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 151:sc= 0.933 USER MOD Set 1.2: B 29 CYS SG : rot -52:sc= 0.36 USER MOD Set 1.3: B 34 HIS : no HE2:sc= -1.83 X(o=-0.38,f=-0.24) USER MOD Set 1.4: B 39 CYS SG : rot 86:sc= -0.221 USER MOD Set 1.5: B 41 LYS NZ :NH3+ -169:sc= 0.378 (180deg=0.232) USER MOD Single : B 25 GLN : amide:sc= -0.394 X(o=-0.39,f=-0.03) USER MOD Single : B 28 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 LYS NZ :NH3+ -176:sc= 1.35 (180deg=1.34) USER MOD Single : B 32 LYS NZ :NH3+ -169:sc=-0.000502 (180deg=-0.0916) USER MOD Single : B 37 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0324) USER MOD Single : B 42 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0641) USER MOD ----------------------------------------------------------------- ATOM 311 N ARG B 23 8.452 2.177 0.913 1.00 0.00 N ATOM 312 CA ARG B 23 7.602 3.314 1.239 1.00 0.00 C ATOM 313 C ARG B 23 7.017 3.943 -0.026 1.00 0.00 C ATOM 314 O ARG B 23 5.885 4.413 -0.027 1.00 0.00 O ATOM 315 CB ARG B 23 8.368 4.406 1.995 1.00 0.00 C ATOM 316 CG ARG B 23 9.431 3.972 3.004 1.00 0.00 C ATOM 317 CD ARG B 23 8.936 2.947 4.028 1.00 0.00 C ATOM 318 NE ARG B 23 9.742 3.029 5.252 1.00 0.00 N ATOM 319 CZ ARG B 23 11.049 2.742 5.344 1.00 0.00 C ATOM 320 NH1 ARG B 23 11.686 2.072 4.371 1.00 0.00 N ATOM 321 NH2 ARG B 23 11.722 3.156 6.425 1.00 0.00 N ATOM 0 HA ARG B 23 6.806 2.924 1.873 1.00 0.00 H new ATOM 0 HB2 ARG B 23 8.851 5.047 1.257 1.00 0.00 H new ATOM 0 HB3 ARG B 23 7.639 5.021 2.523 1.00 0.00 H new ATOM 0 HG2 ARG B 23 10.279 3.551 2.464 1.00 0.00 H new ATOM 0 HG3 ARG B 23 9.796 4.852 3.533 1.00 0.00 H new ATOM 0 HD2 ARG B 23 7.887 3.131 4.261 1.00 0.00 H new ATOM 0 HD3 ARG B 23 8.998 1.943 3.609 1.00 0.00 H new ATOM 0 HE ARG B 23 9.268 3.329 6.104 1.00 0.00 H new ATOM 0 HH11 ARG B 23 11.176 1.771 3.541 1.00 0.00 H new ATOM 0 HH12 ARG B 23 12.681 1.864 4.462 1.00 0.00 H new ATOM 0 HH21 ARG B 23 11.240 3.678 7.157 1.00 0.00 H new ATOM 0 HH22 ARG B 23 12.717 2.949 6.517 1.00 0.00 H new ATOM 335 N ASP B 24 7.825 3.976 -1.088 1.00 0.00 N ATOM 336 CA ASP B 24 7.551 4.602 -2.372 1.00 0.00 C ATOM 337 C ASP B 24 6.190 4.202 -2.948 1.00 0.00 C ATOM 338 O ASP B 24 5.535 5.014 -3.598 1.00 0.00 O ATOM 339 CB ASP B 24 8.669 4.198 -3.342 1.00 0.00 C ATOM 340 CG ASP B 24 10.048 4.621 -2.842 1.00 0.00 C ATOM 341 OD1 ASP B 24 10.544 3.950 -1.911 1.00 0.00 O ATOM 342 OD2 ASP B 24 10.578 5.609 -3.396 1.00 0.00 O ATOM 0 H ASP B 24 8.745 3.537 -1.067 1.00 0.00 H new ATOM 0 HA ASP B 24 7.519 5.682 -2.230 1.00 0.00 H new ATOM 0 HB2 ASP B 24 8.652 3.117 -3.484 1.00 0.00 H new ATOM 0 HB3 ASP B 24 8.483 4.650 -4.316 1.00 0.00 H new ATOM 347 N GLN B 25 5.791 2.942 -2.734 1.00 0.00 N ATOM 348 CA GLN B 25 4.621 2.331 -3.350 1.00 0.00 C ATOM 349 C GLN B 25 3.722 1.665 -2.306 1.00 0.00 C ATOM 350 O GLN B 25 4.150 1.397 -1.183 1.00 0.00 O ATOM 351 CB GLN B 25 5.102 1.305 -4.383 1.00 0.00 C ATOM 352 CG GLN B 25 6.125 0.334 -3.776 1.00 0.00 C ATOM 353 CD GLN B 25 6.355 -0.874 -4.673 1.00 0.00 C ATOM 354 OE1 GLN B 25 7.383 -0.974 -5.336 1.00 0.00 O ATOM 355 NE2 GLN B 25 5.418 -1.821 -4.671 1.00 0.00 N ATOM 0 H GLN B 25 6.290 2.308 -2.110 1.00 0.00 H new ATOM 0 HA GLN B 25 4.024 3.103 -3.836 1.00 0.00 H new ATOM 0 HB2 GLN B 25 4.249 0.745 -4.765 1.00 0.00 H new ATOM 0 HB3 GLN B 25 5.549 1.823 -5.231 1.00 0.00 H new ATOM 0 HG2 GLN B 25 7.070 0.854 -3.616 1.00 0.00 H new ATOM 0 HG3 GLN B 25 5.775 0.001 -2.799 1.00 0.00 H new ATOM 0 HE21 GLN B 25 4.576 -1.704 -4.108 1.00 0.00 H new ATOM 0 HE22 GLN B 25 5.543 -2.663 -5.233 1.00 0.00 H new ATOM 364 N CYS B 26 2.479 1.367 -2.706 1.00 0.00 N ATOM 365 CA CYS B 26 1.550 0.552 -1.935 1.00 0.00 C ATOM 366 C CYS B 26 2.161 -0.823 -1.679 1.00 0.00 C ATOM 367 O CYS B 26 2.710 -1.451 -2.580 1.00 0.00 O ATOM 368 CB CYS B 26 0.226 0.426 -2.698 1.00 0.00 C ATOM 369 SG CYS B 26 -1.047 -0.611 -1.945 1.00 0.00 S ATOM 0 H CYS B 26 2.091 1.694 -3.591 1.00 0.00 H new ATOM 0 HA CYS B 26 1.355 1.026 -0.973 1.00 0.00 H new ATOM 0 HB2 CYS B 26 -0.186 1.426 -2.833 1.00 0.00 H new ATOM 0 HB3 CYS B 26 0.442 0.033 -3.692 1.00 0.00 H new ATOM 0 HG CYS B 26 -2.222 -0.181 -2.299 1.00 0.00 H new ATOM 374 N ALA B 27 2.081 -1.291 -0.435 1.00 0.00 N ATOM 375 CA ALA B 27 2.599 -2.591 -0.046 1.00 0.00 C ATOM 376 C ALA B 27 1.789 -3.752 -0.619 1.00 0.00 C ATOM 377 O ALA B 27 2.311 -4.855 -0.755 1.00 0.00 O ATOM 378 CB ALA B 27 2.636 -2.678 1.479 1.00 0.00 C ATOM 0 H ALA B 27 1.652 -0.773 0.332 1.00 0.00 H new ATOM 0 HA ALA B 27 3.603 -2.682 -0.459 1.00 0.00 H new ATOM 0 HB1 ALA B 27 3.024 -3.652 1.779 1.00 0.00 H new ATOM 0 HB2 ALA B 27 3.282 -1.893 1.873 1.00 0.00 H new ATOM 0 HB3 ALA B 27 1.628 -2.551 1.875 1.00 0.00 H new ATOM 384 N TYR B 28 0.512 -3.508 -0.922 1.00 0.00 N ATOM 385 CA TYR B 28 -0.462 -4.514 -1.300 1.00 0.00 C ATOM 386 C TYR B 28 -0.443 -4.774 -2.803 1.00 0.00 C ATOM 387 O TYR B 28 -0.208 -5.898 -3.244 1.00 0.00 O ATOM 388 CB TYR B 28 -1.846 -4.013 -0.868 1.00 0.00 C ATOM 389 CG TYR B 28 -2.892 -5.101 -0.730 1.00 0.00 C ATOM 390 CD1 TYR B 28 -3.642 -5.519 -1.844 1.00 0.00 C ATOM 391 CD2 TYR B 28 -3.107 -5.707 0.518 1.00 0.00 C ATOM 392 CE1 TYR B 28 -4.591 -6.547 -1.712 1.00 0.00 C ATOM 393 CE2 TYR B 28 -4.030 -6.759 0.646 1.00 0.00 C ATOM 394 CZ TYR B 28 -4.775 -7.178 -0.469 1.00 0.00 C ATOM 395 OH TYR B 28 -5.680 -8.191 -0.348 1.00 0.00 O ATOM 0 H TYR B 28 0.121 -2.566 -0.908 1.00 0.00 H new ATOM 0 HA TYR B 28 -0.220 -5.456 -0.809 1.00 0.00 H new ATOM 0 HB2 TYR B 28 -1.750 -3.496 0.087 1.00 0.00 H new ATOM 0 HB3 TYR B 28 -2.196 -3.280 -1.594 1.00 0.00 H new ATOM 0 HD1 TYR B 28 -3.488 -5.048 -2.804 1.00 0.00 H new ATOM 0 HD2 TYR B 28 -2.561 -5.363 1.384 1.00 0.00 H new ATOM 0 HE1 TYR B 28 -5.179 -6.852 -2.565 1.00 0.00 H new ATOM 0 HE2 TYR B 28 -4.167 -7.245 1.601 1.00 0.00 H new ATOM 0 HH TYR B 28 -5.683 -8.518 0.576 1.00 0.00 H new ATOM 405 N CYS B 29 -0.703 -3.708 -3.566 1.00 0.00 N ATOM 406 CA CYS B 29 -0.970 -3.719 -4.999 1.00 0.00 C ATOM 407 C CYS B 29 0.042 -2.896 -5.798 1.00 0.00 C ATOM 408 O CYS B 29 0.092 -3.032 -7.019 1.00 0.00 O ATOM 409 CB CYS B 29 -2.404 -3.249 -5.262 1.00 0.00 C ATOM 410 SG CYS B 29 -2.680 -1.461 -5.312 1.00 0.00 S ATOM 0 H CYS B 29 -0.733 -2.766 -3.175 1.00 0.00 H new ATOM 0 HA CYS B 29 -0.860 -4.746 -5.347 1.00 0.00 H new ATOM 0 HB2 CYS B 29 -2.731 -3.670 -6.213 1.00 0.00 H new ATOM 0 HB3 CYS B 29 -3.047 -3.671 -4.489 1.00 0.00 H new ATOM 0 HG CYS B 29 -2.197 -0.917 -4.235 1.00 0.00 H new ATOM 415 N LYS B 30 0.865 -2.080 -5.119 1.00 0.00 N ATOM 416 CA LYS B 30 2.019 -1.410 -5.707 1.00 0.00 C ATOM 417 C LYS B 30 1.647 -0.131 -6.461 1.00 0.00 C ATOM 418 O LYS B 30 2.478 0.430 -7.173 1.00 0.00 O ATOM 419 CB LYS B 30 2.873 -2.355 -6.569 1.00 0.00 C ATOM 420 CG LYS B 30 3.045 -3.825 -6.135 1.00 0.00 C ATOM 421 CD LYS B 30 2.844 -4.195 -4.659 1.00 0.00 C ATOM 422 CE LYS B 30 3.421 -5.585 -4.372 1.00 0.00 C ATOM 423 NZ LYS B 30 2.819 -6.180 -3.165 1.00 0.00 N ATOM 0 H LYS B 30 0.738 -1.869 -4.129 1.00 0.00 H new ATOM 0 HA LYS B 30 2.639 -1.101 -4.866 1.00 0.00 H new ATOM 0 HB2 LYS B 30 2.447 -2.358 -7.572 1.00 0.00 H new ATOM 0 HB3 LYS B 30 3.868 -1.918 -6.646 1.00 0.00 H new ATOM 0 HG2 LYS B 30 2.349 -4.425 -6.722 1.00 0.00 H new ATOM 0 HG3 LYS B 30 4.051 -4.136 -6.418 1.00 0.00 H new ATOM 0 HD2 LYS B 30 3.329 -3.455 -4.023 1.00 0.00 H new ATOM 0 HD3 LYS B 30 1.782 -4.178 -4.415 1.00 0.00 H new ATOM 0 HE2 LYS B 30 3.245 -6.237 -5.227 1.00 0.00 H new ATOM 0 HE3 LYS B 30 4.501 -5.513 -4.244 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 3.279 -7.090 -2.960 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 2.950 -5.537 -2.359 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 1.803 -6.334 -3.324 1.00 0.00 H new ATOM 437 N GLU B 31 0.416 0.349 -6.270 1.00 0.00 N ATOM 438 CA GLU B 31 -0.053 1.619 -6.795 1.00 0.00 C ATOM 439 C GLU B 31 0.583 2.767 -6.001 1.00 0.00 C ATOM 440 O GLU B 31 0.840 2.640 -4.806 1.00 0.00 O ATOM 441 CB GLU B 31 -1.584 1.638 -6.726 1.00 0.00 C ATOM 442 CG GLU B 31 -2.203 2.790 -7.524 1.00 0.00 C ATOM 443 CD GLU B 31 -3.728 2.749 -7.459 1.00 0.00 C ATOM 444 OE1 GLU B 31 -4.294 1.685 -7.798 1.00 0.00 O ATOM 445 OE2 GLU B 31 -4.307 3.778 -7.048 1.00 0.00 O ATOM 0 H GLU B 31 -0.293 -0.151 -5.733 1.00 0.00 H new ATOM 0 HA GLU B 31 0.241 1.747 -7.837 1.00 0.00 H new ATOM 0 HB2 GLU B 31 -1.971 0.692 -7.104 1.00 0.00 H new ATOM 0 HB3 GLU B 31 -1.895 1.716 -5.684 1.00 0.00 H new ATOM 0 HG2 GLU B 31 -1.845 3.742 -7.131 1.00 0.00 H new ATOM 0 HG3 GLU B 31 -1.879 2.732 -8.563 1.00 0.00 H new ATOM 452 N LYS B 32 0.872 3.875 -6.687 1.00 0.00 N ATOM 453 CA LYS B 32 1.551 5.045 -6.140 1.00 0.00 C ATOM 454 C LYS B 32 0.534 6.058 -5.620 1.00 0.00 C ATOM 455 O LYS B 32 0.773 6.713 -4.607 1.00 0.00 O ATOM 456 CB LYS B 32 2.389 5.685 -7.249 1.00 0.00 C ATOM 457 CG LYS B 32 3.731 4.978 -7.469 1.00 0.00 C ATOM 458 CD LYS B 32 3.618 3.477 -7.772 1.00 0.00 C ATOM 459 CE LYS B 32 4.968 2.860 -8.153 1.00 0.00 C ATOM 460 NZ LYS B 32 5.439 3.322 -9.470 1.00 0.00 N ATOM 0 H LYS B 32 0.630 3.983 -7.672 1.00 0.00 H new ATOM 0 HA LYS B 32 2.189 4.739 -5.311 1.00 0.00 H new ATOM 0 HB2 LYS B 32 1.821 5.672 -8.179 1.00 0.00 H new ATOM 0 HB3 LYS B 32 2.572 6.731 -7.001 1.00 0.00 H new ATOM 0 HG2 LYS B 32 4.252 5.464 -8.294 1.00 0.00 H new ATOM 0 HG3 LYS B 32 4.347 5.111 -6.580 1.00 0.00 H new ATOM 0 HD2 LYS B 32 3.218 2.961 -6.899 1.00 0.00 H new ATOM 0 HD3 LYS B 32 2.908 3.325 -8.585 1.00 0.00 H new ATOM 0 HE2 LYS B 32 5.709 3.114 -7.395 1.00 0.00 H new ATOM 0 HE3 LYS B 32 4.880 1.774 -8.161 1.00 0.00 H new ATOM 0 HZ1 LYS B 32 6.252 2.746 -9.770 1.00 0.00 H new ATOM 0 HZ2 LYS B 32 4.672 3.227 -10.166 1.00 0.00 H new ATOM 0 HZ3 LYS B 32 5.727 4.319 -9.406 1.00 0.00 H new ATOM 474 N GLY B 33 -0.589 6.185 -6.336 1.00 0.00 N ATOM 475 CA GLY B 33 -1.695 7.083 -6.027 1.00 0.00 C ATOM 476 C GLY B 33 -2.196 6.975 -4.584 1.00 0.00 C ATOM 477 O GLY B 33 -2.736 7.945 -4.054 1.00 0.00 O ATOM 0 H GLY B 33 -0.754 5.639 -7.182 1.00 0.00 H new ATOM 0 HA2 GLY B 33 -1.381 8.109 -6.217 1.00 0.00 H new ATOM 0 HA3 GLY B 33 -2.522 6.872 -6.705 1.00 0.00 H new ATOM 481 N HIS B 34 -2.008 5.811 -3.950 1.00 0.00 N ATOM 482 CA HIS B 34 -2.305 5.587 -2.541 1.00 0.00 C ATOM 483 C HIS B 34 -1.201 4.723 -1.913 1.00 0.00 C ATOM 484 O HIS B 34 -0.119 4.578 -2.481 1.00 0.00 O ATOM 485 CB HIS B 34 -3.699 4.955 -2.407 1.00 0.00 C ATOM 486 CG HIS B 34 -3.794 3.585 -3.028 1.00 0.00 C ATOM 487 ND1 HIS B 34 -4.577 3.260 -4.110 1.00 0.00 N ATOM 488 CD2 HIS B 34 -3.168 2.410 -2.724 1.00 0.00 C ATOM 489 CE1 HIS B 34 -4.383 1.946 -4.327 1.00 0.00 C ATOM 490 NE2 HIS B 34 -3.554 1.321 -3.475 1.00 0.00 N ATOM 0 H HIS B 34 -1.637 4.984 -4.418 1.00 0.00 H new ATOM 0 HA HIS B 34 -2.323 6.532 -1.998 1.00 0.00 H new ATOM 0 HB2 HIS B 34 -3.959 4.886 -1.351 1.00 0.00 H new ATOM 0 HB3 HIS B 34 -4.434 5.610 -2.875 1.00 0.00 H new ATOM 0 HD1 HIS B 34 -5.182 3.887 -4.640 1.00 0.00 H new ATOM 0 HD2 HIS B 34 -2.421 2.339 -1.947 1.00 0.00 H new ATOM 0 HE1 HIS B 34 -4.866 1.424 -5.140 1.00 0.00 H new ATOM 498 N TRP B 35 -1.491 4.137 -0.745 1.00 0.00 N ATOM 499 CA TRP B 35 -0.604 3.252 -0.005 1.00 0.00 C ATOM 500 C TRP B 35 -1.391 2.055 0.541 1.00 0.00 C ATOM 501 O TRP B 35 -2.614 2.032 0.427 1.00 0.00 O ATOM 502 CB TRP B 35 0.014 4.109 1.099 1.00 0.00 C ATOM 503 CG TRP B 35 1.459 3.923 1.393 1.00 0.00 C ATOM 504 CD1 TRP B 35 2.434 3.562 0.531 1.00 0.00 C ATOM 505 CD2 TRP B 35 2.111 4.142 2.664 1.00 0.00 C ATOM 506 NE1 TRP B 35 3.636 3.491 1.199 1.00 0.00 N ATOM 507 CE2 TRP B 35 3.494 3.848 2.521 1.00 0.00 C ATOM 508 CE3 TRP B 35 1.668 4.607 3.915 1.00 0.00 C ATOM 509 CZ2 TRP B 35 4.385 3.946 3.594 1.00 0.00 C ATOM 510 CZ3 TRP B 35 2.553 4.716 4.993 1.00 0.00 C ATOM 511 CH2 TRP B 35 3.894 4.330 4.849 1.00 0.00 C ATOM 0 H TRP B 35 -2.387 4.276 -0.277 1.00 0.00 H new ATOM 0 HA TRP B 35 0.182 2.827 -0.629 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -0.143 5.156 0.838 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -0.542 3.923 2.018 1.00 0.00 H new ATOM 0 HD1 TRP B 35 2.293 3.360 -0.520 1.00 0.00 H new ATOM 0 HE1 TRP B 35 4.518 3.210 0.770 1.00 0.00 H new ATOM 0 HE3 TRP B 35 0.632 4.883 4.045 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 5.434 3.729 3.458 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 2.202 5.099 5.940 1.00 0.00 H new ATOM 0 HH2 TRP B 35 4.549 4.329 5.707 1.00 0.00 H new ATOM 522 N ALA B 36 -0.716 1.057 1.131 1.00 0.00 N ATOM 523 CA ALA B 36 -1.389 -0.137 1.660 1.00 0.00 C ATOM 524 C ALA B 36 -2.294 0.254 2.817 1.00 0.00 C ATOM 525 O ALA B 36 -3.326 -0.368 3.062 1.00 0.00 O ATOM 526 CB ALA B 36 -0.393 -1.215 2.080 1.00 0.00 C ATOM 0 H ALA B 36 0.297 1.054 1.253 1.00 0.00 H new ATOM 0 HA ALA B 36 -1.996 -0.566 0.863 1.00 0.00 H new ATOM 0 HB1 ALA B 36 -0.934 -2.080 2.465 1.00 0.00 H new ATOM 0 HB2 ALA B 36 0.204 -1.514 1.219 1.00 0.00 H new ATOM 0 HB3 ALA B 36 0.263 -0.822 2.857 1.00 0.00 H new ATOM 532 N LYS B 37 -1.899 1.343 3.476 1.00 0.00 N ATOM 533 CA LYS B 37 -2.632 2.070 4.467 1.00 0.00 C ATOM 534 C LYS B 37 -4.057 2.388 3.991 1.00 0.00 C ATOM 535 O LYS B 37 -5.003 2.306 4.770 1.00 0.00 O ATOM 536 CB LYS B 37 -1.810 3.337 4.702 1.00 0.00 C ATOM 537 CG LYS B 37 -2.009 3.775 6.139 1.00 0.00 C ATOM 538 CD LYS B 37 -1.318 5.108 6.442 1.00 0.00 C ATOM 539 CE LYS B 37 -1.224 5.364 7.949 1.00 0.00 C ATOM 540 NZ LYS B 37 -2.548 5.385 8.593 1.00 0.00 N ATOM 0 H LYS B 37 -0.983 1.758 3.304 1.00 0.00 H new ATOM 0 HA LYS B 37 -2.764 1.498 5.386 1.00 0.00 H new ATOM 0 HB2 LYS B 37 -0.755 3.147 4.506 1.00 0.00 H new ATOM 0 HB3 LYS B 37 -2.124 4.125 4.018 1.00 0.00 H new ATOM 0 HG2 LYS B 37 -3.076 3.866 6.344 1.00 0.00 H new ATOM 0 HG3 LYS B 37 -1.621 3.007 6.808 1.00 0.00 H new ATOM 0 HD2 LYS B 37 -0.318 5.107 6.009 1.00 0.00 H new ATOM 0 HD3 LYS B 37 -1.869 5.920 5.968 1.00 0.00 H new ATOM 0 HE2 LYS B 37 -0.610 4.590 8.410 1.00 0.00 H new ATOM 0 HE3 LYS B 37 -0.722 6.315 8.124 1.00 0.00 H new ATOM 0 HZ1 LYS B 37 -2.447 5.678 9.586 1.00 0.00 H new ATOM 0 HZ2 LYS B 37 -3.166 6.058 8.095 1.00 0.00 H new ATOM 0 HZ3 LYS B 37 -2.968 4.435 8.554 1.00 0.00 H new ATOM 554 N ASP B 38 -4.181 2.764 2.711 1.00 0.00 N ATOM 555 CA ASP B 38 -5.367 3.308 2.066 1.00 0.00 C ATOM 556 C ASP B 38 -5.823 2.476 0.853 1.00 0.00 C ATOM 557 O ASP B 38 -6.581 2.976 0.022 1.00 0.00 O ATOM 558 CB ASP B 38 -4.977 4.711 1.588 1.00 0.00 C ATOM 559 CG ASP B 38 -6.179 5.614 1.323 1.00 0.00 C ATOM 560 OD1 ASP B 38 -6.940 5.845 2.288 1.00 0.00 O ATOM 561 OD2 ASP B 38 -6.305 6.068 0.165 1.00 0.00 O ATOM 0 H ASP B 38 -3.398 2.688 2.061 1.00 0.00 H new ATOM 0 HA ASP B 38 -6.198 3.306 2.771 1.00 0.00 H new ATOM 0 HB2 ASP B 38 -4.338 5.178 2.338 1.00 0.00 H new ATOM 0 HB3 ASP B 38 -4.387 4.626 0.675 1.00 0.00 H new ATOM 566 N CYS B 39 -5.355 1.229 0.707 1.00 0.00 N ATOM 567 CA CYS B 39 -5.558 0.466 -0.521 1.00 0.00 C ATOM 568 C CYS B 39 -7.007 -0.020 -0.665 1.00 0.00 C ATOM 569 O CYS B 39 -7.521 -0.677 0.236 1.00 0.00 O ATOM 570 CB CYS B 39 -4.570 -0.699 -0.573 1.00 0.00 C ATOM 571 SG CYS B 39 -4.597 -1.698 -2.083 1.00 0.00 S ATOM 0 H CYS B 39 -4.833 0.731 1.428 1.00 0.00 H new ATOM 0 HA CYS B 39 -5.370 1.126 -1.368 1.00 0.00 H new ATOM 0 HB2 CYS B 39 -3.563 -0.302 -0.442 1.00 0.00 H new ATOM 0 HB3 CYS B 39 -4.767 -1.354 0.276 1.00 0.00 H new ATOM 0 HG CYS B 39 -3.823 -1.156 -2.976 1.00 0.00 H new ATOM 576 N PRO B 40 -7.683 0.274 -1.788 1.00 0.00 N ATOM 577 CA PRO B 40 -9.044 -0.160 -2.048 1.00 0.00 C ATOM 578 C PRO B 40 -9.077 -1.641 -2.435 1.00 0.00 C ATOM 579 O PRO B 40 -10.104 -2.294 -2.263 1.00 0.00 O ATOM 580 CB PRO B 40 -9.521 0.726 -3.198 1.00 0.00 C ATOM 581 CG PRO B 40 -8.251 0.957 -4.011 1.00 0.00 C ATOM 582 CD PRO B 40 -7.148 0.946 -2.956 1.00 0.00 C ATOM 0 HA PRO B 40 -9.685 -0.066 -1.171 1.00 0.00 H new ATOM 0 HB2 PRO B 40 -10.294 0.236 -3.790 1.00 0.00 H new ATOM 0 HB3 PRO B 40 -9.943 1.663 -2.836 1.00 0.00 H new ATOM 0 HG2 PRO B 40 -8.103 0.175 -4.755 1.00 0.00 H new ATOM 0 HG3 PRO B 40 -8.284 1.905 -4.547 1.00 0.00 H new ATOM 0 HD2 PRO B 40 -6.264 0.427 -3.328 1.00 0.00 H new ATOM 0 HD3 PRO B 40 -6.841 1.962 -2.709 1.00 0.00 H new ATOM 590 N LYS B 41 -7.956 -2.172 -2.946 1.00 0.00 N ATOM 591 CA LYS B 41 -7.814 -3.592 -3.238 1.00 0.00 C ATOM 592 C LYS B 41 -7.829 -4.379 -1.923 1.00 0.00 C ATOM 593 O LYS B 41 -8.399 -5.465 -1.847 1.00 0.00 O ATOM 594 CB LYS B 41 -6.526 -3.902 -4.023 1.00 0.00 C ATOM 595 CG LYS B 41 -6.079 -2.880 -5.080 1.00 0.00 C ATOM 596 CD LYS B 41 -7.081 -2.641 -6.213 1.00 0.00 C ATOM 597 CE LYS B 41 -6.440 -1.837 -7.358 1.00 0.00 C ATOM 598 NZ LYS B 41 -5.838 -0.570 -6.899 1.00 0.00 N ATOM 0 H LYS B 41 -7.126 -1.622 -3.166 1.00 0.00 H new ATOM 0 HA LYS B 41 -8.652 -3.891 -3.868 1.00 0.00 H new ATOM 0 HB2 LYS B 41 -5.714 -4.021 -3.305 1.00 0.00 H new ATOM 0 HB3 LYS B 41 -6.657 -4.864 -4.519 1.00 0.00 H new ATOM 0 HG2 LYS B 41 -5.881 -1.930 -4.584 1.00 0.00 H new ATOM 0 HG3 LYS B 41 -5.137 -3.216 -5.513 1.00 0.00 H new ATOM 0 HD2 LYS B 41 -7.440 -3.597 -6.593 1.00 0.00 H new ATOM 0 HD3 LYS B 41 -7.948 -2.104 -5.829 1.00 0.00 H new ATOM 0 HE2 LYS B 41 -5.674 -2.445 -7.838 1.00 0.00 H new ATOM 0 HE3 LYS B 41 -7.196 -1.622 -8.113 1.00 0.00 H new ATOM 0 HZ1 LYS B 41 -5.589 0.014 -7.722 1.00 0.00 H new ATOM 0 HZ2 LYS B 41 -6.520 -0.057 -6.304 1.00 0.00 H new ATOM 0 HZ3 LYS B 41 -4.980 -0.773 -6.347 1.00 0.00 H new ATOM 612 N LYS B 42 -7.195 -3.811 -0.890 1.00 0.00 N ATOM 613 CA LYS B 42 -7.101 -4.376 0.435 1.00 0.00 C ATOM 614 C LYS B 42 -8.464 -4.308 1.136 1.00 0.00 C ATOM 615 O LYS B 42 -9.137 -3.280 1.060 1.00 0.00 O ATOM 616 CB LYS B 42 -6.053 -3.605 1.245 1.00 0.00 C ATOM 617 CG LYS B 42 -5.849 -4.197 2.642 1.00 0.00 C ATOM 618 CD LYS B 42 -5.028 -3.227 3.499 1.00 0.00 C ATOM 619 CE LYS B 42 -5.095 -3.594 4.985 1.00 0.00 C ATOM 620 NZ LYS B 42 -6.408 -3.281 5.578 1.00 0.00 N ATOM 0 H LYS B 42 -6.720 -2.912 -0.971 1.00 0.00 H new ATOM 0 HA LYS B 42 -6.801 -5.421 0.360 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -5.105 -3.612 0.708 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -6.361 -2.563 1.335 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -6.814 -4.385 3.112 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -5.337 -5.157 2.570 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -3.990 -3.237 3.167 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -5.398 -2.212 3.357 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -4.889 -4.658 5.104 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -4.317 -3.056 5.526 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -6.347 -3.352 6.614 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -6.687 -2.315 5.313 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -7.117 -3.955 5.226 1.00 0.00 H new