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 -153:sc= -0.476 USER MOD Set 1.2: B 29 CYS SG : rot 155:sc= -0.228 USER MOD Set 1.3: B 34 HIS : no HE2:sc= -2.27 X(o=-2.6,f=-2.4) USER MOD Set 1.4: B 39 CYS SG : rot 92:sc= 0.363 USER MOD Single : B 25 GLN :FLIP amide:sc= 0 F(o=-0.52,f=0) USER MOD Single : B 28 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 32 LYS NZ :NH3+ -158:sc= 0.798 (180deg=0.495) USER MOD Single : B 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 41 LYS NZ :NH3+ -159:sc= 1.16 (180deg=0.792) USER MOD Single : B 42 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0562) USER MOD ----------------------------------------------------------------- ATOM 311 N ARG B 23 8.042 2.623 -0.040 1.00 0.00 N ATOM 312 CA ARG B 23 7.238 3.716 0.479 1.00 0.00 C ATOM 313 C ARG B 23 6.476 4.434 -0.635 1.00 0.00 C ATOM 314 O ARG B 23 5.356 4.892 -0.435 1.00 0.00 O ATOM 315 CB ARG B 23 8.133 4.715 1.226 1.00 0.00 C ATOM 316 CG ARG B 23 9.236 4.123 2.117 1.00 0.00 C ATOM 317 CD ARG B 23 8.723 3.053 3.089 1.00 0.00 C ATOM 318 NE ARG B 23 9.583 2.923 4.275 1.00 0.00 N ATOM 319 CZ ARG B 23 10.845 2.478 4.329 1.00 0.00 C ATOM 320 NH1 ARG B 23 11.509 2.133 3.225 1.00 0.00 N ATOM 321 NH2 ARG B 23 11.450 2.362 5.518 1.00 0.00 N ATOM 0 HA ARG B 23 6.506 3.294 1.167 1.00 0.00 H new ATOM 0 HB2 ARG B 23 8.604 5.366 0.490 1.00 0.00 H new ATOM 0 HB3 ARG B 23 7.495 5.344 1.847 1.00 0.00 H new ATOM 0 HG2 ARG B 23 10.010 3.688 1.484 1.00 0.00 H new ATOM 0 HG3 ARG B 23 9.704 4.926 2.686 1.00 0.00 H new ATOM 0 HD2 ARG B 23 7.710 3.305 3.403 1.00 0.00 H new ATOM 0 HD3 ARG B 23 8.668 2.093 2.575 1.00 0.00 H new ATOM 0 HE ARG B 23 9.168 3.206 5.163 1.00 0.00 H new ATOM 0 HH11 ARG B 23 11.056 2.205 2.314 1.00 0.00 H new ATOM 0 HH12 ARG B 23 12.470 1.797 3.292 1.00 0.00 H new ATOM 0 HH21 ARG B 23 10.950 2.612 6.371 1.00 0.00 H new ATOM 0 HH22 ARG B 23 12.411 2.024 5.570 1.00 0.00 H new ATOM 335 N ASP B 24 7.097 4.538 -1.811 1.00 0.00 N ATOM 336 CA ASP B 24 6.493 5.082 -3.019 1.00 0.00 C ATOM 337 C ASP B 24 5.213 4.330 -3.412 1.00 0.00 C ATOM 338 O ASP B 24 4.238 4.949 -3.835 1.00 0.00 O ATOM 339 CB ASP B 24 7.532 4.997 -4.146 1.00 0.00 C ATOM 340 CG ASP B 24 6.976 5.453 -5.493 1.00 0.00 C ATOM 341 OD1 ASP B 24 6.531 6.619 -5.565 1.00 0.00 O ATOM 342 OD2 ASP B 24 7.005 4.625 -6.428 1.00 0.00 O ATOM 0 H ASP B 24 8.062 4.236 -1.949 1.00 0.00 H new ATOM 0 HA ASP B 24 6.202 6.117 -2.838 1.00 0.00 H new ATOM 0 HB2 ASP B 24 8.395 5.611 -3.887 1.00 0.00 H new ATOM 0 HB3 ASP B 24 7.886 3.970 -4.232 1.00 0.00 H new ATOM 347 N GLN B 25 5.234 2.998 -3.288 1.00 0.00 N ATOM 348 CA GLN B 25 4.218 2.093 -3.814 1.00 0.00 C ATOM 349 C GLN B 25 3.332 1.474 -2.727 1.00 0.00 C ATOM 350 O GLN B 25 3.761 1.304 -1.587 1.00 0.00 O ATOM 351 CB GLN B 25 4.930 0.999 -4.621 1.00 0.00 C ATOM 352 CG GLN B 25 5.940 0.197 -3.783 1.00 0.00 C ATOM 353 CD GLN B 25 6.527 -0.962 -4.578 1.00 0.00 C ATOM 354 OE1 GLN B 25 5.696 -1.961 -4.872 1.00 0.00 O flip ATOM 355 NE2 GLN B 25 7.708 -0.965 -4.914 1.00 0.00 N flip ATOM 0 H GLN B 25 5.986 2.509 -2.802 1.00 0.00 H new ATOM 0 HA GLN B 25 3.542 2.669 -4.445 1.00 0.00 H new ATOM 0 HB2 GLN B 25 4.186 0.318 -5.034 1.00 0.00 H new ATOM 0 HB3 GLN B 25 5.447 1.456 -5.465 1.00 0.00 H new ATOM 0 HG2 GLN B 25 6.743 0.855 -3.450 1.00 0.00 H new ATOM 0 HG3 GLN B 25 5.450 -0.185 -2.888 1.00 0.00 H new ATOM 0 HE21 GLN B 25 8.310 -0.179 -4.668 1.00 0.00 H new ATOM 0 HE22 GLN B 25 8.087 -1.753 -5.439 1.00 0.00 H new ATOM 364 N CYS B 26 2.105 1.089 -3.112 1.00 0.00 N ATOM 365 CA CYS B 26 1.193 0.295 -2.293 1.00 0.00 C ATOM 366 C CYS B 26 1.795 -1.081 -2.020 1.00 0.00 C ATOM 367 O CYS B 26 2.604 -1.580 -2.801 1.00 0.00 O ATOM 368 CB CYS B 26 -0.180 0.164 -2.979 1.00 0.00 C ATOM 369 SG CYS B 26 -1.343 -0.960 -2.141 1.00 0.00 S ATOM 0 H CYS B 26 1.716 1.330 -4.024 1.00 0.00 H new ATOM 0 HA CYS B 26 1.046 0.805 -1.341 1.00 0.00 H new ATOM 0 HB2 CYS B 26 -0.634 1.153 -3.045 1.00 0.00 H new ATOM 0 HB3 CYS B 26 -0.029 -0.186 -4.000 1.00 0.00 H new ATOM 0 HG CYS B 26 -2.177 -1.448 -3.010 1.00 0.00 H new ATOM 374 N ALA B 27 1.385 -1.693 -0.906 1.00 0.00 N ATOM 375 CA ALA B 27 1.820 -3.017 -0.493 1.00 0.00 C ATOM 376 C ALA B 27 0.767 -4.080 -0.814 1.00 0.00 C ATOM 377 O ALA B 27 0.448 -4.925 0.017 1.00 0.00 O ATOM 378 CB ALA B 27 2.164 -2.978 0.997 1.00 0.00 C ATOM 0 H ALA B 27 0.726 -1.266 -0.255 1.00 0.00 H new ATOM 0 HA ALA B 27 2.711 -3.299 -1.054 1.00 0.00 H new ATOM 0 HB1 ALA B 27 2.492 -3.966 1.321 1.00 0.00 H new ATOM 0 HB2 ALA B 27 2.963 -2.256 1.167 1.00 0.00 H new ATOM 0 HB3 ALA B 27 1.282 -2.684 1.566 1.00 0.00 H new ATOM 384 N TYR B 28 0.220 -4.040 -2.030 1.00 0.00 N ATOM 385 CA TYR B 28 -0.905 -4.875 -2.436 1.00 0.00 C ATOM 386 C TYR B 28 -1.040 -4.818 -3.953 1.00 0.00 C ATOM 387 O TYR B 28 -1.165 -5.838 -4.627 1.00 0.00 O ATOM 388 CB TYR B 28 -2.189 -4.344 -1.775 1.00 0.00 C ATOM 389 CG TYR B 28 -3.333 -5.335 -1.712 1.00 0.00 C ATOM 390 CD1 TYR B 28 -4.157 -5.532 -2.837 1.00 0.00 C ATOM 391 CD2 TYR B 28 -3.580 -6.058 -0.530 1.00 0.00 C ATOM 392 CE1 TYR B 28 -5.201 -6.470 -2.791 1.00 0.00 C ATOM 393 CE2 TYR B 28 -4.613 -7.011 -0.491 1.00 0.00 C ATOM 394 CZ TYR B 28 -5.412 -7.229 -1.628 1.00 0.00 C ATOM 395 OH TYR B 28 -6.390 -8.179 -1.608 1.00 0.00 O ATOM 0 H TYR B 28 0.552 -3.418 -2.767 1.00 0.00 H new ATOM 0 HA TYR B 28 -0.741 -5.907 -2.125 1.00 0.00 H new ATOM 0 HB2 TYR B 28 -1.951 -4.021 -0.761 1.00 0.00 H new ATOM 0 HB3 TYR B 28 -2.522 -3.461 -2.321 1.00 0.00 H new ATOM 0 HD1 TYR B 28 -3.986 -4.960 -3.737 1.00 0.00 H new ATOM 0 HD2 TYR B 28 -2.976 -5.881 0.347 1.00 0.00 H new ATOM 0 HE1 TYR B 28 -5.842 -6.608 -3.650 1.00 0.00 H new ATOM 0 HE2 TYR B 28 -4.793 -7.576 0.412 1.00 0.00 H new ATOM 0 HH TYR B 28 -6.405 -8.615 -0.730 1.00 0.00 H new ATOM 405 N CYS B 29 -1.014 -3.583 -4.455 1.00 0.00 N ATOM 406 CA CYS B 29 -1.239 -3.191 -5.834 1.00 0.00 C ATOM 407 C CYS B 29 0.085 -2.812 -6.477 1.00 0.00 C ATOM 408 O CYS B 29 0.229 -2.910 -7.694 1.00 0.00 O ATOM 409 CB CYS B 29 -2.196 -1.994 -5.862 1.00 0.00 C ATOM 410 SG CYS B 29 -3.691 -2.268 -4.923 1.00 0.00 S ATOM 0 H CYS B 29 -0.821 -2.777 -3.860 1.00 0.00 H new ATOM 0 HA CYS B 29 -1.677 -4.020 -6.389 1.00 0.00 H new ATOM 0 HB2 CYS B 29 -1.683 -1.117 -5.468 1.00 0.00 H new ATOM 0 HB3 CYS B 29 -2.459 -1.771 -6.896 1.00 0.00 H new ATOM 0 HG CYS B 29 -4.182 -1.125 -4.545 1.00 0.00 H new ATOM 415 N LYS B 30 1.037 -2.351 -5.652 1.00 0.00 N ATOM 416 CA LYS B 30 2.295 -1.778 -6.109 1.00 0.00 C ATOM 417 C LYS B 30 2.030 -0.472 -6.881 1.00 0.00 C ATOM 418 O LYS B 30 2.842 -0.042 -7.700 1.00 0.00 O ATOM 419 CB LYS B 30 3.133 -2.817 -6.884 1.00 0.00 C ATOM 420 CG LYS B 30 3.047 -4.260 -6.343 1.00 0.00 C ATOM 421 CD LYS B 30 3.422 -4.415 -4.860 1.00 0.00 C ATOM 422 CE LYS B 30 2.939 -5.750 -4.276 1.00 0.00 C ATOM 423 NZ LYS B 30 3.575 -6.911 -4.923 1.00 0.00 N ATOM 0 H LYS B 30 0.946 -2.370 -4.636 1.00 0.00 H new ATOM 0 HA LYS B 30 2.909 -1.506 -5.251 1.00 0.00 H new ATOM 0 HB2 LYS B 30 2.812 -2.816 -7.926 1.00 0.00 H new ATOM 0 HB3 LYS B 30 4.176 -2.502 -6.872 1.00 0.00 H new ATOM 0 HG2 LYS B 30 2.031 -4.627 -6.487 1.00 0.00 H new ATOM 0 HG3 LYS B 30 3.703 -4.896 -6.938 1.00 0.00 H new ATOM 0 HD2 LYS B 30 4.504 -4.343 -4.751 1.00 0.00 H new ATOM 0 HD3 LYS B 30 2.989 -3.593 -4.290 1.00 0.00 H new ATOM 0 HE2 LYS B 30 3.150 -5.773 -3.207 1.00 0.00 H new ATOM 0 HE3 LYS B 30 1.857 -5.822 -4.389 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 3.216 -7.788 -4.494 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 3.353 -6.907 -5.939 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 4.606 -6.859 -4.794 1.00 0.00 H new ATOM 437 N GLU B 31 0.877 0.147 -6.585 1.00 0.00 N ATOM 438 CA GLU B 31 0.318 1.338 -7.194 1.00 0.00 C ATOM 439 C GLU B 31 0.690 2.545 -6.339 1.00 0.00 C ATOM 440 O GLU B 31 0.664 2.478 -5.113 1.00 0.00 O ATOM 441 CB GLU B 31 -1.202 1.152 -7.259 1.00 0.00 C ATOM 442 CG GLU B 31 -1.916 2.258 -8.037 1.00 0.00 C ATOM 443 CD GLU B 31 -3.416 1.982 -8.105 1.00 0.00 C ATOM 444 OE1 GLU B 31 -3.781 0.942 -8.699 1.00 0.00 O ATOM 445 OE2 GLU B 31 -4.172 2.805 -7.545 1.00 0.00 O ATOM 0 H GLU B 31 0.269 -0.213 -5.849 1.00 0.00 H new ATOM 0 HA GLU B 31 0.706 1.500 -8.200 1.00 0.00 H new ATOM 0 HB2 GLU B 31 -1.424 0.191 -7.723 1.00 0.00 H new ATOM 0 HB3 GLU B 31 -1.600 1.116 -6.245 1.00 0.00 H new ATOM 0 HG2 GLU B 31 -1.739 3.221 -7.557 1.00 0.00 H new ATOM 0 HG3 GLU B 31 -1.506 2.324 -9.045 1.00 0.00 H new ATOM 452 N LYS B 32 1.059 3.640 -7.001 1.00 0.00 N ATOM 453 CA LYS B 32 1.623 4.832 -6.385 1.00 0.00 C ATOM 454 C LYS B 32 0.513 5.778 -5.938 1.00 0.00 C ATOM 455 O LYS B 32 0.643 6.457 -4.922 1.00 0.00 O ATOM 456 CB LYS B 32 2.511 5.530 -7.414 1.00 0.00 C ATOM 457 CG LYS B 32 3.857 4.825 -7.633 1.00 0.00 C ATOM 458 CD LYS B 32 3.735 3.397 -8.184 1.00 0.00 C ATOM 459 CE LYS B 32 5.092 2.816 -8.585 1.00 0.00 C ATOM 460 NZ LYS B 32 4.934 1.458 -9.133 1.00 0.00 N ATOM 0 H LYS B 32 0.969 3.721 -8.014 1.00 0.00 H new ATOM 0 HA LYS B 32 2.206 4.550 -5.508 1.00 0.00 H new ATOM 0 HB2 LYS B 32 1.979 5.586 -8.364 1.00 0.00 H new ATOM 0 HB3 LYS B 32 2.694 6.555 -7.090 1.00 0.00 H new ATOM 0 HG2 LYS B 32 4.458 5.419 -8.322 1.00 0.00 H new ATOM 0 HG3 LYS B 32 4.396 4.793 -6.686 1.00 0.00 H new ATOM 0 HD2 LYS B 32 3.275 2.757 -7.431 1.00 0.00 H new ATOM 0 HD3 LYS B 32 3.072 3.398 -9.049 1.00 0.00 H new ATOM 0 HE2 LYS B 32 5.565 3.460 -9.326 1.00 0.00 H new ATOM 0 HE3 LYS B 32 5.753 2.790 -7.718 1.00 0.00 H new ATOM 0 HZ1 LYS B 32 5.835 0.944 -9.052 1.00 0.00 H new ATOM 0 HZ2 LYS B 32 4.198 0.952 -8.600 1.00 0.00 H new ATOM 0 HZ3 LYS B 32 4.658 1.518 -10.134 1.00 0.00 H new ATOM 474 N GLY B 33 -0.571 5.807 -6.721 1.00 0.00 N ATOM 475 CA GLY B 33 -1.782 6.581 -6.488 1.00 0.00 C ATOM 476 C GLY B 33 -2.310 6.492 -5.054 1.00 0.00 C ATOM 477 O GLY B 33 -2.961 7.430 -4.596 1.00 0.00 O ATOM 0 H GLY B 33 -0.624 5.259 -7.580 1.00 0.00 H new ATOM 0 HA2 GLY B 33 -1.585 7.626 -6.728 1.00 0.00 H new ATOM 0 HA3 GLY B 33 -2.558 6.238 -7.172 1.00 0.00 H new ATOM 481 N HIS B 34 -2.028 5.392 -4.341 1.00 0.00 N ATOM 482 CA HIS B 34 -2.341 5.275 -2.922 1.00 0.00 C ATOM 483 C HIS B 34 -1.266 4.435 -2.222 1.00 0.00 C ATOM 484 O HIS B 34 -0.224 4.145 -2.808 1.00 0.00 O ATOM 485 CB HIS B 34 -3.758 4.705 -2.749 1.00 0.00 C ATOM 486 CG HIS B 34 -3.894 3.310 -3.295 1.00 0.00 C ATOM 487 ND1 HIS B 34 -4.590 2.959 -4.430 1.00 0.00 N ATOM 488 CD2 HIS B 34 -3.386 2.126 -2.845 1.00 0.00 C ATOM 489 CE1 HIS B 34 -4.402 1.637 -4.586 1.00 0.00 C ATOM 490 NE2 HIS B 34 -3.762 1.013 -3.584 1.00 0.00 N ATOM 0 H HIS B 34 -1.579 4.566 -4.736 1.00 0.00 H new ATOM 0 HA HIS B 34 -2.334 6.257 -2.449 1.00 0.00 H new ATOM 0 HB2 HIS B 34 -4.018 4.703 -1.690 1.00 0.00 H new ATOM 0 HB3 HIS B 34 -4.472 5.358 -3.251 1.00 0.00 H new ATOM 0 HD1 HIS B 34 -5.137 3.576 -5.030 1.00 0.00 H new ATOM 0 HD2 HIS B 34 -2.741 2.060 -1.981 1.00 0.00 H new ATOM 0 HE1 HIS B 34 -4.745 1.109 -5.464 1.00 0.00 H new ATOM 498 N TRP B 35 -1.526 4.045 -0.967 1.00 0.00 N ATOM 499 CA TRP B 35 -0.635 3.234 -0.148 1.00 0.00 C ATOM 500 C TRP B 35 -1.435 2.160 0.585 1.00 0.00 C ATOM 501 O TRP B 35 -2.658 2.251 0.626 1.00 0.00 O ATOM 502 CB TRP B 35 0.086 4.162 0.824 1.00 0.00 C ATOM 503 CG TRP B 35 1.498 3.811 1.135 1.00 0.00 C ATOM 504 CD1 TRP B 35 2.442 3.471 0.232 1.00 0.00 C ATOM 505 CD2 TRP B 35 2.160 3.807 2.424 1.00 0.00 C ATOM 506 NE1 TRP B 35 3.638 3.245 0.872 1.00 0.00 N ATOM 507 CE2 TRP B 35 3.534 3.499 2.221 1.00 0.00 C ATOM 508 CE3 TRP B 35 1.746 4.077 3.742 1.00 0.00 C ATOM 509 CZ2 TRP B 35 4.453 3.471 3.273 1.00 0.00 C ATOM 510 CZ3 TRP B 35 2.663 4.064 4.804 1.00 0.00 C ATOM 511 CH2 TRP B 35 4.014 3.758 4.570 1.00 0.00 C ATOM 0 H TRP B 35 -2.389 4.296 -0.486 1.00 0.00 H new ATOM 0 HA TRP B 35 0.102 2.721 -0.765 1.00 0.00 H new ATOM 0 HB2 TRP B 35 0.065 5.172 0.414 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -0.476 4.185 1.758 1.00 0.00 H new ATOM 0 HD1 TRP B 35 2.282 3.389 -0.833 1.00 0.00 H new ATOM 0 HE1 TRP B 35 4.490 2.930 0.408 1.00 0.00 H new ATOM 0 HE3 TRP B 35 0.707 4.297 3.939 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 5.489 3.231 3.087 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 2.329 4.290 5.806 1.00 0.00 H new ATOM 0 HH2 TRP B 35 4.714 3.744 5.392 1.00 0.00 H new ATOM 522 N ALA B 36 -0.769 1.152 1.169 1.00 0.00 N ATOM 523 CA ALA B 36 -1.460 0.020 1.795 1.00 0.00 C ATOM 524 C ALA B 36 -2.435 0.455 2.897 1.00 0.00 C ATOM 525 O ALA B 36 -3.462 -0.192 3.103 1.00 0.00 O ATOM 526 CB ALA B 36 -0.463 -1.025 2.300 1.00 0.00 C ATOM 0 H ALA B 36 0.248 1.100 1.219 1.00 0.00 H new ATOM 0 HA ALA B 36 -2.068 -0.445 1.019 1.00 0.00 H new ATOM 0 HB1 ALA B 36 -1.004 -1.852 2.759 1.00 0.00 H new ATOM 0 HB2 ALA B 36 0.128 -1.398 1.464 1.00 0.00 H new ATOM 0 HB3 ALA B 36 0.198 -0.570 3.038 1.00 0.00 H new ATOM 532 N LYS B 37 -2.141 1.578 3.570 1.00 0.00 N ATOM 533 CA LYS B 37 -3.030 2.218 4.527 1.00 0.00 C ATOM 534 C LYS B 37 -4.421 2.457 3.942 1.00 0.00 C ATOM 535 O LYS B 37 -5.431 2.103 4.546 1.00 0.00 O ATOM 536 CB LYS B 37 -2.455 3.580 4.932 1.00 0.00 C ATOM 537 CG LYS B 37 -1.310 3.414 5.933 1.00 0.00 C ATOM 538 CD LYS B 37 -0.878 4.772 6.499 1.00 0.00 C ATOM 539 CE LYS B 37 0.039 4.565 7.708 1.00 0.00 C ATOM 540 NZ LYS B 37 0.667 5.824 8.144 1.00 0.00 N ATOM 0 H LYS B 37 -1.255 2.071 3.455 1.00 0.00 H new ATOM 0 HA LYS B 37 -3.114 1.550 5.384 1.00 0.00 H new ATOM 0 HB2 LYS B 37 -2.096 4.105 4.047 1.00 0.00 H new ATOM 0 HB3 LYS B 37 -3.241 4.195 5.371 1.00 0.00 H new ATOM 0 HG2 LYS B 37 -1.624 2.760 6.746 1.00 0.00 H new ATOM 0 HG3 LYS B 37 -0.462 2.932 5.446 1.00 0.00 H new ATOM 0 HD2 LYS B 37 -0.359 5.347 5.732 1.00 0.00 H new ATOM 0 HD3 LYS B 37 -1.755 5.350 6.791 1.00 0.00 H new ATOM 0 HE2 LYS B 37 -0.536 4.142 8.532 1.00 0.00 H new ATOM 0 HE3 LYS B 37 0.814 3.841 7.456 1.00 0.00 H new ATOM 0 HZ1 LYS B 37 1.280 5.641 8.964 1.00 0.00 H new ATOM 0 HZ2 LYS B 37 1.237 6.215 7.367 1.00 0.00 H new ATOM 0 HZ3 LYS B 37 -0.071 6.507 8.409 1.00 0.00 H new ATOM 554 N ASP B 38 -4.436 3.102 2.775 1.00 0.00 N ATOM 555 CA ASP B 38 -5.593 3.647 2.088 1.00 0.00 C ATOM 556 C ASP B 38 -6.245 2.622 1.160 1.00 0.00 C ATOM 557 O ASP B 38 -7.457 2.652 0.958 1.00 0.00 O ATOM 558 CB ASP B 38 -5.073 4.819 1.251 1.00 0.00 C ATOM 559 CG ASP B 38 -6.182 5.495 0.450 1.00 0.00 C ATOM 560 OD1 ASP B 38 -6.837 6.387 1.030 1.00 0.00 O ATOM 561 OD2 ASP B 38 -6.357 5.103 -0.725 1.00 0.00 O ATOM 0 H ASP B 38 -3.575 3.266 2.253 1.00 0.00 H new ATOM 0 HA ASP B 38 -6.350 3.946 2.813 1.00 0.00 H new ATOM 0 HB2 ASP B 38 -4.604 5.552 1.908 1.00 0.00 H new ATOM 0 HB3 ASP B 38 -4.301 4.462 0.569 1.00 0.00 H new ATOM 566 N CYS B 39 -5.410 1.739 0.601 1.00 0.00 N ATOM 567 CA CYS B 39 -5.668 0.809 -0.475 1.00 0.00 C ATOM 568 C CYS B 39 -7.128 0.357 -0.615 1.00 0.00 C ATOM 569 O CYS B 39 -7.626 -0.371 0.241 1.00 0.00 O ATOM 570 CB CYS B 39 -4.725 -0.376 -0.324 1.00 0.00 C ATOM 571 SG CYS B 39 -4.948 -1.625 -1.602 1.00 0.00 S ATOM 0 H CYS B 39 -4.448 1.660 0.931 1.00 0.00 H new ATOM 0 HA CYS B 39 -5.478 1.341 -1.407 1.00 0.00 H new ATOM 0 HB2 CYS B 39 -3.696 -0.019 -0.349 1.00 0.00 H new ATOM 0 HB3 CYS B 39 -4.880 -0.833 0.653 1.00 0.00 H new ATOM 0 HG CYS B 39 -4.149 -1.376 -2.597 1.00 0.00 H new ATOM 576 N PRO B 40 -7.811 0.758 -1.699 1.00 0.00 N ATOM 577 CA PRO B 40 -9.182 0.388 -1.986 1.00 0.00 C ATOM 578 C PRO B 40 -9.319 -1.078 -2.404 1.00 0.00 C ATOM 579 O PRO B 40 -10.391 -1.655 -2.225 1.00 0.00 O ATOM 580 CB PRO B 40 -9.622 1.354 -3.077 1.00 0.00 C ATOM 581 CG PRO B 40 -8.347 1.590 -3.876 1.00 0.00 C ATOM 582 CD PRO B 40 -7.280 1.557 -2.788 1.00 0.00 C ATOM 0 HA PRO B 40 -9.816 0.464 -1.102 1.00 0.00 H new ATOM 0 HB2 PRO B 40 -10.411 0.928 -3.696 1.00 0.00 H new ATOM 0 HB3 PRO B 40 -10.011 2.282 -2.659 1.00 0.00 H new ATOM 0 HG2 PRO B 40 -8.187 0.817 -4.627 1.00 0.00 H new ATOM 0 HG3 PRO B 40 -8.365 2.545 -4.401 1.00 0.00 H new ATOM 0 HD2 PRO B 40 -6.354 1.125 -3.168 1.00 0.00 H new ATOM 0 HD3 PRO B 40 -7.045 2.565 -2.448 1.00 0.00 H new ATOM 590 N LYS B 41 -8.259 -1.688 -2.954 1.00 0.00 N ATOM 591 CA LYS B 41 -8.304 -3.072 -3.413 1.00 0.00 C ATOM 592 C LYS B 41 -8.139 -4.058 -2.249 1.00 0.00 C ATOM 593 O LYS B 41 -8.508 -5.225 -2.376 1.00 0.00 O ATOM 594 CB LYS B 41 -7.257 -3.306 -4.509 1.00 0.00 C ATOM 595 CG LYS B 41 -7.251 -2.160 -5.530 1.00 0.00 C ATOM 596 CD LYS B 41 -6.493 -2.547 -6.803 1.00 0.00 C ATOM 597 CE LYS B 41 -5.986 -1.285 -7.515 1.00 0.00 C ATOM 598 NZ LYS B 41 -4.990 -1.595 -8.553 1.00 0.00 N ATOM 0 H LYS B 41 -7.356 -1.234 -3.090 1.00 0.00 H new ATOM 0 HA LYS B 41 -9.289 -3.256 -3.843 1.00 0.00 H new ATOM 0 HB2 LYS B 41 -6.269 -3.398 -4.057 1.00 0.00 H new ATOM 0 HB3 LYS B 41 -7.464 -4.248 -5.018 1.00 0.00 H new ATOM 0 HG2 LYS B 41 -8.277 -1.892 -5.783 1.00 0.00 H new ATOM 0 HG3 LYS B 41 -6.791 -1.277 -5.085 1.00 0.00 H new ATOM 0 HD2 LYS B 41 -5.654 -3.196 -6.553 1.00 0.00 H new ATOM 0 HD3 LYS B 41 -7.146 -3.112 -7.468 1.00 0.00 H new ATOM 0 HE2 LYS B 41 -6.829 -0.762 -7.967 1.00 0.00 H new ATOM 0 HE3 LYS B 41 -5.546 -0.608 -6.782 1.00 0.00 H new ATOM 0 HZ1 LYS B 41 -4.424 -0.746 -8.756 1.00 0.00 H new ATOM 0 HZ2 LYS B 41 -4.365 -2.356 -8.218 1.00 0.00 H new ATOM 0 HZ3 LYS B 41 -5.476 -1.902 -9.420 1.00 0.00 H new ATOM 612 N LYS B 42 -7.606 -3.590 -1.112 1.00 0.00 N ATOM 613 CA LYS B 42 -7.467 -4.367 0.107 1.00 0.00 C ATOM 614 C LYS B 42 -8.856 -4.656 0.693 1.00 0.00 C ATOM 615 O LYS B 42 -9.723 -3.784 0.645 1.00 0.00 O ATOM 616 CB LYS B 42 -6.612 -3.568 1.100 1.00 0.00 C ATOM 617 CG LYS B 42 -6.351 -4.323 2.401 1.00 0.00 C ATOM 618 CD LYS B 42 -5.777 -3.367 3.449 1.00 0.00 C ATOM 619 CE LYS B 42 -5.478 -4.088 4.763 1.00 0.00 C ATOM 620 NZ LYS B 42 -6.699 -4.583 5.424 1.00 0.00 N ATOM 0 H LYS B 42 -7.254 -2.637 -1.022 1.00 0.00 H new ATOM 0 HA LYS B 42 -6.980 -5.320 -0.101 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -5.659 -3.319 0.633 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -7.112 -2.626 1.326 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -7.277 -4.765 2.768 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -5.655 -5.143 2.223 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -4.863 -2.913 3.066 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -6.484 -2.557 3.630 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -4.808 -4.926 4.570 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -4.954 -3.409 5.436 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -6.460 -4.942 6.370 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -7.385 -3.807 5.511 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -7.114 -5.350 4.857 1.00 0.00 H new