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 -155:sc= 0.532 USER MOD Set 1.2: B 29 CYS SG : rot -108:sc= -1.73 USER MOD Set 1.3: B 34 HIS : no HE2:sc= -0.844 X(o=-1.2,f=-1.5) USER MOD Set 1.4: B 39 CYS SG : rot -149:sc= 0.802 USER MOD Single : B 25 GLN : amide:sc= -0.177 X(o=-0.18,f=0) USER MOD Single : B 28 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 LYS NZ :NH3+ -164:sc= 0.225 (180deg=0.152) USER MOD Single : B 32 LYS NZ :NH3+ 179:sc= 0.226 (180deg=0.212) USER MOD Single : B 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 41 LYS NZ :NH3+ -164:sc= 0.806 (180deg=0.617) USER MOD Single : B 42 LYS NZ :NH3+ 170:sc= 0.3 (180deg=0.157) USER MOD ----------------------------------------------------------------- ATOM 311 N ARG B 23 8.765 1.874 0.431 1.00 0.00 N ATOM 312 CA ARG B 23 8.386 2.691 1.567 1.00 0.00 C ATOM 313 C ARG B 23 7.187 3.560 1.184 1.00 0.00 C ATOM 314 O ARG B 23 6.135 3.480 1.810 1.00 0.00 O ATOM 315 CB ARG B 23 9.630 3.482 1.967 1.00 0.00 C ATOM 316 CG ARG B 23 9.513 4.239 3.292 1.00 0.00 C ATOM 317 CD ARG B 23 8.684 5.520 3.182 1.00 0.00 C ATOM 318 NE ARG B 23 9.193 6.560 4.092 1.00 0.00 N ATOM 319 CZ ARG B 23 9.381 7.862 3.804 1.00 0.00 C ATOM 320 NH1 ARG B 23 9.072 8.381 2.607 1.00 0.00 N ATOM 321 NH2 ARG B 23 9.893 8.674 4.736 1.00 0.00 N ATOM 0 HA ARG B 23 8.060 2.108 2.429 1.00 0.00 H new ATOM 0 HB2 ARG B 23 10.474 2.796 2.031 1.00 0.00 H new ATOM 0 HB3 ARG B 23 9.859 4.196 1.176 1.00 0.00 H new ATOM 0 HG2 ARG B 23 9.062 3.585 4.038 1.00 0.00 H new ATOM 0 HG3 ARG B 23 10.512 4.490 3.649 1.00 0.00 H new ATOM 0 HD2 ARG B 23 8.709 5.886 2.156 1.00 0.00 H new ATOM 0 HD3 ARG B 23 7.642 5.304 3.418 1.00 0.00 H new ATOM 0 HE ARG B 23 9.428 6.263 5.039 1.00 0.00 H new ATOM 0 HH11 ARG B 23 8.680 7.784 1.878 1.00 0.00 H new ATOM 0 HH12 ARG B 23 9.228 9.372 2.425 1.00 0.00 H new ATOM 0 HH21 ARG B 23 10.137 8.305 5.655 1.00 0.00 H new ATOM 0 HH22 ARG B 23 10.039 9.662 4.527 1.00 0.00 H new ATOM 335 N ASP B 24 7.363 4.379 0.143 1.00 0.00 N ATOM 336 CA ASP B 24 6.422 5.368 -0.364 1.00 0.00 C ATOM 337 C ASP B 24 5.127 4.772 -0.928 1.00 0.00 C ATOM 338 O ASP B 24 4.063 5.368 -0.767 1.00 0.00 O ATOM 339 CB ASP B 24 7.123 6.181 -1.463 1.00 0.00 C ATOM 340 CG ASP B 24 8.436 6.813 -1.004 1.00 0.00 C ATOM 341 OD1 ASP B 24 8.430 7.426 0.085 1.00 0.00 O ATOM 342 OD2 ASP B 24 9.433 6.661 -1.743 1.00 0.00 O ATOM 0 H ASP B 24 8.226 4.363 -0.400 1.00 0.00 H new ATOM 0 HA ASP B 24 6.125 5.988 0.482 1.00 0.00 H new ATOM 0 HB2 ASP B 24 7.319 5.532 -2.316 1.00 0.00 H new ATOM 0 HB3 ASP B 24 6.451 6.967 -1.808 1.00 0.00 H new ATOM 347 N GLN B 25 5.220 3.636 -1.631 1.00 0.00 N ATOM 348 CA GLN B 25 4.135 3.059 -2.420 1.00 0.00 C ATOM 349 C GLN B 25 3.321 2.016 -1.644 1.00 0.00 C ATOM 350 O GLN B 25 3.712 1.604 -0.551 1.00 0.00 O ATOM 351 CB GLN B 25 4.724 2.453 -3.704 1.00 0.00 C ATOM 352 CG GLN B 25 5.867 1.470 -3.407 1.00 0.00 C ATOM 353 CD GLN B 25 6.192 0.591 -4.612 1.00 0.00 C ATOM 354 OE1 GLN B 25 7.288 0.671 -5.159 1.00 0.00 O ATOM 355 NE2 GLN B 25 5.252 -0.261 -5.031 1.00 0.00 N ATOM 0 H GLN B 25 6.076 3.082 -1.665 1.00 0.00 H new ATOM 0 HA GLN B 25 3.435 3.857 -2.668 1.00 0.00 H new ATOM 0 HB2 GLN B 25 3.937 1.938 -4.255 1.00 0.00 H new ATOM 0 HB3 GLN B 25 5.092 3.253 -4.346 1.00 0.00 H new ATOM 0 HG2 GLN B 25 6.757 2.027 -3.114 1.00 0.00 H new ATOM 0 HG3 GLN B 25 5.592 0.839 -2.562 1.00 0.00 H new ATOM 0 HE21 GLN B 25 4.352 -0.302 -4.554 1.00 0.00 H new ATOM 0 HE22 GLN B 25 5.435 -0.870 -5.828 1.00 0.00 H new ATOM 364 N CYS B 26 2.195 1.581 -2.236 1.00 0.00 N ATOM 365 CA CYS B 26 1.357 0.516 -1.697 1.00 0.00 C ATOM 366 C CYS B 26 2.158 -0.777 -1.552 1.00 0.00 C ATOM 367 O CYS B 26 3.093 -1.029 -2.310 1.00 0.00 O ATOM 368 CB CYS B 26 0.097 0.295 -2.553 1.00 0.00 C ATOM 369 SG CYS B 26 -1.065 -0.911 -1.836 1.00 0.00 S ATOM 0 H CYS B 26 1.844 1.969 -3.112 1.00 0.00 H new ATOM 0 HA CYS B 26 1.023 0.825 -0.707 1.00 0.00 H new ATOM 0 HB2 CYS B 26 -0.416 1.248 -2.684 1.00 0.00 H new ATOM 0 HB3 CYS B 26 0.396 -0.045 -3.544 1.00 0.00 H new ATOM 0 HG CYS B 26 -1.781 -1.440 -2.783 1.00 0.00 H new ATOM 374 N ALA B 27 1.782 -1.567 -0.545 1.00 0.00 N ATOM 375 CA ALA B 27 2.444 -2.800 -0.138 1.00 0.00 C ATOM 376 C ALA B 27 1.662 -4.057 -0.531 1.00 0.00 C ATOM 377 O ALA B 27 2.209 -5.158 -0.528 1.00 0.00 O ATOM 378 CB ALA B 27 2.649 -2.755 1.377 1.00 0.00 C ATOM 0 H ALA B 27 0.970 -1.352 0.033 1.00 0.00 H new ATOM 0 HA ALA B 27 3.399 -2.863 -0.660 1.00 0.00 H new ATOM 0 HB1 ALA B 27 3.144 -3.669 1.705 1.00 0.00 H new ATOM 0 HB2 ALA B 27 3.267 -1.895 1.635 1.00 0.00 H new ATOM 0 HB3 ALA B 27 1.682 -2.668 1.873 1.00 0.00 H new ATOM 384 N TYR B 28 0.379 -3.895 -0.850 1.00 0.00 N ATOM 385 CA TYR B 28 -0.535 -4.964 -1.201 1.00 0.00 C ATOM 386 C TYR B 28 -0.501 -5.240 -2.698 1.00 0.00 C ATOM 387 O TYR B 28 -0.216 -6.355 -3.133 1.00 0.00 O ATOM 388 CB TYR B 28 -1.941 -4.519 -0.792 1.00 0.00 C ATOM 389 CG TYR B 28 -3.001 -5.602 -0.887 1.00 0.00 C ATOM 390 CD1 TYR B 28 -2.999 -6.677 0.020 1.00 0.00 C ATOM 391 CD2 TYR B 28 -3.992 -5.538 -1.883 1.00 0.00 C ATOM 392 CE1 TYR B 28 -3.994 -7.668 -0.060 1.00 0.00 C ATOM 393 CE2 TYR B 28 -4.972 -6.540 -1.981 1.00 0.00 C ATOM 394 CZ TYR B 28 -4.984 -7.597 -1.056 1.00 0.00 C ATOM 395 OH TYR B 28 -5.959 -8.548 -1.125 1.00 0.00 O ATOM 0 H TYR B 28 -0.063 -2.976 -0.870 1.00 0.00 H new ATOM 0 HA TYR B 28 -0.247 -5.881 -0.688 1.00 0.00 H new ATOM 0 HB2 TYR B 28 -1.907 -4.151 0.234 1.00 0.00 H new ATOM 0 HB3 TYR B 28 -2.240 -3.681 -1.421 1.00 0.00 H new ATOM 0 HD1 TYR B 28 -2.233 -6.742 0.778 1.00 0.00 H new ATOM 0 HD2 TYR B 28 -4.000 -4.712 -2.578 1.00 0.00 H new ATOM 0 HE1 TYR B 28 -3.998 -8.486 0.646 1.00 0.00 H new ATOM 0 HE2 TYR B 28 -5.714 -6.498 -2.765 1.00 0.00 H new ATOM 0 HH TYR B 28 -6.561 -8.346 -1.871 1.00 0.00 H new ATOM 405 N CYS B 29 -0.811 -4.191 -3.462 1.00 0.00 N ATOM 406 CA CYS B 29 -1.085 -4.222 -4.891 1.00 0.00 C ATOM 407 C CYS B 29 -0.101 -3.371 -5.690 1.00 0.00 C ATOM 408 O CYS B 29 0.034 -3.567 -6.896 1.00 0.00 O ATOM 409 CB CYS B 29 -2.516 -3.737 -5.126 1.00 0.00 C ATOM 410 SG CYS B 29 -2.778 -1.952 -5.017 1.00 0.00 S ATOM 0 H CYS B 29 -0.880 -3.250 -3.076 1.00 0.00 H new ATOM 0 HA CYS B 29 -0.967 -5.248 -5.240 1.00 0.00 H new ATOM 0 HB2 CYS B 29 -2.834 -4.071 -6.114 1.00 0.00 H new ATOM 0 HB3 CYS B 29 -3.167 -4.224 -4.400 1.00 0.00 H new ATOM 0 HG CYS B 29 -3.437 -1.676 -3.931 1.00 0.00 H new ATOM 415 N LYS B 30 0.596 -2.448 -5.014 1.00 0.00 N ATOM 416 CA LYS B 30 1.688 -1.663 -5.592 1.00 0.00 C ATOM 417 C LYS B 30 1.171 -0.673 -6.647 1.00 0.00 C ATOM 418 O LYS B 30 1.889 -0.325 -7.584 1.00 0.00 O ATOM 419 CB LYS B 30 2.774 -2.578 -6.200 1.00 0.00 C ATOM 420 CG LYS B 30 2.977 -3.959 -5.559 1.00 0.00 C ATOM 421 CD LYS B 30 3.001 -3.909 -4.031 1.00 0.00 C ATOM 422 CE LYS B 30 3.693 -5.151 -3.468 1.00 0.00 C ATOM 423 NZ LYS B 30 2.892 -6.370 -3.682 1.00 0.00 N ATOM 0 H LYS B 30 0.412 -2.225 -4.036 1.00 0.00 H new ATOM 0 HA LYS B 30 2.137 -1.090 -4.781 1.00 0.00 H new ATOM 0 HB2 LYS B 30 2.537 -2.728 -7.253 1.00 0.00 H new ATOM 0 HB3 LYS B 30 3.724 -2.045 -6.160 1.00 0.00 H new ATOM 0 HG2 LYS B 30 2.177 -4.625 -5.883 1.00 0.00 H new ATOM 0 HG3 LYS B 30 3.913 -4.386 -5.918 1.00 0.00 H new ATOM 0 HD2 LYS B 30 3.523 -3.012 -3.698 1.00 0.00 H new ATOM 0 HD3 LYS B 30 1.983 -3.846 -3.647 1.00 0.00 H new ATOM 0 HE2 LYS B 30 4.668 -5.269 -3.941 1.00 0.00 H new ATOM 0 HE3 LYS B 30 3.871 -5.016 -2.401 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 3.245 -7.130 -3.066 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 1.896 -6.175 -3.455 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 2.969 -6.666 -4.676 1.00 0.00 H new ATOM 437 N GLU B 31 -0.080 -0.232 -6.493 1.00 0.00 N ATOM 438 CA GLU B 31 -0.817 0.513 -7.511 1.00 0.00 C ATOM 439 C GLU B 31 -0.752 2.033 -7.330 1.00 0.00 C ATOM 440 O GLU B 31 -0.687 2.540 -6.211 1.00 0.00 O ATOM 441 CB GLU B 31 -2.269 0.013 -7.531 1.00 0.00 C ATOM 442 CG GLU B 31 -3.117 0.569 -8.678 1.00 0.00 C ATOM 443 CD GLU B 31 -4.494 -0.085 -8.728 1.00 0.00 C ATOM 444 OE1 GLU B 31 -5.211 0.012 -7.710 1.00 0.00 O ATOM 445 OE2 GLU B 31 -4.815 -0.661 -9.792 1.00 0.00 O ATOM 0 H GLU B 31 -0.617 -0.387 -5.640 1.00 0.00 H new ATOM 0 HA GLU B 31 -0.339 0.325 -8.472 1.00 0.00 H new ATOM 0 HB2 GLU B 31 -2.264 -1.075 -7.594 1.00 0.00 H new ATOM 0 HB3 GLU B 31 -2.743 0.275 -6.585 1.00 0.00 H new ATOM 0 HG2 GLU B 31 -3.230 1.647 -8.558 1.00 0.00 H new ATOM 0 HG3 GLU B 31 -2.602 0.406 -9.624 1.00 0.00 H new ATOM 452 N LYS B 32 -0.814 2.722 -8.479 1.00 0.00 N ATOM 453 CA LYS B 32 -0.984 4.139 -8.728 1.00 0.00 C ATOM 454 C LYS B 32 -0.478 5.071 -7.621 1.00 0.00 C ATOM 455 O LYS B 32 0.693 5.449 -7.643 1.00 0.00 O ATOM 456 CB LYS B 32 -2.451 4.369 -9.108 1.00 0.00 C ATOM 457 CG LYS B 32 -2.849 3.687 -10.429 1.00 0.00 C ATOM 458 CD LYS B 32 -4.377 3.659 -10.577 1.00 0.00 C ATOM 459 CE LYS B 32 -4.833 2.936 -11.852 1.00 0.00 C ATOM 460 NZ LYS B 32 -4.498 1.498 -11.842 1.00 0.00 N ATOM 0 H LYS B 32 -0.734 2.220 -9.364 1.00 0.00 H new ATOM 0 HA LYS B 32 -0.332 4.421 -9.555 1.00 0.00 H new ATOM 0 HB2 LYS B 32 -3.090 3.996 -8.307 1.00 0.00 H new ATOM 0 HB3 LYS B 32 -2.635 5.440 -9.190 1.00 0.00 H new ATOM 0 HG2 LYS B 32 -2.405 4.221 -11.269 1.00 0.00 H new ATOM 0 HG3 LYS B 32 -2.456 2.671 -10.454 1.00 0.00 H new ATOM 0 HD2 LYS B 32 -4.814 3.166 -9.708 1.00 0.00 H new ATOM 0 HD3 LYS B 32 -4.756 4.681 -10.588 1.00 0.00 H new ATOM 0 HE2 LYS B 32 -5.911 3.053 -11.966 1.00 0.00 H new ATOM 0 HE3 LYS B 32 -4.368 3.407 -12.718 1.00 0.00 H new ATOM 0 HZ1 LYS B 32 -4.843 1.055 -12.718 1.00 0.00 H new ATOM 0 HZ2 LYS B 32 -3.466 1.382 -11.779 1.00 0.00 H new ATOM 0 HZ3 LYS B 32 -4.948 1.042 -11.023 1.00 0.00 H new ATOM 474 N GLY B 33 -1.352 5.489 -6.695 1.00 0.00 N ATOM 475 CA GLY B 33 -1.037 6.539 -5.738 1.00 0.00 C ATOM 476 C GLY B 33 -1.899 6.443 -4.487 1.00 0.00 C ATOM 477 O GLY B 33 -2.736 7.305 -4.228 1.00 0.00 O ATOM 0 H GLY B 33 -2.292 5.105 -6.595 1.00 0.00 H new ATOM 0 HA2 GLY B 33 0.015 6.473 -5.460 1.00 0.00 H new ATOM 0 HA3 GLY B 33 -1.183 7.513 -6.206 1.00 0.00 H new ATOM 481 N HIS B 34 -1.651 5.394 -3.705 1.00 0.00 N ATOM 482 CA HIS B 34 -2.179 5.198 -2.363 1.00 0.00 C ATOM 483 C HIS B 34 -1.191 4.309 -1.600 1.00 0.00 C ATOM 484 O HIS B 34 -0.090 4.044 -2.086 1.00 0.00 O ATOM 485 CB HIS B 34 -3.612 4.640 -2.412 1.00 0.00 C ATOM 486 CG HIS B 34 -3.712 3.253 -2.985 1.00 0.00 C ATOM 487 ND1 HIS B 34 -4.328 2.929 -4.171 1.00 0.00 N ATOM 488 CD2 HIS B 34 -3.260 2.055 -2.516 1.00 0.00 C ATOM 489 CE1 HIS B 34 -4.203 1.595 -4.303 1.00 0.00 C ATOM 490 NE2 HIS B 34 -3.549 0.961 -3.314 1.00 0.00 N ATOM 0 H HIS B 34 -1.050 4.626 -4.006 1.00 0.00 H new ATOM 0 HA HIS B 34 -2.268 6.144 -1.829 1.00 0.00 H new ATOM 0 HB2 HIS B 34 -4.023 4.635 -1.402 1.00 0.00 H new ATOM 0 HB3 HIS B 34 -4.232 5.312 -3.005 1.00 0.00 H new ATOM 0 HD1 HIS B 34 -4.787 3.569 -4.819 1.00 0.00 H new ATOM 0 HD2 HIS B 34 -2.715 1.966 -1.588 1.00 0.00 H new ATOM 0 HE1 HIS B 34 -4.605 1.065 -5.154 1.00 0.00 H new ATOM 498 N TRP B 35 -1.580 3.858 -0.405 1.00 0.00 N ATOM 499 CA TRP B 35 -0.739 3.083 0.494 1.00 0.00 C ATOM 500 C TRP B 35 -1.459 1.821 0.962 1.00 0.00 C ATOM 501 O TRP B 35 -2.656 1.677 0.739 1.00 0.00 O ATOM 502 CB TRP B 35 -0.328 4.000 1.646 1.00 0.00 C ATOM 503 CG TRP B 35 1.115 3.968 2.015 1.00 0.00 C ATOM 504 CD1 TRP B 35 2.159 3.854 1.165 1.00 0.00 C ATOM 505 CD2 TRP B 35 1.691 4.083 3.338 1.00 0.00 C ATOM 506 NE1 TRP B 35 3.339 3.836 1.873 1.00 0.00 N ATOM 507 CE2 TRP B 35 3.105 3.979 3.220 1.00 0.00 C ATOM 508 CE3 TRP B 35 1.161 4.306 4.623 1.00 0.00 C ATOM 509 CZ2 TRP B 35 3.948 4.033 4.330 1.00 0.00 C ATOM 510 CZ3 TRP B 35 2.002 4.415 5.737 1.00 0.00 C ATOM 511 CH2 TRP B 35 3.389 4.250 5.598 1.00 0.00 C ATOM 0 H TRP B 35 -2.514 4.029 -0.032 1.00 0.00 H new ATOM 0 HA TRP B 35 0.159 2.731 -0.014 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -0.594 5.024 1.384 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -0.915 3.733 2.525 1.00 0.00 H new ATOM 0 HD1 TRP B 35 2.079 3.787 0.090 1.00 0.00 H new ATOM 0 HE1 TRP B 35 4.263 3.731 1.454 1.00 0.00 H new ATOM 0 HE3 TRP B 35 0.092 4.394 4.751 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 5.015 3.910 4.215 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 1.581 4.627 6.709 1.00 0.00 H new ATOM 0 HH2 TRP B 35 4.027 4.290 6.469 1.00 0.00 H new ATOM 522 N ALA B 36 -0.742 0.892 1.605 1.00 0.00 N ATOM 523 CA ALA B 36 -1.319 -0.386 2.018 1.00 0.00 C ATOM 524 C ALA B 36 -2.392 -0.116 3.063 1.00 0.00 C ATOM 525 O ALA B 36 -3.479 -0.691 3.041 1.00 0.00 O ATOM 526 CB ALA B 36 -0.229 -1.309 2.555 1.00 0.00 C ATOM 0 H ALA B 36 0.242 1.005 1.850 1.00 0.00 H new ATOM 0 HA ALA B 36 -1.775 -0.890 1.166 1.00 0.00 H new ATOM 0 HB1 ALA B 36 -0.672 -2.257 2.859 1.00 0.00 H new ATOM 0 HB2 ALA B 36 0.512 -1.488 1.776 1.00 0.00 H new ATOM 0 HB3 ALA B 36 0.253 -0.842 3.414 1.00 0.00 H new ATOM 532 N LYS B 37 -2.057 0.841 3.928 1.00 0.00 N ATOM 533 CA LYS B 37 -2.887 1.500 4.906 1.00 0.00 C ATOM 534 C LYS B 37 -4.231 1.963 4.320 1.00 0.00 C ATOM 535 O LYS B 37 -5.238 1.969 5.025 1.00 0.00 O ATOM 536 CB LYS B 37 -2.043 2.681 5.385 1.00 0.00 C ATOM 537 CG LYS B 37 -2.618 3.473 6.547 1.00 0.00 C ATOM 538 CD LYS B 37 -2.971 2.642 7.792 1.00 0.00 C ATOM 539 CE LYS B 37 -1.797 1.786 8.293 1.00 0.00 C ATOM 540 NZ LYS B 37 -2.135 1.061 9.530 1.00 0.00 N ATOM 0 H LYS B 37 -1.103 1.201 3.954 1.00 0.00 H new ATOM 0 HA LYS B 37 -3.163 0.828 5.719 1.00 0.00 H new ATOM 0 HB2 LYS B 37 -1.060 2.308 5.674 1.00 0.00 H new ATOM 0 HB3 LYS B 37 -1.892 3.360 4.546 1.00 0.00 H new ATOM 0 HG2 LYS B 37 -1.900 4.241 6.834 1.00 0.00 H new ATOM 0 HG3 LYS B 37 -3.516 3.988 6.206 1.00 0.00 H new ATOM 0 HD2 LYS B 37 -3.292 3.311 8.590 1.00 0.00 H new ATOM 0 HD3 LYS B 37 -3.815 1.992 7.561 1.00 0.00 H new ATOM 0 HE2 LYS B 37 -1.512 1.072 7.520 1.00 0.00 H new ATOM 0 HE3 LYS B 37 -0.932 2.425 8.471 1.00 0.00 H new ATOM 0 HZ1 LYS B 37 -1.317 0.495 9.835 1.00 0.00 H new ATOM 0 HZ2 LYS B 37 -2.382 1.743 10.275 1.00 0.00 H new ATOM 0 HZ3 LYS B 37 -2.944 0.432 9.354 1.00 0.00 H new ATOM 554 N ASP B 38 -4.227 2.368 3.042 1.00 0.00 N ATOM 555 CA ASP B 38 -5.338 2.993 2.333 1.00 0.00 C ATOM 556 C ASP B 38 -5.817 2.149 1.140 1.00 0.00 C ATOM 557 O ASP B 38 -6.592 2.640 0.320 1.00 0.00 O ATOM 558 CB ASP B 38 -4.836 4.351 1.811 1.00 0.00 C ATOM 559 CG ASP B 38 -5.951 5.247 1.276 1.00 0.00 C ATOM 560 OD1 ASP B 38 -7.026 5.274 1.916 1.00 0.00 O ATOM 561 OD2 ASP B 38 -5.710 5.890 0.232 1.00 0.00 O ATOM 0 H ASP B 38 -3.403 2.260 2.450 1.00 0.00 H new ATOM 0 HA ASP B 38 -6.181 3.096 3.016 1.00 0.00 H new ATOM 0 HB2 ASP B 38 -4.317 4.871 2.616 1.00 0.00 H new ATOM 0 HB3 ASP B 38 -4.106 4.180 1.019 1.00 0.00 H new ATOM 566 N CYS B 39 -5.361 0.899 1.002 1.00 0.00 N ATOM 567 CA CYS B 39 -5.582 0.137 -0.217 1.00 0.00 C ATOM 568 C CYS B 39 -7.057 -0.245 -0.392 1.00 0.00 C ATOM 569 O CYS B 39 -7.613 -0.885 0.499 1.00 0.00 O ATOM 570 CB CYS B 39 -4.707 -1.110 -0.192 1.00 0.00 C ATOM 571 SG CYS B 39 -4.655 -2.025 -1.749 1.00 0.00 S ATOM 0 H CYS B 39 -4.838 0.400 1.722 1.00 0.00 H new ATOM 0 HA CYS B 39 -5.311 0.762 -1.068 1.00 0.00 H new ATOM 0 HB2 CYS B 39 -3.692 -0.820 0.078 1.00 0.00 H new ATOM 0 HB3 CYS B 39 -5.067 -1.775 0.593 1.00 0.00 H new ATOM 0 HG CYS B 39 -4.478 -3.289 -1.504 1.00 0.00 H new ATOM 576 N PRO B 40 -7.695 0.122 -1.518 1.00 0.00 N ATOM 577 CA PRO B 40 -9.067 -0.242 -1.839 1.00 0.00 C ATOM 578 C PRO B 40 -9.159 -1.631 -2.487 1.00 0.00 C ATOM 579 O PRO B 40 -10.243 -2.210 -2.520 1.00 0.00 O ATOM 580 CB PRO B 40 -9.529 0.840 -2.815 1.00 0.00 C ATOM 581 CG PRO B 40 -8.258 1.134 -3.610 1.00 0.00 C ATOM 582 CD PRO B 40 -7.150 0.963 -2.572 1.00 0.00 C ATOM 0 HA PRO B 40 -9.686 -0.299 -0.944 1.00 0.00 H new ATOM 0 HB2 PRO B 40 -10.337 0.489 -3.457 1.00 0.00 H new ATOM 0 HB3 PRO B 40 -9.896 1.725 -2.295 1.00 0.00 H new ATOM 0 HG2 PRO B 40 -8.137 0.444 -4.445 1.00 0.00 H new ATOM 0 HG3 PRO B 40 -8.268 2.141 -4.027 1.00 0.00 H new ATOM 0 HD2 PRO B 40 -6.269 0.503 -3.018 1.00 0.00 H new ATOM 0 HD3 PRO B 40 -6.839 1.929 -2.175 1.00 0.00 H new ATOM 590 N LYS B 41 -8.044 -2.164 -3.009 1.00 0.00 N ATOM 591 CA LYS B 41 -7.981 -3.486 -3.621 1.00 0.00 C ATOM 592 C LYS B 41 -8.124 -4.520 -2.506 1.00 0.00 C ATOM 593 O LYS B 41 -8.831 -5.514 -2.653 1.00 0.00 O ATOM 594 CB LYS B 41 -6.679 -3.646 -4.424 1.00 0.00 C ATOM 595 CG LYS B 41 -6.499 -2.507 -5.444 1.00 0.00 C ATOM 596 CD LYS B 41 -6.590 -2.946 -6.907 1.00 0.00 C ATOM 597 CE LYS B 41 -5.238 -3.413 -7.452 1.00 0.00 C ATOM 598 NZ LYS B 41 -5.221 -3.429 -8.923 1.00 0.00 N ATOM 0 H LYS B 41 -7.149 -1.674 -3.014 1.00 0.00 H new ATOM 0 HA LYS B 41 -8.790 -3.629 -4.337 1.00 0.00 H new ATOM 0 HB2 LYS B 41 -5.829 -3.662 -3.741 1.00 0.00 H new ATOM 0 HB3 LYS B 41 -6.687 -4.604 -4.945 1.00 0.00 H new ATOM 0 HG2 LYS B 41 -7.257 -1.746 -5.258 1.00 0.00 H new ATOM 0 HG3 LYS B 41 -5.529 -2.038 -5.278 1.00 0.00 H new ATOM 0 HD2 LYS B 41 -7.316 -3.754 -6.998 1.00 0.00 H new ATOM 0 HD3 LYS B 41 -6.958 -2.117 -7.512 1.00 0.00 H new ATOM 0 HE2 LYS B 41 -4.451 -2.754 -7.086 1.00 0.00 H new ATOM 0 HE3 LYS B 41 -5.019 -4.412 -7.075 1.00 0.00 H new ATOM 0 HZ1 LYS B 41 -4.413 -3.994 -9.255 1.00 0.00 H new ATOM 0 HZ2 LYS B 41 -6.105 -3.848 -9.276 1.00 0.00 H new ATOM 0 HZ3 LYS B 41 -5.133 -2.456 -9.280 1.00 0.00 H new ATOM 612 N LYS B 42 -7.471 -4.239 -1.374 1.00 0.00 N ATOM 613 CA LYS B 42 -7.659 -4.932 -0.125 1.00 0.00 C ATOM 614 C LYS B 42 -8.926 -4.334 0.501 1.00 0.00 C ATOM 615 O LYS B 42 -9.233 -3.168 0.260 1.00 0.00 O ATOM 616 CB LYS B 42 -6.437 -4.677 0.770 1.00 0.00 C ATOM 617 CG LYS B 42 -6.454 -5.522 2.050 1.00 0.00 C ATOM 618 CD LYS B 42 -5.200 -5.397 2.927 1.00 0.00 C ATOM 619 CE LYS B 42 -4.788 -3.950 3.219 1.00 0.00 C ATOM 620 NZ LYS B 42 -3.853 -3.441 2.202 1.00 0.00 N ATOM 0 H LYS B 42 -6.776 -3.495 -1.315 1.00 0.00 H new ATOM 0 HA LYS B 42 -7.763 -6.009 -0.254 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -5.529 -4.894 0.208 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -6.402 -3.621 1.037 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -7.323 -5.238 2.643 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -6.584 -6.569 1.775 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -5.376 -5.912 3.871 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -4.372 -5.908 2.435 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -5.675 -3.317 3.249 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -4.323 -3.894 4.203 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -3.726 -2.417 2.329 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -2.935 -3.919 2.304 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -4.237 -3.627 1.253 1.00 0.00 H new