 -1.439 1.00 0.00 O ATOM 351 CB GLN B 25 4.452 3.052 -4.626 1.00 0.00 C ATOM 352 CG GLN B 25 5.755 2.248 -4.699 1.00 0.00 C ATOM 353 CD GLN B 25 5.827 1.425 -5.977 1.00 0.00 C ATOM 354 OE1 GLN B 25 6.476 1.816 -6.945 1.00 0.00 O ATOM 355 NE2 GLN B 25 5.164 0.267 -5.976 1.00 0.00 N ATOM 0 H GLN B 25 6.141 3.724 -2.805 1.00 0.00 H new ATOM 0 HA GLN B 25 3.267 4.157 -3.198 1.00 0.00 H new ATOM 0 HB2 GLN B 25 3.636 2.457 -5.035 1.00 0.00 H new ATOM 0 HB3 GLN B 25 4.540 3.942 -5.249 1.00 0.00 H new ATOM 0 HG2 GLN B 25 6.607 2.927 -4.653 1.00 0.00 H new ATOM 0 HG3 GLN B 25 5.826 1.588 -3.835 1.00 0.00 H new ATOM 0 HE21 GLN B 25 4.638 -0.019 -5.150 1.00 0.00 H new ATOM 0 HE22 GLN B 25 5.183 -0.333 -6.801 1.00 0.00 H new ATOM 364 N CYS B 26 2.456 1.757 -2.692 1.00 0.00 N ATOM 365 CA CYS B 26 1.717 0.726 -1.970 1.00 0.00 C ATOM 366 C CYS B 26 2.486 -0.586 -1.833 1.00 0.00 C ATOM 367 O CYS B 26 3.429 -0.865 -2.573 1.00 0.00 O ATOM 368 CB CYS B 26 0.357 0.527 -2.659 1.00 0.00 C ATOM 369 SG CYS B 26 -0.838 -0.624 -1.918 1.00 0.00 S ATOM 0 H CYS B 26 1.956 2.079 -3.520 1.00 0.00 H new ATOM 0 HA CYS B 26 1.566 1.065 -0.945 1.00 0.00 H new ATOM 0 HB2 CYS B 26 -0.124 1.503 -2.729 1.00 0.00 H new ATOM 0 HB3 CYS B 26 0.549 0.193 -3.679 1.00 0.00 H new ATOM 0 HG CYS B 26 -1.638 -1.072 -2.840 1.00 0.00 H new ATOM 374 N ALA B 27 2.061 -1.372 -0.841 1.00 0.00 N ATOM 375 CA ALA B 27 2.634 -2.645 -0.449 1.00 0.00 C ATOM 376 C ALA B 27 1.809 -3.813 -0.981 1.00 0.00 C ATOM 377 O ALA B 27 2.359 -4.843 -1.364 1.00 0.00 O ATOM 378 CB ALA B 27 2.688 -2.705 1.077 1.00 0.00 C ATOM 0 H ALA B 27 1.262 -1.115 -0.262 1.00 0.00 H new ATOM 0 HA ALA B 27 3.636 -2.726 -0.871 1.00 0.00 H new ATOM 0 HB1 ALA B 27 3.117 -3.657 1.389 1.00 0.00 H new ATOM 0 HB2 ALA B 27 3.306 -1.889 1.452 1.00 0.00 H new ATOM 0 HB3 ALA B 27 1.680 -2.612 1.481 1.00 0.00 H new ATOM 384 N TYR B 28 0.484 -3.649 -0.960 1.00 0.00 N ATOM 385 CA TYR B 28 -0.496 -4.673 -1.272 1.00 0.00 C ATOM 386 C TYR B 28 -0.576 -4.913 -2.771 1.00 0.00 C ATOM 387 O TYR B 28 -0.471 -6.045 -3.239 1.00 0.00 O ATOM 388 CB TYR B 28 -1.858 -4.198 -0.756 1.00 0.00 C ATOM 389 CG TYR B 28 -2.935 -5.267 -0.788 1.00 0.00 C ATOM 390 CD1 TYR B 28 -2.870 -6.362 0.092 1.00 0.00 C ATOM 391 CD2 TYR B 28 -3.987 -5.187 -1.719 1.00 0.00 C ATOM 392 CE1 TYR B 28 -3.811 -7.402 -0.001 1.00 0.00 C ATOM 393 CE2 TYR B 28 -4.918 -6.235 -1.827 1.00 0.00 C ATOM 394 CZ TYR B 28 -4.823 -7.348 -0.975 1.00 0.00 C ATOM 395 OH TYR B 28 -5.715 -8.374 -1.095 1.00 0.00 O ATOM 0 H TYR B 28 0.054 -2.758 -0.713 1.00 0.00 H new ATOM 0 HA TYR B 28 -0.205 -5.610 -0.798 1.00 0.00 H new ATOM 0 HB2 TYR B 28 -1.744 -3.842 0.268 1.00 0.00 H new ATOM 0 HB3 TYR B 28 -2.186 -3.348 -1.354 1.00 0.00 H new ATOM 0 HD1 TYR B 28 -2.094 -6.404 0.842 1.00 0.00 H new ATOM 0 HD2 TYR B 28 -4.080 -4.317 -2.353 1.00 0.00 H new ATOM 0 HE1 TYR B 28 -3.756 -8.242 0.676 1.00 0.00 H new ATOM 0 HE2 TYR B 28 -5.706 -6.184 -2.564 1.00 0.00 H new ATOM 0 HH TYR B 28 -6.348 -8.175 -1.816 1.00 0.00 H new ATOM 405 N CYS B 29 -0.798 -3.816 -3.496 1.00 0.00 N ATOM 406 CA CYS B 29 -1.111 -3.781 -4.913 1.00 0.00 C ATOM 407 C CYS B 29 -0.112 -2.914 -5.680 1.00 0.00 C ATOM 408 O CYS B 29 -0.011 -3.062 -6.896 1.00 0.00 O ATOM 409 CB CYS B 29 -2.551 -3.299 -5.110 1.00 0.00 C ATOM 410 SG CYS B 29 -2.785 -1.507 -5.110 1.00 0.00 S ATOM 0 H CYS B 29 -0.761 -2.884 -3.084 1.00 0.00 H new ATOM 0 HA CYS B 29 -1.027 -4.789 -5.319 1.00 0.00 H new ATOM 0 HB2 CYS B 29 -2.921 -3.695 -6.056 1.00 0.00 H new ATOM 0 HB3 CYS B 29 -3.169 -3.728 -4.321 1.00 0.00 H new ATOM 0 HG CYS B 29 -3.395 -1.149 -4.019 1.00 0.00 H new ATOM 415 N LYS B 30 0.650 -2.050 -4.983 1.00 0.00 N ATOM 416 CA LYS B 30 1.775 -1.331 -5.571 1.00 0.00 C ATOM 417 C LYS B 30 1.308 -0.305 -6.617 1.00 0.00 C ATOM 418 O LYS B 30 1.955 -0.131 -7.649 1.00 0.00 O ATOM 419 CB LYS B 30 2.824 -2.310 -6.138 1.00 0.00 C ATOM 420 CG LYS B 30 3.440 -3.310 -5.146 1.00 0.00 C ATOM 421 CD LYS B 30 2.513 -4.470 -4.758 1.00 0.00 C ATOM 422 CE LYS B 30 3.269 -5.661 -4.159 1.00 0.00 C ATOM 423 NZ LYS B 30 3.995 -6.440 -5.178 1.00 0.00 N ATOM 0 H LYS B 30 0.496 -1.837 -3.997 1.00 0.00 H new ATOM 0 HA LYS B 30 2.261 -0.764 -4.777 1.00 0.00 H new ATOM 0 HB2 LYS B 30 2.361 -2.875 -6.947 1.00 0.00 H new ATOM 0 HB3 LYS B 30 3.632 -1.726 -6.579 1.00 0.00 H new ATOM 0 HG2 LYS B 30 4.352 -3.719 -5.581 1.00 0.00 H new ATOM 0 HG3 LYS B 30 3.730 -2.775 -4.242 1.00 0.00 H new ATOM 0 HD2 LYS B 30 1.776 -4.114 -4.038 1.00 0.00 H new ATOM 0 HD3 LYS B 30 1.964 -4.801 -5.640 1.00 0.00 H new ATOM 0 HE2 LYS B 30 3.975 -5.300 -3.411 1.00 0.00 H new ATOM 0 HE3 LYS B 30 2.564 -6.312 -3.643 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 4.419 -7.280 -4.736 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 3.334 -6.738 -5.924 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 4.745 -5.853 -5.595 1.00 0.00 H new ATOM 437 N GLU B 31 0.191 0.384 -6.343 1.00 0.00 N ATOM 438 CA GLU B 31 -0.404 1.360 -7.248 1.00 0.00 C ATOM 439 C GLU B 31 0.409 2.658 -7.323 1.00 0.00 C ATOM 440 O GLU B 31 1.307 2.900 -6.516 1.00 0.00 O ATOM 441 CB GLU B 31 -1.848 1.669 -6.815 1.00 0.00 C ATOM 442 CG GLU B 31 -2.803 1.721 -8.014 1.00 0.00 C ATOM 443 CD GLU B 31 -4.197 2.171 -7.595 1.00 0.00 C ATOM 444 OE1 GLU B 31 -4.340 3.377 -7.299 1.00 0.00 O ATOM 445 OE2 GLU B 31 -5.092 1.300 -7.554 1.00 0.00 O ATOM 0 H GLU B 31 -0.327 0.272 -5.472 1.00 0.00 H new ATOM 0 HA GLU B 31 -0.404 0.919 -8.245 1.00 0.00 H new ATOM 0 HB2 GLU B 31 -2.188 0.908 -6.112 1.00 0.00 H new ATOM 0 HB3 GLU B 31 -1.873 2.623 -6.288 1.00 0.00 H new ATOM 0 HG2 GLU B 31 -2.409 2.405 -8.766 1.00 0.00 H new ATOM 0 HG3 GLU B 31 -2.861 0.736 -8.478 1.00 0.00 H new ATOM 452 N LYS B 32 0.021 3.485 -8.300 1.00 0.00 N ATOM 453 CA LYS B 32 0.431 4.848 -8.610 1.00 0.00 C ATOM 454 C LYS B 32 1.194 5.582 -7.512 1.00 0.00 C ATOM 455 O LYS B 32 2.363 5.921 -7.685 1.00 0.00 O ATOM 456 CB LYS B 32 -0.821 5.625 -9.059 1.00 0.00 C ATOM 457 CG LYS B 32 -1.957 5.812 -8.037 1.00 0.00 C ATOM 458 CD LYS B 32 -3.314 6.032 -8.722 1.00 0.00 C ATOM 459 CE LYS B 32 -3.357 7.258 -9.643 1.00 0.00 C ATOM 460 NZ LYS B 32 -3.059 8.508 -8.921 1.00 0.00 N ATOM 0 H LYS B 32 -0.676 3.168 -8.973 1.00 0.00 H new ATOM 0 HA LYS B 32 1.171 4.786 -9.408 1.00 0.00 H new ATOM 0 HB2 LYS B 32 -0.501 6.614 -9.388 1.00 0.00 H new ATOM 0 HB3 LYS B 32 -1.235 5.118 -9.930 1.00 0.00 H new ATOM 0 HG2 LYS B 32 -2.014 4.935 -7.393 1.00 0.00 H new ATOM 0 HG3 LYS B 32 -1.732 6.664 -7.396 1.00 0.00 H new ATOM 0 HD2 LYS B 32 -3.564 5.145 -9.304 1.00 0.00 H new ATOM 0 HD3 LYS B 32 -4.083 6.138 -7.957 1.00 0.00 H new ATOM 0 HE2 LYS B 32 -2.638 7.128 -10.452 1.00 0.00 H new ATOM 0 HE3 LYS B 32 -4.343 7.331 -10.101 1.00 0.00 H new ATOM 0 HZ1 LYS B 32 -3.133 9.313 -9.575 1.00 0.00 H new ATOM 0 HZ2 LYS B 32 -3.739 8.630 -8.144 1.00 0.00 H new ATOM 0 HZ3 LYS B 32 -2.095 8.464 -8.534 1.00 0.00 H new ATOM 474 N GLY B 33 0.503 5.861 -6.408 1.00 0.00 N ATOM 475 CA GLY B 33 0.999 6.737 -5.362 1.00 0.00 C ATOM 476 C GLY B 33 0.240 6.631 -4.041 1.00 0.00 C ATOM 477 O GLY B 33 0.696 7.226 -3.066 1.00 0.00 O ATOM 0 H GLY B 33 -0.424 5.480 -6.218 1.00 0.00 H new ATOM 0 HA2 GLY B 33 2.050 6.511 -5.183 1.00 0.00 H new ATOM 0 HA3 GLY B 33 0.950 7.768 -5.714 1.00 0.00 H new ATOM 481 N HIS B 34 -0.881 5.889 -3.964 1.00 0.00 N ATOM 482 CA HIS B 34 -1.462 5.613 -2.649 1.00 0.00 C ATOM 483 C HIS B 34 -0.569 4.602 -1.921 1.00 0.00 C ATOM 484 O HIS B 34 0.409 4.110 -2.488 1.00 0.00 O ATOM 485 CB HIS B 34 -2.942 5.182 -2.707 1.00 0.00 C ATOM 486 CG HIS B 34 -3.221 3.771 -3.173 1.00 0.00 C ATOM 487 ND1 HIS B 34 -4.129 3.425 -4.149 1.00 0.00 N ATOM 488 CD2 HIS B 34 -2.737 2.565 -2.749 1.00 0.00 C ATOM 489 CE1 HIS B 34 -4.069 2.087 -4.252 1.00 0.00 C ATOM 490 NE2 HIS B 34 -3.259 1.453 -3.390 1.00 0.00 N ATOM 0 H HIS B 34 -1.379 5.489 -4.759 1.00 0.00 H new ATOM 0 HA HIS B 34 -1.487 6.542 -2.079 1.00 0.00 H new ATOM 0 HB2 HIS B 34 -3.371 5.303 -1.712 1.00 0.00 H new ATOM 0 HB3 HIS B 34 -3.471 5.869 -3.367 1.00 0.00 H new ATOM 0 HD1 HIS B 34 -4.725 4.056 -4.684 1.00 0.00 H new ATOM 0 HD2 HIS B 34 -1.997 2.484 -1.967 1.00 0.00 H new ATOM 0 HE1 HIS B 34 -4.644 1.549 -4.991 1.00 0.00 H new ATOM 498 N TRP B 35 -0.917 4.277 -0.672 1.00 0.00 N ATOM 499 CA TRP B 35 -0.159 3.349 0.152 1.00 0.00 C ATOM 500 C TRP B 35 -1.019 2.178 0.622 1.00 0.00 C ATOM 501 O TRP B 35 -2.228 2.165 0.411 1.00 0.00 O ATOM 502 CB TRP B 35 0.432 4.140 1.327 1.00 0.00 C ATOM 503 CG TRP B 35 1.894 3.999 1.585 1.00 0.00 C ATOM 504 CD1 TRP B 35 2.855 3.719 0.679 1.00 0.00 C ATOM 505 CD2 TRP B 35 2.584 4.162 2.849 1.00 0.00 C ATOM 506 NE1 TRP B 35 4.075 3.606 1.308 1.00 0.00 N ATOM 507 CE2 TRP B 35 3.967 3.898 2.650 1.00 0.00 C ATOM 508 CE3 TRP B 35 2.182 4.547 4.140 1.00 0.00 C ATOM 509 CZ2 TRP B 35 4.900 3.968 3.691 1.00 0.00 C ATOM 510 CZ3 TRP B 35 3.103 4.608 5.194 1.00 0.00 C ATOM 511 CH2 TRP B 35 4.452 4.284 4.979 1.00 0.00 C ATOM 0 H TRP B 35 -1.741 4.658 -0.207 1.00 0.00 H new ATOM 0 HA TRP B 35 0.647 2.904 -0.432 1.00 0.00 H new ATOM 0 HB2 TRP B 35 0.220 5.196 1.162 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -0.099 3.846 2.232 1.00 0.00 H new ATOM 0 HD1 TRP B 35 2.691 3.601 -0.382 1.00 0.00 H new ATOM 0 HE1 TRP B 35 4.943 3.341 0.842 1.00 0.00 H new ATOM 0 HE3 TRP B 35 1.148 4.799 4.322 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 5.947 3.781 3.504 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 2.773 4.906 6.178 1.00 0.00 H new ATOM 0 HH2 TRP B 35 5.144 4.279 5.808 1.00 0.00 H new ATOM 522 N ALA B 36 -0.395 1.190 1.273 1.00 0.00 N ATOM 523 CA ALA B 36 -1.085 0.024 1.810 1.00 0.00 C ATOM 524 C ALA B 36 -2.023 0.493 2.912 1.00 0.00 C ATOM 525 O ALA B 36 -3.117 -0.036 3.091 1.00 0.00 O ATOM 526 CB ALA B 36 -0.078 -1.012 2.300 1.00 0.00 C ATOM 0 H ALA B 36 0.611 1.182 1.440 1.00 0.00 H new ATOM 0 HA ALA B 36 -1.676 -0.467 1.036 1.00 0.00 H new ATOM 0 HB1 ALA B 36 -0.610 -1.876 2.698 1.00 0.00 H new ATOM 0 HB2 ALA B 36 0.555 -1.326 1.470 1.00 0.00 H new ATOM 0 HB3 ALA B 36 0.542 -0.575 3.083 1.00 0.00 H new ATOM 532 N LYS B 37 -1.587 1.557 3.588 1.00 0.00 N ATOM 533 CA LYS B 37 -2.319 2.359 4.529 1.00 0.00 C ATOM 534 C LYS B 37 -3.721 2.714 4.011 1.00 0.00 C ATOM 535 O LYS B 37 -4.704 2.616 4.743 1.00 0.00 O ATOM 536 CB LYS B 37 -1.464 3.615 4.713 1.00 0.00 C ATOM 537 CG LYS B 37 -1.821 4.307 6.014 1.00 0.00 C ATOM 538 CD LYS B 37 -1.122 5.667 6.149 1.00 0.00 C ATOM 539 CE LYS B 37 -1.319 6.278 7.538 1.00 0.00 C ATOM 540 NZ LYS B 37 -2.739 6.517 7.850 1.00 0.00 N ATOM 0 H LYS B 37 -0.632 1.895 3.471 1.00 0.00 H new ATOM 0 HA LYS B 37 -2.486 1.828 5.466 1.00 0.00 H new ATOM 0 HB2 LYS B 37 -0.407 3.347 4.713 1.00 0.00 H new ATOM 0 HB3 LYS B 37 -1.620 4.296 3.876 1.00 0.00 H new ATOM 0 HG2 LYS B 37 -2.901 4.447 6.066 1.00 0.00 H new ATOM 0 HG3 LYS B 37 -1.541 3.670 6.853 1.00 0.00 H new ATOM 0 HD2 LYS B 37 -0.056 5.548 5.953 1.00 0.00 H new ATOM 0 HD3 LYS B 37 -1.510 6.351 5.394 1.00 0.00 H new ATOM 0 HE2 LYS B 37 -0.892 5.613 8.288 1.00 0.00 H new ATOM 0 HE3 LYS B 37 -0.773 7.219 7.599 1.00 0.00 H new ATOM 0 HZ1 LYS B 37 -2.820 6.947 8.794 1.00 0.00 H new ATOM 0 HZ2 LYS B 37 -3.147 7.159 7.141 1.00 0.00 H new ATOM 0 HZ3 LYS B 37 -3.254 5.614 7.836 1.00 0.00 H new ATOM 554 N ASP B 38 -3.783 3.141 2.746 1.00 0.00 N ATOM 555 CA ASP B 38 -4.935 3.733 2.082 1.00 0.00 C ATOM 556 C ASP B 38 -5.646 2.766 1.129 1.00 0.00 C ATOM 557 O ASP B 38 -6.807 2.984 0.792 1.00 0.00 O ATOM 558 CB ASP B 38 -4.392 4.892 1.238 1.00 0.00 C ATOM 559 CG ASP B 38 -5.510 5.739 0.638 1.00 0.00 C ATOM 560 OD1 ASP B 38 -6.112 6.513 1.413 1.00 0.00 O ATOM 561 OD2 ASP B 38 -5.738 5.597 -0.583 1.00 0.00 O ATOM 0 H ASP B 38 -2.977 3.076 2.125 1.00 0.00 H new ATOM 0 HA ASP B 38 -5.658 4.032 2.841 1.00 0.00 H new ATOM 0 HB2 ASP B 38 -3.753 5.522 1.857 1.00 0.00 H new ATOM 0 HB3 ASP B 38 -3.769 4.495 0.437 1.00 0.00 H new ATOM 566 N CYS B 39 -4.933 1.723 0.686 1.00 0.00 N ATOM 567 CA CYS B 39 -5.283 0.837 -0.402 1.00 0.00 C ATOM 568 C CYS B 39 -6.777 0.486 -0.507 1.00 0.00 C ATOM 569 O CYS B 39 -7.338 -0.087 0.428 1.00 0.00 O ATOM 570 CB CYS B 39 -4.442 -0.422 -0.294 1.00 0.00 C ATOM 571 SG CYS B 39 -4.508 -1.461 -1.773 1.00 0.00 S ATOM 0 H CYS B 39 -4.042 1.470 1.113 1.00 0.00 H new ATOM 0 HA CYS B 39 -5.069 1.380 -1.323 1.00 0.00 H new ATOM 0 HB2 CYS B 39 -3.406 -0.142 -0.102 1.00 0.00 H new ATOM 0 HB3 CYS B 39 -4.780 -1.003 0.564 1.00 0.00 H new ATOM 0 HG CYS B 39 -4.394 -2.710 -1.431 1.00 0.00 H new ATOM 576 N PRO B 40 -7.415 0.808 -1.646 1.00 0.00 N ATOM 577 CA PRO B 40 -8.802 0.512 -1.951 1.00 0.00 C ATOM 578 C PRO B 40 -9.000 -0.938 -2.415 1.00 0.00 C ATOM 579 O PRO B 40 -10.072 -1.499 -2.197 1.00 0.00 O ATOM 580 CB PRO B 40 -9.168 1.519 -3.032 1.00 0.00 C ATOM 581 CG PRO B 40 -7.884 1.643 -3.844 1.00 0.00 C ATOM 582 CD PRO B 40 -6.814 1.508 -2.765 1.00 0.00 C ATOM 0 HA PRO B 40 -9.443 0.598 -1.074 1.00 0.00 H new ATOM 0 HB2 PRO B 40 -9.999 1.168 -3.644 1.00 0.00 H new ATOM 0 HB3 PRO B 40 -9.468 2.476 -2.605 1.00 0.00 H new ATOM 0 HG2 PRO B 40 -7.802 0.862 -4.600 1.00 0.00 H new ATOM 0 HG3 PRO B 40 -7.821 2.599 -4.364 1.00 0.00 H new ATOM 0 HD2 PRO B 40 -5.953 0.958 -3.145 1.00 0.00 H new ATOM 0 HD3 PRO B 40 -6.454 2.489 -2.456 1.00 0.00 H new ATOM 590 N LYS B 41 -7.976 -1.538 -3.043 1.00 0.00 N ATOM 591 CA LYS B 41 -7.967 -2.932 -3.485 1.00 0.00 C ATOM 592 C LYS B 41 -8.047 -3.869 -2.275 1.00 0.00 C ATOM 593 O LYS B 41 -8.662 -4.932 -2.340 1.00 0.00 O ATOM 594 CB LYS B 41 -6.673 -3.239 -4.259 1.00 0.00 C ATOM 595 CG LYS B 41 -6.417 -2.373 -5.501 1.00 0.00 C ATOM 596 CD LYS B 41 -7.385 -2.715 -6.637 1.00 0.00 C ATOM 597 CE LYS B 41 -6.988 -2.047 -7.959 1.00 0.00 C ATOM 598 NZ LYS B 41 -7.027 -0.576 -7.884 1.00 0.00 N ATOM 0 H LYS B 41 -7.109 -1.048 -3.261 1.00 0.00 H new ATOM 0 HA LYS B 41 -8.829 -3.089 -4.134 1.00 0.00 H new ATOM 0 HB2 LYS B 41 -5.829 -3.124 -3.579 1.00 0.00 H new ATOM 0 HB3 LYS B 41 -6.695 -4.285 -4.566 1.00 0.00 H new ATOM 0 HG2 LYS B 41 -6.521 -1.320 -5.239 1.00 0.00 H new ATOM 0 HG3 LYS B 41 -5.391 -2.517 -5.841 1.00 0.00 H new ATOM 0 HD2 LYS B 41 -7.415 -3.796 -6.773 1.00 0.00 H new ATOM 0 HD3 LYS B 41 -8.392 -2.400 -6.361 1.00 0.00 H new ATOM 0 HE2 LYS B 41 -5.983 -2.367 -8.236 1.00 0.00 H new ATOM 0 HE3 LYS B 41 -7.659 -2.385 -8.749 1.00 0.00 H new ATOM 0 HZ1 LYS B 41 -7.420 -0.194 -8.768 1.00 0.00 H new ATOM 0 HZ2 LYS B 41 -7.625 -0.285 -7.085 1.00 0.00 H new ATOM 0 HZ3 LYS B 41 -6.063 -0.210 -7.747 1.00 0.00 H new ATOM 612 N LYS B 42 -7.394 -3.454 -1.185 1.00 0.00 N ATOM 613 CA LYS B 42 -7.269 -4.139 0.088 1.00 0.00 C ATOM 614 C LYS B 42 -8.643 -4.554 0.627 1.00 0.00 C ATOM 615 O LYS B 42 -9.619 -3.847 0.384 1.00 0.00 O ATOM 616 CB LYS B 42 -6.571 -3.166 1.052 1.00 0.00 C ATOM 617 CG LYS B 42 -5.534 -3.810 1.971 1.00 0.00 C ATOM 618 CD LYS B 42 -4.681 -2.833 2.790 1.00 0.00 C ATOM 619 CE LYS B 42 -5.514 -1.880 3.663 1.00 0.00 C ATOM 620 NZ LYS B 42 -5.892 -0.640 2.959 1.00 0.00 N ATOM 0 H LYS B 42 -6.904 -2.560 -1.178 1.00 0.00 H new ATOM 0 HA LYS B 42 -6.689 -5.055 -0.023 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -6.084 -2.385 0.468 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -7.328 -2.679 1.666 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -6.050 -4.480 2.659 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -4.869 -4.426 1.365 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -4.004 -3.400 3.428 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -4.062 -2.245 2.112 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -6.417 -2.394 3.994 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -4.946 -1.625 4.558 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -6.548 -0.091 3.551 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -5.040 -0.074 2.771 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -6.355 -0.879 2.059 1.00 0.00 H new